NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
32917 |
1hej   |
4900 | cing | recoord | 2-parsed | STAR | dihedral angle | 40 |
data_1hej_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1hej
_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_1hej 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1hej
_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 1hej "Master copy" parsed_1hej
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1hej
_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 1hej.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . XPLOR/CNS 3 distance NOE simple 813 parsed_1hej 1
1 1hej.mr . . XPLOR/CNS 4 distance NOE ambi 70 parsed_1hej 1
1 1hej.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 52 parsed_1hej 1
1 1hej.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 54 parsed_1hej 1
1 1hej.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_1hej 1
1 1hej.mr . . n/a 11 comment "Not applicable" "Not applicable" 0 parsed_1hej 1
1 1hej.mr . . "MR format" 12 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1hej 1
stop_
save_
save_CNS/XPLOR_dihedral_10
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1hej
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 10
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 565 . N . 565 . CA . 565 . CB . 565 . CG1 parsed_1hej 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 566 . N . 566 . CA . 566 . CB . 566 . CG parsed_1hej 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 568 . N . 568 . CA . 568 . CB . 568 . CG parsed_1hej 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 569 . N . 569 . CA . 569 . CB . 569 . CG parsed_1hej 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 570 . N . 570 . CA . 570 . CB . 570 . CG parsed_1hej 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 572 . N . 572 . CA . 572 . CB . 572 . CG parsed_1hej 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 573 . N . 573 . CA . 573 . CB . 573 . CG parsed_1hej 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 575 . N . 575 . CA . 575 . CB . 575 . CG parsed_1hej 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 576 . N . 576 . CA . 576 . CB . 576 . CG1 parsed_1hej 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 577 . N . 577 . CA . 577 . CB . 577 . OG1 parsed_1hej 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 578 . N . 578 . CA . 578 . CB . 578 . CG parsed_1hej 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 579 . N . 579 . CA . 579 . CB . 579 . OG parsed_1hej 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 580 . N . 580 . CA . 580 . CB . 580 . CG1 parsed_1hej 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 586 . N . 586 . CA . 586 . CB . 586 . CG parsed_1hej 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 590 . N . 590 . CA . 590 . CB . 590 . CG parsed_1hej 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 592 . N . 592 . CA . 592 . CB . 592 . CG parsed_1hej 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 593 . N . 593 . CA . 593 . CB . 593 . CG parsed_1hej 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 596 . N . 596 . CA . 596 . CB . 596 . CG parsed_1hej 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 597 . N . 597 . CA . 597 . CB . 597 . OG parsed_1hej 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 598 . N . 598 . CA . 598 . CB . 598 . CG1 parsed_1hej 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 599 . N . 599 . CA . 599 . CB . 599 . CG parsed_1hej 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 602 . N . 602 . CA . 602 . CB . 602 . CG parsed_1hej 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 607 . N . 607 . CA . 607 . CB . 607 . OG1 parsed_1hej 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 609 . N . 609 . CA . 609 . CB . 609 . OG parsed_1hej 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 612 . N . 612 . CA . 612 . CB . 612 . OG1 parsed_1hej 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 613 . N . 613 . CA . 613 . CB . 613 . CG1 parsed_1hej 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 614 . N . 614 . CA . 614 . CB . 614 . OG1 parsed_1hej 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 618 . N . 618 . CA . 618 . CB . 618 . CG parsed_1hej 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 622 . N . 622 . CA . 622 . CB . 622 . CG parsed_1hej 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 623 . N . 623 . CA . 623 . CB . 623 . OG parsed_1hej 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 624 . N . 624 . CA . 624 . CB . 624 . CG parsed_1hej 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 210.0 . . 626 . N . 626 . CA . 626 . CB . 626 . CG1 parsed_1hej 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 627 . N . 627 . CA . 627 . CB . 627 . OG1 parsed_1hej 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 628 . N . 628 . CA . 628 . CB . 628 . CG parsed_1hej 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 629 . N . 629 . CA . 629 . CB . 629 . CG parsed_1hej 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 631 . N . 631 . CA . 631 . CB . 631 . CG parsed_1hej 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 633 . N . 633 . CA . 633 . CB . 633 . OG parsed_1hej 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 640 . N . 640 . CA . 640 . CB . 640 . OG1 parsed_1hej 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 641 . N . 641 . CA . 641 . CB . 641 . SG parsed_1hej 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 643 . N . 643 . CA . 643 . CB . 643 . OG1 parsed_1hej 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 VAL 2 80 2 84 parsed_1hej 1
2 VAL 18 80 18 84 parsed_1hej 1
3 THR 20 80 20 84 parsed_1hej 1
4
;
VAL
assign (resid 583 and name N) (resid 583 and name CA)
(resid 583 and name CB) (resid 583 and name OG) 1.0 180.0 30.0 2 !SER
;
26 80 28 84 parsed_1hej 1
5
;
LEU
Note that resid 592 looks more like +60 in ECOSY in spite of all structures being
-60. Suzy 1/9/00
;
32 79 34 38 parsed_1hej 1
6 LEU 36 79 36 83 parsed_1hej 1
7 SER 42 77 42 81 parsed_1hej 1
8 VAL 44 80 44 84 parsed_1hej 1
9 THR 50 80 50 84 parsed_1hej 1
10 SER 52 77 52 81 parsed_1hej 1
11 THR 54 80 54 84 parsed_1hej 1
12 VAL 56 80 56 84 parsed_1hej 1
13 THR 58 80 58 84 parsed_1hej 1
14 VAL 68 80 68 84 parsed_1hej 1
15 THR 70 80 70 84 parsed_1hej 1
16
;
assign (resid 636 and name N) (resid 636 and name CA)
(resid 636 and name CB) (resid 636 and name OG1) 1.0 60.0 30.0 2 !THR
;
79 1 80 84 parsed_1hej 1
17 THR 82 80 82 84 parsed_1hej 1
18 CYS 84 79 84 83 parsed_1hej 1
19 THR 86 79 86 83 parsed_1hej 1
stop_
save_
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