NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
52033 |
2kct   |
16096 | cing | 2-parsed | STAR | dihedral angle | 79 |
data_2kct_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kct
_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_2kct 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kct
_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 2kct "Master copy" parsed_2kct
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kct
_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 2kct.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kct 1
1 2kct.mr . . XPLOR/CNS 2 distance NOE simple 1437 parsed_2kct 1
1 2kct.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 79 parsed_2kct 1
1 2kct.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2kct 1
1 2kct.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kct 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kct
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.71 -98.71 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2kct 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.09 166.09 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_2kct 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.10 -85.10 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2kct 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.49 168.49 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2kct 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.27 -92.27 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2kct 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.42 173.42 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2kct 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.74 -96.74 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_2kct 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.28 169.28 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_2kct 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.48 -85.48 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_2kct 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.63 170.63 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_2kct 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -112.24 -52.24 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_2kct 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.68 157.68 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_2kct 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.31 -66.31 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_2kct 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.13 162.13 . . 66 . N . 66 . CA . 66 . C . 67 . N parsed_2kct 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168.76 -108.76 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_2kct 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.52 173.52 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_2kct 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.81 -93.81 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_2kct 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.87 167.87 . . 74 . N . 74 . CA . 74 . C . 75 . N parsed_2kct 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.01 -104.01 . . 74 . C . 75 . N . 75 . CA . 75 . C parsed_2kct 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.46 174.46 . . 75 . N . 75 . CA . 75 . C . 76 . N parsed_2kct 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142.44 -82.44 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_2kct 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.92 151.92 . . 76 . N . 76 . CA . 76 . C . 77 . N parsed_2kct 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.72 -73.72 . . 76 . C . 77 . N . 77 . CA . 77 . C parsed_2kct 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.19 149.19 . . 77 . N . 77 . CA . 77 . C . 78 . N parsed_2kct 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.87 -73.87 . . 77 . C . 78 . N . 78 . CA . 78 . C parsed_2kct 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.51 150.51 . . 78 . N . 78 . CA . 78 . C . 79 . N parsed_2kct 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -114.64 -54.64 . . 78 . C . 79 . N . 79 . CA . 79 . C parsed_2kct 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.98 156.98 . . 79 . N . 79 . CA . 79 . C . 80 . N parsed_2kct 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.45 -81.45 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_2kct 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.24 163.24 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_2kct 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.69 -103.69 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_2kct 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.70 171.70 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_2kct 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.15 -69.15 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_2kct 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.76 159.76 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_2kct 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.66 -89.66 . . 88 . C . 89 . N . 89 . CA . 89 . C parsed_2kct 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.36 160.36 . . 89 . N . 89 . CA . 89 . C . 90 . N parsed_2kct 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.34 -94.34 . . 89 . C . 90 . N . 90 . CA . 90 . C parsed_2kct 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.91 154.91 . . 90 . N . 90 . CA . 90 . C . 