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  . -10.813 8.816  -6.377  1.00 37.59 1 . N ? 
ATOM   2   CA  CA  . ASP ASP ASP A A 1  1  . -12.137 8.353  -5.993  1.00 37.32 1 . C ? 
ATOM   3   C   C   . ASP ASP ASP A A 1  1  . -13.148 9.505  -6.025  1.00 32.63 1 . C ? 
ATOM   4   O   O   . ASP ASP ASP A A 1  1  . -12.778 10.663 -6.225  1.00 31.25 1 . O ? 
ATOM   5   CB  CB  . ASP ASP ASP A A 1  1  . -12.093 7.714  -4.604  1.00 39.22 1 . C ? 
ATOM   6   CG  CG  . ASP ASP ASP A A 1  1  . -11.127 6.540  -4.530  1.00 41.18 1 . C ? 
ATOM   7   OD1 OD1 . ASP ASP ASP A A 1  1  . -10.909 5.880  -5.567  1.00 46.31 1 . O ? 
ATOM   8   OD2 OD2 . ASP ASP ASP A A 1  1  . -10.588 6.273  -3.435  1.00 45.91 1 . O ? 
ATOM   9   N   N   . THR THR THR A A 2  2  . -14.427 9.179  -5.852  1.00 29.71 1 . N ? 
ATOM   10  CA  CA  . THR THR THR A A 2  2  . -15.471 10.187 -5.715  1.00 25.18 1 . C ? 
ATOM   11  C   C   . THR THR THR A A 2  2  . -15.810 10.362 -4.240  1.00 16.90 1 . C ? 
ATOM   12  O   O   . THR THR THR A A 2  2  . -16.143 9.389  -3.553  1.00 23.89 1 . O ? 
ATOM   13  CB  CB  . THR THR THR A A 2  2  . -16.741 9.818  -6.482  1.00 27.36 1 . C ? 
ATOM   14  OG1 OG1 . THR THR THR A A 2  2  . -16.420 9.573  -7.859  1.00 29.73 1 . O ? 
ATOM   15  CG2 CG2 . THR THR THR A A 2  2  . -17.748 10.985 -6.409  1.00 22.69 1 . C ? 
ATOM   16  N   N   . TYR TYR TYR A A 3  3  . -15.755 11.605 -3.778  1.00 17.75 1 . N ? 
ATOM   17  CA  CA  . TYR TYR TYR A A 3  3  . -16.134 11.987 -2.423  1.00 16.91 1 . C ? 
ATOM   18  CB  CB  . TYR TYR TYR A A 3  3  . -15.060 12.872 -1.787  1.00 13.64 1 . C ? 
ATOM   19  CG  CG  . TYR TYR TYR A A 3  3  . -13.757 12.139 -1.629  1.00 17.81 1 . C ? 
ATOM   20  CD2 CD2 . TYR TYR TYR A A 3  3  . -13.412 11.537 -0.425  1.00 13.01 1 . C ? 
ATOM   21  CE2 CE2 . TYR TYR TYR A A 3  3  . -12.214 10.843 -0.302  1.00 16.73 1 . C ? 
ATOM   22  CZ  CZ  . TYR TYR TYR A A 3  3  . -11.372 10.758 -1.405  1.00 21.15 1 . C ? 
ATOM   23  OH  OH  . TYR TYR TYR A A 3  3  . -10.173 10.082 -1.346  1.00 23.46 1 . O ? 
ATOM   24  CE1 CE1 . TYR TYR TYR A A 3  3  . -11.712 11.348 -2.604  1.00 21.56 1 . C ? 
ATOM   25  CD1 CD1 . TYR TYR TYR A A 3  3  . -12.890 12.020 -2.712  1.00 19.75 1 . C ? 
ATOM   26  C   C   . TYR TYR TYR A A 3  3  . -17.452 12.742 -2.478  1.00 16.19 1 . C ? 
ATOM   27  O   O   . TYR TYR TYR A A 3  3  . -17.748 13.408 -3.466  1.00 16.17 1 . O ? 
ATOM   28  N   N   . LYS LYS LYS A A 4  4  . -18.251 12.630 -1.421  1.00 15.98 1 . N ? 
ATOM   29  CA  CA  . LYS LYS LYS A A 4  4  . -19.556 13.275 -1.349  1.00 15.65 1 . C ? 
ATOM   30  CB  CB  . LYS LYS LYS A A 4  4  . -20.684 12.227 -1.185  1.00 17.79 1 . C ? 
ATOM   31  CG  CG  . LYS LYS LYS A A 4  4  . -22.091 12.804 -1.161  1.00 19.01 1 . C ? 
ATOM   32  CD  CD  . LYS LYS LYS A A 4  4  . -23.154 11.692 -1.160  1.00 20.17 1 . C ? 
ATOM   33  CE  CE  . LYS LYS LYS A A 4  4  . -23.032 10.777 0.046   1.00 30.00 1 . C ? 
ATOM   34  NZ  NZ  . LYS LYS LYS A A 4  4  . -24.162 9.793  0.126   1.00 33.67 1 . N ? 
ATOM   35  C   C   . LYS LYS LYS A A 4  4  . -19.563 14.240 -0.173  1.00 14.68 1 . C ? 
ATOM   36  O   O   . LYS LYS LYS A A 4  4  . -18.919 13.982 0.847   1.00 12.88 1 . O ? 
ATOM   37  N   N   . LEU LEU LEU A A 5  5  . -20.269 15.359 -0.321  1.00 13.24 1 . N ? 
ATOM   38  CA  CA  . LEU LEU LEU A A 5  5  . -20.522 16.288 0.775   1.00 12.59 1 . C ? 
ATOM   39  CB  CB  . LEU LEU LEU A A 5  5  . -19.920 17.674 0.520   1.00 13.38 1 . C ? 
ATOM   40  CG  CG  . LEU LEU LEU A A 5  5  . -20.216 18.716 1.611   1.00 13.54 1 . C ? 
ATOM   41  CD1 CD1 . LEU LEU LEU A A 5  5  . -19.519 18.410 2.958   1.00 12.37 1 . C ? 
ATOM   42  CD2 CD2 . LEU LEU LEU A A 5  5  . -19.863 20.120 1.129   1.00 17.83 1 . C ? 
ATOM   43  C   C   . LEU LEU LEU A A 5  5  . -22.020 16.444 0.968   1.00 12.30 1 . C ? 
ATOM   44  O   O   . LEU LEU LEU A A 5  5  . -22.742 16.714 0.008   1.00 14.33 1 . O ? 
ATOM   45  N   N   . ILE ILE ILE A A 6  6  . -22.473 16.264 2.202   1.00 12.07 1 . N ? 
ATOM   46  CA  CA  . ILE ILE ILE A A 6  6  . -23.831 16.603 2.605   1.00 13.84 1 . C ? 
ATOM   47  CB  CB  . ILE ILE ILE A A 6  6  . -24.482 15.485 3.423   1.00 16.75 1 . C ? 
ATOM   48  CG1 CG1 . ILE ILE ILE A A 6  6  . -24.512 14.204 2.598   1.00 19.09 1 . C ? 
ATOM   49  CD1 CD1 . ILE ILE ILE A A 6  6  . -24.964 13.001 3.346   1.00 23.22 1 . C ? 
ATOM   50  CG2 CG2 . ILE ILE ILE A A 6  6  . -25.904 15.899 3.835   1.00 17.53 1 . C ? 
ATOM   51  C   C   . ILE ILE ILE A A 6  6  . -23.742 17.893 3.398   1.00 14.17 1 . C ? 
ATOM   52  O   O   . ILE ILE ILE A A 6  6  . -23.139 17.932 4.478   1.00 15.54 1 . O ? 
ATOM   53  N   N   . LEU LEU LEU A A 7  7  . -24.331 18.953 2.857   1.00 14.44 1 . N ? 
ATOM   54  CA  CA  . LEU LEU LEU A A 7  7  . -24.321 20.257 3.503   1.00 15.87 1 . C ? 
ATOM   55  CB  CB  . LEU LEU LEU A A 7  7  . -24.009 21.357 2.480   1.00 14.74 1 . C ? 
ATOM   56  CG  CG  . LEU LEU LEU A A 7  7  . -23.851 22.787 3.000   1.00 22.62 1 . C ? 
ATOM   57  CD2 CD2 . LEU LEU LEU A A 7  7  . -25.208 23.482 3.042   1.00 24.01 1 . C ? 
ATOM   58  CD1 CD1 . LEU LEU LEU A A 7  7  . -22.872 23.565 2.126   1.00 25.39 1 . C ? 
ATOM   59  C   C   . LEU LEU LEU A A 7  7  . -25.675 20.480 4.161   1.00 14.91 1 . C ? 
ATOM   60  O   O   . LEU LEU LEU A A 7  7  . -26.714 20.304 3.521   1.00 16.32 1 . O ? 
ATOM   61  N   N   . ASN ASN ASN A A 8  8  . -25.667 20.862 5.440   1.00 16.10 1 . N ? 
ATOM   62  CA  CA  . ASN ASN ASN A A 8  8  . -26.907 21.166 6.152   1.00 16.42 1 . C ? 
ATOM   63  CB  CB  . ASN ASN ASN A A 8  8  . -27.163 20.184 7.280   1.00 16.67 1 . C ? 
ATOM   64  CG  CG  . ASN ASN ASN A A 8  8  . -28.509 20.411 7.939   1.00 21.54 1 . C ? 
ATOM   65  OD1 OD1 . ASN ASN ASN A A 8  8  . -29.295 21.260 7.493   1.00 16.23 1 . O ? 
ATOM   66  ND2 ND2 . ASN ASN ASN A A 8  8  . -28.779 19.670 9.008   1.00 16.88 1 . N ? 
