data_4CDL

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   4CDL       
PDBE  EBI-58851  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    4CDL
_pdbx_vrpt_summary.PDB_deposition_date         2013-11-01
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2023-12-20
_pdbx_vrpt_summary.report_creation_date        2023-12-17:16:40
_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      "STEROID DELTA-ISOMERASE"  
2  non-polymer  (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one  
3  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.5  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   87.70  141614     ?     ?  
 2  2  1   94.15    5346  2.50  2.50  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    5231  2.50  2.50  
 5  1  3   75.87  138945     ?     ?  
 6  2  3   90.46    5233  2.50  2.50  
 7  1  4   47.23  127900     ?     ?  
 8  2  4   51.00    4559  2.50  2.50  
 9  1  5    3.26  130704     ?     ?  
10  2  5    3.80    4661  2.50  2.50  
#
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   78.50  
4  6  3  A  1  1  A   91.69  
5  7  4  A  1  1  A   47.23  
6  8  4  A  1  1  A   51.00  
#
_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      0.39
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.22
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1044
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1420
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.96
_pdbx_vrpt_summary_geometry.clashscore                     1.98
_pdbx_vrpt_summary_geometry.num_H_reduce                   990
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1044
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.22
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1420
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.39
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 108.448
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            71.110
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         59.259
_pdbx_vrpt_summary_diffraction.I_over_sigma              4.59(2.51A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        6015
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.263
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.426
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.490
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.321
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.934
_pdbx_vrpt_summary_diffraction.DCC_R                     0.24
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.31
_pdbx_vrpt_summary_diffraction.EDS_R                     0.23
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.50
_pdbx_vrpt_summary_diffraction.EDS_res_low               44.67
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[53.849,53.849,79.242,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.408
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 8.46% 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         99.97
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      280
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.66
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     3.17
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.50
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        44.67
_pdbx_vrpt_summary_diffraction.PDB_R                     0.23
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.30
#
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    2  ASN  A     2  .  ?        ?     ?     ?  
  2  1  1  A    3  LEU  A     3  .  ?        ?     ?     ?  
  3  1  1  A    4  PRO  A     4  .  ?        ?     ?     ?  
  4  1  1  A    5  THR  A     5  .  ?        ?     ?     ?  
  5  1  1  A    6  ALA  A     6  .  ?        ?     ?     ?  
  6  1  1  A    7  GLN  A     7  .  ?        ?     ?     ?  
  7  1  1  A    8  GLU  A     8  .  ?        ?     ?     ?  
  8  1  1  A    9  VAL  A     9  .  ?        ?     ?     ?  
  9  1  1  A   10  GLN  A    10  .  ?        ?     ?     ?  
 10  1  1  A   11  GLY  A    11  .  ?        ?     ?     ?  
 11  1  1  A   12  LEU  A    12  .  ?        ?     ?     ?  
 12  1  1  A   13  MET  A    13  .  ?        ?     ?     ?  
 13  1  1  A   14  ALA  A    14  .  ?        ?     ?     ?  
 14  1  1  A   15  ARG  A    15  .  ?        ?     ?     ?  
 15  1  1  A   16  PHE  A    16  .  ?        ?     ?     ?  
 16  1  1  A   17  ILE  A    17  .  ?        ?     ?     ?  
 17  1  1  A   18  GLU  A    18  .  ?        ?     ?     ?  
 18  1  1  A   19  LEU  A    19  .  ?        ?     ?     ?  
 19  1  1  A   20  VAL  A    20  .  ?        ?     ?     ?  
 20  1  1  A   21  ASP  A    21  .  ?        ?     ?     ?  
 21  1  1  A   22  VAL  A    22  .  ?        ?     ?     ?  
 22  1  1  A   23  GLY  A    23  .  ?        ?     ?     ?  
 23  1  1  A   24  ASP  A    24  .  ?        ?     ?     ?  
 24  1  1  A   25  ILE  A    25  .  ?        ?     ?     ?  
 25  1  1  A   26  GLU  A    26  .  ?        ?     ?     ?  
 26  1  1  A   27  ALA  A    27  .  ?        ?     ?     ?  
 27  1  1  A   28  ILE  A    28  .  ?        ?     ?     ?  
 28  1  1  A   29  VAL  A    29  .  ?        ?     ?     ?  
 29  1  1  A   30  GLN  A    30  .  ?        ?     ?     ?  
 30  1  1  A   31  MET  A    31  .  ?        ?     ?     ?  
 31  1  1  A   32  TYR  A    32  .  ?        ?     ?     ?  
 32  1  1  A   33  ALA  A    33  .  ?        ?     ?     ?  
 33  1  1  A   34  ASP  A    34  .  ?        1     ?     ?  
 34  1  1  A   35  ASP  A    35  .  ?        ?     ?     ?  
 35  1  1  A   36  ALA  A    36  .  ?        ?     ?     ?  
 36  1  1  A   37  THR  A    37  .  ?        ?     ?     ?  
 37  1  1  A   38  ILE  A    38  .  ?        ?     ?     ?  
 38  1  1  A   39  GLU  A    39  .  ?        ?     ?     ?  
 39  1  1  A   40  SER  A    40  .  ?        ?     ?     ?  
 40  1  1  A   41  PRO  A    41  .  ?        ?     ?     ?  
 41  1  1  A   42  PHE  A    42  .  ?        ?     ?     ?  
 42  1  1  A   43  GLY  A    43  .  ?        ?     ?     ?  
 43  1  1  A   44  GLN  A    44  .  ?        ?     ?     ?  
 44  1  1  A   45  PRO  A    45  .  ?        ?     ?     ?  
