NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
32915 |
1hej   |
4900 | cing | recoord | 2-parsed | STAR | dihedral angle | 54 |
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" 0 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_8
_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 8
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 559 . C . 560 . N . 560 . CA . 560 . C parsed_1hej 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 561 . C . 562 . N . 562 . CA . 562 . C parsed_1hej 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 562 . C . 563 . N . 563 . CA . 563 . C parsed_1hej 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 563 . C . 564 . N . 564 . CA . 564 . C parsed_1hej 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 564 . C . 565 . N . 565 . CA . 565 . C parsed_1hej 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 565 . C . 566 . N . 566 . CA . 566 . C parsed_1hej 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 567 . C . 568 . N . 568 . CA . 568 . C parsed_1hej 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 568 . C . 569 . N . 569 . CA . 569 . C parsed_1hej 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 571 . C . 572 . N . 572 . CA . 572 . C parsed_1hej 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 572 . C . 573 . N . 573 . CA . 573 . C parsed_1hej 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 573 . C . 574 . N . 574 . CA . 574 . C parsed_1hej 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 574 . C . 575 . N . 575 . CA . 575 . C parsed_1hej 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 575 . C . 576 . N . 576 . CA . 576 . C parsed_1hej 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 576 . C . 577 . N . 577 . CA . 577 . C parsed_1hej 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 577 . C . 578 . N . 578 . CA . 578 . C parsed_1hej 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 578 . C . 579 . N . 579 . CA . 579 . C parsed_1hej 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 579 . C . 580 . N . 580 . CA . 580 . C parsed_1hej 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -300.0 -60.0 . . 581 . C . 582 . N . 582 . CA . 582 . C parsed_1hej 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 584 . C . 585 . N . 585 . CA . 585 . C parsed_1hej 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 585 . C . 586 . N . 586 . CA . 586 . C parsed_1hej 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 586 . C . 587 . N . 587 . CA . 587 . C parsed_1hej 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 587 . C . 588 . N . 588 . CA . 588 . C parsed_1hej 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 588 . C . 589 . N . 589 . CA . 589 . C parsed_1hej 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 589 . C . 590 . N . 590 . CA . 590 . C parsed_1hej 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 592 . C . 593 . N . 593 . CA . 593 . C parsed_1hej 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 595 . C . 596 . N . 596 . CA . 596 . C parsed_1hej 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 596 . C . 597 . N . 597 . CA . 597 . C parsed_1hej 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 598 . C . 599 . N . 599 . CA . 599 . C parsed_1hej 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 599 . C . 600 . N . 600 . CA . 600 . C parsed_1hej 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 601 . C . 602 . N . 602 . CA . 602 . C parsed_1hej 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 602 . C . 603 . N . 603 . CA . 603 . C parsed_1hej 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 604 . C . 605 . N . 605 . CA . 605 . C parsed_1hej 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 605 . C . 606 . N . 606 . CA . 606 . C parsed_1hej 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 606 . C . 607 . N . 607 . CA . 607 . C parsed_1hej 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 611 . C . 612 . N . 612 . CA . 612 . C parsed_1hej 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 612 . C . 613 . N . 613 . CA . 613 . C parsed_1hej 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 613 . C . 614 . N . 614 . CA . 614 . C parsed_1hej 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 614 . C . 615 . N . 615 . CA . 615 . C parsed_1hej 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 615 . C . 616 . N . 616 . CA . 616 . C parsed_1hej 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 617 . C . 618 . N . 618 . CA . 618 . C parsed_1hej 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 621 . C . 622 . N . 622 . CA . 622 . C parsed_1hej 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 622 . C . 623 . N . 623 . CA . 623 . C parsed_1hej 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -300.0 -60.0 . . 624 . C . 625 . N . 625 . CA . 625 . C parsed_1hej 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 625 . C . 626 . N . 626 . CA . 626 . C parsed_1hej 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 626 . C . 627 . N . 627 . CA . 627 . C parsed_1hej 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 628 . C . 629 . N . 629 . CA . 629 . C parsed_1hej 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 632 . C . 633 . N . 633 . CA . 633 . C parsed_1hej 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 634 . C . 635 . N . 635 . CA . 635 . C parsed_1hej 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 635 . C . 636 . N . 636 . CA . 636 . C parsed_1hej 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 638 . C . 639 . N . 639 . CA . 639 . C parsed_1hej 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 639 . C . 640 . N . 640 . CA . 640 . C parsed_1hej 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 640 . C . 641 . N . 641 . CA . 641 . C parsed_1hej 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 641 . C . 642 . N . 642 . CA . 642 . C parsed_1hej 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 642 . C . 643 . N . 643 . CA . 643 . C 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
;
RESIDUE 557 , J= 7.85676
assign (resid 556 and name C) (resid 557 and name N)
(resid 557 and name CA) (resid 557 and name C) 1.0 -120.0 60.0 2
RESIDUE 560 , J= 7.15804
;
1 1 7 2 parsed_1hej 1
2 "RESIDUE 562 , J= 9.94787" 10 1 12 2 parsed_1hej 1
3 "RESIDUE 563 , J= 10.6219" 15 1 17 2 parsed_1hej 1
4 "RESIDUE 564 , J= 9.69617" 20 1 22 2 parsed_1hej 1
5 "RESIDUE 565 , J= 10.519" 25 1 27 2 parsed_1hej 1
6 "RESIDUE 566 , J= 5.01656 LEAVE OUT INITIALLY" 30 1 32 2 parsed_1hej 1
7 "RESIDUE 568 , J= 5.04607 LEAVE OUT INITIALLY" 35 1 37 2 parsed_1hej 1
8 "RESIDUE 569 , J= 9.87951" 40 1 42 2 parsed_1hej 1
9 "RESIDUE 572 , J= 9.56549" 45 1 47 2 parsed_1hej 1
10 "RESIDUE 573 , J= 8.70881" 50 1 52 2 parsed_1hej 1
11 "RESIDUE 574 , J= 7.29854" 55 1 57 2 parsed_1hej 1
12 "RESIDUE 575 , J= 8.89475" 60 1 62 2 parsed_1hej 1
13 "RESIDUE 576 , J= 9.5876" 65 1 67 2 parsed_1hej 1
14 "RESIDUE 577 , J= 10.2307" 70 1 72 2 parsed_1hej 1
15 "RESIDUE 578 , J= 9.44365" 75 1 77 2 parsed_1hej 1
16 "RESIDUE 579 , J= 10.2636" 80 1 82 2 parsed_1hej 1
17 "RESIDUE 580 , J= 8.53668" 85 1 87 2 parsed_1hej 1
18 "RESIDUE g 582 , MANUAL CONSTRAINT" 90 1 92 2 parsed_1hej 1
19
;
RESIDUE 583 , J= 6.29406
residue 583 not included (averaging?)
