data_4AZQ

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   4AZQ       
PDBE  EBI-52710  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    4AZQ
_pdbx_vrpt_summary.PDB_deposition_date         2012-06-26
_pdbx_vrpt_summary.PDB_revision_number         6
_pdbx_vrpt_summary.PDB_revision_date           2023-12-20
_pdbx_vrpt_summary.report_creation_date        2023-12-12:18:06
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "FATTY ACID-BINDING PROTEIN, EPIDERMAL"  
2  non-polymer  "2-hydroxy-1-(hydroxymethyl)ethyl icosanoate"  
3  non-polymer  "CHLORIDE ION"  
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  2.0  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
4  RSRZ_outliers_percent         
5  R_value_R_free                
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
 1  1  1   26.75  141614     ?     ?  
 2  2  1   23.55    9178  2.00  2.00  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    9054  2.00  2.00  
 5  1  3   60.43  138945     ?     ?  
 6  2  3   64.82    9053  2.00  2.00  
 7  1  4   21.98  127900     ?     ?  
 8  2  4   21.03    7900  2.00  2.00  
 9  1  5   27.11  130704     ?     ?  
10  2  5   20.49    8085  2.00  2.00  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A   60.43  
4  6  3  A  1  1  A   64.82  
5  7  4  A  1  1  A   21.98  
6  8  4  A  1  1  A   21.03  
#
_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      0.71
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.60
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1101
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1475
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       1.69
_pdbx_vrpt_summary_geometry.clashscore                     10.21
_pdbx_vrpt_summary_geometry.num_H_reduce                   1145
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1101
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.60
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1475
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.71
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 127.827
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            44.946
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         41.574
_pdbx_vrpt_summary_diffraction.I_over_sigma              4.88(1.99A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        10893
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.371
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.350
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.480
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.313
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.952
_pdbx_vrpt_summary_diffraction.DCC_R                     0.21
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.26
_pdbx_vrpt_summary_diffraction.EDS_R                     0.21
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.00
_pdbx_vrpt_summary_diffraction.EDS_res_low               25.59
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[42.774,42.774,39.390,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.081
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 5.51% 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         99.70
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      545
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.99
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     5.88
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        20.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.22
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.26
#
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_torsion_outliers
  1  1  1  A    3  HIS  A     0  .  ?        ?     ?  
  2  1  1  A    4  MET  A     1  .  ?        ?     ?  
  3  1  1  A    5  ALA  A     2  .  ?        ?     ?  
  4  1  1  A    6  SER  A     3  .  ?        ?     ?  
  5  1  1  A    7  LEU  A     4  .  ?        1     ?  
  6  1  1  A    8  LYS  A     5  .  ?        ?     ?  
  7  1  1  A    9  ASP  A     6  .  ?        1     ?  
  8  1  1  A   10  LEU  A     7  .  ?        ?     ?  
  9  1  1  A   11  GLU  A     8  .  ?        ?     ?  
 10  1  1  A   12  GLY  A     9  .  ?        ?     ?  
 11  1  1  A   13  LYS  A    10  .  ?        ?     ?  
 12  1  1  A   14  TRP  A    11  .  ?        1     ?  
 13  1  1  A   15  ARG  A    12  A  ?        ?     ?  
 14  1  1  A   15  ARG  A    12  B  ?        1     ?  
 15  1  1  A   16  LEU  A    13  .  ?        1     ?  
 16  1  1  A   17  MET  A    14  .  ?        ?     ?  
 17  1  1  A   18  GLU  A    15  .  ?        ?     ?  
 18  1  1  A   19  SER  A    16  .  ?        ?     ?  
 19  1  1  A   20  HIS  A    17  .  ?        ?     ?  
 20  1  1  A   21  GLY  A    18  .  ?        ?     ?  
 21  1  1  A   22  PHE  A    19  .  ?        ?     ?  
 22  1  1  A   23  GLU  A    20  .  ?        ?     ?  
 23  1  1  A   24  GLU  A    21  .  ?        ?     ?  
 24  1  1  A   25  TYR  A    22  .  ?        1     ?  
 25  1  1  A   26  MET  A    23  .  ?        ?     ?  
 26  1  1  A   27  LYS  A    24  .  ?        ?     ?  
 27  1  1  A   28  GLU  A    25  .  ?        ?     ?  
 28  1  1  A   29  LEU  A    26  .  ?        1     ?  
 29  1  1  A   30  GLY  A    27  .  ?        ?     ?  
 30  1  1  A   31  VAL  A    28  .  ?        ?     ?  
 31  1  1  A   32  GLY  A    29  .  ?        ?     ?  
 32  1  1  A   33  LEU  A    30  .  ?        1     ?  
 33  1  1  A   34  ALA  A    31  .  ?        ?     ?  
 34  1  1  A   35  LEU  A    32  .  ?        ?     ?  
 35  1  1  A   36  ARG  A    33  .  ?        ?     ?  
 36  1  1  A   37  LYS  A    34  .  ?        1     ?  
 37  1  1  A   38  MET  A    35  .  ?        ?     ?  
 38  1  1  A   39  ALA  A    36  .  ?        ?     ?  
 39  1  1  A   40  ALA  A    37  .  ?        ?     ?  
 40  1  1  A   41  MET  A    38  .  ?        ?     ?  
 41  1  1  A   42  ALA  A    39  .  ?        ?     ?  
 42  1  1  A   43  LYS  A    40  .  ?        2     ?  
 43  1  1  A   44  PRO  A    41  .  ?        ?     ?  
 44  1  1  A   45  ASP  A    42  .  ?        ?     ?  
 45  1  1  A   46  CYS  A    43  .  ?        ?     ?  
 46  1  1  A   47  ILE  A    44  .  ?        2     ?  
 47  1  1  A   48  ILE  A    45  .  ?        ?     ?  
 48  1  1  A   49  THR  A    46  .  ?        ?     ?  
 49  1  1  A   50  CYS  A    47  .  ?        ?     ?  
 50  1  1  A   51  ASP  A    48  .  ?        ?     ?  
 51  1  1  A   52  GLY  A    49  .  ?        ?     ?  
 52  1  1  A   53  ASN  A    50  .  ?        ?     ?  
 53  1  1  A   54  ASN  A    51  .  ?        ?     ?  
 54  1  1  A   55  ILE  A    52  .  ?        2     ?  
 55  1  1  A   56  THR  A    53  .  ?        ?     ?  
 56  1  1  A   57  VAL  A    54  .  ?        ?     ?  
 57  1  1  A   58  LYS  A    55  .  ?        ?     ?  
 58  1  1  A   59  THR  A    56  .  ?        2     ?  
 59  1  1  A   60  GLU  A    57  .  ?        ?     ?  
 60  1  1  A   61  SER  A    58  .  ?        ?     ?  
 61  1  1  A   62  THR  A    59  .  ?        ?     ?  
 62  1  1  A   63  VAL  A    60  .  ?        ?     ?  
 63  1  1  A   64  LYS  A    61  .  ?        ?     ?  
 64  1  1  A   65  THR  A    62  .  ?        ?     ?  
