USER  MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3
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+    162:sc= -0.0621   (180deg=-0.204)
USER  MOD Single : A   4 THR OG1 :   rot  105:sc=    1.11
USER  MOD Single : A   5 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A   6 SER OG  :   rot  180:sc=  0.0678
USER  MOD -----------------------------------------------------------------
ATOM      1  N   GLY A   1      -7.588  -1.276   4.588  1.00  0.00           N
ATOM      2  CA  GLY A   1      -6.738  -2.258   5.234  1.00  0.00           C
ATOM      3  C   GLY A   1      -5.917  -3.001   4.235  1.00  0.00           C
ATOM      4  O   GLY A   1      -6.007  -4.222   4.121  1.00  0.00           O
ATOM      0  H2  GLY A   1      -8.350  -0.995   5.238  1.00  0.00           H   new
ATOM      0  HA2 GLY A   1      -6.083  -1.761   5.950  1.00  0.00           H   new
ATOM      0  HA3 GLY A   1      -7.352  -2.960   5.798  1.00  0.00           H   new
ATOM      8  N   ARG A   2      -5.111  -2.275   3.527  1.00  0.00           N
ATOM      9  CA  ARG A   2      -4.342  -2.817   2.453  1.00  0.00           C
ATOM     10  C   ARG A   2      -3.176  -1.900   2.150  1.00  0.00           C
ATOM     11  O   ARG A   2      -3.366  -0.723   1.888  1.00  0.00           O
ATOM     12  CB  ARG A   2      -5.261  -2.963   1.239  1.00  0.00           C
ATOM     13  CG  ARG A   2      -4.601  -3.351  -0.061  1.00  0.00           C
ATOM     14  CD  ARG A   2      -5.647  -3.472  -1.157  1.00  0.00           C
ATOM     15  NE  ARG A   2      -6.526  -2.286  -1.212  1.00  0.00           N
ATOM     16  CZ  ARG A   2      -6.647  -1.451  -2.248  1.00  0.00           C
ATOM     17  NH1 ARG A   2      -5.838  -1.559  -3.300  1.00  0.00           N
ATOM     18  NH2 ARG A   2      -7.541  -0.477  -2.197  1.00  0.00           N
ATOM      0  H   ARG A   2      -4.967  -1.277   3.681  1.00  0.00           H   new
ATOM      0  HA  ARG A   2      -3.937  -3.794   2.718  1.00  0.00           H   new
ATOM      0  HB2 ARG A   2      -6.020  -3.710   1.473  1.00  0.00           H   new
ATOM      0  HB3 ARG A   2      -5.781  -2.017   1.089  1.00  0.00           H   new
ATOM      0  HG2 ARG A   2      -3.857  -2.605  -0.338  1.00  0.00           H   new
ATOM      0  HG3 ARG A   2      -4.074  -4.298   0.057  1.00  0.00           H   new
ATOM      0  HD2 ARG A   2      -5.152  -3.602  -2.119  1.00  0.00           H   new
ATOM      0  HD3 ARG A   2      -6.250  -4.364  -0.986  1.00  0.00           H   new
ATOM      0  HE  ARG A   2      -7.090  -2.087  -0.386  1.00  0.00           H   new
ATOM      0 HH11 ARG A   2      -5.120  -2.283  -3.319  1.00  0.00           H   new
ATOM      0 HH12 ARG A   2      -5.937  -0.918  -4.087  1.00  0.00           H   new
ATOM      0 HH21 ARG A   2      -8.130  -0.369  -1.372  1.00  0.00           H   new
ATOM      0 HH22 ARG A   2      -7.641   0.165  -2.983  1.00  0.00           H   new
ATOM     32  N   CYS A   3      -1.994  -2.424   2.234  1.00  0.00           N
ATOM     33  CA  CYS A   3      -0.803  -1.686   1.903  1.00  0.00           C
ATOM     34  C   CYS A   3      -0.121  -2.391   0.766  1.00  0.00           C
ATOM     35  O   CYS A   3      -0.209  -3.620   0.663  1.00  0.00           O
ATOM     36  CB  CYS A   3       0.163  -1.598   3.098  1.00  0.00           C
ATOM     37  SG  CYS A   3      -0.497  -0.787   4.599  1.00  0.00           S
ATOM      0  H   CYS A   3      -1.821  -3.383   2.536  1.00  0.00           H   new
ATOM      0  HA  CYS A   3      -1.083  -0.669   1.629  1.00  0.00           H   new
