NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
546082 |
2lpt   |
18275 | cing | 2-parsed | STAR | dipolar coupling | 37 |
data_2lpt_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lpt
_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_2lpt 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lpt
_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 2lpt "Master copy" parsed_2lpt
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lpt
_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 2lpt.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lpt 1
1 2lpt.mr . . AMBER 2 distance NOE simple 543 parsed_2lpt 1
1 2lpt.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 247 parsed_2lpt 1
1 2lpt.mr . . AMBER 4 "dipolar coupling" "Not applicable" "Not applicable" 37 parsed_2lpt 1
1 2lpt.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lpt 1
stop_
save_
save_AMBER_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2lpt
_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 . . . . . . . . . . . . . . . . . 26.4 30.4 . . 2lpt_ambr001 2 A C2 2lpt_ambr001 2 A H2 parsed_2lpt 1
2 . . . . . . . . . . . . . . . . . 23.2 27.2 . . 2lpt_ambr001 24 A C2 2lpt_ambr001 24 A H2 parsed_2lpt 1
3 . . . . . . . . . . . . . . . . . 43.2 47.2 . . 2lpt_ambr001 34 C C5 2lpt_ambr001 34 C H5 parsed_2lpt 1
4 . . . . . . . . . . . . . . . . . 46.6 50.6 . . 2lpt_ambr001 33 U C5 2lpt_ambr001 33 U H5 parsed_2lpt 1
5 . . . . . . . . . . . . . . . . . 12.2 16.2 . . 2lpt_ambr001 21 C C5 2lpt_ambr001 21 C H5 parsed_2lpt 1
6 . . . . . . . . . . . . . . . . . 26.2 30.2 . . 2lpt_ambr001 9 U C5 2lpt_ambr001 9 U H5 parsed_2lpt 1
7 . . . . . . . . . . . . . . . . . 44.6 48.6 . . 2lpt_ambr001 32 U C5 2lpt_ambr001 32 U H5 parsed_2lpt 1
8 . . . . . . . . . . . . . . . . . 19.7 23.7 . . 2lpt_ambr001 4 C C5 2lpt_ambr001 4 C H5 parsed_2lpt 1
9 . . . . . . . . . . . . . . . . . 44.0 48.0 . . 2lpt_ambr001 7 U C5 2lpt_ambr001 7 U H5 parsed_2lpt 1
10 . . . . . . . . . . . . . . . . . 23.0 27.0 . . 2lpt_ambr001 33 U C6 2lpt_ambr001 33 U H6 parsed_2lpt 1
11 . . . . . . . . . . . . . . . . . 9.8 13.8 . . 2lpt_ambr001 34 C C6 2lpt_ambr001 34 C H6 parsed_2lpt 1
12 . . . . . . . . . . . . . . . . . 14.3 18.3 . . 2lpt_ambr001 21 C C6 2lpt_ambr001 21 C H6 parsed_2lpt 1
13 . . . . . . . . . . . . . . . . . 43.2 47.2 . . 2lpt_ambr001 23 C C6 2lpt_ambr001 23 C H6 parsed_2lpt 1
14 . . . . . . . . . . . . . . . . . 23.8 27.8 . . 2lpt_ambr001 28 A C8 2lpt_ambr001 28 A H8 parsed_2lpt 1
15 . . . . . . . . . . . . . . . . . 38.2 42.2 . . 2lpt_ambr001 10 G C8 2lpt_ambr001 10 G H8 parsed_2lpt 1
16 . . . . . . . . . . . . . . . . . 22.8 26.8 . . 2lpt_ambr001 2 A C8 2lpt_ambr001 2 A H8 parsed_2lpt 1
