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 |
|
|
635865 |
6ckd   |
30419 | cing | 2-parsed | STAR | entry | full | 17 |
data_6ckd_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6ckd
_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_6ckd 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6ckd
_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 6ckd "Master copy" parsed_6ckd
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6ckd
_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 6ckd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6ckd 1
1 6ckd.mr . . DYANA/DIANA 2 "dihedral angle" "Not applicable" "Not applicable" 17 parsed_6ckd 1
1 6ckd.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6ckd 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_6ckd
_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 TOXIN 27-FEB-18 6CKD
*TITLE STRUCTURE OF A NEW SHKT PEPTIDE FROM THE SEA ANEMONE OULACTIS SP:
*TITLE 2 OSPTX2A-P1
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: OSPTX2A-P1;
*COMPND 3 CHAIN: A
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: OULACTIS;
*SOURCE 3 ORGANISM_TAXID: 308031
*KEYWDS OSPTX2A; CYSTEINE-RICH PEPTIDE; NMR SPECTROSCOPY; STRUCTURE; ISOMERS;
*KEYWDS 2 KV CHANNEL, TOXIN
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR P.SUNANDA,B.KRISHNARJUNA,R.S.NORTON
*REVDAT 1 27-FEB-19 6CKD 0
;
save_
save_DYANA/DIANA_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6ckd
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 32 THR . . . . . . . . . . . . . parsed_6ckd 1
2 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 11 CYSS . . . . . . . . . . . . . parsed_6ckd 1
3 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 -160 . . 3 LYS . . . . . . . . . . . . . parsed_6ckd 1
4 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 -160 . . 5 VAL . . . . . . . . . . . . . parsed_6ckd 1
5 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 15 LYS . . . . . . . . . . . . . parsed_6ckd 1
6 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 14 ALA . . . . . . . . . . . . . parsed_6ckd 1
7 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 16 SER . . . . . . . . . . . . . parsed_6ckd 1
8 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 -160 . . 31 ILE . . . . . . . . . . . . . parsed_6ckd 1
9 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40 -90 . . 27 ARG . . . . . . . . . . . . . parsed_6ckd 1
10 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 28 ASN . . . . . . . . . . . . . parsed_6ckd 1
11 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 19 ASN . . . . . . . . . . . . . parsed_6ckd 1
12 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 33 CYSS . . . . . . . . . . . . . parsed_6ckd 1
13 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 20 CYSS . . . . . . . . . . . . . parsed_6ckd 1
14 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 4 ASP . . . . . . . . . . . . . parsed_6ckd 1
15 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 25 TYR . . . . . . . . . . . . . parsed_6ckd 1
16 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 29 CYSS . . . . . . . . . . . . . parsed_6ckd 1
17 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 -120 . . 36 CYSS . . . . . . . . . . . . . parsed_6ckd 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: osptx2ap1.aco" 1 1 1 34 parsed_6ckd 1
2 "From 3Jna" 2 1 2 11 parsed_6ckd 1
3 "20 CYSS PHI -40 -90" 5 3 5 29 parsed_6ckd 1
4 "From Talos+" 16 1 16 13 parsed_6ckd 1
5 "2 CYSS PHI -156.6 -88.7" 17 4 17 35 parsed_6ckd 1
6 "2 CYSS PSI 133.1 173.1" 18 4 18 35 parsed_6ckd 1
7 "4 SER PHI -124.0 -60.1" 19 4 19 34 parsed_6ckd 1
8 "4 SER PSI -58.5 21.5" 20 4 20 34 parsed_6ckd 1
9 "6 PRO PHI -78.9 -37.1" 21 4 21 34 parsed_6ckd 1
10 "6 PRO PSI -45.4 -5.4" 22 4 22 34 parsed_6ckd 1
11 "7 ARG+ PHI -119.1 -62.4" 23 4 23 35 parsed_6ckd 1
12 "7 ARG+ PSI -39.8 28.7" 24 4 24 35 parsed_6ckd 1
13 "8 CYSS PHI -147.8 -84.5" 25 4 25 35 parsed_6ckd 1
14 "8 CYSS PSI 95.5 209.2" 26 4 26 35 parsed_6ckd 1
15 "9 ARG+ PHI -97.8 -57.8" 27 4 27 35 parsed_6ckd 1
16 "9 ARG+ PSI 123.0 163.0" 28 4 28 35 parsed_6ckd 1
17 "11 ARG+ PHI -137.7 -43.6" 29 3 29 35 parsed_6ckd 1
18 "11 ARG+ PSI 111.6 168.3" 30 3 30 35 parsed_6ckd 1
19 CHI1 33 1 33 6 parsed_6ckd 1
20 "12 ASP CHI1 120 240" 47 1 47 33 parsed_6ckd 1
21 PREDATOR 49 1 49 9 parsed_6ckd 1
stop_
save_
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