data_6XX3

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  6XX3
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    6XX3
_pdbx_vrpt_summary.PDB_deposition_date         2020-01-26
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2024-01-24
_pdbx_vrpt_summary.report_creation_date        2024-01-15:16:00
_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      "Proto-oncogene tyrosine-protein kinase Src"  
2  branched     "Cyclic 2,3-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-2,6-di-O-methyl-alpha-D-glucopyranose-(1-4)-2-O-methyl-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-3-O-methyl-alpha-D-glucopyranose"  
3  non-polymer  "COPPER (II) 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  1.36  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   95.53  141614     ?     ?  
 2  2  1   90.26    1551  1.34  1.38  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    1530  1.34  1.38  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    1530  1.34  1.38  
 7  1  4   14.24  127900     ?     ?  
 8  2  4   15.60    1487  1.34  1.38  
 9  1  5   93.80  130704     ?     ?  
10  2  5   63.21    1509  1.34  1.38  
#
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  100.00  
4  6  3  A  1  1  A  100.00  
5  7  4  A  1  1  A   14.24  
6  8  4  A  1  1  A   15.60  
#
loop_
_pdbx_vrpt_summary_entity_geometry.ordinal
_pdbx_vrpt_summary_entity_geometry.PDB_model_num
_pdbx_vrpt_summary_entity_geometry.entity_id
_pdbx_vrpt_summary_entity_geometry.label_asym_id
_pdbx_vrpt_summary_entity_geometry.auth_asym_id
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
1  1  1  A  A  0.74  0.47   450   613  
2  1  2  B  B     ?     ?     ?     ?  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.00
_pdbx_vrpt_summary_geometry.clashscore                     1.06
_pdbx_vrpt_summary_geometry.num_H_reduce                   425
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 450
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.47
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                613
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.74
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 133.152
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            50.866
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         18.626
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.68(1.36A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        13294
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.539
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.339
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.480
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.317
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.962
_pdbx_vrpt_summary_diffraction.twin_fraction             -h,-k,l:0.055
_pdbx_vrpt_summary_diffraction.DCC_R                     0.18
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.18
_pdbx_vrpt_summary_diffraction.EDS_R                     0.19
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.36
_pdbx_vrpt_summary_diffraction.EDS_res_low               17.78
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[20.735,20.735,15.205,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.293
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 10.64% 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         99.54
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      705
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.30
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     7.41
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.36
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        17.78
_pdbx_vrpt_summary_diffraction.PDB_R                     0.18
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.20
#
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
_pdbx_vrpt_model_instance.ligand_of_interest
  1  1  1  A   2  SER  A   82  .  ?        ?     ?     ?     ?  ?     
  2  1  1  A   3  HIS  A   83  .  ?        ?     ?     ?     ?  ?     
  3  1  1  A   4  MET  A   84  .  ?        ?     ?     ?     ?  ?     
  4  1  1  A   5  THR  A   85  .  ?        ?     ?     ?     ?  ?     
  5  1  1  A   6  PHE  A   86  .  ?        ?     ?     ?     ?  ?     
  6  1  1  A   7  VAL  A   87  .  ?        ?     ?     ?     ?  ?     
  7  1  1  A   8  ALA  A   88  .  ?        ?     ?     ?     ?  ?     
  8  1  1  A   9  LEU  A   89  .  ?        ?     ?     ?     ?  ?     
  9  1  1  A  10  TYR  A   90  .  ?        ?     ?     ?     ?  ?     
 10  1  1  A  11  ASP  A   91  .  ?        ?     ?     ?     ?  ?     
 11  1  1  A  12  TYR  A   92  .  ?        ?     ?     ?     ?  ?     
 12  1  1  A  13  GLU  A   93  .  ?        ?     ?     ?     ?  ?     
 13  1  1  A  14  SER  A   94  .  ?        ?     ?     ?     ?  ?     
 14  1  1  A  15  ARG  A   95  .  ?        ?     ?     ?     ?  ?     
