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- PDB-4nwr: Computationally Designed Two-Component Self-Assembling Tetrahedra... -

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Basic information

Entry
Database: PDB / ID: 4nwr
TitleComputationally Designed Two-Component Self-Assembling Tetrahedral Cage T33-28
Components
  • Macrophage migration inhibitory factor-like protein
  • integron gene cassette protein
KeywordsPROTEIN BINDING / two-component / self-assembling / tetrahedron / designed protein cage / computational design / computational biology / protein engineering / multimerization / nanomaterial / nanostructure / integrons / macrophage migration-inhibitory factors
Function / homology
Function and homology information


phenylpyruvate tautomerase / L-dopachrome isomerase / phenylpyruvate tautomerase activity / cytokine activity / extracellular space
Similarity search - Function
Macrophage migration inhibitory factor / Macrophage migration inhibitory factor (MIF) / Tautomerase/MIF superfamily
Similarity search - Domain/homology
Putative integron gene cassette protein / L-dopachrome isomerase
Similarity search - Component
Biological speciesuncultured bacterium (environmental samples)
Leishmania major (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.5 Å
AuthorsMcNamara, D.E. / King, N.P. / Bale, J.B. / Sheffler, W. / Baker, D. / Yeates, T.O.
CitationJournal: Nature / Year: 2014
Title: Accurate design of co-assembling multi-component protein nanomaterials.
Authors: King, N.P. / Bale, J.B. / Sheffler, W. / McNamara, D.E. / Gonen, S. / Gonen, T. / Yeates, T.O. / Baker, D.
History
DepositionDec 6, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 28, 2014Provider: repository / Type: Initial release
Revision 1.1Jun 4, 2014Group: Database references
Revision 1.2Jun 11, 2014Group: Database references
SupersessionDec 10, 2014ID: 1VW5, 1VW6
Revision 1.3Dec 10, 2014Group: Other
Revision 1.4Sep 20, 2023Group: 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_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: integron gene cassette protein
B: Macrophage migration inhibitory factor-like protein
D: Macrophage migration inhibitory factor-like protein
F: Macrophage migration inhibitory factor-like protein
H: Macrophage migration inhibitory factor-like protein
J: Macrophage migration inhibitory factor-like protein
L: Macrophage migration inhibitory factor-like protein
N: Macrophage migration inhibitory factor-like protein
P: Macrophage migration inhibitory factor-like protein
R: Macrophage migration inhibitory factor-like protein
T: Macrophage migration inhibitory factor-like protein
V: Macrophage migration inhibitory factor-like protein
X: Macrophage migration inhibitory factor-like protein
Z: Macrophage migration inhibitory factor-like protein
b: Macrophage migration inhibitory factor-like protein
d: Macrophage migration inhibitory factor-like protein
f: Macrophage migration inhibitory factor-like protein
h: Macrophage migration inhibitory factor-like protein
j: Macrophage migration inhibitory factor-like protein
l: Macrophage migration inhibitory factor-like protein
n: Macrophage migration inhibitory factor-like protein
p: Macrophage migration inhibitory factor-like protein
r: Macrophage migration inhibitory factor-like protein
t: Macrophage migration inhibitory factor-like protein
v: Macrophage migration inhibitory factor-like protein
x: Macrophage migration inhibitory factor-like protein
z: Macrophage migration inhibitory factor-like protein
1: Macrophage migration inhibitory factor-like protein
3: Macrophage migration inhibitory factor-like protein
5: Macrophage migration inhibitory factor-like protein
7: Macrophage migration inhibitory factor-like protein
9: Macrophage migration inhibitory factor-like protein
AB: Macrophage migration inhibitory factor-like protein
AD: Macrophage migration inhibitory factor-like protein
AF: Macrophage migration inhibitory factor-like protein
AH: Macrophage migration inhibitory factor-like protein
AJ: Macrophage migration inhibitory factor-like protein
AL: Macrophage migration inhibitory factor-like protein
AN: Macrophage migration inhibitory factor-like protein
AP: Macrophage migration inhibitory factor-like protein
AR: Macrophage migration inhibitory factor-like protein
AT: Macrophage migration inhibitory factor-like protein
AV: Macrophage migration inhibitory factor-like protein
AX: Macrophage migration inhibitory factor-like protein
AZ: Macrophage migration inhibitory factor-like protein
BB: Macrophage migration inhibitory factor-like protein
BD: Macrophage migration inhibitory factor-like protein
BF: Macrophage migration inhibitory factor-like protein
BH: Macrophage migration inhibitory factor-like protein
C: integron gene cassette protein
E: integron gene cassette protein
G: integron gene cassette protein
I: integron gene cassette protein
K: integron gene cassette protein
M: integron gene cassette protein
O: integron gene cassette protein
Q: integron gene cassette protein
S: integron gene cassette protein
U: integron gene cassette protein
W: integron gene cassette protein
Y: integron gene cassette protein
a: integron gene cassette protein
c: integron gene cassette protein
e: integron gene cassette protein
g: integron gene cassette protein
i: integron gene cassette protein
k: integron gene cassette protein
m: integron gene cassette protein
o: integron gene cassette protein
q: integron gene cassette protein
s: integron gene cassette protein
u: integron gene cassette protein
w: integron gene cassette protein
y: integron gene cassette protein
0: integron gene cassette protein
2: integron gene cassette protein
4: integron gene cassette protein
6: integron gene cassette protein
8: integron gene cassette protein
AA: integron gene cassette protein
AC: integron gene cassette protein
AE: integron gene cassette protein
AG: integron gene cassette protein
AI: integron gene cassette protein
AK: integron gene cassette protein
AM: integron gene cassette protein
AO: integron gene cassette protein
AQ: integron gene cassette protein
AS: integron gene cassette protein
AU: integron gene cassette protein
AW: integron gene cassette protein
AY: integron gene cassette protein
BA: integron gene cassette protein
BC: integron gene cassette protein
BE: integron gene cassette protein
BG: integron gene cassette protein


