PDB-6sli: Structure of the RagAB peptide transporter

ID or keywords:

Entry

Database: PDB / ID: 6sli

Title

Structure of the RagAB peptide transporter

Components

ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY
ASTTGGNSQRGGG
Lipoprotein RagB
RagA protein

Keywords

MEMBRANE PROTEIN /

outer membrane protein /

Bacteroidetes / TonB dependent transporter

Function / homology

Function and homology information

cell outer membrane /

membrane
Similarity search - Function

Biological species

Porphyromonas gingivalis (bacteria)

Porphyromonas gingivalis W83 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.38 Å

Authors

Madej, M. / Ranson, N.A. / White, J.B.R.

Citation

Journal: Nat Microbiol / Year: 2020
Title: Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Authors: Mariusz Madej / Joshua B R White / Zuzanna Nowakowska / Shaun Rawson / Carsten Scavenius / Jan J Enghild / Grzegorz P Bereta / Karunakar Pothula / Ulrich Kleinekathoefer / Arnaud Baslé / ...
Abstract: Porphyromonas gingivalis, an asaccharolytic member of the Bacteroidetes, is a keystone pathogen in human periodontitis that may also contribute to the development of other chronic inflammatory ...

History

Deposition	Aug 19, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 20, 2020	Provider: repository / Type: Initial release
Revision 1.1	Aug 5, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6sli.cif.gz	2.6 MB	Display	PDBx/mmCIF format
PDB format	pdb6sli.ent.gz	1.8 MB	Display	PDB format
PDBx/mmJSON format	6sli.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sl/6sli ftp://data.pdbj.org/pub/pdb/validation_reports/sl/6sli	HTTPS FTP

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Related structure data

Related structure data	10241C 10243C 10245C 6sljC 6slnC 6sm3C 6smlC 6smqC 5cx8S 5fq8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6sln-d 6slj-d 6sm3-1 6050 6zaz-1 10245 6049 6z9a-1 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#261 - Sep 2021 DNA-Sequencing Nanopores similarity (1) #22 - Oct 2001 Photosystem I similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #29 - May 2002 Penicillin-binding Proteins similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

Deposited unit

A: Lipoprotein RagB

B: RagA protein

P: ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY

C: Lipoprotein RagB

D: RagA protein

E: ASTTGGNSQRGGG

F: Lipoprotein RagB

G: RagA protein

H: ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY

I: Lipoprotein RagB

J: RagA protein

K: ASTTGGNSQRGGG

hetero molecules

668 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Lipoprotein RagB

B: RagA protein

P: ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY

hetero molecules

A: Lipoprotein RagB

B: RagA protein

P: ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY

hetero molecules

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

2

C: Lipoprotein RagB

D: RagA protein

E: ASTTGGNSQRGGG

C: Lipoprotein RagB

D: RagA protein

E: ASTTGGNSQRGGG

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

3

F: Lipoprotein RagB

G: RagA protein

H: ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY

I: Lipoprotein RagB

J: RagA protein

K: ASTTGGNSQRGGG

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

Unit cell

Length a, b, c (Å)	190.560, 376.870, 369.240
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
1	2
2	2
3	2
4	2
1	3
2	3
3	3
4	3

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	CYS	CYS	ILE	ILE	chain 'A'	A	A	20 - 501	1 - 482
2	2	1	CYS	CYS	ILE	ILE	chain 'C'	C	D	20 - 501	1 - 482
3	3	1	CYS	CYS	ILE	ILE	chain 'F'	F	G	20 - 501	1 - 482
4	4	1	CYS	CYS	ILE	ILE	chain 'I'	I	J	20 - 501	1 - 482
1	5	2	LEU	LEU	ASP	ASP	chain 'B'	B	B	115 - 837	95 - 817
1	6	2	LYS	LYS	PHE	PHE	chain 'B'	B	B	842 - 1017	822 - 997
2	7	2	LEU	LEU	ASP	ASP	chain 'D'	D	E	115 - 837	95 - 817
2	8	2	LYS	LYS	PHE	PHE	chain 'D'	D	E	842 - 1017	822 - 997
3	9	2	LEU	LEU	ASP	ASP	chain 'G'	G	H	115 - 837	95 - 817
3	10	2	LYS	LYS	PHE	PHE	chain 'G'	G	H	842 - 1017	822 - 997
4	11	2	LEU	LEU	ASP	ASP	chain 'J'	J	K	115 - 837	95 - 817
4	12	2	LYS	LYS	PHE	PHE	chain 'J'	J	K	842 - 1017	822 - 997
1	13	3	ALA	ALA	ARG	ARG	(chain 'E' and (resid 1 through 11 or resid 13))	E	F	1 - 10	1 - 10
2	14	3	ALA	ALA	ARG	ARG	(chain 'H' and (resid 1 through 11 or resid 13))	H	I	1 - 10	1 - 10
3	15	3	ALA	ALA	ARG	ARG	(chain 'K' and (resid 1 through 11 or resid 13))	K	L	1 - 10	1 - 10
4	16	3	ALA	ALA	ARG	ARG	(chain 'P' and (resid 1 through 11 or resid 13))	P	C	1 - 10	1 - 10

