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 |
|
|
53813 |
2rps   |
11054 | cing | 2-parsed | STAR | dihedral angle | 19 |
data_2rps_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rps
_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_2rps 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rps
_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 2rps "Master copy" parsed_2rps
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rps
_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 2rps.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rps 1
1 2rps.mr . . XPLOR/CNS 2 distance NOE simple 238 parsed_2rps 1
1 2rps.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 19 parsed_2rps 1
1 2rps.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2rps 1
1 2rps.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rps 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rps
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2rps 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2rps 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2rps 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2rps 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2rps 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2rps 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2rps 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2rps 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2rps 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2rps 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2rps 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2rps 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2rps 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2rps 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2rps 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2rps 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2rps 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2rps 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2rps 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 "message=off echo=off" 1 1 1 28 parsed_2rps 1
2
;
! restraints 1 C (kcal/molrad), 2 angle, 3 angle range, 4 exponent
Q3 7.3 Hz
;
3 1 5 11 parsed_2rps 1
3 "I4 7.7 Hz" 9 1 9 11 parsed_2rps 1
4 "L5 7.3 Hz" 13 1 13 11 parsed_2rps 1
5 "R6 7.6 Hz" 17 1 17 11 parsed_2rps 1
6 "C7 6.8 Hz" 21 1 21 11 parsed_2rps 1
7
;
P8
D9 3.2 Hz
;
25 1 27 11 parsed_2rps 1
8
;
G10 5.2 Hz & 7.7 Hz
assign (resid 9 and name C) (resid 10 and name N)
(resid 10 and name CA) (resid 10 and name C) 1.0 -120.0 40.0 2
M11 9.0 Hz
;
31 1 35 12 parsed_2rps 1
9 "Q12 8.8 Hz" 39 1 39 12 parsed_2rps 1
10 "M13 7.1 Hz" 43 1 43 12 parsed_2rps 1
11 "L14 8.0 Hz" 47 1 47 12 parsed_2rps 1
12 "R15 3.0 Hz" 51 1 51 13 parsed_2rps 1
13 "S16 5.5 Hz" 55 1 55 12 parsed_2rps 1
14
;
G17 4.5 Hz & 7.8 Hz
assign (resid 16 and name C) (resid 17 and name N)
(resid 17 and name CA) (resid 17 and name C) 1.0 -120.0 40.0 2
Q18 7.1 Hz
;
59 1 63 12 parsed_2rps 1
15 "C19 8.2 Hz" 67 1 67 12 parsed_2rps 1
16 "V20 8.8 Hz" 71 1 71 12 parsed_2rps 1
17 "A21 5.3 Hz" 75 1 75 12 parsed_2rps 1
18 "T22 6.4 Hz" 79 1 79 12 parsed_2rps 1
19 "T23 8.3 Hz" 83 1 83 12 parsed_2rps 1
20 "Y24 6.6 Hz" 87 1 87 12 parsed_2rps 1
21
;
P25
P26
F27 6.3 Hz
assign (resid 26 and name C) (resid 27 and name N)
(resid 27 and name CA) (resid 27 and name C) 1.0 -120.0 40.0 2
D28 7.4
assign (resid 27 and name C) (resid 28 and name N)
(resid 28 and name CA) (resid 28 and name C) 1.0 -120.0 40.0 2
P29
D30 7.1 Hz
assign (resid 30 and name C) (resid 31 and name N)
(resid 31 and name CA) (resid 31 and name C) 1.0 -120.0 40.0 2
S31 7.6 Hz
assign (resid 30 and name C) (resid 31 and name N)
(resid 31 and name CA) (resid 31 and name C) 1.0 -120.0 40.0 2
AGF Y32 8.1 Hz
assign (resid 31 and name C) (resid 32 and name N)
(resid 32 and name CA) (resid 32 and name C) 1.0 -120.0 40.0 2
;
91 1 114 80 parsed_2rps 1
22
;
message=on echo=on
message=off echo=off
;
118 1 121 28 parsed_2rps 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" 2 1 2 25 parsed_2rps 1
2 end 116 1 116 3 parsed_2rps 1
stop_
save_
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