data_1URL

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   1URL       
PDBE  EBI-13865  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    1URL
_pdbx_vrpt_summary.PDB_deposition_date         2003-10-31
_pdbx_vrpt_summary.PDB_revision_number         6
_pdbx_vrpt_summary.PDB_revision_date           2023-12-13
_pdbx_vrpt_summary.report_creation_date        2023-12-09:15:11
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      SIALOADHESIN  
2  polymer      ALA-GLY-HIS-THR-TRP-GLY-HIA  
3  non-polymer  "N-acetyl-alpha-neuraminic acid"  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.4  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
4  RSRZ_outliers_percent         
5  R_value_R_free                
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
 1  1  1   7.72  141614     ?     ?  
 2  2  1   9.35    4398  2.40  2.40  
 3  1  2   1.88  138981     ?     ?  
 4  2  2   0.97    4318  2.40  2.40  
 5  1  3  75.87  138945     ?     ?  
 6  2  3  88.24    4319  2.40  2.40  
 7  1  4  18.39  127900     ?     ?  
 8  2  4  17.21    3811  2.40  2.40  
 9  1  5  19.18  130704     ?     ?  
10  2  5  27.80    3907  2.40  2.40  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
 1  3  2  A  1  1  A    3.49  
 2  4  2  A  1  1  A    2.85  
 3  5  3  A  1  1  A   75.87  
 4  6  3  A  1  1  A   88.24  
 5  7  4  A  1  1  A   16.90  
 6  8  4  A  1  1  A   15.35  
 7  3  2  B  1  2  B    0.00  
 8  4  2  B  1  2  B    0.00  
 9  5  3  B  1  2  B  100.00  
10  6  3  B  1  2  B  100.00  
11  7  4  B  1  2  B  100.00  
12  8  4  B  1  2  B  100.00  
#
loop_
_pdbx_vrpt_summary_entity_geometry.ordinal
_pdbx_vrpt_summary_entity_geometry.PDB_model_num
_pdbx_vrpt_summary_entity_geometry.entity_id
_pdbx_vrpt_summary_entity_geometry.label_asym_id
_pdbx_vrpt_summary_entity_geometry.auth_asym_id
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
1  1  1  A  A  0.61  0.38  944  1279  
2  1  2  B  B  1.03  0.61   34    45  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  5.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.95
_pdbx_vrpt_summary_geometry.clashscore                     21.62
_pdbx_vrpt_summary_geometry.num_H_reduce                   957
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 978
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.39
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1324
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.63
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 104.509
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            56.601
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         42.101
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.08(2.39A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        4169
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.259
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.342
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.490
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.324
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.933
_pdbx_vrpt_summary_diffraction.DCC_R                     0.22
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.27
_pdbx_vrpt_summary_diffraction.EDS_R                     0.23
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.40
_pdbx_vrpt_summary_diffraction.EDS_res_low               28.74
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[33.513,38.867,62.499,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.645
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 10.15% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         1
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         86.46
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      224
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.37
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     6.50
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.40
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        28.74
_pdbx_vrpt_summary_diffraction.PDB_R                     0.23
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.27
#
loop_
_pdbx_vrpt_model_instance.id
_pdbx_vrpt_model_instance.PDB_model_num
_pdbx_vrpt_model_instance.entity_id
_pdbx_vrpt_model_instance.label_asym_id
_pdbx_vrpt_model_instance.label_seq_id
_pdbx_vrpt_model_instance.label_comp_id
_pdbx_vrpt_model_instance.auth_asym_id
_pdbx_vrpt_model_instance.auth_seq_id
_pdbx_vrpt_model_instance.label_alt_id
_pdbx_vrpt_model_instance.PDB_ins_code
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_mogul_bond_outliers
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
  1  1  1  A    1  THR  A     1  .  ?        ?     ?     ?     ?  
  2  1  1  A    2  TRP  A     2  .  ?        ?     ?     ?     ?  
  3  1  1  A    3  GLY  A     3  .  ?        ?     ?     ?     ?  
  4  1  1  A    4  VAL  A     4  .  ?        ?     ?     ?     ?  
  5  1  1  A    5  SER  A     5  .  ?        1     ?     ?     ?  
  6  1  1  A    6  SER  A     6  .  ?        ?     ?     ?     ?  
  7  1  1  A    7  PRO  A     7  .  ?        1     ?     ?     ?  
  8  1  1  A    8  LYS  A     8  .  ?        ?     ?     ?     ?  
  9  1  1  A    9  ASN  A     9  .  ?        ?     ?     ?     ?  
 10  1  1  A   10  VAL  A    10  .  ?        1     ?     ?     ?  
 11  1  1  A   11  GLN  A    11  .  ?        1     ?     ?     ?  
 12  1  1  A   12  GLY  A    12  .  ?        ?     ?     ?     ?  
 13  1  1  A   13  LEU  A    13  .  ?        ?     ?     ?     ?  
 14  1  1  A   14  SER  A    14  .  ?        ?     ?     ?     ?  
 15  1  1  A   15  GLY  A    15  .  ?        ?     ?     ?     ?  
 16  1  1  A   16  SER  A    16  .  ?        1     ?     ?     ?  
 17  1  1  A   17  CYS  A    17  .  ?        1     ?     ?     ?  
 18  1  1  A   18  LEU  A    18  .  ?        1     ?     ?     ?  
 19  1  1  A   19  LEU  A    19  .  ?        2     ?     ?     ?  
 20  1  1  A   20  ILE  A    20  .  ?        ?     ?     ?     ?  
 21  1  1  A   21  PRO  A    21  .  ?        1     ?     ?     ?  
 22  1  1  A   22  CYS  A    22  .  ?        1     ?     ?     ?  
 23  1  1  A   23  ILE  A    23  .  ?        1     ?     ?     ?  
 24  1  1  A   24  PHE  A    24  .  ?        ?     ?     ?     ?  
 25  1  1  A   25  SER  A    25  .  ?        ?     ?     ?     ?  
 26  1  1  A   26  TYR  A    26  .  ?        2     ?     ?     ?  
