USER  MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6
USER  MOD reduce.3.24.130724 removed 183 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 Set 1.1: A  13 ASN     :      amide:sc=   0.814  K(o=2,f=-6.4!)
USER  MOD Set 1.2: A  15 THR OG1 :   rot   74:sc=    1.21
USER  MOD Single : A   8 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A  10 MET CE  :methyl -168:sc=-0.00149   (180deg=-0.157)
USER  MOD Single : A  17 TYR OH  :   rot  180:sc=       0
USER  MOD Single : A  18 TYR OH  :   rot  180:sc=       0
USER  MOD Single : A  20 ASN     :      amide:sc=   0.921  K(o=0.92,f=-7!)
USER  MOD Single : A  21 HIS     :     no HD1:sc= -0.0353  X(o=-0.035,f=-0.25)
USER  MOD Single : A  23 THR OG1 :   rot  180:sc=       0
USER  MOD Single : A  24 ASN     :      amide:sc=  -0.139  X(o=-0.14,f=-0.14)
USER  MOD Single : A  26 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  27 GLN     :      amide:sc=   0.159  K(o=0.16,f=-1.7)
USER  MOD -----------------------------------------------------------------
ATOM     72  N   GLY A   5      -7.067 -10.166  -3.086  1.00  0.00           N
ATOM     73  CA  GLY A   5      -5.652 -10.476  -3.318  1.00  0.00           C
ATOM     74  C   GLY A   5      -4.638  -9.464  -2.766  1.00  0.00           C
ATOM     75  O   GLY A   5      -3.467  -9.821  -2.626  1.00  0.00           O
ATOM      0  HA2 GLY A   5      -5.438 -11.450  -2.878  1.00  0.00           H   new
ATOM      0  HA3 GLY A   5      -5.493 -10.569  -4.392  1.00  0.00           H   new
ATOM     79  N   TRP A   6      -5.040  -8.233  -2.431  1.00  0.00           N
ATOM     80  CA  TRP A   6      -4.139  -7.199  -1.899  1.00  0.00           C
ATOM     81  C   TRP A   6      -3.697  -7.435  -0.444  1.00  0.00           C
ATOM     82  O   TRP A   6      -4.506  -7.790   0.415  1.00  0.00           O
ATOM     83  CB  TRP A   6      -4.754  -5.802  -2.053  1.00  0.00           C
ATOM     84  CG  TRP A   6      -4.871  -5.277  -3.451  1.00  0.00           C
ATOM     85  CD1 TRP A   6      -5.938  -5.459  -4.259  1.00  0.00           C
ATOM     86  CD2 TRP A   6      -3.827  -4.712  -4.306  1.00  0.00           C
ATOM     87  NE1 TRP A   6      -5.675  -4.942  -5.512  1.00  0.00           N
ATOM     88  CE2 TRP A   6      -4.373  -4.505  -5.609  1.00  0.00           C
ATOM     89  CE3 TRP A   6      -2.473  -4.357  -4.117  1.00  0.00           C
ATOM     90  CZ2 TRP A   6      -3.616  -3.994  -6.672  1.00  0.00           C
ATOM     91  CZ3 TRP A   6      -1.711  -3.813  -5.170  1.00  0.00           C
ATOM     92  CH2 TRP A   6      -2.276  -3.637  -6.447  1.00  0.00           C
ATOM      0  H   TRP A   6      -6.007  -7.922  -2.521  1.00  0.00           H   new
ATOM      0  HA  TRP A   6      -3.233  -7.267  -2.502  1.00  0.00           H   new
ATOM      0  HB2 TRP A   6      -5.749  -5.816  -1.609  1.00  0.00           H   new
ATOM      0  HB3 TRP A   6      -4.156  -5.099  -1.473  1.00  0.00           H   new
ATOM      0  HD1 TRP A   6      -6.861  -5.938  -3.968  1.00  0.00           H   new
ATOM      0  HE1 TRP A   6      -6.357  -4.890  -6.268  1.00  0.00           H   new
ATOM      0  HE3 TRP A   6      -2.015  -4.505  -3.150  1.00  0.00           H   new
ATOM      0  HZ2 TRP A   6      -4.057  -3.876  -7.651  1.00  0.00           H   new
ATOM      0  HZ3 TRP A   6      -0.684  -3.528  -4.996  1.00  0.00           H   new
ATOM      0  HH2 TRP A   6      -1.682  -3.229  -7.251  1.00  0.00           H   new
ATOM    103  N   GLU A   7      -2.419  -7.179  -0.156  1.00  0.00           N
ATOM    104  CA  GLU A   7      -1.808  -7.233   1.180  1.00  0.00           C
ATOM    105  C   GLU A   7      -0.614  -6.263   1.293  1.00  0.00           C
ATOM    106  O   GLU A   7       0.038  -5.943   0.293  1.00  0.00           O
ATOM    107  CB  GLU A   7      -1.432  -8.697   1.502  1.00  0.00           C
ATOM    108  CG  GLU A   7      -0.579  -8.999   2.750  1.00  0.00           C
ATOM    109  CD  GLU A   7      -1.135  -8.500   4.102  1.00  0.00           C
ATOM    110  OE1 GLU A   7      -1.943  -7.542   4.147  1.00  0.00           O
