data_6ESS

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  6ESS
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    6ESS
_pdbx_vrpt_summary.PDB_deposition_date         2017-10-24
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2024-05-08
_pdbx_vrpt_summary.report_creation_date        2024-04-28:15:06
_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      Streptavidin  
2  non-polymer  {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III)  
3  non-polymer  "IRIDIUM ION"  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  3  
E  3  
F  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all   x-ray  
2  1.91  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  74.38  141614     ?     ?  
 2  2  1  71.23    8644  1.90  1.94  
 3  1  2  19.33  138981     ?     ?  
 4  2  2   9.21    8530  1.90  1.94  
 5  1  3  20.31  138945     ?     ?  
 6  2  3  10.06    8530  1.90  1.94  
 7  1  4   3.64  127900     ?     ?  
 8  2  4   4.20    7793  1.90  1.94  
 9  1  5   2.13  130704     ?     ?  
10  2  5   0.41    7937  1.90  1.94  
#
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  19.33  
2  4  2  A  1  1  A   9.21  
3  5  3  A  1  1  A  20.79  
4  6  3  A  1  1  A  10.46  
5  7  4  A  1  1  A   3.64  
6  8  4  A  1  1  A   4.20  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      0.95
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.92
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   950
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1301
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.83
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       5.68
_pdbx_vrpt_summary_geometry.clashscore                     3.22
_pdbx_vrpt_summary_geometry.num_H_reduce                   890
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 950
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.92
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1301
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.95
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 87.064
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            35.956
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         18.294
_pdbx_vrpt_summary_diffraction.I_over_sigma              7.85(1.91A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        12139
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.413
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.348
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.502
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.335
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.896
_pdbx_vrpt_summary_diffraction.DCC_R                     0.29
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.32
_pdbx_vrpt_summary_diffraction.EDS_R                     0.28
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.91
_pdbx_vrpt_summary_diffraction.EDS_res_low               46.28
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[17.917,17.917,19.001,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.059
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 7.39% 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         43
_pdbx_vrpt_summary_diffraction.centric_outliers          8
_pdbx_vrpt_summary_diffraction.data_completeness         94.92
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      627
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.17
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     12.30
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.91
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        46.30
_pdbx_vrpt_summary_diffraction.PDB_R                     0.28
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.33
#
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_angle_outliers
_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   13  ASP  A   13  .  ?        ?     ?     ?     ?     ?  
  2  1  1  A   14  GLU  A   14  .  ?        ?     ?     ?     ?     ?  
  3  1  1  A   15  ALA  A   15  .  ?        ?     ?     ?     ?     ?  
  4  1  1  A   16  GLY  A   16  .  ?        ?     ?     ?     ?     ?  
  5  1  1  A   17  ILE  A   17  .  ?        ?     ?     ?     ?     ?  
  6  1  1  A   18  THR  A   18  .  ?        ?     ?     ?     ?     ?  
  7  1  1  A   19  GLY  A   19  .  ?        ?     ?     ?     ?     ?  
  8  1  1  A   20  THR  A   20  .  ?        ?     ?     ?     ?     ?  
  9  1  1  A   21  TRP  A   21  .  ?        ?     ?     ?     ?     ?  
 10  1  1  A   22  TYR  A   22  .  ?        ?     1     ?     ?     ?  
 11  1  1  A   23  ASN  A   23  .  ?        ?     1     ?     ?     ?  
 12  1  1  A   24  GLN  A   24  .  ?        ?     ?     ?     ?     ?  
 13  1  1  A   25  LEU  A   25  .  ?        ?     ?     ?     ?     ?  
 14  1  1  A   26  GLY  A   26  .  ?        ?     ?     ?     ?     ?  
 15  1  1  A   27  SER  A   27  .  ?        ?     ?     ?     ?     ?  
 16  1  1  A   28  THR  A   28  .  ?        ?     ?     ?     ?     ?  
 17  1  1  A   29  PHE  A   29  .  ?        ?     ?     ?     ?     ?  
 18  1  1  A   30  ILE  A   30  .  ?        ?     ?     ?     ?     ?  
 19  1  1  A   31  VAL  A   31  .  ?        ?     ?     ?     ?     ?  
 20  1  1  A   32  THR  A   32  .  ?        ?     ?     ?     ?     ?  
 21  1  1  A   33  ALA  A   33  .  ?        ?     1     ?     ?     ?  
 22  1  1  A   34  GLY  A   34  .  ?        ?     ?     ?     ?     ?  
 23  1  1  A   35  ALA  A   35  .  ?        ?     ?     ?     ?     ?  
 24  1  1  A   36  ASP  A   36  .  ?        ?     ?     ?     ?     ?  
 25  1  1  A   37  GLY  A   37  .  ?        ?     ?     ?     ?     ?  
 26  1  1  A   38  ALA  A   38  .  ?        ?     ?     ?     ?     ?  
 27  1  1  A   39  LEU  A   39  .  ?        ?     ?     ?     ?     ?  
 28  1  1  A   40  THR  A   40  A  ?        ?     ?     ?     ?     ?  
 29  1  1  A   40  THR  A   40  B  ?        ?     ?     ?     ?     ?  
 30  1  1  A   41  GLY  A   41  .  ?        ?     ?     ?     ?     ?  
 31  1  1  A   42  THR  A   42  .  ?        ?     ?     ?     ?     ?  
 32  1  1  A   43  TYR  A   43  .  ?        ?     ?     ?     ?     ?  
 33  1  1  A   44  GLU  A   44  .  ?        ?     ?     ?     ?     ?  
 34  1  1  A   45  SER  A   45  .  ?        ?     ?     ?     ?     ?  
 35  1  1  A   46  ALA  A   46  .  ?        ?     ?     ?     ?     ?  
