data_1GR3

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   1GR3      
PDBE  EBI-9052  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    1GR3
_pdbx_vrpt_summary.PDB_deposition_date         2001-12-12
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2023-12-13
_pdbx_vrpt_summary.report_creation_date        2023-12-07:20:13
_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      "COLLAGEN X"  
2  non-polymer  3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE  
3  non-polymer  "CALCIUM ION"  
4  non-polymer  "SODIUM ION"  
5  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
E  3  
F  5  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.0  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  33.09  141614     ?     ?  
 2  2  1  31.38    9178  2.00  2.00  
 3  1  2  19.33  138981     ?     ?  
 4  2  2  12.98    9054  2.00  2.00  
 5  1  3  60.43  138945     ?     ?  
 6  2  3  64.82    9053  2.00  2.00  
 7  1  4  49.84  127900     ?     ?  
 8  2  4  48.94    7900  2.00  2.00  
 9  1  5  89.99  130704     ?     ?  
10  2  5  96.50    8085  2.00  2.00  
#
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  12.98  
3  5  3  A  1  1  A  60.43  
4  6  3  A  1  1  A  64.82  
5  7  4  A  1  1  A  49.84  
6  8  4  A  1  1  A  48.94  
#
_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      0.62
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.34
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1093
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1493
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.77
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       1.74
_pdbx_vrpt_summary_geometry.clashscore                     8.59
_pdbx_vrpt_summary_geometry.num_H_reduce                   1045
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1093
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.34
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1493
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.62
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 91.979
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            61.121
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         28.231
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.99(2.01A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        11536
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.229
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.349
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.472
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.305
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.964
_pdbx_vrpt_summary_diffraction.DCC_R                     0.18
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.19
_pdbx_vrpt_summary_diffraction.EDS_R                     0.18
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.00
_pdbx_vrpt_summary_diffraction.EDS_res_low               19.59
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[28.324,28.324,28.074,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.009
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 10.57% 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         2
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         99.98
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      1193
_pdbx_vrpt_summary_diffraction.percent_free_reflections  10.34
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     3.03
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        20.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.19
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.20
#
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
  1  1  1  A   29  MET  A   549  .  ?        1     ?     ?  
  2  1  1  A   30  PRO  A   550  .  ?        1     ?     ?  
  3  1  1  A   31  VAL  A   551  .  ?        ?     ?     ?  
  4  1  1  A   32  SER  A   552  .  ?        ?     ?     ?  
  5  1  1  A   33  ALA  A   553  .  ?        ?     ?     ?  
  6  1  1  A   34  PHE  A   554  .  ?        ?     ?     ?  
  7  1  1  A   35  THR  A   555  .  ?        ?     ?     ?  
  8  1  1  A   36  VAL  A   556  .  ?        1     ?     ?  
  9  1  1  A   37  ILE  A   557  .  ?        1     ?     ?  
 10  1  1  A   38  LEU  A   558  .  ?        1     ?     ?  
 11  1  1  A   39  SER  A   559  .  ?        ?     ?     ?  
 12  1  1  A   40  LYS  A   560  .  ?        ?     ?     ?  
 13  1  1  A   41  ALA  A   561  .  ?        ?     ?     ?  
 14  1  1  A   42  TYR  A   562  .  ?        ?     ?     ?  
 15  1  1  A   43  PRO  A   563  .  ?        1     ?     ?  
 16  1  1  A   44  ALA  A   564  .  ?        ?     ?     ?  
 17  1  1  A   45  ILE  A   565  .  ?        ?     ?     ?  
 18  1  1  A   46  GLY  A   566  .  ?        ?     ?     ?  
 19  1  1  A   47  THR  A   567  .  ?        ?     ?     ?  
 20  1  1  A   48  PRO  A   568  .  ?        ?     ?     ?  
 21  1  1  A   49  ILE  A   569  .  ?        ?     ?     ?  
 22  1  1  A   50  PRO  A   570  .  ?        ?     ?     ?  
 23  1  1  A   51  PHE  A   571  .  ?        ?     ?     ?  
 24  1  1  A   52  ASP  A   572  .  ?        ?     ?     ?  
 25  1  1  A   53  LYS  A   573  .  ?        1     ?     ?  
 26  1  1  A   54  ILE  A   574  .  ?        2     ?     ?  
 27  1  1  A   55  LEU  A   575  .  ?        2     ?     ?  
 28  1  1  A   56  TYR  A   576  .  ?        ?     ?     ?  
 29  1  1  A   57  ASN  A   577  .  ?        ?     ?     ?  
 30  1  1  A   58  ARG  A   578  .  ?        ?     ?     ?  
 31  1  1  A   59  GLN  A   579  .  ?        2     ?     ?  
 32  1  1  A   60  GLN  A   580  .  ?        ?     ?     ?  
 33  1  1  A   61  HIS  A   581  .  ?        ?     ?     ?  
 34  1  1  A   62  TYR  A   582  .  ?        ?     ?     ?  
 35  1  1  A   63  ASP  A   583  .  ?        1     ?     ?  
 36  1  1  A   64  PRO  A   584  .  ?        1     ?     ?  
 37  1  1  A   65  ARG  A   585  .  ?        1     ?     ?  
 38  1  1  A   66  THR  A   586  .  ?        ?     ?     ?  
 39  1  1  A   67  GLY  A   587  .  ?        ?     ?     ?  
 40  1  1  A   68  ILE  A   588  .  ?        ?     ?     ?  
 41  1  1  A   69  PHE  A   589  .  ?        ?     ?     ?  
 42  1  1  A   70  THR  A   590  .  ?        ?     ?     ?  
 43  1  1  A   71  CYS  A   591  .  ?        ?     ?     ?  
 44  1  1  A   72  GLN  A   592  .  ?        ?     ?     ?  
 45  1  1  A   73  ILE  A   593  .  ?        ?     ?     ?  
 46  1  1  A   74  PRO  A   594  .  ?        1     ?     ?  
 47  1  1  A   75  GLY  A   595  .  ?        ?     ?     ?  
 48  1  1  A   76  ILE  A   596  .  ?        1     ?     ?  
 49  1  1  A   77  TYR  A   597  .  ?        ?     ?     ?  
 50  1  1  A   78  TYR  A   598  .  ?        ?     ?     ?  
 51  1  1  A   79  PHE  A   599  .  ?        ?     ?     ?  
 52  1  1  A   80  SER  A   600  .  ?        ?     ?     ?  
 53  1  1  A   81  TYR  A   601  .  ?        ?     ?     ?  
 54  1  1  A   82  HIS  A   602  .  ?        ?     ?     ?  
