NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
577842 |
2mcr   |
19450 | cing | 2-parsed | STAR | dihedral angle | 50 |
data_2mcr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mcr
_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_2mcr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mcr
_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 2mcr "Master copy" parsed_2mcr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mcr
_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 2mcr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mcr 1
1 2mcr.mr . . XPLOR/CNS 2 distance NOE simple 641 parsed_2mcr 1
1 2mcr.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 18 parsed_2mcr 1
1 2mcr.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 50 parsed_2mcr 1
1 2mcr.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mcr 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mcr
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.9 -103.1 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_2mcr 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.7 167.7 . . 2 . N . 2 . CA . 2 . C . 3 . N parsed_2mcr 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161.6 -81.6 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2mcr 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118.7 158.7 . . 3 . N . 3 . CA . 3 . C . 4 . N parsed_2mcr 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.8 -60.8 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2mcr 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.9 144.7 . . 6 . N . 6 . CA . 6 . C . 7 . N parsed_2mcr 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.9 -39.9 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2mcr 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.9 -11.9 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2mcr 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.6 -43.8 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2mcr 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.1 19.5 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2mcr 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.9 -42.9 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2mcr 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.5 -19.5 . . 10 . N . 10 . CA . 10 . C . 11 . N parsed_2mcr 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.8 -46.8 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2mcr 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.5 -21.5 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2mcr 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.4 -47.4 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2mcr 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2mcr 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.9 -43.9 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2mcr 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -17.9 . . 13 . N . 13 . CA . 13 . C . 14 . N parsed_2mcr 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.7 -45.7 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2mcr 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.2 -7.2 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2mcr 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.8 -67.8 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2mcr 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.2 16.2 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2mcr 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59.1 99.1 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2mcr 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -0.2 39.8 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2mcr 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.5 -45.5 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2mcr 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -39.2 9.0 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2mcr 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.3 -48.5 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2mcr 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.8 3.2 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2mcr 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.5 -46.5 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2mcr 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.6 188.0 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2mcr 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.7 -46.7 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2mcr 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.2 -2.4 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2mcr 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -90.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2mcr 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -18.4 29.4 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2mcr 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.2 -42.2 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2mcr 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.2 -18.2 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2mcr 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2mcr 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.6 -8.6 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2mcr 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -112.5 -63.1 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2mcr 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.0 11.8 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2mcr 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.5 -87.9 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2mcr 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.9 192.9 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2mcr 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.2 -46.2 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2mcr 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.4 -13.4 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2mcr 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.8 -50.8 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2mcr 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.2 -8.2 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2mcr 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.2 -40.2 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_2mcr 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.7 19.1 . . 8 . N . 8 . CA . 8 . C . 9 . N parsed_2mcr 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -186.3 -108.7 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2mcr 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.4 185.4 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_2mcr 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
;
Phi/Psi Angles From 'Strong' TALOS-N Predictions:
error margins are set to conservative default values of double the
standard deviation observed in TALOS-N capped at a minimum of +/-20 degree.
;
1 1 3 81 parsed_2mcr 1
2
;
assign (resid 21 and name C ) (resid 22 and name N )
(resid 22 and name CA ) (resid 22 and name C ) 1.0 -56.9 20.0 2
assign (resid 22 and name N ) (resid 22 and name CA )
(resid 22 and name C ) (resid 23 and name N ) 1.0 -32.6 20.0 2
;
64 1 67 86 parsed_2mcr 1
3 "was 28 was 37" 91 88 91 103 parsed_2mcr 1
4
;
Phi/Psi Angles From 'Generous' TALOS-N Predictions:
error margins are set to default values of triple the standard
deviation observed in TALOS-N capped at a minimum of +/-20 degree.
;
100 1 103 72 parsed_2mcr 1
stop_
save_
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