NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
639069 | 6mk8 | 30524 | cing | 2-parsed | STAR | entry | full | 105 |
data_6mk8_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_6mk8 _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_6mk8 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_6mk8 _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 6mk8 "Master copy" parsed_6mk8 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_6mk8 _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 6mk8.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6mk8 1 1 6mk8.mr . . XPLOR/CNS 2 distance NOE simple 83 parsed_6mk8 1 1 6mk8.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_6mk8 1 1 6mk8.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6mk8 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_6mk8 _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 ANTIMICROBIAL PROTEIN 25-SEP-18 6MK8 *TITLE NMR STRUCTURE OF DATABASE DESIGNED AND IMPROVED ANTI-STAPHYLOCOCCAL *TITLE 2 PEPTIDE DFT503 BOUND TO MICELLES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ANTI-STAPHYLOCOCCAL PEPTIDE DFT503; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS ANTIMICROBIAL PEPTIDES, AMPHIPATHIC HELIX, LEUCINE-RICH PEPTIDES, *KEYWDS 2 DATABASE DESIGNED PEPTIDES, ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 5 *AUTHOR G.WANG *REVDAT 1 19-JUN-19 6MK8 0 ; save_ save_CNS/XPLOR_distance_constraints_2 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_6mk8 _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 2 _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_6mk8 1 2 1 . . . parsed_6mk8 1 3 1 . . . parsed_6mk8 1 4 1 . . . parsed_6mk8 1 5 1 . . . parsed_6mk8 1 6 1 . . . parsed_6mk8 1 7 1 . . . parsed_6mk8 1 8 1 . . . parsed_6mk8 1 9 1 . . . parsed_6mk8 1 10 1 . . . parsed_6mk8 1 11 1 . . . parsed_6mk8 1 12 1 . . . parsed_6mk8 1 13 1 . . . parsed_6mk8 1 14 1 . . . parsed_6mk8 1 15 1 . . . parsed_6mk8 1 16 1 . . . parsed_6mk8 1 17 1 . . . parsed_6mk8 1 18 1 . . . parsed_6mk8 1 19 1 . . . parsed_6mk8 1 20 1 . . . parsed_6mk8 1 21 1 . . . parsed_6mk8 1 22 1 . . . parsed_6mk8 1 23 1 . . . parsed_6mk8 1 24 1 . . . parsed_6mk8 1 25 1 . . . parsed_6mk8 1 26 1 . . . parsed_6mk8 1 27 1 . . . parsed_6mk8 1 28 1 . . . parsed_6mk8 1 29 1 . . . parsed_6mk8 1 30 1 . . . parsed_6mk8 1 31 1 . . . parsed_6mk8 1 32 1 . . . parsed_6mk8 1 33 1 . . . parsed_6mk8 1 34 1 . . . parsed_6mk8 1 35 1 . . . parsed_6mk8 1 36 1 . . . parsed_6mk8 1 37 1 . . . parsed_6mk8 1 38 1 . . . parsed_6mk8 1 39 1 . . . parsed_6mk8 1 40 1 . . . parsed_6mk8 1 41 1 . . . parsed_6mk8 1 42 1 . . . parsed_6mk8 1 43 1 . . . parsed_6mk8 1 44 1 . . . parsed_6mk8 1 45 1 . . . parsed_6mk8 1 46 1 . . . parsed_6mk8 1 47 1 . . . parsed_6mk8 1 48 1 . . . parsed_6mk8 1 49 1 . . . parsed_6mk8 1 50 1 . . . parsed_6mk8 1 51 1 . . . parsed_6mk8 1 52 1 . . . parsed_6mk8 1 53 1 . . . parsed_6mk8 1 54 1 . . . parsed_6mk8 1 55 1 . . . parsed_6mk8 1 56 1 . . . parsed_6mk8 1 57 1 . . . parsed_6mk8 1 58 1 . . . parsed_6mk8 1 59 1 . . . parsed_6mk8 