NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
34014 | 1j9i | 4752 | cing | 2-parsed | STAR | dihedral angle | 88 |
data_1j9i_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1j9i _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_1j9i 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1j9i _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 1j9i "Master copy" parsed_1j9i stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1j9i _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 1j9i.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1j9i 1 1 1j9i.mr . . XPLOR/CNS 2 distance NOE simple 2852 parsed_1j9i 1 1 1j9i.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 88 parsed_1j9i 1 1 1j9i.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1j9i 1 stop_ save_ save_CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_1j9i _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 2 . c A 3 . n A 3 . ca A 3 . c parsed_1j9i 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 3 . n A 3 . ca A 3 . c A 4 . n parsed_1j9i 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 3 . c A 4 . n A 4 . ca A 4 . c parsed_1j9i 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 4 . c A 5 . n A 5 . ca A 5 . c parsed_1j9i 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 5 . n A 5 . ca A 5 . c A 6 . n parsed_1j9i 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 5 . c A 6 . n A 6 . ca A 6 . c parsed_1j9i 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 6 . n A 6 . ca A 6 . c A 7 . n parsed_1j9i 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 6 . c A 7 . n A 7 . ca A 7 . c parsed_1j9i 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 7 . n A 7 . ca A 7 . c A 8 . n parsed_1j9i 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 7 . c A 8 . n A 8 . ca A 8 . c parsed_1j9i 1 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 8 . n A 8 . ca A 8 . c A 9 . n parsed_1j9i 1 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 9 . c A 10 . n A 10 . ca A 10 . c parsed_1j9i 1 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 10 . n A 10 . ca A 10 . c A 11 . n parsed_1j9i 1 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 10 . c A 11 . n A 11 . ca A 11 . c parsed_1j9i 1 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 11 . n A 11 . ca A 11 . c A 12 . n parsed_1j9i 1 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 15 . c A 16 . n A 16 . ca A 16 . c parsed_1j9i 1 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 16 . n A 16 . ca A 16 . c A 17 . n parsed_1j9i 1 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 17 . c A 18 . n A 18 . ca A 18 . c parsed_1j9i 1 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 18 . n A 18 . ca A 18 . c A 19 . n parsed_1j9i 1 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 19 . c A 20 . n A 20 . ca A 20 . c parsed_1j9i 1 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 20 . n A 20 . ca A 20 . c A 21 . n parsed_1j9i 1 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 21 . c A 22 . n A 22 . ca A 22 . c parsed_1j9i 1 23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 22 . n A 22 . ca A 22 . c A 23 . n parsed_1j9i 1 24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 22 . c A 23 . n A 23 . ca A 23 . c parsed_1j9i 1 25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 23 . n A 23 . ca A 23 . c A 24 . n parsed_1j9i 1 26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 24 . c A 25 . n A 25 . ca A 25 . c parsed_1j9i 1 27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 39 . c A 40 . n A 40 . ca A 40 . c parsed_1j9i 1 28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 40 . n A 40 . ca A 40 . c A 41 . n parsed_1j9i 1 29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 40 . c A 41 . n A 41 . ca A 41 . c parsed_1j9i 1 30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 41 . n A 41 . ca A 41 . c A 42 . n parsed_1j9i 1 31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 43 . c A 44 . n A 44 . ca A 44 . c parsed_1j9i 1 32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 44 . n A 44 . ca A 44 . c A 45 . n parsed_1j9i 1 33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 44 . c A 45 . n A 45 . ca A 45 . c parsed_1j9i 1 34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 