 55  1  1  A   83  VAL  A   603  .  ?        ?     ?     ?  
 56  1  1  A   84  HIS  A   604  .  ?        ?     ?     ?  
 57  1  1  A   85  VAL  A   605  .  ?        1     ?     ?  
 58  1  1  A   86  LYS  A   606  .  ?        ?     ?     ?  
 59  1  1  A   87  GLY  A   607  .  ?        ?     ?     ?  
 60  1  1  A   88  THR  A   608  .  ?        ?     ?     ?  
 61  1  1  A   89  HIS  A   609  .  ?        ?     ?     ?  
 62  1  1  A   90  VAL  A   610  .  ?        1     ?     ?  
 63  1  1  A   91  TRP  A   611  .  ?        ?     ?     ?  
 64  1  1  A   92  VAL  A   612  .  ?        ?     ?     ?  
 65  1  1  A   93  GLY  A   613  .  ?        ?     ?     ?  
 66  1  1  A   94  LEU  A   614  .  ?        ?     ?     ?  
 67  1  1  A   95  TYR  A   615  .  ?        2     ?     ?  
 68  1  1  A   96  LYS  A   616  .  ?        ?     ?     ?  
 69  1  1  A   97  ASN  A   617  .  ?        ?     ?     ?  
 70  1  1  A   98  GLY  A   618  .  ?        ?     ?     ?  
 71  1  1  A   99  THR  A   619  .  ?        ?     ?     ?  
 72  1  1  A  100  PRO  A   620  .  ?        2     ?     ?  
 73  1  1  A  101  VAL  A   621  .  ?        ?     ?     ?  
 74  1  1  A  102  MET  A   622  .  ?        ?     ?     ?  
 75  1  1  A  103  TYR  A   623  .  ?        ?     ?     ?  
 76  1  1  A  104  THR  A   624  .  ?        ?     ?     ?  
 77  1  1  A  105  TYR  A   625  .  ?        1     ?     ?  
 78  1  1  A  106  ASP  A   626  .  ?        ?     ?     ?  
 79  1  1  A  107  GLU  A   627  .  ?        ?     ?     ?  
 80  1  1  A  108  TYR  A   628  .  ?        ?     ?     ?  
 81  1  1  A  109  THR  A   629  .  ?        ?     ?     ?  
 82  1  1  A  110  LYS  A   630  .  ?        ?     ?     ?  
 83  1  1  A  111  GLY  A   631  .  ?        ?     ?     ?  
 84  1  1  A  112  TYR  A   632  .  ?        ?     ?     ?  
 85  1  1  A  113  LEU  A   633  .  ?        ?     ?     ?  
 86  1  1  A  114  ASP  A   634  .  ?        ?     ?     ?  
 87  1  1  A  115  GLN  A   635  .  ?        ?     ?     ?  
 88  1  1  A  116  ALA  A   636  .  ?        ?     ?     ?  
 89  1  1  A  117  SER  A   637  .  ?        ?     ?     ?  
 90  1  1  A  118  GLY  A   638  .  ?        ?     ?     ?  
 91  1  1  A  119  SER  A   639  .  ?        ?     ?     ?  
 92  1  1  A  120  ALA  A   640  .  ?        ?     ?     ?  
 93  1  1  A  121  ILE  A   641  .  ?        ?     ?     ?  
 94  1  1  A  122  ILE  A   642  .  ?        ?     ?     ?  
 95  1  1  A  123  ASP  A   643  .  ?        ?     ?     ?  
 96  1  1  A  124  LEU  A   644  .  ?        ?     ?     ?  
 97  1  1  A  125  THR  A   645  .  ?        ?     ?     ?  
 98  1  1  A  126  GLU  A   646  .  ?        2     ?     ?  
 99  1  1  A  127  ASN  A   647  .  ?        1     ?     ?  
100  1  1  A  128  ASP  A   648  .  ?        ?     ?     ?  
101  1  1  A  129  GLN  A   649  .  ?        ?     ?     ?  
102  1  1  A  130  VAL  A   650  .  ?        ?     ?     ?  
103  1  1  A  131  TRP  A   651  .  ?        2     ?     ?  
104  1  1  A  132  LEU  A   652  .  ?        ?     ?     ?  
105  1  1  A  133  GLN  A   653  .  ?        2     ?     ?  
106  1  1  A  134  LEU  A   654  .  ?        ?     ?     ?  
107  1  1  A  135  PRO  A   655  .  ?        ?     ?     ?  
108  1  1  A  136  ASN  A   656  .  ?        ?     ?     ?  
109  1  1  A  137  ALA  A   657  .  ?        ?     ?     ?  
110  1  1  A  138  GLU  A   658  .  ?        ?     ?     ?  
111  1  1  A  139  SER  A   659  .  ?        ?     ?     ?  
112  1  1  A  140  ASN  A   660  .  ?        ?     ?     ?  
113  1  1  A  141  GLY  A   661  .  ?        ?     ?     ?  
114  1  1  A  142  LEU  A   662  .  ?        ?     ?     ?  
115  1  1  A  143  TYR  A   663  .  ?        ?     ?     ?  
116  1  1  A  144  SER  A   664  .  ?        ?     ?     ?  
117  1  1  A  145  SER  A   665  .  ?        ?     ?     ?  
118  1  1  A  146  GLU  A   666  .  ?        ?     ?     ?  
119  1  1  A  147  TYR  A   667  .  ?        ?     ?     ?  
120  1  1  A  148  VAL  A   668  .  ?        ?     ?     ?  
121  1  1  A  149  HIS  A   669  .  ?        ?     ?     ?  
122  1  1  A  150  SER  A   670  .  ?        ?     ?     ?  
123  1  1  A  151  SER  A   671  .  ?        ?     ?     ?  
124  1  1  A  152  PHE  A   672  .  ?        ?     ?     ?  
125  1  1  A  153  SER  A   673  .  ?        ?     ?     ?  
126  1  1  A  154  GLY  A   674  .  ?        ?     ?     ?  
127  1  1  A  155  PHE  A   675  .  ?        ?     ?     ?  
128  1  1  A  156  LEU  A   676  .  ?        1     ?     ?  
129  1  1  A  157  VAL  A   677  .  ?        ?     ?     ?  
130  1  1  A  158  ALA  A   678  .  ?        ?     ?     ?  
131  1  1  A  159  PRO  A   679  .  ?        1     ?     ?  
132  1  1  A  160  MET  A   680  .  ?        1     ?     ?  
133  1  2  B    .  CPS  A   800  .  ?        1    11    26  
134  1  3  C    .  CA   A   901  .  ?        ?     ?     ?  
