data_2P3H

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  2P3H
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    2P3H
_pdbx_vrpt_summary.PDB_deposition_date         2007-03-08
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2024-02-21
_pdbx_vrpt_summary.report_creation_date        2024-02-11:03:59
_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      "Uncharacterized CBS domain-containing protein"  
2  non-polymer  "BROMIDE ION"  
3  non-polymer  1,2-ETHANEDIOL  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  2  
D  2  
E  2  
F  2  
G  2  
H  2  
I  2  
J  2  
K  3  
L  3  
M  3  
N  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.8  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
4  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   38.05  141614     ?     ?  
2  2  1   26.48    6793  1.80  1.80  
3  1  2  100.00  138981     ?     ?  
4  2  2  100.00    6697  1.80  1.80  
5  1  3   50.02  138945     ?     ?  
6  2  3   37.26    6696  1.80  1.80  
7  1  4   68.17  130704     ?     ?  
8  2  4   54.90    5950  1.80  1.80  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A   39.70  
4  6  3  A  1  1  A   25.39  
#
_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      0.73
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.62
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   864
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1181
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       2.27
_pdbx_vrpt_summary_geometry.clashscore                     7.64
_pdbx_vrpt_summary_geometry.num_H_reduce                   840
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 864
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.62
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1181
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.73
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 10.000
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            42.181
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         25.020
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.62(1.76A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        13420
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.248
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.345
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.491
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.324
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.943
_pdbx_vrpt_summary_diffraction.twin_fraction             -k,-h,-l:0.041
_pdbx_vrpt_summary_diffraction.DCC_R                     0.19
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.22
_pdbx_vrpt_summary_diffraction.EDS_R                     0.24
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.75
_pdbx_vrpt_summary_diffraction.EDS_res_low               25.61
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[27.694,33.734,18.400,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.576
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 11.86% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             PARTIAL
_pdbx_vrpt_summary_diffraction.acentric_outliers         1
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         97.27
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      675
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.03
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.80
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        25.61
_pdbx_vrpt_summary_diffraction.PDB_R                     0.20
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.23
#
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_symm_clashes
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
  1  1  1  A    4  GLU  A    5  .  ?        1     ?     ?  
  2  1  1  A    5  ASP  A    6  A  ?        1     ?     ?  
  3  1  1  A    5  ASP  A    6  B  ?        1     ?     ?  
  4  1  1  A    6  ILE  A    7  .  ?        ?     ?     ?  
  5  1  1  A    7  THR  A    8  .  ?        ?     ?     ?  
  6  1  1  A    8  GLU  A    9  .  ?        ?     ?     ?  
  7  1  1  A    9  THR  A   10  .  ?        ?     ?     ?  
  8  1  1  A   10  SER  A   11  .  ?        ?     ?     ?  
  9  1  1  A   11  PRO  A   12  .  ?        ?     ?     ?  
 10  1  1  A   12  ASP  A   13  .  ?        ?     ?     ?  
 11  1  1  A   13  LYS  A   14  .  ?        ?     ?     ?  
 12  1  1  A   14  TRP  A   15  .  ?        ?     ?     ?  
 13  1  1  A   15  LEU  A   16  .  ?        ?     ?     ?  
 14  1  1  A   16  ILE  A   17  .  ?        ?     ?     ?  
 15  1  1  A   17  ASP  A   18  .  ?        ?     ?     ?  
 16  1  1  A   18  GLY  A   19  .  ?        ?     ?     ?  
 17  1  1  A   19  ASP  A   20  .  ?        ?     ?     ?  
 18  1  1  A   20  THR  A   21  .  ?        ?     ?     ?  
 19  1  1  A   21  PRO  A   22  .  ?        ?     ?     ?  
 20  1  1  A   22  LEU  A   23  .  ?        ?     ?     ?  
 21  1  1  A   23  ASP  A   24  .  ?        ?     ?     ?  
 22  1  1  A   24  GLU  A   25  A  ?        ?     ?     ?  
 23  1  1  A   24  GLU  A   25  B  ?        2     ?     ?  
 24  1  1  A   25  VAL  A   26  .  ?        ?     ?     ?  
 25  1  1  A   26  GLU  A   27  .  ?        ?     ?     ?  
 26  1  1  A   27  ARG  A   28  .  ?        ?     ?     ?  
 27  1  1  A   28  ALA  A   29  .  ?        ?     ?     ?  
 28  1  1  A   29  ILE  A   30  .  ?        ?     ?     ?  
 29  1  1  A   30  GLY  A   31  .  ?        ?     ?     ?  
 30  1  1  A   31  TYR  A   32  A  ?        ?     ?     ?  
 31  1  1  A   31  TYR  A   32  B  ?        ?     ?     ?  
 32  1  1  A   32  GLU  A   33  .  ?        ?     ?     ?  
 33  1  1  A   33  LEU  A   34  .  ?        ?     ?     ?  
 34  1  1  A   34  PRO  A   35  .  ?        ?     ?     ?  
