NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
29488 |
1axh   |
4233 | cing | 2-parsed | STAR | dihedral angle | 43 |
data_1axh_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1axh
_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_1axh 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1axh
_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 1axh "Master copy" parsed_1axh
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1axh
_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 1axh.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1axh 1
1 1axh.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 43 parsed_1axh 1
1 1axh.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1axh 1
1 1axh.mr . . XPLOR/CNS 4 distance "general distance" simple 0 parsed_1axh 1
1 1axh.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1axh 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1axh
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1axh 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_1axh 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_1axh 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_1axh 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_1axh 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1axh 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1axh 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1axh 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1axh 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1axh 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1axh 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1axh 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1axh 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1axh 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1axh 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1axh 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1axh 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1axh 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1axh 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1axh 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1axh 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1axh 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_1axh 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1axh 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1axh 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1axh 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1axh 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 3 . n . 3 . ca . 3 . cb . 3 . og1 parsed_1axh 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 4 . n . 4 . ca . 4 . cb . 4 . sg parsed_1axh 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 5 . n . 5 . ca . 5 . cb . 5 . cg1 parsed_1axh 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 11 . n . 11 . ca . 11 . cb . 11 . sg parsed_1axh 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 13 . n . 13 . ca . 13 . cb . 13 . cg parsed_1axh 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . n . 14 . ca . 14 . cb . 14 . cg parsed_1axh 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 16 . n . 16 . ca . 16 . cb . 16 . cg parsed_1axh 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . n . 18 . ca . 18 . cb . 18 . sg parsed_1axh 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . n . 22 . ca . 22 . cb . 22 . sg parsed_1axh 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 23 . n . 23 . ca . 23 . cb . 23 . og1 parsed_1axh 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 330.0 . . 25 . n . 25 . ca . 25 . cb . 25 . cg parsed_1axh 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 32 . n . 32 . ca . 32 . cb . 32 . og1 parsed_1axh 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 33 . n . 33 . ca . 33 . cb . 33 . cg1 parsed_1axh 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 35 . n . 35 . ca . 35 . cb . 35 . cg parsed_1axh 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 36 . n . 36 . ca . 36 . cb . 36 . sg parsed_1axh 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 37 . n . 37 . ca . 37 . cb . 37 . cg parsed_1axh 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-angle restraints used for X-PLOR 3.1 refinement of atracotoxin-HVI
! PHI RESTRAINTS (TOTAL = 27)
! 3 Thr
;
1 1 5 11 parsed_1axh 1
2 "! 4 Cys" 8 1 8 11 parsed_1axh 1
3 "! 5 Ile" 11 1 11 11 parsed_1axh 1
4 "! 7 Ser" 14 1 14 11 parsed_1axh 1
5 "! 9 Gln" 17 1 17 11 parsed_1axh 1
6 "! 11 Cys" 20 1 20 11 parsed_1axh 1
7 "! 13 Tyr" 23 1 23 11 parsed_1axh 1
8 "! 14 Asn" 26 1 26 11 parsed_1axh 1
9 "! 15 Glu" 29 1 29 11 parsed_1axh 1
10 "! 16 Asn" 32 1 32 11 parsed_1axh 1
11 "! 18 Cys" 35 1 35 11 parsed_1axh 1
12 "! 19 Ser" 38 1 38 11 parsed_1axh 1
13 "! 21 Ser" 41 1 41 11 parsed_1axh 1
14 "! 22 Cys" 44 1 44 11 parsed_1axh 1
15 "! 23 Thr" 47 1 47 11 parsed_1axh 1
16 "! 24 Phe" 50 1 50 11 parsed_1axh 1
17 "! 25 Lys" 53 1 53 11 parsed_1axh 1
18 "! 26 Glu" 56 1 56 11 parsed_1axh 1
19 "! 27 Asn" 59 1 59 11 parsed_1axh 1
20 "! 28 Glu" 62 1 62 11 parsed_1axh 1
21 "! 29 Asn" 65 1 65 11 parsed_1axh 1
22 "! 31 Asn" 68 1 68 11 parsed_1axh 1
23 "! 32 Thr" 71 1 71 11 parsed_1axh 1
24 "! 33 Val" 74 1 74 11 parsed_1axh 1
25 "! 34 Lys" 77 1 77 11 parsed_1axh 1
26 "! 35 Arg" 80 1 80 11 parsed_1axh 1
27 "! 36 Cys" 83 1 83 11 parsed_1axh 1
28
;
!CHI1 RESTRAINTS (TOTAL = 16)
! 3 Thr
;
87 1 89 11 parsed_1axh 1
29 "! 4 Cys" 92 1 92 11 parsed_1axh 1
30 "! 5 Ile" 95 1 95 11 parsed_1axh 1
31 "! 11 Cys" 98 1 98 11 parsed_1axh 1
32 "! 13 Tyr" 101 1 101 11 parsed_1axh 1
33 "! 14 Asn" 104 1 104 11 parsed_1axh 1
34 "! 16 Asn" 107 1 107 11 parsed_1axh 1
35 "! 18 Cys" 110 1 110 11 parsed_1axh 1
36 "! 22 Cys" 113 1 113 11 parsed_1axh 1
37 "! 23 Thr" 116 1 116 11 parsed_1axh 1
38 "! 25 Lys" 119 1 119 11 parsed_1axh 1
39 "! 32 Thr" 122 1 122 11 parsed_1axh 1
40 "! 33 Val" 125 1 125 11 parsed_1axh 1
41 "! 35 Arg" 128 1 128 11 parsed_1axh 1
42 "! 36 Cys" 131 1 131 11 parsed_1axh 1
43 "! 37 Asp" 134 1 134 11 parsed_1axh 1
44 end 138 1 138 5 parsed_1axh 1
stop_
save_
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