PDB-6qx2: 3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA

ID or keywords:

Entry

Database: PDB / ID: 6qx2

Title

3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA

Components

(DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)- ...) x 3
(DNA gyrase subunit ...) x 9

Keywords

ISOMERASE / Inhibitor / DNA complex

Function / homology

Function and homology information

DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA negative supercoiling activity / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / DNA topological change / DNA-templated DNA replication / chromosome / response to antibiotic / DNA binding / ATP binding ...
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.4 Å

Authors

Bax, B.D.

Funding support

1items

Citation

Journal: Bioorg.Med.Chem.Lett. / Year: 2019
Title: Structure-guided design of antibacterials that allosterically inhibit DNA gyrase.
Authors: Thalji, R.K. / Raha, K. / Andreotti, D. / Checchia, A. / Cui, H. / Meneghelli, G. / Profeta, R. / Tonelli, F. / Tommasi, S. / Bakshi, T. / Donovan, B.T. / Howells, A. / Jain, S. / Nixon, C. ...

History

Deposition	Mar 6, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 17, 2019	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2019	Group: Data collection / Database references Category: citation / pdbx_database_proc / pdbx_seq_map_depositor_info Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _pdbx_seq_map_depositor_info.one_letter_code / _pdbx_seq_map_depositor_info.one_letter_code_mod
Revision 1.2	Jul 10, 2019	Group: Data collection / Category: diffrn_source / pdbx_seq_map_depositor_info Item: _diffrn_source.pdbx_synchrotron_site / _pdbx_seq_map_depositor_info.one_letter_code / _pdbx_seq_map_depositor_info.one_letter_code_mod
Revision 1.3	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.4	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qx2.cif.gz	1.7 MB	Display	PDBx/mmCIF format
PDB format	pdb6qx2.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	6qx2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6qx2_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
Full document	6qx2_full_validation.pdf.gz	3.5 MB	Display
Data in XML	6qx2_validation.xml.gz	254.7 KB	Display
Data in CIF	6qx2_validation.cif.gz	348.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qx/6qx2 ftp://data.pdbj.org/pub/pdb/validation_reports/qx/6qx2	HTTPS FTP

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Related structure data

Related structure data	6qx1C 2xcsS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6z1a-d 6qx1-d 5cdm-d 4z2c-d 5cdn-1 5iwm-d 2xcs-d 5cdo-2 6fm4-d 5cdn-2 4plb-d 6fqv-1 5bs3-d 6qtp-d 5cdr-d 5cdq-2 6qtk-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

6qx1C

2xcsS

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (3) #255 - Mar 2021 Cisplatin and DNA similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome similarity (1) #73 - Jan 2006 Topoisomerase similarity (22) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #131 - Nov 2010 Inteins similarity (7) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#67 - Jul 2005
TATA-Binding Protein
similarity (1)
#168 - Dec 2013
DNA Helicase
similarity (3)
#255 - Mar 2021
Cisplatin and DNA
similarity (1)
#91 - Jul 2007
Thymine Dimers
similarity (1)
#122 - Feb 2010
Enhanceosome
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#253 - Jan 2021
Expressome
similarity (1)
#73 - Jan 2006
Topoisomerase
similarity (22)
#112 - Apr 2009
Oct and Sox Transcription Factors
similarity (1)
#135 - Mar 2011
Integrase
similarity (1)
#150 - Jun 2012
Sliding Clamps
similarity (1)
#180 - Dec 2014
TAL Effectors
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#48 - Dec 2003
Catabolite Activator Protein
similarity (1)
#84 - Dec 2006
Transposase
similarity (1)
#139 - Jul 2011
DNA Methyltransferase
similarity (1)
#155 - Nov 2012
Vitamin D Receptor
similarity (1)
#3 - Mar 2000
DNA Polymerase
similarity (1)
#40 - Apr 2003
RNA Polymerase
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#131 - Nov 2010
Inteins
similarity (7)
#119 - Nov 2009
Designed DNA Crystal
similarity (1)
#125 - May 2010
Parvoviruses
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#190 - Oct 2015
Two-component Systems
similarity (1)
#23 - Nov 2001
DNA
similarity (1)
#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (1)
#257 - May 2021
Fetal Hemoglobin
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#31 - Jul 2002
p53 Tumor Suppressor
similarity (1)
#33 - Sep 2002
HIV Reverse Transcriptase
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)
#45 - Sep 2003
Estrogen Receptor
similarity (1)
#55 - Jul 2004
DNA Ligase
similarity (1)
#7 - Jul 2000
Nucleosome
similarity (1)
#8 - Aug 2000
Restriction Enzymes
similarity (1)
#92 - Aug 2007
Anabolic Steroids
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

B: DNA gyrase subunit B,DNA gyrase subunit B

A: DNA gyrase subunit A

D: DNA gyrase subunit B,DNA gyrase subunit B

C: DNA gyrase subunit A

E: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

F: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

K: DNA gyrase subunit B,DNA gyrase subunit B

J: DNA gyrase subunit A

M: DNA gyrase subunit B,DNA gyrase subunit B

L: DNA gyrase subunit A

N: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

O: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

S: DNA gyrase subunit B,DNA gyrase subunit B

R: DNA gyrase subunit A

U: DNA gyrase subunit B,DNA gyrase subunit B

T: DNA gyrase subunit A

V: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

W: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

b: DNA gyrase subunit B,DNA gyrase subunit B

a: DNA gyrase subunit A

d: DNA gyrase subunit B,DNA gyrase subunit B

c: DNA gyrase subunit A

e: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

f: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

k: DNA gyrase subunit B,DNA gyrase subunit B

j: DNA gyrase subunit A

m: DNA gyrase subunit B,DNA gyrase subunit B

l: DNA gyrase subunit A

n: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

o: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

s: DNA gyrase subunit B,DNA gyrase subunit B

r: DNA gyrase subunit A

u: DNA gyrase subunit B,DNA gyrase subunit B

t: DNA gyrase subunit A

v: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

w: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

993 kDa, 36 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: DNA gyrase subunit B,DNA gyrase subunit B

A: DNA gyrase subunit A

D: DNA gyrase subunit B,DNA gyrase subunit B

C: DNA gyrase subunit A

E: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

F: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
Evidence: gel filtration
166 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