 35  1  1  A   35  GLU  A   36  .  ?        ?     ?     ?  
 36  1  1  A   36  GLY  A   37  .  ?        ?     ?     ?  
 37  1  1  A   37  ASP  A   38  .  ?        ?     ?     ?  
 38  1  1  A   38  TYR  A   39  .  ?        ?     ?     ?  
 39  1  1  A   39  GLU  A   40  A  ?        ?     ?     ?  
 40  1  1  A   39  GLU  A   40  B  ?        ?     ?     ?  
 41  1  1  A   40  THR  A   41  .  ?        ?     ?     ?  
 42  1  1  A   41  ILE  A   42  .  ?        ?     ?     ?  
 43  1  1  A   42  SER  A   43  .  ?        ?     ?     ?  
 44  1  1  A   43  GLY  A   44  .  ?        ?     ?     ?  
 45  1  1  A   44  LEU  A   45  A  ?        ?     ?     ?  
 46  1  1  A   44  LEU  A   45  B  ?        4     ?     ?  
 47  1  1  A   45  LEU  A   46  .  ?        1     ?     ?  
 48  1  1  A   46  PHE  A   47  .  ?        ?     ?     ?  
 49  1  1  A   47  ASP  A   48  .  ?        ?     ?     ?  
 50  1  1  A   48  HIS  A   49  .  ?        ?     ?     ?  
 51  1  1  A   49  ALA  A   50  .  ?        ?     ?     ?  
 52  1  1  A   50  ASN  A   51  .  ?        ?     ?     ?  
 53  1  1  A   51  ALA  A   52  .  ?        ?     ?     ?  
 54  1  1  A   52  LEU  A   53  .  ?        ?     ?     ?  
 55  1  1  A   53  LEU  A   54  .  ?        ?     ?     ?  
 56  1  1  A   54  LYS  A   55  .  ?        ?     ?     ?  
 57  1  1  A   55  THR  A   56  .  ?        ?     ?     ?  
 58  1  1  A   56  GLY  A   57  .  ?        ?     ?     ?  
 59  1  1  A   57  ASP  A   58  .  ?        ?     ?     ?  
 60  1  1  A   58  VAL  A   59  .  ?        ?     ?     ?  
 61  1  1  A   59  ILE  A   60  .  ?        ?     ?     ?  
 62  1  1  A   60  GLU  A   61  .  ?        ?     ?     ?  
 63  1  1  A   61  ILE  A   62  .  ?        3     ?     ?  
 64  1  1  A   62  PRO  A   63  .  ?        ?     ?     ?  
 65  1  1  A   63  LEU  A   64  .  ?        ?     ?     ?  
 66  1  1  A   64  ASP  A   65  .  ?        ?     ?     ?  
 67  1  1  A   65  PHE  A   66  .  ?        ?     ?     ?  
 68  1  1  A   66  GLU  A   67  .  ?        ?     1     ?  
 69  1  1  A   67  PRO  A   68  .  ?        1     ?     ?  
 70  1  1  A   68  GLU  A   69  A  ?        ?     ?     ?  
 71  1  1  A   68  GLU  A   69  B  ?        ?     ?     ?  
 72  1  1  A   69  ASP  A   70  .  ?        ?     ?     ?  
 73  1  1  A   70  TYR  A   71  .  ?        ?     ?     ?  
 74  1  1  A   71  LEU  A   72  .  ?        ?     ?     ?  
 75  1  1  A   72  ASN  A   73  .  ?        ?     ?     ?  
 76  1  1  A   73  ASN  A   74  .  ?        ?     ?     ?  
 77  1  1  A   74  THR  A   75  A  ?        ?     ?     ?  
 78  1  1  A   74  THR  A   75  B  ?        ?     ?     ?  
 79  1  1  A   75  SER  A   76  .  ?        ?     ?     ?  
 80  1  1  A   76  PRO  A   77  .  ?        ?     ?     ?  
 81  1  1  A   77  THR  A   78  .  ?        ?     ?     ?  
 82  1  1  A   78  GLN  A   79  .  ?        1     ?     ?  
 83  1  1  A   79  ARG  A   80  A  ?        1     ?     ?  
 84  1  1  A   79  ARG  A   80  B  ?        ?     ?     ?  
 85  1  1  A   80  ILE  A   81  .  ?        ?     ?     ?  
 86  1  1  A   81  LEU  A   82  .  ?        ?     ?     ?  
 87  1  1  A   82  ARG  A   83  .  ?        ?     ?     ?  
 88  1  1  A   83  ILE  A   84  .  ?        1     ?     ?  
 89  1  1  A   84  THR  A   85  .  ?        ?     ?     ?  
 90  1  1  A   85  VAL  A   86  .  ?        ?     ?     ?  
 91  1  1  A   86  LEU  A   87  .  ?        ?     ?     ?  
 92  1  1  A   87  GLU  A   88  .  ?        ?     ?     ?  