ATOM      0  HB2 CYS A   3       0.477  -2.608   3.362  1.00  0.00           H   new
ATOM      0  HB3 CYS A   3       1.056  -1.060   2.780  1.00  0.00           H   new
ATOM     42  N   THR A   4       0.516  -1.650  -0.100  1.00  0.00           N
ATOM     43  CA  THR A   4       1.253  -2.248  -1.164  1.00  0.00           C
ATOM     44  C   THR A   4       2.491  -2.939  -0.598  1.00  0.00           C
ATOM     45  O   THR A   4       3.185  -2.381   0.267  1.00  0.00           O
ATOM     46  CB  THR A   4       1.647  -1.203  -2.240  1.00  0.00           C
ATOM     47  OG1 THR A   4       2.309  -0.083  -1.624  1.00  0.00           O
ATOM     48  CG2 THR A   4       0.419  -0.715  -2.996  1.00  0.00           C
ATOM      0  H   THR A   4       0.535  -0.630  -0.084  1.00  0.00           H   new
ATOM      0  HA  THR A   4       0.620  -2.988  -1.653  1.00  0.00           H   new
ATOM      0  HB  THR A   4       2.325  -1.683  -2.946  1.00  0.00           H   new
ATOM      0  HG1 THR A   4       3.271  -0.133  -1.804  1.00  0.00           H   new
ATOM      0 HG21 THR A   4       0.720   0.017  -3.745  1.00  0.00           H   new
ATOM      0 HG22 THR A   4      -0.065  -1.559  -3.487  1.00  0.00           H   new
ATOM      0 HG23 THR A   4      -0.279  -0.253  -2.297  1.00  0.00           H   new
ATOM     56  N   LYS A   5       2.740  -4.161  -1.036  1.00  0.00           N
ATOM     57  CA  LYS A   5       3.900  -4.908  -0.582  1.00  0.00           C
ATOM     58  C   LYS A   5       5.137  -4.331  -1.236  1.00  0.00           C
ATOM     59  O   LYS A   5       6.267  -4.566  -0.804  1.00  0.00           O
ATOM     60  CB  LYS A   5       3.765  -6.408  -0.902  1.00  0.00           C
ATOM     61  CG  LYS A   5       3.579  -6.718  -2.385  1.00  0.00           C
ATOM     62  CD  LYS A   5       3.479  -8.209  -2.661  1.00  0.00           C
ATOM     63  CE  LYS A   5       4.747  -8.951  -2.265  1.00  0.00           C
ATOM     64  NZ  LYS A   5       4.669 -10.381  -2.616  1.00  0.00           N
ATOM      0  H   LYS A   5       2.153  -4.658  -1.707  1.00  0.00           H   new
ATOM      0  HA  LYS A   5       3.979  -4.818   0.501  1.00  0.00           H   new
ATOM      0  HB2 LYS A   5       4.654  -6.926  -0.543  1.00  0.00           H   new
ATOM      0  HB3 LYS A   5       2.916  -6.811  -0.349  1.00  0.00           H   new
ATOM      0  HG2 LYS A   5       2.677  -6.224  -2.746  1.00  0.00           H   new
ATOM      0  HG3 LYS A   5       4.416  -6.303  -2.947  1.00  0.00           H   new
ATOM      0  HD2 LYS A   5       2.632  -8.622  -2.114  1.00  0.00           H   new
ATOM      0  HD3 LYS A   5       3.282  -8.369  -3.721  1.00  0.00           H   new
ATOM      0  HE2 LYS A   5       5.605  -8.499  -2.763  1.00  0.00           H   new
ATOM      0  HE3 LYS A   5       4.911  -8.847  -1.192  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   5       5.549 -10.857  -2.332  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   5       3.865 -10.817  -2.121  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   5       4.538 -10.480  -3.643  1.00  0.00           H   new
ATOM     78  N   SER A   6       4.909  -3.617  -2.300  1.00  0.00           N
ATOM     79  CA  SER A   6       5.917  -2.922  -2.984  1.00  0.00           C
ATOM     80  C   SER A   6       5.962  -1.488  -2.472  1.00  0.00           C
ATOM     81  O   SER A   6       4.919  -0.826  -2.333  1.00  0.00           O
ATOM     82  CB  SER A   6       5.631  -2.998  -4.472  1.00  0.00           C
ATOM     83  OG  SER A   6       4.240  -2.799  -4.712  1.00  0.00           O
