data_5AP5

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   5AP5       
PDBE  EBI-65038  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    5AP5
_pdbx_vrpt_summary.PDB_deposition_date         2015-09-14
_pdbx_vrpt_summary.PDB_revision_number         2
_pdbx_vrpt_summary.PDB_revision_date           2024-01-10
_pdbx_vrpt_summary.report_creation_date        2024-01-03:00:01
_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      "DUAL SPECIFICITY PROTEIN KINASE TTK"  
2  non-polymer  "tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate"  
3  non-polymer  (2-hydroxyethoxy)acetaldehyde  
4  non-polymer  "TRIETHYLENE GLYCOL"  
5  non-polymer  1,2-ETHANEDIOL  
6  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
E  5  
F  5  
G  6  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.8  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   34.03  141614     ?     ?  
 2  2  1   62.73    3569  2.80  2.80  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    3498  2.80  2.80  
 5  1  3   62.50  138945     ?     ?  
 6  2  3   88.03    3500  2.80  2.80  
 7  1  4   30.17  127900     ?     ?  
 8  2  4   20.66    3078  2.80  2.80  
 9  1  5   36.52  130704     ?     ?  
10  2  5   72.39    3140  2.80  2.80  
#
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  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A   62.50  
4  6  3  A  1  1  A   88.03  
5  7  4  A  1  1  A   30.17  
6  8  4  A  1  1  A   20.66  
#
_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      0.67
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.50
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1976
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  2694
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       1.55
_pdbx_vrpt_summary_geometry.clashscore                     8.36
_pdbx_vrpt_summary_geometry.num_H_reduce                   1839
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1976
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.50
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                2694
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.67
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 106.403
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            90.915
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         85.579
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.45(2.81A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        11086
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.156
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.330
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.478
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.308
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.935
_pdbx_vrpt_summary_diffraction.twin_fraction             -h,-l,-k:0.014
_pdbx_vrpt_summary_diffraction.DCC_R                     0.23
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.25
_pdbx_vrpt_summary_diffraction.EDS_R                     0.23
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.80
_pdbx_vrpt_summary_diffraction.EDS_res_low               59.73
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[71.414,78.326,112.235,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.467
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 7.35% 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         97.55
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      537
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.84
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     4.76
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.80
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        59.73
_pdbx_vrpt_summary_diffraction.PDB_R                     0.20
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.25
#
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   20  PHE  A   515  .  ?        ?     ?     ?     ?  
  2  1  1  A   21  GLN  A   516  .  ?        ?     ?     ?     ?  
  3  1  1  A   22  SER  A   517  .  ?        ?     ?     ?     ?  
  4  1  1  A   23  MET  A   518  .  ?        ?     ?     ?     ?  
  5  1  1  A   24  SER  A   519  .  ?        ?     ?     ?     ?  
  6  1  1  A   25  VAL  A   520  .  ?        ?     ?     ?     ?  
  7  1  1  A   26  LYS  A   521  .  ?        ?     ?     ?     ?  
  8  1  1  A   27  GLY  A   522  .  ?        ?     ?     ?     ?  
  9  1  1  A   28  ARG  A   523  .  ?        ?     ?     ?     ?  
 10  1  1  A   29  ILE  A   524  .  ?        ?     ?     ?     ?  
 11  1  1  A   30  TYR  A   525  .  ?        ?     ?     ?     ?  
 12  1  1  A   31  SER  A   526  .  ?        ?     ?     ?     ?  
 13  1  1  A   32  ILE  A   527  .  ?        ?     ?     ?     ?  
 14  1  1  A   33  LEU  A   528  .  ?        1     ?     ?     ?  
 15  1  1  A   34  LYS  A   529  .  ?        ?     ?     ?     ?  
 16  1  1  A   35  GLN  A   530  .  ?        ?     ?     ?     ?  
 17  1  1  A   36  ILE  A   531  .  ?        ?     ?     ?     ?  
 18  1  1  A   37  GLY  A   532  .  ?        ?     ?     ?     ?  
 19  1  1  A   38  SER  A   533  .  ?        ?     ?     ?     ?  
 20  1  1  A   39  GLY  A   534  .  ?        ?     ?     ?     ?  
 21  1  1  A   40  GLY  A   535  .  ?        ?     ?     ?     ?  
 22  1  1  A   41  SER  A   536  .  ?        1     ?     ?     ?  
 23  1  1  A   42  SER  A   537  .  ?        ?     ?     ?     ?  
 24  1  1  A   43  LYS  A   538  .  ?        ?     ?     ?     ?  
 25  1  1  A   44  VAL  A   539  .  ?        ?     ?     ?     ?  
 26  1  1  A   45  PHE  A   540  .  ?        ?     ?     ?     ?  
 27  1  1  A   46  GLN  A   541  .  ?        ?     ?     ?     ?  
 28  1  1  A   47  VAL  A   542  .  ?        ?     ?     ?     ?  
 29  1  1  A   48  LEU  A   543  .  ?        1     ?     ?     ?  
 30  1  1  A   49  ASN  A   544  .  ?        ?     ?     ?     ?  
 31  1  1  A   50  GLU  A   545  .  ?        ?     ?     ?     ?  
 32  1  1  A   51  LYS  A   546  .  ?        ?     ?     ?     ?  
 33  1  1  A   52  LYS  A   547  .  ?        ?     ?     ?     ?  
 34  1  1  A   53  GLN  A   548  .  ?        ?     ?     ?     ?  
 35  1  1  A   54  ILE  A   549  .  ?        ?     ?     ?     ?  
 36  1  1  A   55  TYR  A   550  .  ?        ?     ?     ?     ?  
 37  1  1  A   56  ALA  A   551  .  ?        ?     ?     ?     ?  
 38  1  1  A   57  ILE  A   552  .  ?        ?     ?     ?     ?  
 39  1  1  A   58  LYS  A   553  .  ?        ?     ?     ?     ?  
 40  1  1  A   59  TYR  A   554  .  ?        ?     ?     ?     ?  
 41  1  1  A   60  VAL  A   555  .  ?        1     ?     ?     ?  
 42  1  1  A   61  ASN  A   556  .  ?        1     ?     ?     ?  
 43  1  1  A   62  LEU  A   557  .  ?        ?     ?     ?     ?  
 44  1  1  A   63  GLU  A   558  .  ?        ?     ?     ?     ?  
 45  1  1  A   64  GLU  A   559  .  ?        ?     ?     ?     ?  
 46  1  1  A   65  ALA  A   560  .  ?        ?     ?     ?     ?  
 47  1  1  A   66  ASP  A   561  .  ?        ?     ?     ?     ?  
 48  1  1  A   67  ASN  A   562  .  ?        ?     ?     ?     ?  
 49  1  1  A   68  GLN  A   563  .  ?        ?     ?     ?     ?  
 50  1  1  A   69  THR  A   564  .  ?        ?     ?     ?     ?  
 51  1  1  A   70  LEU  A   565  .  ?        ?     ?     ?     ?  
 52  1  1  A   71  ASP  A   566  .  ?        ?     ?     ?     ?  
 53  1  1  A   72  SER  A   567  .  ?        ?     ?     ?     ?  
 54  1  1  A   73  TYR  A   568  .  ?        ?     ?     ?     ?  
 55  1  1  A   74  ARG  A   569  .  ?        ?     ?     ?     ?  
 56  1  1  A   75  ASN  A   570  .  ?        ?     ?     ?     ?  
 57  1  1  A   76  GLU  A   571  .  ?        2     ?     ?     ?  
 58  1  1  A   77  ILE  A   572  .  ?        ?     ?     ?     ?  
 59  1  1  A   78  ALA  A   573  .  ?        ?     ?     ?     ?  
 60  1  1  A   79  TYR  A   574  .  ?        4     ?     ?     ?  
 61  1  1  A   80  LEU  A   575  .  ?        ?     ?     ?     ?  
 62  1  1  A   81  ASN  A   576  .  ?        ?     ?     ?     ?  
 63  1  1  A   82  LYS  A   577  .  ?        ?     ?     ?     ?  
 64  1  1  A   83  LEU  A   578  .  ?        4     ?     ?     ?  
 65  1  1  A   84  GLN  A   579  .  ?        1     ?     ?     ?  
 66  1  1  A   85  GLN  A   580  .  ?        ?     ?     ?     ?  
 67  1  1  A   86  HIS  A   581  .  ?        ?     ?     ?     ?  
 68  1  1  A   87  SER  A   582  .  ?        ?     ?     ?     ?  
 69  1  1  A   88  ASP  A   583  .  ?        1     ?     ?     ?  
 70  1  1  A   89  LYS  A   584  .  ?        ?     ?     ?     ?  
 71  1  1  A   90  ILE  A   585  .  ?        ?     ?     ?     ?  
 72  1  1  A   91  ILE  A   586  .  ?        ?     ?     ?     ?  
 73  1  1  A   92  ARG  A   587  .  ?        1     ?     ?     ?  
 74  1  1  A   93  LEU  A   588  .  ?        1     ?     ?     ?  
 75  1  1  A   94  TYR  A   589  .  ?        ?     ?     ?     ?  
 76  1  1  A   95  ASP  A   590  .  ?        ?     ?     ?     ?  
 77  1  1  A   96  TYR  A   591  .  ?        ?     ?     ?     ?  
 78  1  1  A   97  GLU  A   592  .  ?        ?     ?     ?     ?  