 27  1  1  A   27  PRO  A    27  .  ?        ?     ?     ?     ?  
 28  1  1  A   28  ALA  A    28  .  ?        2     ?     ?     ?  
 29  1  1  A   29  ASP  A    29  .  ?        ?     ?     ?     ?  
 30  1  1  A   30  VAL  A    30  .  ?        2     ?     ?     ?  
 31  1  1  A   31  PRO  A    31  .  ?        2     ?     ?     ?  
 32  1  1  A   32  VAL  A    32  .  ?        2     ?     ?     ?  
 33  1  1  A   33  SER  A    33  .  ?        ?     ?     ?     ?  
 34  1  1  A   34  ASN  A    34  .  ?        ?     ?     ?     ?  
 35  1  1  A   35  GLY  A    35  .  ?        ?     ?     ?     ?  
 36  1  1  A   36  ILE  A    36  .  ?        3     ?     ?     ?  
 37  1  1  A   37  THR  A    37  .  ?        1     ?     ?     ?  
 38  1  1  A   38  ALA  A    38  .  ?        2     ?     ?     ?  
 39  1  1  A   39  ILE  A    39  .  ?        ?     ?     ?     ?  
 40  1  1  A   40  TRP  A    40  .  ?        2     ?     ?     ?  
 41  1  1  A   41  TYR  A    41  .  ?        ?     ?     ?     ?  
 42  1  1  A   42  TYR  A    42  .  ?        ?     ?     ?     ?  
 43  1  1  A   43  ASP  A    43  .  ?        ?     ?     ?     ?  
 44  1  1  A   44  TYR  A    44  .  ?        ?     ?     ?     ?  
 45  1  1  A   45  SER  A    45  .  ?        ?     ?     ?     ?  
 46  1  1  A   46  GLY  A    46  .  ?        ?     ?     ?     ?  
 47  1  1  A   47  LYS  A    47  .  ?        1     ?     ?     ?  
 48  1  1  A   48  ARG  A    48  .  ?        4     ?     ?     ?  
 49  1  1  A   49  GLN  A    49  .  ?        ?     ?     ?     ?  
 50  1  1  A   50  VAL  A    50  .  ?        ?     ?     ?     ?  
 51  1  1  A   51  VAL  A    51  .  ?        ?     ?     ?     ?  
 52  1  1  A   52  ILE  A    52  .  ?        3     ?     ?     ?  
 53  1  1  A   53  HIS  A    53  .  ?        ?     ?     ?     ?  
 54  1  1  A   54  SER  A    54  .  ?        ?     ?     ?     ?  
 55  1  1  A   55  GLY  A    55  .  ?        ?     ?     ?     ?  
 56  1  1  A   56  ASP  A    56  .  ?        ?     ?     ?     ?  
 57  1  1  A   57  PRO  A    57  .  ?        1     ?     ?     ?  
 58  1  1  A   58  LYS  A    58  .  ?        ?     ?     ?     ?  
 59  1  1  A   59  LEU  A    59  .  ?        ?     ?     ?     ?  
 60  1  1  A   60  VAL  A    60  .  ?        1     ?     ?     ?  
 61  1  1  A   61  ASP  A    61  .  ?        1     ?     ?     ?  
 62  1  1  A   62  LYS  A    62  .  ?        4     ?     ?     ?  
 63  1  1  A   63  ARG  A    63  .  ?        ?     ?     ?     ?  
 64  1  1  A   64  PHE  A    64  .  ?        ?     ?     ?     ?  
 65  1  1  A   65  ARG  A    65  .  ?        5     ?     ?     ?  
 66  1  1  A   66  GLY  A    66  .  ?        ?     ?     ?     ?  
 67  1  1  A   67  ARG  A    67  .  ?        1     ?     ?     ?  
 68  1  1  A   68  ALA  A    68  .  ?        ?     ?     ?     ?  
 69  1  1  A   69  GLU  A    69  .  ?        ?     ?     ?     ?  
 70  1  1  A   70  LEU  A    70  .  ?        1     ?     ?     ?  
 71  1  1  A   71  MET  A    71  .  ?        1     ?     ?     ?  
 72  1  1  A   72  GLY  A    72  .  ?        ?     ?     ?     ?  
 73  1  1  A   73  ASN  A    73  .  ?        1     ?     ?     ?  
 74  1  1  A   74  MET  A    74  .  ?        ?     ?     ?     ?  
 75  1  1  A   75  ASP  A    75  .  ?        ?     ?     ?     ?  
 76  1  1  A   76  HIS  A    76  .  ?        1     ?     ?     ?  
 77  1  1  A   77  LYS  A    77  .  ?        3     ?     ?     ?  
 78  1  1  A   78  VAL  A    78  .  ?        1     ?     ?     ?  
 79  1  1  A   79  CYS  A    79  .  ?        1     ?     ?     ?  
 80  1  1  A   80  ASN  A    80  .  ?        1     ?     ?     ?  
 81  1  1  A   81  LEU  A    81  .  ?        ?     ?     ?     ?  
 82  1  1  A   82  LEU  A    82  .  ?        ?     ?     ?     ?  
 83  1  1  A   83  LEU  A    83  .  ?        ?     ?     ?     ?  
 84  1  1  A   84  LYS  A    84  .  ?        ?     ?     ?     ?  
 85  1  1  A   85  ASP  A    85  .  ?        ?     ?     ?     ?  
 86  1  1  A   86  LEU  A    86  .  ?        ?     ?     ?     ?  
 87  1  1  A   87  LYS  A    87  .  ?        1     ?     ?     ?  
 88  1  1  A   88  PRO  A    88  .  ?        ?     ?     ?     ?  
 89  1  1  A   89  GLU  A    89  .  ?        ?     ?     ?     ?  
 90  1  1  A   90  ASP  A    90  .  ?        1     ?     ?     ?  
 91  1  1  A   91  SER  A    91  .  ?        1     ?     ?     ?  
 92  1  1  A   92  GLY  A    92  .  ?        ?     ?     ?     ?  
