data_4JCA

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  4JCA
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    4JCA
_pdbx_vrpt_summary.PDB_deposition_date         2013-02-21
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2023-09-20
_pdbx_vrpt_summary.report_creation_date        2023-09-11:05:15
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "serine hydrolase"  
2  non-polymer  "RUBIDIUM ION"  
3  non-polymer  "CITRIC ACID"  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all    x-ray  
2  2.411  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   68.93  141614     ?     ?  
 2  2  1   78.76    5161  2.40  2.44  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    5073  2.40  2.44  
 5  1  3   29.53  138945     ?     ?  
 6  2  3   45.55    5074  2.40  2.44  
 7  1  4   76.80  127900     ?     ?  
 8  2  4   74.51    4543  2.40  2.44  
 9  1  5   36.52  130704     ?     ?  
10  2  5   54.40    4647  2.40  2.44  
#
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   29.53  
4  6  3  A  1  1  A   45.55  
5  7  4  A  1  1  A   76.80  
6  8  4  A  1  1  A   74.51  
#
_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      0.57
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.37
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1207
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1632
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       4.24
_pdbx_vrpt_summary_geometry.clashscore                     3.73
_pdbx_vrpt_summary_geometry.num_H_reduce                   1210
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1207
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.37
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1632
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.57
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            39.077
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         40.777
_pdbx_vrpt_summary_diffraction.I_over_sigma              6.54(2.42A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        6074
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.324
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.494
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.327
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.952
_pdbx_vrpt_summary_diffraction.DCC_R                     0.18
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.25
_pdbx_vrpt_summary_diffraction.EDS_R                     0.19
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.41
_pdbx_vrpt_summary_diffraction.EDS_res_low               29.40
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[38.972,43.723,39.981,0.000,0.050,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.116
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 8.16% 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         0
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         98.01
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      276
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.54
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     1.25
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.41
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        29.40
_pdbx_vrpt_summary_diffraction.PDB_R                     0.18
_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_angle_outliers
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_mogul_bond_outliers
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
  1  1  1  A    3  ARG  A    3  .  ?        ?     4     ?     ?     ?  
  2  1  1  A    4  ILE  A    4  .  ?        ?     ?     ?     ?     ?  
  3  1  1  A    5  ARG  A    5  .  ?        ?     ?     ?     ?     ?  
  4  1  1  A    6  HIS  A    6  .  ?        ?     ?     ?     ?     ?  
  5  1  1  A    7  VAL  A    7  .  ?        ?     ?     ?     ?     ?  
  6  1  1  A    8  GLN  A    8  .  ?        ?     ?     ?     ?     ?  
  7  1  1  A    9  GLY  A    9  .  ?        ?     ?     ?     ?     ?  
  8  1  1  A   10  ASP  A   10  .  ?        ?     ?     ?     ?     ?  
  9  1  1  A   11  ILE  A   11  .  ?        ?     ?     ?     ?     ?  
 10  1  1  A   12  THR  A   12  .  ?        ?     ?     ?     ?     ?  
 11  1  1  A   13  GLU  A   13  .  ?        ?     ?     ?     ?     ?  
 12  1  1  A   14  PHE  A   14  .  ?        ?     ?     ?     ?     ?  
 13  1  1  A   15  GLN  A   15  .  ?        ?     ?     ?     ?     ?  
 14  1  1  A   16  GLY  A   16  .  ?        ?     ?     ?     ?     ?  
 15  1  1  A   17  ASP  A   17  .  ?        ?     ?     ?     ?     ?  
 16  1  1  A   18  ALA  A   18  .  ?        ?     ?     ?     ?     ?  
 17  1  1  A   19  ILE  A   19  .  ?        ?     ?     ?     ?     ?  
 18  1  1  A   20  VAL  A   20  .  ?        ?     1     ?     ?     ?  
 19  1  1  A   21  ASN  A   21  .  ?        ?     ?     ?     ?     ?  
 20  1  1  A   22  ALA  A   22  .  ?        ?     ?     ?     ?     ?  
 21  1  1  A   23  ALA  A   23  .  ?        ?     ?     ?     ?     ?  
 22  1  1  A   24  ASN  A   24  .  ?        ?     ?     ?     ?     ?  
 23  1  1  A   25  ASN  A   25  .  ?        ?     1     ?     ?     ?  
 24  1  1  A   26  TYR  A   26  .  ?        ?     ?     ?     ?     ?  
 25  1  1  A   27  LEU  A   27  .  ?        ?     ?     ?     ?     ?  
 26  1  1  A   28  LYS  A   28  .  ?        ?     ?     ?     ?     ?  
 27  1  1  A   29  LEU  A   29  .  ?        ?     1     ?     ?     ?  
 28  1  1  A   30  GLY  A   30  .  ?        ?     ?     ?     ?     ?  
 29  1  1  A   31  ALA  A   31  .  ?        ?     ?     ?     ?     ?  
 30  1  1  A   32  GLY  A   32  .  ?        ?     ?     ?     ?     ?  
 31  1  1  A   33  VAL  A   33  .  ?        ?     1     ?     ?     ?  
 32  1  1  A   34  ALA  A   34  .  ?        ?     ?     ?     ?     ?  
 33  1  1  A   35  GLY  A   35  .  ?        ?     ?     ?     ?     ?  
 34  1  1  A   36  ALA  A   36  .  ?        ?     ?     ?     ?     ?  
 35  1  1  A   37  ILE  A   37  .  ?        ?     ?     ?     ?     ?  
 36  1  1  A   38  LEU  A   38  .  ?        ?     ?     ?     ?     ?  
 37  1  1  A   39  ARG  A   39  .  ?        ?     ?     ?     ?     ?  
 38  1  1  A   40  LYS  A   40  .  ?        ?     ?     ?     ?     ?  
 39  1  1  A   41  GLY  A   41  .  ?        ?     ?     ?     ?     ?  
 40  1  1  A   42  GLY  A   42  .  ?        ?     ?     ?     ?     ?  
 41  1  1  A   43  PRO  A   43  .  ?        ?     ?     ?     ?     ?  
 42  1  1  A   44  SER  A   44  .  ?        ?     ?     ?     ?     ?  
 43  1  1  A   45  ILE  A   45  .  ?        ?     ?     ?     ?     ?  
 44  1  1  A   46  GLN  A   46  .  ?        ?     ?     ?     ?     ?  
 45  1  1  A   47  GLU  A   47  .  ?        ?     ?     ?     ?     ?  
 46  1  1  A   48  GLU  A   48  .  ?        ?     ?     ?     ?     ?  
 47  1  1  A   49  CYS  A   49  .  ?        ?     1     ?     ?     ?  
 48  1  1  A   50  ASP  A   50  .  ?        ?     ?     ?     ?     ?  
 49  1  1  A   51  ARG  A   51  .  ?        ?     ?     ?     ?     ?  
 50  1  1  A   52  ILE  A   52  .  ?        ?     ?     ?     ?     ?  
 51  1  1  A   53  GLY  A   53  .  ?        ?     ?     ?     ?     ?  
 52  1  1  A   54  LYS  A   54  .  ?        ?     ?     ?     ?     ?  