Theoretical massNumber of molelcules
Total (without water)1,502,71996
Polymers1,502,71996
Non-polymers00
Water0
1
A: integron gene cassette protein
B: Macrophage migration inhibitory factor-like protein
D: Macrophage migration inhibitory factor-like protein
F: Macrophage migration inhibitory factor-like protein
H: Macrophage migration inhibitory factor-like protein
J: Macrophage migration inhibitory factor-like protein
L: Macrophage migration inhibitory factor-like protein
N: Macrophage migration inhibitory factor-like protein
P: Macrophage migration inhibitory factor-like protein
R: Macrophage migration inhibitory factor-like protein
T: Macrophage migration inhibitory factor-like protein
V: Macrophage migration inhibitory factor-like protein
X: Macrophage migration inhibitory factor-like protein
C: integron gene cassette protein
E: integron gene cassette protein
G: integron gene cassette protein
I: integron gene cassette protein
K: integron gene cassette protein
M: integron gene cassette protein
O: integron gene cassette protein
Q: integron gene cassette protein
S: integron gene cassette protein
U: integron gene cassette protein
W: integron gene cassette protein


Theoretical massNumber of molelcules
Total (without water)375,68024
Polymers375,68024
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area55970 Å2
ΔGint-490 kcal/mol
Surface area116940 Å2
MethodPISA
2
Z: Macrophage migration inhibitory factor-like protein
b: Macrophage migration inhibitory factor-like protein
d: Macrophage migration inhibitory factor-like protein
f: Macrophage migration inhibitory factor-like protein
h: Macrophage migration inhibitory factor-like protein
j: Macrophage migration inhibitory factor-like protein
l: Macrophage migration inhibitory factor-like protein
n: Macrophage migration inhibitory factor-like protein
p: Macrophage migration inhibitory factor-like protein
r: Macrophage migration inhibitory factor-like protein
t: Macrophage migration inhibitory factor-like protein
v: Macrophage migration inhibitory factor-like protein
Y: integron gene cassette protein
a: integron gene cassette protein
c: integron gene cassette protein
e: integron gene cassette protein
g: integron gene cassette protein
i: integron gene cassette protein
k: integron gene cassette protein
m: integron gene cassette protein
o: integron gene cassette protein
q: integron gene cassette protein
s: integron gene cassette protein
u: integron gene cassette protein


Theoretical massNumber of molelcules
Total (without water)375,68024
Polymers375,68024
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area55980 Å2
ΔGint-488 kcal/mol
Surface area116520 Å2
MethodPISA
3
x: Macrophage migration inhibitory factor-like protein
z: Macrophage migration inhibitory factor-like protein
1: Macrophage migration inhibitory factor-like protein
3: Macrophage migration inhibitory factor-like protein
5: Macrophage migration inhibitory factor-like protein
7: Macrophage migration inhibitory factor-like protein
9: Macrophage migration inhibitory factor-like protein
AB: Macrophage migration inhibitory factor-like protein
AD: Macrophage migration inhibitory factor-like protein
AF: Macrophage migration inhibitory factor-like protein
AH: Macrophage migration inhibitory factor-like protein
AJ: Macrophage migration inhibitory factor-like protein
w: integron gene cassette protein
y: integron gene cassette protein
0: integron gene cassette protein
2: integron gene cassette protein
4: integron gene cassette protein
6: integron gene cassette protein
8: integron gene cassette protein
AA: integron gene cassette protein
AC: integron gene cassette protein
AE: integron gene cassette protein
AG: integron gene cassette protein
AI: integron gene cassette protein


Theoretical massNumber of molelcules
Total (without water)375,68024
Polymers375,68024
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area56110 Å2
ΔGint-487 kcal/mol
Surface area116490 Å2
MethodPISA
4
AL: Macrophage migration inhibitory factor-like protein
AN: Macrophage migration inhibitory factor-like protein
AP: Macrophage migration inhibitory factor-like protein
AR: Macrophage migration inhibitory factor-like protein
AT: Macrophage migration inhibitory factor-like protein
AV: Macrophage migration inhibitory factor-like protein
AX: Macrophage migration inhibitory factor-like protein
AZ: Macrophage migration inhibitory factor-like protein
BB: Macrophage migration inhibitory factor-like protein
BD: Macrophage migration inhibitory factor-like protein
BF: Macrophage migration inhibitory factor-like protein
BH: Macrophage migration inhibitory factor-like protein
AK: integron gene cassette protein
AM: integron gene cassette protein
AO: integron gene cassette protein
AQ: integron gene cassette protein
AS: integron gene cassette protein
AU: integron gene cassette protein
AW: integron gene cassette protein
AY: integron gene cassette protein
BA: integron gene cassette protein
BC: integron gene cassette protein
BE: integron gene cassette protein
BG: integron gene cassette protein


Theoretical massNumber of molelcules
Total (without water)375,68024
Polymers375,68024
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area56230 Å2
ΔGint-490 kcal/mol
Surface area116470 Å2
MethodPISA
Unit cell
Length a, b, c (Å)124.910, 189.250, 376.830
Angle α, β, γ (deg.)90.00, 90.02, 90.00
Int Tables number4
Space group name H-MP1211
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
DetailsThe biological assembly is a protein cage with tetrahedral point group symmetry that comprises twenty-four subunits, where twelve each are a total of four homotrimers.

