USER  MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4
USER  MOD reduce.3.24.130724 removed 109 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   4 SER OG  :   rot  -29:sc=   0.043
USER  MOD Single : A   5 SER OG  :   rot  -90:sc=    1.29
USER  MOD Single : A   8 THR OG1 :   rot  -86:sc=    1.25
USER  MOD Single : A  10 GLN     :FLIP  amide:sc=       0  F(o=-1.5!,f=0)
USER  MOD -----------------------------------------------------------------
ATOM     51  N   SER A   4       6.190   0.399  -3.596  1.00  0.00           N
ATOM     52  CA  SER A   4       5.737  -0.722  -4.426  1.00  0.00           C
ATOM     53  C   SER A   4       4.343  -0.482  -5.013  1.00  0.00           C
ATOM     54  O   SER A   4       4.029  -0.981  -6.086  1.00  0.00           O
ATOM     55  CB  SER A   4       5.733  -2.018  -3.614  1.00  0.00           C
ATOM     56  OG  SER A   4       4.852  -1.926  -2.508  1.00  0.00           O
ATOM      0  HA  SER A   4       6.439  -0.808  -5.255  1.00  0.00           H   new
ATOM      0  HB2 SER A   4       5.434  -2.849  -4.252  1.00  0.00           H   new
ATOM      0  HB3 SER A   4       6.742  -2.233  -3.262  1.00  0.00           H   new
ATOM      0  HG  SER A   4       4.795  -0.994  -2.212  1.00  0.00           H   new
ATOM     62  N   SER A   5       3.514   0.285  -4.314  1.00  0.00           N
ATOM     63  CA  SER A   5       2.162   0.590  -4.790  1.00  0.00           C
ATOM     64  C   SER A   5       2.196   1.352  -6.110  1.00  0.00           C
ATOM     65  O   SER A   5       1.705   0.876  -7.131  1.00  0.00           O
ATOM     66  CB  SER A   5       1.420   1.418  -3.748  1.00  0.00           C
ATOM     67  OG  SER A   5       0.304   2.093  -4.310  1.00  0.00           O
ATOM      0  H   SER A   5       3.750   0.708  -3.417  1.00  0.00           H   new
ATOM      0  HA  SER A   5       1.644  -0.355  -4.952  1.00  0.00           H   new
ATOM      0  HB2 SER A   5       1.083   0.769  -2.940  1.00  0.00           H   new
ATOM      0  HB3 SER A   5       2.102   2.146  -3.309  1.00  0.00           H   new
ATOM      0  HG  SER A   5       0.583   2.975  -4.632  1.00  0.00           H   new
ATOM     73  N   GLU A   6       2.792   2.534  -6.081  1.00  0.00           N
ATOM     74  CA  GLU A   6       2.901   3.363  -7.271  1.00  0.00           C
ATOM     75  C   GLU A   6       3.734   2.652  -8.327  1.00  0.00           C
ATOM     76  O   GLU A   6       3.440   2.725  -9.520  1.00  0.00           O
ATOM     77  CB  GLU A   6       3.501   4.726  -6.919  1.00  0.00           C
ATOM     78  CG  GLU A   6       2.552   5.619  -6.124  1.00  0.00           C
ATOM     79  CD  GLU A   6       2.146   5.009  -4.793  1.00  0.00           C
ATOM     80  OE1 GLU A   6       3.022   4.865  -3.918  1.00  0.00           O
ATOM     81  OE2 GLU A   6       0.961   4.632  -4.642  1.00  0.00           O
ATOM      0  H   GLU A   6       3.209   2.941  -5.244  1.00  0.00           H   new
ATOM      0  HA  GLU A   6       1.905   3.532  -7.679  1.00  0.00           H   new