ATOM   67  C   C   . ASN ASN ASN A A 8  8  . -26.827 22.595 6.676   1.00 15.29 1 . C ? 
ATOM   68  O   O   . ASN ASN ASN A A 8  8  . -26.178 22.858 7.692   1.00 15.41 1 . O ? 
ATOM   69  N   N   . GLY GLY GLY A A 9  9  . -27.492 23.511 5.988   1.00 15.11 1 . N ? 
ATOM   70  CA  CA  . GLY GLY GLY A A 9  9  . -27.485 24.901 6.403   1.00 17.00 1 . C ? 
ATOM   71  C   C   . GLY GLY GLY A A 9  9  . -28.731 25.289 7.179   1.00 17.97 1 . C ? 
ATOM   72  O   O   . GLY GLY GLY A A 9  9  . -28.921 26.453 7.532   1.00 21.39 1 . O ? 
HETATM 73  N   N   . DVA DVA DVA A A 10 10 . -29.570 24.299 7.461   1.00 14.28 1 . N ? 
HETATM 74  CA  CA  . DVA DVA DVA A A 10 10 . -30.838 24.511 8.151   1.00 13.20 1 . C ? 
HETATM 75  CB  CB  . DVA DVA DVA A A 10 10 . -30.980 23.552 9.368   1.00 16.68 1 . C ? 
HETATM 76  CG2 CG2 . DVA DVA DVA A A 10 10 . -32.348 23.710 10.060  1.00 15.01 1 . C ? 
HETATM 77  CG1 CG1 . DVA DVA DVA A A 10 10 . -29.852 23.784 10.369  1.00 20.74 1 . C ? 
HETATM 78  C   C   . DVA DVA DVA A A 10 10 . -31.948 24.301 7.111   1.00 14.85 1 . C ? 
HETATM 79  O   O   . DVA DVA DVA A A 10 10 . -32.208 23.175 6.706   1.00 17.11 1 . O ? 
ATOM   80  N   N   . SER SER SER A A 11 11 . -32.580 25.385 6.666   1.00 14.11 1 . N ? 
ATOM   81  CA  CA  . SER SER SER A A 11 11 . -33.578 25.299 5.598   1.00 16.21 1 . C ? 
ATOM   82  CB  CB  . SER SER SER A A 11 11 . -34.330 26.632 5.427   1.00 13.62 1 . C ? 
ATOM   83  OG  OG  . SER SER SER A A 11 11 . -33.483 27.660 4.943   1.00 19.30 1 . O ? 
ATOM   84  C   C   . SER SER SER A A 11 11 . -32.928 24.880 4.273   1.00 17.38 1 . C ? 
ATOM   85  O   O   . SER SER SER A A 11 11 . -33.573 24.246 3.433   1.00 17.20 1 . O ? 
ATOM   86  N   N   . LEU LEU LEU A A 12 12 . -31.654 25.223 4.088   1.00 14.29 1 . N ? 
ATOM   87  CA  CA  . LEU LEU LEU A A 12 12 . -30.934 24.918 2.854   1.00 19.69 1 . C ? 
ATOM   88  CB  CB  . LEU LEU LEU A A 12 12 . -30.024 26.077 2.444   1.00 20.91 1 . C ? 
ATOM   89  CG  CG  . LEU LEU LEU A A 12 12 . -30.526 27.256 1.614   1.00 27.68 1 . C ? 
ATOM   90  CD1 CD1 . LEU LEU LEU A A 12 12 . -29.319 28.058 1.171   1.00 36.23 1 . C ? 
ATOM   91  CD2 CD2 . LEU LEU LEU A A 12 12 . -31.295 26.787 0.401   1.00 30.27 1 . C ? 
ATOM   92  C   C   . LEU LEU LEU A A 12 12 . -30.091 23.665 3.047   1.00 19.31 1 . C ? 
ATOM   93  O   O   . LEU LEU LEU A A 12 12 . -29.319 23.585 4.002   1.00 18.08 1 . O ? 
ATOM   94  N   N   . LYS LYS LYS A A 13 13 . -30.214 22.708 2.132   1.00 14.53 1 . N ? 
ATOM   95  CA  CA  . LYS LYS LYS A A 13 13 . -29.417 21.489 2.205   1.00 16.31 1 . C ? 
ATOM   96  CB  CB  . LYS LYS LYS A A 13 13 . -30.264 20.304 2.682   1.00 16.04 1 . C ? 
ATOM   97  CG  CG  . LYS LYS LYS A A 13 13 . -30.568 20.381 4.209   1.00 20.45 1 . C ? 
ATOM   98  CD  CD  . LYS LYS LYS A A 13 13 . -31.412 19.207 4.695   1.00 25.59 1 . C ? 
ATOM   99  CE  CE  . LYS LYS LYS A A 13 13 . -31.524 19.172 6.226   1.00 22.66 1 . C ? 
ATOM   100 NZ  NZ  . LYS LYS LYS A A 13 13 . -31.985 20.461 6.834   1.00 22.16 1 . N ? 
ATOM   101 C   C   . LYS LYS LYS A A 13 13 . -28.807 21.208 0.840   1.00 18.77 1 . C ? 
ATOM   102 O   O   . LYS LYS LYS A A 13 13 . -29.473 21.363 -0.185  1.00 18.80 1 . O ? 
ATOM   103 N   N   . GLY GLY GLY A A 14 14 . -27.542 20.809 0.820   1.00 17.52 1 . N ? 
ATOM   104 CA  CA  . GLY GLY GLY A A 14 14 . -26.862 20.537 -0.431  1.00 20.19 1 . C ? 
ATOM   105 C   C   . GLY GLY GLY A A 14 14 . -26.260 19.142 -0.441  1.00 18.06 1 . C ? 
ATOM   106 O   O   . GLY GLY GLY A A 14 14 . -25.882 18.609 0.594   1.00 14.67 1 . O ? 
ATOM   107 N   N   . GLU GLU GLU A A 15 15 . -26.187 18.562 -1.634  1.00 16.32 1 . N ? 
ATOM   108 CA  CA  . GLU GLU GLU A A 15 15 . -25.413 17.345 -1.833  1.00 14.48 1 . C ? 
ATOM   109 CB  CB  . GLU GLU GLU A A 15 15 . -26.293 16.106 -1.983  1.00 18.06 1 . C ? 
ATOM   110 CG  CG  . GLU GLU GLU A A 15 15 . -26.984 15.614 -0.729  1.00 25.14 1 . C ? 
ATOM   111 CD  CD  . GLU GLU GLU A A 15 15 . -27.272 14.135 -0.823  1.00 26.78 1 . C ? 
ATOM   112 OE1 OE1 . GLU GLU GLU A A 15 15 . -26.335 13.381 -1.159  1.00 26.73 1 . O ? 
ATOM   113 OE2 OE2 . GLU GLU GLU A A 15 15 . -28.426 13.730 -0.580  1.00 35.94 1 . O ? 
ATOM   114 C   C   . GLU GLU GLU A A 15 15 . -24.575 17.545 -3.078  1.00 14.37 1 . C ? 
ATOM   115 O   O   . GLU GLU GLU A A 15 15 . -25.116 17.774 -4.168  1.00 14.06 1 . O ? 
ATOM   116 N   N   . THR THR THR A A 16 16 . -23.263 17.474 -2.919  1.00 14.88 1 . N ? 
ATOM   117 CA  CA  . THR THR THR A A 16 16 . -22.371 17.647 -4.050  1.00 13.73 1 . C ? 
ATOM   118 CB  CB  . THR THR THR A A 16 16 . -21.756 19.053 -4.062  1.00 14.41 1 . C ? 
ATOM   119 OG1 OG1 . THR THR THR A A 16 16 . -21.077 19.266 -5.307  1.00 16.81 1 . O ? 
ATOM   120 CG2 CG2 . THR THR THR A A 16 16 . -20.774 19.217 -2.876  1.00 19.48 1 . C ? 
ATOM   121 C   C   . THR THR THR A A 16 16 . -21.304 16.565 -3.983  1.00 13.32 1 . C ? 
ATOM   122 O   O   . THR THR THR A A 16 16 . -21.209 15.801 -3.015  1.00 14.85 1 . O ? 
ATOM   123 N   N   . THR THR THR A A 17 17 . -20.508 16.478 -5.041  1.00 15.26 1 . N ? 
ATOM   124 CA  CA  . THR THR THR A A 17 17 . -19.393 15.547 -5.074  1.00 15.27 1 . C ? 
ATOM   125 CB  CB  . THR THR THR A A 17 17 . -19.686 14.293 -5.912  1.00 13.28 1 . C ? 
ATOM   126 OG1 OG1 . THR THR THR A A 17 17 . -19.992 14.681 -7.257  1.00 13.40 1 . O ? 
ATOM   127 CG2 CG2 . THR THR THR A A 17 17 . -20.868 13.499 -5.349  1.00 14.31 1 . C ? 
ATOM   128 C   C   . THR THR THR A A 17 17 . -18.184 16.249 -5.668  1.00 16.34 1 . C ? 
ATOM   129 O   O   . THR THR THR A A 17 17 . -18.286 17.315 -6.272  1.00 19.65 1 . O ? 
ATOM   130 N   N   . THR THR THR A A 18 18 . -17.029 15.620 -5.493  1.00 20.22 1 . N ? 
ATOM   131 CA  CA  . THR THR THR A A 18 18 . -15.816 16.076 -6.148  1.00 24.33 1 . C ? 
ATOM   132 CB  CB  . THR THR THR A A 18 18 . -15.122 17.180 -5.327  1.00 21.97 1 . C ? 
ATOM   133 OG1 OG1 . THR THR THR A A 18 18 . -14.096 17.803 -6.114  1.00 29.39 1 . O ? 
ATOM   134 CG2 CG2 . THR THR THR A A 18 18 . -14.495 16.619 -4.031  1.00 19.18 1 . C ? 
