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- PDB-4cqm: Crystal structure of heterotetrameric human ketoacyl reductase co... -

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Basic information

Entry
Database: PDB / ID: 4cqm
TitleCrystal structure of heterotetrameric human ketoacyl reductase complexed with NAD and NADP
Components
  • (ESTRADIOL 17-BETA-DEHYDROGENASE ...) x 2
  • CARBONYL REDUCTASE FAMILY MEMBER 4
KeywordsOXIDOREDUCTASE / KAR / KETOACYL REDUCTASE / 3-KETOACYL-ACP REDUCTASE / KE6 / HSD8 / 17-BETA HYDROXYSTEROID DEHYDROGENASE / HSD17B8 / 3R-HYDROXYACYL-COA DEHYDROGENASE / CBR4 / CARBOBYL REDUCTASE TYPE4 / NAD / NADH / NADP / NADPH / HETERO TETRAMER
Function / homology
Function and homology information


NADPH dehydrogenase (quinone) / : / (3R)-3-hydroxyacyl-CoA dehydrogenase (NAD+) activity / estrogen biosynthetic process / NADPH dehydrogenase (quinone) activity / fatty-acyl-CoA biosynthetic process / 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) / NADH binding / testosterone dehydrogenase (NAD+) activity / Fatty acyl-CoA biosynthesis ...NADPH dehydrogenase (quinone) / : / (3R)-3-hydroxyacyl-CoA dehydrogenase (NAD+) activity / estrogen biosynthetic process / NADPH dehydrogenase (quinone) activity / fatty-acyl-CoA biosynthetic process / 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) / NADH binding / testosterone dehydrogenase (NAD+) activity / Fatty acyl-CoA biosynthesis / 17beta-estradiol 17-dehydrogenase / estradiol 17-beta-dehydrogenase [NAD(P)+] activity / NAD(P)H dehydrogenase (quinone) activity / oxidoreductase complex / 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity / 3-oxoacyl-[acyl-carrier-protein] reductase / mitochondrial envelope / daunorubicin metabolic process / doxorubicin metabolic process / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / protein heterotetramerization / androgen metabolic process / NADPH binding / quinone binding / fatty acid biosynthetic process / protein homotetramerization / mitochondrial matrix / mitochondrion / plasma membrane
Similarity search - Function
PKS_KR / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 3-oxoacyl-[acyl-carrier-protein] reductase / (3R)-3-hydroxyacyl-CoA dehydrogenase
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 2.339 Å
AuthorsVenkatesan, R. / SahTeli, S.K. / Awoniyi, L.O. / Jiang, G. / Prus, P. / Kastoniotis, A.J. / Hiltunen, J.K. / Wierenga, R.K. / Chen, Z.
CitationJournal: Nat.Commun. / Year: 2014
Title: Insights Into Mitochondrial Fatty Acid Synthesis from the Structure of Heterotetrameric 3-Ketoacyl-Acp Reductase/3R-Hydroxyacyl-Coa Dehydrogenase.
Authors: Venkatesan, R. / Sah-Teli, S.K. / Awoniyi, L.O. / Jiang, G. / Prus, P. / Kastaniotis, A.J. / Hiltunen, J.K. / Wierenga, R.K. / Chen, Z.
History
DepositionFeb 19, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 10, 2014Provider: repository / Type: Initial release
Revision 1.1Sep 17, 2014Group: Database references
Revision 1.2Nov 13, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_entry_details.has_protein_modification / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ESTRADIOL 17-BETA-DEHYDROGENASE 8
B: CARBONYL REDUCTASE FAMILY MEMBER 4
C: CARBONYL REDUCTASE FAMILY MEMBER 4
D: ESTRADIOL 17-BETA-DEHYDROGENASE 8
E: ESTRADIOL 17-BETA-DEHYDROGENASE 8
F: CARBONYL REDUCTASE FAMILY MEMBER 4
G: CARBONYL REDUCTASE FAMILY MEMBER 4
H: ESTRADIOL 17-BETA-DEHYDROGENASE 8
I: ESTRADIOL 17-BETA-DEHYDROGENASE 8
J: CARBONYL REDUCTASE FAMILY MEMBER 4
K: CARBONYL REDUCTASE FAMILY MEMBER 4
L: ESTRADIOL 17-BETA-DEHYDROGENASE 8
M: ESTRADIOL 17-BETA-DEHYDROGENASE 8
N: CARBONYL REDUCTASE FAMILY MEMBER 4
O: CARBONYL REDUCTASE FAMILY MEMBER 4
P: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)439,36547
Polymers426,42816
Non-polymers12,93731
Water14,520806
1
I: ESTRADIOL 17-BETA-DEHYDROGENASE 8
J: CARBONYL REDUCTASE FAMILY MEMBER 4
K: CARBONYL REDUCTASE FAMILY MEMBER 4
L: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,84812
Polymers106,5964
Non-polymers3,2528
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area18380 Å2
ΔGint-107 kcal/mol
Surface area31810 Å2
MethodPISA
2
A: ESTRADIOL 17-BETA-DEHYDROGENASE 8
B: CARBONYL REDUCTASE FAMILY MEMBER 4
C: CARBONYL REDUCTASE FAMILY MEMBER 4
D: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,76610
Polymers106,6394
Non-polymers3,1286
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17970 Å2
ΔGint-105.8 kcal/mol
Surface area31660 Å2
MethodPISA
3
M: ESTRADIOL 17-BETA-DEHYDROGENASE 8
N: CARBONYL REDUCTASE FAMILY MEMBER 4
O: CARBONYL REDUCTASE FAMILY MEMBER 4
P: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,90413
Polymers106,5964
Non-polymers3,3089
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area18860 Å2
ΔGint-111.2 kcal/mol
Surface area32250 Å2
MethodPISA
4
E: ESTRADIOL 17-BETA-DEHYDROGENASE 8
F: CARBONYL REDUCTASE FAMILY MEMBER 4
G: CARBONYL REDUCTASE FAMILY MEMBER 4
H: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)109,84512
Polymers106,5964
Non-polymers3,2498
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area18540 Å2
ΔGint-106.4 kcal/mol
Surface area31370 Å2
MethodPISA
Unit cell
Length a, b, c (Å)87.501, 238.411, 87.688
Angle α, β, γ (deg.)90.00, 94.18, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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ESTRADIOL 17-BETA-DEHYDROGENASE ... , 2 types, 8 molecules AEHILMPD