K: DNA gyrase subunit B,DNA gyrase subunit B

J: DNA gyrase subunit A

M: DNA gyrase subunit B,DNA gyrase subunit B

L: DNA gyrase subunit A

N: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

O: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
Evidence: gel filtration
165 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

S: DNA gyrase subunit B,DNA gyrase subunit B

R: DNA gyrase subunit A

U: DNA gyrase subunit B,DNA gyrase subunit B

T: DNA gyrase subunit A

V: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

W: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
166 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

b: DNA gyrase subunit B,DNA gyrase subunit B

a: DNA gyrase subunit A

d: DNA gyrase subunit B,DNA gyrase subunit B

c: DNA gyrase subunit A

e: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

f: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
164 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

k: DNA gyrase subunit B,DNA gyrase subunit B

j: DNA gyrase subunit A

m: DNA gyrase subunit B,DNA gyrase subunit B

l: DNA gyrase subunit A

n: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

o: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
166 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

s: DNA gyrase subunit B,DNA gyrase subunit B

r: DNA gyrase subunit A

u: DNA gyrase subunit B,DNA gyrase subunit B

t: DNA gyrase subunit A

v: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

w: DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3')

hetero molecules

defined by author&software
166 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	187.640, 410.120, 93.940
Angle α, β, γ (deg.)	90.00, 120.22, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	1	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
1	2	LYS	LYS	ALA	ALA	B	A	417 - 637	2 - 185
2	2	LYS	LYS	ALA	ALA	K	G	417 - 637	2 - 185
1	3	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	3	LYS	LYS	VAL	VAL	M	I	417 - 638	1 - 188
1	4	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	4	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
1	5	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	5	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
1	6	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	6	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
1	7	LYS	LYS	ALA	ALA	B	A	417 - 637	2 - 185
2	7	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	8	LYS	LYS	ALA	ALA	B	A	417 - 637	2 - 185
2	8	LYS	LYS	ALA	ALA	k	Y	417 - 637	2 - 185
1	9	LYS	LYS	VAL	VAL	B	A	417 - 638	2 - 186
2	9	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	10	LYS	LYS	ALA	ALA	B	A	417 - 637	2 - 185
2	10	LYS	LYS	ALA	ALA	s	EA	417 - 637	2 - 185
1	11	LYS	LYS	ALA	ALA	B	A	417 - 637	2 - 185
2	11	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	12	GLU	GLU	GLN	GLN	A	B	11 - 489	10 - 488
2	12	GLU	GLU	GLN	GLN	C	D	11 - 489	10 - 488
1	13	GLU	GLU	GLY	GLY	A	B	11 - 491	10 - 490
2	13	GLU	GLU	GLY	GLY	J	H	11 - 491	1 - 480
1	14	GLU	GLU	LEU	LEU	A	B	11 - 490	10 - 489
2	14	GLU	GLU	LEU	LEU	L	J	11 - 490	10 - 489
1	15	GLU	GLU	GLY	GLY	A	B	11 - 491	10 - 490
2	15	GLU	GLU	GLY	GLY	R	N	11 - 491	10 - 490
1	16	GLU	GLU	LEU	LEU	A	B	11 - 490	10 - 489
2	16	GLU	GLU	LEU	LEU	T	P	11 - 490	10 - 489
1	17	GLU	GLU	GLY	GLY	A	B	11 - 491	10 - 490
2	17	GLU	GLU	GLY	GLY	a	T	11 - 491	10 - 490
1	18	GLU	GLU	GLN	GLN	A	B	11 - 489	10 - 488
2	18	GLU	GLU	GLN	GLN	c	V	11 - 489	10 - 488
1	19	GLU	GLU	GLY	GLY	A	B	11 - 491	10 - 490
2	19	GLU	GLU	GLY	GLY	j	Z	11 - 491	10 - 490
1	20	GLU	GLU	LEU	LEU	A	B	11 - 490	10 - 489
2	20	GLU	GLU	LEU	LEU	l	BA	11 - 490	10 - 489
1	21	GLU	GLU	LEU	LEU	A	B	11 - 490	10 - 489
2	21	GLU	GLU	LEU	LEU	r	FA	11 - 490	10 - 489
1	22	GLU	GLU	LEU	LEU	A	B	11 - 490	10 - 489
2	22	GLU	GLU	LEU	LEU	t	HA	11 - 490	10 - 489
1	23	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	23	LYS	LYS	VAL	VAL	K	G	417 - 638	2 - 186
1	24	LYS	LYS	ALA	ALA	D	C	417 - 637	1 - 187
2	24	LYS	LYS	ALA	ALA	M	I	417 - 637	1 - 187
1	25	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	25	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
1	26	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	26	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
1	27	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	27	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
1	28	LYS	LYS	ALA	ALA	D	C	417 - 637	1 - 187
2	28	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	29	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	29	LYS	LYS	VAL	VAL	k	Y	417 - 638	2 - 186
1	30	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	30	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	31	LYS	LYS	VAL	VAL	D	C	417 - 638	1 - 188
2	31	LYS	LYS	VAL	VAL	s	EA	417 - 638	2 - 186
1	32	LYS	LYS	ASN	ASN	D	C	417 - 636	1 - 186
2	32	LYS	LYS	ASN	ASN	u	GA	417 - 636	1 - 186
1	33	GLU	GLU	GLN	GLN	C	D	11 - 489	10 - 488
2	33	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
1	34	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	34	ASN	ASN	GLN	GLN	L	J	10 - 489	9 - 488
1	35	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	35	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
1	36	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	36	ASN	ASN	GLN	GLN	T	P	10 - 489	9 - 488
