USER  MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3
USER  MOD reduce.3.24.130724 removed 86 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   7 SER OG  :   rot  180:sc=       0
USER  MOD Single : A   8 CYS SG  :   rot  180:sc=       0
USER  MOD Single : A  13 THR OG1 :   rot   53:sc=    1.15
USER  MOD -----------------------------------------------------------------
ATOM     44  N   ARG A   4      13.132  11.365  -5.716  1.00  0.00           N
ATOM     45  CA  ARG A   4      13.474  11.633  -4.323  1.00  0.00           C
ATOM     46  C   ARG A   4      12.338  11.229  -3.393  1.00  0.00           C
ATOM     47  O   ARG A   4      12.544  11.001  -2.201  1.00  0.00           O
ATOM     48  CB  ARG A   4      13.809  13.113  -4.129  1.00  0.00           C
ATOM     49  CG  ARG A   4      12.749  14.054  -4.679  1.00  0.00           C
ATOM     50  CD  ARG A   4      13.032  15.498  -4.295  1.00  0.00           C
ATOM     51  NE  ARG A   4      12.132  16.430  -4.969  1.00  0.00           N
ATOM     52  CZ  ARG A   4      10.842  16.565  -4.667  1.00  0.00           C
ATOM     53  NH1 ARG A   4      10.299  15.830  -3.704  1.00  0.00           N
ATOM     54  NH2 ARG A   4      10.094  17.436  -5.330  1.00  0.00           N
ATOM      0  HA  ARG A   4      14.351  11.036  -4.073  1.00  0.00           H   new
ATOM      0  HB2 ARG A   4      13.942  13.311  -3.065  1.00  0.00           H   new
ATOM      0  HB3 ARG A   4      14.761  13.328  -4.614  1.00  0.00           H   new
ATOM      0  HG2 ARG A   4      12.711  13.966  -5.765  1.00  0.00           H   new
ATOM      0  HG3 ARG A   4      11.770  13.761  -4.301  1.00  0.00           H   new
ATOM      0  HD2 ARG A   4      12.931  15.613  -3.216  1.00  0.00           H   new
ATOM      0  HD3 ARG A   4      14.064  15.744  -4.546  1.00  0.00           H   new
ATOM      0  HE  ARG A   4      12.514  17.012  -5.715  1.00  0.00           H   new
ATOM      0 HH11 ARG A   4      10.870  15.158  -3.192  1.00  0.00           H   new
ATOM      0 HH12 ARG A   4       9.310  15.937  -3.477  1.00  0.00           H   new
ATOM      0 HH21 ARG A   4      10.507  18.002  -6.071  1.00  0.00           H   new
ATOM      0 HH22 ARG A   4       9.106  17.540  -5.099  1.00  0.00           H   new
ATOM     68  N   GLY A   5      11.140  11.138  -3.950  1.00  0.00           N
ATOM     69  CA  GLY A   5       9.982  10.757  -3.171  1.00  0.00           C
ATOM     70  C   GLY A   5       9.962   9.274  -2.863  1.00  0.00           C
ATOM     71  O   GLY A   5       9.452   8.854  -1.824  1.00  0.00           O
ATOM      0  H   GLY A   5      10.949  11.323  -4.935  1.00  0.00           H   new
ATOM      0  HA2 GLY A   5       9.973  11.320  -2.238  1.00  0.00           H   new
ATOM      0  HA3 GLY A   5       9.076  11.026  -3.715  1.00  0.00           H   new
ATOM     75  N   PHE A   6      10.521   8.479  -3.771  1.00  0.00           N
ATOM     76  CA  PHE A   6      10.570   7.033  -3.594  1.00  0.00           C
ATOM     77  C   PHE A   6      11.589   6.647  -2.528  1.00  0.00           C
ATOM     78  O   PHE A   6      11.481   5.591  -1.904  1.00  0.00           O
ATOM     79  CB  PHE A   6      10.912   6.348  -4.919  1.00  0.00           C
ATOM     80  CG  PHE A   6      10.118   5.098  -5.171  1.00  0.00           C
ATOM     81  CD1 PHE A   6      10.250   4.000  -4.338  1.00  0.00           C