 36  1  1  A   47  VAL  A   47  .  ?        ?     ?     ?     ?     ?  
 37  1  1  A   48  GLY  A   48  .  ?        ?     ?     ?     ?     ?  
 38  1  1  A   49  ASN  A   49  .  ?        ?     ?     ?     ?     ?  
 39  1  1  A   50  ALA  A   50  .  ?        ?     ?     ?     ?     ?  
 40  1  1  A   51  GLU  A   51  .  ?        ?     ?     ?     ?     ?  
 41  1  1  A   52  SER  A   52  .  ?        ?     ?     ?     ?     ?  
 42  1  1  A   53  ARG  A   53  A  ?        ?     ?     ?     ?     ?  
 43  1  1  A   53  ARG  A   53  B  ?        ?     ?     ?     ?     ?  
 44  1  1  A   54  TYR  A   54  .  ?        ?     ?     ?     ?     ?  
 45  1  1  A   55  VAL  A   55  .  ?        ?     ?     ?     ?     ?  
 46  1  1  A   56  LEU  A   56  .  ?        ?     ?     ?     ?     ?  
 47  1  1  A   57  THR  A   57  .  ?        ?     ?     ?     ?     ?  
 48  1  1  A   58  GLY  A   58  .  ?        ?     ?     ?     ?     ?  
 49  1  1  A   59  ARG  A   59  .  ?        ?     ?     ?     ?     ?  
 50  1  1  A   60  TYR  A   60  .  ?        ?     1     ?     ?     ?  
 51  1  1  A   61  ASP  A   61  .  ?        ?     ?     ?     ?     ?  
 52  1  1  A   62  SER  A   62  .  ?        ?     ?     ?     ?     ?  
 53  1  1  A   63  ALA  A   63  .  ?        ?     ?     ?     ?     ?  
 54  1  1  A   64  PRO  A   64  .  ?        ?     ?     ?     ?     ?  
 55  1  1  A   65  ALA  A   65  .  ?        ?     ?     ?     ?     ?  
 56  1  1  A   66  THR  A   66  .  ?        ?     ?     ?     ?     ?  
 57  1  1  A   67  ASP  A   67  .  ?        ?     ?     ?     ?     ?  
 58  1  1  A   68  GLY  A   68  .  ?        ?     ?     ?     ?     ?  
 59  1  1  A   69  SER  A   69  .  ?        ?     ?     ?     ?     ?  
 60  1  1  A   70  GLY  A   70  .  ?        ?     ?     ?     ?     ?  
 61  1  1  A   71  THR  A   71  .  ?        ?     ?     ?     ?     ?  
 62  1  1  A   72  ALA  A   72  .  ?        ?     ?     ?     ?     ?  
 63  1  1  A   73  LEU  A   73  .  ?        ?     ?     ?     ?     ?  
 64  1  1  A   74  GLY  A   74  .  ?        ?     ?     ?     ?     ?  
 65  1  1  A   75  TRP  A   75  .  ?        ?     ?     ?     ?     ?  
 66  1  1  A   76  THR  A   76  .  ?        ?     ?     ?     ?     ?  
 67  1  1  A   77  VAL  A   77  .  ?        ?     ?     ?     ?     ?  
 68  1  1  A   78  ALA  A   78  .  ?        ?     ?     ?     ?     ?  
 69  1  1  A   79  TRP  A   79  .  ?        ?     1     ?     ?     ?  
 70  1  1  A   80  LYS  A   80  .  ?        ?     ?     ?     ?     ?  
 71  1  1  A   81  ASN  A   81  .  ?        ?     ?     ?     ?     ?  
 72  1  1  A   82  ASN  A   82  .  ?        ?     ?     ?     ?     ?  
 73  1  1  A   83  TYR  A   83  .  ?        ?     ?     ?     ?     ?  
 74  1  1  A   84  ARG  A   84  .  ?        ?     ?     ?     ?     ?  
 75  1  1  A   85  ASN  A   85  .  ?        ?     ?     ?     ?     ?  
 76  1  1  A   86  ALA  A   86  .  ?        ?     ?     ?     ?     ?  
 77  1  1  A   87  HIS  A   87  .  ?        ?     ?     ?     ?     ?  
 78  1  1  A   88  SER  A   88  .  ?        ?     ?     ?     ?     ?  
 79  1  1  A   89  ALA  A   89  .  ?        ?     ?     ?     ?     ?  
 80  1  1  A   90  THR  A   90  .  ?        ?     ?     ?     ?     ?  
 81  1  1  A   91  THR  A   91  .  ?        ?     ?     ?     ?     ?  
 82  1  1  A   92  TRP  A   92  .  ?        ?     ?     ?     ?     ?  
 83  1  1  A   93  SER  A   93  .  ?        ?     ?     ?     ?     ?  
 84  1  1  A   94  GLY  A   94  .  ?        ?     ?     ?     ?     ?  
 85  1  1  A   95  GLN  A   95  .  ?        ?     ?     ?     ?     ?  
 86  1  1  A   96  TYR  A   96  .  ?        ?     ?     ?     ?     ?  
 87  1  1  A   97  VAL  A   97  .  ?        ?     ?     ?     ?     ?  
 88  1  1  A   98  GLY  A   98  .  ?        ?     ?     ?     ?     ?  
 89  1  1  A   99  GLY  A   99  .  ?        ?     ?     ?     ?     ?  
 90  1  1  A  100  ALA  A  100  .  ?        ?     ?     ?     ?     ?  
 91  1  1  A  101  GLU  A  101  .  ?        ?     ?     ?     ?     ?  
 92  1  1  A  102  ALA  A  102  .  ?        ?     ?     ?     ?     ?  
