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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