Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
28970 | 1acz RC | cing | 2-parsed | STAR | dihedral angle | 110 |
data_1acz_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1acz
_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_1acz 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1acz
_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 1acz "Master copy" parsed_1acz
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1acz
_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 1acz.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1acz 1
1 1acz.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1acz 1
1 1acz.mr . . XPLOR/CNS 3 distance NOE simple 718 parsed_1acz 1
1 1acz.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1acz 1
1 1acz.mr . . XPLOR/CNS 5 distance NOE simple 73 parsed_1acz 1
1 1acz.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 92 parsed_1acz 1
1 1acz.mr . . XPLOR/CNS 7 distance NOE ambi 35 parsed_1acz 1
1 1acz.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 110 parsed_1acz 1
1 1acz.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1acz 1
1 1acz.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1acz 1
stop_
save_
save_CNS/XPLOR_dihedral_8
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1acz
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 513 . C . 514 . N . 514 . CA . 514 . C parsed_1acz 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 514 . C . 515 . N . 515 . CA . 515 . C parsed_1acz 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 515 . C . 516 . N . 516 . CA . 516 . C parsed_1acz 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 516 . C . 517 . N . 517 . CA . 517 . C parsed_1acz 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 517 . C . 518 . N . 518 . CA . 518 . C parsed_1acz 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 518 . C . 519 . N . 519 . CA . 519 . C parsed_1acz 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 519 . C . 520 . N . 520 . CA . 520 . C parsed_1acz 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 520 . C . 521 . N . 521 . CA . 521 . C parsed_1acz 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 522 . C . 523 . N . 523 . CA . 523 . C parsed_1acz 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 530 . C . 531 . N . 531 . CA . 531 . C parsed_1acz 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 531 . C . 532 . N . 532 . CA . 532 . C parsed_1acz 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 532 . C . 533 . N . 533 . CA . 533 . C parsed_1acz 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 533 . C . 534 . N . 534 . CA . 534 . C parsed_1acz 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 535 . C . 536 . N . 536 . CA . 536 . C parsed_1acz 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 536 . C . 537 . N . 537 . CA . 537 . C parsed_1acz 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 537 . C . 538 . N . 538 . CA . 538 . C parsed_1acz 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 538 . C . 539 . N . 539 . CA . 539 . C parsed_1acz 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 542 . C . 543 . N . 543 . CA . 543 . C parsed_1acz 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 544 . C . 545 . N . 545 . CA . 545 . C parsed_1acz 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 545 . C . 546 . N . 546 . CA . 546 . C parsed_1acz 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 546 . C . 547 . N . 547 . CA . 547 . C parsed_1acz 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 547 . C . 548 . N . 548 . CA . 548 . C parsed_1acz 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 548 . C . 549 . N . 549 . CA . 