 79  1  1  A   98  ILE  A   593  .  ?        1     ?     ?     ?  
 80  1  1  A   99  THR  A   594  .  ?        ?     ?     ?     ?  
 81  1  1  A  100  ASP  A   595  .  ?        ?     ?     ?     ?  
 82  1  1  A  101  GLN  A   596  .  ?        ?     ?     ?     ?  
 83  1  1  A  102  TYR  A   597  .  ?        ?     ?     ?     ?  
 84  1  1  A  103  ILE  A   598  .  ?        1     ?     ?     ?  
 85  1  1  A  104  TYR  A   599  .  ?        ?     ?     ?     ?  
 86  1  1  A  105  MET  A   600  .  ?        ?     ?     ?     ?  
 87  1  1  A  106  VAL  A   601  .  ?        ?     ?     ?     ?  
 88  1  1  A  107  MET  A   602  .  ?        ?     ?     ?     ?  
 89  1  1  A  108  GLU  A   603  .  ?        1     ?     ?     ?  
 90  1  1  A  109  CYS  A   604  .  ?        ?     ?     ?     ?  
 91  1  1  A  110  GLY  A   605  .  ?        ?     ?     ?     ?  
 92  1  1  A  111  ASN  A   606  .  ?        ?     ?     ?     ?  
 93  1  1  A  112  ILE  A   607  .  ?        ?     ?     ?     ?  
 94  1  1  A  113  ASP  A   608  .  ?        ?     ?     ?     ?  
 95  1  1  A  114  LEU  A   609  .  ?        1     ?     ?     ?  
 96  1  1  A  115  ASN  A   610  .  ?        ?     ?     ?     ?  
 97  1  1  A  116  GLY  A   611  .  ?        ?     ?     ?     ?  
 98  1  1  A  117  TRP  A   612  .  ?        ?     ?     ?     ?  
 99  1  1  A  118  LEU  A   613  .  ?        ?     ?     ?     ?  
100  1  1  A  119  LYS  A   614  .  ?        ?     ?     ?     ?  
101  1  1  A  120  LYS  A   615  .  ?        ?     ?     ?     ?  
102  1  1  A  121  LYS  A   616  .  ?        ?     ?     ?     ?  
103  1  1  A  122  LYS  A   617  .  ?        ?     ?     ?     ?  
104  1  1  A  123  SER  A   618  .  ?        ?     ?     ?     ?  
105  1  1  A  124  ILE  A   619  .  ?        ?     ?     ?     ?  
106  1  1  A  125  ASP  A   620  .  ?        ?     ?     ?     ?  
107  1  1  A  126  PRO  A   621  .  ?        ?     ?     ?     ?  
108  1  1  A  127  TRP  A   622  .  ?        ?     ?     ?     ?  
109  1  1  A  128  GLU  A   623  .  ?        ?     ?     ?     ?  
110  1  1  A  129  ARG  A   624  .  ?        ?     ?     ?     ?  
111  1  1  A  130  LYS  A   625  .  ?        ?     ?     ?     ?  
112  1  1  A  131  SER  A   626  .  ?        ?     ?     ?     ?  
113  1  1  A  132  TYR  A   627  .  ?        ?     ?     ?     ?  
114  1  1  A  133  TRP  A   628  .  ?        1     ?     ?     ?  
115  1  1  A  134  LYS  A   629  .  ?        1     ?     ?     ?  
116  1  1  A  135  ASN  A   630  .  ?        ?     ?     ?     ?  
117  1  1  A  136  MET  A   631  .  ?        ?     ?     ?     ?  
118  1  1  A  137  LEU  A   632  .  ?        1     ?     ?     ?  
119  1  1  A  138  GLU  A   633  .  ?        ?     ?     ?     ?  
120  1  1  A  139  ALA  A   634  .  ?        ?     ?     ?     ?  
121  1  1  A  140  VAL  A   635  .  ?        ?     ?     ?     ?  
122  1  1  A  141  HIS  A   636  .  ?        ?     ?     ?     ?  
123  1  1  A  142  THR  A   637  .  ?        ?     ?     ?     ?  
124  1  1  A  143  ILE  A   638  .  ?        ?     ?     ?     ?  
125  1  1  A  144  HIS  A   639  .  ?        ?     ?     ?     ?  
126  1  1  A  145  GLN  A   640  .  ?        ?     ?     ?     ?  
127  1  1  A  146  HIS  A   641  .  ?        2     ?     ?     ?  
128  1  1  A  147  GLY  A   642  .  ?        ?     ?     ?     ?  
129  1  1  A  148  ILE  A   643  .  ?        3     ?     ?     ?  
130  1  1  A  149  VAL  A   644  .  ?        ?     ?     ?     ?  
131  1  1  A  150  HIS  A   645  .  ?        2     ?     ?     ?  
132  1  1  A  151  SER  A   646  .  ?        1     ?     ?     ?  
133  1  1  A  152  ASP  A   647  .  ?        1     ?     ?     ?  
134  1  1  A  153  LEU  A   648  .  ?        ?     ?     ?     ?  
135  1  1  A  154  LYS  A   649  .  ?        ?     ?     ?     ?  
136  1  1  A  155  PRO  A   650  .  ?        ?     ?     ?     ?  
137  1  1  A  156  ALA  A   651  .  ?        ?     ?     ?     ?  
138  1  1  A  157  ASN  A   652  .  ?        ?     ?     ?     ?  
139  1  1  A  158  PHE  A   653  .  ?        1     ?     ?     ?  
140  1  1  A  159  LEU  A   654  .  ?        ?     ?     ?     ?  
141  1  1  A  160  ILE  A   655  .  ?        ?     ?     ?     ?  
142  1  1  A  161  VAL  A   656  .  ?        ?     ?     ?     ?  
143  1  1  A  162  ASP  A   657  .  ?        ?     ?     ?     ?  
144  1  1  A  163  GLY  A   658  .  ?        ?     ?     ?     ?  
145  1  1  A  164  MET  A   659  .  ?        ?     ?     ?     ?  
146  1  1  A  165  LEU  A   660  .  ?        2     ?     ?     ?  
147  1  1  A  166  LYS  A   661  .  ?        ?     ?     ?     ?  
148  1  1  A  167  LEU  A   662  .  ?        ?     ?     ?     ?  
149  1  1  A  168  ILE  A   663  .  ?        ?     ?     ?     ?  
150  1  1  A  169  ASP  A   664  .  ?        ?     ?     ?     ?  
151  1  1  A  170  PHE  A   665  .  ?        1     ?     ?     ?  
152  1  1  A  171  GLY  A   666  .  ?        ?     ?     ?     ?  
153  1  1  A  172  ILE  A   667  .  ?        1     ?     ?     ?  
154  1  1  A  173  ALA  A   668  .  ?        ?     ?     ?     ?  
155  1  1  A  190  GLY  A   685  .  ?        ?     ?     ?     ?  
156  1  1  A  191  THR  A   686  .  ?        ?     ?     ?     ?  
157  1  1  A  192  VAL  A   687  .  ?        ?     ?     ?     ?  
158  1  1  A  193  ASN  A   688  .  ?        2     ?     ?     ?  
159  1  1  A  194  TYR  A   689  .  ?        ?     ?     ?     ?  
160  1  1  A  195  MET  A   690  .  ?        ?     ?     ?     ?  
161  1  1  A  196  PRO  A   691  .  ?        ?     ?     ?     ?  
162  1  1  A  197  PRO  A   692  .  ?        1     ?     ?     ?  
163  1  1  A  198  GLU  A   693  .  ?        ?     ?     ?     ?  
164  1  1  A  199  ALA  A   694  .  ?        ?     ?     ?     ?  
165  1  1  A  200  ILE  A   695  .  ?        1     ?     ?     ?  
166  1  1  A  201  LYS  A   696  .  ?        ?     ?     ?     ?  
167  1  1  A  202  ASP  A   697  .  ?        ?     ?     ?     ?  
168  1  1  A  203  MET  A   698  .  ?        ?     ?     ?     ?  
169  1  1  A  216  ILE  A   711  .  ?        ?     ?     ?     ?  
170  1  1  A  217  SER  A   712  .  ?        ?     ?     ?     ?  
171  1  1  A  218  PRO  A   713  .  ?        ?     ?     ?     ?  
172  1  1  A  219  LYS  A   714  .  ?        ?     ?     ?     ?  
173  1  1  A  220  SER  A   715  .  ?        ?     ?     ?     ?  
174  1  1  A  221  ASP  A   716  .  ?        ?     ?     ?     ?  
175  1  1  A  222  VAL  A   717  .  ?        ?     ?     ?     ?  
176  1  1  A  223  TRP  A   718  .  ?        ?     ?     ?     ?  
177  1  1  A  224  SER  A   719  .  ?        ?     ?     ?     ?  
178  1  1  A  225  LEU  A   720  .  ?        1     ?     ?     ?  
179  1  1  A  226  GLY  A   721  .  ?        ?     ?     ?     ?  
180  1  1  A  227  CYS  A   722  .  ?        ?     ?     ?     ?  
181  1  1  A  228  ILE  A   723  .  ?        1     ?     ?     ?  
182  1  1  A  229  LEU  A   724  .  ?        ?     ?     ?     ?  
183  1  1  A  230  TYR  A   725  .  ?        ?     ?     ?     ?  
184  1  1  A  231  TYR  A   726  .  ?        ?     ?     ?     ?  