45 . n A 45 . ca A 45 . c A 46 . n parsed_1j9i 1 35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 45 . c A 46 . n A 46 . ca A 46 . c parsed_1j9i 1 36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 46 . n A 46 . ca A 46 . c A 47 . n parsed_1j9i 1 37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 47 . c A 48 . n A 48 . ca A 48 . c parsed_1j9i 1 38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 48 . n A 48 . ca A 48 . c A 49 . n parsed_1j9i 1 39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 48 . c A 49 . n A 49 . ca A 49 . c parsed_1j9i 1 40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 49 . n A 49 . ca A 49 . c A 50 . n parsed_1j9i 1 41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 49 . c A 50 . n A 50 . ca A 50 . c parsed_1j9i 1 42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 50 . n A 50 . ca A 50 . c A 51 . n parsed_1j9i 1 43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 50 . c A 51 . n A 51 . ca A 51 . c parsed_1j9i 1 44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 51 . n A 51 . ca A 51 . c A 52 . n parsed_1j9i 1 45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 2 . c B 3 . n B 3 . ca B 3 . c parsed_1j9i 1 46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 3 . n B 3 . ca B 3 . c B 4 . n parsed_1j9i 1 47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 3 . c B 4 . n B 4 . ca B 4 . c parsed_1j9i 1 48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 4 . c B 5 . n B 5 . ca B 5 . c parsed_1j9i 1 49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 5 . n B 5 . ca B 5 . c B 6 . n parsed_1j9i 1 50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 5 . c B 6 . n B 6 . ca B 6 . c parsed_1j9i 1 51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 6 . n B 6 . ca B 6 . c B 7 . n parsed_1j9i 1 52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 6 . c B 7 . n B 7 . ca B 7 . c parsed_1j9i 1 53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 7 . n B 7 . ca B 7 . c B 8 . n parsed_1j9i 1 54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 7 . c B 8 . n B 8 . ca B 8 . c parsed_1j9i 1 55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 8 . n B 8 . ca B 8 . c B 9 . n parsed_1j9i 1 56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 9 . c B 10 . n B 10 . ca B 10 . c parsed_1j9i 1 57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 10 . n B 10 . ca B 10 . c B 11 . n parsed_1j9i 1 58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 10 . c B 11 . n B 11 . ca B 11 . c parsed_1j9i 1 59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 11 . n B 11 . ca B 11 . c B 12 . n parsed_1j9i 1 60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 15 . c B 16 . n B 16 . ca B 16 . c parsed_1j9i 1 61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 16 . n B 16 . ca B 16 . c B 17 . n parsed_1j9i 1 62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 17 . c B 18 . n B 18 . ca B 18 . c parsed_1j9i 1 63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 18 . n B 18 . ca B 18 . c B 19 . n parsed_1j9i 1 64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 19 . c B 20 . n B 20 . ca B 20 . c parsed_1j9i 1 65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 20 . n B 20 . ca B 20 . c B 21 . n parsed_1j9i 1 66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 21 . c B 22 . n B 22 . ca B 22 . c parsed_1j9i 1 67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 22 . n B 22 . ca B 22 . c B 23 . n parsed_1j9i 1 68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 22 . c B 23 . n B 23 . ca B 23 . c parsed_1j9i 1 69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 23 . n B 23 . ca B 23 . c B 24 . n parsed_1j9i 1 70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 24 . c B 25 . n B 25 . ca B 25 . c parsed_1j9i 1 71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 39 . c B 40 . n B 40 . ca B 40 . c parsed_1j9i 1 72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 40 . n B 40 . ca B 40 . c B 41 . n parsed_1j9i 1 73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 40 . c B 41 . n B 41 . ca B 41 . c parsed_1j9i 1 74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 41 . n B 41 . ca B 41 . c B 42 . n parsed_1j9i 1 75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 