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 item_count
281743 2kqt 16612 cing 2-parsed STAR entry full 28


data_2kqt_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_2kqt 
    _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_2kqt   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_2kqt 
    _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   2kqt   "Master copy"    parsed_2kqt   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_2kqt 
    _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   2kqt.mr   .   .   "MR format"    1    comment                  "Not applicable"      "Not applicable"     0   parsed_2kqt   1   
        1   2kqt.mr   .   .    XPLOR/CNS     2   "dihedral angle"          "Not applicable"      "Not applicable"     8   parsed_2kqt   1   
        1   2kqt.mr   .   .    XPLOR/CNS     3    distance                 "general distance"     simple             20   parsed_2kqt   1   
        1   2kqt.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"      "Not applicable"     0   parsed_2kqt   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_2kqt 
    _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    TRANSPORT PROTEIN                       18-NOV-09   2KQT              
*TITLE     SOLID-STATE NMR STRUCTURE OF THE M2 TRANSMEMBRANE PEPTIDE OF          
*TITLE    2 THE INFLUENZA A VIRUS IN DMPC LIPID BILAYERS BOUND TO                
*TITLE    3 DEUTERATED AMANTADINE                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: M2 PROTEIN;                                                
*COMPND   3 CHAIN: A, B, C, D;                                                   
*COMPND   4 FRAGMENT: RESIDUES 22-46;                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SOLID-PHASE SYNTHESIS                                 
*KEYWDS    INFLUENZA, TRANSMEMBRANE, TETRAMER, AMANTADINE, REDOR                 
*EXPDTA    SOLID-STATE NMR                                                       
*NUMMDL    17                                                                    
*AUTHOR    S.D.CADY, K.SCHMIDT-ROHR, J.WANG, C.S.SOTO, W.F.DEGRADO,              
*AUTHOR   2 M.HONG                                                               
*REVDAT   1   09-FEB-10 2KQT    0                                                


;

save_


save_CNS/XPLOR_dihedral_2
    _Torsion_angle_constraint_list.Sf_category         torsion_angle_constraints 
    _Torsion_angle_constraint_list.Entry_ID            parsed_2kqt 
    _Torsion_angle_constraint_list.ID                  1 
    _Torsion_angle_constraint_list.Constraint_file_ID  1 
    _Torsion_angle_constraint_list.Block_ID            2 
    _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   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   154.0   162.0   .   a   27   .   n   a   27   .   ca   a   27   .   cb   a   27   .   cg1   parsed_2kqt   1   
        2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   160.0   168.0   .   a   28   .   n   a   28   .   ca   a   28   .   cb   a   28   .   cg1   parsed_2kqt   1   
        3   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   154.0   162.0   .   b   27   .   n   b   27   .   ca   b   27   .   cb   b   27   .   cg1   parsed_2kqt   1   
        4   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   160.0   168.0   .   b   28   .   n   b   28   .   ca   b   28   .   cb   b   28   .   cg1   parsed_2kqt   1   
        5   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   154.0   162.0   .   c   27   .   n   c   27   .   ca   c   27   .   cb   c   27   .   cg1   parsed_2kqt   1   
        6   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   160.0   168.0   .   c   28   .   n   c   28   .   ca   c   28   .   cb   c   28   .   cg1   parsed_2kqt   1   
        7   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   154.0   162.0   .   d   27   .   n   d   27   .   ca   d   27   .   cb   d   27   .   cg1   parsed_2kqt   1   
        8   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   160.0   168.0   .   d   28   .   n   d   28   .   ca   d   28   .   cb   d   28   .   cg1   parsed_2kqt   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   
;
! chi1 angle restraints
! 27
;
    1   1    2   6   parsed_2kqt   1   
        2   "! 28"     5   1    5   6   parsed_2kqt   1   
        3   "! 27"     8   1    8   6   parsed_2kqt   1   
        4   "! 28"    11   1   11   6   parsed_2kqt   1   
        5   "! 27"    14   1   14   6   parsed_2kqt   1   
        6   "! 28"    17   1   17   6   parsed_2kqt   1   
        7   "! 27"    20   1   20   6   parsed_2kqt   1   
        8   "! 28"    23   1   23   6   parsed_2kqt   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_3
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_2kqt 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "general distance" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            3 
    _Distance_constraint_list.Details            "Generated by Wattos" 

    loop_
        _Dist_constraint_tree.Constraint_ID 
        _Dist_constraint_tree.Node_ID 
        _Dist_constraint_tree.Down_node_ID 
        _Dist_constraint_tree.Right_node_ID 
        _Dist_constraint_tree.Logic_operation 
        _Dist_constraint_tree.Entry_ID 
        _Dist_constraint_tree.Distance_constraint_list_ID 