185  1  1  A  232  MET  A   727  .  ?        ?     ?     ?     ?  
186  1  1  A  233  THR  A   728  .  ?        ?     ?     ?     ?  
187  1  1  A  234  TYR  A   729  .  ?        ?     ?     ?     ?  
188  1  1  A  235  GLY  A   730  .  ?        ?     ?     ?     ?  
189  1  1  A  236  LYS  A   731  .  ?        ?     ?     ?     ?  
190  1  1  A  237  THR  A   732  .  ?        2     ?     ?     ?  
191  1  1  A  238  PRO  A   733  .  ?        ?     ?     ?     ?  
192  1  1  A  239  PHE  A   734  .  ?        ?     ?     ?     ?  
193  1  1  A  240  GLN  A   735  .  ?        ?     ?     ?     ?  
194  1  1  A  241  GLN  A   736  .  ?        ?     ?     ?     ?  
195  1  1  A  242  ILE  A   737  .  ?        ?     ?     ?     ?  
196  1  1  A  243  ILE  A   738  .  ?        ?     ?     ?     ?  
197  1  1  A  244  ASN  A   739  .  ?        1     ?     ?     ?  
198  1  1  A  245  GLN  A   740  .  ?        ?     ?     ?     ?  
199  1  1  A  246  ILE  A   741  .  ?        ?     ?     ?     ?  
200  1  1  A  247  SER  A   742  .  ?        1     ?     ?     ?  
201  1  1  A  248  LYS  A   743  .  ?        ?     ?     ?     ?  
202  1  1  A  249  LEU  A   744  .  ?        ?     ?     ?     ?  
203  1  1  A  250  HIS  A   745  .  ?        ?     ?     ?     ?  
204  1  1  A  251  ALA  A   746  .  ?        ?     ?     ?     ?  
205  1  1  A  252  ILE  A   747  .  ?        ?     ?     ?     ?  
206  1  1  A  253  ILE  A   748  .  ?        ?     ?     ?     ?  
207  1  1  A  254  ASP  A   749  .  ?        ?     ?     ?     ?  
208  1  1  A  255  PRO  A   750  .  ?        ?     ?     ?     ?  
209  1  1  A  256  ASN  A   751  .  ?        ?     ?     ?     ?  
210  1  1  A  257  HIS  A   752  .  ?        ?     ?     ?     ?  
211  1  1  A  258  GLU  A   753  .  ?        ?     ?     ?     ?  
212  1  1  A  259  ILE  A   754  .  ?        ?     ?     ?     ?  
213  1  1  A  260  GLU  A   755  .  ?        ?     ?     ?     ?  
214  1  1  A  261  PHE  A   756  .  ?        ?     ?     ?     ?  
215  1  1  A  262  PRO  A   757  .  ?        ?     ?     ?     ?  
216  1  1  A  263  ASP  A   758  .  ?        ?     ?     ?     ?  
217  1  1  A  264  ILE  A   759  .  ?        ?     ?     ?     ?  
218  1  1  A  265  PRO  A   760  .  ?        ?     ?     ?     ?  
219  1  1  A  266  GLU  A   761  .  ?        ?     ?     ?     ?  
220  1  1  A  267  LYS  A   762  .  ?        ?     ?     ?     ?  
221  1  1  A  268  ASP  A   763  .  ?        ?     ?     ?     ?  
222  1  1  A  269  LEU  A   764  .  ?        ?     ?     ?     ?  
223  1  1  A  270  GLN  A   765  .  ?        ?     ?     ?     ?  
224  1  1  A  271  ASP  A   766  .  ?        ?     ?     ?     ?  
225  1  1  A  272  VAL  A   767  .  ?        ?     ?     ?     ?  
226  1  1  A  273  LEU  A   768  .  ?        ?     ?     ?     ?  
227  1  1  A  274  LYS  A   769  .  ?        ?     ?     ?     ?  
228  1  1  A  275  CYS  A   770  .  ?        ?     ?     ?     ?  
229  1  1  A  276  CYS  A   771  .  ?        ?     ?     ?     ?  
230  1  1  A  277  LEU  A   772  .  ?        ?     ?     ?     ?  
231  1  1  A  278  LYS  A   773  .  ?        ?     ?     ?     ?  
232  1  1  A  279  ARG  A   774  .  ?        ?     ?     ?     ?  
233  1  1  A  280  ASP  A   775  .  ?        ?     ?     ?     ?  
234  1  1  A  281  PRO  A   776  .  ?        ?     ?     ?     ?  
235  1  1  A  282  LYS  A   777  .  ?        ?     ?     ?     ?  
236  1  1  A  283  GLN  A   778  .  ?        ?     ?     ?     ?  
237  1  1  A  284  ARG  A   779  .  ?        ?     ?     ?     ?  
238  1  1  A  285  ILE  A   780  .  ?        ?     ?     ?     ?  
239  1  1  A  286  SER  A   781  .  ?        ?     ?     ?     ?  
240  1  1  A  287  ILE  A   782  .  ?        ?     ?     ?     ?  
241  1  1  A  288  PRO  A   783  .  ?        ?     ?     ?     ?  
242  1  1  A  289  GLU  A   784  .  ?        ?     ?     ?     ?  
243  1  1  A  290  LEU  A   785  .  ?        ?     ?     ?     ?  
244  1  1  A  291  LEU  A   786  .  ?        ?     ?     ?     ?  
245  1  1  A  292  ALA  A   787  .  ?        ?     ?     ?     ?  
246  1  1  A  293  HIS  A   788  .  ?        ?     ?     ?     ?  
247  1  1  A  294  PRO  A   789  .  ?        1     ?     ?     ?  
248  1  1  A  295  TYR  A   790  .  ?        ?     ?     ?     ?  
249  1  1  A  296  VAL  A   791  .  ?        1     ?     ?     ?  
250  1  1  A  297  GLN  A   792  .  ?        ?     ?     ?     ?  
251  1  1  A  298  ILE  A   793  .  ?        1     ?     ?     ?  
252  1  1  A  299  GLN  A   794  .  ?        ?     ?     ?     ?  
253  1  2  B    .  7RO  A  1795  .  ?        9     5     6     4  
254  1  3  C    .  1KA  A  1796  .  ?        2     1     1     ?  
255  1  4  D    .  PGE  A  1797  .  ?        ?     ?     ?     ?  
256  1  5  E    .  EDO  A  1798  .  ?        ?     ?     ?     1  
257  1  5  F    .  EDO  A  1799  .  ?        ?     ?     ?     ?  
258  1  6  G    .  HOH  A  2001  .  ?        ?     ?     ?     ?  
259  1  6  G    .  HOH  A  2002  .  ?        ?     ?     ?     ?  
260  1  6  G    .  HOH  A  2003  .  ?        ?     ?     ?     ?  
261  1  6  G    .  HOH  A  2004  .  ?        ?     ?     ?     ?  
262  1  6  G    .  HOH  A  2005  .  ?        ?     ?     ?     ?  
263  1  6  G    .  HOH  A  2006  .  ?        ?     ?     ?     ?  
