data_1DQ7

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1DQ7
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    1DQ7
_pdbx_vrpt_summary.PDB_deposition_date         1999-12-30
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2011-07-13
_pdbx_vrpt_summary.report_creation_date        2024-06-13:03:47
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,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  NEUROTOXIN  
2  water    water       
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  1  
C  2  
D  2  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.2  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      
#
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   4.96  141614     ?     ?  
2  2  1   3.11    5594  2.20  2.20  
3  1  2  19.33  138981     ?     ?  
4  2  2  18.61    5503  2.20  2.20  
5  1  3  16.34  138945     ?     ?  
6  2  3  18.51    5504  2.20  2.20  
#
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    9.39  
2  4  2  A  1  1  A    6.78  
3  5  3  A  1  1  A   13.15  
4  6  3  A  1  1  A   13.90  
5  3  2  B  1  1  B  100.00  
6  4  2  B  1  1  B  100.00  
7  5  3  B  1  1  B   20.31  
8  6  3  B  1  1  B   24.09  
#
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  0.60  0.38  505  688  
2  1  1  B  B  0.61  0.36  505  688  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.81
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       6.60
_pdbx_vrpt_summary_geometry.clashscore                     27.03
_pdbx_vrpt_summary_geometry.num_H_reduce                   870
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 1010
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.37
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1376
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.61
#
_pdbx_vrpt_summary_diffraction.exp_method           x-ray
_pdbx_vrpt_summary_diffraction.ordinal              1
_pdbx_vrpt_summary_diffraction.PDB_resolution_high  2.20
_pdbx_vrpt_summary_diffraction.PDB_resolution_low   14.92
_pdbx_vrpt_summary_diffraction.PDB_R                0.21
_pdbx_vrpt_summary_diffraction.PDB_Rfree            0.28
#
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
  1  1  1  A   1  GLY  A    1  .  ?        ?  
  2  1  1  A   2  GLU  A    2  .  ?        ?  
  3  1  1  A   3  ASP  A    3  .  ?        ?  
  4  1  1  A   4  GLY  A    4  .  ?        ?  
  5  1  1  A   5  TYR  A    5  .  ?        ?  
  6  1  1  A   6  ILE  A    6  .  ?        1  
  7  1  1  A   7  ALA  A    7  .  ?        ?  
  8  1  1  A   8  ASP  A    8  .  ?        1  
  9  1  1  A   9  GLY  A    9  .  ?        ?  
 10  1  1  A  10  ASP  A   10  .  ?        1  
 11  1  1  A  11  ASN  A   11  .  ?        3  
 12  1  1  A  12  CYS  A   12  .  ?        ?  
 13  1  1  A  13  THR  A   13  .  ?        ?  
 14  1  1  A  14  TYR  A   14  .  ?        ?  
 15  1  1  A  15  ILE  A   15  .  ?        ?  
 16  1  1  A  16  CYS  A   16  .  ?        ?  
 17  1  1  A  17  THR  A   17  .  ?        ?  
 18  1  1  A  18  PHE  A   18  .  ?        ?  
 19  1  1  A  19  ASN  A   19  .  ?        2  
 20  1  1  A  20  ASN  A   20  .  ?        ?  
 21  1  1  A  21  TYR  A   21  .  ?        ?  
 22  1  1  A  22  CYS  A   22  .  ?        ?  
 23  1  1  A  23  HIS  A   23  .  ?        ?  
 24  1  1  A  24  ALA  A   24  .  ?        1  
 25  1  1  A  25  LEU  A   25  .  ?        1  
 26  1  1  A  26  CYS  A   26  .  ?        ?  
 27  1  1  A  27  THR  A   27  .  ?        ?  
 28  1  1  A  28  ASP  A   28  .  ?        ?  
 29  1  1  A  29  LYS  A   29  .  ?        2  
 30  1  1  A  30  LYS  A   30  .  ?        ?  
 31  1  1  A  31  GLY  A   31  .  ?        ?  
 32  1  1  A  32  ASP  A   32  .  ?        ?  
 33  1  1  A  33  SER  A   33  .  ?        ?  
 34  1  1  A  34  GLY  A   34  .  ?        ?  
 35  1  1  A  35  ALA  A   35  .  ?        ?  
 36  1  1  A  36  CYS  A   36  .  ?        3  
 37  1  1  A  37  ASP  A   37  .  ?        ?  