135  1  4  D    .  NA   A   902  .  ?        ?     ?     ?  
136  1  3  E    .  CA   A   903  .  ?        ?     ?     ?  
137  1  5  F    .  HOH  A  2001  .  ?        ?     ?     ?  
138  1  5  F    .  HOH  A  2002  .  ?        ?     ?     ?  
139  1  5  F    .  HOH  A  2003  .  ?        ?     ?     ?  
140  1  5  F    .  HOH  A  2004  .  ?        ?     ?     ?  
141  1  5  F    .  HOH  A  2005  .  ?        ?     ?     ?  
142  1  5  F    .  HOH  A  2006  .  ?        ?     ?     ?  
143  1  5  F    .  HOH  A  2007  .  ?        ?     ?     ?  
144  1  5  F    .  HOH  A  2008  .  ?        ?     ?     ?  
145  1  5  F    .  HOH  A  2009  .  ?        ?     ?     ?  
146  1  5  F    .  HOH  A  2010  .  ?        ?     ?     ?  
147  1  5  F    .  HOH  A  2011  .  ?        ?     ?     ?  
148  1  5  F    .  HOH  A  2012  .  ?        ?     ?     ?  
149  1  5  F    .  HOH  A  2013  .  ?        ?     ?     ?  
150  1  5  F    .  HOH  A  2014  .  ?        ?     ?     ?  
151  1  5  F    .  HOH  A  2015  .  ?        ?     ?     ?  
152  1  5  F    .  HOH  A  2016  .  ?        ?     ?     ?  
153  1  5  F    .  HOH  A  2017  .  ?        ?     ?     ?  
154  1  5  F    .  HOH  A  2018  .  ?        ?     ?     ?  
155  1  5  F    .  HOH  A  2019  .  ?        ?     ?     ?  
156  1  5  F    .  HOH  A  2020  .  ?        ?     ?     ?  
157  1  5  F    .  HOH  A  2021  .  ?        ?     ?     ?  
158  1  5  F    .  HOH  A  2022  .  ?        ?     ?     ?  
159  1  5  F    .  HOH  A  2023  .  ?        ?     ?     ?  
160  1  5  F    .  HOH  A  2024  .  ?        ?     ?     ?  
161  1  5  F    .  HOH  A  2025  .  ?        ?     ?     ?  
162  1  5  F    .  HOH  A  2026  .  ?        ?     ?     ?  
163  1  5  F    .  HOH  A  2027  .  ?        ?     ?     ?  
164  1  5  F    .  HOH  A  2028  .  ?        ?     ?     ?  
165  1  5  F    .  HOH  A  2029  .  ?        ?     ?     ?  
166  1  5  F    .  HOH  A  2030  .  ?        ?     ?     ?  
167  1  5  F    .  HOH  A  2031  .  ?        ?     ?     ?  
168  1  5  F    .  HOH  A  2032  .  ?        ?     ?     ?  
169  1  5  F    .  HOH  A  2033  .  ?        ?     ?     ?  
170  1  5  F    .  HOH  A  2034  .  ?        ?     ?     ?  
171  1  5  F    .  HOH  A  2035  .  ?        ?     ?     ?  
172  1  5  F    .  HOH  A  2036  .  ?        ?     ?     ?  
173  1  5  F    .  HOH  A  2037  .  ?        ?     ?     ?  
174  1  5  F    .  HOH  A  2038  .  ?        ?     ?     ?  
175  1  5  F    .  HOH  A  2039  .  ?        ?     ?     ?  
176  1  5  F    .  HOH  A  2040  .  ?        ?     ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.flippable_sidechain
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.OWAB
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  mtm           ?       ?  ?           ?     8  53.850     8  0.63    11  0.31  molprobity  0.625  
  2    2  Cg_exo    -62.6   133.2  Favored     ?     7  48.980     8  0.19    11  0.57  molprobity  1.000  
  3    3  t        -138.9   136.9  Favored     ?     9  43.060     7  0.17    10  0.69  molprobity  1.000  
  4    4  t        -156.8   120.0  Favored     ?     5  34.490     6  0.22     8  0.41  molprobity  1.000  
  5    5  ?        -156.7   156.1  Favored     ?     5  31.180     5  0.24     7  0.28  molprobity  1.000  
  6    6  p90      -165.1   150.9  Favored     ?     9  26.910    12  0.66    16  0.38  molprobity  1.000  
  7    7  m        -145.3   117.2  Favored     ?     7  23.450     7  0.43    10  1.18  molprobity  1.000  
  8    8  m        -124.8   150.4  Favored     ?     9  25.060     7  0.27    10  0.59  molprobity  1.000  
  9    9  mt       -122.0   147.2  Favored     ?    11  27.300     8  0.16    11  0.51  molprobity  1.000  
 10   10  tp        -93.2   121.6  Favored     ?    11  27.560     8  0.20    11  0.77  molprobity  1.000  
 11   11  p         -81.3   -23.2  Favored     ?     5  31.070     6  0.31     8  0.47  molprobity  1.000  
 12   12  tttt     -120.9   153.4  Favored     ?    13  39.530     9  0.26    11  0.32  molprobity  1.000  
 13   13  ?         -88.4   163.4  Favored     ?     5  29.570     5  0.15     7  0.79  molprobity  1.000  
 14   14  m-85       54.4    67.5  Favored     ?     9  31.690    13  0.48    19  0.70  molprobity  1.000  
 15   15  Cg_exo    -67.0   162.9  Favored     ?     7  32.270     8  0.20    11  0.56  molprobity  1.000  
 16   16  ?         -67.7   147.1  Favored     ?     5  31.080     5  0.25     7  0.36  molprobity  1.000  
 17   17  pp        -89.4   166.0  Allowed     ?    11  32.860     8  0.18    11  0.52  molprobity  1.000  
 18   18  ?          67.2    13.0  Favored     ?     3  31.650     4  0.25     5  0.54  molprobity  1.000  
 19   19  t        -146.7   157.4  Favored     ?     7  34.290     7  0.29    11  0.54  molprobity  1.000  
 20   20  Cg_exo    -53.3   134.0  Favored     ?     7  31.250     8  0.19    11  0.51  molprobity  1.000  
 21   21  mt        -76.5   118.9  Favored     ?    11  28.690     8  0.15    12  0.63  molprobity  1.000  
 22   22  Cg_endo   -82.7    77.5  Favored     ?     7  29.830     8  0.28    11  0.74  molprobity  1.000  
 23   23  m-85      -60.9   119.3  Favored     ?     9  28.950    12  0.74    16  0.57  molprobity  1.000  
 24   24  p-10     -100.7   -21.3  Favored     ?     4  36.570     8  0.22    11  1.04  molprobity  1.000  