ATOM      0  HB2 GLU A   6       4.414   4.575  -6.343  1.00  0.00           H   new
ATOM      0  HB3 GLU A   6       3.785   5.238  -7.838  1.00  0.00           H   new
ATOM      0  HG2 GLU A   6       3.030   6.582  -5.946  1.00  0.00           H   new
ATOM      0  HG3 GLU A   6       1.659   5.812  -6.718  1.00  0.00           H   new
ATOM     88  N   LEU A   7       4.756   1.935  -7.871  1.00  0.00           N
ATOM     89  CA  LEU A   7       5.618   1.175  -8.763  1.00  0.00           C
ATOM     90  C   LEU A   7       4.840   0.063  -9.473  1.00  0.00           C
ATOM     91  O   LEU A   7       5.003  -0.127 -10.671  1.00  0.00           O
ATOM     92  CB  LEU A   7       6.805   0.577  -8.001  1.00  0.00           C
ATOM     93  CG  LEU A   7       7.823   1.592  -7.477  1.00  0.00           C
ATOM     94  CD1 LEU A   7       8.941   0.885  -6.727  1.00  0.00           C
ATOM     95  CD2 LEU A   7       8.387   2.424  -8.620  1.00  0.00           C
ATOM      0  H   LEU A   7       5.006   1.866  -6.885  1.00  0.00           H   new
ATOM      0  HA  LEU A   7       5.997   1.866  -9.516  1.00  0.00           H   new
ATOM      0  HB2 LEU A   7       6.422   0.002  -7.158  1.00  0.00           H   new
ATOM      0  HB3 LEU A   7       7.320  -0.125  -8.657  1.00  0.00           H   new
ATOM      0  HG  LEU A   7       7.315   2.263  -6.785  1.00  0.00           H   new
ATOM      0 HD11 LEU A   7       9.656   1.622  -6.361  1.00  0.00           H   new
ATOM      0 HD12 LEU A   7       8.523   0.335  -5.884  1.00  0.00           H   new
ATOM      0 HD13 LEU A   7       9.447   0.190  -7.398  1.00  0.00           H   new
ATOM      0 HD21 LEU A   7       9.109   3.140  -8.227  1.00  0.00           H   new
ATOM      0 HD22 LEU A   7       8.880   1.769  -9.338  1.00  0.00           H   new
ATOM      0 HD23 LEU A   7       7.577   2.960  -9.114  1.00  0.00           H   new
ATOM    107  N   THR A   8       3.986  -0.668  -8.741  1.00  0.00           N
ATOM    108  CA  THR A   8       3.205  -1.749  -9.360  1.00  0.00           C
ATOM    109  C   THR A   8       2.170  -1.212 -10.351  1.00  0.00           C
ATOM    110  O   THR A   8       2.030  -1.742 -11.452  1.00  0.00           O
ATOM    111  CB  THR A   8       2.501  -2.651  -8.322  1.00  0.00           C
ATOM    112  OG1 THR A   8       1.877  -1.860  -7.304  1.00  0.00           O
ATOM    113  CG2 THR A   8       3.486  -3.623  -7.690  1.00  0.00           C
ATOM      0  H   THR A   8       3.821  -0.536  -7.743  1.00  0.00           H   new
ATOM      0  HA  THR A   8       3.932  -2.357  -9.899  1.00  0.00           H   new
ATOM      0  HB  THR A   8       1.734  -3.223  -8.844  1.00  0.00           H   new
ATOM      0  HG1 THR A   8       2.529  -1.660  -6.600  1.00  0.00           H   new
ATOM      0 HG21 THR A   8       2.966  -4.247  -6.963  1.00  0.00           H   new
ATOM      0 HG22 THR A   8       3.922  -4.255  -8.464  1.00  0.00           H   new
ATOM      0 HG23 THR A   8       4.277  -3.065  -7.189  1.00  0.00           H   new