 53  1  1  A   55  ILE  A   55  .  ?        ?     ?     ?     ?     ?  
 54  1  1  A   56  ARG  A   56  .  ?        ?     ?     ?     ?     ?  
 55  1  1  A   57  VAL  A   57  .  ?        ?     ?     ?     ?     ?  
 56  1  1  A   58  GLY  A   58  .  ?        ?     ?     ?     ?     ?  
 57  1  1  A   59  GLU  A   59  .  ?        ?     ?     ?     ?     ?  
 58  1  1  A   60  ALA  A   60  .  ?        ?     ?     ?     ?     ?  
 59  1  1  A   61  ALA  A   61  .  ?        ?     ?     ?     ?     ?  
 60  1  1  A   62  VAL  A   62  .  ?        ?     ?     ?     ?     ?  
 61  1  1  A   63  THR  A   63  .  ?        ?     ?     ?     ?     ?  
 62  1  1  A   64  GLY  A   64  .  ?        ?     ?     ?     ?     ?  
 63  1  1  A   65  ALA  A   65  .  ?        ?     ?     ?     ?     ?  
 64  1  1  A   66  GLY  A   66  .  ?        ?     ?     ?     ?     ?  
 65  1  1  A   67  ASN  A   67  .  ?        ?     ?     ?     ?     ?  
 66  1  1  A   68  LEU  A   68  .  ?        ?     ?     ?     ?     ?  
 67  1  1  A   69  PRO  A   69  .  ?        ?     ?     ?     ?     ?  
 68  1  1  A   70  VAL  A   70  .  ?        ?     ?     ?     ?     ?  
 69  1  1  A   71  ARG  A   71  .  ?        ?     ?     ?     ?     ?  
 70  1  1  A   72  TYR  A   72  .  ?        ?     ?     ?     ?     ?  
 71  1  1  A   73  VAL  A   73  .  ?        ?     ?     ?     ?     ?  
 72  1  1  A   74  ILE  A   74  .  ?        ?     ?     ?     ?     ?  
 73  1  1  A   75  HIS  A   75  .  ?        ?     ?     ?     ?     ?  
 74  1  1  A   76  ALA  A   76  .  ?        ?     ?     ?     ?     ?  
 75  1  1  A   77  ALA  A   77  .  ?        ?     ?     ?     ?     ?  
 76  1  1  A   78  VAL  A   78  .  ?        ?     ?     ?     ?     ?  
 77  1  1  A   79  LEU  A   79  .  ?        1     ?     ?     ?     ?  
 78  1  1  A   80  GLY  A   80  .  ?        ?     1     ?     ?     ?  
 79  1  1  A   81  ASP  A   81  .  ?        ?     ?     ?     ?     ?  
 80  1  1  A   82  GLU  A   82  .  ?        ?     ?     ?     ?     ?  
 81  1  1  A   83  PRO  A   83  .  ?        ?     ?     ?     ?     ?  
 82  1  1  A   84  ALA  A   84  .  ?        ?     ?     ?     ?     ?  
 83  1  1  A   85  SER  A   85  .  ?        ?     ?     ?     ?     ?  
 84  1  1  A   86  LEU  A   86  .  ?        ?     ?     ?     ?     ?  
 85  1  1  A   87  GLU  A   87  .  ?        ?     ?     ?     ?     ?  
 86  1  1  A   88  THR  A   88  .  ?        ?     ?     ?     ?     ?  
 87  1  1  A   89  VAL  A   89  .  ?        ?     ?     ?     ?     ?  
 88  1  1  A   90  ARG  A   90  .  ?        ?     ?     ?     ?     ?  
 89  1  1  A   91  LYS  A   91  .  ?        ?     ?     ?     ?     ?  
 90  1  1  A   92  ALA  A   92  .  ?        ?     ?     ?     ?     ?  
 91  1  1  A   93  THR  A   93  .  ?        ?     ?     ?     ?     ?  
 92  1  1  A   94  LYS  A   94  .  ?        ?     ?     ?     ?     ?  
 93  1  1  A   95  SER  A   95  .  ?        ?     ?     ?     ?     ?  
 94  1  1  A   96  ALA  A   96  .  ?        ?     ?     ?     ?     ?  
 95  1  1  A   97  LEU  A   97  .  ?        ?     ?     ?     ?     ?  
 96  1  1  A   98  GLU  A   98  .  ?        ?     ?     ?     ?     ?  
 97  1  1  A   99  LYS  A   99  .  ?        ?     ?     ?     ?     ?  
 98  1  1  A  100  ALA  A  100  .  ?        ?     ?     ?     ?     ?  
 99  1  1  A  101  VAL  A  101  .  ?        ?     ?     ?     ?     ?  
100  1  1  A  102  GLU  A  102  .  ?        ?     ?     ?     ?     ?  
101  1  1  A  103  LEU  A  103  .  ?        ?     ?     ?     ?     ?  
102  1  1  A  104  GLY  A  104  .  ?        ?     ?     ?     ?     ?  
103  1  1  A  105  LEU  A  105  .  ?        ?     ?     ?     ?     ?  
104  1  1  A  106  LYS  A  106  .  ?        ?     2     ?     ?     ?  
105  1  1  A  107  THR  A  107  .  ?        ?     ?     ?     ?     ?  
106  1  1  A  108  VAL  A  108  .  ?        ?     ?     ?     ?     ?  
107  1  1  A  109  ALA  A  109  .  ?        ?     ?     ?     ?     ?  
108  1  1  A  110  PHE  A  110  .  ?        ?     1     ?     ?     ?  
109  1  1  A  111  THR  A  111  .  ?        ?     1     ?     ?     ?  
110  1  1  A  112  SER  A  112  .  ?        ?     ?     ?     ?     ?  
111  1  1  A  113  TRP  A  113  .  ?        ?     ?     ?     ?     ?  
112  1  1  A  114  GLY  A  114  .  ?        ?     ?     ?     ?     ?  
113  1  1  A  115  ALA  A  115  .  ?        ?     ?     ?     ?     ?  
114  1  1  A  116  TRP  A  116  .  ?        ?     ?     ?     ?     ?  
115  1  1  A  117  VAL  A  117  .  ?        ?     ?     ?     ?     ?  
116  1  1  A  118  GLY  A  118  .  ?        ?     ?     ?     ?     ?  
117  1  1  A  119  GLY  A  119  .  ?        ?     ?     ?     ?     ?  
118  1  1  A  120  LEU  A  120  .  ?        ?     ?     ?     ?     ?  
119  1  1  A  121  PRO  A  121  .  ?        ?     ?     ?     ?     ?  
120  1  1  A  122  ALA  A  122  .  ?        ?     ?     ?     ?     ?  
121  1  1  A  123  GLU  A  123  .  ?        ?     ?     ?     ?     ?  
122  1  1  A  124  ALA  A  124  .  ?        ?     ?     ?     ?     ?  
123  1  1  A  125  VAL  A  125  .  ?        ?     ?     ?     ?     ?  
124  1  1  A  126  HIS  A  126  .  ?        ?     ?     ?     ?     ?  