 65  1  1  A   66  THR  A    63  .  ?        1     ?  
 66  1  1  A   67  VAL  A    64  .  ?        ?     ?  
 67  1  1  A   68  PHE  A    65  .  ?        ?     ?  
 68  1  1  A   69  SER  A    66  .  ?        ?     ?  
 69  1  1  A   70  CYS  A    67  .  ?        ?     ?  
 70  1  1  A   71  ASN  A    68  .  ?        ?     ?  
 71  1  1  A   72  LEU  A    69  .  ?        1     ?  
 72  1  1  A   73  GLY  A    70  .  ?        ?     ?  
 73  1  1  A   74  GLU  A    71  .  ?        ?     ?  
 74  1  1  A   75  LYS  A    72  A  ?        ?     ?  
 75  1  1  A   75  LYS  A    72  B  ?        1     ?  
 76  1  1  A   76  PHE  A    73  .  ?        ?     ?  
 77  1  1  A   77  GLU  A    74  .  ?        ?     ?  
 78  1  1  A   78  GLU  A    75  .  ?        ?     ?  
 79  1  1  A   79  THR  A    76  .  ?        ?     ?  
 80  1  1  A   80  THR  A    77  .  ?        ?     ?  
 81  1  1  A   81  ALA  A    78  .  ?        1     ?  
 82  1  1  A   82  ASP  A    79  .  ?        1     ?  
 83  1  1  A   83  GLY  A    80  .  ?        ?     ?  
 84  1  1  A   84  ARG  A    81  .  ?        ?     ?  
 85  1  1  A   85  LYS  A    82  .  ?        ?     ?  
 86  1  1  A   86  THR  A    83  .  ?        ?     ?  
 87  1  1  A   87  GLU  A    84  .  ?        1     ?  
 88  1  1  A   88  THR  A    85  .  ?        ?     ?  
 89  1  1  A   89  VAL  A    86  A  ?        ?     ?  
 90  1  1  A   89  VAL  A    86  B  ?        ?     ?  
 91  1  1  A   90  CYS  A    87  .  ?        ?     ?  
 92  1  1  A   91  THR  A    88  .  ?        ?     ?  
 93  1  1  A   92  PHE  A    89  .  ?        ?     ?  
 94  1  1  A   93  GLN  A    90  .  ?        ?     ?  
 95  1  1  A   94  ASP  A    91  .  ?        ?     ?  
 96  1  1  A   95  GLY  A    92  .  ?        ?     ?  
 97  1  1  A   96  ALA  A    93  .  ?        ?     ?  
 98  1  1  A   97  LEU  A    94  .  ?        ?     ?  
 99  1  1  A   98  VAL  A    95  .  ?        ?     ?  
100  1  1  A   99  GLN  A    96  .  ?        ?     ?  
101  1  1  A  100  HIS  A    97  .  ?        ?     ?  
102  1  1  A  101  GLN  A    98  .  ?        ?     ?  
103  1  1  A  102  GLN  A    99  .  ?        ?     ?  
104  1  1  A  103  TRP  A   100  .  ?        ?     ?  
105  1  1  A  104  ASP  A   101  .  ?        ?     ?  
106  1  1  A  105  GLY  A   102  .  ?        ?     ?  
107  1  1  A  106  LYS  A   103  .  ?        ?     ?  
108  1  1  A  107  GLU  A   104  .  ?        ?     ?  
109  1  1  A  108  SER  A   105  .  ?        ?     ?  
110  1  1  A  109  THR  A   106  .  ?        ?     ?  
111  1  1  A  110  ILE  A   107  .  ?        ?     ?  
112  1  1  A  111  THR  A   108  .  ?        ?     ?  
113  1  1  A  112  ARG  A   109  .  ?        2     ?  
114  1  1  A  113  LYS  A   110  .  ?        4     ?  
115  1  1  A  114  LEU  A   111  .  ?        1     ?  
116  1  1  A  115  LYS  A   112  .  ?        4     ?  
117  1  1  A  116  ASP  A   113  .  ?        ?     ?  
118  1  1  A  117  GLY  A   114  .  ?        ?     ?  
119  1  1  A  118  LYS  A   115  .  ?        ?     ?  
120  1  1  A  119  MET  A   116  .  ?        ?     ?  
121  1  1  A  120  ILE  A   117  .  ?        ?     ?  
122  1  1  A  121  VAL  A   118  .  ?        ?     ?  
123  1  1  A  122  GLU  A   119  .  ?        ?     ?  
124  1  1  A  123  CYS  A   120  .  ?        ?     ?  
125  1  1  A  124  VAL  A   121  .  ?        ?     ?  
126  1  1  A  125  MET  A   122  .  ?        ?     ?  
127  1  1  A  126  ASN  A   123  .  ?        ?     ?  
128  1  1  A  127  ASN  A   124  .  ?        ?     ?  
129  1  1  A  128  ALA  A   125  .  ?        ?     ?  
130  1  1  A  129  THR  A   126  .  ?        ?     ?  
131  1  1  A  130  CYS  A   127  .  ?        ?     ?  
132  1  1  A  131  THR  A   128  .  ?        ?     ?  
133  1  1  A  132  ARG  A   129  .  ?        ?     ?  
134  1  1  A  133  VAL  A   130  .  ?        ?     ?  
135  1  1  A  134  TYR  A   131  .  ?        1     ?  
136  1  1  A  135  GLU  A   132  .  ?        ?     ?  
137  1  1  A  136  LYS  A   133  .  ?        ?     ?  
138  1  1  A  137  VAL  A   134  .  ?        ?     ?  
139  1  1  A  138  GLN  A   135  .  ?        ?     ?  
140  1  2  B    .  G2A  A  1136  .  ?       11    15  
141  1  3  C    .  CL   A  1137  .  ?        ?     ?  
142  1  4  D    .  HOH  A  2001  .  ?        ?     ?  
143  1  4  D    .  HOH  A  2002  .  ?        ?     ?  
144  1  4  D    .  HOH  A  2003  .  ?        ?     ?  
145  1  4  D    .  HOH  A  2004  .  ?        ?     ?  
146  1  4  D    .  HOH  A  2005  .  ?        ?     ?  
147  1  4  D    .  HOH  A  2006  .  ?        ?     ?  
148  1  4  D    .  HOH  A  2007  .  ?        ?     ?  
149  1  4  D    .  HOH  A  2008  .  ?        ?     ?  
150  1  4  D    .  HOH  A  2009  .  ?        ?     ?  
151  1  4  D    .  HOH  A  2010  .  ?        ?     ?  
152  1  4  D    .  HOH  A  2011  .  ?        ?     ?  
153  1  4  D    .  HOH  A  2012  .  ?        ?     ?  
154  1  4  D    .  HOH  A  2013  .  ?        ?     ?  
155  1  4  D    .  HOH  A  2014  .  ?        ?     ?  
156  1  4  D    .  HOH  A  2015  .  ?        ?     ?  
157  1  4  D    .  HOH  A  2016  .  ?        ?     ?  