 38  1  1  A  38  TRP  A   38  .  ?        3  
 39  1  1  A  39  TRP  A   39  .  ?        1  
 40  1  1  A  40  VAL  A   40  .  ?        4  
 41  1  1  A  41  PRO  A   41  .  ?        4  
 42  1  1  A  42  TYR  A   42  .  ?        ?  
 43  1  1  A  43  GLY  A   43  .  ?        1  
 44  1  1  A  44  VAL  A   44  .  ?        4  
 45  1  1  A  45  VAL  A   45  .  ?        ?  
 46  1  1  A  46  CYS  A   46  .  ?        ?  
 47  1  1  A  47  TRP  A   47  .  ?        ?  
 48  1  1  A  48  CYS  A   48  .  ?        ?  
 49  1  1  A  49  GLU  A   49  .  ?        ?  
 50  1  1  A  50  ASP  A   50  .  ?        ?  
 51  1  1  A  51  LEU  A   51  .  ?        ?  
 52  1  1  A  52  PRO  A   52  .  ?        2  
 53  1  1  A  53  THR  A   53  .  ?        1  
 54  1  1  A  54  PRO  A   54  .  ?        3  
 55  1  1  A  55  VAL  A   55  .  ?        ?  
 56  1  1  A  56  PRO  A   56  .  ?        ?  
 57  1  1  A  57  ILE  A   57  .  ?        ?  
 58  1  1  A  58  ARG  A   58  .  ?        ?  
 59  1  1  A  59  GLY  A   59  .  ?        3  
 60  1  1  A  60  SER  A   60  .  ?        ?  
 61  1  1  A  61  GLY  A   61  .  ?        ?  
 62  1  1  A  62  LYS  A   62  .  ?        ?  
 63  1  1  A  63  CYS  A   63  .  ?        ?  
 64  1  1  A  64  ARG  A   64  .  ?        4  
 65  1  1  B   1  GLY  B    1  .  ?        ?  
 66  1  1  B   2  GLU  B    2  .  ?        ?  
 67  1  1  B   3  ASP  B    3  .  ?        ?  
 68  1  1  B   4  GLY  B    4  .  ?        ?  
 69  1  1  B   5  TYR  B    5  .  ?        ?  
 70  1  1  B   6  ILE  B    6  .  ?        ?  
 71  1  1  B   7  ALA  B    7  .  ?        ?  
 72  1  1  B   8  ASP  B    8  .  ?        ?  
 73  1  1  B   9  GLY  B    9  .  ?        ?  
 74  1  1  B  10  ASP  B   10  .  ?        ?  
 75  1  1  B  11  ASN  B   11  .  ?        1  
 76  1  1  B  12  CYS  B   12  .  ?        ?  
 77  1  1  B  13  THR  B   13  .  ?        ?  
 78  1  1  B  14  TYR  B   14  .  ?        1  
 79  1  1  B  15  ILE  B   15  .  ?        3  
 80  1  1  B  16  CYS  B   16  .  ?        ?  
 81  1  1  B  17  THR  B   17  .  ?        ?  
 82  1  1  B  18  PHE  B   18  .  ?        ?  
 83  1  1  B  19  ASN  B   19  .  ?        ?  
 84  1  1  B  20  ASN  B   20  .  ?        1  
 85  1  1  B  21  TYR  B   21  .  ?        ?  
 86  1  1  B  22  CYS  B   22  .  ?        ?  
 87  1  1  B  23  HIS  B   23  .  ?        ?  
 88  1  1  B  24  ALA  B   24  .  ?        ?  
 89  1  1  B  25  LEU  B   25  .  ?        ?  
 90  1  1  B  26  CYS  B   26  .  ?        ?  
 91  1  1  B  27  THR  B   27  .  ?        ?  
 92  1  1  B  28  ASP  B   28  .  ?        ?  
 93  1  1  B  29  LYS  B   29  .  ?        ?  
 94  1  1  B  30  LYS  B   30  .  ?        1  
 95  1  1  B  31  GLY  B   31  .  ?        ?  
 96  1  1  B  32  ASP  B   32  .  ?        ?  
 97  1  1  B  33  SER  B   33  .  ?        ?  
 98  1  1  B  34  GLY  B   34  .  ?        ?  
 99  1  1  B  35  ALA  B   35  .  ?        1  
100  1  1  B  36  CYS  B   36  .  ?        1  
101  1  1  B  37  ASP  B   37  .  ?        ?  
102  1  1  B  38  TRP  B   38  .  ?        4  
103  1  1  B  39  TRP  B   39  .  ?        ?  
