NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
32687 |
1gjx   |
5067 | cing | 2-parsed | STAR | entry | full | 11 |
data_1gjx_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1gjx
_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_1gjx 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1gjx
_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 1gjx "Master copy" parsed_1gjx
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1gjx
_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 1gjx.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1gjx 1
1 1gjx.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1gjx 1
1 1gjx.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 11 parsed_1gjx 1
1 1gjx.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1gjx 1
1 1gjx.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1gjx 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1gjx
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER OXIDOREDUCTASE 03-AUG-01 1GJX
*TITLE SOLUTION STRUCTURE OF THE LIPOYL DOMAIN OF THE CHIMERIC
*TITLE 2 DIHYDROLIPOYL DEHYDROGENASE P64K FROM NEISSERIA
*TITLE 3 MENINGITIDIS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PYRUVATE DEHYDROGENASE;
*COMPND 3 SYNONYM: LIPOAMIDE DEHYDROGENASE, E3 COMPONENT;
*COMPND 4 CHAIN: A;
*COMPND 5 FRAGMENT: LIPOYL DOMAIN RESIDUES 2-82;
*COMPND 6 EC: 1.8.1.4;
*COMPND 7 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS;
*SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 4 EXPRESSION_SYSTEM_STRAIN: XL1-BLUE;
*SOURCE 5 EXPRESSION_SYSTEM_PLASMID: PM-143
*KEYWDS LIPOYL DOMAIN, DIHYDROLIPOYL DEHYDROGENASE, MULTIENZYME
*KEYWDS 2 COMPLEX, NEISSERIA MENINGITIDIS, POST-TRANSLATIONAL
*KEYWDS 3 MODIFICATION
*EXPDTA NMR, 18 STRUCTURES
*AUTHOR K.TOZAWA,R.W.BROADHURST,A.R.C.RAINE,C.FULLER,A.ALVAREZ,
*AUTHOR 2 G.GUILLEN,G.PADRON,R.N.PERHAM
;
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1gjx
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 2
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
! Kaeko Tozawa 7th July 1997
! NB that for XPLOR HB1 in noe.tbl must correspond to b2 in chi1 definition
! and HB2 in noe.tbl must correspond to b3 in chi1 definition
! chi angles (rotamer types) for residues with 2 HBs
! chi1 = 60 degrees g2g3
;
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1gjx
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 13 . N . 13 . CA . 13 . CB . 13 . CG parsed_1gjx 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG parsed_1gjx 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 32 . N . 32 . CA . 32 . CB . 32 . CG parsed_1gjx 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 33 . N . 33 . CA . 33 . CB . 33 . CG parsed_1gjx 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 64 . N . 64 . CA . 64 . CB . 64 . CG parsed_1gjx 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 67 . N . 67 . CA . 67 . CB . 67 . CG parsed_1gjx 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 57 . N . 57 . CA . 57 . CB . 57 . CG parsed_1gjx 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 59 . N . 59 . CA . 59 . CB . 59 . CG parsed_1gjx 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG1 parsed_1gjx 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 54 . N . 54 . CA . 54 . CB . 54 . CG1 parsed_1gjx 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 55 . N . 55 . CA . 55 . CB . 55 . CG1 parsed_1gjx 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
;
assign ( resid 27 and name N ) ( resid 27 and name CA )
( resid 27 and name CB ) ( resid 27 and name CG ) 1 60.0 30.0 2
;
7 1 8 73 parsed_1gjx 1
2
;
Valines
assign ( resid 11 and name N ) ( resid 11 and name CA )