ATOM    111  OE2 GLU A   7      -0.735  -9.047   5.157  1.00  0.00           O
ATOM      0  H   GLU A   7      -1.749  -6.916  -0.879  1.00  0.00           H   new
ATOM      0  HA  GLU A   7      -2.526  -6.897   1.928  1.00  0.00           H   new
ATOM      0  HB2 GLU A   7      -2.360  -9.261   1.595  1.00  0.00           H   new
ATOM      0  HB3 GLU A   7      -0.901  -9.097   0.638  1.00  0.00           H   new
ATOM      0  HG2 GLU A   7      -0.440 -10.078   2.816  1.00  0.00           H   new
ATOM      0  HG3 GLU A   7       0.408  -8.559   2.604  1.00  0.00           H   new
ATOM    118  N   LYS A   8      -0.316  -5.779   2.507  1.00  0.00           N
ATOM    119  CA  LYS A   8       0.836  -4.901   2.785  1.00  0.00           C
ATOM    120  C   LYS A   8       2.194  -5.561   2.530  1.00  0.00           C
ATOM    121  O   LYS A   8       2.396  -6.753   2.782  1.00  0.00           O
ATOM    122  CB  LYS A   8       0.777  -4.322   4.208  1.00  0.00           C
ATOM    123  CG  LYS A   8      -0.204  -3.146   4.270  1.00  0.00           C
ATOM    124  CD  LYS A   8      -0.341  -2.546   5.677  1.00  0.00           C
ATOM    125  CE  LYS A   8       0.927  -1.787   6.097  1.00  0.00           C
ATOM    126  NZ  LYS A   8       0.786  -1.200   7.455  1.00  0.00           N
ATOM      0  H   LYS A   8      -0.873  -5.987   3.336  1.00  0.00           H   new
ATOM      0  HA  LYS A   8       0.751  -4.084   2.068  1.00  0.00           H   new
ATOM      0  HB2 LYS A   8       0.469  -5.097   4.910  1.00  0.00           H   new
ATOM      0  HB3 LYS A   8       1.770  -3.991   4.514  1.00  0.00           H   new
ATOM      0  HG2 LYS A   8       0.127  -2.369   3.581  1.00  0.00           H   new
ATOM      0  HG3 LYS A   8      -1.183  -3.480   3.927  1.00  0.00           H   new
ATOM      0  HD2 LYS A   8      -1.195  -1.870   5.703  1.00  0.00           H   new
ATOM      0  HD3 LYS A   8      -0.543  -3.342   6.394  1.00  0.00           H   new
ATOM      0  HE2 LYS A   8       1.781  -2.465   6.079  1.00  0.00           H   new
ATOM      0  HE3 LYS A   8       1.134  -0.995   5.377  1.00  0.00           H   new
ATOM      0  HZ1 LYS A   8       1.659  -0.695   7.707  1.00  0.00           H   new
ATOM      0  HZ2 LYS A   8      -0.014  -0.535   7.464  1.00  0.00           H   new
ATOM      0  HZ3 LYS A   8       0.613  -1.959   8.145  1.00  0.00           H   new
ATOM    140  N   ARG A   9       3.142  -4.754   2.061  1.00  0.00           N
ATOM    141  CA  ARG A   9       4.526  -5.127   1.730  1.00  0.00           C
ATOM    142  C   ARG A   9       5.468  -3.951   2.043  1.00  0.00           C
ATOM    143  O   ARG A   9       5.010  -2.819   2.196  1.00  0.00           O
ATOM    144  CB  ARG A   9       4.537  -5.545   0.243  1.00  0.00           C
ATOM    145  CG  ARG A   9       5.745  -6.386  -0.188  1.00  0.00           C
ATOM    146  CD  ARG A   9       5.755  -7.806   0.401  1.00  0.00           C
ATOM    147  NE  ARG A   9       4.906  -8.741  -0.367  1.00  0.00           N
ATOM    148  CZ  ARG A   9       3.794  -9.342   0.022  1.00  0.00           C
ATOM    149  NH1 ARG A   9       3.325 -10.338  -0.673  1.00  0.00           N
ATOM    150  NH2 ARG A   9       3.123  -9.000   1.084  1.00  0.00           N
ATOM      0  H   ARG A   9       2.961  -3.765   1.890  1.00  0.00           H   new
ATOM      0  HA  ARG A   9       4.886  -5.964   2.328  1.00  0.00           H   new
ATOM      0  HB2 ARG A   9       3.628  -6.109   0.034  1.00  0.00           H   new
ATOM      0  HB3 ARG A   9       4.503  -4.645  -0.371  1.00  0.00           H   new
ATOM      0  HG2 ARG A   9       5.759  -6.454  -1.276  1.00  0.00           H   new
ATOM      0  HG3 ARG A   9       6.659  -5.872   0.111  1.00  0.00           H   new
ATOM      0  HD2 ARG A   9       6.778  -8.181   0.420  1.00  0.00           H   new
ATOM      0  HD3 ARG A   9       5.409  -7.770   1.434  1.00  0.00           H   new
ATOM      0  HE  ARG A   9       5.217  -8.949  -1.316  1.00  0.00           H   new