104  1  1  B  40  VAL  B   40  .  ?        8  
105  1  1  B  41  PRO  B   41  .  ?        2  
106  1  1  B  42  TYR  B   42  .  ?        6  
107  1  1  B  43  GLY  B   43  .  ?        ?  
108  1  1  B  44  VAL  B   44  .  ?        7  
109  1  1  B  45  VAL  B   45  .  ?        1  
110  1  1  B  46  CYS  B   46  .  ?        ?  
111  1  1  B  47  TRP  B   47  .  ?        1  
112  1  1  B  48  CYS  B   48  .  ?        ?  
113  1  1  B  49  GLU  B   49  .  ?        1  
114  1  1  B  50  ASP  B   50  .  ?        ?  
115  1  1  B  51  LEU  B   51  .  ?        ?  
116  1  1  B  52  PRO  B   52  .  ?        3  
117  1  1  B  53  THR  B   53  .  ?        1  
118  1  1  B  54  PRO  B   54  .  ?        3  
119  1  1  B  55  VAL  B   55  .  ?        ?  
120  1  1  B  56  PRO  B   56  .  ?        ?  
121  1  1  B  57  ILE  B   57  .  ?        ?  
122  1  1  B  58  ARG  B   58  .  ?        ?  
123  1  1  B  59  GLY  B   59  .  ?        1  
124  1  1  B  60  SER  B   60  .  ?        ?  
125  1  1  B  61  GLY  B   61  .  ?        ?  
126  1  1  B  62  LYS  B   62  .  ?        ?  
127  1  1  B  63  CYS  B   63  .  ?        ?  
128  1  1  B  64  ARG  B   64  .  ?        4  
129  1  2  C   .  HOH  A   65  .  ?        ?  
130  1  2  C   .  HOH  A   66  .  ?        ?  
131  1  2  C   .  HOH  A   67  .  ?        ?  
132  1  2  C   .  HOH  A   68  .  ?        ?  
133  1  2  C   .  HOH  A   69  .  ?        ?  
134  1  2  C   .  HOH  A   70  .  ?        ?  
135  1  2  C   .  HOH  A   71  .  ?        ?  
136  1  2  C   .  HOH  A   72  .  ?        ?  
137  1  2  C   .  HOH  A   73  .  ?        ?  
138  1  2  C   .  HOH  A   74  .  ?        ?  
139  1  2  C   .  HOH  A   75  .  ?        ?  
140  1  2  C   .  HOH  A   76  .  ?        ?  
141  1  2  C   .  HOH  A   77  .  ?        ?  
142  1  2  C   .  HOH  A   78  .  ?        ?  
143  1  2  C   .  HOH  A   79  .  ?        ?  
144  1  2  C   .  HOH  A   80  .  ?        ?  
145  1  2  C   .  HOH  A   81  .  ?        ?  
146  1  2  C   .  HOH  A   82  .  ?        ?  
147  1  2  C   .  HOH  A   83  .  ?        ?  
148  1  2  C   .  HOH  A   84  .  ?        ?  
149  1  2  C   .  HOH  A   85  .  ?        ?  
150  1  2  C   .  HOH  A   86  .  ?        ?  
151  1  2  C   .  HOH  A   87  .  ?        ?  
152  1  2  C   .  HOH  A   88  .  ?        ?  
153  1  2  C   .  HOH  A   89  .  ?        ?  
154  1  2  C   .  HOH  A   90  .  ?        ?  
155  1  2  C   .  HOH  A   91  .  ?        ?  
156  1  2  C   .  HOH  A   92  .  ?        ?  
157  1  2  C   .  HOH  A   93  .  ?        ?  
158  1  2  C   .  HOH  A   94  .  ?        ?  
159  1  2  C   .  HOH  A   95  .  ?        1  
160  1  2  C   .  HOH  A   96  .  ?        ?  
161  1  2  C   .  HOH  A   97  .  ?        ?  
162  1  2  C   .  HOH  A   98  .  ?        ?  
163  1  2  C   .  HOH  A   99  .  ?        ?  
164  1  2  C   .  HOH  A  100  .  ?        ?  
165  1  2  C   .  HOH  A  101  .  ?        ?  
166  1  2  C   .  HOH  A  102  .  ?        ?  
167  1  2  C   .  HOH  A  103  .  ?        ?  
168  1  2  C   .  HOH  A  104  .  ?        ?  
169  1  2  C   .  HOH  A  105  .  ?        ?  
170  1  2  C   .  HOH  A  106  .  ?        ?  
171  1  2  C   .  HOH  A  107  .  ?        ?  
