data_8CGF

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   8CGF   
BMRB  34786  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    8CGF
_pdbx_vrpt_summary.PDB_deposition_date         2023-02-04
_pdbx_vrpt_summary.PDB_revision_number         1
_pdbx_vrpt_summary.PDB_revision_date           2023-10-18
_pdbx_vrpt_summary.report_creation_date        2023-10-12:12:21
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,coreclust,chemicalshiftanalysis,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
_pdbx_vrpt_entity.id           1
_pdbx_vrpt_entity.type         polymer
_pdbx_vrpt_entity.description  Interleukin-4
#
_pdbx_vrpt_asym.label_asym_id  A
_pdbx_vrpt_asym.entity_id      1
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  pdb    
2  nmr  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  13.58  158937  ?     ?     
2  2  1  36.78   12864  ?     ?     
3  1  2   1.30  154571  ?     ?     
4  2  2  10.73   11451  ?     ?     
5  1  3  19.41  154315  ?     ?     
6  2  3  67.95   11428  ?     ?     
#
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   0.57  
2  4  2  A  1  1  A   0.57  
3  5  3  A  1  1  A  19.31  
4  6  3  A  1  1  A  19.31  
5  3  2  A  2  1  A   0.40  
6  4  2  A  2  1  A   0.40  
7  5  3  A  2  1  A  12.86  
8  6  3  A  2  1  A  12.86  
#
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  0.75  0.66  1063  1426  
2  2  1  A  A  0.76  0.64  1063  1426  
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers              9.45
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  9.45
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers                   6.78
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       6.78
_pdbx_vrpt_summary_geometry.clashscore                                 17.76
_pdbx_vrpt_summary_geometry.clashscore_full_length                     17.76
_pdbx_vrpt_summary_geometry.num_H_reduce                               2126
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             2126
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 0.65
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            2852
_pdbx_vrpt_summary_geometry.angles_RMSZ                                0.75
#
_pdbx_vrpt_summary_nmr.exp_method                               nmr
_pdbx_vrpt_summary_nmr.ordinal                                  1
_pdbx_vrpt_summary_nmr.chemical_shift_completeness              54.88
_pdbx_vrpt_summary_nmr.chemical_shift_completeness_full_length  54.88
#
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  HIS  A    1  .  ?        ?  
  2  1  1  A    2  LYS  A    2  .  ?        ?  
  3  1  1  A    3  CYS  A    3  .  ?        1  
  4  1  1  A    4  ASP  A    4  .  ?        1  
  5  1  1  A    5  ILE  A    5  .  ?        ?  
  6  1  1  A    6  THR  A    6  .  ?        ?  
  7  1  1  A    7  LEU  A    7  .  ?        ?  
  8  1  1  A    8  GLN  A    8  .  ?        ?  
  9  1  1  A    9  GLU  A    9  .  ?        ?  
 10  1  1  A   10  ILE  A   10  .  ?        ?  
 11  1  1  A   11  ILE  A   11  .  ?        ?  
 12  1  1  A   12  LYS  A   12  .  ?        ?  
 13  1  1  A   13  THR  A   13  .  ?        ?  
 14  1  1  A   14  LEU  A   14  .  ?        ?  
 15  1  1  A   15  ASN  A   15  .  ?        3  
 16  1  1  A   16  SER  A   16  .  ?        1  
 17  1  1  A   17  LEU  A   17  .  ?        ?  
 18  1  1  A   18  THR  A   18  .  ?        2  
 19  1  1  A   19  GLU  A   19  .  ?        ?  
 20  1  1  A   20  GLN  A   20  .  ?        ?  
 21  1  1  A   21  LYS  A   21  .  ?        1  
 22  1  1  A   22  THR  A   22  .  ?        ?  
 23  1  1  A   23  LEU  A   23  .  ?        ?  
 24  1  1  A   24  CYS  A   24  .  ?        1  
 25  1  1  A   25  THR  A   25  .  ?        1  
 26  1  1  A   26  GLU  A   26  .  ?        ?  
 27  1  1  A   27  LEU  A   27  .  ?        2  
 28  1  1  A   28  THR  A   28  .  ?        2  
 29  1  1  A   29  VAL  A   29  .  ?        ?  
 30  1  1  A   30  THR  A   30  .  ?        ?  
 31  1  1  A   31  ASP  A   31  .  ?        2  
 32  1  1  A   32  ILE  A   32  .  ?        2  
 33  1  1  A   33  PHE  A   33  .  ?        1  
 34  1  1  A   34  ALA  A   34  .  ?        ?  
 35  1  1  A   35  ALA  A   35  .  ?        ?  
 36  1  1  A   36  SER  A   36  .  ?        1  
 37  1  1  A   37  LYS  A   37  .  ?        ?  
 38  1  1  A   38  ASN  A   38  .  ?        ?  
 39  1  1  A   39  THR  A   39  .  ?        ?  
 40  1  1  A   40  THR  A   40  .  ?        ?  
 41  1  1  A   41  GLU  A   41  .  ?        ?  
 42  1  1  A   42  LYS  A   42  .  ?        ?  
 43  1  1  A   43  GLU  A   43  .  ?        ?  
 44  1  1  A   44  THR  A   44  .  ?        ?  
 45  1  1  A   45  PHE  A   45  .  ?        ?  
 46  1  1  A   46  CYS  A   46  .  ?        1  
 47  1  1  A   47  ARG  A   47  .  ?        1  
 48  1  1  A   48  ALA  A   48  .  ?        ?  
 49  1  1  A   49  ALA  A   49  .  ?        1  
 50  1  1  A   50  THR  A   50  .  ?        ?  
 51  1  1  A   51  VAL  A   51  .  ?        ?  
 52  1  1  A   52  LEU  A   52  .  ?        ?  
 53  1  1  A   53  ARG  A   53  .  ?        ?  
 54  1  1  A   54  GLN  A   54  .  ?        ?  
 55  1  1  A   55  PHE  A   55  .  ?        ?  
 56  1  1  A   56  TYR  A   56  .  ?        3  
 57  1  1  A   57  SER  A   57  .  ?        2  
 58  1  1  A   58  HIS  A   58  .  ?        2  
 59  1  1  A   59  HIS  A   59  .  ?        4  
 60  1  1  A   60  GLU  A   60  .  ?        3  
 61  1  1  A   61  LYS  A   61  .  ?        ?  
 62  1  1  A   62  ASP  A   62  .  ?        ?  
 63  1  1  A   63  THR  A   63  .  ?        ?  
 64  1  1  A   64  ARG  A   64  .  ?        ?  
 65  1  1  A   65  CYS  A   65  .  ?        4  
 66  1  1  A   66  LEU  A   66  .  ?        ?  
 67  1  1  A   67  GLY  A   67  .  ?        5  
 68  1  1  A   68  ALA  A   68  .  ?        ?  
 69  1  1  A   69  THR  A   69  .  ?        2  
 70  1  1  A   70  ALA  A   70  .  ?        2  
 71  1  1  A   71  GLN  A   71  .  ?        ?  
 72  1  1  A   72  GLN  A   72  .  ?        2  
 73  1  1  A   73  PHE  A   73  .  ?        ?  
 74  1  1  A   74  HIS  A   74  .  ?        ?  
 75  1  1  A   75  ARG  A   75  .  ?        ?  
 76  1  1  A   76  HIS  A   76  .  ?        ?  
 77  1  1  A   77  LYS  A   77  .  ?        1  
 78  1  1  A   78  GLN  A   78  .  ?        ?  
 79  1  1  A   79  LEU  A   79  .  ?        ?  
 80  1  1  A   80  ILE  A   80  .  ?        ?  
 81  1  1  A   81  ARG  A   81  .  ?        1  
 82  1  1  A   82  PHE  A   82  .  ?        ?  
 83  1  1  A   83  LEU  A   83  .  ?        ?  
