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 |
|
|
28929 |
1ab3   |
cing | 2-parsed | STAR | dihedral angle | 38 |
data_1ab3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ab3
_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_1ab3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ab3
_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 1ab3 "Master copy" parsed_1ab3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ab3
_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 1ab3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ab3 1
1 1ab3.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 38 parsed_1ab3 1
1 1ab3.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_1ab3 1
1 1ab3.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1ab3 1
1 1ab3.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ab3 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ab3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . N . 6 . CA . 6 . CB . 6 . CG parsed_1ab3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . N . 14 . CA . 14 . CB . 14 . CG parsed_1ab3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1ab3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 30 . N . 30 . CA . 30 . CB . 30 . CG parsed_1ab3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 31 . N . 31 . CA . 31 . CB . 31 . CG parsed_1ab3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . N . 42 . CA . 42 . CB . 42 . CG parsed_1ab3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 45 . N . 45 . CA . 45 . CB . 45 . CG parsed_1ab3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 56 . N . 56 . CA . 56 . CB . 56 . CG parsed_1ab3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 87 . N . 87 . CA . 87 . CB . 87 . CG parsed_1ab3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1ab3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1ab3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1ab3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1ab3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1ab3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1ab3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1ab3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1ab3 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1ab3 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1ab3 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1ab3 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1ab3 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1ab3 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_1ab3 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_1ab3 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1ab3 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1ab3 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1ab3 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1ab3 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1ab3 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_1ab3 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_1ab3 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 68 . C . 69 . N . 69 . CA . 69 . C parsed_1ab3 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_1ab3 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_1ab3 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 80 . C . 81 . N . 81 . CA . 81 . C parsed_1ab3 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_1ab3 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_1ab3 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_1ab3 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 "message=off echo=off" 2 1 2 28 parsed_1ab3 1
2
;
Dihedral angle restraints for S15
restraints dihedral
Chi_1 dihedral angles from and
;
3 1 9 2 parsed_1ab3 1
3
;
Chi_1 dihedrals for Val, Ile and Thr (use larger tolerances )
assign ( resid 65 and name N ) ( resid 65 and name CA )
( resid 65 and name CB ) ( resid 65 and name CG1 ) 1.0 -60.0 45.0 2
Chi_2 dihedrals for Leu (use larger tolerances )
assign ( resid 16 and name CA ) ( resid 16 and name CB )
( resid 16 and name CG ) ( resid 16 and name CD1 ) 1.0 180.0 45.0 2
assign ( resid 17 and name CA ) ( resid 17 and name CB )
( resid 17 and name CG ) ( resid 17 and name CD1 ) 1.0 180.0 45.0 2
Phi dihedral angles from hnha-951107
;
39 1 62 2 parsed_1ab3 1
4 "added 960419 use larger tolerances, possibly not totally correct" 143 1 144 67 parsed_1ab3 1
5
;
message=on echo=on
message=off echo=off
;
155 1 157 28 parsed_1ab3 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 end 154 1 154 3 parsed_1ab3 1
stop_
save_
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