NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
561948 |
2m54   |
16138 | cing | 2-parsed | STAR | dihedral angle | 13 |
data_2m54_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m54
_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_2m54 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m54
_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 2m54 "Master copy" parsed_2m54
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m54
_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 2m54.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m54 1
1 2m54.mr . . XPLOR/CNS 2 distance NOE simple 846 parsed_2m54 1
1 2m54.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 56 parsed_2m54 1
1 2m54.mr . . XPLOR/CNS 4 distance "general distance" simple 21 parsed_2m54 1
1 2m54.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 13 parsed_2m54 1
1 2m54.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m54 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2m54
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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_2m54 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . . $1 . P . $1 . O5' . $1 . C5' . $1 . C4' parsed_2m54 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . $1 . O5' . $1 . C5' . $1 . C4' . $1 . C3' parsed_2m54 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 170.0 . . $1 . c5' . $1 . c4' . $1 . c3' . $1 . o3' parsed_2m54 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -150.0 . . $1 . c4' . $1 . c3' . $1 . o3' . $a . P parsed_2m54 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -65.0 . . $1 . C3' . $1 . O3' . $a . P . $a . O5' parsed_2m54 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -50.0 . . $b . O3' . $1 . P . $1 . O5' . $1 . C5' parsed_2m54 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . . $1 . P . $1 . O5' . $1 . C5' . $1 . C4' parsed_2m54 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . $1 . O5' . $1 . C5' . $1 . C4' . $1 . C3' parsed_2m54 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -150.0 . . $1 . c4' . $1 . c3' . $1 . o3' . $a . P parsed_2m54 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -65.0 . . $1 . C3' . $1 . O3' . $a . P . $a . O5' parsed_2m54 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . $1 . O4' . $1 . C1' . $1 . N9 . $1 . C4 parsed_2m54 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.00 -100.00 . . $1 . O4' . $1 . C1' . $1 . N1 . $1 . C2 parsed_2m54 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 1 1 1 1 parsed_2m54 1
2 ====> 8 1 8 1 parsed_2m54 1
3 "* Select nucleotides to be restrained. *" 8 36 8 36 parsed_2m54 1
4 "* alpha *" 20 65 20 65 parsed_2m54 1
5 "* beta *" 25 65 25 65 parsed_2m54 1
6 "* gamma *" 30 65 30 65 parsed_2m54 1
7 "* delta *" 35 65 35 65 parsed_2m54 1
8 "* epsilon *" 40 65 40 65 parsed_2m54 1
9 "* zeta *" 45 65 45 65 parsed_2m54 1
10 ====> 52 1 52 1 parsed_2m54 1
11 "* Select nucleotides to be restrained. *" 52 36 52 36 parsed_2m54 1
12 "* alpha *" 64 65 64 65 parsed_2m54 1
13 "* beta *" 69 65 69 65 parsed_2m54 1
14 "* gamma *" 74 65 74 65 parsed_2m54 1
15 "* epsilon *" 79 65 79 65 parsed_2m54 1
16 "* zeta *" 84 65 84 65 parsed_2m54 1
17 ====> 92 1 92 1 parsed_2m54 1
18 "* Select purines to be restrained. *" 92 36 92 36 parsed_2m54 1
19 "* chi *" 100 64 100 64 parsed_2m54 1
20 ====> 107 1 107 1 parsed_2m54 1
21 "* Select pyrimidines to be restrained. *" 107 36 107 36 parsed_2m54 1
22 "* chi *" 115 65 115 65 parsed_2m54 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 $1 in (
{====>} {* Select nucleotides to be restrained. *}
1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 29 30 31 32 33 34
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
3 1 14 22 parsed_2m54 1
2
;
end loop dihe
for $1 in (
{====>} {* Select nucleotides to be restrained. *}
8 9 10 25 26 27
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
48 2 58 22 parsed_2m54 1
3
;
end loop dihe
for $1 in (
{====>} {* Select purines to be restrained. *}
3 4 11 12 13 16 17 20 21 28 29 30 33 34
) loop dihe
;
87 2 95 23 parsed_2m54 1
4
;
end loop dihe
for $1 in (
{====>} {* Select pyrimidines to be restrained. *}
1 2 5 6 7 14 15 18 19 22 23 24 31 32
) loop dihe
;
102 1 110 23 parsed_2m54 1
5
;
end loop dihe
scale=20.0
end
;
117 1 122 3 parsed_2m54 1
stop_
save_
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