data_UNNAMED
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.auth_atom_id 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.auth_comp_id 
_atom_site.label_comp_id 
_atom_site.pdbx_auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.label_asym_id 
_atom_site.auth_seq_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_PDB_model_num 
_atom_site.label_entity_id 
_atom_site.type_symbol 
_atom_site.pdbx_formal_charge 
ATOM   1   N   N   . ASP ASP ASP A A 1  1  . 31.266 -4.982  -14.421 1.00 15.17 1 . N ? 
ATOM   2   CA  CA  . ASP ASP ASP A A 1  1  . 31.209 -6.365  -13.942 1.00 12.36 1 . C ? 
ATOM   3   C   C   . ASP ASP ASP A A 1  1  . 29.767 -6.851  -13.759 1.00 10.70 1 . C ? 
ATOM   4   O   O   . ASP ASP ASP A A 1  1  . 28.842 -6.050  -13.667 1.00 7.97  1 . O ? 
ATOM   5   CB  CB  . ASP ASP ASP A A 1  1  . 31.975 -6.483  -12.626 1.00 14.85 1 . C ? 
ATOM   6   CG  CG  . ASP ASP ASP A A 1  1  . 33.466 -6.264  -12.806 1.00 27.95 1 . C ? 
ATOM   7   OD1 OD1 . ASP ASP ASP A A 1  1  . 33.966 -6.532  -13.916 1.00 24.91 1 . O ? 
ATOM   8   OD2 OD2 . ASP ASP ASP A A 1  1  . 34.130 -5.828  -11.847 1.00 28.53 1 . O ? 
ATOM   9   N   N   . THR THR THR A A 2  2  . 29.582 -8.172  -13.713 1.00 11.05 1 . N ? 
ATOM   10  CA  CA  . THR THR THR A A 2  2  . 28.251 -8.744  -13.529 1.00 11.91 1 . C ? 
ATOM   11  C   C   . THR THR THR A A 2  2  . 27.888 -8.805  -12.047 1.00 7.24  1 . C ? 
ATOM   12  O   O   . THR THR THR A A 2  2  . 28.644 -9.365  -11.242 1.00 9.57  1 . O ? 
ATOM   13  CB  CB  . THR THR THR A A 2  2  . 28.184 -10.155 -14.108 1.00 18.14 1 . C ? 
ATOM   14  OG1 OG1 . THR THR THR A A 2  2  . 28.646 -10.149 -15.465 1.00 20.05 1 . O ? 
ATOM   15  CG2 CG2 . THR THR THR A A 2  2  . 26.753 -10.662 -14.050 1.00 17.29 1 . C ? 
ATOM   16  N   N   . TYR TYR TYR A A 3  3  . 26.731 -8.238  -11.692 1.00 9.23  1 . N ? 
ATOM   17  CA  CA  . TYR TYR TYR A A 3  3  . 26.191 -8.312  -10.332 1.00 7.38  1 . C ? 
ATOM   18  C   C   . TYR TYR TYR A A 3  3  . 24.894 -9.107  -10.340 1.00 7.31  1 . C ? 
ATOM   19  O   O   . TYR TYR TYR A A 3  3  . 24.168 -9.128  -11.333 1.00 4.64  1 . O ? 
ATOM   20  CB  CB  . TYR TYR TYR A A 3  3  . 25.917 -6.917  -9.738  1.00 3.92  1 . C ? 
ATOM   21  CG  CG  . TYR TYR TYR A A 3  3  . 27.179 -6.116  -9.516  1.00 8.21  1 . C ? 
ATOM   22  CD1 CD1 . TYR TYR TYR A A 3  3  . 27.821 -5.504  -10.584 1.00 5.67  1 . C ? 
ATOM   23  CD2 CD2 . TYR TYR TYR A A 3  3  . 27.736 -5.976  -8.242  1.00 7.32  1 . C ? 
ATOM   24  CE1 CE1 . TYR TYR TYR A A 3  3  . 28.992 -4.783  -10.405 1.00 11.41 1 . C ? 
ATOM   25  CE2 CE2 . TYR TYR TYR A A 3  3  . 28.919 -5.253  -8.058  1.00 7.32  1 . C ? 
ATOM   26  CZ  CZ  . TYR TYR TYR A A 3  3  . 29.532 -4.662  -9.147  1.00 8.02  1 . C ? 
ATOM   27  OH  OH  . TYR TYR TYR A A 3  3  . 30.697 -3.944  -8.992  1.00 7.70  1 . O ? 
ATOM   28  N   N   . LYS LYS LYS A A 4  4  . 24.598 -9.760  -9.223  1.00 6.44  1 . N ? 
ATOM   29  CA  CA  . LYS LYS LYS A A 4  4  . 23.441 -10.642 -9.152  1.00 5.92  1 . C ? 
ATOM   30  C   C   . LYS LYS LYS A A 4  4  . 22.566 -10.241 -7.974  1.00 5.90  1 . C ? 
ATOM   31  O   O   . LYS LYS LYS A A 4  4  . 23.062 -9.796  -6.932  1.00 4.77  1 . O ? 
ATOM   32  CB  CB  . LYS LYS LYS A A 4  4  . 23.864 -12.115 -9.020  1.00 5.78  1 . C ? 
ATOM   33  CG  CG  . LYS LYS LYS A A 4  4  . 22.682 -13.096 -8.953  1.00 9.57  1 . C ? 
ATOM   34  CD  CD  . LYS LYS LYS A A 4  4  . 23.176 -14.545 -9.095  1.00 14.64 1 . C ? 
ATOM   35  CE  CE  . LYS LYS LYS A A 4  4  . 23.935 -14.988 -7.868  1.00 15.50 1 . C ? 
ATOM   36  NZ  NZ  . LYS LYS LYS A A 4  4  . 24.529 -16.359 -8.025  1.00 22.07 1 . N ? 
ATOM   37  N   N   . LEU LEU LEU A A 5  5  . 21.257 -10.408 -8.154  1.00 7.41  1 . N ? 
ATOM   38  CA  CA  . LEU LEU LEU A A 5  5  . 20.276 -10.195 -7.104  1.00 4.74  1 . C ? 
ATOM   39  C   C   . LEU LEU LEU A A 5  5  . 19.441 -11.455 -6.940  1.00 6.58  1 . C ? 
ATOM   40  O   O   . LEU LEU LEU A A 5  5  . 18.873 -11.964 -7.914  1.00 4.81  1 . O ? 
ATOM   41  CB  CB  . LEU LEU LEU A A 5  5  . 19.371 -9.001  -7.431  1.00 5.46  1 . C ? 
ATOM   42  CG  CG  . LEU LEU LEU A A 5  5  . 18.191 -8.801  -6.489  1.00 6.30  1 . C ? 
ATOM   43  CD1 CD1 . LEU LEU LEU A A 5  5  . 18.677 -8.405  -5.084  1.00 5.24  1 . C ? 
ATOM   44  CD2 CD2 . LEU LEU LEU A A 5  5  . 17.229 -7.769  -7.070  1.00 6.32  1 . C ? 
ATOM   45  N   N   . ILE ILE ILE A A 6  6  . 19.392 -11.973 -5.721  1.00 4.80  1 . N ? 
ATOM   46  CA  CA  . ILE ILE ILE A A 6  6  . 18.543 -13.109 -5.387  1.00 5.32  1 . C ? 
ATOM   47  C   C   . ILE ILE ILE A A 6  6  . 17.343 -12.570 -4.624  1.00 8.01  1 . C ? 
ATOM   48  O   O   . ILE ILE ILE A A 6  6  . 17.507 -11.932 -3.580  1.00 7.91  1 . O ? 
ATOM   49  CB  CB  . ILE ILE ILE A A 6  6  . 19.311 -14.149 -4.558  1.00 6.51  1 . C ? 
ATOM   50  CG1 CG1 . ILE ILE ILE A A 6  6  . 20.508 -14.679 -5.365  1.00 9.68  1 . C ? 
ATOM   51  CG2 CG2 . ILE ILE ILE A A 6  6  . 18.379 -15.283 -4.128  1.00 7.53  1 . C ? 
ATOM   52  CD1 CD1 . ILE ILE ILE A A 6  6  . 21.444 -15.556 -4.576  1.00 9.89  1 . C ? 
ATOM   53  N   N   . LEU LEU LEU A A 7  7  . 16.140 -12.812 -5.137  1.00 6.65  1 . N ? 
ATOM   54  CA  CA  . LEU LEU LEU A A 7  7  . 14.920 -12.319 -4.513  1.00 5.81  1 . C ? 
ATOM   55  C   C   . LEU LEU LEU A A 7  7  . 14.145 -13.460 -3.882  1.00 7.26  1 . C ? 
ATOM   56  O   O   . LEU LEU LEU A A 7  7  . 13.971 -14.518 -4.492  1.00 6.67  1 . O ? 
ATOM   57  CB  CB  . LEU LEU LEU A A 7  7  . 14.012 -11.619 -5.529  1.00 7.60  1 . C ? 
ATOM   58  CG  CG  . LEU LEU LEU A A 7  7  . 14.602 -10.419 -6.263  1.00 5.63  1 . C ? 
ATOM   59  CD1 CD1 . LEU LEU LEU A A 7  7  . 15.153 -10.854 -7.625  1.00 6.00  1 . C ? 
ATOM   60  CD2 CD2 . LEU LEU LEU A A 7  7  . 13.517 -9.374  -6.417  1.00 7.29  1 . C ? 
ATOM   61  N   N   . ASN ASN ASN A A 8  8  . 13.657 -13.242 -2.668  1.00 4.89  1 . N ? 
ATOM   62  CA  CA  . ASN ASN ASN A A 8  8  . 12.734 -14.194 -2.060  1.00 4.71  1 . C ? 
ATOM   63  C   C   . ASN ASN ASN A A 8  8  . 11.545 -13.407 -1.532  1.00 6.04  1 . C ? 
ATOM   64  O   O   . ASN ASN ASN A A 8  8  . 11.619 -12.835 -0.445  1.00 7.15  1 . O ? 
ATOM   65  CB  CB  . ASN ASN ASN A A 8  8  . 13.415 -14.993 -0.965  1.00 6.46  1 . C ? 
ATOM   66  CG  CG  . ASN ASN ASN A A 8  8  . 12.485 -15.969 -0.333  1.00 7.47  1 . C ? 
ATOM   67  OD1 OD1 . ASN ASN ASN A A 8  8  . 11.358 -16.146 -0.806  1.00 5.68  1 . O ? 
ATOM   68  ND2 ND2 . ASN ASN ASN A A 8  8  . 12.920 -16.587 0.764   1.00 8.58  1 . N ? 
ATOM   69  N   N   . GLY GLY GLY A A 9  9  . 10.455 -13.383 -2.297  1.00 7.07  1 . N ? 
ATOM   70  CA  CA  . GLY GLY GLY A A 9  9  . 9.243  -12.701 -1.859  1.00 7.68  1 . C ? 
ATOM   71  C   C   . GLY GLY GLY A A 9  9  . 8.326  -13.502 -0.949  1.00 9.82  1 . C ? 
ATOM   72  O   O   . GLY GLY GLY A A 9  9  . 7.305  -12.981 -0.469  1.00 6.61  1 . O ? 
HETATM 73  N   N   . DVA DVA DVA A A 10 10 . 8.703  -14.753 -0.695  1.00 8.01  1 . N ? 
HETATM 74  CA  CA  . DVA DVA DVA A A 10 10 . 7.872  -15.721 0.027   1.00 8.26  1 . C ? 
HETATM 75  CB  CB  . DVA DVA DVA A A 10 10 . 8.664  -16.378 1.188   1.00 9.78  1 . C ? 
HETATM 76  CG2 CG2 . DVA DVA DVA A A 10 10 . 7.815  -17.417 1.935   1.00 7.43  1 . C ? 
HETATM 77  CG1 CG1 . DVA DVA DVA A A 10 10 . 9.172  -15.319 2.156   1.00 10.85 1 . C ? 
HETATM 78  C   C   . DVA DVA DVA A A 10 10 . 7.455  -16.758 -1.009  1.00 6.49  1 . C ? 