1	37	GLU	GLU	GLN	GLN	C	D	11 - 489	10 - 488
2	37	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
1	38	ILE	ILE	LEU	LEU	C	D	9 - 490	8 - 489
2	38	ILE	ILE	LEU	LEU	c	V	9 - 490	8 - 489
1	39	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	39	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
1	40	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	40	ASN	ASN	GLN	GLN	l	BA	10 - 489	9 - 488
1	41	ILE	ILE	GLN	GLN	C	D	9 - 489	8 - 488
2	41	ILE	ILE	GLN	GLN	r	FA	9 - 489	8 - 488
1	42	ASN	ASN	GLN	GLN	C	D	10 - 489	9 - 488
2	42	ASN	ASN	GLN	GLN	t	HA	10 - 489	9 - 488
1	43	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	43	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
1	44	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	44	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
1	45	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	45	DG	DG	DT	DT	O	L	1 - 20	1 - 20
1	46	DG	DG	DC	DC	E	E	1 - 18	1 - 18
2	46	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
1	47	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	47	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
1	48	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	48	DG	DG	DT	DT	e	W	1 - 20	1 - 20
1	49	DG	DG	DC	DC	E	E	3 - 18	3 - 18
2	49	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	50	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	50	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	51	DA	DA	DC	DC	E	E	2 - 18	2 - 18
2	51	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	52	DA	DA	DT	DT	E	E	2 - 19	2 - 19
2	52	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	53	DG	DG	DT	DT	E	E	1 - 20	1 - 20
2	53	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	54	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	54	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
1	55	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	55	DG	DG	DT	DT	O	L	1 - 20	1 - 20
1	56	DG	DG	DC	DC	F	F	1 - 2018	1 - 18
2	56	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
1	57	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	57	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
1	58	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	58	DG	DG	DT	DT	e	W	1 - 20	1 - 20
1	59	DG	DG	DC	DC	F	F	3 - 2018	3 - 18
2	59	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	60	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	60	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	61	DA	DA	DC	DC	F	F	2 - 2018	2 - 18
2	61	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	62	DA	DA	DT	DT	F	F	2 - 2019	2 - 19
2	62	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	63	DG	DG	DT	DT	F	F	1 - 2020	1 - 20
2	63	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	64	LYS	LYS	TYR	TYR	K	G	417 - 639	2 - 187
2	64	LYS	LYS	TYR	TYR	M	I	417 - 639	1 - 189
1	65	LYS	LYS	ALA	ALA	K	G	417 - 637	2 - 185
2	65	LYS	LYS	ALA	ALA	S	M	417 - 637	2 - 185
1	66	LYS	LYS	VAL	VAL	K	G	417 - 638	2 - 186
2	66	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
1	67	LYS	LYS	ALA	ALA	K	G	417 - 637	2 - 185
2	67	LYS	LYS	ALA	ALA	b	S	417 - 637	2 - 185
1	68	LYS	LYS	ALA	ALA	K	G	417 - 637	2 - 185
2	68	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	69	GLY	GLY	VAL	VAL	K	G	416 - 638	1 - 186
2	69	GLY	GLY	VAL	VAL	k	Y	416 - 638	1 - 186
1	70	LYS	LYS	VAL	VAL	K	G	417 - 638	2 - 186
2	70	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	71	GLY	GLY	ALA	ALA	K	G	416 - 637	1 - 185
2	71	GLY	GLY	ALA	ALA	s	EA	416 - 637	1 - 185
1	72	LYS	LYS	ALA	ALA	K	G	417 - 637	2 - 185
2	72	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	73	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
2	73	GLU	GLU	GLN	GLN	L	J	11 - 489	10 - 488
1	74	GLU	GLU	GLY	GLY	J	H	11 - 491	1 - 480
2	74	GLU	GLU	GLY	GLY	R	N	11 - 491	10 - 490
1	75	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
2	75	GLU	GLU	GLN	GLN	T	P	11 - 489	10 - 488
1	76	GLU	GLU	GLY	GLY	J	H	11 - 491	1 - 480
2	76	GLU	GLU	GLY	GLY	a	T	11 - 491	10 - 490
1	77	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
2	77	GLU	GLU	GLN	GLN	c	V	11 - 489	10 - 488
1	78	GLU	GLU	GLY	GLY	J	H	11 - 491	1 - 480
2	78	GLU	GLU	GLY	GLY	j	Z	11 - 491	10 - 490
1	79	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
2	79	GLU	GLU	GLN	GLN	l	BA	11 - 489	10 - 488
1	80	GLU	GLU	LEU	LEU	J	H	11 - 490	1 - 479
2	80	GLU	GLU	LEU	LEU	r	FA	11 - 490	10 - 489
1	81	GLU	GLU	GLN	GLN	J	H	11 - 489	1 - 478
2	81	GLU	GLU	GLN	GLN	t	HA	11 - 489	10 - 488
1	82	LYS	LYS	VAL	VAL	M	I	417 - 638	1 - 188
2	82	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
1	83	LYS	LYS	ALA	ALA	M	I	417 - 637	1 - 187
2	83	LYS	LYS	ALA	ALA	U	O	417 - 637	1 - 187
1	84	LYS	LYS	VAL	VAL	M	I	417 - 638	1 - 188
2	84	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
1	85	LYS	LYS	ALA	ALA	M	I	417 - 637	1 - 187
2	85	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	86	LYS	LYS	TYR	TYR	M	I	417 - 639	1 - 189
2	86	LYS	LYS	TYR	TYR	k	Y	417 - 639	2 - 187
1	87	LYS	LYS	ALA	ALA	M	I	417 - 637	1 - 187
2	87	LYS	LYS	ALA	ALA	m	AA	417 - 637	1 - 187
1	88	LYS	LYS	VAL	VAL	M	I	417 - 638	1 - 188
2	88	LYS	LYS	VAL	VAL	s	EA	417 - 638	2 - 186
1	89	LYS	LYS	ASN	ASN	M	I	417 - 636	1 - 186
2	89	LYS	LYS	ASN	ASN	u	GA	417 - 636	1 - 186
1	90	ASN	ASN	GLN	GLN	L	J	10 - 489	9 - 488
