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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
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535671 |
2wwv ![]() ![]() |
cing | 2-parsed | STAR | dihedral angle | 153 |
data_2wwv_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2wwv _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_2wwv 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2wwv _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 2wwv "Master copy" parsed_2wwv stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2wwv _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 2wwv.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2wwv 1 1 2wwv.mr . . XPLOR/CNS 2 distance NOE simple 118 parsed_2wwv 1 1 2wwv.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 153 parsed_2wwv 1 1 2wwv.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2wwv 1 1 2wwv.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_2wwv 1 1 2wwv.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2wwv 1 stop_ save_ save_CNS/XPLOR_dihedral_3 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_2wwv _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . A 59 . C A 60 . N A 60 . CA A 60 . C parsed_2wwv 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . A 60 . N A 60 . CA A 60 . C A 61 . N parsed_2wwv 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 61 . C A 62 . N A 62 . CA A 62 . C parsed_2wwv 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -40.0 . A 62 . C A 63 . N A 63 . CA A 63 . C parsed_2wwv 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 130.0 . A 63 . C A 64 . N A 64 . CA A 64 . C parsed_2wwv 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -40.0 . A 64 . C A 65 . N A 65 . CA A 65 . C parsed_2wwv 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -10.0 . A 65 . C A 66 . N A 66 . CA A 66 . C parsed_2wwv 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 66 . C A 67 . N A 67 . CA A 67 . C parsed_2wwv 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . A 67 . C A 68 . N A 68 . CA A 68 . C parsed_2wwv 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.0 5.0 . A 68 . N A 68 . CA A 68 . C A 69 . N parsed_2wwv 1 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -40.0 . A 68 . C A 69 . N A 69 . CA A 69 . C parsed_2wwv 1 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . A 69 . C A 70 . N A 70 . CA A 70 . C parsed_2wwv 1 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135.0 195.0 . A 70 . N A 70 . CA A 70 . C A 71 . N parsed_2wwv 1 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . A 70 . C A 71 . N A 71 . CA A 71 . C parsed_2wwv 1 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 170.0 . A 71 . N A 71 . CA A 71 . C A 72 . N parsed_2wwv 1 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 71 . C A 72 . N A 72 . CA A 72 . C parsed_2wwv 1 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 72 . N A 72 . CA A 72 . C A 73 . N parsed_2wwv 1 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 72 . C A 73 . N A 73 . CA A 73 . C parsed_2wwv 1 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 73 . N A 73 . CA A 73 . C A 74 . N parsed_2wwv 1 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 73 . C A 74 . N A 74 . CA A 74 . C parsed_2wwv 1 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 74 . N A 74 . CA A 74 . C A 75 . N parsed_2wwv 1 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 74 . C A 75 . N A 75 . CA A 75 . C parsed_2wwv 1 23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 75 . N A 75 . CA A 75 . C A 76 . N parsed_2wwv 1 24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 75 . C A 76 . N A 76 . CA A 76 . C parsed_2wwv 1 25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 76 . N A 76 . CA A 76 . C A 77 . N parsed_2wwv 1 26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 76 . C A 77 . N A 77 . CA A 77 . C parsed_2wwv 1 27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 77 . N A 77 . CA A 77 . C A 78 . N parsed_2wwv 1 28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 5 . n A 5 . ca A 5 . cb A 5 . cg parsed_2wwv 1 