HETATM 79  O   O   . DVA DVA DVA A A 10 10 . 8.235  -17.650 -1.372  1.00 7.12  1 . O ? 
ATOM   80  N   N   . THR THR THR A A 11 11 . 6.233  -16.646 -1.512  1.00 4.46  1 . N ? 
ATOM   81  CA  CA  . THR THR THR A A 11 11 . 5.819  -17.539 -2.594  1.00 4.87  1 . C ? 
ATOM   82  C   C   . THR THR THR A A 11 11 . 6.724  -17.418 -3.829  1.00 7.47  1 . C ? 
ATOM   83  O   O   . THR THR THR A A 11 11 . 7.155  -18.435 -4.383  1.00 9.36  1 . O ? 
ATOM   84  CB  CB  . THR THR THR A A 11 11 . 4.365  -17.272 -3.004  1.00 6.61  1 . C ? 
ATOM   85  OG1 OG1 . THR THR THR A A 11 11 . 3.513  -17.553 -1.892  1.00 6.70  1 . O ? 
ATOM   86  CG2 CG2 . THR THR THR A A 11 11 . 3.937  -18.148 -4.198  1.00 8.63  1 . C ? 
ATOM   87  N   N   . LEU LEU LEU A A 12 12 . 7.015  -16.185 -4.248  1.00 5.88  1 . N ? 
ATOM   88  CA  CA  . LEU LEU LEU A A 12 12 . 7.735  -15.922 -5.494  1.00 5.82  1 . C ? 
ATOM   89  C   C   . LEU LEU LEU A A 12 12 . 9.226  -15.715 -5.233  1.00 9.47  1 . C ? 
ATOM   90  O   O   . LEU LEU LEU A A 12 12 . 9.604  -14.917 -4.375  1.00 7.27  1 . O ? 
ATOM   91  CB  CB  . LEU LEU LEU A A 12 12 . 7.156  -14.697 -6.201  1.00 5.04  1 . C ? 
ATOM   92  CG  CG  . LEU LEU LEU A A 12 12 . 5.689  -14.814 -6.623  1.00 8.24  1 . C ? 
ATOM   93  CD1 CD1 . LEU LEU LEU A A 12 12 . 5.161  -13.500 -7.177  1.00 10.08 1 . C ? 
ATOM   94  CD2 CD2 . LEU LEU LEU A A 12 12 . 5.549  -15.946 -7.657  1.00 7.77  1 . C ? 
ATOM   95  N   N   . LYS LYS LYS A A 13 13 . 10.062 -16.412 -6.007  1.00 6.99  1 . N ? 
ATOM   96  CA  CA  . LYS LYS LYS A A 13 13 . 11.518 -16.370 -5.891  1.00 4.78  1 . C ? 
ATOM   97  C   C   . LYS LYS LYS A A 13 13 . 12.131 -16.250 -7.276  1.00 6.58  1 . C ? 
ATOM   98  O   O   . LYS LYS LYS A A 13 13 . 11.599 -16.789 -8.252  1.00 4.55  1 . O ? 
ATOM   99  CB  CB  . LYS LYS LYS A A 13 13 . 12.086 -17.642 -5.248  1.00 4.75  1 . C ? 
ATOM   100 CG  CG  . LYS LYS LYS A A 13 13 . 11.752 -17.834 -3.772  1.00 6.59  1 . C ? 
ATOM   101 CD  CD  . LYS LYS LYS A A 13 13 . 12.297 -19.169 -3.280  1.00 6.97  1 . C ? 
ATOM   102 CE  CE  . LYS LYS LYS A A 13 13 . 12.261 -19.273 -1.730  1.00 6.74  1 . C ? 
ATOM   103 NZ  NZ  . LYS LYS LYS A A 13 13 . 10.893 -19.027 -1.193  1.00 5.49  1 . N ? 
ATOM   104 N   N   . GLY GLY GLY A A 14 14 . 13.286 -15.601 -7.352  1.00 4.63  1 . N ? 
ATOM   105 CA  CA  . GLY GLY GLY A A 14 14 . 14.009 -15.604 -8.610  1.00 4.51  1 . C ? 
ATOM   106 C   C   . GLY GLY GLY A A 14 14 . 15.352 -14.923 -8.474  1.00 6.00  1 . C ? 
ATOM   107 O   O   . GLY GLY GLY A A 14 14 . 15.743 -14.464 -7.394  1.00 4.83  1 . O ? 
ATOM   108 N   N   . GLU GLU GLU A A 15 15 . 16.058 -14.848 -9.602  1.00 5.11  1 . N ? 
ATOM   109 CA  CA  . GLU GLU GLU A A 15 15 . 17.363 -14.203 -9.625  1.00 4.71  1 . C ? 
ATOM   110 C   C   . GLU GLU GLU A A 15 15 . 17.496 -13.390 -10.892 1.00 3.69  1 . C ? 
ATOM   111 O   O   . GLU GLU GLU A A 15 15 . 17.122 -13.852 -11.972 1.00 3.89  1 . O ? 
ATOM   112 CB  CB  . GLU GLU GLU A A 15 15 . 18.498 -15.212 -9.576  1.00 6.71  1 . C ? 
ATOM   113 CG  CG  . GLU GLU GLU A A 15 15 . 18.279 -16.295 -8.518  1.00 7.28  1 . C ? 
ATOM   114 CD  CD  . GLU GLU GLU A A 15 15 . 19.509 -17.148 -8.300  1.00 12.51 1 . C ? 
ATOM   115 OE1 OE1 . GLU GLU GLU A A 15 15 . 20.546 -16.879 -8.942  1.00 6.88  1 . O ? 
ATOM   116 OE2 OE2 . GLU GLU GLU A A 15 15 . 19.439 -18.082 -7.477  1.00 12.71 1 . O ? 
ATOM   117 N   N   . THR THR THR A A 16 16 . 18.066 -12.198 -10.759 1.00 5.61  1 . N ? 
ATOM   118 CA  CA  . THR THR THR A A 16 16 . 18.329 -11.345 -11.904 1.00 7.76  1 . C ? 
ATOM   119 C   C   . THR THR THR A A 16 16 . 19.782 -10.879 -11.843 1.00 8.86  1 . C ? 
ATOM   120 O   O   . THR THR THR A A 16 16 . 20.474 -11.062 -10.839 1.00 8.00  1 . O ? 
ATOM   121 CB  CB  . THR THR THR A A 16 16 . 17.338 -10.172 -11.915 1.00 11.77 1 . C ? 
ATOM   122 OG1 OG1 . THR THR THR A A 16 16 . 17.463 -9.442  -13.131 1.00 11.38 1 . O ? 
ATOM   123 CG2 CG2 . THR THR THR A A 16 16 . 17.579 -9.255  -10.721 1.00 9.40  1 . C ? 
ATOM   124 N   N   . THR THR THR A A 17 17 . 20.271 -10.316 -12.946 1.00 9.28  1 . N ? 
ATOM   125 CA  CA  . THR THR THR A A 17 17 . 21.629 -9.802  -13.003 1.00 9.87  1 . C ? 
ATOM   126 C   C   . THR THR THR A A 17 17 . 21.619 -8.422  -13.647 1.00 10.95 1 . C ? 
ATOM   127 O   O   . THR THR THR A A 17 17 . 20.610 -7.969  -14.200 1.00 9.55  1 . O ? 
ATOM   128 CB  CB  . THR THR THR A A 17 17 . 22.559 -10.731 -13.795 1.00 9.70  1 . C ? 
ATOM   129 OG1 OG1 . THR THR THR A A 17 17 . 22.078 -10.832 -15.140 1.00 12.56 1 . O ? 
ATOM   130 CG2 CG2 . THR THR THR A A 17 17 . 22.629 -12.144 -13.162 1.00 9.50  1 . C ? 
ATOM   131 N   N   . THR THR THR A A 18 18 . 22.760 -7.748  -13.555 1.00 9.62  1 . N ? 
ATOM   132 CA  CA  . THR THR THR A A 18 18 . 22.945 -6.479  -14.252 1.00 9.66  1 . C ? 
ATOM   133 C   C   . THR THR THR A A 18 18 . 24.442 -6.223  -14.374 1.00 12.52 1 . C ? 
ATOM   134 O   O   . THR THR THR A A 18 18 . 25.229 -6.648  -13.522 1.00 9.67  1 . O ? 
ATOM   135 CB  CB  . THR THR THR A A 18 18 . 22.232 -5.327  -13.518 1.00 11.75 1 . C ? 
ATOM   136 OG1 OG1 . THR THR THR A A 18 18 . 22.072 -4.196  -14.403 1.00 11.82 1 . O ? 
ATOM   137 CG2 CG2 . THR THR THR A A 18 18 . 23.036 -4.897  -12.306 1.00 12.66 1 . C ? 
ATOM   138 N   N   . GLU GLU GLU A A 19 19 . 24.836 -5.567  -15.463 1.00 11.14 1 . N ? 
ATOM   139 CA  CA  . GLU GLU GLU A A 19 19 . 26.222 -5.167  -15.682 1.00 12.95 1 . C ? 
ATOM   140 C   C   . GLU GLU GLU A A 19 19 . 26.355 -3.730  -15.204 1.00 16.03 1 . C ? 
ATOM   141 O   O   . GLU GLU GLU A A 19 19 . 25.644 -2.846  -15.691 1.00 12.27 1 . O ? 
ATOM   142 CB  CB  . GLU GLU GLU A A 19 19 . 26.608 -5.290  -17.160 1.00 10.35 1 . C ? 
ATOM   143 CG  CG  . GLU GLU GLU A A 19 19 . 26.499 -6.709  -17.701 1.00 16.81 1 . C ? 
ATOM   144 CD  CD  . GLU GLU GLU A A 19 19 . 27.516 -7.679  -17.096 1.00 26.21 1 . C ? 
ATOM   145 OE1 OE1 . GLU GLU GLU A A 19 19 . 28.731 -7.373  -17.107 1.00 26.27 1 . O ? 
ATOM   146 OE2 OE2 . GLU GLU GLU A A 19 19 . 27.098 -8.759  -16.609 1.00 24.23 1 . O ? 
ATOM   147 N   N   . ALA ALA ALA A A 20 20 . 27.217 -3.500  -14.219 1.00 11.52 1 . N ? 
ATOM   148 CA  CA  . ALA ALA ALA A A 20 20 . 27.287 -2.180  -13.625 1.00 12.29 1 . C ? 
ATOM   149 C   C   . ALA ALA ALA A A 20 20 . 28.740 -1.810  -13.401 1.00 7.32  1 . C ? 
ATOM   150 O   O   . ALA ALA ALA A A 20 20 . 29.612 -2.673  -13.285 1.00 10.14 1 . O ? 
ATOM   151 CB  CB  . ALA ALA ALA A A 20 20 . 26.507 -2.104  -12.303 1.00 10.08 1 . C ? 
ATOM   152 N   N   . VAL VAL VAL A A 21 21 . 28.981 -0.496  -13.317 1.00 9.78  1 . N ? 
ATOM   153 CA  CA  . VAL VAL VAL A A 21 21 . 30.342 0.004   -13.151 1.00 10.43 1 . C ? 
ATOM   154 C   C   . VAL VAL VAL A A 21 21 . 30.867 -0.255  -11.743 1.00 13.08 1 . C ? 
ATOM   155 O   O   . VAL VAL VAL A A 21 21 . 32.075 -0.438  -11.551 1.00 12.98 1 . O ? 
ATOM   156 CB  CB  . VAL VAL VAL A A 21 21 . 30.399 1.504   -13.497 1.00 11.91 1 . C ? 
ATOM   157 CG1 CG1 . VAL VAL VAL A A 21 21 . 30.085 1.717   -14.977 1.00 16.00 1 . C ? 
ATOM   158 CG2 CG2 . VAL VAL VAL A A 21 21 . 29.406 2.275   -12.648 1.00 10.26 1 . C ? 
ATOM   159 N   N   . ASP ASP ASP A A 22 22 . 30.001 -0.248  -10.736 1.00 10.93 1 . N ? 