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Components

#1: Protein ...
integron gene cassette protein


Mass: 17788.957 Da / Num. of mol.: 48
Mutation: K49I, D53A, Q56I, S57F, I58L, F64D, L109E, E112L, K113A, A116V
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) uncultured bacterium (environmental samples)
Gene: ORF1 / Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B0BGB0
#2: Protein ...
Macrophage migration inhibitory factor-like protein


Mass: 13517.698 Da / Num. of mol.: 48 / Mutation: E18L, N19L, Q22I, V23I, A26I, D30V, K87A, E88V
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Leishmania major (eukaryote) / Strain: FRIEDLIN / Gene: LMJF_33_1740, MIF1 / Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q4Q413

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.96 Å3/Da / Density % sol: 58.5 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.6
Details: 100 mM sodium citrate tribasic dihydrate pH 5.6, 200 mM ammonium acetate, 24% (v/v) (+/-)-2-methyl-2,4-pentanediol, vapor diffusion, hanging drop, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9793 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 11, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 3.5→94.207 Å / Num. all: 220615 / Num. obs: 217956 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 3.71 % / Biso Wilson estimate: 90.552 Å2 / Rmerge(I) obs: 0.142 / Net I/σ(I): 9.02
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsDiffraction-ID% possible all
3.5-3.593.930.6192.31199.6
3.59-3.693.860.5182.77199.6
3.69-3.83.80.453.21199.2
3.8-3.913.540.3753.76198.8
3.91-4.043.70.3144.59198.4
4.04-4.183.90.2456.01199.4
4.18-4.343.840.2017.3199.4
4.34-4.523.770.1698.37199.3
4.52-4.723.720.1499.26199.2
4.72-4.953.620.1359.9199
4.95-5.223.410.1379.24197.4
5.22-5.533.790.1379.97199.2
5.53-5.923.830.12710.66199.4
5.92-6.393.780.12210.9199.5
6.39-73.640.10911.74199
7-7.833.280.0715.8196.4
7.83-9.043.550.0424.96198.5
9.04-11.073.470.03130.13197.3
11.07-15.653.280.02929.53194
15.65-94.2073.650.02732.2195.6

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation7.8 Å94.63 Å
Translation7.8 Å94.63 Å

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
PHASER2.5.2phasing
PHENIX1.8.4_1496refinement
PDB_EXTRACT3.11data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: Model of 24-mer based on 3FUY and 3FWU

3fuy

3fwu


Resolution: 3.5→94.207 Å / SU ML: 0.55 / σ(F): 1.35 / Phase error: 31.62 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2983 21784 10 %
Rwork0.2616 --
obs0.2653 217862 98.76 %
all-220615 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 89.5853431813 Å2
Refinement stepCycle: LAST / Resolution: 3.5→94.207 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms88858 0 0 0 88858
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00290704
X-RAY DIFFRACTIONf_angle_d0.489124361
X-RAY DIFFRACTIONf_dihedral_angle_d10.45929072
X-RAY DIFFRACTIONf_chiral_restr0.01915010
X-RAY DIFFRACTIONf_plane_restr0.00316369
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5-3.53980.36547320.32026573X-RAY DIFFRACTION100
3.5398-3.58140.37227300.31296570X-RAY DIFFRACTION100
3.5814-3.62510.35637260.30026535X-RAY DIFFRACTION99
3.6251-3.6710.35237320.29866585X-RAY DIFFRACTION100
3.671-3.71930.34167270.29016547X-RAY DIFFRACTION99
3.7193-3.77020.34957310.28946580X-RAY DIFFRACTION99
3.7702-3.82410.3437220.29096500X-RAY DIFFRACTION99
3.8241-3.88120.33337220.27666492X-RAY DIFFRACTION99
3.8812-3.94180.32647150.28026437X-RAY DIFFRACTION97
3.9418-4.00650.33277250.28256530X-RAY DIFFRACTION99
4.0065-4.07550.30727290.26676553X-RAY DIFFRACTION100
4.0755-4.14970.30677310.25776586X-RAY DIFFRACTION99
4.1497-4.22950.30247240.25496515X-RAY DIFFRACTION99
4.2295-4.31580.29417320.24916587X-RAY DIFFRACTION99
4.3158-4.40960.28297280.23846563X-RAY DIFFRACTION99
4.4096-4.51220.25617280.23616545X-RAY DIFFRACTION99
4.5122-4.62510.28317370.24436634X-RAY DIFFRACTION99
4.6251-4.75010.27837170.24866453X-RAY DIFFRACTION99
4.7501-4.88990.28127260.25196546X-RAY DIFFRACTION99
4.8899-5.04770.30167310.25846577X-RAY DIFFRACTION99
5.0477-5.22810.3047100.26486392X-RAY DIFFRACTION97
5.2281-5.43740.30327300.26946563X-RAY DIFFRACTION99
5.4374-5.68480.30727310.27536579X-RAY DIFFRACTION99
5.6848-5.98450.3187290.27986565X-RAY DIFFRACTION99
5.9845-6.35940.30057320.28826590X-RAY DIFFRACTION99
6.3594-6.85020.33047320.29666592X-RAY DIFFRACTION99
6.8502-7.53940.32397270.29076544X-RAY DIFFRACTION98
7.5394-8.62970.25157140.22556417X-RAY DIFFRACTION97
8.6297-10.86990.20237230.19086514X-RAY DIFFRACTION97
10.8699-94.24160.30357110.26446414X-RAY DIFFRACTION94
Refinement TLS params.