ATOM      0 HH11 ARG A   9       3.815 -10.650  -1.512  1.00  0.00           H   new
ATOM      0 HH12 ARG A   9       2.468 -10.806  -0.379  1.00  0.00           H   new
ATOM      0 HH21 ARG A   9       3.449  -8.230   1.667  1.00  0.00           H   new
ATOM      0 HH22 ARG A   9       2.271  -9.503   1.333  1.00  0.00           H   new
ATOM    164  N   MET A  10       6.777  -4.189   2.159  1.00  0.00           N
ATOM    165  CA  MET A  10       7.741  -3.130   2.496  1.00  0.00           C
ATOM    166  C   MET A  10       9.169  -3.405   2.008  1.00  0.00           C
ATOM    167  O   MET A  10       9.665  -4.533   2.050  1.00  0.00           O
ATOM    168  CB  MET A  10       7.729  -2.807   4.003  1.00  0.00           C
ATOM    169  CG  MET A  10       8.173  -3.970   4.902  1.00  0.00           C
ATOM    170  SD  MET A  10       8.203  -3.587   6.677  1.00  0.00           S
ATOM    171  CE  MET A  10       9.585  -2.410   6.743  1.00  0.00           C
ATOM      0  H   MET A  10       7.198  -5.108   2.025  1.00  0.00           H   new
ATOM      0  HA  MET A  10       7.400  -2.252   1.948  1.00  0.00           H   new
ATOM      0  HB2 MET A  10       8.381  -1.953   4.185  1.00  0.00           H   new
ATOM      0  HB3 MET A  10       6.722  -2.505   4.290  1.00  0.00           H   new
ATOM      0  HG2 MET A  10       7.504  -4.815   4.738  1.00  0.00           H   new
ATOM      0  HG3 MET A  10       9.169  -4.288   4.596  1.00  0.00           H   new
ATOM      0  HE1 MET A  10       9.871  -2.243   7.781  1.00  0.00           H   new
ATOM      0  HE2 MET A  10      10.435  -2.815   6.193  1.00  0.00           H   new
ATOM      0  HE3 MET A  10       9.280  -1.465   6.294  1.00  0.00           H   new
ATOM    181  N   PHE A  11       9.817  -2.344   1.527  1.00  0.00           N
ATOM    182  CA  PHE A  11      11.229  -2.294   1.153  1.00  0.00           C
ATOM    183  C   PHE A  11      12.213  -2.334   2.334  1.00  0.00           C
ATOM    184  O   PHE A  11      11.877  -1.912   3.445  1.00  0.00           O
ATOM    185  CB  PHE A  11      11.470  -1.076   0.247  1.00  0.00           C
ATOM    186  CG  PHE A  11      10.823  -1.169  -1.122  1.00  0.00           C
ATOM    187  CD1 PHE A  11      11.345  -2.054  -2.085  1.00  0.00           C
ATOM    188  CD2 PHE A  11       9.704  -0.371  -1.440  1.00  0.00           C
ATOM    189  CE1 PHE A  11      10.755  -2.143  -3.358  1.00  0.00           C
ATOM    190  CE2 PHE A  11       9.117  -0.461  -2.715  1.00  0.00           C
ATOM    191  CZ  PHE A  11       9.640  -1.345  -3.674  1.00  0.00           C
ATOM      0  H   PHE A  11       9.346  -1.451   1.381  1.00  0.00           H   new
ATOM      0  HA  PHE A  11      11.442  -3.213   0.607  1.00  0.00           H   new
ATOM      0  HB2 PHE A  11      11.096  -0.185   0.751  1.00  0.00           H   new
ATOM      0  HB3 PHE A  11      12.544  -0.942   0.118  1.00  0.00           H   new
ATOM      0  HD1 PHE A  11      12.202  -2.666  -1.845  1.00  0.00           H   new
ATOM      0  HD2 PHE A  11       9.298   0.308  -0.705  1.00  0.00           H   new
ATOM      0  HE1 PHE A  11      11.158  -2.824  -4.093  1.00  0.00           H   new
ATOM      0  HE2 PHE A  11       8.261   0.151  -2.958  1.00  0.00           H   new
ATOM      0  HZ  PHE A  11       9.187  -1.412  -4.652  1.00  0.00           H   new
ATOM    201  N   ALA A  12      13.452  -2.777   2.095  1.00  0.00           N
ATOM    202  CA  ALA A  12      14.504  -2.871   3.118  1.00  0.00           C
ATOM    203  C   ALA A  12      14.918  -1.509   3.727  1.00  0.00           C
ATOM    204  O   ALA A  12      15.444  -1.460   4.841  1.00  0.00           O
ATOM    205  CB  ALA A  12      15.707  -3.583   2.487  1.00  0.00           C
ATOM      0  H   ALA A  12      13.759  -3.085   1.172  1.00  0.00           H   new
ATOM      0  HA  ALA A  12      14.107  -3.437   3.961  1.00  0.00           H   new
ATOM      0  HB1 ALA A  12      16.506  -3.668   3.223  1.00  0.00           H   new
ATOM      0  HB2 ALA A  12      15.409  -4.578   2.158  1.00  0.00           H   new