 93  1  1  A  103  ARG  A  103  .  ?        1     ?     ?     ?     ?  
 94  1  1  A  104  ILE  A  104  .  ?        ?     ?     ?     ?     ?  
 95  1  1  A  105  ASN  A  105  .  ?        ?     ?     ?     ?     ?  
 96  1  1  A  106  THR  A  106  .  ?        ?     ?     ?     ?     ?  
 97  1  1  A  107  GLN  A  107  .  ?        ?     ?     ?     ?     ?  
 98  1  1  A  108  TRP  A  108  .  ?        ?     ?     ?     ?     ?  
 99  1  1  A  109  LEU  A  109  .  ?        ?     ?     ?     ?     ?  
100  1  1  A  110  LEU  A  110  .  ?        ?     2     ?     ?     ?  
101  1  1  A  111  THR  A  111  .  ?        ?     ?     ?     ?     ?  
102  1  1  A  112  ALA  A  112  .  ?        ?     ?     ?     ?     ?  
103  1  1  A  113  GLY  A  113  .  ?        ?     ?     ?     ?     ?  
104  1  1  A  114  THR  A  114  .  ?        ?     ?     ?     ?     ?  
105  1  1  A  115  THR  A  115  .  ?        ?     ?     ?     ?     ?  
106  1  1  A  116  GLU  A  116  .  ?        ?     ?     ?     ?     ?  
107  1  1  A  117  ALA  A  117  .  ?        ?     ?     ?     ?     ?  
108  1  1  A  118  PRO  A  118  .  ?        ?     ?     ?     ?     ?  
109  1  1  A  119  ALA  A  119  .  ?        ?     1     ?     ?     ?  
110  1  1  A  120  TRP  A  120  .  ?        ?     ?     ?     ?     ?  
111  1  1  A  121  ALA  A  121  .  ?        ?     ?     ?     ?     ?  
112  1  1  A  122  MET  A  122  .  ?        1     1     ?     ?     ?  
113  1  1  A  123  THR  A  123  .  ?        ?     ?     ?     ?     ?  
114  1  1  A  124  LEU  A  124  .  ?        ?     ?     ?     ?     ?  
115  1  1  A  125  VAL  A  125  .  ?        ?     ?     ?     ?     ?  
116  1  1  A  126  GLY  A  126  .  ?        ?     ?     ?     ?     ?  
117  1  1  A  127  HIS  A  127  .  ?        ?     ?     ?     ?     ?  
118  1  1  A  128  ASP  A  128  .  ?        1     ?     ?     ?     ?  
119  1  1  A  129  THR  A  129  .  ?        ?     ?     ?     ?     ?  
120  1  1  A  130  PHE  A  130  .  ?        ?     2     ?     ?     ?  
121  1  1  A  131  THR  A  131  .  ?        ?     ?     ?     ?     ?  
122  1  1  A  132  LYS  A  132  .  ?        ?     ?     ?     ?     ?  
123  1  1  A  133  VAL  A  133  .  ?        ?     ?     ?     ?     ?  
124  1  1  A  134  LYS  A  134  .  ?        ?     ?     ?     ?     ?  
125  1  2  B    .  4IR  A  400  .  ?        ?     1    10    23     3  
126  1  3  C    .  IR   A  401  .  ?        ?     ?     ?     ?     ?  
127  1  3  D    .  IR   A  402  .  ?        ?     ?     ?     ?     ?  
128  1  3  E    .  IR   A  403  .  ?        ?     ?     ?     ?     ?  
129  1  4  F    .  HOH  A  501  .  ?        ?     ?     ?     ?     ?  
130  1  4  F    .  HOH  A  502  .  ?        ?     ?     ?     ?     ?  
131  1  4  F    .  HOH  A  503  .  ?        ?     ?     ?     ?     ?  
132  1  4  F    .  HOH  A  504  .  ?        ?     ?     ?     ?     ?  
133  1  4  F    .  HOH  A  505  .  ?        ?     ?     ?     ?     ?  
134  1  4  F    .  HOH  A  506  .  ?        ?     ?     ?     ?     ?  
135  1  4  F    .  HOH  A  507  .  ?        ?     ?     ?     ?     ?  
136  1  4  F    .  HOH  A  508  .  ?        ?     ?     ?     ?     ?  
137  1  4  F    .  HOH  A  509  .  ?        ?     ?     ?     ?     ?  
138  1  4  F    .  HOH  A  510  .  ?        ?     ?     ?     ?     ?  
139  1  4  F    .  HOH  A  511  .  ?        ?     ?     ?     ?     ?  
140  1  4  F    .  HOH  A  512  .  ?        ?     ?     ?     ?     ?  
141  1  4  F    .  HOH  A  513  .  ?        ?     ?     ?     ?     ?  
142  1  4  F    .  HOH  A  514  .  ?        ?     ?     ?     ?     ?  
143  1  4  F    .  HOH  A  515  .  ?        ?     ?     ?     ?     ?  
144  1  4  F    .  HOH  A  516  .  ?        ?     ?     ?     ?     ?  
145  1  4  F    .  HOH  A  517  .  ?        ?     ?     ?     ?     ?  
146  1  4  F    .  HOH  A  518  .  ?        ?     ?     ?     ?     ?  
147  1  4  F    .  HOH  A  519  .  ?        ?     ?     ?     ?     ?  