 93  1  1  A   93  THR  A    93  .  ?        ?     ?     ?     ?  
 94  1  1  A   94  TYR  A    94  .  ?        ?     ?     ?     ?  
 95  1  1  A   95  ASN  A    95  .  ?        ?     ?     ?     ?  
 96  1  1  A   96  PHE  A    96  .  ?        2     ?     ?     ?  
 97  1  1  A   97  ARG  A    97  .  ?        ?     ?     ?     ?  
 98  1  1  A   98  PHE  A    98  .  ?        2     ?     ?     ?  
 99  1  1  A   99  GLU  A    99  .  ?        ?     ?     ?     ?  
100  1  1  A  100  ILE  A   100  .  ?        2     ?     ?     ?  
101  1  1  A  101  SER  A   101  .  ?        1     ?     ?     ?  
102  1  1  A  102  ASP  A   102  .  ?        ?     ?     ?     ?  
103  1  1  A  103  SER  A   103  .  ?        ?     ?     ?     ?  
104  1  1  A  104  ASN  A   104  .  ?        1     ?     ?     ?  
105  1  1  A  105  ARG  A   105  .  ?        ?     ?     ?     ?  
106  1  1  A  106  TRP  A   106  .  ?        ?     ?     ?     ?  
107  1  1  A  107  LEU  A   107  .  ?        2     ?     ?     ?  
108  1  1  A  108  ASP  A   108  .  ?        ?     ?     ?     ?  
109  1  1  A  109  VAL  A   109  .  ?        ?     ?     ?     ?  
110  1  1  A  110  LYS  A   110  .  ?        ?     ?     ?     ?  
111  1  1  A  111  GLY  A   111  .  ?        ?     ?     ?     ?  
112  1  1  A  112  THR  A   112  .  ?        ?     ?     ?     ?  
113  1  1  A  113  THR  A   113  .  ?        ?     ?     ?     ?  
114  1  1  A  114  VAL  A   114  .  ?        1     ?     ?     ?  
115  1  1  A  115  THR  A   115  .  ?        1     ?     ?     ?  
116  1  1  A  116  VAL  A   116  .  ?        ?     ?     ?     ?  
117  1  1  A  117  THR  A   117  .  ?        ?     ?     ?     ?  
118  1  1  A  118  THR  A   118  .  ?        ?     ?     ?     ?  
119  1  2  B    2  GLY  B     2  .  ?        ?     ?     ?     ?  
120  1  2  B    3  HIS  B     3  .  ?        ?     ?     ?     ?  
121  1  2  B    4  THR  B     4  .  ?        ?     ?     ?     ?  
122  1  2  B    5  TRP  B     5  .  ?        ?     ?     ?     ?  
123  1  2  B    6  GLY  B     6  .  ?        ?     ?     ?     ?  
124  1  2  B    7  HIA  B     7  .  ?        4     1     1     2  
125  1  3  C    .  SIA  B  1004  .  ?        2     1     1     2  
126  1  4  D    .  HOH  A  2001  .  ?        ?     ?     ?     ?  
127  1  4  D    .  HOH  A  2002  .  ?        ?     ?     ?     ?  
128  1  4  D    .  HOH  A  2003  .  ?        ?     ?     ?     ?  
129  1  4  D    .  HOH  A  2004  .  ?        ?     ?     ?     ?  
130  1  4  D    .  HOH  A  2005  .  ?        ?     ?     ?     ?  
131  1  4  D    .  HOH  A  2006  .  ?        ?     ?     ?     ?  
132  1  4  D    .  HOH  A  2007  .  ?        ?     ?     ?     ?  
133  1  4  D    .  HOH  A  2008  .  ?        ?     ?     ?     ?  
134  1  4  D    .  HOH  A  2009  .  ?        ?     ?     ?     ?  
135  1  4  D    .  HOH  A  2010  .  ?        ?     ?     ?     ?  
136  1  4  D    .  HOH  A  2011  .  ?        ?     ?     ?     ?  
137  1  4  D    .  HOH  A  2012  .  ?        1     ?     ?     ?  
138  1  4  D    .  HOH  A  2013  .  ?        1     ?     ?     ?  
139  1  4  D    .  HOH  A  2014  .  ?        ?     ?     ?     ?  
140  1  4  D    .  HOH  A  2015  .  ?        ?     ?     ?     ?  
141  1  4  D    .  HOH  A  2016  .  ?        ?     ?     ?     ?  
142  1  4  D    .  HOH  A  2017  .  ?        ?     ?     ?     ?  