( resid 11 and name CB ) ( resid 11 and name HB ) 1 60.0 30.0 2
assign ( resid 16 and name N ) ( resid 16 and name CA )
( resid 16 and name CB ) ( resid 16 and name HB ) 1 60.0 30.0 2
assign ( resid 39 and name N ) ( resid 39 and name CA )
( resid 39 and name CB ) ( resid 39 and name HB ) 1 60.0 30.0 2
assign ( resid 63 and name N ) ( resid 63 and name CA )
( resid 63 and name CB ) ( resid 63 and name HB ) 1 60.0 30.0 2
assign ( resid 68 and name N ) ( resid 68 and name CA )
( resid 68 and name CB ) ( resid 68 and name HB ) 1 60.0 30.0 2
Isoleucines
assign ( resid 6 and name N ) ( resid 6 and name CA )
( resid 6 and name CB ) ( resid 6 and name HB ) 1 60.0 30.0 2
assign ( resid 10 and name N ) ( resid 10 and name CA )
( resid 10 and name CB ) ( resid 10 and name HB ) 1 60.0 30.0 2
assign ( resid 45 and name N ) ( resid 45 and name CA )
( resid 45 and name CB ) ( resid 45 and name HB ) 1 60.0 30.0 2
assign ( resid 55 and name N ) ( resid 55 and name CA )
( resid 55 and name CB ) ( resid 55 and name HB ) 1 60.0 30.0 2
assign ( resid 66 and name N ) ( resid 66 and name CA )
( resid 66 and name CB ) ( resid 66 and name HB ) 1 60.0 30.0 2
Threonines
assign ( resid 18 and name N ) ( resid 18 and name CA )
( resid 18 and name CB ) ( resid 18 and name HB ) 1 60.0 30.0 2
assign ( resid 42 and name N ) ( resid 42 and name CA )
( resid 42 and name CB ) ( resid 42 and name HB ) 1 60.0 30.0 2
assign ( resid 62 and name N ) ( resid 62 and name CA )
( resid 62 and name CB ) ( resid 62 and name HB ) 1 60.0 30.0 2
Total g2g3 : 7
chi1 = 180 degrees g2t3
assign ( resid 21 and name N ) ( resid 21 and name CA )
( resid 21 and name CB ) ( resid 21 and name CG ) 1 180.0 30.0 2
assign ( resid 35 and name N ) ( resid 35 and name CA )
( resid 35 and name CB ) ( resid 35 and name CG ) 1 180.0 30.0 2
assign ( resid 59 and name N ) ( resid 59 and name CA )
( resid 59 and name CB ) ( resid 59 and name CG ) 1 180.0 30.0 2
assign ( resid 76 and name N ) ( resid 76 and name CA )
( resid 76 and name CB ) ( resid 76 and name CG ) 1 180.0 30.0 2
assign ( resid 54 and name N ) ( resid 54 and name CA )
( resid 54 and name CB ) ( resid 54 and name CG ) 1 180.0 30.0 2
assign ( resid 75 and name N ) ( resid 75 and name CA )
( resid 75 and name CB ) ( resid 75 and name CG ) 1 180.0 30.0 2
assign ( resid 19 and name N ) ( resid 19 and name CA )
( resid 19 and name CB ) ( resid 19 and name CG ) 1 180.0 30.0 2
assign ( resid 38 and name N ) ( resid 38 and name CA )
( resid 38 and name CB ) ( resid 38 and name CG ) 1 180.0 30.0 2
assign ( resid 80 and name N ) ( resid 80 and name CA )
( resid 80 and name CB ) ( resid 80 and name CG ) 1 180.0 30.0 2
Total g2g3 :
chi1 = -60 degrees t2g3
assign ( resid 6 and name N ) ( resid 6 and name CA )
( resid 6 and name CB ) ( resid 6 and name CG ) 1 -60.0 30.0 2
;
22 1 107 72 parsed_1gjx 1
3
;
assign ( resid 65 and name N ) ( resid 65 and name CA )
( resid 65 and name CB ) ( resid 65 and name CG ) 1 -60.0 30.0 2
Valines
;
115 1 119 10 parsed_1gjx 1
4
;
Total t2g3 : 4
t2g3 or g2g3 :
Valines
assign ( resid 46 and name N ) ( resid 46 and name CA )
( resid 46 and name CB ) ( resid 46 and name HB ) 1 0.0 90.0 2
assign ( resid 81 and name N ) ( resid 81 and name CA )
( resid 81 and name CB ) ( resid 81 and name HB ) 1 0.0 90.0 2
Isoleucines
assign ( resid 83 and name N ) ( resid 83 and name CA )
( resid 83 and name CB ) ( resid 83 and name HB ) 1 0.0 90.0 2
;
131 1 148 73 parsed_1gjx 1
stop_
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1gjx
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 4
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
! Total:
!! Total number of chi1 restraints: 7
;
save_
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