2	90	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
1	91	ASN	ASN	LEU	LEU	L	J	10 - 490	9 - 489
2	91	ASN	ASN	LEU	LEU	T	P	10 - 490	9 - 489
1	92	GLU	GLU	GLN	GLN	L	J	11 - 489	10 - 488
2	92	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
1	93	ASN	ASN	GLN	GLN	L	J	10 - 489	9 - 488
2	93	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
1	94	ASN	ASN	GLN	GLN	L	J	10 - 489	9 - 488
2	94	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
1	95	ASN	ASN	LEU	LEU	L	J	10 - 490	9 - 489
2	95	ASN	ASN	LEU	LEU	l	BA	10 - 490	9 - 489
1	96	ASN	ASN	GLN	GLN	L	J	10 - 489	9 - 488
2	96	ASN	ASN	GLN	GLN	r	FA	10 - 489	9 - 488
1	97	ASN	ASN	LEU	LEU	L	J	10 - 490	9 - 489
2	97	ASN	ASN	LEU	LEU	t	HA	10 - 490	9 - 489
1	98	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
2	98	DG	DG	DT	DT	O	L	1 - 20	1 - 20
1	99	DG	DG	DC	DC	N	K	1 - 2018	1 - 18
2	99	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
1	100	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
2	100	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
1	101	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
2	101	DG	DG	DT	DT	e	W	1 - 20	1 - 20
1	102	DG	DG	DC	DC	N	K	3 - 2018	3 - 18
2	102	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	103	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
2	103	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	104	DA	DA	DC	DC	N	K	2 - 2018	2 - 18
2	104	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	105	DA	DA	DT	DT	N	K	2 - 2019	2 - 19
2	105	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	106	DG	DG	DT	DT	N	K	1 - 2020	1 - 20
2	106	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	107	DG	DG	DC	DC	O	L	1 - 18	1 - 18
2	107	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
1	108	DG	DG	DT	DT	O	L	1 - 20	1 - 20
2	108	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
1	109	DG	DG	DT	DT	O	L	1 - 20	1 - 20
2	109	DG	DG	DT	DT	e	W	1 - 20	1 - 20
1	110	DG	DG	DC	DC	O	L	3 - 18	3 - 18
2	110	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	111	DG	DG	DT	DT	O	L	1 - 20	1 - 20
2	111	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	112	DA	DA	DC	DC	O	L	2 - 18	2 - 18
2	112	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	113	DA	DA	DT	DT	O	L	2 - 19	2 - 19
2	113	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	114	DG	DG	DT	DT	O	L	1 - 20	1 - 20
2	114	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	115	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
2	115	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
1	116	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
2	116	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
1	117	LYS	LYS	ALA	ALA	S	M	417 - 637	2 - 185
2	117	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	118	LYS	LYS	ALA	ALA	S	M	417 - 637	2 - 185
2	118	LYS	LYS	ALA	ALA	k	Y	417 - 637	2 - 185
1	119	LYS	LYS	VAL	VAL	S	M	417 - 638	2 - 186
2	119	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	120	LYS	LYS	ALA	ALA	S	M	417 - 637	2 - 185
2	120	LYS	LYS	ALA	ALA	s	EA	417 - 637	2 - 185
1	121	LYS	LYS	ALA	ALA	S	M	417 - 637	2 - 185
2	121	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	122	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
2	122	ASN	ASN	GLN	GLN	T	P	10 - 489	9 - 488
1	123	GLU	GLU	LEU	LEU	R	N	11 - 490	10 - 489
2	123	GLU	GLU	LEU	LEU	a	T	11 - 490	10 - 489
1	124	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
2	124	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
1	125	ASN	ASN	GLY	GLY	R	N	10 - 491	9 - 490
2	125	ASN	ASN	GLY	GLY	j	Z	10 - 491	9 - 490
1	126	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
2	126	ASN	ASN	GLN	GLN	l	BA	10 - 489	9 - 488
1	127	ASN	ASN	LEU	LEU	R	N	10 - 490	9 - 489
2	127	ASN	ASN	LEU	LEU	r	FA	10 - 490	9 - 489
1	128	ASN	ASN	GLN	GLN	R	N	10 - 489	9 - 488
2	128	ASN	ASN	GLN	GLN	t	HA	10 - 489	9 - 488
1	129	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
2	129	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
1	130	LYS	LYS	ALA	ALA	U	O	417 - 637	1 - 187
2	130	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	131	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
2	131	LYS	LYS	VAL	VAL	k	Y	417 - 638	2 - 186
1	132	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
2	132	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	133	LYS	LYS	VAL	VAL	U	O	417 - 638	1 - 188
2	133	LYS	LYS	VAL	VAL	s	EA	417 - 638	2 - 186
1	134	LYS	LYS	ASN	ASN	U	O	417 - 636	1 - 186
2	134	LYS	LYS	ASN	ASN	u	GA	417 - 636	1 - 186
1	135	GLU	GLU	GLN	GLN	T	P	11 - 489	10 - 488
2	135	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
1	136	ASN	ASN	GLN	GLN	T	P	10 - 489	9 - 488
2	136	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
1	137	ASN	ASN	GLN	GLN	T	P	10 - 489	9 - 488
2	137	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
1	138	ASN	ASN	LEU	LEU	T	P	10 - 490	9 - 489
2	138	ASN	ASN	LEU	LEU	l	BA	10 - 490	9 - 489
1	139	ASN	ASN	GLN	GLN	T	P	10 - 489	9 - 488
2	139	ASN	ASN	GLN	GLN	r	FA	10 - 489	9 - 488
1	140	ASN	ASN	LEU	LEU	T	P	10 - 490	9 - 489
2	140	ASN	ASN	LEU	LEU	t	HA	10 - 490	9 - 489
1	141	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
2	141	DG	DG	DC	DC	W	R	1 - 2018	1 - 18
1	142	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
2	142	DG	DG	DC	DC	e	W	1 - 18	1 - 18
1	143	DG	DG	DC	DC	V	Q	3 - 2018	3 - 18
