NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
630419 |
6coo   |
30427 | cing | 2-parsed | STAR | dihedral angle | 36 |
data_6coo_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6coo
_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_6coo 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6coo
_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 6coo "Master copy" parsed_6coo
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6coo
_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 6coo.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6coo 1
1 6coo.mr . . XPLOR/CNS 2 distance NOE ambi 651 parsed_6coo 1
1 6coo.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 36 parsed_6coo 1
1 6coo.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_6coo 1
1 6coo.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6coo 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6coo
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.0 -47.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_6coo 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.6 -17.6 . . 4 . N . 4 . CA . 4 . C . 5 . N parsed_6coo 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.5 -44.5 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_6coo 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.8 -17.8 . . 5 . N . 5 . CA . 5 . C . 6 . N parsed_6coo 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.1 -47.1 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_6coo 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.8 -19.8 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_6coo 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.1 -45.1 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_6coo 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.9 -24.9 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_6coo 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_6coo 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.5 -18.5 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_6coo 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.5 -42.5 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_6coo 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.5 -21.5 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_6coo 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.2 -45.2 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_6coo 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.3 -18.3 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_6coo 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.1 -46.1 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_6coo 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.0 -22.0 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_6coo 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.0 -46.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_6coo 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.0 -18.0 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_6coo 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.2 -45.2 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_6coo 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.3 -17.3 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_6coo 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.5 -49.5 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_6coo 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.8 -9.8 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_6coo 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -65.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_6coo 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.3 11.9 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_6coo 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.7 -39.7 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_6coo 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.5 170.9 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_6coo 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 3 . N . 3 . CA . 3 . CB . 3 . CG parsed_6coo 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . N . 4 . CA . 4 . CB . 4 . CG parsed_6coo 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . N . 7 . CA . 7 . CB . 7 . CG parsed_6coo 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 8 . N . 8 . CA . 8 . CB . 8 . CG parsed_6coo 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 10 . N . 10 . CA . 10 . CB . 10 . CG parsed_6coo 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 11 . N . 11 . CA . 11 . CB . 11 . CG parsed_6coo 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . N . 12 . CA . 12 . CB . 12 . CG parsed_6coo 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 13 . N . 13 . CA . 13 . CB . 13 . CG parsed_6coo 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . N . 14 . CA . 14 . CB . 14 . CG parsed_6coo 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG parsed_6coo 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:
error margins are set to conservative default values of double the
standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
;
2 1 4 81 parsed_6coo 1
2
;
Phi/Psi Angles From 'Generous' TALOS-N Predictions:
error margins are set to default values of triple the standard
deviation observed in TALOS-N capped at a minimum of +/-20 degree.
;
54 1 56 72 parsed_6coo 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 file 2: CSP1E1A_phi_psi_dihe.tbl" 1 1 1 45 parsed_6coo 1
stop_
save_
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