 93  1  1  A   88  VAL  A   89  .  ?        ?     ?     ?  
 94  1  1  A   89  GLU  A   90  .  ?        ?     ?     ?  
 95  1  1  A   90  ARG  A   91  .  ?        ?     ?     ?  
 96  1  1  A   91  ASN  A   92  .  ?        ?     ?     ?  
 97  1  1  A   92  VAL  A   93  .  ?        ?     ?     ?  
 98  1  1  A   93  PRO  A   94  .  ?        ?     ?     ?  
 99  1  1  A   94  VAL  A   95  .  ?        ?     ?     ?  
100  1  1  A   95  LYS  A   96  .  ?        ?     ?     ?  
101  1  1  A   96  LEU  A   97  .  ?        ?     ?     ?  
102  1  1  A   97  ALA  A   98  .  ?        ?     ?     ?  
103  1  1  A   98  LEU  A   99  .  ?        ?     ?     ?  
104  1  1  A   99  ALA  A  100  .  ?        ?     ?     ?  
105  1  1  A  100  LEU  A  101  .  ?        ?     ?     ?  
106  1  1  A  101  LEU  A  102  .  ?        1     ?     ?  
107  1  2  B    .  BR   A  201  .  ?        ?     ?     ?  
108  1  2  C    .  BR   A  202  .  ?        ?     ?     ?  
109  1  2  D    .  BR   A  203  .  ?        2     ?     ?  
110  1  2  E    .  BR   A  204  .  ?        ?     ?     ?  
111  1  2  F    .  BR   A  205  .  ?        ?     ?     ?  
112  1  2  G    .  BR   A  206  .  ?        ?     ?     ?  
113  1  2  H    .  BR   A  207  .  ?        ?     ?     ?  
114  1  2  I    .  BR   A  208  .  ?        ?     ?     ?  
115  1  2  J    .  BR   A  209  .  ?        ?     ?     ?  
116  1  3  K    .  EDO  A  301  .  ?        ?     ?     ?  
117  1  3  L    .  EDO  A  302  .  ?        ?     ?     ?  
118  1  3  M    .  EDO  A  303  .  ?        ?     ?     1  
119  1  4  N    .  HOH  A  304  .  ?        ?     ?     ?  
120  1  4  N    .  HOH  A  305  .  ?        ?     ?     ?  
121  1  4  N    .  HOH  A  306  .  ?        ?     ?     ?  
122  1  4  N    .  HOH  A  307  .  ?        ?     ?     ?  
123  1  4  N    .  HOH  A  308  .  ?        ?     ?     ?  
124  1  4  N    .  HOH  A  309  .  ?        ?     ?     ?  
125  1  4  N    .  HOH  A  310  .  ?        ?     ?     ?  
126  1  4  N    .  HOH  A  311  .  ?        ?     ?     ?  
127  1  4  N    .  HOH  A  312  .  ?        ?     ?     ?  
128  1  4  N    .  HOH  A  313  .  ?        ?     ?     ?  
129  1  4  N    .  HOH  A  314  .  ?        ?     ?     ?  
130  1  4  N    .  HOH  A  315  .  ?        ?     ?     ?  
131  1  4  N    .  HOH  A  316  .  ?        ?     ?     ?  
132  1  4  N    .  HOH  A  317  .  ?        ?     ?     ?  
133  1  4  N    .  HOH  A  318  .  ?        ?     ?     ?  
134  1  4  N    .  HOH  A  319  .  ?        ?     ?     ?  
135  1  4  N    .  HOH  A  320  .  ?        ?     ?     ?  
136  1  4  N    .  HOH  A  321  .  ?        ?     ?     ?  
137  1  4  N    .  HOH  A  322  .  ?        ?     ?     ?  
138  1  4  N    .  HOH  A  323  .  ?        ?     ?     ?  
139  1  4  N    .  HOH  A  324  .  ?        ?     ?     ?  
140  1  4  N    .  HOH  A  325  .  ?        ?     ?     ?  
141  1  4  N    .  HOH  A  326  .  ?        ?     ?     ?  
142  1  4  N    .  HOH  A  327  .  ?        ?     ?     ?  
143  1  4  N    .  HOH  A  328  .  ?        ?     ?     ?  
144  1  4  N    .  HOH  A  329  .  ?        ?     ?     ?  
145  1  4  N    .  HOH  A  330  .  ?        ?     ?     ?  
146  1  4  N    .  HOH  A  331  .  ?        ?     ?     ?  
147  1  4  N    .  HOH  A  332  .  ?        ?     ?     ?  
148  1  4  N    .  HOH  A  333  .  ?        ?     ?     ?  
149  1  4  N    .  HOH  A  334  .  ?        ?     ?     ?  
150  1  4  N    .  HOH  A  335  .  ?        ?     ?     ?  
151  1  4  N    .  HOH  A  336  .  ?        ?     ?     ?  
152  1  4  N    .  HOH  A  337  .  ?        ?     ?     ?  
153  1  4  N    .  HOH  A  338  .  ?        ?     ?     ?  