 45  1  1  A   46  PRO  A    46  .  ?        ?     ?     ?  
 46  1  1  A   47  ILE  A    47  .  ?        ?     ?     ?  
 47  1  1  A   48  HIS  A    48  .  ?        ?     ?     ?  
 48  1  1  A   49  GLY  A    49  .  ?        ?     ?     ?  
 49  1  1  A   50  ARG  A    50  .  ?        1     ?     ?  
 50  1  1  A   51  GLU  A    51  .  ?        ?     ?     ?  
 51  1  1  A   52  GLN  A    52  .  ?        ?     ?     ?  
 52  1  1  A   53  ILE  A    53  .  ?        ?     ?     ?  
 53  1  1  A   54  ALA  A    54  .  ?        ?     ?     ?  
 54  1  1  A   55  ALA  A    55  .  ?        ?     ?     ?  
 55  1  1  A   56  HIS  A    56  .  ?        ?     ?     ?  
 56  1  1  A   57  TYR  A    57  .  ?        ?     ?     ?  
 57  1  1  A   58  ARG  A    58  .  ?        ?     ?     ?  
 58  1  1  A   59  LYS  A    59  .  ?        ?     ?     ?  
 59  1  1  A   60  TRP  A    60  .  ?        ?     ?     ?  
 60  1  1  A   61  LEU  A    61  .  ?        ?     ?     ?  
 61  1  1  A   62  GLY  A    62  .  ?        ?     ?     ?  
 62  1  1  A   63  GLY  A    63  .  ?        ?     ?     ?  
 63  1  1  A   64  GLY  A    64  .  ?        ?     ?     ?  
 64  1  1  A   65  LYS  A    65  .  ?        ?     ?     ?  
 65  1  1  A   66  LEU  A    66  .  ?        ?     ?     ?  
 66  1  1  A   67  ARG  A    67  .  ?        1     ?     ?  
 67  1  1  A   68  VAL  A    68  .  ?        ?     ?     ?  
 68  1  1  A   69  TYR  A    69  .  ?        1     ?     ?  
 69  1  1  A   70  LEU  A    70  .  ?        ?     ?     ?  
 70  1  1  A   71  THR  A    71  .  ?        ?     ?     ?  
 71  1  1  A   72  GLY  A    72  .  ?        ?     ?     ?  
 72  1  1  A   73  PRO  A    73  .  ?        ?     ?     ?  
 73  1  1  A   74  VAL  A    74  .  ?        ?     ?     ?  
 74  1  1  A   75  ARG  A    75  .  ?        1     ?     ?  
 75  1  1  A   76  ALA  A    76  .  ?        ?     ?     ?  
 76  1  1  A   77  ASN  A    77  .  ?        ?     ?     ?  
 77  1  1  A   78  HIS  A    78  .  ?        ?     ?     ?  
 78  1  1  A   79  ASN  A    79  .  ?        ?     ?     ?  
 79  1  1  A   80  GLY  A    80  .  ?        ?     ?     ?  
 80  1  1  A   81  CYS  A    81  .  ?        ?     ?     ?  
 81  1  1  A   82  GLY  A    82  .  ?        ?     ?     ?  
 82  1  1  A   83  THR  A    83  .  ?        ?     ?     ?  
 83  1  1  A   84  MET  A    84  .  ?        ?     ?     ?  
 84  1  1  A   85  LEU  A    85  .  ?        ?     ?     ?  
 85  1  1  A   86  LEU  A    86  .  ?        ?     ?     ?  
 86  1  1  A   87  ARG  A    87  .  ?        ?     ?     ?  
 87  1  1  A   88  LYS  A    88  .  ?        ?     ?     ?  
 88  1  1  A   89  GLU  A    89  .  ?        ?     ?     ?  
 89  1  1  A   90  TRP  A    90  .  ?        ?     ?     ?  
 90  1  1  A   91  VAL  A    91  .  ?        ?     ?     ?  
 91  1  1  A   92  TRP  A    92  .  ?        ?     ?     ?  
 92  1  1  A   93  ASN  A    93  .  ?        ?     ?     ?  
 93  1  1  A   94  GLY  A    94  .  ?        ?     ?     ?  
 94  1  1  A   95  GLN  A    95  .  ?        ?     ?     ?  
 95  1  1  A   96  PRO  A    96  .  ?        ?     ?     ?  
 96  1  1  A   97  CYS  A    97  .  ?        ?     ?     ?  
 97  1  1  A   98  ALA  A    98  .  ?        ?     ?     ?  
 98  1  1  A   99  THR  A    99  .  ?        ?     ?     ?  
 99  1  1  A  100  ASP  A   100  .  ?        ?     ?     ?  
100  1  1  A  101  VAL  A   101  .  ?        ?     ?     ?  
101  1  1  A  102  ILE  A   102  .  ?        ?     ?     ?  
102  1  1  A  103  LEU  A   103  .  ?        ?     ?     ?  
103  1  1  A  104  VAL  A   104  .  ?        ?     ?     ?  
104  1  1  A  105  MET  A   105  .  ?        ?     ?     ?  
105  1  1  A  106  ARG  A   106  .  ?        ?     ?     ?  
106  1  1  A  107  PHE  A   107  .  ?        ?     ?     ?  
107  1  1  A  108  ASP  A   108  .  ?        ?     ?     ?  
108  1  1  A  109  GLU  A   109  .  ?        ?     ?     ?  
109  1  1  A  110  GLN  A   110  .  ?        1     ?     ?  
110  1  1  A  111  GLY  A   111  .  ?        ?     ?     ?  
111  1  1  A  112  ARG  A   112  .  ?        1     ?     ?  