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

IDL11 (°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)
12.64910.74151.07918.0123-2.01445.2077-0.21750.11680.0260.31570.3433-0.4401-0.7151-0.4113-0.12230.46580.0033-0.0540.62940.20570.509413.607215.354131.0469
22.09020.9391-0.5224-0.43020.67945.19020.09960.50730.46-0.22940.0022-0.03760.1619-0.0649-0.19430.9834-0.0293-0.14880.52970.18080.596333.749131.392727.6824
31.30431.3672-0.66132.0426-0.65725.632-0.2399-0.3633-0.0821.0465-0.0044-0.2672-0.9168-0.48430.22340.85550.2194-0.20930.71520.120.762710.23951.607661.0299
44.0212.31441.97683.73621.45624.14530.38080.05260.132-0.541-0.1856-0.1633-0.1625-0.0428-0.25430.68720.23090.12610.48120.00630.477928.0013-0.175880.4827
51.7997-0.3322-1.27754.92432.40416.1384-0.1510.2409-1.18830.10020.21850.05240.62380.0578-0.09650.4438-0.0263-0.11810.5417-0.02460.968314.776-17.376534.3277
67.27450.2242-0.72254.0545-2.84034.71630.33590.59030.2817-0.17440.21960.189-0.58730.7858-0.5780.7137-0.27120.03260.698-0.14510.621336.7401-29.775127.0638
75.9296-0.77-2.4472.43920.11252.46290.118-0.14220.18950.003-0.27270.2605-0.04790.27120.17350.3262-0.017-0.00380.3735-0.00811.088188.1252-26.814274.1887
80.2824-0.4090.62423.1135-0.67637.32090.11630.3521-0.6851-0.06370.1172-0.6238-0.1041-0.0561-0.29980.324-0.03650.05090.5678-0.12741.052198.3258-7.999459.081
94.58881.6859-0.13922.3562-0.03713.5875-0.42750.7733-0.5928-0.24790.19740.13030.1723-0.33430.19140.3823-0.0662-0.00350.5158-0.23891.219464.2472-45.470360.9832
104.6796-2.5013-1.16170.5298-1.00912.9058-0.18980.23810.0716-0.35460.5381-0.63790.03420.3236-0.33220.6569-0.17310.03930.602-0.36580.969949.7389-40.143939.6554
113.1039-1.0235-1.33311.53071.81835.92720.3826-0.1316-0.60680.0092-0.15580.21280.0128-0.1442-0.21060.4420.00510.03190.28860.0770.879258.3571-28.033988.4959
127.1291-0.014-0.1122.7857-0.13472.2209-0.0947-0.2964-0.2506-0.1410.3046-0.4593-0.0768-0.0444-0.21310.79970.027-0.00550.339-0.00220.453245.6196-5.320590.206
132.65581.35580.81521.18520.00842.1208-0.21030.3944-0.2861-0.21140.114-0.12260.2118-0.38830.15450.9545-0.34660.20441.2604-0.17740.576795.3734-0.072717.8431
143.9082-4.8799-0.52678.7503-1.21144.7769-0.36080.1124-0.29-0.4079-0.07240.0767-0.44890.1520.4130.4923-0.2249-0.06440.57390.05090.7462100.34065.074543.1004
15-0.32480.6918-1.1621.37941.07521.9253-0.26710.0109-0.0401-0.35430.5691-0.11030.4694-0.2907-0.20711.3242-0.84520.30482.1138-0.37160.947170.3055-17.41825.1374
163.85421.22441.93420.71530.65683.1554-0.43270.9023-0.2167-0.20490.36740.0627-0.21090.75660.17780.6767-0.25850.20581.1731-0.45261.055856.6098-32.534421.5355
175.5601-1.47943.61335.8862-0.8612.9249-0.55290.43050.3352-0.970.03760.54550.1227-0.94730.63811.0911-0.48860.05951.7214-0.25360.750770.050915.70783.515
181.4177-0.1462-1.52355.6831.51752.5411-0.26670.44920.2693-0.1063-0.15110.0823-0.53280.50750.43520.7877-0.2958-0.25881.1550.06770.606450.305128.2615.1774
196.1876-0.29212.62320.26712.33894.3166-0.3259-0.06320.12350.3257-0.0421-0.30770.38850.40540.27871.08570.0797-0.03650.39520.10350.815187.036835.43368.5596
206.9462.8901-3.26314.6697-0.20374.8352-0.21820.30290.3370.04230.35470.1636-0.1123-0.0331-0.13520.6153-0.0134-0.08880.34420.08570.639597.387212.532662.3149
213.2063-0.8087-2.6965-0.879-0.93261.72520.0535-0.58350.01880.4959-0.0305-0.15910.3224-0.14120.01241.5160.0034-0.20910.3883-0.13561.089258.233834.321484.6835
223.86171.35681.63053.2315-1.17132.5454-0.3870.23640.77850.50990.14790.3703-0.751-0.02290.31141.01530.22790.03040.45260.05290.577741.18114.575686.468
232.68382.396-2.65323.9354-3.88335.5773-0.21320.33740.4422-0.33050.42320.0525-0.1464-0.4379-0.26040.9687-0.1144-0.24090.40190.0320.768360.096449.074755.2851
246.7827-0.4456-2.18293.78392.37712.6019-0.29810.31750.30790.06430.09670.3463-0.15030.43690.24820.6521-0.1411-0.09910.60840.18810.479751.829840.62131.8486
250.23092.0442-0.18736.5412-3.36.0891-0.3385-0.1324-0.1082-0.34660.40780.49610.528-0.49210.00580.38710.03980.01290.60650.170.764713.5169-100.6741157.3335
263.9806-1.7249-1.15590.43581.92955.51050.0799-0.4892-0.28460.0004-0.2339-0.30460.05270.21320.11030.9260.01260.08180.54960.24350.660833.6786-116.7169160.7753