125  1  1  A  127  ARG  A  127  .  ?        ?     ?     ?     ?     ?  
126  1  1  A  128  VAL  A  128  .  ?        ?     ?     ?     ?     ?  
127  1  1  A  129  MET  A  129  .  ?        ?     ?     ?     ?     ?  
128  1  1  A  130  GLY  A  130  .  ?        ?     ?     ?     ?     ?  
129  1  1  A  131  GLU  A  131  .  ?        ?     ?     ?     ?     ?  
130  1  1  A  132  GLU  A  132  .  ?        ?     ?     ?     ?     ?  
131  1  1  A  133  ILE  A  133  .  ?        ?     1     ?     ?     ?  
132  1  1  A  134  LYS  A  134  .  ?        ?     2     ?     ?     ?  
133  1  1  A  135  LYS  A  135  .  ?        ?     ?     ?     ?     ?  
134  1  1  A  136  ALA  A  136  .  ?        ?     ?     ?     ?     ?  
135  1  1  A  137  PRO  A  137  .  ?        ?     1     ?     ?     ?  
136  1  1  A  138  ASP  A  138  .  ?        ?     ?     ?     ?     ?  
137  1  1  A  139  THR  A  139  .  ?        ?     ?     ?     ?     ?  
138  1  1  A  140  LEU  A  140  .  ?        ?     ?     ?     ?     ?  
139  1  1  A  141  GLU  A  141  .  ?        ?     ?     ?     ?     ?  
140  1  1  A  142  VAL  A  142  .  ?        ?     ?     ?     ?     ?  
141  1  1  A  143  THR  A  143  .  ?        ?     ?     ?     ?     ?  
142  1  1  A  144  GLY  A  144  .  ?        ?     ?     ?     ?     ?  
143  1  1  A  145  VAL  A  145  .  ?        ?     ?     ?     ?     ?  
144  1  1  A  146  HIS  A  146  .  ?        ?     ?     ?     ?     ?  
145  1  1  A  147  GLY  A  147  .  ?        ?     ?     ?     ?     ?  
146  1  1  A  148  THR  A  148  .  ?        ?     ?     ?     ?     ?  
147  1  1  A  149  GLU  A  149  .  ?        ?     ?     ?     ?     ?  
148  1  1  A  150  LYS  A  150  .  ?        ?     ?     ?     ?     ?  
149  1  1  A  151  SER  A  151  .  ?        ?     ?     ?     ?     ?  
150  1  1  A  152  ALA  A  152  .  ?        ?     ?     ?     ?     ?  
151  1  1  A  153  GLU  A  153  .  ?        ?     ?     ?     ?     ?  
152  1  1  A  154  ALA  A  154  .  ?        ?     ?     ?     ?     ?  
153  1  1  A  155  TYR  A  155  .  ?        ?     ?     ?     ?     ?  
154  1  1  A  156  ARG  A  156  .  ?        ?     ?     ?     ?     ?  
155  1  1  A  157  ARG  A  157  .  ?        ?     ?     ?     ?     ?  
156  1  1  A  158  ALA  A  158  .  ?        ?     ?     ?     ?     ?  
157  1  1  A  159  SER  A  159  .  ?        ?     ?     ?     ?     ?  
158  1  1  A  160  LEU  A  160  .  ?        ?     ?     ?     ?     ?  
159  1  1  A  161  GLU  A  161  .  ?        ?     ?     ?     ?     ?  
160  1  1  A  162  HIS  A  162  .  ?        ?     ?     ?     ?     ?  
161  1  2  B    .  RB   A  201  .  ?        ?     ?     ?     ?     ?  
162  1  3  C    .  CIT  A  202  .  ?        ?     ?     2     7     9  
163  1  4  D    .  HOH  A  301  .  ?        ?     ?     ?     ?     ?  
164  1  4  D    .  HOH  A  302  .  ?        ?     ?     ?     ?     ?  
165  1  4  D    .  HOH  A  303  .  ?        ?     ?     ?     ?     ?  
166  1  4  D    .  HOH  A  304  .  ?        ?     ?     ?     ?     ?  
167  1  4  D    .  HOH  A  305  .  ?        ?     ?     ?     ?     ?  
168  1  4  D    .  HOH  A  306  .  ?        ?     ?     ?     ?     ?  
169  1  4  D    .  HOH  A  307  .  ?        ?     ?     ?     ?     ?  
170  1  4  D    .  HOH  A  308  .  ?        ?     ?     ?     ?     ?  
171  1  4  D    .  HOH  A  309  .  ?        ?     ?     ?     ?     ?  
172  1  4  D    .  HOH  A  310  .  ?        ?     ?     ?     ?     ?  
173  1  4  D    .  HOH  A  311  .  ?        ?     ?     ?     ?     ?  
174  1  4  D    .  HOH  A  312  .  ?        ?     ?     ?     ?     ?  
175  1  4  D    .  HOH  A  313  .  ?        ?     ?     ?     ?     ?  
176  1  4  D    .  HOH  A  314  .  ?        ?     ?     ?     ?     ?  
177  1  4  D    .  HOH  A  315  .  ?        ?     ?     ?     ?     ?  
178  1  4  D    .  HOH  A  316  .  ?        ?     ?     ?     ?     ?  
179  1  4  D    .  HOH  A  317  .  ?        ?     ?     ?     ?     ?  
180  1  4  D    .  HOH  A  318  .  ?        ?     ?     ?     ?     ?  
181  1  4  D    .  HOH  A  319  .  ?        ?     ?     ?     ?     ?  
182  1  4  D    .  HOH  A  320  .  ?        ?     ?     ?     ?     ?  
183  1  4  D    .  HOH  A  321  .  ?        ?     ?     ?     ?     ?  
184  1  4  D    .  HOH  A  322  .  ?        ?     ?     ?     ?     ?  
185  1  4  D    .  HOH  A  323  .  ?        ?     ?     ?     ?     ?  
186  1  4  D    .  HOH  A  324  .  ?        ?     ?     ?     ?     ?  
187  1  4  D    .  HOH  A  325  .  ?        ?     ?     ?     ?     ?  
188  1  4  D    .  HOH  A  326  .  ?        ?     ?     ?     ?     ?  
189  1  4  D    .  HOH  A  327  .  ?        ?     ?     ?     ?     ?  
190  1  4  D    .  HOH  A  328  .  ?        ?     ?     ?     ?     ?  
191  1  4  D    .  HOH  A  329  .  ?        ?     ?     ?     ?     ?  