ATOM   135 C   C   . THR THR THR A A 18 18 . -14.930 14.860 -6.361  1.00 21.75 1 . C ? 
ATOM   136 O   O   . THR THR THR A A 18 18 . -14.971 13.910 -5.582  1.00 20.73 1 . O ? 
ATOM   137 N   N   . GLU GLU GLU A A 19 19 . -14.192 14.851 -7.476  1.00 23.35 1 . N ? 
ATOM   138 CA  CA  . GLU GLU GLU A A 19 19 . -13.145 13.863 -7.669  1.00 25.69 1 . C ? 
ATOM   139 C   C   . GLU GLU GLU A A 19 19 . -11.870 14.453 -7.095  1.00 23.47 1 . C ? 
ATOM   140 O   O   . GLU GLU GLU A A 19 19 . -11.571 15.633 -7.316  1.00 28.38 1 . O ? 
ATOM   141 CB  CB  . GLU GLU GLU A A 19 19 . -12.953 13.485 -9.142  1.00 34.73 1 . C ? 
ATOM   142 CG  CG  . GLU GLU GLU A A 19 19 . -13.816 12.307 -9.585  1.00 24.29 1 . C ? 
ATOM   143 CD  CD  . GLU GLU GLU A A 19 19 . -15.269 12.582 -9.333  1.00 31.28 1 . C ? 
ATOM   144 OE1 OE1 . GLU GLU GLU A A 19 19 . -15.702 13.707 -9.628  1.00 38.46 1 . O ? 
ATOM   145 OE2 OE2 . GLU GLU GLU A A 19 19 . -15.971 11.695 -8.810  1.00 37.88 1 . O ? 
ATOM   146 N   N   . ALA ALA ALA A A 20 20 . -11.176 13.656 -6.297  1.00 29.66 1 . N ? 
ATOM   147 CA  CA  . ALA ALA ALA A A 20 20 . -9.956  14.084 -5.641  1.00 25.32 1 . C ? 
ATOM   148 CB  CB  . ALA ALA ALA A A 20 20 . -10.241 14.697 -4.258  1.00 23.32 1 . C ? 
ATOM   149 C   C   . ALA ALA ALA A A 20 20 . -9.047  12.875 -5.516  1.00 22.05 1 . C ? 
ATOM   150 O   O   . ALA ALA ALA A A 20 20 . -9.511  11.734 -5.470  1.00 26.23 1 . O ? 
ATOM   151 N   N   . VAL VAL VAL A A 21 21 . -7.739  13.134 -5.448  1.00 25.14 1 . N ? 
ATOM   152 CA  CA  . VAL VAL VAL A A 21 21 . -6.796  12.038 -5.288  1.00 25.07 1 . C ? 
ATOM   153 CB  CB  . VAL VAL VAL A A 21 21 . -5.395  12.497 -5.734  1.00 32.19 1 . C ? 
ATOM   154 CG1 CG1 . VAL VAL VAL A A 21 21 . -4.800  13.488 -4.738  1.00 30.82 1 . C ? 
ATOM   155 CG2 CG2 . VAL VAL VAL A A 21 21 . -4.478  11.306 -5.953  1.00 41.17 1 . C ? 
ATOM   156 C   C   . VAL VAL VAL A A 21 21 . -6.792  11.510 -3.856  1.00 26.29 1 . C ? 
ATOM   157 O   O   . VAL VAL VAL A A 21 21 . -6.360  10.375 -3.612  1.00 28.28 1 . O ? 
ATOM   158 N   N   . ASP ASP ASP A A 22 22 . -7.292  12.286 -2.904  1.00 23.56 1 . N ? 
ATOM   159 CA  CA  . ASP ASP ASP A A 22 22 . -7.325  11.820 -1.525  1.00 19.20 1 . C ? 
ATOM   160 CB  CB  . ASP ASP ASP A A 22 22 . -5.941  11.906 -0.858  1.00 19.90 1 . C ? 
ATOM   161 CG  CG  . ASP ASP ASP A A 22 22 . -5.318  13.293 -0.947  1.00 20.25 1 . C ? 
ATOM   162 OD1 OD1 . ASP ASP ASP A A 22 22 . -6.031  14.312 -0.883  1.00 20.25 1 . O ? 
ATOM   163 OD2 OD2 . ASP ASP ASP A A 22 22 . -4.075  13.364 -1.042  1.00 29.95 1 . O ? 
ATOM   164 C   C   . ASP ASP ASP A A 22 22 . -8.352  12.632 -0.757  1.00 17.76 1 . C ? 
ATOM   165 O   O   . ASP ASP ASP A A 22 22 . -8.865  13.648 -1.241  1.00 16.41 1 . O ? 
ATOM   166 N   N   . ALA ALA ALA A A 23 23 . -8.609  12.192 0.482   1.00 19.26 1 . N ? 
ATOM   167 CA  CA  . ALA ALA ALA A A 23 23 . -9.662  12.815 1.273   1.00 16.16 1 . C ? 
ATOM   168 CB  CB  . ALA ALA ALA A A 23 23 . -9.957  11.966 2.514   1.00 14.99 1 . C ? 
ATOM   169 C   C   . ALA ALA ALA A A 23 23 . -9.295  14.234 1.669   1.00 14.55 1 . C ? 
ATOM   170 O   O   . ALA ALA ALA A A 23 23 . -10.170 15.102 1.742   1.00 13.91 1 . O ? 
ATOM   171 N   N   . ALA ALA ALA A A 24 24 . -8.008  14.487 1.927   1.00 16.39 1 . N ? 
ATOM   172 CA  CA  . ALA ALA ALA A A 24 24 . -7.590  15.821 2.335   1.00 14.88 1 . C ? 
ATOM   173 CB  CB  . ALA ALA ALA A A 24 24 . -6.107  15.810 2.697   1.00 19.15 1 . C ? 
ATOM   174 C   C   . ALA ALA ALA A A 24 24 . -7.860  16.847 1.248   1.00 16.58 1 . C ? 
ATOM   175 O   O   . ALA ALA ALA A A 24 24 . -8.239  17.988 1.540   1.00 15.42 1 . O ? 
ATOM   176 N   N   . THR THR THR A A 25 25 . -7.632  16.471 -0.008  1.00 15.43 1 . N ? 
ATOM   177 CA  CA  . THR THR THR A A 25 25 . -7.900  17.390 -1.109  1.00 15.40 1 . C ? 
ATOM   178 CB  CB  . THR THR THR A A 25 25 . -7.276  16.856 -2.387  1.00 21.64 1 . C ? 
ATOM   179 OG1 OG1 . THR THR THR A A 25 25 . -5.871  16.657 -2.164  1.00 21.20 1 . O ? 
ATOM   180 CG2 CG2 . THR THR THR A A 25 25 . -7.479  17.845 -3.533  1.00 24.78 1 . C ? 
ATOM   181 C   C   . THR THR THR A A 25 25 . -9.396  17.618 -1.281  1.00 18.66 1 . C ? 
ATOM   182 O   O   . THR THR THR A A 25 25 . -9.833  18.762 -1.442  1.00 16.96 1 . O ? 
ATOM   183 N   N   . ALA ALA ALA A A 26 26 . -10.193 16.544 -1.222  1.00 16.43 1 . N ? 
ATOM   184 CA  CA  . ALA ALA ALA A A 26 26 . -11.650 16.691 -1.262  1.00 15.92 1 . C ? 
ATOM   185 CB  CB  . ALA ALA ALA A A 26 26 . -12.324 15.322 -1.126  1.00 13.53 1 . C ? 
ATOM   186 C   C   . ALA ALA ALA A A 26 26 . -12.140 17.608 -0.159  1.00 16.36 1 . C ? 
ATOM   187 O   O   . ALA ALA ALA A A 26 26 . -13.013 18.456 -0.378  1.00 17.83 1 . O ? 
ATOM   188 N   N   . GLU GLU GLU A A 27 27 . -11.597 17.434 1.047   1.00 14.60 1 . N ? 
ATOM   189 CA  CA  . GLU GLU GLU A A 27 27 . -12.005 18.246 2.182   1.00 14.27 1 . C ? 
ATOM   190 CB  CB  . GLU GLU GLU A A 27 27 . -11.225 17.813 3.429   1.00 17.01 1 . C ? 
ATOM   191 CG  CG  . GLU GLU GLU A A 27 27 . -11.559 18.610 4.667   1.00 15.28 1 . C ? 
ATOM   192 CD  CD  . GLU GLU GLU A A 27 27 . -10.739 18.178 5.904   1.00 18.91 1 . C ? 
ATOM   193 OE1 OE1 . GLU GLU GLU A A 27 27 . -9.496  18.099 5.825   1.00 20.33 1 . O ? 
ATOM   194 OE2 OE2 . GLU GLU GLU A A 27 27 . -11.341 17.897 6.952   1.00 23.78 1 . O ? 
ATOM   195 C   C   . GLU GLU GLU A A 27 27 . -11.798 19.730 1.907   1.00 13.76 1 . C ? 
ATOM   196 O   O   . GLU GLU GLU A A 27 27 . -12.672 20.552 2.199   1.00 17.42 1 . O ? 
ATOM   197 N   N   . LYS LYS LYS A A 28 28 . -10.639 20.096 1.359   1.00 14.94 1 . N ? 
ATOM   198 CA  CA  . LYS LYS LYS A A 28 28 . -10.380 21.510 1.125   1.00 20.06 1 . C ? 
ATOM   199 C   C   . LYS LYS LYS A A 28 28 . -11.357 22.077 0.102   1.00 19.89 1 . C ? 
ATOM   200 O   O   . LYS LYS LYS A A 28 28 . -11.909 23.169 0.294   1.00 22.24 1 . O ? 