17 . . . . . . . . . . . . . . . . . 20.4 24.4 . . 2lpt_ambr001 19 G C8 2lpt_ambr001 19 G H8 parsed_2lpt 1
18 . . . . . . . . . . . . . . . . . 25.8 29.8 . . 2lpt_ambr001 26 G C8 2lpt_ambr001 26 G H8 parsed_2lpt 1
19 . . . . . . . . . . . . . . . . . 10.2 14.2 . . 2lpt_ambr001 13 A C8 2lpt_ambr001 13 A H8 parsed_2lpt 1
20 . . . . . . . . . . . . . . . . . 27.4 31.4 . . 2lpt_ambr001 8 G C8 2lpt_ambr001 8 G H8 parsed_2lpt 1
21 . . . . . . . . . . . . . . . . . 26.0 30.0 . . 2lpt_ambr001 1 G C8 2lpt_ambr001 1 G H8 parsed_2lpt 1
22 . . . . . . . . . . . . . . . . . 46.6 50.6 . . 2lpt_ambr001 31 G C8 2lpt_ambr001 31 G H8 parsed_2lpt 1
23 . . . . . . . . . . . . . . . . . 29.9 33.9 . . 2lpt_ambr001 3 G C8 2lpt_ambr001 3 G H8 parsed_2lpt 1
24 . . . . . . . . . . . . . . . . . -48.9 -44.9 . . 2lpt_ambr001 2 A C1' 2lpt_ambr001 2 A H1' parsed_2lpt 1
25 . . . . . . . . . . . . . . . . . -30.3 -26.3 . . 2lpt_ambr001 3 G C1' 2lpt_ambr001 3 G H1' parsed_2lpt 1
26 . . . . . . . . . . . . . . . . . -19.9 -15.9 . . 2lpt_ambr001 7 U C1' 2lpt_ambr001 7 U H1' parsed_2lpt 1
27 . . . . . . . . . . . . . . . . . -14.6 -10.6 . . 2lpt_ambr001 8 G C1' 2lpt_ambr001 8 G H1' parsed_2lpt 1
28 . . . . . . . . . . . . . . . . . 17.9 21.9 . . 2lpt_ambr001 12 G C1' 2lpt_ambr001 12 G H1' parsed_2lpt 1
29 . . . . . . . . . . . . . . . . . -4.7 -0.7 . . 2lpt_ambr001 13 A C1' 2lpt_ambr001 13 A H1' parsed_2lpt 1
30 . . . . . . . . . . . . . . . . . -6.4 -2.4 . . 2lpt_ambr001 22 G C1' 2lpt_ambr001 22 G H1' parsed_2lpt 1
31 . . . . . . . . . . . . . . . . . 10.5 14.5 . . 2lpt_ambr001 23 C C1' 2lpt_ambr001 23 C H1' parsed_2lpt 1
32 . . . . . . . . . . . . . . . . . 9.4 13.4 . . 2lpt_ambr001 24 A C1' 2lpt_ambr001 24 A H1' parsed_2lpt 1
33 . . . . . . . . . . . . . . . . . -44.9 -40.9 . . 2lpt_ambr001 26 G C1' 2lpt_ambr001 26 G H1' parsed_2lpt 1
34 . . . . . . . . . . . . . . . . . -51.9 -47.9 . . 2lpt_ambr001 28 A C1' 2lpt_ambr001 28 A H1' parsed_2lpt 1
35 . . . . . . . . . . . . . . . . . -50.4 -46.4 . . 2lpt_ambr001 29 C C1' 2lpt_ambr001 29 C H1' parsed_2lpt 1
36 . . . . . . . . . . . . . . . . . -14.2 -10.2 . . 2lpt_ambr001 33 U C1' 2lpt_ambr001 33 U H1' parsed_2lpt 1
37 . . . . . . . . . . . . . . . . . -29.4 -25.4 . . 2lpt_ambr001 34 C C1' 2lpt_ambr001 34 C H1' parsed_2lpt 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 = 37*7.84665, dwt = 37*0.01,
use freezemol=.true. from initial structure to get tensor!
freezemol=.true.,
;
1 1 7 24 parsed_2lpt 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=37, dcut = -1.0, gigj = 37*7.84665, dwt = 37*0.01,
s11 = 0.000, s22= 0.000, s12= 0.000, s13= 0.000, s23= 0.000,
;
9 2 11 73 parsed_2lpt 1
2 / 49 2 49 2 parsed_2lpt 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 4:24:37 PM GMT (wattos1)