NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
458652 |
2knx   |
16482 | cing | 2-parsed | STAR | dihedral angle | 44 |
data_2knx_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2knx
_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_2knx 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2knx
_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 2knx "Master copy" parsed_2knx
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2knx
_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 2knx.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2knx 1
1 2knx.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 44 parsed_2knx 1
1 2knx.mr . . XPLOR/CNS 3 distance NOE ambi 0 parsed_2knx 1
1 2knx.mr . . XPLOR/CNS 4 distance "general distance" simple 0 parsed_2knx 1
1 2knx.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 0 parsed_2knx 1
1 2knx.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2knx 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2knx
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.00 -83.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2knx 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118.00 178.00 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2knx 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.00 -94.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2knx 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.00 159.00 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2knx 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.00 -63.00 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2knx 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.00 148.00 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2knx 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.00 -49.00 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2knx 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.00 177.00 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2knx 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.00 -32.00 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2knx 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.00 166.00 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2knx 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53.00 113.00 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2knx 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.00 38.00 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2knx 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.00 -52.00 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2knx 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.00 187.00 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2knx 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.00 -84.00 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2knx 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.00 162.00 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2knx 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.00 -86.00 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2knx 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.00 177.00 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2knx 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.00 -21.00 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2knx 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.00 -11.00 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2knx 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.00 -39.00 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2knx 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 10.00 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2knx 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57.00 117.00 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2knx 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -28.00 32.00 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2knx 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -117.00 -57.00 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2knx 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.00 146.00 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2knx 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.00 -26.00 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2knx 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.00 1.00 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_2knx 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.00 -60.00 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2knx 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -22.00 38.00 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2knx 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.00 -36.00 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2knx 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.00 -7.00 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2knx 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.00 -39.00 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2knx 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.00 15.00 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2knx 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.00 -47.00 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2knx 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.00 198.00 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2knx 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.00 -28.00 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2knx 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.00 -6.00 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2knx 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.00 -35.00 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_2knx 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.00 4.00 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2knx 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -118.00 -58.00 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2knx 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -31.00 29.00 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2knx 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49.00 109.00 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2knx 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.00 50.00 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_2knx 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
;
! G 8 Phi Psi !unsure about G8 NH assignment and it was getting violated a lot!
assign (resid 7 and name C ) (resid 8 and name N)
(resid 8 and name CA) (resid 8 and name C) 1.0 90.00 30.00 2
assign (resid 8 and name N) (resid 8 and name CA)
(resid 8 and name C) (resid 9 and name N) 1.0 -2.00 30.00 2
S 11 Phi Psi
;
1 1 6 16 parsed_2knx 1
2 "F 12 Phi Psi" 11 1 11 16 parsed_2knx 1
3 "S 13 Phi Psi" 16 1 16 16 parsed_2knx 1
4 "c 14 Phi Psi" 21 1 21 16 parsed_2knx 1
5 "P 15 Phi Psi" 26 1 26 16 parsed_2knx 1
6 "G 16 Phi Psi" 31 1 31 16 parsed_2knx 1
7 "T 17 Phi Psi" 36 1 36 16 parsed_2knx 1
8 "c 20 Phi Psi" 41 1 41 16 parsed_2knx 1
9 "V 21 Phi Psi" 46 1 46 16 parsed_2knx 1
10 "E 23 Phi Psi" 51 1 51 16 parsed_2knx 1
11 "R 24 Phi Psi" 56 1 56 16 parsed_2knx 1
12 "G 29 Phi Psi" 61 1 61 16 parsed_2knx 1
13 "K 31 Phi Psi" 66 1 66 16 parsed_2knx 1
14 "A 34 Phi Psi" 71 1 71 16 parsed_2knx 1
15 "D 35 Phi Psi" 76 1 76 16 parsed_2knx 1
16 "A 37 Phi Psi" 81 1 81 16 parsed_2knx 1
17 "D 38 Phi Psi" 86 1 86 16 parsed_2knx 1
18 "S 40 Phi Psi" 91 1 91 16 parsed_2knx 1
19 "I 41 Phi Psi" 96 1 96 16 parsed_2knx 1
20 "A 42 Phi Psi" 101 1 101 16 parsed_2knx 1
21 "A 43 Phi Psi" 106 1 106 16 parsed_2knx 1
22 "G 44 Phi Psi" 111 1 111 16 parsed_2knx 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 4:00:15 PM GMT (wattos1)