NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
53515 |
2rn4   |
cing | 2-parsed | STAR | dihedral angle | 49 |
data_2rn4_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rn4
_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_2rn4 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rn4
_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 2rn4 "Master copy" parsed_2rn4
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rn4
_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 2rn4.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rn4 1
1 2rn4.mr . . XPLOR/CNS 2 distance NOE simple 1549 parsed_2rn4 1
1 2rn4.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 36 parsed_2rn4 1
1 2rn4.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 49 parsed_2rn4 1
1 2rn4.mr . . XPLOR/CNS 5 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2rn4 1
1 2rn4.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rn4 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rn4
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.95 -52.95 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_2rn4 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.49 -24.49 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_2rn4 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.01 15.99 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_2rn4 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.41 -39.41 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_2rn4 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -174.48 -74.48 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_2rn4 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -181.14 -71.14 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_2rn4 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.49 -88.49 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_2rn4 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -199.34 -79.34 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_2rn4 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.05 -74.05 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_2rn4 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.85 -77.85 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_2rn4 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.67 -96.67 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_2rn4 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.56 -56.56 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2rn4 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.83 -89.83 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2rn4 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.02 -97.02 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_2rn4 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.70 -27.70 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_2rn4 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.29 -31.29 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_2rn4 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.22 -35.22 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_2rn4 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.02 -75.02 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_2rn4 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.05 -58.05 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_2rn4 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.53 -95.53 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_2rn4 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -171.83 -81.83 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_2rn4 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.55 -32.55 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_2rn4 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.37 -38.37 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_2rn4 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.12 -26.12 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_2rn4 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.98 -52.98 . . 52 . c . 53 . n . 53 . ca . 53 . c parsed_2rn4 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.69 -88.69 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_2rn4 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.40 -80.40 . . 60 . c . 61 . n . 61 . ca . 61 . c parsed_2rn4 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.44 -80.44 . . 61 . c . 62 . n . 62 . ca . 62 . c parsed_2rn4 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.97 -53.97 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_2rn4 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.19 -80.19 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_2rn4 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.57 -63.57 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_2rn4 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.24 -62.24 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_2rn4 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.08 -39.08 . . 71 . c . 72 . n . 72 . ca . 72 . c parsed_2rn4 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.69 -20.69 . . 76 . c . 77 . n . 77 . ca . 77 . c parsed_2rn4 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.19 -56.19 . . 77 . c . 78 . n . 78 . ca . 78 . c parsed_2rn4 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -194.45 -94.45 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_2rn4 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.15 -66.15 . . 79 . c . 80 . n . 80 . ca . 80 . c parsed_2rn4 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.18 -64.18 . . 80 . c . 81 . n . 81 . ca . 81 . c parsed_2rn4 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.35 -24.35 . . 82 . c . 83 . n . 83 . ca . 83 . c parsed_2rn4 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.92 -58.92 . . 87 . c . 88 . n . 88 . ca . 88 . c parsed_2rn4 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.46 -66.46 . . 88 . c . 89 . n . 89 . ca . 89 . c parsed_2rn4 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.74 -82.74 . . 89 . c . 90 . n . 90 . ca . 90 . c parsed_2rn4 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -195.98 -95.98 . . 90 . c . 91 . n . 91 . ca . 91 . c parsed_2rn4 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.39 -53.39 . . 91 . c . 92 . n . 92 . ca . 92 . c parsed_2rn4 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.99 -49.99 . . 98 . c . 99 . n . 99 . ca . 99 . c parsed_2rn4 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -171.55 -71.55 . . 99 . c . 100 . n . 100 . ca . 100 . c parsed_2rn4 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.86 -70.86 . . 100 . c . 101 . n . 101 . ca . 101 . c parsed_2rn4 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -174.47 -74.47 . . 101 . c . 102 . n . 102 . ca . 102 . c parsed_2rn4 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.49 -33.49 . . 104 . c . 105 . n . 105 . ca . 105 . c parsed_2rn4 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 "## DIHEs" 1 1 1 10 parsed_2rn4 1
2 "message=off echo=off" 3 1 3 28 parsed_2rn4 1
3
;
!