112  1  1  A  113  ILE  A   113  .  ?        ?     ?     ?  
113  1  1  A  114  GLN  A   114  .  ?        ?     ?     ?  
114  1  1  A  115  THR  A   115  .  ?        ?     ?     ?  
115  1  1  A  116  GLU  A   116  .  ?        ?     ?     ?  
116  1  1  A  117  GLN  A   117  .  ?        ?     ?     ?  
117  1  1  A  118  ARG  A   118  .  ?        ?     ?     ?  
118  1  1  A  119  TYR  A   119  .  ?        ?     ?     ?  
119  1  1  A  120  TRP  A   120  A  ?        ?     ?     ?  
120  1  1  A  120  TRP  A   120  B  ?        ?     ?     ?  
121  1  1  A  121  SER  A   121  A  ?        ?     ?     ?  
122  1  1  A  121  SER  A   121  B  ?        ?     ?     ?  
123  1  1  A  122  GLU  A   122  .  ?        ?     ?     ?  
124  1  1  A  123  VAL  A   123  .  ?        ?     ?     ?  
125  1  1  A  124  ASN  A   124  .  ?        ?     ?     ?  
126  1  1  A  125  LEU  A   125  .  ?        ?     ?     ?  
127  1  1  A  126  CYS  A   126  .  ?        ?     ?     ?  
128  1  1  A  127  VAL  A   127  .  ?        ?     ?     ?  
129  1  2  B    .  LLK  A  1128  .  ?        ?     6     2  
130  1  3  C    .  HOH  A  2001  .  ?        ?     ?     ?  
131  1  3  C    .  HOH  A  2002  .  ?        ?     ?     ?  
132  1  3  C    .  HOH  A  2003  .  ?        ?     ?     ?  
133  1  3  C    .  HOH  A  2004  .  ?        ?     ?     ?  
134  1  3  C    .  HOH  A  2005  .  ?        ?     ?     ?  
135  1  3  C    .  HOH  A  2006  .  ?        ?     ?     ?  
136  1  3  C    .  HOH  A  2007  .  ?        ?     ?     ?  
137  1  3  C    .  HOH  A  2008  .  ?        ?     ?     ?  
138  1  3  C    .  HOH  A  2009  .  ?        ?     ?     ?  
139  1  3  C    .  HOH  A  2010  .  ?        ?     ?     ?  
140  1  3  C    .  HOH  A  2011  .  ?        ?     ?     ?  
141  1  3  C    .  HOH  A  2012  .  ?        ?     ?     ?  
142  1  3  C    .  HOH  A  2013  .  ?        ?     ?     ?  
143  1  3  C    .  HOH  A  2014  .  ?        ?     ?     ?  
144  1  3  C    .  HOH  A  2015  .  ?        ?     ?     ?  
145  1  3  C    .  HOH  A  2016  .  ?        ?     ?     ?  
146  1  3  C    .  HOH  A  2017  .  ?        ?     ?     ?  
147  1  3  C    .  HOH  A  2018  .  ?        ?     ?     ?  
148  1  3  C    .  HOH  A  2019  .  ?        ?     ?     ?  
149  1  3  C    .  HOH  A  2020  .  ?        ?     ?     ?  
150  1  3  C    .  HOH  A  2021  .  ?        ?     ?     ?  
151  1  3  C    .  HOH  A  2022  .  ?        ?     ?     ?  
152  1  3  C    .  HOH  A  2023  .  ?        ?     ?     ?  
153  1  3  C    .  HOH  A  2024  .  ?        1     ?     ?  
154  1  3  C    .  HOH  A  2025  .  ?        ?     ?     ?  
155  1  3  C    .  HOH  A  2026  .  ?        ?     ?     ?  
156  1  3  C    .  HOH  A  2027  .  ?        ?     ?     ?  
157  1  3  C    .  HOH  A  2028  .  ?        ?     ?     ?  
158  1  3  C    .  HOH  A  2029  .  ?        ?     ?     ?  
159  1  3  C    .  HOH  A  2030  .  ?        ?     ?     ?  
160  1  3  C    .  HOH  A  2031  .  ?        ?     ?     ?  
161  1  3  C    .  HOH  A  2032  .  ?        ?     ?     ?  
162  1  3  C    .  HOH  A  2033  .  ?        ?     ?     ?  
163  1  3  C    .  HOH  A  2034  .  ?        ?     ?     ?  
164  1  3  C    .  HOH  A  2035  .  ?        ?     ?     ?  
165  1  3  C    .  HOH  A  2036  .  ?        ?     ?     ?  
166  1  3  C    .  HOH  A  2037  .  ?        ?     ?     ?  
