NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
29270 |
1aou   |
cing | 2-parsed | STAR | dihedral angle | 39 |
data_1aou_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1aou
_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_1aou 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1aou
_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 1aou "Master copy" parsed_1aou
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1aou
_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 1aou.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1aou 1
1 1aou.mr . . XPLOR/CNS 2 distance NOE simple 1400 parsed_1aou 1
1 1aou.mr . . XPLOR/CNS 3 distance NOE ambi 105 parsed_1aou 1
1 1aou.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 64 parsed_1aou 1
1 1aou.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 39 parsed_1aou 1
1 1aou.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1aou 1
1 1aou.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1aou 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1aou
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . fSH2 1 . C fSH2 2 . N fSH2 2 . CA fSH2 2 . C parsed_1aou 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 2 . C fSH2 3 . N fSH2 3 . CA fSH2 3 . C parsed_1aou 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 13 . C fSH2 14 . N fSH2 14 . CA fSH2 14 . C parsed_1aou 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 14 . C fSH2 15 . N fSH2 15 . CA fSH2 15 . C parsed_1aou 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 15 . C fSH2 16 . N fSH2 16 . CA fSH2 16 . C parsed_1aou 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 16 . C fSH2 17 . N fSH2 17 . CA fSH2 17 . C parsed_1aou 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 17 . C fSH2 18 . N fSH2 18 . CA fSH2 18 . C parsed_1aou 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 18 . C fSH2 19 . N fSH2 19 . CA fSH2 19 . C parsed_1aou 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 19 . C fSH2 20 . N fSH2 20 . CA fSH2 20 . C parsed_1aou 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 20 . C fSH2 21 . N fSH2 21 . CA fSH2 21 . C parsed_1aou 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 27 . C fSH2 28 . N fSH2 28 . CA fSH2 28 . C parsed_1aou 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 29 . C fSH2 30 . N fSH2 30 . CA fSH2 30 . C parsed_1aou 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 32 . C fSH2 33 . N fSH2 33 . CA fSH2 33 . C parsed_1aou 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 39 . C fSH2 40 . N fSH2 40 . CA fSH2 40 . C parsed_1aou 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 41 . C fSH2 42 . N fSH2 42 . CA fSH2 42 . C parsed_1aou 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 42 . C fSH2 43 . N fSH2 43 . CA fSH2 43 . C parsed_1aou 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 43 . C fSH2 44 . N fSH2 44 . CA fSH2 44 . C parsed_1aou 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 48 . C fSH2 49 . N fSH2 49 . CA fSH2 49 . C parsed_1aou 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 51 . C fSH2 52 . N fSH2 52 . CA fSH2 52 . C parsed_1aou 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 52 . C fSH2 53 . N fSH2 53 . CA fSH2 53 . C parsed_1aou 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 55 . C fSH2 56 . N fSH2 56 . CA fSH2 56 . C parsed_1aou 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 57 . C fSH2 58 . N fSH2 58 . CA fSH2 58 . C parsed_1aou 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 58 . C fSH2 59 . N fSH2 59 . CA fSH2 59 . C parsed_1aou 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 59 . C fSH2 60 . N fSH2 60 . CA fSH2 60 . C parsed_1aou 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 60 . C fSH2 61 . N fSH2 61 . CA fSH2 61 . C parsed_1aou 