154  1  4  N    .  HOH  A  339  .  ?        ?     ?     ?  
155  1  4  N    .  HOH  A  340  .  ?        ?     ?     ?  
156  1  4  N    .  HOH  A  341  .  ?        ?     ?     ?  
157  1  4  N    .  HOH  A  342  .  ?        ?     ?     ?  
158  1  4  N    .  HOH  A  343  .  ?        ?     ?     ?  
159  1  4  N    .  HOH  A  344  .  ?        ?     ?     ?  
160  1  4  N    .  HOH  A  345  .  ?        ?     ?     ?  
161  1  4  N    .  HOH  A  346  .  ?        ?     ?     ?  
162  1  4  N    .  HOH  A  347  .  ?        ?     ?     ?  
163  1  4  N    .  HOH  A  348  .  ?        ?     ?     ?  
164  1  4  N    .  HOH  A  349  .  ?        ?     ?     ?  
165  1  4  N    .  HOH  A  350  .  ?        ?     ?     ?  
166  1  4  N    .  HOH  A  351  .  ?        ?     ?     ?  
167  1  4  N    .  HOH  A  352  .  ?        ?     ?     ?  
168  1  4  N    .  HOH  A  353  .  ?        ?     ?     ?  
169  1  4  N    .  HOH  A  354  .  ?        ?     ?     ?  
170  1  4  N    .  HOH  A  355  .  ?        ?     ?     ?  
171  1  4  N    .  HOH  A  356  .  ?        ?     ?     ?  
172  1  4  N    .  HOH  A  357  .  ?        ?     ?     ?  
173  1  4  N    .  HOH  A  358  .  ?        ?     ?     ?  
174  1  4  N    .  HOH  A  359  .  ?        ?     ?     ?  
175  1  4  N    .  HOH  A  360  .  ?        ?     ?     ?  
176  1  4  N    .  HOH  A  361  .  ?        ?     ?     ?  
177  1  4  N    .  HOH  A  362  .  ?        ?     ?     ?  
178  1  4  N    .  HOH  A  363  .  ?        ?     ?     ?  
179  1  4  N    .  HOH  A  364  .  ?        ?     ?     ?  
180  1  4  N    .  HOH  A  365  .  ?        ?     ?     ?  
181  1  4  N    .  HOH  A  366  .  ?        ?     ?     ?  
182  1  4  N    .  HOH  A  367  .  ?        ?     ?     ?  
183  1  4  N    .  HOH  A  368  .  ?        ?     ?     ?  
184  1  4  N    .  HOH  A  369  .  ?        ?     ?     ?  
185  1  4  N    .  HOH  A  370  .  ?        ?     ?     ?  
186  1  4  N    .  HOH  A  371  .  ?        ?     ?     ?  
187  1  4  N    .  HOH  A  372  .  ?        ?     ?     ?  
188  1  4  N    .  HOH  A  373  .  ?        ?     ?     ?  
189  1  4  N    .  HOH  A  374  .  ?        ?     ?     ?  
190  1  4  N    .  HOH  A  375  .  ?        ?     ?     ?  
191  1  4  N    .  HOH  A  376  .  ?        ?     ?     ?  
192  1  4  N    .  HOH  A  377  .  ?        ?     ?     ?  
193  1  4  N    .  HOH  A  378  .  ?        ?     ?     ?  
194  1  4  N    .  HOH  A  379  .  ?        ?     ?     ?  
195  1  4  N    .  HOH  A  380  .  ?        ?     ?     ?  
196  1  4  N    .  HOH  A  381  .  ?        ?     ?     ?  
197  1  4  N    .  HOH  A  382  .  ?        ?     ?     ?  
198  1  4  N    .  HOH  A  383  .  ?        ?     ?     ?  
199  1  4  N    .  HOH  A  384  .  ?        ?     ?     ?  
200  1  4  N    .  HOH  A  385  .  ?        ?     ?     ?  
201  1  4  N    .  HOH  A  386  .  ?        ?     ?     ?  
202  1  4  N    .  HOH  A  387  .  ?        ?     ?     ?  
203  1  4  N    .  HOH  A  388  .  ?        ?     ?     ?  
204  1  4  N    .  HOH  A  389  .  ?        ?     ?     ?  
205  1  4  N    .  HOH  A  390  .  ?        ?     ?     ?  
206  1  4  N    .  HOH  A  391  .  ?        ?     ?     ?  
207  1  4  N    .  HOH  A  392  .  ?        ?     ?     ?  
208  1  4  N    .  HOH  A  393  .  ?        ?     ?     ?  
209  1  4  N    .  HOH  A  394  .  ?        ?     ?     ?  
210  1  4  N    .  HOH  A  395  .  ?        ?     ?     ?  
211  1  4  N    .  HOH  A  396  .  ?        ?     ?     ?  
212  1  4  N    .  HOH  A  397  .  ?        ?     ?     ?  
213  1  4  N    .  HOH  A  398  .  ?        ?     ?     ?  