#
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  t30           ?       ?  ?           5   91.010     8  0.24    11  0.27  molprobity  1.000  
  2    2  mt        -91.4   167.3  Favored    11   70.330     8  0.19    12  0.39  molprobity  1.000  
  3    3  Cg_exo    -60.1   136.1  Favored     7   59.330     8  0.17    11  0.29  molprobity  1.000  
  4    4  p         -68.9   168.5  Favored     7   64.100     7  0.19    10  0.61  molprobity  1.000  
  5    5  ?         -56.7   -41.1  Favored     5   61.030     5  0.16     7  0.28  molprobity  1.000  
  6    6  mp0       -61.0   -46.0  Favored     8   70.450     9  0.31    12  0.39  molprobity  1.000  
  7    7  mt-10     -60.2   -44.3  Favored     6   60.030     9  0.18    12  0.24  molprobity  1.000  
  8    8  t         -59.4   -49.5  Favored     9   52.300     7  0.20    10  0.44  molprobity  1.000  
  9    9  mt-30     -55.4   -51.8  Favored     8   63.930     9  0.25    12  0.25  molprobity  1.000  
 10   10  ?         -56.2   -47.0  Favored     3   50.830     4  0.27     5  0.31  molprobity  1.000  
 11   11  mt        -59.8   -49.1  Favored    11   54.660     8  0.20    11  0.19  molprobity  1.000  
 12   12  mtp       -66.9   -37.5  Favored     9   55.910     8  0.39    10  0.39  molprobity  1.000  
 13   13  ?         -57.1   -50.5  Favored     5   59.350     5  0.26     7  0.35  molprobity  1.000  
 14   14  tpt180    -58.9   -40.5  Favored    13   83.300    11  0.19    14  0.28  molprobity  1.000  
 15   15  t80       -56.8   -52.5  Favored     9   54.350    12  0.35    16  0.20  molprobity  1.000  
 16   16  mm        -55.1   -47.0  Favored    11   61.460     8  0.26    11  0.49  molprobity  1.000  
 17   17  mt-10     -57.4   -39.2  Favored     6   71.890     9  0.20    12  0.22  molprobity  1.000  
 18   18  mt        -70.8   -40.2  Favored    11   63.100     8  0.20    11  0.35  molprobity  1.000  
 19   19  t         -62.8   -41.8  Favored     9   55.660     7  0.19    10  0.38  molprobity  1.000  
 20   20  m-20      -55.8   -37.7  Favored     4   75.390     8  0.18    11  0.35  molprobity  1.000  
 21   21  m         -94.9    -6.9  Favored     9   71.860     7  0.16    10  0.49  molprobity  1.000  
 22   22  ?          73.4    31.7  Favored     3   66.560     4  0.25     5  0.14  molprobity  1.000  
 23   23  t0        -81.5    80.1  Favored     4   67.580     8  0.16    11  0.38  molprobity  1.000  
 24   24  mt        -63.2   -45.3  Favored    11   64.250     8  0.21    11  0.45  molprobity  1.000  
 25   25  mp0       -55.9   -43.9  Favored     6   72.490     9  0.27    12  0.31  molprobity  1.000  
 26   26  ?         -68.8   -37.2  Favored     5   57.720     5  0.15     7  0.17  molprobity  1.000  
 27   27  mt        -62.6   -51.4  Favored    11   52.370     8  0.20    11  0.60  molprobity  1.000  
 28   28  t         -55.9   -31.3  Favored     9   56.540     7  0.20    10  0.40  molprobity  1.000  
 29   29  mm-40     -68.8   -25.9  Favored     8   75.020     9  0.22    12  0.31  molprobity  1.000  
 30   30  mtp       -73.0   -17.5  Favored     9   55.660     8  0.24    10  0.25  molprobity  1.000  
 31   31  m-85      -89.2   149.8  Favored     9   50.540    13  0.31    18  0.27  molprobity  1.000  
 32   32  ?         -69.9   164.3  Favored     5   55.450     5  0.20     7  0.36  molprobity  1.000  
 33   33  m-20      -63.6   -32.5  Favored     4   78.490     8  0.14    11  0.30  molprobity  1.000  
 34   34  p30      -113.7    39.2  Favored     4   74.610     8  0.15    11  0.28  molprobity  1.000  
 35   35  ?         -72.0   157.9  Favored     5   58.570     5  0.15     7  0.24  molprobity  1.000  
 36   36  m        -135.5   125.7  Favored     7   58.690     7  0.20    10  0.62  molprobity  1.000  
 37   37  mt       -109.4    99.9  Favored    11   51.470     8  0.18    11  0.53  molprobity  1.000  
 38   38  mt-10     -66.5   142.3  Favored     6   64.010     9  0.22    12  0.26  molprobity  1.000  
 39   39  t         -80.9   134.3  Favored     5   59.510     6  0.17     9  0.35  molprobity  1.000  
 40   40  Cg_endo   -84.6     4.3  Favored     7   58.540     8  0.22    11  0.35  molprobity  1.000  
 41   41  m-85     -112.3    13.7  Favored     9   64.850    12  0.33    16  0.27  molprobity  1.000  
 42   42  ?          75.3    15.7  Favored     3   65.840     4  0.24     5  0.15  molprobity  1.000  
 43   43  mt-30     -83.2   165.6  Favored     8   69.870     9  0.25    13  0.44  molprobity  1.000  
 44   44  Cg_exo    -61.8   149.6  Favored     7   63.560     8  0.13    12  0.46  molprobity  1.000  
 45   45  Cg_endo   -74.1   147.6  Favored     7   58.330     8  0.13    11  0.39  molprobity  1.000  
 46   46  mt        -67.4   137.5  Favored    11   59.570     8  0.19    11  0.56  molprobity  1.000  
 47   47  t-80     -144.1   132.8  Favored     7   73.100    11  0.14    15  0.17  molprobity  1.000  
