NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
639845 |
6qkq   |
34359 | cing | 2-parsed | STAR | dihedral angle | 30 |
data_6qkq_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6qkq
_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_6qkq 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6qkq
_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 6qkq "Master copy" parsed_6qkq
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6qkq
_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 6qkq.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6qkq 1
1 6qkq.mr . . XPLOR/CNS 2 distance NOE simple 483 parsed_6qkq 1
1 6qkq.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 30 parsed_6qkq 1
1 6qkq.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 30 parsed_6qkq 1
1 6qkq.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6qkq 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6qkq
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -45.9 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_6qkq 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.1 -12.1 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_6qkq 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.8 -47.8 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_6qkq 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.8 -11.8 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_6qkq 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.6 -42.4 . . 84 . C . 85 . N . 85 . CA . 85 . C parsed_6qkq 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.8 27.0 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_6qkq 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.9 -45.9 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_6qkq 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.3 -15.3 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_6qkq 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -50.0 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_6qkq 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.6 -14.6 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_6qkq 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.2 -54.2 . . 88 . C . 89 . N . 89 . CA . 89 . C parsed_6qkq 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.1 -5.1 . . 89 . N . 89 . CA . 89 . C . 90 . N parsed_6qkq 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.1 -40.1 . . 100 . C . 101 . N . 101 . CA . 101 . C parsed_6qkq 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.0 164.4 . . 101 . N . 101 . CA . 101 . C . 102 . N parsed_6qkq 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.8 -44.8 . . 101 . C . 102 . N . 102 . CA . 102 . C parsed_6qkq 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.1 -10.1 . . 102 . N . 102 . CA . 102 . C . 103 . N parsed_6qkq 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.3 -47.3 . . 104 . C . 105 . N . 105 . CA . 105 . C parsed_6qkq 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 -12.0 . . 105 . N . 105 . CA . 105 . C . 106 . N parsed_6qkq 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.3 -50.3 . . 105 . C . 106 . N . 106 . CA . 106 . C parsed_6qkq 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.2 0.4 . . 106 . N . 106 . CA . 106 . C . 107 . N parsed_6qkq 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.7 -13.1 . . 106 . C . 107 . N . 107 . CA . 107 . C parsed_6qkq 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.5 31.9 . . 107 . N . 107 . CA . 107 . C . 108 . N parsed_6qkq 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.1 -43.1 . . 107 . C . 108 . N . 108 . CA . 108 . C parsed_6qkq 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.3 -22.3 . . 108 . N . 108 . CA . 108 . C . 109 . N parsed_6qkq 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.1 -48.1 . . 108 . C . 109 . N . 109 . CA . 109 . C parsed_6qkq 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.3 -7.3 . . 109 . N . 109 . CA . 109 . C . 110 . N parsed_6qkq 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.6 -58.6 . . 109 . C . 110 . N . 110 . CA . 110 . C parsed_6qkq 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -36.4 3.6 . . 110 . N . 110 . CA . 110 . C . 111 . N parsed_6qkq 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.6 -50.6 . . 110 . C . 111 . N . 111 . CA . 111 . C parsed_6qkq 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.9 157.7 . . 111 . N . 111 . CA . 111 . C . 112 . N parsed_6qkq 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 "83 I -65.928 -32.142 4.764 6.625 0.804 0.708 25 9 Strong" 3 1 3 73 parsed_6qkq 1
2 "84 R -67.758 -31.781 4.599 6.172 0.857 0.735 25 9 Strong" 9 1 9 73 parsed_6qkq 1
3 "85 E -74.011 -25.897 10.546 17.621 0.782 0.735 10 9 Generous" 15 1 15 75 parsed_6qkq 1
4 "87 A -65.879 -35.254 4.685 6.232 0.751 0.689 25 9 Strong" 21 1 21 73 parsed_6qkq 1
5 "88 R -69.957 -34.640 8.035 7.477 0.686 0.635 25 9 Strong" 27 1 27 73 parsed_6qkq 1
6 "89 R -74.230 -25.082 9.936 9.155 0.599 0.605 25 9 Strong" 33 1 33 73 parsed_6qkq 1
7 "101 P -60.092 144.206 5.779 10.076 0.495 0.644 25 7 Strong" 39 1 39 73 parsed_6qkq 1
8 "102 A -64.850 -30.111 7.931 7.651 0.596 0.707 25 7 Strong" 45 1 45 73 parsed_6qkq 1
9 "105 I -67.269 -31.969 5.303 7.367 1.253 0.798 25 9 Strong" 51 1 51 73 parsed_6qkq 1
10 "106 D -70.311 -25.443 8.183 12.877 1.256 0.795 25 9 Strong" 57 1 57 73 parsed_6qkq 1
11 "107 A -76.441 -29.312 21.089 20.412 1.152 0.794 10 9 Generous" 63 1 63 75 parsed_6qkq 1
12 "108 Y -63.118 -42.305 5.474 6.726 1.134 0.806 25 9 Strong" 69 1 69 73 parsed_6qkq 1
13 "109 H -68.119 -27.326 4.656 6.651 1.007 0.776 25 9 Strong" 75 1 75 73 parsed_6qkq 1
14 "110 A -78.630 -16.390 8.025 8.101 0.867 0.741 25 9 Strong" 81 1 81 73 parsed_6qkq 1
15 "111 A -70.572 133.809 8.435 11.950 0.834 0.692 25 9 Strong" 87 1 87 73 parsed_6qkq 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 "# Restraints file 3: dihedrals.tbl" 1 1 1 34 parsed_6qkq 1
stop_
save_
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