143  1  4  D    .  HOH  A  2018  .  ?        ?     ?     ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.flippable_sidechain
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.OWAB
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  p             ?       ?  ?           ?     9   37.110     7  0.76    10  0.59  molprobity  1.000  
  2    2  m95       -77.2   142.5  Favored     ?    10   36.570    16  0.58    23  0.51  molprobity  1.000  
  3    3  ?         172.2   174.3  Favored     ?     3   28.470     4  0.48     5  0.47  molprobity  1.000  
  4    4  t        -146.7   132.8  Favored     ?     9   27.330     7  0.32    10  0.59  molprobity  1.000  
  5    5  m        -111.3   121.6  Favored     ?     5   29.340     6  0.32     8  0.49  molprobity  1.000  
  6    6  p        -158.2   157.8  Favored     ?     5   29.000     6  0.50     9  0.75  molprobity  1.000  
  7    7  Cg_endo   -65.3   154.5  Favored     ?     7   34.160     8  0.28    11  0.58  molprobity  1.000  
  8    8  tttt      -80.8   -32.2  Favored     ?    13   39.170     9  0.40    11  0.46  molprobity  1.000  
  9    9  m-20     -136.1   144.7  Favored     ?     6   45.760     8  0.30    11  0.44  molprobity  1.000  
 10   10  t        -148.2   139.0  Favored     ?     9   42.520     7  0.64    10  0.73  molprobity  1.000  
 11   11  mt-30    -125.0   136.6  Favored     ?     8   53.630     9  0.31    12  0.65  molprobity  1.000  
 12   12  ?        -137.6   162.7  Favored     ?     3   48.360     4  0.32     5  0.57  molprobity  1.000  
 13   13  mt        -88.6   139.5  Favored     ?    11   49.130     8  0.23    11  0.69  molprobity  1.000  
 14   14  t         -59.3   143.4  Favored     ?     5   44.820     6  0.31     8  0.87  molprobity  1.000  
 15   15  ?          86.7   -31.4  Favored     ?     3   44.570     4  0.20     5  0.28  molprobity  1.000  
 16   16  t         -78.8  -149.6  OUTLIER     ?     5   42.260     6  0.20     8  0.24  molprobity  1.000  
 17   17  p        -141.1   164.2  Favored     ?     5   34.890     6  0.25     8  0.47  molprobity  1.000  
 18   18  tp       -138.3   139.7  Favored     ?    11   34.110     8  0.26    11  0.52  molprobity  1.000  
 19   19  tm?      -123.4   121.8  Favored     ?    11   31.000     8  0.32    11  0.88  molprobity  1.000  
 20   20  mt       -101.9   104.2  Favored     ?    11   28.130     8  0.38    12  0.80  molprobity  1.000  
 21   21  Cg_endo   -59.1   143.0  Favored     ?     7   31.100     8  0.32    11  0.52  molprobity  1.000  
 22   22  t        -159.6   133.1  Favored     ?     4   29.920     6  0.37     8  0.81  molprobity  1.000  
 23   23  pt       -140.1   142.8  Favored     ?    11   32.370     8  0.24    11  0.66  molprobity  1.000  
 24   24  p90      -128.0   158.8  Favored     ?     9   41.320    12  0.36    16  0.28  molprobity  1.000  
 25   25  p        -140.9   154.9  Favored     ?     5   53.950     6  0.46     8  0.33  molprobity  1.000  
 26   26  p90      -149.2   151.5  Favored     ?     9   66.390    13  0.27    19  0.53  molprobity  1.000  
 27   27  Cg_exo    -46.0   133.4  Favored     ?     7   75.600     8  0.21    11  0.70  molprobity  1.000  
 28   28  ?         -57.8   -14.2  Favored     ?     5   85.770     5  0.17     7  0.14  molprobity  1.000  
 29   29  m-20      -58.9   -28.9  Favored     ?     4   93.540     8  0.26    11  1.13  molprobity  1.000  
 30   30  p           0.6   133.7  OUTLIER     ?     9  101.340     7  0.34    11  1.54  molprobity  1.000  
 31   31  Cg_endo   -97.1   157.6  Allowed     ?     7  103.620     8  0.36    11  1.15  molprobity  1.000  
 32   32  t        -142.2    77.2  Allowed     ?     9  103.260     7  0.34    10  0.57  molprobity  1.000  
 33   33  ?        -143.3   -27.3  Allowed     ?     1  101.380     4  0.48     5  0.33  molprobity  1.000  
 34   34  ?         -73.0   -14.8  Favored     ?     1   97.210     4  0.29     5  0.84  molprobity  1.000  
 35   35  ?          70.3    11.6  Favored     ?     3   86.850     4  0.14     5  0.79  molprobity  1.000  
 36   36  tp         46.7   107.3  OUTLIER     ?    11   73.580     8  0.31    11  0.64  molprobity  1.000  
 37   37  m         -99.3   114.2  Favored     ?     7   61.210     7  0.25    10  0.65  molprobity  1.000  
 38   38  ?         -94.0   141.2  Favored     ?     5   46.310     5  0.35     7  0.42  molprobity  1.000  
 39   39  mt       -148.5   128.6  Favored     ?    11   38.140     8  0.27    11  0.79  molprobity  1.000  
 40   40  m95      -103.1   142.5  Favored     ?    10   29.040    16  0.42    23  0.40  molprobity  1.000  
 41   41  m-85     -122.1   155.9  Favored     ?     9   32.610    13  0.63    18  0.59  molprobity  1.000  
 42   42  t80      -128.5   126.1  Favored     ?     9   27.130    13  0.49    18  0.50  molprobity  1.000  
 43   43  t0         60.9    46.9  Favored     ?     4   37.030     8  0.26    11  0.45  molprobity  1.000  
 44   44  t80       -44.4   -39.5  Favored     ?     9   35.810    13  0.30    18  0.56  molprobity  1.000  
 45   45  m         -76.6   -38.8  Favored     ?     5   38.450     6  0.44     8  0.57  molprobity  1.000  