#1: Protein
ESTRADIOL 17-BETA-DEHYDROGENASE 8 / 17-BETA-HYDROXYSTEROID DEHYDROGENASE 8 / 17-BETA-HSD 8 / 3-OXOACYL-ACYL-CARRIER-PROTEIN REDUCTASE / ...17-BETA-HYDROXYSTEROID DEHYDROGENASE 8 / 17-BETA-HSD 8 / 3-OXOACYL-ACYL-CARRIER-PROTEIN REDUCTASE / PROTEIN KE6 / KE-6 / REALLY INTERESTING NEW GENE 2 PROTEIN / TESTOSTERONE 17-BETA-DEHYDROGENASE 8 / 3-KETOACYL REDUCTASE ALPHA SUBUNIT


Mass: 26999.738 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PLR631 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS RARE
References: UniProt: Q92506, 17beta-estradiol 17-dehydrogenase, 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+), 3-oxoacyl-[acyl-carrier-protein] reductase
#3: Protein ESTRADIOL 17-BETA-DEHYDROGENASE 8 / 17-BETA-HYDROXYSTEROID DEHYDROGENASE 8 / 17-BETA-HSD 8 / 3-OXOACYL-ACYL-CARRIER-PROTEIN REDUCTASE / ...17-BETA-HYDROXYSTEROID DEHYDROGENASE 8 / 17-BETA-HSD 8 / 3-OXOACYL-ACYL-CARRIER-PROTEIN REDUCTASE / PROTEIN KE6 / KE-6 / REALLY INTERESTING NEW GENE 2 PROTEIN / TESTOSTERONE 17-BETA-DEHYDROGENASE 8 / 3-KETOACYL REDUCTASE ALPHA SUBUNIT


Mass: 27041.773 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PLR631 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS RARE
References: UniProt: Q92506, 17beta-estradiol 17-dehydrogenase, Oxidoreductases; Acting on the CH-OH group of donors; With NAD+ or NADP+ as acceptor, 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) ...References: UniProt: Q92506, 17beta-estradiol 17-dehydrogenase, Oxidoreductases; Acting on the CH-OH group of donors; With NAD+ or NADP+ as acceptor, 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+), 3-oxoacyl-[acyl-carrier-protein] reductase

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Protein , 1 types, 8 molecules BCFGJKNO

#2: Protein
CARBONYL REDUCTASE FAMILY MEMBER 4 / 3-OXOACYL-ACYL-CARRIER-PROTEIN REDUCTASE / QUINONE REDUCTASE CBR4 / 3-KETOACYL REDUCTASE BETA SUBUNIT


Mass: 26298.506 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PLR631 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS RARE
References: UniProt: Q8N4T8, 3-oxoacyl-[acyl-carrier-protein] reductase

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Non-polymers , 5 types, 837 molecules

#4: Chemical
ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE


Mass: 743.405 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C21H28N7O17P3
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 806 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY
Sequence detailsN-TERMINAL HIS TAG

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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 Å3/Da / Density % sol: 40 % / Description: NONE
Crystal growpH: 5
Details: 18% PEG3350, 0.4 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE PH 5.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795
DetectorType: DECTRIS PILATUS / Detector: PIXEL / Date: Sep 20, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
Reflection twinOperator: L,-K,H / Fraction: 0.12
ReflectionResolution: 2.34→49.25 Å / Num. obs: 283379 / % possible obs: 94.9 % / Observed criterion σ(I): 0 / Redundancy: 6.6 % / Biso Wilson estimate: 48.8 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 5.5
Reflection shellResolution: 2.34→2.48 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.66 / Mean I/σ(I) obs: 1 / % possible all: 91.1

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
RefinementMethod to determine structure: OTHER
Starting model: NONE