 48   48  ?          92.7   153.3  Favored     3   51.600     4  0.23     5  0.23  molprobity  1.000  
 49   49  mtt180    -66.4   -28.1  Favored    13   66.790    11  0.16    14  0.30  molprobity  1.000  
 50   50  tt0       -63.3   -56.6  Favored     6   77.020     9  0.27    12  0.34  molprobity  1.000  
 51   51  mt-30     -60.2   -40.7  Favored     8   64.660     9  0.21    12  0.25  molprobity  1.000  
 52   52  mt        -61.1   -47.4  Favored    11   53.400     8  0.22    11  0.51  molprobity  1.000  
 53   53  ?         -58.3   -47.6  Favored     5   55.270     5  0.15     7  0.26  molprobity  1.000  
 54   54  ?         -60.3   -42.1  Favored     5   58.510     5  0.18     7  0.27  molprobity  1.000  
 55   55  t60       -61.6   -55.5  Favored     7   60.310    11  0.21    15  0.27  molprobity  1.000  
 56   56  m-85      -63.8   -34.7  Favored     9   56.710    13  0.31    18  0.22  molprobity  1.000  
 57   57  tpp180    -61.3   -49.0  Favored    13   66.640    11  0.19    14  0.35  molprobity  1.000  
 58   58  tttp      -59.7   -50.3  Favored    13   71.890     9  0.25    11  0.27  molprobity  1.000  
 59   59  m95       -82.2   -24.7  Favored    10   70.380    16  0.17    23  0.40  molprobity  1.000  
 60   60  mt       -107.8   -17.4  Favored    11   69.780     8  0.23    11  0.44  molprobity  1.000  
 61   61  ?         -55.1   -35.2  Favored     3   74.820     4  0.19     5  0.15  molprobity  1.000  
 62   62  ?         -65.8   -40.0  Favored     3   92.360     4  0.20     5  0.13  molprobity  1.000  
 63   63  ?          83.1    -8.1  Favored     3   98.560     4  0.22     5  0.23  molprobity  1.000  
 64   64  ?         -89.2    19.6  Favored     2   96.180     5  0.16     7  0.28  molprobity  1.000  
 65   65  tp       -112.0   116.7  Favored    11   84.240     8  0.21    11  0.31  molprobity  1.000  
 66   66  mtt-85    -97.1   137.3  Favored    13   81.930    11  0.25    14  0.78  molprobity  1.000  
 67   67  t        -135.5   118.9  Favored     9   62.770     7  0.11    10  0.52  molprobity  1.000  
 68   68  m-85     -116.2   128.7  Favored     9   65.960    13  0.26    18  0.30  molprobity  1.000  
 69   69  tp        -73.9   114.2  Favored    11   64.570     8  0.21    11  0.39  molprobity  1.000  
 70   70  m         -98.3   -47.5  Favored     7   70.960     7  0.20    10  0.52  molprobity  1.000  
 71   71  ?        -100.1   171.3  Favored     3   79.200     4  0.17     6  0.66  molprobity  1.000  
 72   72  Cg_endo   -78.0   154.4  Favored     7   74.280     8  0.15    11  0.28  molprobity  1.000  
 73   73  t         -84.2   112.8  Favored     9   64.870     7  0.12    10  0.46  molprobity  1.000  
 74   74  mtm-85   -105.3   157.2  Favored    13   77.970    11  0.19    14  0.50  molprobity  1.000  
 75   75  ?        -165.6   144.7  Favored     5   62.760     5  0.13     7  0.28  molprobity  1.000  
 76   76  p30       -93.0  -162.6  Allowed     6   72.180     8  0.31    11  0.22  molprobity  1.000  
 77   77  OUTLIER  -111.6    15.7  Favored     7   82.790    11  0.14    15  0.26  molprobity  1.000  
 78   78  m-80      -95.7    16.4  Favored     6   84.230     8  0.23    11  0.26  molprobity  1.000  
 79   79  ?          74.0    27.0  Favored     3   64.790     4  0.21     5  0.26  molprobity  1.000  
 80   80  t        -123.7   136.7  Favored     5   59.100     6  0.22     8  0.14  molprobity  1.000  
 81   81  ?        -133.8   159.6  Favored     3   48.380     4  0.18     5  0.34  molprobity  1.000  
 82   82  p        -140.5   148.4  Favored     7   53.110     7  0.26    10  0.65  molprobity  1.000  
 83   83  ptt?     -155.0   155.6  Favored     9   55.750     8  0.21    10  0.53  molprobity  1.000  
 84   84  tp       -107.5   127.0  Favored    11   53.890     8  0.20    11  0.40  molprobity  1.000  
 85   85  mt       -126.4   160.6  Favored    11   53.210     8  0.20    11  0.45  molprobity  1.000  
 86   86  ttm180   -118.8   122.3  Favored    13   67.210    11  0.23    14  0.52  molprobity  1.000  
 87   87  mtpt     -101.7   134.8  Favored    10   62.570     9  0.35    11  0.43  molprobity  1.000  
 88   88  mt-10    -137.3   129.0  Favored     6   70.090     9  0.26    12  0.28  molprobity  1.000  
 89   89  p90      -160.2  -161.6  Allowed    10   74.330    16  0.16    23  0.18  molprobity  1.000  
 90   90  p        -149.3   115.8  Allowed     9   92.350     7  0.44    10  0.44  molprobity  1.000  
 91   91  t-105     -97.8   131.0  Favored    10  125.610    16  0.14    23  0.24  molprobity  1.000  
 92   92  t-20       62.0   -98.4  Allowed     6  129.960     8  0.28    11  0.42  molprobity  1.000  
 93   93  ?        -144.3    35.2  Allowed     3  122.540     4  0.15     5  0.51  molprobity  1.000  
 94   94  tp60     -131.9   118.8  Favored     8  100.190     9  0.32    13  0.33  molprobity  1.000  