ATOM      0  H   SER A   6       3.983  -3.510  -2.714  1.00  0.00           H   new
ATOM      0  HA  SER A   6       6.898  -3.364  -2.809  1.00  0.00           H   new
ATOM      0  HB2 SER A   6       6.211  -2.242  -5.001  1.00  0.00           H   new
ATOM      0  HB3 SER A   6       5.940  -3.968  -4.861  1.00  0.00           H   new
ATOM      0  HG  SER A   6       4.064  -2.848  -5.675  1.00  0.00           H   new
ATOM     89  N   ILE A   7       7.139  -1.030  -2.162  1.00  0.00           N
ATOM     90  CA  ILE A   7       7.318   0.295  -1.620  1.00  0.00           C
ATOM     91  C   ILE A   7       7.499   1.307  -2.747  1.00  0.00           C
ATOM     92  O   ILE A   7       7.919   0.916  -3.852  1.00  0.00           O
ATOM     93  CB  ILE A   7       8.515   0.352  -0.643  1.00  0.00           C
ATOM     94  CG1 ILE A   7       9.818  -0.049  -1.346  1.00  0.00           C
ATOM     95  CG2 ILE A   7       8.246  -0.548   0.553  1.00  0.00           C
ATOM     96  CD1 ILE A   7      11.034   0.013  -0.460  1.00  0.00           C
ATOM      0  H   ILE A   7       8.004  -1.559  -2.275  1.00  0.00           H   new
ATOM      0  HA  ILE A   7       6.420   0.550  -1.057  1.00  0.00           H   new
ATOM      0  HB  ILE A   7       8.632   1.378  -0.293  1.00  0.00           H   new
ATOM      0 HG12 ILE A   7       9.714  -1.063  -1.732  1.00  0.00           H   new
ATOM      0 HG13 ILE A   7       9.972   0.605  -2.204  1.00  0.00           H   new
ATOM      0 HG21 ILE A   7       9.092  -0.505   1.239  1.00  0.00           H   new
ATOM      0 HG22 ILE A   7       7.345  -0.211   1.066  1.00  0.00           H   new
ATOM      0 HG23 ILE A   7       8.107  -1.574   0.212  1.00  0.00           H   new
ATOM      0 HD11 ILE A   7      11.915  -0.285  -1.029  1.00  0.00           H   new
ATOM      0 HD12 ILE A   7      11.166   1.031  -0.094  1.00  0.00           H   new
ATOM      0 HD13 ILE A   7      10.903  -0.663   0.385  1.00  0.00           H   new
ATOM    108  N   PRO A   8       7.161   2.603  -2.544  1.00  0.00           N
ATOM    109  CA  PRO A   8       6.571   3.143  -1.289  1.00  0.00           C
ATOM    110  C   PRO A   8       5.236   2.470  -0.918  1.00  0.00           C
ATOM    111  O   PRO A   8       4.359   2.288  -1.772  1.00  0.00           O
ATOM    112  CB  PRO A   8       6.342   4.629  -1.610  1.00  0.00           C
ATOM    113  CG  PRO A   8       6.390   4.712  -3.094  1.00  0.00           C
ATOM    114  CD  PRO A   8       7.364   3.667  -3.525  1.00  0.00           C
ATOM      0  HA  PRO A   8       7.224   2.967  -0.434  1.00  0.00           H   new
ATOM      0  HB2 PRO A   8       5.381   4.973  -1.226  1.00  0.00           H   new
ATOM      0  HB3 PRO A   8       7.110   5.254  -1.154  1.00  0.00           H   new
ATOM      0  HG2 PRO A   8       5.406   4.533  -3.528  1.00  0.00           H   new
ATOM      0  HG3 PRO A   8       6.708   5.702  -3.421  1.00  0.00           H   new
ATOM      0  HD2 PRO A   8       7.164   3.323  -4.540  1.00  0.00           H   new
ATOM      0  HD3 PRO A   8       8.388   4.039  -3.510  1.00  0.00           H   new
ATOM    122  N   PRO A   9       5.079   2.082   0.358  1.00  0.00           N
ATOM    123  CA  PRO A   9       3.908   1.371   0.810  1.00  0.00           C
ATOM    124  C   PRO A   9       2.689   2.270   0.913  1.00  0.00           C
ATOM    125  O   PRO A   9       2.592   3.144   1.790  1.00  0.00           O
ATOM    126  CB  PRO A   9       4.304   0.810   2.175  1.00  0.00           C
ATOM    127  CG  PRO A   9       5.395   1.700   2.668  1.00  0.00           C