29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 6 . n A 6 . ca A 6 . cb A 6 . cg parsed_2wwv 1 30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 8 . n A 8 . ca A 8 . cb A 8 . cg1 parsed_2wwv 1 31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 9 . n A 9 . ca A 9 . cb A 9 . cg parsed_2wwv 1 32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 9 . ca A 9 . cb A 9 . cg A 9 . sd parsed_2wwv 1 33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 12 . n A 12 . ca A 12 . cb A 12 . cg1 parsed_2wwv 1 34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 12 . ca A 12 . cb A 12 . cg1 A 12 . cd1 parsed_2wwv 1 35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -25.0 . A 13 . n A 13 . ca A 13 . cb A 13 . cg1 parsed_2wwv 1 36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -25.0 . A 13 . ca A 13 . cb A 13 . cg1 A 13 . cd1 parsed_2wwv 1 37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 15 . n A 15 . ca A 15 . cb A 15 . og parsed_2wwv 1 38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 17 . n A 17 . ca A 17 . cb A 17 . cg parsed_2wwv 1 39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 19 . n A 19 . ca A 19 . cb A 19 . cg parsed_2wwv 1 40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 20 . n A 20 . ca A 20 . cb A 20 . og parsed_2wwv 1 41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 21 . n A 21 . ca A 21 . cb A 21 . cg parsed_2wwv 1 42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 21 . ca A 21 . cb A 21 . cg A 21 . cd1 parsed_2wwv 1 43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 23 . n A 23 . ca A 23 . cb A 23 . cg parsed_2wwv 1 44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 110.0 . A 23 . ca A 23 . cb A 23 . cg A 23 . cd1 parsed_2wwv 1 45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 28 . n A 28 . ca A 28 . cb A 28 . cg parsed_2wwv 1 46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 45 . n A 45 . ca A 45 . cb A 45 . cg parsed_2wwv 1 47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 46 . n A 46 . ca A 46 . cb A 46 . cg parsed_2wwv 1 48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 46 . ca A 46 . cb A 46 . cg A 46 . sd parsed_2wwv 1 49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 49 . n A 49 . ca A 49 . cb A 49 . cg parsed_2wwv 1 50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 52 . n A 52 . ca A 52 . cb A 52 . cg parsed_2wwv 1 51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -60.0 . A 52 . ca A 52 . cb A 52 . cg A 52 . ND1 parsed_2wwv 1 52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 53 . n A 53 . ca A 53 . cb A 53 . cg parsed_2wwv 1 53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 53 . ca A 53 . cb A 53 . cg A 53 . cd1 parsed_2wwv 1 54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 56 . n A 56 . ca A 56 . cb A 56 . og1 parsed_2wwv 1 55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 57 . n A 57 . ca A 57 . cb A 57 . cg parsed_2wwv 1 56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 59 . n A 59 . ca A 59 . cb A 59 . cg1 parsed_2wwv 1 57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 59 . ca A 59 . cb A 59 . cg1 A 59 . cd1 parsed_2wwv 1 58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.0 205.0 . A 60 . n A 60 . ca A 60 . cb A 60 . cg parsed_2wwv 1 59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 200.0 . A 62 . n A 62 . ca A 62 . cb A 62 . cg parsed_2wwv 1 60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 65 . n A 65 . ca A 65 . cb A 65 . cg parsed_2wwv 1 61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 85.0 . A 67 . n A 67 . ca A 67 . cb A 67 . cg parsed_2wwv 1 62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 68 . n A 68 . ca A 68 . cb A 68 . cg parsed_2wwv 1 63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 70 . n A 70 . ca A 70 . cb A 70 . cg1 parsed_2wwv 1 64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 71 . n A 71 . ca A 71 . cb A 71 . og parsed_2wwv 1 65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 72 . n A 72 . ca A 72 . cb A 72 . cg parsed_2wwv 1 66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 72 . ca A 72 . cb