43 . c B 44 . n B 44 . ca B 44 . c parsed_1j9i 1 76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 44 . n B 44 . ca B 44 . c B 45 . n parsed_1j9i 1 77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 44 . c B 45 . n B 45 . ca B 45 . c parsed_1j9i 1 78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 45 . n B 45 . ca B 45 . c B 46 . n parsed_1j9i 1 79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 45 . c B 46 . n B 46 . ca B 46 . c parsed_1j9i 1 80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 46 . n B 46 . ca B 46 . c B 47 . n parsed_1j9i 1 81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 47 . c B 48 . n B 48 . ca B 48 . c parsed_1j9i 1 82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 48 . n B 48 . ca B 48 . c B 49 . n parsed_1j9i 1 83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 48 . c B 49 . n B 49 . ca B 49 . c parsed_1j9i 1 84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 49 . n B 49 . ca B 49 . c B 50 . n parsed_1j9i 1 85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 49 . c B 50 . n B 50 . ca B 50 . c parsed_1j9i 1 86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 50 . n B 50 . ca B 50 . c B 51 . n parsed_1j9i 1 87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 50 . c B 51 . n B 51 . ca B 51 . c parsed_1j9i 1 88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 51 . n B 51 . ca B 51 . c B 52 . n parsed_1j9i 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 ; ! dihedral angle restraints for xplor input ! ! CSI and J-coupling are used together ! ! phi - sheet ! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n) ! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 -120.0 30.0 2 ! ! psi - sheet ! assign (segid "A" and resid i and name n)(segid "A" and resid i and name ca) ! (segid "A" and resid i and name c)(segid "A" and resid i+1 and name n) 1 130.0 60.0 2 ! ! phi - helix ! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n) ! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 -60.0 30.0 2 ! ! psi - helix ! assign (segid "A" and resid i and name n)(segid "A" and resid i and name ca) ! (segid "A" and resid i and name c)(segid "A" and resid i+1 and name n) 1 -40.0 60.0 2 ! ! phi - coil and J < 6 Hz ! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n) ! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 60 120.0 2 ! ! ! ! M1 ! E2 6.21 - ! V3 9.36 - ; 2 1 30 13 parsed_1j9i 1 2 ; ! ! N4 7.28 + - ! overlap would reduce angle, seems reasonable to add at least phi ! psi left out to not restrain transition to K5 ! ; 35 1 39 3 parsed_1j9i 1 3 ; ! ! K5 0 a ! alpha not detected. consistent with 'a' ; 42 1 44 43 parsed_1j9i 1 4 ; ! ! K6 5.01 a ; 49 1 50 13 parsed_1j9i 1 5 ; ! ! Q7 4.39 + a ; 55 1 56 15 parsed_1j9i 1 6 ; ! ! L8 2.9 a ; 61 1 62 12 parsed_1j9i 1 7 ; ! ! A9 + a ! no data for J yet, include later based on NOEs ! ! D10 4.87 a ; 67 1 71 14 parsed_1j9i 1 8 ; ! ! I11 + a ! alpha not detected consisitent with 'a' ; 76 1 78 43 parsed_1j9i 1 9 ; ! ! F12 6.21 a ! G13 + - ! A14 + - ! S15 6.69 - ! ! I16 3.63 - ; 83 1 89 14 parsed_1j9i 1 10 ; ! ! R17 + - ! ! T18 3.63 + - ; 94 1 97 16 parsed_1j9i 1 11 ; ! ! A19 + a ! ! Q20 3.4 + a ; 102 1 105 15 parsed_1j9i 1 12 ; ! ! N21 + a ! ! W22 3.63 a ; 110 1 113 14 parsed_1j9i 1 13 ; ! ! Q23 2.6 a ; 118 1 119 13 parsed_1j9i 1 14 ; ! ! E24 + a ! ! Q25 8.35 - ! > 8 ; 124 1 128 7 parsed_1j9i 1 15 ; ! ! G26 7.98 4.22 - ! M27 - ! no alpha - broadening or sharp angle (?) ! P28 - ! V29 6.51 + - ! L30 7.92 - ! R31 + - ! G32 7.43 - ! G33 7.65 - ! G34 7.92 - ! K35 6.87 - ! G36 - ! N37 - ! E38 + - ! V39 6.51 - ! L40 b ; 131 1 147 9 parsed_1j9i 1 16 "! Y41 9.66 b" 152 1 152 14 parsed_1j9i 1 17 ; ! ! D42 7.43 b ! ! S43 3.16 a ! assign (segid "A" and resid 42 and name c)(segid "A" and resid 43 and name n) ! (segid "A" and resid 43 and name ca)(segid "A" and resid 43 and name c) 1 -60.0 30.0 2 ! assign (segid "A" and resid 43 and name n)(segid "A" and resid 43 and name ca) ! (segid "A" and resid 43 and name c)(segid "A" and resid 44 and name n) 1 -40.0 60.0 2 ! ! A44 5.41 a ; 157 1 166 14 parsed_1j9i 1 18 ; ! ! A45 5.54 a ; 171 1 172 14 parsed_1j9i 1 19 ; ! ! V46 4.39 a ; 177 1 178 14 parsed_1j9i 1 20 ; ! ! I47 a ! assign (segid "A" and resid 46 and name c)(segid "A" and