ATOM     82  CD2 PHE A   6       9.241   5.023  -6.241  1.00  0.00           C
ATOM     83  CE1 PHE A   6       9.520   2.848  -4.566  1.00  0.00           C
ATOM     84  CE2 PHE A   6       8.508   3.875  -6.475  1.00  0.00           C
ATOM     85  CZ  PHE A   6       8.648   2.785  -5.636  1.00  0.00           C
ATOM      0  H   PHE A   6      10.946   8.813  -4.636  1.00  0.00           H   new
ATOM      0  HA  PHE A   6       9.586   6.699  -3.264  1.00  0.00           H   new
ATOM      0  HB2 PHE A   6      10.740   7.049  -5.736  1.00  0.00           H   new
ATOM      0  HB3 PHE A   6      11.974   6.102  -4.928  1.00  0.00           H   new
ATOM      0  HD1 PHE A   6      10.931   4.044  -3.501  1.00  0.00           H   new
ATOM      0  HD2 PHE A   6       9.129   5.871  -6.900  1.00  0.00           H   new
ATOM      0  HE1 PHE A   6       9.631   1.998  -3.909  1.00  0.00           H   new
ATOM      0  HE2 PHE A   6       7.827   3.829  -7.312  1.00  0.00           H   new
ATOM      0  HZ  PHE A   6       8.077   1.886  -5.817  1.00  0.00           H   new
ATOM     95  N   SER A   7      12.574   7.513  -2.322  1.00  0.00           N
ATOM     96  CA  SER A   7      13.611   7.268  -1.328  1.00  0.00           C
ATOM     97  C   SER A   7      13.104   7.602   0.071  1.00  0.00           C
ATOM     98  O   SER A   7      13.045   6.735   0.943  1.00  0.00           O
ATOM     99  CB  SER A   7      14.859   8.097  -1.643  1.00  0.00           C
ATOM    100  OG  SER A   7      16.040   7.389  -1.309  1.00  0.00           O
ATOM      0  H   SER A   7      12.676   8.391  -2.830  1.00  0.00           H   new
ATOM      0  HA  SER A   7      13.872   6.210  -1.362  1.00  0.00           H   new
ATOM      0  HB2 SER A   7      14.872   8.352  -2.703  1.00  0.00           H   new
ATOM      0  HB3 SER A   7      14.825   9.035  -1.090  1.00  0.00           H   new
ATOM      0  HG  SER A   7      16.823   7.939  -1.521  1.00  0.00           H   new
ATOM    106  N   CYS A   8      12.730   8.861   0.275  1.00  0.00           N
ATOM    107  CA  CYS A   8      12.218   9.306   1.565  1.00  0.00           C
ATOM    108  C   CYS A   8      10.985   8.499   1.962  1.00  0.00           C
ATOM    109  O   CYS A   8      10.677   8.354   3.145  1.00  0.00           O
ATOM    110  CB  CYS A   8      11.877  10.796   1.518  1.00  0.00           C
ATOM    111  SG  CYS A   8      12.244  11.686   3.048  1.00  0.00           S
ATOM      0  H   CYS A   8      12.772   9.591  -0.437  1.00  0.00           H   new
ATOM      0  HA  CYS A   8      12.994   9.146   2.314  1.00  0.00           H   new
ATOM      0  HB2 CYS A   8      12.429  11.258   0.700  1.00  0.00           H   new
ATOM      0  HB3 CYS A   8      10.817  10.908   1.290  1.00  0.00           H   new
ATOM      0  HG  CYS A   8      11.923  12.938   2.909  1.00  0.00           H   new
ATOM    117  N   LEU A   9      10.285   7.973   0.960  1.00  0.00           N
ATOM    118  CA  LEU A   9       9.089   7.176   1.196  1.00  0.00           C
ATOM    119  C   LEU A   9       9.464   5.752   1.591  1.00  0.00           C
ATOM    120  O   LEU A   9       8.946   5.209   2.566  1.00  0.00           O
ATOM    121  CB  LEU A   9       8.211   7.159  -0.059  1.00  0.00           C
ATOM    122  CG  LEU A   9       6.994   6.234   0.007  1.00  0.00           C
ATOM    123  CD1 LEU A   9       5.881   6.755  -0.889  1.00  0.00           C