A 72 . cg A 72 . cd1 parsed_2wwv 1 67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 73 . n A 73 . ca A 73 . cb A 73 . cg1 parsed_2wwv 1 68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 74 . n A 74 . ca A 74 . cb A 74 . cg parsed_2wwv 1 69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 74 . ca A 74 . cb A 74 . cg A 74 . cd1 parsed_2wwv 1 70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 75 . n A 75 . ca A 75 . cb A 75 . cg1 parsed_2wwv 1 71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 76 . n A 76 . ca A 76 . cb A 76 . cg parsed_2wwv 1 72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 200.0 . A 76 . ca A 76 . cb A 76 . cg A 76 . cd parsed_2wwv 1 73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 76 . cb A 76 . cg A 76 . cd A 76 . oe1 parsed_2wwv 1 74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 78 . n A 78 . ca A 78 . cb A 78 . cg parsed_2wwv 1 75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 78 . ca A 78 . cb A 78 . cg A 78 . cd parsed_2wwv 1 76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 79 . n A 79 . ca A 79 . cb A 79 . cg parsed_2wwv 1 77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 79 . ca A 79 . cb A 79 . cg A 79 . cd1 parsed_2wwv 1 78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 80 . n A 80 . ca A 80 . cb A 80 . cg parsed_2wwv 1 79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . A 80 . ca A 80 . cb A 80 . cg A 80 . nd1 parsed_2wwv 1 80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 85 . n A 85 . ca A 85 . cb A 85 . cg parsed_2wwv 1 81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 85 . ca A 85 . cb A 85 . cg A 85 . sd parsed_2wwv 1 82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . D 8 . C D 9 . N D 9 . CA D 9 . C parsed_2wwv 1 83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 200.0 . D 9 . N D 9 . CA D 9 . C D 10 . N parsed_2wwv 1 84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -75.0 . D 9 . C D 10 . N D 10 . CA D 10 . C parsed_2wwv 1 85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 150.0 . D 10 . N D 10 . CA D 10 . C D 11 . N parsed_2wwv 1 86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -50.0 . D 10 . C D 11 . N D 11 . CA D 11 . C parsed_2wwv 1 87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.0 190.0 . D 11 . N D 11 . CA D 11 . C D 12 . N parsed_2wwv 1 88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -50.0 . D 11 . C D 12 . N D 12 . CA D 12 . C parsed_2wwv 1 89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.0 190.0 . D 12 . N D 12 . CA D 12 . C D 13 . N parsed_2wwv 1 90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -40.0 . D 12 . C D 13 . N D 13 . CA D 13 . C parsed_2wwv 1 91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -40.0 . D 13 . C D 14 . N D 14 . CA D 14 . C parsed_2wwv 1 92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 14 . N D 14 . CA D 14 . C D 15 . N parsed_2wwv 1 93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 14 . C D 15 . N D 15 . CA D 15 . C parsed_2wwv 1 94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 15 . N D 15 . CA D 15 . C D 16 . N parsed_2wwv 1 95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 15 . C D 16 . N D 16 . CA D 16 . C parsed_2wwv 1 96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -15.0 . D 16 . N D 16 . CA D 16 . C D 17 . N parsed_2wwv 1 97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . C D 17 . N D 17 . CA D 17 . C parsed_2wwv 1 98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 17 . N D 17 . CA D 17 . C D 18 . N parsed_2wwv 1 99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 9 . n D 9 . ca D 9 . cb D 9 . cg parsed_2wwv 1 100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 9 . ca D 9 . cb D 9 . cg D 9 . cd1 parsed_2wwv 1 101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 210.0 . D 10 . n D 10 . ca D 10 . cb D 10 . og parsed_2wwv 1 102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 14 . n D 14 . ca D 14 . cb D 14 . cg parsed_2wwv 1 103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . D 15 . n D 15 . ca D 15 . cb D 15 . og parsed_2wwv 1 