#
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.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  OUTLIER       ?       ?  ?           3  67.680     8  0.78    11  1.04  molprobity  1.000  
  2    2  tt0       -55.3   -46.9  Favored     6  62.700     9  0.71    12  0.50  molprobity  1.000  
  3    3  ?         -57.3   -51.0  Favored     5  59.060     5  0.59     7  0.44  molprobity  1.000  
  4    4  ?         -64.4   -35.9  Favored     3  38.280     4  0.32     5  0.82  molprobity  1.000  
  5    5  mt        -77.1   -45.8  Favored    11  30.280     8  0.42    11  0.74  molprobity  1.000  
  6    6  m         -59.1   130.8  Favored     7  30.610     7  0.53    10  0.52  molprobity  1.000  
  7    7  ?         145.5  -163.1  Favored     3  28.940     4  0.77     5  0.66  molprobity  1.000  
  8    8  m        -113.9   130.8  Favored     7  28.790     7  0.91    10  0.76  molprobity  1.000  
  9    9  m95      -129.3   158.0  Favored    10  23.190    16  1.45    23  0.73  molprobity  1.000  
 10   10  m-85     -130.3   140.4  Favored     9  25.910    13  1.02    18  0.92  molprobity  1.000  
 11   11  p30      -102.2   175.2  Favored     6  22.020     8  0.60    11  0.75  molprobity  1.000  
 12   12  pm0       -59.8   -17.2  Favored     8  28.820     9  0.72    12  0.82  molprobity  1.000  
 13   13  mt        -93.1     1.1  Favored    11  28.940     8  0.32    11  0.98  molprobity  1.000  
 14   14  ?          80.9    13.0  Favored     3  27.270     4  1.19     5  0.89  molprobity  1.000  
 15   15  m         -75.8   156.8  Favored     5  25.400     6  1.00     8  0.76  molprobity  1.000  
 16   16  m        -119.0   115.9  Favored     7  26.060     7  1.07    10  0.81  molprobity  1.000  
 17   17  t80      -114.7   110.0  Favored     9  23.160    12  0.65    16  1.26  molprobity  1.000  
 18   18  mt       -108.3   121.7  Favored    11  31.110     8  0.16    11  0.48  molprobity  1.000  
 19   19  p        -138.9   145.3  Favored     9  30.350     7  0.79    10  0.91  molprobity  1.000  
 20   20  m        -116.6   130.0  Favored     7  31.630     7  0.65    10  0.74  molprobity  1.000  
 21   21  ?         -97.0   109.5  Favored     5  29.430     5  0.47     7  0.42  molprobity  1.000  
 22   22  ?         -65.6   150.2  Favored     3  31.930     4  0.37     5  0.73  molprobity  1.000  
 23   23  ?         -60.0   -29.2  Favored     5  41.380     5  1.25     7  1.09  molprobity  1.000  
 24   24  p-10      -80.0    16.3  Allowed     4  43.500     8  1.42    11  1.44  molprobity  1.000  
 25   25  ?          86.3     3.1  Favored     3  29.470     4  0.88     5  0.53  molprobity  1.000  
 26   26  ?         -76.4   144.3  Favored     5  26.980     5  1.37     7  1.02  molprobity  1.000  
 27   27  mt       -125.0   132.4  Favored    11  24.620     8  0.99    11  0.96  molprobity  1.000  
 28   28  m        -141.6   160.3  Favored     7  22.440     7  0.69    10  1.09  molprobity  1.000  
 29   29  m        -141.6   160.3  Favored     7  22.440     7  0.69    10  1.09  molprobity  1.000  
 30   30  ?         151.9  -144.2  Favored     2  20.340     4  1.31     5  0.65  molprobity  1.000  
 31   31  p        -137.7   154.4  Favored     7  22.800     7  0.91    10  1.23  molprobity  1.000  
 32   32  t80      -128.9   140.4  Favored     9  21.890    13  0.79    18  0.64  molprobity  1.000  
 33   33  tt0      -129.8   113.0  Favored     6  28.820     9  0.50    12  0.71  molprobity  1.000  
 34   34  t         -80.7   129.6  Favored     5  23.230     6  0.99     8  0.43  molprobity  1.000  
 35   35  ?         -74.5    -5.9  Favored     5  23.990     5  1.18     7  0.85  molprobity  1.000  
 36   36  m        -138.6   164.3  Favored     9  22.840     7  0.77    10  1.07  molprobity  1.000  
 37   37  ?          79.4  -168.7  Favored     3  26.070     4  0.89     5  0.96  molprobity  1.000  
 38   38  t-20      -77.1    77.1  Favored     6  26.750     8  0.87    11  0.81  molprobity  1.000  
 39   39  ?        -160.7   145.3  Favored     5  27.910     5  1.18     7  0.80  molprobity  1.000  
 40   40  pt-20    -154.9   147.6  Favored     6  35.780     9  0.94    12  1.25  molprobity  1.000  
 41   41  t          63.8  -160.9  Allowed     5  29.070     6  0.66     8  1.25  molprobity  1.000  
 42   42  mtt180    -85.9   155.3  Favored    13  31.230    11  0.33    14  0.95  molprobity  1.000  
 43   43  mtt180    -85.9   155.3  Favored    13  31.230    11  0.33    14  0.95  molprobity  1.000  
 44   44  m-85     -139.0   148.6  Favored     8  25.570    13  1.17    18  0.70  molprobity  1.000  
 45   45  t         -68.6   144.7  Favored     9  22.970     7  0.98    10  0.82  molprobity  1.000  
 46   46  pp       -137.1   147.9  Favored    11  21.810     8  0.53    11  1.39  molprobity  1.000  