ATOM   201 CB  CB  . LYS LYS LYS A A 28 28 . -8.938  21.713 0.665   1.00 21.63 1 . C ? 
ATOM   202 CG  CG  . LYS LYS LYS A A 28 28 . -8.505  23.175 0.657   1.00 25.81 1 . C ? 
ATOM   203 CD  CD  . LYS LYS LYS A A 28 28 . -8.220  23.716 2.043   1.00 31.38 1 . C ? 
ATOM   204 CE  CE  . LYS LYS LYS A A 28 28 . -7.872  25.205 2.008   1.00 29.49 1 . C ? 
ATOM   205 NZ  NZ  . LYS LYS LYS A A 28 28 . -7.715  25.784 3.376   1.00 36.26 1 . N ? 
ATOM   206 N   N   . VAL VAL VAL A A 29 29 . -11.592 21.339 -0.982  1.00 17.99 1 . N ? 
ATOM   207 CA  CA  . VAL VAL VAL A A 29 29 . -12.555 21.784 -1.989  1.00 21.84 1 . C ? 
ATOM   208 CB  CB  . VAL VAL VAL A A 29 29 . -12.567 20.817 -3.188  1.00 22.08 1 . C ? 
ATOM   209 CG1 CG1 . VAL VAL VAL A A 29 29 . -13.688 21.178 -4.129  1.00 23.97 1 . C ? 
ATOM   210 CG2 CG2 . VAL VAL VAL A A 29 29 . -11.230 20.848 -3.923  1.00 21.87 1 . C ? 
ATOM   211 C   C   . VAL VAL VAL A A 29 29 . -13.937 21.928 -1.367  1.00 20.29 1 . C ? 
ATOM   212 O   O   . VAL VAL VAL A A 29 29 . -14.634 22.930 -1.589  1.00 19.87 1 . O ? 
ATOM   213 N   N   . PHE PHE PHE A A 30 30 . -14.332 20.952 -0.531  1.00 19.65 1 . N ? 
ATOM   214 CA  CA  . PHE PHE PHE A A 30 30 . -15.638 21.007 0.121   1.00 20.13 1 . C ? 
ATOM   215 CB  CB  . PHE PHE PHE A A 30 30 . -15.943 19.671 0.809   1.00 17.88 1 . C ? 
ATOM   216 CG  CG  . PHE PHE PHE A A 30 30 . -16.339 18.561 -0.130  1.00 18.15 1 . C ? 
ATOM   217 CD2 CD2 . PHE PHE PHE A A 30 30 . -16.123 17.235 0.229   1.00 13.05 1 . C ? 
ATOM   218 CE2 CE2 . PHE PHE PHE A A 30 30 . -16.480 16.199 -0.599  1.00 12.95 1 . C ? 
ATOM   219 CZ  CZ  . PHE PHE PHE A A 30 30 . -17.068 16.466 -1.827  1.00 16.01 1 . C ? 
ATOM   220 CE1 CE1 . PHE PHE PHE A A 30 30 . -17.294 17.779 -2.206  1.00 19.68 1 . C ? 
ATOM   221 CD1 CD1 . PHE PHE PHE A A 30 30 . -16.939 18.825 -1.363  1.00 16.01 1 . C ? 
ATOM   222 C   C   . PHE PHE PHE A A 30 30 . -15.729 22.151 1.130   1.00 20.70 1 . C ? 
ATOM   223 O   O   . PHE PHE PHE A A 30 30 . -16.805 22.743 1.298   1.00 19.64 1 . O ? 
ATOM   224 N   N   . LYS LYS LYS A A 31 31 . -14.626 22.477 1.812   1.00 18.41 1 . N ? 
ATOM   225 CA  CA  . LYS LYS LYS A A 31 31 . -14.635 23.606 2.736   1.00 20.55 1 . C ? 
ATOM   226 C   C   . LYS LYS LYS A A 31 31 . -14.967 24.903 2.013   1.00 21.88 1 . C ? 
ATOM   227 O   O   . LYS LYS LYS A A 31 31 . -15.728 25.734 2.519   1.00 26.21 1 . O ? 
ATOM   228 CB  CB  . LYS LYS LYS A A 31 31 . -13.280 23.720 3.439   1.00 22.37 1 . C ? 
ATOM   229 CG  CG  . LYS LYS LYS A A 31 31 . -13.130 24.973 4.297   1.00 29.08 1 . C ? 
ATOM   230 CD  CD  . LYS LYS LYS A A 31 31 . -14.108 24.974 5.459   1.00 37.24 1 . C ? 
ATOM   231 CE  CE  . LYS LYS LYS A A 31 31 . -13.712 25.995 6.525   1.00 36.89 1 . C ? 
ATOM   232 NZ  NZ  . LYS LYS LYS A A 31 31 . -14.758 26.133 7.581   1.00 40.55 1 . N ? 
ATOM   233 N   N   . GLN GLN GLN A A 32 32 . -14.424 25.076 0.813   1.00 22.34 1 . N ? 
ATOM   234 CA  CA  . GLN GLN GLN A A 32 32 . -14.648 26.314 0.083   1.00 24.98 1 . C ? 
ATOM   235 C   C   . GLN GLN GLN A A 32 32 . -16.057 26.342 -0.505  1.00 27.55 1 . C ? 
ATOM   236 O   O   . GLN GLN GLN A A 32 32 . -16.708 27.393 -0.518  1.00 30.62 1 . O ? 
ATOM   237 CB  CB  . GLN GLN GLN A A 32 32 . -13.549 26.455 -0.971  1.00 25.93 1 . C ? 
ATOM   238 CG  CG  . GLN GLN GLN A A 32 32 . -13.510 27.769 -1.717  1.00 40.46 1 . C ? 
ATOM   239 CD  CD  . GLN GLN GLN A A 32 32 . -14.254 27.696 -3.020  1.00 40.75 1 . C ? 
ATOM   240 OE1 OE1 . GLN GLN GLN A A 32 32 . -14.094 26.745 -3.777  1.00 47.39 1 . O ? 
ATOM   241 NE2 NE2 . GLN GLN GLN A A 32 32 . -15.042 28.714 -3.311  1.00 44.09 1 . N ? 
ATOM   242 N   N   . TYR TYR TYR A A 33 33 . -16.569 25.183 -0.938  1.00 27.27 1 . N ? 
ATOM   243 CA  CA  . TYR TYR TYR A A 33 33 . -17.981 25.079 -1.315  1.00 25.71 1 . C ? 
ATOM   244 CB  CB  . TYR TYR TYR A A 33 33 . -18.302 23.647 -1.766  1.00 20.12 1 . C ? 
ATOM   245 CG  CG  . TYR TYR TYR A A 33 33 . -19.784 23.361 -2.002  1.00 23.27 1 . C ? 
ATOM   246 CD1 CD1 . TYR TYR TYR A A 33 33 . -20.369 23.591 -3.242  1.00 26.79 1 . C ? 
ATOM   247 CE1 CE1 . TYR TYR TYR A A 33 33 . -21.714 23.331 -3.463  1.00 22.91 1 . C ? 
ATOM   248 CZ  CZ  . TYR TYR TYR A A 33 33 . -22.494 22.834 -2.442  1.00 22.60 1 . C ? 
ATOM   249 OH  OH  . TYR TYR TYR A A 33 33 . -23.829 22.569 -2.655  1.00 25.95 1 . O ? 
ATOM   250 CE2 CE2 . TYR TYR TYR A A 33 33 . -21.942 22.598 -1.197  1.00 26.08 1 . C ? 
ATOM   251 CD2 CD2 . TYR TYR TYR A A 33 33 . -20.590 22.858 -0.985  1.00 25.96 1 . C ? 
ATOM   252 C   C   . TYR TYR TYR A A 33 33 . -18.895 25.503 -0.168  1.00 26.97 1 . C ? 
ATOM   253 O   O   . TYR TYR TYR A A 33 33 . -19.852 26.260 -0.369  1.00 27.87 1 . O ? 
ATOM   254 N   N   . ALA ALA ALA A A 34 34 . -18.614 25.025 1.052   1.00 23.97 1 . N ? 
ATOM   255 CA  CA  . ALA ALA ALA A A 34 34 . -19.473 25.337 2.190   1.00 28.03 1 . C ? 
ATOM   256 CB  CB  . ALA ALA ALA A A 34 34 . -19.028 24.539 3.414   1.00 21.89 1 . C ? 
ATOM   257 C   C   . ALA ALA ALA A A 34 34 . -19.473 26.830 2.497   1.00 31.05 1 . C ? 
ATOM   258 O   O   . ALA ALA ALA A A 34 34 . -20.532 27.441 2.667   1.00 29.26 1 . O ? 
ATOM   259 N   N   . ASN ASN ASN A A 35 35 . -18.293 27.441 2.574   1.00 30.28 1 . N ? 
ATOM   260 CA  CA  . ASN ASN ASN A A 35 35 . -18.271 28.845 2.969   1.00 33.83 1 . C ? 
ATOM   261 C   C   . ASN ASN ASN A A 35 35 . -18.732 29.769 1.846   1.00 33.79 1 . C ? 
ATOM   262 O   O   . ASN ASN ASN A A 35 35 . -19.228 30.866 2.127   1.00 37.24 1 . O ? 
ATOM   263 CB  CB  . ASN ASN ASN A A 35 35 . -16.879 29.235 3.465   1.00 39.01 1 . C ? 
ATOM   264 CG  CG  . ASN ASN ASN A A 35 35 . -16.327 28.246 4.475   1.00 37.20 1 . C ? 
ATOM   265 OD1 OD1 . ASN ASN ASN A A 35 35 . -15.145 27.909 4.441   1.00 44.23 1 . O ? 
ATOM   266 ND2 ND2 . ASN ASN ASN A A 35 35 . -17.186 27.761 5.370   1.00 44.90 1 . N ? 