 84  1  1  A   84  LYS  A   84  .  ?        ?  
 85  1  1  A   85  ARG  A   85  .  ?        ?  
 86  1  1  A   86  LEU  A   86  .  ?        ?  
 87  1  1  A   87  ASP  A   87  .  ?        ?  
 88  1  1  A   88  ARG  A   88  .  ?        ?  
 89  1  1  A   89  ASN  A   89  .  ?        ?  
 90  1  1  A   90  LEU  A   90  .  ?        ?  
 91  1  1  A   91  TRP  A   91  .  ?        1  
 92  1  1  A   92  GLY  A   92  .  ?        ?  
 93  1  1  A   93  LEU  A   93  .  ?        ?  
 94  1  1  A   94  ALA  A   94  .  ?        ?  
 95  1  1  A   95  GLY  A   95  .  ?        ?  
 96  1  1  A   96  LEU  A   96  .  ?        4  
 97  1  1  A   97  ASN  A   97  .  ?        3  
 98  1  1  A   98  SER  A   98  .  ?        ?  
 99  1  1  A   99  CYS  A   99  .  ?        ?  
100  1  1  A  100  PRO  A  100  .  ?        1  
101  1  1  A  101  VAL  A  101  .  ?        ?  
102  1  1  A  102  LYS  A  102  .  ?        1  
103  1  1  A  103  GLU  A  103  .  ?        2  
104  1  1  A  104  ALA  A  104  .  ?        1  
105  1  1  A  105  ASN  A  105  .  ?        ?  
106  1  1  A  106  GLN  A  106  .  ?        ?  
107  1  1  A  107  SER  A  107  .  ?        ?  
108  1  1  A  108  THR  A  108  .  ?        1  
109  1  1  A  109  LEU  A  109  .  ?        1  
110  1  1  A  110  GLU  A  110  .  ?        ?  
111  1  1  A  111  ASN  A  111  .  ?        ?  
112  1  1  A  112  PHE  A  112  .  ?        ?  
113  1  1  A  113  LEU  A  113  .  ?        ?  
114  1  1  A  114  GLU  A  114  .  ?        ?  
115  1  1  A  115  ARG  A  115  .  ?        ?  
116  1  1  A  116  LEU  A  116  .  ?        2  
117  1  1  A  117  LYS  A  117  .  ?        ?  
118  1  1  A  118  THR  A  118  .  ?        ?  
119  1  1  A  119  ILE  A  119  .  ?        ?  
120  1  1  A  120  MET  A  120  .  ?        ?  
121  1  1  A  121  ARG  A  121  .  ?        ?  
122  1  1  A  122  GLU  A  122  .  ?        ?  
123  1  1  A  123  LYS  A  123  .  ?        ?  
124  1  1  A  124  TYR  A  124  .  ?        ?  
125  1  1  A  125  SER  A  125  .  ?        ?  
126  1  1  A  126  LYS  A  126  .  ?        ?  
127  1  1  A  127  CYS  A  127  .  ?        ?  
128  1  1  A  128  SER  A  128  .  ?        ?  
129  1  1  A  129  SER  A  129  .  ?        ?  
130  2  1  A    1  HIS  A    1  .  ?        ?  
131  2  1  A    2  LYS  A    2  .  ?        ?  
132  2  1  A    3  CYS  A    3  .  ?        3  
133  2  1  A    4  ASP  A    4  .  ?        1  
134  2  1  A    5  ILE  A    5  .  ?        1  
135  2  1  A    6  THR  A    6  .  ?        ?  
136  2  1  A    7  LEU  A    7  .  ?        2  
137  2  1  A    8  GLN  A    8  .  ?        ?  
138  2  1  A    9  GLU  A    9  .  ?        ?  
139  2  1  A   10  ILE  A   10  .  ?        ?  
140  2  1  A   11  ILE  A   11  .  ?        ?  
141  2  1  A   12  LYS  A   12  .  ?        ?  
142  2  1  A   13  THR  A   13  .  ?        ?  
143  2  1  A   14  LEU  A   14  .  ?        ?  
144  2  1  A   15  ASN  A   15  .  ?        ?  
145  2  1  A   16  SER  A   16  .  ?        ?  
146  2  1  A   17  LEU  A   17  .  ?        ?  
147  2  1  A   18  THR  A   18  .  ?        ?  
148  2  1  A   19  GLU  A   19  .  ?        ?  
149  2  1  A   20  GLN  A   20  .  ?        ?  
150  2  1  A   21  LYS  A   21  .  ?        ?  
151  2  1  A   22  THR  A   22  .  ?        ?  
152  2  1  A   23  LEU  A   23  .  ?        ?  
153  2  1  A   24  CYS  A   24  .  ?        1  
154  2  1  A   25  THR  A   25  .  ?        ?  
155  2  1  A   26  GLU  A   26  .  ?        2  
156  2  1  A   27  LEU  A   27  .  ?        1  
157  2  1  A   28  THR  A   28  .  ?        ?  
158  2  1  A   29  VAL  A   29  .  ?        2  
159  2  1  A   30  THR  A   30  .  ?        2  
160  2  1  A   31  ASP  A   31  .  ?        ?  
161  2  1  A   32  ILE  A   32  .  ?        ?  
162  2  1  A   33  PHE  A   33  .  ?        1  
163  2  1  A   34  ALA  A   34  .  ?        ?  
164  2  1  A   35  ALA  A   35  .  ?        1  
165  2  1  A   36  SER  A   36  .  ?        ?  
166  2  1  A   37  LYS  A   37  .  ?        ?  
167  2  1  A   38  ASN  A   38  .  ?        ?  
168  2  1  A   39  THR  A   39  .  ?        ?  
169  2  1  A   40  THR  A   40  .  ?        3  
170  2  1  A   41  GLU  A   41  .  ?        ?  
171  2  1  A   42  LYS  A   42  .  ?        ?  
172  2  1  A   43  GLU  A   43  .  ?        ?  
173  2  1  A   44  THR  A   44  .  ?        3  
174  2  1  A   45  PHE  A   45  .  ?        ?  
175  2  1  A   46  CYS  A   46  .  ?        2  
176  2  1  A   47  ARG  A   47  .  ?        1  
177  2  1  A   48  ALA  A   48  .  ?        ?  
178  2  1  A   49  ALA  A   49  .  ?        ?  
179  2  1  A   50  THR  A   50  .  ?        1  
180  2  1  A   51  VAL  A   51  .  ?        ?  
181  2  1  A   52  LEU  A   52  .  ?        ?  
182  2  1  A   53  ARG  A   53  .  ?        ?  
183  2  1  A   54  GLN  A   54  .  ?        ?  
184  2  1  A   55  PHE  A   55  .  ?        1  
185  2  1  A   56  TYR  A   56  .  ?        3  
186  2  1  A   57  SER  A   57  .  ?        ?  
187  2  1  A   58  HIS  A   58  .  ?        ?  
188  2  1  A   59  HIS  A   59  .  ?        3  
189  2  1  A   60  GLU  A   60  .  ?        3  
190  2  1  A   61  LYS  A   61  .  ?        1  
191  2  1  A   62  ASP  A   62  .  ?        5  
192  2  1  A   63  THR  A   63  .  ?        1  
193  2  1  A   64  ARG  A   64  .  ?        2  
194  2  1  A   65  CYS  A   65  .  ?        ?  
195  2  1  A   66  LEU  A   66  .  ?        ?  
196  2  1  A   67  GLY  A   67  .  ?        ?  
197  2  1  A   68  ALA  A   68  .  ?        1  
198  2  1  A   69  THR  A   69  .  ?        ?  
199  2  1  A   70  ALA  A   70  .  ?        1  
200  2  1  A   71  GLN  A   71  .  ?        ?  
201  2  1  A   72  GLN  A   72  .  ?        ?  
202  2  1  A   73  PHE  A   73  .  ?        ?  