ATOM   160 CA  CA  . ASP ASP ASP A A 22 22 . 30.452 -0.524  -9.374  1.00 7.47  1 . C ? 
ATOM   161 C   C   . ASP ASP ASP A A 22 22 . 29.263 -1.034  -8.567  1.00 5.80  1 . C ? 
ATOM   162 O   O   . ASP ASP ASP A A 22 22 . 28.140 -1.122  -9.069  1.00 7.56  1 . O ? 
ATOM   163 CB  CB  . ASP ASP ASP A A 22 22 . 31.090 0.717   -8.733  1.00 6.18  1 . C ? 
ATOM   164 CG  CG  . ASP ASP ASP A A 22 22 . 30.155 1.919   -8.707  1.00 12.95 1 . C ? 
ATOM   165 OD1 OD1 . ASP ASP ASP A A 22 22 . 28.931 1.730   -8.770  1.00 11.09 1 . O ? 
ATOM   166 OD2 OD2 . ASP ASP ASP A A 22 22 . 30.641 3.070   -8.603  1.00 14.75 1 . O ? 
ATOM   167 N   N   . ALA ALA ALA A A 23 23 . 29.513 -1.358  -7.294  1.00 6.91  1 . N ? 
ATOM   168 CA  CA  . ALA ALA ALA A A 23 23 . 28.469 -1.990  -6.491  1.00 6.35  1 . C ? 
ATOM   169 C   C   . ALA ALA ALA A A 23 23 . 27.346 -1.018  -6.151  1.00 7.96  1 . C ? 
ATOM   170 O   O   . ALA ALA ALA A A 23 23 . 26.170 -1.403  -6.136  1.00 5.66  1 . O ? 
ATOM   171 CB  CB  . ALA ALA ALA A A 23 23 . 29.071 -2.592  -5.214  1.00 7.46  1 . C ? 
ATOM   172 N   N   . ALA ALA ALA A A 24 24 . 27.677 0.243   -5.858  1.00 6.60  1 . N ? 
ATOM   173 CA  CA  . ALA ALA ALA A A 24 24 . 26.625 1.211   -5.570  1.00 7.84  1 . C ? 
ATOM   174 C   C   . ALA ALA ALA A A 24 24 . 25.666 1.356   -6.745  1.00 9.41  1 . C ? 
ATOM   175 O   O   . ALA ALA ALA A A 24 24 . 24.453 1.521   -6.547  1.00 7.71  1 . O ? 
ATOM   176 CB  CB  . ALA ALA ALA A A 24 24 . 27.233 2.567   -5.212  1.00 9.65  1 . C ? 
ATOM   177 N   N   . THR THR THR A A 25 25 . 26.189 1.321   -7.974  1.00 7.51  1 . N ? 
ATOM   178 CA  CA  . THR THR THR A A 25 25 . 25.316 1.506   -9.132  1.00 12.36 1 . C ? 
ATOM   179 C   C   . THR THR THR A A 25 25 . 24.420 0.289   -9.346  1.00 13.69 1 . C ? 
ATOM   180 O   O   . THR THR THR A A 25 25 . 23.213 0.433   -9.594  1.00 7.74  1 . O ? 
ATOM   181 CB  CB  . THR THR THR A A 25 25 . 26.152 1.822   -10.374 1.00 15.75 1 . C ? 
ATOM   182 OG1 OG1 . THR THR THR A A 25 25 . 26.911 3.017   -10.138 1.00 16.03 1 . O ? 
ATOM   183 CG2 CG2 . THR THR THR A A 25 25 . 25.258 2.062   -11.560 1.00 11.89 1 . C ? 
ATOM   184 N   N   . ALA ALA ALA A A 26 26 . 24.979 -0.916  -9.206  1.00 6.77  1 . N ? 
ATOM   185 CA  CA  . ALA ALA ALA A A 26 26 . 24.157 -2.123  -9.248  1.00 5.48  1 . C ? 
ATOM   186 C   C   . ALA ALA ALA A A 26 26 . 23.090 -2.086  -8.158  1.00 6.28  1 . C ? 
ATOM   187 O   O   . ALA ALA ALA A A 26 26 . 21.925 -2.417  -8.407  1.00 8.17  1 . O ? 
ATOM   188 CB  CB  . ALA ALA ALA A A 26 26 . 25.044 -3.369  -9.103  1.00 7.12  1 . C ? 
ATOM   189 N   N   . GLU GLU GLU A A 27 27 . 23.462 -1.626  -6.957  1.00 5.51  1 . N ? 
ATOM   190 CA  CA  . GLU GLU GLU A A 27 27 . 22.507 -1.558  -5.854  1.00 5.06  1 . C ? 
ATOM   191 C   C   . GLU GLU GLU A A 27 27 . 21.303 -0.695  -6.214  1.00 7.86  1 . C ? 
ATOM   192 O   O   . GLU GLU GLU A A 27 27 . 20.156 -1.050  -5.911  1.00 7.04  1 . O ? 
ATOM   193 CB  CB  . GLU GLU GLU A A 27 27 . 23.195 -1.019  -4.597  1.00 7.24  1 . C ? 
ATOM   194 CG  CG  . GLU GLU GLU A A 27 27 . 22.290 -1.015  -3.385  1.00 5.83  1 . C ? 
ATOM   195 CD  CD  . GLU GLU GLU A A 27 27 . 22.962 -0.456  -2.158  1.00 8.58  1 . C ? 
ATOM   196 OE1 OE1 . GLU GLU GLU A A 27 27 . 23.591 0.616   -2.249  1.00 9.27  1 . O ? 
ATOM   197 OE2 OE2 . GLU GLU GLU A A 27 27 . 22.871 -1.095  -1.100  1.00 9.21  1 . O ? 
ATOM   198 N   N   . LYS LYS LYS A A 28 28 . 21.535 0.438   -6.878  1.00 9.26  1 . N ? 
ATOM   199 CA  CA  . LYS LYS LYS A A 28 28 . 20.409 1.288   -7.256  1.00 9.56  1 . C ? 
ATOM   200 C   C   . LYS LYS LYS A A 28 28 . 19.472 0.572   -8.227  1.00 8.33  1 . C ? 
ATOM   201 O   O   . LYS LYS LYS A A 28 28 . 18.246 0.673   -8.098  1.00 7.34  1 . O ? 
ATOM   202 CB  CB  . LYS LYS LYS A A 28 28 . 20.922 2.603   -7.853  1.00 12.41 1 . C ? 
ATOM   203 CG  CG  . LYS LYS LYS A A 28 28 . 21.090 3.709   -6.817  1.00 23.18 1 . C ? 
ATOM   204 CD  CD  . LYS LYS LYS A A 28 28 . 22.338 4.552   -7.072  1.00 33.13 1 . C ? 
ATOM   205 CE  CE  . LYS LYS LYS A A 28 28 . 22.443 5.002   -8.524  1.00 25.87 1 . C ? 
ATOM   206 NZ  NZ  . LYS LYS LYS A A 28 28 . 23.681 5.820   -8.780  1.00 31.67 1 . N ? 
ATOM   207 N   N   . VAL VAL VAL A A 29 29 . 20.033 -0.142  -9.212  1.00 7.94  1 . N ? 
ATOM   208 CA  CA  . VAL VAL VAL A A 29 29 . 19.221 -0.886  -10.178 1.00 9.69  1 . C ? 
ATOM   209 C   C   . VAL VAL VAL A A 29 29 . 18.384 -1.933  -9.458  1.00 10.87 1 . C ? 
ATOM   210 O   O   . VAL VAL VAL A A 29 29 . 17.173 -2.061  -9.690  1.00 5.76  1 . O ? 
ATOM   211 CB  CB  . VAL VAL VAL A A 29 29 . 20.116 -1.532  -11.252 1.00 10.33 1 . C ? 
ATOM   212 CG1 CG1 . VAL VAL VAL A A 29 29 . 19.322 -2.544  -12.094 1.00 6.91  1 . C ? 
ATOM   213 CG2 CG2 . VAL VAL VAL A A 29 29 . 20.717 -0.458  -12.161 1.00 13.47 1 . C ? 
ATOM   214 N   N   . PHE PHE PHE A A 30 30 . 19.026 -2.687  -8.561  1.00 6.55  1 . N ? 
ATOM   215 CA  CA  . PHE PHE PHE A A 30 30 . 18.369 -3.787  -7.859  1.00 7.27  1 . C ? 
ATOM   216 C   C   . PHE PHE PHE A A 30 30 . 17.317 -3.289  -6.863  1.00 8.67  1 . C ? 
ATOM   217 O   O   . PHE PHE PHE A A 30 30 . 16.263 -3.918  -6.704  1.00 8.01  1 . O ? 
ATOM   218 CB  CB  . PHE PHE PHE A A 30 30 . 19.426 -4.636  -7.145  1.00 4.73  1 . C ? 
ATOM   219 CG  CG  . PHE PHE PHE A A 30 30 . 20.243 -5.516  -8.065  1.00 7.33  1 . C ? 
ATOM   220 CD1 CD1 . PHE PHE PHE A A 30 30 . 19.758 -5.903  -9.316  1.00 9.74  1 . C ? 
ATOM   221 CD2 CD2 . PHE PHE PHE A A 30 30 . 21.496 -5.953  -7.678  1.00 6.76  1 . C ? 
ATOM   222 CE1 CE1 . PHE PHE PHE A A 30 30 . 20.518 -6.722  -10.148 1.00 9.84  1 . C ? 
ATOM   223 CE2 CE2 . PHE PHE PHE A A 30 30 . 22.270 -6.783  -8.506  1.00 6.42  1 . C ? 
ATOM   224 CZ  CZ  . PHE PHE PHE A A 30 30 . 21.777 -7.166  -9.735  1.00 5.39  1 . C ? 
ATOM   225 N   N   . LYS LYS LYS A A 31 31 . 17.590 -2.186  -6.155  1.00 6.94  1 . N ? 
ATOM   226 CA  CA  . LYS LYS LYS A A 31 31 . 16.586 -1.642  -5.242  1.00 7.77  1 . C ? 
ATOM   227 C   C   . LYS LYS LYS A A 31 31 . 15.342 -1.203  -6.001  1.00 8.98  1 . C ? 
ATOM   228 O   O   . LYS LYS LYS A A 31 31 . 14.216 -1.454  -5.559  1.00 9.56  1 . O ? 
ATOM   229 CB  CB  . LYS LYS LYS A A 31 31 . 17.152 -0.468  -4.447  1.00 9.66  1 . C ? 
ATOM   230 CG  CG  . LYS LYS LYS A A 31 31 . 18.263 -0.842  -3.467  1.00 14.59 1 . C ? 
ATOM   231 CD  CD  . LYS LYS LYS A A 31 31 . 17.718 -1.420  -2.198  1.00 20.16 1 . C ? 
ATOM   232 CE  CE  . LYS LYS LYS A A 31 31 . 18.708 -1.236  -1.048  1.00 11.31 1 . C ? 
ATOM   233 NZ  NZ  . LYS LYS LYS A A 31 31 . 18.138 -1.716  0.229   1.00 23.44 1 . N ? 
ATOM   234 N   N   . GLN GLN GLN A A 32 32 . 15.522 -0.543  -7.149  1.00 10.39 1 . N ? 
ATOM   235 CA  CA  . GLN GLN GLN A A 32 32 . 14.361 -0.165  -7.952  1.00 11.11 1 . C ? 
ATOM   236 C   C   . GLN GLN GLN A A 32 32 . 13.635 -1.407  -8.461  1.00 9.56  1 . C ? 
ATOM   237 O   O   . GLN GLN GLN A A 32 32 . 12.398 -1.482  -8.416  1.00 11.74 1 . O ? 
ATOM   238 CB  CB  . GLN GLN GLN A A 32 32 . 14.795 0.729   -9.117  1.00 10.58 1 . C ? 
ATOM   239 CG  CG  . GLN GLN GLN A A 32 32 . 13.634 1.415   -9.821  1.00 20.89 1 . C ? 
ATOM   240 CD  CD  . GLN GLN GLN A A 32 32 . 12.844 2.295   -8.868  1.00 21.19 1 . C ? 
