NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
145038 |
2kdr   |
16122 | cing | 2-parsed | STAR | dihedral angle | 50 |
data_2kdr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kdr
_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_2kdr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kdr
_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 2kdr "Master copy" parsed_2kdr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kdr
_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 2kdr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kdr 1
1 2kdr.mr . . XPLOR/CNS 2 distance NOE simple 163 parsed_2kdr 1
1 2kdr.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 50 parsed_2kdr 1
1 2kdr.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kdr 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kdr
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.4 -52.6 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2kdr 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.9 -31.1 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_2kdr 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.6 -56.2 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2kdr 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.3 -40.5 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_2kdr 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.8 -59.2 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2kdr 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.1 -34.7 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_2kdr 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.5 -59.9 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2kdr 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.1 -36.7 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2kdr 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.5 -54.3 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2kdr 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.5 -40.9 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2kdr 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.6 -59.2 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2kdr 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -39.4 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2kdr 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.0 -55.6 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2kdr 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.8 -34.2 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2kdr 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.8 -57.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2kdr 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.5 -40.9 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_2kdr 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.7 -55.9 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2kdr 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.1 -41.5 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2kdr 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.5 -58.9 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2kdr 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.1 -33.1 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2kdr 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.3 -58.3 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2kdr 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.6 -33.6 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2kdr 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.5 -59.7 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2kdr 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.7 -36.1 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2kdr 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.1 -53.9 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2kdr 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.6 -41.6 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2kdr 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.3 -55.5 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2kdr 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.6 -42.6 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2kdr 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.8 -60.8 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2kdr 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.9 -39.7 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2kdr 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.0 -56.4 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2kdr 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.0 -41.2 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2kdr 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.9 -54.9 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2kdr 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.4 -37.8 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2kdr 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.8 -56.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2kdr 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.8 -41.0 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2kdr 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.1 -58.3 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2kdr 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.5 -32.7 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2kdr 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.6 -61.6 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2kdr 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.8 -37.6 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2kdr 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.8 -57.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2kdr 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.8 -34.2 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2kdr 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.0 -55.2 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2kdr 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.1 -40.1 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2kdr 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.4 -58.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2kdr 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.6 -35.2 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2kdr 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.2 -58.2 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2kdr 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.2 -25.8 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2kdr 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.4 -63.8 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2kdr 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 -29.2 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2kdr 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
;
=======================================================
== Generation automatique des fichiers X-PLOR ==
== (c) IBCP-CNRS UPR 412, Lyon ==
=======================================================
;
1 1 5 2 parsed_2kdr 1
2
;
Angles Phi et Psi
3A
;
9 1 13 4 parsed_2kdr 1
3 4A 18 1 18 4 parsed_2kdr 1
4 5A 23 1 23 4 parsed_2kdr 1
5 6R 28 1 28 4 parsed_2kdr 1
6 7V 33 1 33 4 parsed_2kdr 1
7 8T 38 1 38 4 parsed_2kdr 1
8 9A 43 1 43 4 parsed_2kdr 1
9 10I 48 1 48 5 parsed_2kdr 1
10 11L 53 1 53 5 parsed_2kdr 1
11 12S 58 1 58 5 parsed_2kdr 1
12 13S 63 1 63 5 parsed_2kdr 1
13 14L 68 1 68 5 parsed_2kdr 1
14 15T 73 1 73 5 parsed_2kdr 1
15 16V 78 1 78 5 parsed_2kdr 1
16 17T 83 1 83 5 parsed_2kdr 1
17 18Q 88 1 88 5 parsed_2kdr 1
18 19L 93 1 93 5 parsed_2kdr 1
19 20L 98 1 98 5 parsed_2kdr 1
20 21R 103 1 103 5 parsed_2kdr 1
21 22R 108 1 108 5 parsed_2kdr 1
22 23L 113 1 113 5 parsed_2kdr 1
23 24H 118 1 118 5 parsed_2kdr 1
24 25Q 123 1 123 5 parsed_2kdr 1
25 26W 128 1 128 5 parsed_2kdr 1
26 27I 133 1 133 5 parsed_2kdr 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 dihedral reset
!
nassign= 2000
;
6 1 8 14 parsed_2kdr 1
2 end 139 1 139 3 parsed_2kdr 1
stop_
save_
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