549 . C parsed_1acz 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 549 . C . 550 . N . 550 . CA . 550 . C parsed_1acz 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 551 . C . 552 . N . 552 . CA . 552 . C parsed_1acz 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 552 . C . 553 . N . 553 . CA . 553 . C parsed_1acz 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 553 . C . 554 . N . 554 . CA . 554 . C parsed_1acz 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 556 . C . 557 . N . 557 . CA . 557 . C parsed_1acz 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 557 . C . 558 . N . 558 . CA . 558 . C parsed_1acz 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 558 . C . 559 . N . 559 . CA . 559 . C parsed_1acz 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 563 . C . 564 . N . 564 . CA . 564 . C parsed_1acz 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 565 . C . 566 . N . 566 . CA . 566 . C parsed_1acz 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 566 . C . 567 . N . 567 . CA . 567 . C parsed_1acz 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 568 . C . 569 . N . 569 . CA . 569 . C parsed_1acz 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 570 . C . 571 . N . 571 . CA . 571 . C parsed_1acz 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 572 . C . 573 . N . 573 . CA . 573 . C parsed_1acz 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 573 . C . 574 . N . 574 . CA . 574 . C parsed_1acz 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 574 . C . 575 . N . 575 . CA . 575 . C parsed_1acz 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 575 . C . 576 . N . 576 . CA . 576 . C parsed_1acz 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 576 . C . 577 . N . 577 . CA . 577 . C parsed_1acz 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 580 . C . 581 . N . 581 . CA . 581 . C parsed_1acz 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 581 . C . 582 . N . 582 . CA . 582 . C parsed_1acz 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 583 . C . 584 . N . 584 . CA . 584 . C parsed_1acz 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 584 . C . 585 . N . 585 . CA . 585 . C parsed_1acz 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 586 . C . 587 . N . 587 . CA . 587 . C parsed_1acz 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 587 . C . 588 . N . 588 . CA . 588 . C parsed_1acz 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 588 . C . 589 . N . 589 . CA . 589 . C parsed_1acz 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 592 . C . 593 . N . 593 . CA . 593 . C parsed_1acz 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 595 . C . 596 . N . 596 . CA . 596 . C parsed_1acz 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 596 . C . 597 . N . 597 . CA . 597 . C parsed_1acz 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 598 . C . 599 . N . 599 . CA . 599 . C parsed_1acz 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 608 . C . 609 . N . 609 . CA . 609 . C parsed_1acz 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 609 . C . 610 . N . 610 . CA . 610 . C parsed_1acz 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 610 . C . 611 . N . 611 . CA . 611 . C parsed_1acz 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 611 . C . 612 . N . 612 . CA . 612 . C parsed_1acz 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 612 . C . 613 . N . 613 . CA . 613 . C parsed_1acz 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 613 . C . 614 . N . 614 . CA . 614 . C parsed_1acz 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 615 . C . 616 . N . 616 . CA . 