192  1  4  D    .  HOH  A  330  .  ?        ?     ?     ?     ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.OWAB
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  OUTLIER       ?       ?  ?          12   57.190    11  0.34    14  0.44  molprobity  1.000  
  2    2  tt       -135.9   120.9  Favored    11   47.250     8  0.29    11  0.51  molprobity  1.000  
  3    3  OUTLIER  -114.5   140.0  Favored    13   49.810    11  0.29    14  0.56  molprobity  1.000  
  4    4  m-70     -108.4   127.7  Favored     7   36.110    11  0.13    15  0.21  molprobity  1.000  
  5    5  m        -138.5   153.5  Favored     9   34.530     7  0.43    10  0.73  molprobity  1.000  
  6    6  tm0?      -79.0   139.3  Favored     8   38.060     9  0.35    12  0.56  molprobity  1.000  
  7    7  ?         169.5  -168.2  Favored     3   40.340     4  0.34     5  0.59  molprobity  1.000  
  8    8  t0       -119.6   118.8  Favored     4   37.290     8  0.48    11  1.15  molprobity  1.000  
  9    9  tt        -64.0   -23.4  Favored    11   34.620     8  0.46    11  0.30  molprobity  1.000  
 10   10  p         -74.8    -0.5  Favored     7   33.910     7  0.37    10  0.81  molprobity  1.000  
 11   11  mm-40    -113.7     0.7  Favored     6   46.750     9  0.26    12  0.47  molprobity  1.000  
 12   12  t80       -57.5   135.1  Favored     9   32.840    12  0.44    16  0.35  molprobity  1.000  
 13   13  mt-30    -115.3    52.5  Allowed     8   48.550     9  0.33    12  0.32  molprobity  1.000  
 14   14  ?        -117.9  -155.1  Favored     3   42.280     4  0.28     5  0.34  molprobity  1.000  
 15   15  m-20      -73.2   -42.1  Favored     4   40.670     8  0.53    11  0.57  molprobity  1.000  
 16   16  ?        -152.4   158.3  Favored     5   32.370     5  0.27     7  0.56  molprobity  1.000  
 17   17  OUTLIER  -115.1   146.8  Favored    11   33.210     8  0.36    11  0.44  molprobity  1.000  
 18   18  t         -89.2   129.1  Favored     9   28.490     7  0.55    10  0.76  molprobity  1.000  
 19   19  t30      -118.6   117.5  Favored     6   31.900     8  0.41    11  0.52  molprobity  1.000  
 20   20  ?         -61.5   140.7  Favored     5   33.250     5  0.24     7  0.30  molprobity  1.000  
 21   21  ?        -152.8   152.8  Favored     5   31.180     5  0.44     7  0.79  molprobity  1.000  
 22   22  p30       -76.5   158.5  Favored     5   29.530     8  0.45    11  0.51  molprobity  1.000  
 23   23  p-10      -70.9    -8.9  Favored     6   34.170     8  0.41    11  0.55  molprobity  1.000  
 24   24  m-85      -86.8     2.0  Favored     9   37.760    13  0.54    18  0.32  molprobity  1.000  
 25   25  mt         47.6    37.4  Favored    11   34.290     8  0.28    11  0.52  molprobity  1.000  
 26   26  mmtt      -98.0   100.0  Favored    13   39.390     9  0.37    11  0.44  molprobity  1.000  
 27   27  OUTLIER   -81.9   156.6  Favored    11   38.150     8  0.35    11  0.66  molprobity  1.000  
 28   28  ?         155.1   -40.5  Allowed     3   38.670     4  0.46     5  0.42  molprobity  1.000  
 29   29  ?         -75.1   137.3  Favored     5   36.040     5  0.39     7  0.38  molprobity  1.000  
 30   30  ?          72.2  -133.7  Favored     3   34.810     4  0.42     5  0.69  molprobity  1.000  
 31   31  t         -71.3   -21.7  Favored     9   33.830     7  0.84    10  0.80  molprobity  1.000  
 32   32  ?         -53.8   -32.5  Favored     5   37.420     5  0.28     7  0.30  molprobity  1.000  
 33   33  ?         -59.5   -45.1  Favored     3   32.580     4  0.32     5  0.62  molprobity  1.000  
 34   34  ?         -69.5   -39.0  Favored     5   35.550     5  0.29     7  0.47  molprobity  1.000  
 35   35  mt        -58.7   -42.5  Favored    11   32.230     8  0.35    11  0.48  molprobity  1.000  
 36   36  mt        -68.5   -38.5  Favored    11   39.870     8  0.31    11  0.49  molprobity  1.000  
 37   37  ttp85     -64.0   -52.2  Favored    13   55.120    11  0.36    14  0.36  molprobity  1.000  
 38   38  mtpt      -89.1   -20.7  Favored    13   44.400     9  0.26    11  0.48  molprobity  1.000  
 39   39  ?         -90.3   -29.8  Favored     3   35.250     4  0.27     5  0.56  molprobity  1.000  
 40   40  ?          90.5   169.9  Favored     3   36.660     4  0.35     6  0.66  molprobity  1.000  
 41   41  Cg_exo    -54.7   -25.6  Favored     7   41.280     8  0.31    11  0.70  molprobity  1.000  
 42   42  p         -68.3   -13.8  Favored     5   41.360     6  0.48     8  0.57  molprobity  1.000  
 43   43  mt        -77.1   -44.4  Favored    11   34.110     8  0.29    11  0.34  molprobity  1.000  
 44   44  tp60      -70.8   -39.4  Favored     8   42.910     9  0.29    12  0.35  molprobity  1.000  
 45   45  mt-10     -57.5   -43.4  Favored     6   55.510     9  0.26    12  0.47  molprobity  1.000  
 46   46  tt0       -67.6   -36.5  Favored     6   46.820     9  0.30    12  0.54  molprobity  1.000  
 47   47  m         -60.8   -44.5  Favored     5   39.710     6  0.73     8  0.37  molprobity  1.000  
 48   48  m-20      -54.2   -35.4  Favored     4   46.020     8  0.14    11  0.83  molprobity  1.000  
 49   49  mtt-85    -96.4    16.1  Favored    13   67.020    11  0.21    14  0.57  molprobity  1.000  
 50   50  mt       -108.3   -36.9  Favored    11   45.680     8  0.40    11  0.99  molprobity  1.000  
 51   51  ?          88.3  -162.6  Favored     3   49.050     4  0.50     5  0.95  molprobity  1.000  
 52   52  pttt      -92.6   149.3  Favored    13   45.220     9  0.51    11  0.79  molprobity  1.000  
 53   53  pt       -120.7  -175.8  Allowed    11   36.960     8  0.28    11  0.42  molprobity  1.000  
 54   54  mtt180    -94.0   146.2  Favored    13   54.630    11  0.23    14  0.51  molprobity  1.000  
 55   55  t         -56.0   127.7  Favored     9   34.030     7  0.31    10  0.47  molprobity  1.000  
 56   56  ?         103.5   -14.2  Favored     3   32.380     4  0.35     5  0.15  molprobity  1.000  
