Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
642880 | 6fy7 RC | 34245 | cing | 2-parsed | STAR | dihedral angle | 8 |
data_6fy7_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6fy7
_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_6fy7 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6fy7
_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 6fy7 "Master copy" parsed_6fy7
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6fy7
_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 6fy7.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6fy7 1
1 6fy7.mr . . XPLOR/CNS 2 distance NOE simple 640 parsed_6fy7 1
1 6fy7.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 8 parsed_6fy7 1
1 6fy7.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_6fy7 1
1 6fy7.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_6fy7 1
1 6fy7.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6fy7 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6fy7
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -50.0 . . $b . O3' . $1 . P . $1 . O5' . $1 . C5' parsed_6fy7 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . . $1 . P . $1 . O5' . $1 . C5' . $1 . C4' parsed_6fy7 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . $1 . O5' . $1 . C5' . $1 . C4' . $1 . C3' parsed_6fy7 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.0 165.0 . . $1 . c5' . $1 . c4' . $1 . c3' . $1 . o3' parsed_6fy7 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -150.0 . . $1 . c4' . $1 . c3' . $1 . o3' . $a . P parsed_6fy7 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -65.0 . . $1 . C3' . $1 . O3' . $a . P . $a . O5' parsed_6fy7 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . $1 . O4' . $1 . C1' . $1 . N9 . $1 . C4 parsed_6fy7 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.00 -100.00 . . $1 . O4' . $1 . C1' . $1 . N1 . $1 . C2 parsed_6fy7 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 ----------------------------------------------------------------------------------- 1 1 1 85 parsed_6fy7 1
2 "angles_for sugar puckering" 3 1 3 1 parsed_6fy7 1
3 ====> 10 1 10 1 parsed_6fy7 1
4 "* Select nucleotides to be restrained. *" 10 36 10 36 parsed_6fy7 1
5 "* alpha *" 22 65 22 65 parsed_6fy7 1
6 "* beta *" 27 65 27 65 parsed_6fy7 1
7 "* gamma *" 32 65 32 65 parsed_6fy7 1
8 "* delta *" 37 65 37 65 parsed_6fy7 1
9 "* epsilon *" 42 65 42 65 parsed_6fy7 1
10 "* zeta *" 47 65 47 65 parsed_6fy7 1
11 ====> 56 1 56 1 parsed_6fy7 1
12 "* Select purines to be restrained. *" 56 36 56 36 parsed_6fy7 1
13 "* chi *" 64 64 64 64 parsed_6fy7 1
14 ====> 71 1 71 1 parsed_6fy7 1
15 "* Select pyrimidines to be restrained. *" 71 36 71 36 parsed_6fy7 1
16 "* chi *" 79 65 79 65 parsed_6fy7 1
17 --------------------------------------------------------------------------------- 83 1 83 83 parsed_6fy7 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
nassign=1000
for $1 in (
{====>} {* Select nucleotides to be restrained. *}
1 2 3 5 6 7 8 9 10 12 13 14 15 16 17 19 20 21 22 23 24 26 27 28
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
5 1 16 29 parsed_6fy7 1
2
;
end loop dihe
for $1 in (
{====>} {* Select purines to be restrained. *}
2 7 9 10 12 14 16 21 23 24 26 28
) loop dihe
;
50 2 59 23 parsed_6fy7 1
3
;
end loop dihe
for $1 in (
{====>} {* Select pyrimidines to be restrained. *}
1 3 5 6 8 13 15 17 19 20 22 27
) loop dihe
;
66 1 74 23 parsed_6fy7 1
4 "end loop dihe" 81 1 81 13 parsed_6fy7 1
stop_
save_