172  1  2  C   .  HOH  A  108  .  ?        ?  
173  1  2  C   .  HOH  A  109  .  ?        ?  
174  1  2  C   .  HOH  A  110  .  ?        ?  
175  1  2  C   .  HOH  A  111  .  ?        1  
176  1  2  C   .  HOH  A  112  .  ?        ?  
177  1  2  C   .  HOH  A  113  .  ?        ?  
178  1  2  C   .  HOH  A  114  .  ?        ?  
179  1  2  C   .  HOH  A  115  .  ?        ?  
180  1  2  C   .  HOH  A  116  .  ?        ?  
181  1  2  C   .  HOH  A  117  .  ?        ?  
182  1  2  C   .  HOH  A  118  .  ?        ?  
183  1  2  D   .  HOH  B   65  .  ?        ?  
184  1  2  D   .  HOH  B   66  .  ?        ?  
185  1  2  D   .  HOH  B   67  .  ?        ?  
186  1  2  D   .  HOH  B   68  .  ?        ?  
187  1  2  D   .  HOH  B   69  .  ?        1  
188  1  2  D   .  HOH  B   70  .  ?        ?  
189  1  2  D   .  HOH  B   71  .  ?        ?  
190  1  2  D   .  HOH  B   72  .  ?        ?  
191  1  2  D   .  HOH  B   73  .  ?        1  
192  1  2  D   .  HOH  B   74  .  ?        ?  
193  1  2  D   .  HOH  B   75  .  ?        ?  
194  1  2  D   .  HOH  B   76  .  ?        ?  
195  1  2  D   .  HOH  B   77  .  ?        ?  
196  1  2  D   .  HOH  B   78  .  ?        ?  
197  1  2  D   .  HOH  B   79  .  ?        ?  
198  1  2  D   .  HOH  B   80  .  ?        ?  
199  1  2  D   .  HOH  B   81  .  ?        ?  
200  1  2  D   .  HOH  B   82  .  ?        ?  
201  1  2  D   .  HOH  B   83  .  ?        ?  
202  1  2  D   .  HOH  B   84  .  ?        ?  
203  1  2  D   .  HOH  B   85  .  ?        ?  
204  1  2  D   .  HOH  B   86  .  ?        ?  
205  1  2  D   .  HOH  B   87  .  ?        ?  
206  1  2  D   .  HOH  B   88  .  ?        ?  
207  1  2  D   .  HOH  B   89  .  ?        ?  
208  1  2  D   .  HOH  B   90  .  ?        ?  
209  1  2  D   .  HOH  B   91  .  ?        ?  
210  1  2  D   .  HOH  B   92  .  ?        ?  
211  1  2  D   .  HOH  B   93  .  ?        ?  
212  1  2  D   .  HOH  B   94  .  ?        ?  
213  1  2  D   .  HOH  B   95  .  ?        ?  
214  1  2  D   .  HOH  B   96  .  ?        ?  
215  1  2  D   .  HOH  B   97  .  ?        ?  
216  1  2  D   .  HOH  B   98  .  ?        ?  
217  1  2  D   .  HOH  B   99  .  ?        ?  
218  1  2  D   .  HOH  B  100  .  ?        ?  
219  1  2  D   .  HOH  B  101  .  ?        ?  