 47   47  t        -139.0   143.1  Favored     7  24.170     7  1.36    10  1.49  molprobity  1.000  
 48   48  ?        -167.8  -166.1  Favored     3  18.110     4  0.86     5  0.44  molprobity  1.000  
 49   49  mmm180   -145.6   149.6  Favored    13  23.560    11  0.79    14  1.24  molprobity  1.000  
 50   50  p90      -138.7   153.9  Favored     9  26.610    13  1.41    18  0.86  molprobity  1.000  
 51   51  t0        -67.7    97.3  Allowed     4  26.250     8  0.99    11  0.67  molprobity  1.000  
 52   52  p         -75.9     8.2  Favored     5  33.310     6  0.88     8  1.11  molprobity  1.000  
 53   53  ?        -141.6    64.9  Favored     5  38.910     5  0.66     8  1.13  molprobity  1.000  
 54   54  Cg_endo   -68.0   152.4  Favored     7  57.280     8  0.27    11  0.34  molprobity  1.000  
 55   55  ?         -52.3   125.9  Favored     5  66.970     5  0.65     7  0.67  molprobity  1.000  
 56   56  p         -74.2   -14.0  Favored     7  80.370     7  0.69    10  0.75  molprobity  1.000  
 57   57  p-10      -59.2    33.5  OUTLIER     4  69.650     8  1.03    11  1.44  molprobity  1.000  
 58   58  ?          59.1    22.8  Favored     3  74.000     4  0.69     5  0.71  molprobity  1.000  
 59   59  m         -81.0   158.8  Favored     5  63.540     6  0.56     8  0.71  molprobity  1.000  
 60   60  ?         -66.9   166.7  Favored     3  40.760     4  0.62     5  0.97  molprobity  1.000  
 61   61  m        -107.8   123.5  Favored     7  29.690     7  0.98    10  0.63  molprobity  1.000  
 62   62  ?         -79.7   146.5  Favored     5  25.820     5  1.05     7  0.86  molprobity  1.000  
 63   63  OUTLIER  -163.3   162.3  Favored    11  26.010     8  0.65    11  1.77  molprobity  1.000  
 64   64  ?        -149.9   157.2  Favored     3  20.740     4  2.61     5  0.67  molprobity  1.000  
 65   65  p90      -151.8   165.6  Favored    10  17.300    16  0.96    23  0.78  molprobity  1.000  
 66   66  m        -127.8   146.3  Favored     7  20.490     7  0.87    10  0.90  molprobity  1.000  
 67   67  t        -129.6   126.2  Favored     9  21.960     7  0.40    10  0.79  molprobity  1.000  
 68   68  ?         -88.5   122.2  Favored     5  22.610     5  0.53     7  0.41  molprobity  1.000  
 69   69  m95       -79.6    45.8  Allowed    10  26.080    16  1.26    23  0.65  molprobity  1.000  
 70   70  tttm     -120.8   132.9  Favored    13  32.880     9  0.68    11  0.79  molprobity  1.000  
 71   71  p30      -150.1  -164.4  Favored     6  28.030     8  0.97    11  0.88  molprobity  1.000  
 72   72  m-20      -73.0   -17.3  Favored     6  39.410     8  1.04    11  0.60  molprobity  1.000  
 73   73  m-85      -91.6   -43.6  Favored     9  37.800    13  1.04    18  0.98  molprobity  1.000  
 74   74  OUTLIER  -144.3   160.2  Favored    13  33.980    11  0.81    14  1.94  molprobity  1.000  
 75   75  t-20     -126.9   109.0  Favored     6  27.940     8  0.91    11  0.42  molprobity  1.000  
 76   76  ?         -91.8    14.6  Favored     5  23.980     5  0.78     7  0.77  molprobity  1.000  
 77   77  m-70       40.0    53.1  Favored     7  25.900    11  0.85    15  0.95  molprobity  1.000  
 78   78  p        -160.4   164.6  Favored     5  19.390     6  0.90     8  0.76  molprobity  1.000  
 79   79  ?        -148.5   139.6  Favored     5  22.670     5  1.23     7  0.92  molprobity  1.000  
 80   80  m        -110.9   138.9  Favored     7  18.670     7  1.10    10  0.77  molprobity  1.000  
 81   81  p        -116.1   131.5  Favored     7  18.140     7  0.73    10  0.68  molprobity  1.000  
 82   82  m-90     -107.0   137.9  Favored    10  19.700    16  1.47    23  0.81  molprobity  1.000  
 83   83  t        -126.5   135.4  Favored     5  20.320     6  0.87     8  1.07  molprobity  1.000  
 84   84  ?         176.0  -162.4  Favored     3  22.570     4  1.00     5  0.87  molprobity  1.000  
 85   85  pt20     -131.1   143.6  Favored     8  32.100     9  0.88    12  0.98  molprobity  1.000  
 86   86  t80       -82.8   127.0  Favored     9  28.740    13  1.04    18  0.64  molprobity  1.000  
 87   87  t        -119.3   120.4  Favored     9  33.840     7  0.32    10  0.99  molprobity  1.000  
 88   88  ?         -71.7  -158.5  Favored     3  35.880     4  1.13     5  0.55  molprobity  1.000  
 89   89  ?          91.4  -176.1  Favored     3  40.720     4  0.95     5  0.37  molprobity  1.000  
 90   90  ?         -84.6   -17.8  Favored     5  46.590     5  1.00     7  0.65  molprobity  1.000  
 91   91  mt-10    -109.0    71.7  Allowed     6  58.560     9  1.08    12  0.71  molprobity  1.000  
 92   92  ?         -64.2   145.5  Favored     5  30.770     5  0.44     7  0.57  molprobity  1.000  
 93   93  mtt85    -143.7   139.6  Favored    13  44.690    11  0.60    14  2.02  molprobity  1.000  