ATOM   241 OE1 OE1 . GLN GLN GLN A A 32 32 . 13.396 3.199   -8.245  1.00 24.46 1 . O ? 
ATOM   242 NE2 NE2 . GLN GLN GLN A A 32 32 . 11.551 2.011   -8.726  1.00 22.39 1 . N ? 
ATOM   243 N   N   . TYR TYR TYR A A 33 33 . 14.393 -2.413  -8.896  1.00 7.43  1 . N ? 
ATOM   244 CA  CA  . TYR TYR TYR A A 33 33 . 13.780 -3.653  -9.367  1.00 10.09 1 . C ? 
ATOM   245 C   C   . TYR TYR TYR A A 33 33 . 12.932 -4.303  -8.274  1.00 9.00  1 . C ? 
ATOM   246 O   O   . TYR TYR TYR A A 33 33 . 11.789 -4.721  -8.517  1.00 10.84 1 . O ? 
ATOM   247 CB  CB  . TYR TYR TYR A A 33 33 . 14.861 -4.620  -9.852  1.00 10.69 1 . C ? 
ATOM   248 CG  CG  . TYR TYR TYR A A 33 33 . 14.253 -5.876  -10.397 1.00 8.86  1 . C ? 
ATOM   249 CD1 CD1 . TYR TYR TYR A A 33 33 . 13.731 -5.913  -11.684 1.00 12.25 1 . C ? 
ATOM   250 CD2 CD2 . TYR TYR TYR A A 33 33 . 14.133 -7.003  -9.608  1.00 8.95  1 . C ? 
ATOM   251 CE1 CE1 . TYR TYR TYR A A 33 33 . 13.150 -7.055  -12.182 1.00 13.04 1 . C ? 
ATOM   252 CE2 CE2 . TYR TYR TYR A A 33 33 . 13.547 -8.153  -10.098 1.00 7.79  1 . C ? 
ATOM   253 CZ  CZ  . TYR TYR TYR A A 33 33 . 13.057 -8.169  -11.390 1.00 14.04 1 . C ? 
ATOM   254 OH  OH  . TYR TYR TYR A A 33 33 . 12.469 -9.305  -11.905 1.00 15.07 1 . O ? 
ATOM   255 N   N   . ALA ALA ALA A A 34 34 . 13.493 -4.446  -7.071  1.00 6.19  1 . N ? 
ATOM   256 CA  CA  . ALA ALA ALA A A 34 34 . 12.733 -5.052  -5.976  1.00 6.22  1 . C ? 
ATOM   257 C   C   . ALA ALA ALA A A 34 34 . 11.492 -4.235  -5.656  1.00 12.05 1 . C ? 
ATOM   258 O   O   . ALA ALA ALA A A 34 34 . 10.414 -4.790  -5.408  1.00 11.85 1 . O ? 
ATOM   259 CB  CB  . ALA ALA ALA A A 34 34 . 13.605 -5.185  -4.729  1.00 7.74  1 . C ? 
ATOM   260 N   N   . ASN ASN ASN A A 35 35 . 11.625 -2.911  -5.654  1.00 8.77  1 . N ? 
ATOM   261 CA  CA  . ASN ASN ASN A A 35 35 . 10.477 -2.059  -5.381  1.00 12.72 1 . C ? 
ATOM   262 C   C   . ASN ASN ASN A A 35 35 . 9.400  -2.234  -6.442  1.00 14.50 1 . C ? 
ATOM   263 O   O   . ASN ASN ASN A A 35 35 . 8.218  -2.402  -6.119  1.00 13.85 1 . O ? 
ATOM   264 CB  CB  . ASN ASN ASN A A 35 35 . 10.918 -0.599  -5.300  1.00 14.99 1 . C ? 
ATOM   265 CG  CG  . ASN ASN ASN A A 35 35 . 9.762  0.335   -4.990  1.00 27.23 1 . C ? 
ATOM   266 OD1 OD1 . ASN ASN ASN A A 35 35 . 9.236  1.004   -5.881  1.00 40.57 1 . O ? 
ATOM   267 ND2 ND2 . ASN ASN ASN A A 35 35 . 9.353  0.373   -3.724  1.00 29.75 1 . N ? 
ATOM   268 N   N   . ASP ASP ASP A A 36 36 . 9.797  -2.215  -7.720  1.00 12.81 1 . N ? 
ATOM   269 CA  CA  . ASP ASP ASP A A 36 36 . 8.845  -2.350  -8.821  1.00 12.11 1 . C ? 
ATOM   270 C   C   . ASP ASP ASP A A 36 36 . 8.180  -3.718  -8.859  1.00 20.06 1 . C ? 
ATOM   271 O   O   . ASP ASP ASP A A 36 36 . 7.152  -3.875  -9.528  1.00 18.23 1 . O ? 
ATOM   272 CB  CB  . ASP ASP ASP A A 36 36 . 9.535  -2.102  -10.165 1.00 13.90 1 . C ? 
ATOM   273 CG  CG  . ASP ASP ASP A A 36 36 . 9.995  -0.659  -10.337 1.00 17.13 1 . C ? 
ATOM   274 OD1 OD1 . ASP ASP ASP A A 36 36 . 9.602  0.199   -9.524  1.00 26.20 1 . O ? 
ATOM   275 OD2 OD2 . ASP ASP ASP A A 36 36 . 10.746 -0.393  -11.296 1.00 19.74 1 . O ? 
ATOM   276 N   N   . ASN ASN ASN A A 37 37 . 8.741  -4.712  -8.172  1.00 12.77 1 . N ? 
ATOM   277 CA  CA  . ASN ASN ASN A A 37 37 . 8.250  -6.081  -8.262  1.00 12.90 1 . C ? 
ATOM   278 C   C   . ASN ASN ASN A A 37 37 . 7.780  -6.616  -6.916  1.00 10.63 1 . C ? 
ATOM   279 O   O   . ASN ASN ASN A A 37 37 . 7.697  -7.837  -6.728  1.00 18.34 1 . O ? 
ATOM   280 CB  CB  . ASN ASN ASN A A 37 37 . 9.321  -6.984  -8.874  1.00 17.82 1 . C ? 
ATOM   281 CG  CG  . ASN ASN ASN A A 37 37 . 9.445  -6.793  -10.377 1.00 21.57 1 . C ? 
ATOM   282 OD1 OD1 . ASN ASN ASN A A 37 37 . 8.724  -7.424  -11.149 1.00 18.82 1 . O ? 
ATOM   283 ND2 ND2 . ASN ASN ASN A A 37 37 . 10.343 -5.905  -10.799 1.00 13.80 1 . N ? 
ATOM   284 N   N   . GLY GLY GLY A A 38 38 . 7.496  -5.721  -5.971  1.00 11.17 1 . N ? 
ATOM   285 CA  CA  . GLY GLY GLY A A 38 38 . 6.746  -6.068  -4.782  1.00 19.85 1 . C ? 
ATOM   286 C   C   . GLY GLY GLY A A 38 38 . 7.496  -6.861  -3.746  1.00 20.55 1 . C ? 
ATOM   287 O   O   . GLY GLY GLY A A 38 38 . 6.866  -7.496  -2.899  1.00 19.38 1 . O ? 
ATOM   288 N   N   . VAL VAL VAL A A 39 39 . 8.823  -6.862  -3.788  1.00 13.71 1 . N ? 
ATOM   289 CA  CA  . VAL VAL VAL A A 39 39 . 9.636  -7.526  -2.774  1.00 11.45 1 . C ? 
ATOM   290 C   C   . VAL VAL VAL A A 39 39 . 10.281 -6.451  -1.913  1.00 12.61 1 . C ? 
ATOM   291 O   O   . VAL VAL VAL A A 39 39 . 11.031 -5.606  -2.417  1.00 12.49 1 . O ? 
ATOM   292 CB  CB  . VAL VAL VAL A A 39 39 . 10.681 -8.462  -3.398  1.00 12.17 1 . C ? 
ATOM   293 CG1 CG1 . VAL VAL VAL A A 39 39 . 11.477 -9.145  -2.303  1.00 10.07 1 . C ? 
ATOM   294 CG2 CG2 . VAL VAL VAL A A 39 39 . 9.983  -9.505  -4.251  1.00 13.30 1 . C ? 
ATOM   295 N   N   . ASP ASP ASP A A 40 40 . 9.984  -6.484  -0.613  1.00 11.39 1 . N ? 
ATOM   296 CA  CA  . ASP ASP ASP A A 40 40 . 10.384 -5.442  0.328   1.00 16.90 1 . C ? 
ATOM   297 C   C   . ASP ASP ASP A A 40 40 . 10.835 -6.118  1.613   1.00 11.06 1 . C ? 
ATOM   298 O   O   . ASP ASP ASP A A 40 40 . 10.050 -6.843  2.234   1.00 10.60 1 . O ? 
ATOM   299 CB  CB  . ASP ASP ASP A A 40 40 . 9.213  -4.485  0.603   1.00 21.29 1 . C ? 
ATOM   300 CG  CG  . ASP ASP ASP A A 40 40 . 9.601  -3.296  1.473   1.00 35.33 1 . C ? 
ATOM   301 OD1 OD1 . ASP ASP ASP A A 40 40 . 10.464 -3.441  2.367   1.00 40.85 1 . O ? 
ATOM   302 OD2 OD2 . ASP ASP ASP A A 40 40 . 9.027  -2.202  1.267   1.00 45.41 1 . O ? 
ATOM   303 N   N   . GLY GLY GLY A A 41 41 . 12.085 -5.886  2.015   1.00 11.71 1 . N ? 
ATOM   304 CA  CA  . GLY GLY GLY A A 41 41 . 12.556 -6.490  3.247   1.00 9.77  1 . C ? 
ATOM   305 C   C   . GLY GLY GLY A A 41 41 . 14.038 -6.363  3.546   1.00 12.18 1 . C ? 
ATOM   306 O   O   . GLY GLY GLY A A 41 41 . 14.632 -5.288  3.409   1.00 8.52  1 . O ? 
ATOM   307 N   N   . GLU GLU GLU A A 42 42 . 14.639 -7.480  3.947   1.00 5.49  1 . N ? 
ATOM   308 CA  CA  . GLU GLU GLU A A 42 42 . 16.010 -7.528  4.450   1.00 6.99  1 . C ? 
ATOM   309 C   C   . GLU GLU GLU A A 42 42 . 16.997 -7.671  3.299   1.00 11.05 1 . C ? 
ATOM   310 O   O   . GLU GLU GLU A A 42 42 . 16.852 -8.575  2.469   1.00 5.23  1 . O ? 
ATOM   311 CB  CB  . GLU GLU GLU A A 42 42 . 16.156 -8.708  5.414   1.00 10.20 1 . C ? 
ATOM   312 CG  CG  . GLU GLU GLU A A 42 42 . 17.569 -8.982  5.927   1.00 9.35  1 . C ? 
ATOM   313 CD  CD  . GLU GLU GLU A A 42 42 . 17.612 -10.173 6.891   1.00 11.10 1 . C ? 
ATOM   314 OE1 OE1 . GLU GLU GLU A A 42 42 . 16.544 -10.757 7.169   1.00 12.47 1 . O ? 
ATOM   315 OE2 OE2 . GLU GLU GLU A A 42 42 . 18.702 -10.527 7.378   1.00 13.87 1 . O ? 
ATOM   316 N   N   . TRP TRP TRP A A 43 43 . 18.022 -6.806  3.276   1.00 5.53  1 . N ? 
ATOM   317 CA  CA  . TRP TRP TRP A A 43 43 . 19.019 -6.774  2.206   1.00 3.38  1 . C ? 
ATOM   318 C   C   . TRP TRP TRP A A 43 43 . 20.369 -7.293  2.688   1.00 4.95  1 . C ? 
ATOM   319 O   O   . TRP TRP TRP A A 43 43 . 20.796 -6.977  3.805   1.00 6.58  1 . O ? 
ATOM   320 CB  CB  . TRP TRP TRP A A 43 43 . 19.201 -5.342  1.662   1.00 6.13  1 . C ? 
ATOM   321 CG  CG  . TRP TRP TRP A A 43 43 . 18.107 -4.943  0.744   1.00 8.70  1 . C ? 