ATOM    128  CD  PRO A   9       6.028   2.342   1.456  1.00  0.00           C
ATOM      0  HA  PRO A   9       3.617   0.591   0.106  1.00  0.00           H   new
ATOM      0  HB2 PRO A   9       3.457   0.810   2.861  1.00  0.00           H   new
ATOM      0  HB3 PRO A   9       4.646  -0.222   2.092  1.00  0.00           H   new
ATOM      0  HG2 PRO A   9       4.998   2.459   3.342  1.00  0.00           H   new
ATOM      0  HG3 PRO A   9       6.133   1.129   3.231  1.00  0.00           H   new
ATOM      0  HD2 PRO A   9       6.177   3.411   1.606  1.00  0.00           H   new
ATOM      0  HD3 PRO A   9       7.006   1.911   1.245  1.00  0.00           H   new
ATOM    136  N   ARG A  10       1.797   2.088  -0.005  1.00  0.00           N
ATOM    137  CA  ARG A  10       0.569   2.815  -0.037  1.00  0.00           C
ATOM    138  C   ARG A  10      -0.428   2.095   0.815  1.00  0.00           C
ATOM    139  O   ARG A  10      -0.816   0.974   0.495  1.00  0.00           O
ATOM    140  CB  ARG A  10       0.047   2.921  -1.473  1.00  0.00           C
ATOM    141  CG  ARG A  10       0.950   3.702  -2.418  1.00  0.00           C
ATOM    142  CD  ARG A  10       1.129   5.130  -1.939  1.00  0.00           C
ATOM    143  NE  ARG A  10      -0.162   5.822  -1.795  1.00  0.00           N
ATOM    144  CZ  ARG A  10      -0.426   6.786  -0.903  1.00  0.00           C
ATOM    145  NH1 ARG A  10       0.538   7.249  -0.109  1.00  0.00           N
ATOM    146  NH2 ARG A  10      -1.648   7.293  -0.819  1.00  0.00           N
ATOM      0  H   ARG A  10       1.902   1.418  -0.767  1.00  0.00           H   new
ATOM      0  HA  ARG A  10       0.730   3.824   0.342  1.00  0.00           H   new
ATOM      0  HB2 ARG A  10      -0.091   1.916  -1.871  1.00  0.00           H   new
ATOM      0  HB3 ARG A  10      -0.935   3.394  -1.455  1.00  0.00           H   new
ATOM      0  HG2 ARG A  10       1.922   3.213  -2.486  1.00  0.00           H   new
ATOM      0  HG3 ARG A  10       0.522   3.701  -3.420  1.00  0.00           H   new
ATOM      0  HD2 ARG A  10       1.651   5.130  -0.982  1.00  0.00           H   new
ATOM      0  HD3 ARG A  10       1.757   5.674  -2.644  1.00  0.00           H   new
ATOM      0  HE  ARG A  10      -0.916   5.546  -2.424  1.00  0.00           H   new
ATOM      0 HH11 ARG A  10       1.482   6.870  -0.179  1.00  0.00           H   new
ATOM      0 HH12 ARG A  10       0.332   7.983   0.569  1.00  0.00           H   new
ATOM      0 HH21 ARG A  10      -2.386   6.949  -1.433  1.00  0.00           H   new
ATOM      0 HH22 ARG A  10      -1.850   8.027  -0.140  1.00  0.00           H   new
ATOM    160  N   CYS A  11      -0.800   2.689   1.907  1.00  0.00           N
ATOM    161  CA  CYS A  11      -1.747   2.070   2.775  1.00  0.00           C
ATOM    162  C   CYS A  11      -3.101   2.687   2.591  1.00  0.00           C
ATOM    163  O   CYS A  11      -3.309   3.871   2.843  1.00  0.00           O
ATOM    164  CB  CYS A  11      -1.280   2.117   4.226  1.00  0.00           C
ATOM    165  SG  CYS A  11       0.224   1.117   4.531  1.00  0.00           S
ATOM      0  H   CYS A  11      -0.462   3.600   2.216  1.00  0.00           H   new
ATOM      0  HA  CYS A  11      -1.828   1.016   2.510  1.00  0.00           H   new
ATOM      0  HB2 CYS A  11      -1.083   3.152   4.504  1.00  0.00           H   new
ATOM      0  HB3 CYS A  11      -2.083   1.761   4.871  1.00  0.00           H   new
ATOM    170  N   PHE A  12      -4.004   1.880   2.148  1.00  0.00           N
ATOM    171  CA  PHE A  12      -5.342   2.273   1.852  1.00  0.00           C