 57   57  mt-10     -92.3   164.9  Favored     6   33.850     9  0.38    12  0.47  molprobity  1.000  
 58   58  ?        -121.3   162.1  Favored     5   33.090     5  0.39     7  0.47  molprobity  1.000  
 59   59  ?        -145.9   146.3  Favored     5   35.100     5  0.44     7  0.41  molprobity  1.000  
 60   60  t        -112.8   134.5  Favored     9   37.800     7  0.22    10  0.67  molprobity  1.000  
 61   61  p        -132.6   164.6  Favored     7   31.970     7  0.55    10  0.79  molprobity  1.000  
 62   62  ?         -65.8   173.2  Favored     3   36.170     4  0.47     5  0.71  molprobity  1.000  
 63   63  ?        -115.2    17.2  Favored     5   31.440     5  0.32     7  0.58  molprobity  1.000  
 64   64  ?          49.8  -123.8  Favored     3   35.860     4  0.24     5  0.20  molprobity  1.000  
 65   65  m-20      -86.4     0.9  Favored     6   40.480     8  0.26    11  0.60  molprobity  1.000  
 66   66  mt        -68.7   152.8  Favored    11   34.630     8  0.26    12  0.65  molprobity  1.000  
 67   67  Cg_endo   -79.8    14.3  Allowed     7   37.670     8  0.27    11  0.48  molprobity  1.000  
 68   68  m        -104.6   161.8  Favored     9   34.080     7  0.38    10  0.39  molprobity  1.000  
 69   69  mtp180    -75.4   -41.2  Favored    13   58.290    11  0.40    14  0.43  molprobity  1.000  
 70   70  m-85     -136.1   151.3  Favored     9   34.810    13  0.38    18  0.61  molprobity  1.000  
 71   71  t        -112.8   130.1  Favored     9   27.020     7  0.64    10  0.61  molprobity  1.000  
 72   72  mt       -105.4   109.3  Favored    11   27.730     8  0.33    11  0.58  molprobity  1.000  
 73   73  m-70      -86.2   116.7  Favored     7   28.970    11  0.22    15  0.32  molprobity  1.000  
 74   74  ?        -106.4   115.2  Favored     5   26.860     5  0.43     7  0.53  molprobity  1.000  
 75   75  ?         -83.5   102.2  Favored     5   32.180     5  0.26     7  0.41  molprobity  1.000  
 76   76  m         -96.3   -21.9  Favored     9   34.450     7  0.46    10  0.48  molprobity  1.000  
 77   77  OUTLIER  -151.8   178.9  Favored    11   35.740     8  0.53    11  2.38  molprobity  1.000  
 78   78  ?         144.4  -101.6  Allowed     3   36.180     4  0.32     5  0.78  molprobity  1.000  
 79   79  m-20      -58.7   -12.3  Favored     4   40.040     8  0.38    11  0.45  molprobity  1.000  
 80   80  pt-20    -149.0   159.0  Favored     6   54.800     9  0.37    13  0.58  molprobity  1.000  
 81   81  Cg_endo   -79.9   158.9  Favored     7   38.400     8  0.24    11  0.48  molprobity  1.000  
 82   82  ?         -64.8   139.4  Favored     5   34.740     5  0.51     7  0.56  molprobity  1.000  
 83   83  p        -147.1   173.0  Favored     5   37.780     6  0.32     8  0.39  molprobity  1.000  
 84   84  mt        -59.3   -31.6  Favored    11   42.130     8  0.30    11  0.55  molprobity  1.000  
 85   85  tt0       -74.9   -41.1  Favored     6   55.350     9  0.32    12  0.65  molprobity  1.000  
 86   86  p         -67.2   -36.0  Favored     7   37.380     7  0.40    10  0.86  molprobity  1.000  
 87   87  t         -60.7   -42.5  Favored     9   33.140     7  0.36    10  0.46  molprobity  1.000  
 88   88  ttm-85    -62.6   -48.9  Favored    13   42.540    11  0.35    14  0.46  molprobity  1.000  
 89   89  mttt      -64.7   -40.3  Favored    13   35.740     9  0.36    11  0.55  molprobity  1.000  
 90   90  ?         -71.9   -31.0  Favored     5   33.060     5  0.35     7  0.61  molprobity  1.000  
 91   91  m         -70.5   -53.0  Favored     7   34.360     7  0.30    10  0.51  molprobity  1.000  
 92   92  tttp      -55.5   -41.5  Favored    13   40.670     9  0.35    11  0.26  molprobity  1.000  
 93   93  m         -68.8   -37.2  Favored     5   32.430     6  0.48     8  0.70  molprobity  1.000  
 94   94  ?         -64.1   -43.1  Favored     5   30.440     5  0.33     7  0.70  molprobity  1.000  
 95   95  mt        -70.2   -35.9  Favored    11   31.960     8  0.36    11  0.34  molprobity  1.000  
 96   96  mt-10     -61.9   -36.5  Favored     6   50.090     9  0.26    12  0.34  molprobity  1.000  
 97   97  mmtt      -66.6   -47.0  Favored    13   38.650     9  0.47    11  0.32  molprobity  1.000  
 98   98  ?         -54.9   -44.2  Favored     5   35.340     5  0.28     7  0.29  molprobity  1.000  
 99   99  t         -63.3   -41.9  Favored     9   41.390     7  0.51    10  0.37  molprobity  1.000  
100  100  mt-10     -61.4   -35.2  Favored     6   53.050     9  0.31    12  0.45  molprobity  1.000  
101  101  mt        -81.0    -3.7  Favored    11   39.910     8  0.21    11  0.93  molprobity  1.000  
102  102  ?          64.5    55.0  Favored     3   52.610     4  0.44     5  0.45  molprobity  1.000  
103  103  mt       -105.0   163.3  Favored    11   41.400     8  0.40    11  0.33  molprobity  1.000  
104  104  ttmt     -119.3   -45.4  Favored    13   65.630     9  0.36    11  0.38  molprobity  1.000  
105  105  p        -107.4   124.5  Favored     7   39.660     7  0.15    10  0.67  molprobity  1.000  
106  106  t        -139.2   142.6  Favored     9   31.780     7  0.26    10  0.70  molprobity  1.000  
107  107  ?        -127.3   134.0  Favored     5   27.350     5  0.31     7  0.73  molprobity  1.000  
108  108  m-85     -109.7   152.9  Favored     9   33.930    12  0.41    16  0.66  molprobity  1.000  
109  109  p         -89.2  -173.7  Favored     7   32.180     7  0.24    10  0.87  molprobity  1.000  
110  110  p         -76.2    -3.0  Favored     5   40.010     6  0.41     8  0.56  molprobity  1.000  
111  111  m0         56.8    13.5  Allowed    10   32.860    16  0.36    23  0.34  molprobity  1.000  
112  112  ?         -53.6   -38.1  Favored     3   35.200     4  0.37     5  0.19  molprobity  1.000  
113  113  ?         -68.9    -8.6  Favored     5   35.390     5  0.49     7  0.42  molprobity  1.000  
114  114  m95      -115.5   -11.8  Favored    10   33.780    16  0.38    23  0.32  molprobity  1.000  