ATOM   322 CD1 CD1 . TRP TRP TRP A A 43 43 . 16.879 -4.464  1.088   1.00 9.32  1 . C ? 
ATOM   323 CD2 CD2 . TRP TRP TRP A A 43 43 . 18.123 -5.025  -0.686  1.00 6.91  1 . C ? 
ATOM   324 NE1 NE1 . TRP TRP TRP A A 43 43 . 16.131 -4.223  -0.045  1.00 6.88  1 . N ? 
ATOM   325 CE2 CE2 . TRP TRP TRP A A 43 43 . 16.874 -4.569  -1.145  1.00 6.82  1 . C ? 
ATOM   326 CE3 CE3 . TRP TRP TRP A A 43 43 . 19.080 -5.439  -1.621  1.00 6.42  1 . C ? 
ATOM   327 CZ2 CZ2 . TRP TRP TRP A A 43 43 . 16.548 -4.519  -2.504  1.00 6.31  1 . C ? 
ATOM   328 CZ3 CZ3 . TRP TRP TRP A A 43 43 . 18.761 -5.385  -2.968  1.00 6.67  1 . C ? 
ATOM   329 CH2 CH2 . TRP TRP TRP A A 43 43 . 17.508 -4.924  -3.396  1.00 7.21  1 . C ? 
ATOM   330 N   N   . THR THR THR A A 44 44 . 21.054 -8.062  1.827   1.00 4.62  1 . N ? 
ATOM   331 CA  CA  . THR THR THR A A 44 44 . 22.443 -8.455  2.045   1.00 4.24  1 . C ? 
ATOM   332 C   C   . THR THR THR A A 44 44 . 23.287 -8.124  0.817   1.00 6.39  1 . C ? 
ATOM   333 O   O   . THR THR THR A A 44 44 . 22.776 -7.970  -0.297  1.00 6.03  1 . O ? 
ATOM   334 CB  CB  . THR THR THR A A 44 44 . 22.576 -9.955  2.352   1.00 4.12  1 . C ? 
ATOM   335 OG1 OG1 . THR THR THR A A 44 44 . 22.313 -10.712 1.163   1.00 5.04  1 . O ? 
ATOM   336 CG2 CG2 . THR THR THR A A 44 44 . 21.569 -10.357 3.419   1.00 7.65  1 . C ? 
ATOM   337 N   N   . TYR TYR TYR A A 45 45 . 24.599 -8.005  1.029   1.00 4.99  1 . N ? 
ATOM   338 CA  CA  . TYR TYR TYR A A 45 45 . 25.512 -7.828  -0.096  1.00 5.66  1 . C ? 
ATOM   339 C   C   . TYR TYR TYR A A 45 45 . 26.832 -8.505  0.224   1.00 7.99  1 . C ? 
ATOM   340 O   O   . TYR TYR TYR A A 45 45 . 27.451 -8.231  1.264   1.00 6.41  1 . O ? 
ATOM   341 CB  CB  . TYR TYR TYR A A 45 45 . 25.757 -6.348  -0.439  1.00 4.13  1 . C ? 
ATOM   342 CG  CG  . TYR TYR TYR A A 45 45 . 26.716 -6.220  -1.610  1.00 8.13  1 . C ? 
ATOM   343 CD1 CD1 . TYR TYR TYR A A 45 45 . 26.453 -6.874  -2.803  1.00 8.17  1 . C ? 
ATOM   344 CD2 CD2 . TYR TYR TYR A A 45 45 . 27.895 -5.486  -1.508  1.00 5.96  1 . C ? 
ATOM   345 CE1 CE1 . TYR TYR TYR A A 45 45 . 27.330 -6.802  -3.875  1.00 5.78  1 . C ? 
ATOM   346 CE2 CE2 . TYR TYR TYR A A 45 45 . 28.782 -5.398  -2.579  1.00 9.69  1 . C ? 
ATOM   347 CZ  CZ  . TYR TYR TYR A A 45 45 . 28.484 -6.059  -3.765  1.00 8.87  1 . C ? 
ATOM   348 OH  OH  . TYR TYR TYR A A 45 45 . 29.345 -6.013  -4.833  1.00 10.36 1 . O ? 
ATOM   349 N   N   . ASP ASP ASP A A 46 46 . 27.254 -9.375  -0.682  1.00 6.07  1 . N ? 
ATOM   350 CA  CA  . ASP ASP ASP A A 46 46 . 28.524 -10.085 -0.608  1.00 10.73 1 . C ? 
ATOM   351 C   C   . ASP ASP ASP A A 46 46 . 29.403 -9.523  -1.722  1.00 7.53  1 . C ? 
ATOM   352 O   O   . ASP ASP ASP A A 46 46 . 29.257 -9.901  -2.883  1.00 6.90  1 . O ? 
ATOM   353 CB  CB  . ASP ASP ASP A A 46 46 . 28.291 -11.588 -0.756  1.00 6.84  1 . C ? 
ATOM   354 CG  CG  . ASP ASP ASP A A 46 46 . 29.572 -12.371 -0.837  1.00 13.71 1 . C ? 
ATOM   355 OD1 OD1 . ASP ASP ASP A A 46 46 . 30.632 -11.799 -0.524  1.00 11.83 1 . O ? 
ATOM   356 OD2 OD2 . ASP ASP ASP A A 46 46 . 29.512 -13.556 -1.221  1.00 9.77  1 . O ? 
ATOM   357 N   N   . ASP ASP ASP A A 47 47 . 30.314 -8.607  -1.374  1.00 9.69  1 . N ? 
ATOM   358 CA  CA  . ASP ASP ASP A A 47 47 . 31.146 -8.011  -2.415  1.00 12.45 1 . C ? 
ATOM   359 C   C   . ASP ASP ASP A A 47 47 . 32.025 -9.052  -3.096  1.00 11.27 1 . C ? 
ATOM   360 O   O   . ASP ASP ASP A A 47 47 . 32.367 -8.896  -4.276  1.00 12.70 1 . O ? 
ATOM   361 CB  CB  . ASP ASP ASP A A 47 47 . 32.001 -6.881  -1.832  1.00 17.32 1 . C ? 
ATOM   362 CG  CG  . ASP ASP ASP A A 47 47 . 32.582 -5.961  -2.916  1.00 25.86 1 . C ? 
ATOM   363 OD1 OD1 . ASP ASP ASP A A 47 47 . 31.852 -5.552  -3.854  1.00 18.01 1 . O ? 
ATOM   364 OD2 OD2 . ASP ASP ASP A A 47 47 . 33.784 -5.646  -2.826  1.00 27.63 1 . O ? 
ATOM   365 N   N   . ALA ALA ALA A A 48 48 . 32.390 -10.124 -2.380  1.00 8.89  1 . N ? 
ATOM   366 CA  CA  . ALA ALA ALA A A 48 48 . 33.293 -11.131 -2.943  1.00 10.35 1 . C ? 
ATOM   367 C   C   . ALA ALA ALA A A 48 48 . 32.684 -11.864 -4.137  1.00 15.22 1 . C ? 
ATOM   368 O   O   . ALA ALA ALA A A 48 48 . 33.419 -12.334 -5.015  1.00 14.09 1 . O ? 
ATOM   369 CB  CB  . ALA ALA ALA A A 48 48 . 33.691 -12.133 -1.863  1.00 15.23 1 . C ? 
ATOM   370 N   N   . THR THR THR A A 49 49 . 31.361 -12.004 -4.182  1.00 7.83  1 . N ? 
ATOM   371 CA  CA  . THR THR THR A A 49 49 . 30.682 -12.607 -5.321  1.00 8.75  1 . C ? 
ATOM   372 C   C   . THR THR THR A A 49 49 . 29.730 -11.639 -6.002  1.00 12.44 1 . C ? 
ATOM   373 O   O   . THR THR THR A A 49 49 . 28.896 -12.075 -6.808  1.00 8.51  1 . O ? 
ATOM   374 CB  CB  . THR THR THR A A 49 49 . 29.926 -13.868 -4.886  1.00 8.87  1 . C ? 
ATOM   375 OG1 OG1 . THR THR THR A A 49 49 . 28.887 -13.504 -3.970  1.00 13.05 1 . O ? 
ATOM   376 CG2 CG2 . THR THR THR A A 49 49 . 30.896 -14.831 -4.192  1.00 14.29 1 . C ? 
ATOM   377 N   N   . LYS LYS LYS A A 50 50 . 29.837 -10.342 -5.701  1.00 5.35  1 . N ? 
ATOM   378 CA  CA  . LYS LYS LYS A A 50 50 . 28.997 -9.308  -6.301  1.00 7.87  1 . C ? 
ATOM   379 C   C   . LYS LYS LYS A A 50 50 . 27.525 -9.719  -6.290  1.00 10.05 1 . C ? 
ATOM   380 O   O   . LYS LYS LYS A A 50 50 . 26.796 -9.541  -7.275  1.00 8.11  1 . O ? 
ATOM   381 CB  CB  . LYS LYS LYS A A 50 50 . 29.488 -8.970  -7.715  1.00 9.05  1 . C ? 
ATOM   382 CG  CG  . LYS LYS LYS A A 50 50 . 30.881 -8.292  -7.715  1.00 9.58  1 . C ? 
ATOM   383 CD  CD  . LYS LYS LYS A A 50 50 . 31.283 -7.847  -9.138  1.00 8.66  1 . C ? 
ATOM   384 CE  CE  . LYS LYS LYS A A 50 50 . 32.628 -7.122  -9.152  1.00 18.47 1 . C ? 
ATOM   385 NZ  NZ  . LYS LYS LYS A A 50 50 . 33.763 -7.988  -8.696  1.00 15.14 1 . N ? 
ATOM   386 N   N   . THR THR THR A A 51 51 . 27.071 -10.240 -5.138  1.00 5.74  1 . N ? 
ATOM   387 CA  CA  . THR THR THR A A 51 51 . 25.723 -10.800 -5.007  1.00 4.40  1 . C ? 
ATOM   388 C   C   . THR THR THR A A 51 51 . 24.953 -10.118 -3.885  1.00 6.43  1 . C ? 
ATOM   389 O   O   . THR THR THR A A 51 51 . 25.381 -10.136 -2.720  1.00 7.87  1 . O ? 
ATOM   390 CB  CB  . THR THR THR A A 51 51 . 25.763 -12.309 -4.747  1.00 6.56  1 . C ? 
ATOM   391 OG1 OG1 . THR THR THR A A 51 51 . 26.400 -12.955 -5.851  1.00 7.88  1 . O ? 
ATOM   392 CG2 CG2 . THR THR THR A A 51 51 . 24.345 -12.844 -4.596  1.00 9.39  1 . C ? 
ATOM   393 N   N   . PHE PHE PHE A A 52 52 . 23.810 -9.545  -4.242  1.00 5.30  1 . N ? 
ATOM   394 CA  CA  . PHE PHE PHE A A 52 52 . 22.807 -9.018  -3.330  1.00 3.72  1 . C ? 
ATOM   395 C   C   . PHE PHE PHE A A 52 52 . 21.711 -10.058 -3.132  1.00 5.15  1 . C ? 
ATOM   396 O   O   . PHE PHE PHE A A 52 52 . 21.375 -10.808 -4.056  1.00 5.07  1 . O ? 
ATOM   397 CB  CB  . PHE PHE PHE A A 52 52 . 22.133 -7.762  -3.880  1.00 4.13  1 . C ? 
ATOM   398 CG  CG  . PHE PHE PHE A A 52 52 . 23.060 -6.597  -4.109  1.00 4.21  1 . C ? 
ATOM   399 CD2 CD2 . PHE PHE PHE A A 52 52 . 23.146 -5.578  -3.176  1.00 7.05  1 . C ? 
ATOM   400 CD1 CD1 . PHE PHE PHE A A 52 52 . 23.819 -6.516  -5.267  1.00 4.19  1 . C ? 
ATOM   401 CE2 CE2 . PHE PHE PHE A A 52 52 . 23.977 -4.486  -3.386  1.00 5.51  1 . C ? 