158  1  4  D    .  HOH  A  2017  .  ?        ?     ?  
159  1  4  D    .  HOH  A  2018  .  ?        ?     ?  
160  1  4  D    .  HOH  A  2019  .  ?        ?     ?  
161  1  4  D    .  HOH  A  2020  .  ?        ?     ?  
162  1  4  D    .  HOH  A  2021  .  ?        ?     ?  
163  1  4  D    .  HOH  A  2022  .  ?        ?     ?  
164  1  4  D    .  HOH  A  2023  .  ?        ?     ?  
165  1  4  D    .  HOH  A  2024  .  ?        ?     ?  
166  1  4  D    .  HOH  A  2025  .  ?        ?     ?  
167  1  4  D    .  HOH  A  2026  .  ?        ?     ?  
168  1  4  D    .  HOH  A  2027  .  ?        ?     ?  
169  1  4  D    .  HOH  A  2028  .  ?        ?     ?  
170  1  4  D    .  HOH  A  2029  .  ?        ?     ?  
171  1  4  D    .  HOH  A  2030  .  ?        ?     ?  
172  1  4  D    .  HOH  A  2031  .  ?        ?     ?  
173  1  4  D    .  HOH  A  2032  .  ?        ?     ?  
174  1  4  D    .  HOH  A  2033  .  ?        ?     ?  
175  1  4  D    .  HOH  A  2034  .  ?        ?     ?  
176  1  4  D    .  HOH  A  2035  .  ?        ?     ?  
177  1  4  D    .  HOH  A  2036  .  ?        ?     ?  
178  1  4  D    .  HOH  A  2037  .  ?        ?     ?  
179  1  4  D    .  HOH  A  2038  .  ?        ?     ?  
180  1  4  D    .  HOH  A  2039  .  ?        ?     ?  
181  1  4  D    .  HOH  A  2040  .  ?        ?     ?  
182  1  4  D    .  HOH  A  2041  .  ?        ?     ?  
183  1  4  D    .  HOH  A  2042  .  ?        ?     ?  
184  1  4  D    .  HOH  A  2043  .  ?        ?     ?  
185  1  4  D    .  HOH  A  2044  .  ?        ?     ?  
186  1  4  D    .  HOH  A  2045  .  ?        ?     ?  
187  1  4  D    .  HOH  A  2046  .  ?        ?     ?  
188  1  4  D    .  HOH  A  2047  .  ?        ?     ?  
189  1  4  D    .  HOH  A  2048  .  ?        ?     ?  
190  1  4  D    .  HOH  A  2049  .  ?        ?     ?  
191  1  4  D    .  HOH  A  2050  .  ?        ?     ?  
192  1  4  D    .  HOH  A  2051  .  ?        ?     ?  
193  1  4  D    .  HOH  A  2052  .  ?        ?     ?  
194  1  4  D    .  HOH  A  2053  .  ?        ?     ?  
195  1  4  D    .  HOH  A  2054  .  ?        ?     ?  
196  1  4  D    .  HOH  A  2055  .  ?        ?     ?  
197  1  4  D    .  HOH  A  2056  .  ?        ?     ?  
198  1  4  D    .  HOH  A  2057  .  ?        ?     ?  
199  1  4  D    .  HOH  A  2058  .  ?        ?     ?  
200  1  4  D    .  HOH  A  2059  .  ?        ?     ?  
201  1  4  D    .  HOH  A  2060  .  ?        ?     ?  
202  1  4  D    .  HOH  A  2061  .  ?        ?     ?  
203  1  4  D    .  HOH  A  2062  .  ?        ?     ?  
204  1  4  D    .  HOH  A  2063  .  ?        ?     ?  
205  1  4  D    .  HOH  A  2064  .  ?        ?     ?  
206  1  4  D    .  HOH  A  2065  .  ?        ?     ?  
207  1  4  D    .  HOH  A  2066  .  ?        ?     ?  
208  1  4  D    .  HOH  A  2067  .  ?        ?     ?  
209  1  4  D    .  HOH  A  2068  .  ?        ?     ?  
#
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       ?       ?  ?           9  86.110    11  0.60    15  0.50  molprobity  1.000  
  2    2  ttm       -86.3   133.9  Favored     9  73.430     8  0.66    10  0.70  molprobity  1.000  
  3    3  ?         -68.6   155.6  Favored     5  60.040     5  0.12     7  0.35  molprobity  1.000  
  4    4  p        -114.5   171.5  Favored     5  54.010     6  0.41     8  0.45  molprobity  1.000  
  5    5  tp        -59.8   -37.1  Favored    11  45.380     8  0.31    11  1.34  molprobity  1.000  
  6    6  tptt      -63.9   -29.3  Favored    13  48.040     9  0.36    11  0.50  molprobity  1.000  
  7    7  m-20      -60.2   -20.6  Favored     4  47.760     8  0.52    11  0.81  molprobity  1.000  
  8    8  mt        -84.5   -11.3  Favored    11  38.060     8  0.38    11  0.73  molprobity  1.000  
  9    9  tt0       -70.4   137.4  Favored     6  43.020     9  0.43    12  0.62  molprobity  1.000  
 10   10  ?         140.7  -174.8  Favored     3  39.470     4  0.64     5  0.91  molprobity  1.000  
 11   11  tttp     -108.3   120.3  Favored    13  44.190     9  0.86    11  0.75  molprobity  1.000  
 12   12  m95      -122.0   141.2  Favored    10  34.880    16  0.45    23  0.41  molprobity  1.000  
 13   13  ttm180   -120.1   134.2  Favored    13  36.370    11  0.39    14  0.97  molprobity  1.000  
 14   14  ttm180   -120.1   134.2  Favored    13  36.370    11  0.39    14  0.97  molprobity  1.000  
 15   15  tp        -64.8   122.5  Favored    11  36.750     8  0.35    11  0.71  molprobity  1.000  
 16   16  mmt      -113.5   -23.9  Favored     9  47.330     8  0.39    10  0.64  molprobity  1.000  
 17   17  mt-10    -152.3   143.9  Favored     6  45.000     9  0.37    12  0.89  molprobity  0.833  
 18   18  t        -144.3   135.9  Favored     5  42.190     6  0.31     8  0.43  molprobity  1.000  
 19   19  m80      -138.2   129.2  Favored     7  44.200    11  0.20    15  0.39  molprobity  0.750  
 20   20  ?          78.3    13.7  Favored     3  41.840     4  0.14     5  0.38  molprobity  1.000  
 21   21  t80       -68.9   -46.7  Favored     9  41.660    12  1.02    16  0.37  molprobity  1.000  
 22   22  tp10      -52.2   -50.8  Favored     6  48.360     9  0.52    12  0.31  molprobity  0.778  
 23   23  mp0       -60.4   -41.8  Favored     6  49.980     9  0.97    12  0.57  molprobity  1.000  
 24   24  t80       -63.6   -48.8  Favored     9  38.800    13  0.63    18  0.43  molprobity  1.000  
 25   25  mtm       -60.7   -33.4  Favored     9  41.250     8  0.39    10  0.50  molprobity  1.000  
 26   26  mttp      -60.6   -47.1  Favored    13  50.920     9  0.50    11  0.42  molprobity  1.000  
 27   27  tp10      -61.0   -35.1  Favored     6  45.430     9  0.89    12  0.69  molprobity  1.000  
 28   28  mt        -70.1   -21.9  Favored    11  41.430     8  0.40    11  1.04  molprobity  1.000  
