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 |
|
|
53499 |
2rmz   |
cing | 2-parsed | STAR | dihedral angle | 14 |
data_2rmz_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rmz
_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_2rmz 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rmz
_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 2rmz "Master copy" parsed_2rmz
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rmz
_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 2rmz.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . NMRPipe 2 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . NMRPipe 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 3 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 60 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 6 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 74 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 6 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 9 "dihedral angle" "Not applicable" "Not applicable" 14 parsed_2rmz 1
1 2rmz.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rmz 1
stop_
save_
save_CNS/XPLOR_dihedral_9
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rmz
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 9
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 8 . N . 8 . CA . 8 . CB . 8 . CG parsed_2rmz 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.000 15.000 . . 8 . CA . 8 . CB . 8 . CG . 8 . OD1 parsed_2rmz 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 15 . N . 15 . CA . 15 . CB . 15 . OG parsed_2rmz 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 17 . N . 17 . CA . 17 . CB . 17 . CG parsed_2rmz 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 17 . CA . 17 . CB . 17 . CG . 17 . SD parsed_2rmz 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . . 17 . CB . 17 . CG . 17 . SD . 17 . CE parsed_2rmz 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.000 10.000 . . 31 . CA . 31 . CB . 31 . CG . 31 . CD1 parsed_2rmz 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.000 190.000 . . 32 . N . 32 . CA . 32 . CB . 32 . CG parsed_2rmz 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.000 70.000 . . 32 . CA . 32 . CB . 32 . CG . 32 . CD parsed_2rmz 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.000 -50.000 . . 32 . CB . 32 . CG . 32 . CD . 32 . CE parsed_2rmz 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.000 190.000 . . 32 . CG . 32 . CD . 32 . CE . 32 . NZ parsed_2rmz 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 36 . N . 36 . CA . 36 . CB . 36 . OG1 parsed_2rmz 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.000 -45.000 . . 38 . N . 38 . CA . 38 . CB . 38 . CG parsed_2rmz 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45.000 75.000 . . 38 . CA . 38 . CB . 38 . CG . 38 . ND1 parsed_2rmz 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
;
empirical Chi
Asp, N-terminal, from Biophys J, 87, 3460-3469
;
1 1 3 48 parsed_2rmz 1
2 "this is the canonical RAMA value" 7 61 7 95 parsed_2rmz 1
3
;
this is the canonical RAMA value
Ser, from JBM, 1984
+60 is also possible, for a H-bond more toward i-3
;
12 61 15 52 parsed_2rmz 1
4
;
this is the canonical RAMA value
Met, from Biophys J, 87, 3460-3469
-60,180,+60 is one good possibility out of three
;
19 61 22 51 parsed_2rmz 1
5 "this is the canonical RAMA value" 26 61 26 95 parsed_2rmz 1
6 "this is the canonical RAMA value" 31 61 31 95 parsed_2rmz 1
7
;
this is the canonical RAMA value
Trp, C-terminal, snorkeling, from Biophys J, 87, 3460-3469
assign (resid 31 and name N)
(resid 31 and name CA)
(resid 31 and name CB)
(resid 31 and name CG) 1.00 180.000 30.000 2 ! this is the canonical RAMA value
defined experimentally
;
36 61 43 25 parsed_2rmz 1
8
;
points NH toward cytosol, snorkeling
Lys, N-terminal, snorkeling, no reference
;
48 62 50 43 parsed_2rmz 1
9 "this is the canonical RAMA value" 54 61 54 95 parsed_2rmz 1
10 "Chi2 is adjusted to snorkel" 59 62 59 91 parsed_2rmz 1
11 "Chi3 is adjusted to snorkel" 64 61 64 90 parsed_2rmz 1
12
;
this is the canonical RAMA value
Thr, from JBM, 1984
;
69 62 71 21 parsed_2rmz 1
13
;
this is the canonical RAMA value
His, lipid facing, Biophs J, 87, 3460-3469
;
75 62 77 44 parsed_2rmz 1
14 adjusted 81 63 81 73 parsed_2rmz 1
15 "points ND1 towards lipids, H-bonding i-4" 86 62 86 104 parsed_2rmz 1
stop_
save_
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