NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
620673 |
5we3   |
30317 | cing | 2-parsed | STAR | entry | full | 55 |
data_5we3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5we3
_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_5we3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5we3
_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 5we3 "Master copy" parsed_5we3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5we3
_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 5we3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5we3 1
1 5we3.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 14 parsed_5we3 1
1 5we3.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 41 parsed_5we3 1
1 5we3.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5we3 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_5we3
_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 06-JUL-17 5WE3
*TITLE SOLUTION NMR STRUCTURE OF PAURTX-3
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: BETA-THERAPHOTOXIN-PS1A;
*COMPND 3 CHAIN: A;
*COMPND 4 SYNONYM: BETA-TRTX-PS1A,PHRIXOTOXIN-3,PAURTX3;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: PARAPHYSA SCROFA;
*SOURCE 4 ORGANISM_COMMON: CHILEAN COPPER TARANTULA;
*SOURCE 5 ORGANISM_TAXID: 269635
*KEYWDS DISULFIDE RICH PEPTIDES, PAIN, RATIONAL DRUG DESIGN, SERUM STABILITY,
*KEYWDS 2 SPIDER VENOM, VOLTAGE-GATED ION CHANNELS, TRIMOLECULAR COMPLEX,
*KEYWDS 3 TOXIN
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR A.J.AGWA,C.I.SCHROEDER
*REVDAT 1 13-SEP-17 5WE3 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5we3
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_5we3 1
2 1 . . . parsed_5we3 1
3 1 . . . parsed_5we3 1
4 1 . . . parsed_5we3 1
5 1 . . . parsed_5we3 1
6 1 . . . parsed_5we3 1
7 1 . . . parsed_5we3 1
8 1 . . . parsed_5we3 1
9 1 . . . parsed_5we3 1
10 1 . . . parsed_5we3 1
11 1 . . . parsed_5we3 1
12 1 . . . parsed_5we3 1
13 1 . . . parsed_5we3 1
14 1 . . . parsed_5we3 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 3 . HN parsed_5we3 1
1 1 2 . . . . . . . . . 15 . O parsed_5we3 1
2 1 1 . . . . . . . . . 3 . N parsed_5we3 1
2 1 2 . . . . . . . . . 15 . O parsed_5we3 1
3 1 1 . . . . . . . . . 6 . HN parsed_5we3 1
3 1 2 . . . . . . . . . 30 . O parsed_5we3 1
4 1 1 . . . . . . . . . 6 . N parsed_5we3 1
4 1 2 . . . . . . . . . 30 . O parsed_5we3 1
5 1 1 . . . . . . . . . 7 . O parsed_5we3 1
5 1 2 . . . . . . . . . 30 . HN parsed_5we3 1
6 1 1 . . . . . . . . . 7 . O parsed_5we3 1
6 1 2 . . . . . . . . . 30 . N parsed_5we3 1
7 1 1 . . . . . . . . . 24 . O parsed_5we3 1
7 1 2 . . . . . . . . . 28 . HN parsed_5we3 1
8 1 1 . . . . . . . . . 24 . O parsed_5we3 1
8 1 2 . . . . . . . . . 28 . N parsed_5we3 1
9 1 1 . . . . . . . . . 22 . HN parsed_5we3 1
9 1 2 . . . . . . . . . 31 . O parsed_5we3 1
10 1 1 . . . . . . . . . 22 . N parsed_5we3 1
10 1 2 . . . . . . . . . 31 . O parsed_5we3 1
11 1 1 . . . . . . . . . 22 . O parsed_5we3 1
11 1 2 . . . . . . . . . 31 . HN parsed_5we3 1
12 1 1 . . . . . . . . . 22 . O parsed_5we3 1
12 1 2 . . . . . . . . . 31 . N parsed_5we3 1
13 1 1 . . . . . . . . . 17 . O parsed_5we3 1
13 1 2 . . . . . . . . . 21 . HN parsed_5we3 1
14 1 1 . . . . . . . . . 17 . O parsed_5we3 1
14 1 2 . . . . . . . . . 21 . N parsed_5we3 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
2 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
3 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
4 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
5 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
6 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
7 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
8 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
9 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
10 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
11 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
12 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
13 1 . . . . . 2.00 0.00 2.00 parsed_5we3 1
14 1 . . . . . 3.00 0.00 3.00 parsed_5we3 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
# Restraints file 1: hbonds.tbl
#Hbonds
;
1 1 2 7 parsed_5we3 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5we3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.6 -49.2 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_5we3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.3 158.9 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_5we3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -119.3 -44.3 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_5we3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126.5 187.1 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_5we3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.8 -87.4 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_5we3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.5 193.1 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_5we3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.1 -9.1 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_5we3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.4 -62.4 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_5we3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -28.9 11.1 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_5we3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.6 -54.6 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_5we3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.9 156.9 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_5we3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -101.4 -41.4 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_5we3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.5 170.9 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_5we3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.8 -69.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_5we3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.1 -43.9 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_5we3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.8 -9.8 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_5we3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.8 -116.6 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_5we3 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.8 160.8 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_5we3 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.3 -64.1 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_5we3 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.9 163.3 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_5we3 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.7 -38.9 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_5we3 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.5 159.9 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_5we3 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.4 -68.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_5we3 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60.0 160.0 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_5we3 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.4 -42.4 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_5we3 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.2 -11.2 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_5we3 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -51.4 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_5we3 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.7 -21.3 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_5we3 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.5 -63.7 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_5we3 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.1 4.9 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_5we3 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -117.7 -44.1 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_5we3 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.7 166.5 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_5we3 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.4 -47.6 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_5we3 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.6 161.6 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_5we3 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.4 -48.4 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_5we3 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60.0 180.0 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_5we3 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -176.0 -116.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG parsed_5we3 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . N . 17 . CA . 17 . CB . 17 . SG parsed_5we3 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . N . 21 . CA . 21 . CB . 21 . CG parsed_5we3 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_5we3 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_5we3 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 2: dihedrals.tbl
#Dihedral angles
;
1 1 2 16 parsed_5we3 1
stop_
save_
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