1 60 1 . . . parsed_6mk8 1 61 1 . . . parsed_6mk8 1 62 1 . . . parsed_6mk8 1 63 1 . . . parsed_6mk8 1 64 1 . . . parsed_6mk8 1 65 1 . . . parsed_6mk8 1 66 1 . . . parsed_6mk8 1 67 1 . . . parsed_6mk8 1 68 1 . . . parsed_6mk8 1 69 1 . . . parsed_6mk8 1 70 1 . . . parsed_6mk8 1 71 1 . . . parsed_6mk8 1 72 1 . . . parsed_6mk8 1 73 1 . . . parsed_6mk8 1 74 1 . . . parsed_6mk8 1 75 1 . . . parsed_6mk8 1 76 1 . . . parsed_6mk8 1 77 1 . . . parsed_6mk8 1 78 1 . . . parsed_6mk8 1 79 1 . . . parsed_6mk8 1 80 1 . . . parsed_6mk8 1 81 1 . . . parsed_6mk8 1 82 1 . . . parsed_6mk8 1 83 1 . . . parsed_6mk8 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 . . . . . . . . . 1 . HA2 parsed_6mk8 1 1 1 2 . . . . . . . . . 2 . HN parsed_6mk8 1 2 1 1 . . . . . . . . . 1 . HA1 parsed_6mk8 1 2 1 2 . . . . . . . . . 2 . HN parsed_6mk8 1 3 1 1 . . . . . . . . . 2 . HN parsed_6mk8 1 3 1 2 . . . . . . . . . 2 . HD2# parsed_6mk8 1 4 1 1 . . . . . . . . . 2 . HN parsed_6mk8 1 4 1 2 . . . . . . . . . 2 . HD1# parsed_6mk8 1 5 1 1 . . . . . . . . . 2 . HN parsed_6mk8 1 5 1 2 . . . . . . . . . 2 . HG parsed_6mk8 1 6 1 1 . . . . . . . . . 2 . HN parsed_6mk8 1 6 1 2 . . . . . . . . . 2 . HB# parsed_6mk8 1 7 1 1 . . . . . . . . . 2 . HD2# parsed_6mk8 1 7 1 2 . . . . . . . . . 3 . HN parsed_6mk8 1 8 1 1 . . . . . . . . . 2 . HG parsed_6mk8 1 8 1 2 . . . . . . . . . 3 . HN parsed_6mk8 1 9 1 1 . . . . . . . . . 2 . HB# parsed_6mk8 1 9 1 2 . . . . . . . . . 3 . HN parsed_6mk8 1 10 1 1 . . . . . . . . . 2 . HN parsed_6mk8 1 10 1 2 . . . . . . . . . 3 . HN parsed_6mk8 1 11 1 1 . . . . . . . . . 2 . HA parsed_6mk8 1 11 1 2 . . . . . . . . . 3 . HN parsed_6mk8 1 12 1 1 . . . . . . . . . 2 . HA parsed_6mk8 1 12 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 13 1 1 . . . . . . . . . 3 . HN parsed_6mk8 1 13 1 2 . . . . . . . . . 3 . HB# parsed_6mk8 1 14 1 1 . . . . . . . . . 3 . HB# parsed_6mk8 1 14 1 2 . . . . . . . . . 4 . HN parsed_6mk8 1 15 1 1 . . . . . . . . . 3 . HN parsed_6mk8 1 15 1 2 . . . . . . . . . 4 . HN parsed_6mk8 1 16 1 1 . . . . . . . . . 3 . HA parsed_6mk8 1 16 1 2 . . . . . . . . . 4 . HN parsed_6mk8 1 17 1 1 . . . . . . . . . 3 . HN parsed_6mk8 1 17 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 18 1 1 . . . . . . . . . 3 . HA parsed_6mk8 1 18 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 19 1 1 . . . . . . . . . 4 . HN parsed_6mk8 1 19 1 2 . . . . . . . . . 4 . HB1 parsed_6mk8 1 20 1 1 . . . . . . . . . 4 . HN parsed_6mk8 1 20 1 2 . . . . . . . . . 4 . HB2 parsed_6mk8 1 21 1 1 . . . . . . . . . 4 . HA parsed_6mk8 1 21 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 22 1 1 . . . . . . . . . 4 . HN parsed_6mk8 1 22 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 23 1 1 . . . . . . . . . 4 . HB2 parsed_6mk8 1 23 1 2 . . . . . . . . . 5 . HN parsed_6mk8 1 24 1 1 . . . . . . . . . 4 . HA parsed_6mk8 1 24 1 2 . . . . . . . . . 6 . HN parsed_6mk8 1 25 1 1 . . . . . . . . . 4 . HN parsed_6mk8 1 25 1 2 . . . . . . . . . 6 . HN parsed_6mk8 1 26 1 1 . . . . . . . . . 5 . HN parsed_6mk8 1 26 1 2 . . . . . . . . . 