 25   25  tttp      -89.8   114.6  Favored     ?    13  34.940     9  0.21    11  0.24  molprobity  0.667  
 26   26  mm        -86.8   124.2  Favored     ?    11  37.030     8  0.16    11  0.81  molprobity  1.000  
 27   27  tp       -101.5   -39.6  Favored     ?    11  36.310     8  0.26    11  0.78  molprobity  1.000  
 28   28  t80      -157.7   131.0  Favored     ?     9  32.680    13  0.43    18  0.47  molprobity  1.000  
 29   29  t30      -170.2    43.3  OUTLIER     ?     6  33.710     8  0.25    11  0.55  molprobity  1.000  
 30   30  OUTLIER   -55.0   -44.4  Favored     ?    13  40.780    11  0.18    14  0.50  molprobity  0.455  
 31   31  OUTLIER   -75.6    -9.3  Favored     1     8  42.730     9  0.20    12  0.30  molprobity  1.000  
 32   32  mt-30      57.3    32.5  Favored     ?     8  48.190     9  0.23    12  0.46  molprobity  1.000  
 33   33  m170      -79.4   -16.4  Favored     ?     7  38.200    11  0.18    15  0.29  molprobity  1.000  
 34   34  t80      -102.8   138.4  Favored     ?     9  31.660    13  0.35    18  0.50  molprobity  1.000  
 35   35  t0       -110.2   108.1  Favored     ?     4  39.000     8  0.18    12  0.52  molprobity  1.000  
 36   36  Cg_exo    -56.0   -36.1  Favored     ?     7  38.760     8  0.15    11  0.58  molprobity  1.000  
 37   37  ptt-85    -75.7   -18.7  Favored     ?    13  50.850    11  0.24    14  0.47  molprobity  1.000  
 38   38  p        -113.2   -24.2  Favored     ?     7  39.740     7  0.15    10  0.70  molprobity  1.000  
 39   39  ?          76.2    17.1  Favored     ?     3  37.430     4  0.26     5  0.71  molprobity  1.000  
 40   40  mt       -111.5   139.8  Favored     ?    11  33.970     8  0.22    11  0.74  molprobity  1.000  
 41   41  t80      -102.2   127.3  Favored     ?     9  29.980    12  0.61    16  0.57  molprobity  1.000  
 42   42  m        -114.8   124.6  Favored     ?     7  35.590     7  0.27    10  0.70  molprobity  1.000  
 43   43  t         -71.9   131.4  Favored     ?     5  40.070     6  0.50     8  0.43  molprobity  1.000  
 44   44  mm-40    -116.5   -24.4  Favored     ?     8  51.270     9  0.23    12  0.47  molprobity  1.000  
 45   45  mt       -120.0   110.2  Favored     ?    11  45.110     8  0.14    12  0.56  molprobity  1.000  
 46   46  Cg_exo    -56.8   145.7  Favored     ?     7  43.030     8  0.17    11  0.57  molprobity  1.000  
 47   47  ?         148.6  -176.9  Favored     ?     3  38.360     4  0.26     5  0.35  molprobity  1.000  
 48   48  pt        -93.4   132.6  Favored     ?    11  36.630     8  0.27    11  0.58  molprobity  1.000  
 49   49  m-85     -117.9   156.0  Favored     ?     9  32.700    13  0.39    18  0.47  molprobity  1.000  
 50   50  t80      -115.0   125.6  Favored     ?     9  27.090    13  0.47    18  0.48  molprobity  1.000  
 51   51  m-85     -116.0   146.2  Favored     ?     9  25.440    12  0.64    16  0.35  molprobity  1.000  
 52   52  t        -142.1   139.9  Favored     ?     5  23.560     6  0.29     8  0.47  molprobity  1.000  
 53   53  p90      -140.8   148.5  Favored     ?     9  19.130    13  0.42    18  0.43  molprobity  1.000  
 54   54  m-70     -137.0   122.1  Favored     ?     7  17.460    11  0.22    15  0.45  molprobity  1.000  
 55   55  m        -124.1   152.5  Favored     ?     9  17.120     7  0.34    10  0.56  molprobity  1.000  
 56   56  m-70     -107.3   146.8  Favored     ?     7  17.160    11  0.22    15  0.70  molprobity  1.000  
 57   57  t        -114.9   128.0  Favored     ?     9  19.270     7  0.23    10  0.71  molprobity  1.000  
 58   58  tttt     -160.7   137.3  Favored     ?    13  28.770     9  0.25    11  0.43  molprobity  1.000  
 59   59  ?          96.0   -49.2  Allowed     ?     3  23.520     4  0.31     5  0.39  molprobity  1.000  
 60   60  t        -158.7   178.0  Favored     ?     7  24.720     7  0.44    10  0.59  molprobity  1.000  
 61   61  m-70      -64.9   162.2  Favored     ?     7  21.190    11  0.18    15  0.36  molprobity  1.000  
 62   62  t        -129.4   127.2  Favored     ?     9  20.760     7  0.35    10  0.87  molprobity  1.000  
 63   63  t90      -127.4   114.4  Favored     ?    10  22.980    16  0.38    23  0.62  molprobity  1.000  
 64   64  p        -127.1   146.8  Favored     ?     9  22.220     7  0.26    10  0.54  molprobity  1.000  
 65   65  ?        -127.5   147.4  Favored     ?     3  22.540     4  0.30     5  0.31  molprobity  1.000  
 66   66  tp        -96.0   119.4  Favored     ?    11  22.990     8  0.26    11  1.11  molprobity  1.000  
 67   67  m-85     -104.3   146.4  Favored     ?     9  26.700    13  0.39    18  0.62  molprobity  1.000  
 68   68  tttt     -130.5   113.7  Favored     ?    13  30.040     9  0.33    11  0.78  molprobity  1.000  
 69   69  m-20       53.3    41.2  Favored     ?     6  32.100     8  0.21    11  0.46  molprobity  1.000  
 70   70  ?          88.8    -4.4  Favored     ?     3  29.900     4  0.24     5  0.64  molprobity  1.000  
 71   71  m        -117.1   133.1  Favored     ?     7  29.650     7  0.28    11  0.61  molprobity  1.000  
 72   72  Cg_exo    -70.2   129.7  Favored     ?     7  29.920     8  0.17    11  0.54  molprobity  1.000  
 73   73  m        -110.2   -17.1  Favored     ?     9  27.050     7  0.16    10  0.48  molprobity  1.000  
