NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
36531 |
1npq   |
5738 | cing | 2-parsed | STAR | dihedral angle | 62 |
data_1npq_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1npq
_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_1npq 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1npq
_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 1npq "Master copy" parsed_1npq
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1npq
_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 1npq.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1npq 1
1 1npq.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 3 distance NOE simple 590 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 4 distance NOE ambi 448 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 5 distance NOE ambi 126 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 58 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 62 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1npq 1
1 1npq.mr . . XPLOR/CNS 9 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1npq 1
1 1npq.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1npq 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1npq
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 7
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105 199 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_1npq 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_1npq 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81 -1 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_1npq 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_1npq 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83 -3 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_1npq 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83 -3 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_1npq 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_1npq 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_1npq 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76 4 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_1npq 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107 197 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_1npq 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_1npq 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82 -2 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_1npq 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82 -2 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_1npq 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_1npq 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_1npq 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85 -5 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_1npq 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77 3 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_1npq 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82 -2 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_1npq 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_1npq 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81 -1 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_1npq 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_1npq 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74 6 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_1npq 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76 4 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_1npq 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76 6 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_1npq 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 220.0 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_1npq 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96 176 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_1npq 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 210 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_1npq 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76 4 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_1npq 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_1npq 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_1npq 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81 -1 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_1npq 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_1npq 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_1npq 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86 -6 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_1npq 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_1npq 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70 10 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_1npq 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109 189 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_1npq 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108 188 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_1npq 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 210 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_1npq 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83 -3 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_1npq 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 57 . N . 57 . CA . 57 . C . 58 . N parsed_1npq 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82 -2 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_1npq 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81 -1 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_1npq 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 60 . N . 60 . CA . 60 . C . 61 . N parsed_1npq 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 61 . N . 61 . CA . 61 . C . 