NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
53423 |
2rlu   |
cing | 2-parsed | STAR | dihedral angle | 29 |
data_2rlu_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rlu
_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_2rlu 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rlu
_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 2rlu "Master copy" parsed_2rlu
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rlu
_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 2rlu.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 2 distance NOE simple 173 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 40 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 63 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 29 parsed_2rlu 1
1 2rlu.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rlu 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rlu
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 2 . O4' . 2 . C1' . 2 . C2' . 2 . C3' parsed_2rlu 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 2 . C1' . 2 . C2' . 2 . C3' . 2 . C4' parsed_2rlu 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 3 . O4' . 3 . C1' . 3 . C2' . 3 . C3' parsed_2rlu 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 3 . C1' . 3 . C2' . 3 . C3' . 3 . C4' parsed_2rlu 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 4 . O4' . 4 . C1' . 4 . C2' . 4 . C3' parsed_2rlu 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 4 . C1' . 4 . C2' . 4 . C3' . 4 . C4' parsed_2rlu 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 5 . O4' . 5 . C1' . 5 . C2' . 5 . C3' parsed_2rlu 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 5 . C1' . 5 . C2' . 5 . C3' . 5 . C4' parsed_2rlu 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 6 . O4' . 6 . C1' . 6 . C2' . 6 . C3' parsed_2rlu 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 6 . C1' . 6 . C2' . 6 . C3' . 6 . C4' parsed_2rlu 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 7 . O4' . 7 . C1' . 7 . C2' . 7 . C3' parsed_2rlu 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 7 . C1' . 7 . C2' . 7 . C3' . 7 . C4' parsed_2rlu 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 8 . O4' . 8 . C1' . 8 . C2' . 8 . C3' parsed_2rlu 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 8 . C1' . 8 . C2' . 8 . C3' . 8 . C4' parsed_2rlu 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 45.0 . . 9 . O4' . 9 . C1' . 9 . C2' . 9 . C3' parsed_2rlu 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.0 -25.0 . . 9 . C1' . 9 . C2' . 9 . C3' . 9 . C4' parsed_2rlu 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 13 . O4' . 13 . C1' . 13 . C2' . 13 . C3' parsed_2rlu 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 13 . C1' . 13 . C2' . 13 . C3' . 13 . C4' parsed_2rlu 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 14 . O4' . 14 . C1' . 14 . C2' . 14 . C3' parsed_2rlu 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 14 . C1' . 14 . C2' . 14 . C3' . 14 . C4' parsed_2rlu 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 15 . O4' . 15 . C1' . 15 . C2' . 15 . C3' parsed_2rlu 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 15 . C1' . 15 . C2' . 15 . C3' . 15 . C4' parsed_2rlu 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 16 . O4' . 16 . C1' . 16 . C2' . 16 . C3' parsed_2rlu 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 16 . C1' . 16 . C2' . 16 . C3' . 16 . C4' parsed_2rlu 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 17 . O4' . 17 . C1' . 17 . C2' . 17 . C3' parsed_2rlu 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 17 . C1' . 17 . C2' . 17 . C3' . 17 . C4' parsed_2rlu 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 -10.0 . . 18 . O4' . 18 . C1' . 18 . C2' . 18 . C3' parsed_2rlu 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 40.0 . . 18 . C1' . 18 . C2' . 18 . C3' . 18 . C4' parsed_2rlu 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 9 . O4' . 9 . C1' . 9 . N9 . 9 . C4 parsed_2rlu 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
;
this is changed to see if it will work
Model dihedral angles for A-form helix
for tighter restraints use 20 degree variability instead of 45
for looser restraints use 45 degree variability instead of 20
alpha
assign (resid n-1 and name O3' ) (resid n and name P )
(resid n and name O5') (resid n and name C5' ) 1.0 -62.0 30.0 2
beta
assign (resid n and name P ) (resid n and name O5' )
(resid n and name C5') (resid n and name C4' ) 1.0 -180.0 30.0 2
gamma
assign (resid n and name O5' ) (resid n and name C5' )
(resid n and name C4') (resid n and name C3' ) 1.0 47.0 30.0 2
epsilon
assign (resid n and name C4' ) (resid n and name C3' )
(resid n and name O3') (resid n+1 and name P ) 1.0 -152.0 30.0 2
zeta
assign (resid n and name C3' ) (resid n and name O3' )
(resid n+1 and name P) (resid n+1 and name O5' ) 1.0 -74.0 30.0 2
Pucker is defined with ribose torsion angles nu1 and nu2.
nu1 = O4'-C1'-C2'-C3'
nu2 = C1'-C2'-C3'-C4'
"N" C3' endo:
nu1 = -20 +/- 10
nu2 = +35 +/- 5
"S" C2' endo:
nu1 = +35 +/- 5
nu2 = -35 +/- 5
See Saenger page 20.
;
2 1 31 23 parsed_2rlu 1
2 "G9 C2' endo" 96 1 96 14 parsed_2rlu 1
3
;
Torsion angle restraints for the xhi torsion angle
Xhi is defined as follows...
Purines = O4'-C1'-N9-C4
Pyrimidines = O4'-C1'-N1-C2
Anti:
Xhi = 180.0 +/- 90.0
including high-anti and excluding high-syn:
Xhi = -150.0 +/- 90.0
Syn:
Xhi = 0.0 +/- 90.0
See Saenger page 22.
There is one syn bases in the SECIS-MT.
a large H1'-Haro nOes was observed, and small H3'-Haro
(or H2'-Haro) were observed for G9 nucleotides.
;
161 1 177 2 parsed_2rlu 1
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 2:37:14 PM GMT (wattos1)