 46   46  ?         -85.7  -111.3  Allowed     ?     3   37.680     4  0.33     5  0.53  molprobity  1.000  
 47   47  mttt      -70.4   -14.5  Favored     ?    13   47.280     9  0.35    11  0.66  molprobity  1.000  
 48   48  ttm180     35.9    81.0  OUTLIER     ?    13   39.610    11  0.25    14  0.61  molprobity  1.000  
 49   49  mt-30    -103.3   147.7  Favored     ?     8   37.840     9  0.32    12  0.44  molprobity  1.000  
 50   50  t         -83.3   128.6  Favored     ?     9   34.250     7  0.29    10  0.50  molprobity  1.000  
 51   51  t         -94.5   -35.6  Favored     ?     9   33.200     7  0.36    10  0.55  molprobity  1.000  
 52   52  pt       -154.5   162.7  Allowed     ?    11   40.580     8  0.28    11  0.97  molprobity  1.000  
 53   53  t-80     -160.1   102.2  Allowed     ?     7   47.780    11  0.22    15  0.34  molprobity  1.000  
 54   54  p         -60.2   -25.2  Favored     ?     5   54.450     6  0.34     8  0.34  molprobity  1.000  
 55   55  ?         -61.9   -74.7  Allowed     ?     3   62.030     4  0.24     5  0.91  molprobity  1.000  
 56   56  p-10     -146.4   122.2  Favored     ?     4   68.910     8  0.19    12  0.60  molprobity  1.000  
 57   57  Cg_endo   -66.1   -10.7  Favored     ?     7   65.830     8  0.25    11  0.73  molprobity  1.000  
 58   58  pttp      -64.1   -11.4  Favored     ?    13   64.040     9  0.34    11  0.53  molprobity  1.000  
 59   59  mt        -90.0    -6.9  Favored     ?    11   61.530     8  0.24    11  0.48  molprobity  1.000  
 60   60  t         -72.9   136.2  Favored     ?     9   55.160     7  0.38    10  0.61  molprobity  1.000  
 61   61  t0        -70.9   140.0  Favored     ?     4   61.640     8  0.29    11  0.37  molprobity  1.000  
 62   62  mmtt      -50.8   -24.7  Favored     ?    13   63.380     9  0.30    11  0.64  molprobity  1.000  
 63   63  ttt180    -62.9   -38.3  Favored     ?    13   51.840    11  0.26    14  0.60  molprobity  1.000  
 64   64  m-85     -102.7    -4.0  Favored     ?     9   49.590    12  0.55    16  0.49  molprobity  1.000  
 65   65  tpp85     -47.8   127.6  Favored     ?    13   61.740    11  0.24    14  0.41  molprobity  1.000  
 66   66  ?          57.9     8.4  Favored     ?     3   47.540     4  0.27     5  0.47  molprobity  1.000  
 67   67  mtp-105  -113.6    -2.0  Favored     ?    13   42.350    11  0.21    14  0.52  molprobity  1.000  
 68   68  ?        -137.7   154.2  Favored     ?     5   41.080     5  0.30     7  0.45  molprobity  1.000  
 69   69  tt0      -155.8   144.8  Favored     ?     6   49.500     9  0.53    12  0.59  molprobity  1.000  
 70   70  tp        -90.4   113.7  Favored     ?    11   46.780     8  0.31    11  0.56  molprobity  1.000  
 71   71  mmm      -101.9    66.3  Allowed     ?     9   53.170     8  0.39    10  0.80  molprobity  1.000  
 72   72  ?        -137.9   178.6  Favored     ?     3   61.550     4  0.24     5  0.87  molprobity  1.000  
 73   73  OUTLIER  -141.0   105.6  Favored     1     6   69.760     8  0.34    11  0.54  molprobity  1.000  
 74   74  ptp       -52.5   -31.8  Favored     ?     9   73.820     8  0.51    10  0.62  molprobity  1.000  
 75   75  m-20      -73.9    -6.8  Favored     ?     4   71.720     8  0.40    11  0.49  molprobity  1.000  
 76   76  m170     -122.7    -6.8  Favored     1     7   57.410    11  0.20    15  0.50  molprobity  1.000  
 77   77  mttp       69.5    41.2  Allowed     ?    13   45.540     9  0.38    11  0.52  molprobity  1.000  
 78   78  t        -102.7   131.3  Favored     ?     9   34.360     7  0.35    10  0.50  molprobity  1.000  
 79   79  p        -128.4    23.9  Favored     ?     4   30.480     6  0.42     8  0.68  molprobity  1.000  
 80   80  m-20      -45.5   133.1  Favored     ?     6   30.150     8  0.20    11  0.49  molprobity  1.000  
 81   81  tp       -107.6   122.8  Favored     ?    11   20.830     8  0.34    11  0.42  molprobity  1.000  
 82   82  tp       -103.3   127.9  Favored     ?    11   25.630     8  0.35    11  0.49  molprobity  1.000  
 83   83  mt       -108.0   119.4  Favored     ?    11   30.840     8  0.28    11  0.64  molprobity  1.000  
 84   84  mttt      -96.0   145.1  Favored     ?    13   39.190     9  0.34    11  0.71  molprobity  1.000  
 85   85  t70        46.5    73.4  Allowed     ?     4   45.690     8  0.26    11  0.50  molprobity  1.000  
 86   86  mt        -61.1   153.7  Favored     ?    11   42.890     8  0.27    11  1.02  molprobity  1.000  
 87   87  mttm     -148.0   159.8  Favored     ?    13   47.380     9  0.30    12  0.91  molprobity  1.000  
 88   88  Cg_exo    -58.2   -36.8  Favored     ?     7   45.550     8  0.23    11  0.51  molprobity  1.000  
 89   89  mp0       -58.7   -19.5  Favored     ?     6   54.190     9  0.30    12  0.48  molprobity  1.000  
 90   90  m-20      -73.7   -10.0  Favored     ?     4   45.950     8  0.28    11  0.51  molprobity  1.000  
 91   91  m         -62.8   149.6  Favored     ?     5   39.510     6  0.25     8  0.40  molprobity  1.000  
 92   92  ?         139.6  -164.2  Favored     ?     3   33.830     4  0.32     5  0.39  molprobity  1.000  
 93   93  m        -110.1   142.5  Favored     ?     7   31.750     7  0.28    10  0.75  molprobity  1.000  