#
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  p90           ?       ?  ?           8  159.720    12  0.65    16  0.52  molprobity  1.000  
  2    2  ?         -67.0   144.2  Favored     2  139.030     5  0.45     7  0.24  molprobity  1.000  
  3    3  p        -114.8   128.3  Favored     5  135.320     6  0.22     8  0.56  molprobity  1.000  
  4    4  ptt?     -116.7   156.6  Favored     9  114.180     8  0.43    10  1.11  molprobity  1.000  
  5    5  t        -112.7   126.6  Favored     5  105.080     6  0.31     8  0.48  molprobity  1.000  
  6    6  t        -126.8   113.1  Favored     9   88.190     7  0.37    10  1.18  molprobity  1.000  
  7    7  mmtp       48.2    54.9  Favored    13   99.760     9  0.63    11  0.76  molprobity  1.000  
  8    8  ?          81.0   -37.7  Favored     3  108.130     4  0.50     5  1.00  molprobity  1.000  
  9    9  ?         -66.6   137.6  Favored     4  101.010     6  0.44     8  0.47  molprobity  1.000  
 10   10  mm        -97.8   132.9  Favored    11  110.360     8  0.81    11  0.79  molprobity  1.000  
 11   11  m-85     -121.8   134.9  Favored     9   94.100    13  0.30    18  0.38  molprobity  1.000  
 12   12  m        -105.4   112.2  Favored     5  103.850     6  0.60     8  0.86  molprobity  1.000  
 13   13  mt        -62.8   121.9  Favored    11  102.400     8  0.66    11  0.56  molprobity  1.000  
 14   14  mt        -93.4   -47.3  Favored    11  107.990     8  0.47    11  0.69  molprobity  1.000  
 15   15  ?        -158.1   166.5  Favored     2  108.270     5  0.23     7  0.42  molprobity  1.000  
 16   16  tt0       -98.7   125.7  Favored     8  121.010     9  0.34    12  0.83  molprobity  1.000  
 17   17  mt        -79.5   -52.6  Favored    11  106.500     8  0.41    11  0.34  molprobity  1.000  
 18   18  ?        -158.6   178.2  Favored     3  111.890     4  0.33     5  0.48  molprobity  1.000  
 19   19  p        -152.4   112.0  Favored     5  128.190     6  0.38     8  0.73  molprobity  1.000  
 20   20  ?         -77.6  -158.5  Favored     3  129.710     4  0.39     5  0.40  molprobity  1.000  
 21   21  ?         -54.3   -70.7  Allowed     3  135.340     4  0.33     5  0.79  molprobity  1.000  
 22   22  p        -115.2    13.0  Favored     5  125.450     6  0.30     8  0.85  molprobity  1.000  
 23   23  ?         -99.9   158.5  Favored     2  106.190     5  0.37     7  0.75  molprobity  1.000  
 24   24  ?        -154.8   120.4  Favored     4   96.190     6  0.32     8  0.54  molprobity  1.000  
 25   25  t        -102.4   128.6  Favored     9   89.680     7  0.36    10  0.80  molprobity  1.000  
 26   26  m-85     -121.4   154.1  Favored     9   96.840    12  0.53    16  0.50  molprobity  1.000  
 27   27  tt0       -99.4   127.8  Favored     8   95.580     9  0.37    12  0.85  molprobity  1.000  
 28   28  m        -130.1   166.8  Favored     9   87.450     7  0.69    10  0.73  molprobity  1.000  
 29   29  mt       -123.5   131.3  Favored    11   95.580     8  0.56    11  0.89  molprobity  1.000  
 30   30  p-10      -84.3  -166.4  Allowed     6   98.990     8  0.74    11  0.96  molprobity  1.000  
 31   31  mp0       -74.3   -28.3  Favored     6  117.280     9  0.57    12  0.59  molprobity  1.000  
 32   32  ?         -85.2     8.0  Favored     2  106.750     5  0.68     7  1.17  molprobity  1.000  
 33   33  ?          64.1    20.5  Favored     2  105.070     5  0.61     7  0.70  molprobity  1.000  
 34   34  mt-30     -81.5   144.8  Favored     8  109.710     9  0.30    12  0.68  molprobity  1.000  
 35   35  tt        -89.5   131.6  Favored    11   98.220     8  0.63    11  0.94  molprobity  1.000  
 36   36  m-85     -137.9   177.1  Favored     9   91.870    13  0.40    18  0.39  molprobity  1.000  
 37   37  ?        -124.3   122.8  Favored     5   82.580     5  0.52     7  0.74  molprobity  1.000  
 38   38  mt       -111.7   124.8  Favored    11   86.100     8  0.59    11  0.73  molprobity  1.000  
 39   39  tttt     -101.2   120.3  Favored    13   78.310     9  0.48    11  0.80  molprobity  1.000  
 40   40  t80      -102.0   130.6  Favored     9   89.780    13  0.36    18  0.45  molprobity  1.000  
 41   41  t        -124.5   138.8  Favored     9   88.870     7  0.24    10  0.57  molprobity  1.000  
 42   42  t-20     -101.1   119.9  Favored     6  107.550     8  0.33    11  0.42  molprobity  1.000  
 43   43  mt        -99.5    11.0  Favored    11  102.310     8  0.67    11  0.65  molprobity  1.000  
 44   44  mt-10     -57.1   -53.0  Favored     6  136.920     9  0.43    12  0.68  molprobity  1.000  
 45   45  ?         -98.2    -0.5  Favored     2  133.680     5  0.48     7  0.54  molprobity  1.000  
 46   46  ?         -73.2   126.5  Favored     5  126.430     5  0.48     7  0.78  molprobity  1.000  
 47   47  p-10      -77.4   164.8  Favored     4  146.370     8  0.53    11  0.41  molprobity  1.000  
 48   48  t30       -59.2   -35.5  Favored     6  135.280     8  0.50    11  0.54  molprobity  1.000  
 49   49  ?         -67.4   -34.8  Favored     2  117.360     5  0.48     7  0.56  molprobity  1.000  
 50   50  m         -69.6   -46.7  Favored     7  108.320     7  0.45    10  0.48  molprobity  1.000  
 51   51  mt        -58.0   -40.4  Favored    11   94.840     8  0.33    11  0.52  molprobity  1.000  
 52   52  m-20      -67.3   -39.7  Favored     4  106.590     8  0.47    11  0.65  molprobity  1.000  
 53   53  p         -60.0   -40.0  Favored     5   92.680     6  0.46     8  0.76  molprobity  1.000  
 54   54  m-30      -66.8   -46.9  Favored     9   91.130    13  0.29    18  0.50  molprobity  1.000  
 55   55  mtt85     -62.0   -44.6  Favored    13   87.370    11  0.43    14  0.56  molprobity  1.000  
 56   56  t-20      -64.5   -44.0  Favored     6   87.560     8  0.44    11  0.47  molprobity  1.000  
 57   57  tt0       -71.2   -30.8  Favored     6   97.110     9  0.45    12  1.06  molprobity  1.000  
 58   58  mt        -65.9   -47.0  Favored    11   80.220     8  0.66    11  0.55  molprobity  1.000  
 59   59  ?         -62.5   -38.8  Favored     5   86.070     5  0.31     7  0.26  molprobity  1.000  
 60   60  m-85      -70.3   -43.8  Favored     9   89.720    13  0.50    18  0.60  molprobity  1.000  
 61   61  tp        -60.7   -36.1  Favored    11   77.090     8  0.53    11  0.80  molprobity  1.000  
 62   62  t-20      -69.1   -49.5  Favored     6   92.790     8  0.61    11  0.56  molprobity  1.000  
 63   63  ?         -69.5   -42.7  Favored     4   84.310     6  0.47     8  0.65  molprobity  1.000  
 64   64  mt        -70.6    -7.3  Favored    11   81.020     8  0.58    11  0.86  molprobity  1.000  
 65   65  mm100     -55.6   -49.6  Favored     8   94.390     9  0.77    12  1.41  molprobity  1.000  
 66   66  mp0       -67.6   -46.2  Favored     8  117.590     9  0.42    12  0.51  molprobity  1.000  
 67   67  m80       -68.5   -34.2  Favored     7  102.500    11  0.37    15  0.75  molprobity  1.000  
 68   68  t        -147.1   149.9  Favored     5   88.190     6  0.35     8  0.83  molprobity  1.000  
 69   69  p-10      -93.7     0.4  Favored     4   99.370     8  0.41    11  0.48  molprobity  1.000  
 70   70  mmtm      -91.5     3.1  Favored    13   85.810     9  0.41    11  0.80  molprobity  1.000  
 71   71  mt       -107.8   130.1  Favored    11   76.540     8  0.95    11  1.15  molprobity  1.000  
 72   72  tt        -49.6   123.4  Favored    11   78.840     8  0.91    11  0.71  molprobity  1.000  
 73   73  mmp_?     -61.8   128.2  Favored    13  102.930    11  0.51    14  1.28  molprobity  1.000  
 74   74  tp       -107.5   105.7  Favored    11   74.740     8  0.56    11  1.02  molprobity  1.000  
 75   75  m-85      -79.5   -51.9  Favored     9   86.850    13  0.38    18  0.37  molprobity  1.000  
 76   76  t0       -148.9   169.6  Favored     4   91.340     8  0.57    11  0.69  molprobity  1.000  
 77   77  p90      -157.3   160.1  Favored     9   92.540    13  0.54    18  0.74  molprobity  1.000  
 78   78  tt0      -141.1   120.9  Favored     6   92.920     9  0.24    12  0.69  molprobity  1.000  
