NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
527839 |
2rs2   |
11450 | cing | 2-parsed | STAR | dihedral angle | 34 |
data_2rs2_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rs2
_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_2rs2 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rs2
_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 2rs2 "Master copy" parsed_2rs2
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rs2
_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 2rs2.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rs2 1
1 2rs2.mr . . AMBER 2 stereochemistry chirality "Not applicable" 0 parsed_2rs2 1
1 2rs2.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 83 parsed_2rs2 1
1 2rs2.mr . . AMBER 4 distance NOE simple 1848 parsed_2rs2 1
1 2rs2.mr . . AMBER 5 "dihedral angle" "Not applicable" "Not applicable" 34 parsed_2rs2 1
1 2rs2.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rs2 1
stop_
save_
save_AMBER_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rs2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 270.0 330.0 . 2rs2_ambr001 5 ILE N 2rs2_ambr001 5 ILE CA 2rs2_ambr001 5 ILE CB 2rs2_ambr001 5 ILE CG1 parsed_2rs2 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 270.0 330.0 . 2rs2_ambr001 8 LEU N 2rs2_ambr001 8 LEU CA 2rs2_ambr001 8 LEU CB 2rs2_ambr001 8 LEU CG parsed_2rs2 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 270.0 330.0 . 2rs2_ambr001 10 TRP N 2rs2_ambr001 10 TRP CA 2rs2_ambr001 10 TRP CB 2rs2_ambr001 10 TRP CG parsed_2rs2 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 270.0 330.0 . 2rs2_ambr001 27 VAL N 2rs2_ambr001 27 VAL CA 2rs2_ambr001 27 VAL CB 2rs2_ambr001 27 VAL CG1 parsed_2rs2 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 2rs2_ambr001 32 VAL N 2rs2_ambr001 32 VAL CA 2rs2_ambr001 32 VAL CB 2rs2_ambr001 32 VAL CG1 parsed_2rs2 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 2rs2_ambr001 47 VAL N 2rs2_ambr001 47 VAL CA 2rs2_ambr001 47 VAL CB 2rs2_ambr001 47 VAL CG1 parsed_2rs2 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 2rs2_ambr001 55 VAL N 2rs2_ambr001 55 VAL CA 2rs2_ambr001 55 VAL CB 2rs2_ambr001 55 VAL CG1 parsed_2rs2 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 2rs2_ambr001 58 VAL N 2rs2_ambr001 58 VAL CA 2rs2_ambr001 58 VAL CB 2rs2_ambr001 58 VAL CG1 parsed_2rs2 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 250.0 330.0 . 2rs2_ambr001 77 PHE N 2rs2_ambr001 77 PHE CA 2rs2_ambr001 77 PHE CB 2rs2_ambr001 77 PHE CG parsed_2rs2 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 300.0 . 2rs2_ambr002 1 RG5 O4' 2rs2_ambr002 1 RG5 C1' 2rs2_ambr002 1 RG5 N9 2rs2_ambr002 1 RG5 C4 parsed_2rs2 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.3 -7.3 . 2rs2_ambr002 1 RG5 C4' 2rs2_ambr002 1 RG5 O4' 2rs2_ambr002 1 RG5 C1' 2rs2_ambr002 1 RG5 C2' parsed_2rs2 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19.8 49.8 . 2rs2_ambr002 1 RG5 O4' 2rs2_ambr002 1 RG5 C1' 2rs2_ambr002 1 RG5 C2' 2rs2_ambr002 1 RG5 C3' parsed_2rs2 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.0 -19.0 . 2rs2_ambr002 1 RG5 C1' 2rs2_ambr002 1 RG5 C2' 2rs2_ambr002 1 RG5 C3' 2rs2_ambr002 1 RG5 C4' parsed_2rs2 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.2 35.2 . 2rs2_ambr002 1 RG5 C2' 2rs2_ambr002 1 RG5 C3' 2rs2_ambr002 1 RG5 C4' 2rs2_ambr002 1 RG5 O4' parsed_2rs2 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -13.7 16.3 . 