616 . C parsed_1acz 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 520 . N . 520 . CA . 520 . CB . 520 . CG parsed_1acz 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 527 . N . 527 . CA . 527 . CB . 527 . CG parsed_1acz 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 529 . N . 529 . CA . 529 . CB . 529 . CG parsed_1acz 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 539 . N . 539 . CA . 539 . CB . 539 . CG parsed_1acz 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 544 . N . 544 . CA . 544 . CB . 544 . CG parsed_1acz 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 552 . N . 552 . CA . 552 . CB . 552 . OG parsed_1acz 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 554 . N . 554 . CA . 554 . CB . 554 . CG parsed_1acz 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 564 . N . 564 . CA . 564 . CB . 564 . CG parsed_1acz 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 585 . N . 585 . CA . 585 . CB . 585 . CG parsed_1acz 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 595 . N . 595 . CA . 595 . CB . 595 . CG parsed_1acz 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 556 . N . 556 . CA . 556 . CB . 556 . CG parsed_1acz 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 515 . N . 515 . CA . 515 . CB . 515 . CG1 parsed_1acz 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 517 . N . 517 . CA . 517 . CB . 517 . CG1 parsed_1acz 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 534 . N . 534 . CA . 534 . CB . 534 . CG1 parsed_1acz 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 565 . N . 565 . CA . 565 . CB . 565 . CG1 parsed_1acz 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 567 . N . 567 . CA . 567 . CB . 567 . CG1 parsed_1acz 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 588 . N . 588 . CA . 588 . CB . 588 . CG1 parsed_1acz 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 600 . N . 600 . CA . 600 . CB . 600 . CG1 parsed_1acz 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 611 . N . 611 . CA . 611 . CB . 611 . CG1 parsed_1acz 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 513 . N . 513 . CA . 513 . CB . 513 . OG1 parsed_1acz 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 525 . N . 525 . CA . 525 . CB . 525 . OG1 parsed_1acz 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 526 . N . 526 . CA . 526 . CB . 526 . OG1 parsed_1acz 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 545 . N . 545 . CA . 545 . CB . 545 . OG1 parsed_1acz 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 566 . N . 566 . CA . 566 . CB . 566 . OG1 parsed_1acz 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 568 . N . 568 . CA . 568 . CB . 568 . OG1 parsed_1acz 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 608 . N . 608 . CA . 608 . CB . 608 . OG1 parsed_1acz 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 610 . N . 610 . CA . 610 . CB . 610 . OG1 parsed_1acz 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 612 . N . 612 . CA . 612 . CB . 612 . OG1 parsed_1acz 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 519 . N . 519 . CA . 519 . CB . 519 . CG parsed_1acz 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 521 . N . 521 . CA . 521 . CB . 521 . CG parsed_1acz 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 522 . N . 522 . CA . 522 . CB . 522 . OG1 parsed_1acz 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 524 . N . 524 . CA . 524 . CB . 524 . OG1 parsed_1acz 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 530 . N . 530 . CA . 530 . CB . 530 . CG parsed_1acz 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 542 . N . 542 . CA . 542 . CB . 542 . CG parsed_1acz 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 545 . N . 