NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
31001 |
1dox   |
cing | 2-parsed | STAR | dihedral angle | 36 |
data_1dox_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1dox
_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_1dox 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1dox
_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 1dox "Master copy" parsed_1dox
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1dox
_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 1dox.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1dox 1
1 1dox.mr . . XPLOR/CNS 2 distance NOE simple 414 parsed_1dox 1
1 1dox.mr . . XPLOR/CNS 3 distance "general distance" simple 178 parsed_1dox 1
1 1dox.mr . . XPLOR/CNS 4 distance NOE simple 191 parsed_1dox 1
1 1dox.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 48 parsed_1dox 1
1 1dox.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1dox 1
1 1dox.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 36 parsed_1dox 1
1 1dox.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1dox 1
1 1dox.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1dox 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1dox
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 7
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26.0 106.0 . . 39 . n . 39 . ca . 39 . cb . 39 . sg parsed_1dox 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 130.0 . . 44 . n . 44 . ca . 44 . cb . 44 . sg parsed_1dox 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28.0 108.0 . . 47 . n . 47 . ca . 47 . cb . 47 . sg parsed_1dox 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29.0 109.0 . . 77 . n . 77 . ca . 77 . cb . 77 . sg parsed_1dox 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.0 -3.0 . . 39 . ca . 39 . cb . 39 . sg . 97 . FE1 parsed_1dox 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.0 -29.0 . . 44 . ca . 44 . cb . 44 . sg . 97 . FE1 parsed_1dox 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.0 -84.0 . . 47 . ca . 47 . cb . 47 . sg . 97 . FE2 parsed_1dox 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.0 -75.0 . . 77 . ca . 77 . cb . 77 . sg . 97 . FE2 parsed_1dox 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.0 -83.0 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_1dox 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.0 -26.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1dox 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -151.0 -71.0 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_1dox 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -192.0 -112.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1dox 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.0 -73.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1dox 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.0 -11.0 . . 45 . c . 46 . n . 46 . ca . 46 . c parsed_1dox 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.0 -52.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1dox 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.0 -66.0 . . 74 . c . 75 . n . 75 . ca . 75 . c parsed_1dox 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.0 -14.0 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_1dox 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.0 -51.0 . . 76 . c . 77 . n . 77 . ca . 77 . c parsed_1dox 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.0 -87.0 . . 77 . c . 78 . n . 78 . ca . 78 . c parsed_1dox 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.0 -48.0 . . 38 . n . 38 . ca . 38 . c . 39 . n parsed_1dox 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.0 22.0 . . 39 . n . 39 . ca . 39 . c . 40 . n parsed_1dox 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -23.0 57.0 . . 43 . n . 43 . ca . 43 . c . 44 . n parsed_1dox 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -193.0 -113.0 . . 44 . n . 44 . ca . 44 . c . 45 . n parsed_1dox 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.4 40.6 . . 45 . n . 45 . ca . 45 . c . 46 . n parsed_1dox 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.0 -3.0 . . 46 . n . 46 . ca . 46 . c . 47 . n parsed_1dox 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -16.0 64.0 . . 47 . n . 47 . ca . 47 . c . 48 . n parsed_1dox 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60.0 140.0 . . 75 . n . 75 . ca . 75 . c . 76 . n parsed_1dox 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 10.0 . . 76 . n . 76 . ca . 76 . c . 77 . n parsed_1dox 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.0 17.0 . . 77 . n . 77 . ca . 77 . c . 78 . n parsed_1dox 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -16.0 64.0 . . 78 . n . 78 . ca . 78 . c . 79 . n parsed_1dox 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1dox 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1dox 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1dox 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1dox 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1dox 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -18.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1dox 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 ANGLES
! From FdI Aphanothece sacrum a 2.2 A resolution/Tsukihara
! J.Mol.Biol. 1990 V. 216 399.Average values.
! Alpha helix from nmr data
!cysteines cluster
! Cys 39
;
1 1 9 12 parsed_1dox 1
2 "! Cys 44" 12 2 12 11 parsed_1dox 1
3 "! Cys 47" 15 2 15 11 parsed_1dox 1
4 "! Cys 77" 18 2 18 11 parsed_1dox 1
5 "! Cys 39" 22 1 22 10 parsed_1dox 1
6 "! Cys 44" 25 1 25 10 parsed_1dox 1
7 "! Cys 47" 28 1 28 10 parsed_1dox 1
8 "! Cys 77" 31 1 31 10 parsed_1dox 1
9
;
! CLUSTER
! Ser 38
;
35 1 36 15 parsed_1dox 1
10 "! Cys 39" 39 3 39 16 parsed_1dox 1
11 "! Ala 43" 42 3 42 16 parsed_1dox 1
12 "! Cys 44" 45 3 45 16 parsed_1dox 1
13 "! Ser 45" 48 3 48 16 parsed_1dox 1
14 "! Thr 46" 51 3 51 16 parsed_1dox 1
15 "! Cys 47" 54 3 54 15 parsed_1dox 1
16 "! Leu 75" 57 3 57 15 parsed_1dox 1
17 "! Thr 76" 60 3 60 16 parsed_1dox 1
18 "! Cys 77" 63 3 63 15 parsed_1dox 1
19 "! Val 78" 66 3 66 16 parsed_1dox 1
20
;
! Psi restraints
! Ser 38
;
70 1 71 13 parsed_1dox 1
21 "! Cys 39" 74 1 74 13 parsed_1dox 1
22 "! Ala 43" 77 1 77 13 parsed_1dox 1
23 "! Cys 44" 80 1 80 13 parsed_1dox 1
24 "! Ser 45" 83 1 83 13 parsed_1dox 1
25 "! Thr 46" 86 1 86 13 parsed_1dox 1
26 "! Cys 47" 89 1 89 13 parsed_1dox 1
27 "! Leu 75" 92 1 92 13 parsed_1dox 1
28 "! Thr 76" 95 1 95 13 parsed_1dox 1
29 "! Cys 77" 98 1 98 13 parsed_1dox 1
30 "! Val 78" 101 1 101 13 parsed_1dox 1
31
;
!Phi
! 24
;
106 1 108 6 parsed_1dox 1
32 "! 25" 111 1 111 6 parsed_1dox 1
33 "! 26" 114 1 114 6 parsed_1dox 1
34 "! 27" 117 1 117 6 parsed_1dox 1
35 "! 28" 120 1 120 6 parsed_1dox 1
36 "! 29" 123 1 123 6 parsed_1dox 1
stop_
save_
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