5 . HB1 parsed_6mk8 1 27 1 1 . . . . . . . . . 5 . HB2 parsed_6mk8 1 27 1 2 . . . . . . . . . 6 . HN parsed_6mk8 1 28 1 1 . . . . . . . . . 5 . HB1 parsed_6mk8 1 28 1 2 . . . . . . . . . 6 . HN parsed_6mk8 1 29 1 1 . . . . . . . . . 5 . HN parsed_6mk8 1 29 1 2 . . . . . . . . . 6 . HN parsed_6mk8 1 30 1 1 . . . . . . . . . 5 . HA parsed_6mk8 1 30 1 2 . . . . . . . . . 8 . HN parsed_6mk8 1 31 1 1 . . . . . . . . . 6 . HN parsed_6mk8 1 31 1 2 . . . . . . . . . 6 . HB# parsed_6mk8 1 32 1 1 . . . . . . . . . 6 . HA parsed_6mk8 1 32 1 2 . . . . . . . . . 9 . HN parsed_6mk8 1 33 1 1 . . . . . . . . . 7 . HN parsed_6mk8 1 33 1 2 . . . . . . . . . 8 . HN parsed_6mk8 1 34 1 1 . . . . . . . . . 7 . HA parsed_6mk8 1 34 1 2 . . . . . . . . . 10 . HN parsed_6mk8 1 35 1 1 . . . . . . . . . 8 . HN parsed_6mk8 1 35 1 2 . . . . . . . . . 8 . HG parsed_6mk8 1 36 1 1 . . . . . . . . . 8 . HN parsed_6mk8 1 36 1 2 . . . . . . . . . 8 . HB# parsed_6mk8 1 37 1 1 . . . . . . . . . 8 . HN parsed_6mk8 1 37 1 2 . . . . . . . . . 9 . HN parsed_6mk8 1 38 1 1 . . . . . . . . . 8 . HA parsed_6mk8 1 38 1 2 . . . . . . . . . 9 . HN parsed_6mk8 1 39 1 1 . . . . . . . . . 8 . HG parsed_6mk8 1 39 1 2 . . . . . . . . . 9 . HN parsed_6mk8 1 40 1 1 . . . . . . . . . 8 . HB# parsed_6mk8 1 40 1 2 . . . . . . . . . 9 . HN parsed_6mk8 1 41 1 1 . . . . . . . . . 8 . HA parsed_6mk8 1 41 1 2 . . . . . . . . . 11 . HN parsed_6mk8 1 42 1 1 . . . . . . . . . 9 . HA# parsed_6mk8 1 42 1 2 . . . . . . . . . 10 . HN parsed_6mk8 1 43 1 1 . . . . . . . . . 9 . HN parsed_6mk8 1 43 1 2 . . . . . . . . . 10 . HN parsed_6mk8 1 44 1 1 . . . . . . . . . 9 . HN parsed_6mk8 1 44 1 2 . . . . . . . . . 11 . HN parsed_6mk8 1 45 1 1 . . . . . . . . . 9 . HA# parsed_6mk8 1 45 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 46 1 1 . . . . . . . . . 9 . HA# parsed_6mk8 1 46 1 2 . . . . . . . . . 12 . HB# parsed_6mk8 1 47 1 1 . . . . . . . . . 9 . HA# parsed_6mk8 1 47 1 2 . . . . . . . . . 12 . HG parsed_6mk8 1 48 1 1 . . . . . . . . . 9 . HN parsed_6mk8 1 48 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 49 1 1 . . . . . . . . . 9 . HA# parsed_6mk8 1 49 1 2 . . . . . . . . . 12 . HD* parsed_6mk8 1 50 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 50 1 2 . . . . . . . . . 10 . HG parsed_6mk8 1 51 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 51 1 2 . . . . . . . . . 10 . HG* parsed_6mk8 1 52 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 52 1 2 . . . . . . . . . 10 . HB# parsed_6mk8 1 53 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 53 1 2 . . . . . . . . . 11 . HB# parsed_6mk8 1 54 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 54 1 2 . . . . . . . . . 11 . HN parsed_6mk8 1 55 1 1 . . . . . . . . . 10 . HG parsed_6mk8 1 55 1 2 . . . . . . . . . 11 . HN parsed_6mk8 1 56 1 1 . . . . . . . . . 10 . HB# parsed_6mk8 1 56 1 2 . . . . . . . . . 11 . HN parsed_6mk8 1 57 1 1 . . . . . . . . . 10 . HN parsed_6mk8 1 57 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 58 1 1 . . . . . . . . . 