ATOM    121  N   LEU A   9       1.456  -0.154  -9.971  1.00  0.00           N
ATOM    122  CA  LEU A   9       0.450   0.450 -10.851  1.00  0.00           C
ATOM    123  C   LEU A   9       1.109   0.981 -12.118  1.00  0.00           C
ATOM    124  O   LEU A   9       0.667   0.698 -13.231  1.00  0.00           O
ATOM    125  CB  LEU A   9      -0.264   1.591 -10.137  1.00  0.00           C
ATOM    126  CG  LEU A   9      -0.716   1.267  -8.721  1.00  0.00           C
ATOM    127  CD1 LEU A   9      -1.175   2.529  -8.010  1.00  0.00           C
ATOM    128  CD2 LEU A   9      -1.823   0.224  -8.735  1.00  0.00           C
ATOM      0  H   LEU A   9       1.553   0.303  -9.064  1.00  0.00           H   new
ATOM      0  HA  LEU A   9      -0.277  -0.317 -11.116  1.00  0.00           H   new
ATOM      0  HB2 LEU A   9       0.401   2.454 -10.104  1.00  0.00           H   new
ATOM      0  HB3 LEU A   9      -1.135   1.882 -10.725  1.00  0.00           H   new
ATOM      0  HG  LEU A   9       0.132   0.853  -8.175  1.00  0.00           H   new
ATOM      0 HD11 LEU A   9      -1.495   2.281  -6.998  1.00  0.00           H   new
ATOM      0 HD12 LEU A   9      -0.351   3.241  -7.965  1.00  0.00           H   new
ATOM      0 HD13 LEU A   9      -2.008   2.972  -8.556  1.00  0.00           H   new
ATOM      0 HD21 LEU A   9      -2.131   0.007  -7.712  1.00  0.00           H   new
ATOM      0 HD22 LEU A   9      -2.675   0.605  -9.298  1.00  0.00           H   new
ATOM      0 HD23 LEU A   9      -1.457  -0.689  -9.205  1.00  0.00           H   new
ATOM    140  N   GLN A  10       2.190   1.733 -11.929  1.00  0.00           N
ATOM    141  CA  GLN A  10       2.954   2.292 -13.038  1.00  0.00           C
ATOM    142  C   GLN A  10       3.538   1.169 -13.901  1.00  0.00           C
ATOM    143  O   GLN A  10       3.623   1.286 -15.122  1.00  0.00           O
ATOM    144  CB  GLN A  10       4.062   3.186 -12.480  1.00  0.00           C
ATOM    145  CG  GLN A  10       5.065   3.678 -13.509  1.00  0.00           C
ATOM    146  CD  GLN A  10       6.118   4.587 -12.900  1.00  0.00           C
ATOM    147  OE1 GLN A  10       5.997   4.863 -11.611  1.00  0.00           O   flip
ATOM    148  NE2 GLN A  10       7.029   5.043 -13.580  1.00  0.00           N   flip
ATOM      0  H   GLN A  10       2.559   1.970 -11.008  1.00  0.00           H   new
ATOM      0  HA  GLN A  10       2.299   2.891 -13.671  1.00  0.00           H   new
ATOM      0  HB2 GLN A  10       3.604   4.050 -11.998  1.00  0.00           H   new
ATOM      0  HB3 GLN A  10       4.597   2.636 -11.706  1.00  0.00           H   new
ATOM      0  HG2 GLN A  10       5.553   2.822 -13.975  1.00  0.00           H   new
ATOM      0  HG3 GLN A  10       4.539   4.214 -14.299  1.00  0.00           H   new
ATOM      0 HE21 GLN A  10       7.092   4.809 -14.571  1.00  0.00           H   new
ATOM      0 HE22 GLN A  10       7.725   5.656 -13.155  1.00  0.00           H   new
ATOM    157  N   GLU A  11       3.915   0.073 -13.248  1.00  0.00           N
ATOM    158  CA  GLU A  11       4.470  -1.091 -13.941  1.00  0.00           C