Resolution: 2.339→49.252 Å / σ(F): 1.35 / Phase error: 30.15 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2355 7464 5 %
Rwork0.2034 --
obs0.2049 148285 98.58 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.339→49.252 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27716 0 758 806 29280
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00228934
X-RAY DIFFRACTIONf_angle_d0.64539298
X-RAY DIFFRACTIONf_dihedral_angle_d16.02510249
X-RAY DIFFRACTIONf_chiral_restr0.0234721
X-RAY DIFFRACTIONf_plane_restr0.0025022
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3389-2.37920.34863270.3175915X-RAY DIFFRACTION80
2.3792-2.42250.31533730.28567125X-RAY DIFFRACTION95
2.4225-2.46910.31694000.29077061X-RAY DIFFRACTION95
2.4691-2.51950.32443450.27737192X-RAY DIFFRACTION95
2.5195-2.57420.30013990.2727137X-RAY DIFFRACTION95
2.5742-2.63410.30653890.27367017X-RAY DIFFRACTION95
2.6341-2.70.30313510.25417118X-RAY DIFFRACTION95
2.7-2.77290.29443970.24947121X-RAY DIFFRACTION95
2.7729-2.85450.29593630.24947138X-RAY DIFFRACTION95
2.8545-2.94660.2663920.23267118X-RAY DIFFRACTION95
2.9466-3.05190.27633370.23067188X-RAY DIFFRACTION95
3.0519-3.1740.25853790.22087110X-RAY DIFFRACTION95
3.174-3.31840.26563610.21287141X-RAY DIFFRACTION95
3.3184-3.49320.2323370.19787134X-RAY DIFFRACTION95
3.4932-3.71190.20513770.1857085X-RAY DIFFRACTION94
3.7119-3.99820.22173800.17677054X-RAY DIFFRACTION94
3.9982-4.40010.18863750.16547021X-RAY DIFFRACTION93
4.4001-5.03560.18443730.15877055X-RAY DIFFRACTION94
5.0356-6.33960.23233720.19537092X-RAY DIFFRACTION94
6.3396-38.31590.17823750.16247046X-RAY DIFFRACTION93
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)
13.3369-0.7833-1.8446.3466-0.9963.6254-0.13760.5424-0.0816-0.447-0.0223-0.39010.476-0.38430.05760.433-0.0794-0.05480.3232-0.07580.29292.9187-38.78486.5208
24.9321-0.9223-2.29620.66750.16371.2106-0.19051.0506-0.2613-0.12440.00640.04460.5934-0.50140.24130.4857-0.149-0.09480.637-0.10750.3733-6.1232-44.95363.5874
32.6844-1.4901-0.92194.12681.33912.49350.07020.2163-0.3367-0.19660.0491-0.12620.1286-0.175-0.08970.2961-0.0911-0.07940.2715-0.02330.3471-8.9279-41.18820.8035
42.3023-0.98980.34245.94830.57671.3223-0.02440.09740.04110.2201-0.0408-0.1766-0.10330.06890.03980.2731-0.0616-0.0560.2387-0.04170.33494.2322-33.328823.3485
52.85111.4633-0.27495.07510.140.0421-0.14660.3393-0.2857-0.5117-0.1319-0.13950.12250.05790.12860.24580.0078-0.03550.4632-0.04440.511328.4241-43.779426.036
63.8359-0.2971-0.1072.4807-0.55352.4975-0.0011-0.00780.0412-0.0295-0.0505-0.8113-0.03360.36650.15510.3002-0.0228-0.06930.48130.01930.634532.6076-43.061633.9245
75.09421.6376-3.57850.8773-0.92423.4145-0.3681-0.6777-0.62720.34-0.2412-0.63780.52590.25210.64780.59840.0967-0.1490.36040.09650.666917.263-52.201651.5953
84.6872-1.3835-0.11752.2007-0.57265.7994-0.2467-0.21670.66960.4642-0.2006-0.538-0.62080.4121-0.03890.3236-0.0433-0.23890.5045-0.0440.722125.1439-33.103539.8364
94.2772.4283-1.87877.6625-4.10316.4796-0.22840.0444-0.2357-0.09210.1577-0.4070.2408-0.05940.08890.2372-0.0145-0.04460.2027-0.02060.416413.5572-43.980237.8554
102.57881.4435-0.80595.1313-1.92833.4675-0.1179-0.09980.05370.17920.0929-0.2499-0.1335-0.0127-0.070.27970.0356-0.08360.1852-0.0640.395413.6868-37.395438.587
111.58840.52440.59616.2643-0.48843.5288-0.0772-0.2549-1.18840.58930.0716-0.28290.97280.0607-0.03950.62060.0685-0.07560.4897-0.02520.75547.8793-61.46631.8039
123.34921.73320.14326.09950.53161.8704-0.05560.3661-0.25830.11810.1302-0.08940.22790.0427-0.06750.3081-0.0166-0.10090.2574-0.05050.457410.7496-45.220928.7482