 94   94  m-85     -122.8   134.0  Favored     ?     9   26.540    13  0.46    18  0.46  molprobity  1.000  
 95   95  m120     -128.5   137.6  Favored     ?     6   25.550     8  0.54    11  0.52  molprobity  1.000  
 96   96  t80       -93.3   151.4  Favored     ?     9   31.150    12  0.67    16  0.61  molprobity  1.000  
 97   97  tpp180   -141.9   143.0  Favored     ?    13   39.540    11  0.33    14  0.48  molprobity  1.000  
 98   98  p90      -144.8   141.8  Favored     ?     9   49.530    12  0.71    16  0.28  molprobity  1.000  
 99   99  mt-10    -129.0   119.2  Favored     ?     6   63.450     9  0.31    12  0.57  molprobity  1.000  
100  100  mt        -93.7   -35.4  Favored     ?    11   73.460     8  0.24    11  0.76  molprobity  1.000  
101  101  t        -147.1   171.4  Favored     ?     5   82.050     6  0.24     8  0.27  molprobity  1.000  
102  102  m-20      -55.9   -53.0  Favored     ?     4   88.520     8  0.21    11  0.31  molprobity  1.000  
103  103  p         -97.9    32.7  Favored     ?     5   84.790     6  0.43     8  0.32  molprobity  1.000  
104  104  m120     -148.5    68.2  Allowed     1     6   73.180     8  0.24    11  0.72  molprobity  1.000  
105  105  mtp-105  -121.2   155.1  Favored     ?    13   66.030    11  0.32    14  0.62  molprobity  1.000  
106  106  t-105    -148.1   142.5  Favored     ?    10   37.110    16  0.41    23  0.36  molprobity  1.000  
107  107  tt       -125.2   132.7  Favored     ?    11   40.890     8  0.48    11  0.57  molprobity  1.000  
108  108  t70       -81.8   118.6  Favored     ?     4   35.160     8  0.50    11  0.64  molprobity  1.000  
109  109  m         -83.8   -23.7  Favored     ?     9   33.440     7  0.44    10  0.72  molprobity  1.000  
110  110  mttt      -62.2   -59.0  Favored     ?    13   37.410     9  0.65    11  0.72  molprobity  1.000  
111  111  ?          74.1  -168.5  Favored     ?     3   30.410     4  0.60     5  0.47  molprobity  1.000  
112  112  m        -139.3   117.2  Favored     ?     7   34.660     7  0.33    10  0.61  molprobity  1.000  
113  113  m         -83.8   116.4  Favored     ?     7   37.120     7  0.44    10  0.77  molprobity  1.000  
114  114  t        -106.5   124.5  Favored     ?     9   35.700     7  0.35    10  0.76  molprobity  1.000  
115  115  p        -124.1   118.3  Favored     ?     7   41.830     7  0.31    10  0.56  molprobity  1.000  
116  116  t         -86.6   122.4  Favored     ?     9   46.990     7  0.27    10  0.60  molprobity  1.000  
117  117  t        -115.3   178.9  Favored     ?     7   55.090     7  0.46    10  0.60  molprobity  1.000  
118  118  m             ?       ?  ?           ?     7   63.240     7  0.61     7  1.02  molprobity  1.000  
119  119  ?             ?       ?  ?           ?     2   78.380     4  1.45     5  0.51  molprobity  1.000  
120  120  ?         118.5  -137.6  OUTLIER     ?     1   72.320     4  0.32     5  1.88  molprobity  1.000  
121  121  m          27.9   -80.2  OUTLIER     ?     6   63.330     7  0.60    10  1.26  molprobity  1.000  
122  122  m95       -82.5   -17.6  Favored     ?    10   62.440    16  0.24    23  0.72  molprobity  1.000  
123  123  ?          83.0  -173.3  Favored     ?     3   77.910     3  0.42     2  0.55  molprobity  1.000  
124  124  ?             ?       ?  ?           ?     8   91.030     7  1.24     8  1.15  mogul       1.000  
125  125  ?             ?       ?  ?           ?    17   44.640    20  0.84    24  1.12  mogul       1.000  
126  126  ?             ?       ?  ?           ?     ?   44.630     ?     ?     ?     ?  ?           1.000  
127  127  ?             ?       ?  ?           ?     ?   41.370     ?     ?     ?     ?  ?           1.000  
128  128  ?             ?       ?  ?           ?     ?   36.980     ?     ?     ?     ?  ?           1.000  
129  129  ?             ?       ?  ?           ?     ?   28.130     ?     ?     ?     ?  ?           1.000  
130  130  ?             ?       ?  ?           ?     ?   55.810     ?     ?     ?     ?  ?           1.000  
131  131  ?             ?       ?  ?           ?     ?   64.280     ?     ?     ?     ?  ?           0.500  
132  132  ?             ?       ?  ?           ?     ?   28.880     ?     ?     ?     ?  ?           1.000  
133  133  ?             ?       ?  ?           ?     ?   28.460     ?     ?     ?     ?  ?           1.000  
134  134  ?             ?       ?  ?           ?     ?   30.530     ?     ?     ?     ?  ?           1.000  
135  135  ?             ?       ?  ?           ?     ?   47.700     ?     ?     ?     ?  ?           1.000  
136  136  ?             ?       ?  ?           ?     ?   51.190     ?     ?     ?     ?  ?           1.000  
137  137  ?             ?       ?  ?           ?     ?   43.070     ?     ?     ?     ?  ?           1.000  
138  138  ?             ?       ?  ?           ?     ?   41.860     ?     ?     ?     ?  ?           1.000  
139  139  ?             ?       ?  ?           ?     ?   49.760     ?     ?     ?     ?  ?           1.000  
140  140  ?             ?       ?  ?           ?     ?   59.020     ?     ?     ?     ?  ?           1.000  
141  141  ?             ?       ?  ?           ?     ?   32.230     ?     ?     ?     ?  ?           1.000  