ATOM      0  HB3 ALA A  12      16.062  -3.009   1.631  1.00  0.00           H   new
ATOM    211  N   ASN A  13      14.656  -0.403   3.020  1.00  0.00           N
ATOM    212  CA  ASN A  13      14.864   0.975   3.493  1.00  0.00           C
ATOM    213  C   ASN A  13      13.766   1.495   4.457  1.00  0.00           C
ATOM    214  O   ASN A  13      13.872   2.622   4.950  1.00  0.00           O
ATOM    215  CB  ASN A  13      15.040   1.900   2.269  1.00  0.00           C
ATOM    216  CG  ASN A  13      13.835   1.957   1.338  1.00  0.00           C
ATOM    217  OD1 ASN A  13      12.716   1.631   1.729  1.00  0.00           O
ATOM    218  ND2 ASN A  13      14.045   2.405   0.114  1.00  0.00           N
ATOM      0  H   ASN A  13      14.281  -0.442   2.072  1.00  0.00           H   new
ATOM      0  HA  ASN A  13      15.770   0.978   4.100  1.00  0.00           H   new
ATOM      0  HB2 ASN A  13      15.259   2.908   2.621  1.00  0.00           H   new
ATOM      0  HB3 ASN A  13      15.907   1.566   1.699  1.00  0.00           H   new
ATOM      0 HD21 ASN A  13      13.266   2.489  -0.539  1.00  0.00           H   new
ATOM      0 HD22 ASN A  13      14.986   2.667  -0.179  1.00  0.00           H   new
ATOM    224  N   GLY A  14      12.712   0.710   4.721  1.00  0.00           N
ATOM    225  CA  GLY A  14      11.578   1.094   5.574  1.00  0.00           C
ATOM    226  C   GLY A  14      10.404   1.766   4.840  1.00  0.00           C
ATOM    227  O   GLY A  14       9.589   2.427   5.486  1.00  0.00           O
ATOM      0  H   GLY A  14      12.622  -0.231   4.339  1.00  0.00           H   new
ATOM      0  HA2 GLY A  14      11.207   0.203   6.080  1.00  0.00           H   new
ATOM      0  HA3 GLY A  14      11.939   1.773   6.347  1.00  0.00           H   new
ATOM    231  N   THR A  15      10.285   1.594   3.518  1.00  0.00           N
ATOM    232  CA  THR A  15       9.176   2.139   2.705  1.00  0.00           C
ATOM    233  C   THR A  15       8.056   1.115   2.523  1.00  0.00           C
ATOM    234  O   THR A  15       8.302   0.018   2.026  1.00  0.00           O
ATOM    235  CB  THR A  15       9.657   2.604   1.317  1.00  0.00           C
ATOM    236  OG1 THR A  15      10.748   3.490   1.416  1.00  0.00           O
ATOM    237  CG2 THR A  15       8.553   3.268   0.496  1.00  0.00           C
ATOM      0  H   THR A  15      10.963   1.066   2.969  1.00  0.00           H   new
ATOM      0  HA  THR A  15       8.792   2.999   3.254  1.00  0.00           H   new
ATOM      0  HB  THR A  15       9.968   1.696   0.800  1.00  0.00           H   new
ATOM      0  HG1 THR A  15      11.553   2.991   1.665  1.00  0.00           H   new
ATOM      0 HG21 THR A  15       8.953   3.574  -0.471  1.00  0.00           H   new
ATOM      0 HG22 THR A  15       7.737   2.561   0.344  1.00  0.00           H   new
ATOM      0 HG23 THR A  15       8.180   4.143   1.028  1.00  0.00           H   new
ATOM    245  N   VAL A  16       6.820   1.474   2.883  1.00  0.00           N
ATOM    246  CA  VAL A  16       5.639   0.588   2.822  1.00  0.00           C
ATOM    247  C   VAL A  16       4.883   0.797   1.504  1.00  0.00           C
ATOM    248  O   VAL A  16       4.750   1.922   1.014  1.00  0.00           O
ATOM    249  CB  VAL A  16       4.707   0.838   4.029  1.00  0.00           C
ATOM    250  CG1 VAL A  16       3.398   0.037   3.979  1.00  0.00           C
ATOM    251  CG2 VAL A  16       5.402   0.473   5.348  1.00  0.00           C
ATOM      0  H   VAL A  16       6.601   2.407   3.233  1.00  0.00           H   new
ATOM      0  HA  VAL A  16       5.981  -0.446   2.865  1.00  0.00           H   new
ATOM      0  HB  VAL A  16       4.472   1.901   3.976  1.00  0.00           H   new
ATOM      0 HG11 VAL A  16       2.798   0.266   4.859  1.00  0.00           H   new
ATOM      0 HG12 VAL A  16       2.842   0.305   3.081  1.00  0.00           H   new
ATOM      0 HG13 VAL A  16       3.624  -1.029   3.961  1.00  0.00           H   new
ATOM      0 HG21 VAL A  16       4.723   0.659   6.180  1.00  0.00           H   new