ATOM    172  C   PHE A  12      -6.196   2.136   3.107  1.00  0.00           C
ATOM    173  O   PHE A  12      -5.904   1.286   3.967  1.00  0.00           O
ATOM    174  CB  PHE A  12      -5.901   1.376   0.738  1.00  0.00           C
ATOM    175  CG  PHE A  12      -5.147   1.448  -0.571  1.00  0.00           C
ATOM    176  CD1 PHE A  12      -5.551   2.315  -1.567  1.00  0.00           C
ATOM    177  CD2 PHE A  12      -4.045   0.638  -0.806  1.00  0.00           C
ATOM    178  CE1 PHE A  12      -4.877   2.374  -2.770  1.00  0.00           C
ATOM    179  CE2 PHE A  12      -3.365   0.694  -2.003  1.00  0.00           C
ATOM    180  CZ  PHE A  12      -3.781   1.563  -2.988  1.00  0.00           C
ATOM      0  H   PHE A  12      -3.825   0.891   1.975  1.00  0.00           H   new
ATOM      0  HA  PHE A  12      -5.358   3.311   1.518  1.00  0.00           H   new
ATOM      0  HB2 PHE A  12      -5.898   0.343   1.086  1.00  0.00           H   new
ATOM      0  HB3 PHE A  12      -6.941   1.649   0.558  1.00  0.00           H   new
ATOM      0  HD1 PHE A  12      -6.405   2.955  -1.403  1.00  0.00           H   new
ATOM      0  HD2 PHE A  12      -3.715  -0.047  -0.039  1.00  0.00           H   new
ATOM      0  HE1 PHE A  12      -5.207   3.055  -3.541  1.00  0.00           H   new
ATOM      0  HE2 PHE A  12      -2.508   0.058  -2.169  1.00  0.00           H   new
ATOM      0  HZ  PHE A  12      -3.251   1.610  -3.928  1.00  0.00           H   new
ATOM    190  N   PRO A  13      -7.261   2.951   3.251  1.00  0.00           N
ATOM    191  CA  PRO A  13      -8.154   2.898   4.416  1.00  0.00           C
ATOM    192  C   PRO A  13      -8.901   1.559   4.538  1.00  0.00           C
ATOM    193  O   PRO A  13      -9.428   1.224   5.601  1.00  0.00           O
ATOM    194  CB  PRO A  13      -9.144   4.044   4.166  1.00  0.00           C
ATOM    195  CG  PRO A  13      -8.448   4.937   3.207  1.00  0.00           C
ATOM    196  CD  PRO A  13      -7.663   4.027   2.319  1.00  0.00           C
ATOM      0  HA  PRO A  13      -7.598   2.991   5.349  1.00  0.00           H   new
ATOM      0  HB2 PRO A  13     -10.083   3.674   3.754  1.00  0.00           H   new
ATOM      0  HB3 PRO A  13      -9.386   4.567   5.091  1.00  0.00           H   new
ATOM      0  HG2 PRO A  13      -9.161   5.529   2.632  1.00  0.00           H   new
ATOM      0  HG3 PRO A  13      -7.796   5.639   3.726  1.00  0.00           H   new
ATOM      0  HD2 PRO A  13      -8.264   3.647   1.493  1.00  0.00           H   new
ATOM      0  HD3 PRO A  13      -6.801   4.530   1.881  1.00  0.00           H   new
ATOM    204  N   ASP A  14      -8.906   0.784   3.459  1.00  0.00           N
ATOM    205  CA  ASP A  14      -9.583  -0.514   3.429  1.00  0.00           C
ATOM    206  C   ASP A  14      -8.731  -1.635   4.028  1.00  0.00           C
ATOM    207  O   ASP A  14      -9.124  -2.798   4.010  1.00  0.00           O
ATOM    208  CB  ASP A  14     -10.094  -0.890   2.008  1.00  0.00           C
ATOM    209  CG  ASP A  14      -9.029  -0.971   0.922  1.00  0.00           C
ATOM    210  OD1 ASP A  14      -8.944  -0.034   0.087  1.00  0.00           O
ATOM    211  OD2 ASP A  14      -8.297  -1.968   0.849  1.00  0.00           O
ATOM      0  H   ASP A  14      -8.445   1.033   2.584  1.00  0.00           H   new
ATOM      0  HA  ASP A  14     -10.461  -0.402   4.066  1.00  0.00           H   new
ATOM      0  HB2 ASP A  14     -10.600  -1.854   2.067  1.00  0.00           H   new
ATOM      0  HB3 ASP A  14     -10.841  -0.156   1.705  1.00  0.00           H   new