NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
38472 |
1rjt   |
6038 | cing | 2-parsed | STAR | dihedral angle | 55 |
data_1rjt_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1rjt
_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_1rjt 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1rjt
_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 1rjt "Master copy" parsed_1rjt
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1rjt
_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 1rjt.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1rjt 1
1 1rjt.mr . . XPLOR/CNS 2 distance NOE ambi 961 parsed_1rjt 1
1 1rjt.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 55 parsed_1rjt 1
1 1rjt.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1rjt 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1rjt
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_1rjt 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1rjt 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_1rjt 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1rjt 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_1rjt 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1rjt 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_1rjt 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1rjt 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_1rjt 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1rjt 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_1rjt 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1rjt 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_1rjt 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_1rjt 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_1rjt 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_1rjt 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_1rjt 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1rjt 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_1rjt 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1rjt 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_1rjt 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1rjt 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_1rjt 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1rjt 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_1rjt 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1rjt 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_1rjt 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_1rjt 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_1rjt 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_1rjt 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1rjt 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_1rjt 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_1rjt 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_1rjt 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_1rjt 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_1rjt 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150 -90 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_1rjt 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 60 . C . 61 . N . 61 . CA . 61 . C parsed_1rjt 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 61 . N . 61 . CA . 61 . C . 62 . N parsed_1rjt 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_1rjt 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_1rjt 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_1rjt 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_1rjt 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 63 . C . 64 . N . 64 . CA . 64 . C parsed_1rjt 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_1rjt 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_1rjt 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_1rjt 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_1rjt 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 66 . N . 66 . CA . 66 . C . 67 . N parsed_1rjt 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_1rjt 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 67 . N . 67 . CA . 67 . C . 68 . N parsed_1rjt 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 67 . C . 68 . N . 68 . CA . 68 . C parsed_1rjt 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 68 . N . 68 . CA . 68 . C . 69 . N parsed_1rjt 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 68 . C . 69 . N . 69 . CA . 69 . C parsed_1rjt 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 69 . N . 69 . CA . 69 . C . 70 . N parsed_1rjt 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 (top) and psi (bottom) angles
what the 4 numbers at the end of the assign statement mean:
1: energy constant
2: dihedral angle
3: allowed range around dihedral angle
4: exponent of the restraining function
For 8 < J < 9: phi=-120 +/- 40
For J > 9: phi=-120 +/- 30
for b: phi=-120 +/- 30 psi=120 +/- 40
for a: phi=-60 +/- 30 psi=-40 +/- 40
!strand 1: residues 25-31
;
1 1 12 28 parsed_1rjt 1
2 "!strand 2: residues 39-46" 39 1 40 28 parsed_1rjt 1
3 "!strand 3: residues 51-54" 76 1 76 28 parsed_1rjt 1
4
;
Phi (top) and psi (bottom) angles for a-helix
helix 61-70
;
91 1 93 13 parsed_1rjt 1
stop_
save_
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