 95   95  Cg_exo    -58.2   141.2  Favored     7   83.070     8  0.14    11  0.29  molprobity  1.000  
 96   96  m        -137.9   139.3  Favored     5   70.140     6  0.27     8  0.43  molprobity  1.000  
 97   97  ?        -144.1   139.2  Favored     5   54.670     5  0.21     7  0.35  molprobity  1.000  
 98   98  t        -150.6   142.2  Favored     7   60.920     7  0.31    10  0.58  molprobity  1.000  
 99   99  m-20      -87.0   141.7  Favored     4   55.720     8  0.22    11  0.43  molprobity  1.000  
100  100  t        -137.9   125.2  Favored     9   46.920     7  0.17    10  0.56  molprobity  1.000  
101  101  mt        -93.2   117.3  Favored    11   44.620     8  0.23    11  0.58  molprobity  1.000  
102  102  mp        -98.3   130.5  Favored    11   53.580     8  0.21    11  0.47  molprobity  1.000  
103  103  t        -120.5   120.8  Favored     9   51.130     7  0.13    10  0.57  molprobity  1.000  
104  104  mtt      -120.5   136.2  Favored     9   54.050     8  0.24    10  0.50  molprobity  1.000  
105  105  ttm180   -116.6   118.4  Favored    13   67.780    11  0.21    14  0.58  molprobity  1.000  
106  106  m-85      -98.4   149.8  Favored     9   54.430    12  0.34    16  0.30  molprobity  1.000  
107  107  p30       -92.5  -178.8  Favored     4   58.900     8  0.21    11  0.52  molprobity  1.000  
108  108  pt-20     -68.7   -13.7  Favored     6   76.590     9  0.21    12  0.32  molprobity  1.000  
109  109  mt-30     -95.3     2.3  Favored     8   68.850     9  0.20    12  0.25  molprobity  1.000  
110  110  ?          81.1    16.8  Favored     3   52.680     4  0.26     5  0.22  molprobity  1.000  
111  111  mtt85    -105.2   154.5  Favored    13   65.420    11  0.19    14  0.48  molprobity  1.000  
112  112  mt        -70.8   120.9  Favored    11   49.710     8  0.13    11  0.46  molprobity  1.000  
113  113  tp60      -97.0   -49.5  Favored     8   64.450     9  0.23    12  0.29  molprobity  1.000  
114  114  m        -134.0   136.2  Favored     7   55.340     7  0.27    10  0.63  molprobity  1.000  
115  115  tt0      -131.7   134.0  Favored     6   53.820     9  0.28    12  0.36  molprobity  1.000  
116  116  mt-30    -125.8   152.3  Favored     8   56.220     9  0.27    12  0.34  molprobity  1.000  
117  117  mtt180   -135.4   135.1  Favored    13   54.160    11  0.14    14  0.39  molprobity  1.000  
118  118  m-85     -121.9   120.2  Favored     9   45.620    13  0.22    18  0.20  molprobity  1.000  
119  119  p-90      -94.8   151.6  Favored    10   48.770    16  0.18    23  0.42  molprobity  1.000  
120  120  p-90      -94.8   151.6  Favored    10   48.770    16  0.18    23  0.42  molprobity  1.000  
121  121  t        -145.8   102.0  Favored     ?   53.280     6  0.20     8  0.62  molprobity  1.000  
122  122  t        -145.8   102.0  Favored     ?   53.280     6  0.20     8  0.62  molprobity  1.000  
123  123  mt-10     -64.6   135.6  Favored     6   67.400     9  0.19    12  0.31  molprobity  1.000  
124  124  t         -86.3   139.6  Favored     9   58.350     7  0.13    10  0.50  molprobity  1.000  
125  125  t30       -74.9   127.8  Favored     6   72.200     8  0.17    11  0.26  molprobity  1.000  
126  126  mt       -128.2   -40.3  Allowed    11   75.070     8  0.20    11  0.41  molprobity  1.000  
127  127  m         -74.2   -46.1  Favored     5  106.150     6  0.18     8  0.33  molprobity  1.000  
128  128  p             ?       ?  ?           9   93.840     6  0.12     7  0.41  molprobity  1.000  
129  129  ?             ?       ?  ?          13   72.010    18  1.85    24  1.16  mogul       1.000  
130  130  ?             ?       ?  ?           ?   75.020     ?     ?     ?     ?  ?           1.000  
131  131  ?             ?       ?  ?           ?   72.590     ?     ?     ?     ?  ?           1.000  
132  132  ?             ?       ?  ?           ?   75.060     ?     ?     ?     ?  ?           1.000  
133  133  ?             ?       ?  ?           ?   90.120     ?     ?     ?     ?  ?           1.000  
134  134  ?             ?       ?  ?           ?   72.370     ?     ?     ?     ?  ?           1.000  
135  135  ?             ?       ?  ?           ?   74.250     ?     ?     ?     ?  ?           1.000  
136  136  ?             ?       ?  ?           ?   67.610     ?     ?     ?     ?  ?           1.000  
137  137  ?             ?       ?  ?           ?   55.480     ?     ?     ?     ?  ?           1.000  
138  138  ?             ?       ?  ?           ?   60.100     ?     ?     ?     ?  ?           1.000  
139  139  ?             ?       ?  ?           ?   71.810     ?     ?     ?     ?  ?           1.000  
140  140  ?             ?       ?  ?           ?   74.210     ?     ?     ?     ?  ?           1.000  
141  141  ?             ?       ?  ?           ?   51.490     ?     ?     ?     ?  ?           1.000  
