Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
45254 | 2dwf RC | 6741 | cing | 2-parsed | STAR | dihedral angle | 44 |
data_2dwf_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2dwf
_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_2dwf 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2dwf
_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 2dwf "Master copy" parsed_2dwf
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2dwf
_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 2dwf.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2dwf 1
1 2dwf.mr . . XPLOR/CNS 2 distance NOE simple 299 parsed_2dwf 1
1 2dwf.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 28 parsed_2dwf 1
1 2dwf.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 44 parsed_2dwf 1
1 2dwf.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2dwf 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2dwf
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2dwf 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_2dwf 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2dwf 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_2dwf 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2dwf 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_2dwf 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2dwf 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2dwf 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2dwf 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2dwf 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2dwf 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2dwf 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2dwf 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2dwf 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2dwf 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_2dwf 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2dwf 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2dwf 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2dwf 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2dwf 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2dwf 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2dwf 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2dwf 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2dwf 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2dwf 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2dwf 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2dwf 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2dwf 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2dwf 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2dwf 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2dwf 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2dwf 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2dwf 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2dwf 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2dwf 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2dwf 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2dwf 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2dwf 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2dwf 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2dwf 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2dwf 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2dwf 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2dwf 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80 0 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2dwf 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
;
Dihedrals
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 (beta)
For J < 8: phi=-60 +/- 30 (alpha)
for b: phi=-120 +/- 30 psi=120 +/- 40
for a: phi=-60 +/- 30 psi=-40 +/- 40
;
1 1 12 39 parsed_2dwf 1
stop_
save_