NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
495159 |
2l3n   |
17199 | cing | 2-parsed | STAR | dipolar coupling | 51 |
data_2l3n_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2l3n
_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_2l3n 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2l3n
_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 2l3n "Master copy" parsed_2l3n
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2l3n
_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 2l3n.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2l3n 1
1 2l3n.mr . . AMBER 2 stereochemistry chirality "Not applicable" 0 parsed_2l3n 1
1 2l3n.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 103 parsed_2l3n 1
1 2l3n.mr . . AMBER 4 "dihedral angle" "Not applicable" "Not applicable" 100 parsed_2l3n 1
1 2l3n.mr . . AMBER 5 distance "hydrogen bond" simple 62 parsed_2l3n 1
1 2l3n.mr . . AMBER 6 distance NOE ambi 1529 parsed_2l3n 1
1 2l3n.mr . . AMBER 7 "dipolar coupling" "Not applicable" "Not applicable" 51 parsed_2l3n 1
1 2l3n.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2l3n 1
stop_
save_
save_AMBER_dipolar_coupling_7
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2l3n
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 7
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . . 10.51 13.01 . . 2l3n_ambr001 12 ARG N 2l3n_ambr001 12 ARG H parsed_2l3n 1
2 . . . . . . . . . . . . . . . . . 10.91 13.41 . . 2l3n_ambr001 13 GLU N 2l3n_ambr001 13 GLU H parsed_2l3n 1
3 . . . . . . . . . . . . . . . . . 18.94 21.44 . . 2l3n_ambr001 14 VAL N 2l3n_ambr001 14 VAL H parsed_2l3n 1
4 . . . . . . . . . . . . . . . . . 11.89 14.39 . . 2l3n_ambr001 15 ASP N 2l3n_ambr001 15 ASP H parsed_2l3n 1
5 . . . . . . . . . . . . . . . . . 10.35 12.85 . . 2l3n_ambr001 16 GLU N 2l3n_ambr001 16 GLU H parsed_2l3n 1
6 . . . . . . . . . . . . . . . . . 15.62 18.12 . . 2l3n_ambr001 17 ALA N 2l3n_ambr001 17 ALA H parsed_2l3n 1
7 . . . . . . . . . . . . . . . . . 18.05 20.55 . . 2l3n_ambr001 18 ILE N 2l3n_ambr001 18 ILE H parsed_2l3n 1
8 . . . . . . . . . . . . . . . . . 14.89 17.39 . . 2l3n_ambr001 19 ASP N 2l3n_ambr001 19 ASP H parsed_2l3n 1
9 . . . . . . . . . . . . . . . . . 8.48 10.98 . . 2l3n_ambr001 20 ASN N 2l3n_ambr001 20 ASN H parsed_2l3n 1
10 . . . . . . . . . . . . . . . . . 20.16 22.66 . . 2l3n_ambr001 21 ILE N 2l3n_ambr001 21 ILE H parsed_2l3n 1
11 . . . . . . . . . . . . . . . . . 16.92 19.41 . . 2l3n_ambr001 22 LEU N 2l3n_ambr001 22 LEU H parsed_2l3n 1
12 . . . . . . . . . . . . . . . . . 10.43 12.93 . . 2l3n_ambr001 23 ARG N 2l3n_ambr001 23 ARG H parsed_2l3n 1
13 . . . . . . . . . . . . . . . . . 10.51 13.01 . . 2l3n_ambr001 24 TYR N 2l3n_ambr001 24 TYR H parsed_2l3n 1
14 . . . . . . . . . . . . . . . . . 20.65 23.14 . . 2l3n_ambr001 25 THR N 2l3n_ambr001 25 THR H parsed_2l3n 1
15 . . . . . . . . . . . . . . . . . -2.39 0.11 . . 2l3n_ambr001 26 ASN N 2l3n_ambr001 26 ASN H parsed_2l3n 1
16 . . . . . . . . . . . . . . . . . -2.79 -0.29 . . 2l3n_ambr001 27 SER N 2l3n_ambr001 27 SER H parsed_2l3n 1
17 . . . . . . . . . . . . . . . . . -6.36 -3.86 . . 2l3n_ambr001 28 THR N 2l3n_ambr001 28 THR H parsed_2l3n 1
18 . . . . . . . . . . . . . . . . . -16.41 -13.91 . . 2l3n_ambr001 29 GLU N 2l3n_ambr001 29 GLU H parsed_2l3n 1
19 . . . . . . . . . . . . . . . . . -19.09 -16.59 . . 2l3n_ambr001 30 GLN N 2l3n_ambr001 30 GLN H parsed_2l3n 1
20 . . . . . . . . . . . . . . . . . -22.25 -19.75 . . 2l3n_ambr001 31 GLN N 2l3n_ambr001 31 GLN H parsed_2l3n 1
21 . . . . . . . . . . . . . . . . . -16.90 -14.40 . . 2l3n_ambr001 32 PHE N 2l3n_ambr001 32 PHE H parsed_2l3n 1