ATOM   267 N   N   . ASP ASP ASP A A 36 36 . -18.600 29.348 0.584   1.00 29.71 1 . N ? 
ATOM   268 CA  CA  . ASP ASP ASP A A 36 36 . -19.190 30.110 -0.515  1.00 35.47 1 . C ? 
ATOM   269 C   C   . ASP ASP ASP A A 36 36 . -20.699 30.216 -0.394  1.00 40.24 1 . C ? 
ATOM   270 O   O   . ASP ASP ASP A A 36 36 . -21.290 31.151 -0.943  1.00 37.81 1 . O ? 
ATOM   271 CB  CB  . ASP ASP ASP A A 36 36 . -18.858 29.480 -1.863  1.00 36.15 1 . C ? 
ATOM   272 CG  CG  . ASP ASP ASP A A 36 36 . -17.548 29.970 -2.424  1.00 40.95 1 . C ? 
ATOM   273 OD1 OD1 . ASP ASP ASP A A 36 36 . -16.821 30.684 -1.705  1.00 43.29 1 . O ? 
ATOM   274 OD2 OD2 . ASP ASP ASP A A 36 36 . -17.247 29.642 -3.591  1.00 48.28 1 . O ? 
ATOM   275 N   N   . ASN ASN ASN A A 37 37 . -21.332 29.273 0.300   1.00 33.69 1 . N ? 
ATOM   276 CA  CA  . ASN ASN ASN A A 37 37 . -22.772 29.275 0.499   1.00 31.42 1 . C ? 
ATOM   277 CB  CB  . ASN ASN ASN A A 37 37 . -23.338 27.911 0.116   1.00 31.18 1 . C ? 
ATOM   278 CG  CG  . ASN ASN ASN A A 37 37 . -23.222 27.639 -1.379  1.00 37.29 1 . C ? 
ATOM   279 OD1 OD1 . ASN ASN ASN A A 37 37 . -23.897 28.278 -2.185  1.00 39.79 1 . O ? 
ATOM   280 ND2 ND2 . ASN ASN ASN A A 37 37 . -22.366 26.696 -1.754  1.00 36.44 1 . N ? 
ATOM   281 C   C   . ASN ASN ASN A A 37 37 . -23.146 29.666 1.923   1.00 35.75 1 . C ? 
ATOM   282 O   O   . ASN ASN ASN A A 37 37 . -24.263 29.391 2.373   1.00 38.41 1 . O ? 
ATOM   283 N   N   . GLY GLY GLY A A 38 38 . -22.228 30.312 2.635   1.00 32.63 1 . N ? 
ATOM   284 CA  CA  . GLY GLY GLY A A 38 38 . -22.521 30.845 3.950   1.00 35.11 1 . C ? 
ATOM   285 C   C   . GLY GLY GLY A A 38 38 . -22.756 29.797 5.007   1.00 33.26 1 . C ? 
ATOM   286 O   O   . GLY GLY GLY A A 38 38 . -23.453 30.064 5.991   1.00 39.80 1 . O ? 
ATOM   287 N   N   . VAL VAL VAL A A 39 39 . -22.199 28.603 4.828   1.00 36.28 1 . N ? 
ATOM   288 CA  CA  . VAL VAL VAL A A 39 39 . -22.328 27.519 5.794   1.00 36.58 1 . C ? 
ATOM   289 CB  CB  . VAL VAL VAL A A 39 39 . -22.851 26.230 5.152   1.00 34.69 1 . C ? 
ATOM   290 CG1 CG1 . VAL VAL VAL A A 39 39 . -23.011 25.156 6.226   1.00 29.54 1 . C ? 
ATOM   291 CG2 CG2 . VAL VAL VAL A A 39 39 . -24.170 26.493 4.437   1.00 32.25 1 . C ? 
ATOM   292 C   C   . VAL VAL VAL A A 39 39 . -20.965 27.297 6.433   1.00 40.25 1 . C ? 
ATOM   293 O   O   . VAL VAL VAL A A 39 39 . -20.040 26.782 5.792   1.00 40.57 1 . O ? 
ATOM   294 N   N   . ASP ASP ASP A A 40 40 . -20.841 27.712 7.686   1.00 39.64 1 . N ? 
ATOM   295 CA  CA  . ASP ASP ASP A A 40 40 . -19.691 27.438 8.533   1.00 43.60 1 . C ? 
ATOM   296 C   C   . ASP ASP ASP A A 40 40 . -20.196 26.653 9.734   1.00 37.81 1 . C ? 
ATOM   297 O   O   . ASP ASP ASP A A 40 40 . -21.192 27.039 10.358  1.00 38.60 1 . O ? 
ATOM   298 CB  CB  . ASP ASP ASP A A 40 40 . -19.012 28.745 8.972   1.00 43.74 1 . C ? 
ATOM   299 CG  CG  . ASP ASP ASP A A 40 40 . -17.935 28.535 10.039  1.00 53.96 1 . C ? 
ATOM   300 OD1 OD1 . ASP ASP ASP A A 40 40 . -17.396 27.406 10.138  1.00 49.89 1 . O ? 
ATOM   301 OD2 OD2 . ASP ASP ASP A A 40 40 . -17.639 29.510 10.774  1.00 56.18 1 . O ? 
ATOM   302 N   N   . GLY GLY GLY A A 41 41 . -19.529 25.552 10.054  1.00 31.44 1 . N ? 
ATOM   303 CA  CA  . GLY GLY GLY A A 41 41 . -19.982 24.786 11.193  1.00 28.92 1 . C ? 
ATOM   304 C   C   . GLY GLY GLY A A 41 41 . -19.244 23.499 11.483  1.00 28.92 1 . C ? 
ATOM   305 O   O   . GLY GLY GLY A A 41 41 . -18.018 23.434 11.377  1.00 27.89 1 . O ? 
ATOM   306 N   N   . GLU GLU GLU A A 42 42 . -20.002 22.467 11.847  1.00 18.25 1 . N ? 
ATOM   307 CA  CA  . GLU GLU GLU A A 42 42 . -19.462 21.210 12.355  1.00 20.89 1 . C ? 
ATOM   308 CB  CB  . GLU GLU GLU A A 42 42 . -20.425 20.621 13.390  1.00 26.19 1 . C ? 
ATOM   309 CG  CG  . GLU GLU GLU A A 42 42 . -20.012 19.282 13.987  1.00 23.91 1 . C ? 
ATOM   310 CD  CD  . GLU GLU GLU A A 42 42 . -21.065 18.709 14.952  1.00 32.12 1 . C ? 
ATOM   311 OE1 OE1 . GLU GLU GLU A A 42 42 . -21.019 17.497 15.256  1.00 28.10 1 . O ? 
ATOM   312 OE2 OE2 . GLU GLU GLU A A 42 42 . -21.944 19.468 15.404  1.00 33.83 1 . O ? 
ATOM   313 C   C   . GLU GLU GLU A A 42 42 . -19.247 20.224 11.212  1.00 17.65 1 . C ? 
ATOM   314 O   O   . GLU GLU GLU A A 42 42 . -20.163 19.981 10.424  1.00 17.72 1 . O ? 
ATOM   315 N   N   . TRP TRP TRP A A 43 43 . -18.046 19.654 11.129  1.00 16.35 1 . N ? 
ATOM   316 CA  CA  . TRP TRP TRP A A 43 43 . -17.668 18.756 10.044  1.00 15.26 1 . C ? 
ATOM   317 CB  CB  . TRP TRP TRP A A 43 43 . -16.346 19.202 9.410   1.00 14.20 1 . C ? 
ATOM   318 CG  CG  . TRP TRP TRP A A 43 43 . -16.477 20.417 8.569   1.00 16.68 1 . C ? 
ATOM   319 CD1 CD1 . TRP TRP TRP A A 43 43 . -16.492 21.714 8.994   1.00 17.05 1 . C ? 
ATOM   320 NE1 NE1 . TRP TRP TRP A A 43 43 . -16.633 22.561 7.913   1.00 18.75 1 . N ? 
ATOM   321 CE2 CE2 . TRP TRP TRP A A 43 43 . -16.700 21.807 6.768   1.00 16.77 1 . C ? 
ATOM   322 CD2 CD2 . TRP TRP TRP A A 43 43 . -16.608 20.452 7.147   1.00 16.21 1 . C ? 
ATOM   323 CE3 CE3 . TRP TRP TRP A A 43 43 . -16.653 19.468 6.152   1.00 17.45 1 . C ? 
ATOM   324 CZ3 CZ3 . TRP TRP TRP A A 43 43 . -16.795 19.869 4.819   1.00 16.23 1 . C ? 
ATOM   325 CH2 CH2 . TRP TRP TRP A A 43 43 . -16.885 21.227 4.482   1.00 19.71 1 . C ? 
ATOM   326 CZ2 CZ2 . TRP TRP TRP A A 43 43 . -16.848 22.202 5.438   1.00 16.30 1 . C ? 
ATOM   327 C   C   . TRP TRP TRP A A 43 43 . -17.520 17.323 10.542  1.00 14.89 1 . C ? 
ATOM   328 O   O   . TRP TRP TRP A A 43 43 . -17.060 17.088 11.662  1.00 15.74 1 . O ? 
ATOM   329 N   N   . THR THR THR A A 44 44 . -17.904 16.365 9.702   1.00 12.68 1 . N ? 
ATOM   330 CA  CA  . THR THR THR A A 44 44 . -17.635 14.954 9.953   1.00 11.21 1 . C ? 
ATOM   331 CB  CB  . THR THR THR A A 44 44 . -18.904 14.171 10.353  1.00 12.68 1 . C ? 
ATOM   332 OG1 OG1 . THR THR THR A A 44 44 . -19.811 14.139 9.240   1.00 13.37 1 . O ? 