ATOM      0 HG22 VAL A  16       5.679  -0.581   5.334  1.00  0.00           H   new
ATOM      0 HG23 VAL A  16       6.298   1.082   5.468  1.00  0.00           H   new
ATOM    261  N   TYR A  17       4.365  -0.298   0.950  1.00  0.00           N
ATOM    262  CA  TYR A  17       3.519  -0.350  -0.244  1.00  0.00           C
ATOM    263  C   TYR A  17       2.549  -1.545  -0.132  1.00  0.00           C
ATOM    264  O   TYR A  17       2.440  -2.193   0.913  1.00  0.00           O
ATOM    265  CB  TYR A  17       4.417  -0.425  -1.498  1.00  0.00           C
ATOM    266  CG  TYR A  17       5.263  -1.675  -1.681  1.00  0.00           C
ATOM    267  CD1 TYR A  17       6.487  -1.811  -0.993  1.00  0.00           C
ATOM    268  CD2 TYR A  17       4.874  -2.661  -2.613  1.00  0.00           C
ATOM    269  CE1 TYR A  17       7.327  -2.911  -1.253  1.00  0.00           C
ATOM    270  CE2 TYR A  17       5.709  -3.767  -2.867  1.00  0.00           C
ATOM    271  CZ  TYR A  17       6.948  -3.883  -2.202  1.00  0.00           C
ATOM    272  OH  TYR A  17       7.775  -4.924  -2.485  1.00  0.00           O
ATOM      0  H   TYR A  17       4.533  -1.224   1.343  1.00  0.00           H   new
ATOM      0  HA  TYR A  17       2.912   0.551  -0.331  1.00  0.00           H   new
ATOM      0  HB2 TYR A  17       3.779  -0.319  -2.375  1.00  0.00           H   new
ATOM      0  HB3 TYR A  17       5.086   0.435  -1.485  1.00  0.00           H   new
ATOM      0  HD1 TYR A  17       6.781  -1.069  -0.265  1.00  0.00           H   new
ATOM      0  HD2 TYR A  17       3.932  -2.567  -3.134  1.00  0.00           H   new
ATOM      0  HE1 TYR A  17       8.264  -3.010  -0.724  1.00  0.00           H   new
ATOM      0  HE2 TYR A  17       5.401  -4.526  -3.571  1.00  0.00           H   new
ATOM      0  HH  TYR A  17       7.358  -5.499  -3.160  1.00  0.00           H   new
ATOM    282  N   TYR A  18       1.811  -1.828  -1.203  1.00  0.00           N
ATOM    283  CA  TYR A  18       0.803  -2.884  -1.284  1.00  0.00           C
ATOM    284  C   TYR A  18       1.067  -3.780  -2.500  1.00  0.00           C
ATOM    285  O   TYR A  18       1.499  -3.306  -3.555  1.00  0.00           O
ATOM    286  CB  TYR A  18      -0.600  -2.257  -1.324  1.00  0.00           C
ATOM    287  CG  TYR A  18      -0.921  -1.381  -0.123  1.00  0.00           C
ATOM    288  CD1 TYR A  18      -1.600  -1.919   0.988  1.00  0.00           C
ATOM    289  CD2 TYR A  18      -0.526  -0.027  -0.114  1.00  0.00           C
ATOM    290  CE1 TYR A  18      -1.881  -1.106   2.106  1.00  0.00           C
ATOM    291  CE2 TYR A  18      -0.777   0.779   1.011  1.00  0.00           C
ATOM    292  CZ  TYR A  18      -1.454   0.240   2.126  1.00  0.00           C
ATOM    293  OH  TYR A  18      -1.700   1.021   3.211  1.00  0.00           O
ATOM      0  H   TYR A  18       1.902  -1.306  -2.075  1.00  0.00           H   new
ATOM      0  HA  TYR A  18       0.862  -3.517  -0.399  1.00  0.00           H   new
ATOM      0  HB2 TYR A  18      -0.694  -1.660  -2.231  1.00  0.00           H   new
ATOM      0  HB3 TYR A  18      -1.341  -3.054  -1.388  1.00  0.00           H   new
ATOM      0  HD1 TYR A  18      -1.906  -2.955   0.984  1.00  0.00           H   new
ATOM      0  HD2 TYR A  18      -0.028   0.393  -0.975  1.00  0.00           H   new
ATOM      0  HE1 TYR A  18      -2.423  -1.513   2.947  1.00  0.00           H   new
ATOM      0  HE2 TYR A  18      -0.452   1.809   1.022  1.00  0.00           H   new
ATOM      0  HH  TYR A  18      -1.337   1.918   3.057  1.00  0.00           H   new
ATOM    303  N   PHE A  19       0.801  -5.077  -2.357  1.00  0.00           N
ATOM    304  CA  PHE A  19       1.058  -6.101  -3.370  1.00  0.00           C
ATOM    305  C   PHE A  19      -0.127  -7.063  -3.500  1.00  0.00           C
ATOM    306  O   PHE A  19      -0.692  -7.489  -2.489  1.00  0.00           O
ATOM    307  CB  PHE A  19       2.356  -6.841  -3.019  1.00  0.00           C
ATOM    308  CG  PHE A  19       2.707  -7.908  -4.034  1.00  0.00           C