 15  1  1  A  16  THR  A   96  .  ?        ?     ?     ?     ?  ?     
 16  1  1  A  17  GLU  A   97  .  ?        ?     ?     ?     ?  ?     
 17  1  1  A  18  THR  A   98  .  ?        ?     ?     ?     ?  ?     
 18  1  1  A  19  ASP  A   99  .  ?        ?     ?     ?     ?  ?     
 19  1  1  A  20  LEU  A  100  .  ?        ?     ?     ?     ?  ?     
 20  1  1  A  21  SER  A  101  .  ?        ?     ?     ?     ?  ?     
 21  1  1  A  22  PHE  A  102  .  ?        ?     ?     ?     ?  ?     
 22  1  1  A  23  LYS  A  103  .  ?        ?     ?     ?     ?  ?     
 23  1  1  A  24  LYS  A  104  .  ?        ?     ?     ?     ?  ?     
 24  1  1  A  25  GLY  A  105  .  ?        ?     ?     ?     ?  ?     
 25  1  1  A  26  GLU  A  106  .  ?        ?     ?     ?     ?  ?     
 26  1  1  A  27  ARG  A  107  .  ?        ?     ?     ?     ?  ?     
 27  1  1  A  28  LEU  A  108  .  ?        ?     ?     ?     ?  ?     
 28  1  1  A  29  GLN  A  109  .  ?        ?     ?     ?     ?  ?     
 29  1  1  A  30  ILE  A  110  .  ?        ?     ?     ?     ?  ?     
 30  1  1  A  31  VAL  A  111  .  ?        ?     ?     ?     ?  ?     
 31  1  1  A  37  ASP  A  117  .  ?        ?     ?     ?     ?  ?     
 32  1  1  A  38  TRP  A  118  .  ?        ?     ?     ?     ?  ?     
 33  1  1  A  39  TRP  A  119  .  ?        ?     ?     ?     ?  ?     
 34  1  1  A  40  LEU  A  120  .  ?        ?     ?     ?     ?  ?     
 35  1  1  A  41  ALA  A  121  .  ?        ?     ?     ?     ?  ?     
 36  1  1  A  42  ARG  A  122  .  ?        ?     ?     ?     ?  ?     
 37  1  1  A  43  SER  A  123  .  ?        ?     ?     ?     ?  ?     
 38  1  1  A  44  LEU  A  124  .  ?        ?     ?     ?     ?  ?     
 39  1  1  A  45  THR  A  125  .  ?        ?     ?     ?     ?  ?     
 40  1  1  A  46  THR  A  126  .  ?        ?     ?     ?     ?  ?     
 41  1  1  A  47  GLY  A  127  .  ?        ?     ?     ?     ?  ?     
 42  1  1  A  48  GLU  A  128  .  ?        ?     ?     ?     ?  ?     
 43  1  1  A  49  THR  A  129  A  ?        ?     ?     ?     ?  ?     
 44  1  1  A  49  THR  A  129  B  ?        ?     ?     ?     ?  ?     
 45  1  1  A  50  GLY  A  130  .  ?        ?     ?     ?     ?  ?     
 46  1  1  A  51  TYR  A  131  .  ?        ?     ?     ?     ?  ?     
 47  1  1  A  52  ILE  A  132  .  ?        ?     ?     ?     ?  ?     
 48  1  1  A  53  PRO  A  133  .  ?        ?     ?     ?     ?  ?     
 49  1  1  A  54  SER  A  134  .  ?        ?     ?     ?     ?  ?     
 50  1  1  A  55  ASN  A  135  .  ?        ?     ?     ?     ?  ?     
 51  1  1  A  56  TYR  A  136  .  ?        ?     ?     ?     ?  ?     
 52  1  1  A  57  VAL  A  137  .  ?        ?     ?     ?     ?  ?     
 53  1  1  A  58  ALA  A  138  .  ?        ?     ?     ?     ?  ?     
 54  1  1  A  59  PRO  A  139  .  ?        ?     ?     ?     ?  ?     