 79   79  mt       -122.6   128.6  Favored    11   87.580     8  0.48    11  0.67  molprobity  1.000  
 80   80  p        -130.3  -179.6  Favored     7   86.670     7  0.39    10  0.88  molprobity  1.000  
 81   81  m-20      -73.4   -16.0  Favored     4   95.440     8  0.42    11  0.72  molprobity  1.000  
 82   82  mp0       -98.8   -29.4  Favored     8  102.980     9  0.56    12  0.79  molprobity  1.000  
 83   83  p90      -163.7   171.8  Favored     9   86.730    13  0.30    18  0.83  molprobity  1.000  
 84   84  mt       -132.2   141.0  Favored    11   82.340     8  0.48    11  0.95  molprobity  1.000  
 85   85  m-85     -132.3   125.3  Favored     9   90.600    13  0.33    18  0.81  molprobity  1.000  
 86   86  mtp      -122.5   127.2  Favored     9   77.260     8  0.38    10  0.70  molprobity  1.000  
 87   87  t        -103.7   104.5  Favored     9   77.970     7  0.35    10  0.91  molprobity  1.000  
 88   88  mtm      -115.0   171.5  Favored     9   76.320     8  0.37    10  0.43  molprobity  1.000  
 89   89  pt-20     -74.5   153.7  Favored     6   83.320     9  0.38    12  0.83  molprobity  1.000  
 90   90  t        -101.1   125.0  Favored     5   89.750     6  0.37     8  0.57  molprobity  1.000  
 91   91  ?         -92.1   170.1  Favored     3   90.690     4  0.20     5  0.59  molprobity  1.000  
 92   92  OUTLIER   -81.6   -52.9  Favored     6  107.430     8  0.79    11  1.13  molprobity  1.000  
 93   93  tt       -162.2   161.1  Allowed    11  101.180     8  0.57    11  0.60  molprobity  1.000  
 94   94  p-10      -84.6   151.4  Favored     4  106.350     8  0.29    11  0.66  molprobity  1.000  
 95   95  tp        -55.1   -35.6  Favored    11  102.330     8  0.53    11  0.63  molprobity  1.000  
 96   96  t30       -63.4   -41.4  Favored     6  127.750     8  0.31    11  0.41  molprobity  1.000  
 97   97  ?         -74.4   -45.5  Favored     3  123.860     4  0.14     5  0.64  molprobity  1.000  
 98   98  t90       -62.0   -40.8  Favored    10  126.180    16  0.45    23  0.36  molprobity  1.000  
 99   99  ?         -67.9   -37.1  Favored     2  124.840     5  0.53     7  0.75  molprobity  1.000  
100  100  ?         -64.0   -34.0  Favored     2  133.450     5  0.61     7  0.65  molprobity  1.000  
101  101  ?         -80.5   -44.9  Favored     2  139.680     5  0.69     7  0.48  molprobity  1.000  
102  102  ?         -80.6   113.9  Favored     2  139.720     5  0.32     7  0.73  molprobity  1.000  
103  103  ?         -72.1   -46.3  Favored     2  152.710     5  0.36     7  0.43  molprobity  1.000  
104  104  ?        -101.4   137.1  Favored     2  148.040     5  0.24     7  0.52  molprobity  1.000  
105  105  tp       -120.5   115.7  Favored    11  130.290     8  0.56    11  0.87  molprobity  1.000  
106  106  t70       -67.3   129.8  Favored     4  134.890     8  0.48    12  0.77  molprobity  1.000  
107  107  Cg_exo    -53.8   -37.3  Favored     7  122.430     8  0.51    11  0.78  molprobity  1.000  
108  108  t-105     -66.7   -44.8  Favored    10  119.500    16  0.52    23  0.51  molprobity  1.000  
109  109  tt0       -59.5   -51.9  Favored     6  110.780     9  0.40    12  0.81  molprobity  1.000  
110  110  ttp180    -56.7   -50.3  Favored    13   98.170    11  0.30    14  0.62  molprobity  1.000  
111  111  ?         -60.8   -50.0  Favored     6   92.450     7  0.50     9  0.49  molprobity  1.000  
112  112  t         -59.7   -39.8  Favored     5   94.370     6  0.33     8  0.38  molprobity  1.000  
113  113  m-30      -69.4   -43.0  Favored     9   93.840    13  0.36    18  0.31  molprobity  1.000  
114  114  t-105     -56.5   -47.3  Favored    10   84.050    16  0.37    23  0.45  molprobity  1.000  
115  115  mttt      -53.6   -47.1  Favored    13   83.710     9  0.41    11  0.86  molprobity  1.000  
116  116  m120      -61.0   -52.1  Favored     6   80.900     8  0.47    11  0.74  molprobity  1.000  
117  117  mtm       -56.5   -40.9  Favored     9   79.160     8  0.80    10  0.35  molprobity  1.000  
118  118  mt        -64.3   -43.8  Favored    11   77.680     8  0.71    11  0.78  molprobity  1.000  
119  119  tt0       -63.0   -44.4  Favored     6   98.980     9  0.46    12  0.58  molprobity  1.000  
120  120  ?         -65.9   -53.9  Favored     5   75.070     5  0.44     7  0.62  molprobity  1.000  
121  121  t         -64.9   -31.2  Favored     9   75.020     7  0.54    10  0.64  molprobity  1.000  
122  122  t-160     -65.1   -43.3  Favored     7   81.020    11  0.25    15  0.43  molprobity  1.000  
123  123  m         -60.8   -48.9  Favored     7   78.150     7  0.35    10  0.37  molprobity  1.000  
124  124  pt        -61.6   -37.8  Favored    11   74.410     8  0.69    11  0.91  molprobity  1.000  
125  125  m170      -63.8   -38.8  Favored     7   78.120    11  0.21    15  0.25  molprobity  1.000  
126  126  mt-30     -61.3   -36.2  Favored     8   91.100     9  0.30    12  0.37  molprobity  1.000  
127  127  m80       -88.8     4.7  Favored     7   95.610    11  0.18    15  0.26  molprobity  1.000  
128  128  ?          89.6     8.4  Favored     3   90.920     4  0.31     5  0.68  molprobity  1.000  
129  129  mt       -100.3   128.4  Favored    11   87.610     8  0.24    11  0.57  molprobity  1.000  
130  130  t        -114.3   123.5  Favored     9   86.160     7  0.28    10  0.58  molprobity  1.000  
131  131  t-80      -63.5   -47.3  Favored     7   87.380    11  0.22    15  0.38  molprobity  1.000  
132  132  p          78.7    -5.4  Favored     5  110.320     6  0.18     8  0.25  molprobity  1.000  
133  133  t70      -151.9    74.4  Allowed     4  108.890     8  0.22    11  0.26  molprobity  1.000  
134  134  mt        -98.8   126.3  Favored    11   86.700     8  0.23    11  0.46  molprobity  1.000  
135  135  ?        -136.1   156.7  Favored     6   86.610     7  0.30    10  0.64  molprobity  1.000  
136  136  Cg_exo    -55.4   -26.6  Favored     7   86.280     8  0.40    11  0.50  molprobity  1.000  
137  137  ?         -62.4   -13.1  Favored     5   83.420     5  0.57     7  0.68  molprobity  1.000  
138  138  m120      -81.5   -11.8  Favored     6   82.260     8  0.54    11  0.68  molprobity  1.000  
139  139  m-85     -111.0   148.1  Favored     9   79.060    12  0.51    16  0.45  molprobity  1.000  
140  140  tp       -137.5   138.4  Favored    11   86.550     8  0.58    11  0.86  molprobity  1.000  
141  141  mt        -88.5   117.8  Favored    11   93.820     8  0.36    11  1.00  molprobity  1.000  
142  142  t        -126.8    94.5  Favored     9   94.070     7  0.43    10  0.84  molprobity  1.000  
143  143  m-20       64.8    52.6  Allowed     4  110.490     8  0.62    11  0.49  molprobity  1.000  
144  144  ?          60.6    27.4  Favored     3  102.290     4  0.37     5  0.50  molprobity  1.000  
145  145  ttm      -130.3   129.4  Favored     9   93.510     8  0.31    10  0.69  molprobity  1.000  
146  146  mt        -81.1   132.5  Favored    11   80.620     8  0.33    11  0.84  molprobity  1.000  
147  147  mttt     -128.3   143.8  Favored    13   82.610     9  0.38    11  0.66  molprobity  1.000  
148  148  tp        -84.2   116.7  Favored    11   76.560     8  0.40    11  0.92  molprobity  1.000  
149  149  mt        -78.2   -51.7  Favored    11   87.250     8  0.70    11  0.73  molprobity  1.000  
150  150  p-10     -127.7   173.7  Favored     4   90.790     8  0.47    11  0.64  molprobity  1.000  
151  151  m-85     -118.8    17.7  Favored     9   88.640    12  0.27    16  0.47  molprobity  1.000  
152  152  ?          57.3    35.6  Favored     3   93.410     4  0.80     5  0.81  molprobity  1.000  
153  153  mt       -107.6   -40.2  Favored    11   96.030     8  1.02    11  0.66  molprobity  1.000  
154  154  ?             ?       ?  ?           5  121.420     4  0.41     4  0.19  molprobity  1.000  
155  155  ?             ?       ?  ?           2  122.740     4  0.92     5  1.21  molprobity  1.000  
156  156  t         -71.0   149.5  Favored     7  117.140     7  0.74    10  0.78  molprobity  1.000  