203  2  1  A   74  HIS  A   74  .  ?        ?  
204  2  1  A   75  ARG  A   75  .  ?        ?  
205  2  1  A   76  HIS  A   76  .  ?        ?  
206  2  1  A   77  LYS  A   77  .  ?        ?  
207  2  1  A   78  GLN  A   78  .  ?        ?  
208  2  1  A   79  LEU  A   79  .  ?        ?  
209  2  1  A   80  ILE  A   80  .  ?        1  
210  2  1  A   81  ARG  A   81  .  ?        ?  
211  2  1  A   82  PHE  A   82  .  ?        ?  
212  2  1  A   83  LEU  A   83  .  ?        ?  
213  2  1  A   84  LYS  A   84  .  ?        ?  
214  2  1  A   85  ARG  A   85  .  ?        ?  
215  2  1  A   86  LEU  A   86  .  ?        ?  
216  2  1  A   87  ASP  A   87  .  ?        ?  
217  2  1  A   88  ARG  A   88  .  ?        ?  
218  2  1  A   89  ASN  A   89  .  ?        ?  
219  2  1  A   90  LEU  A   90  .  ?        ?  
220  2  1  A   91  TRP  A   91  .  ?        ?  
221  2  1  A   92  GLY  A   92  .  ?        ?  
222  2  1  A   93  LEU  A   93  .  ?        ?  
223  2  1  A   94  ALA  A   94  .  ?        ?  
224  2  1  A   95  GLY  A   95  .  ?        ?  
225  2  1  A   96  LEU  A   96  .  ?        4  
226  2  1  A   97  ASN  A   97  .  ?        1  
227  2  1  A   98  SER  A   98  .  ?        3  
228  2  1  A   99  CYS  A   99  .  ?        3  
229  2  1  A  100  PRO  A  100  .  ?        2  
230  2  1  A  101  VAL  A  101  .  ?        1  
231  2  1  A  102  LYS  A  102  .  ?        ?  
232  2  1  A  103  GLU  A  103  .  ?        ?  
233  2  1  A  104  ALA  A  104  .  ?        ?  
234  2  1  A  105  ASN  A  105  .  ?        ?  
235  2  1  A  106  GLN  A  106  .  ?        ?  
236  2  1  A  107  SER  A  107  .  ?        ?  
237  2  1  A  108  THR  A  108  .  ?        ?  
238  2  1  A  109  LEU  A  109  .  ?        ?  
239  2  1  A  110  GLU  A  110  .  ?        ?  
240  2  1  A  111  ASN  A  111  .  ?        ?  
241  2  1  A  112  PHE  A  112  .  ?        ?  
242  2  1  A  113  LEU  A  113  .  ?        ?  
243  2  1  A  114  GLU  A  114  .  ?        ?  
244  2  1  A  115  ARG  A  115  .  ?        ?  
245  2  1  A  116  LEU  A  116  .  ?        ?  
246  2  1  A  117  LYS  A  117  .  ?        ?  
247  2  1  A  118  THR  A  118  .  ?        ?  
248  2  1  A  119  ILE  A  119  .  ?        ?  
249  2  1  A  120  MET  A  120  .  ?        ?  
250  2  1  A  121  ARG  A  121  .  ?        ?  
251  2  1  A  122  GLU  A  122  .  ?        ?  
252  2  1  A  123  LYS  A  123  .  ?        1  
253  2  1  A  124  TYR  A  124  .  ?        4  
254  2  1  A  125  SER  A  125  .  ?        1  
255  2  1  A  126  LYS  A  126  .  ?        3  
256  2  1  A  127  CYS  A  127  .  ?        2  
257  2  1  A  128  SER  A  128  .  ?        4  
258  2  1  A  129  SER  A  129  .  ?        ?  
#
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.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  m-70          ?       ?  ?         9  11  0.64  15  0.74  molprobity  
  2    2  mttp      -61.9   -41.9  Favored  13   9  0.36  11  0.73  molprobity  
  3    3  t         -53.2   178.5  OUTLIER   4   6  0.13   8  0.84  molprobity  
  4    4  t0        -87.6   116.2  Favored   4   8  0.71  11  0.63  molprobity  
  5    5  mt        -56.9   -20.5  Favored  11   8  0.40  11  0.79  molprobity  
  6    6  m         -55.5   -41.2  Favored   7   7  0.30  10  0.72  molprobity  
  7    7  tp        -57.2   -54.4  Favored  11   8  0.40  11  0.81  molprobity  
  8    8  mm100     -59.3   -30.4  Favored   8   9  0.43  12  0.73  molprobity  
  9    9  tt0       -68.9   -41.0  Favored   6   9  1.42  12  0.73  molprobity  
 10   10  mt        -64.0   -44.3  Favored  11   8  0.27  11  0.73  molprobity  
 11   11  mt        -61.2   -49.0  Favored  11   8  0.38  11  0.75  molprobity  
 12   12  mmtm      -65.6   -45.5  Favored  13   9  0.40  11  0.67  molprobity  
 13   13  m         -62.4   -41.8  Favored   7   7  0.30  10  0.68  molprobity  
 14   14  tt        -71.2   -28.0  Favored  11   8  0.66  11  0.77  molprobity  
 15   15  OUTLIER   -75.8   -61.3  Allowed   6   8  0.57  11  0.68  molprobity  
 16   16  OUTLIER   -36.9   -36.1  Allowed   5   6  0.36   8  0.70  molprobity  
 17   17  mt        -62.7   -42.6  Favored  11   8  0.49  11  0.78  molprobity  
 18   18  p         -58.4   -46.0  Favored   7   7  0.25  10  0.71  molprobity  
 19   19  tp10      -59.8   -43.8  Favored   6   9  1.41  12  0.73  molprobity  
 20   20  mt-30     -72.0   -63.5  Allowed   8   9  0.41  12  0.74  molprobity  
 21   21  mttt      -84.5    93.4  Favored  13   9  0.32  11  0.80  molprobity  
 22   22  m        -114.7   -44.3  Favored   7   7  0.42  10  0.79  molprobity  
 23   23  mt        -78.9   -46.8  Favored  11   8  0.38  11  0.87  molprobity  
 24   24  m         -61.4   -10.9  Favored   4   6  0.18   8  0.90  molprobity  
 25   25  p         -72.0    48.4  Allowed   7   7  0.21  10  0.71  molprobity  
 26   26  mm-40    -138.4    24.8  Favored   6   9  1.41  12  0.74  molprobity  
 27   27  mt        -90.5    30.4  Allowed  11   8  0.65  11  0.91  molprobity  
 28   28  p          29.5    97.5  OUTLIER   7   7  0.48  10  0.64  molprobity  
 29   29  m        -100.4   138.7  Favored   9   7  0.34  10  0.63  molprobity  
 30   30  m         -66.1   135.3  Favored   7   7  0.23  10  0.70  molprobity  
 31   31  t70       -82.7  -174.8  Favored   4   8  0.70  11  0.57  molprobity  
 32   32  pt       -157.0   -14.5  OUTLIER  11   8  0.35  11  0.73  molprobity  
 33   33  m-85      -62.3   -28.2  Favored   9  12  0.88  16  0.73  molprobity  
 34   34  ?         -48.3   -36.9  Favored   5   5  0.44   7  0.36  molprobity  
 35   35  ?         -83.9     7.6  Favored   5   5  0.37   7  0.31  molprobity  
 36   36  t         -77.2    20.5  Allowed   5   6  0.26   8  0.39  molprobity  
 37   37  mttt      -73.8    -1.8  Favored  13   9  0.40  11  0.79  molprobity  
 38   38  t-20      167.1    85.8  OUTLIER   6   8  0.55  11  0.56  molprobity  
 39   39  p        -145.2   151.1  Favored   7   7  0.34  10  0.78  molprobity  
 40   40  p         -84.1   173.6  Favored   7   7  0.29  10  0.71  molprobity  
 41   41  tt0       -58.1   -58.6  Favored   6   9  1.40  12  0.73  molprobity  