 55  1  1  A  60  SER  A  140  .  ?        ?     ?     ?     ?  ?     
 56  1  2  B   .  ZB1  B    1  .  ?        ?     1     ?     ?  ?     
 57  1  2  B   .  GLC  B    2  .  ?        ?     2     ?     ?  ?     
 58  1  2  B   .  GLC  B    3  .  ?        ?     ?     1     1  ?     
 59  1  2  B   .  ZB2  B    4  .  ?        ?     1     ?     ?  ?     
 60  1  2  B   .  ZB3  B    5  .  ?        1     1     1     3  ?     
 61  1  2  B   .  ZB2  B    6  .  ?        ?     1     1     ?  ?     
 62  1  2  B   .  ZB0  B    7  .  ?        ?     1     ?     ?  ?     
 63  1  3  C   .  CU   A  202  .  ?        ?     ?     ?     ?  Y     
 64  1  4  D   .  HOH  A  301  .  ?        1     ?     ?     ?  ?     
 65  1  4  D   .  HOH  A  302  .  ?        ?     ?     ?     ?  ?     
 66  1  4  D   .  HOH  A  303  .  ?        ?     ?     ?     ?  ?     
 67  1  4  D   .  HOH  A  304  .  ?        ?     ?     ?     ?  ?     
 68  1  4  D   .  HOH  A  305  .  ?        ?     ?     ?     ?  ?     
 69  1  4  D   .  HOH  A  306  .  ?        ?     ?     ?     ?  ?     
 70  1  4  D   .  HOH  A  307  .  ?        ?     ?     ?     ?  ?     
 71  1  4  D   .  HOH  A  308  .  ?        ?     ?     ?     ?  ?     
 72  1  4  D   .  HOH  A  309  .  ?        ?     ?     ?     ?  ?     
 73  1  4  D   .  HOH  A  310  .  ?        ?     ?     ?     ?  ?     
 74  1  4  D   .  HOH  A  311  .  ?        ?     ?     ?     ?  ?     
 75  1  4  D   .  HOH  A  312  .  ?        ?     ?     ?     ?  ?     
 76  1  4  D   .  HOH  A  313  .  ?        ?     ?     ?     ?  ?     
 77  1  4  D   .  HOH  A  314  .  ?        ?     ?     ?     ?  ?     
 78  1  4  D   .  HOH  A  315  .  ?        ?     ?     ?     ?  ?     
 79  1  4  D   .  HOH  A  316  .  ?        ?     ?     ?     ?  ?     
 80  1  4  D   .  HOH  A  317  .  ?        ?     ?     ?     ?  ?     
 81  1  4  D   .  HOH  A  318  .  ?        ?     ?     ?     ?  ?     
 82  1  4  D   .  HOH  A  319  .  ?        ?     ?     ?     ?  ?     
 83  1  4  D   .  HOH  A  320  .  ?        ?     ?     ?     ?  ?     
 84  1  4  D   .  HOH  A  321  .  ?        ?     ?     ?     ?  ?     
 85  1  4  D   .  HOH  A  322  .  ?        ?     ?     ?     ?  ?     
 86  1  4  D   .  HOH  A  323  .  ?        ?     ?     ?     ?  ?     
 87  1  4  D   .  HOH  A  324  .  ?        ?     ?     ?     ?  ?     
 88  1  4  D   .  HOH  A  325  .  ?        ?     ?     ?     ?  ?     
 89  1  4  D   .  HOH  A  326  .  ?        ?     ?     ?     ?  ?     
 90  1  4  D   .  HOH  A  327  .  ?        ?     ?     ?     ?  ?     
 91  1  4  D   .  HOH  A  328  .  ?        ?     ?     ?     ?  ?     
 92  1  4  D   .  HOH  A  329  .  ?        ?     ?     ?     ?  ?     
 93  1  4  D   .  HOH  A  330  .  ?        ?     ?     ?     ?  ?     
 94  1  4  D   .  HOH  A  331  .  ?        ?     ?     ?     ?  ?     