545 . CA . 545 . CB . 545 . OG1 parsed_1acz 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 547 . N . 547 . CA . 547 . CB . 547 . CG parsed_1acz 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 551 . N . 551 . CA . 551 . CB . 551 . CG parsed_1acz 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 557 . N . 557 . CA . 557 . CB . 557 . OG1 parsed_1acz 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 563 . N . 563 . CA . 563 . CB . 563 . CG parsed_1acz 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 569 . N . 569 . CA . 569 . CB . 569 . CG parsed_1acz 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 575 . N . 575 . CA . 575 . CB . 575 . CG parsed_1acz 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 576 . N . 576 . CA . 576 . CB . 576 . CG parsed_1acz 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 577 . N . 577 . CA . 577 . CB . 577 . CG parsed_1acz 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 579 . N . 579 . CA . 579 . CB . 579 . CG parsed_1acz 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 581 . N . 581 . CA . 581 . CB . 581 . CG parsed_1acz 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 583 . N . 583 . CA . 583 . CB . 583 . CG parsed_1acz 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 590 . N . 590 . CA . 590 . CB . 590 . CG parsed_1acz 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 591 . N . 591 . CA . 591 . CB . 591 . CG parsed_1acz 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 592 . N . 592 . CA . 592 . CB . 592 . OG parsed_1acz 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 597 . N . 597 . CA . 597 . CB . 597 . CG parsed_1acz 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 598 . N . 598 . CA . 598 . CB . 598 . CG parsed_1acz 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 613 . N . 613 . CA . 613 . CB . 613 . CG parsed_1acz 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
;
dihedral.tbl
for SBD/bCD complex
"!" = not used due to pk ol
"!!" = not measured/can't measure (ol); free SBD values in ( )
set message=off echo=off end
;
1 1 8 2 parsed_1acz 1
2
;
phi restraints----------------------------------------------OK 200696----------
J >= 8.0, -120 +/- 40
7.0 <= J < 8.0, -120 +/- 50
J <= 5.5, -65 +/- 25
!assign (resid 512 and name C) (resid 513 and name N)
! (resid 513 and name CA) (resid 513 and name C) 1.0 -65.0 25.0 2 !(T513) (2.45)
;
10 1 17 88 parsed_1acz 1
3 "A514 10.3" 19 73 19 83 parsed_1acz 1
4 "V515 9.5 (10.59) ol" 21 73 21 93 parsed_1acz 1
5 "A516 >8.0" 23 73 23 83 parsed_1acz 1
6 "V517 14.5" 25 73 25 83 parsed_1acz 1
7 "T518 >8.0" 27 73 27 84 parsed_1acz 1
8 "F519 10.8 (10.80) poor fit" 29 73 29 100 parsed_1acz 1
9 "D520 11.1" 31 73 31 83 parsed_1acz 1
10
;
L521 large, wk pk
assign (resid 521 and name C) (resid 522 and name N)
(resid 522 and name CA) (resid 522 and name C) 1.0 -120.0 40.0 2 !T522 9.5 ol T568
;
33 73 35 91 parsed_1acz 1
11
;
A523 9.7
assign (resid 523 and name C) (resid 524 and name N)
(resid 524 and name CA) (resid 524 and name C) 1.0 -65.0 25.0 2 !T524 (5.22) ol F575,T612
!assign (resid 529 and name C) (resid 530 and name N)
! (resid 530 and name CA) (resid 530 and name C) 1.0 -120.0 40.0 2 !N530 (10.63)
;
37 73 41 88 parsed_1acz 1
12 "I531 lge,br (1.35)" 43 73 43 92 parsed_1acz 1
13 "Y532 13.3 (11.20)" 45 73 45 91 parsed_1acz 1
14 "L533 13.0 wk" 47 73 47 86 parsed_1acz 1
15 "V534 11.7 (8.94)" 49 73 49 90 parsed_1acz 1
16 "S536 9.3" 51 73 51 82 parsed_1acz 1
17 "I537 8.9 (9.37)" 53 73 53 89 parsed_1acz 1
18 "S538 2.4" 55 72 55 81 parsed_1acz 1
19
;
Q539 4.6 single value
assign (resid 539 and name C) (resid 540 and name N)
(resid 540 and name CA) (resid 540 and name C) 1.0 -120.0 40.0 2 !L540 12.5 ol E573
