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 |
|
|
567627 |
2mco   |
19448 | cing | 2-parsed | STAR | dihedral angle | 40 |
data_2mco_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mco
_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_2mco 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mco
_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 2mco "Master copy" parsed_2mco
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mco
_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 2mco.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 2 distance NOE simple 30 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 3 planarity "Not applicable" "Not applicable" 0 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 24 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 6 planarity "Not applicable" "Not applicable" 0 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 7 unknown "Not applicable" "Not applicable" 0 parsed_2mco 1
1 2mco.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mco 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mco
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mco 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mco 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mco 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mco 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mco 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mco 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mco 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mco 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mco 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mco 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mco 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mco 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mco 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mco 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mco 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mco 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C77 parsed_2mco 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C81 parsed_2mco 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C92 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mco 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C96 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mco 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mco 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mco 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mco 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mco 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mco 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mco 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mco 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mco 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mco 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mco 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mco 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mco 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mco 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mco 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mco 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mco 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C119 parsed_2mco 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C123 parsed_2mco 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C109 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mco 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C113 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mco 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 "all angles are -1*values in DD ligand" 1 28 1 66 parsed_2mco 1
2 "start of ligand dihedrals" 3 76 3 102 parsed_2mco 1
3 "end of left side, ring dihedrals" 33 76 33 110 parsed_2mco 1
4 "left side, dipy rings" 35 75 35 98 parsed_2mco 1
5 "now the same again for the right side" 43 75 43 114 parsed_2mco 1
6 "end of right side, ring dihedrals" 73 75 73 110 parsed_2mco 1
7 "right side, dipy rings" 75 76 75 100 parsed_2mco 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 dihedral reset" 1 1 1 25 parsed_2mco 1
2 end 82 1 82 3 parsed_2mco 1
stop_
save_
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