133.5470.6705-0.48081.71450.22695.90120.0354-0.78120.00110.43320.0813-0.2554-0.1827-0.4474-0.17390.53280.0144-0.16320.51290.02310.37610.7474-36.555169.7203
143.10580.3924-1.57440.666-0.31414.609-0.1322-0.5552-0.38140.5014-0.093-0.43450.27930.15570.12910.64210.0822-0.26050.46710.02160.48979.0843-41.552363.9539
152.7760.0556-0.22941.483-0.30261.4717-0.0992-0.2989-0.08370.31980.1275-0.18630.05610.11110.03450.46170.0433-0.13680.40420.00140.34735.0884-40.432153.5849
162.1713-0.00790.01812.47390.05050.575-0.0756-0.27820.04040.27660.1590.0486-0.126-0.0622-0.02350.34330.0198-0.07590.42170.00330.2324-6.6622-33.66450.5176
174.9068-0.4091-2.66785.8827-0.7053.9691-0.169-0.2969-0.10420.73980.09250.32680.2878-0.1820.05550.2965-0.0380.00860.42440.08410.3262-26.6227-39.964851.8005
183.74060.3665-1.21415.08941.80125.6498-0.26620.5249-0.28970.3040.05710.72360.2908-0.99680.22650.3658-0.1050.04390.62890.03420.4485-34.8348-42.573344.6939
193.8332-0.0502-1.05024.51041.40451.1607-0.43290.7266-0.0451-0.02060.15420.72850.069-1.09190.17110.2867-0.0171-0.04640.80820.02230.5067-34.6634-39.670240.6852
202.2567-2.814-3.78993.7724.92427.0036-0.11720.22340.0098-0.2740.10690.4274-0.6389-1.48790.040.35120.1172-0.07510.8311-0.03480.4302-34.4925-30.16236.4468
211.6403-1.2758-0.60382.09410.96712.83140.02850.07-0.1319-0.1142-0.10390.18650.1215-0.5370.15980.2254-0.0602-0.06510.4356-0.00280.3892-23.1355-39.778531.8068
221.6846-0.7924-0.1772.46780.28722.5898-0.0780.07380.02610.02830.1385-0.12620.2781-0.0503-0.03480.2174-0.0354-0.05230.26960.00340.3097-14.2845-39.765835.6602
233.1995-2.97990.58272.9458-0.00961.7332-0.0203-0.04460.59540.3181-0.2605-0.7591-0.2462-0.00280.26340.2946-0.0254-0.02820.4911-0.02150.3136-15.259-30.484942.2719
244.81970.661.87377.89841.26714.87760.20950.1988-0.83840.0074-0.08910.26160.9629-0.4872-0.11750.4984-0.0967-0.0130.47530.01610.5301-15.7431-59.081742.3252
253.2740.33810.93242.00771.76712.7074-0.1617-0.37460.01320.0985-0.1460.1396-0.0966-0.36120.16210.25940.03360.00660.29060.03360.3141-13.8112-40.501148.5965
263.89772.35621.75332.94772.13582.4708-0.1510.0548-0.00190.5627-0.2707-0.2153-1.13020.49340.43320.6008-0.0736-0.33070.76060.10660.7597-2.0015-50.060144.4003
272.9095-2.8701-0.33542.84460.21840.63950.1467-0.21890.8090.4007-0.0312-0.761-0.15020.3846-0.03890.3617-0.1251-0.01190.4176-0.06880.423751.3007-11.335731.5379
287.1974-1.02031.11244.55970.07096.02590.1865-0.7546-0.12940.1829-0.1273-0.12650.2332-0.2015-0.02380.2643-0.0233-0.03960.33550.00270.271745.3418-18.380235.3127
298.5496-4.33531.70013.3731-1.24717.80040.0236-1.21590.19340.0679-0.00080.0892-0.2083-0.939-0.03350.3199-0.06070.02290.516-0.04230.250837.9406-14.025136.6719
306.79224.9891-0.63617.54541.97775.65860.22530.03950.38260.4114-0.30380.4723-0.5428-0.9578-0.07820.3276-0.0020.01380.4683-0.07620.315333.9255-5.91736.7846
312.8751-0.032-0.1552.65130.94762.9417-0.0242-0.1128-0.19190.0579-0.02810.02210.2884-0.1220.01080.2913-0.041-0.07760.29970.02590.239433.8456-19.719922.3253
323.0784-0.0287-1.57933.4540.01282.69420.214-0.02960.06620.30670.0635-0.15250.0899-0.4239-0.24770.2467-0.0104-0.0420.33830.01240.225830.5631-11.39423.6538
333.1511-0.8337-1.61981.1832-0.82352.61740.00790.18480.06530.10490.0095-0.18390.1757-0.3506-0.03670.23450.0112-0.09650.22040.0530.246540.5663-14.933217.2577
344.6382.86511.34132.87082.7844.14350.3644-0.121-0.0326-0.3469-0.54710.0249-0.226-0.52620.20270.21170.0244-0.03750.3373-0.04490.264936.4519-8.409515.5067
350.6278-0.2225-0.25770.51330.59370.69890.15320.03230.04330.1093-0.21450.10960.09790.1220.05220.1828-0.0315-0.06540.43890.00220.336543.3172-21.248520.0579
