data_3KSP

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  3KSP
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    3KSP
_pdbx_vrpt_summary.PDB_deposition_date         2009-11-23
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2023-02-01
_pdbx_vrpt_summary.report_creation_date        2023-01-24:03:26
_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      "Calcium/calmodulin-dependent kinase II association domain"  
2  non-polymer  "2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID"  
3  non-polymer  1,2-ETHANEDIOL  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  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  2.59  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   58.96  141614     ?     ?  
 2  2  1   76.35    3518  2.60  2.60  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    3455  2.60  2.60  
 5  1  3   35.65  138945     ?     ?  
 6  2  3   61.62    3455  2.60  2.60  
 7  1  4   14.66  127900     ?     ?  
 8  2  4   10.70    3104  2.60  2.60  
 9  1  5   46.99  130704     ?     ?  
10  2  5   79.33    3163  2.60  2.60  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A   29.53  
4  6  3  A  1  1  A   55.14  
5  7  4  A  1  1  A   14.66  
6  8  4  A  1  1  A   10.70  
#
_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       0.64
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1125
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1515
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       3.51
_pdbx_vrpt_summary_geometry.clashscore                     4.68
_pdbx_vrpt_summary_geometry.num_H_reduce                   1033
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1125
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.64
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1515
_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                 114.456
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            51.375
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         63.938
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.90(2.61A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        8207
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.232
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.314
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.496
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.331
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.950
_pdbx_vrpt_summary_diffraction.DCC_R                     0.22
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.24
_pdbx_vrpt_summary_diffraction.EDS_R                     0.22
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.59
_pdbx_vrpt_summary_diffraction.EDS_res_low               27.21
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[57.305,57.305,85.959,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.429
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 6.17% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             PARTIAL
_pdbx_vrpt_summary_diffraction.acentric_outliers         0
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         99.64
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      379
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.62
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     7.26
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.59
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        28.83
_pdbx_vrpt_summary_diffraction.PDB_R                     0.20
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.24
#
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
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
  1  1  1  A    1  GLY  A    0  .  ?        ?     ?     ?     ?  
  2  1  1  A    2  MSE  A    1  .  ?        ?     ?     ?     ?  
  3  1  1  A    3  GLU  A    2  .  ?        ?     ?     ?     ?  
  4  1  1  A    4  PRO  A    3  .  ?        ?     ?     ?     ?  
  5  1  1  A    5  SER  A    4  .  ?        ?     ?     ?     ?  
  6  1  1  A    6  ALA  A    5  .  ?        ?     ?     ?     ?  
  7  1  1  A    7  LYS  A    6  .  ?        ?     ?     ?     ?  
  8  1  1  A    8  HIS  A    7  .  ?        ?     ?     ?     ?  
  9  1  1  A    9  LEU  A    8  .  ?        ?     ?     ?     ?  
 10  1  1  A   10  GLN  A    9  .  ?        ?     ?     ?     ?  
 11  1  1  A   11  LEU  A   10  .  ?        ?     ?     ?     ?  
 12  1  1  A   12  GLN  A   11  A  ?        ?     ?     ?     ?  
 13  1  1  A   12  GLN  A   11  B  ?        ?     ?     ?     ?  
 14  1  1  A   13  THR  A   12  .  ?        ?     ?     ?     ?  
 15  1  1  A   14  LEU  A   13  .  ?        ?     ?     ?     ?  
 16  1  1  A   15  LEU  A   14  .  ?        ?     ?     ?     ?  
 17  1  1  A   16  SER  A   15  .  ?        ?     ?     ?     ?  
 18  1  1  A   17  GLU  A   16  .  ?        ?     ?     ?     ?  
 19  1  1  A   18  ARG  A   17  .  ?        ?     ?     ?     ?  
 20  1  1  A   19  HIS  A   18  .  ?        ?     ?     ?     ?  
 21  1  1  A   20  ALA  A   19  .  ?        ?     ?     ?     ?  
 22  1  1  A   21  TYR  A   20  .  ?        1     ?     ?     ?  
 23  1  1  A   22  LEU  A   21  .  ?        ?     ?     ?     ?  
 24  1  1  A   23  MSE  A   22  .  ?        ?     ?     ?     ?  
 25  1  1  A   24  GLU  A   23  .  ?        ?     ?     ?     ?  
 26  1  1  A   25  GLY  A   24  .  ?        ?     ?     ?     ?  
 27  1  1  A   26  ASN  A   25  .  ?        ?     ?     ?     ?  
 28  1  1  A   27  ARG  A   26  .  ?        ?     ?     ?     ?  
 29  1  1  A   28  GLU  A   27  .  ?        ?     ?     ?     ?  
 30  1  1  A   29  ALA  A   28  .  ?        1     ?     ?     ?  
 31  1  1  A   30  MSE  A   29  .  ?        ?     ?     ?     ?  
 32  1  1  A   31  HIS  A   30  .  ?        ?     ?     ?     ?  
 33  1  1  A   32  GLN  A   31  .  ?        ?     ?     ?     ?  
 34  1  1  A   33  LEU  A   32  .  ?        ?     ?     ?     ?  
 35  1  1  A   34  LEU  A   33  .  ?        ?     ?     ?     ?  