ATOM    309  CD1 PHE A  19       3.298  -7.512  -5.244  1.00  0.00           C
ATOM    310  CD2 PHE A  19       2.393  -9.264  -3.818  1.00  0.00           C
ATOM    311  CE1 PHE A  19       3.577  -8.458  -6.239  1.00  0.00           C
ATOM    312  CE2 PHE A  19       2.706 -10.220  -4.803  1.00  0.00           C
ATOM    313  CZ  PHE A  19       3.295  -9.817  -6.015  1.00  0.00           C
ATOM      0  H   PHE A  19       0.387  -5.457  -1.506  1.00  0.00           H   new
ATOM      0  HA  PHE A  19       1.178  -5.624  -4.343  1.00  0.00           H   new
ATOM      0  HB2 PHE A  19       3.174  -6.123  -2.954  1.00  0.00           H   new
ATOM      0  HB3 PHE A  19       2.255  -7.299  -2.035  1.00  0.00           H   new
ATOM      0  HD1 PHE A  19       3.539  -6.472  -5.409  1.00  0.00           H   new
ATOM      0  HD2 PHE A  19       1.914  -9.569  -2.900  1.00  0.00           H   new
ATOM      0  HE1 PHE A  19       4.009  -8.143  -7.178  1.00  0.00           H   new
ATOM      0  HE2 PHE A  19       2.494 -11.264  -4.628  1.00  0.00           H   new
ATOM      0  HZ  PHE A  19       3.530 -10.550  -6.772  1.00  0.00           H   new
ATOM    323  N   ASN A  20      -0.509  -7.417  -4.728  1.00  0.00           N
ATOM    324  CA  ASN A  20      -1.588  -8.365  -4.994  1.00  0.00           C
ATOM    325  C   ASN A  20      -1.027  -9.773  -5.259  1.00  0.00           C
ATOM    326  O   ASN A  20      -0.342  -9.997  -6.259  1.00  0.00           O
ATOM    327  CB  ASN A  20      -2.441  -7.841  -6.155  1.00  0.00           C
ATOM    328  CG  ASN A  20      -3.758  -8.590  -6.226  1.00  0.00           C
ATOM    329  OD1 ASN A  20      -3.801  -9.810  -6.282  1.00  0.00           O
ATOM    330  ND2 ASN A  20      -4.867  -7.893  -6.219  1.00  0.00           N
ATOM      0  H   ASN A  20      -0.073  -7.049  -5.573  1.00  0.00           H   new
ATOM      0  HA  ASN A  20      -2.229  -8.454  -4.117  1.00  0.00           H   new
ATOM      0  HB2 ASN A  20      -2.628  -6.775  -6.024  1.00  0.00           H   new
ATOM      0  HB3 ASN A  20      -1.899  -7.957  -7.094  1.00  0.00           H   new
ATOM      0 HD21 ASN A  20      -5.768  -8.368  -6.260  1.00  0.00           H   new
ATOM      0 HD22 ASN A  20      -4.829  -6.875  -6.172  1.00  0.00           H   new
ATOM    337  N   HIS A  21      -1.340 -10.741  -4.393  1.00  0.00           N
ATOM    338  CA  HIS A  21      -0.820 -12.114  -4.502  1.00  0.00           C
ATOM    339  C   HIS A  21      -1.452 -12.921  -5.654  1.00  0.00           C
ATOM    340  O   HIS A  21      -0.829 -13.854  -6.166  1.00  0.00           O
ATOM    341  CB  HIS A  21      -0.961 -12.822  -3.140  1.00  0.00           C
ATOM    342  CG  HIS A  21      -2.267 -13.551  -2.905  1.00  0.00           C
ATOM    343  ND1 HIS A  21      -2.559 -14.846  -3.346  1.00  0.00           N
ATOM    344  CD2 HIS A  21      -3.297 -13.120  -2.120  1.00  0.00           C
ATOM    345  CE1 HIS A  21      -3.766 -15.152  -2.839  1.00  0.00           C
ATOM    346  NE2 HIS A  21      -4.233 -14.132  -2.100  1.00  0.00           N
ATOM      0  H   HIS A  21      -1.960 -10.599  -3.596  1.00  0.00           H   new
ATOM      0  HA  HIS A  21       0.237 -12.052  -4.762  1.00  0.00           H   new
ATOM      0  HB2 HIS A  21      -0.145 -13.537  -3.038  1.00  0.00           H   new
ATOM      0  HB3 HIS A  21      -0.835 -12.080  -2.352  1.00  0.00           H   new
ATOM      0  HD2 HIS A  21      -3.366 -12.169  -1.612  1.00  0.00           H   new
ATOM      0  HE1 HIS A  21      -4.286 -16.084  -3.002  1.00  0.00           H   new
ATOM      0  HE2 HIS A  21      -5.127 -14.110  -1.609  1.00  0.00           H   new
ATOM    354  N   ILE A  22      -2.664 -12.552  -6.088  1.00  0.00           N
ATOM    355  CA  ILE A  22      -3.433 -13.224  -7.148  1.00  0.00           C
ATOM    356  C   ILE A  22      -3.014 -12.721  -8.539  1.00  0.00           C
ATOM    357  O   ILE A  22      -2.885 -13.506  -9.481  1.00  0.00           O
ATOM    358  CB  ILE A  22      -4.948 -12.991  -6.909  1.00  0.00           C