ATOM    159  C   GLU A  11       3.402  -1.749 -14.813  1.00  0.00           C
ATOM    160  O   GLU A  11       3.619  -2.004 -16.005  1.00  0.00           O
ATOM    161  CB  GLU A  11       5.006  -2.088 -12.910  1.00  0.00           C
ATOM    162  CG  GLU A  11       5.731  -3.285 -13.496  1.00  0.00           C
ATOM    163  CD  GLU A  11       6.201  -4.243 -12.417  1.00  0.00           C
ATOM    164  OE1 GLU A  11       6.938  -3.802 -11.510  1.00  0.00           O
ATOM    165  OE2 GLU A  11       5.828  -5.433 -12.477  1.00  0.00           O
ATOM      0  H   GLU A  11       3.847  -0.036 -12.236  1.00  0.00           H   new
ATOM      0  HA  GLU A  11       5.287  -0.769 -14.587  1.00  0.00           H   new
ATOM      0  HB2 GLU A  11       5.685  -1.564 -12.238  1.00  0.00           H   new
ATOM      0  HB3 GLU A  11       4.173  -2.446 -12.305  1.00  0.00           H   new
ATOM      0  HG2 GLU A  11       5.069  -3.810 -14.185  1.00  0.00           H   new
ATOM      0  HG3 GLU A  11       6.588  -2.943 -14.076  1.00  0.00           H   new
ATOM    172  N   LEU A  12       2.236  -1.997 -14.218  1.00  0.00           N
ATOM    173  CA  LEU A  12       1.120  -2.597 -14.938  1.00  0.00           C
ATOM    174  C   LEU A  12       0.668  -1.680 -16.072  1.00  0.00           C
ATOM    175  O   LEU A  12       0.585  -2.095 -17.225  1.00  0.00           O
ATOM    176  CB  LEU A  12      -0.054  -2.855 -13.988  1.00  0.00           C
ATOM    177  CG  LEU A  12       0.237  -3.806 -12.826  1.00  0.00           C
ATOM    178  CD1 LEU A  12      -0.946  -3.853 -11.872  1.00  0.00           C
ATOM    179  CD2 LEU A  12       0.563  -5.200 -13.343  1.00  0.00           C
ATOM      0  H   LEU A  12       2.042  -1.790 -13.238  1.00  0.00           H   new
ATOM      0  HA  LEU A  12       1.454  -3.547 -15.356  1.00  0.00           H   new
ATOM      0  HB2 LEU A  12      -0.385  -1.900 -13.579  1.00  0.00           H   new
ATOM      0  HB3 LEU A  12      -0.885  -3.259 -14.566  1.00  0.00           H   new
ATOM      0  HG  LEU A  12       1.105  -3.432 -12.283  1.00  0.00           H   new
ATOM      0 HD11 LEU A  12      -0.724  -4.534 -11.050  1.00  0.00           H   new
ATOM      0 HD12 LEU A  12      -1.134  -2.855 -11.476  1.00  0.00           H   new
ATOM      0 HD13 LEU A  12      -1.830  -4.204 -12.405  1.00  0.00           H   new
ATOM      0 HD21 LEU A  12       0.767  -5.862 -12.501  1.00  0.00           H   new
ATOM      0 HD22 LEU A  12      -0.284  -5.585 -13.910  1.00  0.00           H   new
ATOM      0 HD23 LEU A  12       1.440  -5.153 -13.988  1.00  0.00           H   new
ATOM    191  N   LEU A  13       0.398  -0.420 -15.742  1.00  0.00           N
ATOM    192  CA  LEU A  13      -0.029   0.555 -16.741  1.00  0.00           C
ATOM    193  C   LEU A  13       1.163   1.252 -17.402  1.00  0.00           C
ATOM    194  O   LEU A  13       1.145   2.462 -17.627  1.00  0.00           O
ATOM    195  CB  LEU A  13      -0.973   1.590 -16.121  1.00  0.00           C