 36  1  1  A   35  SER  A   34  .  ?        ?     ?     ?     ?  
 37  1  1  A   36  SER  A   35  .  ?        ?     ?     ?     ?  
 38  1  1  A   37  ASP  A   36  .  ?        ?     ?     ?     ?  
 39  1  1  A   38  PHE  A   37  .  ?        ?     ?     ?     ?  
 40  1  1  A   39  SER  A   38  .  ?        ?     ?     ?     ?  
 41  1  1  A   40  PHE  A   39  .  ?        ?     ?     ?     ?  
 42  1  1  A   41  ILE  A   40  .  ?        2     ?     ?     ?  
 43  1  1  A   42  ASP  A   41  .  ?        ?     ?     ?     ?  
 44  1  1  A   43  GLY  A   42  .  ?        ?     ?     ?     ?  
 45  1  1  A   44  GLN  A   43  .  ?        ?     ?     ?     ?  
 46  1  1  A   45  GLY  A   44  .  ?        ?     ?     ?     ?  
 47  1  1  A   46  ARG  A   45  .  ?        ?     ?     ?     ?  
 48  1  1  A   47  GLN  A   46  .  ?        ?     ?     ?     ?  
 49  1  1  A   48  PHE  A   47  .  ?        ?     ?     ?     ?  
 50  1  1  A   49  ASP  A   48  .  ?        ?     ?     ?     ?  
 51  1  1  A   50  ALA  A   49  .  ?        ?     ?     ?     ?  
 52  1  1  A   51  GLU  A   50  .  ?        ?     ?     ?     ?  
 53  1  1  A   52  THR  A   51  .  ?        ?     ?     ?     ?  
 54  1  1  A   53  TYR  A   52  .  ?        ?     ?     ?     ?  
 55  1  1  A   54  LEU  A   53  .  ?        ?     ?     ?     ?  
 56  1  1  A   55  ASP  A   54  .  ?        ?     ?     ?     ?  
 57  1  1  A   56  HIS  A   55  .  ?        ?     ?     ?     ?  
 58  1  1  A   57  TYR  A   56  .  ?        ?     ?     ?     ?  
 59  1  1  A   58  VAL  A   57  .  ?        ?     ?     ?     ?  
 60  1  1  A   59  ASP  A   58  .  ?        ?     ?     ?     ?  
 61  1  1  A   60  PRO  A   59  .  ?        ?     ?     ?     ?  
 62  1  1  A   61  ASP  A   60  .  ?        ?     ?     ?     ?  
 63  1  1  A   62  GLN  A   61  .  ?        ?     ?     ?     ?  
 64  1  1  A   63  ILE  A   62  .  ?        ?     ?     ?     ?  
 65  1  1  A   64  GLN  A   63  .  ?        ?     ?     ?     ?  
 66  1  1  A   65  TRP  A   64  .  ?        ?     ?     ?     ?  
 67  1  1  A   66  SER  A   65  .  ?        2     ?     ?     ?  
 68  1  1  A   67  ASN  A   66  .  ?        ?     ?     ?     ?  
 69  1  1  A   68  GLN  A   67  .  ?        ?     ?     ?     ?  
 70  1  1  A   69  ILE  A   68  .  ?        ?     ?     ?     ?  
 71  1  1  A   70  SER  A   69  .  ?        ?     ?     ?     ?  
 72  1  1  A   71  GLU  A   70  .  ?        ?     ?     ?     ?  
 73  1  1  A   72  SER  A   71  .  ?        ?     ?     ?     ?  
 74  1  1  A   73  MSE  A   72  .  ?        ?     ?     ?     ?  
 75  1  1  A   74  VAL  A   73  .  ?        ?     ?     ?     ?  
 76  1  1  A   75  VAL  A   74  .  ?        ?     ?     ?     ?  
 77  1  1  A   76  GLU  A   75  .  ?        ?     ?     ?     ?  
 78  1  1  A   77  VAL  A   76  .  ?        ?     ?     ?     ?  
 79  1  1  A   78  PHE  A   77  .  ?        ?     ?     ?     ?  
 80  1  1  A   79  GLU  A   78  A  ?        ?     ?     ?     ?  
 81  1  1  A   79  GLU  A   78  B  ?        ?     ?     ?     ?  
 82  1  1  A   80  THR  A   79  .  ?        ?     ?     ?     ?  
 83  1  1  A   81  THR  A   80  .  ?        ?     ?     ?     ?  
 84  1  1  A   82  ALA  A   81  .  ?        ?     ?     ?     ?  
 85  1  1  A   83  LEU  A   82  .  ?        ?     ?     ?     ?  
 86  1  1  A   84  VAL  A   83  .  ?        ?     ?     ?     ?  
 87  1  1  A   85  GLN  A   84  .  ?        ?     ?     ?     ?  
 88  1  1  A   86  GLU  A   85  .  ?        ?     ?     ?     ?  
 89  1  1  A   87  ILE  A   86  .  ?        ?     ?     ?     ?  
 90  1  1  A   88  VAL  A   87  .  ?        ?     ?     ?     ?  
 91  1  1  A   89  GLU  A   88  .  ?        ?     ?     ?     ?  
 92  1  1  A   90  ASP  A   89  .  ?        ?     ?     ?     ?  