         1   1   .   .   .   parsed_2kqt   1   
         2   1   .   .   .   parsed_2kqt   1   
         3   1   .   .   .   parsed_2kqt   1   
         4   1   .   .   .   parsed_2kqt   1   
         5   1   .   .   .   parsed_2kqt   1   
         6   1   .   .   .   parsed_2kqt   1   
         7   1   .   .   .   parsed_2kqt   1   
         8   1   .   .   .   parsed_2kqt   1   
         9   1   .   .   .   parsed_2kqt   1   
        10   1   .   .   .   parsed_2kqt   1   
        11   1   .   .   .   parsed_2kqt   1   
        12   1   .   .   .   parsed_2kqt   1   
        13   1   .   .   .   parsed_2kqt   1   
        14   1   .   .   .   parsed_2kqt   1   
        15   1   .   .   .   parsed_2kqt   1   
        16   1   .   .   .   parsed_2kqt   1   
        17   1   .   .   .   parsed_2kqt   1   
        18   1   .   .   .   parsed_2kqt   1   
        19   1   .   .   .   parsed_2kqt   1   
        20   1   .   .   .   parsed_2kqt   1   
    stop_


    loop_
        _Dist_constraint.Tree_node_member_constraint_ID 
        _Dist_constraint.Tree_node_member_node_ID 
        _Dist_constraint.Constraint_tree_node_member_ID 
        _Dist_constraint.Assembly_atom_ID 
        _Dist_constraint.Entity_assembly_ID 
        _Dist_constraint.Entity_ID 
        _Dist_constraint.Comp_index_ID 
        _Dist_constraint.Seq_ID 
        _Dist_constraint.Comp_ID 
        _Dist_constraint.Atom_ID 
        _Dist_constraint.Resonance_ID 
        _Dist_constraint.Auth_asym_ID 
        _Dist_constraint.Auth_seq_ID 
        _Dist_constraint.Auth_comp_ID 
        _Dist_constraint.Auth_atom_ID 
        _Dist_constraint.Entry_ID 
        _Dist_constraint.Distance_constraint_list_ID 

         1   1   1   .   .   .   .   .   .   .   .   a   27   .   CG1   parsed_2kqt   1   
         1   1   2   .   .   .   .   .   .   .   .   a   31   .   CA    parsed_2kqt   1   
         2   1   1   .   .   .   .   .   .   .   .   a   31   .   CA    parsed_2kqt   1   
         2   1   2   .   .   .   .   .   .   .   .   a   34   .   CA    parsed_2kqt   1   
         3   1   1   .   .   .   .   .   .   .   .   a   27   .   CG1   parsed_2kqt   1   
         3   1   2   .   .   .   .   .   .   .   .   a   34   .   CA    parsed_2kqt   1   
         4   1   1   .   .   .   .   .   .   .   .   b   27   .   CG1   parsed_2kqt   1   
         4   1   2   .   .   .   .   .   .   .   .   b   31   .   CA    parsed_2kqt   1   
         5   1   1   .   .   .   .   .   .   .   .   b   31   .   CA    parsed_2kqt   1   
         5   1   2   .   .   .   .   .   .   .   .   b   34   .   CA    parsed_2kqt   1   
         6   1   1   .   .   .   .   .   .   .   .   b   27   .   CG1   parsed_2kqt   1   
         6   1   2   .   .   .   .   .   .   .   .   b   34   .   CA    parsed_2kqt   1   
         7   1   1   .   .   .   .   .   .   .   .   c   27   .   CG1   parsed_2kqt   1   
         7   1   2   .   .   .   .   .   .   .   .   c   31   .   CA    parsed_2kqt   1   
         8   1   1   .   .   .   .   .   .   .   .   c   31   .   CA    parsed_2kqt   1   
         8   1   2   .   .   .   .   .   .   .   .   c   34   .   CA    parsed_2kqt   1   
         9   1   1   .   .   .   .   .   .   .   .   c   27   .   CG1   parsed_2kqt   1   
         9   1   2   .   .   .   .   .   .   .   .   c   34   .   CA    parsed_2kqt   1   
        10   1   1   .   .   .   .   .   .   .   .   d   27   .   CG1   parsed_2kqt   1   
        10   1   2   .   .   .   .   .   .   .   .   d   31   .   CA    parsed_2kqt   1   
        11   1   1   .   .   .   .   .   .   .   .   d   31   .   CA    parsed_2kqt   1   
        11   1   2   .   .   .   .   .   .   .   .   d   34   .   CA    parsed_2kqt   1   
        12   1   1   .   .   .   .   .   .   .   .   d   27   .   CG1   parsed_2kqt   1   
        12   1   2   .   .   .   .   .   .   .   .   d   34   .   CA    parsed_2kqt   1   
        13   1   1   .   .   .   .   .   .   .   .   a   27   .   CG1   parsed_2kqt   1   
        13   1   2   .   .   .   .   .   .   .   .   c   27   .   CG1   parsed_2kqt   1   
        14   1   1   .   .   .   .   .   .   .   .   a   31   .   CA    parsed_2kqt   1   
        14   1   2   .   .   .   .   .   .   .   .   c   31   .   CA    parsed_2kqt   1   
        15   1   1   .   .   .   .   .   .   .   .   a   34   .   CA    parsed_2kqt   1   
        15   1   2   .   .   .   .   .   .   .   .   c   34   .   CA    parsed_2kqt   1   
        16   1   1   .   .   .   .   .   .   .   .   a   41   .   Hz3   parsed_2kqt   1   
        16   1   2   .   .   .   .   .   .   .   .   c   41   .   Hz3   parsed_2kqt   1   
        17   1   1   .   .   .   .   .   .   .   .   b   27   .   CG1   parsed_2kqt   1   
        17   1   2   .   .   .   .   .   .   .   .   d   27   .   CG1   parsed_2kqt   1   
        18   1   1   .   .   .   .   .   .   .   .   b   31   .   CA    parsed_2kqt   1   
        18   1   2   .   .   .   .   .   .   .   .   d   31   .   CA    parsed_2kqt   1   
        19   1   1   .   .   .   .   .   .   .   .   b   34   .   CA    parsed_2kqt   1   
        19   1   2   .   .   .   .   .   .   .   .   d   34   .   CA    parsed_2kqt   1   
        20   1   1   .   .   .   .   .   .   .   .   b   41   .   Hz3   parsed_2kqt   1   
        20   1   2   .   .   .   .   .   .   .   .   d   41   .   Hz3   parsed_2kqt   1   
    stop_