271.4622-1.54552.88031.0715-1.14837.19230.1640.0763-0.1545-0.3459-0.08990.18860.6978-0.3016-0.17290.649-0.1963-0.00280.57510.19560.730110.2425-86.9669127.3728
283.8446-2.8321-0.32466.40831.63863.97360.3186-0.15770.14180.4859-0.5328-0.32610.0323-0.14940.16560.7026-0.225-0.16490.46090.05510.569527.9202-85.0489108.0223
290.2920.2536-0.19674.65452.17396.3039-0.1514-0.1230.69760.07980.19910.3067-0.42320.10710.01520.3770.0805-0.01540.5319-0.02240.931814.753-67.9929154.0793
309.1241-1.20750.6343.9107-4.0657.28540.4825-0.725-0.48790.12050.374-0.26390.56650.9126-0.85780.65680.1892-0.11790.726-0.21360.765436.7273-55.5717161.3258
315.80050.54790.6392.98150.16821.90680.31680.215-0.3810.0765-0.1803-0.29790.29860.354-0.1730.37530.0714-0.17810.380.00261.040388.1066-58.5484114.2449
321.6850.11321.07322.6877-0.27467.16630.1269-0.24220.06370.06920.1301-0.69950.2884-0.0337-0.23440.36640.0921-0.12620.533-0.07461.001898.3436-77.3955129.3186
333.1624-2.4507-0.52892.47581.14083.1793-0.1819-0.76310.8840.11580.08730.198-0.1357-0.03480.12320.3714-0.0083-0.090.5829-0.2661.241964.228-39.8783127.5429
341.90352.67710.35643.10220.68684.5714-0.1124-0.24780.30560.38760.3398-0.18980.03250.2826-0.2480.42320.1526-0.08930.6303-0.28340.897949.7386-45.2464148.8357
353.3056-0.06681.1566-0.00061.34975.96660.2355-0.10840.078-0.0172-0.0403-0.01890.3451-0.2137-0.2120.4425-0.0772-0.08340.26010.07230.789758.3749-57.2574100.0006
362.9886-1.2115-0.47043.89410.47190.3-0.397-0.12430.29470.59980.3087-0.62330.3303-0.120.06920.7039-0.067-0.15940.4442-0.0260.439345.4383-79.812498.2477
374.0249-2.241-1.95742.7386-0.56963.7726-0.4347-0.53850.53540.48160.4542-0.497-0.3487-0.8270.02620.85460.3449-0.19511.3449-0.17470.53795.3746-85.2576170.5635
382.08390.4062-1.45735.8439-1.94592.9813-0.4117-0.45140.20860.07610.0515-0.15520.29380.1050.29070.5620.1694-0.15870.58440.04460.5872100.2254-90.4788145.432
391.7243-1.5373-1.40592.38942.07271.496-0.0918-0.89140.59170.60710.0838-0.0253-0.6497-0.26490.02291.23660.8058-0.47262.0325-0.40990.844870.2728-67.9536183.3313
404.0630.4411-1.76970.8125-0.3268.2961-0.4341-1.30020.76390.27460.2945-0.33690.19090.67650.19430.61250.2647-0.18191.0431-0.33660.937756.5522-52.9083166.9867
412.14542.1622-1.41264.7154-0.60752.0132-0.2564-0.1298-0.42961.00620.1564-0.3473-0.1405-0.6740.1561.060.5205-0.2531.8598-0.220.848869.9911-101.0365184.9088
422.6226-0.3219-0.05725.48552.73863.773-0.2867-0.48950.1030.1298-0.42960.38940.51070.44580.76170.74510.25430.10020.97140.1220.580750.2483-113.5404173.2151
437.58520.7595-1.16970.62842.0614.4289-0.17820.0533-0.4297-0.3752-0.0428-0.3359-0.70290.45080.09220.9908-0.03010.08870.38190.06550.764286.9767-120.7401119.8759
440.67111.139-0.60935.0607-0.31462.5746-0.5822-0.20220.08320.0180.33380.14590.14070.10060.2460.56310.1083-0.08020.4513-0.04360.671797.4072-97.8488126.2449
454.2550.48961.5283-0.77460.23872.40680.19730.4525-0.22660.0907-0.2828-0.3071-0.1567-0.11280.05961.23390.0946-0.14080.4229-0.08730.960358.1959-119.5865103.7037
463.3598-0.7544-1.40442.11951.12553.5543-0.1202-0.1683-0.3071-0.31680.33460.27520.9507-0.0485-0.1750.9785-0.1684-0.15340.44950.05340.474441.1459-99.8658101.8946
472.4954-1.95472.00183.9071-5.42547.4771-0.0473-0.167-0.27870.17730.2979-0.00840.1584-0.3779-0.32060.84850.11070.16140.3570.04490.875460.0667-134.4153133.2253
483.4595-0.6777-1.11161.06990.86241.2919-0.3592-0.703-0.65260.3470.28040.15640.39830.33670.06420.6860.20750.02890.72850.30520.830451.7451-125.9752156.636
490.4384-1.40311.62824.441-2.10166.2709-0.1851-0.63010.4519-0.6861-0.10590.5390.0062-0.95850.1830.68160.35120.05651.5344-0.07561.0326-51.33179.7169129.0154
502.20220.6884-0.18450.53031.92341.64650.17680.13280.3167-0.6493-0.45540.6953-0.6115-0.61380.25640.96120.4192-0.17940.85950.02580.8727-33.64212.2666110.0275
511.0111-0.246-0.69251.77521.4132.63660.326-0.51891.0304-0.2287-0.36870.2239-0.4993-0.78960.07930.67720.2780.13641.6565-0.20481.5147-45.385527.1379156.4508
522.96-0.11762.1026.4793-4.97315.5620.82520.3674-0.1343-0.1110.04450.3033-0.3662-0.0699-1.04550.83360.13280.23730.756-0.15431.0277-22.972438.4388164.4867