104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . n D 16 . ca D 16 . cb D 16 . og1 parsed_2wwv 1 105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 17 . n D 17 . ca D 17 . cb D 17 . og parsed_2wwv 1 106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 18 . n D 18 . ca D 18 . cb D 18 . cg parsed_2wwv 1 107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 18 . ca D 18 . cb D 18 . cg D 18 . cd1 parsed_2wwv 1 108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 19 . n D 19 . ca D 19 . cb D 19 . cg parsed_2wwv 1 109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 19 . ca D 19 . cb D 19 . cg D 19 . cd1 parsed_2wwv 1 110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 20 . n D 20 . ca D 20 . cb D 20 . cg1 parsed_2wwv 1 111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . D 21 . n D 21 . ca D 21 . cb D 21 . og parsed_2wwv 1 112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 22 . n D 22 . ca D 22 . cb D 22 . cg parsed_2wwv 1 113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 24 . n D 24 . ca D 24 . cb D 24 . cg parsed_2wwv 1 114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 37 . n D 37 . ca D 37 . cb D 37 . cg parsed_2wwv 1 115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 39 . n D 39 . ca D 39 . cb D 39 . cg parsed_2wwv 1 116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 39 . ca D 39 . cb D 39 . cg D 39 . cd1 parsed_2wwv 1 117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 41 . n D 41 . ca D 41 . cb D 41 . cg parsed_2wwv 1 118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 42 . n D 42 . ca D 42 . cb D 42 . og1 parsed_2wwv 1 119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 43 . n D 43 . ca D 43 . cb D 43 . cg parsed_2wwv 1 120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 43 . ca D 43 . cb D 43 . cg D 43 . cd1 parsed_2wwv 1 121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 46 . n D 46 . ca D 46 . cb D 46 . cg parsed_2wwv 1 122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 47 . n D 47 . ca D 47 . cb D 47 . cg parsed_2wwv 1 123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 59 . n D 59 . ca D 59 . cb D 59 . cg parsed_2wwv 1 124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . D 60 . n D 60 . ca D 60 . cb D 60 . cg1 parsed_2wwv 1 125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . D 60 . ca D 60 . cb D 60 . cg1 D 60 . cd1 parsed_2wwv 1 126 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . D 62 . n D 62 . ca D 62 . cb D 62 . cg parsed_2wwv 1 127 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 62 . ca D 62 . cb D 62 . cg D 62 . cd1 parsed_2wwv 1 128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 63 . n D 63 . ca D 63 . cb D 63 . cg parsed_2wwv 1 129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 63 . ca D 63 . cb D 63 . cg D 63 . sd parsed_2wwv 1 130 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 81 . n D 81 . ca D 81 . cb D 81 . og parsed_2wwv 1 131 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 82 . n D 82 . ca D 82 . cb D 82 . cg parsed_2wwv 1 132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 82 . ca D 82 . cb D 82 . cg D 82 . cd1 parsed_2wwv 1 133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . D 84 . n D 84 . ca D 84 . cb D 84 . cg parsed_2wwv 1 134 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . D 84 . ca D 84 . cb D 84 . cg D 84 . cd1 parsed_2wwv 1 135 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 86 . n D 86 . ca D 86 . cb D 86 . cg parsed_2wwv 1 136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . D 87 . n D 87 . ca D 87 . cb D 87 . cg1 parsed_2wwv 1 137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 76 . n A 76 . ca A 76 . cb A 76 . cg parsed_2wwv 1 138 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . D 8 . C D 9 . N D 9 . CA D 9 . C parsed_2wwv 1 139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 200.0 . D 9 . N D 9 . CA D 9 . C D 10 . N parsed_2wwv 1 140 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -75.0 . D 9 . C D 10 . N D 10 . CA D 10 . C parsed_2wwv 1 141 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 200.0 . D 10 . N