 42   42  mttm      -49.3   -53.1  Favored  13   9  0.37  11  0.77  molprobity  
 43   43  mt-10     -49.3   -34.2  Favored   6   9  1.41  12  0.74  molprobity  
 44   44  m         -71.5   -56.0  Favored   7   7  0.23  10  0.68  molprobity  
 45   45  m-85      -51.7   -48.6  Favored   9  12  0.83  16  0.80  molprobity  
 46   46  t         -55.8   -62.6  Allowed   4   6  0.34   8  0.92  molprobity  
 47   47  mtp85     -43.9   -36.5  Favored  13  11  0.76  14  0.76  molprobity  
 48   48  ?         -65.5   -40.1  Favored   5   5  0.33   7  0.32  molprobity  
 49   49  ?         -63.7   -38.9  Favored   5   5  0.26   7  0.31  molprobity  
 50   50  m         -61.9   -45.2  Favored   7   7  0.24  10  0.71  molprobity  
 51   51  t         -62.4   -46.4  Favored   9   7  0.34  10  0.69  molprobity  
 52   52  tp        -62.5   -43.0  Favored  11   8  0.48  11  0.80  molprobity  
 53   53  ttm-85    -57.3   -66.5  Allowed  13  11  0.75  14  0.81  molprobity  
 54   54  mt-30     -46.2   -41.0  Favored   8   9  0.44  12  0.74  molprobity  
 55   55  t80       -60.7   -38.5  Favored   9  12  0.86  16  0.76  molprobity  
 56   56  OUTLIER   -67.2   -47.9  Favored   9  13  0.75  18  1.07  molprobity  
 57   57  t         -63.9   -58.5  Favored   5   6  0.27   8  0.40  molprobity  
 58   58  t-80      -37.1   -45.1  Allowed   7  11  0.46  15  0.75  molprobity  
 59   59  m-70      -93.7   -22.2  Favored   7  11  0.37  15  0.75  molprobity  
 60   60  pt-20      33.7  -149.8  OUTLIER   6   9  1.47  12  0.65  molprobity  
 61   61  pttt      -81.2    21.8  Allowed  13   9  0.36  11  0.72  molprobity  
 62   62  t0        -91.0   110.7  Favored   4   8  0.67  11  0.57  molprobity  
 63   63  OUTLIER   -70.8    60.1  Allowed   7   7  0.22  10  0.71  molprobity  
 64   64  mtp85     -68.5   -39.5  Favored  13  11  0.71  14  0.79  molprobity  
 65   65  t        -159.6   -25.7  Allowed   4   6  0.24   8  0.85  molprobity  
 66   66  pp        -47.0   -12.5  OUTLIER  11   8  0.51  11  0.72  molprobity  
 67   67  ?        -151.7  -104.4  Allowed   3   4  0.57   5  0.64  molprobity  
 68   68  ?          57.3     1.1  Allowed   5   5  0.26   7  0.33  molprobity  
 69   69  m        -111.5   -91.0  Allowed   7   7  0.21  10  0.76  molprobity  
 70   70  ?        -157.8   163.8  Favored   5   5  0.30   7  0.28  molprobity  
 71   71  mt-30      47.8    13.5  OUTLIER   8   9  0.41  12  0.71  molprobity  
 72   72  mt-30    -117.7   -35.2  Favored   8   9  0.69  12  0.66  molprobity  
 73   73  t80       -61.6   -50.4  Favored   9  12  0.86  16  0.79  molprobity  
 74   74  t60       -71.5   -41.1  Favored   7  11  0.45  15  0.71  molprobity  
 75   75  mtt85     -82.3    14.9  Favored  13  11  0.76  14  0.79  molprobity  
 76   76  OUTLIER   -61.8   -65.3  Allowed   7  11  0.49  15  0.72  molprobity  
 77   77  mttt      -61.1   -15.5  Favored  13   9  0.36  11  0.74  molprobity  
 78   78  mm100     -78.5   -43.0  Favored   8   9  0.41  12  0.71  molprobity  
 79   79  mt        -63.8   -43.4  Favored  11   8  0.60  11  0.83  molprobity  
 80   80  mm        -66.2   -43.9  Favored  11   8  0.45  11  0.55  molprobity  
 81   81  mmm-85    -60.5   -32.0  Favored  13  11  0.86  14  0.82  molprobity  
 82   82  OUTLIER   -78.3   -43.4  Favored   9  12  0.84  16  0.80  molprobity  
 83   83  mt        -52.6   -48.9  Favored  11   8  0.56  11  0.78  molprobity  
 84   84  ttmt      -60.8   -42.7  Favored  13   9  0.56  11  0.73  molprobity  
 85   85  tpp180    -50.5   -44.1  Favored  13  11  0.82  14  0.81  molprobity  
 86   86  mt        -63.0   -42.6  Favored  11   8  0.45  11  0.85  molprobity  
 87   87  t70       -54.0   -42.5  Favored   4   8  0.69  11  0.55  molprobity  
 88   88  mtt-85    -61.4   -41.5  Favored  13  11  0.73  14  0.81  molprobity  
 89   89  m120      -60.9   -40.4  Favored   6   8  0.51  11  0.75  molprobity  
 90   90  mp        -62.0   -41.5  Favored  11   8  0.41  11  0.72  molprobity  
 91   91  t-105     -57.0   -44.9  Favored  10  16  0.71  23  1.47  molprobity  
 92   92  ?         -56.8   -52.1  Favored   3   4  0.44   5  0.52  molprobity  
 93   93  mp        -64.1   -40.7  Favored  11   8  0.32  11  0.82  molprobity  
 94   94  ?         -74.4  -133.4  OUTLIER   5   5  0.26   7  0.25  molprobity  
 95   95  ?         151.3    -5.9  Allowed   3   4  0.36   5  0.47  molprobity  
 96   96  mp        -80.5   -55.0  Favored  11   8  0.27  11  0.92  molprobity  
 97   97  OUTLIER    76.0   -24.1  Allowed   6   8  0.41  11  0.74  molprobity  
 98   98  t        -123.9   103.3  Favored   5   6  0.30   8  0.40  molprobity  
 99   99  m        -143.1   118.5  Favored   4   6  0.65   9  1.05  molprobity  
100  100  Cg_endo   -76.2   161.1  Favored   7   8  0.55  11  0.33  molprobity  
101  101  m        -136.1   110.0  Favored   9   7  0.26  10  0.67  molprobity  
102  102  tttt      -81.0   118.1  Favored  13   9  0.37  11  0.74  molprobity  
103  103  mt-10     -50.2  -178.3  OUTLIER   6   9  1.43  12  0.79  molprobity  
104  104  ?         173.7   -94.8  OUTLIER   5   5  0.40   7  0.30  molprobity  
105  105  m-20     -107.8   126.4  Favored   6   8  0.44  11  0.73  molprobity  
106  106  mt-30     -79.4    95.7  Favored   8   9  0.44  12  0.75  molprobity  
107  107  m         -77.3  -158.0  Allowed   5   6  0.45   8  0.43  molprobity  
108  108  p        -138.5   142.9  Favored   7   7  0.39  10  0.78  molprobity  
109  109  tp        -33.3   -63.6  Allowed  11   8  0.53  11  0.81  molprobity  
110  110  pt-20     -48.5   -51.9  Favored   6   9  1.45  12  0.67  molprobity  
111  111  m-20      -58.4   -41.2  Favored   6   8  0.50  11  0.67  molprobity  
112  112  t80       -62.0   -47.2  Favored   9  12  0.84  16  0.66  molprobity  
113  113  mp        -63.9   -43.0  Favored  11   8  0.34  11  0.76  molprobity  
114  114  mt-10     -60.2   -46.0  Favored   6   9  1.43  12  0.75  molprobity  
115  115  mmt180    -64.7   -45.0  Favored  13  11  0.84  14  0.80  molprobity  
116  116  tt        -61.0   -41.6  Favored  11   8  0.42  11  0.81  molprobity  
