NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | item_count |
|
|
33228 |
1hx2   |
cing | recoord | 2-parsed | STAR | dihedral angle | 62 |
data_1hx2_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1hx2
_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_1hx2 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1hx2
_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 1hx2 "Master copy" parsed_1hx2
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1hx2
_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 1hx2.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1hx2 1
1 1hx2.mr . . XPLOR/CNS 2 distance NOE simple 836 parsed_1hx2 1
1 1hx2.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 62 parsed_1hx2 1
1 1hx2.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1hx2 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1hx2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_1hx2 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1hx2 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1hx2 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1hx2 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1hx2 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1hx2 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1hx2 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1hx2 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1hx2 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1hx2 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_1hx2 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1hx2 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1hx2 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1hx2 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1hx2 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1hx2 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1hx2 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1hx2 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1hx2 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1hx2 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1hx2 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1hx2 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1hx2 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1hx2 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1hx2 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_1hx2 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_1hx2 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_1hx2 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1hx2 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_1hx2 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_1hx2 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_1hx2 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_1hx2 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . N . 4 . CA . 4 . CB . 4 . SG parsed_1hx2 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 8 . N . 8 . CA . 8 . CB . 8 . CG parsed_1hx2 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_1hx2 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 15 . N . 15 . CA . 15 . CB . 15 . OG parsed_1hx2 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 20 . N . 20 . CA . 20 . CB . 20 . CG parsed_1hx2 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . N . 21 . CA . 21 . CB . 21 . SG parsed_1hx2 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG parsed_1hx2 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . N . 24 . CA . 24 . CB . 24 . CG parsed_1hx2 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1hx2 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_1hx2 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -270.0 -90.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_1hx2 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 34 . N . 34 . CA . 34 . CB . 34 . SG parsed_1hx2 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 35 . N . 35 . CA . 35 . CB . 35 . CG parsed_1hx2 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 58 . N . 58 . CA . 58 . CB . 58 . CG parsed_1hx2 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 58 . N . 58 . CA . 58 . CB . 58 . CG parsed_1hx2 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 38 . N . 