91 . N parsed_2kct 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.27 -84.27 . . 90 . C . 91 . N . 91 . CA . 91 . C parsed_2kct 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.22 154.22 . . 91 . N . 91 . CA . 91 . C . 92 . N parsed_2kct 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134.11 -74.11 . . 91 . C . 92 . N . 92 . CA . 92 . C parsed_2kct 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.37 157.37 . . 92 . N . 92 . CA . 92 . C . 93 . N parsed_2kct 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.63 -55.63 . . 93 . C . 94 . N . 94 . CA . 94 . C parsed_2kct 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.37 150.37 . . 94 . N . 94 . CA . 94 . C . 95 . N parsed_2kct 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.72 -81.72 . . 94 . C . 95 . N . 95 . CA . 95 . C parsed_2kct 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.88 162.88 . . 95 . N . 95 . CA . 95 . C . 96 . N parsed_2kct 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.62 176.62 . . 96 . N . 96 . CA . 96 . C . 97 . N parsed_2kct 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.84 -69.84 . . 102 . C . 103 . N . 103 . CA . 103 . C parsed_2kct 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.42 174.42 . . 103 . N . 103 . CA . 103 . C . 104 . N parsed_2kct 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.89 -106.89 . . 104 . C . 105 . N . 105 . CA . 105 . C parsed_2kct 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131.19 191.19 . . 105 . N . 105 . CA . 105 . C . 106 . N parsed_2kct 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.08 -93.08 . . 105 . C . 106 . N . 106 . CA . 106 . C parsed_2kct 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.31 168.31 . . 106 . N . 106 . CA . 106 . C . 107 . N parsed_2kct 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.28 -100.28 . . 106 . C . 107 . N . 107 . CA . 107 . C parsed_2kct 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.60 187.60 . . 107 . N . 107 . CA . 107 . C . 108 . N parsed_2kct 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.70 -96.70 . . 107 . C . 108 . N . 108 . CA . 108 . C parsed_2kct 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.86 175.86 . . 108 . N . 108 . CA . 108 . C . 109 . N parsed_2kct 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.30 -90.30 . . 110 . C . 111 . N . 111 . CA . 111 . C parsed_2kct 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.15 150.15 . . 111 . N . 111 . CA . 111 . C . 112 . N parsed_2kct 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.21 -84.21 . . 111 . C . 112 . N . 112 . CA . 112 . C parsed_2kct 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.87 167.87 . . 112 . N . 112 . CA . 112 . C . 113 . N parsed_2kct 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.78 -70.78 . . 116 . C . 117 . N . 117 . CA . 117 . C parsed_2kct 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.61 157.61 . . 117 . N . 117 . CA . 117 . C . 118 . N parsed_2kct 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.22 -78.22 . . 117 . C . 118 . N . 118 . CA . 118 . C parsed_2kct 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.28 153.28 . . 118 . N . 118 . CA . 118 . C . 119 . N parsed_2kct 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.37 -63.37 . . 118 . C . 119 . N . 119 . CA . 119 . C parsed_2kct 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.83 155.83 . . 119 . N . 119 . CA . 119 . C . 120 . N parsed_2kct 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.36 -125.36 . . 121 . C . 122 . N . 122 . CA . 122 . C parsed_2kct 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.74 182.74 . . 122 . N . 122 . CA . 122 . C . 123 . N parsed_2kct 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161.69 -101.69 . . 122 . C . 123 . N . 123 . CA . 123 . C parsed_2kct 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.38 157.38 . . 123 . N . 123 . CA . 123 . C . 124 . N parsed_2kct 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.92 -73.92 . . 124 . C . 125 . N . 125 . CA . 125 . C parsed_2kct 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.88 168.88 . . 125 . N . 125 . CA . 125 . C . 126 . N parsed_2kct 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.17 -64.17 . . 126 . C . 127 . N . 127 . CA . 127 . C parsed_2kct 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87.90 147.90 . . 127 . N . 127 . CA . 127 . C . 128 . N parsed_2kct 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.00 -40.00 . . 106 . N . 106 . CA . 106 . CB . 106 . CG1 parsed_2kct 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.00 200.00 . . 106 . CA . 106 . CB . 106 . CG1 . 106 . CD1 parsed_2kct 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.00 80.00 . . 107 . N . 107 . CA . 107 . CB . 107 . CG1 parsed_2kct 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.00 200.00 . . 107 . CA . 107 . CB . 107 . CG1 . 107 . CD1 parsed_2kct 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
;
Dihedral angle constraints from TALOS (+/- 30 deg; n=10; secondary structure only).
ACO file produced by PDBStat
Version: 5.1-Exp Compiled 2008-08-11 on (europa)
;
1 1 5 2 parsed_2kct 1
2
;
additional chi1/chi2 for favourable rotamers (selected residues in secondary structural elements only)
applied at final stage of structure refinement
;
157 1 160 2 parsed_2kct 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 dihedral 6 2 6 9 parsed_2kct 1
2 end 169 2 169 4 parsed_2kct 1
stop_
save_
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