NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
652929 |
6jpd   |
cing | 2-parsed | STAR | dihedral angle | 37 |
data_6jpd_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6jpd
_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_6jpd 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6jpd
_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 6jpd "Master copy" parsed_6jpd
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6jpd
_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 6jpd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6jpd 1
1 6jpd.mr . . XPLOR/CNS 2 distance NOE simple 88 parsed_6jpd 1
1 6jpd.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 12 parsed_6jpd 1
1 6jpd.mr . . XPLOR/CNS 4 distance NOE simple 10 parsed_6jpd 1
1 6jpd.mr . . XPLOR/CNS 5 distance NOE ambi 31 parsed_6jpd 1
1 6jpd.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 37 parsed_6jpd 1
1 6jpd.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6jpd 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6jpd
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.4 -71.4 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_6jpd 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.8 164.8 . . 2 . N . 2 . CA . 2 . C . 3 . N parsed_6jpd 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.7 -7.3 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_6jpd 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.5 176.7 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_6jpd 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -189.0 -41.8 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_6jpd 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.6 -48.2 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_6jpd 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128.9 198.9 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_6jpd 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.4 91.4 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_6jpd 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.7 76.7 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_6jpd 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.7 -94.1 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_6jpd 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.3 180.9 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_6jpd 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.0 -69.4 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_6jpd 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.6 176.6 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_6jpd 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -78.6 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_6jpd 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.5 159.5 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_6jpd 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.6 221.0 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_6jpd 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.0 -26.8 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_6jpd 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.2 192.2 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_6jpd 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28.6 98.6 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_6jpd 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.6 67.6 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_6jpd 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.2 -41.2 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_6jpd 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.8 -60.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_6jpd 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74.8 181.2 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_6jpd 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.8 -60.8 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_6jpd 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.6 164.6 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_6jpd 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.0 182.8 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_6jpd 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -114.2 -23.4 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_6jpd 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.6 194.2 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_6jpd 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.4 -26.4 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_6jpd 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.4 182.4 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_6jpd 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.4 -29.4 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_6jpd 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.1 186.1 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_6jpd 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.7 -51.5 . . 10 . n . 10 . ca . 10 . cb . 10 . cg1 parsed_6jpd 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.2 -40.6 . . 13 . n . 13 . ca . 13 . cb . 13 . cg parsed_6jpd 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.2 -57.6 . . 14 . n . 14 . ca . 14 . cb . 14 . cg parsed_6jpd 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 169.9 185.9 . . 16 . n . 16 . ca . 16 . cb . 16 . cg parsed_6jpd 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -194.6 -160.6 . . 17 . n . 17 . ca . 17 . cb . 17 . cg1 parsed_6jpd 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/Psi Angles From 'Strong' TALOS-N Predictions (from CDIH4.tbl) and Chi:
error margins are set to conservative default values of double the
standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
removed values not consistent with TALOS+ more than +/- 20 degree. add 15 degree error for the rest. remove ones with error bigger than 100
;
1 1 4 142 parsed_6jpd 1
2
;
!chi
!10
;
77 1 79 7 parsed_6jpd 1
3 !13 82 3 82 7 parsed_6jpd 1
4 !14 85 3 85 7 parsed_6jpd 1
5 !16 89 3 89 7 parsed_6jpd 1
6 !17 92 3 92 7 parsed_6jpd 1
stop_
save_
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