214  1  4  N    .  HOH  A  399  .  ?        ?     ?     ?  
215  1  4  N    .  HOH  A  400  .  ?        ?     ?     ?  
216  1  4  N    .  HOH  A  401  .  ?        ?     ?     ?  
217  1  4  N    .  HOH  A  402  .  ?        ?     ?     ?  
218  1  4  N    .  HOH  A  403  .  ?        ?     ?     ?  
219  1  4  N    .  HOH  A  404  .  ?        ?     ?     ?  
220  1  4  N    .  HOH  A  405  .  ?        ?     ?     ?  
221  1  4  N    .  HOH  A  406  .  ?        ?     ?     ?  
222  1  4  N    .  HOH  A  407  .  ?        ?     ?     ?  
223  1  4  N    .  HOH  A  408  .  ?        ?     ?     ?  
224  1  4  N    .  HOH  A  409  .  ?        ?     ?     ?  
225  1  4  N    .  HOH  A  410  .  ?        ?     ?     ?  
226  1  4  N    .  HOH  A  411  .  ?        ?     ?     ?  
227  1  4  N    .  HOH  A  412  .  ?        ?     ?     ?  
228  1  4  N    .  HOH  A  413  .  ?        ?     ?     ?  
229  1  4  N    .  HOH  A  414  .  ?        ?     ?     ?  
230  1  4  N    .  HOH  A  415  .  ?        ?     ?     ?  
231  1  4  N    .  HOH  A  416  .  ?        ?     ?     ?  
232  1  4  N    .  HOH  A  417  .  ?        ?     ?     ?  
233  1  4  N    .  HOH  A  418  .  ?        ?     ?     ?  
234  1  4  N    .  HOH  A  419  .  ?        ?     ?     ?  
235  1  4  N    .  HOH  A  420  .  ?        ?     ?     ?  
236  1  4  N    .  HOH  A  421  .  ?        ?     ?     ?  
237  1  4  N    .  HOH  A  422  .  ?        ?     ?     ?  
238  1  4  N    .  HOH  A  423  .  ?        ?     ?     ?  
239  1  4  N    .  HOH  A  424  .  ?        ?     ?     ?  
240  1  4  N    .  HOH  A  425  .  ?        ?     ?     ?  
241  1  4  N    .  HOH  A  426  .  ?        ?     ?     ?  
242  1  4  N    .  HOH  A  427  .  ?        ?     ?     ?  
243  1  4  N    .  HOH  A  428  .  ?        ?     ?     ?  
244  1  4  N    .  HOH  A  429  .  ?        ?     ?     ?  
245  1  4  N    .  HOH  A  430  .  ?        ?     ?     ?  
246  1  4  N    .  HOH  A  431  .  ?        ?     ?     ?  
247  1  4  N    .  HOH  A  432  .  ?        2     ?     ?  
248  1  4  N    .  HOH  A  433  .  ?        ?     ?     ?  
249  1  4  N    .  HOH  A  434  .  ?        ?     ?     ?  
250  1  4  N    .  HOH  A  435  .  ?        ?     ?     ?  
251  1  4  N    .  HOH  A  436  .  ?        ?     ?     ?  
252  1  4  N    .  HOH  A  437  .  ?        ?     ?     ?  
253  1  4  N    .  HOH  A  438  .  ?        ?     ?     ?  
254  1  4  N    .  HOH  A  439  .  ?        ?     ?     ?  
255  1  4  N    .  HOH  A  440  .  ?        ?     ?     ?  
256  1  4  N    .  HOH  A  441  .  ?        ?     ?     ?  
257  1  4  N    .  HOH  A  442  .  ?        ?     ?     ?  
258  1  4  N    .  HOH  A  443  .  ?        ?     ?     ?  
259  1  4  N    .  HOH  A  444  .  ?        ?     ?     ?  
260  1  4  N    .  HOH  A  445  .  ?        ?     ?     ?  
261  1  4  N    .  HOH  A  446  .  ?        ?     ?     ?  
262  1  4  N    .  HOH  A  447  .  ?        ?     ?     ?  
263  1  4  N    .  HOH  A  448  .  ?        1     ?     ?  
264  1  4  N    .  HOH  A  449  .  ?        ?     ?     ?  
265  1  4  N    .  HOH  A  450  .  ?        ?     ?     ?  
266  1  4  N    .  HOH  A  451  .  ?        ?     ?     ?  
267  1  4  N    .  HOH  A  452  .  ?        ?     ?     ?  
268  1  4  N    .  HOH  A  453  .  ?        ?     ?     ?  
269  1  4  N    .  HOH  A  454  .  ?        ?     ?     ?  
270  1  4  N    .  HOH  A  455  .  ?        ?     ?     ?  
271  1  4  N    .  HOH  A  456  .  ?        ?     ?     ?  
272  1  4  N    .  HOH  A  457  .  ?        ?     ?     ?  
273  1  4  N    .  HOH  A  458  .  ?        ?     ?     ?  