142  142  ?             ?       ?  ?           ?     ?   40.050     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?     ?   21.860     ?     ?     ?     ?  ?           1.000  
#
loop_
_pdbx_vrpt_instance_clashes.ordinal
_pdbx_vrpt_instance_clashes.instance_id
_pdbx_vrpt_instance_clashes.label_atom_id
_pdbx_vrpt_instance_clashes.cid
_pdbx_vrpt_instance_clashes.clashmag
_pdbx_vrpt_instance_clashes.dist
 1    5  HB2    1  0.75  1.68  
 2    7  HD3    2  0.41  2.02  
 3   10  CG1    3  0.47  2.45  
 4   11  HG2    4  0.43  2.17  
 5   16  OG     5  0.42  2.48  
 6   17  N      5  0.42  2.48  
 7   18  HD11   3  0.47  2.45  
 8   19  C      6  0.42  2.39  
 9   19  HD13   6  0.42  2.39  
10   21  HG2    2  0.41  2.02  
11   22  C      7  0.46  2.94  
12   23  HG13   1  0.75  1.68  
13   26  CZ     8  0.51  2.45  
14   26  CE2    9  0.50  2.47  
15   28  O     10  0.68  1.93  
16   28  C     11  0.54  2.29  
17   30  HG12  10  0.68  1.93  
18   30  HG12  11  0.54  2.29  
19   31  HG2   12  0.56  2.35  
20   31  HG2   13  0.55  1.87  
21   32  HG12  14  0.51  2.10  
22   32  O     14  0.51  2.10  
23   36  HD11  15  0.64  1.79  
24   36  O     16  0.45  2.16  
25   36  HG23  16  0.45  2.16  
26   37  O     17  0.48  2.14  
27   38  HB1   18  0.45  2.52  
28   38  HB1   19  0.41  1.86  
29   40  HB2   20  0.45  1.98  
30   40  HD1   21  0.45  1.81  
31   47  HD2   22  0.53  2.08  
32   48  HH22  23  0.75  1.51  
33   48  NH2   24  0.72  2.04  
34   48  NH1   25  0.54  2.53  
35   48  HH12  26  0.44  1.61  
36   52  HG12  20  0.45  1.98  
37   52  HD11  21  0.45  1.81  
38   52  CD1   27  0.43  2.49  
39   57  HA    28  0.41  2.02  
40   60  HG23  28  0.41  2.02  
41   61  HB2   29  0.49  2.12  
42   62  HZ3   30  0.63  1.63  
43   62  NZ    31  0.57  2.51  
44   62  HE2   32  0.56  2.35  
45   62  HE2   33  0.55  2.21  
46   65  HG2   30  0.63  1.63  
47   65  NH2   31  0.57  2.51  
48   65  CZ    32  0.56  2.35  
49   65  NH1   33  0.55  2.21  
50   65  O     34  0.49  2.12  
51   67  HG3   34  0.49  2.12  
52   70  HB2   27  0.43  2.49  
53   71  O     35  0.50  2.12  
54   73  H     36  0.49  1.77  
55   76  O     37  0.40  2.20  
56   77  HE3    8  0.51  2.45  
57   77  HE3    9  0.50  2.47  
58   77  HB2   37  0.40  2.20  
59   78  HB    36  0.49  1.77  
60   79  SG     7  0.46  2.94  
61   80  HB2   35  0.50  2.12  
62   87  N     38  0.51  2.43  
63   90  OD2   38  0.51  2.43  
64   91  HA    39  0.43  2.18  
65   96  CE1   18  0.45  2.52  
66   96  HE1   19  0.41  1.86  
67   98  HB2   15  0.64  1.79  
68   98  HA    17  0.48  2.14  
69  100  CG2   12  0.56  2.35  
70  100  HG22  13  0.55  1.87  
71  101  HB3   40  0.54  1.90  
72  104  HB2   40  0.54  1.90  
73  107  C     41  0.49  2.33  
74  107  HD23  41  0.49  2.33  
75  114  O     39  0.43  2.18  
76  115  OG1    4  0.43  2.17  
77  124  HB3   23  0.75  1.51  
78  124  HB3   24  0.72  2.04  
79  124  NXT   25  0.54  2.53  
80  124  HXT1  26  0.44  1.61  
81  125  H6    42  0.43  2.18  
82  125  O1B   42  0.43  2.18  
83  137  O     22  0.53  2.08  
84  138  O     29  0.49  2.12  
#
loop_
_pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_pdbx_vrpt_instance_mogul_bond_outliers.obsval
_pdbx_vrpt_instance_mogul_bond_outliers.mean
_pdbx_vrpt_instance_mogul_bond_outliers.numobs
_pdbx_vrpt_instance_mogul_bond_outliers.stdev
_pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_pdbx_vrpt_instance_mogul_bond_outliers.mindiff
1  124  C   NXT  1.25  1.32  827  0.03  -3.05  0.01  
2  125  C4  C5   1.51  1.53   31  0.01  -2.19  0.00  
#
loop_
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_pdbx_vrpt_instance_mogul_angle_outliers.obsval
_pdbx_vrpt_instance_mogul_angle_outliers.mean
_pdbx_vrpt_instance_mogul_angle_outliers.numobs
_pdbx_vrpt_instance_mogul_angle_outliers.stdev
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff
1  124  CD2  NE2  CE1  109.03  105.78  35  1.56   2.08  0.28  
2  125  C3   C4   C5   108.01  111.46  25  1.21  -2.86  1.51  
#
loop_
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval
_pdbx_vrpt_instance_mogul_torsion_outliers.mean
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density
1  124  O    C   CA  N     135.16  74.10  80  32.32  0.39  2.50  
2  124  CA   CB  CG  ND1    46.80  30.48  35  28.09  8.05  2.86  
3  125  O1A  C1  C2  C3     67.48  41.90  42  23.36  0.85  4.76  
4  125  O1B  C1  C2  C3   -112.23  42.30  42  23.02  1.14  4.76  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   7  0.947  0.125  -0.438  
  2    2  14  0.950  0.131  -0.326  
  3    3   4  0.948  0.155   0.143  
  4    4   7  0.966  0.120  -0.668  
  5    5   6  0.961  0.105  -0.707  
  6    6   6  0.957  0.109  -0.644  
  7    7   7  0.976  0.087  -0.953  
  8    8   9  0.906  0.161  -0.465  
  9    9   8  0.930  0.163   0.044  
 10   10   7  0.931  0.179   0.320  
 11   11   9  0.875  0.289   1.537  
 12   12   4  0.938  0.121  -0.357  
 13   13   8  0.927  0.181   0.214  
 14   14   6  0.973  0.123  -0.427  
 15   15   4  0.949  0.095  -0.740  
 16   16   6  0.957  0.099  -0.800  
 17   17   6  0.985  0.090  -0.838  
 18   18   8  0.970  0.123  -0.732  