    loop_
        _Dist_constraint_value.Constraint_ID 
        _Dist_constraint_value.Tree_node_ID 
        _Dist_constraint_value.Source_experiment_ID 
        _Dist_constraint_value.Spectral_peak_ID 
        _Dist_constraint_value.Intensity_val 
        _Dist_constraint_value.Intensity_lower_val_err 
        _Dist_constraint_value.Intensity_upper_val_err 
        _Dist_constraint_value.Distance_val 
        _Dist_constraint_value.Distance_lower_bound_val 
        _Dist_constraint_value.Distance_upper_bound_val 
        _Dist_constraint_value.Entry_ID 
        _Dist_constraint_value.Distance_constraint_list_ID 

         1   1   .   .   .   .   .    5.3    5.0    5.8   parsed_2kqt   1   
         2   1   .   .   .   .   .    4.9    4.4    5.4   parsed_2kqt   1   
         3   1   .   .   .   .   .   10.2    9.2   11.2   parsed_2kqt   1   
         4   1   .   .   .   .   .    5.3    5.0    5.8   parsed_2kqt   1   
         5   1   .   .   .   .   .    4.9    4.4    5.4   parsed_2kqt   1   
         6   1   .   .   .   .   .   10.2    9.2   11.2   parsed_2kqt   1   
         7   1   .   .   .   .   .    5.3    5.0    5.8   parsed_2kqt   1   
         8   1   .   .   .   .   .    4.9    4.4    5.4   parsed_2kqt   1   
         9   1   .   .   .   .   .   10.2    9.2   11.2   parsed_2kqt   1   
        10   1   .   .   .   .   .    5.3    5.0    5.8   parsed_2kqt   1   
        11   1   .   .   .   .   .    4.9    4.4    5.4   parsed_2kqt   1   
        12   1   .   .   .   .   .   10.2    9.2   11.2   parsed_2kqt   1   
        13   1   .   .   .   .   .    7.6    7.1    8.1   parsed_2kqt   1   
        14   1   .   .   .   .   .   11.8   11.3   12.6   parsed_2kqt   1   
        15   1   .   .   .   .   .    9.8    9.3   10.3   parsed_2kqt   1   
        16   1   .   .   .   .   .   16.5   15.7   17.3   parsed_2kqt   1   
        17   1   .   .   .   .   .    7.6    7.1    8.1   parsed_2kqt   1   
        18   1   .   .   .   .   .   11.8   11.3   12.6   parsed_2kqt   1   
        19   1   .   .   .   .   .    9.8    9.3   10.3   parsed_2kqt   1   
        20   1   .   .   .   .   .   16.5   15.7   17.3   parsed_2kqt   1   
    stop_


    loop_
        _Dist_constraint_comment_org.ID 
        _Dist_constraint_comment_org.Comment_text 
        _Dist_constraint_comment_org.Comment_begin_line 
        _Dist_constraint_comment_org.Comment_begin_column 
        _Dist_constraint_comment_org.Comment_end_line 
        _Dist_constraint_comment_org.Comment_end_column 
        _Dist_constraint_comment_org.Entry_ID 
        _Dist_constraint_comment_org.Distance_constraint_list_ID 

        1   
;
! The intra-subunit distances below are the vertical distances
! along the Z-axis, which is the channel axis, and not actual
! inter-atomic distances.
;
   1   1   3   29   parsed_2kqt   1   
    stop_

save_





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