! Phi restraints: minimum deviation = 30 degrees
! 7
;
4 1 7 11 parsed_2rn4 1
4 "! 8" 10 3 10 11 parsed_2rn4 1
5 "! 9" 13 3 13 10 parsed_2rn4 1
6 "! 10" 16 3 16 11 parsed_2rn4 1
7 "! 15" 19 3 19 11 parsed_2rn4 1
8 "! 16" 22 3 22 12 parsed_2rn4 1
9 "! 17" 25 3 25 12 parsed_2rn4 1
10 "! 18" 28 3 28 11 parsed_2rn4 1
11 "! 19" 31 3 31 12 parsed_2rn4 1
12 "! 25" 34 3 34 12 parsed_2rn4 1
13 "! 26" 37 3 37 12 parsed_2rn4 1
14 "! 27" 40 3 40 12 parsed_2rn4 1
15 "! 28" 43 3 43 12 parsed_2rn4 1
16 "! 29" 46 3 46 11 parsed_2rn4 1
17 "! 35" 49 3 49 12 parsed_2rn4 1
18 "! 36" 52 3 52 12 parsed_2rn4 1
19 "! 37" 55 3 55 11 parsed_2rn4 1
20 "! 41" 58 3 58 11 parsed_2rn4 1
21 "! 42" 61 3 61 12 parsed_2rn4 1
22 "! 43" 64 3 64 12 parsed_2rn4 1
23 "! 44" 67 3 67 12 parsed_2rn4 1
24 "! 47" 70 3 70 11 parsed_2rn4 1
25 "! 48" 73 3 73 11 parsed_2rn4 1
26 "! 50" 76 3 76 11 parsed_2rn4 1
27 "! 53" 79 3 79 12 parsed_2rn4 1
28 "! 60" 82 3 82 8 parsed_2rn4 1
29 "! 61" 85 3 85 8 parsed_2rn4 1
30 "! 62" 88 3 88 8 parsed_2rn4 1
31 "! 64" 91 3 91 8 parsed_2rn4 1
32 "! 68" 94 3 94 8 parsed_2rn4 1
33 "! 69" 97 3 97 8 parsed_2rn4 1
34 "! 71" 100 3 100 8 parsed_2rn4 1
35 "! 72" 103 3 103 8 parsed_2rn4 1
36
;
! 73
assign (resid 72 and name c ) (resid 73 and name n )
(resid 73 and name ca) (resid 73 and name c ) 1.0 -59.37 50.0 2
! 76
assign (resid 75 and name c ) (resid 76 and name n )
(resid 76 and name ca) (resid 76 and name c ) 1.0 -70.93 70.0 2
! 77
;
106 3 112 8 parsed_2rn4 1
37 "! 78" 115 3 115 8 parsed_2rn4 1
38 "! 79" 118 3 118 8 parsed_2rn4 1
39 "! 80" 121 3 121 8 parsed_2rn4 1
40 "! 81" 124 3 124 8 parsed_2rn4 1
41 "! 83" 127 3 127 8 parsed_2rn4 1
42 "! 88" 130 3 130 8 parsed_2rn4 1
43 "! 89" 133 3 133 8 parsed_2rn4 1
44 "! 90" 136 3 136 8 parsed_2rn4 1
45 "! 91" 139 3 139 8 parsed_2rn4 1
46 "! 92" 142 3 142 8 parsed_2rn4 1
47
;
! 98
assign (resid 97 and name c ) (resid 98 and name n )
(resid 98 and name ca) (resid 98 and name c ) 1.0 -105.41 60.0 2
! 99
;
145 3 148 8 parsed_2rn4 1
48 "! 100" 151 3 151 9 parsed_2rn4 1
49 "! 101" 154 3 154 9 parsed_2rn4 1
50 "! 102" 157 3 157 9 parsed_2rn4 1
51 "! 105" 160 3 160 9 parsed_2rn4 1
52
;
message=on echo=on
echo=false
wrnlev=0
;
164 1 167 16 parsed_2rn4 1
stop_
save_
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