117  117  tttt      -57.7   -52.0  Favored  13   9  0.36  11  0.74  molprobity  
118  118  m         -48.2   -49.4  Favored   7   7  0.27  10  0.70  molprobity  
119  119  mm        -59.6   -34.0  Favored  11   8  0.37  11  0.55  molprobity  
120  120  tpt       -70.3   -47.4  Favored   9   8  0.43  10  0.96  molprobity  
121  121  mmt180    -68.3   -19.1  Favored  13  11  0.83  14  0.75  molprobity  
122  122  tm-20     -81.6   -55.1  Favored   6   9  1.43  12  0.72  molprobity  
123  123  mttt      -74.5    -9.7  Favored  13   9  0.33  11  0.74  molprobity  
124  124  t80       -46.0   -38.2  Favored   9  13  0.73  18  1.04  molprobity  
125  125  p         -56.8   -35.5  Favored   5   6  0.20   8  0.37  molprobity  
126  126  ttmt      -91.5    88.8  Favored  13   9  0.46  11  0.71  molprobity  
127  127  t         -69.4   -64.4  Allowed   4   6  0.16   8  0.91  molprobity  
128  128  m          43.6   -98.7  OUTLIER   5   6  0.21   8  0.38  molprobity  
129  129  p             ?       ?  ?         5   6  0.34   5  0.60  molprobity  
130  130  p-80          ?       ?  ?         9  11  0.63  15  0.71  molprobity  
131  131  mtmt     -139.2   148.9  Favored  13   9  0.42  11  0.75  molprobity  
132  132  t          45.3    26.6  Allowed   4   6  0.08   8  0.94  molprobity  
133  133  t0        -89.0  -160.9  Allowed   4   8  0.74  11  0.58  molprobity  
134  134  mm        -64.5   -20.9  Favored  11   8  0.37  11  0.70  molprobity  
135  135  m         -53.2   -44.5  Favored   7   7  0.24  10  0.71  molprobity  
136  136  tp        -58.3   -55.4  Favored  11   8  0.36  11  0.83  molprobity  
137  137  tt0       -55.9   -34.1  Favored   8   9  0.43  12  0.79  molprobity  
138  138  tt0       -66.7   -40.1  Favored   6   9  1.42  12  0.75  molprobity  
139  139  mt        -64.2   -44.5  Favored  11   8  0.28  11  0.71  molprobity  
140  140  mt        -61.9   -44.4  Favored  11   8  0.37  11  0.74  molprobity  
141  141  mttm      -62.0   -42.8  Favored  13   9  0.39  11  0.72  molprobity  
142  142  m         -60.1   -44.7  Favored   7   7  0.25  10  0.68  molprobity  
143  143  tt        -68.7   -44.5  Favored  11   8  0.53  11  0.84  molprobity  
144  144  OUTLIER   -65.1   -34.7  Favored   6   8  0.62  11  0.63  molprobity  
145  145  OUTLIER   -59.9   -45.4  Favored   5   6  0.36   8  0.40  molprobity  
146  146  mt        -67.6   -45.4  Favored  11   8  0.41  11  0.84  molprobity  
147  147  p         -64.8   -50.0  Favored   7   7  0.22  10  0.64  molprobity  
148  148  mm-40     -54.8   -50.4  Favored   6   9  1.41  12  0.73  molprobity  
149  149  tt0       -62.6   126.4  Favored   8   9  0.41  12  0.74  molprobity  
150  150  pttt      -97.4    65.1  Allowed  13   9  0.34  11  0.72  molprobity  
151  151  p        -125.3   -73.1  Allowed   7   7  0.45  10  0.69  molprobity  
152  152  mt        -47.0   144.1  Favored  11   8  0.37  11  0.85  molprobity  
153  153  p         -73.4    40.7  Allowed   4   6  0.20   8  0.98  molprobity  
154  154  p         -41.3    91.1  OUTLIER   7   7  0.24  10  0.72  molprobity  
155  155  tt0      -171.8    -8.8  OUTLIER   6   9  1.41  12  0.73  molprobity  
156  156  mt        -41.6   164.0  OUTLIER  11   8  0.39  11  0.87  molprobity  
157  157  p         -96.1   126.6  Favored   7   7  0.34  10  0.69  molprobity  
158  158  p        -133.8   161.6  Favored   9   7  0.42  10  0.64  molprobity  
159  159  m         -70.2   134.7  Favored   7   7  0.25  10  0.71  molprobity  
160  160  t0        -91.6   104.5  Favored   4   8  0.70  11  0.57  molprobity  
161  161  pt        -93.2   -11.3  Favored  11   8  0.34  11  0.75  molprobity  
162  162  m-85      -65.8   -43.5  Favored   9  12  0.86  16  0.75  molprobity  
163  163  ?         -73.0    26.2  Allowed   5   5  0.28   7  0.26  molprobity  
164  164  ?        -161.8    32.5  Allowed   5   5  0.19   7  0.27  molprobity  
165  165  p        -103.9    -4.2  Favored   5   6  0.32   8  0.42  molprobity  
166  166  mttt      -58.8    -5.7  Allowed  13   9  0.40  11  0.73  molprobity  
167  167  m-20     -124.8    -1.5  Favored   6   8  0.49  11  0.69  molprobity  
168  168  p         -97.5  -173.2  Favored   7   7  0.38  10  0.71  molprobity  
169  169  p        -147.3  -177.1  Favored   7   7  0.43  10  0.71  molprobity  
170  170  tt0       -48.9   -70.3  Allowed   6   9  1.42  12  0.75  molprobity  
171  171  mttt      -58.7   -46.6  Favored  13   9  0.37  11  0.72  molprobity  
172  172  mt-10     -60.1   -62.5  Allowed   6   9  1.43  12  0.74  molprobity  
173  173  m         -47.7   -27.8  Favored   7   7  0.43  10  0.74  molprobity  
174  174  OUTLIER   -75.0   -54.1  Favored   9  12  0.84  16  0.80  molprobity  
175  175  p         -44.5   -45.7  Favored   4   6  0.16   8  0.73  molprobity  
176  176  mtp85     -57.5   -62.1  Favored  13  11  0.73  14  0.79  molprobity  
177  177  ?         -50.4   -44.6  Favored   5   5  0.30   7  0.33  molprobity  
178  178  ?         -64.0   -41.5  Favored   5   5  0.32   7  0.31  molprobity  
179  179  m         -59.3   -62.4  Allowed   7   7  0.28  10  0.67  molprobity  
180  180  t         -50.3   -38.7  Favored   9   7  0.32  10  0.70  molprobity  
181  181  tp        -55.8   -69.1  Allowed  11   8  0.44  11  0.86  molprobity  
182  182  ttp180    -64.2   -44.7  Favored  13  11  0.76  14  0.83  molprobity  
183  183  tp60      -52.2   -39.0  Favored   8   9  0.43  12  0.72  molprobity  
184  184  t80       -72.5   -52.9  Favored   9  12  0.85  16  0.78  molprobity  
185  185  t80       -59.9   -49.1  Favored   9  13  0.76  18  1.01  molprobity  
186  186  t         -54.6   -52.0  Favored   5   6  0.32   8  0.44  molprobity  
187  187  t-80      -79.2   -52.2  Favored   7  11  0.48  15  0.71  molprobity  
188  188  OUTLIER   -93.0    51.5  Allowed   7  11  0.42  15  0.70  molprobity  
189  189  OUTLIER   -73.2    -4.8  Favored   6   9  1.45  12  0.72  molprobity  
190  190  tttm     -161.3    69.3  Allowed  13   9  0.36  11  0.73  molprobity  
191  191  t0        -74.8    -2.9  Favored   4   8  0.71  11  0.54  molprobity  
192  192  p          53.3    38.2  Favored   7   7  0.25  10  0.76  molprobity  