D 10 . CA D 10 . C D 11 . N parsed_2wwv 1 142 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . D 10 . C D 11 . N D 11 . CA D 11 . C parsed_2wwv 1 143 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . D 11 . N D 11 . CA D 11 . C D 12 . N parsed_2wwv 1 144 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -70.0 . D 11 . C D 12 . N D 12 . CA D 12 . C parsed_2wwv 1 145 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 60.0 . D 12 . N D 12 . CA D 12 . C D 13 . N parsed_2wwv 1 146 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 180.0 . D 12 . C D 13 . N D 13 . CA D 13 . C parsed_2wwv 1 147 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . D 13 . C D 14 . N D 14 . CA D 14 . C parsed_2wwv 1 148 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 14 . C D 15 . N D 15 . CA D 15 . C parsed_2wwv 1 149 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . D 15 . N D 15 . CA D 15 . C D 16 . N parsed_2wwv 1 150 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . D 15 . C D 16 . N D 16 . CA D 16 . C parsed_2wwv 1 151 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . D 16 . N D 16 . CA D 16 . C D 17 . N parsed_2wwv 1 152 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . C D 17 . N D 17 . CA D 17 . C parsed_2wwv 1 153 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 17 . N D 17 . CA D 17 . C D 18 . N parsed_2wwv 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 ; 1. IIA (just listed for subunit A, but identical for subunits B and C) IIA Backbone Phi & Psi angles for mobile loop ; 3 1 5 48 parsed_2wwv 1 2 ; !! Interfacial sidechain torsion angles E5 ; 81 1 83 4 parsed_2wwv 1 3 E6 87 1 87 4 parsed_2wwv 1 4 V8 91 1 91 4 parsed_2wwv 1 5 M9 95 1 95 4 parsed_2wwv 1 6 I12 103 1 103 5 parsed_2wwv 1 7 I13 109 1 109 5 parsed_2wwv 1 8 S15 115 1 115 5 parsed_2wwv 1 9 Q17 119 1 119 5 parsed_2wwv 1 10 R19 124 1 124 5 parsed_2wwv 1 11 S20 129 1 129 5 parsed_2wwv 1 12 L21 133 1 133 5 parsed_2wwv 1 13 Y23 139 1 139 5 parsed_2wwv 1 14 Q28 145 1 145 5 parsed_2wwv 1 15 R45 150 1 150 5 parsed_2wwv 1 16 ; (resid 45 and name cd and segid A) (resid 45 and name ne and segid A) 1.0 60.0 40.0 2 M46 ; 153 1 155 5 parsed_2wwv 1 17 N49 161 1 161 5 parsed_2wwv 1 18 H52 165 1 165 5 parsed_2wwv 1 19 L53 171 1 171 5 parsed_2wwv 1 20 T56 178 1 178 5 parsed_2wwv 1 21 K57 181 1 181 5 parsed_2wwv 1 22 I59 186 1 186 5 parsed_2wwv 1 23 E60 192 1 192 5 parsed_2wwv 1 24 !D62 196 1 196 6 parsed_2wwv 1 25 Q65 199 1 199 5 parsed_2wwv 1 26 K67 203 1 203 5 parsed_2wwv 1 27 M68 207 1 207 5 parsed_2wwv 1 28 V70 211 1 211 5 parsed_2wwv 1 29 S71 214 1 214 5 parsed_2wwv 1 30 L72 218 1 218 5 parsed_2wwv 1 31 V73 224 1 224 5 parsed_2wwv 1 32 L74 228 1 228 5 parsed_2wwv 1 33 V75 234 1 234 5 parsed_2wwv 1 34 E76 238 1 238 5 parsed_2wwv 1 35 Q78 247 1 247 5 parsed_2wwv 1 36 L79 253 1 253 5 parsed_2wwv 1 37 H80 259 1 259 5 parsed_2wwv 1 38 M85 265 1 265 5 parsed_2wwv 1 39 ; 2. IIB !! IIB active site phi/psi ; 273 1 278 21 parsed_2wwv 1 40 ; side chain F9 ; 325 1 326 4 parsed_2wwv 1 41 S10 331 1 331 5 parsed_2wwv 1 42 M14 335 1 335 5 parsed_2wwv 1 43 S15 339 1 339 5 parsed_2wwv 1 44 T16 342 1 342 5 parsed_2wwv 1 45 S17 347 1 347 5 parsed_2wwv 1 46 L18 351 1 351 5 parsed_2wwv 1 47 L19 357 1 357 5 parsed_2wwv 1 48 V20 363 1 363 5 parsed_2wwv 1 49 S21 368 1 368 5 parsed_2wwv 1 50 K22 372 1 372 5 parsed_2wwv 1 51 R24 376 1 376 5 parsed_2wwv 1 52 E37 381 1 381 5 parsed_2wwv 1 53 Y39 385 1 385 5 parsed_2wwv 1 54 E41 391 1 391 5 parsed_2wwv 1 55 T42 395 1 395 5 parsed_2wwv 1 56 L43 399 1 399 5 parsed_2wwv 1 57 E46 405 1 405 5 parsed_2wwv 1 58 K47 409 1 409 5 parsed_2wwv 1 59 Q59 414 1 414 5 parsed_2wwv 1 60 I60 419 1 419 5 parsed_2wwv 1 61 Y62 426 1 426 5 parsed_2wwv 1 62 M63 432 1 432 5 parsed_2wwv 1 63 S81 438 1 438 5 parsed_2wwv 1 64 L82 442 1 442 5 parsed_2wwv 1 65 Y84 449 1 449 5 parsed_2wwv 1 66 K86 455 1 455 5 parsed_2wwv 1 67 V87 459 1 459 5 parsed_2wwv 1 68 ; 1. IIA as for unphosphorylated complex except active site His76 (His89 in true numbering of IIBChb) H76 ; 467 1 468 5 parsed_2wwv 1 69 "2. IIB active site loop phi/psi" 472 1 472 33 parsed_2wwv 1 70 "3. IIB interfacial side chains: same as for unphosphorylated complex" 516 1 516 70 parsed_2wwv 1 stop_ loop_ _TA_constraint_parse_err.ID _TA_constraint_parse_err.Content _TA_constraint_parse_err.Begin_line _TA_constraint_parse_err.Begin_column _TA_constraint_parse_err.End_line _TA_constraint_parse_err.End_column _TA_constraint_parse_err.Entry_ID _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 1 "B. Torsion angle restraints for unphosphorylated complex." 