 94   94  mt       -106.1   113.9  Favored    11  22.570     8  1.12    11  0.79  molprobity  1.000  
 95   95  m-20     -101.0   118.7  Favored     6  26.680     8  0.52    11  0.46  molprobity  1.000  
 96   96  p        -127.6   163.5  Favored     7  22.690     7  0.94    10  1.14  molprobity  1.000  
 97   97  mt-30    -121.4   153.9  Favored     8  27.830     9  0.79    12  0.84  molprobity  1.000  
 98   98  p-90     -139.1   152.5  Favored    10  19.610    16  1.29    23  0.83  molprobity  1.000  
 99   99  mt       -124.3   121.8  Favored    11  19.680     8  1.19    11  1.16  molprobity  1.000  
100  100  tt       -106.8   117.1  Favored    11  21.880     8  0.49    11  0.92  molprobity  1.000  
101  101  m        -105.1   137.0  Favored     7  23.600     7  0.63    10  0.58  molprobity  1.000  
102  102  ?        -113.8   123.3  Favored     5  29.460     5  0.99     7  0.50  molprobity  1.000  
103  103  ?         -51.5   128.6  Favored     3  47.500     4  0.70     5  0.60  molprobity  1.000  
104  104  p        -146.2   170.9  Favored     7  59.930     7  0.77    10  1.08  molprobity  1.000  
105  105  p         -80.4   175.2  Favored     7  66.580     7  0.68    10  0.67  molprobity  1.000  
106  106  mt-10     -90.7     1.7  Favored     6  86.900     9  0.71    12  0.57  molprobity  1.000  
107  107  ?         -79.7   -55.1  Allowed     5  79.950     5  1.19     8  0.77  molprobity  1.000  
108  108  Cg_endo   -87.4     7.8  Favored     7  60.080     8  0.44    11  0.63  molprobity  1.000  
109  109  ?         -58.2   -20.4  Favored     5  45.120     5  0.44     7  0.86  molprobity  1.000  
110  110  p-90      -59.8   -32.0  Favored    10  30.440    16  0.80    23  0.56  molprobity  1.000  
111  111  ?        -103.3    35.2  Favored     5  39.220     5  0.73     7  1.00  molprobity  1.000  
112  112  OUTLIER   -88.7   -26.3  Favored     9  42.910     8  1.08    10  2.43  molprobity  1.000  
113  113  m        -128.6   123.7  Favored     7  26.440     7  0.92    10  0.77  molprobity  1.000  
114  114  mt        -91.8   152.4  Favored    11  21.950     8  0.53    11  0.94  molprobity  1.000  
115  115  p        -130.3   144.1  Favored     9  21.810     7  0.90    10  0.98  molprobity  1.000  
116  116  ?        -158.2  -173.4  Favored     3  18.310     4  0.86     5  0.79  molprobity  1.000  
117  117  p-80     -139.5   139.3  Favored     7  31.590    11  0.88    15  0.92  molprobity  1.000  
118  118  m-20     -124.9   138.4  Favored     4  19.670     8  1.17    11  2.03  molprobity  1.000  
119  119  m        -114.8   124.4  Favored     7  27.470     7  0.96    10  1.09  molprobity  1.000  
120  120  m-85     -111.1   133.3  Favored     9  26.190    12  1.23    16  0.63  molprobity  1.000  
121  121  p        -129.3   168.0  Favored     7  29.140     7  0.73    10  0.84  molprobity  1.000  
122  122  mmmt      -82.7    -9.8  Favored    13  38.550     9  0.38    11  0.82  molprobity  1.000  
123  123  m        -126.1   154.5  Favored     9  46.620     7  0.98    10  0.75  molprobity  1.000  
124  124  OUTLIER       ?       ?  ?          13  58.750     8  0.67     8  0.88  molprobity  1.000  
125  125  ?             ?       ?  ?          24  53.600    31  3.17    45  3.24  mogul       1.000  
126  126  ?             ?       ?  ?           ?  75.170     ?     ?     ?     ?  ?           1.000  
127  127  ?             ?       ?  ?           ?  77.910     ?     ?     ?     ?  ?           1.000  
128  128  ?             ?       ?  ?           ?  99.180     ?     ?     ?     ?  ?           1.000  
129  129  ?             ?       ?  ?           ?  24.490     ?     ?     ?     ?  ?           1.000  
130  130  ?             ?       ?  ?           ?  23.310     ?     ?     ?     ?  ?           1.000  
131  131  ?             ?       ?  ?           ?  31.570     ?     ?     ?     ?  ?           1.000  
132  132  ?             ?       ?  ?           ?  30.190     ?     ?     ?     ?  ?           1.000  
133  133  ?             ?       ?  ?           ?  25.850     ?     ?     ?     ?  ?           1.000  
134  134  ?             ?       ?  ?           ?  27.230     ?     ?     ?     ?  ?           1.000  
135  135  ?             ?       ?  ?           ?  28.440     ?     ?     ?     ?  ?           1.000  
136  136  ?             ?       ?  ?           ?  22.460     ?     ?     ?     ?  ?           1.000  
137  137  ?             ?       ?  ?           ?  39.380     ?     ?     ?     ?  ?           1.000  
138  138  ?             ?       ?  ?           ?  26.380     ?     ?     ?     ?  ?           1.000  
139  139  ?             ?       ?  ?           ?  25.860     ?     ?     ?     ?  ?           1.000  
