NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | item_count |
|
|
34929 |
1kqh   |
cing | recoord | 2-parsed | STAR | dihedral angle | 43 |
data_1kqh_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kqh
_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_1kqh 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kqh
_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 1kqh "Master copy" parsed_1kqh
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kqh
_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 1kqh.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kqh 1
1 1kqh.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 18 parsed_1kqh 1
1 1kqh.mr . . XPLOR/CNS 3 distance NOE simple 411 parsed_1kqh 1
1 1kqh.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 43 parsed_1kqh 1
1 1kqh.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kqh 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kqh
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_1kqh 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1kqh 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1kqh 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1kqh 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1kqh 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1kqh 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1kqh 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1kqh 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1kqh 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1kqh 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1kqh 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -220.0 -140.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1kqh 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1kqh 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_1kqh 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1kqh 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1kqh 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1kqh 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1kqh 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1kqh 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1kqh 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1kqh 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1kqh 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1kqh 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1kqh 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1kqh 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1kqh 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1kqh 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1kqh 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 140.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1kqh 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 2 . N . 2 . CA . 2 . CB . 2 . SG parsed_1kqh 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . N . 12 . CA . 12 . CB . 12 . CG parsed_1kqh 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 16 . N . 16 . CA . 16 . CB . 16 . OG parsed_1kqh 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . N . 17 . CA . 17 . CB . 17 . SG parsed_1kqh 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . N . 18 . CA . 18 . CB . 18 . SG parsed_1kqh 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 23 . N . 23 . CA . 23 . CB . 23 . SG parsed_1kqh 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 24 . N . 24 . CA . 24 . CB . 24 . OG parsed_1kqh 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . SG parsed_1kqh 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . N . 27 . CA . 27 . CB . 27 . CG parsed_1kqh 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_1kqh 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_1kqh 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 31 . N . 31 . CA . 31 . CB . 31 . SG parsed_1kqh 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 32 . N . 32 . CA . 32 . CB . 32 . OG parsed_1kqh 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 33 . N . 33 . CA . 33 . CB . 33 . SG parsed_1kqh 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 angles
! Cys 2
;
1 1 3 12 parsed_1kqh 1
2 "! Leu 3" 6 2 6 12 parsed_1kqh 1
3 "! Ala 4" 9 2 9 14 parsed_1kqh 1
4 "! Glu 5" 12 2 12 13 parsed_1kqh 1
5 "! Ala 6" 15 2 15 16 parsed_1kqh 1
6 "! Ala 7" 18 2 18 15 parsed_1kqh 1
7 "! Asp 8" 21 2 21 14 parsed_1kqh 1
8 "! Cys 9" 24 2 24 16 parsed_1kqh 1
9 "! Ser 10" 27 2 27 16 parsed_1kqh 1
10 "! Trp 12" 30 2 30 16 parsed_1kqh 1
11 "! Ser 13" 33 2 33 16 parsed_1kqh 1
12 "! Gly 14" 36 2 36 16 parsed_1kqh 1
13 "! Asp 15" 39 2 39 14 parsed_1kqh 1
14 "! Ser 16" 42 2 42 15 parsed_1kqh 1
15 "! Cys 17" 45 3 45 15 parsed_1kqh 1
16 "! Cys 18" 48 2 48 15 parsed_1kqh 1
17 "! Lys 19" 51 2 51 15 parsed_1kqh 1
18 "! Leu 22" 54 2 54 15 parsed_1kqh 1
19 "! Ser 24" 57 2 57 15 parsed_1kqh 1
20 "! Cys 25" 60 2 60 15 parsed_1kqh 1
21 "! Ile 26" 63 2 63 15 parsed_1kqh 1
22 "! Phe 27" 66 2 66 15 parsed_1kqh 1
23 "! Phe 28" 69 2 69 15 parsed_1kqh 1
24 "! Tyr 29" 72 2 72 15 parsed_1kqh 1
25 "! Cys 31" 75 2 75 15 parsed_1kqh 1
26 "! Ser 32" 78 2 78 15 parsed_1kqh 1
27 "! Arg 34" 81 2 81 17 parsed_1kqh 1
28 "! Lys 36" 84 2 84 17 parsed_1kqh 1
29 "! Gly 37" 87 2 87 17 parsed_1kqh 1
30
;
chi Angles
! Cys 2
;
91 1 93 15 parsed_1kqh 1
31 "! Trp 12" 96 2 96 16 parsed_1kqh 1
32 "! Ser 16" 99 3 99 18 parsed_1kqh 1
33 "! Cys 17" 102 2 102 16 parsed_1kqh 1
34 "! Cys 18" 105 2 105 18 parsed_1kqh 1
35 "! Cys 23" 108 2 108 16 parsed_1kqh 1
36 "! Ser 24" 111 2 111 17 parsed_1kqh 1
37 "! Cys 25" 114 2 114 16 parsed_1kqh 1
38 "! Phe 27" 117 2 117 16 parsed_1kqh 1
39 "! Phe 28" 120 2 120 17 parsed_1kqh 1
40 "! Tyr 29" 123 2 123 15 parsed_1kqh 1
41 "! Cys 31" 126 2 126 18 parsed_1kqh 1
42 "! Ser 32" 129 2 129 16 parsed_1kqh 1
43 "! Cys 33" 132 2 132 18 parsed_1kqh 1
stop_
save_
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