ATOM    196  CG  LEU A  13      -2.388   1.083 -15.835  1.00  0.00           C
ATOM    197  CD1 LEU A  13      -2.427   0.239 -14.569  1.00  0.00           C
ATOM    198  CD2 LEU A  13      -3.362   2.247 -15.735  1.00  0.00           C
ATOM      0  H   LEU A  13       0.467  -0.051 -14.794  1.00  0.00           H   new
ATOM      0  HA  LEU A  13      -0.566   0.009 -17.517  1.00  0.00           H   new
ATOM      0  HB2 LEU A  13      -0.535   1.947 -15.189  1.00  0.00           H   new
ATOM      0  HB3 LEU A  13      -1.039   2.447 -16.791  1.00  0.00           H   new
ATOM      0  HG  LEU A  13      -2.691   0.448 -16.667  1.00  0.00           H   new
ATOM      0 HD11 LEU A  13      -3.446  -0.106 -14.393  1.00  0.00           H   new
ATOM      0 HD12 LEU A  13      -1.767  -0.621 -14.685  1.00  0.00           H   new
ATOM      0 HD13 LEU A  13      -2.096   0.839 -13.721  1.00  0.00           H   new
ATOM      0 HD21 LEU A  13      -4.363   1.867 -15.531  1.00  0.00           H   new
ATOM      0 HD22 LEU A  13      -3.054   2.911 -14.927  1.00  0.00           H   new
ATOM      0 HD23 LEU A  13      -3.368   2.799 -16.675  1.00  0.00           H   new
ATOM    210  N   GLY A  14       2.191   0.476 -17.718  1.00  0.00           N
ATOM    211  CA  GLY A  14       3.374   1.033 -18.359  1.00  0.00           C
ATOM    212  C   GLY A  14       4.101   0.031 -19.247  1.00  0.00           C
ATOM    213  O   GLY A  14       4.344   0.299 -20.425  1.00  0.00           O
ATOM      0  H   GLY A  14       2.230  -0.528 -17.544  1.00  0.00           H   new
ATOM      0  HA2 GLY A  14       3.083   1.896 -18.958  1.00  0.00           H   new
ATOM      0  HA3 GLY A  14       4.059   1.394 -17.592  1.00  0.00           H   new
ATOM    217  N   GLU A  15       4.450  -1.123 -18.684  1.00  0.00           N
ATOM    218  CA  GLU A  15       5.156  -2.160 -19.440  1.00  0.00           C
ATOM    219  C   GLU A  15       4.316  -3.431 -19.595  1.00  0.00           C
ATOM    220  O   GLU A  15       4.408  -4.111 -20.616  1.00  0.00           O
ATOM    221  CB  GLU A  15       6.500  -2.479 -18.783  1.00  0.00           C
ATOM    222  CG  GLU A  15       7.539  -1.391 -18.999  1.00  0.00           C
ATOM    223  CD  GLU A  15       8.802  -1.606 -18.192  1.00  0.00           C
ATOM    224  OE1 GLU A  15       9.442  -2.669 -18.342  1.00  0.00           O
ATOM    225  OE2 GLU A  15       9.155  -0.702 -17.408  1.00  0.00           O
ATOM      0  H   GLU A  15       4.258  -1.365 -17.712  1.00  0.00           H   new
ATOM      0  HA  GLU A  15       5.336  -1.768 -20.441  1.00  0.00           H   new
ATOM      0  HB2 GLU A  15       6.350  -2.623 -17.713  1.00  0.00           H   new
ATOM      0  HB3 GLU A  15       6.879  -3.420 -19.182  1.00  0.00           H   new
ATOM      0  HG2 GLU A  15       7.795  -1.346 -20.058  1.00  0.00           H   new
ATOM      0  HG3 GLU A  15       7.106  -0.426 -18.735  1.00  0.00           H   new
ATOM    232  N   GLU A  16       3.489  -3.746 -18.591  1.00  0.00           N
ATOM    233  CA  GLU A  16       2.631  -4.936 -18.654  1.00  0.00           C
