NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
33078 |
1hp3   |
4923 | cing | recoord | 2-parsed | STAR | dihedral angle | 21 |
data_1hp3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1hp3
_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_1hp3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1hp3
_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 1hp3 "Master copy" parsed_1hp3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1hp3
_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 1hp3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 2 distance NOE simple 266 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 12 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 4 distance NOE simple 23 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 4 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 6 distance NOE simple 33 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 7 distance "hydrogen bond" simple 2 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 8 distance NOE simple 16 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 9 distance "hydrogen bond" simple 2 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 10 distance NOE simple 5 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 11 distance "hydrogen bond" simple 2 parsed_1hp3 1
1 1hp3.mr . . XPLOR/CNS 12 "dihedral angle" "Not applicable" "Not applicable" 21 parsed_1hp3 1
1 1hp3.mr . . "MR format" 13 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1hp3 1
stop_
save_
save_CNS/XPLOR_dihedral_12
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1hp3
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 12
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 1 . c . 2 . n . 2 . ca . 2 . c parsed_1hp3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1hp3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_1hp3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1hp3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_1hp3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1hp3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1hp3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1hp3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_1hp3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1hp3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1hp3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1hp3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1hp3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1hp3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1hp3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_1hp3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1hp3 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1hp3 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1hp3 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_1hp3 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 90.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1hp3 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
!set message=norm echo=on end
!restraints dihedral reset
!phi restraints: -100 +/- 80 (aN weaker than a(i-1)N)
! 2 LEU
;
1 1 6 9 parsed_1hp3 1
2 "! 3 ALA" 9 1 9 9 parsed_1hp3 1
3 "! 4 CYSS" 12 1 12 10 parsed_1hp3 1
4 "! 29 CYSS" 16 1 16 11 parsed_1hp3 1
5
;
!Phi restraints: J>9
! 12 SER
;
22 1 24 10 parsed_1hp3 1
6 "! 21 THR" 27 1 27 10 parsed_1hp3 1
7 "! 25 LYS+" 30 1 30 11 parsed_1hp3 1
8 "! 28 SER" 33 1 33 10 parsed_1hp3 1
9
;
! phi restraints: 8
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