NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | item_count |
|
|
31489 |
1ef5   |
cing | recoord | dress | 2-parsed | STAR | dihedral angle | 54 |
data_1ef5_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ef5
_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_1ef5 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ef5
_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 1ef5 "Master copy" parsed_1ef5
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ef5
_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 1ef5.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ef5 1
1 1ef5.mr . . XPLOR/CNS 2 distance NOE simple 1253 parsed_1ef5 1
1 1ef5.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 42 parsed_1ef5 1
1 1ef5.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 54 parsed_1ef5 1
1 1ef5.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ef5 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ef5
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . 648 . c . 649 . n . 649 . ca . 649 . c parsed_1ef5 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 649 . c . 650 . n . 650 . ca . 650 . c parsed_1ef5 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 650 . c . 651 . n . 651 . ca . 651 . c parsed_1ef5 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 651 . c . 652 . n . 652 . ca . 652 . c parsed_1ef5 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 652 . c . 653 . n . 653 . ca . 653 . c parsed_1ef5 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 653 . c . 654 . n . 654 . ca . 654 . c parsed_1ef5 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 654 . c . 655 . n . 655 . ca . 655 . c parsed_1ef5 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 655 . c . 656 . n . 656 . ca . 656 . c parsed_1ef5 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 664 . c . 665 . n . 665 . ca . 665 . c parsed_1ef5 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 666 . c . 667 . n . 667 . ca . 667 . c parsed_1ef5 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 667 . c . 668 . n . 668 . ca . 668 . c parsed_1ef5 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 674 . c . 675 . n . 675 . ca . 675 . c parsed_1ef5 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 676 . c . 677 . n . 677 . ca . 677 . c parsed_1ef5 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 677 . c . 678 . n . 678 . ca . 678 . c parsed_1ef5 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 678 . c . 679 . n . 679 . ca . 679 . c parsed_1ef5 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 679 . c . 680 . n . 680 . ca . 680 . c parsed_1ef5 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 680 . c . 681 . n . 681 . ca . 681 . c parsed_1ef5 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 681 . c . 682 . n . 682 . ca . 682 . c parsed_1ef5 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 682 . c . 683 . n . 683 . ca . 683 . c parsed_1ef5 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 683 . c . 684 . n . 684 . ca . 684 . c parsed_1ef5 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 696 . c . 697 . n . 697 . ca . 697 . c parsed_1ef5 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 697 . c . 698 . n . 698 . ca . 698 . c parsed_1ef5 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 698 . c . 699 . n . 699 . ca . 699 . c parsed_1ef5 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 699 . c . 700 . n . 700 . ca . 700 . c parsed_1ef5 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 707 . c . 708 . n . 708 . ca . 708 . c parsed_1ef5 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 725 . c . 726 . n . 726 . ca . 726 . c parsed_1ef5 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 726 . c . 727 . n . 727 . ca . 727 . c parsed_1ef5 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 727 . c . 728 . n . 728 . ca . 728 . c parsed_1ef5 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 728 . c . 729 . n . 729 . ca . 729 . c parsed_1ef5 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 729 . c . 730 . n . 730 . ca . 730 . c parsed_1ef5 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 730 . c . 731 . n . 731 . ca . 731 . c parsed_1ef5 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 650 . n . 650 . ca . 650 . cb . 650 . sg parsed_1ef5 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 651 . n . 651 . ca . 651 . cb . 651 . cg1 parsed_1ef5 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 653 . n . 653 . ca . 653 . cb . 653 . cg parsed_1ef5 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 656 . n . 656 . ca . 656 . cb . 656 . cg1 parsed_1ef5 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 663 . n . 663 . ca . 663 . cb . 663 . cg parsed_1ef5 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 665 . n . 