142  142  ?             ?       ?  ?           ?   59.110     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?   63.240     ?     ?     ?     ?  ?           1.000  
144  144  ?             ?       ?  ?           ?   72.150     ?     ?     ?     ?  ?           1.000  
145  145  ?             ?       ?  ?           ?   61.280     ?     ?     ?     ?  ?           1.000  
146  146  ?             ?       ?  ?           ?   67.770     ?     ?     ?     ?  ?           1.000  
147  147  ?             ?       ?  ?           ?   83.160     ?     ?     ?     ?  ?           1.000  
148  148  ?             ?       ?  ?           ?   71.050     ?     ?     ?     ?  ?           1.000  
149  149  ?             ?       ?  ?           ?   65.280     ?     ?     ?     ?  ?           1.000  
150  150  ?             ?       ?  ?           ?   62.120     ?     ?     ?     ?  ?           1.000  
151  151  ?             ?       ?  ?           ?   84.870     ?     ?     ?     ?  ?           1.000  
152  152  ?             ?       ?  ?           ?   61.210     ?     ?     ?     ?  ?           1.000  
153  153  ?             ?       ?  ?           ?   61.610     ?     ?     ?     ?  ?           1.000  
154  154  ?             ?       ?  ?           ?   67.050     ?     ?     ?     ?  ?           0.500  
155  155  ?             ?       ?  ?           ?   62.390     ?     ?     ?     ?  ?           1.000  
156  156  ?             ?       ?  ?           ?   73.660     ?     ?     ?     ?  ?           1.000  
157  157  ?             ?       ?  ?           ?   58.150     ?     ?     ?     ?  ?           1.000  
158  158  ?             ?       ?  ?           ?   61.750     ?     ?     ?     ?  ?           1.000  
159  159  ?             ?       ?  ?           ?   77.560     ?     ?     ?     ?  ?           1.000  
160  160  ?             ?       ?  ?           ?   63.120     ?     ?     ?     ?  ?           1.000  
161  161  ?             ?       ?  ?           ?   56.820     ?     ?     ?     ?  ?           1.000  
162  162  ?             ?       ?  ?           ?   65.550     ?     ?     ?     ?  ?           1.000  
163  163  ?             ?       ?  ?           ?   68.360     ?     ?     ?     ?  ?           1.000  
164  164  ?             ?       ?  ?           ?   69.550     ?     ?     ?     ?  ?           1.000  
165  165  ?             ?       ?  ?           ?   68.370     ?     ?     ?     ?  ?           1.000  
166  166  ?             ?       ?  ?           ?   55.250     ?     ?     ?     ?  ?           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   33  OD1  1  0.56  2.37  
2   49  NH1  1  0.56  2.37  
3   66  NH1  2  0.62  2.33  
4   68  OH   2  0.62  2.33  
5   74  NH2  3  0.61  2.34  
6  109  OE1  4  0.48  2.45  
7  111  NH1  4  0.48  2.45  
8  153  O    3  0.61  2.34  
#
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  129  C1   C2   1.41  1.36  10000  0.02  2.44  0.00  
2  129  O3   C3   1.46  1.37  10000  0.02  4.35  0.00  
3  129  C7   C8   1.41  1.37   1754  0.02  2.06  0.00  
4  129  C8   C11  1.53  1.49   1684  0.02  2.18  0.00  
5  129  C10  C9   1.41  1.36  10000  0.02  2.23  0.00  
6  129  C12  C11  1.53  1.47   1497  0.02  3.65  0.01  
#
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  129  C8   C11  C12  122.45  119.23  940  1.12   2.87  0.10  
2  129  C14  C13  C12  120.57  125.34  217  1.97  -2.42  0.26  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   8  0.789  0.162   0.029  
  2    2   8  0.931  0.170   0.034  
  3    3   7  0.954  0.168   0.313  
  4    4   7  0.942  0.154   0.032  
  5    5   5  0.982  0.128  -0.335  
  6    6   9  0.923  0.188   0.163  
  7    7   9  0.951  0.144  -0.555  
  8    8   7  0.957  0.170   0.169  
  9    9   9  0.950  0.179   0.041  
 10   10   4  0.971  0.095  -0.740  
 11   11   8  0.951  0.197   0.475  
 12   12   8  0.946  0.157   0.056  
 13   13   5  0.974  0.183   0.556  
 14   14  11  0.836  0.220   0.485  
 15   15  11  0.959  0.193   0.583  
 16   16   8  0.960  0.211   0.754  
 17   17   9  0.862  0.221   0.401  
 18   18   8  0.974  0.287   1.943  
 19   19   7  0.941  0.239   1.325  
 20   20   8  0.889  0.216   0.751  
 21   21   7  0.923  0.182   0.370  
 22   22   4  0.876  0.150   0.069  
 23   23   8  0.936  0.157  -0.080  
 24   24   8  0.915  0.225   0.988  
 25   25   9  0.790  0.253   0.799  
 26   26   5  0.978  0.199   0.815  
 27   27   8  0.958  0.178   0.202  
 28   28   7  0.976  0.164   0.069  
 29   29   9  0.905  0.220   0.599  
 30   30   8  0.973  0.178   0.399  
 31   31  12  0.958  0.147  -0.102  
 32   32   5  0.976  0.169   0.329  
 33   33   8  0.859  0.173   0.145  
 34   34   8  0.929  0.166   0.046  
 35   35   5  0.956  0.211   1.010  
 36   36   7  0.982  0.217   1.055  
 37   37   8  0.943  0.193   0.453  