365.61712.3357-4.2498.9453-4.64674.2647-0.2297-0.0545-0.1561-0.2464-0.0564-0.13270.74040.22240.29230.3469-0.0145-0.03130.4341-0.04790.346548.4335-34.174413.9787
371.4492.5051-2.71434.6601-5.14285.70270.1863-0.08180.0428-0.259-0.6603-0.5280.3840.24870.38090.2396-0.0285-0.04030.55590.01150.272151.9562-15.734222.6007
383.12721.9272-0.89946.6075-1.51880.447-0.2077-0.02530.0125-0.31790.1855-0.2598-0.02720.18820.03310.25710.0014-0.00370.39940.00850.255949.8566-12.632113.9994
395.7854-4.09881.03525.6285-0.74292.8008-0.0221-0.09310.29810.6054-0.0051-0.3599-0.0457-0.0461-0.01490.303-0.097-0.06090.2117-0.03630.466372.1406-10.480615.0812
402.26080.8453-0.50341.82680.14582.3802-0.0090.4221-0.1188-0.1187-0.0676-0.4336-0.01430.18480.06470.262-0.02140.04410.40740.04660.427267.276-12.20750.7961
413.0483-0.08990.01072.17180.77153.83820.0512-0.08360.4327-0.2083-0.1143-0.0707-0.4977-0.03780.12150.2578-0.0392-0.02480.3738-0.03580.291855.0499-4.79279.7494
423.2152-0.0583-2.5111.3647-0.7763.43580.01070.6933-0.1916-0.181-0.0453-0.03920.27150.36010.05430.62340.01040.00761.6779-0.05540.304540.7401-19.4009-25.5014
431.2358-0.2526-2.31892.13441.05795.8619-0.2074-0.38940.1194-0.04920.25610.0530.2047-0.25410.05910.92910.28870.17271.5655-0.08860.179844.2522-17.7492-31.5259
440.8831-0.2601-0.25730.96980.32490.66790.13130.79480.0211-0.3678-0.1568-0.11990.0752-0.05150.03970.44570.00370.02441.15330.00750.34346.6826-15.0729-15.4561
451.28730.82860.02753.3151-0.83981.84-0.24790.37120.1879-0.6010.06860.57150.0957-0.58240.16960.3607-0.0447-0.13690.96210.0140.430812.3615-13.6424-6.2106
460.58130.95331.94441.63973.23886.53470.1287-0.0109-0.28820.2242-0.03310.18090.5154-0.8655-0.04960.3656-0.001-0.07191.0855-0.02390.4458.6631-23.91095.019
471.21151.35771.20142.62481.69453.3693-0.00410.126-0.1271-0.1019-0.04550.0613-0.105-0.24340.060.1769-0.0256-0.0440.5468-0.06920.375821.0816-13.96269.6784
481.1174-0.4734-0.37252.8887-0.1891.2633-0.01180.3280.04730.0274-0.0441-0.03780.0371-0.10470.09170.2568-0.0343-0.05180.7029-0.03150.280827.7713-14.08832.8999
490.17-0.3969-0.57353.20531.31631.93380.0210.57980.5671-0.07330.020.087-0.2888-0.1344-0.02050.4297-0.0181-0.08010.72730.1170.571331.72566.1442-3.3517
500.63880.95230.34892.35251.84122.0924-0.16850.4960.0865-0.4335-0.11070.3913-0.2354-0.18130.00880.2927-0.0339-0.17121.05430.05860.289625.0343-11.448-9.7594
511.4287-1.3074-0.61282.6972-0.47221.2871-0.03880.5675-0.2288-0.51750.1370.28330.0683-0.207-0.12460.3137-0.0083-0.03710.8846-0.09870.331833.6211-14.6563-6.2581
528.05710.84652.14316.8353-0.74462.0043-0.0228-0.60430.55531.0395-0.21231.1076-0.0809-0.40090.2110.39060.02710.10140.4651-0.0570.491712.7338-71.08146.9689
533.9656-0.8135-1.1722.51360.07254.4296-0.18160.5325-0.1239-0.066-0.12730.3726-0.2574-0.85460.1810.26390.044-0.06190.59410.01070.40148.8498-76.1019-1.004
542.2804-0.8391-2.40161.46651.55115.0902-0.1866-0.44750.5293-0.5011-0.0320.3756-0.2463-0.41680.15990.48310.1637-0.09980.77660.01020.39799.2654-65.8965-11.1721
552.2202-0.3559-0.11542.18190.18463.25310.01880.380.2714-0.0089-0.0548-0.0031-0.1916-0.2450.06440.23850.0319-0.0290.32080.04490.237724.2442-74.9507-9.1735
562.3117-0.12610.25372.6025-0.47963.31820.05010.14480.26460.0457-0.0888-0.0535-0.2347-0.0023-0.00410.28520.0397-0.00250.24930.01440.24627.5515-74.7051-3.592
572.1728-1.22540.26444.1419-0.33232.5768-0.0961-0.1371-0.24020.55020.13020.1780.374-0.1055-0.06990.3128-0.0466-0.05080.39860.02750.24327.01-87.15346.5929
581.8999-0.04880.37274.2145-0.11222.115-0.0791-0.16780.590.51780.1462-0.3015-0.34170.0711-0.02770.5373-0.0314-0.01450.1198-0.02840.315330.4961-72.47556.9791