ATOM   402 CE1 CE1 . PHE PHE PHE A A 52 52 . 24.653 -5.451  -5.490  1.00 5.83  1 . C ? 
ATOM   403 CZ  CZ  . PHE PHE PHE A A 52 52 . 24.746 -4.432  -4.552  1.00 4.51  1 . C ? 
ATOM   404 N   N   . THR THR THR A A 53 53 . 21.118 -10.069 -1.934  1.00 4.16  1 . N ? 
ATOM   405 CA  CA  . THR THR THR A A 53 53 . 19.855 -10.772 -1.734  1.00 3.11  1 . C ? 
ATOM   406 C   C   . THR THR THR A A 53 53 . 18.863 -9.836  -1.058  1.00 5.63  1 . C ? 
ATOM   407 O   O   . THR THR THR A A 53 53 . 19.239 -8.947  -0.287  1.00 4.94  1 . O ? 
ATOM   408 CB  CB  . THR THR THR A A 53 53 . 20.003 -12.079 -0.897  1.00 7.78  1 . C ? 
ATOM   409 OG1 OG1 . THR THR THR A A 53 53 . 20.088 -11.760 0.494   1.00 9.02  1 . O ? 
ATOM   410 CG2 CG2 . THR THR THR A A 53 53 . 21.252 -12.883 -1.312  1.00 9.56  1 . C ? 
ATOM   411 N   N   . VAL VAL VAL A A 54 54 . 17.586 -10.021 -1.372  1.00 6.13  1 . N ? 
ATOM   412 CA  CA  . VAL VAL VAL A A 54 54 . 16.511 -9.292  -0.707  1.00 5.54  1 . C ? 
ATOM   413 C   C   . VAL VAL VAL A A 54 54 . 15.425 -10.301 -0.359  1.00 5.15  1 . C ? 
ATOM   414 O   O   . VAL VAL VAL A A 54 54 . 15.049 -11.135 -1.192  1.00 5.57  1 . O ? 
ATOM   415 CB  CB  . VAL VAL VAL A A 54 54 . 15.945 -8.139  -1.565  1.00 4.85  1 . C ? 
ATOM   416 CG1 CG1 . VAL VAL VAL A A 54 54 . 15.389 -8.654  -2.902  1.00 7.42  1 . C ? 
ATOM   417 CG2 CG2 . VAL VAL VAL A A 54 54 . 14.851 -7.400  -0.810  1.00 6.02  1 . C ? 
ATOM   418 N   N   . THR THR THR A A 55 55 . 14.964 -10.256 0.884   1.00 6.00  1 . N ? 
ATOM   419 CA  CA  . THR THR THR A A 55 55 . 14.029 -11.243 1.413   1.00 7.03  1 . C ? 
ATOM   420 C   C   . THR THR THR A A 55 55 . 12.872 -10.507 2.060   1.00 7.10  1 . C ? 
ATOM   421 O   O   . THR THR THR A A 55 55 . 13.085 -9.608  2.881   1.00 9.03  1 . O ? 
ATOM   422 CB  CB  . THR THR THR A A 55 55 . 14.701 -12.163 2.432   1.00 11.56 1 . C ? 
ATOM   423 OG1 OG1 . THR THR THR A A 55 55 . 15.800 -12.830 1.810   1.00 10.91 1 . O ? 
ATOM   424 CG2 CG2 . THR THR THR A A 55 55 . 13.704 -13.206 2.950   1.00 10.54 1 . C ? 
ATOM   425 N   N   . GLU GLU GLU A A 56 56 . 11.658 -10.860 1.653   1.00 7.51  1 . N ? 
ATOM   426 CA  CA  . GLU GLU GLU A A 56 56 . 10.462 -10.191 2.137   1.00 6.21  1 . C ? 
ATOM   427 C   C   . GLU GLU GLU A A 56 56 . 10.434 -10.201 3.643   1.00 6.23  1 . C ? 
ATOM   428 O   O   . GLU GLU GLU A A 56 56 . 10.687 -11.244 4.245   1.00 6.70  1 . O ? 
ATOM   429 CB  CB  . GLU GLU GLU A A 56 56 . 9.212  -10.877 1.596   1.00 9.23  1 . C ? 
ATOM   430 CG  CG  . GLU GLU GLU A A 56 56 . 7.924  -10.194 2.002   1.00 10.75 1 . C ? 
ATOM   431 CD  CD  . GLU GLU GLU A A 56 56 . 7.681  -8.885  1.262   1.00 17.29 1 . C ? 
ATOM   432 OE1 OE1 . GLU GLU GLU A A 56 56 . 8.216  -8.692  0.143   1.00 12.69 1 . O ? 
ATOM   433 OE2 OE2 . GLU GLU GLU A A 56 56 . 6.952  -8.037  1.816   1.00 20.28 1 . O ? 
ATOM   434 OXT OXT . GLU GLU GLU A A 56 56 . 10.151 -9.184  4.275   1.00 11.52 1 . O ? 
HETATM 435 O3  O3  . GOL GOL GOL B . 1  1  . 9.450  -22.272 -0.219  1.00 11.69 1 . O ? 
HETATM 436 HO3 HO3 . GOL GOL GOL B . 1  1  . 9.441  -23.155 0.205   1.00 14.02 1 . H ? 
HETATM 437 C3  C3  . GOL GOL GOL B . 1  1  . 8.155  -21.968 -0.701  1.00 11.74 1 . C ? 
HETATM 438 H31 H31 . GOL GOL GOL B . 1  1  . 7.795  -21.050 -0.236  1.00 14.09 1 . H ? 
HETATM 439 H32 H32 . GOL GOL GOL B . 1  1  . 7.467  -22.773 -0.442  1.00 14.09 1 . H ? 
HETATM 440 C2  C2  . GOL GOL GOL B . 1  1  . 8.201  -21.795 -2.215  1.00 6.58  1 . C ? 
HETATM 441 H2  H2  . GOL GOL GOL B . 1  1  . 8.502  -22.741 -2.666  1.00 7.89  1 . H ? 
HETATM 442 O2  O2  . GOL GOL GOL B . 1  1  . 9.110  -20.776 -2.585  1.00 11.81 1 . O ? 
HETATM 443 HO2 HO2 . GOL GOL GOL B . 1  1  . 8.837  -19.930 -2.171  1.00 14.17 1 . H ? 
HETATM 444 C1  C1  . GOL GOL GOL B . 1  1  . 6.818  -21.428 -2.730  1.00 6.12  1 . C ? 
HETATM 445 H11 H11 . GOL GOL GOL B . 1  1  . 6.411  -20.607 -2.138  1.00 7.35  1 . H ? 
HETATM 446 H12 H12 . GOL GOL GOL B . 1  1  . 6.149  -22.283 -2.629  1.00 7.35  1 . H ? 
HETATM 447 O1  O1  . GOL GOL GOL B . 1  1  . 6.898  -21.044 -4.084  1.00 8.07  1 . O ? 
HETATM 448 HO1 HO1 . GOL GOL GOL B . 1  1  . 5.996  -20.872 -4.428  1.00 9.68  1 . H ? 
HETATM 449 O   O   . HOH HOH HOH C . 1  1  . 32.234 -1.720  -6.596  1.00 16.55 1 . O ? 
HETATM 450 O   O   . HOH HOH HOH C . 2  2  . 15.751 -1.613  -12.077 1.00 10.58 1 . O ? 
HETATM 451 O   O   . HOH HOH HOH C . 3  3  . 26.400 0.817   -14.463 1.00 19.95 1 . O ? 
HETATM 452 O   O   . HOH HOH HOH C . 4  4  . 23.466 2.524   -4.138  1.00 8.56  1 . O ? 
HETATM 453 O   O   . HOH HOH HOH C . 5  5  . 24.515 -11.280 -0.216  1.00 7.00  1 . O ? 
HETATM 454 O   O   . HOH HOH HOH C . 6  6  . 12.687 -1.907  -12.203 1.00 19.18 1 . O ? 
HETATM 455 O   O   . HOH HOH HOH C . 7  7  . 6.225  -6.307  -0.349  1.00 23.30 1 . O ? 
HETATM 456 O   O   . HOH HOH HOH C . 8  8  . 12.718 -18.359 -10.497 1.00 8.59  1 . O ? 
HETATM 457 O   O   . HOH HOH HOH C . 9  9  . 17.930 -4.669  5.201   1.00 12.35 1 . O ? 
HETATM 458 O   O   . HOH HOH HOH C . 10 10 . 17.170 2.621   -6.636  1.00 12.84 1 . O ? 
HETATM 459 O   O   . HOH HOH HOH C . 11 11 . 6.226  -10.185 -6.564  1.00 10.59 1 . O ? 
HETATM 460 O   O   . HOH HOH HOH C . 12 12 . 19.847 -2.621  4.487   1.00 17.98 1 . O ? 
HETATM 461 O   O   . HOH HOH HOH C . 13 13 . 29.943 4.951   -6.458  1.00 12.97 1 . O ? 
HETATM 462 O   O   . HOH HOH HOH C . 14 14 . 13.339 -3.585  0.529   1.00 8.64  1 . O ? 
HETATM 463 O   O   . HOH HOH HOH C . 15 15 . 30.422 1.113   -5.223  1.00 8.56  1 . O ? 
HETATM 464 O   O   . HOH HOH HOH C . 16 16 . 18.323 -6.693  -13.001 1.00 15.69 1 . O ? 
HETATM 465 O   O   . HOH HOH HOH C . 17 17 . 6.933  -11.373 -3.959  1.00 12.20 1 . O ? 
HETATM 466 O   O   . HOH HOH HOH C . 18 18 . 18.146 -8.949  9.983   1.00 18.40 1 . O ? 
HETATM 467 O   O   . HOH HOH HOH C . 19 19 . 11.819 -3.227  -1.812  1.00 13.65 1 . O ? 
HETATM 468 O   O   . HOH HOH HOH C . 20 20 . 15.638 -15.665 1.531   1.00 12.40 1 . O ? 
HETATM 469 O   O   . HOH HOH HOH C . 21 21 . 16.723 -13.673 -1.111  1.00 10.94 1 . O ? 
HETATM 470 O   O   . HOH HOH HOH C . 22 22 . 21.422 -4.811  5.395   1.00 14.14 1 . O ? 
HETATM 471 O   O   . HOH HOH HOH C . 23 23 . 32.989 3.480   -7.183  1.00 14.94 1 . O ? 
HETATM 472 O   O   . HOH HOH HOH C . 24 24 . 27.804 -11.591 -9.670  1.00 16.05 1 . O ? 
HETATM 473 O   O   . HOH HOH HOH C . 25 25 . 32.607 -12.484 1.494   1.00 22.35 1 . O ? 
HETATM 474 O   O   . HOH HOH HOH C . 26 26 . 31.067 -10.682 -11.342 1.00 22.13 1 . O ? 
HETATM 475 O   O   . HOH HOH HOH C . 27 27 . 15.542 -17.226 -5.057  1.00 25.06 1 . O ? 
HETATM 476 O   O   . HOH HOH HOH C . 28 28 . 5.737  -13.792 -3.202  1.00 7.78  1 . O ? 
HETATM 477 O   O   . HOH HOH HOH C . 29 29 . 31.504 -15.207 -0.399  1.00 20.80 1 . O ? 
HETATM 478 O   O   . HOH HOH HOH C . 30 30 . 6.660  -1.942  -4.301  1.00 16.70 1 . O ? 
HETATM 479 O   O   . HOH HOH HOH C . 31 31 . 22.506 -8.684  -16.897 1.00 17.62 1 . O ? 
HETATM 480 O   O   . HOH HOH HOH C . 32 32 . 23.453 -1.991  -14.778 1.00 17.09 1 . O ? 
HETATM 481 O   O   . HOH HOH HOH C . 33 33 . 15.605 -16.691 4.033   1.00 14.17 1 . O ? 
HETATM 482 O   O   . HOH HOH HOH C . 34 34 . 14.059 -1.879  -2.802  1.00 8.31  1 . O ? 
HETATM 483 O   O   . HOH HOH HOH C . 35 35 . 4.359  -14.805 -0.206  1.00 11.24 1 . O ? 