157  157  p        -101.0    -8.2  Favored     9  116.790     7  0.72    10  0.95  molprobity  1.000  
158  158  m-80      -58.8   -28.0  Favored     6  109.960     8  0.32    11  0.71  molprobity  1.000  
159  159  m-85     -100.8     4.6  Favored     9  101.620    13  0.24    18  0.28  molprobity  1.000  
160  160  mtm       -70.6   133.8  Favored     9  110.910     8  0.53    11  0.63  molprobity  1.000  
161  161  Cg_endo   -74.9   148.2  Favored     7  114.120     8  0.68    12  0.55  molprobity  1.000  
162  162  Cg_endo   -54.5   -28.6  Favored     7  120.320     8  0.42    11  0.49  molprobity  1.000  
163  163  OUTLIER   -66.8   -28.3  Favored     6  119.540     9  0.39    12  0.55  molprobity  1.000  
164  164  ?         -76.4   -26.0  Favored     5  125.850     5  0.47     7  0.54  molprobity  1.000  
165  165  mt        -85.5   -33.9  Favored    11  132.310     8  0.56    11  0.54  molprobity  1.000  
166  166  ?         -69.2   -13.6  Favored     2  138.650     5  0.76     7  0.70  molprobity  1.000  
167  167  ?         -93.7    53.4  Allowed     2  139.990     5  0.70     7  0.98  molprobity  1.000  
168  168  ?             ?       ?  ?           2  154.080     4  0.26     4  0.23  molprobity  1.000  
169  169  ?             ?       ?  ?           1  101.460     5  0.89     7  0.63  molprobity  1.000  
170  170  p        -137.6   171.5  Favored     5   98.470     6  0.93     9  0.89  molprobity  1.000  
171  171  Cg_exo    -58.0   -20.9  Favored     7   80.220     8  0.46    11  0.46  molprobity  1.000  
172  172  mmtp      -69.6   -19.6  Favored    13   82.460     9  0.77    11  0.73  molprobity  1.000  
173  173  m         -63.3   -45.5  Favored     5   82.220     6  0.46     8  0.73  molprobity  1.000  
174  174  m-20      -62.9   -30.9  Favored     4   81.180     8  0.80    11  0.78  molprobity  1.000  
175  175  t         -63.0   -45.8  Favored     9   80.750     7  0.39    10  0.48  molprobity  1.000  
176  176  t-105     -56.8   -51.2  Favored    10   92.430    16  0.44    23  0.46  molprobity  1.000  
177  177  m         -57.2   -50.5  Favored     5   86.710     6  0.45     8  0.60  molprobity  1.000  
178  178  mt        -58.1   -35.3  Favored    11   81.880     8  0.37    11  0.52  molprobity  1.000  
179  179  ?         -61.6   -41.0  Favored     3   89.960     4  0.51     5  0.68  molprobity  1.000  
180  180  m         -69.2   -36.5  Favored     5   91.320     6  0.67     8  0.70  molprobity  1.000  
181  181  mt        -65.1   -47.3  Favored    11   86.920     8  0.65    11  0.58  molprobity  1.000  
182  182  tp        -66.4   -37.6  Favored    11   93.020     8  0.46    11  0.61  molprobity  1.000  
183  183  t80       -60.9   -39.5  Favored     9  105.440    13  0.17    18  0.32  molprobity  1.000  
184  184  t80       -68.9   -38.3  Favored     9  112.490    13  0.35    18  0.26  molprobity  1.000  
185  185  mtm       -72.0   -16.5  Favored     9   96.680     8  0.27    10  0.59  molprobity  1.000  
186  186  m         -98.1   -52.5  Favored     7  100.490     7  0.48    10  0.38  molprobity  1.000  
187  187  m-85     -100.6   -20.7  Favored     9  107.890    13  0.40    18  0.68  molprobity  1.000  
188  188  ?          91.2     9.0  Favored     3  110.090     4  0.31     5  0.86  molprobity  1.000  
189  189  ?        -148.3   160.1  Favored     4  112.020     6  0.49     8  0.66  molprobity  1.000  
190  190  m         -86.1   149.1  Favored     7  110.250     7  0.64    11  1.12  molprobity  1.000  
191  191  Cg_exo    -42.0   -32.8  Allowed     7  113.880     8  0.44    11  0.63  molprobity  1.000  
192  192  m-85     -120.6    24.3  Favored     9  125.070    12  0.57    16  0.42  molprobity  1.000  
193  193  tt0       -66.6   -14.8  Favored     8  127.730     9  0.58    12  0.50  molprobity  1.000  
194  194  ?         -68.3   -36.4  Favored     2  129.020     5  0.60     7  0.59  molprobity  1.000  
195  195  mt        -82.2   100.9  Favored    11  128.480     8  0.48    11  0.58  molprobity  1.000  
196  196  ?         -67.9   -40.4  Favored     2  127.330     5  0.42     7  0.47  molprobity  1.000  
197  197  t-20      -71.0   120.2  Favored     6  134.100     8  0.56    11  0.50  molprobity  1.000  
198  198  mm100     -64.5   -34.2  Favored     8  136.300     9  0.40    12  0.67  molprobity  1.000  
199  199  mt        -79.7   -29.2  Favored    11  129.720     8  0.53    11  0.69  molprobity  1.000  
200  200  m         -73.9   -35.4  Favored     5  126.990     6  0.36     8  0.83  molprobity  1.000  
201  201  ttpt      -65.4   -47.7  Favored    13  118.990     9  0.32    11  0.74  molprobity  1.000  
202  202  mt        -63.0   -34.3  Favored    11  120.060     8  0.42    11  0.41  molprobity  1.000  
203  203  ?         -68.5   -30.3  Favored     2  128.610     5  0.48     7  0.68  molprobity  1.000  
204  204  ?         -76.2   -43.5  Favored     5  126.730     5  0.55     7  0.59  molprobity  1.000  
205  205  ?         -64.3   -39.1  Favored     2  121.590     5  0.38     7  0.43  molprobity  1.000  
206  206  ?         -75.0   -26.6  Favored     2  126.750     5  0.31     7  0.45  molprobity  1.000  
207  207  t70       -81.1   126.7  Favored     4  139.510     8  0.59    12  0.56  molprobity  1.000  
208  208  Cg_endo   -82.9   -23.4  Favored     7  138.860     8  0.54    11  0.50  molprobity  1.000  
209  209  m-20      -74.0   -14.3  Favored     6  148.690     8  0.46    11  0.39  molprobity  1.000  
210  210  t-80      -86.6    98.8  Favored     7  133.590    11  0.22    15  0.78  molprobity  1.000  
211  211  ?         -75.4   131.4  Favored     2  130.220     5  0.39     7  0.45  molprobity  1.000  
212  212  ?         -86.3   128.1  Favored     2  121.210     5  0.24     7  0.62  molprobity  1.000  
213  213  ?         -77.3   128.3  Favored     2  122.590     5  0.18     7  0.39  molprobity  1.000  
214  214  m-85     -119.3    77.0  Favored     9  120.550    12  0.66    17  0.41  molprobity  1.000  
215  215  Cg_exo    -52.6   149.4  Favored     7  123.680     8  0.50    11  0.43  molprobity  1.000  
216  216  ?         -65.7   124.8  Favored     2  126.080     5  0.38     7  0.90  molprobity  1.000  
217  217  ?        -123.8   153.4  Favored     2  118.780     5  0.72     8  0.51  molprobity  1.000  
218  218  Cg_exo    -61.8    -8.4  Favored     7  121.430     8  0.54    11  0.58  molprobity  1.000  
219  219  OUTLIER  -109.9    99.5  Favored     6  109.660     9  0.19    12  0.45  molprobity  1.000  
220  220  ?         -74.7   -33.8  Favored     2  109.740     5  0.38     7  0.57  molprobity  1.000  
221  221  m-20      -66.1   -37.5  Favored     4  107.380     8  0.33    11  0.93  molprobity  1.000  
222  222  tp        -66.0   -36.0  Favored    11   95.530     8  0.56    11  0.89  molprobity  1.000  
223  223  mt-30     -65.1   -54.8  Favored     8  108.660     9  0.56    12  0.46  molprobity  1.000  
224  224  t70       -53.6   -48.9  Favored     4  100.870     8  0.46    11  0.53  molprobity  1.000  
225  225  t         -55.6   -50.0  Favored     9   92.350     7  0.46    10  0.55  molprobity  1.000  
226  226  mt        -63.2   -43.0  Favored    11   95.260     8  0.52    11  0.61  molprobity  1.000  
227  227  ?         -63.0   -41.4  Favored     2  104.370     5  0.57     7  0.85  molprobity  1.000  
228  228  m         -66.2   -42.2  Favored     5  100.400     6  0.61     8  0.49  molprobity  1.000  
229  229  m         -72.2   -43.0  Favored     5   93.200     6  0.21     8  0.33  molprobity  1.000  
230  230  mt        -89.7    41.6  Allowed    11   96.850     8  0.66    11  0.86  molprobity  1.000  
231  231  ?         -92.7   120.3  Favored     6  105.800     7  0.57     9  0.80  molprobity  1.000  
232  232  mtt85     -55.9   -37.1  Favored    13  117.250    11  0.48    14  0.72  molprobity  1.000  
233  233  t70       -83.8   114.3  Favored     4  110.750     8  0.62    12  0.67  molprobity  1.000  
234  234  Cg_endo   -58.0   -22.7  Favored     7   97.760     8  0.50    11  0.53  molprobity  1.000  
235  235  ?         -71.9   -31.5  Favored     2  103.180     5  0.46     7  0.80  molprobity  1.000  