22 . . . . . . . . . . . . . . . . . -16.50 -14.00 . . 2l3n_ambr001 33 LEU N 2l3n_ambr001 33 LEU H parsed_2l3n 1
23 . . . . . . . . . . . . . . . . . -20.96 -18.46 . . 2l3n_ambr001 34 GLU N 2l3n_ambr001 34 GLU H parsed_2l3n 1
24 . . . . . . . . . . . . . . . . . -22.17 -19.67 . . 2l3n_ambr001 35 ALA N 2l3n_ambr001 35 ALA H parsed_2l3n 1
25 . . . . . . . . . . . . . . . . . -16.25 -13.75 . . 2l3n_ambr001 36 MET N 2l3n_ambr001 36 MET H parsed_2l3n 1
26 . . . . . . . . . . . . . . . . . -18.04 -15.54 . . 2l3n_ambr001 37 GLU N 2l3n_ambr001 37 GLU H parsed_2l3n 1
27 . . . . . . . . . . . . . . . . . -20.71 -18.21 . . 2l3n_ambr001 38 SER N 2l3n_ambr001 38 SER H parsed_2l3n 1
28 . . . . . . . . . . . . . . . . . -9.20 -6.70 . . 2l3n_ambr001 39 THR N 2l3n_ambr001 39 THR H parsed_2l3n 1
29 . . . . . . . . . . . . . . . . . -3.52 -1.02 . . 2l3n_ambr001 40 GLY N 2l3n_ambr001 40 GLY H parsed_2l3n 1
30 . . . . . . . . . . . . . . . . . -1.33 1.17 . . 2l3n_ambr001 41 GLY N 2l3n_ambr001 41 GLY H parsed_2l3n 1
31 . . . . . . . . . . . . . . . . . -2.39 0.11 . . 2l3n_ambr001 42 ARG N 2l3n_ambr001 42 ARG H parsed_2l3n 1
32 . . . . . . . . . . . . . . . . . 7.83 10.33 . . 2l3n_ambr001 43 VAL N 2l3n_ambr001 43 VAL H parsed_2l3n 1
33 . . . . . . . . . . . . . . . . . -6.68 -4.18 . . 2l3n_ambr001 44 ARG N 2l3n_ambr001 44 ARG H parsed_2l3n 1
34 . . . . . . . . . . . . . . . . . 12.05 14.55 . . 2l3n_ambr001 45 ILE N 2l3n_ambr001 45 ILE H parsed_2l3n 1
35 . . . . . . . . . . . . . . . . . 7.99 10.49 . . 2l3n_ambr001 46 ALA N 2l3n_ambr001 46 ALA H parsed_2l3n 1
36 . . . . . . . . . . . . . . . . . -2.55 -0.05 . . 2l3n_ambr001 47 ILE N 2l3n_ambr001 47 ILE H parsed_2l3n 1
37 . . . . . . . . . . . . . . . . . -5.30 -2.80 . . 2l3n_ambr001 48 ALA N 2l3n_ambr001 48 ALA H parsed_2l3n 1
38 . . . . . . . . . . . . . . . . . 10.35 12.85 . . 2l3n_ambr001 49 LYS N 2l3n_ambr001 49 LYS H parsed_2l3n 1
39 . . . . . . . . . . . . . . . . . 2.24 4.74 . . 2l3n_ambr001 50 LEU N 2l3n_ambr001 50 LEU H parsed_2l3n 1
40 . . . . . . . . . . . . . . . . . -6.44 -3.94 . . 2l3n_ambr001 51 LEU N 2l3n_ambr001 51 LEU H parsed_2l3n 1
41 . . . . . . . . . . . . . . . . . -5.63 -3.13 . . 2l3n_ambr001 86 GLN N 2l3n_ambr001 86 GLN H parsed_2l3n 1
42 . . . . . . . . . . . . . . . . . 1.43 3.93 . . 2l3n_ambr001 87 GLN N 2l3n_ambr001 87 GLN H parsed_2l3n 1
43 . . . . . . . . . . . . . . . . . -1.66 0.84 . . 2l3n_ambr001 88 ILE N 2l3n_ambr001 88 ILE H parsed_2l3n 1
44 . . . . . . . . . . . . . . . . . -7.82 -5.32 . . 2l3n_ambr001 89 LEU N 2l3n_ambr001 89 LEU H parsed_2l3n 1
45 . . . . . . . . . . . . . . . . . -7.74 -5.24 . . 2l3n_ambr001 90 ASN N 2l3n_ambr001 90 ASN H parsed_2l3n 1
46 . . . . . . . . . . . . . . . . . 3.29 5.79 . . 2l3n_ambr001 91 ARG N 2l3n_ambr001 91 ARG H parsed_2l3n 1
47 . . . . . . . . . . . . . . . . . -9.93 -7.43 . . 2l3n_ambr001 92 LEU N 2l3n_ambr001 92 LEU H parsed_2l3n 1
48 . . . . . . . . . . . . . . . . . -8.71 -6.21 . . 2l3n_ambr001 93 ARG N 2l3n_ambr001 93 ARG H parsed_2l3n 1
49 . . . . . . . . . . . . . . . . . -2.87 -0.37 . . 2l3n_ambr001 94 GLU N 2l3n_ambr001 94 GLU H parsed_2l3n 1
50 . . . . . . . . . . . . . . . . . -2.22 0.28 . . 2l3n_ambr001 95 ARG N 2l3n_ambr001 95 ARG H parsed_2l3n 1
51 . . . . . . . . . . . . . . . . . -12.93 -10.43 . . 2l3n_ambr001 96 VAL N 2l3n_ambr001 96 VAL H parsed_2l3n 1
stop_
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
&align
ndip=51, dcut=0.1, dwt=51*0.05,
gigj=51*-3.1631,
s11=-45.224, s22=85.404, s12=-30.681, s13=40.862, s23=-22.209,
freezemol=.false.,
;
1 2 5 21 parsed_2l3n 1
2 &end 57 2 57 5 parsed_2l3n 1
stop_
save_
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