 93  1  1  A   91  HIS  A   90  .  ?        ?     ?     ?     ?  
 94  1  1  A   92  PHE  A   91  .  ?        ?     ?     ?     ?  
 95  1  1  A   93  SER  A   92  .  ?        ?     ?     ?     ?  
 96  1  1  A   94  TYR  A   93  .  ?        ?     ?     ?     ?  
 97  1  1  A   95  GLY  A   94  .  ?        ?     ?     ?     ?  
 98  1  1  A   96  ARG  A   95  .  ?        ?     ?     ?     ?  
 99  1  1  A   97  SER  A   96  .  ?        ?     ?     ?     ?  
100  1  1  A   98  MSE  A   97  A  ?        2     ?     ?     ?  
101  1  1  A   98  MSE  A   97  B  ?        ?     ?     ?     ?  
102  1  1  A   99  TYR  A   98  .  ?        ?     ?     ?     ?  
103  1  1  A  100  ILE  A   99  .  ?        ?     ?     ?     ?  
104  1  1  A  101  GLY  A  100  .  ?        ?     ?     ?     ?  
105  1  1  A  102  ARG  A  101  .  ?        ?     ?     ?     ?  
106  1  1  A  103  PHE  A  102  .  ?        ?     ?     ?     ?  
107  1  1  A  104  ARG  A  103  A  ?        ?     ?     ?     ?  
108  1  1  A  104  ARG  A  103  B  ?       12     ?     ?     ?  
109  1  1  A  105  SER  A  104  .  ?        ?     ?     ?     ?  
110  1  1  A  106  VAL  A  105  .  ?        ?     ?     ?     ?  
111  1  1  A  107  SER  A  106  .  ?        ?     ?     ?     ?  
112  1  1  A  108  LEU  A  107  .  ?        ?     ?     ?     ?  
113  1  1  A  109  TYR  A  108  .  ?        ?     ?     ?     ?  
114  1  1  A  110  HIS  A  109  .  ?        ?     ?     ?     ?  
115  1  1  A  111  TRP  A  110  .  ?        ?     ?     ?     ?  
116  1  1  A  112  ALA  A  111  .  ?        ?     ?     ?     ?  
117  1  1  A  113  ASN  A  112  .  ?        ?     ?     ?     ?  
118  1  1  A  114  GLU  A  113  .  ?        ?     ?     ?     ?  
119  1  1  A  115  GLY  A  114  .  ?        ?     ?     ?     ?  
120  1  1  A  116  TRP  A  115  .  ?        ?     ?     ?     ?  
121  1  1  A  117  LYS  A  116  .  ?        ?     ?     ?     ?  
122  1  1  A  118  TRP  A  117  .  ?        ?     ?     ?     ?  
123  1  1  A  119  HIS  A  118  .  ?        ?     ?     ?     ?  
124  1  1  A  120  PHE  A  119  .  ?        ?     ?     ?     ?  
125  1  1  A  121  HIS  A  120  .  ?        ?     ?     ?     ?  
126  1  1  A  122  GLN  A  121  .  ?        ?     ?     ?     ?  
127  1  1  A  123  LEU  A  122  .  ?        ?     ?     ?     ?  
128  1  1  A  124  THR  A  123  .  ?        ?     ?     ?     ?  
129  1  1  A  125  PRO  A  124  .  ?        ?     ?     ?     ?  
130  1  1  A  126  LEU  A  125  .  ?        ?     ?     ?     ?  
131  1  1  A  127  ASP  A  126  .  ?        ?     ?     ?     ?  
132  1  1  A  128  PRO  A  127  .  ?        ?     ?     ?     ?  
133  1  1  A  129  SER  A  128  .  ?        ?     ?     ?     ?  
134  1  2  B    .  NHE  A  129  .  ?        ?     2     3     1  
135  1  3  C    .  EDO  A  130  .  ?        ?     ?     ?     ?  
136  1  4  D    .  HOH  A  131  .  ?        ?     ?     ?     ?  
137  1  4  D    .  HOH  A  132  .  ?        ?     ?     ?     ?  
138  1  4  D    .  HOH  A  133  .  ?        ?     ?     ?     ?  
139  1  4  D    .  HOH  A  134  .  ?        ?     ?     ?     ?  
140  1  4  D    .  HOH  A  135  .  ?        ?     ?     ?     ?  
141  1  4  D    .  HOH  A  136  .  ?        ?     ?     ?     ?  
142  1  4  D    .  HOH  A  137  .  ?        ?     ?     ?     ?  
143  1  4  D    .  HOH  A  138  .  ?        ?     ?     ?     ?  