 29   29  ?         107.9     4.5  Favored     3  47.890     4  0.40     5  0.27  molprobity  1.000  
 30   30  t         -67.8   121.6  Favored     9  46.820     7  0.53    10  0.41  molprobity  1.000  
 31   31  ?         -66.8   162.9  Favored     3  52.820     4  0.58     5  0.36  molprobity  1.000  
 32   32  tp        -49.9   -51.9  Favored    11  58.910     8  0.46    11  0.51  molprobity  1.000  
 33   33  ?         -53.9   -50.4  Favored     5  59.880     5  0.45     7  0.39  molprobity  1.000  
 34   34  mt        -73.9   -28.0  Favored    11  54.880     8  0.55    11  1.51  molprobity  1.000  
 35   35  mtm-85    -61.2   -48.5  Favored    13  48.020    11  0.58    14  0.75  molprobity  1.000  
 36   36  mttt      -66.7   -32.1  Favored    13  60.210     9  0.31    11  0.31  molprobity  0.833  
 37   37  ttp       -69.9   -42.4  Favored     9  64.510     8  0.36    10  0.86  molprobity  1.000  
 38   38  ?         -71.8   -28.0  Favored     5  56.210     5  0.24     7  0.28  molprobity  1.000  
 39   39  ?         -78.6   -29.7  Favored     5  62.670     5  0.29     7  0.35  molprobity  1.000  
 40   40  ptt?      -86.0    -6.7  Favored     9  75.740     8  0.67    10  0.77  molprobity  1.000  
 41   41  ?         -74.5   -29.3  Favored     5  66.750     5  0.50     7  0.85  molprobity  1.000  
 42   42  tttp       27.2    68.4  Allowed    13  64.830     9  0.66    12  0.70  molprobity  1.000  
 43   43  Cg_endo   -74.2  -174.6  Allowed     7  57.000     8  0.64    11  1.06  molprobity  1.000  
 44   44  OUTLIER  -107.6   155.2  Favored     4  54.580     8  0.66    11  1.06  molprobity  1.000  
 45   45  t        -122.8   114.8  Favored     5  44.250     6  0.82     8  0.96  molprobity  1.000  
 46   46  mp       -103.1   123.5  Favored    11  43.390     8  0.32    11  1.03  molprobity  1.000  
 47   47  mt       -120.2   130.0  Favored    11  37.360     8  0.63    11  0.50  molprobity  1.000  
 48   48  p        -122.6   143.4  Favored     7  41.990     7  0.40    10  0.88  molprobity  1.000  
 49   49  m        -131.3    90.8  Favored     5  44.750     6  0.76     8  0.87  molprobity  1.000  
 50   50  m-20      -91.2    84.3  Favored     4  50.510     8  0.93    11  0.63  molprobity  0.925  
 51   51  ?          65.3  -127.9  Favored     3  50.410     4  0.46     5  1.10  molprobity  1.000  
 52   52  m-20      -96.0    11.3  Favored     6  51.350     8  0.88    11  0.71  molprobity  1.000  
 53   53  t30       -83.1   107.6  Favored     6  38.300     8  0.73    11  0.57  molprobity  1.000  
 54   54  mt       -111.0   127.6  Favored    11  34.740     8  0.35    11  0.63  molprobity  1.000  
 55   55  m        -120.6   129.6  Favored     7  34.110     7  0.48    10  0.68  molprobity  1.000  
 56   56  t        -124.2   112.6  Favored     9  34.240     7  0.56    10  0.72  molprobity  1.000  
 57   57  tttt     -109.5   119.0  Favored    13  43.910     9  0.34    11  0.73  molprobity  1.000  
 58   58  m        -105.9   118.5  Favored     7  42.380     7  0.48    10  0.60  molprobity  1.000  
 59   59  mt-10    -118.1   125.8  Favored     6  46.510     9  0.77    12  1.16  molprobity  1.000  
 60   60  p        -146.1   173.5  Favored     5  47.000     6  0.61     8  0.64  molprobity  1.000  
 61   61  p         -80.1    -9.9  Favored     7  55.560     7  0.33    10  0.73  molprobity  1.000  
 62   62  t         -97.0   -43.7  Favored     9  58.730     7  0.32    10  0.56  molprobity  1.000  
 63   63  tttp     -156.5   146.9  Favored    13  55.950     9  0.39    11  0.51  molprobity  1.000  
 64   64  m        -123.9   129.1  Favored     7  51.260     7  0.51    10  0.36  molprobity  1.000  
 65   65  p        -118.3   142.3  Favored     7  46.270     7  0.47    10  0.66  molprobity  1.000  
 66   66  t        -135.6   129.9  Favored     9  41.400     7  0.74    10  1.02  molprobity  1.000  
 67   67  p90      -122.4   153.4  Favored     9  35.230    12  0.91    16  0.85  molprobity  1.000  
 68   68  t        -138.1   124.7  Favored     5  36.350     6  0.51     8  0.51  molprobity  1.000  
 69   69  p        -138.9   167.7  Favored     5  32.450     6  0.54     8  0.55  molprobity  1.000  
 70   70  m-20     -103.0   136.2  Favored     6  32.310     8  0.58    11  0.54  molprobity  1.000  
 71   71  tp        -52.3   128.8  Favored    11  29.990     8  0.26    11  0.89  molprobity  1.000  
 72   72  ?          80.0    -1.0  Favored     3  27.090     4  0.50     5  0.72  molprobity  1.000  
 73   73  mt-10    -102.8   122.6  Favored     6  33.270     9  0.40    12  0.60  molprobity  1.000  
 74   74  ttpt      -63.7   141.6  Favored    13  32.650     9  0.28    11  0.35  molprobity  1.000  
 75   75  ttpt      -63.7   141.6  Favored    13  32.650     9  0.28    11  0.35  molprobity  1.000  
 76   76  p90      -143.8   165.4  Favored     9  31.810    12  0.59    16  0.41  molprobity  1.000  
 77   77  mm-40     -91.3   122.8  Favored     6  41.650     9  0.83    12  0.90  molprobity  1.000  
 78   78  tt0      -112.6   140.4  Favored     6  33.200     9  0.47    12  0.64  molprobity  1.000  
 79   79  m        -104.3   117.0  Favored     7  39.300     7  0.49    10  1.10  molprobity  1.000  
 80   80  p         -83.2   166.8  Favored     7  37.570     7  0.45    10  0.59  molprobity  1.000  
 81   81  ?         -59.6   -34.3  Favored     5  41.470     5  0.30     7  0.41  molprobity  1.000  
 82   82  p-10      -81.8    -1.4  Favored     4  46.130     8  0.25    11  0.51  molprobity  1.000  
 83   83  ?          93.2    13.0  Favored     3  46.000     4  0.25     5  0.80  molprobity  1.000  
 84   84  mtm180    -74.4   144.1  Favored    13  42.290    11  0.35    14  0.78  molprobity  1.000  
 85   85  mmmt     -101.7   104.8  Favored    13  46.550     9  0.42    11  0.67  molprobity  1.000  