10 . HA parsed_6mk8 1 58 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 59 1 1 . . . . . . . . . 10 . HA parsed_6mk8 1 59 1 2 . . . . . . . . . 13 . H2 parsed_6mk8 1 60 1 1 . . . . . . . . . 10 . HA parsed_6mk8 1 60 1 2 . . . . . . . . . 13 . H1 parsed_6mk8 1 61 1 1 . . . . . . . . . 11 . HZ# parsed_6mk8 1 61 1 2 . . . . . . . . . 11 . HG1 parsed_6mk8 1 62 1 1 . . . . . . . . . 11 . HZ# parsed_6mk8 1 62 1 2 . . . . . . . . . 11 . HD# parsed_6mk8 1 63 1 1 . . . . . . . . . 11 . HN parsed_6mk8 1 63 1 2 . . . . . . . . . 11 . HG2 parsed_6mk8 1 64 1 1 . . . . . . . . . 11 . HN parsed_6mk8 1 64 1 2 . . . . . . . . . 11 . HD# parsed_6mk8 1 65 1 1 . . . . . . . . . 11 . HN parsed_6mk8 1 65 1 2 . . . . . . . . . 11 . HB# parsed_6mk8 1 66 1 1 . . . . . . . . . 11 . HB# parsed_6mk8 1 66 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 67 1 1 . . . . . . . . . 11 . HN parsed_6mk8 1 67 1 2 . . . . . . . . . 12 . HN parsed_6mk8 1 68 1 1 . . . . . . . . . 12 . HN parsed_6mk8 1 68 1 2 . . . . . . . . . 12 . HG parsed_6mk8 1 69 1 1 . . . . . . . . . 12 . HN parsed_6mk8 1 69 1 2 . . . . . . . . . 12 . HD* parsed_6mk8 1 70 1 1 . . . . . . . . . 12 . HN parsed_6mk8 1 70 1 2 . . . . . . . . . 12 . HB# parsed_6mk8 1 71 1 1 . . . . . . . . . 13 . H2 parsed_6mk8 1 71 1 2 . . . . . . . . . 13 . HG parsed_6mk8 1 72 1 1 . . . . . . . . . 13 . H2 parsed_6mk8 1 72 1 2 . . . . . . . . . 13 . HA parsed_6mk8 1 73 1 1 . . . . . . . . . 13 . H2 parsed_6mk8 1 73 1 2 . . . . . . . . . 13 . HB# parsed_6mk8 1 74 1 1 . . . . . . . . . 13 . HN parsed_6mk8 1 74 1 2 . . . . . . . . . 13 . H2 parsed_6mk8 1 75 1 1 . . . . . . . . . 13 . H1 parsed_6mk8 1 75 1 2 . . . . . . . . . 13 . HG parsed_6mk8 1 76 1 1 . . . . . . . . . 13 . H1 parsed_6mk8 1 76 1 2 . . . . . . . . . 13 . HA parsed_6mk8 1 77 1 1 . . . . . . . . . 13 . H2 parsed_6mk8 1 77 1 2 . . . . . . . . . 13 . HD* parsed_6mk8 1 78 1 1 . . . . . . . . . 13 . H1 parsed_6mk8 1 78 1 2 . . . . . . . . . 13 . HB# parsed_6mk8 1 79 1 1 . . . . . . . . . 13 . HN parsed_6mk8 1 79 1 2 . . . . . . . . . 13 . H1 parsed_6mk8 1 80 1 1 . . . . . . . . . 13 . H1 parsed_6mk8 1 80 1 2 . . . . . . . . . 13 . HD* parsed_6mk8 1 81 1 1 . . . . . . . . . 13 . HN parsed_6mk8 1 81 1 2 . . . . . . . . . 13 . HG parsed_6mk8 1 82 1 1 . . . . . . . . . 13 . HN parsed_6mk8 1 82 1 2 . . . . . . . . . 13 . HD* parsed_6mk8 1 83 1 1 . . . . . . . . . 13 . HN parsed_6mk8 1 83 1 2 . . . . . . . . . 13 . HB# parsed_6mk8 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 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 2 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 3 1 . . . . . 3.0 1.8 4.5 parsed_6mk8 1 4 1 . . . . . 3.0 1.8 4.5 parsed_6mk8 1 5 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 6 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 7 1 . . . . . 