#
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.flippable_sidechain
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
  1    1  ?             ?       ?  ?           ?   5   4  1.30   5  0.36  molprobity  
  2    2  pt-20    -113.4   141.6  Favored     ?   6   9  0.36  12  0.39  molprobity  
  3    3  OUTLIER  -100.5   137.6  Favored     ?   4   8  0.24  11  0.61  molprobity  
  4    4  ?         170.1   179.0  Favored     ?   3   4  0.16   5  0.23  molprobity  
  5    5  m-85      -81.3   106.0  Favored     ?   9  13  0.40  18  0.31  molprobity  
  6    6  tt        -53.9   140.7  Favored     ?  11   8  0.20  11  0.32  molprobity  
  7    7  ?        -139.8   174.4  Favored     ?   5   5  0.25   7  0.41  molprobity  
  8    8  p30       -94.7   175.3  Favored     ?   4   8  0.33  11  0.69  molprobity  
  9    9  ?         -58.8     6.3  OUTLIER     ?   3   4  0.37   5  0.50  molprobity  
 10   10  m-20     -127.3    32.1  Favored     ?   4   8  0.42  11  0.54  molprobity  
 11   11  t-20       57.5    41.4  Favored     1   6   8  0.43  11  0.48  molprobity  
 12   12  m        -124.5   129.4  Favored     ?   4   6  0.22   8  0.69  molprobity  
 13   13  p         -75.1   176.4  Favored     ?   7   7  0.25  10  0.67  molprobity  
 14   14  m-85     -110.6   126.3  Favored     ?   9  13  0.30  18  0.33  molprobity  
 15   15  mm        -73.7   149.6  Favored     ?  11   8  0.43  11  0.56  molprobity  
 16   16  p        -159.1   175.9  Favored     ?   4   6  0.28   8  0.96  molprobity  
 17   17  m        -139.1   -43.6  Allowed     ?   7   7  0.36  10  0.66  molprobity  
 18   18  m-85     -109.2   144.0  Favored     ?   9  12  0.58  16  0.54  molprobity  
 19   19  m120      -60.1   -38.2  Favored     1   6   8  0.42  11  0.30  molprobity  
 20   20  OUTLIER   -51.2   -49.9  Favored     1   6   8  0.42  11  0.25  molprobity  
 21   21  t80       -54.8   -53.1  Favored     ?   9  13  0.61  18  0.37  molprobity  
 22   22  m         -62.3   -38.0  Favored     ?   4   6  0.29   8  0.60  molprobity  
 23   23  t60       -58.9   -43.8  Favored     ?   7  11  0.31  15  0.39  molprobity  
 24   24  ?         -60.7   -55.8  Favored     ?   5   5  0.31   7  0.54  molprobity  
 25   25  tp        -51.2   -49.4  Favored     ?  11   8  0.36  11  0.58  molprobity  
 26   26  m         -64.5   -48.9  Favored     ?   4   6  0.41   8  0.42  molprobity  
 27   27  p         -62.1   -43.5  Favored     ?   7   7  0.25  10  0.77  molprobity  
 28   28  m-20      -55.5   -30.3  Favored     ?   4   8  0.22  11  0.33  molprobity  
 29   29  mmtt      -90.0    18.0  Favored     ?  13   9  0.29  11  0.71  molprobity  
 30   30  mmtt       73.6    17.6  Favored     ?  13   9  0.35  11  0.71  molprobity  
 31   31  ?         -78.9   171.8  Favored     ?   3   4  0.38   5  0.79  molprobity  
 32   32  m-20      -79.8   -41.1  Favored     ?   4   8  0.38  11  0.56  molprobity  
 33   33  p        -169.1   175.1  Favored     ?   5   6  0.32   8  0.42  molprobity  
 34   34  ?        -151.0   163.4  Favored     ?   3   4  0.30   5  0.50  molprobity  
 35   35  ?        -152.7   159.0  Favored     ?   5   5  0.38   7  0.46  molprobity  
 36   36  t         -96.4   116.4  Favored     ?   4   6  0.40   8  0.38  molprobity  
 37   37  t0        -91.3   108.2  Favored     ?   4   8  0.25  11  0.34  molprobity  
 38   38  m0        -69.0   -31.2  Favored     ?  10  16  0.52  23  0.58  molprobity  
 39   39  m95      -116.6    80.2  Allowed     ?  10  16  0.38  23  0.47  molprobity  
 40   40  t        -118.5   164.7  Favored     ?   9   7  0.48  11  0.78  molprobity  
 41   41  Cg_exo    -66.9   -11.9  Favored     ?   7   8  0.15  11  0.52  molprobity  