2	143	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	144	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
2	144	DG	DG	DC	DC	n	CA	1 - 2018	1 - 18
1	145	DA	DA	DC	DC	V	Q	2 - 2018	2 - 18
2	145	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	146	DA	DA	DC	DC	V	Q	2 - 2018	2 - 18
2	146	DA	DA	DC	DC	v	IA	2 - 2018	2 - 18
1	147	DG	DG	DC	DC	V	Q	1 - 2018	1 - 18
2	147	DG	DG	DC	DC	w	JA	1 - 2018	1 - 18
1	148	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
2	148	DG	DG	DT	DT	e	W	1 - 20	1 - 20
1	149	DG	DG	DC	DC	W	R	3 - 2018	3 - 18
2	149	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	150	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
2	150	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	151	DA	DA	DC	DC	W	R	2 - 2018	2 - 18
2	151	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	152	DA	DA	DT	DT	W	R	2 - 2019	2 - 19
2	152	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	153	DG	DG	DT	DT	W	R	1 - 2020	1 - 20
2	153	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	154	LYS	LYS	ALA	ALA	b	S	417 - 637	2 - 185
2	154	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
1	155	LYS	LYS	ALA	ALA	b	S	417 - 637	2 - 185
2	155	LYS	LYS	ALA	ALA	k	Y	417 - 637	2 - 185
1	156	LYS	LYS	VAL	VAL	b	S	417 - 638	2 - 186
2	156	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	157	LYS	LYS	ALA	ALA	b	S	417 - 637	2 - 185
2	157	LYS	LYS	ALA	ALA	s	EA	417 - 637	2 - 185
1	158	LYS	LYS	ALA	ALA	b	S	417 - 637	2 - 185
2	158	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	159	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
2	159	GLU	GLU	GLN	GLN	c	V	11 - 489	10 - 488
1	160	GLU	GLU	LEU	LEU	a	T	11 - 490	10 - 489
2	160	GLU	GLU	LEU	LEU	j	Z	11 - 490	10 - 489
1	161	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
2	161	GLU	GLU	GLN	GLN	l	BA	11 - 489	10 - 488
1	162	GLU	GLU	LEU	LEU	a	T	11 - 490	10 - 489
2	162	GLU	GLU	LEU	LEU	r	FA	11 - 490	10 - 489
1	163	GLU	GLU	GLN	GLN	a	T	11 - 489	10 - 488
2	163	GLU	GLU	GLN	GLN	t	HA	11 - 489	10 - 488
1	164	LYS	LYS	ASN	ASN	d	U	417 - 636	1 - 180
2	164	LYS	LYS	ASN	ASN	k	Y	417 - 636	2 - 184
1	165	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
2	165	LYS	LYS	ALA	ALA	m	AA	417 - 637	1 - 187
1	166	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
2	166	LYS	LYS	ALA	ALA	s	EA	417 - 637	2 - 185
1	167	LYS	LYS	ALA	ALA	d	U	417 - 637	1 - 181
2	167	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	168	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
2	168	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
1	169	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
2	169	ASN	ASN	GLN	GLN	l	BA	10 - 489	9 - 488
1	170	ILE	ILE	GLN	GLN	c	V	9 - 489	8 - 488
2	170	ILE	ILE	GLN	GLN	r	FA	9 - 489	8 - 488
1	171	ASN	ASN	GLN	GLN	c	V	10 - 489	9 - 488
2	171	ASN	ASN	GLN	GLN	t	HA	10 - 489	9 - 488
1	172	DG	DG	DC	DC	e	W	3 - 18	3 - 18
2	172	DG	DG	DC	DC	f	X	3 - 18	1 - 16
1	173	DG	DG	DT	DT	e	W	1 - 20	1 - 20
2	173	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
1	174	DA	DA	DC	DC	e	W	2 - 18	2 - 18
2	174	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	175	DA	DA	DT	DT	e	W	2 - 19	2 - 19
2	175	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	176	DG	DG	DT	DT	e	W	1 - 20	1 - 20
2	176	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	177	DG	DG	DC	DC	f	X	3 - 18	1 - 16
2	177	DG	DG	DC	DC	n	CA	3 - 2018	3 - 18
1	178	DG	DG	DC	DC	f	X	3 - 18	1 - 16
2	178	DG	DG	DC	DC	o	DA	3 - 2018	3 - 18
1	179	DG	DG	DC	DC	f	X	3 - 18	1 - 16
2	179	DG	DG	DC	DC	v	IA	3 - 2018	3 - 18
1	180	DG	DG	DC	DC	f	X	3 - 18	1 - 16
2	180	DG	DG	DC	DC	w	JA	3 - 2018	3 - 18
1	181	LYS	LYS	VAL	VAL	k	Y	417 - 638	2 - 186
2	181	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
1	182	GLY	GLY	ALA	ALA	k	Y	416 - 637	1 - 185
2	182	GLY	GLY	ALA	ALA	s	EA	416 - 637	1 - 185
1	183	LYS	LYS	ASN	ASN	k	Y	417 - 636	2 - 184
2	183	LYS	LYS	ASN	ASN	u	GA	417 - 636	1 - 186
1	184	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
2	184	ASN	ASN	GLN	GLN	l	BA	10 - 489	9 - 488
1	185	ASN	ASN	LEU	LEU	j	Z	10 - 490	9 - 489
2	185	ASN	ASN	LEU	LEU	r	FA	10 - 490	9 - 489
1	186	ASN	ASN	GLN	GLN	j	Z	10 - 489	9 - 488
2	186	ASN	ASN	GLN	GLN	t	HA	10 - 489	9 - 488
1	187	LYS	LYS	VAL	VAL	m	AA	417 - 638	1 - 188
2	187	LYS	LYS	VAL	VAL	s	EA	417 - 638	2 - 186
1	188	LYS	LYS	ASN	ASN	m	AA	417 - 636	1 - 186
2	188	LYS	LYS	ASN	ASN	u	GA	417 - 636	1 - 186
1	189	ASN	ASN	GLN	GLN	l	BA	10 - 489	9 - 488
2	189	ASN	ASN	GLN	GLN	r	FA	10 - 489	9 - 488
1	190	ASN	ASN	LEU	LEU	l	BA	10 - 490	9 - 489
2	190	ASN	ASN	LEU	LEU	t	HA	10 - 490	9 - 489
1	191	DA	DA	DC	DC	n	CA	2 - 2018	2 - 18
2	191	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
1	192	DA	DA	DT	DT	n	CA	2 - 2019	2 - 19
2	192	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
1	193	DG	DG	DT	DT	n	CA	1 - 2020	1 - 20
2	193	DG	DG	DT	DT	w	JA	1 - 2020	1 - 20
1	194	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
2	194	DA	DA	DC	DC	v	IA	2 - 2018	2 - 18
1	195	DA	DA	DC	DC	o	DA	2 - 2018	2 - 18
2	195	DA	DA	DC	DC	w	JA	2 - 2018	2 - 18
1	196	LYS	LYS	ALA	ALA	s	EA	417 - 637	2 - 185
2	196	LYS	LYS	ALA	ALA	u	GA	417 - 637	1 - 187
1	197	ASN	ASN	GLN	GLN	r	FA	10 - 489	9 - 488
2	197	ASN	ASN	GLN	GLN	t	HA	10 - 489	9 - 488
1	198	DA	DA	DT	DT	v	IA	2 - 2019	2 - 19
2	198	DA	DA	DT	DT	w	JA	2 - 2019	2 - 19