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 62 . C fSH2 63 . N fSH2 63 . CA fSH2 63 . C parsed_1aou 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 64 . C fSH2 65 . N fSH2 65 . CA fSH2 65 . C parsed_1aou 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 66 . C fSH2 67 . N fSH2 67 . CA fSH2 67 . C parsed_1aou 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 77 . C fSH2 78 . N fSH2 78 . CA fSH2 78 . C parsed_1aou 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 78 . C fSH2 79 . N fSH2 79 . CA fSH2 79 . C parsed_1aou 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 80 . C fSH2 81 . N fSH2 81 . CA fSH2 81 . C parsed_1aou 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 82 . C fSH2 83 . N fSH2 83 . CA fSH2 83 . C parsed_1aou 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 84 . C fSH2 85 . N fSH2 85 . CA fSH2 85 . C parsed_1aou 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 87 . C fSH2 88 . N fSH2 88 . CA fSH2 88 . C parsed_1aou 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 89 . C fSH2 90 . N fSH2 90 . CA fSH2 90 . C parsed_1aou 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 92 . C fSH2 93 . N fSH2 93 . CA fSH2 93 . C parsed_1aou 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . fSH2 95 . C fSH2 96 . N fSH2 96 . CA fSH2 96 . C parsed_1aou 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100 -20 . fSH2 96 . C fSH2 97 . N fSH2 97 . CA fSH2 97 . C parsed_1aou 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . fSH2 104 . C fSH2 105 . N fSH2 105 . CA fSH2 105 . C parsed_1aou 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
;
bG
dihedral angle restraints generated from
fsh2_exp_dihe.txt
;
1 1 3 19 parsed_1aou 1
2 "PHI residue I144 4.5" 8 1 8 1 parsed_1aou 1
3 "PHI residue Q145 4.3" 12 1 12 1 parsed_1aou 1
4 "PHI residue R156 3.0" 16 1 16 1 parsed_1aou 1
5 "PHI residue K157 4.7" 20 1 20 1 parsed_1aou 1
6 "PHI residue D158 4.9" 24 1 24 1 parsed_1aou 1
7 "PHI residue A159 4.1" 28 1 28 1 parsed_1aou 1
8 "PHI residue E160 5.0" 32 1 32 1 parsed_1aou 1
9 "PHI residue R161 3.7" 36 1 36 1 parsed_1aou 1
10 "PHI residue Q162 3.4" 40 1 40 1 parsed_1aou 1
11 "PHI residue L163 5.0" 44 1 44 1 parsed_1aou 1
12 "PHI residue R170 4.8" 48 1 48 1 parsed_1aou 1
13 "PHI residue T172 5.4" 52 1 52 1 parsed_1aou 1
14 "PHI residue I175 8.3" 56 1 56 1 parsed_1aou 1
15 "PHI residue K182 4.2" 60 1 60 1 parsed_1aou 1
16 "PHI residue A184 8.6" 64 1 64 1 parsed_1aou 1
17 "PHI residue Y185 8.6" 68 1 68 1 parsed_1aou 1
18 "PHI residue S186 8.9" 72 1 72 1 parsed_1aou 1
19 "PHI residue D191 8.8" 76 1 76 1 parsed_1aou 1
20 "PHI residue D194 5.0" 80 1 80 1 parsed_1aou 1
21 "PHI residue M195 8.4" 84 1 84 1 parsed_1aou 1
22 "PHI residue D198 4.9" 88 1 88 1 parsed_1aou 1
23 "PHI residue V200 8.6" 92 1 92 1 parsed_1aou 1
24 "PHI residue K201 8.8" 96 1 96 1 parsed_1aou 1
25 "PHI residue H202 9.2" 100 1 100 1 parsed_1aou 1
26 "PHI residue Y203 8.7" 104 1 104 1 parsed_1aou 1
27 "PHI residue I205 9.4" 108 1 108 1 parsed_1aou 1
28 "PHI residue K207 8.0" 112 1 112 1 parsed_1aou 1
29 "PHI residue D209 2.9" 116 1 116 1 parsed_1aou 1
30 "PHI residue Q220 8.0" 120 1 120 1 parsed_1aou 1
31 "PHI residue F221 9.3" 124 1 124 1 parsed_1aou 1
32 "PHI residue T223 8.2" 128 1 128 1 parsed_1aou 1
33 "PHI residue Q225 3.7" 132 1 132 1 parsed_1aou 1
34 "PHI residue L227 4.7" 136 1 136 1 parsed_1aou 1
35 "PHI residue H230 4.4" 140 1 140 1 parsed_1aou 1
36 "PHI residue S232 5.4" 144 1 144 1 parsed_1aou 1
37 "PHI residue A235 2.9" 148 1 148 1 parsed_1aou 1
38 "PHI residue L238 9.9" 152 1 152 1 parsed_1aou 1
39 "PHI residue S239 5.0" 156 1 156 1 parsed_1aou 1
40 "PHI residue H247 4.8" 160 1 160 1 parsed_1aou 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
;
5 1 6 10 parsed_1aou 1
stop_
save_
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