ATOM   333 CG2 CG2 . THR THR THR A A 44 44 . -19.599 14.795 11.557  1.00 13.13 1 . C ? 
ATOM   334 C   C   . THR THR THR A A 44 44 . -17.074 14.337 8.673   1.00 10.34 1 . C ? 
ATOM   335 O   O   . THR THR THR A A 44 44 . -17.262 14.864 7.567   1.00 12.77 1 . O ? 
ATOM   336 N   N   . TYR TYR TYR A A 45 45 . -16.394 13.199 8.825   1.00 8.85  1 . N ? 
ATOM   337 CA  CA  . TYR TYR TYR A A 45 45 . -15.937 12.435 7.660   1.00 10.25 1 . C ? 
ATOM   338 CB  CB  . TYR TYR TYR A A 45 45 . -14.491 12.765 7.283   1.00 10.84 1 . C ? 
ATOM   339 CG  CG  . TYR TYR TYR A A 45 45 . -14.002 11.932 6.120   1.00 11.77 1 . C ? 
ATOM   340 CD1 CD1 . TYR TYR TYR A A 45 45 . -14.640 11.997 4.894   1.00 11.81 1 . C ? 
ATOM   341 CE1 CE1 . TYR TYR TYR A A 45 45 . -14.221 11.226 3.821   1.00 16.68 1 . C ? 
ATOM   342 CZ  CZ  . TYR TYR TYR A A 45 45 . -13.147 10.365 3.979   1.00 19.17 1 . C ? 
ATOM   343 OH  OH  . TYR TYR TYR A A 45 45 . -12.739 9.619  2.900   1.00 18.60 1 . O ? 
ATOM   344 CE2 CE2 . TYR TYR TYR A A 45 45 . -12.486 10.282 5.189   1.00 15.27 1 . C ? 
ATOM   345 CD2 CD2 . TYR TYR TYR A A 45 45 . -12.924 11.064 6.261   1.00 12.45 1 . C ? 
ATOM   346 C   C   . TYR TYR TYR A A 45 45 . -16.054 10.945 7.944   1.00 12.40 1 . C ? 
ATOM   347 O   O   . TYR TYR TYR A A 45 45 . -15.672 10.481 9.022   1.00 12.55 1 . O ? 
ATOM   348 N   N   . ASP ASP ASP A A 46 46 . -16.589 10.206 6.976   1.00 10.61 1 . N ? 
ATOM   349 CA  CA  . ASP ASP ASP A A 46 46 . -16.740 8.749  7.039   1.00 14.20 1 . C ? 
ATOM   350 CB  CB  . ASP ASP ASP A A 46 46 . -18.212 8.355  6.878   1.00 13.50 1 . C ? 
ATOM   351 CG  CG  . ASP ASP ASP A A 46 46 . -18.411 6.859  6.787   1.00 15.72 1 . C ? 
ATOM   352 OD1 OD1 . ASP ASP ASP A A 46 46 . -17.470 6.112  7.110   1.00 18.19 1 . O ? 
ATOM   353 OD2 OD2 . ASP ASP ASP A A 46 46 . -19.526 6.433  6.435   1.00 17.90 1 . O ? 
ATOM   354 C   C   . ASP ASP ASP A A 46 46 . -15.898 8.141  5.927   1.00 17.41 1 . C ? 
ATOM   355 O   O   . ASP ASP ASP A A 46 46 . -16.309 8.160  4.764   1.00 15.60 1 . O ? 
ATOM   356 N   N   . ASP ASP ASP A A 47 47 . -14.738 7.562  6.264   1.00 16.81 1 . N ? 
ATOM   357 CA  CA  . ASP ASP ASP A A 47 47 . -13.893 7.048  5.186   1.00 19.83 1 . C ? 
ATOM   358 CB  CB  . ASP ASP ASP A A 47 47 . -12.487 6.734  5.701   1.00 23.02 1 . C ? 
ATOM   359 CG  CG  . ASP ASP ASP A A 47 47 . -11.468 6.576  4.579   1.00 25.06 1 . C ? 
ATOM   360 OD1 OD1 . ASP ASP ASP A A 47 47 . -11.463 7.392  3.632   1.00 29.11 1 . O ? 
ATOM   361 OD2 OD2 . ASP ASP ASP A A 47 47 . -10.667 5.621  4.641   1.00 39.66 1 . O ? 
ATOM   362 C   C   . ASP ASP ASP A A 47 47 . -14.483 5.807  4.527   1.00 20.90 1 . C ? 
ATOM   363 O   O   . ASP ASP ASP A A 47 47 . -14.121 5.503  3.382   1.00 20.24 1 . O ? 
ATOM   364 N   N   . ALA ALA ALA A A 48 48 . -15.376 5.093  5.219   1.00 18.32 1 . N ? 
ATOM   365 CA  CA  . ALA ALA ALA A A 48 48 . -15.982 3.891  4.653   1.00 19.24 1 . C ? 
ATOM   366 CB  CB  . ALA ALA ALA A A 48 48 . -16.786 3.147  5.710   1.00 18.56 1 . C ? 
ATOM   367 C   C   . ALA ALA ALA A A 48 48 . -16.887 4.210  3.471   1.00 20.32 1 . C ? 
ATOM   368 O   O   . ALA ALA ALA A A 48 48 . -17.052 3.367  2.582   1.00 21.92 1 . O ? 
ATOM   369 N   N   . THR THR THR A A 49 49 . -17.499 5.400  3.452   1.00 19.14 1 . N ? 
ATOM   370 CA  CA  . THR THR THR A A 49 49 . -18.345 5.821  2.341   1.00 18.11 1 . C ? 
ATOM   371 CB  CB  . THR THR THR A A 49 49 . -19.792 6.050  2.807   1.00 19.13 1 . C ? 
ATOM   372 OG1 OG1 . THR THR THR A A 49 49 . -19.836 7.103  3.782   1.00 17.11 1 . O ? 
ATOM   373 CG2 CG2 . THR THR THR A A 49 49 . -20.367 4.769  3.415   1.00 20.46 1 . C ? 
ATOM   374 C   C   . THR THR THR A A 49 49 . -17.832 7.073  1.637   1.00 17.32 1 . C ? 
ATOM   375 O   O   . THR THR THR A A 49 49 . -18.536 7.610  0.779   1.00 18.64 1 . O ? 
ATOM   376 N   N   . LYS LYS LYS A A 50 50 . -16.628 7.544  1.968   1.00 17.13 1 . N ? 
ATOM   377 CA  CA  . LYS LYS LYS A A 50 50 . -16.053 8.759  1.381   1.00 15.42 1 . C ? 
ATOM   378 CB  CB  . LYS LYS LYS A A 50 50 . -15.597 8.511  -0.064  1.00 16.96 1 . C ? 
ATOM   379 CG  CG  . LYS LYS LYS A A 50 50 . -14.675 7.323  -0.190  1.00 18.36 1 . C ? 
ATOM   380 CD  CD  . LYS LYS LYS A A 50 50 . -13.387 7.522  0.548   1.00 21.57 1 . C ? 
ATOM   381 CE  CE  . LYS LYS LYS A A 50 50 . -12.465 6.313  0.344   1.00 33.99 1 . C ? 
ATOM   382 NZ  NZ  . LYS LYS LYS A A 50 50 . -12.253 6.048  -1.108  1.00 40.03 1 . N ? 
ATOM   383 C   C   . LYS LYS LYS A A 50 50 . -17.040 9.924  1.445   1.00 15.05 1 . C ? 
ATOM   384 O   O   . LYS LYS LYS A A 50 50 . -17.245 10.654 0.473   1.00 15.44 1 . O ? 
ATOM   385 N   N   . THR THR THR A A 51 51 . -17.666 10.090 2.605   1.00 14.12 1 . N ? 
ATOM   386 CA  CA  . THR THR THR A A 51 51 . -18.727 11.076 2.772   1.00 15.24 1 . C ? 
ATOM   387 CB  CB  . THR THR THR A A 51 51 . -20.057 10.386 3.070   1.00 16.10 1 . C ? 
ATOM   388 OG1 OG1 . THR THR THR A A 51 51 . -20.451 9.616  1.925   1.00 16.20 1 . O ? 
ATOM   389 CG2 CG2 . THR THR THR A A 51 51 . -21.135 11.431 3.378   1.00 15.06 1 . C ? 
ATOM   390 C   C   . THR THR THR A A 51 51 . -18.391 12.056 3.887   1.00 11.30 1 . C ? 
ATOM   391 O   O   . THR THR THR A A 51 51 . -18.219 11.652 5.043   1.00 11.62 1 . O ? 
ATOM   392 N   N   . PHE PHE PHE A A 52 52 . -18.309 13.338 3.533   1.00 12.89 1 . N ? 
ATOM   393 CA  CA  . PHE PHE PHE A A 52 52 . -18.248 14.430 4.491   1.00 11.87 1 . C ? 
ATOM   394 CB  CB  . PHE PHE PHE A A 52 52 . -17.414 15.594 3.956   1.00 14.04 1 . C ? 
ATOM   395 CG  CG  . PHE PHE PHE A A 52 52 . -15.971 15.270 3.728   1.00 12.66 1 . C ? 
ATOM   396 CD1 CD1 . PHE PHE PHE A A 52 52 . -15.547 14.679 2.541   1.00 15.15 1 . C ? 
ATOM   397 CE1 CE1 . PHE PHE PHE A A 52 52 . -14.206 14.396 2.327   1.00 11.60 1 . C ? 
ATOM   398 CZ  CZ  . PHE PHE PHE A A 52 52 . -13.276 14.721 3.306   1.00 17.49 1 . C ? 
ATOM   399 CE2 CE2 . PHE PHE PHE A A 52 52 . -13.692 15.315 4.487   1.00 12.29 1 . C ? 