62 . N parsed_1npq 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81 -1 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_1npq 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_1npq 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 80.0 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_1npq 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52 28 . . 70 . N . 70 . CA . 70 . C . 71 . N parsed_1npq 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115 195 . . 72 . N . 72 . CA . 72 . C . 73 . N parsed_1npq 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86 166 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_1npq 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125 205 . . 74 . N . 74 . CA . 74 . C . 75 . N parsed_1npq 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 76 . N . 76 . CA . 76 . C . 77 . N parsed_1npq 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78 2 . . 77 . N . 77 . CA . 77 . C . 78 . N parsed_1npq 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86 -6 . . 78 . N . 78 . CA . 78 . C . 79 . N parsed_1npq 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83 -3 . . 79 . N . 79 . CA . 79 . C . 80 . N parsed_1npq 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 80 . N . 80 . CA . 80 . C . 81 . N parsed_1npq 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 82 . N . 82 . CA . 82 . C . 83 . N parsed_1npq 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84 -4 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_1npq 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79 1 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_1npq 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67 13 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_1npq 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 80.0 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_1npq 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 and psi dihedral restraint file generated by Talos2Aria.py
TALOS filename:
finalpred.tab
settings: min phiError=None, min psiError=30, errorFactor=2.0
Talos derived psi restraint:
;
1 1 9 31 parsed_1npq 1
2 "Talos derived psi restraint:" 16 1 16 31 parsed_1npq 1
3 "Talos derived psi restraint:" 23 1 23 31 parsed_1npq 1
4 "Talos derived psi restraint:" 30 1 30 31 parsed_1npq 1
5 "Talos derived psi restraint:" 37 1 37 31 parsed_1npq 1
6 "Talos derived psi restraint:" 44 1 44 31 parsed_1npq 1
7 "Talos derived psi restraint:" 51 1 51 31 parsed_1npq 1
8 "Talos derived psi restraint:" 58 1 58 31 parsed_1npq 1
9 "Talos derived psi restraint:" 65 1 65 31 parsed_1npq 1
10 "Talos derived psi restraint:" 72 1 72 31 parsed_1npq 1
11 "Talos derived psi restraint:" 79 1 79 31 parsed_1npq 1
12 "Talos derived psi restraint:" 86 1 86 31 parsed_1npq 1
13 "Talos derived psi restraint:" 93 1 93 31 parsed_1npq 1
14 "Talos derived psi restraint:" 100 1 100 31 parsed_1npq 1
15 "Talos derived psi restraint:" 107 1 107 31 parsed_1npq 1
16 "Talos derived psi restraint:" 114 1 114 31 parsed_1npq 1
17 "Talos derived psi restraint:" 121 1 121 31 parsed_1npq 1
18 "Talos derived psi restraint:" 128 1 128 31 parsed_1npq 1
19 "Talos derived psi restraint:" 135 1 135 31 parsed_1npq 1
20 "Talos derived psi restraint:" 142 1 142 31 parsed_1npq 1
21 "Talos derived psi restraint:" 149 1 149 31 parsed_1npq 1
22 "Talos derived psi restraint:" 156 1 156 31 parsed_1npq 1
23 "Talos derived psi restraint:" 163 1 163 31 parsed_1npq 1
24 "Talos derived psi restraint:" 170 1 170 31 parsed_1npq 1
25 "experimental restraint" 177 1 177 24 parsed_1npq 1
26 "Talos derived psi restraint:" 182 1 182 31 parsed_1npq 1
27 "Talos derived psi restraint:" 189 1 189 31 parsed_1npq 1
28 "Talos derived psi restraint:" 196 1 196 31 parsed_1npq 1
29 "Talos derived psi restraint:" 203 1 203 31 parsed_1npq 1
30 "Talos derived psi restraint:" 210 1 210 31 parsed_1npq 1
31 "Talos derived psi restraint:" 217 1 217 31 parsed_1npq 1
32 "Talos derived psi restraint:" 224 1 224 31 parsed_1npq 1
33 "Talos derived psi restraint:" 231 1 231 31 parsed_1npq 1
34 "Talos derived psi restraint:" 238 1 238 31 parsed_1npq 1
35 "Talos derived psi restraint:" 245 1 245 31 parsed_1npq 1
36 "Talos derived psi restraint:" 252 1 252 31 parsed_1npq 1
37 "Talos derived psi restraint:" 259 1 259 31 parsed_1npq 1
38
;
Talos derived psi restraint:
assign (resid 52 and name N)
(resid 52 and name CA)
(resid 52 and name C)
(resid 53 and name N)
1.0 125 47 2
Talos derived psi restraint:
;
266 1 273 31 parsed_1npq 1
39 "Talos derived psi restraint:" 280 1 280 31 parsed_1npq 1
40 "Talos derived psi restraint:" 287 1 287 31 parsed_1npq 1
41 "Talos derived psi restraint:" 294 1 294 31 parsed_1npq 1
42 "Talos derived psi restraint:" 301 1 301 31 parsed_1npq 1
43 "Talos derived psi restraint:" 308 1 308 31 parsed_1npq 1
44 "Talos derived psi restraint:" 315 1 315 31 parsed_1npq 1
45 "Talos derived psi restraint:" 322 1 322 31 parsed_1npq 1
46 "Talos derived psi restraint:" 329 1 329 31 parsed_1npq 1
47 "Talos derived psi restraint:" 336 1 336 31 parsed_1npq 1
48 "experimental restraint" 343 1 343 24 parsed_1npq 1
49 "Talos derived psi restraint:" 349 1 349 31 parsed_1npq 1
50 "Talos derived psi restraint:" 356 1 356 31 parsed_1npq 1
51 "Talos derived psi restraint:" 363 1 363 31 parsed_1npq 1
52 "Talos derived psi restraint:" 370 1 370 31 parsed_1npq 1
53 "Talos derived psi restraint:" 377 1 377 31 parsed_1npq 1
54 "Talos derived psi restraint:" 384 1 384 31 parsed_1npq 1
55 "Talos derived psi restraint:" 391 1 391 31 parsed_1npq 1
56 "Talos derived psi restraint:" 398 1 398 31 parsed_1npq 1
57 "Talos derived psi restraint:" 405 1 405 31 parsed_1npq 1
58 "Talos derived psi restraint:" 412 1 412 31 parsed_1npq 1
59 "Talos derived psi restraint:" 419 1 419 31 parsed_1npq 1
60 "Talos derived psi restraint:" 426 1 426 31 parsed_1npq 1
61 "Talos derived psi restraint:" 433 1 433 31 parsed_1npq 1
62 "experimental restraint" 440 1 440 24 parsed_1npq 1
stop_
save_
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