3.0 1.8 4.5 parsed_6mk8 1 8 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 9 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 10 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 11 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 12 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 13 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 14 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 15 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 16 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 17 1 . . . . . 4.0 1.8 6.0 parsed_6mk8 1 18 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 19 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 20 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 21 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 22 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 23 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 24 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 25 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 26 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 27 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 28 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 29 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 30 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 31 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 32 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 33 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 34 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 35 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 36 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 37 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 38 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 39 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 40 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 41 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 42 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 43 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 44 1 . . . . . 4.0 1.8 6.0 parsed_6mk8 1 45 1 . . . . . 4.0 1.8 6.5 parsed_6mk8 1 46 1 . . . . . 3.0 1.8 5.3 parsed_6mk8 1 47 1 . . . . . 4.0 1.8 6.5 parsed_6mk8 1 48 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 49 1 . . . . . 3.0 1.8 5.8 parsed_6mk8 1 50 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 51 1 . . . . . 3.0 1.8 5.5 parsed_6mk8 1 52 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 53 1 . . . . . 4.0 1.8 7.5 parsed_6mk8 1 54 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 55 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 56 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 57 1 . . . . . 4.0 1.8 6.0 parsed_6mk8 1 58 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 59 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 60 1 . . . . . 3.0 1.8 3.3 parsed_6mk8 1 61 1 . . . . . 4.0 1.8 6.5 parsed_6mk8 1 62 1 . . . . . 4.0 1.8 6.0 parsed_6mk8 1 63 1 . . . . . 3.0 1.8 4.8 parsed_6mk8 1 64 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 65 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 66 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 67 1 . . . . . 3.0 1.8 3.5 parsed_6mk8 1 68 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 69 1 . . . . . 