NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
546072 |
2lps   |
18274 | cing | 2-parsed | STAR | dipolar coupling | 24 |
data_2lps_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lps
_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_2lps 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lps
_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 2lps "Master copy" parsed_2lps
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lps
_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 2lps.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lps 1
1 2lps.mr . . AMBER 2 distance NOE simple 592 parsed_2lps 1
1 2lps.mr . . AMBER 3 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lps 1
1 2lps.mr . . AMBER 4 "dipolar coupling" "Not applicable" "Not applicable" 24 parsed_2lps 1
1 2lps.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lps 1
stop_
save_
save_AMBER_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2lps
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . 27.3 29.7 . . 2lps_ambr001 2 A C2 2lps_ambr001 2 A H2 parsed_2lps 1
2 . . . . . . . . . . . . . . . . . 3.8 6.2 . . 2lps_ambr001 4 C C6 2lps_ambr001 4 C H6 parsed_2lps 1
3 . . . . . . . . . . . . . . . . . 40.8 43.2 . . 2lps_ambr001 7 U C6 2lps_ambr001 7 U H6 parsed_2lps 1
4 . . . . . . . . . . . . . . . . . 22.8 25.2 . . 2lps_ambr001 8 A C2 2lps_ambr001 8 A H2 parsed_2lps 1
5 . . . . . . . . . . . . . . . . . 32.8 35.2 . . 2lps_ambr001 8 A C8 2lps_ambr001 8 A H8 parsed_2lps 1
6 . . . . . . . . . . . . . . . . . 13.8 16.2 . . 2lps_ambr001 10 G C8 2lps_ambr001 10 G H8 parsed_2lps 1
7 . . . . . . . . . . . . . . . . . 31.8 34.2 . . 2lps_ambr001 12 G C8 2lps_ambr001 12 G H8 parsed_2lps 1
8 . . . . . . . . . . . . . . . . . 34.8 37.2 . . 2lps_ambr001 13 A C2 2lps_ambr001 13 A H2 parsed_2lps 1
9 . . . . . . . . . . . . . . . . . 41.8 44.2 . . 2lps_ambr001 13 A C8 2lps_ambr001 13 A H8 parsed_2lps 1
10 . . . . . . . . . . . . . . . . . -3.2 -0.8 . . 2lps_ambr001 15 G C8 2lps_ambr001 15 G H8 parsed_2lps 1
11 . . . . . . . . . . . . . . . . . 20.8 23.2 . . 2lps_ambr001 16 A C2 2lps_ambr001 16 A H2 parsed_2lps 1
12 . . . . . . . . . . . . . . . . . 12.8 15.2 . . 2lps_ambr001 16 A C8 2lps_ambr001 16 A H8 parsed_2lps 1
13 . . . . . . . . . . . . . . . . . 14.8 17.2 . . 2lps_ambr001 17 A C2 2lps_ambr001 17 A H2 parsed_2lps 1
14 . . . . . . . . . . . . . . . . . 17.8 20.2 . . 2lps_ambr001 17 A C8 2lps_ambr001 17 A H8 parsed_2lps 1
15 . . . . . . . . . . . . . . . . . 6.8 9.2 . . 2lps_ambr001 18 A C2 2lps_ambr001 18 A H2 parsed_2lps 1
16 . . . . . . . . . . . . . . . . . 14.8 17.2 . . 2lps_ambr001 19 G C8 2lps_ambr001 19 G H8 parsed_2lps 1
17 . . . . . . . . . . . . . . . . . 33.8 36.2 . . 2lps_ambr001 21 C C6 2lps_ambr001 21 C H6 parsed_2lps 1
18 . . . . . . . . . . . . . . . . . 32.8 35.2 . . 2lps_ambr001 22 G C8 2lps_ambr001 22 G H8 parsed_2lps 1
19 . . . . . . . . . . . . . . . . . 24.8 27.2 . . 2lps_ambr001 24 A C2 2lps_ambr001 24 A H2 parsed_2lps 1
20 . . . . . . . . . . . . . . . . . 30.8 33.2 . . 2lps_ambr001 28 A C2 2lps_ambr001 28 A H2 parsed_2lps 1
21 . . . . . . . . . . . . . . . . . 34.8 37.2 . . 2lps_ambr001 28 A C8 2lps_ambr001 28 A H8 parsed_2lps 1
22 . . . . . . . . . . . . . . . . . 21.8 24.2 . . 2lps_ambr001 30 G C8 2lps_ambr001 30 G H8 parsed_2lps 1
23 . . . . . . . . . . . . . . . . . 2.8 5.2 . . 2lps_ambr001 32 U C6 2lps_ambr001 32 U H6 parsed_2lps 1
24 . . . . . . . . . . . . . . . . . 21.8 24.2 . . 2lps_ambr001 33 U C6 2lps_ambr001 33 U H6 parsed_2lps 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
Alignment tensor: 0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
gigj = 24*7.84665, dwt = 24*0.02
use freezemol=.true. from initial structure to get tensor!
freezemol=.true.,
;
1 1 7 24 parsed_2lps 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=24, dcut = -1.0, gigj = 24*7.84665, dwt = 24*0.02
s11 = 0.000, s22= 0.000, s12= 0.000, s13= 0.000, s23= 0.000,
;
9 2 11 73 parsed_2lps 1
2 / 36 2 36 2 parsed_2lps 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 3:39:47 PM GMT (wattos1)