193  193  mtt180    -92.5   -64.5  Allowed  13  11  0.73  14  0.80  molprobity  
194  194  m         -94.3     7.0  Favored   4   6  0.15   8  0.93  molprobity  
195  195  mt        -93.3    18.3  Favored  11   8  0.28  11  0.86  molprobity  
196  196  ?         -60.3   -30.5  Favored   3   4  0.38   5  0.47  molprobity  
197  197  ?        -108.1    46.2  Allowed   5   5  0.31   7  0.30  molprobity  
198  198  m         -37.6    89.4  OUTLIER   7   7  0.24  10  0.77  molprobity  
199  199  ?        -174.9  -122.5  OUTLIER   5   5  0.29   7  0.27  molprobity  
200  200  tt0       -48.2   -30.9  Favored   8   9  0.40  12  0.74  molprobity  
201  201  mt-30     -70.5   -34.5  Favored   8   9  0.44  12  0.75  molprobity  
202  202  t80       -58.7   -39.6  Favored   9  12  0.87  16  0.77  molprobity  
203  203  t60       -58.2   -49.1  Favored   7  11  0.46  15  0.71  molprobity  
204  204  mmt180    -68.8   -38.7  Favored  13  11  0.79  14  0.79  molprobity  
205  205  t-80      -61.0   -37.4  Favored   7  11  0.49  15  0.71  molprobity  
206  206  tttp      -58.7   -47.6  Favored  13   9  0.37  11  0.76  molprobity  
207  207  mt-30     -63.6   -35.6  Favored   8   9  0.40  12  0.75  molprobity  
208  208  tp        -59.1   -51.6  Favored  11   8  0.36  11  0.81  molprobity  
209  209  mm        -60.7   -43.9  Favored  11   8  0.40  11  0.65  molprobity  
210  210  mpt_?     -61.4   -42.7  Favored  13  11  0.76  14  0.75  molprobity  
211  211  m-85      -68.9   -36.5  Favored   9  12  0.86  16  0.78  molprobity  
212  212  mt        -62.4   -40.1  Favored  11   8  0.49  11  0.85  molprobity  
213  213  tptt      -66.1   -42.5  Favored  13   9  0.37  11  0.67  molprobity  
214  214  mtp180    -58.3   -44.8  Favored  13  11  0.79  14  0.83  molprobity  
215  215  mt        -62.9   -47.1  Favored  11   8  0.42  11  0.87  molprobity  
216  216  t0        -51.6   -43.3  Favored   4   8  0.68  11  0.56  molprobity  
217  217  mtt180    -61.5   -43.3  Favored  13  11  0.72  14  0.81  molprobity  
218  218  m120      -61.6   -42.0  Favored   6   8  0.41  11  0.72  molprobity  
219  219  mt        -65.3   -59.4  Favored  11   8  0.36  11  0.86  molprobity  
220  220  t-105     -41.7   -46.2  Favored  10  16  0.72  23  1.48  molprobity  
221  221  ?         -63.7   -49.6  Favored   3   4  0.42   5  0.43  molprobity  
222  222  mt        -63.3   -42.6  Favored  11   8  0.39  11  0.85  molprobity  
223  223  ?         -74.7  -137.8  OUTLIER   5   5  0.25   7  0.28  molprobity  
224  224  ?        -169.9   -54.2  OUTLIER   3   4  0.38   5  0.44  molprobity  
225  225  mp        -63.0   179.9  Allowed  11   8  0.31  11  0.87  molprobity  
226  226  p30      -151.0   -31.6  Allowed   6   8  0.42  11  0.70  molprobity  
227  227  m         -92.2   113.3  Favored   5   6  0.22   8  0.43  molprobity  
228  228  m        -152.4   146.7  Favored   4   6  0.49   9  1.05  molprobity  
229  229  Cg_exo    -39.9   168.3  OUTLIER   7   8  0.45  11  0.39  molprobity  
230  230  m        -157.4    18.1  OUTLIER   9   7  0.36  10  0.72  molprobity  
231  231  ttpt     -138.8   131.3  Favored  13   9  0.38  11  0.72  molprobity  
232  232  tp10     -143.9   148.3  Favored   6   9  1.41  12  0.77  molprobity  
233  233  ?         -57.5   -76.6  OUTLIER   5   5  0.23   7  0.27  molprobity  
234  234  m120      -74.2   117.0  Favored   6   8  0.45  11  0.70  molprobity  
235  235  mt-30     -81.4  -163.2  Allowed   8   9  0.38  12  0.73  molprobity  
236  236  p        -159.3   159.7  Favored   5   6  0.13   8  0.37  molprobity  
237  237  p         -86.0   166.3  Favored   7   7  0.26  10  0.72  molprobity  
238  238  OUTLIER   -61.8   -58.1  Favored  11   8  0.55  11  0.84  molprobity  
239  239  tt0       -54.8   -50.6  Favored   6   9  1.42  12  0.77  molprobity  
240  240  t30       -58.0   -22.7  Favored   6   8  0.47  11  0.72  molprobity  
241  241  t80       -78.4   -48.3  Favored   9  12  0.78  16  0.80  molprobity  
242  242  mt        -63.9   -40.5  Favored  11   8  0.31  11  0.86  molprobity  
243  243  mm-40     -64.1   -64.8  Allowed   6   9  1.44  12  0.75  molprobity  
244  244  mmt180    -51.7   -42.2  Favored  13  11  0.80  14  0.85  molprobity  
245  245  tt        -63.0   -40.3  Favored  11   8  0.54  11  0.83  molprobity  
246  246  tttt      -61.2   -45.2  Favored  13   9  0.37  11  0.75  molprobity  
247  247  m         -60.0   -48.8  Favored   7   7  0.25  10  0.72  molprobity  
248  248  mt        -61.5   -31.7  Favored  11   8  0.31  11  0.77  molprobity  
249  249  ttm       -65.1   -66.5  Allowed   9   8  0.36  10  0.99  molprobity  
250  250  mtm180    -53.5   -44.5  Favored  13  11  0.75  14  0.80  molprobity  
251  251  mm-40     -54.8   -44.4  Favored   6   9  1.43  12  0.74  molprobity  
252  252  mttm      -68.9   -38.5  Favored  13   9  0.35  11  0.73  molprobity  
253  253  t80       -61.1    80.9  OUTLIER   9  13  0.76  18  1.04  molprobity  
254  254  t         -82.0  -116.5  OUTLIER   5   6  0.20   8  0.39  molprobity  
255  255  OUTLIER   -76.3    84.5  Favored  13   9  0.38  11  0.72  molprobity  
256  256  OUTLIER    66.3   -32.2  Allowed   4   6  0.18   8  0.76  molprobity  
257  257  OUTLIER    79.6  -150.5  OUTLIER   5   6  0.30   8  0.42  molprobity  
258  258  p             ?       ?  ?         5   6  0.31   5  0.59  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    3  SG     1  0.45  2.90  
  2    4  N      1  0.45  2.90  
  3   15  O      2  0.56  2.39  
  4   15  O      3  0.42  2.58  
  5   15  O      4  0.40  2.33  
  6   16  C      3  0.42  2.58  
  7   18  N      2  0.56  2.39  
  8   18  OG1    4  0.40  2.33  
  9   21  O      5  0.45  2.64  
 10   24  SG     6  0.51  2.68  
 11   25  CG2    5  0.45  2.64  
 12   27  O      7  0.43  2.35  
 13   27  O      8  0.42  2.57  
 14   28  O      7  0.43  2.35  
 15   28  C      8  0.42  2.57  
 16   31  O      9  0.42  2.15  
 17   31  CG    10  0.40  2.19  
 18   32  HG23   9  0.42  2.15  
 19   32  H     10  0.40  2.19  
 20   33  O     11  0.43  2.67  
 21   36  CB    11  0.43  2.67  
