NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
573084 |
2m5l   |
19059 | cing | 2-parsed | STAR | dihedral angle | 20 |
data_2m5l_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m5l
_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_2m5l 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m5l
_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 2m5l "Master copy" parsed_2m5l
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m5l
_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 2m5l.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m5l 1
1 2m5l.mr . . XPLOR/CNS 2 distance NOE simple 121 parsed_2m5l 1
1 2m5l.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 20 parsed_2m5l 1
1 2m5l.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m5l 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2m5l
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.1 -23.1 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2m5l 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.4 186.4 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2m5l 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.3 -20.3 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2m5l 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.0 18.0 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2m5l 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142.7 -62.7 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2m5l 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -31.8 48.2 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2m5l 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -148.6 -8.6 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2m5l 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76.9 216.9 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_2m5l 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.5 -39.9 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2m5l 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.7 183.7 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2m5l 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.3 -46.3 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2m5l 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.0 36.0 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2m5l 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.8 -13.8 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2m5l 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.4 173.4 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2m5l 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.4 -46.4 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2m5l 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.1 176.1 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2m5l 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.7 -29.7 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2m5l 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.0 193.0 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2m5l 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.4 -31.4 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2m5l 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.9 190.9 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2m5l 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
;
Angles Phi et Psi pour une helice:
Phi
assign (resid 1 and name C )(resid 2 and name N )
(resid 2 and name CA)(resid 2 and name C ) 1.0 -57.0 30.0 2
Psi
assign (resid 2 and name N )(resid 2 and name CA)
(resid 2 and name C )(resid 3 and name N ) 1.0 -47.0 30.0 2
;
4 1 12 2 parsed_2m5l 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
!
nassign= 2000
;
1 1 3 14 parsed_2m5l 1
2 end 54 1 54 3 parsed_2m5l 1
stop_
save_
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