140  140  ?             ?       ?  ?           ?  26.950     ?     ?     ?     ?  ?           1.000  
141  141  ?             ?       ?  ?           ?  31.360     ?     ?     ?     ?  ?           1.000  
142  142  ?             ?       ?  ?           ?  25.780     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?  46.130     ?     ?     ?     ?  ?           0.500  
144  144  ?             ?       ?  ?           ?  38.380     ?     ?     ?     ?  ?           1.000  
145  145  ?             ?       ?  ?           ?  29.290     ?     ?     ?     ?  ?           1.000  
146  146  ?             ?       ?  ?           ?  26.110     ?     ?     ?     ?  ?           1.000  
147  147  ?             ?       ?  ?           ?  53.180     ?     ?     ?     ?  ?           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   10  O     1  0.44  2.18  
 2   11  HB3   2  0.45  2.51  
 3   21  HB1   3  0.47  2.50  
 4   50  CE1   3  0.47  2.50  
 5   69  CE2   4  0.44  2.53  
 6  100  HD23  5  0.44  2.37  
 7  100  C     5  0.44  2.37  
 8  109  O     6  0.47  2.14  
 9  112  HB3   6  0.47  2.14  
10  120  CE2   2  0.45  2.51  
11  120  HA    1  0.44  2.18  
12  125  H7    4  0.44  2.53  
#
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
1   93  NE  CZ  NH2  123.306  120.300  0.500  6.01  
2  112  CA  CB  CG   122.522  113.300  1.700  5.42  
3  118  CB  CG  OD2  122.868  118.300  0.900  5.08  
#
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  125  C1   N1   1.41  1.35    221  0.02   3.74  0.01  
 2  125  O1   C1   1.38  1.23   9397  0.02   7.24  0.00  
 3  125  C1   N2   1.44  1.35    221  0.02   5.34  0.01  
 4  125  C5   S1   1.77  1.82     71  0.02  -3.16  0.00  
 5  125  O2   C10  1.39  1.23  10000  0.02   7.93  0.00  
 6  125  O3   S2   1.46  1.43  10000  0.01   2.35  0.00  
 7  125  O4   S2   1.49  1.43  10000  0.01   5.25  0.00  
 8  125  C16  S2   1.64  1.76  10000  0.01  -8.37  0.00  
 9  125  C10  N3   1.44  1.35   2563  0.02   3.94  0.00  
10  125  C11  N3   1.36  1.41  10000  0.02  -2.58  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  125  O1   C1   N1   120.81  125.94    221  1.44  -3.57  0.53  
 2  125  N2   C1   N1   114.68  108.76     91  0.94   6.31  3.90  
 3  125  C2   N1   C1   106.51  112.46     57  1.30  -4.57  2.28  
 4  125  C3   S1   C5    83.65   89.89     56  2.05  -3.04  1.75  
 5  125  C3   C2   N1   105.85  113.03     27  1.27  -5.65  3.54  
 6  125  C4   C2   N1   106.15  102.43     49  1.06   3.50  0.70  
 7  125  C4   N2   C1   104.24  112.62     58  0.93  -8.99  5.36  
 8  125  O3   S2   N4   113.36  109.67     28  1.79   2.06  0.18  
 9  125  O3   S2   C16  101.89  108.05  10000  1.27  -4.87  0.09  
10  125  O4   S2   N4   102.42  109.67     28  1.79  -4.05  4.29  
11  125  C16  S2   N4   115.64  107.40     33  1.54   5.35  3.96  
12  125  C2   C3   S1   108.88  106.31     28  0.86   3.00  0.08  
13  125  C11  N3   C10  123.30  127.50   1282  1.75  -2.40  0.02  
14  125  C2   C4   N2   107.96  102.67     49  1.08   4.92  1.84  
15  125  C5   C4   C2   103.29  108.94     23  1.16  -4.87  3.56  
16  125  C5   C4   N2   108.39  113.13     28  0.90  -5.29  2.12  
17  125  C27  N4   S2   110.96  118.89     70  2.19  -3.62  2.23  
18  125  C4   C5   S1   108.82  105.20     28  0.95   3.80  0.77  
19  125  C9   C10  N3   118.53  114.59   1081  1.76   2.24  0.20  
20  125  C12  C13  C16  122.31  119.45  10000  1.04   2.76  0.00  
21  125  C15  C16  S2   124.10  119.76  10000  1.05   4.13  0.02  
22  125  C26  C21  C20  126.81  120.71     24  2.68   2.28  1.49  
23  125  C28  C27  N4   112.98  107.27     21  1.83   3.12  1.83  
#
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  125  C13  C16  S2  O3   -119.13  64.09  10000  31.52  0.05  2.43  
2  125  C15  C16  S2  O3     61.74  63.96  10000  31.62  0.01  2.18  
3  125  C7   C8   C9  C10   -87.65  61.56   1451  31.80  0.10  3.93  
#
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   8  0.696  0.362   3.877  
  2    2   9  0.739  0.348   2.919  
  3    3   5  0.852  0.378   5.621  
  4    4   4  0.895  0.167   1.159  
  5    5   8  0.943  0.099  -0.297  
  6    6   7  0.923  0.161   1.086  
  7    7   4  0.885  0.134   0.570  
  8    8   7  0.907  0.147   0.812  
  9    9  14  0.921  0.122   0.559  
 10   10  12  0.916  0.142   0.897  
 11   11   8  0.935  0.115   0.005  
 12   12   9  0.938  0.108  -0.318  
 13   13   8  0.924  0.129   0.376  
 14   14   4  0.882  0.134   0.570  
 15   15   6  0.953  0.111   0.034  
 16   16   7  0.923  0.134   0.558  
 17   17  11  0.945  0.099  -0.142  
 18   18   8  0.939  0.147   0.799  
 19   19   7  0.906  0.138   0.662  
 20   20   7  0.950  0.137   0.616  
 21   21   5  0.935  0.096  -0.122  
 22   22   4  0.944  0.120   0.320  
 23   23   5  0.880  0.145   0.876  