#
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  ?             ?       ?  ?           5  29.560     3  0.72     2  1.91  molprobity  1.000  
  2    2  tpt       -70.2   117.0  Favored     9  29.890     8  0.79    10  0.90  molprobity  0.969  
  3    3  mm-40    -135.6   153.5  Favored     6  34.730     9  0.73    13  0.78  molprobity  1.000  
  4    4  Cg_exo    -48.9   134.2  Favored     7  38.650     8  0.43    11  0.41  molprobity  1.000  
  5    5  t         -66.4   118.6  Favored     5  43.720     6  0.36     8  0.48  molprobity  1.000  
  6    6  ?         -58.9   -32.3  Favored     5  46.150     5  0.98     7  0.47  molprobity  1.000  
  7    7  ttpt      -64.0   -45.4  Favored    13  49.260     9  0.31    11  0.33  molprobity  1.000  
  8    8  m80       -73.5   -37.0  Favored     7  47.460    11  0.48    15  0.57  molprobity  1.000  
  9    9  mt        -62.0   -42.9  Favored    11  46.530     8  0.67    11  1.27  molprobity  1.000  
 10   10  mt-30     -67.3   -31.6  Favored     8  47.660     9  0.44    12  0.40  molprobity  1.000  
 11   11  tp        -64.0   -47.5  Favored    11  44.340     8  0.66    11  0.90  molprobity  1.000  
 12   12  mm100     -52.1   -45.5  Favored     8  44.760     9  0.83    12  0.71  molprobity  1.000  
 13   13  mm100     -52.1   -45.5  Favored     8  44.760     9  0.83    12  0.71  molprobity  1.000  
 14   14  m         -61.9   -42.8  Favored     7  45.310     7  0.55    10  0.44  molprobity  1.000  
 15   15  tt        -64.3   -43.0  Favored    11  44.650     8  0.63    11  0.60  molprobity  1.000  
 16   16  mt        -61.4   -32.2  Favored    11  47.070     8  0.40    11  0.66  molprobity  1.000  
 17   17  OUTLIER   -72.0   -47.8  Favored     5  47.050     6  0.84     8  1.17  molprobity  1.000  
 18   18  mt-10     -64.3   -38.4  Favored     6  47.710     9  0.41    12  0.47  molprobity  1.000  
 19   19  ttp180    -61.3   -42.5  Favored    13  50.770    11  1.16    14  0.99  molprobity  1.000  
 20   20  t60       -64.5   -52.4  Favored     7  44.940    11  0.41    15  0.26  molprobity  1.000  
 21   21  ?         -48.8   -45.3  Favored     5  43.800     5  0.67     7  0.31  molprobity  1.000  
 22   22  m-30      -69.7   -33.2  Favored     9  43.860    13  0.79    18  0.75  molprobity  1.000  
 23   23  tp        -69.4   -49.9  Favored    11  43.350     7  0.95     8  0.71  molprobity  1.000  
 24   24  mmt       -53.7   -41.9  Favored     9  42.210     8  0.46    10  1.00  molprobity  0.969  
 25   25  tt0       -89.2   -19.2  Favored     6  42.750     9  0.73    12  0.89  molprobity  1.000  
 26   26  ?          71.5    39.1  Favored     3  41.860     4  0.62     5  0.36  molprobity  1.000  
 27   27  t-20      -87.0    88.5  Favored     6  40.020     8  0.42    11  0.56  molprobity  1.000  
 28   28  ttt85     -64.0   -43.6  Favored    13  37.360    11  0.47    14  0.96  molprobity  1.000  
 29   29  ?         -62.2   -50.4  Favored     2  41.160     5  0.54     7  0.72  molprobity  1.000  
 30   30  ?         -67.2   -37.4  Favored     5  41.760     4  0.57     4  0.49  molprobity  1.000  
 31   31  tpp       -66.5   -47.6  Favored     9  41.630     8  0.49    10  0.77  molprobity  0.969  
 32   32  t-80      -47.5   -39.2  Favored     7  44.180    11  0.75    15  0.42  molprobity  1.000  
 33   33  mm-40     -66.4   -28.2  Favored     8  44.520     9  0.67    12  0.67  molprobity  1.000  
 34   34  mt        -75.6   -20.6  Favored    11  40.000     8  0.55    11  1.28  molprobity  1.000  
 35   35  mt        -83.6   135.3  Favored    11  39.310     8  0.83    11  0.57  molprobity  1.000  
 36   36  p         -69.8   159.6  Favored     5  42.790     6  0.65     8  0.53  molprobity  1.000  
 37   37  p         -71.5   -23.8  Favored     5  44.110     6  0.67     8  0.62  molprobity  1.000  
 38   38  m-20     -103.7    27.7  Favored     4  46.180     8  0.51    11  0.48  molprobity  1.000  
 39   39  t80       -49.7   139.4  Favored     9  42.290    12  0.59    16  0.37  molprobity  1.000  
 40   40  p        -144.4   152.8  Favored     5  42.920     6  1.16     8  0.98  molprobity  1.000  
 41   41  t80      -134.1   123.1  Favored     9  40.730    12  0.57    16  0.58  molprobity  1.000  
 42   42  mp       -107.0   118.5  Favored    11  40.850     8  0.46    11  0.60  molprobity  1.000  
 43   43  p-10      -80.6   174.8  Favored     4  41.790     8  0.72    11  1.24  molprobity  1.000  