 86   86  p        -111.4   165.1  Favored     7  34.770     7  0.38    10  0.85  molprobity  1.000  
 87   87  mt-10    -103.1   122.9  Favored     6  40.340     9  0.46    12  0.82  molprobity  1.000  
 88   88  m        -125.9   142.8  Favored     7  30.000     7  0.78    10  0.52  molprobity  1.000  
 89   89  p        -131.4   126.2  Favored     9  27.530     7  0.73    10  0.76  molprobity  1.000  
 90   90  p        -131.4   126.2  Favored     9  27.530     7  0.73    10  0.76  molprobity  1.000  
 91   91  m         -98.9   132.2  Favored     5  26.750     6  0.28     8  0.76  molprobity  1.000  
 92   92  p        -129.6   168.2  Favored     7  27.250     7  0.76    10  0.58  molprobity  1.000  
 93   93  t80      -122.2   116.1  Favored     9  32.990    12  0.54    16  0.65  molprobity  1.000  
 94   94  mt-30    -140.2   116.1  Favored     8  32.940     9  1.86    12  1.05  molprobity  1.000  
 95   95  m-20       54.9    49.9  Favored     4  40.660     8  0.68    11  0.67  molprobity  1.000  
 96   96  ?          77.5     2.3  Favored     3  36.440     4  0.46     5  0.78  molprobity  1.000  
 97   97  ?        -118.0   140.5  Favored     5  31.450     5  0.63     7  0.50  molprobity  1.000  
 98   98  tp        -79.4   125.0  Favored    11  28.010     8  0.46    11  0.66  molprobity  1.000  
 99   99  t        -115.9   123.4  Favored     9  27.530     7  0.67    10  0.51  molprobity  1.000  
100  100  tt0      -118.6   105.8  Favored     8  29.000     9  0.51    12  0.74  molprobity  1.000  
101  101  t-80      -97.7   122.8  Favored     7  33.310    11  1.04    15  1.15  molprobity  1.000  
102  102  mt-30    -113.7   135.4  Favored     8  32.480     9  0.30    12  0.48  molprobity  1.000  
103  103  mt-30    -127.2   134.5  Favored     8  45.620     9  0.40    12  0.43  molprobity  1.000  
104  104  p90      -155.6   130.3  Favored    10  44.020    16  0.55    23  0.24  molprobity  1.000  
105  105  m-20       59.8    37.5  Favored     4  60.080     8  0.20    11  0.60  molprobity  1.000  
106  106  ?          67.5    11.3  Favored     3  55.740     4  0.58     5  0.43  molprobity  1.000  
107  107  mttp     -102.3   161.4  Favored    13  55.620     9  0.32    11  0.54  molprobity  1.000  
108  108  pt-20    -147.2   150.3  Favored     6  45.800     9  0.63    12  0.61  molprobity  1.000  
109  109  t        -146.8   149.0  Favored     5  37.090     6  0.62     8  0.67  molprobity  1.000  
110  110  m        -124.3   135.8  Favored     7  34.500     7  0.43    10  0.47  molprobity  1.000  
111  111  mt       -116.5   122.1  Favored    11  31.920     8  0.45    11  0.59  molprobity  1.000  
112  112  p        -116.2   139.7  Favored     7  32.430     7  0.35    10  0.79  molprobity  1.000  
113  113  mtt85    -125.0   127.0  Favored    13  30.330    11  0.73    14  0.83  molprobity  1.000  
114  114  pttm     -148.8   150.2  Favored    13  40.370     9  0.81    11  0.66  molprobity  1.000  
115  115  tp        -85.4   118.8  Favored    11  40.490     8  0.38    11  0.69  molprobity  1.000  
116  116  mttt     -126.0   122.4  Favored    13  46.860     9  0.77    11  0.95  molprobity  1.000  
117  117  t0         54.9    42.1  Favored     4  46.790     8  0.44    11  0.51  molprobity  1.000  
118  118  ?          75.8    -4.7  Favored     3  40.050     4  0.44     5  0.76  molprobity  1.000  
119  119  mttt     -105.8   155.6  Favored    13  37.240     9  0.42    11  0.59  molprobity  1.000  
120  120  ttp       -95.0   117.3  Favored     9  31.390     8  0.44    10  0.90  molprobity  1.000  
121  121  mm        -98.5   122.6  Favored    11  32.640     8  0.47    11  0.64  molprobity  1.000  
122  122  t        -114.4   112.2  Favored     9  31.860     7  0.30    10  0.66  molprobity  1.000  
123  123  mt-10    -107.8   125.1  Favored     6  42.480     9  0.69    12  0.37  molprobity  1.000  
124  124  m        -114.0   131.8  Favored     5  38.910     6  0.63     8  0.41  molprobity  1.000  
125  125  t        -128.3   135.4  Favored     9  41.290     7  0.51    10  0.44  molprobity  1.000  
126  126  ttt      -146.9   122.9  Favored     9  47.340     8  0.52    10  0.88  molprobity  1.000  
127  127  m-20       51.4  -126.5  Favored     6  54.330     8  2.15    11  0.91  molprobity  1.000  
128  128  m-20      -89.1     5.1  Favored     6  62.310     8  0.43    11  0.46  molprobity  1.000  
129  129  ?         -98.2   122.1  Favored     5  50.390     5  0.39     7  0.38  molprobity  1.000  
130  130  m        -124.7   140.9  Favored     7  48.070     7  0.51    10  0.86  molprobity  1.000  
131  131  t        -126.8   138.2  Favored     5  42.380     6  0.75     8  0.47  molprobity  1.000  
132  132  m        -118.7   125.7  Favored     7  39.790     7  0.39    10  0.66  molprobity  1.000  
133  133  mtp85    -118.1   134.9  Favored    13  38.680    11  0.48    14  1.66  molprobity  1.000  
134  134  t        -109.2   126.3  Favored     9  34.750     7  0.46    10  0.75  molprobity  1.000  
135  135  m-85     -113.4   142.9  Favored     9  33.570    13  0.38    18  0.41  molprobity  1.000  
136  136  mt-10    -115.5   156.3  Favored     6  40.490     9  0.29    12  0.48  molprobity  1.000  
137  137  tptm      -74.1   132.9  Favored    13  44.030     9  0.38    11  0.68  molprobity  1.000  
138  138  t         -77.2   135.1  Favored     9  47.370     7  0.45    10  0.72  molprobity  1.000  
139  139  mm-40         ?       ?  ?           8  59.320     8  0.47     9  0.49  molprobity  1.000  
140  140  ?             ?       ?  ?          46  51.220    26  0.61    27  0.82  mogul       0.700  
141  141  ?             ?       ?  ?           ?  46.240     ?     ?     ?     ?  ?           0.700  