531.66441.61921.06383.9697-0.29351.79770.1661-0.1603-0.27690.2678-0.9090.56040.2707-0.83820.79610.6198-0.05940.21291.712-0.12371.2728-48.7056-5.6113158.2172
541.8366-1.07510.65551.31551.19875.48770.1547-1.0623-0.45550.4253-0.34390.26590.1267-0.91380.11650.9207-0.4140.15831.17940.05420.725-29.6117-22.664160.5023
555.4293-2.8629-2.30483.4616-0.95582.58850.1473-0.37660.5930.4866-0.0947-0.4558-0.07630.443-0.08550.6849-0.133-0.10141.0502-0.11690.489633.33114.5755172.2255
562.8609-0.7122-1.87685.1613-1.64995.9107-0.0256-0.5640.06090.0929-0.0184-0.6463-0.53520.5694-0.02090.366-0.0153-0.0220.5947-0.11830.67337.97730.8445146.7529
574.54781.6535-1.07195.00021.28581.4730.1051-0.5970.07670.9898-0.0674-0.03930.40120.4438-0.01180.8751-0.1269-0.16160.9811-0.08570.48587.0784-10.58185.6235
584.7143-2.82870.52814.08110.56254.4316-0.2861-0.93460.53390.76770.29790.34010.7317-0.30120.03120.8554-0.18550.07750.8037-0.1310.6347-13.198-21.2484172.879
592.39590.5095-0.64775.80391.29890.66340.0228-0.85490.74950.4038-0.14480.3939-0.41990.41040.12320.8355-0.0725-0.10291.1379-0.28310.68339.189122.4508185.8988
605.02030.7139-0.66893.0885-2.34422.26120.2703-0.68640.3404-0.40220.1132-0.0718-0.50820.24-0.33410.9542-0.02830.00980.8581-0.5181.1281-3.097239.6644170.454
615.13753.3275-1.88913.62131.05943.70820.0907-0.3313-0.8495-0.2612-0.1091-1.0716-0.21550.2861-0.07240.3403-0.00910.00930.4313-0.14741.136423.5178-26.8727119.1396
623.3991-0.80452.11024.57660.1096.5461-0.2159-0.2203-0.0683-0.14090.4739-0.2252-0.53530.4166-0.30040.3145-0.04650.06960.4638-0.20531.011134.7158-4.985127.0095
632.416-1.29691.59593.7075-3.98645.27120.0952-0.35510.02540.3574-0.05330.23110.1406-0.617-0.18110.5311-0.0679-0.00430.4037-0.15790.7054-4.463-39.6422131.157
645.2682-1.88220.43711.0710.557.65180.3456-0.859-0.22780.7335-0.39360.53680.5721-0.16320.06030.7083-0.23580.06750.6480.02340.5461-12.1108-32.5892155.3441
656.82910.65911.60743.2145-1.36753.7901-0.17590.52170.3663-0.34720.0042-0.1304-0.4849-0.07270.15470.6551-0.0493-0.06110.2988-0.07580.5519-5.0126-22.8053102.7531
662.5449-0.1581-2.02273.86560.02993.9603-0.15370.06260.0497-0.66540.35070.5202-0.5264-0.241-0.11380.8310.0322-0.20510.79270.19040.5176-20.8637-2.3619102.5341
675.56761.48210.86342.6905-0.3769-0.81270.30840.0616-0.324-0.9495-0.0534-0.15150.31480.0859-0.29471.6826-0.2650.34980.5979-0.02741.026927.401835.4435117.6227
681.1443-1.18050.74221.04570.99062.5256-0.7535-0.6676-0.56720.16441.0506-0.8895-3.9812-1.8452-0.01140.554-1.00530.2596-0.1149-0.59381.435536.801715.0709131.5529
692.4509-4.7825-0.44395.43141.89353.86580.0296-0.47610.4611-0.51730.17740.49870.37250.2598-0.2921.4163-0.30010.20510.7451-0.28451.14295.199755.1369132.0891
704.7622.70713.84961.2685-0.85375.27560.13010.1447-0.1443-0.1830.3174-0.3646-0.63260.4658-0.41060.8495-0.03910.2540.6178-0.26891.0089-9.406149.079152.9172
712.40981.1069-1.1189-0.4632-0.11452.75780.4760.12850.463-1.25-0.33670.0762-0.72270.0015-0.09042.0054-0.23230.050.71830.09590.8825-2.410339.4623104.0616
725.57591.1117-0.49763.5-0.01710.3782-0.23240.27550.19830.11190.311-0.2577-0.5301-0.4722-0.09861.42460.122-0.07740.60920.11060.5301-15.862417.6723100.7485
734.41561.3603-1.30684.3083-2.64534.7645-0.04660.21670.1934-0.68530.00810.4325-0.3781-0.44820.03140.56740.1398-0.15230.3631-0.13940.6061-4.4448-45.718657.2276
742.9842-0.9122-2.1344.00881.60034.30460.29080.8176-0.1064-0.5414-0.21390.5365-0.45270.1151-0.12330.96080.2706-0.17590.7704-0.06580.506-12.1481-52.767533.0744
757.7385-1.83943.62571.96830.31394.54020.26330.46170.58190.2139-0.2655-0.91120.22220.2319-0.05210.46560.0332-0.01690.4023-0.09631.06623.4988-58.505969.2971
761.87851.41830.21482.3945-0.55557.24060.0853-0.03330.6823-0.21480.4590.35240.84060.4785-0.53120.41170.0834-0.12120.3915-0.17021.15134.7245-80.348261.4687
775.5597-1.6213-1.9434.6379-1.20095.1252-0.2755-0.51130.34980.90130.1552-0.58310.2622-0.10370.19760.6227-0.0088-0.06360.3663-0.08350.7061-4.9912-62.459885.6796
783.29950.41670.3744.6942-1.34691.6113-0.342-0.10610.06920.80020.150.17860.4982-0.29490.24580.76140.07770.16090.6749-0.04730.4862-20.955-82.916785.8521
797.12694.00420.59923.8291.39823.94680.25061.1675-1.0164-0.08540.06540.1485-0.07230.0936-0.34651.5570.3544-0.44760.8051-0.20290.93695.1541-140.446956.2235