3.0 1.8 5.5 parsed_6mk8 1 70 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 1 71 1 . . . . . 4.0 1.8 6.0 parsed_6mk8 1 72 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 73 1 . . . . . 4.0 1.8 6.5 parsed_6mk8 1 74 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 75 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 76 1 . . . . . 4.0 1.8 5.0 parsed_6mk8 1 77 1 . . . . . 3.0 1.8 5.3 parsed_6mk8 1 78 1 . . . . . 3.0 1.8 4.8 parsed_6mk8 1 79 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 80 1 . . . . . 3.0 1.8 5.3 parsed_6mk8 1 81 1 . . . . . 3.0 1.8 3.8 parsed_6mk8 1 82 1 . . . . . 3.0 1.8 5.5 parsed_6mk8 1 83 1 . . . . . 3.0 1.8 5.0 parsed_6mk8 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 FOLLOWING IS A LIST OF NMR RESTRAINTS OBTAINED FROM THE STRUCTURAL CALCULATIONS OF DFT503 THIS PART CONTAINS DISTANCE INFORMATION. pck2xplr.nawk Table; Input File: noe1027 Date: Mon Oct 27 12:12:08 EST 2014 Path: /hbar1/gswang/G503/g503sds40_wgnoesy_25c55_102314.fid @ BEGIN_XPLR_PCK_SUM LBL File-Name All Intra Seq. Short Long A noe1027 83 35 30 18 0 Total 83 35 30 18 0 @ END_XPLR_PCK_SUM @ BEGIN_XPLR_NOE_FILE 1 ; 2 1 16 4 parsed_6mk8 1 2 "A.34 at 9.67e+04" 17 77 17 97 parsed_6mk8 1 3 ; A.33 at 1.18e+05 2 ; 18 77 20 4 parsed_6mk8 1 4 "A.65 at 3.91e+04" 21 77 21 97 parsed_6mk8 1 5 "A.64 at 3.96e+04" 22 77 22 97 parsed_6mk8 1 6 "A.63 at 7.23e+04" 23 77 23 97 parsed_6mk8 1 7 "A.62 at 2.36e+05" 24 77 24 97 parsed_6mk8 1 8 "A.72 at 3.92e+04" 25 77 25 97 parsed_6mk8 1 9 "A.74 at 5.98e+04" 26 77 26 97 parsed_6mk8 1 10 "A.73 at 6.40e+04" 27 77 27 97 parsed_6mk8 1 11 "A.1 at 7.03e+04" 28 77 28 97 parsed_6mk8 1 12 "A.31 at 9.53e+04" 29 77 29 97 parsed_6mk8 1 13 ; A.32 at 2.32e+04 3 ; 30 77 32 4 parsed_6mk8 1 14 "A.46 at 1.24e+05" 33 77 33 97 parsed_6mk8 1 15 "A.41 at 5.08e+04" 34 77 34 97 parsed_6mk8 1 16 "A.6 at 6.77e+04" 35 77 35 97 parsed_6mk8 1 17 "A.40 at 7.48e+04" 36 77 36 97 parsed_6mk8 1 18 "A.8 at 1.55e+04" 37 77 37 97 parsed_6mk8 1 19 ; A.54 at 2.49e+04 4 ; 38 77 40 4 parsed_6mk8 1 20 "A.76 at 1.43e+05" 41 77 41 97 parsed_6mk8 1 21 "A.77 at 1.55e+05" 42 77 42 97 parsed_6mk8 1 22 "A.38 at 3.68e+04" 43 77 43 97 parsed_6mk8 1 23 "A.11 at 6.12e+04" 44 77 44 97 parsed_6mk8 1 24 "A.87 at 8.92e+04" 45 77 45 97 parsed_6mk8 1 25 "A.52 at 1.87e+04" 46 77 46 97 parsed_6mk8 1 26 ; A.16 at 2.47e+04 5 ; 47 77 49 4 parsed_6mk8 1 27 "A.86 at 1.81e+05" 50 77 50 97 parsed_6mk8 1 28 "A.90 at 4.89e+04" 51 77 51 97 parsed_6mk8 1 29 "A.93 at 7.03e+04" 52 77 52 97 parsed_6mk8 1 30 "A.13 at 1.05e+05" 53 77 53 97 parsed_6mk8 1 31 ; A.43 at 2.82e+04 6 ; 54 77 56 4 parsed_6mk8 1 32 "A.89 at 2.36e+05" 57 77 57 97 parsed_6mk8 1 33 ; A.49 at 6.03e+04 7 ; 58 77 60 4 parsed_6mk8 1 34 "A.14 at 2.60e+04" 61 77 61 97 parsed_6mk8 1 35 ; A.45 at 2.87e+04 8 ; 62 77 64 4 parsed_6mk8 1 36 "A.80 at 3.64e+04" 65 77 65 97 parsed_6mk8 1 37 "A.79 at 4.65e+04" 66 77 66 97 parsed_6mk8 1 38 "A.4 at 2.95e+04" 67 77 67 97 parsed_6mk8 1 39 "A.48 at 4.20e+04" 68 77 68 97 parsed_6mk8 1 40 "A.67 at 8.11e+04" 69 77 69 97 