 95  1  4  D   .  HOH  A  332  .  ?        ?     ?     ?     ?  ?     
 96  1  4  D   .  HOH  A  333  .  ?        ?     ?     ?     ?  ?     
 97  1  4  D   .  HOH  A  334  .  ?        ?     ?     ?     ?  ?     
 98  1  4  D   .  HOH  A  335  .  ?        ?     ?     ?     ?  ?     
 99  1  4  D   .  HOH  A  336  .  ?        ?     ?     ?     ?  ?     
100  1  4  D   .  HOH  A  337  .  ?        ?     ?     ?     ?  ?     
101  1  4  D   .  HOH  A  338  .  ?        ?     ?     ?     ?  ?     
102  1  4  D   .  HOH  A  339  .  ?        ?     ?     ?     ?  ?     
103  1  4  D   .  HOH  A  340  .  ?        ?     ?     ?     ?  ?     
104  1  4  D   .  HOH  A  341  .  ?        ?     ?     ?     ?  ?     
#
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  ?             ?       ?  ?           1  47.200     5  0.29     7  0.89  molprobity  1.000  
  2    2  p-80     -100.8     9.8  Favored     6  43.310    11  0.19    15  0.32  molprobity  1.000  
  3    3  mmt       -99.2    10.6  Favored     9  34.570     8  0.29    10  0.81  molprobity  1.000  
  4    4  m         -96.5   129.1  Favored     7  24.630     7  0.39    10  0.98  molprobity  1.000  
  5    5  m-85     -126.3   163.2  Favored     9  20.310    12  0.50    16  0.74  molprobity  1.000  
  6    6  p        -126.9   140.7  Favored     9  17.700     7  0.57    10  0.57  molprobity  1.000  
  7    7  ?         -72.0   129.8  Favored     5  17.380     5  0.26     7  0.45  molprobity  1.000  
  8    8  mt        -85.4   -21.1  Favored    11  20.710     8  0.42    11  0.72  molprobity  1.000  
  9    9  m-85     -147.4   158.2  Favored     9  22.290    13  0.77    18  0.70  molprobity  1.000  
 10   10  m-20      -67.4   148.9  Favored     4  25.260     8  0.47    11  1.47  molprobity  1.000  
 11   11  t80      -143.6   131.1  Favored     9  18.180    13  0.61    18  0.50  molprobity  1.000  
 12   12  tt0      -102.3   127.0  Favored     6  34.000     9  0.44    12  0.48  molprobity  1.000  
 13   13  t         -54.0   139.3  Favored     5  21.120     6  0.35     8  0.77  molprobity  1.000  
 14   14  mpt_?    -104.3   -25.2  Favored    13  22.530    11  0.56    14  0.94  molprobity  1.000  
 15   15  p        -135.0   179.7  Favored     7  24.720     7  0.48    10  0.85  molprobity  1.000  
 16   16  pt-20     -80.2    -7.5  Favored     6  35.480     9  0.42    12  0.69  molprobity  1.000  
 17   17  p        -108.4   -12.5  Favored     7  17.570     7  0.41    10  0.93  molprobity  1.000  
 18   18  p-10      -93.2   166.2  Favored     4  18.480     8  0.48    11  0.76  molprobity  1.000  
 19   19  tp       -116.9   129.8  Favored    11  21.460     8  0.50    11  1.62  molprobity  1.000  
 20   20  m         -77.3   151.6  Favored     5  20.010     6  0.25     8  0.70  molprobity  1.000  
 21   21  p90      -159.8   162.1  Favored     9  17.500    12  0.58    16  0.75  molprobity  1.000  
 22   22  ?        -108.5   149.2  Favored     2  20.810     5  0.27     7  0.44  molprobity  1.000  
 23   23  tttt      -47.9   135.9  Favored    13  27.740     9  0.31    11  0.38  molprobity  1.000  
 24   24  ?          88.1   -14.6  Favored     3  21.530     4  0.26     5  0.52  molprobity  1.000  
 25   25  tt0       -68.6   136.1  Favored     6  21.840     9  0.62    12  0.73  molprobity  1.000  
