NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage program type subtype
30254 1c5a 421 cing 2-parsed STAR entry full 

data_1c5a_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1c5a 
    _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_1c5a   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1c5a 
    _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   1c5a   "Master copy"    parsed_1c5a   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1c5a 
    _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   1c5a.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1c5a   1   
        1   1c5a.mr   .   .    unknown       2    distance                  NOE                 simple             0   parsed_1c5a   1   
        1   1c5a.mr   .   .    unknown       3    distance                 "hydrogen bond"      simple             0   parsed_1c5a   1   
        1   1c5a.mr   .   .    unknown       4   "dihedral angle"          "Not applicable"    "Not applicable"    0   parsed_1c5a   1   
        1   1c5a.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1c5a   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_1c5a 
    _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   R1C5AMR   12-JUN-90
*COMPND   DES-ARG==74==-COMPLEMENT C5A
*SOURCE   PIG (SUS $SCROFA $DOMESTICA)
*EXPDTA   NMR
*AUTHOR   M.P.WILLIAMSON,V.S.MADISON
*COORDS   1C5A
*REMARK                                                                         
*REMARK    HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES                
*REMARK    CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB                 
*REMARK    COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL.             
*REMARK    BIOL. 52, 1 (1970)).  THE PROTEIN DATA BANK HAS FOLLOWED             
*REMARK    RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING                   
*REMARK    MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED            
*REMARK    TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER              
*REMARK    DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM              
*REMARK    NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS             
*REMARK    DENOTED AS 1HB).  
*REMARK
*REMARK    THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN
*REMARK    RENAMED TO FOLLOW THE RULES GIVEN ABOVE.
*REMARK                    ATOM SERIAL             OLD    NEW
*REMARK                    NUMBER IN               ATOM   ATOM
*REMARK                    ORIGINAL                NAME   NAME
*REMARK                    DATA                                                 
*REMARK    
CONSTRAINTS ARE GIVEN IN A FORMAT SUITABLE FOR CHARMM. FOR DISTANCE 
CONSTRAINTS, THEY ARE GIVEN AS ATOM 1, ATOM 2, TARGET DISTANCE, LOWER
BOUND ERROR, UPPER BOUND ERROR. FOR LEU 18, THE TWO DELTA METHYLS ARE
DISTINGUISHED AS U AND D (UPFIELD AND DOWNFIELD) AND CHARMM SELECTED THE
STEREOSPECIFIC ASSIGNMENT THAT BEST FITTED THE DATA. FOR VAL 48, THE TWO 
GAMMA METHYLS WERE STEREOSPECIFICALLY ASSIGNED BY INSPECTION AND GIVEN AS
STEREOSPECIFIC ASSIGNMENTS IN THE CONSTRAINTS LIST. NON-UNIQUE ATOMS ARE
GIVEN AS HB*, HD* ETC. IF THEY ARE PART OF A DIASTEREOTOPIC PAIR (INCLUDING
PHE AND TYR AROMATICS), AND HB%, HG2%, ETC. IF THEY ARE METHYL PROTONS.
!
;

save_

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