 42   42  m-85     -107.5     2.2  Favored     ?   9  13  0.37  18  0.33  molprobity  
 43   43  ?         111.0  -148.4  Favored     ?   3   4  0.34   5  0.63  molprobity  
 44   44  t         -91.2   103.2  Favored     ?   9   7  0.39  10  0.88  molprobity  
 45   45  m        -132.3   159.6  Favored     ?   9   7  0.28  10  0.94  molprobity  
 46   46  m         -73.1   133.0  Favored     ?   4   6  0.33   8  0.80  molprobity  
 47   47  t90      -114.9   138.5  Favored     ?  10  16  0.31  23  0.52  molprobity  
 48   48  m        -121.6   146.5  Favored     ?   4   6  0.38   8  1.04  molprobity  
 49   49  tt0      -104.9   134.0  Favored     ?   6   9  0.26  12  0.35  molprobity  
 50   50  m-20       49.0    61.6  Favored     ?   4   8  0.40  11  0.56  molprobity  
 51   51  tp        -93.5   137.3  Favored     ?  11   8  0.25  12  0.82  molprobity  
 52   52  Cg_exo    -64.7   164.8  Favored     ?   7   8  0.24  11  0.60  molprobity  
 53   53  p         -71.2   -26.1  Allowed     ?   7   7  0.35  11  0.82  molprobity  
 54   54  Cg_exo    -62.2   -17.2  Favored     ?   7   8  0.12  11  0.50  molprobity  
 55   55  t        -106.3   125.2  Favored     ?   9   7  0.32  11  0.69  molprobity  
 56   56  Cg_exo    -69.7   155.8  Favored     ?   7   8  0.27  11  0.71  molprobity  
 57   57  pt       -135.6   151.5  Favored     ?  11   8  0.31  11  0.67  molprobity  
 58   58  tpt85     -50.0   131.5  Favored     ?  13  11  0.20  14  0.56  molprobity  
 59   59  ?        -123.0   177.9  Favored     ?   3   4  0.35   5  0.71  molprobity  
 60   60  t         -62.4   137.8  Favored     ?   5   6  0.24   8  0.77  molprobity  
 61   61  ?         115.2  -159.5  Favored     ?   3   4  0.29   5  0.84  molprobity  
 62   62  mptp?     -92.4   159.9  Favored     ?  13   9  0.47  11  1.06  molprobity  
 63   63  OUTLIER  -108.5   119.5  Favored     ?   4   6  0.17   8  1.01  molprobity  
 64   64  OUTLIER       ?       ?  ?           ?  13  11  0.48  11  0.61  molprobity  
 65   65  ?             ?       ?  ?           ?   5   4  1.21   5  0.22  molprobity  
 66   66  pt-20    -121.1   165.2  Favored     ?   6   9  0.23  12  0.40  molprobity  
 67   67  m-20     -118.0   155.0  Favored     ?   4   8  0.25  11  0.68  molprobity  
 68   68  ?         148.8  -173.8  Favored     ?   3   4  0.23   5  0.85  molprobity  
 69   69  m-85      -90.8   107.0  Favored     ?   9  13  0.44  18  0.41  molprobity  
 70   70  tt        -54.0   139.5  Favored     ?  11   8  0.31  11  0.33  molprobity  
 71   71  ?        -132.1   161.9  Favored     ?   5   5  0.19   7  0.28  molprobity  
 72   72  p30       -84.1  -172.4  Favored     ?   4   8  0.25  11  0.95  molprobity  
 73   73  ?         -66.4   -15.2  Favored     ?   3   4  0.18   5  0.37  molprobity  
 74   74  m-20     -101.2    17.9  Favored     ?   4   8  0.21  11  0.57  molprobity  
 75   75  t-20       68.8    32.5  Favored     1   6   8  0.20  11  0.44  molprobity  
 76   76  m        -112.9   135.5  Favored     ?   4   6  0.36   8  0.68  molprobity  
 77   77  p         -85.2   177.6  Favored     ?   7   7  0.21  10  0.61  molprobity  
 78   78  m-85     -109.0   124.7  Favored     ?   9  13  0.52  18  0.45  molprobity  
 79   79  mp        -69.3   135.4  Favored     ?  11   8  0.30  11  0.74  molprobity  
 80   80  p        -141.0   179.8  Favored     ?   4   6  0.40   8  0.42  molprobity  
 81   81  m        -145.2   -47.7  Allowed     ?   7   7  0.60  10  0.94  molprobity  
 82   82  m-85     -109.0   143.5  Favored     ?   9  12  0.50  16  0.53  molprobity  
 83   83  m-20      -58.6   -42.6  Favored     ?   6   8  0.28  11  0.41  molprobity  