ATOM    124  CD2 LEU A   9       7.380   4.818  -0.390  1.00  0.00           C
ATOM      0  H   LEU A   9      10.528   8.086  -0.024  1.00  0.00           H   new
ATOM      0  HA  LEU A   9       8.529   7.627   2.015  1.00  0.00           H   new
ATOM      0  HB2 LEU A   9       7.865   8.174  -0.254  1.00  0.00           H   new
ATOM      0  HB3 LEU A   9       8.826   6.863  -0.909  1.00  0.00           H   new
ATOM      0  HG  LEU A   9       6.629   6.216   1.034  1.00  0.00           H   new
ATOM      0 HD11 LEU A   9       5.023   6.085  -0.830  1.00  0.00           H   new
ATOM      0 HD12 LEU A   9       5.586   7.752  -0.561  1.00  0.00           H   new
ATOM      0 HD13 LEU A   9       6.235   6.802  -1.919  1.00  0.00           H   new
ATOM      0 HD21 LEU A   9       6.503   4.173  -0.337  1.00  0.00           H   new
ATOM      0 HD22 LEU A   9       7.769   4.819  -1.408  1.00  0.00           H   new
ATOM      0 HD23 LEU A   9       8.145   4.445   0.291  1.00  0.00           H   new
ATOM    136  N   LEU A  10      10.375   5.155   0.827  1.00  0.00           N
ATOM    137  CA  LEU A  10      10.825   3.796   1.098  1.00  0.00           C
ATOM    138  C   LEU A  10      11.586   3.735   2.417  1.00  0.00           C
ATOM    139  O   LEU A  10      11.465   2.770   3.171  1.00  0.00           O
ATOM    140  CB  LEU A  10      11.707   3.291  -0.045  1.00  0.00           C
ATOM    141  CG  LEU A  10      12.372   1.934   0.195  1.00  0.00           C
ATOM    142  CD1 LEU A  10      12.526   1.176  -1.115  1.00  0.00           C
ATOM    143  CD2 LEU A  10      13.723   2.115   0.870  1.00  0.00           C
ATOM      0  H   LEU A  10      10.815   5.592   0.017  1.00  0.00           H   new
ATOM      0  HA  LEU A  10       9.948   3.153   1.176  1.00  0.00           H   new
ATOM      0  HB2 LEU A  10      11.101   3.226  -0.949  1.00  0.00           H   new
ATOM      0  HB3 LEU A  10      12.485   4.030  -0.236  1.00  0.00           H   new
ATOM      0  HG  LEU A  10      11.733   1.349   0.856  1.00  0.00           H   new
ATOM      0 HD11 LEU A  10      13.001   0.213  -0.925  1.00  0.00           H   new
ATOM      0 HD12 LEU A  10      11.544   1.015  -1.560  1.00  0.00           H   new
ATOM      0 HD13 LEU A  10      13.144   1.756  -1.801  1.00  0.00           H   new
ATOM      0 HD21 LEU A  10      14.182   1.140   1.033  1.00  0.00           H   new
ATOM      0 HD22 LEU A  10      14.370   2.718   0.233  1.00  0.00           H   new
ATOM      0 HD23 LEU A  10      13.587   2.617   1.828  1.00  0.00           H   new
ATOM    155  N   LEU A  11      12.364   4.777   2.694  1.00  0.00           N
ATOM    156  CA  LEU A  11      13.138   4.845   3.928  1.00  0.00           C
ATOM    157  C   LEU A  11      12.221   4.713   5.140  1.00  0.00           C
ATOM    158  O   LEU A  11      12.620   4.191   6.181  1.00  0.00           O
ATOM    159  CB  LEU A  11      13.915   6.163   3.999  1.00  0.00           C
ATOM    160  CG  LEU A  11      15.348   6.099   3.469  1.00  0.00           C
ATOM    161  CD1 LEU A  11      16.200   5.192   4.343  1.00  0.00           C
ATOM    162  CD2 LEU A  11      15.362   5.617   2.026  1.00  0.00           C
ATOM      0  H   LEU A  11      12.475   5.585   2.081  1.00  0.00           H   new
ATOM      0  HA  LEU A  11      13.848   4.018   3.934  1.00  0.00           H   new
ATOM      0  HB2 LEU A  11      13.369   6.920   3.436  1.00  0.00           H   new