115  115  m        -125.3    31.0  Allowed     9   38.230     7  0.37    10  0.48  molprobity  1.000  
116  116  ?         -54.4   -30.2  Favored     3   40.610     4  0.27     5  0.69  molprobity  1.000  
117  117  ?         -84.9    -7.3  Favored     3   50.710     4  0.43     5  0.22  molprobity  1.000  
118  118  mt       -107.1   158.2  Favored    11   41.460     8  0.52    12  0.83  molprobity  1.000  
119  119  Cg_endo   -69.8   121.7  Favored     7   47.390     8  0.25    11  0.49  molprobity  1.000  
120  120  ?         -51.8   -47.4  Favored     5   44.780     5  0.34     7  0.68  molprobity  1.000  
121  121  mm-40     -68.2   -31.4  Favored     6   75.520     9  0.43    12  0.33  molprobity  1.000  
122  122  ?         -74.3   -37.0  Favored     5   44.140     5  0.33     7  0.53  molprobity  1.000  
123  123  t         -61.9   -49.1  Favored     9   40.260     7  0.30    10  0.56  molprobity  1.000  
124  124  m170      -59.3   -41.8  Favored     7   43.800    11  0.15    15  0.41  molprobity  1.000  
125  125  ttp180    -57.5   -50.4  Favored    13   62.700    11  0.40    14  0.41  molprobity  1.000  
126  126  m         -67.9   -41.3  Favored     9   42.880     7  0.40    10  0.55  molprobity  1.000  
127  127  mtp       -66.1   -37.6  Favored     9   35.130     8  0.27    10  0.44  molprobity  1.000  
128  128  ?         -61.2   -41.7  Favored     3   41.560     4  0.32     5  0.23  molprobity  1.000  
129  129  mt-10     -62.7   -42.9  Favored     6   53.220     9  0.26    12  0.33  molprobity  1.000  
130  130  mm-40     -68.8   -38.3  Favored     6   40.980     9  0.25    12  0.37  molprobity  1.000  
131  131  mt        -64.5   -41.9  Favored    11   35.240     8  0.34    11  0.51  molprobity  1.000  
132  132  tttt      -61.3   -35.5  Favored    13   51.760     9  0.31    11  0.39  molprobity  1.000  
133  133  mtmt      -78.0   -22.0  Favored    13   55.480     9  0.26    11  0.26  molprobity  1.000  
134  134  ?         -60.4   150.9  Favored     5   45.050     5  0.21     8  0.48  molprobity  1.000  
135  135  Cg_exo    -62.0   152.6  Favored     7   48.080     8  0.19    11  0.28  molprobity  1.000  
136  136  m-20      -73.9     2.1  Favored     4   66.810     8  0.24    11  0.60  molprobity  1.000  
137  137  p         -77.5   -10.3  Favored     7   50.140     7  0.31    10  0.69  molprobity  1.000  
138  138  mt       -101.3   134.2  Favored    11   42.760     8  0.29    11  1.10  molprobity  1.000  
139  139  mt-10    -114.1   113.5  Favored     6   58.860     9  0.59    12  0.67  molprobity  1.000  
140  140  t         -98.7   135.8  Favored     9   35.440     7  0.71    10  0.63  molprobity  1.000  
141  141  m        -117.2   127.4  Favored     7   36.550     7  0.31    10  0.67  molprobity  1.000  
142  142  ?         -94.7   125.8  Favored     3   31.580     4  0.39     5  0.88  molprobity  1.000  
143  143  t        -111.8   129.8  Favored     9   30.590     7  0.55    10  0.68  molprobity  1.000  
144  144  m-70     -129.1   153.4  Favored     7   37.870    11  0.22    15  0.28  molprobity  1.000  
145  145  ?         -62.7   -45.3  Favored     3   39.510     4  0.26     5  0.52  molprobity  1.000  
146  146  p        -117.7   153.2  Favored     7   39.450     7  0.33    10  0.79  molprobity  1.000  
147  147  tp10      -63.2   -40.5  Favored     6   45.610     9  0.55    12  0.36  molprobity  1.000  
148  148  ttmm      -54.5   -44.6  Favored    13   63.880     9  0.41    11  0.39  molprobity  1.000  
149  149  t         -66.7   -49.6  Favored     5   41.360     6  0.40     8  0.51  molprobity  1.000  
150  150  ?         -61.5   -37.5  Favored     5   41.620     5  0.24     7  0.51  molprobity  1.000  
151  151  tm-20     -69.8   -30.3  Favored     6   53.260     9  0.33    12  0.35  molprobity  1.000  
152  152  ?         -66.1   -42.4  Favored     5   53.290     5  0.23     7  0.32  molprobity  1.000  
153  153  m-85      -65.1   -39.7  Favored     9   45.010    13  0.26    18  0.33  molprobity  1.000  
154  154  mtm-85    -66.0   -44.5  Favored    13   46.070    11  0.28    14  0.59  molprobity  1.000  
155  155  ttm-85    -60.9   -40.5  Favored    13   83.910    11  0.29    14  0.49  molprobity  1.000  
156  156  ?         -67.1   -31.2  Favored     5   59.790     5  0.22     7  0.37  molprobity  1.000  
157  157  t         -74.3    -0.5  Favored     5   68.940     6  0.21     8  0.26  molprobity  1.000  
158  158  mt        -96.0     4.6  Favored    11   94.830     8  0.19    11  0.40  molprobity  1.000  
159  159  mt-10     -87.4    92.5  Favored     6  102.590     9  0.21    12  0.44  molprobity  1.000  
160  160  p-80          ?       ?  ?           7  105.600    10  0.09    12  0.24  molprobity  1.000  
161  161  ?             ?       ?  ?           ?   81.130     ?     ?     ?     ?  ?           0.500  
162  162  ?             ?       ?  ?           5   62.590    12  1.56    17  2.39  mogul       1.000  
163  163  ?             ?       ?  ?           ?   25.060     ?     ?     ?     ?  ?           1.000  
164  164  ?             ?       ?  ?           ?   29.030     ?     ?     ?     ?  ?           1.000  
165  165  ?             ?       ?  ?           ?   32.670     ?     ?     ?     ?  ?           1.000  
166  166  ?             ?       ?  ?           ?   33.240     ?     ?     ?     ?  ?           1.000  
167  167  ?             ?       ?  ?           ?   31.980     ?     ?     ?     ?  ?           1.000  
168  168  ?             ?       ?  ?           ?   35.860     ?     ?     ?     ?  ?           1.000  
169  169  ?             ?       ?  ?           ?   36.320     ?     ?     ?     ?  ?           1.000  
170  170  ?             ?       ?  ?           ?   38.070     ?     ?     ?     ?  ?           1.000  
171  171  ?             ?       ?  ?           ?   40.100     ?     ?     ?     ?  ?           1.000  
172  172  ?             ?       ?  ?           ?   38.700     ?     ?     ?     ?  ?           1.000  