1 1 1 57 parsed_2wwv 1 2 "C. Torsion angle restraints for phosphoryl transition state" 465 1 465 59 parsed_2wwv 1 3 "D. Calpha/Cbeta chemical shift restraints for active site loop in unphosphorylated complex" 518 1 518 90 parsed_2wwv 1 4 ; assign (resid 8 and name c and segid D) (resid 9 and name n and segid D) (resid 9 and name ca and segid D) (resid 9 and name c and segid D) (resid 10 and name n and segid D) 56.19 41.0 ; 521 1 523 80 parsed_2wwv 1 5 ; assign (resid 9 and name c and segid D) (resid 10 and name n and segid D) (resid 10 and name ca and segid D) (resid 10 and name c and segid D) (resid 11 and name n and segid D) 57.17 65.0 ; 526 1 528 80 parsed_2wwv 1 6 ; assign (resid 10 and name c and segid D) (resid 11 and name n and segid D) (resid 11 and name ca and segid D) (resid 11 and name c and segid D) (resid 12 and name n and segid D) 57.86 63.71 ; 531 1 533 81 parsed_2wwv 1 7 ; assign (resid 11 and name c and segid D) (resid 12 and name n and segid D) (resid 12 and name ca and segid D) (resid 12 and name c and segid D) (resid 13 and name n and segid D) 52.41 19.13 ; 536 1 538 81 parsed_2wwv 1 8 ; assign (resid 12 and name c and segid D) (resid 13 and name n and segid D) (resid 13 and name ca and segid D) (resid 13 and name c and segid D) (resid 14 and name n and segid D) 46.42 0.0 ; 541 1 543 79 parsed_2wwv 1 9 ; assign (resid 13 and name c and segid D) (resid 14 and name n and segid D) (resid 14 and name ca and segid D) (resid 14 and name c and segid D) (resid 15 and name n and segid D) 58.12 32.02 ; 546 1 548 81 parsed_2wwv 1 10 ; assign (resid 14 and name c and segid D) (resid 15 and name n and segid D) (resid 15 and name ca and segid D) (resid 15 and name c and segid D) (resid 16 and name n and segid D) 61.53 62.38 ; 551 1 553 81 parsed_2wwv 1 11 ; assign (resid 15 and name c and segid D) (resid 16 and name n and segid D) (resid 16 and name ca and segid D) (resid 16 and name c and segid D) (resid 17 and name n and segid D) 65.85 68.55 ; 556 1 558 81 parsed_2wwv 1 12 ; assign (resid 8 and name c and segid D) (resid 9 and name n and segid D) (resid 9 and name ca and segid D) (resid 9 and name c and segid D) (resid 10 and name n and segid D) 56.25 43.19 ; 565 1 567 80 parsed_2wwv 1 13 ; assign (resid 10 and name c and segid D) (resid 11 and name n and segid D) (resid 11 and name ca and segid D) (resid 11 and name c and segid D) (resid 12 and name n and segid D) 63.8 63.2 ; 570 1 572 79 parsed_2wwv 1 14 ; assign (resid 11 and name c and segid D) (resid 12 and name n and segid D) (resid 12 and name ca and segid D) (resid 12 and name c and segid D) (resid 13 and name n and segid D) 52.25 19.93 ; 575 1 577 81 parsed_2wwv 1 15 ; assign (resid 12 and name c and segid D) (resid 13 and name n and segid D) (resid 13 and name ca and segid D) (resid 13 and name c and segid D) (resid 14 and name n and segid D) 45.16 0.0 ; 580 1 582 79 parsed_2wwv 1 16 ; assign (resid 13 and name c and segid D) (resid 14 and name n and segid D) (resid 14 and name ca and segid D) (resid 14 and name c and segid D) (resid 15 and name n and segid D) 56.77 34.43 ; 585 1 587 81 parsed_2wwv 1 17 ; assign (resid 14 and name c and segid D) (resid 15 and name n and segid D) (resid 15 and name ca and segid D) (resid 15 and name c and segid D) (resid 16 and name n and segid D) 62.24 62.13 ; 590 1 592 81 parsed_2wwv 1 18 ; assign (resid 15 and name c and segid D) (resid 16 and name n and segid D) (resid 16 and name ca and segid D) (resid 16 and name c and segid D) (resid 17 and name n and segid D) 62.30 69.02 ; 595 1 597 81 parsed_2wwv 1 stop_ save_
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