ATOM   400 CD2 CD2 . PHE PHE PHE A A 52 52 . -15.027 15.597 4.692   1.00 13.29 1 . C ? 
ATOM   401 C   C   . PHE PHE PHE A A 52 52 . -19.648 14.950 4.777   1.00 12.22 1 . C ? 
ATOM   402 O   O   . PHE PHE PHE A A 52 52 . -20.530 14.900 3.916   1.00 11.09 1 . O ? 
ATOM   403 N   N   . THR THR THR A A 53 53 . -19.846 15.468 5.990   1.00 12.97 1 . N ? 
ATOM   404 CA  CA  . THR THR THR A A 53 53 . -20.989 16.341 6.247   1.00 12.05 1 . C ? 
ATOM   405 CB  CB  . THR THR THR A A 53 53 . -22.061 15.692 7.133   1.00 12.27 1 . C ? 
ATOM   406 OG1 OG1 . THR THR THR A A 53 53 . -21.652 15.715 8.515   1.00 15.03 1 . O ? 
ATOM   407 CG2 CG2 . THR THR THR A A 53 53 . -22.333 14.270 6.696   1.00 12.84 1 . C ? 
ATOM   408 C   C   . THR THR THR A A 53 53 . -20.506 17.636 6.886   1.00 12.33 1 . C ? 
ATOM   409 O   O   . THR THR THR A A 53 53 . -19.502 17.655 7.604   1.00 12.57 1 . O ? 
ATOM   410 N   N   . VAL VAL VAL A A 54 54 . -21.205 18.727 6.589   1.00 14.81 1 . N ? 
ATOM   411 CA  CA  . VAL VAL VAL A A 54 54 . -20.989 19.999 7.273   1.00 11.67 1 . C ? 
ATOM   412 CB  CB  . VAL VAL VAL A A 54 54 . -20.232 21.024 6.406   1.00 15.09 1 . C ? 
ATOM   413 CG1 CG1 . VAL VAL VAL A A 54 54 . -20.938 21.268 5.054   1.00 17.08 1 . C ? 
ATOM   414 CG2 CG2 . VAL VAL VAL A A 54 54 . -20.040 22.322 7.152   1.00 16.91 1 . C ? 
ATOM   415 C   C   . VAL VAL VAL A A 54 54 . -22.345 20.533 7.700   1.00 14.80 1 . C ? 
ATOM   416 O   O   . VAL VAL VAL A A 54 54 . -23.292 20.555 6.907   1.00 14.44 1 . O ? 
ATOM   417 N   N   . THR THR THR A A 55 55 . -22.446 20.951 8.957   1.00 14.70 1 . N ? 
ATOM   418 CA  CA  . THR THR THR A A 55 55 . -23.731 21.351 9.509   1.00 14.31 1 . C ? 
ATOM   419 CB  CB  . THR THR THR A A 55 55 . -24.234 20.305 10.504  1.00 17.31 1 . C ? 
ATOM   420 OG1 OG1 . THR THR THR A A 55 55 . -24.438 19.065 9.812   1.00 18.25 1 . O ? 
ATOM   421 CG2 CG2 . THR THR THR A A 55 55 . -25.552 20.737 11.129  1.00 19.67 1 . C ? 
ATOM   422 C   C   . THR THR THR A A 55 55 . -23.582 22.707 10.174  1.00 19.20 1 . C ? 
ATOM   423 O   O   . THR THR THR A A 55 55 . -22.689 22.897 10.999  1.00 18.55 1 . O ? 
ATOM   424 N   N   . GLU GLU GLU A A 56 56 . -24.446 23.641 9.802   1.00 18.97 1 . N ? 
ATOM   425 CA  CA  . GLU GLU GLU A A 56 56 . -24.419 24.978 10.376  1.00 23.82 1 . C ? 
ATOM   426 CB  CB  . GLU GLU GLU A A 56 56 . -25.561 25.814 9.797   1.00 27.26 1 . C ? 
ATOM   427 CG  CG  . GLU GLU GLU A A 56 56 . -25.559 27.255 10.251  1.00 33.57 1 . C ? 
ATOM   428 CD  CD  . GLU GLU GLU A A 56 56 . -24.495 28.070 9.554   1.00 35.91 1 . C ? 
ATOM   429 OE1 OE1 . GLU GLU GLU A A 56 56 . -24.371 27.951 8.314   1.00 42.58 1 . O ? 
ATOM   430 OE2 OE2 . GLU GLU GLU A A 56 56 . -23.786 28.831 10.243  1.00 43.34 1 . O ? 
ATOM   431 C   C   . GLU GLU GLU A A 56 56 . -24.518 24.910 11.902  1.00 23.34 1 . C ? 
ATOM   432 O   O   . GLU GLU GLU A A 56 56 . -25.279 24.109 12.446  1.00 20.11 1 . O ? 
ATOM   433 OXT OXT . GLU GLU GLU A A 56 56 . -23.825 25.630 12.635  1.00 28.25 1 . O ? 
HETATM 434 O   O   . HOH HOH HOH W . 1  1  . -21.843 17.848 10.199  1.00 16.86 1 . O ? 
HETATM 435 O   O   . HOH HOH HOH W . 2  2  . -19.379 12.026 7.667   1.00 14.25 1 . O ? 
HETATM 436 O   O   . HOH HOH HOH W . 3  3  . -17.771 14.839 -8.930  1.00 20.38 1 . O ? 
HETATM 437 O   O   . HOH HOH HOH W . 5  5  . -7.625  9.778  1.237   1.00 27.44 1 . O ? 
HETATM 438 O   O   . HOH HOH HOH W . 6  6  . -27.699 25.233 13.494  1.00 20.37 1 . O ? 
HETATM 439 O   O   . HOH HOH HOH W . 7  7  . -20.324 3.929  7.092   1.00 22.63 1 . O ? 
HETATM 440 O   O   . HOH HOH HOH W . 8  8  . -16.799 25.589 8.375   1.00 32.98 1 . O ? 
HETATM 441 O   O   . HOH HOH HOH W . 9  9  . -16.781 5.979  9.926   1.00 33.01 1 . O ? 
HETATM 442 O   O   . HOH HOH HOH W . 10 10 . -26.606 17.830 9.461   1.00 25.94 1 . O ? 
HETATM 443 O   O   . HOH HOH HOH W . 11 11 . -15.854 20.298 12.889  1.00 26.57 1 . O ? 
HETATM 444 O   O   . HOH HOH HOH W . 12 12 . -32.118 28.081 7.864   1.00 20.53 1 . O ? 
HETATM 445 O   O   . HOH HOH HOH W . 13 13 . -14.511 17.010 18.502  1.00 38.78 1 . O ? 
HETATM 446 O   O   . HOH HOH HOH W . 14 14 . -17.629 11.836 -12.932 1.00 37.26 1 . O ? 
HETATM 447 O   O   . HOH HOH HOH W . 15 15 . -26.895 31.725 2.989   1.00 43.29 1 . O ? 
HETATM 448 O   O   . HOH HOH HOH W . 16 16 . -18.807 8.977  -2.077  1.00 29.29 1 . O ? 
HETATM 449 O   O   . HOH HOH HOH W . 17 17 . -7.231  14.916 -6.810  1.00 25.08 1 . O ? 
HETATM 450 O   O   . HOH HOH HOH W . 18 18 . -2.151  14.536 -6.548  1.00 42.99 1 . O ? 
HETATM 451 O   O   . HOH HOH HOH W . 19 19 . -26.365 29.798 0.000   1.00 32.85 1 . O ? 
