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 |
|
|
620342 |
5ug5   |
30226 | cing | 2-parsed | STAR | dihedral angle | 24 |
data_5ug5_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5ug5
_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_5ug5 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5ug5
_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 5ug5 "Master copy" parsed_5ug5
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5ug5
_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 5ug5.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5ug5 1
1 5ug5.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 3 parsed_5ug5 1
1 5ug5.mr . . XPLOR/CNS 3 distance NOE simple 456 parsed_5ug5 1
1 5ug5.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 24 parsed_5ug5 1
1 5ug5.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5ug5 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5ug5
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.3 -27.9 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_5ug5 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.9 24.7 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_5ug5 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.2 -49.4 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_5ug5 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.6 -3.8 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_5ug5 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.2 -50.4 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_5ug5 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.4 14.2 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_5ug5 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.4 -62.8 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_5ug5 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.8 33.0 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_5ug5 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.8 -45.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_5ug5 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66.3 158.7 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_5ug5 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.5 -34.5 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_5ug5 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.7 -12.7 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_5ug5 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.8 -46.8 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_5ug5 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.8 -3.8 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_5ug5 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.4 -43.4 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_5ug5 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.1 -20.1 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_5ug5 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.2 -38.2 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_5ug5 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.3 -22.3 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_5ug5 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.2 -44.2 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_5ug5 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.7 -2.1 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_5ug5 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.5 -67.1 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_5ug5 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.7 34.3 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_5ug5 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.3 -56.1 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_5ug5 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41.2 179.4 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_5ug5 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 "error margins are set to conservative default values of double the standard deviation observed in TALOS+, capped at a minimum of +/-20 degree." 2 3 2 153 parsed_5ug5 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
;
# Restraints file 3: design8talos.tbl
# REMARK error margins are set to conservative default values of double the standard deviation observed in TALOS+, capped at a minimum of +/-20 degree.
;
1 1 2 1 parsed_5ug5 1
stop_
save_
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