 38   38   9  0.924  0.218   0.364  
 39   39   6  0.951  0.118  -0.505  
 40   40   7  0.890  0.174   0.406  
 41   41  11  0.943  0.153  -0.087  
 42   42   4  0.938  0.181   0.525  
 43   43   9  0.936  0.199   0.313  
 44   44   7  0.968  0.195   0.734  
 45   45   7  0.938  0.209   0.953  
 46   46   8  0.962  0.209   0.721  
 47   47  10  0.915  0.173   0.254  
 48   48   4  0.948  0.159   0.201  
 49   49  11  0.907  0.207   0.313  
 50   50   9  0.902  0.242   0.662  
 51   51   9  0.928  0.153  -0.313  
 52   52   8  0.963  0.203   0.620  
 53   53   5  0.990  0.147  -0.028  
 54   54   5  0.970  0.148  -0.011  
 55   55  10  0.968  0.152  -0.062  
 56   56  12  0.959  0.164   0.197  
 57   57  11  0.938  0.169  -0.191  
 58   58   9  0.889  0.211   0.155  
 59   59  14  0.899  0.184   0.667  
 60   60   8  0.933  0.159  -0.145  
 61   61   4  0.884  0.198   0.775  
 62   62   4  0.852  0.138  -0.107  
 63   63   4  0.861  0.211   0.966  
 64   64   5  0.834  0.119  -0.985  
 65   65   8  0.937  0.232   1.046  
 66   66  11  0.816  0.226   0.565  
 67   67   7  0.935  0.196   0.605  
 68   68  12  0.933  0.189   0.636  
 69   69   8  0.970  0.234   1.078  
 70   70   7  0.964  0.255   1.672  
 71   71   4  0.914  0.166   0.304  
 72   72   7  0.903  0.172   0.375  
 73   73   7  0.961  0.195   0.588  
 74   74  11  0.861  0.259   1.003  
 75   75   5  0.966  0.181   0.524  
 76   76   8  0.929  0.142  -0.264  
 77   77  10  0.826  0.210   0.811  
 78   78   8  0.916  0.244   1.233  
 79   79   4  0.967  0.138  -0.107  
 80   80   6  0.978  0.148   0.311  
 81   81   4  0.977  0.124  -0.313  
 82   82   7  0.945  0.163   0.179  
 83   83   8  0.951  0.207   0.873  
 84   84   8  0.976  0.241   1.192  
 85   85   8  0.953  0.206   0.622  
 86   86  11  0.929  0.249   0.870  
 87   87   9  0.927  0.170  -0.353  
 88   88   9  0.877  0.199   0.128  
 89   89  14  0.886  0.235   1.622  
 90   90   7  0.924  0.192   0.538  
 91   91  14  0.813  0.299   2.820  
 92   92   8  0.711  0.301   2.070  
 93   93   4  0.770  0.371   3.319  
 94   94   9  0.789  0.311   1.837  
 95   95   7  0.906  0.161   0.203  
 96   96   6  0.934  0.128  -0.085  
 97   97   5  0.961  0.140  -0.141  
 98   98   7  0.951  0.173   0.341  
 99   99   8  0.976  0.151  -0.165  
100  100   7  0.987  0.167   0.119  
101  101   8  0.984  0.164  -0.032  
102  102   8  0.956  0.225   0.931  
103  103   7  0.969  0.147  -0.216  
104  104   8  0.950  0.173   0.317  
105  105  11  0.883  0.202   0.247  
106  106  11  0.965  0.158  -0.003  
107  107   8  0.881  0.160  -0.038  
108  108   9  0.843  0.198   0.116  
109  109   9  0.956  0.133  -0.585  
110  110   4  0.955  0.134  -0.166  
111  111  11  0.947  0.194   0.141  
112  112   8  0.953  0.218   0.871  
113  113   9  0.949  0.148  -0.381  
114  114   7  0.963  0.158   0.097  
115  115   9  0.963  0.163  -0.319  
116  116   9  0.957  0.141  -0.476  
117  117  11  0.959  0.191   0.101  
118  118  12  0.973  0.165   0.214  
119  119  28  0.927  0.236   1.640  
120  120  28  0.927  0.236   1.640  
121  121   6  0.960  0.194   0.675  
122  122   6  0.960  0.194   0.675  
123  123   9  0.890  0.181  -0.096  
124  124   7  0.924  0.173   0.219  
125  125   8  0.895  0.159  -0.015  
126  126   8  0.886  0.159  -0.145  
127  127   6  0.863  0.270   2.727  
128  128   7  0.805  0.234   1.241  
129  129  17  0.914  0.209       ?  
130  130   1  0.601  0.437       ?  
131  131   1  0.821  0.478       ?  
132  132   1  0.900  0.442       ?  
133  133   1  0.828  0.570       ?  
134  134   1  0.741  0.535       ?  
135  135   1  0.933  0.272       ?  
136  136   1  0.741  0.336       ?  
137  137   1  0.941  0.324       ?  
138  138   1  0.930  0.348       ?  
139  139   1  0.658  0.396       ?  
140  140   1  0.451  0.410       ?  
141  141   1  0.946  0.432       ?  
142  142   1  0.601  0.242       ?  
143  143   1  0.820  0.330       ?  
144  144   1  0.349  0.366       ?  
145  145   1  0.562  0.455       ?  
146  146   1  0.639  0.458       ?  
147  147   1  0.640  0.450       ?  
148  148   1  0.815  0.374       ?  
149  149   1  0.574  0.433       ?  
150  150   1  0.876  0.456       ?  
151  151   1  0.676  0.665       ?  
152  152   1  0.861  0.411       ?  
153  153   1  0.696  0.328       ?  
154  154   1  0.805  0.362       ?  
155  155   1  0.415  0.222       ?  
156  156   1  0.303  0.546       ?  
157  157   1  0.809  0.304       ?  
158  158   1  0.917  0.536       ?  
159  159   1  0.607  0.408       ?  
160  160   1  0.564  0.390       ?  
161  161   1  0.938  0.354       ?  
162  162   1  0.837  0.484       ?  
163  163   1  0.913  0.595       ?  
164  164   1  0.733  0.504       ?  
165  165   1  0.378  0.493       ?  
166  166   1  0.919  0.154       ?  
#
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  
##
