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 |
|
|
30952 |
1dmd   |
cing | 2-parsed | STAR | dihedral angle | 36 |
data_1dmd_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1dmd
_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_1dmd 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1dmd
_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 1dmd "Master copy" parsed_1dmd
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1dmd
_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 1dmd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1dmd 1
1 1dmd.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1dmd 1
1 1dmd.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 36 parsed_1dmd 1
1 1dmd.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1dmd 1
1 1dmd.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_1dmd 1
1 1dmd.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1dmd 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1dmd
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 1 . c . 2 . n . 2 . ca . 2 . c parsed_1dmd 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1dmd 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_1dmd 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_1dmd 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_1dmd 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_1dmd 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_1dmd 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_1dmd 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1dmd 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 120.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1dmd 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_1dmd 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 120.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1dmd 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1dmd 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1dmd 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1dmd 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1dmd 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1dmd 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1dmd 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_1dmd 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1dmd 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1dmd 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1dmd 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1dmd 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1dmd 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1dmd 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1dmd 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1dmd 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1dmd 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1dmd 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -50.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1dmd 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 3 . n . 3 . ca . 3 . cb . 3 . sg parsed_1dmd 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . n . 6 . ca . 6 . cb . 6 . sg parsed_1dmd 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 18 . n . 18 . ca . 18 . cb . 18 . sg parsed_1dmd 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . n . 22 . ca . 22 . cb . 22 . sg parsed_1dmd 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 26 . n . 26 . ca . 26 . cb . 26 . sg parsed_1dmd 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . n . 29 . ca . 29 . cb . 29 . sg parsed_1dmd 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 "! 29, Pro," 1 1 2 18 parsed_1dmd 1
2 "Cys 30, 7.7" 4 1 4 13 parsed_1dmd 1
3 "Glu 31, 5?" 6 1 6 12 parsed_1dmd 1
4 "Lys 32, 7.8" 8 1 8 13 parsed_1dmd 1
5 "Cys 33, 9.6" 10 1 10 13 parsed_1dmd 1
6 "Thr 34, 5.9" 12 1 12 13 parsed_1dmd 1
7 "Ser 35, 9.1" 14 1 14 13 parsed_1dmd 1
8 "Gly 36, 9.3" 16 1 16 13 parsed_1dmd 1
9 "Cys 37, 6.8" 18 1 18 13 parsed_1dmd 1
10 "Lys 38, 8.4, value changed from -120+-40 to -20+-140 to consider type I and II turn together." 20 1 20 95 parsed_1dmd 1
11 "Cys39, 7.0" 22 1 22 12 parsed_1dmd 1
12 "Ala 40, 6.5, value changed from -105+-55 to -20+-140 to consider type I and II turn together." 24 1 24 95 parsed_1dmd 1
13 "Thr 41, 8.4" 26 1 26 13 parsed_1dmd 1
14 "Lys 42, 3.9" 28 1 28 13 parsed_1dmd 1
15 "Glu 43, 6.8" 30 1 30 13 parsed_1dmd 1
16 "Glu 44, 6.4" 32 1 32 13 parsed_1dmd 1
17 "Cys 45, 4.1" 34 1 34 13 parsed_1dmd 1
18 "Ser 46, 4.1" 36 1 36 13 parsed_1dmd 1
19 "Lys 47, 8.0" 38 1 38 13 parsed_1dmd 1
20 "Thr 48, could not be measured" 40 1 40 31 parsed_1dmd 1
21 "Cys 49, 9.0" 42 1 42 13 parsed_1dmd 1
22 "Thr 50, 5.5" 44 1 44 13 parsed_1dmd 1
23 "Lys 51, 6.5" 46 1 46 13 parsed_1dmd 1
24 "Pro 52," 48 1 48 9 parsed_1dmd 1
25 "Cys 53, 7.0" 50 1 50 13 parsed_1dmd 1
26 "Ser 54, 3.6" 52 1 52 13 parsed_1dmd 1
27 "Cys 55, 7.2" 54 1 54 13 parsed_1dmd 1
28 "Cys 56, 5.9" 56 1 56 13 parsed_1dmd 1
29 "Pro 57" 58 1 58 8 parsed_1dmd 1
30 "Lys 58, 7.0" 60 1 60 13 parsed_1dmd 1
31
;
Chi angles around Calpha-Cbeta bond
Bridged Cys are Cys 33, Cys 49 and Cys 56; Feb. 18, 1993
! Cys 30, terminal
;
62 1 65 20 parsed_1dmd 1
32 "! Cys 33, bridged" 67 1 67 19 parsed_1dmd 1
33
;
March 1, July 15
Cys 37, terminal, could not be determined.
Cys 39, terminal, could not be determined
!Cys 45, terminal
;
68 117 71 19 parsed_1dmd 1
34 "Cys 49, bridged," 73 1 73 19 parsed_1dmd 1
35
;
July 19, Sunday
! Cys 53, terminal
;
74 121 75 20 parsed_1dmd 1
36
;
Cys 55, terminal, could not be determined
Cys 56, bridged
;
77 1 78 17 parsed_1dmd 1
stop_
save_
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