2rs2_ambr002 1 RG5 C3' 2rs2_ambr002 1 RG5 C4' 2rs2_ambr002 1 RG5 O4' 2rs2_ambr002 1 RG5 C1' parsed_2rs2 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 300.0 . 2rs2_ambr002 2 RU O4' 2rs2_ambr002 2 RU C1' 2rs2_ambr002 2 RU N1 2rs2_ambr002 2 RU C2 parsed_2rs2 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.3 -7.3 . 2rs2_ambr002 2 RU C4' 2rs2_ambr002 2 RU O4' 2rs2_ambr002 2 RU C1' 2rs2_ambr002 2 RU C2' parsed_2rs2 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19.8 49.8 . 2rs2_ambr002 2 RU O4' 2rs2_ambr002 2 RU C1' 2rs2_ambr002 2 RU C2' 2rs2_ambr002 2 RU C3' parsed_2rs2 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.0 -19.0 . 2rs2_ambr002 2 RU C1' 2rs2_ambr002 2 RU C2' 2rs2_ambr002 2 RU C3' 2rs2_ambr002 2 RU C4' parsed_2rs2 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.2 35.2 . 2rs2_ambr002 2 RU C2' 2rs2_ambr002 2 RU C3' 2rs2_ambr002 2 RU C4' 2rs2_ambr002 2 RU O4' parsed_2rs2 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -13.7 16.3 . 2rs2_ambr002 2 RU C3' 2rs2_ambr002 2 RU C4' 2rs2_ambr002 2 RU O4' 2rs2_ambr002 2 RU C1' parsed_2rs2 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 300.0 . 2rs2_ambr002 3 RA O4' 2rs2_ambr002 3 RA C1' 2rs2_ambr002 3 RA N9 2rs2_ambr002 3 RA C4 parsed_2rs2 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.3 -7.3 . 2rs2_ambr002 3 RA C4' 2rs2_ambr002 3 RA O4' 2rs2_ambr002 3 RA C1' 2rs2_ambr002 3 RA C2' parsed_2rs2 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19.8 49.8 . 2rs2_ambr002 3 RA O4' 2rs2_ambr002 3 RA C1' 2rs2_ambr002 3 RA C2' 2rs2_ambr002 3 RA C3' parsed_2rs2 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.0 -19.0 . 2rs2_ambr002 3 RA C1' 2rs2_ambr002 3 RA C2' 2rs2_ambr002 3 RA C3' 2rs2_ambr002 3 RA C4' parsed_2rs2 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.2 35.2 . 2rs2_ambr002 3 RA C2' 2rs2_ambr002 3 RA C3' 2rs2_ambr002 3 RA C4' 2rs2_ambr002 3 RA O4' parsed_2rs2 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -13.7 16.3 . 2rs2_ambr002 3 RA C3' 2rs2_ambr002 3 RA C4' 2rs2_ambr002 3 RA O4' 2rs2_ambr002 3 RA C1' parsed_2rs2 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 90.0 . 2rs2_ambr002 4 RG O4' 2rs2_ambr002 4 RG C1' 2rs2_ambr002 4 RG N9 2rs2_ambr002 4 RG C4 parsed_2rs2 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 300.0 . 2rs2_ambr002 5 RU3 O4' 2rs2_ambr002 5 RU3 C1' 2rs2_ambr002 5 RU3 N1 2rs2_ambr002 5 RU3 C2 parsed_2rs2 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.3 -7.3 . 2rs2_ambr002 5 RU3 C4' 2rs2_ambr002 5 RU3 O4' 2rs2_ambr002 5 RU3 C1' 2rs2_ambr002 5 RU3 C2' parsed_2rs2 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19.8 49.8 . 2rs2_ambr002 5 RU3 O4' 2rs2_ambr002 5 RU3 C1' 2rs2_ambr002 5 RU3 C2' 2rs2_ambr002 5 RU3 C3' parsed_2rs2 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.0 -19.0 . 2rs2_ambr002 5 RU3 C1' 2rs2_ambr002 5 RU3 C2' 2rs2_ambr002 5 RU3 C3' 2rs2_ambr002 5 RU3 C4' parsed_2rs2 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.2 35.2 . 2rs2_ambr002 5 RU3 C2' 2rs2_ambr002 5 RU3 C3' 2rs2_ambr002 5 RU3 C4' 2rs2_ambr002 5 RU3 O4' parsed_2rs2 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -13.7 16.3 . 2rs2_ambr002 5 RU3 C3' 2rs2_ambr002 5 RU3 C4' 2rs2_ambr002 5 RU3 O4' 2rs2_ambr002 5 RU3 C1' parsed_2rs2 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
;
1511 atoms read from pdb file leap.pdb.