594.22-0.0573-2.23692.2749-0.28691.22870.3356-0.42620.45340.1726-0.28060.1836-0.5416-0.1631-0.11520.5381-0.04870.02750.5105-0.06370.255630.2882-68.762630.675
605.426-0.2342-0.06992.80180.66415.80430.2219-0.8515-0.28780.5017-0.01050.03310.54270.1862-0.14540.8028-0.147-0.04080.665-0.06870.26838.9286-73.141835.9095
617.02283.8703-2.08293.2545-0.91382.71730.5204-0.43770.09290.4652-0.3448-0.1665-0.50170.1799-0.15850.4845-0.07480.00860.5576-0.09350.316546.227-66.705321.7577
624.02061.91340.03183.7543-0.03662.72830.2483-0.29390.26530.2292-0.24480.2503-0.12130.18960.00610.4243-0.0154-0.05960.3125-0.04770.25743.1747-72.440818.4234
635.5423-0.0046-0.67052.3289-0.1035.10440.28640.09670.81020.3851-0.08230.0946-0.70170.0835-0.17060.39360.05210.00660.2364-0.03020.341832.936-64.39910.4715
644.0270.9323-0.56313.46020.16012.47860.13370.1628-0.6781-0.0305-0.0051-0.1398-0.05590.3607-0.09890.30890.002-0.09930.4589-0.07150.430673.0318-79.05282.2792
658.1144-1.101-4.76831.1143-0.80936.2295-0.0308-1.0260.20540.22620.0488-0.5673-0.47640.6421-0.00210.3922-0.1051-0.190.6313-0.03050.603774.8191-74.372610.6705
663.98711.2542-0.96331.36390.01172.59650.2833-0.4674-0.35580.4943-0.2562-0.5201-0.21510.2721-0.02160.3838-0.0124-0.16890.4357-0.03150.400764.2248-74.517414.3467
673.96032.0255-0.21398.617-0.82524.94050.0386-0.06580.32480.06180.0789-0.4944-0.68980.6213-0.13840.3809-0.1085-0.0030.512-0.03640.364666.3642-63.15863.0956
681.44951.4652-0.30324.2528-1.14492.55750.14270.1037-0.1080.10110.0082-0.2150.0301-0.0861-0.1450.38680.0028-0.09680.3485-0.01240.350852.6765-72.87297.934
691.73491.8827-0.56867.8653-0.1690.75670.1144-0.2194-0.29050.4616-0.1952-0.76820.24760.18760.10290.48730.0271-0.12830.2803-0.01810.398756.0912-83.31611.2219
700.6752-0.60960.20151.33790.22671.07070.08390.1927-0.06580.2959-0.0613-0.14480.11830.3376-0.02580.3464-0.0044-0.08660.3224-0.02120.279655.0359-81.2409-4.0928
713.58573.22830.39593.68691.07710.7083-0.28750.0536-0.41720.00680.1915-0.7572-0.03040.3873-0.03050.3672-0.0190.00630.5286-0.00280.321458.8692-77.6881-24.0555
728.1441-0.1975-0.98175.74060.76461.1137-0.1080.76950.2453-0.34170.1072-0.1514-0.27870.14720.08470.3911-0.0356-0.02470.49030.01070.248853.4576-71.1369-29.8776
737.2088-0.91393.36724.43661.40643.82320.01351.1396-0.0169-0.40780.046-0.2583-0.1905-0.4587-0.07170.3937-0.02780.02750.50630.02030.270744.0018-80.1125-33.0092
742.3981-0.0312-0.13741.46721.20922.83570.04430.43440.18090.0248-0.0361-0.0486-0.2323-0.0489-0.03360.3187-0.0075-0.04940.36430.03950.244639.0019-74.8322-18.1741
752.37481.34570.13653.18031.72463.0008-0.01580.05190.38020.03670.03580.2466-0.55530.0323-0.05710.29280.0236-0.07790.4275-0.01550.308247.6397-64.7064-13.4498
762.4913-1.91580.4527.3096-1.06270.1716-0.00730.0094-0.01920.0530.1478-0.255-0.11180.0325-0.16980.3684-0.0503-0.0770.4773-0.020.206253.6123-73.9682-10.8054
773.73410.3879-0.38085.4205-0.22431.95420.0043-0.3582-0.03580.7996-0.0264-0.4315-0.0815-0.00730.05350.2579-0.0031-0.05850.3673-0.00580.269631.6233-100.435652.8167
783.484-0.39242.27345.0048-0.90367.68180.26630.4329-0.1318-0.07190.035-0.6609-0.2871.277-0.11150.22650.012-0.03570.4998-0.0420.405139.3498-95.405843.9169
796.17141.81245.22861.35181.64575.70750.19630.0962-0.14920.06410.0754-0.48240.1880.5706-0.27970.16610.0574-0.03640.6632-0.00380.397838.788-100.142441.3373
804.6238-3.99933.95995.6454-4.52843.94660.0720.2342-0.1972-0.7449-0.2473-0.330.76861.30490.26470.30440.02950.05160.6307-0.06270.364338.7689-108.218235.495