805.9836-4.1946-2.70571.479-0.27434.23230.0816-0.043-0.22680.01750.3879-0.46260.6720.1812-0.46570.9190.0486-0.25070.6979-0.3260.9393-9.2972-134.411935.5176
812.5867-1.23640.0632-0.15710.99212.33710.3197-0.3106-0.76871.13320.02910.11910.798-0.0382-0.37582.13110.3132-0.00530.73420.04040.7897-2.3509-124.778384.4378
824.82640.0304-0.26242.92880.5359-0.00830.0721-0.082-0.21040.61080.35360.20410.7695-0.591-0.50011.407-0.14660.10760.68740.19340.5939-15.779-102.866487.6989
834.60990.2999-0.95372.9845-0.6921-0.5905-0.1162-0.0045-0.01031.1173-0.0864-0.432-0.1272-0.00780.22741.94150.3847-0.56530.595-0.02990.977227.4535-120.747170.7569
841.09540.71990.28991.7235-0.08362.79380.5320.2279-0.16710.06920.3024-0.36261.2280.4471-0.77760.9680.3657-0.31790.598-0.23481.155936.8614-100.392456.8731
851.2547-2.4413-1.28671.44341.09751.97310.02031.0062-0.52030.1085-0.43030.27470.5368-1.17570.54380.7443-0.2694-0.10381.5719-0.30951.2103-45.4197-112.552631.9072
861.1283-0.4402-0.61835.652-1.84952.52540.80850.077-0.58090.1187-0.15490.6540.6528-0.3119-0.67450.931-0.25-0.3230.8921-0.09930.9285-22.9324-123.787223.8548
873.63070.3061-1.05094.4109-0.48514.1511-0.32160.14190.02970.6251-0.55120.77620.2924-1.08990.76760.8259-0.43640.0241.6123-0.09440.919-51.2423-95.098759.2584
881.353-0.16112.31981.69511.73422.08310.0308-0.096-0.26730.519-0.55411.02240.9004-0.66570.41441.0228-0.28380.23690.7475-0.08040.9333-33.6209-97.462178.4624
891.6597-2.7695-1.64133.1074-0.36251.992-0.06610.97720.2864-0.4172-0.56620.4451-0.4829-0.77130.66870.6796-0.0124-0.23081.80430.13661.0944-48.6488-79.840330.1409
902.13251.01190.19011.12971.84345.72390.49770.7089-0.0853-0.369-0.20390.09210.3401-1.0153-0.20180.96760.3016-0.22531.0689-0.00570.6946-29.5555-62.677228.05
910.97240.63820.54028.19182.28062.1693-0.28220.6883-0.561-0.4977-0.15340.97910.50630.46680.38210.96360.05740.08821.1797-0.40210.8629.2136-107.79162.473
924.9805-1.2610.70342.4649-2.25421.6491-0.45670.5737-0.10250.16030.116-0.14950.14150.08270.31070.97990.0722-0.16640.7886-0.41440.9356-3.0642-125.04217.9799
934.03762.13951.80641.945-1.62011.7237-0.23570.4941-0.0933-0.58960.2423-0.15970.22930.40540.02540.81110.08960.10931.1648-0.07610.445933.3772-89.902316.1312
941.8075-0.4620.8013.99931.02196.41430.36190.3839-0.21110.07760.0304-0.75910.53890.7651-0.36870.36490.1104-0.01850.5836-0.0940.857438.046-86.199641.6484
951.7138-1.8853-0.58675.6240.47670.45670.31720.673-0.0835-0.5416-0.51620.5179-0.06490.21410.23140.83160.175-0.04361.1402-0.15840.47237.1088-74.73572.8121
961.18721.2579-2.62033.31951.00183.9395-0.1250.6484-0.091-0.66390.30780.14-0.7803-0.9144-0.20340.98120.2401-0.22070.9504-0.07270.5554-13.0263-63.972415.4847
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 158 )
2X-RAY DIFFRACTION2chain 'B' and (resid 1 through 113 )
3X-RAY DIFFRACTION3chain 'C' and (resid 3 through 158 )
4X-RAY DIFFRACTION4chain 'D' and (resid 1 through 113 )
5X-RAY DIFFRACTION5chain 'E' and (resid 3 through 158 )
6X-RAY DIFFRACTION6chain 'F' and (resid 1 through 113 )
7X-RAY DIFFRACTION7chain 'G' and (resid 3 through 158 )
8X-RAY DIFFRACTION8chain 'H' and (resid 1 through 113 )
9X-RAY DIFFRACTION9chain 'I' and (resid 3 through 158 )
10X-RAY DIFFRACTION10chain 'J' and (resid 1 through 113 )
11X-RAY DIFFRACTION11chain 'K' and (resid 3 through 158 )
12X-RAY DIFFRACTION12chain 'L' and (resid 1 through 113 )
13X-RAY DIFFRACTION13chain 'M' and (resid 3 through 158 )
14X-RAY DIFFRACTION14chain 'N' and (resid 1 through 113 )
15X-RAY DIFFRACTION15chain 'O' and (resid 3 through 158 )
16X-RAY DIFFRACTION16chain 'P' and (resid 1 through 113 )
17X-RAY DIFFRACTION17chain 'Q' and (resid 3 through 158 )
18X-RAY DIFFRACTION18chain 'R' and (resid 1 through 113 )
19X-RAY DIFFRACTION19chain 'S' and (resid 3 through 158 )
20X-RAY DIFFRACTION20chain 'T' and (resid 1 through 113 )
21X-RAY DIFFRACTION21chain 'U' and (resid 3 through 158 )
22X-RAY DIFFRACTION22chain 'V' and (resid 1 through 113 )
23X-RAY DIFFRACTION23chain 'W' and (resid 3 through 158 )
24X-RAY DIFFRACTION24chain 'X' and (resid 1 through 113 )
25X-RAY DIFFRACTION25chain 'Y' and (resid 3 through 158 )
26X-RAY DIFFRACTION26chain 'Z' and (resid 1 through 113 )