 44   44  ?         -66.5    -8.1  Favored     3  40.650     4  0.56     5  1.18  molprobity  1.000  
 45   45  mm100     -95.4    -3.3  Favored     8  44.690     9  0.70    12  1.27  molprobity  1.000  
 46   46  ?          85.2    11.0  Favored     3  40.970     4  0.72     5  0.64  molprobity  1.000  
 47   47  ttt180    -75.5   132.7  Favored    13  44.980    11  0.48    14  0.79  molprobity  1.000  
 48   48  tt0       -96.6   127.5  Favored     8  45.140     9  0.37    12  0.69  molprobity  1.000  
 49   49  m-85     -114.2   141.3  Favored     9  43.590    12  0.54    16  0.29  molprobity  1.000  
 50   50  p30       -89.4   178.8  Favored     4  41.460     8  0.57    11  1.10  molprobity  1.000  
 51   51  ?         -42.7   -63.2  Allowed     5  42.790     5  0.90     7  0.24  molprobity  1.000  
 52   52  mm-40     -55.5   -48.0  Favored     6  45.260     9  1.04    12  0.63  molprobity  1.000  
 53   53  p         -77.2   -28.7  Favored     7  42.380     7  1.09    10  0.60  molprobity  1.000  
 54   54  t80       -60.7   -50.8  Favored     9  40.820    13  0.71    18  0.62  molprobity  1.000  
 55   55  mt        -59.7   -42.2  Favored    11  39.570     8  0.77    11  0.52  molprobity  1.000  
 56   56  m-20      -59.3   -36.6  Favored     4  40.820     8  0.49    11  0.84  molprobity  1.000  
 57   57  m80       -95.3   -33.1  Favored     7  44.580    11  0.28    15  0.41  molprobity  1.000  
 58   58  m-85     -112.3   -18.8  Favored     9  41.380    13  1.10    18  0.71  molprobity  1.000  
 59   59  t        -135.9    51.6  Allowed     9  42.950     7  0.56    10  0.48  molprobity  1.000  
 60   60  t0       -140.4   111.0  Favored     4  43.470     8  0.80    12  1.53  molprobity  1.000  
 61   61  Cg_exo    -70.7    -1.2  Favored     7  44.870     8  0.36    11  0.74  molprobity  1.000  
 62   62  m-20      -85.5   -12.2  Favored     4  46.080     8  0.28    11  0.63  molprobity  1.000  
 63   63  mm-40    -112.9   -46.6  Favored     8  49.770     9  0.45    12  0.77  molprobity  1.000  
 64   64  tt       -125.1   135.7  Favored    11  46.380     8  0.47    11  0.37  molprobity  1.000  
 65   65  mp0      -127.7   109.5  Favored     8  45.980     9  0.85    12  0.60  molprobity  1.000  
 66   66  m95       -80.7   133.5  Favored    10  41.380    16  0.61    23  0.40  molprobity  1.000  
 67   67  p        -100.2   -26.3  Favored     5  43.770     6  0.64     8  0.83  molprobity  1.000  
 68   68  t-20     -171.1   150.1  Favored     6  45.520     8  0.45    11  0.64  molprobity  1.000  
 69   69  tt0      -129.4   101.8  Favored     8  43.890     9  0.56    12  0.57  molprobity  1.000  
 70   70  mp        -82.8   118.8  Favored    11  43.960     8  0.45    11  0.46  molprobity  1.000  
 71   71  t         -82.0    99.0  Favored     5  44.940     6  0.23     8  0.41  molprobity  1.000  
 72   72  mt-10     -69.8   -25.4  Favored     6  45.890     9  0.66    12  0.62  molprobity  1.000  
 73   73  t        -173.9   144.8  Allowed     5  47.840     5  1.19     5  0.91  molprobity  1.000  
 74   74  ttp      -160.5   140.9  Favored     9  50.340     8  0.57    10  0.81  molprobity  0.969  
 75   75  t        -128.0   129.1  Favored     9  47.770     7  0.77    10  0.65  molprobity  1.000  
 76   76  t        -115.3   130.2  Favored     9  48.200     7  0.50    10  0.63  molprobity  1.000  
 77   77  mt-10    -127.1   119.6  Favored     6  51.670     9  0.81    12  0.71  molprobity  1.000  
 78   78  t         -98.3   128.0  Favored     9  47.620     7  0.55    10  0.51  molprobity  1.000  
 79   79  m-85     -105.8  -156.4  Allowed     9  50.400    12  0.43    16  0.73  molprobity  1.000  
 80   80  mm-40     -70.3   -60.4  Favored     6  49.140     9  0.67    12  0.51  molprobity  1.000  
 81   81  mm-40     -70.3   -60.4  Favored     6  49.140     9  0.67    12  0.51  molprobity  1.000  
 82   82  OUTLIER  -110.3    -2.3  Favored     7  48.100     7  0.78    10  1.26  molprobity  1.000  
 83   83  p        -141.5   159.8  Favored     7  43.380     7  0.56    10  0.48  molprobity  1.000  
 84   84  ?        -136.0   143.6  Favored     5  42.760     5  0.34     7  0.73  molprobity  1.000  
 85   85  tp       -119.2   121.5  Favored    11  42.040     8  0.58    11  0.57  molprobity  1.000  
 86   86  t        -116.1   128.9  Favored     9  42.050     7  0.52    10  0.44  molprobity  1.000  
