NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
50795 |
2k3c   |
15747 | cing | 2-parsed | STAR | dihedral angle | 27 |
data_2k3c_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2k3c
_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_2k3c 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2k3c
_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 2k3c "Master copy" parsed_2k3c
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2k3c
_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 2k3c.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k3c 1
1 2k3c.mr . . XPLOR/CNS 2 distance NOE simple 1302 parsed_2k3c 1
1 2k3c.mr . . XPLOR/CNS 3 distance NOE ambi 42 parsed_2k3c 1
1 2k3c.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 27 parsed_2k3c 1
1 2k3c.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k3c 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2k3c
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2k3c 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_2k3c 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2k3c 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_2k3c 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2k3c 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2k3c 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2k3c 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2k3c 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2k3c 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2k3c 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2k3c 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2k3c 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2k3c 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2k3c 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2k3c 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2k3c 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2k3c 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2k3c 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2k3c 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2k3c 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2k3c 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2k3c 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2k3c 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2k3c 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2k3c 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2k3c 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2k3c 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
;
phi_psi dihedral restraints
4-8
4
;
1 1 3 3 parsed_2k3c 1
2 5 8 1 8 3 parsed_2k3c 1
3 6 13 1 13 9 parsed_2k3c 1
4 7 18 1 18 3 parsed_2k3c 1
5 8 23 1 23 3 parsed_2k3c 1
6
;
11
assign (resid 10 and name C ) (resid 11 and name N )
(resid 11 and name CA ) (resid 11 and name C ) 1.0 -60 30 2
;
28 1 30 72 parsed_2k3c 1
7 13 33 1 33 4 parsed_2k3c 1
8 15 38 1 38 4 parsed_2k3c 1
9
;
assign (resid 15 and name N ) (resid 15 and name CA )
(resid 15 and name C ) (resid 16 and name N ) 1.0 -40 40 2
17-23
17
;
41 1 44 4 parsed_2k3c 1
10 18 49 1 49 4 parsed_2k3c 1
11 19 54 1 54 4 parsed_2k3c 1
12
;
20
assign (resid 19 and name C ) (resid 20 and name N )
(resid 20 and name CA ) (resid 20 and name C ) 1.0 -60 30 2
;
59 1 61 72 parsed_2k3c 1
13 21 64 1 64 4 parsed_2k3c 1
14 22 69 1 69 5 parsed_2k3c 1
15 23 74 1 74 6 parsed_2k3c 1
16 "no restraints after residue 23; see excel file for details" 79 1 79 65 parsed_2k3c 1
stop_
save_
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