5 ILE CHI1: (5 ILE N)-(5 ILE CA)-(5 ILE CB)-(5 ILE CG1) 270.0 330.0
;
1 1 2 71 parsed_2rs2 1
2 "8 LEU CHI1: (8 LEU N)-(8 LEU CA)-(8 LEU CB)-(8 LEU CG) 270.0 330.0" 6 1 6 70 parsed_2rs2 1
3 "10 TRP CHI1: (10 TRP N)-(10 TRP CA)-(10 TRP CB)-(10 TRP CG) 270.0 330.0" 10 1 10 75 parsed_2rs2 1
4 "27 VAL CHI1: (27 VAL N)-(27 VAL CA)-(27 VAL CB)-(27 VAL CG1) 270.0 330.0" 14 1 14 76 parsed_2rs2 1
5 "32 VAL CHI1: (32 VAL N)-(32 VAL CA)-(32 VAL CB)-(32 VAL CG1) 150.0 210.0" 18 1 18 76 parsed_2rs2 1
6 "47 VAL CHI1: (47 VAL N)-(47 VAL CA)-(47 VAL CB)-(47 VAL CG1) 150.0 210.0" 22 1 22 76 parsed_2rs2 1
7 "55 VAL CHI1: (55 VAL N)-(55 VAL CA)-(55 VAL CB)-(55 VAL CG1) 150.0 210.0" 26 1 26 76 parsed_2rs2 1
8 "58 VAL CHI1: (58 VAL N)-(58 VAL CA)-(58 VAL CB)-(58 VAL CG1) 150.0 210.0" 30 1 30 76 parsed_2rs2 1
9 "77 PHE CHI1: (77 PHE N)-(77 PHE CA)-(77 PHE CB)-(77 PHE CG) 250.0 330.0" 34 1 34 75 parsed_2rs2 1
10 "85 RG CHI: (85 RG5 O4')-(85 RG5 C1')-(85 RG5 N9)-(85 RG5 C4) 120.0 300.0" 38 1 38 76 parsed_2rs2 1
11 "85 RG NU0: (85 RG5 C4')-(85 RG5 O4')-(85 RG5 C1')-(85 RG5 C2') -37.3 -7.3" 42 1 42 78 parsed_2rs2 1
12 "85 RG NU1: (85 RG5 O4')-(85 RG5 C1')-(85 RG5 C2')-(85 RG5 C3') 19.8 49.8" 46 1 46 78 parsed_2rs2 1
13 "85 RG NU2: (85 RG5 C1')-(85 RG5 C2')-(85 RG5 C3')-(85 RG5 C4') -49.0 -19.0" 50 1 50 78 parsed_2rs2 1
14 "85 RG NU3: (85 RG5 C2')-(85 RG5 C3')-(85 RG5 C4')-(85 RG5 O4') 5.2 35.2" 54 1 54 78 parsed_2rs2 1
15 "85 RG NU4: (85 RG5 C3')-(85 RG5 C4')-(85 RG5 O4')-(85 RG5 C1') -13.7 16.3" 58 1 58 78 parsed_2rs2 1
16 "86 RU CHI: (86 RU O4')-(86 RU C1')-(86 RU N1)-(86 RU C2) 120.0 300.0" 62 1 62 72 parsed_2rs2 1
17 "86 RU NU0: (86 RU C4')-(86 RU O4')-(86 RU C1')-(86 RU C2') -37.3 -7.3" 66 1 66 74 parsed_2rs2 1