 84   84  t-20      -49.6   -42.6  Favored     ?   6   8  0.27  11  0.38  molprobity  
 85   85  t80       -66.8   -46.6  Favored     ?   9  13  0.54  18  0.30  molprobity  
 86   86  m         -63.6   -35.8  Favored     ?   4   6  0.37   8  0.50  molprobity  
 87   87  t60       -63.3   -42.2  Favored     ?   7  11  0.37  15  0.28  molprobity  
 88   88  ?         -67.7   -49.3  Favored     ?   5   5  0.24   7  0.32  molprobity  
 89   89  tp        -54.3   -50.5  Favored     ?  11   8  0.28  11  0.41  molprobity  
 90   90  m         -60.5   -52.0  Favored     ?   4   6  0.36   8  0.49  molprobity  
 91   91  p         -61.6   -25.5  Favored     ?   7   7  0.46  10  0.68  molprobity  
 92   92  m-20      -72.9    -7.8  Favored     ?   4   8  0.19  11  0.50  molprobity  
 93   93  mmtt     -117.0    20.7  Favored     ?  13   9  0.28  11  0.56  molprobity  
 94   94  mmtt       71.4    11.8  Favored     ?  13   9  0.17  11  0.90  molprobity  
 95   95  ?         -75.9   167.6  Favored     ?   3   4  0.26   5  1.28  molprobity  
 96   96  m-20      -76.1   -55.2  Favored     ?   4   8  0.24  11  0.39  molprobity  
 97   97  p        -146.0   177.2  Favored     ?   5   6  0.38   8  0.32  molprobity  
 98   98  ?        -153.6   164.8  Favored     ?   3   4  0.44   5  0.35  molprobity  
 99   99  ?        -158.4   153.4  Favored     ?   5   5  0.18   7  0.35  molprobity  
100  100  t         -92.6   111.7  Favored     ?   4   6  0.22   8  0.74  molprobity  
101  101  t0        -90.4   109.3  Favored     ?   4   8  0.19  11  0.42  molprobity  
102  102  m0        -69.2   -41.4  Favored     ?  10  16  0.39  23  0.70  molprobity  
103  103  m95      -105.4    87.8  Favored     ?  10  16  0.43  23  0.43  molprobity  
104  104  OUTLIER  -131.2   159.8  Favored     ?   9   7  0.55  11  0.52  molprobity  
105  105  Cg_exo    -62.4   -25.8  Favored     ?   7   8  0.23  11  0.53  molprobity  
106  106  m-85      -96.2    10.1  Favored     ?   9  13  0.35  18  0.47  molprobity  
107  107  ?          98.3  -150.4  Favored     ?   3   4  0.29   5  0.89  molprobity  
108  108  p         -97.8   102.8  Favored     ?   9   7  0.59  10  0.57  molprobity  
109  109  m        -126.2   167.9  Favored     ?   9   7  0.20  10  0.87  molprobity  
110  110  m         -78.1   140.8  Favored     ?   4   6  0.25   8  0.77  molprobity  
111  111  t90      -121.5   133.6  Favored     ?  10  16  0.27  23  0.33  molprobity  
112  112  m        -114.7   153.2  Favored     ?   4   6  0.17   8  1.04  molprobity  
113  113  tt0      -116.6   134.5  Favored     ?   6   9  0.27  12  0.37  molprobity  
114  114  m-20       56.2    63.3  Favored     ?   4   8  0.27  11  0.46  molprobity  
115  115  tp        -96.8   141.0  Favored     ?  11   8  0.18  12  0.90  molprobity  
116  116  Cg_exo    -64.2   143.7  Favored     ?   7   8  0.16  11  0.53  molprobity  
117  117  m         -50.7   -27.7  Allowed     ?   7   7  0.32  11  0.75  molprobity  
118  118  Cg_exo    -62.1   -37.0  Favored     ?   7   8  0.13  11  0.55  molprobity  
119  119  t         -81.4   132.2  Favored     ?   9   7  0.29  11  0.85  molprobity  
120  120  Cg_exo    -75.8   152.9  Favored     ?   7   8  0.18  11  0.65  molprobity  
121  121  pt       -126.9   158.4  Favored     ?  11   8  0.38  11  0.81  molprobity  
122  122  tpt85     -63.1   128.2  Favored     ?  13  11  0.30  14  0.88  molprobity  
123  123  ?        -122.9   173.3  Favored     ?   3   4  0.27   5  0.87  molprobity  
124  124  p         -59.5   147.7  Favored     ?   5   6  0.18   8  0.56  molprobity  
125  125  ?         120.7  -168.8  Favored     ?   3   4  0.32   5  0.44  molprobity  