 87   87  mt-30    -114.2   134.6  Favored     8  43.830     9  0.45    12  0.54  molprobity  1.000  
 88   88  tt0      -145.9   144.4  Favored     6  45.260     9  0.66    12  0.57  molprobity  1.000  
 89   89  mt       -105.1   117.6  Favored    11  41.630     8  0.51    11  0.73  molprobity  1.000  
 90   90  m        -115.5   146.1  Favored     9  41.440     7  0.44    10  0.75  molprobity  1.000  
 91   91  tt0      -111.4   111.8  Favored     6  42.510     9  0.40    12  0.58  molprobity  1.000  
 92   92  m-20      -92.9   134.4  Favored     4  44.160     8  0.32    11  0.65  molprobity  1.000  
 93   93  m-70     -126.8   112.6  Favored     7  42.670    11  0.19    15  0.49  molprobity  1.000  
 94   94  p90      -150.6   159.7  Favored     9  44.360    12  0.74    16  0.63  molprobity  1.000  
 95   95  m         -97.0   144.4  Favored     5  47.400     6  0.35     8  0.79  molprobity  1.000  
 96   96  t80      -149.6   100.9  Favored     9  54.610    13  1.07    18  0.67  molprobity  1.000  
 97   97  ?          76.5    32.1  Favored     3  50.930     4  0.53     5  0.63  molprobity  1.000  
 98   98  ?          79.7    -9.0  Allowed     2  51.340     5  1.33     7  0.77  molprobity  1.000  
 99   99  m         -89.0   162.4  Favored     5  48.280     5  0.56     5  0.66  molprobity  1.000  
100  100  OUTLIER  -127.6   128.8  Favored     9  45.790     8  0.72    10  1.14  molprobity  0.969  
101  101  OUTLIER  -127.6   128.8  Favored     9  45.790     8  0.72    10  1.14  molprobity  0.969  
102  102  m-85     -117.9   145.0  Favored     9  44.450    13  0.66    18  0.40  molprobity  1.000  
103  103  mt       -125.5   145.7  Favored    11  43.610     8  0.81    11  0.74  molprobity  1.000  
104  104  ?        -163.3   137.6  Favored     3  41.940     4  0.34     5  0.73  molprobity  1.000  
105  105  mtp-105  -106.8   146.8  Favored    13  42.980    11  0.70    14  0.92  molprobity  1.000  
106  106  m-85     -144.8   149.8  Favored     9  43.450    12  0.50    16  0.67  molprobity  1.000  
107  107  tpt180    -96.2   120.6  Favored    13  42.260    11  0.29    14  0.94  molprobity  1.000  
108  108  tpt180    -96.2   120.6  Favored    13  42.260    11  0.29    14  0.94  molprobity  1.000  
109  109  p        -121.1   150.7  Favored     5  41.880     6  0.66     8  0.57  molprobity  1.000  
110  110  p        -127.7   140.4  Favored     9  40.210     7  0.58    10  0.82  molprobity  1.000  
111  111  OUTLIER  -135.9   155.6  Favored     5  43.640     6  0.66     8  0.70  molprobity  1.000  
112  112  tp       -125.5   134.7  Favored    11  41.220     8  0.43    11  0.54  molprobity  1.000  
113  113  m-85     -113.1   148.9  Favored     9  46.130    13  0.72    18  0.81  molprobity  1.000  
114  114  t60      -119.9   122.1  Favored     7  46.280    11  0.08    15  0.69  molprobity  1.000  
115  115  t-105     -96.6   106.6  Favored    10  44.700    16  0.56    23  0.62  molprobity  1.000  
116  116  ?        -139.9   146.9  Favored     5  45.670     5  0.66     7  0.64  molprobity  1.000  
117  117  m-80       53.4    41.0  Favored     6  47.490     8  0.43    11  0.45  molprobity  1.000  
118  118  mm-40      63.0    25.5  Favored     6  49.350     9  0.67    12  0.77  molprobity  1.000  
119  119  ?        -144.9   156.7  Favored     3  45.300     4  0.34     5  0.77  molprobity  1.000  
120  120  m95      -100.8   148.3  Favored    10  41.970    16  0.45    23  0.69  molprobity  1.000  
121  121  mttm     -133.6   151.4  Favored    13  44.140     9  0.50    11  0.39  molprobity  1.000  
122  122  t90       -79.9   123.2  Favored    10  41.690    16  0.38    23  0.67  molprobity  1.000  
123  123  t60      -112.8   -42.4  Favored     7  41.550    11  0.23    15  0.35  molprobity  1.000  
124  124  t80      -142.8   146.3  Favored     9  39.040    12  0.76    16  0.47  molprobity  1.000  
125  125  t60      -145.7   144.4  Favored     7  38.740    11  0.39    15  0.30  molprobity  1.000  
126  126  tt0      -145.8   137.1  Favored     8  38.250     9  0.64    12  0.69  molprobity  1.000  
127  127  mt       -106.8   139.5  Favored    11  36.790     8  1.01    11  1.05  molprobity  1.000  
128  128  m        -126.6   117.1  Favored     7  40.160     7  0.62    11  0.66  molprobity  1.000  
129  129  Cg_exo    -59.5   141.0  Favored     7  42.830     8  0.47    11  0.46  molprobity  1.000  
130  130  mt       -117.6   157.6  Favored    11  44.790     8  0.72    11  0.90  molprobity  1.000  
