NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
42467 |
1ywi   |
6558 | cing | 2-parsed | STAR | dihedral angle | 40 |
data_1ywi_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ywi
_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_1ywi 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ywi
_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 1ywi "Master copy" parsed_1ywi
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ywi
_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 1ywi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ywi 1
1 1ywi.mr . . XPLOR/CNS 2 distance NOE ambi 677 parsed_1ywi 1
1 1ywi.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_1ywi 1
1 1ywi.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1ywi 1
1 1ywi.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ywi 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ywi
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 101 . c . 102 . n . 102 . ca . 102 . c parsed_1ywi 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 102 . n . 102 . ca . 102 . c . 103 . n parsed_1ywi 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 102 . c . 103 . n . 103 . ca . 103 . c parsed_1ywi 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 103 . n . 103 . ca . 103 . c . 104 . n parsed_1ywi 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 103 . c . 104 . n . 104 . ca . 104 . c parsed_1ywi 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 104 . n . 104 . ca . 104 . c . 105 . n parsed_1ywi 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 104 . c . 105 . n . 105 . ca . 105 . c parsed_1ywi 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 105 . n . 105 . ca . 105 . c . 106 . n parsed_1ywi 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 105 . c . 106 . n . 106 . ca . 106 . c parsed_1ywi 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 106 . n . 106 . ca . 106 . c . 107 . n parsed_1ywi 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 106 . c . 107 . n . 107 . ca . 107 . c parsed_1ywi 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 107 . n . 107 . ca . 107 . c . 108 . n parsed_1ywi 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 107 . c . 108 . n . 108 . ca . 108 . c parsed_1ywi 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 108 . n . 108 . ca . 108 . c . 109 . n parsed_1ywi 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 -78.0 . . 108 . c . 109 . n . 109 . ca . 109 . c parsed_1ywi 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149.0 149.0 . . 109 . n . 109 . ca . 109 . c . 110 . n parsed_1ywi 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1ywi 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1ywi 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1ywi 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1ywi 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1ywi 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1ywi 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1ywi 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1ywi 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1ywi 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1ywi 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1ywi 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1ywi 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_1ywi 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_1ywi 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_1ywi 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_1ywi 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_1ywi 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_1ywi 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_1ywi 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_1ywi 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_1ywi 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_1ywi 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_1ywi 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 165 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_1ywi 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
;
Dihedral Restraints
Model dihedral restraints for ligand in PPII helix conformation
;
2 1 4 65 parsed_1ywi 1
2
;
Dihedral restraints from chemical shifts
CSI restraints, converted by ARIA
Phi:
dihedral angle file generated by Csi2Aria.py
CSI derived phi restraint:
;
86 1 92 29 parsed_1ywi 1
3 "CSI derived phi restraint:" 99 1 99 29 parsed_1ywi 1
4 "CSI derived phi restraint:" 106 1 106 29 parsed_1ywi 1
5 "CSI derived phi restraint:" 113 1 113 29 parsed_1ywi 1
6 "CSI derived phi restraint:" 120 1 120 29 parsed_1ywi 1
7 "CSI derived phi restraint:" 127 1 127 29 parsed_1ywi 1
8 "CSI derived phi restraint:" 134 1 134 29 parsed_1ywi 1
9 "CSI derived phi restraint:" 141 1 141 29 parsed_1ywi 1
10 "CSI derived phi restraint:" 148 1 148 29 parsed_1ywi 1
11 "CSI derived phi restraint:" 155 1 155 29 parsed_1ywi 1
12 "CSI derived phi restraint:" 162 1 162 29 parsed_1ywi 1
13 "CSI derived phi restraint:" 169 1 169 29 parsed_1ywi 1
14
;
Psi:
dihedral angle file generated by Csi2Aria.py
CSI derived psi restraint:
;
178 1 182 29 parsed_1ywi 1
15 "CSI derived psi restraint:" 189 1 189 29 parsed_1ywi 1
16 "CSI derived psi restraint:" 196 1 196 29 parsed_1ywi 1
17 "CSI derived psi restraint:" 203 1 203 29 parsed_1ywi 1
18 "CSI derived psi restraint:" 210 1 210 29 parsed_1ywi 1
19 "CSI derived psi restraint:" 217 1 217 29 parsed_1ywi 1
20 "CSI derived psi restraint:" 224 1 224 29 parsed_1ywi 1
21 "CSI derived psi restraint:" 231 1 231 29 parsed_1ywi 1
22 "CSI derived psi restraint:" 238 1 238 29 parsed_1ywi 1
23 "CSI derived psi restraint:" 245 1 245 29 parsed_1ywi 1
24 "CSI derived psi restraint:" 252 1 252 29 parsed_1ywi 1
25 "CSI derived psi restraint:" 259 1 259 29 parsed_1ywi 1
stop_
save_
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