NCS ensembles :

ID
1
2
3

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Protein , 2 types, 8 molecules ACFIBDGJ

#1: Protein	Lipoprotein RagB Mass: 55259.734 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Porphyromonas gingivalis (strain ATCC BAA-308 / W83) (bacteria) Strain: ATCC BAA-308 / W83 / Gene: ragB, PG_0186 / Production host: Porphyromonas gingivalis (bacteria) / References: UniProt: F5H948
#2: Protein	RagA protein / Mass: 110162.195 Da / Num. of mol.: 4 / Source method: isolated from a natural source Source: (natural) Porphyromonas gingivalis (strain ATCC BAA-308 / W83) (bacteria) Strain: ATCC BAA-308 / W83 / References: UniProt: Q7MXJ7

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Protein/peptide , 2 types, 4 molecules PHEK

#3: Protein/peptide	ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY Mass: 1180.167 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Porphyromonas gingivalis W83 (bacteria) / Strain: KRAB
#4: Protein/peptide	ASTTGGNSQRGGG Mass: 1150.141 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Porphyromonas gingivalis W83 (bacteria) / Strain: KRAB

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Non-polymers , 2 types, 3 molecules

#5: Chemical	ChemComp-5PL / (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE Mass: 1233.719 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆₇H₁₂₉N₂O₁₅P
#6: Chemical	ChemComp-C8E / (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE Mass: 306.438 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₆H₃₄O₅ / Comment: C8E, detergent*YM

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 5.33 Å³/Da / Density % sol: 76.92 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 7.5 / Details: 18% PEG200 0.1 M KCl 0.1 M K-phosphate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.928 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: May 8, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.928 Å / Relative weight: 1
Reflection	Resolution: 3.38→83.92 Å / Num. obs: 184493 / % possible obs: 99.9 % / Redundancy: 7.6 % / B_iso Wilson estimate: 83.77 Å² / CC_1/2: 0.992 / R_pim(I) all: 0.084 / R_rim(I) all: 0.234 / Net I/σ(I): 8.5
Reflection shell	Resolution: 3.38→3.44 Å / Redundancy: 8.1 % / Num. unique obs: 9162 / CC_1/2: 0.735 / R_pim(I) all: 0.449 / R_rim(I) all: 1.276 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.15.2_3472	refinement
PHENIX	1.15.2_3472	refinement
xia2		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5CX8, 5FQ8

5cx8

5fq8

Resolution: 3.38→83.92 Å / SU ML: 0.4621 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.1351
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2511	9218	5.01 %
R_work	0.2045	174914	-
obs	0.2068	184132	99.74 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 101.34 Å²

Refinement step

Cycle: LAST / Resolution: 3.38→83.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	43884	0	46	0	43930

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0118	44919
X-RAY DIFFRACTION	f_angle_d	1.4546	60809
X-RAY DIFFRACTION	f_chiral_restr	0.0731	6447
X-RAY DIFFRACTION	f_plane_restr	0.0096	7978
X-RAY DIFFRACTION	f_dihedral_angle_d	5.3979	26617