810.84890.078-0.68012.2313-0.07782.06990.00650.1366-0.0002-0.0708-0.02990.0012-0.13980.09370.08350.2110.0025-0.04930.3857-0.00150.27423.2096-99.411734.8073
821.30130.3980.34870.17640.44411.99840.04860.1923-0.03510.0937-0.21180.1372-0.0007-0.1250.10050.23260.0053-0.02350.4181-0.03070.252317.3074-106.148736.4728
830.5672-0.69450.11324.1787-0.55991.5380.0091-0.0220.0150.1623-0.00210.105-0.2605-0.0889-0.00290.25850.0119-0.03540.4095-0.01140.261217.8782-93.102747.981
844.28551.2481-1.18894.93-1.13561.75930.0761-0.183-0.13050.3406-0.2126-0.1810.09650.03360.15640.36870.0293-0.03550.40350.01590.22769.7643-105.58174.1923
853.28171.1750.81741.80480.89382.60180.27310.08330.06210.4726-0.12880.20570.26-0.67640.09290.3118-0.0045-0.00690.6960.00550.33-4.4412-105.149366.8254
861.91291.0237-0.2961.3224-0.29550.9294-0-0.19710.01860.1503-0.00990.1666-0.1264-0.21820.03090.33020.0547-0.03810.5605-0.00110.24730.5937-97.95659.1201
871.0839-1.0803-0.42442.43240.12971.6893-0.10270.0788-0.21290.08230.03320.11540.1575-0.04120.00380.2140.0267-0.04670.4269-0.02290.293311.0994-108.887653.9447
880.74470.30550.42440.24990.02070.4008-0.00250.02750.2632-0.132-0.03810.241-0.0807-0.18850.1479-0.24150.2956-0.22151.5957-0.08540.5125-26.8235-98.185739.0784
891.3569-0.15080.14750.5978-0.11220.0880.1820.59360.0231-0.2056-0.19810.3079-0.0523-0.0069-0.02810.19280.0552-0.07621.5925-0.01850.7289-30.785-100.333443.9938
904.035-1.2258-1.96572.6849-0.13611.6986-0.1204-0.8549-0.18660.0918-0.20730.46960.0786-1.1048-0.00540.1764-0.0141-0.0091.50050.0140.624-30.0092-110.462649.7116
910.99750.58930.17322.47070.51781.92970.10350.06470.04870.1506-0.22190.3934-0.032-0.67260.15680.21860.0717-0.03970.9376-0.0690.4449-13.4394-101.434647.5128
921.8110.13580.07282.695-0.61641.7244-0.07570.08360.0327-0.2710.00750.4222-0.4927-0.54090.10840.30130.1106-0.05670.77450.02120.348-8.1285-92.829735.6522
931.68751.065-1.76654.9170.23362.30550.12790.3497-0.0863-0.0054-0.03840.7666-0.3159-0.7711-0.10440.37920.0528-0.12230.71940.01750.3484-7.5214-100.685914.7776
945.6348-1.70951.04553.2576-0.26223.86380.0350.41710.0767-0.4669-0.02710.07840.4282-0.04670.02620.46890.0691-0.09270.9151-0.02820.26750.2348-103.40037.4023
950.84841.5161-1.08155.61750.35213.170.63740.4777-0.06-0.0979-0.08880.1352-0.0871-0.0697-0.49220.45410.1089-0.04840.68670.03270.25474.2042-100.41847.9086
964.3337-3.22370.89343.1072-0.62260.55940.16440.45780.4018-0.2684-0.13320.0623-0.41180.3522-0.07340.38930.0489-0.0130.93770.03990.25638.0247-90.90247.8435
972.2829-1.26290.96863.0559-1.09331.78030.12930.0601-0.06-0.3785-0.0134-0.05670.0384-0.1842-0.13160.33020.0559-0.02990.5413-0.0540.171714.2145-105.383121.6018
980.7746-0.041-0.80943.03430.04711.31910.03960.24540.007-0.0738-0.04360.1415-0.2616-0.1699-0.01920.29770.0666-0.06260.517-0.00740.23577.0964-95.585125.6121
990.80620.3752-0.3781.4985-0.55710.8328-0.120.0677-0.3382-0.21580.0630.0390.1014-0.16230.03870.1908-0.0059-0.04470.73250.0090.42662.6872-108.633523.9355
1009.5182-4.1629-5.23262.72173.74435.2873-0.07630.3366-0.42290.1714-0.26770.09830.8068-0.47320.29690.5261-0.0885-0.02490.56210.00830.4386-0.4165-121.67130.1345
1013.8229-4.5744-0.20297.43420.2752.68910.25340.1496-0.5739-0.5347-0.38671.03370.1564-0.3205-0.0790.2631-0.0153-0.10820.8492-0.00330.3673-7.1909-103.724923.2045
1021.41830.1153-1.22463.3640.86611.3340.06810.36480.01330.14890.10810.0776-0.0357-0.261-0.16340.38550.0367-0.01060.6645-0.02350.2846-4.3295-100.47931.9233
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 6 THROUGH 54 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 55 THROUGH 93 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 94 THROUGH 190 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 191 THROUGH 261 )