ATOM      0  HB3 LEU A  11      13.942   6.496   5.037  1.00  0.00           H   new
ATOM      0  HG  LEU A  11      15.771   7.103   3.500  1.00  0.00           H   new
ATOM      0 HD11 LEU A  11      17.216   5.159   3.951  1.00  0.00           H   new
ATOM      0 HD12 LEU A  11      16.217   5.579   5.362  1.00  0.00           H   new
ATOM      0 HD13 LEU A  11      15.778   4.187   4.344  1.00  0.00           H   new
ATOM      0 HD21 LEU A  11      16.390   5.578   1.665  1.00  0.00           H   new
ATOM      0 HD22 LEU A  11      14.920   4.622   1.970  1.00  0.00           H   new
ATOM      0 HD23 LEU A  11      14.786   6.305   1.407  1.00  0.00           H   new
ATOM    174  N   LEU A  12      10.987   5.183   4.989  1.00  0.00           N
ATOM    175  CA  LEU A  12      10.004   5.114   6.063  1.00  0.00           C
ATOM    176  C   LEU A  12       9.062   3.930   5.858  1.00  0.00           C
ATOM    177  O   LEU A  12       8.527   3.377   6.818  1.00  0.00           O
ATOM    178  CB  LEU A  12       9.200   6.414   6.134  1.00  0.00           C
ATOM    179  CG  LEU A  12       8.141   6.462   7.236  1.00  0.00           C
ATOM    180  CD1 LEU A  12       8.793   6.682   8.593  1.00  0.00           C
ATOM    181  CD2 LEU A  12       7.122   7.553   6.948  1.00  0.00           C
ATOM      0  H   LEU A  12      10.644   5.616   4.132  1.00  0.00           H   new
ATOM      0  HA  LEU A  12      10.538   4.976   7.003  1.00  0.00           H   new
ATOM      0  HB2 LEU A  12       9.892   7.243   6.280  1.00  0.00           H   new
ATOM      0  HB3 LEU A  12       8.710   6.573   5.173  1.00  0.00           H   new
ATOM      0  HG  LEU A  12       7.621   5.504   7.257  1.00  0.00           H   new
ATOM      0 HD11 LEU A  12       8.024   6.713   9.365  1.00  0.00           H   new
ATOM      0 HD12 LEU A  12       9.484   5.865   8.802  1.00  0.00           H   new
ATOM      0 HD13 LEU A  12       9.339   7.625   8.586  1.00  0.00           H   new
ATOM      0 HD21 LEU A  12       6.376   7.573   7.742  1.00  0.00           H   new
ATOM      0 HD22 LEU A  12       7.626   8.518   6.900  1.00  0.00           H   new
ATOM      0 HD23 LEU A  12       6.632   7.351   5.995  1.00  0.00           H   new
ATOM    193  N   THR A  13       8.866   3.547   4.599  1.00  0.00           N
ATOM    194  CA  THR A  13       7.991   2.429   4.267  1.00  0.00           C
ATOM    195  C   THR A  13       8.659   1.099   4.600  1.00  0.00           C
ATOM    196  O   THR A  13       7.989   0.125   4.943  1.00  0.00           O
ATOM    197  CB  THR A  13       7.617   2.470   2.783  1.00  0.00           C
ATOM    198  OG1 THR A  13       6.970   3.706   2.458  1.00  0.00           O
ATOM    199  CG2 THR A  13       6.694   1.321   2.437  1.00  0.00           C
ATOM      0  H   THR A  13       9.302   3.995   3.793  1.00  0.00           H   new
ATOM      0  HA  THR A  13       7.084   2.519   4.865  1.00  0.00           H   new
ATOM      0  HB  THR A  13       8.537   2.383   2.205  1.00  0.00           H   new
ATOM      0  HG1 THR A  13       7.525   4.455   2.761  1.00  0.00           H   new
ATOM      0 HG21 THR A  13       6.438   1.366   1.378  1.00  0.00           H   new
ATOM      0 HG22 THR A  13       7.194   0.376   2.650  1.00  0.00           H   new
ATOM      0 HG23 THR A  13       5.784   1.393   3.033  1.00  0.00           H   new