 74   74  ttm      -154.3   138.4  Favored     ?     9  24.340     8  0.25    10  0.39  molprobity  1.000  
 75   75  m-85     -119.9   140.0  Favored     ?     9  23.300    13  0.42    18  0.65  molprobity  1.000  
 76   76  m        -126.6   137.6  Favored     ?     7  19.680     7  0.27    10  0.85  molprobity  1.000  
 77   77  t80      -134.5   147.2  Favored     ?     9  21.070    13  0.37    18  0.36  molprobity  1.000  
 78   78  t0       -157.4   137.5  Favored     ?     4  18.950     8  0.27    11  0.67  molprobity  1.000  
 79   79  mt-10    -104.1   143.1  Favored     ?     6  21.160     9  0.34    12  0.76  molprobity  1.000  
 80   80  t80       -88.7   115.2  Favored     ?     9  21.630    13  0.41    18  0.54  molprobity  1.000  
 81   81  m         -85.7   120.1  Favored     ?     7  21.030     7  0.40    10  1.14  molprobity  1.000  
 82   82  tttt      -38.2   122.3  Allowed     ?    13  30.660     9  0.19    11  0.51  molprobity  1.000  
 83   83  ?          84.5     2.5  Favored     ?     3  23.400     4  0.22     5  0.85  molprobity  1.000  
 84   84  m-85     -135.6   123.0  Favored     ?     9  22.340    13  0.38    18  0.47  molprobity  1.000  
 85   85  tt        -72.7   151.7  Favored     ?    11  21.530     8  0.26    11  0.62  molprobity  1.000  
 86   86  m-20     -133.9   166.7  Favored     ?     4  16.410     8  0.29    11  0.58  molprobity  1.000  
 87   87  tm0?     -133.7   134.9  Favored     ?     8  17.100     9  0.25    12  0.50  molprobity  1.000  
 88   88  ?        -133.6   142.6  Favored     ?     5  16.820     5  0.40     7  0.20  molprobity  1.000  
 89   89  m        -133.4   163.8  Favored     ?     5  16.780     6  0.24     8  0.62  molprobity  1.000  
 90   90  ?        -158.2   161.3  Favored     ?     3  15.920     4  0.39     5  0.99  molprobity  1.000  
 91   91  p        -161.6   158.9  Favored     ?     5  19.850     6  0.52     8  0.58  molprobity  1.000  
 92   92  ?        -165.0   152.1  Favored     ?     5  24.060     5  0.32     7  0.69  molprobity  1.000  
 93   93  mm        -93.7   128.1  Favored     ?    11  28.010     8  0.24    11  0.96  molprobity  1.000  
 94   94  mt       -131.2   132.9  Favored     ?    11  33.960     8  0.20    11  0.65  molprobity  1.000  
 95   95  t70       -84.7   125.2  Favored     ?     4  40.670     8  0.18    11  0.57  molprobity  1.000  
 96   96  mt       -127.6   148.0  Favored     ?    11  34.920     8  0.23    11  0.76  molprobity  1.000  
 97   97  p        -119.6   165.7  Favored     ?     7  41.670     7  0.28    10  0.87  molprobity  1.000  
 98   98  mt-10     -51.6   136.7  Favored     ?     6  48.670     9  0.14    12  0.42  molprobity  1.000  
 99   99  m-20       77.8    -2.7  Favored     ?     6  42.860     8  0.17    11  0.58  molprobity  1.000  
100  100  m-20      -68.5   146.2  Favored     ?     4  35.470     8  0.16    11  0.58  molprobity  1.000  
101  101  mt-30    -120.4   139.4  Favored     ?     8  36.380     9  0.23    12  0.41  molprobity  1.000  
102  102  t        -130.6   140.3  Favored     ?     9  29.700     7  0.17    10  0.57  molprobity  1.000  
103  103  p90      -161.7   172.2  Favored     ?    10  27.880    16  0.47    23  0.30  molprobity  1.000  
104  104  mt       -110.3   146.7  Favored     ?    11  28.030     8  0.30    11  0.80  molprobity  1.000  
105  105  tt0      -157.8   145.9  Favored     1     8  25.000     9  0.40    12  0.60  molprobity  1.000  
106  106  mt        -93.2   110.8  Favored     ?    11  23.690     8  0.18    12  0.77  molprobity  1.000  
107  107  Cg_exo    -69.5   -39.6  Favored     ?     7  28.250     8  0.16    11  0.72  molprobity  1.000  
108  108  t-20     -109.0   136.1  Favored     ?     6  37.310     8  0.22    11  0.74  molprobity  1.000  
109  109  ?         -70.6   -20.5  Favored     ?     5  33.140     5  0.21     7  0.27  molprobity  1.000  
110  110  tp10      -78.9   -27.7  Favored     ?     6  35.260     9  0.31    12  0.44  molprobity  0.778  
111  111  m        -116.2    66.9  Allowed     ?     5  27.440     6  0.24     8  0.52  molprobity  1.000  
112  112  p-10     -117.6    23.9  Favored     ?     6  25.570     8  0.22    11  0.79  molprobity  1.000  
113  113  ?         -74.6    42.5  Allowed     ?     3  22.660     4  0.24     5  0.63  molprobity  1.000  
114  114  tt        -76.8   108.9  Favored     ?    11  22.810     8  0.31    11  0.48  molprobity  1.000  
115  115  t80       -99.8   146.6  Favored     ?     9  26.690    13  0.36    18  0.44  molprobity  1.000  
116  116  t        -164.8   154.1  Favored     ?     5  23.100     6  0.32     8  0.45  molprobity  1.000  
117  117  p        -163.2  -176.1  Favored     ?     5  27.650     6  0.32     8  0.45  molprobity  1.000  
118  118  tt0       -63.5   -23.6  Favored     ?     6  40.290     9  0.22    12  0.31  molprobity  1.000  
119  119  m-85     -116.2    -3.5  Favored     ?     9  38.700    13  0.40    18  0.57  molprobity  1.000  
120  120  t        -129.4   100.3  Favored     ?     9  25.140     7  0.19    10  0.92  molprobity  1.000  
121  121  m-70      -91.3   105.3  Favored     1     7  23.030    11  0.15    15  1.22  molprobity  1.000  
122  122  m         -85.7   131.2  Favored     ?     5  20.430     6  0.24     8  1.48  molprobity  1.000  
123  123  p        -134.1   173.4  Favored     ?     5  20.540     6  0.27     8  0.99  molprobity  1.000  