parsed_6mk8 1 41 "A.66 at 8.62e+04" 70 77 70 97 parsed_6mk8 1 42 ; A.56 at 6.42e+04 9 ; 71 77 73 4 parsed_6mk8 1 43 "A.36 at 3.45e+04" 74 77 74 97 parsed_6mk8 1 44 "A.2 at 6.07e+04" 75 77 75 97 parsed_6mk8 1 45 "A.7 at 1.53e+04" 76 77 76 97 parsed_6mk8 1 46 "A.37 at 1.42e+04" 77 77 77 97 parsed_6mk8 1 47 "A.102 at 3.56e+04" 78 77 78 98 parsed_6mk8 1 48 A.add 79 77 79 84 parsed_6mk8 1 49 "A.5 at 1.79e+04" 80 77 80 97 parsed_6mk8 1 50 ; A.104 at 8.31e+04 10 ; 81 77 83 5 parsed_6mk8 1 51 "A.69 at 4.26e+04" 84 77 84 97 parsed_6mk8 1 52 "A.70 at 7.16e+04" 85 77 85 97 parsed_6mk8 1 53 "A.68 at 1.23e+05" 86 77 86 97 parsed_6mk8 1 54 "A.71 at 1.49e+04" 87 77 87 97 parsed_6mk8 1 55 "A.9 at 5.31e+04" 88 77 88 97 parsed_6mk8 1 56 "A.83 at 8.01e+04" 89 77 89 97 parsed_6mk8 1 57 "A.82 at 9.61e+04" 90 77 90 97 parsed_6mk8 1 58 "A.15 at 1.37e+04" 91 77 91 97 parsed_6mk8 1 59 "A.59 at 8.36e+04" 92 77 92 97 parsed_6mk8 1 60 "A.22 at 2.13e+04" 93 77 93 97 parsed_6mk8 1 61 ; A.21 at 3.73e+04 11 ; 94 77 96 5 parsed_6mk8 1 62 "A.111 at 1.28e+04" 97 77 97 97 parsed_6mk8 1 63 "A.110 at 2.80e+04" 98 77 98 97 parsed_6mk8 1 64 "A.84 at 3.16e+04" 99 77 99 97 parsed_6mk8 1 65 "A.85 at 4.92e+04" 100 77 100 97 parsed_6mk8 1 66 "A.81 at 3.08e+05" 101 77 101 97 parsed_6mk8 1 67 "A.97 at 7.35e+04" 102 77 102 97 parsed_6mk8 1 68 ; A.12 at 8.58e+04 12 ; 103 77 105 5 parsed_6mk8 1 69 "A.100 at 7.43e+04" 106 77 106 97 parsed_6mk8 1 70 "A.107 at 1.16e+05" 107 77 107 97 parsed_6mk8 1 71 ; A.98 at 1.46e+05 13 ; 108 77 110 5 parsed_6mk8 1 72 "A.26 at 1.52e+04" 111 77 111 97 parsed_6mk8 1 73 "A.20 at 1.73e+04" 112 77 112 97 parsed_6mk8 1 74 "A.24 at 1.87e+04" 113 77 113 97 parsed_6mk8 1 75 "A.18 at 1.90e+04" 114 77 114 97 parsed_6mk8 1 76 "A.25 at 2.38e+04" 115 77 115 97 parsed_6mk8 1 77 "A.19 at 2.63e+04" 116 77 116 97 parsed_6mk8 1 78 "A.28 at 3.02e+04" 117 77 117 97 parsed_6mk8 1 79 "A.23 at 3.09e+04" 118 77 118 97 parsed_6mk8 1 80 "A.17 at 3.30e+04" 119 77 119 97 parsed_6mk8 1 81 "A.27 at 3.87e+04" 120 77 120 97 parsed_6mk8 1 82 "A.96 at 7.57e+04" 121 77 121 97 parsed_6mk8 1 83 "A.106 at 7.87e+04" 122 77 122 97 parsed_6mk8 1 84 "A.94 at 1.27e+05" 123 77 123 97 parsed_6mk8 1 stop_ loop_ _Dist_constraint_parse_err.ID _Dist_constraint_parse_err.Content _Dist_constraint_parse_err.Begin_line _Dist_constraint_parse_err.Begin_column _Dist_constraint_parse_err.End_line _Dist_constraint_parse_err.End_column _Dist_constraint_parse_err.Entry_ID _Dist_constraint_parse_err.Distance_constraint_list_ID 1 "# Restraints file 1: G503_restraints.tbl" 1 1 1 40 parsed_6mk8 1 stop_ save_ save_CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_6mk8 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.00 -49.00 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_6mk8 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.00 -14.00 . . 2 . N . 2 . CA . 2 . C . 