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.38-3.42	0.4056	306	0.3502	5787	X-RAY DIFFRACTION	99.93
3.42-3.46	0.3796	317	0.332	5850	X-RAY DIFFRACTION	99.92
3.46-3.5	0.3755	332	0.3271	5693	X-RAY DIFFRACTION	99.9
3.5-3.55	0.312	294	0.308	5818	X-RAY DIFFRACTION	99.87
3.55-3.59	0.3278	319	0.2877	5786	X-RAY DIFFRACTION	99.92
3.59-3.64	0.3398	294	0.2761	5829	X-RAY DIFFRACTION	99.97
3.64-3.69	0.3005	311	0.2638	5789	X-RAY DIFFRACTION	99.9
3.69-3.75	0.2892	292	0.244	5772	X-RAY DIFFRACTION	99.98
3.75-3.81	0.3094	348	0.2506	5781	X-RAY DIFFRACTION	99.85
3.81-3.87	0.2971	304	0.2456	5774	X-RAY DIFFRACTION	99.72
3.87-3.94	0.293	304	0.2436	5810	X-RAY DIFFRACTION	99.67
3.94-4.01	0.2798	317	0.2356	5789	X-RAY DIFFRACTION	99.75
4.01-4.08	0.2773	314	0.2299	5791	X-RAY DIFFRACTION	99.85
4.08-4.17	0.2426	307	0.2165	5801	X-RAY DIFFRACTION	99.82
4.17-4.26	0.2518	312	0.2048	5805	X-RAY DIFFRACTION	99.87
4.26-4.36	0.2576	314	0.2006	5788	X-RAY DIFFRACTION	99.97
4.36-4.47	0.2604	306	0.1967	5859	X-RAY DIFFRACTION	99.95
4.47-4.59	0.2008	331	0.1816	5811	X-RAY DIFFRACTION	99.92
4.59-4.72	0.2389	312	0.1759	5800	X-RAY DIFFRACTION	99.84
4.72-4.87	0.2129	311	0.1743	5827	X-RAY DIFFRACTION	99.9
4.87-5.05	0.2317	273	0.1696	5884	X-RAY DIFFRACTION	99.98
5.05-5.25	0.2103	277	0.1681	5893	X-RAY DIFFRACTION	99.94
5.25-5.49	0.2129	299	0.1813	5834	X-RAY DIFFRACTION	99.98
5.49-5.78	0.2162	331	0.1693	5863	X-RAY DIFFRACTION	99.92
5.78-6.14	0.2378	284	0.1741	5900	X-RAY DIFFRACTION	99.97
6.14-6.62	0.234	317	0.1853	5870	X-RAY DIFFRACTION	99.97
6.62-7.28	0.2251	304	0.1707	5908	X-RAY DIFFRACTION	99.98
7.28-8.33	0.2	271	0.1604	5950	X-RAY DIFFRACTION	99.94
8.33-10.5	0.1828	312	0.1402	5977	X-RAY DIFFRACTION	99.89
10.5-83.92	0.2388	305	0.2039	5875	X-RAY DIFFRACTION	95.43