124  124  t80      -144.8   128.7  Favored     ?     9  24.220    12  0.70    16  0.71  molprobity  1.000  
125  125  m        -136.3   160.0  Favored     ?     5  22.550     6  0.27     8  0.61  molprobity  1.000  
126  126  ?        -167.9   150.9  Favored     ?     3  25.130     4  0.45     5  0.66  molprobity  1.000  
127  127  p90      -160.1   152.2  Favored     ?     9  28.410    12  0.66    16  0.40  molprobity  1.000  
128  128  tp        -69.9   125.5  Favored     ?    11  31.830     8  0.28    11  0.58  molprobity  1.000  
129  129  t         -92.8   -44.6  Favored     ?     9  33.970     7  0.16    10  0.58  molprobity  1.000  
130  130  ?        -154.6   122.5  Favored     ?     5  41.650     5  0.21     8  0.51  molprobity  1.000  
131  131  Cg_exo    -67.4   136.7  Favored     ?     7  50.390     8  0.15    11  0.54  molprobity  1.000  
132  132  mtm           ?       ?  ?           ?     9  62.970     8  0.58     7  0.58  molprobity  1.000  
133  133  ?             ?       ?  ?           ?    37  77.660    29  2.06    47  3.65  mogul       1.000  
134  134  ?             ?       ?  ?           ?     ?  21.380     ?     ?     ?     ?  ?           0.330  
135  135  ?             ?       ?  ?           ?     ?  14.500     ?     ?     ?     ?  ?           0.330  
136  136  ?             ?       ?  ?           ?     ?  33.890     ?     ?     ?     ?  ?           1.000  
137  137  ?             ?       ?  ?           ?     ?  62.880     ?     ?     ?     ?  ?           1.000  
138  138  ?             ?       ?  ?           ?     ?  37.120     ?     ?     ?     ?  ?           1.000  
139  139  ?             ?       ?  ?           ?     ?  21.390     ?     ?     ?     ?  ?           1.000  
140  140  ?             ?       ?  ?           ?     ?  51.750     ?     ?     ?     ?  ?           1.000  
141  141  ?             ?       ?  ?           ?     ?  37.610     ?     ?     ?     ?  ?           1.000  
142  142  ?             ?       ?  ?           ?     ?  60.360     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?     ?  49.340     ?     ?     ?     ?  ?           1.000  
144  144  ?             ?       ?  ?           ?     ?  25.010     ?     ?     ?     ?  ?           1.000  
145  145  ?             ?       ?  ?           ?     ?  38.210     ?     ?     ?     ?  ?           1.000  
146  146  ?             ?       ?  ?           ?     ?  44.850     ?     ?     ?     ?  ?           1.000  
147  147  ?             ?       ?  ?           ?     ?  37.120     ?     ?     ?     ?  ?           1.000  
148  148  ?             ?       ?  ?           ?     ?  26.600     ?     ?     ?     ?  ?           0.330  
149  149  ?             ?       ?  ?           ?     ?  49.520     ?     ?     ?     ?  ?           1.000  
150  150  ?             ?       ?  ?           ?     ?  39.130     ?     ?     ?     ?  ?           1.000  
151  151  ?             ?       ?  ?           ?     ?  45.780     ?     ?     ?     ?  ?           1.000  
152  152  ?             ?       ?  ?           ?     ?  40.830     ?     ?     ?     ?  ?           1.000  
153  153  ?             ?       ?  ?           ?     ?  46.000     ?     ?     ?     ?  ?           1.000  
154  154  ?             ?       ?  ?           ?     ?  47.860     ?     ?     ?     ?  ?           1.000  
155  155  ?             ?       ?  ?           ?     ?  43.110     ?     ?     ?     ?  ?           1.000  
156  156  ?             ?       ?  ?           ?     ?  36.450     ?     ?     ?     ?  ?           1.000  
157  157  ?             ?       ?  ?           ?     ?  15.970     ?     ?     ?     ?  ?           1.000  
158  158  ?             ?       ?  ?           ?     ?  41.020     ?     ?     ?     ?  ?           1.000  
159  159  ?             ?       ?  ?           ?     ?  65.430     ?     ?     ?     ?  ?           1.000  
160  160  ?             ?       ?  ?           ?     ?  19.490     ?     ?     ?     ?  ?           1.000  
161  161  ?             ?       ?  ?           ?     ?  48.150     ?     ?     ?     ?  ?           1.000  
162  162  ?             ?       ?  ?           ?     ?  28.760     ?     ?     ?     ?  ?           0.500  
163  163  ?             ?       ?  ?           ?     ?  18.490     ?     ?     ?     ?  ?           1.000  
164  164  ?             ?       ?  ?           ?     ?  46.800     ?     ?     ?     ?  ?           0.500  
165  165  ?             ?       ?  ?           ?     ?  10.470     ?     ?     ?     ?  ?           0.330  
166  166  ?             ?       ?  ?           ?     ?  23.480     ?     ?     ?     ?  ?           1.000  
167  167  ?             ?       ?  ?           ?     ?  16.500     ?     ?     ?     ?  ?           0.330  
168  168  ?             ?       ?  ?           ?     ?  50.980     ?     ?     ?     ?  ?           1.000  
169  169  ?             ?       ?  ?           ?     ?  22.110     ?     ?     ?     ?  ?           1.000  
170  170  ?             ?       ?  ?           ?     ?  46.950     ?     ?     ?     ?  ?           1.000  
171  171  ?             ?       ?  ?           ?     ?  40.650     ?     ?     ?     ?  ?           1.000  
172  172  ?             ?       ?  ?           ?     ?  44.130     ?     ?     ?     ?  ?           1.000  