 26   26  mtm105    -92.7   145.7  Favored    13  23.290    11  0.52    14  1.35  molprobity  1.000  
 27   27  mt       -135.3   132.2  Favored    11  19.100     8  0.41    11  0.81  molprobity  1.000  
 28   28  tp60      -99.2   119.6  Favored     8  26.300     9  0.43    12  0.56  molprobity  1.000  
 29   29  mm        -79.6   126.7  Favored    11  28.360     8  0.41    11  0.55  molprobity  1.000  
 30   30  t             ?       ?  ?           9  36.800     6  0.32     7  0.38  molprobity  1.000  
 31   31  ?             ?       ?  ?           1  34.350     5  0.45     7  0.65  molprobity  1.000  
 32   32  m95      -124.6   125.2  Favored    10  19.660    16  0.48    23  0.43  molprobity  1.000  
 33   33  m0       -116.1   142.2  Favored    10  22.170    16  0.55    23  0.60  molprobity  1.000  
 34   34  tp        -79.2   127.6  Favored    11  19.750     8  0.45    11  0.91  molprobity  1.000  
 35   35  ?        -139.9   157.8  Favored     5  17.340     5  0.37     7  0.57  molprobity  1.000  
 36   36  ttp-105  -116.3   125.2  Favored    13  28.350    11  0.70    14  0.92  molprobity  1.000  
 37   37  t         -66.2   129.0  Favored     5  16.690     6  0.20     8  0.64  molprobity  1.000  
 38   38  mt        -84.2     1.7  Favored    11  19.490     8  0.24    11  0.79  molprobity  1.000  
 39   39  m         -95.4   -52.8  Favored     7  20.440     7  0.26    10  0.74  molprobity  1.000  
 40   40  p         -99.9   -15.1  Favored     7  19.670     7  0.19    10  0.75  molprobity  1.000  
 41   41  ?          72.5     1.0  Favored     3  20.340     4  0.59     5  0.63  molprobity  1.000  
 42   42  mt-10     -79.3   149.1  Favored     6  30.450     9  0.48    12  0.71  molprobity  1.000  
 43   43  m        -116.9   136.0  Favored     7  22.180     7  0.24    10  0.41  molprobity  1.000  
 44   44  m        -116.9   136.0  Favored     7  22.180     7  0.24    10  0.41  molprobity  1.000  
 45   45  ?        -176.8  -179.2  Favored     3  16.020     4  0.39     5  0.87  molprobity  1.000  
 46   46  m-85      -88.8   141.1  Favored     9  15.570    13  0.55    18  0.63  molprobity  1.000  
 47   47  pt       -127.0   152.2  Favored    11  15.270     8  0.36    12  0.69  molprobity  1.000  
 48   48  Cg_endo   -76.8   121.5  Favored     7  18.450     8  0.52    11  0.71  molprobity  1.000  
 49   49  p         -66.5   -23.8  Favored     5  20.500     6  0.32     8  0.46  molprobity  1.000  
 50   50  p-10      -76.2    -6.2  Favored     6  26.390     8  0.75    11  0.45  molprobity  1.000  
 51   51  m-85      -91.9    -1.5  Favored     9  20.820    13  0.54    18  0.67  molprobity  1.000  
 52   52  m        -131.3   152.5  Favored     9  15.970     7  0.46    10  0.56  molprobity  1.000  
 53   53  ?        -133.7   159.2  Favored     5  17.950     5  0.45     8  0.54  molprobity  1.000  
 54   54  Cg_exo    -57.5   141.4  Favored     7  21.360     8  0.29    11  0.44  molprobity  1.000  
 55   55  t             ?       ?  ?           5  30.710     5  0.18     5  0.57  molprobity  1.000  
 56   56  ?             ?       ?  ?           ?  21.810    12  1.05    15  0.79  mogul       0.540  
 57   57  ?             ?       ?  ?           9  20.430    11  1.29    15  0.95  mogul       0.540  
 58   58  ?             ?       ?  ?           9  23.550    11  0.78    15  1.03  mogul       0.540  