142  142  ?             ?       ?  ?           ?  67.780     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?  72.010     ?     ?     ?     ?  ?           1.000  
144  144  ?             ?       ?  ?           ?  58.140     ?     ?     ?     ?  ?           1.000  
145  145  ?             ?       ?  ?           ?  47.610     ?     ?     ?     ?  ?           1.000  
146  146  ?             ?       ?  ?           ?  53.270     ?     ?     ?     ?  ?           1.000  
147  147  ?             ?       ?  ?           ?  69.670     ?     ?     ?     ?  ?           1.000  
148  148  ?             ?       ?  ?           ?  55.450     ?     ?     ?     ?  ?           1.000  
149  149  ?             ?       ?  ?           ?  61.030     ?     ?     ?     ?  ?           1.000  
150  150  ?             ?       ?  ?           ?  44.270     ?     ?     ?     ?  ?           1.000  
151  151  ?             ?       ?  ?           ?  65.400     ?     ?     ?     ?  ?           1.000  
152  152  ?             ?       ?  ?           ?  50.860     ?     ?     ?     ?  ?           1.000  
153  153  ?             ?       ?  ?           ?  40.580     ?     ?     ?     ?  ?           1.000  
154  154  ?             ?       ?  ?           ?  40.790     ?     ?     ?     ?  ?           1.000  
155  155  ?             ?       ?  ?           ?  42.040     ?     ?     ?     ?  ?           1.000  
156  156  ?             ?       ?  ?           ?  56.830     ?     ?     ?     ?  ?           1.000  
157  157  ?             ?       ?  ?           ?  67.980     ?     ?     ?     ?  ?           1.000  
158  158  ?             ?       ?  ?           ?  69.510     ?     ?     ?     ?  ?           1.000  
159  159  ?             ?       ?  ?           ?  53.280     ?     ?     ?     ?  ?           1.000  
160  160  ?             ?       ?  ?           ?  43.880     ?     ?     ?     ?  ?           1.000  
161  161  ?             ?       ?  ?           ?  38.430     ?     ?     ?     ?  ?           1.000  
162  162  ?             ?       ?  ?           ?  48.840     ?     ?     ?     ?  ?           1.000  
163  163  ?             ?       ?  ?           ?  55.940     ?     ?     ?     ?  ?           1.000  
164  164  ?             ?       ?  ?           ?  69.970     ?     ?     ?     ?  ?           1.000  
165  165  ?             ?       ?  ?           ?  56.740     ?     ?     ?     ?  ?           1.000  
166  166  ?             ?       ?  ?           ?  64.090     ?     ?     ?     ?  ?           1.000  
167  167  ?             ?       ?  ?           ?  46.230     ?     ?     ?     ?  ?           1.000  
168  168  ?             ?       ?  ?           ?  46.830     ?     ?     ?     ?  ?           1.000  
169  169  ?             ?       ?  ?           ?  63.260     ?     ?     ?     ?  ?           1.000  
170  170  ?             ?       ?  ?           ?  40.480     ?     ?     ?     ?  ?           1.000  
171  171  ?             ?       ?  ?           ?  28.810     ?     ?     ?     ?  ?           1.000  
172  172  ?             ?       ?  ?           ?  26.210     ?     ?     ?     ?  ?           1.000  
173  173  ?             ?       ?  ?           ?  43.170     ?     ?     ?     ?  ?           1.000  
174  174  ?             ?       ?  ?           ?  48.120     ?     ?     ?     ?  ?           1.000  
175  175  ?             ?       ?  ?           ?  60.270     ?     ?     ?     ?  ?           1.000  
176  176  ?             ?       ?  ?           ?  41.620     ?     ?     ?     ?  ?           0.500  
177  177  ?             ?       ?  ?           ?  50.490     ?     ?     ?     ?  ?           1.000  
178  178  ?             ?       ?  ?           ?  57.530     ?     ?     ?     ?  ?           1.000  
179  179  ?             ?       ?  ?           ?  69.460     ?     ?     ?     ?  ?           1.000  
180  180  ?             ?       ?  ?           ?  47.230     ?     ?     ?     ?  ?           1.000  
181  181  ?             ?       ?  ?           ?  47.310     ?     ?     ?     ?  ?           1.000  
182  182  ?             ?       ?  ?           ?  33.760     ?     ?     ?     ?  ?           1.000  
183  183  ?             ?       ?  ?           ?  68.390     ?     ?     ?     ?  ?           1.000  
184  184  ?             ?       ?  ?           ?  48.220     ?     ?     ?     ?  ?           1.000  
185  185  ?             ?       ?  ?           ?  48.990     ?     ?     ?     ?  ?           1.000  
186  186  ?             ?       ?  ?           ?  38.050     ?     ?     ?     ?  ?           1.000  
187  187  ?             ?       ?  ?           ?  55.260     ?     ?     ?     ?  ?           1.000  
188  188  ?             ?       ?  ?           ?  30.470     ?     ?     ?     ?  ?           1.000  
189  189  ?             ?       ?  ?           ?  50.800     ?     ?     ?     ?  ?           1.000  
190  190  ?             ?       ?  ?           ?  60.410     ?     ?     ?     ?  ?           1.000  
191  191  ?             ?       ?  ?           ?  54.510     ?     ?     ?     ?  ?           1.000  
192  192  ?             ?       ?  ?           ?  33.260     ?     ?     ?     ?  ?           1.000  
193  193  ?             ?       ?  ?           ?  48.650     ?     ?     ?     ?  ?           1.000  
194  194  ?             ?       ?  ?           ?  44.860     ?     ?     ?     ?  ?           1.000  
195  195  ?             ?       ?  ?           ?  41.720     ?     ?     ?     ?  ?           1.000  
196  196  ?             ?       ?  ?           ?  40.480     ?     ?     ?     ?  ?           1.000  
197  197  ?             ?       ?  ?           ?  42.620     ?     ?     ?     ?  ?           1.000  
198  198  ?             ?       ?  ?           ?  40.110     ?     ?     ?     ?  ?           1.000  
199  199  ?             ?       ?  ?           ?  70.350     ?     ?     ?     ?  ?           1.000  