assign (resid 540 and name C) (resid 541 and name N)
(resid 541 and name CA) (resid 541 and name C) 1.0 maybe add later; G541 alpha_3.94ppm = 3.5Hz, alpha_3.65ppm = 8.4Hz
;
57 72 61 126 parsed_1acz 1
20 "W543 7.5" 63 73 63 82 parsed_1acz 1
21 "T545 4.2" 65 72 65 81 parsed_1acz 1
22 "S546 3.3" 67 72 67 81 parsed_1acz 1
23 "D547 11.3 (10.59)" 69 73 69 91 parsed_1acz 1
24 "G548 4.6 & 2.5" 71 72 71 87 parsed_1acz 1
25 "I549 12.6 (9.96)" 73 73 73 90 parsed_1acz 1
26 "A550 2.5" 75 72 75 81 parsed_1acz 1
27 "S552 11.3 (10.97)" 77 73 77 91 parsed_1acz 1
28 "A553 9.6 (10.30)" 79 73 79 90 parsed_1acz 1
29
;
D554 4.9
!assign (resid 554 and name C) (resid 555 and name N)
! (resid 555 and name CA) (resid 555 and name C) 1.0 -120.0 40.0 2 !K555 (10.13)
;
81 72 83 88 parsed_1acz 1
30 "T557 10.0 (8.44)" 85 73 85 90 parsed_1acz 1
31 "S558 sml" 87 72 87 81 parsed_1acz 1
32
;
S559 8.6
!assign (resid 559 and name C) (resid 560 and name N)
! (resid 560 and name CA) (resid 560 and name C) 1.0 -120.0 40.0 2 !D560 (9.45)
!assign (resid 561 and name C) (resid 562 and name N)
! (resid 562 and name CA) (resid 562 and name C) 1.0 -120.0 40.0 2 !L562 (9.67)
!assign (resid 562 and name C) (resid 563 and name N)
! (resid 563 and name CA) (resid 563 and name C) 1.0 -120.0 40.0 2 !W563 (14.01)
;
89 73 95 88 parsed_1acz 1
33 "Y564 11.5 single value" 97 73 97 96 parsed_1acz 1
34 "T566 large" 99 73 99 84 parsed_1acz 1
35 "V567 11.4 (11.05)" 101 73 101 91 parsed_1acz 1
36 "L569 13.8" 103 73 103 83 parsed_1acz 1
37 "A571 large" 105 73 105 84 parsed_1acz 1
38 "E573 11.0" 107 73 107 83 parsed_1acz 1
39 "S574 10.4 (9.67)" 109 73 109 90 parsed_1acz 1
40 "F575 9.4" 111 73 111 82 parsed_1acz 1
41 "E576 large single value" 113 73 113 97 parsed_1acz 1
42 "Y577 10.0 (8.61)" 115 73 115 90 parsed_1acz 1
43 "R581 12.2 (12.12)" 117 73 117 91 parsed_1acz 1
44 "I582 12.0" 119 73 119 83 parsed_1acz 1
45 "S584 1.6" 121 72 121 81 parsed_1acz 1
46
;
D585 10.2
!assign (resid 585 and name C) (resid 586 and name N)
! (resid 586 and name CA) (resid 586 and name C) 1.0 -65.0 25.0 2 !D586 (3.38)
;
123 73 125 86 parsed_1acz 1
47 "S587 7.4 (7.67)" 127 73 127 89 parsed_1acz 1
48 "V588 large (10.80)" 129 73 129 92 parsed_1acz 1
49
;
E589 12.9 (10.46) poor fit
!assign (resid 589 and name C) (resid 590 and name N)
! (resid 590 and name CA) (resid 590 and name C) 1.0 -120.0 40.0 2 !W590 (8.44)
;
131 73 133 87 parsed_1acz 1
50 "D593 3.9 (4.39)" 135 72 135 88 parsed_1acz 1
51 "R596 9.8" 137 73 137 82 parsed_1acz 1
52 "E597 10.8" 139 73 139 83 parsed_1acz 1
53
;
T599 8.3 (9.29)
!assign (resid 599 and name C) (resid 600 and name N)
! (resid 600 and name CA) (resid 600 and name C) 1.0 -65.0 25.0 2 !V600 (1.86)
!assign (resid 607 and name C) (resid 608 and name N)
! (resid 608 and name CA) (resid 608 and name C) 1.0 -120.0 40.0 2 !T608 (12.49)
;
141 73 145 88 parsed_1acz 1
54 "A609 12.4" 147 73 147 83 parsed_1acz 1
55 "T610 12.7" 149 73 149 83 parsed_1acz 1
56 "V611 13.1" 151 73 151 83 parsed_1acz 1
57 "T612 9.5 (11.65)" 153 73 153 90 parsed_1acz 1
58 "D613 12.2 (9.62)" 155 73 155 90 parsed_1acz 1
59 "T614 12.9" 157 73 157 83 parsed_1acz 1
60
;
R616 9.2
chi1 restraints beta-methylenes single predominant rotamers---------------OK 240696----
;
159 73 162 2 parsed_1acz 1
61 D520 164 73 164 78 parsed_1acz 1
62 Y527 166 73 166 78 parsed_1acz 1
63 E529 168 72 168 77 parsed_1acz 1
64 Q539 170 73 170 78 parsed_1acz 1
65 E544 172 73 172 78 parsed_1acz 1
66 S552 174 73 174 78 parsed_1acz 1
67 D554 176 72 176 77 parsed_1acz 1
68 Y564 178 72 178 77 parsed_1acz 1
69 D585 180 72 180 77 parsed_1acz 1
70
;
N595
chi1 beta-methylenes 60 deg rotamer only can be excluded (not SS assigned)--OK 240696-
