Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
530798 | 2li9 RC | 17884 | cing | 2-parsed | STAR | dihedral angle | 22 |
data_2li9_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2li9
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2li9 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2li9
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2li9 "Master copy" parsed_2li9
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2li9
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2li9.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2li9 1
1 2li9.mr . . XPLOR/CNS 2 distance NOE simple 298 parsed_2li9 1
1 2li9.mr . . XPLOR/CNS 3 distance "general distance" simple 4 parsed_2li9 1
1 2li9.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_2li9 1
1 2li9.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2li9 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2li9
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.00 -110.00 . A 7 . C A 8 . N A 8 . CA A 8 . C parsed_2li9 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.00 -110.00 . B 7 . C B 8 . N B 8 . CA B 8 . C parsed_2li9 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 6 . Nd1 B 14 . Ne2 . 17 . ZN B 6 . Nd1 parsed_2li9 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . B 6 . Nd1 B 14 . Ne2 . 17 . ZN A 14 . Ne2 parsed_2li9 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 14 . Ne2 B 14 . Ne2 . 17 . ZN A 6 . Nd1 parsed_2li9 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . B 6 . Nd1 A 14 . Ne2 . 17 . ZN A 6 . Nd1 parsed_2li9 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 6 . Nd1 A 14 . Ne2 . 17 . ZN B 14 . Ne2 parsed_2li9 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 14 . Ne2 A 14 . Ne2 . 17 . ZN B 6 . Nd1 parsed_2li9 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . B 14 . Ne2 A 6 . Nd1 . 17 . ZN A 14 . Ne2 parsed_2li9 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 14 . Ne2 A 6 . Nd1 . 17 . ZN B 6 . Nd1 parsed_2li9 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . B 6 . Nd1 A 6 . Nd1 . 17 . ZN B 14 . Ne2 parsed_2li9 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . B 14 . Ne2 B 6 . Nd1 . 17 . ZN A 6 . Nd1 parsed_2li9 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 6 . Nd1 B 6 . Nd1 . 17 . ZN A 14 . Ne2 parsed_2li9 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 125.00 . A 14 . Ne2 B 6 . Nd1 . 17 . ZN B 14 . Ne2 parsed_2li9 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.00 185.00 . . 17 . ZN A 6 . Nd1 A 6 . Ce1 A 6 . Ne2 parsed_2li9 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 -175.00 . . 17 . ZN A 6 . Nd1 A 6 . Cg A 6 . Cd2 parsed_2li9 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.00 185.00 . . 17 . ZN A 14 . Ne2 A 14 . Ce1 A 14 . Nd1 parsed_2li9 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 -175.00 . . 17 . ZN A 14 . Ne2 A 14 . Cd2 A 14 . Cg parsed_2li9 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.00 185.00 . . 17 . ZN B 6 . Nd1 B 6 . Ce1 B 6 . Ne2 parsed_2li9 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 -175.00 . . 17 . ZN B 6 . Nd1 B 6 . Cg B 6 . Cd2 parsed_2li9 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175.00 185.00 . . 17 . ZN B 14 . Ne2 B 14 . Ce1 B 14 . Nd1 parsed_2li9 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.00 -175.00 . . 17 . ZN B 14 . Ne2 B 14 . Cd2 B 14 . Cg parsed_2li9 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 "dihedral restraints" 1 1 1 21 parsed_2li9 1
2 "8phi chainA" 3 107 3 119 parsed_2li9 1
3
;
8phi chainB
impropers for Zn coordination taken from QM/MM calculations
;
6 107 9 68 parsed_2li9 1
stop_
save_