236  236  mm-40     -87.6   -18.8  Favored     8  110.370     9  0.40    12  0.60  molprobity  1.000  
237  237  ttm180    -75.8   138.3  Favored    13   98.600    11  0.36    14  0.60  molprobity  1.000  
238  238  tt        -59.8   144.2  Favored    11   85.310     8  1.05    11  0.63  molprobity  1.000  
239  239  p         -87.5   161.8  Favored     5   79.910     6  0.70     8  0.66  molprobity  1.000  
240  240  mm        -63.1   -47.4  Favored    11   79.110     8  0.89    12  1.14  molprobity  1.000  
241  241  Cg_exo    -55.8   -35.5  Favored     7   80.420     8  0.63    11  0.64  molprobity  1.000  
242  242  mt-10     -70.4   -46.7  Favored     6   89.250     9  0.36    12  0.79  molprobity  1.000  
243  243  mt        -53.3   -29.8  Favored    11   83.250     8  0.70    11  0.55  molprobity  1.000  
244  244  mt        -77.0   -27.2  Favored    11   77.700     8  0.58    11  0.58  molprobity  1.000  
245  245  ?         -96.4     6.3  Favored     5   79.350     5  0.71     7  0.37  molprobity  1.000  
246  246  t-80      -71.2   143.0  Favored     7   86.460    11  0.42    16  0.37  molprobity  1.000  
247  247  Cg_exo    -48.3   -38.1  Favored     7   93.820     8  0.76    11  0.62  molprobity  1.000  
248  248  t80       -52.0   -44.4  Favored     9   96.290    13  0.44    18  0.70  molprobity  1.000  
249  249  t         -81.8   -41.5  Favored     9   88.920     7  0.71    10  0.88  molprobity  1.000  
250  250  mm-40     -88.1   -32.4  Favored     8   88.860     9  0.39    12  1.11  molprobity  1.000  
251  251  mt        -93.1   133.9  Favored    11   99.500     8  0.80    11  1.12  molprobity  1.000  
252  252  ?             ?       ?  ?           2  118.420     4  0.54     4  0.73  molprobity  1.000  
253  253  ?             ?       ?  ?          27   80.890    33  1.44    45  1.19  mogul       1.000  
254  254  ?             ?       ?  ?           8   92.290     6  1.69     5  2.06  mogul       1.000  
255  255  ?             ?       ?  ?          14  106.410     9  0.19     8  0.12  mogul       1.000  
256  256  ?             ?       ?  ?           6   86.550     3  0.74     2  0.23  mogul       1.000  
257  257  ?             ?       ?  ?           6  105.540     3  0.66     2  0.19  mogul       1.000  
258  258  ?             ?       ?  ?           ?   57.740     ?     ?     ?     ?  ?           1.000  
259  259  ?             ?       ?  ?           ?   87.450     ?     ?     ?     ?  ?           1.000  
260  260  ?             ?       ?  ?           ?   71.920     ?     ?     ?     ?  ?           1.000  
261  261  ?             ?       ?  ?           ?   79.760     ?     ?     ?     ?  ?           1.000  
262  262  ?             ?       ?  ?           ?   75.110     ?     ?     ?     ?  ?           1.000  
263  263  ?             ?       ?  ?           ?   72.390     ?     ?     ?     ?  ?           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   14  HD11   1  0.40  2.03  
 2   22  HB2    2  0.52  1.92  
 3   29  HG     1  0.40  2.03  
 4   41  HG21   3  0.43  2.00  
 5   42  HB3    2  0.52  1.92  
 6   57  HB3    4  0.49  1.93  
 7   57  HG3    5  0.45  1.99  
 8   60  CE1    6  1.10  1.87  
 9   60  CD1    7  0.86  2.10  
10   60  CD1    8  0.54  2.89  
11   60  O      9  0.43  2.19  
12   64  HD12  10  0.51  2.46  
13   64  HD22  11  0.44  2.32  
14   64  CD2   12  0.44  2.80  
15   64  HG     9  0.43  2.19  
16   65  NE2   13  0.51  2.09  
17   69  HA    14  0.41  1.84  
18   73  HH12  14  0.41  1.84  
19   74  H     13  0.51  2.09  
20   79  HG23  15  0.44  2.00  
21   84  HG12  15  0.44  2.00  
22   89  O     16  0.49  2.13  
23   95  HD13  17  0.52  1.91  
24  114  NE1   18  0.44  2.32  
25  115  HG2   19  0.43  2.00  
26  118  HD11  18  0.44  2.32  
27  127  ND1   11  0.44  2.32  
28  127  ND1   12  0.44  2.80  
29  129  HD11   6  1.10  1.87  
30  129  HD11   7  0.86  2.10  
31  129  CD1    8  0.54  2.89  
32  131  O     20  0.79  1.99  
33  131  CE1   21  0.44  2.70  
34  132  OG    20  0.79  1.99  
35  133  O     21  0.44  2.70  
36  139  HB3   22  0.46  1.98  
37  146  HD21  17  0.52  1.91  
38  146  HD22  22  0.46  1.98  
39  151  CZ    10  0.51  2.46  
40  153  HB     5  0.45  1.99  
41  158  HB3   23  0.98  1.44  
42  158  CB    24  0.48  2.30  
43  162  HA    25  0.49  1.95  
44  165  HD12  25  0.49  1.95  
45  178  HA    26  0.42  2.01  
46  181  HD12  26  0.42  2.01  
47  190  HG21  23  0.98  1.44  
48  190  HG21  24  0.48  2.30  
49  197  HB3   27  0.48  1.94  
50  200  HB2   27  0.48  1.94  
51  247  HB3   28  0.58  1.85  
52  249  HG13  19  0.43  2.00  
53  251  HD12  28  0.58  1.85  
54  253  O2    29  0.55  2.05  
55  253  H242  29  0.55  2.05  
56  253  H7    16  0.49  2.13  
57  253  O1    30  0.47  2.14  
58  253  H18   30  0.47  2.14  
59  253  H18   31  0.43  2.47  
60  253  H142  32  0.46  1.98  
61  253  H16   32  0.46  1.98  
62  253  C17   31  0.43  2.47  
63  254  H1     4  0.49  1.93  
64  254  H6     3  0.43  2.00  
#
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  253  C4   N5  1.43  1.37    26  0.02   4.17  0.05  
2  253  C3   C4  1.42  1.48  3940  0.02  -3.13  0.00  
3  253  C2   N   1.38  1.35    26  0.01   2.44  0.01  
4  253  C8   N2  1.38  1.34  1442  0.02   2.00  0.00  
5  253  C13  N4  1.39  1.34   104  0.01   3.80  0.01  
6  254  O1   C1  1.42  1.19   126  0.06   4.03  0.05  
#
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  253  O1   C20  O2   122.89  126.41  3102  1.64  -2.14  0.00  
2  253  C21  O1   C20  117.47  120.92  3053  1.10  -3.15  0.15  
3  253  C5   C6   C19  108.45  106.27    26  0.87   2.50  0.66  
4  253  C8   C18  C19  115.13  120.56    33  1.82  -2.99  1.60  
5  253  C12  C11  C10  118.13  120.20   200  0.88  -2.37  0.14  
6  253  C12  C13  N4   116.30  119.00    23  1.12  -2.41  0.89  
7  254  O1   C1   C2   112.74  126.39    25  3.02  -4.52  8.47  
#
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  253  C12  C13  N4  C15  115.65  82.09  196  23.72  48.79  0.00  
2  253  C12  C13  N4  C14  -90.24  82.09  196   4.65  66.95  0.00  
3  253  O    C13  N4  C15  -64.49  82.93  208  24.13  50.02  0.00  
4  253  O    C13  N4  C14   89.62  82.93  208   4.03  67.78  0.00  
5  256  O1   C1   C2  O2   152.98  61.78  213  36.90   4.16  1.88  
#
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  11  0.808  0.145  -0.764  
  2    2   5  0.733  0.197  -0.168  
  3    3   6  0.893  0.304   1.688  
  4    4   8  0.948  0.318   1.610  
  5    5   6  0.972  0.166  -0.155  
  6    6   7  0.980  0.334   1.610  
  7    7   9  0.915  0.246   0.024  
  8    8   4  0.924  0.314   1.646  
  9    9   6  0.893  0.203  -0.245  
 10   10   8  0.983  0.251   0.478  
 11   11  12  0.974  0.232   0.438  
 12   12   6  0.876  0.206   0.379  
 13   13   8  0.969  0.329   1.434  
 14   14   8  0.968  0.305   1.091  
 15   15   5  0.912  0.168  -0.759  
 16   16   9  0.888  0.236   0.297  
 17   17   8  0.946  0.385   2.120  
 18   18   4  0.800  0.154  -0.227  
 19   19   6  0.853  0.196   0.246  
 20   20   4  0.879  0.244   0.827  
 21   21   4  0.872  0.193   0.230  
 22   22   6  0.893  0.300   1.634  
 23   23   5  0.939  0.150  -0.368  
 24   24   6  0.965  0.182  -0.618  
 25   25   7  0.988  0.233   0.368  
 26   26  11  0.968  0.325   1.392  
 27   27   9  0.960  0.262   0.607  
 28   28   7  0.981  0.259   0.688  
 29   29   8  0.987  0.393   2.159  
 30   30   8  0.960  0.230   0.528  
 31   31   9  0.902  0.381   1.714  
 32   32   5  0.959  0.172  -0.719  
 33   33   5  0.977  0.213  -0.307  
 34   34   9  0.950  0.235   0.285  
 35   35   8  0.974  0.358   1.789  
 36   36  12  0.965  0.254   0.725  
 37   37   5  0.971  0.192   0.103  
 38   38   8  0.984  0.313   1.238  
 39   39   9  0.979  0.228  -0.157  
 40   40  12  0.978  0.250   0.673  
 41   41   7  0.986  0.264   0.749  
 42   42   8  0.917  0.214   0.318  
 43   43   8  0.931  0.209  -0.074  
 44   44   9  0.888  0.156  -0.753  
 45   45   5  0.963  0.119  -1.159  
 46   46   5  0.948  0.264   0.994  
 47   47   8  0.908  0.159  -0.412  