assign (resid 556 and name N) (resid 556 and name CA)
(resid 556 and name CB) (resid 556 and name CG) 1.0 -120.0 90.0 2 !Y556
after prelim calc, above dihedral converged so now constrain to following (171096)------
;
182 72 188 90 parsed_1acz 1
71
;
Y556
chi1 valines---------------------------------------------------OK 210696--------------
;
190 73 193 2 parsed_1acz 1
72 "g1=0.36, g2=0.73" 195 74 195 91 parsed_1acz 1
73 "g1=-0.12, g2=0.92" 197 74 197 92 parsed_1acz 1
74 "g1=0.82, g2=0.69" 199 73 199 90 parsed_1acz 1
75 "g1=0.74, g2=1.00" 201 73 201 90 parsed_1acz 1
76 "gg'=0.79,0.80 (not SS assigned)" 203 74 203 106 parsed_1acz 1
77 "g1=0.35, g2=0.73" 205 74 205 91 parsed_1acz 1
78 "g1=0.93, g2=1.25" 207 74 207 91 parsed_1acz 1
79
;
g1=0.63, g2=-0.29
chi1 threonines----------------------------------------------OK 210696--------------
;
209 74 212 2 parsed_1acz 1
80 NOEs 214 73 214 78 parsed_1acz 1
81 "NOEs & pk shape" 216 74 216 90 parsed_1acz 1
82 NOEs 218 74 218 79 parsed_1acz 1
83 "NOEs & pk shape" 220 73 220 89 parsed_1acz 1
84 "60/-60, NOEs" 222 72 222 85 parsed_1acz 1
85 NOEs 224 73 224 78 parsed_1acz 1
86 NOEs 226 73 226 78 parsed_1acz 1
87 NOEs 228 73 228 78 parsed_1acz 1
88
;
NOEs
chi1 constraints added after preliminary calculation---------OK 171096-------------
where >=70% converge to (chi1 +/- 30) ==> use chi1 +/- 30 deg
where >=70% converge to (chi1 +/- 35) ==> use chi1 +/- 40 deg
*chi1 constraints added after calculation--------------------OK 221096------------
**chi1 constraints added after calculation--------------------OK 281096------------
***chi1 constraints added after calculation--------------------OK 161196------------
;
230 73 238 2 parsed_1acz 1
89 F519 240 73 240 78 parsed_1acz 1
90 L521 242 73 242 78 parsed_1acz 1
91 T522** 244 74 244 81 parsed_1acz 1
92 T524*** 246 74 246 82 parsed_1acz 1
93 N530 248 73 248 78 parsed_1acz 1
94 D542** 250 73 250 80 parsed_1acz 1
95 T545 252 73 252 78 parsed_1acz 1
96 D547 254 73 254 78 parsed_1acz 1
97 L551 256 73 256 78 parsed_1acz 1
98 T557* 258 74 258 80 parsed_1acz 1
99 W563 260 73 260 78 parsed_1acz 1
100 L569 262 73 262 78 parsed_1acz 1
101 F575 264 73 264 78 parsed_1acz 1
102 E576* 266 73 266 79 parsed_1acz 1
103 Y577* 268 73 268 79 parsed_1acz 1
104 F579 270 73 270 78 parsed_1acz 1
105 R581*** 272 73 272 81 parsed_1acz 1
106 E583** 274 73 274 80 parsed_1acz 1
107 W590 276 73 276 78 parsed_1acz 1
108 E591* 278 73 278 79 parsed_1acz 1
109 S592*** 280 73 280 81 parsed_1acz 1
110 E597 282 72 282 77 parsed_1acz 1
111 Y598 284 73 284 78 parsed_1acz 1
112
;
D613
chi2 leucine--------------------------------------------------------------------
chi2 aromatics-------------------------------------------------------
assign (resid 43 and name ca) (resid 43 and name cb)
(resid 43 and name cg) (resid 43 and name cd1) 1.0 90.0 35.0 2
chi2 leucine---------------------------------------------------------
assign (resid 12 and name ca) (resid 12 and name cb)
(resid 12 and name cg) (resid 12 and name cd1) 1.0 60.0 40.0 2
chi2 Glu---------------------------------------------------------------
assign (resid 27 and name ca) (resid 27 and name cb)
(resid 27 and name cg) (resid 27 and name cd) 1.0 180.0 40.0 2
chi2 ile-------------------------------------------------------------
assign (resid 6 and name ca) (resid 6 and name cb)
(resid 6 and name cg1) (resid 6 and name cd1) 1.0 180.0 40.0 2
chi2 asp--------------------------------------------------------------
assign (resid 46 and name ca) (resid 46 and name cb)
(resid 46 and name cg) (resid 46 and name od1) 1.0 180.0 30.0 2
;
286 73 304 72 parsed_1acz 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" 9 1 9 25 parsed_1acz 1
stop_
save_