NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
36530 |
1npq   |
5738 | cing | 2-parsed | STAR | dihedral angle | 58 |
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" 0 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_6
_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 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1npq 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93 -33 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1npq 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1npq 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1npq 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1npq 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1npq 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98 -38 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1npq 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187 -39 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1npq 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89 -29 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_1npq 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1npq 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1npq 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93 -33 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_1npq 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_1npq 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 -35 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_1npq 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1npq 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96 -36 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1npq 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1npq 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96 -36 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1npq 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1npq 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1npq 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93 -33 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1npq 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105 -35 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1npq 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -148 -74 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_1npq 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179 -33 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1npq 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1npq 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1npq 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 -35 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1npq 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89 -29 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1npq 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1npq 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96 -36 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1npq 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93 -33 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_1npq 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89 -29 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_1npq 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_1npq 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182 -68 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1npq 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144 -60 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_1npq 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -119 -31 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_1npq 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180 -26 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_1npq 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_1npq 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99 -29 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_1npq 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91 -31 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_1npq 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_1npq 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 -35 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_1npq 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96 -36 . . 60 . C . 61 . N . 61 . CA . 61 . C parsed_1npq 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_1npq 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 -35 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_1npq 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -42 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_1npq 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165 -105 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_1npq 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144 -84 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_1npq 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149 -41 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_1npq 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89 -29 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_1npq 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98 -38 . . 76 . C . 77 . N . 77 . CA . 77 . C parsed_1npq 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94 -34 . . 77 . C . 78 . N . 78 . CA . 78 . C parsed_1npq 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95 -25 . . 78 . C . 79 . N . 79 . CA . 79 . C parsed_1npq 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 79 . C . 80 . N . 80 . CA . 80 . C parsed_1npq 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93 -33 . . 81 . C . 82 . N . 82 . CA . 82 . C parsed_1npq 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92 -32 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_1npq 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88 -28 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_1npq 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121 -27 . . 84 . C . 85 . N . 85 . CA . 85 . C 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=None, errorFactor=2.5
Talos derived phi restraint:
;
1 1 10 31 parsed_1npq 1
2 "Talos derived phi restraint:" 17 1 17 31 parsed_1npq 1
3 "Talos derived phi restraint:" 24 1 24 31 parsed_1npq 1
4 "Talos derived phi restraint:" 31 1 31 31 parsed_1npq 1
5 "Talos derived phi restraint:" 38 1 38 31 parsed_1npq 1
6 "Talos derived phi restraint:" 45 1 45 31 parsed_1npq 1
7 "Talos derived phi restraint:" 52 1 52 31 parsed_1npq 1
8 "Talos derived phi restraint:" 59 1 59 31 parsed_1npq 1
9 "Talos derived phi restraint:" 66 1 66 31 parsed_1npq 1
10 "Talos derived phi restraint:" 73 1 73 31 parsed_1npq 1
11 "Talos derived phi restraint:" 80 1 80 31 parsed_1npq 1
12 "Talos derived phi restraint:" 87 1 87 31 parsed_1npq 1
13 "Talos derived phi restraint:" 94 1 94 31 parsed_1npq 1
14 "Talos derived phi restraint:" 101 1 101 31 parsed_1npq 1
15 "Talos derived phi restraint:" 108 1 108 31 parsed_1npq 1
16 "Talos derived phi restraint:" 115 1 115 31 parsed_1npq 1
17 "Talos derived phi restraint:" 122 1 122 31 parsed_1npq 1
18 "Talos derived phi restraint:" 129 1 129 31 parsed_1npq 1
19 "Talos derived phi restraint:" 136 1 136 31 parsed_1npq 1
20 "Talos derived phi restraint:" 143 1 143 31 parsed_1npq 1
21 "Talos derived phi restraint:" 150 1 150 31 parsed_1npq 1
22 "Talos derived phi restraint:" 157 1 157 31 parsed_1npq 1
23 "Talos derived phi restraint:" 164 1 164 31 parsed_1npq 1
24 "Talos derived phi restraint:" 171 1 171 31 parsed_1npq 1
25 "Talos derived phi restraint:" 178 1 178 31 parsed_1npq 1
26 "Talos derived phi restraint:" 185 1 185 31 parsed_1npq 1
27 "Talos derived phi restraint:" 192 1 192 31 parsed_1npq 1
28 "Talos derived phi restraint:" 199 1 199 31 parsed_1npq 1
29 "Talos derived phi restraint:" 206 1 206 31 parsed_1npq 1
30 "Talos derived phi restraint:" 213 1 213 31 parsed_1npq 1
31 "Talos derived phi restraint:" 220 1 220 31 parsed_1npq 1
32 "Talos derived phi restraint:" 227 1 227 31 parsed_1npq 1
33 "Talos derived phi restraint:" 234 1 234 31 parsed_1npq 1
34 "Talos derived phi restraint:" 241 1 241 31 parsed_1npq 1
35 "Talos derived phi restraint:" 248 1 248 31 parsed_1npq 1
36 "Talos derived phi restraint:" 255 1 255 31 parsed_1npq 1
37 "Talos derived phi restraint:" 262 1 262 31 parsed_1npq 1
38 "Talos derived phi restraint:" 269 1 269 31 parsed_1npq 1
39
;
adjusted to +/-35
Talos derived phi restraint:
;
276 1 277 31 parsed_1npq 1
40 "Talos derived phi restraint:" 284 1 284 31 parsed_1npq 1
41 "Talos derived phi restraint:" 291 1 291 31 parsed_1npq 1
42 "Talos derived phi restraint:" 298 1 298 31 parsed_1npq 1
43 "Talos derived phi restraint:" 305 1 305 31 parsed_1npq 1
44 "Talos derived phi restraint:" 312 1 312 31 parsed_1npq 1
45 "Talos derived phi restraint:" 319 1 319 31 parsed_1npq 1
46 "Talos derived phi restraint:" 326 1 326 31 parsed_1npq 1
47 "Talos derived phi restraint:" 333 1 333 31 parsed_1npq 1
48 "Talos derived phi restraint:" 340 1 340 31 parsed_1npq 1
49 "Talos derived phi restraint:" 347 1 347 31 parsed_1npq 1
50 "Talos derived phi restraint:" 354 1 354 31 parsed_1npq 1
51 "Talos derived phi restraint:" 361 1 361 31 parsed_1npq 1
52 "Talos derived phi restraint:" 368 1 368 31 parsed_1npq 1
53
;
adjusted manually to +/- 35
Talos derived phi restraint:
;
375 1 376 31 parsed_1npq 1
54 "Talos derived phi restraint:" 383 1 383 31 parsed_1npq 1
55 "Talos derived phi restraint:" 390 1 390 31 parsed_1npq 1
56 "Talos derived phi restraint:" 397 1 397 31 parsed_1npq 1
57 "Talos derived phi restraint:" 404 1 404 31 parsed_1npq 1
58 "Talos derived phi restraint:" 411 1 411 31 parsed_1npq 1
stop_
save_
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