3 . N parsed_6mk8 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.00 -51.00 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_6mk8 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 -30.00 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_6mk8 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.00 -55.00 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_6mk8 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.00 -24.00 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_6mk8 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.00 -54.00 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_6mk8 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.00 -31.00 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_6mk8 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.00 -53.00 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_6mk8 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.00 -29.00 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_6mk8 1 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.00 -52.00 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_6mk8 1 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.00 -34.00 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_6mk8 1 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.00 -54.00 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_6mk8 1 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.00 -29.00 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_6mk8 1 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.00 -53.00 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_6mk8 1 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 -30.00 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_6mk8 1 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.00 -56.00 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_6mk8 1 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.00 -20.00 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_6mk8 1 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.00 -52.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_6mk8 1 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.00 -29.00 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_6mk8 1 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.00 -61.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_6mk8 1 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.00 -16.00 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_6mk8 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 ; THIS PART CONTAINS THE ANGLE RESTRAINTS DERIVED FROM A SET OF HETERONUCLEAR CHEMICAL CHIFTS OF DFT503 BOUND TO SDS MICEES @ END_XPLR_NOE_FILE ! phi and phi angles for G503sds #Gus Oct 27 2014 ! 2 ; 1 1 4 5 parsed_6mk8 1 2 "! 3" 8 72 10 5 parsed_6mk8 1 3 "! 4" 14 72 15 5 parsed_6mk8 1 4 "! 5" 19 72 21 5 parsed_6mk8 1 5 "! 6" 25 72 27 11 parsed_6mk8 1 6 "! 7" 31 72 32 5 parsed_6mk8 1 7 "! 8" 36 72 37 5 parsed_6mk8 1 8 "! 9" 41 72 42 5 parsed_6mk8 1 9 "! 10" 46 72 47 6 parsed_6mk8 1 10 "! 11" 51 74 52 6 parsed_6mk8 1 11 "! 12" 56 74 57 6 parsed_6mk8 1 12 ; END THE END of DFT503 structural restraints ; 61 74 65 41 parsed_6mk8 1 stop_ save_
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