665 . ca . 665 . cb . 665 . cg parsed_1ef5 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 678 . n . 678 . ca . 678 . cb . 678 . cg1 parsed_1ef5 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 687 . n . 687 . ca . 687 . cb . 687 . cg parsed_1ef5 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 688 . n . 688 . ca . 688 . cb . 688 . cg parsed_1ef5 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 689 . n . 689 . ca . 689 . cb . 689 . cg parsed_1ef5 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 691 . n . 691 . ca . 691 . cb . 691 . cg parsed_1ef5 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 700 . n . 700 . ca . 700 . cb . 700 . cg parsed_1ef5 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 707 . n . 707 . ca . 707 . cb . 707 . cg parsed_1ef5 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 709 . n . 709 . ca . 709 . cb . 709 . cg1 parsed_1ef5 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 716 . n . 716 . ca . 716 . cb . 716 . cg1 parsed_1ef5 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 722 . n . 722 . ca . 722 . cb . 722 . og parsed_1ef5 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 723 . n . 723 . ca . 723 . cb . 723 . cg parsed_1ef5 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 725 . n . 725 . ca . 725 . cb . 725 . cg parsed_1ef5 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 726 . n . 726 . ca . 726 . cb . 726 . cg parsed_1ef5 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 727 . n . 727 . ca . 727 . cb . 727 . cg parsed_1ef5 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 728 . n . 728 . ca . 728 . cb . 728 . cg parsed_1ef5 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 732 . n . 732 . ca . 732 . cb . 732 . cg parsed_1ef5 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 734 . n . 734 . ca . 734 . cb . 734 . cg parsed_1ef5 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 "! phi angle constreints from CSI values" 1 1 1 41 parsed_1ef5 1
2 -1.00 6 56 6 63 parsed_1ef5 1
3 -1.00 11 56 11 63 parsed_1ef5 1
4 -1.00 16 56 16 63 parsed_1ef5 1
5 -1.00 21 56 21 63 parsed_1ef5 1
6 -1.00 26 56 26 63 parsed_1ef5 1
7 -1.00 31 56 31 63 parsed_1ef5 1
8 -1.00 36 56 36 63 parsed_1ef5 1
9
;
-1.00
assign (resid 662 and name c)
(resid 663 and name n)
(resid 663 and name ca)
(resid 663 and name c) 1.0 -120.0 40.0 2 ! -1.00
assign (resid 663 and name c)
(resid 664 and name n)
(resid 664 and name ca)
(resid 664 and name c) 1.0 -120.0 40.0 2 ! -1.00
;
41 56 51 64 parsed_1ef5 1
10 -1.00 56 56 56 63 parsed_1ef5 1
11 -1.00 61 56 61 63 parsed_1ef5 1
12
;
-1.00
assign (resid 668 and name c)
(resid 669 and name n)
(resid 669 and name ca)
(resid 669 and name c) 1.0 -120.0 40.0 2 ! -1.00
assign (resid 669 and name c)
(resid 670 and name n)
(resid 670 and name ca)
(resid 670 and name c) 1.0 -120.0 40.0 2 ! -1.00
;
66 56 76 64 parsed_1ef5 1
13 1.00 81 56 81 62 parsed_1ef5 1
14 1.00 86 56 86 62 parsed_1ef5 1
15 1.00 91 56 91 62 parsed_1ef5 1
16 1.00 96 56 96 62 parsed_1ef5 1
17 1.00 101 56 101 62 parsed_1ef5 1
18 1.00 106 56 106 62 parsed_1ef5 1
19 1.00 111 56 111 62 parsed_1ef5 1
20 1.00 116 56 116 62 parsed_1ef5 1
21 1.00 121 56 121 62 parsed_1ef5 1
22 -1.00 126 56 126 63 parsed_1ef5 1
23 -1.00 131 56 131 63 parsed_1ef5 1
24 -1.00 136 56 136 63 parsed_1ef5 1
25
;
-1.00
assign (resid 706 and name c) !
(resid 707 and name n) !
(resid 707 and name ca) !
(resid 707 and name c) 1.0 -120.0 40.0 2 ! -1.00 !
;
141 56 146 66 parsed_1ef5 1
26 -1.00 151 56 151 63 parsed_1ef5 1
27 -1.00 156 56 156 63 parsed_1ef5 1
28 -1.00 161 56 161 63 parsed_1ef5 1
29 -1.00 166 56 166 63 parsed_1ef5 1
30 -1.00 171 56 171 63 parsed_1ef5 1
31 -1.00 176 56 176 63 parsed_1ef5 1
32
;
-1.00
dihedral restraints end
! chi1 angle restraints
;
181 56 186 25 parsed_1ef5 1
33 "Cys -60" 191 58 191 69 parsed_1ef5 1
34 "Ile 180" 196 58 196 69 parsed_1ef5 1
35 "Arg 180" 201 58 201 69 parsed_1ef5 1
36 "Val g-" 206 58 206 69 parsed_1ef5 1
37 "Met 60" 211 58 211 69 parsed_1ef5 1
38 "Lys -60" 216 58 216 69 parsed_1ef5 1
39 "Val g+" 221 58 221 69 parsed_1ef5 1
40 "Asn 60" 226 58 226 69 parsed_1ef5 1
41 "Leu 60" 231 58 231 69 parsed_1ef5 1
42 "Glu -60" 236 58 236 69 parsed_1ef5 1
43 "Asp 60" 241 58 241 69 parsed_1ef5 1
44 "Gln -60" 246 58 246 69 parsed_1ef5 1
45 "Glu 60" 251 58 251 69 parsed_1ef5 1
46 "Val g+" 256 58 256 69 parsed_1ef5 1
47 "Val g-" 261 58 261 69 parsed_1ef5 1
48 "Ser 60" 266 58 266 69 parsed_1ef5 1
49 "Gln 60" 271 58 271 69 parsed_1ef5 1
50 "Asn 60" 276 58 276 69 parsed_1ef5 1
51 "Phe -60" 281 58 281 69 parsed_1ef5 1
52 "Asp 60" 286 58 286 69 parsed_1ef5 1
53 "Phe -60" 291 58 291 69 parsed_1ef5 1
54 "Lys -60" 296 58 296 69 parsed_1ef5 1
55 "Asn 60" 301 58 301 69 parsed_1ef5 1
stop_
save_
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