200  200  ?             ?       ?  ?           ?  40.900     ?     ?     ?     ?  ?           1.000  
201  201  ?             ?       ?  ?           ?  58.210     ?     ?     ?     ?  ?           1.000  
202  202  ?             ?       ?  ?           ?  48.140     ?     ?     ?     ?  ?           1.000  
203  203  ?             ?       ?  ?           ?  40.090     ?     ?     ?     ?  ?           1.000  
204  204  ?             ?       ?  ?           ?  66.650     ?     ?     ?     ?  ?           1.000  
205  205  ?             ?       ?  ?           ?  55.420     ?     ?     ?     ?  ?           1.000  
206  206  ?             ?       ?  ?           ?  55.620     ?     ?     ?     ?  ?           1.000  
207  207  ?             ?       ?  ?           ?  54.690     ?     ?     ?     ?  ?           1.000  
208  208  ?             ?       ?  ?           ?  67.410     ?     ?     ?     ?  ?           1.000  
209  209  ?             ?       ?  ?           ?  52.450     ?     ?     ?     ?  ?           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    5  HD21   1  0.75  1.66  
 2    7  HB3    2  0.45  1.98  
 3   12  HB3    3  0.43  2.01  
 4   14  NH1    4  0.83  2.10  
 5   15  O      5  0.45  2.17  
 6   24  CE2    6  0.54  2.42  
 7   28  HD11   6  0.54  2.42  
 8   32  HD11   7  0.45  1.99  
 9   36  HE3    7  0.45  1.99  
10   42  O      4  0.83  2.10  
11   42  HE3    5  0.45  2.17  
12   46  HD12   8  0.47  2.29  
13   46  N      8  0.47  2.29  
14   54  HD11   1  0.75  1.66  
15   54  CD1    9  0.46  2.45  
16   58  OG1   10  0.73  1.88  
17   58  OG1   11  0.51  2.57  
18   65  HG21  12  0.52  1.90  
19   71  HD13   9  0.46  2.45  
20   75  HD3   13  0.49  1.94  
21   81  HB2   12  0.52  1.90  
22   82  HB3   14  0.45  1.97  
23   87  HB3   13  0.49  1.94  
24  113  HH21  15  0.63  1.61  
25  113  NH2   16  0.45  2.30  
26  114  HE2   17  0.91  1.51  
27  114  HE2   18  0.89  2.02  
28  114  HE2   19  0.63  1.80  
29  114  CE    20  0.64  2.25  
30  115  HD22   2  0.45  1.98  
31  116  HE2   17  0.91  1.51  
32  116  HE2   20  0.64  2.25  
33  116  CE    18  0.89  2.02  
34  116  HE3   19  0.63  1.80  
35  135  HB3    3  0.43  2.01  
36  140  H231  10  0.73  1.88  
37  140  H162  21  0.70  1.72  
38  140  H162  22  0.41  2.46  
39  140  H111  21  0.70  1.72  
40  140  H111  23  0.52  1.91  
41  140  HAS2  15  0.63  1.61  
42  140  HAS2  16  0.45  2.30  
43  140  H191  23  0.52  1.91  
44  140  C23   11  0.51  2.57  
45  140  H091  14  0.45  1.97  
46  140  C11   22  0.41  2.46  
#
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  140  O01  C01  O03  CBA   -64.01   57.19   1318   5.72   9.59  0.08  
 2  140  C02  C01  O03  CBA   121.14   51.90   1053   5.53   4.29  0.19  
 3  140  C01  C02  C03  C04  -140.85   43.07   3649  19.33   1.24  0.44  
 4  140  CAS  CBA  O03  C01   -37.90   79.74    147  33.51   2.09  2.04  
 5  140  C03  C04  C05  C06    91.87   72.79  10000  21.32   0.06  1.32  
 6  140  C05  C06  C07  C08    93.02   71.97  10000  20.64   0.05  1.23  
 7  140  C06  C07  C08  C09   125.55   49.00  10000   9.45   0.11  0.77  
 8  140  C09  C10  C11  C12  -134.92   42.53  10000  13.29   0.04  1.07  
 9  140  C11  C12  C13  C14   122.15   51.37  10000   8.82   0.02  0.74  
10  140  C13  C14  C15  C16     1.53  155.63  10000  38.62   0.07  0.14  
11  140  C14  C15  C16  C17   -90.73   73.62  10000  22.00   0.03  1.46  
12  140  C17  C18  C19  C20   149.54   34.30  10000  25.70   0.00  4.06  
13  140  O27  C23  CBA  O03    18.26   69.10     51  43.50  28.32  0.00  
14  140  O27  C23  CBA  CAS  -102.74   50.05     55  12.69  24.26  0.00  
15  140  O26  CAS  CBA  O03   158.71   77.36     51  31.64   7.31  1.96  
#
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  10  0.631  0.416   4.889  
  2    2   8  0.773  0.294   3.147  
  3    3   5  0.928  0.192   1.411  
  4    4   6  0.953  0.112  -0.173  
  5    5   8  0.956  0.089  -0.796  
  6    6   9  0.966  0.124  -0.519  
  7    7   8  0.962  0.089  -0.662  
  8    8   8  0.932  0.153   0.494  
  9    9   9  0.920  0.119  -0.505  
 10   10   4  0.953  0.104  -0.191  
 11   11   9  0.885  0.173   0.152  
 12   12  14  0.960  0.100  -0.325  
 13   13  19  0.916  0.166   0.275  
 14   14  19  0.916  0.166   0.275  
 15   15   8  0.943  0.185   1.139  
 16   16   8  0.949  0.111  -0.211  
 17   17   9  0.938  0.150  -0.084  
 18   18   6  0.881  0.122  -0.002  
 19   19  10  0.950  0.180   0.936  
 20   20   4  0.959  0.139   0.400  
 21   21  11  0.946  0.104  -0.337  
 22   22   9  0.912  0.171   0.201  
 23   23   9  0.853  0.211   0.745  
 24   24  12  0.914  0.113  -0.099  
 25   25   8  0.977  0.082  -0.743  
 26   26   9  0.913  0.206   0.604  
 27   27   9  0.881  0.155  -0.016  
 28   28   8  0.907  0.127  -0.030  
 29   29   4  0.936  0.089  -0.444  
 30   30   7  0.965  0.109  -0.296  
 31   31   4  0.929  0.221   1.782  
 32   32   8  0.948  0.251   2.470  
 33   33   5  0.907  0.122   0.110  
 34   34   8  0.919  0.171   0.857  
 35   35  11  0.929  0.112  -0.523  
 36   36   9  0.942  0.367   2.810  
 37   37   8  0.859  0.172   0.908  
 38   38   5  0.947  0.119   0.054  
 39   39   5  0.915  0.123   0.128  
 40   40   8  0.690  0.300   3.257  
 41   41   5  0.716  0.253   2.545  
 42   42   9  0.683  0.302   1.919  
 43   43   7  0.832  0.174   0.977  
 44   44   8  0.816  0.167   0.525  
 45   45   6  0.944  0.121   0.357  
 46   46   8  0.954  0.132   0.080  
 47   47   8  0.888  0.156   0.572  
 48   48   7  0.967  0.101  -0.342  
 49   49   6  0.937  0.115   0.220  
 50   50   8  0.866  0.200   1.027  
 51   51   4  0.905  0.116   0.012  
 52   52   8  0.921  0.163   0.540  
 53   53   8  0.943  0.132   0.048  
 54   54   8  0.967  0.117  -0.227  