ATOM    234  C   GLU A  16       1.745  -4.887 -19.907  1.00  0.00           C
ATOM    235  O   GLU A  16       1.672  -5.852 -20.670  1.00  0.00           O
ATOM    236  CB  GLU A  16       1.776  -5.044 -17.381  1.00  0.00           C
ATOM    237  CG  GLU A  16       0.829  -6.239 -17.354  1.00  0.00           C
ATOM    238  CD  GLU A  16      -0.625  -5.841 -17.540  1.00  0.00           C
ATOM    239  OE1 GLU A  16      -0.947  -5.222 -18.570  1.00  0.00           O
ATOM    240  OE2 GLU A  16      -1.453  -6.140 -16.652  1.00  0.00           O
ATOM      0  H   GLU A  16       3.396  -3.201 -17.734  1.00  0.00           H   new
ATOM      0  HA  GLU A  16       3.262  -5.823 -18.717  1.00  0.00           H   new
ATOM      0  HB2 GLU A  16       2.439  -5.102 -16.518  1.00  0.00           H   new
ATOM      0  HB3 GLU A  16       1.191  -4.131 -17.273  1.00  0.00           H   new
ATOM      0  HG2 GLU A  16       1.113  -6.940 -18.139  1.00  0.00           H   new
ATOM      0  HG3 GLU A  16       0.939  -6.763 -16.405  1.00  0.00           H   new
ATOM    247  N   ARG A  17       1.103  -3.743 -20.131  1.00  0.00           N
ATOM    248  CA  ARG A  17       0.257  -3.561 -21.310  1.00  0.00           C
ATOM    249  C   ARG A  17       0.935  -2.606 -22.298  1.00  0.00           C
ATOM    250  O   ARG A  17       0.303  -1.699 -22.840  1.00  0.00           O
ATOM    251  CB  ARG A  17      -1.126  -3.021 -20.919  1.00  0.00           C
ATOM    252  CG  ARG A  17      -1.106  -2.059 -19.742  1.00  0.00           C
ATOM    253  CD  ARG A  17      -2.419  -2.076 -18.973  1.00  0.00           C
ATOM    254  NE  ARG A  17      -2.575  -3.307 -18.204  1.00  0.00           N
ATOM    255  CZ  ARG A  17      -3.555  -3.541 -17.363  1.00  0.00           C
ATOM    256  NH1 ARG A  17      -4.528  -2.678 -17.213  1.00  0.00           N
ATOM    257  NH2 ARG A  17      -3.556  -4.647 -16.668  1.00  0.00           N
ATOM      0  H   ARG A  17       1.151  -2.931 -19.516  1.00  0.00           H   new
ATOM      0  HA  ARG A  17       0.120  -4.532 -21.785  1.00  0.00           H   new
ATOM      0  HB2 ARG A  17      -1.564  -2.516 -21.780  1.00  0.00           H   new
ATOM      0  HB3 ARG A  17      -1.777  -3.861 -20.677  1.00  0.00           H   new
ATOM      0  HG2 ARG A  17      -0.289  -2.323 -19.071  1.00  0.00           H   new
ATOM      0  HG3 ARG A  17      -0.909  -1.049 -20.102  1.00  0.00           H   new
ATOM      0  HD2 ARG A  17      -2.459  -1.219 -18.301  1.00  0.00           H   new
ATOM      0  HD3 ARG A  17      -3.251  -1.974 -19.670  1.00  0.00           H   new
ATOM      0  HE  ARG A  17      -1.873  -4.036 -18.329  1.00  0.00           H   new
ATOM      0 HH11 ARG A  17      -4.530  -1.813 -17.753  1.00  0.00           H   new
ATOM      0 HH12 ARG A  17      -5.284  -2.871 -16.556  1.00  0.00           H   new
ATOM      0 HH21 ARG A  17      -2.799  -5.321 -16.781  1.00  0.00           H   new
ATOM      0 HH22 ARG A  17      -4.314  -4.837 -16.012  1.00  0.00           H   new