ATOM    359  CG1 ILE A  22      -5.365 -13.466  -5.494  1.00  0.00           C
ATOM    360  CG2 ILE A  22      -5.793 -13.697  -7.984  1.00  0.00           C
ATOM    361  CD1 ILE A  22      -6.827 -13.200  -5.121  1.00  0.00           C
ATOM      0  H   ILE A  22      -3.156 -11.748  -5.697  1.00  0.00           H   new
ATOM      0  HA  ILE A  22      -3.225 -14.293  -7.113  1.00  0.00           H   new
ATOM      0  HB  ILE A  22      -5.133 -11.919  -6.980  1.00  0.00           H   new
ATOM      0 HG12 ILE A  22      -5.176 -14.537  -5.417  1.00  0.00           H   new
ATOM      0 HG13 ILE A  22      -4.725 -12.976  -4.760  1.00  0.00           H   new
ATOM      0 HG21 ILE A  22      -6.851 -13.517  -7.792  1.00  0.00           H   new
ATOM      0 HG22 ILE A  22      -5.531 -13.306  -8.967  1.00  0.00           H   new
ATOM      0 HG23 ILE A  22      -5.597 -14.769  -7.955  1.00  0.00           H   new
ATOM      0 HD11 ILE A  22      -7.018 -13.569  -4.113  1.00  0.00           H   new
ATOM      0 HD12 ILE A  22      -7.023 -12.128  -5.158  1.00  0.00           H   new
ATOM      0 HD13 ILE A  22      -7.481 -13.713  -5.826  1.00  0.00           H   new
ATOM    373  N   THR A  23      -2.780 -11.410  -8.659  1.00  0.00           N
ATOM    374  CA  THR A  23      -2.557 -10.685  -9.927  1.00  0.00           C
ATOM    375  C   THR A  23      -1.136 -10.163 -10.173  1.00  0.00           C
ATOM    376  O   THR A  23      -0.862  -9.603 -11.234  1.00  0.00           O
ATOM    377  CB  THR A  23      -3.616  -9.586 -10.134  1.00  0.00           C
ATOM    378  OG1 THR A  23      -3.260  -8.444  -9.389  1.00  0.00           O
ATOM    379  CG2 THR A  23      -5.038  -9.958  -9.705  1.00  0.00           C
ATOM      0  H   THR A  23      -2.738 -10.795  -7.846  1.00  0.00           H   new
ATOM      0  HA  THR A  23      -2.677 -11.451 -10.693  1.00  0.00           H   new
ATOM      0  HB  THR A  23      -3.629  -9.419 -11.211  1.00  0.00           H   new
ATOM      0  HG1 THR A  23      -3.933  -7.744  -9.522  1.00  0.00           H   new
ATOM      0 HG21 THR A  23      -5.706  -9.117  -9.892  1.00  0.00           H   new
ATOM      0 HG22 THR A  23      -5.375 -10.823 -10.275  1.00  0.00           H   new
ATOM      0 HG23 THR A  23      -5.046 -10.198  -8.642  1.00  0.00           H   new
ATOM    387  N   ASN A  24      -0.235 -10.339  -9.197  1.00  0.00           N
ATOM    388  CA  ASN A  24       1.149  -9.837  -9.131  1.00  0.00           C
ATOM    389  C   ASN A  24       1.330  -8.311  -9.329  1.00  0.00           C
ATOM    390  O   ASN A  24       2.449  -7.831  -9.532  1.00  0.00           O
ATOM    391  CB  ASN A  24       2.127 -10.733  -9.924  1.00  0.00           C
ATOM    392  CG  ASN A  24       1.907 -10.754 -11.429  1.00  0.00           C
ATOM    393  OD1 ASN A  24       2.211  -9.808 -12.145  1.00  0.00           O
ATOM    394  ND2 ASN A  24       1.453 -11.862 -11.975  1.00  0.00           N
ATOM      0  H   ASN A  24      -0.472 -10.879  -8.365  1.00  0.00           H   new
ATOM      0  HA  ASN A  24       1.438  -9.935  -8.085  1.00  0.00           H   new
ATOM      0  HB2 ASN A  24       3.145 -10.397  -9.726  1.00  0.00           H   new
ATOM      0  HB3 ASN A  24       2.049 -11.753  -9.547  1.00  0.00           H   new
ATOM      0 HD21 ASN A  24       1.356 -11.929 -12.988  1.00  0.00           H   new
ATOM      0 HD22 ASN A  24       1.198 -12.654 -11.385  1.00  0.00           H   new
ATOM    401  N   ALA A  25       0.245  -7.534  -9.235  1.00  0.00           N
ATOM    402  CA  ALA A  25       0.267  -6.072  -9.243  1.00  0.00           C
ATOM    403  C   ALA A  25       0.899  -5.488  -7.960  1.00  0.00           C
ATOM    404  O   ALA A  25       0.881  -6.116  -6.898  1.00  0.00           O
ATOM    405  CB  ALA A  25      -1.170  -5.571  -9.442  1.00  0.00           C
ATOM      0  H   ALA A  25      -0.696  -7.918  -9.149  1.00  0.00           H   new
ATOM      0  HA  ALA A  25       0.897  -5.729 -10.064  1.00  0.00           H   new
ATOM      0  HB1 ALA A  25      -1.177  -4.481  -9.451  1.00  0.00           H   new