274  1  4  N    .  HOH  A  459  .  ?        ?     ?     ?  
275  1  4  N    .  HOH  A  460  .  ?        ?     ?     ?  
276  1  4  N    .  HOH  A  461  .  ?        ?     ?     ?  
277  1  4  N    .  HOH  A  462  .  ?        ?     ?     ?  
278  1  4  N    .  HOH  A  463  .  ?        ?     ?     ?  
279  1  4  N    .  HOH  A  464  .  ?        ?     ?     ?  
280  1  4  N    .  HOH  A  465  .  ?        ?     ?     ?  
281  1  4  N    .  HOH  A  466  .  ?        ?     1     ?  
282  1  4  N    .  HOH  A  467  .  ?        1     ?     ?  
283  1  4  N    .  HOH  A  468  .  ?        ?     ?     ?  
284  1  4  N    .  HOH  A  469  .  ?        ?     ?     ?  
285  1  4  N    .  HOH  A  470  .  ?        ?     ?     ?  
286  1  4  N    .  HOH  A  471  .  ?        ?     ?     ?  
287  1  4  N    .  HOH  A  472  .  ?        1     ?     ?  
288  1  4  N    .  HOH  A  473  .  ?        ?     ?     ?  
289  1  4  N    .  HOH  A  474  .  ?        ?     ?     ?  
290  1  4  N    .  HOH  A  475  .  ?        ?     ?     ?  
#
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.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
  1    1  OUTLIER       ?       ?  ?         5   9  0.62  12  0.77  molprobity  
  2    2  m-20      -87.5    -5.6  Favored   4   8  0.20  11  1.05  molprobity  
  3    3  m-20      -87.5    -5.6  Favored   4   8  0.20  11  1.05  molprobity  
  4    4  mt       -137.7   132.5  Favored  10   8  0.77  11  0.70  molprobity  
  5    5  m        -125.8   123.4  Favored   7   7  0.53  10  0.85  molprobity  
  6    6  tt0       -77.0   117.4  Favored   6   9  1.50  12  0.92  molprobity  
  7    7  p         -96.2   -28.4  Favored   7   7  0.55  10  0.81  molprobity  
  8    8  p        -156.9   172.1  Favored   5   6  0.65   9  0.98  molprobity  
  9    9  Cg_exo    -53.5   124.7  Favored   7   8  0.56  11  0.42  molprobity  
 10   10  m-20       67.0    24.7  Favored   4   8  0.30  11  0.50  molprobity  
 11   11  mttt     -138.7   143.8  Favored  13   9  0.64  11  0.51  molprobity  
 12   12  m-90     -141.6   151.2  Favored  10  16  0.61  23  0.53  molprobity  
 13   13  tp       -110.8   126.5  Favored  11   8  0.69  11  0.99  molprobity  
 14   14  pt       -134.3   158.2  Favored  11   8  0.64  11  0.45  molprobity  
 15   15  m-20      -70.8   154.3  Favored   4   8  0.25  11  0.43  molprobity  
 16   16  ?         -67.5   -22.7  Favored   3   4  0.26   5  0.35  molprobity  
 17   17  p-10     -104.2    18.0  Favored   4   8  0.24  11  0.80  molprobity  
 18   18  m         -60.7   126.6  Favored   7   7  0.34  11  0.66  molprobity  
 19   19  Cg_exo    -59.7   140.0  Favored   7   8  0.66  11  0.52  molprobity  
 20   20  mt        -60.3   -38.7  Favored  11   8  0.34  11  0.97  molprobity  
 21   21  p-10      -57.9   -35.4  Favored   4   8  0.44  11  1.48  molprobity  
 22   22  tt0       -73.1   -36.3  Favored   6   9  0.35  12  0.63  molprobity  
 23   23  tt0       -73.1   -36.3  Favored   6   9  0.35  12  0.63  molprobity  
 24   24  t         -61.6   -48.1  Favored   8   7  0.68  10  0.43  molprobity  
 25   25  mt-10     -56.7   -43.7  Favored   6   9  0.30  12  0.39  molprobity  
 26   26  ttp180    -60.8   -41.4  Favored  13  11  1.25  14  1.38  molprobity  
 27   27  ?         -66.9   -46.2  Favored   5   5  0.57   7  0.45  molprobity  
 28   28  pt        -87.7   -14.4  Favored  11   8  0.65  11  0.34  molprobity  
 29   29  ?          80.8    16.2  Favored   3   4  0.98   5  0.67  molprobity  
 30   30  m-85     -146.9   156.7  Favored   9  13  0.62  18  0.91  molprobity  
 31   31  m-85     -146.9   156.7  Favored   9  13  0.62  18  0.91  molprobity  
 32   32  mt-10     -82.4   144.8  Favored   6   9  0.39  12  0.71  molprobity  
 33   33  mt        -99.8   159.8  Favored  11   8  0.52  12  0.57  molprobity  
 34   34  Cg_exo    -55.3   140.2  Favored   7   8  0.45  11  0.39  molprobity  
 35   35  mt-10    -101.3   153.7  Favored   6   9  0.36  12  0.49  molprobity  
 36   36  ?        -172.8  -157.2  Favored   3   4  0.52   5  0.56  molprobity  