173  173  ?             ?       ?  ?           ?     ?  58.630     ?     ?     ?     ?  ?           1.000  
174  174  ?             ?       ?  ?           ?     ?  23.010     ?     ?     ?     ?  ?           1.000  
175  175  ?             ?       ?  ?           ?     ?  22.250     ?     ?     ?     ?  ?           1.000  
176  176  ?             ?       ?  ?           ?     ?  49.650     ?     ?     ?     ?  ?           0.330  
#
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    1  HB2    1  0.60  1.83  
 2    2  HD3    1  0.60  1.83  
 3    8  HG12   2  0.54  1.88  
 4    9  HB     3  0.42  2.01  
 5   10  HD21   4  0.70  1.71  
 6   15  HG3    4  0.70  1.71  
 7   25  HB3    3  0.42  2.01  
 8   26  HD13   2  0.54  1.88  
 9   26  HD11   5  0.52  1.91  
10   27  HD12   6  0.44  1.89  
11   27  HA     6  0.44  1.89  
12   31  H      7  0.58  2.00  
13   31  NE2    7  0.58  2.00  
14   35  OD1    8  0.65  1.97  
15   36  HG3    5  0.52  1.91  
16   37  HG2    8  0.65  1.97  
17   46  HG3    9  0.54  1.89  
18   48  HG23  10  0.54  2.38  
19   57  HG13  11  0.47  1.97  
20   62  HG23  11  0.47  1.97  
21   67  CE2   12  0.54  2.43  
22   67  CZ    13  0.52  2.44  
23   72  HG3   12  0.54  2.43  
24   72  HG3   13  0.52  2.44  
25   77  OH    14  0.46  2.16  
26   98  HG3    9  0.54  1.89  
27   98  O     15  0.43  2.18  
28   99  HB2   15  0.43  2.18  
29  103  HE1   16  0.49  1.59  
30  103  HE1   17  0.48  2.11  
31  105  HE21  16  0.49  1.59  
32  105  NE2   17  0.48  2.11  
33  128  HD21  18  0.62  1.81  
34  131  HG3   18  0.62  1.81  
35  132  CE    10  0.54  2.38  
36  133  H13   14  0.46  2.16  
#
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  133  C11  C2   1.59  1.54  8949  0.02  2.79  0.00  
 2  133  C2   C19  1.59  1.56  2238  0.02  2.06  0.00  
 3  133  C3   C4   1.56  1.53  1381  0.02  2.16  0.00  
 4  133  C3   C19  1.58  1.53  1761  0.02  2.56  0.00  
 5  133  C10  C5   1.61  1.54  1522  0.02  4.39  0.00  
 6  133  C18  C6   1.58  1.53  1411  0.02  2.12  0.00  
 7  133  C20  C9   1.59  1.54  1872  0.02  2.66  0.00  
 8  133  C14  C13  1.56  1.51  1369  0.02  2.62  0.00  
 9  133  C14  C15  1.59  1.53  5892  0.02  3.21  0.00  
10  133  C18  C17  1.58  1.53   504  0.02  2.95  0.00  
11  133  C18  C19  1.62  1.53  1411  0.02  4.29  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  133  C11  C2   C1   112.70  108.26  4429  1.61   2.75  0.01  
 2  133  C19  C2   C15  104.26  108.58  1566  1.40  -3.07  0.05  
 3  133  C19  C3   C4   126.61  114.30   709  1.32   9.32  8.41  
 4  133  O4   C4   C3   104.22  109.12  1381  2.04  -2.41  0.01  
 5  133  O4   C4   C5   105.20  111.03   770  1.69  -3.45  1.29  
 6  133  C6   C5   C4   109.53  107.40   652  0.93   2.29  0.05  
 7  133  C9   C5   C4   125.70  117.67   644  0.91   8.80  4.11  
 8  133  C10  C5   C4   106.70  109.07   659  1.02  -2.33  0.06  
 9  133  C10  C5   C6   103.17  111.21  1554  1.56  -5.14  1.36  
10  133  C10  C5   C9   107.87  111.21  1554  1.56  -2.14  0.02  
11  133  C7   C6   C5   105.74  103.55  1507  0.98   2.23  0.01  
12  133  C5   C6   C18  121.66  114.74   494  1.28   5.42  2.33  
13  133  C7   C6   C18  112.04  118.33   659  1.40  -4.50  1.33  
14  133  C5   C9   C20  123.72  119.50   726  1.19   3.54  0.03  
15  133  C8   C9   C20  108.42  112.15  1815  1.55  -2.41  0.09  
16  133  C1   C12  C13  113.82  110.47  1374  1.28   2.61  0.00  
17  133  C16  C15  C14  108.34  111.19   563  1.15  -2.47  0.09  
18  133  C15  C16  C17  116.73  114.46   507  1.10   2.06  0.01  
19  133  C16  C17  C18  116.95  111.48   467  1.07   5.13  0.23  
20  133  O3   C17  C18  103.86  109.43   504  2.24  -2.49  0.38  
21  133  C6   C18  C17  124.76  111.81   474  1.33   9.77  1.20  
22  133  C19  C18  C17  103.98  111.88   477  1.20  -6.60  2.21  
23  133  C3   C19  C2   110.81  113.73   779  1.03  -2.83  0.01  
24  133  C2   C19  C18  119.72  111.82   558  1.07   7.36  3.53  
25  133  C3   C19  C18  103.58  110.88   509  1.46  -4.99  1.30  
26  133  C21  C20  C9   118.02  112.92  1871  1.53   3.33  0.03  
#
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   5  0.761  0.378   4.688  
  2    2   7  0.823  0.236   2.063  
  3    3   7  0.957  0.156   0.651  
  4    4   6  0.939  0.089  -0.566  
  5    5   5  0.942  0.089  -0.504  
  6    6  11  0.943  0.134   0.283  
  7    7   7  0.958  0.084  -0.656  
  8    8   7  0.967  0.097  -0.538  
  9    9   8  0.962  0.090  -0.781  
 10   10   8  0.962  0.097  -0.635  
 11   11   6  0.926  0.113  -0.156  
 12   12   9  0.854  0.288   1.727  
 13   13   5  0.971  0.063  -0.987  
 14   14  12  0.946  0.104  -0.290  
 15   15   7  0.939  0.105  -0.231  
 16   16   5  0.948  0.146   0.556  
 17   17   8  0.972  0.108  -0.412  
 18   18   4  0.980  0.101  -0.241  
 19   19   7  0.925  0.125   0.102  
 20   20   7  0.935  0.096  -0.389  
 21   21   8  0.962  0.137   0.182  
 22   22   7  0.971  0.069  -0.862  
 23   23  11  0.949  0.116  -0.089  
 24   24   8  0.929  0.104  -0.434  
 25   25   6  0.955  0.109  -0.725  
 26   26   8  0.969  0.090  -0.781  
 27   27   8  0.950  0.099  -0.595  
 28   28  12  0.969  0.068  -1.051  
 29   29   8  0.926  0.120  -0.143  
 30   30   5  0.887  0.189   0.614  
 31   31   9  0.916  0.106  -0.550  
 32   32   9  0.750  0.235   1.364  
 33   33  10  0.935  0.086  -0.638  
 34   34  12  0.938  0.122   0.091  