173  173  ?             ?       ?  ?           ?   38.910     ?     ?     ?     ?  ?           1.000  
174  174  ?             ?       ?  ?           ?   39.260     ?     ?     ?     ?  ?           1.000  
175  175  ?             ?       ?  ?           ?   39.480     ?     ?     ?     ?  ?           1.000  
176  176  ?             ?       ?  ?           ?   41.530     ?     ?     ?     ?  ?           1.000  
177  177  ?             ?       ?  ?           ?   42.740     ?     ?     ?     ?  ?           1.000  
178  178  ?             ?       ?  ?           ?   45.360     ?     ?     ?     ?  ?           1.000  
179  179  ?             ?       ?  ?           ?   43.080     ?     ?     ?     ?  ?           1.000  
180  180  ?             ?       ?  ?           ?   40.770     ?     ?     ?     ?  ?           1.000  
181  181  ?             ?       ?  ?           ?   48.190     ?     ?     ?     ?  ?           1.000  
182  182  ?             ?       ?  ?           ?   45.710     ?     ?     ?     ?  ?           1.000  
183  183  ?             ?       ?  ?           ?   46.130     ?     ?     ?     ?  ?           1.000  
184  184  ?             ?       ?  ?           ?   42.470     ?     ?     ?     ?  ?           1.000  
185  185  ?             ?       ?  ?           ?   43.590     ?     ?     ?     ?  ?           1.000  
186  186  ?             ?       ?  ?           ?   44.560     ?     ?     ?     ?  ?           1.000  
187  187  ?             ?       ?  ?           ?   47.750     ?     ?     ?     ?  ?           1.000  
188  188  ?             ?       ?  ?           ?   45.070     ?     ?     ?     ?  ?           1.000  
189  189  ?             ?       ?  ?           ?   45.690     ?     ?     ?     ?  ?           1.000  
190  190  ?             ?       ?  ?           ?   50.010     ?     ?     ?     ?  ?           1.000  
191  191  ?             ?       ?  ?           ?   50.910     ?     ?     ?     ?  ?           1.000  
192  192  ?             ?       ?  ?           ?   50.200     ?     ?     ?     ?  ?           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    1  HD3   1  0.60  1.83  
 2    1  NH1   2  0.58  2.36  
 3    1  NH2   3  0.46  2.49  
 4    1  CD    4  0.43  2.48  
 5   18  HG21  5  0.46  2.51  
 6   23  OD1   6  0.43  2.18  
 7   27  HD21  7  0.40  2.61  
 8   31  HG21  8  0.51  1.92  
 9   47  SG    7  0.40  2.61  
10   78  HA3   6  0.43  2.18  
11  104  HB2   9  0.46  1.62  
12  104  HE3   9  0.46  1.62  
13  108  CZ    5  0.46  2.51  
14  109  HG21  8  0.51  1.92  
15  131  O     3  0.46  2.49  
16  132  HA    1  0.60  1.83  
17  132  HA    4  0.43  2.48  
18  135  O     2  0.58  2.36  
#
_pdbx_vrpt_instance_intra_angle_outliers.ordinal      1
_pdbx_vrpt_instance_intra_angle_outliers.instance_id  77
_pdbx_vrpt_instance_intra_angle_outliers.atom_1       CA
_pdbx_vrpt_instance_intra_angle_outliers.atom_2       CB
_pdbx_vrpt_instance_intra_angle_outliers.atom_3       CG
_pdbx_vrpt_instance_intra_angle_outliers.obs          130.597
_pdbx_vrpt_instance_intra_angle_outliers.mean         115.300
_pdbx_vrpt_instance_intra_angle_outliers.stdev        2.300
_pdbx_vrpt_instance_intra_angle_outliers.Z            6.65
#
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  162  C2  C3  1.56  1.53  300  0.01  2.10  0.00  
2  162  C3  C6  1.56  1.53   70  0.01  2.91  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  162  C3  C2  C1  123.66  113.81  173  2.42   4.06  3.14  
2  162  C4  C3  C2  101.27  109.16  140  2.61  -3.02  1.23  
3  162  O7  C3  C6  101.75  108.86   60  1.40  -5.07  4.18  
4  162  C4  C3  C6  115.31  110.11  103  2.15   2.42  1.63  
5  162  C3  C4  C5  121.66  113.81  173  2.42   3.24  1.14  
6  162  O5  C6  C3  118.62  122.25   70  1.42  -2.56  0.53  
7  162  O6  C6  C3  117.51  113.05   70  1.74   2.57  0.02  
#
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  162  O1  C1  C2  C3   176.00  113.94  654  46.04  0.21  1.68  
2  162  O2  C1  C2  C3    -5.36  113.09  654  46.20  0.51  1.99  
3  162  C2  C3  C4  C5   -88.27   72.13  286  23.69  6.29  0.70  
4  162  O7  C3  C4  C5    32.29   31.06  286  21.46  0.74  2.80  
5  162  C6  C3  C4  C5   147.83   76.92  286  25.07  8.65  0.35  
6  162  C2  C3  C6  O5   -44.99   67.74  119  23.17  0.71  2.52  
7  162  C2  C3  C6  O6   134.87   67.86  119  22.01  2.82  2.52  
8  162  C4  C3  C6  O5    71.77   43.95  119  16.82  2.15  2.52  
9  162  C4  C3  C6  O6  -108.36   44.20  119  15.81  1.37  3.36  
#
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  0.924  0.238   0.724  
  2    2   8  0.951  0.151  -0.249  
  3    3  11  0.907  0.159  -0.324  
  4    4  10  0.968  0.088  -1.024  
  5    5   7  0.971  0.132  -0.467  
  6    6   9  0.957  0.102  -1.007  
  7    7   4  0.980  0.105  -0.593  
  8    8   8  0.960  0.156  -0.094  
  9    9   8  0.977  0.081  -1.420  
 10   10   7  0.987  0.076  -1.234  
 11   11   9  0.907  0.177  -0.145  
 12   12  11  0.980  0.085  -1.226  
 13   13   9  0.927  0.176   0.000  
 14   14   4  0.977  0.086  -0.872  
 15   15   8  0.965  0.081  -1.151  
 16   16   5  0.965  0.128  -0.335  
 17   17   8  0.972  0.159  -0.115  
 18   18   7  0.979  0.226   1.107  
 19   19   8  0.985  0.220   0.881  
 20   20   5  0.991  0.202   0.864  
 21   21   5  0.990  0.163   0.232  
 22   22   8  0.977  0.113  -0.690  
 23   23   8  0.980  0.120  -0.587  
 24   24  12  0.934  0.137  -0.278  
 25   25   8  0.970  0.097  -1.157  
 26   26   9  0.950  0.136  -0.774  
 27   27   8  0.974  0.142  -0.423  
 28   28   4  0.960  0.125  -0.299  
 29   29   5  0.956  0.153   0.070  
 30   30   4  0.959  0.147   0.025  
 31   31   7  0.947  0.183   0.387  
 32   32   5  0.975  0.184   0.572  
 33   33   4  0.978  0.113  -0.475  
 34   34   5  0.975  0.070  -1.276  
 35   35   8  0.971  0.144  -0.366  
 36   36   8  0.981  0.107  -0.993  
 37   37  11  0.849  0.226   0.565  
 38   38   9  0.930  0.209   0.130  
 39   39   4  0.956  0.079  -0.975  