126  126  mmtt      -95.5   156.7  Favored     ?  13   9  0.34  11  0.97  molprobity  
127  127  OUTLIER   -99.5   119.6  Favored     ?   4   6  0.37   8  0.99  molprobity  
128  128  OUTLIER       ?       ?  ?           ?  13  11  0.59  11  0.68  molprobity  
#
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    6  CD1    1  0.43  2.48  
  2    8  C      2  0.44  2.20  
  3   10  H      2  0.44  2.20  
  4   11  HD21   3  0.92  1.16  
  5   11  HD21   4  0.43  1.99  
  6   11  ND2    5  0.61  1.96  
  7   19  HD22   6  0.85  1.20  
  8   19  ND2    7  0.70  1.88  
  9   24  HB1    8  0.80  1.80  
 10   25  O      9  0.72  1.90  
 11   29  HG2    9  0.72  1.90  
 12   29  HG3    1  0.43  2.48  
 13   36  H      6  0.85  1.20  
 14   36  H      7  0.70  1.88  
 15   36  SG    10  0.49  2.53  
 16   38  HA    11  0.57  1.87  
 17   38  HD1   12  0.51  1.76  
 18   38  HD1   13  0.45  2.28  
 19   39  HB2   14  0.42  2.19  
 20   40  HG12  15  0.61  1.83  
 21   40  HG12  16  0.55  2.36  
 22   40  CG1   17  0.49  2.43  
 23   40  CG1   18  0.48  2.92  
 24   41  HD2   15  0.61  1.83  
 25   41  HD2   17  0.49  2.43  
 26   41  CD    16  0.55  2.36  
 27   41  CD    18  0.48  2.92  
 28   43  HA3   19  0.61  2.01  
 29   44  HG13  11  0.57  1.87  
 30   44  HG13  12  0.51  1.76  
 31   44  HG12  10  0.49  2.53  
 32   44  CG1   13  0.45  2.28  
 33   52  HB2   20  0.67  1.77  
 34   52  CB    21  0.48  2.41  
 35   53  N     22  0.53  2.71  
 36   54  HD2   20  0.67  1.77  
 37   54  HD2   21  0.48  2.41  
 38   54  CD    22  0.53  2.71  
 39   59  H      3  0.92  1.16  
 40   59  H      5  0.61  1.96  
 41   59  N      4  0.43  1.99  
 42   64  HD3   23  0.58  1.69  
 43   64  HD3   24  0.41  2.35  
 44   64  H     23  0.58  1.69  
 45   64  N     24  0.41  2.35  
 46   75  HD21  25  0.64  1.46  
 47   78  O     26  0.48  2.14  
 48   79  HD13  27  0.53  2.09  
 49   79  HD12  28  0.45  2.32  
 50   79  N     28  0.45  2.32  
 51   84  OD1   14  0.42  2.19  
 52   94  HB2   29  0.45  1.99  
 53   99  HB2   30  0.57  2.04  
 54  100  SG    31  0.47  2.54  
 55  102  HA    32  0.83  1.60  
 56  102  HD1   33  0.61  2.13  
 57  102  HD1   34  0.51  1.74  
 58  102  CD1   35  0.43  2.53  
 59  104  CG1   36  0.72  2.01  
 60  104  CG1   37  0.43  2.32  
 61  104  HG12  38  0.64  1.62  
 62  104  HG12  39  0.56  2.20  
 63  104  HG13  40  0.54  1.72  
 64  104  HG13  41  0.46  1.97  
 65  104  HG13  42  0.43  2.53  
 66  104  HG13  43  0.42  2.50  
 67  105  HD2   41  0.46  1.97  
 68  105  CD    43  0.42  2.50  
 69  106  H     36  0.72  2.01  
 70  106  H     38  0.64  1.62  
 71  106  H     40  0.54  1.72  
 72  106  N     39  0.56  2.20  
 73  106  CD1   42  0.43  2.53  
 74  106  HD1   37  0.43  2.32  
 75  108  HG23  32  0.83  1.60  
 76  108  HG23  34  0.51  1.74  
 77  108  CG2   33  0.61  2.13  
 78  108  HG13  44  0.57  2.04  
 79  108  O     44  0.57  2.04  
 80  108  HG22  31  0.47  2.54  
 81  108  HG21  35  0.43  2.53  
 82  109  HA    26  0.48  2.14  
 83  111  CZ3   45  0.47  2.49  
 84  113  HB2   45  0.47  2.49  
 85  116  HB2   46  0.49  1.94  
 86  116  CB    47  0.48  2.43  
 87  116  HG2   29  0.45  1.99  
 88  117  N     48  0.49  2.76  
 89  118  HD2   46  0.49  1.94  
 90  118  HD2   47  0.48  2.43  
 91  118  CD    48  0.49  2.76  
 92  123  H     25  0.64  1.46  
 93  128  HH11  49  0.49  1.78  
 94  128  HG3   49  0.49  1.78  
 95  128  HG3   50  0.44  2.32  
 96  128  NH1   50  0.44  2.32  
 97  159  O     19  0.61  2.01  
 98  175  O      8  0.80  1.80  
 99  187  O     27  0.53  2.09  
100  191  O     30  0.57  2.04  
#
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  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