 55   55   7  0.978  0.114  -0.102  
 56   56   7  0.929  0.222   1.982  
 57   57   9  0.887  0.177   0.207  
 58   58   7  0.932  0.129   0.176  
 59   59   9  0.909  0.125  -0.424  
 60   60   6  0.901  0.128   0.101  
 61   61   7  0.910  0.121   0.028  
 62   62   7  0.942  0.107  -0.337  
 63   63   9  0.937  0.160  -0.026  
 64   64   7  0.857  0.131   0.213  
 65   65   7  0.904  0.129   0.176  
 66   66   7  0.956  0.122  -0.034  
 67   67  11  0.959  0.203   1.709  
 68   68   6  0.965  0.110  -0.207  
 69   69   6  0.985  0.099  -0.146  
 70   70   8  0.963  0.095  -0.540  
 71   71   8  0.980  0.102  -0.534  
 72   72   4  0.982  0.105  -0.174  
 73   73   9  0.911  0.136  -0.274  
 74   74  15  0.961  0.142  -0.273  
 75   75  15  0.961  0.142  -0.273  
 76   76  11  0.944  0.116  -0.089  
 77   77   9  0.882  0.169   0.174  
 78   78   9  0.958  0.117  -0.533  
 79   79   7  0.965  0.112  -0.139  
 80   80   7  0.920  0.131   0.213  
 81   81   5  0.985  0.078  -0.708  
 82   82   8  0.960  0.096  -0.556  
 83   83   4  0.934  0.085  -0.511  
 84   84  11  0.948  0.113  -0.508  
 85   85   9  0.980  0.094  -0.930  
 86   86   7  0.983  0.067  -0.970  
 87   87   9  0.816  0.173   0.228  
 88   88   7  0.912  0.116  -0.065  
 89   89  11  0.969  0.113  -0.216  
 90   90  11  0.969  0.113  -0.216  
 91   91   6  0.983  0.134   0.654  
 92   92   7  0.964  0.130   0.194  
 93   93  11  0.973  0.099  -0.440  
 94   94   9  0.939  0.095  -0.714  
 95   95   8  0.928  0.172   0.601  
 96   96   4  0.983  0.078  -0.629  
 97   97   5  0.972  0.094  -0.411  
 98   98   8  0.960  0.196   1.361  
 99   99   7  0.983  0.139   0.308  
100  100   9  0.941  0.215   1.067  
101  101  10  0.944  0.134   0.166  
102  102   9  0.952  0.139  -0.061  
103  103   9  0.862  0.197   0.800  
104  104  14  0.937  0.113  -0.027  
105  105   8  0.924  0.241   1.651  
106  106   4  0.953  0.252   2.305  
107  107   9  0.932  0.249   1.193  
108  108   9  0.921  0.146  -0.139  
109  109   6  0.974  0.090  -0.549  
110  110   7  0.963  0.092  -0.508  
111  111   8  0.965  0.185   1.166  
112  112   7  0.960  0.123   0.065  
113  113  11  0.903  0.244   1.427  
114  114   9  0.898  0.175   0.179  
115  115   8  0.938  0.136   0.151  
116  116   9  0.828  0.244   1.125  
117  117   8  0.951  0.109  -0.358  
118  118   4  0.981  0.091  -0.410  
119  119   9  0.949  0.099  -0.862  
120  120   8  0.981  0.141   0.339  
121  121   8  0.968  0.096  -0.658  
122  122   7  0.945  0.225   2.042  
123  123   9  0.843  0.181   0.337  
124  124   6  0.949  0.123   0.403  
125  125   7  0.963  0.119  -0.095  
126  126   8  0.950  0.109  -0.248  
127  127   8  0.949  0.148   0.302  
128  128   8  0.914  0.209   1.270  
129  129   5  0.921  0.092  -0.448  
130  130   7  0.918  0.195   1.396  
131  131   6  0.952  0.091  -0.330  
132  132   7  0.943  0.088  -0.582  
133  133  11  0.944  0.135  -0.183  
134  134   7  0.973  0.094  -0.599  
135  135  12  0.966  0.135   0.366  
136  136   9  0.964  0.084  -0.981  
137  137   9  0.958  0.114  -0.656  
138  138   7  0.927  0.114  -0.196  
139  139   9  0.854  0.268   1.853  
140  140  27  0.622  0.663       ?  
141  141   1  0.889  0.482       ?  
142  142   1  0.668  0.192       ?  
143  143   1  0.915  0.222       ?  
144  144   1  0.845  0.209       ?  
145  145   1  0.924  0.197       ?  
146  146   1  0.935  0.255       ?  
147  147   1  0.816  0.210       ?  
148  148   1  0.925  0.117       ?  
149  149   1  0.680  0.311       ?  
150  150   1  0.912  0.143       ?  
151  151   1  0.662  0.195       ?  
152  152   1  0.820  0.104       ?  
153  153   1  0.970  0.498       ?  
154  154   1  0.929  0.133       ?  
155  155   1  0.939  0.151       ?  
156  156   1  0.863  0.337       ?  
157  157   1  0.530  0.200       ?  
158  158   1  0.646  0.166       ?  
159  159   1  0.939  0.264       ?  
160  160   1  0.976  0.323       ?  
161  161   1  0.973  0.167       ?  
162  162   1  0.910  0.228       ?  
163  163   1  0.883  0.257       ?  
164  164   1  0.538  0.225       ?  
165  165   1  0.860  0.444       ?  
166  166   1  0.754  0.350       ?  
167  167   1  0.941  0.357       ?  
168  168   1  0.962  0.399       ?  
169  169   1  0.855  0.288       ?  
170  170   1  0.790  0.348       ?  
171  171   1  0.977  0.292       ?  
172  172   1  0.965  0.217       ?  
173  173   1  0.942  0.105       ?  
174  174   1  0.860  0.135       ?  
175  175   1  0.825  0.343       ?  
176  176   1  0.862  0.237       ?  
177  177   1  0.906  0.164       ?  
178  178   1  0.635  0.505       ?  
179  179   1  0.541  0.230       ?  
180  180   1  0.890  0.147       ?  
181  181   1  0.874  0.701       ?  
182  182   1  0.961  0.205       ?  
183  183   1  0.755  0.209       ?  
184  184   1  0.876  0.727       ?  
185  185   1  0.771  0.191       ?  
186  186   1  0.831  0.267       ?  
187  187   1  0.777  0.350       ?  
188  188   1  0.992  0.258       ?  
189  189   1  0.675  0.290       ?  
190  190   1  0.586  0.158       ?  
191  191   1  0.969  0.155       ?  
192  192   1  0.993  0.276       ?  
193  193   1  0.960  0.464       ?  
194  194   1  0.915  0.297       ?  
195  195   1  0.964  0.233       ?  
196  196   1  0.825  0.279       ?  
197  197   1  0.906  0.154       ?  
198  198   1  0.922  0.174       ?  
199  199   1  0.777  0.135       ?  
200  200   1  0.965  0.153       ?  
201  201   1  0.677  0.150       ?  
202  202   1  0.879  0.133       ?  
203  203   1  0.912  0.212       ?  
204  204   1  0.788  0.194       ?  
205  205   1  0.754  0.152       ?  
206  206   1  0.875  0.137       ?  
207  207   1  0.801  0.171       ?  
208  208   1  0.473  0.369       ?  
209  209   1  0.875  0.840       ?  
#
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  
##