NCS ensembles :

-
DNA gyrase subunit ... , 9 types, 24 molecules BSbsACLRTacjlrtDUmKJMdku

#1: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 20846.738 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, gyrB, SAV0005 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A0K8, UniProt: P66936, EC: 5.99.1.3
#2: Protein	DNA gyrase subunit A Mass: 55537.312 Da / Num. of mol.: 11 / Mutation: 123 phosphotyrosine Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrA, SA0006 / Production host: Escherichia coli (E. coli) / References: UniProt: Q99XG5, EC: 5.99.1.3
#3: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 21111.018 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, gyrB, SAR0005 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A0K8, UniProt: Q6GKU0, EC: 5.99.1.3
#5: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 21009.914 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, SA0005, gyrB, SAUSA300_0005 / Production host: Escherichia coli (E. coli) References: UniProt: P66937, UniProt: Q2FKQ1, UniProt: P0A0K8*PLUS, EC: 5.99.1.3
#6: Protein	DNA gyrase subunit A Mass: 54370.000 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrA, SA0006 / Production host: Escherichia coli (E. coli) / References: UniProt: Q99XG5, EC: 5.99.1.3
#7: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 21274.191 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, SA0005, gyrB, SAUSA300_0005 / Production host: Escherichia coli (E. coli) References: UniProt: P66937, UniProt: Q2FKQ1, UniProt: P0A0K8*PLUS, EC: 5.99.1.3
#9: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 20363.156 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, SA0005, gyrB, SAR0005 / Production host: Escherichia coli (E. coli) References: UniProt: P66937, UniProt: Q6GKU0, UniProt: P0A0K8*PLUS, EC: 5.99.1.3
#11: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 21080.992 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, SA0005, gyrB, SAR0005 / Production host: Escherichia coli (E. coli) References: UniProt: P66937, UniProt: Q6GKU0, UniProt: P0A0K8*PLUS, EC: 5.99.1.3
#12: Protein	DNA gyrase subunit B,DNA gyrase subunit B Mass: 21011.887 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrB, SA0005, gyrB, SAUSA300_0005 / Production host: Escherichia coli (E. coli) References: UniProt: P66937, UniProt: Q2FKQ1, UniProt: P0A0K8*PLUS, EC: 5.99.1.3

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DNA (5'-D(GPAPGPCPGPTPAPCPGPGPCPCPGPTPAPCPGPCPTPT)- ... , 3 types, 12 molecules EFNOWenvwVof

#4: DNA chain	DNA (5'-D(GPAPGPCPGPTPAPCPGPGPCPCPGPTPAPCPGPCPTPT)-3') Mass: 6150.966 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)
#8: DNA chain	DNA (5'-D(GPAPGPCPGPTPAPCPGPGPCPCPGPTPAPCPGPCPTPT)-3') Mass: 5846.773 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)
#10: DNA chain	DNA (5'-D(GPAPGPCPGPTPAPCPGPGPCPCPGPTPAPCPGPCPTPT)-3') Mass: 5204.360 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)

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Non-polymers , 1 types, 12 molecules

#13: Chemical	ChemComp-JK8 / (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine Mass: 364.825 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₁₇ClN₂O₂

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Details

Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.2 Å³/Da / Density % sol: 61.55 %
Crystal grow	Temperature: 293 K / Method: microbatch Details: 10% perg 5k mme, 150mM Bis Tris pH6.2 - see paper for details.

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

Diamond

/ Beamline: I23 / Wavelength: 0.9795 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 18, 2012

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9795 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.525
1	1	-H-4/2L, -K, L	2	0.475

Reflection

Resolution: 3.4→162.15 Å / Num. obs: 135780 / % possible obs: 81.1 % / Redundancy: 3.1 % / R_merge(I) obs: 0.121 / R_pim(I) all: 0.077 / R_rim(I) all: 0.144 / Net I/σ(I): 10.6

Reflection shell

Resolution: 3.4→3.58 Å / Redundancy: 3.1 % / R_merge(I) obs: 0.369 / Num. unique obs: 20498 / R_pim(I) all: 0.237 / R_rim(I) all: 0.44 / % possible all: 83.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
XDS		data reduction
SCALA		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2XCS

2xcs

Resolution: 3.4→162.15 Å / Cor.coef. F_o:F_c: 0.911 / Cor.coef. F_o:F_c free: 0.879 / SU B: 20.499 / SU ML: 0.343 / Cross valid method: THROUGHOUT / ESU R Free: 0.119 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20834	6786	5 %	RANDOM
R_work	0.17627	-	-	-
obs	0.17787	128993	80.35 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 53.745 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	7.76 Å²	0 Å²	-1.93 Å²
2-	-	15.83 Å²	0 Å²
3-	-	-	-23.59 Å²

Refinement step

Cycle: LAST / Resolution: 3.4→162.15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	61755	4642	312	0	66709