 22   46  O     12  0.45  2.49  
 23   47  NH2   13  0.53  2.42  
 24   49  N     12  0.45  2.49  
 25   56  O     14  0.56  2.38  
 26   56  CD1   15  0.48  2.87  
 27   56  C     15  0.48  2.87  
 28   57  O     16  0.44  2.51  
 29   57  O     17  0.40  2.59  
 30   58  HD1   18  0.41  2.34  
 31   58  C     17  0.40  2.59  
 32   59  N     19  0.49  2.58  
 33   59  ND1   19  0.49  2.58  
 34   59  O     20  0.42  2.58  
 35   59  CE1   18  0.41  2.34  
 36   60  N     14  0.56  2.38  
 37   60  N     16  0.44  2.51  
 38   60  C     20  0.42  2.58  
 39   65  O     21  0.52  2.43  
 40   65  O      6  0.51  2.68  
 41   65  C     22  0.48  2.65  
 42   65  C     23  0.44  2.16  
 43   67  N     21  0.52  2.43  
 44   67  N     22  0.48  2.65  
 45   67  C     24  0.44  2.15  
 46   67  C     25  0.44  2.71  
 47   67  H     23  0.44  2.16  
 48   69  H     24  0.44  2.15  
 49   69  N     25  0.44  2.71  
 50   70  C     26  0.47  2.67  
 51   70  O     27  0.47  2.48  
 52   72  N     26  0.47  2.67  
 53   72  N     27  0.47  2.48  
 54   77  O     28  0.43  2.66  
 55   81  CG    28  0.43  2.66  
 56   91  CZ2   29  0.47  2.88  
 57   96  N     30  0.53  2.19  
 58   96  N     31  0.47  2.78  
 59   96  HD12  30  0.53  2.19  
 60   96  CD1   31  0.47  2.78  
 61   97  ND2   32  0.55  2.52  
 62   97  N     32  0.55  2.52  
 63   97  CG    29  0.47  2.88  
 64  100  O     13  0.53  2.42  
 65  102  O     33  0.41  2.37  
 66  103  O     34  0.42  2.13  
 67  103  O     33  0.41  2.37  
 68  104  HB2   34  0.42  2.13  
 69  108  O     35  0.43  2.57  
 70  109  C     35  0.43  2.57  
 71  116  HD23  36  0.47  2.09  
 72  116  O     36  0.47  2.09  
 73  132  O     37  0.48  2.72  
 74  132  SG    37  0.48  2.72  
 75  132  SG    38  0.45  2.75  
 76  133  CG    39  0.45  2.15  
 77  134  H     39  0.45  2.15  
 78  136  CD2   40  0.45  3.00  
 79  136  CD2   41  0.43  3.01  
 80  153  O     42  0.53  2.42  
 81  155  N     42  0.53  2.42  
 82  155  O     43  0.42  2.38  
 83  156  O     43  0.42  2.38  
 84  158  CG2   44  0.51  2.73  
 85  158  HG22  45  0.50  2.22  
 86  159  N     44  0.51  2.73  
 87  159  N     45  0.50  2.22  
 88  162  C     46  0.41  2.19  
 89  164  H     46  0.41  2.19  
 90  169  O     47  0.56  2.36  
 91  169  O     48  0.46  2.64  
 92  169  O     49  0.43  2.37  
 93  173  N     47  0.56  2.36  
 94  173  CB    48  0.46  2.64  
 95  173  OG1   49  0.43  2.37  
 96  175  SG    50  0.62  2.73  
 97  175  O     51  0.44  2.32  
 98  176  N     50  0.62  2.73  
 99  179  OG1   51  0.44  2.32  
100  184  O     52  0.47  2.44  
101  185  CE2   53  0.44  3.01  
102  185  CD2   54  0.42  2.92  
103  185  C     54  0.42  2.92  
104  188  N     55  0.61  2.48  
105  188  N     52  0.47  2.44  
106  188  ND1   55  0.61  2.48  
107  189  OE1   56  0.46  2.48  
108  189  CD    57  0.44  2.70  
109  189  N     57  0.44  2.70  
110  190  N     56  0.46  2.48  
111  191  OD1   58  0.52  2.42  
112  191  OD1   59  0.47  2.63  
113  191  O     60  0.45  2.34  
114  191  O     61  0.44  2.35  
115  191  OD2   61  0.44  2.35  
116  192  OG1   60  0.45  2.34  
117  193  NE    58  0.52  2.42  
118  193  CZ    59  0.47  2.63  
119  197  O     62  0.55  2.39  
120  199  N     62  0.55  2.39  
121  209  CG2   53  0.44  3.01  
122  225  N     63  0.61  2.10  
123  225  N     64  0.50  2.74  
124  225  HD12  63  0.61  2.10  
125  225  CD1   64  0.50  2.74  
126  226  OD1   65  0.52  2.43  
127  227  N     65  0.52  2.43  
128  227  O     66  0.47  2.73  
129  227  C     67  0.46  2.93  
130  228  SG    66  0.47  2.73  
131  228  SG    67  0.46  2.93  
132  228  O     68  0.45  2.34  
133  229  O     68  0.45  2.34  
134  229  O     69  0.43  2.14  
135  230  HG13  69  0.43  2.14  
136  252  O     70  0.44  2.50  
137  253  CE2   40  0.45  3.00  
138  253  CD2   41  0.43  3.01  
139  253  CD1   71  0.42  2.73  
140  253  O     71  0.42  2.73  
141  254  N     70  0.44  2.50  
142  255  C     72  0.50  2.09  
143  255  C     73  0.41  2.74  
144  255  O     74  0.46  2.46  
145  256  O     75  0.47  2.63  
146  256  O     38  0.45  2.75  
147  257  H     72  0.50  2.09  
148  257  CB    75  0.47  2.63  
149  257  N     74  0.46  2.46  
150  257  N     73  0.41  2.74  
#
_pdbx_vrpt_chemical_shift_list.ordinal                           1
_pdbx_vrpt_chemical_shift_list.file_id                           2
_pdbx_vrpt_chemical_shift_list.file_name                         working_cs.cif
_pdbx_vrpt_chemical_shift_list.block_name                        CSwtil4_pH24_A_CorrectedTrimmed_04jul19.txt
_pdbx_vrpt_chemical_shift_list.list_id                           1
_pdbx_vrpt_chemical_shift_list.type                              full
_pdbx_vrpt_chemical_shift_list.number_of_errors_while_mapping    0
_pdbx_vrpt_chemical_shift_list.number_of_warnings_while_mapping  0
_pdbx_vrpt_chemical_shift_list.number_of_mapped_shifts           1021
_pdbx_vrpt_chemical_shift_list.number_of_parsed_shifts           1021
_pdbx_vrpt_chemical_shift_list.total_number_of_shifts            1021
_pdbx_vrpt_chemical_shift_list.number_of_unparsed_shifts         0
#
loop_
_pdbx_vrpt_random_coil_index.ordinal
_pdbx_vrpt_random_coil_index.auth_asym_id
_pdbx_vrpt_random_coil_index.rescode
_pdbx_vrpt_random_coil_index.auth_seq_id
_pdbx_vrpt_random_coil_index.value
  1  A  HIS    1  0.265  
  2  A  LYS    2  0.206  
  3  A  CYS    3  0.078  
  4  A  ASP    4  0.062  
  5  A  ILE    5  0.043  
  6  A  THR    6  0.030  
  7  A  LEU    7  0.026  
  8  A  GLN    8  0.023  
  9  A  GLU    9  0.021  
 10  A  ILE   10  0.019  
 11  A  ILE   11  0.017  
 12  A  LYS   12  0.017  
 13  A  THR   13  0.018  
 14  A  LEU   14  0.026  
 15  A  ASN   15  0.032  
 16  A  SER   16  0.035  
 17  A  LEU   17  0.033  
 18  A  THR   18  0.028  
 19  A  GLU   19  0.028  
 20  A  GLN   20  0.027  
 21  A  LYS   21  0.030  
 22  A  THR   22  0.030  
 23  A  LEU   23  0.032  
 24  A  CYS   24  0.032  
 25  A  THR   25  0.032  
 26  A  GLU   26  0.028  
 27  A  LEU   27  0.025  
 28  A  THR   28  0.022  
 29  A  VAL   29  0.024  
 30  A  THR   30  0.027  