 19   19   8  0.947  0.132  -0.586  
 20   20   8  0.952  0.159  -0.115  
 21   21   7  0.925  0.130  -0.281  
 22   22   6  0.975  0.141   0.172  
 23   23   8  0.957  0.165  -0.015  
 24   24  11  0.968  0.153  -0.087  
 25   25   6  0.891  0.186   0.551  
 26   26  12  0.913  0.152  -0.014  
 27   27   7  0.921  0.148   0.000  
 28   28   5  0.669  0.225   1.237  
 29   29   8  0.772  0.148  -0.207  
 30   30   7  0.866  0.292   2.213  
 31   31   7  0.817  0.289   2.203  
 32   32   7  0.715  0.248   1.476  
 33   33   4  0.581  0.216   1.017  
 34   34   4  0.571  0.549   5.712  
 35   35   4  0.572  0.378   3.422  
 36   36   8  0.880  0.264   1.640  
 37   37   7  0.899  0.173   0.341  
 38   38   5  0.966  0.089  -0.968  
 39   39   8  0.956  0.117  -0.818  
 40   40  14  0.977  0.114  -0.644  
 41   41  12  0.928  0.144  -0.155  
 42   42  12  0.972  0.097  -0.981  
 43   43   8  0.963  0.100  -0.883  
 44   44  12  0.964  0.129  -0.418  
 45   45   6  0.944  0.138  -0.194  
 46   46   4  0.974  0.138  -0.107  
 47   47   9  0.910  0.170  -0.353  
 48   48  11  0.935  0.134  -0.655  
 49   49   9  0.951  0.097  -1.075  
 50   50   7  0.970  0.127  -0.551  
 51   51   7  0.956  0.105  -0.920  
 52   52   8  0.958  0.129  -0.617  
 53   53  10  0.945  0.162   0.089  
 54   54   6  0.916  0.177   0.411  
 55   55   4  0.909  0.204   0.863  
 56   56   8  0.893  0.248   1.201  
 57   57   7  0.927  0.215   1.047  
 58   58   9  0.882  0.162  -0.452  
 59   59   8  0.884  0.227   0.964  
 60   60   7  0.825  0.181   0.353  
 61   61   8  0.854  0.219   0.793  
 62   62   9  0.897  0.362   2.026  
 63   63  11  0.956  0.139  -0.589  
 64   64  11  0.894  0.184   0.432  
 65   65  11  0.921  0.267   1.109  
 66   66   4  0.965  0.115  -0.446  
 67   67  11  0.937  0.124  -0.788  
 68   68   5  0.956  0.096  -0.854  
 69   69   9  0.922  0.172  -0.207  
 70   70   8  0.925  0.168   0.002  
 71   71   8  0.901  0.135  -0.304  
 72   72   4  0.896  0.127  -0.269  
 73   73   8  0.833  0.154  -0.088  
 74   74   8  0.774  0.176   0.366  
 75   75   8  0.856  0.210   0.666  
 76   76  10  0.851  0.163   0.104  
 77   77   9  0.934  0.131  -0.836  
 78   78   7  0.950  0.115  -0.752  
 79   79   6  0.962  0.127  -0.105  
 80   80   8  0.961  0.117  -0.631  
 81   81   8  0.966  0.122  -0.749  
 82   82   8  0.972  0.113  -0.896  
 83   83   8  0.976  0.082  -1.401  
 84   84   9  0.944  0.120  -0.973  
 85   85   8  0.930  0.139  -0.334  
 86   86   8  0.914  0.134  -0.553  
 87   87   9  0.932  0.138  -0.750  
 88   88   7  0.981  0.097  -0.797  
 89   89   9  0.863  0.155  -0.419  
 90   90   8  0.930  0.121  -0.587  
 91   91   6  0.948  0.104  -0.722  
 92   92   4  0.931  0.094  -0.754  
 93   93   7  0.962  0.106  -0.747  
 94   94  12  0.969  0.133  -0.348  
 95   95   8  0.971  0.161   0.015  
 96   96  11  0.960  0.143  -0.255  
 97   97  11  0.937  0.143  -0.536  
 98   98  11  0.917  0.140  -0.305  
 99   99   9  0.880  0.203   0.178  
100  100   8  0.894  0.283   1.958  
101  101   6  0.893  0.299   2.306  
102  102   8  0.756  0.468   4.300  
103  103   6  0.753  0.528   5.862  
104  104   8  0.845  0.241   1.189  
105  105  11  0.907  0.268   1.122  
106  106  14  0.957  0.155   0.124  
107  107   8  0.965  0.200   0.524  
108  108   8  0.951  0.162  -0.010  
109  109   7  0.966  0.141  -0.317  
110  110   9  0.915  0.219   0.254  
111  111   4  0.961  0.219   1.084  
112  112   7  0.939  0.147  -0.081  
113  113   7  0.953  0.106  -0.747  
114  114   7  0.965  0.110  -0.836  
115  115   7  0.916  0.145  -0.114  
116  116   7  0.924  0.149  -0.183  
117  117   7  0.912  0.151  -0.016  
118  118   8  0.897  0.212   0.974  
119  119   4  0.671  0.268   1.804  
120  120   4  0.718  0.187   0.465  
121  121   7  0.912  0.195   0.698  
122  122  14  0.909  0.240   1.715  
123  123   4  0.846  0.169   0.349  
124  124  11  0.878  0.274       ?  
125  125  20  0.923  0.138       ?  
126  126   1  0.533  0.375       ?  
127  127   1  0.945  0.245       ?  
128  128   1  0.959  0.274       ?  
129  129   1  0.899  0.074       ?  
130  130   1  0.776  0.211       ?  
131  131   1  0.915  0.457       ?  
132  132   1  0.936  0.147       ?  
133  133   1  0.922  0.101       ?  
134  134   1  0.954  0.155       ?  
135  135   1  0.876  0.133       ?  
136  136   1  0.522  0.260       ?  
137  137   1  0.899  0.137       ?  
138  138   1  0.919  0.189       ?  
139  139   1  0.597  0.177       ?  
140  140   1  0.822  0.205       ?  
141  141   1  0.874  0.161       ?  
142  142   1  0.916  0.121       ?  
143  143   1  0.973  0.140       ?  
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity   4.02b-467                                                             Y  
2  mogul        "1.8.4, CSD as541be (2020)"                                           Y  
3  eds          2.36                                                                  Y  
4  dcc          '"2.27  (2023-04-10)"'                                                Y  
5  xtriage      1.13                                                                  Y  
6  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