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	69826
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.017	62645
X-RAY DIFFRACTION	r_angle_refined_deg	1.479	1.611	95659
X-RAY DIFFRACTION	r_angle_other_deg	1.237	1.642	144583
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.147	5	8294
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.382	21.451	3735
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.82	15	11236
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.574	15	652
X-RAY DIFFRACTION	r_chiral_restr	0.058	0.2	9378
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	77551
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	15141
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	5.195	5.766	32804
X-RAY DIFFRACTION	r_mcbond_other	5.195	5.766	32803
X-RAY DIFFRACTION	r_mcangle_it	8.43	8.64	41197
X-RAY DIFFRACTION	r_mcangle_other	8.43	8.64	41198
X-RAY DIFFRACTION	r_scbond_it	4.944	6.025	37022
X-RAY DIFFRACTION	r_scbond_other	4.944	6.025	37023
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	8.069	8.94	54454
X-RAY DIFFRACTION	r_long_range_B_refined	15.951		284993
X-RAY DIFFRACTION	r_long_range_B_other	15.951		284994
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	B	5576	0.08
1	2	D	5576	0.08
2	1	B	5763	0.04
2	2	K	5763	0.04
3	1	B	5567	0.08
3	2	M	5567	0.08
4	1	B	5788	0.04
4	2	S	5788	0.04
5	1	B	5585	0.08
5	2	U	5585	0.08
6	1	B	5766	0.03
6	2	b	5766	0.03
7	1	B	5408	0.08
7	2	d	5408	0.08
8	1	B	5756	0.02
8	2	k	5756	0.02
9	1	B	5559	0.08
9	2	m	5559	0.08
10	1	B	5770	0.02
10	2	s	5770	0.02
11	1	B	5555	0.08
11	2	u	5555	0.08
12	1	A	15445	0.07
12	2	C	15445	0.07
13	1	A	15829	0.05
13	2	J	15829	0.05
14	1	A	15444	0.07
14	2	L	15444	0.07
15	1	A	15744	0.06
15	2	R	15744	0.06
16	1	A	15463	0.07
16	2	T	15463	0.07
17	1	A	15783	0.05
17	2	a	15783	0.05
18	1	A	15482	0.07
18	2	c	15482	0.07
19	1	A	15805	0.05
19	2	j	15805	0.05
20	1	A	15486	0.07
20	2	l	15486	0.07
21	1	A	15818	0.05
21	2	r	15818	0.05
22	1	A	15492	0.07
22	2	t	15492	0.07
23	1	D	5499	0.08
23	2	K	5499	0.08
24	1	D	5856	0.04
24	2	M	5856	0.04
25	1	D	5457	0.08
25	2	S	5457	0.08
26	1	D	5897	0.04
26	2	U	5897	0.04
27	1	D	5436	0.08
27	2	b	5436	0.08
28	1	D	5647	0.03
28	2	d	5647	0.03
29	1	D	5461	0.08
29	2	k	5461	0.08
30	1	D	5857	0.04
30	2	m	5857	0.04
31	1	D	5469	0.08
31	2	s	5469	0.08
32	1	D	5842	0.04
32	2	u	5842	0.04
33	1	C	15405	0.06
33	2	J	15405	0.06
34	1	C	15810	0.03
34	2	L	15810	0.03
35	1	C	15402	0.06
35	2	R	15402	0.06
36	1	C	15800	0.03
36	2	T	15800	0.03
37	1	C	15453	0.06
37	2	a	15453	0.06
38	1	C	15882	0.03
38	2	c	15882	0.03
39	1	C	15422	0.06
39	2	j	15422	0.06
40	1	C	15859	0.02
40	2	l	15859	0.02
41	1	C	15458	0.06
41	2	r	15458	0.06
42	1	C	15865	0.03
42	2	t	15865	0.03
43	1	E	1323	0.07
43	2	F	1323	0.07
44	1	E	1338	0.07
44	2	N	1338	0.07
45	1	E	1330	0.07
45	2	O	1330	0.07
46	1	E	1238	0.05
46	2	V	1238	0.05
47	1	E	1326	0.1
47	2	W	1326	0.1
48	1	E	1307	0.08
48	2	e	1307	0.08
49	1	E	1243	0.06
49	2	f	1243	0.06
50	1	E	1309	0.1
50	2	n	1309	0.1
51	1	E	1222	0.07
51	2	o	1222	0.07
52	1	E	1321	0.05
52	2	v	1321	0.05
53	1	E	1314	0.08
53	2	w	1314	0.08
54	1	F	1489	0.09
54	2	N	1489	0.09
55	1	F	1525	0.07
55	2	O	1525	0.07
56	1	F	1377	0.1
56	2	V	1377	0.1
57	1	F	1478	0.09
57	2	W	1478	0.09
58	1	F	1425	0.12
58	2	e	1425	0.12
59	1	F	1239	0.07
59	2	f	1239	0.07
60	1	F	1471	0.1
60	2	n	1471	0.1
61	1	F	1321	0.07
61	2	o	1321	0.07
62	1	F	1407	0.07
62	2	v	1407	0.07
63	1	F	1497	0.08
63	2	w	1497	0.08
64	1	K	5583	0.08
64	2	M	5583	0.08
65	1	K	5721	0.05
65	2	S	5721	0.05
66	1	K	5581	0.08
66	2	U	5581	0.08
67	1	K	5699	0.04
67	2	b	5699	0.04
68	1	K	5413	0.08
68	2	d	5413	0.08
69	1	K	5749	0.05
69	2	k	5749	0.05
70	1	K	5565	0.08
70	2	m	5565	0.08
71	1	K	5750	0.04
71	2	s	5750	0.04
72	1	K	5565	0.08
72	2	u	5565	0.08
73	1	J	15616	0.06
73	2	L	15616	0.06
74	1	J	16003	0.04
74	2	R	16003	0.04
75	1	J	15599	0.07
75	2	T	15599	0.07
76	1	J	16007	0.03
76	2	a	16007	0.03
77	1	J	15649	0.07
77	2	c	15649	0.07
78	1	J	16054	0.04
78	2	j	16054	0.04
79	1	J	15668	0.06
79	2	l	15668	0.06
80	1	J	16020	0.04
80	2	r	16020	0.04
81	1	J	15647	0.06
81	2	t	15647	0.06
82	1	M	5472	0.09
82	2	S	5472	0.09
83	1	M	5913	0.04
83	2	U	5913	0.04
84	1	M	5459	0.08
84	2	b	5459	0.08
85	1	M	5663	0.04
85	2	d	5663	0.04
86	1	M	5505	0.09
86	2	k	5505	0.09
87	1	M	5878	0.03
87	2	m	5878	0.03