 31  A  ASP   31  0.030  
 32  A  ILE   32  0.031  
 33  A  PHE   33  0.031  
 34  A  ALA   34  0.031  
 35  A  ALA   35  0.033  
 36  A  SER   36  0.036  
 37  A  LYS   37  0.037  
 38  A  ASN   38  0.035  
 39  A  THR   39  0.030  
 40  A  THR   40  0.026  
 41  A  GLU   41  0.024  
 42  A  LYS   42  0.020  
 43  A  GLU   43  0.018  
 44  A  THR   44  0.017  
 45  A  PHE   45  0.020  
 46  A  CYS   46  0.024  
 47  A  ARG   47  0.025  
 48  A  ALA   48  0.024  
 49  A  ALA   49  0.021  
 50  A  THR   50  0.022  
 51  A  VAL   51  0.028  
 52  A  LEU   52  0.034  
 53  A  ARG   53  0.034  
 54  A  GLN   54  0.032  
 55  A  PHE   55  0.035  
 56  A  TYR   56  0.044  
 57  A  SER   57  0.047  
 58  A  HIS   58  0.044  
 59  A  HIS   59  0.033  
 60  A  GLU   60  0.026  
 61  A  LYS   61  0.021  
 62  A  THR   63  0.020  
 63  A  ARG   64  0.019  
 64  A  CYS   65  0.017  
 65  A  LEU   66  0.020  
 66  A  GLY   67  0.020  
 67  A  ALA   68  0.022  
 68  A  THR   69  0.023  
 69  A  ALA   70  0.037  
 70  A  GLN   71  0.052  
 71  A  GLN   72  0.062  
 72  A  PHE   73  0.073  
 73  A  HIS   74  0.079  
 74  A  ARG   75  0.089  
 75  A  HIS   76  0.081  
 76  A  LYS   77  0.072  
 77  A  GLN   78  0.059  
 78  A  LEU   79  0.050  
 79  A  ILE   80  0.049  
 80  A  ARG   81  0.050  
 81  A  PHE   82  0.050  
 82  A  LEU   83  0.044  
 83  A  LYS   84  0.040  
 84  A  ARG   85  0.038  
 85  A  LEU   86  0.040  
 86  A  ASP   87  0.038  
 87  A  ARG   88  0.048  
 88  A  ASN   89  0.054  
 89  A  LEU   90  0.051  
 90  A  TRP   91  0.043  
 91  A  GLY   92  0.037  
 92  A  LEU   93  0.042  
 93  A  ALA   94  0.039  
 94  A  GLY   95  0.033  
 95  A  LEU   96  0.025  
 96  A  ASN   97  0.021  
 97  A  SER   98  0.020  
 98  A  CYS   99  0.019  
 99  A  PRO  100  0.023  
100  A  VAL  101  0.028  
101  A  LYS  102  0.032  
102  A  GLU  103  0.034  
103  A  ALA  104  0.030  
104  A  ASN  105  0.025  
105  A  GLN  106  0.019  
106  A  SER  107  0.020  
107  A  THR  108  0.028  
108  A  LEU  109  0.034  
109  A  GLU  110  0.038  
110  A  ASN  111  0.040  
111  A  PHE  112  0.044  
112  A  LEU  113  0.046  
113  A  GLU  114  0.044  
114  A  ARG  115  0.036  
115  A  LEU  116  0.026  
116  A  LYS  117  0.020  
117  A  THR  118  0.019  
118  A  ILE  119  0.024  
119  A  MET  120  0.031  
120  A  ARG  121  0.040  
121  A  GLU  122  0.052  
122  A  LYS  123  0.065  
123  A  TYR  124  0.065  
124  A  SER  125  0.065  
125  A  LYS  126  0.065  
126  A  CYS  127  0.071  
127  A  SER  128  0.071  
128  A  SER  129  0.069  
#
_pdbx_vrpt_chemical_shift_outlier.ordinal        1
_pdbx_vrpt_chemical_shift_outlier.auth_asym_id   A
_pdbx_vrpt_chemical_shift_outlier.rescode        GLY
_pdbx_vrpt_chemical_shift_outlier.auth_seq_id    67
_pdbx_vrpt_chemical_shift_outlier.label_atom_id  N
_pdbx_vrpt_chemical_shift_outlier.value          127.800
_pdbx_vrpt_chemical_shift_outlier.zscore         5.080
_pdbx_vrpt_chemical_shift_outlier.prediction     91.59~127.52
_pdbx_vrpt_chemical_shift_outlier.method         BMRB-Statistics
#
loop_
_pdbx_vrpt_referencing_offset.ordinal
_pdbx_vrpt_referencing_offset.label_atom_id
_pdbx_vrpt_referencing_offset.uncertainty
_pdbx_vrpt_referencing_offset.precision
_pdbx_vrpt_referencing_offset.value
_pdbx_vrpt_referencing_offset.number_of_measurements
1  C   0.50  0.00  0.00    0  
2  CA  0.50  0.12  1.87  102  
3  CB  0.50  0.00  0.00   28  
4  N   0.50  0.22  0.17  120  
#
loop_
_pdbx_vrpt_assign_completeness_well_defined.ordinal
_pdbx_vrpt_assign_completeness_well_defined.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_shifts
_pdbx_vrpt_assign_completeness_well_defined.type
_pdbx_vrpt_assign_completeness_well_defined.element
 1     0   19    19  stereomethyl  stereomethyl  
 2  1006  827  1833  overall       Total         
 3   471  175   646  backbone      Total         
 4   533  524  1057  sidechain     Total         
 5     2  128   130  aromatic      Total         
 6   691  314  1005  overall       H             
 7   249   11   260  backbone      H             
 8   440  241   681  sidechain     H             
 9     2   62    64  aromatic      H             
10   195  442   637  overall       C             
11   102  156   258  backbone      C             
12    93  231   324  sidechain     C             
13     0   55    55  aromatic      C             
14   120   71   191  overall       N             
15   120    8   128  backbone      N             
16     0   52    52  sidechain     N             
17     0   11    11  aromatic      N             
#
loop_
_pdbx_vrpt_assign_completeness_full_length.ordinal
_pdbx_vrpt_assign_completeness_full_length.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_shifts
_pdbx_vrpt_assign_completeness_full_length.type
_pdbx_vrpt_assign_completeness_full_length.element
 1     0   19    19  stereomethyl  stereomethyl  
 2  1006  827  1833  overall       Total         
 3   471  175   646  backbone      Total         
 4   533  524  1057  sidechain     Total         
 5     2  128   130  aromatic      Total         
 6   691  314  1005  overall       H             
 7   249   11   260  backbone      H             
 8   440  241   681  sidechain     H             
 9     2   62    64  aromatic      H             
10   195  442   637  overall       C             
11   102  156   258  backbone      C             
12    93  231   324  sidechain     C             
13     0   55    55  aromatic      C             
14   120   71   191  overall       N             
15   120    8   128  backbone      N             
16     0   52    52  sidechain     N             
17     0   11    11  aromatic      N             
#
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  chemicalshiftanalysis  2.35.1                                                                Y  
3  panav                  "Wang et al. (2010)"                                                  Y  
4  rci                    "v_1n_11_5_13_A (Berjanski et al., 2005)"                             Y  
5  percentiles            "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