RESIDUE 585 , J= 10.3989
;
95 1 101 2 parsed_1hej 1
20 "RESIDUE 586 , J= 8.38696" 104 1 106 2 parsed_1hej 1
21 "RESIDUE 587 , J= 11.3355" 109 1 111 2 parsed_1hej 1
22 "RESIDUE 588 , J= 9.95979" 114 1 116 2 parsed_1hej 1
23 "RESIDUE 589 , J= 10.011" 119 1 121 2 parsed_1hej 1
24 "RESIDUE 590 , J= 9.88762" 124 1 126 2 parsed_1hej 1
25
;
RESIDUE 592 , J= 6.84254
residue 592 not included (averaging?)
RESIDUE 593 , J= 8.82475 LEAVE OUT INITIALLY
;
129 1 135 2 parsed_1hej 1
26 "RESIDUE 596 , J= 4.10 Max value (HA peak tiny) LEAVE OUT INITIALLY" 138 1 140 2 parsed_1hej 1
27 "RESIDUE 597 , J= 8.57756" 143 1 145 2 parsed_1hej 1
28
;
RESIDUE 598 , J= 6.70309
residue 598 not included (averaging?)
RESIDUE 599 , J= 9.74712
;
148 1 154 2 parsed_1hej 1
29 "RESIDUE 600 , J= 7.24953" 157 1 159 2 parsed_1hej 1
30 "RESIDUE 602 , J= 8.49536" 162 1 164 2 parsed_1hej 1
31
;
RESIDUE 603 , J= 7.09867
MANUAL CONSTRAINT!
POSITIVE PHI!
;
167 1 170 15 parsed_1hej 1
32
;
RESIDUE 604 , J= 6.40813
residue 604 not included (averaging?)
RESIDUE 605 , J= 10.0769
;
173 1 179 2 parsed_1hej 1
33 "RESIDUE 606 , J= 9.6661" 182 1 184 2 parsed_1hej 1
34 "RESIDUE 607 , J= 9.86323" 187 1 189 2 parsed_1hej 1
35
;
RESIDUE 610 , J= 6.95946
residue 610 not included (averaging?)
RESIDUE 612 , J= 9.78486
;
192 1 198 2 parsed_1hej 1
36 "RESIDUE 613 , J= 9.96772" 201 1 203 2 parsed_1hej 1
37 "RESIDUE 614 , J= 11.0418" 206 1 208 2 parsed_1hej 1
38 "RESIDUE 615 , J= 9.88357" 211 1 213 2 parsed_1hej 1
39 "RESIDUE 616 , J= 10.164" 216 1 218 2 parsed_1hej 1
40 "RESIDUE 618 , J= 10.4475" 221 1 223 2 parsed_1hej 1
41 "RESIDUE 622 , J= 8.38084" 226 1 228 2 parsed_1hej 1
42 "RESIDUE 623 , J= 9.84688" 231 1 233 2 parsed_1hej 1
43 "RESIDUE g 625 , MANUAL CONSTRAINT" 236 1 238 2 parsed_1hej 1
44 "RESIDUE 626 , J= 9.95582" 241 1 243 2 parsed_1hej 1
45 "RESIDUE 627 , J= 10.4919" 246 1 248 2 parsed_1hej 1
46 "RESIDUE 629 , J= 8.58336" 251 1 253 2 parsed_1hej 1
47
;
RESIDUE 630 , J= 5.848
residue 630 not included (averaging?)
RESIDUE 631 , J= 6.65547
residue 631 not included (averaging?)
RESIDUE 633 , J= 9.56549
;
256 1 266 2 parsed_1hej 1
48 "RESIDUE 635 , J= 5.07533 LEAVE OUT INITIALLY" 269 1 271 2 parsed_1hej 1
49 "RESIDUE 636 , J= 4.10 Max value (HA peak tiny) LEAVE OUT INITIALLY" 274 1 276 2 parsed_1hej 1
50 "RESIDUE 639 , J= 8.99992" 279 1 281 2 parsed_1hej 1
51 "RESIDUE 640 , J= 9.81807" 284 1 286 2 parsed_1hej 1
52 "RESIDUE 641 , J= 9.78903 Approximate value (overlap)" 289 1 291 2 parsed_1hej 1
53 "RESIDUE 642 , J= 9.51635" 294 1 296 2 parsed_1hej 1
54 "RESIDUE 643 , J= 8.25644" 299 1 301 2 parsed_1hej 1
stop_
save_
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