 59   59  ?             ?       ?  ?           ?  29.000    12  0.95    16  0.77  mogul       0.540  
 60   60  ?             ?       ?  ?           ?  38.800    13  0.95    17  0.91  mogul       0.540  
 61   61  ?             ?       ?  ?           ?  27.990    12  1.06    16  1.08  mogul       0.540  
 62   62  ?             ?       ?  ?           ?  25.940    13  0.84    17  0.66  mogul       0.540  
 63   63  ?             ?       ?  ?           ?  66.830     ?     ?     ?     ?  ?           1.000  
 64   64  ?             ?       ?  ?           ?  28.460     ?     ?     ?     ?  ?           0.500  
 65   65  ?             ?       ?  ?           ?  46.660     ?     ?     ?     ?  ?           1.000  
 66   66  ?             ?       ?  ?           ?  39.680     ?     ?     ?     ?  ?           1.000  
 67   67  ?             ?       ?  ?           ?  33.270     ?     ?     ?     ?  ?           1.000  
 68   68  ?             ?       ?  ?           ?  44.540     ?     ?     ?     ?  ?           1.000  
 69   69  ?             ?       ?  ?           ?  32.710     ?     ?     ?     ?  ?           1.000  
 70   70  ?             ?       ?  ?           ?  35.970     ?     ?     ?     ?  ?           1.000  
 71   71  ?             ?       ?  ?           ?  27.890     ?     ?     ?     ?  ?           1.000  
 72   72  ?             ?       ?  ?           ?  35.330     ?     ?     ?     ?  ?           1.000  
 73   73  ?             ?       ?  ?           ?  36.530     ?     ?     ?     ?  ?           1.000  
 74   74  ?             ?       ?  ?           ?  22.570     ?     ?     ?     ?  ?           1.000  
 75   75  ?             ?       ?  ?           ?  51.150     ?     ?     ?     ?  ?           1.000  
 76   76  ?             ?       ?  ?           ?  41.350     ?     ?     ?     ?  ?           1.000  
 77   77  ?             ?       ?  ?           ?  21.440     ?     ?     ?     ?  ?           1.000  
 78   78  ?             ?       ?  ?           ?  32.770     ?     ?     ?     ?  ?           1.000  
 79   79  ?             ?       ?  ?           ?  35.140     ?     ?     ?     ?  ?           1.000  
 80   80  ?             ?       ?  ?           ?  34.270     ?     ?     ?     ?  ?           1.000  
 81   81  ?             ?       ?  ?           ?  21.730     ?     ?     ?     ?  ?           1.000  
 82   82  ?             ?       ?  ?           ?  29.740     ?     ?     ?     ?  ?           1.000  
 83   83  ?             ?       ?  ?           ?  39.340     ?     ?     ?     ?  ?           1.000  
 84   84  ?             ?       ?  ?           ?  35.030     ?     ?     ?     ?  ?           1.000  
 85   85  ?             ?       ?  ?           ?  41.240     ?     ?     ?     ?  ?           1.000  
 86   86  ?             ?       ?  ?           ?  33.690     ?     ?     ?     ?  ?           1.000  
 87   87  ?             ?       ?  ?           ?  35.100     ?     ?     ?     ?  ?           1.000  
 88   88  ?             ?       ?  ?           ?  29.890     ?     ?     ?     ?  ?           1.000  
 89   89  ?             ?       ?  ?           ?  19.620     ?     ?     ?     ?  ?           1.000  
 90   90  ?             ?       ?  ?           ?  38.480     ?     ?     ?     ?  ?           1.000  
 91   91  ?             ?       ?  ?           ?  24.990     ?     ?     ?     ?  ?           1.000  
