NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
30245 |
1c4e   |
cing | 2-parsed | STAR | dihedral angle | 19 |
data_1c4e_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1c4e
_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_1c4e 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1c4e
_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 1c4e "Master copy" parsed_1c4e
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1c4e
_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 1c4e.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1c4e 1
1 1c4e.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 19 parsed_1c4e 1
1 1c4e.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1c4e 1
1 1c4e.mr . . XPLOR/CNS 4 distance "general distance" simple 0 parsed_1c4e 1
1 1c4e.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1c4e 1
1 1c4e.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1c4e 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1c4e
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_1c4e 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1c4e 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1c4e 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1c4e 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1c4e 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1c4e 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1c4e 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1c4e 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1c4e 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1c4e 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_1c4e 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1c4e 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 3 . n . 3 . ca . 3 . cb . 3 . sg parsed_1c4e 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 10 . n . 10 . ca . 10 . cb . 10 . sg parsed_1c4e 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 14 . n . 14 . ca . 14 . cb . 14 . cg parsed_1c4e 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 17 . n . 17 . ca . 17 . cb . 17 . sg parsed_1c4e 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . n . 18 . ca . 18 . cb . 18 . sg parsed_1c4e 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 31 . n . 31 . ca . 31 . cb . 31 . cg parsed_1c4e 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . . 33 . n . 33 . ca . 33 . cb . 33 . sg parsed_1c4e 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
;
gurmarin angle constraints for XPLOR
set message=norm echo=on end
restraints dihedral reset
Phi restraints: minimum deviation = 20 degrees
8 Glu
;
1 1 5 10 parsed_1c4e 1
2 "11 Ile" 8 1 8 10 parsed_1c4e 1
3 "16 Asp" 11 1 11 10 parsed_1c4e 1
4 "17 Cys" 14 1 14 10 parsed_1c4e 1
5 "22 Glu" 17 1 17 10 parsed_1c4e 1
6 "24 Lys" 20 1 20 10 parsed_1c4e 1
7 "26 Val" 23 1 23 10 parsed_1c4e 1
8 "29 Trp" 26 1 26 10 parsed_1c4e 1
9 "30 Asn" 29 1 29 10 parsed_1c4e 1
10 "31 His" 32 1 32 10 parsed_1c4e 1
11 "32 Lys" 35 1 35 10 parsed_1c4e 1
12 "34 Ile" 38 1 38 10 parsed_1c4e 1
13
;
chi 1
3 Cys
;
43 1 44 10 parsed_1c4e 1
14 "10 Cys" 47 1 47 10 parsed_1c4e 1
15 "14 Tyr" 50 1 50 10 parsed_1c4e 1
16 "17 Cys" 53 1 53 10 parsed_1c4e 1
17 "18 Cys" 56 1 56 10 parsed_1c4e 1
18 "31 His" 59 1 59 10 parsed_1c4e 1
19 "33 Cys" 62 1 62 10 parsed_1c4e 1
20 end 65 1 65 5 parsed_1c4e 1
stop_
save_
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