NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
624335 |
5ujh   |
30233 | cing | 2-parsed | STAR | dihedral angle | 39 |
data_5ujh_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5ujh
_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_5ujh 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5ujh
_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 5ujh "Master copy" parsed_5ujh
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5ujh
_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 5ujh.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5ujh 1
1 5ujh.mr . . DYANA/DIANA 2 "dihedral angle" "Not applicable" "Not applicable" 39 parsed_5ujh 1
1 5ujh.mr . . DYANA/DIANA 3 distance NOE simple 0 parsed_5ujh 1
1 5ujh.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5ujh 1
stop_
save_
save_DYANA/DIANA_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5ujh
_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 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.8 -42.0 . . 3 ASP . . . . . . . . . . . . . parsed_5ujh 1
2 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.7 170.6 . . 3 ASP . . . . . . . . . . . . . parsed_5ujh 1
3 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.1 -53.0 . . 6 TYR . . . . . . . . . . . . . parsed_5ujh 1
4 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.9 155.9 . . 6 TYR . . . . . . . . . . . . . parsed_5ujh 1
5 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.3 -58.7 . . 7 THR . . . . . . . . . . . . . parsed_5ujh 1
6 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.4 157.6 . . 7 THR . . . . . . . . . . . . . parsed_5ujh 1
7 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.7 -59.0 . . 8 CYSS . . . . . . . . . . . . . parsed_5ujh 1
8 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.9 177.5 . . 8 CYSS . . . . . . . . . . . . . parsed_5ujh 1
9 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.2 -45.9 . . 9 ARG . . . . . . . . . . . . . parsed_5ujh 1
10 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.1 171.4 . . 9 ARG . . . . . . . . . . . . . parsed_5ujh 1
11 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.8 -49.5 . . 12 GLN . . . . . . . . . . . . . parsed_5ujh 1
12 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.2 157.2 . . 12 GLN . . . . . . . . . . . . . parsed_5ujh 1
13 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.1 -53.4 . . 13 THR . . . . . . . . . . . . . parsed_5ujh 1
14 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.7 159.0 . . 13 THR . . . . . . . . . . . . . parsed_5ujh 1
15 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.5 -51.6 . . 15 ALA . . . . . . . . . . . . . parsed_5ujh 1
16 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.3 160.3 . . 15 ALA . . . . . . . . . . . . . parsed_5ujh 1
17 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.3 -64.6 . . 18 LEU . . . . . . . . . . . . . parsed_5ujh 1
18 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77.5 157.7 . . 18 LEU . . . . . . . . . . . . . parsed_5ujh 1
19 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.6 105.6 . . 20 GLY . . . . . . . . . . . . . parsed_5ujh 1
20 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -21.5 20.3 . . 20 GLY . . . . . . . . . . . . . parsed_5ujh 1
21 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -114.8 -67.4 . . 21 TYR . . . . . . . . . . . . . parsed_5ujh 1
22 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.9 147.0 . . 21 TYR . . . . . . . . . . . . . parsed_5ujh 1
23 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.1 -33.8 . . 22 GLY . . . . . . . . . . . . . parsed_5ujh 1
24 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.0 184.0 . . 22 GLY . . . . . . . . . . . . . parsed_5ujh 1
25 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.5 -29.6 . . 5 VAL . . . . . . . . . . . . . parsed_5ujh 1
26 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77.1 179.4 . . 5 VAL . . . . . . . . . . . . . parsed_5ujh 1
27 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.4 -33.5 . . 14 CYSS . . . . . . . . . . . . . parsed_5ujh 1
28 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.5 189.5 . . 14 CYSS . . . . . . . . . . . . . parsed_5ujh 1
29 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -9.3 . . 16 ARG . . . . . . . . . . . . . parsed_5ujh 1
30 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.2 215.7 . . 16 ARG . . . . . . . . . . . . . parsed_5ujh 1
31 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27.3 87.3 . . 19 HIS . . . . . . . . . . . . . parsed_5ujh 1
32 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.9 60.9 . . 19 HIS . . . . . . . . . . . . . parsed_5ujh 1
33 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 90 . . 17 GLY . . . . . . . . . . . . . parsed_5ujh 1
34 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 23 CYSS . . . . . . . . . . . . . parsed_5ujh 1
35 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 1 CYSS . . . . . . . . . . . . . parsed_5ujh 1
36 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210 -150 . . 8 CYSS . . . . . . . . . . . . . parsed_5ujh 1
37 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 90 . . 14 CYSS . . . . . . . . . . . . . parsed_5ujh 1
38 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210 -150 . . 21 TYR . . . . . . . . . . . . . parsed_5ujh 1
39 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 23 CYSS . . . . . . . . . . . . . parsed_5ujh 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 "Restraints file 1: grn23_6_talosn.aco" 1 1 1 39 parsed_5ujh 1
2 "Phi/Psi Angles From 'Strong' TALOS-N Predictions:" 3 1 3 52 parsed_5ujh 1
3 "error margins are set to conservative default values of double the" 4 1 4 72 parsed_5ujh 1
4 "standard deviation observed in TALOS-N capped at a minimum of +/-20 degree." 5 1 5 80 parsed_5ujh 1
5 "2 PRO PHI -89.1 -49.1" 6 4 6 34 parsed_5ujh 1
6 "2 PRO PSI 114.8 193.2" 7 1 7 34 parsed_5ujh 1
7 "4 PRO PHI -86.1 -46.1" 10 3 10 34 parsed_5ujh 1
8 "4 PRO PSI 127.4 167.4" 11 1 11 33 parsed_5ujh 1
9 "10 PRO PHI -81.2 -41.2" 20 3 20 34 parsed_5ujh 1
10 "10 PRO PSI 123.1 163.1" 21 1 21 34 parsed_5ujh 1
11 "Phi/Psi Angles From 'Generous' TALOS-N Predictions:" 37 1 37 54 parsed_5ujh 1
12 "error margins are set to default values of triple the standard" 38 1 38 67 parsed_5ujh 1
13 "deviation observed in TALOS-N capped at a minimum of +/-30 degree." 39 1 39 71 parsed_5ujh 1
14 "12 GLN PHI -150 -90" 48 1 48 21 parsed_5ujh 1
15 "7 THR PHI -150 -90" 49 1 49 19 parsed_5ujh 1
16 "8 CYSS PHI -90 -30" 50 1 50 19 parsed_5ujh 1
17 "9 ARG PHI -90 -30" 51 1 51 18 parsed_5ujh 1
18 "8 CYSS PSI -70 -50" 52 1 52 19 parsed_5ujh 1
19 "14 CYSS PHI -150 -90" 53 1 53 21 parsed_5ujh 1
20 "11 GLY PHI -180 -20" 54 1 54 21 parsed_5ujh 1
21 "20 GLY PHI 10 90" 56 1 56 17 parsed_5ujh 1
22 "19 HIS PHI -180 -20" 57 1 57 20 parsed_5ujh 1
23 "5 VAL PHI -90 -30" 58 1 58 18 parsed_5ujh 1
24 "6 TYR CHI1 -210 -150" 63 1 63 21 parsed_5ujh 1
stop_
save_
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