NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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|
496821 |
2kz9   |
17000 | cing | 2-parsed | STAR | comment |
data_2kz9_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kz9
_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_2kz9 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kz9
_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 2kz9 "Master copy" parsed_2kz9
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kz9
_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 2kz9.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kz9 1
1 2kz9.mr . . DYANA/DIANA 2 "dihedral angle" "Not applicable" "Not applicable" 118 parsed_2kz9 1
1 2kz9.mr . . DYANA/DIANA 3 distance NOE simple 374 parsed_2kz9 1
1 2kz9.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_2kz9 1
1 2kz9.mr . . unknown 5 distance "hydrogen bond" simple 0 parsed_2kz9 1
1 2kz9.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_2kz9 1
1 2kz9.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kz9 1
stop_
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_2kz9
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 4
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Structural statistics:
str target upper limits lower limits van der Waals torsion angles
function # rms max # rms max # sum max # rms max
1 6.84E-02 0 0.0066 0.13 0 0.0000 0.00 0 0.4 0.05 0 0.2999 2.07
2 0.11 0 0.0094 0.12 0 0.0009 0.01 0 0.5 0.06 0 0.3345 2.14
3 0.13 0 0.0080 0.16 0 0.0003 0.00 0 0.5 0.13 0 0.3231 2.12
4 0.14 0 0.0107 0.14 0 0.0008 0.01 0 0.6 0.05 0 0.3356 2.05
5 0.14 0 0.0070 0.12 0 0.0008 0.01 0 0.7 0.13 0 0.3400 2.05
6 0.14 0 0.0073 0.13 0 0.0000 0.00 0 0.7 0.11 0 0.3733 2.14
7 0.25 0 0.0099 0.12 0 0.0005 0.01 1 0.9 0.24 0 0.3056 1.60
8 0.27 0 0.0130 0.18 0 0.0005 0.01 0 1.1 0.17 0 0.3106 1.87
9 0.28 1 0.0174 0.38 0 0.0006 0.01 0 0.5 0.09 0 0.3301 1.98
10 0.28 1 0.0168 0.38 0 0.0006 0.01 0 0.8 0.09 0 0.3675 2.04
Ave 0.18 0 0.0106 0.19 0 0.0005 0.01 0 0.7 0.11 0 0.3320 2.01
+/- 7.73E-02 0 0.0037 0.10 0 0.0003 0.00 0 0.2 0.06 0 0.0230 0.16
Min 6.84E-02 0 0.0066 0.12 0 0.0000 0.00 0 0.4 0.05 0 0.2999 1.60
Max 0.28 1 0.0174 0.38 0 0.0009 0.01 1 1.1 0.24 0 0.3733 2.14
Cut 0.20 0.20 0.20 5.00
Constraints violated in 3 or more structures:
# mean max. 1 5 10
0 violated distance constraints.
0 violated van der Waals constraints.
0 violated angle constraints.
RMSDs for residues 1..20:
Average backbone RMSD to mean : 2.89 +/- 0.53 A (1.94..3.61 A; 10 structures)
Average heavy atom RMSD to mean : 3.81 +/- 0.87 A (2.47..5.20 A; 10 structures)
name:= E1-69
rmsdrange:=1..20
cyanalib
read seq E1-69.seq
MET
ALA
SER
ALA
ILE
THR
ALA
LEU
THR
PRO
ASN
GLN
VAL
ASN
ASP
GLU
LEU
ASN
LYS
MET
GLN
ALA
PHE
ILE
ARG
LYS
GLU
ALA
GLU
GLU
LYS
ALA
LYS
GLU
ILE
GLN
LEU
LYS
ALA
ASP
GLN
GLU
TYR
GLU
ILE
GLU
LYS
THR
ASN
ILE
VAL
ARG
ASN
GLU
THR
ASN
ASN
ILE
ASP
GLY
ASN
PHE
LYS
SER
LYS
LEU
LYS
LYS
ALA
# Simulated annealing and violation analysis
read seq E1-69.seq
read upl E1-69.upl
read aco E1-69.aco #append
;
save_
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