NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
466756 |
2kkr   |
16397 | cing | 2-parsed | STAR | dihedral angle | 56 |
data_2kkr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kkr
_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_2kkr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kkr
_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 2kkr "Master copy" parsed_2kkr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kkr
_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 2kkr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kkr 1
1 2kkr.mr . . XPLOR/CNS 2 distance NOE simple 1589 parsed_2kkr 1
1 2kkr.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 56 parsed_2kkr 1
1 2kkr.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kkr 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kkr
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.00 -35.00 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2kkr 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.00 -35.00 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2kkr 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.18 -79.86 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2kkr 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.97 186.37 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2kkr 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.35 -53.71 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2kkr 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.71 185.39 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2kkr 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.61 -49.37 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2kkr 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.92 4.88 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2kkr 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.33 -46.93 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2kkr 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.32 -7.96 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2kkr 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.05 -44.09 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2kkr 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.28 28.64 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2kkr 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.42 -23.14 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2kkr 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.69 163.77 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2kkr 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.44 -48.96 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2kkr 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.25 203.85 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2kkr 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.48 -45.28 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2kkr 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.01 -10.01 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2kkr 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.13 -50.13 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2kkr 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.87 -31.07 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2kkr 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.65 -49.65 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_2kkr 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.16 -25.16 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2kkr 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.85 -55.81 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2kkr 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.06 -27.78 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2kkr 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.53 -52.81 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2kkr 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.29 -4.13 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_2kkr 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.66 -53.70 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_2kkr 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.98 150.10 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_2kkr 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -176.86 -88.22 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2kkr 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.60 181.16 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2kkr 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.09 -45.21 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_2kkr 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.37 176.21 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_2kkr 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.96 -46.96 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2kkr 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.66 -35.26 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_2kkr 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.18 -55.54 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2kkr 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.27 -26.39 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2kkr 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.01 -54.05 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2kkr 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.59 -33.55 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2kkr 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.57 -54.81 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_2kkr 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.45 -28.61 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_2kkr 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.69 -51.01 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_2kkr 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.16 -30.04 . . 57 . N . 57 . CA . 57 . C . 58 . N parsed_2kkr 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.99 -53.79 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_2kkr 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.67 -27.91 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_2kkr 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.68 -58.48 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_2kkr 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.91 -28.15 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_2kkr 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.25 -51.53 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_2kkr 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.44 -20.08 . . 60 . N . 60 . CA . 60 . C . 61 . N parsed_2kkr 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.76 -48.28 . . 60 . C . 61 . N . 61 . CA . 61 . C parsed_2kkr 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.69 -28.93 . . 61 . N . 61 . CA . 61 . C . 62 . N parsed_2kkr 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.58 -45.26 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_2kkr 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.36 -16.64 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_2kkr 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.28 -46.40 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_2kkr 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.71 -12.03 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_2kkr 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.38 -48.06 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_2kkr 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.21 16.67 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_2kkr 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 "E 11 Phi" 1 1 1 13 parsed_2kkr 1
2 "F 12 Phi" 4 1 4 13 parsed_2kkr 1
3 "H 17 Phi Psi" 7 1 7 16 parsed_2kkr 1
4
;
V 20 Phi Psi
assign (resid 19 and name C ) (resid 20 and name N)
(resid 20 and name CA) (resid 20 and name C) 1.0 -75.02 31.76 2
assign (resid 20 and name N) (resid 20 and name CA)
(resid 20 and name C) (resid 21 and name N) 1.0 131.03 18.36 2
D 22 Phi Psi
;
12 1 17 16 parsed_2kkr 1
5 "L 23 Phi Psi" 22 1 22 16 parsed_2kkr 1
6 "D 24 Phi Psi" 27 1 27 16 parsed_2kkr 1
7 "T 25 Phi Psi" 32 1 32 16 parsed_2kkr 1
8
;
K 27 Phi Psi
assign (resid 26 and name C ) (resid 27 and name N)
(resid 27 and name CA) (resid 27 and name C) 1.0 -109.87 42.00 2
assign (resid 27 and name N) (resid 27 and name CA)
(resid 27 and name C) (resid 28 and name N) 1.0 138.70 45.22 2
C 35 Phi Psi
;
37 1 42 16 parsed_2kkr 1
9
;
K 36 Phi Psi
assign (resid 35 and name C ) (resid 36 and name N)
(resid 36 and name CA) (resid 36 and name C) 1.0 -73.70 32.14 2
assign (resid 36 and name N) (resid 36 and name CA)
(resid 36 and name C) (resid 37 and name N) 1.0 123.20 32.54 2
S 39 Phi Psi
;
47 1 52 16 parsed_2kkr 1
10 "L 40 Phi Psi" 57 1 57 16 parsed_2kkr 1
11 "T 41 Phi Psi" 62 1 62 16 parsed_2kkr 1
12 "Changed error to 15 instead of 6.98 from TALOS BK 250609" 65 1 65 59 parsed_2kkr 1
13 "Q 42 Phi Psi Note errors changed to 15. originaly <10.0 BK" 68 1 68 63 parsed_2kkr 1
14 "R 43 Phi Psi" 73 1 73 16 parsed_2kkr 1
15 "R 44 Phi Psi" 78 1 78 16 parsed_2kkr 1
16
;
A 45 Phi Psi
assign (resid 44 and name C ) (resid 45 and name N)
(resid 45 and name CA) (resid 45 and name C) 1.0 -93.22 30.52 2
assign (resid 45 and name N) (resid 45 and name CA)
(resid 45 and name C) (resid 46 and name N) 1.0 -6.52 31.84 2
V 46 Phi Psi
;
83 1 88 16 parsed_2kkr 1
17 "K 51 Phi Psi" 93 1 93 16 parsed_2kkr 1
18 "R 52 Phi Psi" 98 1 98 16 parsed_2kkr 1
19 "F 53 Phi Psi" 103 1 103 16 parsed_2kkr 1
20 "D 54 Phi Psi" 108 1 108 16 parsed_2kkr 1
21 "V 55 Phi Psi" 113 1 113 16 parsed_2kkr 1
22 "L 56 Phi Psi" 118 1 118 16 parsed_2kkr 1
23 "L 57 Phi Psi" 123 1 123 16 parsed_2kkr 1
24 "A 58 Phi Psi" 128 1 128 16 parsed_2kkr 1
25 "E 59 Phi Psi" 133 1 133 16 parsed_2kkr 1
26 "H 60 Phi Psi" 138 1 138 16 parsed_2kkr 1
27 "K 61 Phi Psi" 143 1 143 16 parsed_2kkr 1
28 "N 62 Phi Psi" 148 1 148 16 parsed_2kkr 1
29 "K 63 Phi Psi" 153 1 153 16 parsed_2kkr 1
30 "R 65 Phi Psi" 158 1 158 16 parsed_2kkr 1
stop_
save_
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