 24   24   8  0.826  0.277   2.522  
 25   25   4  0.914  0.133   0.552  
 26   26   5  0.919  0.154   1.059  
 27   27   8  0.914  0.105  -0.161  
 28   28  14  0.964  0.155   0.969  
 29   29  14  0.964  0.155   0.969  
 30   30   4  0.921  0.127   0.445  
 31   31   7  0.911  0.133   0.538  
 32   32  12  0.932  0.128   0.576  
 33   33   9  0.914  0.159   0.250  
 34   34   6  0.922  0.133   0.428  
 35   35   5  0.932  0.127   0.509  
 36   36   7  0.936  0.134   0.573  
 37   37   4  0.949  0.121   0.338  
 38   38   8  0.931  0.137   0.369  
 39   39   5  0.909  0.150   0.978  
 40   40   9  0.898  0.185   0.617  
 41   41   6  0.917  0.147   0.679  
 42   42  22  0.868  0.263   2.034  
 43   43  22  0.868  0.263   2.034  
 44   44  12  0.928  0.107   0.094  
 45   45   7  0.934  0.119   0.240  
 46   46   8  0.928  0.135   0.510  
 47   47   7  0.922  0.139   0.656  
 48   48   4  0.965  0.103   0.016  
 49   49  11  0.954  0.101  -0.474  
 50   50  12  0.891  0.128   0.576  
 51   51   8  0.943  0.118  -0.014  
 52   52   6  0.898  0.155   0.823  
 53   53   5  0.898  0.160   1.181  
 54   54   7  0.846  0.238   2.485  
 55   55   5  0.727  0.397   6.008  
 56   56   7  0.358  0.403   5.822  
 57   57   8  0.725  0.185   1.054  
 58   58   4  0.667  0.370   4.784  
 59   59   6  0.719  0.179   1.253  
 60   60   4  0.919  0.155   0.945  
 61   61   7  0.911  0.124   0.362  
 62   62   5  0.913  0.100  -0.041  
 63   63   8  0.921  0.155   0.957  
 64   64   4  0.913  0.130   0.498  
 65   65  14  0.941  0.124   0.609  
 66   66   7  0.932  0.134   0.558  
 67   67   7  0.955  0.108  -0.004  
 68   68   5  0.931  0.126   0.489  
 69   69  14  0.938  0.134   0.860  
 70   70   9  0.942  0.125  -0.307  
 71   71   8  0.926  0.120   0.088  
 72   72   8  0.866  0.220   1.743  
 73   73  12  0.897  0.143   0.920  
 74   74  11  0.864  0.143   0.176  
 75   75   8  0.942  0.105  -0.161  
 76   76   5  0.960  0.096  -0.122  
 77   77  10  0.891  0.109  -0.012  
 78   78   6  0.958  0.118   0.159  
 79   79   5  0.959  0.110   0.163  
 80   80   7  0.940  0.149   0.851  
 81   81   7  0.957  0.115   0.186  
 82   82  14  0.921  0.132   0.810  
 83   83   6  0.944  0.189   1.432  
 84   84   4  0.959  0.098  -0.073  
 85   85   9  0.899  0.147   0.287  
 86   86  12  0.955  0.122   0.438  
 87   87   7  0.923  0.140   0.707  
 88   88   4  0.932  0.132   0.534  
 89   89   4  0.901  0.168   1.177  
 90   90   5  0.867  0.250   3.014  
 91   91   9  0.681  0.262   1.705  
 92   92   5  0.882  0.137   0.713  
 93   93  11  0.896  0.176   0.687  
 94   94   8  0.952  0.107  -0.114  
 95   95   8  0.941  0.097  -0.293  
 96   96   7  0.946  0.134   0.558  
 97   97   9  0.937  0.188   0.924  
 98   98  14  0.932  0.168   1.712  
 99   99   8  0.939  0.218   2.367  
100  100   8  0.945  0.181   1.539  
101  101   7  0.928  0.148   0.832  
102  102   5  0.886  0.165   1.283  
103  103   4  0.906  0.163   1.088  
104  104   7  0.894  0.165   1.164  
105  105   7  0.728  0.163   1.125  
106  106   9  0.480  0.373   3.273  
107  107   5  0.551  0.413   6.334  
108  108   7  0.670  0.252   2.747  
109  109   5  0.912  0.134   0.652  
110  110  14  0.920  0.165   1.637  
111  111   5  0.865  0.197   1.935  
112  112   8  0.864  0.197   1.749  
113  113   7  0.915  0.170   1.262  
114  114   8  0.933  0.197   1.897  
115  115   7  0.947  0.219   2.462  
116  116   4  0.918  0.196   1.677  
117  117  10  0.878  0.173   1.111  
118  118   8  0.956  0.112  -0.110  
119  119   7  0.904  0.156   0.988  
120  120  11  0.896  0.168   1.459  
121  121   7  0.883  0.153   0.930  
122  122   9  0.937  0.189   0.624  
123  123   7  0.803  0.180   1.596  
124  124   9  0.735  0.223   1.119  
125  125  40  0.914  0.167       ?  
126  126   1  0.947  0.054       ?  
127  127   1  0.975  0.087       ?  
128  128   1  0.946  0.050       ?  
129  129   1  0.924  0.181       ?  
130  130   1  0.904  0.393       ?  
131  131   1  0.826  0.226       ?  
132  132   1  0.868  0.353       ?  
133  133   1  0.793  0.265       ?  
134  134   1  0.910  0.234       ?  
135  135   1  0.878  0.190       ?  
136  136   1  0.927  0.167       ?  
137  137   1  0.875  0.066       ?  
138  138   1  0.938  0.169       ?  
139  139   1  0.953  0.328       ?  
140  140   1  0.962  0.099       ?  
141  141   1  0.865  0.203       ?  
142  142   1  0.957  0.152       ?  
143  143   1  0.937  0.446       ?  
144  144   1  0.639  0.310       ?  
145  145   1  0.900  0.138       ?  
146  146   1  0.962  0.117       ?  
147  147   1  0.599  0.274       ?  
#
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          2.36.2                                                                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  
##
