NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
542805 |
2lu6   |
18510 | cing | 2-parsed | STAR | dihedral angle | 29 |
data_2lu6_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lu6
_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_2lu6 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lu6
_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 2lu6 "Master copy" parsed_2lu6
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lu6
_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 2lu6.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lu6 1
1 2lu6.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 29 parsed_2lu6 1
1 2lu6.mr . . XPLOR/CNS 3 distance NOE ambi 0 parsed_2lu6 1
1 2lu6.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lu6 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2lu6
_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 . . 2 . HN . 2 . N . 2 . CA . 2 . HA parsed_2lu6 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 3 . HN . 3 . N . 3 . CA . 3 . HA parsed_2lu6 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 4 . HN . 4 . N . 4 . CA . 4 . HA parsed_2lu6 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . HN . 5 . N . 5 . CA . 5 . HA parsed_2lu6 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 6 . HN . 6 . N . 6 . CA . 6 . HA parsed_2lu6 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 7 . HN . 7 . N . 7 . CA . 7 . HA parsed_2lu6 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 8 . HN . 8 . N . 8 . CA . 8 . HA parsed_2lu6 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 9 . HN . 9 . N . 9 . CA . 9 . HA parsed_2lu6 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 10 . HN . 10 . N . 10 . CA . 10 . HA parsed_2lu6 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 11 . HN . 11 . N . 11 . CA . 11 . HA parsed_2lu6 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 12 . HN . 12 . N . 12 . CA . 12 . HA parsed_2lu6 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 13 . HN . 13 . N . 13 . CA . 13 . HA parsed_2lu6 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 14 . HN . 14 . N . 14 . CA . 14 . HA parsed_2lu6 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 1 . O . 1 . C . 2 . N . 2 . HN parsed_2lu6 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 2 . O . 2 . C . 3 . N . 3 . HN parsed_2lu6 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 3 . O . 3 . C . 4 . N . 4 . HN parsed_2lu6 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 4 . O . 4 . C . 5 . N . 5 . HN parsed_2lu6 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 6 . O . 6 . C . 7 . N . 7 . HN parsed_2lu6 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 7 . O . 7 . C . 8 . N . 8 . HN parsed_2lu6 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 8 . O . 8 . C . 9 . N . 9 . HN parsed_2lu6 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 9 . O . 9 . C . 10 . N . 10 . HN parsed_2lu6 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 10 . O . 10 . C . 11 . N . 11 . HN parsed_2lu6 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 11 . O . 11 . C . 12 . N . 12 . HN parsed_2lu6 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 12 . O . 12 . C . 13 . N . 13 . HN parsed_2lu6 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 190.0 . . 13 . O . 13 . C . 14 . N . 14 . HN parsed_2lu6 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 1 . HA . 1 . CA . 1 . CB . 1 . HB1 parsed_2lu6 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 3 . HA . 3 . CA . 3 . CB . 3 . HB1 parsed_2lu6 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 13 . HA . 13 . CA . 13 . CB . 13 . HB2 parsed_2lu6 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 14 . HA . 14 . CA . 14 . CB . 14 . HB2 parsed_2lu6 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 "dihedrals based on NOE HA-HA (no noe=trans)" 4 1 4 46 parsed_2lu6 1
2 "dihedrals in peptide bonds" 47 1 47 28 parsed_2lu6 1
3 "dihedrals in HB, one trans, one gosh (big+small noe)" 84 1 84 54 parsed_2lu6 1
4
;
assign (resid 6 and name HA) (resid 6 and name CA)
(resid 6 and name CB) (resid 6 and name HB1) 1.000 180 30.0 2
assign (resid 9 and name HA) (resid 9 and name CA)
(resid 9 and name CB) (resid 9 and name HB2) 1.000 180 30.0 2
assign (resid 10 and name HA) (resid 10 and name CA)
(resid 10 and name CB) (resid 10 and name HB2) 1.000 180 30.0 2
assign (resid 11 and name HA) (resid 11 and name CA)
(resid 11 and name CB) (resid 11 and name HB2) 1.000 180 30.0 2
;
92 1 102 74 parsed_2lu6 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1
;
restraints
dihedral
;
1 2 2 9 parsed_2lu6 1
2 end 110 1 110 3 parsed_2lu6 1
stop_
save_
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