88	1	M	5479	0.08
88	2	s	5479	0.08
89	1	M	5882	0.04
89	2	u	5882	0.04
90	1	L	15333	0.07
90	2	R	15333	0.07
91	1	L	15748	0.04
91	2	T	15748	0.04
92	1	L	15342	0.06
92	2	a	15342	0.06
93	1	L	15777	0.04
93	2	c	15777	0.04
94	1	L	15330	0.07
94	2	j	15330	0.07
95	1	L	15770	0.04
95	2	l	15770	0.04
96	1	L	15429	0.06
96	2	r	15429	0.06
97	1	L	15804	0.04
97	2	t	15804	0.04
98	1	N	1343	0.07
98	2	O	1343	0.07
99	1	N	1236	0.07
99	2	V	1236	0.07
100	1	N	1328	0.09
100	2	W	1328	0.09
101	1	N	1317	0.09
101	2	e	1317	0.09
102	1	N	1240	0.06
102	2	f	1240	0.06
103	1	N	1339	0.1
103	2	n	1339	0.1
104	1	N	1228	0.06
104	2	o	1228	0.06
105	1	N	1323	0.06
105	2	v	1323	0.06
106	1	N	1310	0.07
106	2	w	1310	0.07
107	1	O	1378	0.1
107	2	V	1378	0.1
108	1	O	1480	0.08
108	2	W	1480	0.08
109	1	O	1434	0.11
109	2	e	1434	0.11
110	1	O	1242	0.06
110	2	f	1242	0.06
111	1	O	1487	0.09
111	2	n	1487	0.09
112	1	O	1335	0.06
112	2	o	1335	0.06
113	1	O	1407	0.07
113	2	v	1407	0.07
114	1	O	1497	0.08
114	2	w	1497	0.08
115	1	S	5587	0.08
115	2	U	5587	0.08
116	1	S	5784	0.04
116	2	b	5784	0.04
117	1	S	5424	0.08
117	2	d	5424	0.08
118	1	S	5767	0.03
118	2	k	5767	0.03
119	1	S	5577	0.08
119	2	m	5577	0.08
120	1	S	5784	0.03
120	2	s	5784	0.03
121	1	S	5571	0.08
121	2	u	5571	0.08
122	1	R	15517	0.07
122	2	T	15517	0.07
123	1	R	15895	0.04
123	2	a	15895	0.04
124	1	R	15554	0.07
124	2	c	15554	0.07
125	1	R	15912	0.05
125	2	j	15912	0.05
126	1	R	15604	0.06
126	2	l	15604	0.06
127	1	R	15911	0.05
127	2	r	15911	0.05
128	1	R	15537	0.07
128	2	t	15537	0.07
129	1	U	5472	0.08
129	2	b	5472	0.08
130	1	U	5683	0.03
130	2	d	5683	0.03
131	1	U	5492	0.08
131	2	k	5492	0.08
132	1	U	5932	0.03
132	2	m	5932	0.03
133	1	U	5497	0.08
133	2	s	5497	0.08
134	1	U	5925	0.03
134	2	u	5925	0.03
135	1	T	15347	0.06
135	2	a	15347	0.06
136	1	T	15807	0.04
136	2	c	15807	0.04
137	1	T	15363	0.07
137	2	j	15363	0.07
138	1	T	15810	0.04
138	2	l	15810	0.04
139	1	T	15397	0.07
139	2	r	15397	0.07
140	1	T	15873	0.03
140	2	t	15873	0.03
141	1	V	1375	0.1
141	2	W	1375	0.1
142	1	V	1334	0.09
142	2	e	1334	0.09
143	1	V	1225	0.06
143	2	f	1225	0.06
144	1	V	1366	0.1
144	2	n	1366	0.1
145	1	V	1304	0.08
145	2	o	1304	0.08
146	1	V	1319	0.08
146	2	v	1319	0.08
147	1	V	1368	0.1
147	2	w	1368	0.1
148	1	W	1425	0.12
148	2	e	1425	0.12
149	1	W	1225	0.06
149	2	f	1225	0.06
150	1	W	1469	0.1
150	2	n	1469	0.1
151	1	W	1322	0.06
151	2	o	1322	0.06
152	1	W	1404	0.08
152	2	v	1404	0.08
153	1	W	1486	0.11
153	2	w	1486	0.11
154	1	b	5406	0.08
154	2	d	5406	0.08
155	1	b	5714	0.03
155	2	k	5714	0.03
156	1	b	5552	0.08
156	2	m	5552	0.08
157	1	b	5730	0.02
157	2	s	5730	0.02
158	1	b	5542	0.07
158	2	u	5542	0.07
159	1	a	15546	0.06
159	2	c	15546	0.06
160	1	a	15917	0.04
160	2	j	15917	0.04
161	1	a	15559	0.06
161	2	l	15559	0.06
162	1	a	15927	0.04
162	2	r	15927	0.04
163	1	a	15536	0.06
163	2	t	15536	0.06
164	1	d	5284	0.08
164	2	k	5284	0.08
165	1	d	5640	0.03
165	2	m	5640	0.03
166	1	d	5310	0.08
166	2	s	5310	0.08
167	1	d	5650	0.03
167	2	u	5650	0.03
168	1	c	15392	0.07
168	2	j	15392	0.07
169	1	c	15827	0.03
169	2	l	15827	0.03
170	1	c	15439	0.07
170	2	r	15439	0.07
171	1	c	15852	0.03
171	2	t	15852	0.03
172	1	e	1211	0.07
172	2	f	1211	0.07
173	1	e	1414	0.12
173	2	n	1414	0.12
174	1	e	1304	0.09
174	2	o	1304	0.09
175	1	e	1368	0.1
175	2	v	1368	0.1
176	1	e	1407	0.11
176	2	w	1407	0.11
177	1	f	1214	0.08
177	2	n	1214	0.08
178	1	f	1219	0.07
178	2	o	1219	0.07
179	1	f	1225	0.05
179	2	v	1225	0.05
180	1	f	1221	0.07
180	2	w	1221	0.07
181	1	k	5538	0.08
181	2	m	5538	0.08
182	1	k	5755	0.03
182	2	s	5755	0.03
183	1	k	5512	0.08
183	2	u	5512	0.08
184	1	j	15624	0.06
184	2	l	15624	0.06
185	1	j	15967	0.05
185	2	r	15967	0.05
186	1	j	15590	0.06
186	2	t	15590	0.06
187	1	m	5424	0.08
187	2	s	5424	0.08
188	1	m	5830	0.03
188	2	u	5830	0.03
189	1	l	15376	0.07
189	2	r	15376	0.07
190	1	l	15794	0.03
190	2	t	15794	0.03
191	1	n	1321	0.08
191	2	o	1321	0.08
192	1	n	1391	0.09
192	2	v	1391	0.09
193	1	n	1442	0.1
193	2	w	1442	0.1
194	1	o	1310	0.08
194	2	v	1310	0.08
195	1	o	1313	0.08
195	2	w	1313	0.08
196	1	s	5531	0.08
196	2	u	5531	0.08
197	1	r	15696	0.07
197	2	t	15696	0.07
198	1	v	1394	0.08
198	2	w	1394	0.08

LS refinement shell

Resolution: 3.39→3.478 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.276	451	-
R_work	0.209	8831	-
obs	-	-	74.07 %

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