HETATM 484 O   O   . HOH HOH HOH C . 36 36 . 4.203  -7.908  -3.009  1.00 24.36 1 . O ? 
HETATM 485 O   O   . HOH HOH HOH C . 37 37 . 15.850 4.554   -8.318  1.00 25.03 1 . O ? 
HETATM 486 O   O   . HOH HOH HOH C . 38 38 . 19.826 -14.394 1.996   1.00 28.14 1 . O ? 
HETATM 487 O   O   . HOH HOH HOH C . 39 39 . 23.136 -4.832  -17.651 1.00 14.95 1 . O ? 
HETATM 488 O   O   . HOH HOH HOH C . 40 40 . 18.353 3.370   -4.160  1.00 27.17 1 . O ? 
HETATM 489 O   O   . HOH HOH HOH C . 41 41 . 17.382 -16.183 -0.676  1.00 16.11 1 . O ? 
HETATM 490 O   O   . HOH HOH HOH C . 42 42 . 22.656 -1.469  -17.406 1.00 28.14 1 . O ? 
HETATM 491 O   O   . HOH HOH HOH C . 43 43 . 10.951 -9.066  -13.980 1.00 23.98 1 . O ? 
HETATM 492 O   O   . HOH HOH HOH C . 44 44 . 19.751 -16.538 0.243   1.00 27.82 1 . O ? 
HETATM 493 O   O   . HOH HOH HOH C . 45 45 . 14.026 -21.349 -14.018 1.00 18.53 1 . O ? 
HETATM 494 O   O   . HOH HOH HOH C . 46 46 . 17.994 -11.153 2.113   1.00 5.85  1 . O ? 
HETATM 495 O   O   . HOH HOH HOH C . 47 47 . 20.582 2.342   -3.496  1.00 21.55 1 . O ? 
HETATM 496 O   O   . HOH HOH HOH C . 48 48 . 16.258 -17.466 -1.777  1.00 28.17 1 . O ? 
HETATM 497 O   O   . HOH HOH HOH C . 49 49 . 4.049  -9.370  -5.370  1.00 17.30 1 . O ? 
HETATM 498 O   O   . HOH HOH HOH C . 50 50 . 4.741  -6.758  -9.211  1.00 31.51 1 . O ? 
HETATM 499 O   O   . HOH HOH HOH C . 51 51 . 15.474 -20.080 -0.990  1.00 27.73 1 . O ? 
HETATM 500 O   O   . HOH HOH HOH C . 52 52 . 24.070 6.160   -11.753 1.00 30.53 1 . O ? 
HETATM 501 O   O   . HOH HOH HOH C . 53 53 . 25.358 6.700   -5.932  1.00 23.74 1 . O ? 
HETATM 502 O   O   . HOH HOH HOH C . 54 54 . 16.333 -2.807  -14.459 1.00 21.39 1 . O ? 
HETATM 503 O   O   . HOH HOH HOH C . 55 55 . 16.036 0.764   -12.885 1.00 20.69 1 . O ? 
HETATM 504 O   O   . HOH HOH HOH C . 56 56 . 19.758 2.547   -14.051 1.00 18.78 1 . O ? 
HETATM 505 O   O   . HOH HOH HOH C . 57 57 . 18.345 2.173   -11.416 1.00 17.19 1 . O ? 
HETATM 506 O   O   . HOH HOH HOH C . 58 58 . 21.941 -2.676  -18.494 1.00 27.49 1 . O ? 
HETATM 507 O   O   . HOH HOH HOH C . 59 59 . 6.691  -8.659  -14.830 1.00 23.98 1 . O ? 
HETATM 508 O   O   . HOH HOH HOH C . 60 60 . 23.649 4.734   3.486   1.00 19.65 1 . O ? 
HETATM 509 O   O   . HOH HOH HOH C . 61 61 . 15.225 7.113   -1.553  1.00 22.58 1 . O ? 
HETATM 510 O   O   . HOH HOH HOH C . 62 62 . 12.419 10.719  1.186   1.00 21.13 1 . O ? 
HETATM 511 O   O   . HOH HOH HOH C . 63 63 . 17.773 1.331   -15.439 1.00 27.33 1 . O ? 
# 
_atom_sites.entry_id                    UNNAMED 
_atom_sites.fract_transf_matrix[1][1]   0.021887 
_atom_sites.fract_transf_matrix[1][2]   0.012636 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.025273 
_atom_sites.fract_transf_matrix[2][3]   0.000000 
_atom_sites.fract_transf_matrix[3][1]   0.000000 
_atom_sites.fract_transf_matrix[3][2]   0.000000 
_atom_sites.fract_transf_matrix[3][3]   0.021004 
_atom_sites.fract_transf_vector[1]      0.000000 
_atom_sites.fract_transf_vector[2]      0.000000 
_atom_sites.fract_transf_vector[3]      0.000000 
# 
_cell.length_a      45.690 
_cell.length_b      45.690 
_cell.length_c      47.611 
_cell.angle_alpha   90.000 
_cell.angle_beta    90.000 
_cell.angle_gamma   120.000 
_cell.entry_id      UNNAMED 
# 
_data_extraction.extraction_date   'Thu Nov  7 06:29:30 2019' 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   UNNAMED 
WWPDB UNNAMED 
# 
_database_PDB_remark.id     1 
_database_PDB_remark.text   
;
REMARK Date 2019-11-07 Time 22:19:58 IST +0530 (1573145398.46 s)
REMARK PHENIX refinement
REMARK 
REMARK ****************** INPUT FILES AND LABELS ******************************
REMARK Reflections:
REMARK   file name      : /backup/Puja/JC/JC2/GB1_VT/Refine_26/VTXDS_ASCII_scaled2.mtz
REMARK   labels         : ['IMEAN_XDSdataset,SIGIMEAN_XDSdataset']
REMARK R-free flags:
REMARK   file name      : /backup/Puja/JC/JC2/GB1_VT/Refine_26/VTXDS_ASCII_scaled2.mtz
REMARK   label          : FreeR_flag
REMARK   test_flag_value: 0
REMARK Model file name(s): 
REMARK   /backup/Puja/JC/JC2/GB1_VT/Refine_26/Refine_8/Refine_26_refine_8.pdb
REMARK 
REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS *******************
REMARK Start: r_work = 0.1668 r_free = 0.1884 bonds = 0.007 angles = 0.787
REMARK Final: r_work = 0.1662 r_free = 0.1865 bonds = 0.007 angles = 0.792
REMARK ************************************************************************
REMARK 
REMARK ****************** REFINEMENT STATISTICS STEP BY STEP ******************
REMARK leading digit, like 1_, means number of macro-cycle                     
REMARK 0    : statistics at the very beginning when nothing is done yet        
REMARK 1_bss: bulk solvent correction and/or (anisotropic) scaling             
REMARK 1_xyz: refinement of coordinates                                        
REMARK 1_adp: refinement of ADPs (Atomic Displacement Parameters)              
REMARK 1_occ: refinement of occupancies                                        
REMARK ------------------------------------------------------------------------
REMARK  stage       r-work r-free bonds angles b_min b_max b_ave n_water shift
REMARK       0    : 0.2431 0.1998 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK       1_bss: 0.1668 0.1884 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK 1_settarget: 0.1668 0.1884 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK       1_nqh: 0.1668 0.1884 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK    1_weight: 0.1668 0.1884 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK    1_checkH: 0.1668 0.1884 0.007  0.79   2.7  44.8  10.7  63      0.000
REMARK    1_xyzrec: 0.1675 0.1893 0.004  0.62   2.7  44.8  10.7  63      0.049
REMARK    1_checkH: 0.1675 0.1893 0.004  0.62   2.7  44.8  10.7  63      0.049
REMARK   1_regHxyz: 0.1675 0.1893 0.004  0.62   2.7  44.8  10.7  63      0.049
REMARK       1_adp: 0.1708 0.1918 0.004  0.62   4.4  42.9  11.1  63      0.049
REMARK   1_regHadp: 0.1708 0.1918 0.004  0.62   4.4  42.9  11.1  63      0.049
REMARK       2_bss: 0.1701 0.1902 0.004  0.62   4.1  42.6  10.8  63      0.049
REMARK 2_settarget: 0.1701 0.1902 0.004  0.62   4.1  42.6  10.8  63      0.049
REMARK 2_updatecdl: 0.1701 0.1902 0.004  0.63   4.1  42.6  10.8  63      0.049
REMARK       2_nqh: 0.1701 0.1902 0.004  0.63   4.1  42.6  10.8  63      0.049
REMARK    2_weight: 0.1701 0.1902 0.004  0.63   4.1  42.6  10.8  63      0.049
REMARK    2_checkH: 0.1701 0.1902 0.004  0.63   4.1  42.6  10.8  63      0.049
REMARK    2_xyzrec: 0.1689 0.1866 0.006  0.76   4.1  42.6  10.8  63      0.025
REMARK    2_checkH: 0.1689 0.1866 0.006  0.76   4.1  42.6  10.8  63      0.025
REMARK   2_regHxyz: 0.1689 0.1866 0.006  0.76   4.1  42.6  10.8  63      0.025
REMARK       2_adp: 0.1658 0.1859 0.006  0.76   3.2  45.1  11.1  63      0.025
REMARK   2_regHadp: 0.1658 0.1859 0.006  0.76   3.2  45.1  11.1  63      0.025
REMARK       3_bss: 0.1659 0.1854 0.006  0.76   3.2  45.1  11.2  63      0.025
REMARK 3_settarget: 0.1659 0.1854 0.006  0.76   3.2  45.1  11.2  63      0.025
REMARK 3_updatecdl: 0.1659 0.1854 0.006  0.75   3.2  45.1  11.2  63      0.025
REMARK       3_nqh: 0.1659 0.1854 0.006  0.75   3.2  45.1  11.2  63      0.025
REMARK    3_weight: 0.1659 0.1854 0.006  0.75   3.2  45.1  11.2  63      0.025
REMARK    3_checkH: 0.1659 0.1854 0.006  0.75   3.2  45.1  11.2  63      0.025
REMARK    3_xyzrec: 0.1661 0.1859 0.007  0.79   3.2  45.1  11.2  63      0.018
REMARK    3_checkH: 0.1661 0.1859 0.007  0.79   3.2  45.1  11.2  63      0.018
REMARK   3_regHxyz: 0.1661 0.1860 0.007  0.79   3.2  45.1  11.2  63      0.018
REMARK       3_adp: 0.1662 0.1864 0.007  0.79   3.1  45.4  11.3  63      0.018
REMARK   3_regHadp: 0.1662 0.1864 0.007  0.79   3.1  45.4  11.3  63      0.018
REMARK         end: 0.1662 0.1865 0.007  0.79   3.1  45.4  11.3  63      0.018
REMARK ------------------------------------------------------------------------
REMARK MODEL CONTENT.
REMARK  ELEMENT        ATOM RECORD COUNT   OCCUPANCY SUM
REMARK        H                        8            8.00
REMARK        C                      274          274.00
REMARK        O                      163          163.00
REMARK        N                       66           66.00
REMARK    TOTAL                      511          511.00
REMARK -----------------------------------------------------------------------
REMARK r_free_flags.md5.hexdigest 9fe56e5977d56e2a33b65f860a0db85d
REMARK 
REMARK IF THIS FILE IS FOR PDB DEPOSITION: REMOVE ALL FROM THIS LINE UP.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : PHENIX (1.10.1_2155: ???)