 48   48   8  0.932  0.173  -0.221  
 49   49   5  0.977  0.161  -0.597  
 50   50   7  0.960  0.227   0.589  
 51   51   8  0.988  0.318   1.249  
 52   52   8  0.910  0.206   0.171  
 53   53   6  0.983  0.217   0.526  
 54   54  12  0.974  0.294   1.248  
 55   55  11  0.952  0.193  -0.351  
 56   56   8  0.964  0.236   0.607  
 57   57   9  0.962  0.183  -0.457  
 58   58   8  0.982  0.297   1.042  
 59   59   5  0.981  0.157  -0.330  
 60   60  12  0.935  0.315   1.523  
 61   61   8  0.974  0.284   0.836  
 62   62   8  0.962  0.243   0.699  
 63   63   6  0.943  0.186  -0.578  
 64   64   8  0.988  0.360   1.758  
 65   65   9  0.945  0.221   0.118  
 66   66   9  0.956  0.382   2.037  
 67   67  10  0.912  0.211   0.274  
 68   68   6  0.973  0.231   0.713  
 69   69   8  0.967  0.235   0.532  
 70   70   9  0.964  0.314   0.707  
 71   71   8  0.979  0.300   1.078  
 72   72   8  0.982  0.276   0.784  
 73   73  11  0.950  0.313   0.922  
 74   74   8  0.955  0.205  -0.123  
 75   75  12  0.962  0.217   0.242  
 76   76   8  0.951  0.223   0.383  
 77   77  12  0.934  0.235   0.477  
 78   78   9  0.964  0.225   0.003  
 79   79   8  0.968  0.272   0.735  
 80   80   7  0.976  0.164  -0.268  
 81   81   8  0.955  0.189  -0.040  
 82   82   9  0.955  0.168  -0.514  
 83   83  12  0.967  0.215   0.216  
 84   84   8  0.993  0.331   1.458  
 85   85  12  0.943  0.333   1.758  
 86   86   8  0.982  0.234   0.547  
 87   87   7  0.994  0.245   0.515  
 88   88   8  0.988  0.223   0.408  
 89   89   9  0.970  0.219  -0.063  
 90   90   6  0.972  0.193   0.530  
 91   91   4  0.972  0.216   0.499  
 92   92   8  0.966  0.205   0.200  
 93   93   8  0.984  0.227   0.184  
 94   94   8  0.974  0.200   0.097  
 95   95   8  0.988  0.417   2.450  
 96   96   8  0.918  0.229   0.515  
 97   97   4  0.968  0.239   0.768  
 98   98  14  0.901  0.361   2.342  
 99   99   5  0.916  0.248   0.399  
100  100   5  0.850  0.182  -0.618  
101  101   5  0.916  0.121  -1.231  
102  102   5  0.756  0.163  -0.809  
103  103   5  0.904  0.160  -0.839  
104  104   5  0.960  0.145  -0.435  
105  105   8  0.898  0.206  -0.074  
106  106   8  0.954  0.230   0.470  
107  107   7  0.942  0.295   1.425  
108  108  14  0.941  0.287   1.305  
109  109   9  0.930  0.227   0.025  
110  110  11  0.973  0.256   0.317  
111  111   7  0.955  0.244   0.004  
112  112   6  0.966  0.216   0.513  
113  113  12  0.972  0.298   1.301  
114  114  14  0.979  0.268   1.039  
115  115   9  0.960  0.298   0.546  
116  116   8  0.956  0.239   0.647  
117  117   8  0.984  0.247   0.711  
118  118   8  0.995  0.373   1.916  
119  119   9  0.918  0.254   0.321  
120  120   5  0.978  0.298   1.415  
121  121   7  0.990  0.339   1.672  
122  122  10  0.970  0.282   1.201  
123  123   7  0.919  0.206   0.303  
124  124   8  0.978  0.327   1.409  
125  125  10  0.968  0.252   0.809  
126  126   9  0.954  0.189  -0.263  
127  127  10  0.951  0.264   0.966  
128  128   4  0.950  0.385   2.478  
129  129   8  0.978  0.379   2.047  
130  130   7  0.965  0.241   0.466  
131  131  10  0.950  0.191   0.013  
132  132   6  0.951  0.227   0.660  
133  133   8  0.885  0.147  -0.561  
134  134   8  0.969  0.252   0.448  
135  135   7  0.936  0.173  -0.709  
136  136   7  0.986  0.225   0.529  
137  137   5  0.970  0.204   0.251  
138  138   8  0.983  0.234   0.581  
139  139  11  0.978  0.318   1.308  
140  140   8  0.966  0.299   1.018  
141  141   8  0.987  0.376   2.010  
142  142   7  0.993  0.372   2.077  
143  143   8  0.954  0.193   0.010  
144  144   4  0.964  0.214   0.475  
145  145   8  0.958  0.224   0.420  
146  146   8  0.985  0.339   1.504  
147  147   9  0.982  0.219  -0.247  
148  148   8  0.991  0.322   1.297  
149  149   8  0.972  0.364   1.863  
150  150   8  0.953  0.209   0.209  
151  151  11  0.965  0.321   1.344  
152  152   4  0.958  0.145  -0.333  
153  153   8  0.961  0.281   0.846  
154  154   5  0.695  0.299   1.427  
155  155   4  0.641  0.213   0.464  
156  156   7  0.885  0.170  -0.186  
157  157   7  0.970  0.227   0.294  
158  158   8  0.938  0.191   0.016  
159  159  12  0.977  0.238   0.516  
160  160   8  0.976  0.144  -0.592  
161  161   7  0.961  0.193   0.119  
162  162   7  0.978  0.225   0.529  
163  163   9  0.945  0.226   0.014  
164  164   5  0.937  0.221   0.462  
165  165   8  0.928  0.193  -0.233  
166  166   5  0.915  0.116  -1.281  
167  167   5  0.471  0.208   0.196  
168  168   5  0.888  0.112  -0.997  
169  169   5  0.935  0.134  -0.956  
170  170   6  0.940  0.174  -0.048  
171  171   7  0.934  0.248   0.823  
172  172   9  0.953  0.208  -0.357  
173  173   6  0.987  0.191   0.179  
174  174   8  0.956  0.241   0.606  
175  175   7  0.983  0.297   1.155  
176  176  14  0.977  0.238   0.619  
177  177   6  0.981  0.191   0.179  
178  178   8  0.990  0.263   0.581  
179  179   4  0.995  0.240   0.780  
180  180   6  0.991  0.204   0.703  
181  181   8  0.987  0.293   0.993  
182  182   8  0.989  0.329   1.382  
183  183  12  0.980  0.289   1.183  
184  184  12  0.922  0.279   1.052  
185  185   8  0.962  0.278   1.104  
186  186   7  0.957  0.283   1.351  
187  187  12  0.947  0.375   2.307  
188  188   4  0.924  0.098  -0.883  
189  189   6  0.940  0.160  -0.839  
190  190   7  0.978  0.190   0.086  
191  191   7  0.973  0.217   0.426  
192  192  11  0.960  0.314   1.260  
193  193   9  0.860  0.144  -0.800  
194  194   5  0.918  0.109  -1.217  
195  195   8  0.969  0.289   0.944  
196  196   5  0.978  0.138  -0.907  
197  197   8  0.938  0.112  -1.022  
198  198   9  0.946  0.222   0.130  
199  199   8  0.968  0.298   1.054  
200  200   6  0.783  0.175  -0.035  
201  201   9  0.949  0.187  -0.568  
202  202   8  0.980  0.251   0.436  
203  203   5  0.903  0.125  -0.849  
204  204   5  0.961  0.232   0.598  
205  205   5  0.874  0.128  -1.029  
206  206   5  0.939  0.195  -0.208  
207  207   8  0.902  0.244   0.643  
208  208   7  0.895  0.204   0.260  
209  209   8  0.913  0.140  -0.654  
210  210  10  0.897  0.186  -0.052  
211  211   5  0.961  0.094  -1.433  
212  212   5  0.970  0.157  -0.674  
213  213   5  0.931  0.157  -0.742  
214  214  11  0.947  0.351   1.703  
215  215   7  0.909  0.155  -0.367  
216  216   5  0.918  0.136  -0.698  
217  217   5  0.975  0.207  -0.061  
218  218   7  0.966  0.258   0.951  
219  219   9  0.953  0.272   0.519  
220  220   5  0.940  0.158  -0.859  
221  221   8  0.899  0.233   0.507  
222  222   8  0.983  0.321   1.285  
223  223   9  0.937  0.236   0.297  
224  224   8  0.920  0.176  -0.201  
225  225   7  0.983  0.420   2.668  
226  226   8  0.986  0.292   0.933  
227  227   5  0.928  0.213  -0.307  
228  228   6  0.952  0.211   0.814  
229  229   6  0.971  0.185   0.404  
230  230   8  0.980  0.296   0.982  
231  231   7  0.914  0.205  -0.388  
232  232  11  0.954  0.307   0.858  
233  233   8  0.956  0.184  -0.102  
234  234   7  0.986  0.234   0.644  
235  235   5  0.957  0.105  -1.392  
236  236   9  0.953  0.217   0.070  
237  237  11  0.952  0.287   0.646  
238  238   8  0.979  0.258   0.564  
239  239   6  0.965  0.161  -0.222  
240  240   8  0.971  0.352   1.716  
241  241   7  0.965  0.202   0.234  
242  242   9  0.924  0.192  -0.359  
243  243   8  0.969  0.319   1.261  
244  244   8  0.969  0.363   1.795  
245  245   5  0.980  0.308   1.538  
246  246  10  0.985  0.201   0.144  
247  247   7  0.972  0.294   1.412  
248  248  12  0.966  0.317   1.549  
249  249   7  0.988  0.411   2.557  
250  250   9  0.955  0.206  -0.061  
251  251   8  0.938  0.352   1.716  
252  252   5  0.613  0.242   0.368  
253  253  35  0.951  0.234       ?  
254  254   7  0.806  0.342       ?  
255  255  10  0.768  0.387       ?  
256  256   4  0.835  0.339       ?  
257  257   4  0.790  0.264       ?  
258  258   1  0.845  0.373       ?  
259  259   1  0.684  0.283       ?  
260  260   1  0.712  0.271       ?  
261  261   1  0.377  0.331       ?  
262  262   1  0.797  0.244       ?  
263  263   1  0.889  0.182       ?  
#
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  
##