resid 47 and name n) ! (segid "A" and resid 47 and name ca)(segid "A" and resid 47 and name c) 1 -60.0 30.0 2 ! assign (segid "A" and resid 47 and name n)(segid "A" and resid 47 and name ca) ! (segid "A" and resid 47 and name c)(segid "A" and resid 48 and name n) 1 -40.0 60.0 2 ! ! K48 4.39 + a ; 183 1 190 16 parsed_1j9i 1 21 ; ! ! W49 a ; 195 1 196 9 parsed_1j9i 1 22 ; ! ! Y50 3.84 a ; 201 1 202 14 parsed_1j9i 1 23 ; ! ! A51 4.56 a ; 207 1 208 14 parsed_1j9i 1 24 ; ! ! E52 7.2 a ! J too high leave out ! ! R53 6 - ! D54 - ! A55 5.41 - ! E56 6.51 - ! I57 - ! E58 6 - ! N59 6.6 - ! E60 - ! K61 - ! L62 6.78 - ! R63 - ! R64 - ! E65 - ! V66 7.92 - ! E67 7.72 - ! E68 7.72 - ! dihedral angle restraints for xplor input ! ! CSI and J-coupling are used together ! ! phi - sheet ! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n) ! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 -120.0 30.0 2 ! ! psi - sheet ! assign (segid "B" and resid i and name n)(segid "B" and resid i and name ca) ! (segid "B" and resid i and name c)(segid "B" and resid i+1 and name n) 1 130.0 60.0 2 ! ! phi - helix ! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n) ! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 -60.0 30.0 2 ! ! psi - helix ! assign (segid "B" and resid i and name n)(segid "B" and resid i and name ca) ! (segid "B" and resid i and name c)(segid "B" and resid i+1 and name n) 1 -40.0 60.0 2 ! ! phi - coil and J < 6 Hz ! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n) ! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 60 120.0 2 ! ! ! ! M1 ! E2 6.21 - ! V3 9.36 - ; 213 1 261 13 parsed_1j9i 1 25 ; ! ! N4 7.28 + - ! overlap would reduce angle, seems reasonable to add at least phi ! psi left out to not restrain transition to K5 ! ; 266 1 270 3 parsed_1j9i 1 26 ; ! ! K5 0 a ! alpha not detected. consistent with 'a' ; 273 1 275 43 parsed_1j9i 1 27 ; ! ! K6 5.01 a ; 280 1 281 13 parsed_1j9i 1 28 ; ! ! Q7 4.39 + a ; 286 1 287 15 parsed_1j9i 1 29 ; ! ! L8 2.9 a ; 292 1 293 12 parsed_1j9i 1 30 ; ! ! A9 + a ! no data for J yet, include later based on NOEs ! ! D10 4.87 a ; 298 1 302 14 parsed_1j9i 1 31 ; ! ! I11 + a ! alpha not detected consisitent with 'a' ; 307 1 309 43 parsed_1j9i 1 32 ; ! ! F12 6.21 a ! G13 + - ! A14 + - ! S15 6.69 - ! ! I16 3.63 - ; 314 1 320 14 parsed_1j9i 1 33 ; ! ! R17 + - ! ! T18 3.63 + - ; 325 1 328 16 parsed_1j9i 1 34 ; ! ! A19 + a ! ! Q20 3.4 + a ; 333 1 336 15 parsed_1j9i 1 35 ; ! ! N21 + a ! ! W22 3.63 a ; 341 1 344 14 parsed_1j9i 1 36 ; ! ! Q23 2.6 a ; 349 1 350 13 parsed_1j9i 1 37 ; ! ! E24 + a ! ! Q25 8.35 - ! > 8 ; 355 1 359 7 parsed_1j9i 1 38 ; ! ! G26 7.98 4.22 - ! M27 - ! no alpha - broadening or sharp angle (?) ! P28 - ! V29 6.51 + - ! L30 7.92 - ! R31 + - ! G32 7.43 - ! G33 7.65 - ! G34 7.92 - ! K35 6.87 - ! G36 - ! N37 - ! E38 + - ! V39 6.51 - ! L40 b ; 362 1 378 9 parsed_1j9i 1 39 "! Y41 9.66 b" 383 1 383 14 parsed_1j9i 1 40 ; ! ! D42 7.43 b ! ! S43 3.16 a ! assign (segid "B" and resid 42 and name c)(segid "B" and resid 43 and name n) ! (segid "B" and resid 43 and name ca)(segid "B" and resid 43 and name c) 1 -60.0 30.0 2 ! assign (segid "B" and resid 43 and name n)(segid "B" and resid 43 and name ca) ! (segid "B" and resid 43 and name c)(segid "B" and resid 44 and name n) 1 -40.0 60.0 2 ! ! A44 5.41 a ; 388 1 397 14 parsed_1j9i 1 41 ; ! ! A45 5.54 a ; 402 1 403 14 parsed_1j9i 1 42 ; ! ! V46 4.39 a ; 408 1 409 14 parsed_1j9i 1 43 ; ! ! I47 a ! assign (segid "B" and resid 46 and name c)(segid "B" and resid 47 and name n) ! (segid "B" and resid 47 and name ca)(segid "B" and resid 47 and name c) 1 -60.0 30.0 2 ! assign (segid "B" and resid 47 and name n)(segid "B" and resid 47 and name ca) ! (segid "B" and resid 47 and name c)(segid "B" and resid 48 and name n) 1 -40.0 60.0 2 ! ! K48 4.39 + a ; 414 1 421 16 parsed_1j9i 1 44 ; ! ! W49 a ; 426 1 427 9 parsed_1j9i 1 45 ; ! ! Y50 3.84 a ; 432 1 433 14 parsed_1j9i 1 46 ; ! ! A51 4.56 a ; 438 1 439 14 parsed_1j9i 1 47 ; ! ! E52 7.2 a ! J too high leave out ! ! R53 6 - ! D54 - ! A55 5.41 - ! E56 6.51 - ! I57 - ! E58 6 - ! N59 6.6 - ! E60 - ! K61 - ! L62 6.78 - ! R63 - ! R64 - ! E65 - ! V66 7.92 - ! E67 7.72 - ! E68 7.72 - ; 444 1 463 14 parsed_1j9i 1 stop_ save_
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