131  131  m-20      -62.3   148.3  Favored     4  50.690     8  0.71    12  0.58  molprobity  1.000  
132  132  Cg_endo   -60.4   154.1  Favored     7  53.430     8  0.61    11  0.43  molprobity  1.000  
133  133  m             ?       ?  ?           5  57.250     6  0.77     5  0.92  molprobity  1.000  
134  134  ?             ?       ?  ?          17  80.340    13  2.68    16  1.74  mogul       1.000  
135  135  ?             ?       ?  ?           6  74.640     3  0.65     2  0.41  mogul       1.000  
136  136  ?             ?       ?  ?           ?  23.580     ?     ?     ?     ?  ?           0.500  
137  137  ?             ?       ?  ?           ?  29.250     ?     ?     ?     ?  ?           1.000  
138  138  ?             ?       ?  ?           ?  37.460     ?     ?     ?     ?  ?           1.000  
139  139  ?             ?       ?  ?           ?  40.120     ?     ?     ?     ?  ?           1.000  
140  140  ?             ?       ?  ?           ?  50.600     ?     ?     ?     ?  ?           1.000  
141  141  ?             ?       ?  ?           ?  40.480     ?     ?     ?     ?  ?           1.000  
142  142  ?             ?       ?  ?           ?  34.640     ?     ?     ?     ?  ?           1.000  
143  143  ?             ?       ?  ?           ?  31.910     ?     ?     ?     ?  ?           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   22  CZ     1  0.46  2.50  
 2   30  HB1    1  0.46  2.50  
 3   42  HD12   2  0.46  2.30  
 4   42  N      2  0.46  2.30  
 5   67  HB3    3  0.60  1.84  
 6   67  CB     4  0.43  2.48  
 7  100  HE1    3  0.60  1.84  
 8  100  HE1    4  0.43  2.48  
 9  108  CG     5  1.17  1.55  
10  108  CG     6  0.89  2.27  
11  108  HH21   5  1.17  1.55  
12  108  HH21   7  1.06  1.19  
13  108  HH21   8  0.89  1.38  
14  108  HG3    7  1.06  1.19  
15  108  HG3    9  0.75  1.98  
16  108  NH2    6  0.89  2.27  
17  108  NH2   10  0.75  1.95  
18  108  NH2    9  0.75  1.98  
19  108  HG2    8  0.89  1.38  
20  108  HG2   10  0.75  1.95  
#
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  134  C2  S  1.64  1.77   27  0.01  -9.11  0.10  
2  134  O2  S  1.51  1.45  100  0.03   2.06  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  134  O1  S  C2  101.08  106.92  54  1.20  -4.85  2.82  
2  134  O2  S  C2  110.00  106.92  54  1.20   2.57  0.32  
3  134  O3  S  C2  110.78  105.77  27  1.62   3.10  1.63  
#
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal        1
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id    134
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1         N
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2         C1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3         C2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4         S
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval         122.77
_pdbx_vrpt_instance_mogul_torsion_outliers.mean           47.64
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs         46
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev          6.54
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff        28.16
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density  0.00
#
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   4  0.662  0.307   2.378  
  2    2   8  0.932  0.214       ?  
  3    3   9  0.896  0.183  -0.071  
  4    4   7  0.976  0.197   0.766  
  5    5   6  0.938  0.110  -0.629  
  6    6   5  0.960  0.187   0.621  
  7    7   9  0.958  0.139  -0.737  
  8    8  10  0.938  0.161   0.074  
  9    9   8  0.981  0.151  -0.276  
 10   10   9  0.946  0.128  -0.653  
 11   11   8  0.972  0.133  -0.569  
 12   12  15  0.925  0.175  -0.014  
 13   13  15  0.925  0.175  -0.014  
 14   14   7  0.955  0.100  -0.844  
 15   15   8  0.953  0.131  -0.602  
 16   16   8  0.980  0.157  -0.178  
 17   17   6  0.954  0.119  -0.489  
 18   18   9  0.956  0.148  -0.506  
 19   19  11  0.903  0.198   0.194  
 20   20  10  0.948  0.122  -0.513  
 21   21   5  0.959  0.148  -0.011  
 22   22  12  0.940  0.180   0.478  
 23   23   8  0.900  0.185   0.279  
 24   24   8  0.988  0.117       ?  
 25   25   9  0.884  0.267   0.973  
 26   26   4  0.970  0.124  -0.313  
 27   27   8  0.930  0.215   0.808  
 28   28  11  0.951  0.120  -0.841  
 29   29   5  0.924  0.161  -0.344  
 30   30   5  0.981  0.171   0.361  
 31   31   8  0.972  0.166       ?  