27X-RAY DIFFRACTION27chain 'a' and (resid 3 through 158 )
28X-RAY DIFFRACTION28chain 'b' and (resid 1 through 113 )
29X-RAY DIFFRACTION29chain 'c' and (resid 3 through 158 )
30X-RAY DIFFRACTION30chain 'd' and (resid 1 through 113 )
31X-RAY DIFFRACTION31chain 'e' and (resid 3 through 158 )
32X-RAY DIFFRACTION32chain 'f' and (resid 1 through 113 )
33X-RAY DIFFRACTION33chain 'g' and (resid 3 through 158 )
34X-RAY DIFFRACTION34chain 'h' and (resid 1 through 113 )
35X-RAY DIFFRACTION35chain 'i' and (resid 3 through 158 )
36X-RAY DIFFRACTION36chain 'j' and (resid 1 through 113 )
37X-RAY DIFFRACTION37chain 'k' and (resid 3 through 158 )
38X-RAY DIFFRACTION38chain 'l' and (resid 1 through 113 )
39X-RAY DIFFRACTION39chain 'm' and (resid 3 through 158 )
40X-RAY DIFFRACTION40chain 'n' and (resid 1 through 113 )
41X-RAY DIFFRACTION41chain 'o' and (resid 3 through 158 )
42X-RAY DIFFRACTION42chain 'p' and (resid 1 through 113 )
43X-RAY DIFFRACTION43chain 'q' and (resid 3 through 158 )
44X-RAY DIFFRACTION44chain 'r' and (resid 1 through 113 )
45X-RAY DIFFRACTION45chain 's' and (resid 3 through 158 )
46X-RAY DIFFRACTION46chain 't' and (resid 1 through 113 )
47X-RAY DIFFRACTION47chain 'u' and (resid 3 through 158 )
48X-RAY DIFFRACTION48chain 'v' and (resid 1 through 113 )
49X-RAY DIFFRACTION49chain 'w' and (resid 3 through 158 )
50X-RAY DIFFRACTION50chain 'x' and (resid 1 through 113 )
51X-RAY DIFFRACTION51chain 'y' and (resid 3 through 158 )
52X-RAY DIFFRACTION52chain 'z' and (resid 1 through 113 )
53X-RAY DIFFRACTION53chain '0' and (resid 3 through 158 )
54X-RAY DIFFRACTION54chain '1' and (resid 1 through 113 )
55X-RAY DIFFRACTION55chain '2' and (resid 3 through 158 )
56X-RAY DIFFRACTION56chain '3' and (resid 1 through 113 )
57X-RAY DIFFRACTION57chain '4' and (resid 3 through 158 )
58X-RAY DIFFRACTION58chain '5' and (resid 1 through 113 )
59X-RAY DIFFRACTION59chain '6' and (resid 3 through 158 )
60X-RAY DIFFRACTION60chain '7' and (resid 1 through 113 )
61X-RAY DIFFRACTION61chain '8' and (resid 3 through 158 )
62X-RAY DIFFRACTION62chain '9' and (resid 1 through 113 )
63X-RAY DIFFRACTION63chain 'AA' and (resid 3 through 158 )
64X-RAY DIFFRACTION64chain 'AB' and (resid 1 through 113 )
65X-RAY DIFFRACTION65chain 'AC' and (resid 3 through 158 )
66X-RAY DIFFRACTION66chain 'AD' and (resid 1 through 113 )
67X-RAY DIFFRACTION67chain 'AE' and (resid 3 through 158 )
68X-RAY DIFFRACTION68chain 'AF' and (resid 1 through 113 )
69X-RAY DIFFRACTION69chain 'AG' and (resid 3 through 158 )
70X-RAY DIFFRACTION70chain 'AH' and (resid 1 through 113 )
71X-RAY DIFFRACTION71chain 'AI' and (resid 3 through 158 )
72X-RAY DIFFRACTION72chain 'AJ' and (resid 1 through 113 )
73X-RAY DIFFRACTION73chain 'AK' and (resid 3 through 158 )
74X-RAY DIFFRACTION74chain 'AL' and (resid 1 through 113 )
75X-RAY DIFFRACTION75chain 'AM' and (resid 3 through 158 )
76X-RAY DIFFRACTION76chain 'AN' and (resid 1 through 113 )
77X-RAY DIFFRACTION77chain 'AO' and (resid 3 through 158 )
78X-RAY DIFFRACTION78chain 'AP' and (resid 1 through 113 )
79X-RAY DIFFRACTION79chain 'AQ' and (resid 3 through 158 )
80X-RAY DIFFRACTION80chain 'AR' and (resid 1 through 113 )
81X-RAY DIFFRACTION81chain 'AS' and (resid 3 through 158 )
82X-RAY DIFFRACTION82chain 'AT' and (resid 1 through 113 )
83X-RAY DIFFRACTION83chain 'AU' and (resid 3 through 158 )
84X-RAY DIFFRACTION84chain 'AV' and (resid 1 through 113 )
85X-RAY DIFFRACTION85chain 'AW' and (resid 3 through 158 )
86X-RAY DIFFRACTION86chain 'AX' and (resid 1 through 113 )
87X-RAY DIFFRACTION87chain 'AY' and (resid 3 through 158 )
88X-RAY DIFFRACTION88chain 'AZ' and (resid 1 through 113 )
89X-RAY DIFFRACTION89chain 'BA' and (resid 3 through 158 )
90X-RAY DIFFRACTION90chain 'BB' and (resid 1 through 113 )
91X-RAY DIFFRACTION91chain 'BC' and (resid 3 through 158 )
92X-RAY DIFFRACTION92chain 'BD' and (resid 1 through 113 )
93X-RAY DIFFRACTION93chain 'BE' and (resid 3 through 158 )
94X-RAY DIFFRACTION94chain 'BF' and (resid 1 through 113 )
95X-RAY DIFFRACTION95chain 'BG' and (resid 3 through 158 )
96X-RAY DIFFRACTION96chain 'BH' and (resid 1 through 113 )

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