# 
_atom_sites.entry_id                    UNNAMED 
_atom_sites.fract_transf_matrix[1][1]   0.022952 
_atom_sites.fract_transf_matrix[1][2]   0.013251 
_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]   0.026503 
_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]   0.020765 
_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      43.569 
_cell.length_b      43.569 
_cell.length_c      48.158 
_cell.angle_alpha   90.000 
_cell.angle_beta    90.000 
_cell.angle_gamma   120.000 
_cell.entry_id      UNNAMED 
# 
_data_extraction.extraction_date   'Fri Nov  8 08:26:49 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 2019-11-19 Time 18:45:30 IST +0530 (1574169330.26 s)                
REMARK PHENIX refinement                                                        
REMARK                                                                          
REMARK ****************** INPUT FILES AND LABELS ****************************** 
REMARK Reflections:                                                             
REMARK   file name      : /backup/Puja/JC/JC2/GB1_VSrepeat/PDB submit/VSXDS_ASCI
REMARK   labels         : ['IMEAN_XDSdataset,SIGIMEAN_XDSdataset']              
REMARK R-free flags:                                                            
REMARK   file name      : /backup/Puja/JC/JC2/GB1_VSrepeat/PDB submit/VSXDS_ASCI
REMARK   label          : FreeR_flag                                            
REMARK   test_flag_value: 0                                                     
REMARK Model file name(s):                                                      
REMARK   /backup/Puja/JC/JC2/GB1_VSrepeat/Final/phenix_refinement_refine_14-coot
REMARK                                                                          
REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* 
REMARK Start: r_work = 0.2220 r_free = 0.2378 bonds = 0.010 angles = 1.525      
REMARK Final: r_work = 0.2190 r_free = 0.2427 bonds = 0.007 angles = 0.856      
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 s: bulk solvent correction and/or (anisotropic) scaling              
REMARK   1 z: refinement of coordinates                                         
REMARK   1 p: refinement of ADPs (Atomic Displacement Parameters)               
REMARK   1 c: refinement of occupancies                                         
REMARK ------------------------------------------------------------------------ 
REMARK  stage       r-work r-free bonds angles b_min b_max b_ave n_water shift  
REMARK       0    : 0.3337 0.3443 0.010  1.53   9.0  59.0  22.3  18      0.000  
REMARK       1_bss: 0.2220 0.2378 0.010  1.53   9.0  58.9  22.3  18      0.000  
REMARK   1 ttarget: 0.2220 0.2378 0.010  1.53   9.0  58.9  22.3  18      0.000  
REMARK       1_nqh: 0.2220 0.2378 0.010  1.53   9.0  58.9  22.3  18      0.000  
REMARK    1_weight: 0.2220 0.2378 0.010  1.53   9.0  58.9  22.3  18      0.000  
REMARK    1_xyzrec: 0.2233 0.2371 0.006  0.77   9.0  58.9  22.3  18      0.065  
REMARK       1_adp: 0.2257 0.2426 0.006  0.77  10.7  55.6  22.8  18      0.065  
REMARK       2_bss: 0.2253 0.2454 0.006  0.77   9.5  54.4  21.6  18      0.065  
REMARK   2 ttarget: 0.2253 0.2454 0.006  0.77   9.5  54.4  21.6  18      0.065  
REMARK   2 datecdl: 0.2253 0.2454 0.006  0.77   9.5  54.4  21.6  18      0.065  
REMARK       2_nqh: 0.2253 0.2454 0.006  0.77   9.5  54.4  21.6  18      0.065  
REMARK   2 realsrl: 0.2267 0.2490 0.008  0.84   9.5  54.4  21.6  18      0.074  
REMARK    2_weight: 0.2267 0.2490 0.008  0.84   9.5  54.4  21.6  18      0.074  
REMARK    2_xyzrec: 0.2255 0.2479 0.007  0.83   9.5  54.4  21.6  18      0.092  
REMARK   2 ealsrl2: 0.2255 0.2479 0.007  0.83   9.5  54.4  21.6  18      0.092  
REMARK       2_adp: 0.2249 0.2466 0.007  0.83  10.0  54.8  22.5  18      0.092  
REMARK       3_bss: 0.2247 0.2450 0.007  0.83   9.8  54.6  22.3  18      0.092  
REMARK   3 ttarget: 0.2247 0.2450 0.007  0.83   9.8  54.6  22.3  18      0.092  
REMARK   3 datecdl: 0.2247 0.2450 0.007  0.84   9.8  54.6  22.3  18      0.092  
REMARK       3_nqh: 0.2247 0.2465 0.007  0.84   9.8  54.6  22.3  18      0.094  
REMARK   3 realsrl: 0.2247 0.2446 0.012  0.96   9.8  54.6  22.3  18      0.092  
REMARK    3_weight: 0.2247 0.2446 0.012  0.96   9.8  54.6  22.3  18      0.092  
REMARK    3_xyzrec: 0.2230 0.2451 0.006  0.85   9.8  54.6  22.3  18      0.049  
REMARK   3 ealsrl2: 0.2230 0.2451 0.006  0.85   9.8  54.6  22.3  18      0.049  
REMARK       3_adp: 0.2195 0.2389 0.006  0.85   9.1  56.3  22.5  18      0.049  
REMARK       4_bss: 0.2199 0.2409 0.006  0.85   8.9  56.1  22.3  18      0.049  
REMARK   4 ttarget: 0.2199 0.2409 0.006  0.85   8.9  56.1  22.3  18      0.049  
REMARK   4 datecdl: 0.2199 0.2409 0.006  0.85   8.9  56.1  22.3  18      0.049  
REMARK       4_nqh: 0.2199 0.2409 0.006  0.85   8.9  56.1  22.3  18      0.049  
REMARK   4 realsrl: 0.2211 0.2458 0.010  0.89   8.9  56.1  22.3  18      0.055  
REMARK    4_weight: 0.2211 0.2458 0.010  0.89   8.9  56.1  22.3  18      0.055  
REMARK    4_xyzrec: 0.2204 0.2430 0.007  0.86   8.9  56.1  22.3  18      0.043  
REMARK   4 ealsrl2: 0.2204 0.2430 0.007  0.86   8.9  56.1  22.3  18      0.043  
REMARK       4_adp: 0.2203 0.2425 0.007  0.86   8.8  56.2  22.4  18      0.043  
REMARK         end: 0.2190 0.2427 0.007  0.86   8.8  56.2  22.4  18      0.043  
REMARK ------------------------------------------------------------------------ 
REMARK MODEL CONTENT.                                                           
REMARK  ELEMENT        ATOM RECORD COUNT   OCCUPANCY SUM                        
REMARK        C                      270          270.00                        
REMARK        O                      115          115.00                        
REMARK        N                       66           66.00                        
REMARK    TOTAL                      451          451.00                        
REMARK -----------------------------------------------------------------------  
REMARK r_free_flags.md5.hexdigest d55414339cb3a67429a2dc5812488752              
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) : 1.730                          
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.298                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.34                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.40                          
REMARK   3   NUMBER OF REFLECTIONS             : 5773                           
REMARK   3   NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5773                       
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.2202                          
REMARK   3   R VALUE            (WORKING SET) : 0.2190                          
REMARK   3   FREE R VALUE                     : 0.2427                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.09                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 236                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE  CCWOR 
REMARK   3     1 20.2994 -  2.1796    1.00     2821   128  0.2153 0.2261   0.92 
REMARK   3     2  2.1796 -  1.7303    0.99     2716   108  0.2300 0.2999   0.90 
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)     : 0.12             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.84            
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   0.039    439                                  
REMARK   3   ANGLE     :  0.856   6.056    598                                  
REMARK   3   CHIRALITY :  0.050   0.179     71                                  
REMARK   3   PLANARITY :  0.004   0.014     77                                  
REMARK   3   DIHEDRAL  : 14.442 162.705    253                                  
REMARK   3   MIN NONBONDED DISTANCE : 2.243                                     
REMARK   3                                                                      
REMARK   3  MOLPROBITY STATISTICS.                                              
REMARK   3   ALL-ATOM CLASHSCORE : 5.95                                         
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 : 19.23                                                   
REMARK   3   RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.48                             
REMARK   3   ATOMS          NUMBER OF ATOMS                                     
REMARK   3                    ISO.  ANISO.                                      
REMARK   3    ALL         :    451       0                                      
REMARK   3    ALL (NO H)  :    451       0                                      
REMARK   3    SOLVENT     :     18       0                                      
REMARK   3    NON-SOLVENT :    433       0                                      
REMARK   3    HYDROGENS   :      0       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(DVA)SLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE' 
_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        0.230 
_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              ? 
# 
_refine.entry_id                                 UNNAMED 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_d_res_high                            1.7300 
_refine.ls_d_res_low                             20.2980 
_refine.pdbx_ls_sigma_F                          1.340 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.ls_percent_reflns_obs                    99.4000 
_refine.ls_number_reflns_obs                     5773 
_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                          0.2202 
_refine.ls_R_factor_R_work                       0.2190 
_refine.ls_wR_factor_R_work                      ? 
_refine.ls_R_factor_R_free                       0.2427 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_percent_reflns_R_free                 4.0900 
_refine.ls_number_reflns_R_free                  236 
_refine.ls_number_reflns_R_work                  5537 
_refine.ls_R_factor_R_free_error                 ? 
_refine.B_iso_mean                               22.4269 
_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                            0.1200 
_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                                56.180 
_refine.B_iso_min                                8.850 
_refine.pdbx_overall_phase_error                 19.8400 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
# 
_refine_hist.cycle_id                     final 
_refine_hist.pdbx_refine_id               'X-RAY DIFFRACTION' 
_refine_hist.d_res_high                   1.73 
_refine_hist.d_res_low                    20.30 
_refine_hist.pdbx_number_atoms_ligand     0 
_refine_hist.number_atoms_solvent         18 
_refine_hist.number_atoms_total           451 
_refine_hist.pdbx_number_residues_total   56 
_refine_hist.pdbx_B_iso_mean_solvent      28.36 
# 
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           439 0.007  ? ? ? 
'X-RAY DIFFRACTION' f_angle_d          598 0.856  ? ? ? 
'X-RAY DIFFRACTION' f_chiral_restr     71  0.050  ? ? ? 
'X-RAY DIFFRACTION' f_plane_restr      77  0.004  ? ? ? 
'X-RAY DIFFRACTION' f_dihedral_angle_d 253 14.442 ? ? ? 
# 
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 
1.7303 2.1796  2 99.0000  2716 ? 0.2300 0.2999 ? 108 0.0000 2824 ? 'X-RAY DIFFRACTION' 
2.1796 20.2994 2 100.0000 2821 ? 0.2153 0.2261 ? 128 0.0000 2949 ? '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             37.730 
_reflns.d_resolution_high            1.730 
_reflns.number_obs                   5814 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         99.700 
_reflns.pdbx_Rmerge_I_obs            0.045 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        39.500 
_reflns.B_iso_Wilson_estimate        19.230 
_reflns.pdbx_redundancy              16.100 
_reflns.pdbx_Rrim_I_all              0.046 
_reflns.pdbx_Rpim_I_all              0.011 
_reflns.pdbx_CC_half                 1.000 
_reflns.pdbx_netI_over_av_sigmaI     ? 
_reflns.pdbx_number_measured_all     93326 
_reflns.pdbx_scaling_rejects         3 
_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 1.730 1.760  ? 3221 296 ? 0.333 ? ? ? 10.900 ? 5.500  ? ? ? ? ? ? 95.100 0.350 0.103 0.976 ? 
1 2 8.990 37.730 ? 648  57  ? 0.028 ? ? ? 11.400 ? 67.100 ? ? ? ? ? ? 99.600 0.030 0.008 0.999 ? 
# 
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 Aimless     0.5.21      10/12/15       program 'Phil Evans'    ?                        
'data scaling'    http://www.mrc-lmb.cam.ac.uk/harry/pre/aimless.html ?   
2 PHENIX      1.10.1_2155 ?              package 'Paul D. Adams' PDAdams@lbl.gov          
refinement        http://www.phenix-online.org/                       C++ 
3 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 
# 