 32   32  10  0.967  0.154  -0.032  
 33   33   9  0.832  0.290   1.551  
 34   34   8  0.948  0.174   0.100  
 35   35   8  0.968  0.119  -0.798  
 36   36   6  0.955  0.093  -0.893  
 37   37   6  0.962  0.146  -0.070  
 38   38   8  0.884  0.155  -0.108  
 39   39  11  0.946  0.137  -0.355  
 40   40   6  0.970  0.191   0.629  
 41   41  11  0.972  0.207   0.817  
 42   42   8  0.986  0.213   0.788  
 43   43   8  0.965  0.148  -0.207  
 44   44   4  0.977  0.139  -0.093  
 45   45   9  0.926  0.155  -0.286  
 46   46   4  0.962  0.108  -0.549  
 47   47  11  0.951  0.169  -0.191  
 48   48   9  0.971  0.112  -0.871  
 49   49  11  0.975  0.146  -0.204  
 50   50   8  0.953  0.093  -0.982  
 51   51   5  0.975  0.118  -0.498  
 52   52   9  0.856  0.256   0.836  
 53   53   7  0.983  0.110  -0.682  
 54   54  12  0.963  0.185   0.566  
 55   55   8  0.951  0.181   0.214  
 56   56   8  0.929  0.147  -0.221  
 57   57  10  0.942  0.127  -0.438  
 58   58  12  0.961  0.191   0.671  
 59   59   7  0.955  0.137  -0.384  
 60   60   8  0.925  0.155  -0.108  
 61   61   7  0.927  0.234   1.344  
 62   62   8  0.914  0.390   3.201  
 63   63   9  0.854  0.408   3.156  
 64   64   8  0.958  0.139  -0.450  
 65   65   9  0.807  0.207   0.422  
 66   66  14  0.963  0.135  -0.251  
 67   67   6  0.915  0.155   0.070  
 68   68   8  0.893  0.181   0.308  
 69   69   9  0.934  0.176   0.000  
 70   70   8  0.978  0.193   0.453  
 71   71   6  0.963  0.165   0.225  
 72   72   9  0.941  0.183  -0.071  
 73   73   6  0.965  0.169   0.287  
 74   74   8  0.965  0.174       ?  
 75   75   7  0.966  0.167   0.119  
 76   76   7  0.974  0.142  -0.300  
 77   77   9  0.952  0.138  -0.630  
 78   78   7  0.976  0.130  -0.501  
 79   79  11  0.967  0.128  -0.506  
 80   80  15  0.925  0.167  -0.270  
 81   81  15  0.925  0.167  -0.270  
 82   82   7  0.956  0.125  -0.438  
 83   83   7  0.981  0.131  -0.341  
 84   84   5  0.988  0.152   0.053  
 85   85   8  0.967  0.210   0.687  
 86   86   7  0.963  0.235   1.258  
 87   87   9  0.961  0.162  -0.190  
 88   88   9  0.968  0.127  -0.766  
 89   89   8  0.975  0.171   0.085  
 90   90   7  0.982  0.148  -0.199  
 91   91   9  0.964  0.116  -0.903  
 92   92   8  0.940  0.156  -0.094  
 93   93  10  0.972  0.123  -0.498  
 94   94  11  0.948  0.183   0.415  
 95   95   6  0.911  0.170   0.303  
 96   96  12  0.854  0.258   1.849  
 97   97   4  0.884  0.274   1.893  
 98   98   5  0.944  0.311   1.692  
 99   99   6  0.896  0.140  -0.163  
100  100  13  0.890  0.199       ?  
101  101  13  0.890  0.199       ?  
102  102  12  0.928  0.195   0.742  
103  103   8  0.926  0.204   0.637  
104  104   4  0.961  0.100  -0.666  
105  105  11  0.919  0.214   0.406  
106  106  11  0.968  0.160   0.030  
107  107  19  0.941  0.213   0.393  
108  108  19  0.941  0.213   0.393  
109  109   6  0.958  0.231   1.250  
110  110   7  0.973  0.270   1.844  
111  111   6  0.972  0.327   2.741  
112  112   8  0.974  0.264   1.568  
113  113  12  0.973  0.166   0.232  
114  114  10  0.966  0.127  -0.438  
115  115  14  0.926  0.205   1.060  
116  116   5  0.976  0.295   2.371  
117  117   8  0.945  0.321   2.364  
118  118   9  0.872  0.357   2.091  
119  119   4  0.897  0.236   1.334  
120  120  14  0.972  0.106  -0.794  
121  121   9  0.932  0.226   0.341  
122  122  14  0.963  0.227   1.472  
123  123  10  0.979  0.143  -0.197  
124  124  11  0.971  0.237   1.320  
125  125  10  0.982  0.283   1.908  
126  126   9  0.984  0.277   1.374  
127  127   8  0.959  0.259   1.486  
128  128   7  0.956  0.194   0.682  
129  129   7  0.974  0.116  -0.500  
130  130   8  0.941  0.164  -0.064  
131  131   8  0.882  0.254   1.286  
132  132   7  0.940  0.313   2.578  
133  133   7  0.783  0.527   5.846  
134  134  13  0.959  0.180       ?  
135  135   4  0.887  0.589       ?  
136  136   1  0.982  0.046       ?  
137  137   1  0.770  0.876       ?  
138  138   1  0.856  0.292       ?  
139  139   1  0.984  0.579       ?  
140  140   1  0.695  0.467       ?  
141  141   1  0.883  0.349       ?  
142  142   1  0.874  0.729       ?  
143  143   1  0.751  0.550       ?  
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity   4.02b-467                                                             Y  
2  mogul        "1.8.5 (274361), CSD as541be (2020)"                                  Y  
3  eds          2.31.2                                                                Y  
4  dcc          "2.26  (2020-01-20)"                                                  Y  
5  xtriage      1.13                                                                  Y  
6  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