 37   37  t0        -84.6    68.2  Favored   4   8  0.32  11  0.84  molprobity  
 38   38  p90      -171.9   160.8  Favored   9  13  0.74  18  0.47  molprobity  
 39   39  pt-20    -131.2   -17.4  Favored   6   9  0.26  12  0.42  molprobity  
 40   40  pt-20    -131.2   -17.4  Favored   6   9  0.26  12  0.42  molprobity  
 41   41  p        -117.4   163.3  Favored   7   7  0.66  10  1.03  molprobity  
 42   42  tp        -53.4   -44.5  Favored  11   8  0.70  11  0.61  molprobity  
 43   43  m         -65.5   -36.7  Favored   5   6  0.54   8  0.60  molprobity  
 44   44  ?         -59.3   -42.7  Favored   3   4  0.64   5  0.66  molprobity  
 45   45  tp        -62.2   -46.5  Favored  11   8  0.48  11  0.60  molprobity  
 46   46  tp        -62.2   -46.5  Favored  11   8  0.48  11  0.60  molprobity  
 47   47  mt        -58.4   -47.8  Favored  11   8  0.36  11  0.56  molprobity  
 48   48  m-85      -60.3   -42.8  Favored   9  12  0.87  16  0.35  molprobity  
 49   49  t70       -61.2   -47.2  Favored   4   8  0.48  11  0.52  molprobity  
 50   50  t60       -64.9   -49.1  Favored   7  11  0.46  15  0.32  molprobity  
 51   51  ?         -73.9   -24.6  Favored   5   5  0.35   7  0.36  molprobity  
 52   52  t30        40.2    44.8  Allowed   6   8  0.71  11  0.65  molprobity  
 53   53  ?        -160.5   166.0  Favored   5   5  0.70   7  0.54  molprobity  
 54   54  mt        -59.2   150.2  Favored  11   8  0.50  11  0.43  molprobity  
 55   55  mt       -113.8   124.6  Favored  11   8  0.29  11  0.41  molprobity  
 56   56  mmtt     -115.2   152.3  Favored  13   9  0.32  11  0.35  molprobity  
 57   57  m         -53.5   133.2  Favored   7   7  0.37  10  0.50  molprobity  
 58   58  ?          93.3   -17.2  Favored   3   4  0.47   5  0.54  molprobity  
 59   59  m-20      -60.7   139.5  Favored   4   8  0.52  11  0.41  molprobity  
 60   60  t        -119.1   127.8  Favored   9   7  0.61  10  0.70  molprobity  
 61   61  mp       -125.9   130.3  Favored  11   8  0.46  11  0.86  molprobity  
 62   62  mt-10    -111.1   125.3  Favored   6   9  1.77  12  0.70  molprobity  
 63   63  mt       -121.1   126.4  Favored  11   8  0.76  12  0.82  molprobity  
 64   64  Cg_exo    -68.3   140.7  Favored   7   8  0.38  11  0.71  molprobity  
 65   65  mt        -95.9   152.2  Favored  11   8  0.50  11  1.05  molprobity  
 66   66  m-20      -69.1   141.9  Favored   4   8  0.51  11  1.21  molprobity  
 67   67  m-85      -68.7   156.5  Favored   9  12  0.97  16  0.61  molprobity  
 68   68  mm-40    -100.1   158.3  Favored   6   9  0.54  13  0.56  molprobity  
 69   69  Cg_exo    -53.1   -40.5  Favored   7   8  0.66  11  0.47  molprobity  
 70   70  pp20?     -65.8   -17.2  Favored   6   9  0.43  12  0.45  molprobity  
 71   71  pp20?     -65.8   -17.2  Favored   6   9  0.43  12  0.45  molprobity  
 72   72  m-20      -65.7   -22.0  Favored   4   8  0.40  11  0.37  molprobity  
 73   73  m-85      -96.8     1.5  Favored   9  13  0.85  18  0.62  molprobity  
 74   74  tp        -74.9   114.7  Favored  11   8  0.38  11  1.12  molprobity  
 75   75  m-80       65.1    21.6  Favored   6   8  0.80  11  0.65  molprobity  
 76   76  t-20     -153.2   104.1  Favored   6   8  0.49  11  0.59  molprobity  
 77   77  OUTLIER   -72.0   -20.8  Favored   7   7  0.60  10  0.38  molprobity  
 78   78  OUTLIER   -72.0   -20.8  Favored   7   7  0.60  10  0.38  molprobity  
 79   79  p        -131.7    67.3  Favored   4   6  0.69   9  0.70  molprobity  
 80   80  Cg_endo   -68.7   154.1  Favored   7   8  0.55  11  0.41  molprobity  
 81   81  m         -88.1   127.4  Favored   7   7  0.83  10  0.58  molprobity  
 82   82  mt-30     -62.4   137.3  Favored   8   9  1.11  12  1.41  molprobity  
 83   83  tpt180    -79.6   143.5  Favored  13  11  0.44  14  0.88  molprobity  
 84   84  tpt180    -79.6   143.5  Favored  13  11  0.44  14  0.88  molprobity  
 85   85  mm       -119.9   134.1  Favored  11   8  0.58  11  0.71  molprobity  
 86   86  tp        -98.5   116.6  Favored  11   8  0.43  11  0.58  molprobity  