 92   92  ?             ?       ?  ?           ?  39.630     ?     ?     ?     ?  ?           1.000  
 93   93  ?             ?       ?  ?           ?  35.810     ?     ?     ?     ?  ?           1.000  
 94   94  ?             ?       ?  ?           ?  42.560     ?     ?     ?     ?  ?           1.000  
 95   95  ?             ?       ?  ?           ?  31.580     ?     ?     ?     ?  ?           1.000  
 96   96  ?             ?       ?  ?           ?  33.290     ?     ?     ?     ?  ?           1.000  
 97   97  ?             ?       ?  ?           ?  38.350     ?     ?     ?     ?  ?           1.000  
 98   98  ?             ?       ?  ?           ?  41.820     ?     ?     ?     ?  ?           1.000  
 99   99  ?             ?       ?  ?           ?  39.560     ?     ?     ?     ?  ?           1.000  
100  100  ?             ?       ?  ?           ?  40.630     ?     ?     ?     ?  ?           1.000  
101  101  ?             ?       ?  ?           ?  37.260     ?     ?     ?     ?  ?           1.000  
102  102  ?             ?       ?  ?           ?  37.080     ?     ?     ?     ?  ?           1.000  
103  103  ?             ?       ?  ?           ?  39.700     ?     ?     ?     ?  ?           1.000  
104  104  ?             ?       ?  ?           ?  39.320     ?     ?     ?     ?  ?           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  60  O3  1  0.51  2.19  
2  64  O   1  0.51  2.19  
#
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  56  O5  C1  1.40  1.43  1714  0.02  -2.33  0.00  
2  57  C1  C2  1.57  1.52   387  0.02   2.17  0.00  
3  57  O2  C2  1.38  1.43  7752  0.02  -2.47  0.00  
4  59  C1  C2  1.55  1.51  1427  0.02   2.09  0.00  
5  60  O5  C1  1.40  1.43  1714  0.02  -2.19  0.00  
6  61  O5  C1  1.40  1.43  1714  0.02  -2.18  0.00  
7  62  O5  C1  1.40  1.43  1714  0.02  -2.02  0.00  
#
loop_
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_pdbx_vrpt_instance_mogul_angle_outliers.obsval
_pdbx_vrpt_instance_mogul_angle_outliers.mean
_pdbx_vrpt_instance_mogul_angle_outliers.numobs
_pdbx_vrpt_instance_mogul_angle_outliers.stdev
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff
1  58  C6  C5  C4  107.61  113.00  1340  2.34  -2.30  0.00  
2  60  C1  O5  C5  115.43  112.19    88  1.35   2.39  0.48  
3  61  C1  O5  C5  116.38  112.19    88  1.35   3.09  1.43  
#
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  58  O5  C5  C6  O6     39.66  27.08  6600  15.40  0.57  1.79  
2  60  C4  C5  C6  O6   -122.42  57.89  2808  13.69  2.62  0.18  
3  60  O5  C5  C6  O6    113.83  45.67  2847   9.05  4.64  0.18  
4  60  C5  C6  O6  C6M  -133.73  38.54  1314   9.80  0.25  2.36  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   5  0.933  0.116   0.785  
  2    2  10  0.955  0.176   1.906  
  3    3   8  0.881  0.150   1.707  
  4    4   7  0.970  0.057  -0.453  
  5    5  11  0.968  0.102   1.010  
  6    6   7  0.984  0.078   0.040  
  7    7   5  0.970  0.073   0.008  
  8    8   8  0.963  0.060  -0.637  
  9    9  12  0.966  0.086   0.517  
 10   10   8  0.853  0.132   0.822  
 11   11  12  0.959  0.101   1.038  
 12   12   9  0.919  0.177   1.183  
 13   13   6  0.965  0.085   0.136  
 14   14  11  0.925  0.080  -0.276  
 15   15   7  0.973  0.074   0.003  
 16   16   9  0.862  0.219   1.880  
