NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
29402 |
1ato   |
cing | 2-parsed | STAR | dihedral angle | 12 |
data_1ato_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ato
_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_1ato 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ato
_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 1ato "Master copy" parsed_1ato
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ato
_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 1ato.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 100 parsed_1ato 1
1 1ato.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 4 distance "general distance" simple 12 parsed_1ato 1
1 1ato.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 3 parsed_1ato 1
1 1ato.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 7 parsed_1ato 1
1 1ato.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 7 parsed_1ato 1
1 1ato.mr . . n/a 11 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 12 distance NOE ambi 24 parsed_1ato 1
1 1ato.mr . . n/a 13 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 14 "dihedral angle" "Not applicable" "Not applicable" 7 parsed_1ato 1
1 1ato.mr . . n/a 15 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 16 "dihedral angle" "Not applicable" "Not applicable" 3 parsed_1ato 1
1 1ato.mr . . n/a 17 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 18 distance NOE ambi 63 parsed_1ato 1
1 1ato.mr . . n/a 19 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 20 distance NOE ambi 137 parsed_1ato 1
1 1ato.mr . . n/a 21 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 22 distance NOE ambi 65 parsed_1ato 1
1 1ato.mr . . n/a 23 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 24 planarity "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . n/a 25 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 26 "dihedral angle" "Not applicable" "Not applicable" 12 parsed_1ato 1
1 1ato.mr . . n/a 27 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 28 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . n/a 29 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . XPLOR/CNS 30 distance "hydrogen bond" ambi 0 parsed_1ato 1
1 1ato.mr . . n/a 31 comment "Not applicable" "Not applicable" 0 parsed_1ato 1
1 1ato.mr . . "MR format" 32 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ato 1
stop_
save_
save_CNS/XPLOR_dihedral_26
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ato
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 26
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.2 109.2 . . 7 . H1' . 7 . C1' . 7 . C2' . 7 . H2' parsed_1ato 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.5 43.3 . . 7 . H2' . 7 . C2' . 7 . C3' . 7 . H3' parsed_1ato 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.0 -158.0 . . 7 . H3' . 7 . C3' . 7 . C4' . 7 . H4' parsed_1ato 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.2 109.2 . . 8 . H1' . 8 . C1' . 8 . C2' . 8 . H2' parsed_1ato 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.5 43.3 . . 8 . H2' . 8 . C2' . 8 . C3' . 8 . H3' parsed_1ato 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.0 -158.0 . . 8 . H3' . 8 . C3' . 8 . C4' . 8 . H4' parsed_1ato 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153.6 161.2 . . 10 . H1' . 10 . C1' . 10 . C2' . 10 . H2' parsed_1ato 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.5 -30.7 . . 10 . H2' . 10 . C2' . 10 . C3' . 10 . H3' parsed_1ato 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.0 -90.0 . . 10 . H3' . 10 . C3' . 10 . C4' . 10 . H4' parsed_1ato 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.2 109.2 . . 13 . H1' . 13 . C1' . 13 . C2' . 13 . H2' parsed_1ato 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.5 43.3 . . 13 . H2' . 13 . C2' . 13 . C3' . 13 . H3' parsed_1ato 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.0 -158.0 . . 13 . H3' . 13 . C3' . 13 . C4' . 13 . H4' parsed_1ato 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
;
10-8-07: puck on for every residue to obtain correct puck.params
assign (resid 9 and name H1')
(resid 9 and name C1')
(resid 9 and name C2')
(resid 9 and name H2')
1.000 99.2 10.0 2
assign (resid 9 and name H2')
(resid 9 and name C2')
(resid 9 and name C3')
(resid 9 and name H3')
1.000 39.4 3.9 2
assign (resid 9 and name H3')
(resid 9 and name C3')
(resid 9 and name C4')
(resid 9 and name H4')
1.000 -162.0 4.0 2
;
39 1 57 32 parsed_1ato 1
2
;
assign (resid 11 and name H1')
(resid 11 and name C1')
(resid 11 and name C2')
(resid 11 and name H2')
1.000 157.4 3.8 2
assign (resid 11 and name H2')
(resid 11 and name C2')
(resid 11 and name C3')
(resid 11 and name H3')
1.000 -34.6 3.9 2
assign (resid 11 and name H3')
(resid 11 and name C3')
(resid 11 and name C4')
(resid 11 and name H4')
1.000 -100.5 10.5 2
assign (resid 12 and name H1')
(resid 12 and name C1')
(resid 12 and name C2')
(resid 12 and name H2')
1.000 157.4 3.8 2
assign (resid 12 and name H2')
(resid 12 and name C2')
(resid 12 and name C3')
(resid 12 and name H3')
1.000 -34.6 3.9 2
assign (resid 12 and name H3')
(resid 12 and name C3')
(resid 12 and name C4')
(resid 12 and name H4')
1.000 -100.5 10.5 2
;
80 1 116 31 parsed_1ato 1
stop_
save_
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