REMARK   3   AUTHORS     : Adams,Afonine,Bunkoczi,Burnley,Chen,Dar,Davis,
REMARK   3               : Draizen,Echols,Gildea,Gros,Grosse-Kunstleve,Headd,
REMARK   3               : Hintze,Hung,Ioerger,McCoy,McKee,Moriarty,Oeffner,
REMARK   3               : Read,Richardson,Richardson,Sacchettini,Sauter,
REMARK   3               : Sobolev,Storoni,Terwilliger,Williams,Zwart
REMARK   3
REMARK   3  REFINEMENT TARGET : ML
REMARK   3  
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.842   
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.398  
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.35  
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.66 
REMARK   3   NUMBER OF REFLECTIONS             : 5224      
REMARK   3   NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5224      
REMARK   3  
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1674
REMARK   3   R VALUE            (WORKING SET) : 0.1662
REMARK   3   FREE R VALUE                     : 0.1865
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.55  
REMARK   3   FREE R VALUE TEST SET COUNT      : 290       
REMARK   3  
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE  CCWORK CCFREE
REMARK   3     1 20.3997 -  2.3198    1.00     2541   130  0.1710 0.1661   0.944  0.946
REMARK   3     2  2.3198 -  1.8417    0.99     2393   160  0.1572 0.2134   0.937  0.880
REMARK   3  
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL
REMARK   3   SOLVENT RADIUS     : 1.11    
REMARK   3   SHRINKAGE RADIUS   : 0.90    
REMARK   3   GRID STEP FACTOR   : 4.00    
REMARK   3  
REMARK   3  ERROR ESTIMATES.
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.16    
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 13.14   
REMARK   3  
REMARK   3  STRUCTURE FACTORS CALCULATION ALGORITHM : FFT
REMARK   3  
REMARK   3  RESTRAINTS LIBRARY
REMARK   3    GEOSTD + MON.LIB. + CDL v1.2
REMARK   3  
REMARK   3  DEVIATIONS FROM IDEAL VALUES.
REMARK   3                 RMSD     MAX  COUNT
REMARK   3   BOND      :  0.007   0.035    445
REMARK   3   ANGLE     :  0.792   5.341    605
REMARK   3   CHIRALITY :  0.054   0.237     72
REMARK   3   PLANARITY :  0.004   0.010     77
REMARK   3   DIHEDRAL  :  9.764  57.164    255
REMARK   3   MIN NONBONDED DISTANCE : 1.703 
REMARK   3  
REMARK   3  MOLPROBITY STATISTICS.
REMARK   3   ALL-ATOM CLASHSCORE : 1.17
REMARK   3   RAMACHANDRAN PLOT:
REMARK   3     OUTLIERS : 1.85  %
REMARK   3     ALLOWED  : 0.00  %
REMARK   3     FAVORED  : 98.15 %
REMARK   3   ROTAMER OUTLIERS : 0.00 %
REMARK   3   CBETA DEVIATIONS : 1
REMARK   3  
REMARK   3  ATOMIC DISPLACEMENT PARAMETERS.
REMARK   3   WILSON B : 10.74
REMARK   3   RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.31
REMARK   3   ATOMS          NUMBER OF ATOMS
REMARK   3                    ISO.  ANISO. 
REMARK   3    ALL         :    511       0
REMARK   3    ALL (NO H)  :    503       0
REMARK   3    SOLVENT     :     63       0
REMARK   3    NON-SOLVENT :    440       0
REMARK   3    HYDROGENS   :      8       0
REMARK   3
;
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    ? 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.pdbx_diffrn_protocol             ? 
_diffrn_radiation.pdbx_scattering_type             ? 
# 
_entity_poly.entity_id                  1 
_entity_poly.pdbx_seq_one_letter_code   
'DTYKLILNG(dV)TLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE' 
_entity_poly.pdbx_strand_id             A 
_entity_poly.type                       'polypeptide(L)' 
_entity_poly.pdbx_target_identifier     ? 
# 
_entry.id   UNNAMED 
# 
_exptl.crystals_number   1 
_exptl.entry_id          UNNAMED 
_exptl.method            'X-RAY DIFFRACTION' 
# 
_exptl_crystal.id                    1 
_exptl_crystal.pdbx_mosaicity        0.240 
_exptl_crystal.pdbx_mosaicity_esd    ? 
_exptl_crystal.density_Matthews      ? 
_exptl_crystal.density_diffrn        ? 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_meas_temp     ? 
_exptl_crystal.density_percent_sol   ? 
_exptl_crystal.size_max              ? 
_exptl_crystal.size_mid              ? 
_exptl_crystal.size_min              ? 
_exptl_crystal.size_rad              ? 
# 
_pdbx_crystal_alignment.crystal_id                         1 
_pdbx_crystal_alignment.oscillation_range                  ? 
_pdbx_crystal_alignment.oscillation_start                  ? 
_pdbx_crystal_alignment.oscillation_end                    ? 
_pdbx_crystal_alignment.xbeam                              ? 
_pdbx_crystal_alignment.xbeam_esd                          ? 
_pdbx_crystal_alignment.ybeam                              ? 
_pdbx_crystal_alignment.ybeam_esd                          ? 
_pdbx_crystal_alignment.crysx_spindle                      ? 
_pdbx_crystal_alignment.crysx_spindle_esd                  ? 
_pdbx_crystal_alignment.crysy_vertical                     ? 
_pdbx_crystal_alignment.crysy_vertical_esd                 ? 
_pdbx_crystal_alignment.crysz_beam                         ? 
_pdbx_crystal_alignment.crysz_beam_esd                     ? 
_pdbx_crystal_alignment.crystal_to_detector_distance       ? 
_pdbx_crystal_alignment.crystal_to_detector_distance_esd   ? 
_pdbx_crystal_alignment.crossfire_y                        ? 
_pdbx_crystal_alignment.crossfire_y_esd                    ? 
_pdbx_crystal_alignment.crossfire_x                        ? 
_pdbx_crystal_alignment.crossfire_x_esd                    ? 
_pdbx_crystal_alignment.crossfire_xy                       ? 
_pdbx_crystal_alignment.crossfire_xy_esd                   ? 
# 
_refine.entry_id                                 UNNAMED 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_d_res_high                            1.8420 
_refine.ls_d_res_low                             20.3980 
_refine.pdbx_ls_sigma_F                          1.350 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.ls_percent_reflns_obs                    99.6600 
_refine.ls_number_reflns_obs                     5224 
_refine.ls_number_reflns_all                     ? 
_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
_refine.ls_matrix_type                           ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.details                                  ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1674 
_refine.ls_R_factor_R_work                       0.1662 
_refine.ls_wR_factor_R_work                      ? 
_refine.ls_R_factor_R_free                       0.1865 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_percent_reflns_R_free                 5.5500 
_refine.ls_number_reflns_R_free                  290 
_refine.ls_number_reflns_R_work                  4934 
_refine.ls_R_factor_R_free_error                 ? 
_refine.B_iso_mean                               11.2493 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.overall_SU_R_free                        ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.overall_SU_ML                            0.1600 
_refine.overall_SU_B                             ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.pdbx_solvent_vdw_probe_radii             1.1100 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.ls_number_parameters                     ? 
_refine.ls_number_restraints                     ? 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_method_to_determine_struct          ? 
_refine.pdbx_stereochemistry_target_values       ML 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.B_iso_max                                45.410 
_refine.B_iso_min                                3.110 
_refine.pdbx_overall_phase_error                 13.1400 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
# 
_refine_hist.cycle_id                     final 
_refine_hist.pdbx_refine_id               'X-RAY DIFFRACTION' 
_refine_hist.d_res_high                   1.84 
_refine_hist.d_res_low                    20.40 
_refine_hist.pdbx_number_atoms_ligand     14 
_refine_hist.number_atoms_solvent         63 
_refine_hist.number_atoms_total           511 
_refine_hist.pdbx_number_residues_total   56 
_refine_hist.pdbx_B_iso_mean_ligand       10.33 
_refine_hist.pdbx_B_iso_mean_solvent      18.26 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.type 
_refine_ls_restr.number 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' f_bond_d           445 0.007 ? ? ? 
'X-RAY DIFFRACTION' f_angle_d          605 0.792 ? ? ? 
'X-RAY DIFFRACTION' f_chiral_restr     72  0.054 ? ? ? 
'X-RAY DIFFRACTION' f_plane_restr      77  0.004 ? ? ? 
'X-RAY DIFFRACTION' f_dihedral_angle_d 255 9.764 ? ? ? 
# 
loop_
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.R_factor_R_free 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.pdbx_refine_id 
1.8417 2.3198  2 99.0000  2393 ? 0.1572 0.2134 ? 160 0.0000 2553 ? 'X-RAY DIFFRACTION' 
2.3198 20.3997 2 100.0000 2541 ? 0.1710 0.1661 ? 130 0.0000 2671 ? 'X-RAY DIFFRACTION' 
# 
_reflns.entry_id                     UNNAMED 
_reflns.pdbx_diffrn_id               1 
_reflns.pdbx_ordinal                 1 
_reflns.observed_criterion_sigma_I   ? 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             47.610 
_reflns.d_resolution_high            1.840 
_reflns.number_obs                   5245 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         99.700 
_reflns.pdbx_Rmerge_I_obs            0.025 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        58.300 
_reflns.B_iso_Wilson_estimate        10.740 
_reflns.pdbx_redundancy              6.900 
_reflns.pdbx_Rrim_I_all              0.027 
_reflns.pdbx_Rpim_I_all              0.010 
_reflns.pdbx_CC_half                 1.000 
_reflns.pdbx_netI_over_av_sigmaI     ? 
_reflns.pdbx_number_measured_all     36249 
_reflns.pdbx_scaling_rejects         ? 
_reflns.pdbx_chi_squared             ? 
_reflns.Rmerge_F_all                 ? 
_reflns.Rmerge_F_obs                 ? 
_reflns.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.observed_criterion_I_max     ? 
_reflns.observed_criterion_I_min     ? 
_reflns.pdbx_d_res_high_opt          ? 
_reflns.pdbx_d_res_low_opt           ? 
_reflns.details                      ? 
# 
loop_
_reflns_shell.pdbx_diffrn_id 
_reflns_shell.pdbx_ordinal 
_reflns_shell.d_res_high 
_reflns_shell.d_res_low 
_reflns_shell.number_measured_obs 
_reflns_shell.number_measured_all 
_reflns_shell.number_unique_obs 
_reflns_shell.pdbx_rejects 
_reflns_shell.Rmerge_I_obs 
_reflns_shell.meanI_over_sigI_obs 
_reflns_shell.pdbx_Rsym_value 
_reflns_shell.pdbx_chi_squared 
_reflns_shell.pdbx_redundancy 
_reflns_shell.percent_possible_obs 
_reflns_shell.pdbx_netI_over_sigmaI_obs 
_reflns_shell.number_possible 
_reflns_shell.number_unique_all 
_reflns_shell.Rmerge_F_all 
_reflns_shell.Rmerge_F_obs 
_reflns_shell.Rmerge_I_all 
_reflns_shell.meanI_over_sigI_all 
_reflns_shell.percent_possible_all 
_reflns_shell.pdbx_Rrim_I_all 
_reflns_shell.pdbx_Rpim_I_all 
_reflns_shell.pdbx_CC_half 
_reflns_shell.pdbx_number_anomalous 
1 1 1.840 1.880  ? 1496 313 ? 0.042 ? ? ? 4.800 ? 25.900 ? ? ? ? ? ? 95.800 0.047 0.021 0.998 ? 
1 2 9.020 47.610 ? 314  61  ? 0.017 ? ? ? 5.100 ? 65.800 ? ? ? ? ? ? 97.200 0.018 0.007 1.000 ? 
# 
loop_
_software.pdbx_ordinal 
_software.name 
_software.version 
_software.date 
_software.type 
_software.contact_author 
_software.contact_author_email 
_software.classification 
_software.location 
_software.language 
1 HKL-2000    ?           ?              package 'Zbyszek Otwinowski' hkl@hkl-xray.com         
'data reduction'  http://www.hkl-xray.com/                            ?   
2 Aimless     0.5.21      10/12/15       program 'Phil Evans'         ?                        
'data scaling'    http://www.mrc-lmb.cam.ac.uk/harry/pre/aimless.html ?   
3 PHENIX      1.10.1_2155 ?              package 'Paul D. Adams'      PDAdams@lbl.gov          
refinement        http://www.phenix-online.org/                       C++ 
4 PDB_EXTRACT 3.25        'Apr. 1, 2019' package PDB                  deposit@deposit.rcsb.org 
'data extraction' http://sw-tools.pdb.org/apps/PDB_EXTRACT/           C++ 
# 
_symmetry.space_group_name_H-M   'P 32 2 1' 
_symmetry.entry_id               UNNAMED 
_symmetry.Int_Tables_number      154 
# 