18 "86 RU NU1: (86 RU O4')-(86 RU C1')-(86 RU C2')-(86 RU C3') 19.8 49.8" 70 1 70 74 parsed_2rs2 1
19 "86 RU NU2: (86 RU C1')-(86 RU C2')-(86 RU C3')-(86 RU C4') -49.0 -19.0" 74 1 74 74 parsed_2rs2 1
20 "86 RU NU3: (86 RU C2')-(86 RU C3')-(86 RU C4')-(86 RU O4') 5.2 35.2" 78 1 78 74 parsed_2rs2 1
21 "86 RU NU4: (86 RU C3')-(86 RU C4')-(86 RU O4')-(86 RU C1') -13.7 16.3" 82 1 82 74 parsed_2rs2 1
22 "87 RA CHI: (87 RA O4')-(87 RA C1')-(87 RA N9)-(87 RA C4) 120.0 300.0" 86 1 86 72 parsed_2rs2 1
23 "87 RA NU0: (87 RA C4')-(87 RA O4')-(87 RA C1')-(87 RA C2') -37.3 -7.3" 90 1 90 74 parsed_2rs2 1
24 "87 RA NU1: (87 RA O4')-(87 RA C1')-(87 RA C2')-(87 RA C3') 19.8 49.8" 94 1 94 74 parsed_2rs2 1
25 "87 RA NU2: (87 RA C1')-(87 RA C2')-(87 RA C3')-(87 RA C4') -49.0 -19.0" 98 1 98 74 parsed_2rs2 1
26 "87 RA NU3: (87 RA C2')-(87 RA C3')-(87 RA C4')-(87 RA O4') 5.2 35.2" 102 1 102 74 parsed_2rs2 1
27 "87 RA NU4: (87 RA C3')-(87 RA C4')-(87 RA O4')-(87 RA C1') -13.7 16.3" 106 1 106 74 parsed_2rs2 1
28 "88 RG CHI: (88 RG O4')-(88 RG C1')-(88 RG N9)-(88 RG C4) -30.0 90.0" 110 1 110 72 parsed_2rs2 1
29 "89 RU CHI: (89 RU3 O4')-(89 RU3 C1')-(89 RU3 N1)-(89 RU3 C2) 120.0 300.0" 114 1 114 76 parsed_2rs2 1
30 "89 RU NU0: (89 RU3 C4')-(89 RU3 O4')-(89 RU3 C1')-(89 RU3 C2') -37.3 -7.3" 118 1 118 78 parsed_2rs2 1
31 "89 RU NU1: (89 RU3 O4')-(89 RU3 C1')-(89 RU3 C2')-(89 RU3 C3') 19.8 49.8" 122 1 122 78 parsed_2rs2 1
32 "89 RU NU2: (89 RU3 C1')-(89 RU3 C2')-(89 RU3 C3')-(89 RU3 C4') -49.0 -19.0" 126 1 126 78 parsed_2rs2 1
33 "89 RU NU3: (89 RU3 C2')-(89 RU3 C3')-(89 RU3 C4')-(89 RU3 O4') 5.2 35.2" 130 1 130 78 parsed_2rs2 1
34 "89 RU NU4: (89 RU3 C3')-(89 RU3 C4')-(89 RU3 O4')-(89 RU3 C1') -13.7 16.3" 134 1 134 78 parsed_2rs2 1
stop_
save_
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