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 | subtype | item_count |
|
|
612709 |
5x3l   |
36057 | cing | 2-parsed | STAR | entry | full | 32 |
data_5x3l_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5x3l
_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_5x3l 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5x3l
_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 5x3l "Master copy" parsed_5x3l
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5x3l
_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 5x3l.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5x3l 1
1 5x3l.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 32 parsed_5x3l 1
1 5x3l.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5x3l 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_5x3l
_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 06-FEB-17 5X3L
*TITLE SOLUTION STRUCTURE OF A NOVEL ANTIMICROBIAL PEPTIDE, P1, FROM JUMPER
*TITLE 2 ANT MYRMECIA PILOSULA
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PILOSULIN-1;
*COMPND 3 CHAIN: A;
*COMPND 4 FRAGMENT: CRITICAL FOR CYTOTOXIC ACTIVITY DOMAIN, UNP RESIDUES 57-76;
*COMPND 5 SYNONYM: ALLERGEN MYR P I,MAJOR ALLERGEN MYR P 1;
*COMPND 6 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: MYRMECIA PILOSULA;
*SOURCE 4 ORGANISM_COMMON: JACK JUMPER ANT;
*SOURCE 5 ORGANISM_TAXID: 13618
*KEYWDS CNS, MOLMOL, ANTIMICROBIAL PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR T.-S.TSENG,C.CHEN
*REVDAT 1 15-FEB-17 5X3L 0
;
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5x3l
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.7 -41.7 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_5x3l 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.7 -19.7 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_5x3l 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -45.9 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_5x3l 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.5 -21.5 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_5x3l 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.6 -41.6 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_5x3l 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.8 -25.8 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_5x3l 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.6 -42.6 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_5x3l 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.7 -19.7 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_5x3l 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.7 -46.7 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_5x3l 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.5 -19.5 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_5x3l 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.7 -42.7 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_5x3l 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.2 -16.6 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_5x3l 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.4 -43.4 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_5x3l 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.0 -22.0 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_5x3l 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.3 -48.3 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_5x3l 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.7 -17.1 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_5x3l 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.2 -45.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_5x3l 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 -19.0 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_5x3l 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.0 -32.8 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_5x3l 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.4 -1.0 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_5x3l 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.7 -31.7 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_5x3l 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.6 -8.6 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_5x3l 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.8 -44.6 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_5x3l 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.0 24.2 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_5x3l 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.3 -36.3 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_5x3l 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.5 -19.9 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_5x3l 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.7 -83.7 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_5x3l 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.4 192.0 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_5x3l 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.7 -44.1 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_5x3l 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131.7 177.1 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_5x3l 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.9 -39.9 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_5x3l 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.0 5.8 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_5x3l 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_5x3l 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 1: Plio_talos_3.tab
# 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_5x3l 1
stop_
save_
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