 40   40   4  0.973  0.097  -0.710  
 41   41   7  0.973  0.106  -0.656  
 42   42   6  0.974  0.092  -0.908  
 43   43   8  0.982  0.093  -1.219  
 44   44   9  0.963  0.096  -1.088  
 45   45   9  0.898  0.233   0.550  
 46   46   9  0.968  0.089  -1.239  
 47   47   6  0.985  0.066  -1.313  
 48   48   8  0.924  0.121  -0.587  
 49   49  11  0.883  0.238   0.724  
 50   50   8  0.978  0.105  -1.018  
 51   51   4  0.971  0.142  -0.049  
 52   52   9  0.934  0.160  -0.477  
 53   53   8  0.964  0.103  -1.052  
 54   54  11  0.926  0.199   0.207  
 55   55   7  0.965  0.105  -0.920  
 56   56   4  0.992  0.055  -1.328  
 57   57   9  0.950  0.104  -1.052  
 58   58   5  0.977  0.132  -0.271  
 59   59   5  0.978  0.109  -0.643  
 60   60   7  0.970  0.135  -0.417  
 61   61   7  0.976  0.124  -0.455  
 62   62   4  0.968  0.113  -0.475  
 63   63   5  0.976  0.104  -0.724  
 64   64   4  0.973  0.081  -0.946  
 65   65   8  0.971  0.089  -1.043  
 66   66   8  0.981  0.095  -1.189  
 67   67   7  0.977  0.081  -1.047  
 68   68   7  0.981  0.082  -1.305  
 69   69  11  0.918  0.210   0.353  
 70   70  12  0.958  0.147  -0.102  
 71   71   7  0.981  0.183   0.387  
 72   72   8  0.983  0.185   0.319  
 73   73  10  0.983  0.154  -0.032  
 74   74   5  0.989  0.155   0.102  
 75   75   5  0.981  0.120  -0.465  
 76   76   7  0.980  0.135  -0.417  
 77   77   8  0.969  0.120  -0.781  
 78   78   4  0.958  0.098  -0.696  
 79   79   8  0.967  0.119  -0.615  
 80   80   9  0.959  0.133  -0.692  
 81   81   7  0.985  0.092  -0.875  
 82   82   5  0.959  0.100  -0.789  
 83   83   6  0.975  0.099  -0.800  
 84   84   8  0.975  0.098  -1.140  
 85   85   9  0.930  0.156  -0.406  
 86   86   7  0.985  0.110  -0.682  
 87   87   7  0.981  0.164   0.069  
 88   88  11  0.924  0.151  -0.430  
 89   89   9  0.969  0.136  -0.774  
 90   90   5  0.987  0.163   0.232  
 91   91   7  0.975  0.137  -0.244  
 92   92   9  0.887  0.186  -0.155  
 93   93   6  0.962  0.075  -1.172  
 94   94   5  0.982  0.111  -0.611  
 95   95   8  0.976  0.094  -1.206  
 96   96   9  0.917  0.160  -0.357  
 97   97   9  0.962  0.104  -1.171  
 98   98   5  0.981  0.079  -1.130  
 99   99   7  0.976  0.106  -0.903  
100  100   9  0.963  0.118  -0.878  
101  101   8  0.973  0.079  -1.450  
102  102   4  0.975  0.097  -0.710  
103  103   8  0.960  0.106  -1.010  
104  104   9  0.922  0.212   0.167  
105  105   7  0.983  0.091  -0.990  
106  106   7  0.980  0.114  -0.769  
107  107   5  0.979  0.150   0.021  
108  108  11  0.972  0.116  -0.707  
109  109   7  0.959  0.111  -0.666  
110  110   6  0.959  0.085  -1.017  
111  111  14  0.975  0.118  -0.569  
112  112   4  0.967  0.089  -0.828  
113  113   5  0.962  0.102  -0.757  
114  114  14  0.974  0.119  -0.551  
115  115   7  0.967  0.096  -1.070  
116  116   4  0.924  0.100  -0.666  
117  117   4  0.965  0.098  -0.696  
118  118   8  0.971  0.101  -1.091  
119  119   7  0.960  0.110  -0.594  
120  120   5  0.973  0.096  -0.854  
121  121   9  0.853  0.339   1.867  
122  122   5  0.960  0.086  -1.016  
123  123   7  0.989  0.079  -1.355  
124  124  10  0.956  0.122  -0.513  
125  125  11  0.911  0.189   0.074  
126  126   7  0.973  0.140  -0.333  
127  127   8  0.978  0.111  -0.696  
128  128   4  0.944  0.097  -0.710  
129  129   9  0.925  0.152  -0.456  
130  130   9  0.975  0.082  -1.325  
131  131   8  0.979  0.109  -0.952  
132  132   9  0.890  0.296   1.208  
133  133   9  0.956  0.218   0.242  
134  134   5  0.973  0.135  -0.222  
135  135   7  0.971  0.183   0.547  
136  136   8  0.937  0.248   1.201  
137  137   7  0.960  0.137  -0.244  
138  138   8  0.976  0.085  -1.352  
139  139   9  0.914  0.221   0.401  
140  140   7  0.972  0.128  -0.534  
141  141   7  0.979  0.091  -0.990  
142  142   4  0.983  0.106  -0.578  
143  143   7  0.983  0.107  -0.886  
144  144  10  0.974  0.089  -1.009  
145  145   4  0.972  0.137  -0.122  
146  146   7  0.949  0.136  -0.260  
147  147   9  0.976  0.094  -1.176  
148  148   9  0.906  0.260   0.762  
149  149   6  0.971  0.060  -1.405  
150  150   5  0.980  0.085  -1.032  
151  151   9  0.964  0.128  -0.754  
152  152   5  0.953  0.113  -0.579  
153  153  12  0.947  0.114  -0.682  
154  154  11  0.961  0.095  -1.172  
155  155  11  0.892  0.277   1.241  
156  156   5  0.960  0.180   0.507  
157  157   6  0.947  0.121  -0.458  
158  158   8  0.886  0.403   3.835  
159  159   9  0.692  0.297   1.345  
160  160  10  0.696  0.398   3.638  
161  161   1  0.979  0.055       ?  
162  162  13  0.860  0.204       ?  
163  163   1  0.979  0.418       ?  
164  164   1  0.929  0.223       ?  
165  165   1  0.943  0.377       ?  
166  166   1  0.987  0.177       ?  
167  167   1  0.954  0.214       ?  
168  168   1  0.980  0.427       ?  
169  169   1  0.948  0.202       ?  
170  170   1  0.933  0.425       ?  
171  171   1  0.907  0.217       ?  
172  172   1  0.803  0.212       ?  
173  173   1  0.901  0.418       ?  
174  174   1  0.875  0.272       ?  
175  175   1  0.781  0.246       ?  
176  176   1  0.922  0.125       ?  
177  177   1  0.932  0.115       ?  
178  178   1  0.969  0.277       ?  
179  179   1  0.851  0.364       ?  
180  180   1  0.762  0.322       ?  
181  181   1  0.873  0.116       ?  
182  182   1  0.747  0.266       ?  
183  183   1  0.894  0.201       ?  
184  184   1  0.929  0.224       ?  
185  185   1  0.887  0.229       ?  
186  186   1  0.979  0.112       ?  
187  187   1  0.800  0.208       ?  
188  188   1  0.934  0.138       ?  
189  189   1  0.512  0.460       ?  
190  190   1  0.867  0.134       ?  
191  191   1  0.657  0.281       ?  
192  192   1  0.852  0.281       ?  
#
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        "1.8.5 (274361), CSD as541be (2020)"                                  Y  
3  eds          2.35.1                                                                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  
##