 87   87  ttm180    -91.9   127.2  Favored  13  11  0.88  14  0.63  molprobity  
 88   88  mt       -119.1   126.8  Favored  11   8  0.38  11  0.66  molprobity  
 89   89  m        -115.9   127.9  Favored   7   7  0.47  10  0.76  molprobity  
 90   90  t         -78.4   116.0  Favored   9   7  0.67  10  0.76  molprobity  
 91   91  mt        -98.6   -29.1  Favored  11   8  0.56  11  0.74  molprobity  
 92   92  tt0      -147.8   137.5  Favored   6   9  0.38  12  0.96  molprobity  
 93   93  t        -123.6   140.0  Favored   9   7  0.81  10  0.60  molprobity  
 94   94  mt-10    -139.7   134.9  Favored   6   9  0.55  12  0.66  molprobity  
 95   95  mtp-105    52.6    41.0  Favored  13  11  0.74  14  1.19  molprobity  
 96   96  m-80       68.4    14.3  Favored   6   8  0.32  11  0.64  molprobity  
 97   97  m        -129.5   144.7  Favored   9   7  0.77  11  0.62  molprobity  
 98   98  Cg_exo    -60.4   134.8  Favored   7   8  0.47  11  0.58  molprobity  
 99   99  m        -115.3   -18.1  Favored   9   7  0.24  10  0.47  molprobity  
100  100  mmtt     -138.8   134.8  Favored  13   9  0.45  11  0.51  molprobity  
101  101  mt       -132.2   139.8  Favored  11   8  0.47  11  0.67  molprobity  
102  102  ?         -96.9   130.8  Favored   5   5  0.67   7  0.48  molprobity  
103  103  mp       -116.8   135.2  Favored  11   8  0.61  11  0.84  molprobity  
104  104  ?        -135.1   128.4  Favored   5   5  0.56   7  0.46  molprobity  
105  105  tp        -79.9   120.7  Favored  11   8  0.36  11  1.63  molprobity  
106  106  mt            ?       ?  ?        11   7  0.49   8  0.74  molprobity  
107  116  ?             ?       ?  ?         6   3  0.42   2  0.41  mogul       
108  117  ?             ?       ?  ?         6   3  0.50   2  0.42  mogul       
109  118  ?             ?       ?  ?         6   3  0.38   2  0.44  mogul       
#
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  0.45  1.43  
 2    2  H      1  0.45  1.43  
 3    3  OD1    2  0.52  2.28  
 4   23  OE2    2  0.52  2.28  
 5   23  HG2    3  0.40  2.21  
 6   46  HD22   4  0.54  2.37  
 7   46  HD22   5  0.48  1.96  
 8   46  CD2    6  0.52  2.39  
 9   46  HD23   7  0.41  2.20  
10   47  HD21   8  0.45  1.98  
11   63  CD1    4  0.54  2.37  
12   63  HD13   6  0.52  2.39  
13   63  HD13   5  0.48  1.96  
14   69  HD2    9  0.54  2.63  
15   82  HB2   10  0.42  2.18  
16   83  HG3   11  0.62  2.00  
17   88  HD13   8  0.45  1.98  
18  106  O     12  0.65  2.13  
19  109  BR    13  1.13  2.21  
20  109  BR     9  0.54  2.63  
21  247  O     12  0.65  2.13  
22  247  O     11  0.62  2.00  
23  263  O     10  0.42  2.18  
24  282  O      3  0.40  2.21  
25  287  O     13  1.13  2.21  
#
loop_
_pdbx_vrpt_instance_symm_clashes.ordinal
_pdbx_vrpt_instance_symm_clashes.instance_id
_pdbx_vrpt_instance_symm_clashes.label_atom_id
_pdbx_vrpt_instance_symm_clashes.scid
_pdbx_vrpt_instance_symm_clashes.symop
_pdbx_vrpt_instance_symm_clashes.clashmag
_pdbx_vrpt_instance_symm_clashes.dist
1   68  OE1  0  1_555  0.16  2.04  
2  281  O    0  8_445  0.16  2.04  
#
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal        1
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id    118
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1         O1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2         C1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3         C2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4         O2
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval         -85.38
_pdbx_vrpt_instance_mogul_torsion_outliers.mean           50.47
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs         213
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev          32.89
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff        0.42
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density  3.76
#
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          2.36                                                                  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  
##