 17   17   7  0.963  0.076   0.056  
 18   18   8  0.956  0.092   0.081  
 19   19   8  0.942  0.121   1.376  
 20   20   6  0.938  0.080   0.031  
 21   21  11  0.963  0.132   2.041  
 22   22   5  0.948  0.080  -0.500  
 23   23   9  0.972  0.069  -0.696  
 24   24   4  0.992  0.078   0.122  
 25   25   9  0.946  0.076  -0.495  
 26   26  11  0.929  0.107   0.245  
 27   27   8  0.954  0.140   2.003  
 28   28   9  0.943  0.104   0.201  
 29   29   8  0.902  0.108   1.073  
 30   30   7  0.861  0.136   1.960  
 31   31   5  0.896  0.110   0.415  
 32   32  14  0.953  0.085   0.572  
 33   33  14  0.947  0.087   0.646  
 34   34   8  0.970  0.070  -0.307  
 35   35   5  0.976  0.107   0.922  
 36   36  11  0.900  0.130   0.689  
 37   37   6  0.985  0.086   0.157  
 38   38   8  0.982  0.079  -0.010  
 39   39   7  0.980  0.048  -0.694  
 40   40   7  0.972  0.081   0.190  
 41   41   4  0.988  0.048  -0.558  
 42   42   9  0.886  0.165   0.983  
 43   43  11  0.971  0.089   0.405  
 44   44  11  0.971  0.089   0.405  
 45   45   4  0.989  0.126   1.211  
 46   46  12  0.972  0.077   0.205  
 47   47   8  0.981  0.152   2.673  
 48   48   7  0.985  0.142   1.534  
 49   49   6  0.979  0.067  -0.241  
 50   50   8  0.913  0.137   1.108  
 51   51  12  0.973  0.108   1.281  
 52   52   7  0.985  0.158   2.689  
 53   53   5  0.986  0.102   0.788  
 54   54   7  0.979  0.096   0.442  
 55   55   6  0.926  0.081   0.052  
 56   56  12  0.908  0.125       ?  
 57   57  11  0.880  0.205       ?  
 58   58  11  0.916  0.113       ?  
 59   59  12  0.910  0.117       ?  
 60   60  13  0.891  0.322       ?  
 61   61  12  0.841  0.185       ?  
 62   62  13  0.944  0.115       ?  
 63   63   1  0.953  0.052       ?  
 64   64   1  0.766  0.570       ?  
 65   65   1  0.881  0.084       ?  
 66   66   1  0.928  0.117       ?  
 67   67   1  0.941  0.099       ?  
 68   68   1  0.939  0.340       ?  
 69   69   1  0.866  0.208       ?  
 70   70   1  0.816  0.117       ?  
 71   71   1  0.880  0.136       ?  
 72   72   1  0.882  0.364       ?  
 73   73   1  0.859  0.255       ?  
 74   74   1  0.959  0.147       ?  
 75   75   1  0.868  0.258       ?  
 76   76   1  0.801  0.124       ?  
 77   77   1  0.972  0.066       ?  
 78   78   1  0.889  0.114       ?  
 79   79   1  0.951  0.109       ?  
 80   80   1  0.892  0.104       ?  
 81   81   1  0.958  0.084       ?  
 82   82   1  0.920  0.102       ?  
 83   83   1  0.885  0.092       ?  
 84   84   1  0.905  0.119       ?  
 85   85   1  0.849  0.153       ?  
 86   86   1  0.953  0.108       ?  
 87   87   1  0.944  0.084       ?  
 88   88   1  0.827  0.154       ?  
 89   89   1  0.935  0.182       ?  
 90   90   1  0.912  0.176       ?  
 91   91   1  0.977  0.174       ?  
 92   92   1  0.862  0.200       ?  
 93   93   1  0.924  0.083       ?  
 94   94   1  0.810  0.113       ?  
 95   95   1  0.800  0.110       ?  
 96   96   1  0.876  0.109       ?  
 97   97   1  0.939  0.149       ?  
 98   98   1  0.734  0.273       ?  
 99   99   1  0.845  0.078       ?  
100  100   1  0.879  0.073       ?  
101  101   1  0.837  0.196       ?  
102  102   1  0.849  0.113       ?  
103  103   1  0.919  0.169       ?  
104  104   1  0.950  0.148       ?  
#
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  
##