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.672336771692	-0.0227021654662	0.23416119301	0.99078177904	0.0264544069429	0.758059458319	-0.0486593949075	-0.028371270615	-0.0816679675791	-0.0950611987991	0.096955212155	0.390076383777	-0.0811802461347	-0.0774983918483	-0.0591341452806	0.628978573559	0.0533858746951	0.0285389085628	0.368653071555	0.112928401347	0.543643499341	163.203637676	126.029875284	86.6625411984
2	0.534804841155	-0.197074299407	0.204760953431	0.693025736244	-0.10084802035	0.367779936222	0.0685966404563	0.0391670653368	-0.499388816969	-0.24003624696	0.118240876333	0.360462795245	0.125927431112	-0.059585456978	-0.127183861724	0.687312990044	-0.0730613401796	-0.142601173554	0.487189056533	0.00723304684932	1.03157916834	167.421375971	82.8639593508	78.595279771
3	0.823283327341	1.37443443913	0.489402621145	2.30566108988	0.802723380658	0.300196288937	0.212056518258	-0.238449665103	-0.282417103883	0.325398862153	-0.333236907703	-0.420233603168	-0.166100250608	0.460837250586	0.324678109069	0.914998264918	-0.060260974174	-0.160267582568	0.868878133265	0.119507232364	0.937386662952	162.323209577	101.503321399	74.851419792
4	1.3599396978	-0.0853285138687	-0.198060696028	0.792131978565	0.0217354255341	0.586573491409	-0.173317973276	0.154622092546	0.398085868352	0.0494332221408	0.174080087883	-0.208410840062	-0.0259355842991	0.10192441516	-0.0267970489369	0.551135251817	-0.0488507328197	-0.122192905181	0.376892191979	-0.054405461143	0.732046046362	121.757647083	-10.4045866108	83.563328167
5	0.706074499049	-0.0493533325377	0.0162295288197	0.543275172993	0.0655975286577	0.229366292472	-0.263404821822	0.489258975957	1.20807503774	-0.132185131963	0.216697285874	-0.112435069443	-0.115067797857	0.186902203449	0.00144119380844	0.826635199912	-0.286834087357	-0.365342469857	0.498005073849	0.374617639849	2.30997043482	116.682375052	32.6739315879	75.9532303612
6	2.55093400871	0.581196563189	-0.217042274873	1.67495814636	-1.19471803271	1.27542487902	0.0267937359019	-0.233897666797	0.32759032413	0.11974935848	-0.152931832079	0.233499447463	0.12347642512	-0.195738296343	0.166779724654	0.913834700162	-0.144693751224	-0.0407233922801	0.928582337427	0.192886356855	1.1650842543	121.28472278	13.7683812581	71.5928479892
7	1.61702296625	0.551568809096	-0.225062348388	0.915852986123	-0.476929388722	1.17491955554	-0.138301151485	-0.172942432208	0.23254893204	-0.256016044397	-0.129799677387	-0.135304210852	0.187812522889	0.250423397005	0.220165280444	0.61066932487	0.133087336008	0.107477484263	0.560904940495	0.203465818409	0.44622411932	142.720564089	138.290899148	131.325815662
8	0.826181218244	0.304299488657	-0.279765173184	0.835115585665	-0.444645625962	0.952567428146	0.0685735183281	-1.1418425584	-0.120441798924	0.0768568827503	-0.302529935483	-0.265115727456	-0.0823684178797	0.461104420868	0.131891249326	0.56329677308	0.0756900740621	-0.0183240810018	1.68885681726	0.344118614662	0.541345189569	138.022279846	122.875797391	172.38502428
9	0.29411296145	-0.145381441702	0.859293657445	0.0992062467175	-0.446873844568	2.51315377971	-0.0497586936524	-0.117298330558	-0.360586167413	-0.478774836938	0.0541005061566	0.642751155826	0.146366251219	0.0182156117739	-0.115492904497	0.770242558977	-0.0242603630868	-0.118150231063	1.15287846216	-0.00764729400418	1.12586737817	142.748751819	135.683625967	158.410370266
10	1.1300950277	0.503551987608	-0.282479429253	0.721290765937	-0.56221884645	0.621854539902	-0.33988200757	0.355562277627	0.466479051852	-0.654509831228	0.589473134353	0.665808984496	0.283681294576	-0.649054699307	-0.154699618877	1.12707996789	-0.222673582273	-0.365420901836	1.1449140381	0.450473122529	0.874825087404	89.0670297191	124.932834926	123.417993071
11	0.923226777892	0.473641649325	-0.119848907009	0.709637041661	-0.179019834921	0.627472241217	-0.150296789574	-0.476656782069	-0.419120638357	-0.365641708433	0.0564048427598	0.0986775054984	0.414555550168	-0.286388302619	0.027083405983	0.841102261519	-0.0357928568782	0.0848207222605	1.07450083272	0.358725220857	0.728371661353	93.8891917844	96.1788587071	156.613680727
12	-0.000397920029194	0.00503594010318	0.00121055559566	0.02006392555	0.0143653582631	0.00833548903676	0.108391222184	-0.159732522067	0.18303412975	-0.230444230099	-0.0889818544249	-0.16721953336	-0.285304371512	0.179318653362	-0.138626906037	1.23759990155	0.00398872666183	-0.120772344918	1.18607555303	0.0937163908328	0.922801506245	89.3122738197	102.281357617	138.214774315

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain 'A' and resid 20 through 501)
2	X-RAY DIFFRACTION	2	(chain 'B' and resid 115 through 1017)
3	X-RAY DIFFRACTION	3	(chain 'P' and resid 1 through 13)
4	X-RAY DIFFRACTION	4	(chain 'C' and resid 20 through 501)
5	X-RAY DIFFRACTION	5	(chain 'D' and resid 115 through 1017)
6	X-RAY DIFFRACTION	6	(chain 'E' and resid 1 through 13)
7	X-RAY DIFFRACTION	7	(chain 'F' and resid 20 through 501)
8	X-RAY DIFFRACTION	8	(chain 'G' and resid 115 through 1017)
9	X-RAY DIFFRACTION	9	(chain 'H' and resid 1 through 13)
10	X-RAY DIFFRACTION	10	(chain 'I' and resid 20 through 501)
11	X-RAY DIFFRACTION	11	(chain 'J' and resid 115 through 1017)
12	X-RAY DIFFRACTION	12	(chain 'K' and resid 1 through 13)

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