NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
538902 |
2ley   |
17733 | cing | 2-parsed | STAR | dihedral angle | 31 |
data_2ley_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2ley
_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_2ley 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2ley
_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 2ley "Master copy" parsed_2ley
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2ley
_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 2ley.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2ley 1
1 2ley.mr . . XPLOR/CNS 2 distance NOE simple 142 parsed_2ley 1
1 2ley.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 31 parsed_2ley 1
1 2ley.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2ley 1
1 2ley.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2ley 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2ley
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2ley 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2ley 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2ley 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2ley 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2ley 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2ley 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2ley 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2ley 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2ley 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2ley 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2ley 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2ley 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2ley 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2ley 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2ley 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2ley 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 90.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2ley 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2ley 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2ley 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2ley 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2ley 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2ley 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2ley 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . N . 4 . CA . 4 . CB . 4 . SG parsed_2ley 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 5 . N . 5 . CA . 5 . CB . 5 . CG parsed_2ley 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_2ley 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . N . 11 . CA . 11 . CB . 11 . SG parsed_2ley 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_2ley 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 27 . N . 27 . CA . 27 . CB . 27 . CG parsed_2ley 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . N . 28 . CA . 28 . CB . 28 . SG parsed_2ley 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . N . 29 . CA . 29 . CB . 29 . SG parsed_2ley 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
;
phi angles
! LEU 2
assign (resid 1 and name C ) (resid 2 and name N )
(resid 2 and name CA) (resid 2 and name C ) 1 -100.0 80.0 2
! LEU 3
;
1 1 6 12 parsed_2ley 1
2 "! CYS 4" 9 2 9 13 parsed_2ley 1
3 "! TYR 5" 12 2 12 12 parsed_2ley 1
4 "! CYS 6" 15 2 15 15 parsed_2ley 1
5
;
! ARG 7
assign (resid 6 and name C ) (resid 7 and name N )
(resid 7 and name CA) (resid 7 and name C ) 1 -120.0 30.0 2
! LYS 8
;
18 2 21 15 parsed_2ley 1
6 "! HIS 10" 24 2 24 15 parsed_2ley 1
7 "! CYS 11" 27 2 27 15 parsed_2ley 1
8 "! LYS 12" 30 2 30 15 parsed_2ley 1
9 "! ARG 13" 33 2 33 15 parsed_2ley 1
10 "! GLU 15" 36 2 36 13 parsed_2ley 1
11 "! ARG 16" 39 2 39 14 parsed_2ley 1
12 "! VAL 17" 42 2 42 14 parsed_2ley 1
13 "! ARG 18" 45 2 45 14 parsed_2ley 1
14 "! 20 THR" 48 2 48 14 parsed_2ley 1
15 "! CYS 21" 51 2 51 14 parsed_2ley 1
16 "! ILE 23" 54 2 54 14 parsed_2ley 1
17 "! ARG 24" 57 2 57 14 parsed_2ley 1
18 "! PHE 25" 60 2 60 14 parsed_2ley 1
19 "! LEU 26" 63 2 63 16 parsed_2ley 1
20 "! TYR 27" 66 2 66 16 parsed_2ley 1
21 "! CYS 28" 69 2 69 16 parsed_2ley 1
22 "! CYS 29" 72 2 72 16 parsed_2ley 1
23 "! ARG 31" 75 2 75 16 parsed_2ley 1
24
;
chi Angles
! Cys 4
;
79 1 81 15 parsed_2ley 1
25 "! Tyr 5" 84 2 84 14 parsed_2ley 1
26
;
! Cys 6
assign (resid 6 and name N ) (resid 6 and name CA)
(resid 6 and name CB) (resid 6 and name SG) 1 -180.0 30.0 2
! His 10
;
87 3 90 17 parsed_2ley 1
27 "! Cys 11" 93 3 93 17 parsed_2ley 1
28
;
! Arg 13
assign (resid 13 and name N ) (resid 13 and name CA)
(resid 13 and name CB) (resid 13 and name CG) 1 60.0 30.0 2
! Asp 15
assign (resid 15 and name N ) (resid 15 and name CA)
(resid 15 and name CB) (resid 15 and name CG) 1 -180.0 30.0 2
! Arg 18
assign (resid 18 and name N ) (resid 18 and name CA)
(resid 18 and name CB) (resid 18 and name CG) 1 -60.0 30.0 2
! Cys 21
assign (resid 21 and name N ) (resid 21 and name CA)
(resid 21 and name CB) (resid 21 and name SG) 1 60.0 30.0 2
! Tyr 25
;
96 2 108 15 parsed_2ley 1
29
;
! Leu 26
assign (resid 26 and name N ) (resid 26 and name CA)
(resid 26 and name CB) (resid 26 and name CG) 1 -60.0 30.0 2
! Tyr 27
;
111 2 114 17 parsed_2ley 1
30 "! Cys 28" 117 2 117 16 parsed_2ley 1
31 "! Cys 29" 120 2 120 16 parsed_2ley 1
stop_
save_
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