38 . CA . 38 . CB . 38 . SG parsed_1hx2 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . N . 40 . CA . 40 . CB . 40 . SG parsed_1hx2 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 41 . N . 41 . CA . 41 . CB . 41 . CG1 parsed_1hx2 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 44 . N . 44 . CA . 44 . CB . 44 . CG parsed_1hx2 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 45 . N . 45 . CA . 45 . CB . 45 . CG1 parsed_1hx2 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 46 . N . 46 . CA . 46 . CB . 46 . CG parsed_1hx2 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 48 . N . 48 . CA . 48 . CB . 48 . OG parsed_1hx2 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 50 . N . 50 . CA . 50 . CB . 50 . CG parsed_1hx2 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 51 . N . 51 . CA . 51 . CB . 51 . OG parsed_1hx2 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 54 . N . 54 . CA . 54 . CB . 54 . SG parsed_1hx2 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 55 . N . 55 . CA . 55 . CB . 55 . CG1 parsed_1hx2 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 56 . N . 56 . CA . 56 . CB . 56 . CG parsed_1hx2 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 58 . N . 58 . CA . 58 . CB . 58 . OG parsed_1hx2 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 60 . N . 60 . CA . 60 . CB . 60 . SG parsed_1hx2 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
! Phe 2
;
1 1 3 12 parsed_1hx2 1
2 "! Val 3" 6 2 6 12 parsed_1hx2 1
3 "! Cys 4" 9 2 9 14 parsed_1hx2 1
4 "! Gln 8" 12 2 12 13 parsed_1hx2 1
5 "! Thr 9" 15 2 15 15 parsed_1hx2 1
6 "! Phe 10" 18 2 18 15 parsed_1hx2 1
7 "! Gln 11" 21 2 21 15 parsed_1hx2 1
8 "! Thr 12" 24 2 24 15 parsed_1hx2 1
9 "! Ala 14" 30 3 30 17 parsed_1hx2 1
10 "! Ser 15" 33 2 33 14 parsed_1hx2 1
11 "! Ser 16" 36 2 36 15 parsed_1hx2 1
12 "! Cys 17" 39 3 39 15 parsed_1hx2 1
13 "! Thr 20" 42 2 42 15 parsed_1hx2 1
14 "! Cys 21" 45 2 45 15 parsed_1hx2 1
15 "! Thr 23" 48 2 48 15 parsed_1hx2 1
16 "! Leu 27" 51 2 51 15 parsed_1hx2 1
17 "! Val 28" 54 2 54 15 parsed_1hx2 1
18 "! Leu 29" 57 1 57 14 parsed_1hx2 1
19 "! Cys 30" 60 2 60 15 parsed_1hx2 1
20 "! Asp 31" 63 2 63 15 parsed_1hx2 1
21 "! Lys 32" 66 2 66 15 parsed_1hx2 1
22 "! Gln 36" 69 1 69 16 parsed_1hx2 1
23 "! Arg 37" 72 2 72 15 parsed_1hx2 1
24 "! Cys 38" 75 2 75 15 parsed_1hx2 1
25 "! Ser 42" 78 2 78 15 parsed_1hx2 1
26 "! Val 45" 81 3 81 16 parsed_1hx2 1
27 "! Lys 49" 84 3 84 16 parsed_1hx2 1
28 "! Asp 50" 87 3 87 16 parsed_1hx2 1
29 "! Ser 51" 90 3 90 16 parsed_1hx2 1
30 "! Ser 52" 93 2 93 14 parsed_1hx2 1
31 "! Glu 53" 96 3 96 16 parsed_1hx2 1
32 "! Cys 54" 99 3 99 17 parsed_1hx2 1
33 "! Lys 59" 102 3 102 16 parsed_1hx2 1
34
;
chi angles
! Cys 4
;
108 1 109 12 parsed_1hx2 1
35 "! Gln 8" 112 2 112 13 parsed_1hx2 1
36 "! Phe 10" 115 2 115 14 parsed_1hx2 1
37 "! Ser 15" 118 2 118 14 parsed_1hx2 1
38 "! Thr 20" 121 2 121 14 parsed_1hx2 1
39 "! Cys 21" 124 1 124 13 parsed_1hx2 1
40 "! Thr 23" 127 2 127 15 parsed_1hx2 1
41 "! Arg 24" 130 4 130 16 parsed_1hx2 1
42 "! Asn 25" 133 2 133 14 parsed_1hx2 1
43 "! Lys 26" 136 2 136 14 parsed_1hx2 1
44 "! Leu 29" 139 2 139 14 parsed_1hx2 1
45 "! Cys 34" 142 2 142 14 parsed_1hx2 1
46 "! Asn 35" 145 2 145 14 parsed_1hx2 1
47 "! Arg 36" 148 2 148 14 parsed_1hx2 1
48 "! Arg 37" 151 2 151 14 parsed_1hx2 1
49 "! Cys 38" 154 2 154 14 parsed_1hx2 1
50 "! Cys 40" 157 2 157 14 parsed_1hx2 1
51 "! Ile 41" 160 2 160 14 parsed_1hx2 1
52 "! Thr 44" 163 4 163 16 parsed_1hx2 1
53 "! Val 45" 166 3 166 15 parsed_1hx2 1
54 "! Leu 46" 169 2 169 14 parsed_1hx2 1
55 "! Ser 48" 172 3 172 15 parsed_1hx2 1
56 "! Asp 50" 175 4 175 16 parsed_1hx2 1
57 "! Ser 51" 178 2 178 14 parsed_1hx2 1
58 "! Cys 54" 181 2 181 14 parsed_1hx2 1
59 "! Val 55" 184 2 184 14 parsed_1hx2 1
60 "! His 56" 187 2 187 14 parsed_1hx2 1
61 "! Ser 58" 190 2 190 14 parsed_1hx2 1
62 "! Cys 60" 193 2 193 17 parsed_1hx2 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
;
assign (resid 12 and name C ) (resid 13 and name N)
(resid 13 and name CA) (resid 13 and name C 1 -120.0 40.0 2
;
28 2 29 78 parsed_1hx2 1
stop_
save_
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