 35   35   8  0.940  0.137   0.068  
 36   36   7  0.939  0.086  -0.564  
 37   37  11  0.751  0.358   3.111  
 38   38   7  0.950  0.131   0.213  
 39   39   4  0.960  0.114  -0.022  
 40   40   8  0.969  0.104  -0.494  
 41   41  11  0.953  0.147   0.552  
 42   42   7  0.965  0.080  -0.730  
 43   43   6  0.925  0.105  -0.009  
 44   44   9  0.851  0.225   1.215  
 45   45   8  0.934  0.086  -0.863  
 46   46   7  0.911  0.150   0.557  
 47   47   4  0.941  0.094  -0.359  
 48   48   8  0.961  0.095  -0.678  
 49   49  12  0.949  0.094  -0.501  
 50   50  12  0.963  0.075  -0.903  
 51   51  11  0.969  0.103  -0.357  
 52   52   6  0.960  0.086  -0.617  
 53   53  12  0.978  0.070  -1.008  
 54   54  10  0.972  0.067  -0.956  
 55   55   7  0.969  0.104  -0.397  
 56   56  10  0.975  0.094  -0.504  
 57   57   7  0.963  0.164   0.813  
 58   58   9  0.935  0.114  -0.656  
 59   59   4  0.977  0.089  -0.444  
 60   60   7  0.959  0.074  -0.841  
 61   61  10  0.964  0.072  -0.873  
 62   62   7  0.959  0.129   0.107  
 63   63  14  0.971  0.077  -0.851  
 64   64   7  0.972  0.168   0.893  
 65   65   4  0.972  0.140   0.417  
 66   66   8  0.965  0.119  -0.192  
 67   67  12  0.970  0.109  -0.184  
 68   68   9  0.966  0.081  -1.108  
 69   69   8  0.972  0.071  -0.921  
 70   70   4  0.977  0.057  -0.983  
 71   71   7  0.960  0.083  -0.675  
 72   72   7  0.948  0.090  -0.494  
 73   73   7  0.974  0.075  -0.982  
 74   74   8  0.988  0.068  -1.000  
 75   75  12  0.967  0.079  -0.818  
 76   76   7  0.974  0.105  -0.268  
 77   77  12  0.967  0.092  -0.543  
 78   78   8  0.981  0.120  -0.190  
 79   79   9  0.975  0.076  -1.090  
 80   80  12  0.956  0.081  -0.776  
 81   81   7  0.975  0.093  -0.490  
 82   82   9  0.939  0.111  -0.697  
 83   83   4  0.981  0.049  -1.118  
 84   84  12  0.963  0.071  -0.987  
 85   85   8  0.961  0.110  -0.373  
 86   86   8  0.975  0.091  -0.632  
 87   87   9  0.969  0.092  -0.758  
 88   88   5  0.989  0.067  -0.913  
 89   89   6  0.989  0.052  -1.198  
 90   90   4  0.990  0.058  -0.966  
 91   91   6  0.983  0.053  -1.181  
 92   92   5  0.951  0.079  -0.690  
 93   93   8  0.978  0.096  -0.658  
 94   94   8  0.959  0.095  -0.678  
 95   95   8  0.830  0.167   0.525  
 96   96   8  0.909  0.120  -0.171  
 97   97   7  0.901  0.136   0.305  
 98   98   9  0.806  0.299   1.940  
 99   99   8  0.836  0.224   1.508  
100  100   8  0.929  0.081  -0.784  
101  101   9  0.893  0.123  -0.298  
102  102   7  0.949  0.193   1.397  
103  103  14  0.944  0.117   0.064  
104  104   8  0.955  0.179   1.018  
105  105   9  0.922  0.128  -0.224  
106  106   8  0.951  0.131   0.050  
107  107   7  0.951  0.092  -0.459  
108  108   8  0.881  0.157   0.444  
109  109   5  0.968  0.107  -0.169  
110  110   7  0.927  0.132  -0.329  
111  111   6  0.959  0.080  -0.720  
112  112   8  0.957  0.085  -0.698  
113  113   4  0.978  0.073  -0.713  
114  114   8  0.969  0.150   0.433  
115  115  12  0.964  0.073  -0.945  
116  116   6  0.962  0.080  -0.720  
117  117   6  0.985  0.050  -1.232  
118  118   9  0.861  0.194   0.514  
119  119  12  0.916  0.124   0.133  
120  120   7  0.954  0.097  -0.538  
121  121  10  0.960  0.078  -0.772  
122  122   6  0.970  0.082  -0.685  
123  123   6  0.971  0.067  -0.942  
124  124  11  0.951  0.118  -0.048  
125  125   6  0.972  0.096  -0.446  
126  126   4  0.972  0.083  -0.545  
127  127  11  0.960  0.100  -0.419  
128  128   8  0.939  0.115  -0.272  
129  129   7  0.957  0.139   0.308  
130  130   5  0.901  0.102  -0.262  
131  131   7  0.922  0.184   1.152  
132  132   9  0.864  0.286   3.000  
133  133  26  0.738  0.243       ?  
134  134   1  0.999  0.083       ?  
135  135   1  0.977  0.197       ?  
136  136   1  0.993  0.118       ?  
137  137   1  0.773  0.360       ?  
138  138   1  0.939  0.243       ?  
139  139   1  0.978  0.162       ?  
140  140   1  0.798  0.207       ?  
141  141   1  0.940  0.199       ?  
142  142   1  0.899  0.231       ?  
143  143   1  0.792  0.186       ?  
144  144   1  0.986  0.227       ?  
145  145   1  0.936  0.129       ?  
146  146   1  0.833  0.219       ?  
147  147   1  0.908  0.105       ?  
148  148   1  0.993  0.089       ?  
149  149   1  0.917  0.190       ?  
150  150   1  0.938  0.361       ?  
151  151   1  0.928  0.115       ?  
152  152   1  0.927  0.138       ?  
153  153   1  0.916  0.142       ?  
154  154   1  0.868  0.157       ?  
155  155   1  0.898  0.181       ?  
156  156   1  0.968  0.119       ?  
157  157   1  0.981  0.190       ?  
158  158   1  0.865  0.222       ?  
159  159   1  0.761  0.144       ?  
160  160   1  0.962  0.127       ?  
161  161   1  0.887  0.083       ?  
162  162   1  0.903  0.171       ?  
163  163   1  0.982  0.184       ?  
164  164   1  0.567  0.273       ?  
165  165   1  0.998  0.107       ?  
166  166   1  0.985  0.097       ?  
167  167   1  0.991  0.057       ?  
168  168   1  0.721  0.215       ?  
169  169   1  0.987  0.077       ?  
170  170   1  0.863  0.179       ?  
171  171   1  0.889  0.157       ?  
172  172   1  0.971  0.119       ?  
173  173   1  0.770  0.193       ?  
174  174   1  0.972  0.072       ?  
175  175   1  0.978  0.088       ?  
176  176   1  0.933  0.459       ?  
#
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  
##