ATOM      0  HB2 ALA A  25      -1.558  -5.944 -10.390  1.00  0.00           H   new
ATOM      0  HB3 ALA A  25      -1.797  -5.931  -8.626  1.00  0.00           H   new
ATOM    411  N   SER A  26       1.413  -4.258  -8.046  1.00  0.00           N
ATOM    412  CA  SER A  26       1.925  -3.479  -6.905  1.00  0.00           C
ATOM    413  C   SER A  26       1.470  -2.014  -6.966  1.00  0.00           C
ATOM    414  O   SER A  26       1.245  -1.467  -8.051  1.00  0.00           O
ATOM    415  CB  SER A  26       3.452  -3.581  -6.785  1.00  0.00           C
ATOM    416  OG  SER A  26       4.111  -3.092  -7.943  1.00  0.00           O
ATOM      0  H   SER A  26       1.488  -3.759  -8.933  1.00  0.00           H   new
ATOM      0  HA  SER A  26       1.496  -3.918  -6.005  1.00  0.00           H   new
ATOM      0  HB2 SER A  26       3.785  -3.018  -5.913  1.00  0.00           H   new
ATOM      0  HB3 SER A  26       3.734  -4.621  -6.620  1.00  0.00           H   new
ATOM      0  HG  SER A  26       5.081  -3.173  -7.826  1.00  0.00           H   new
ATOM    422  N   GLN A  27       1.304  -1.382  -5.801  1.00  0.00           N
ATOM    423  CA  GLN A  27       0.749  -0.030  -5.659  1.00  0.00           C
ATOM    424  C   GLN A  27       1.217   0.640  -4.355  1.00  0.00           C
ATOM    425  O   GLN A  27       1.368  -0.023  -3.330  1.00  0.00           O
ATOM    426  CB  GLN A  27      -0.788  -0.135  -5.746  1.00  0.00           C
ATOM    427  CG  GLN A  27      -1.562   1.172  -5.525  1.00  0.00           C
ATOM    428  CD  GLN A  27      -1.207   2.279  -6.513  1.00  0.00           C
ATOM    429  OE1 GLN A  27      -0.470   3.206  -6.199  1.00  0.00           O
ATOM    430  NE2 GLN A  27      -1.545   2.139  -7.778  1.00  0.00           N
ATOM      0  H   GLN A  27       1.557  -1.805  -4.908  1.00  0.00           H   new
ATOM      0  HA  GLN A  27       1.112   0.611  -6.463  1.00  0.00           H   new
ATOM      0  HB2 GLN A  27      -1.051  -0.529  -6.728  1.00  0.00           H   new
ATOM      0  HB3 GLN A  27      -1.126  -0.864  -5.009  1.00  0.00           H   new
ATOM      0  HG2 GLN A  27      -2.630   0.966  -5.595  1.00  0.00           H   new
ATOM      0  HG3 GLN A  27      -1.372   1.528  -4.513  1.00  0.00           H   new
ATOM      0 HE21 GLN A  27      -2.158   1.374  -8.061  1.00  0.00           H   new
ATOM      0 HE22 GLN A  27      -1.194   2.796  -8.475  1.00  0.00           H   new
ATOM    439  N   PHE A  28       1.425   1.958  -4.380  1.00  0.00           N
ATOM    440  CA  PHE A  28       1.784   2.768  -3.206  1.00  0.00           C
ATOM    441  C   PHE A  28       0.619   3.354  -2.391  1.00  0.00           C
ATOM    442  O   PHE A  28       0.667   3.388  -1.160  1.00  0.00           O
ATOM    443  CB  PHE A  28       2.826   3.830  -3.584  1.00  0.00           C
ATOM    444  CG  PHE A  28       4.219   3.276  -3.835  1.00  0.00           C
ATOM    445  CD1 PHE A  28       5.126   3.104  -2.770  1.00  0.00           C
ATOM    446  CD2 PHE A  28       4.613   2.945  -5.146  1.00  0.00           C
ATOM    447  CE1 PHE A  28       6.420   2.611  -3.019  1.00  0.00           C
ATOM    448  CE2 PHE A  28       5.906   2.449  -5.393  1.00  0.00           C
ATOM    449  CZ  PHE A  28       6.811   2.286  -4.330  1.00  0.00           C
ATOM      0  H   PHE A  28       1.348   2.508  -5.235  1.00  0.00           H   new
ATOM      0  HA  PHE A  28       2.223   2.057  -2.506  1.00  0.00           H   new
ATOM      0  HB2 PHE A  28       2.488   4.352  -4.479  1.00  0.00           H   new
ATOM      0  HB3 PHE A  28       2.880   4.570  -2.785  1.00  0.00           H   new
ATOM      0  HD1 PHE A  28       4.827   3.351  -1.762  1.00  0.00           H   new
ATOM      0  HD2 PHE A  28       3.920   3.072  -5.965  1.00  0.00           H   new
ATOM      0  HE1 PHE A  28       7.114   2.482  -2.202  1.00  0.00           H   new
ATOM      0  HE2 PHE A  28       6.203   2.193  -6.399  1.00  0.00           H   new
ATOM      0  HZ  PHE A  28       7.806   1.911  -4.520  1.00  0.00           H   new