5X-RAY DIFFRACTION5CHAIN B AND (RESID -3 THROUGH 23 )
6X-RAY DIFFRACTION6CHAIN B AND (RESID 24 THROUGH 82 )
7X-RAY DIFFRACTION7CHAIN B AND (RESID 83 THROUGH 108 )
8X-RAY DIFFRACTION8CHAIN B AND (RESID 109 THROUGH 124 )
9X-RAY DIFFRACTION9CHAIN B AND (RESID 125 THROUGH 145 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 146 THROUGH 178 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 179 THROUGH 205 )
12X-RAY DIFFRACTION12CHAIN B AND (RESID 206 THROUGH 237 )
13X-RAY DIFFRACTION13CHAIN C AND (RESID 3 THROUGH 59 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 60 THROUGH 96 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 97 THROUGH 195 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 196 THROUGH 237 )
17X-RAY DIFFRACTION17CHAIN D AND (RESID 3 THROUGH 33 )
18X-RAY DIFFRACTION18CHAIN D AND (RESID 34 THROUGH 53 )
19X-RAY DIFFRACTION19CHAIN D AND (RESID 54 THROUGH 78 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 79 THROUGH 92 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 93 THROUGH 145 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 146 THROUGH 186 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 187 THROUGH 199 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 200 THROUGH 229 )
25X-RAY DIFFRACTION25CHAIN D AND (RESID 230 THROUGH 260 )
26X-RAY DIFFRACTION26CHAIN D AND (RESID 261 THROUGH 261 )
27X-RAY DIFFRACTION27CHAIN E AND (RESID 3 THROUGH 21 )
28X-RAY DIFFRACTION28CHAIN E AND (RESID 22 THROUGH 54 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 55 THROUGH 78 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 79 THROUGH 93 )
31X-RAY DIFFRACTION31CHAIN E AND (RESID 94 THROUGH 116 )
32X-RAY DIFFRACTION32CHAIN E AND (RESID 117 THROUGH 145 )
33X-RAY DIFFRACTION33CHAIN E AND (RESID 146 THROUGH 166 )
34X-RAY DIFFRACTION34CHAIN E AND (RESID 167 THROUGH 190 )
35X-RAY DIFFRACTION35CHAIN E AND (RESID 191 THROUGH 211 )
36X-RAY DIFFRACTION36CHAIN E AND (RESID 212 THROUGH 229 )
37X-RAY DIFFRACTION37CHAIN E AND (RESID 230 THROUGH 241 )
38X-RAY DIFFRACTION38CHAIN E AND (RESID 242 THROUGH 261 )
39X-RAY DIFFRACTION39CHAIN F AND (RESID -3 THROUGH 24 )
40X-RAY DIFFRACTION40CHAIN F AND (RESID 25 THROUGH 169 )
41X-RAY DIFFRACTION41CHAIN F AND (RESID 170 THROUGH 237 )
42X-RAY DIFFRACTION42CHAIN G AND (RESID 5 THROUGH 24 )
43X-RAY DIFFRACTION43CHAIN G AND (RESID 25 THROUGH 44 )
44X-RAY DIFFRACTION44CHAIN G AND (RESID 45 THROUGH 237 )
45X-RAY DIFFRACTION45CHAIN H AND (RESID 2 THROUGH 78 )
46X-RAY DIFFRACTION46CHAIN H AND (RESID 79 THROUGH 93 )
47X-RAY DIFFRACTION47CHAIN H AND (RESID 94 THROUGH 144 )
48X-RAY DIFFRACTION48CHAIN H AND (RESID 145 THROUGH 211 )
49X-RAY DIFFRACTION49CHAIN H AND (RESID 212 THROUGH 229 )
50X-RAY DIFFRACTION50CHAIN H AND (RESID 230 THROUGH 241 )
51X-RAY DIFFRACTION51CHAIN H AND (RESID 242 THROUGH 261 )
52X-RAY DIFFRACTION52CHAIN I AND (RESID 4 THROUGH 21 )
53X-RAY DIFFRACTION53CHAIN I AND (RESID 22 THROUGH 78 )
54X-RAY DIFFRACTION54CHAIN I AND (RESID 79 THROUGH 93 )
55X-RAY DIFFRACTION55CHAIN I AND (RESID 94 THROUGH 166 )
56X-RAY DIFFRACTION56CHAIN I AND (RESID 167 THROUGH 211 )
57X-RAY DIFFRACTION57CHAIN I AND (RESID 212 THROUGH 241 )
58X-RAY DIFFRACTION58CHAIN I AND (RESID 242 THROUGH 261 )
59X-RAY DIFFRACTION59CHAIN J AND (RESID -2 THROUGH 44 )
60X-RAY DIFFRACTION60CHAIN J AND (RESID 45 THROUGH 74 )
61X-RAY DIFFRACTION61CHAIN J AND (RESID 75 THROUGH 96 )
62X-RAY DIFFRACTION62CHAIN J AND (RESID 97 THROUGH 190 )
63X-RAY DIFFRACTION63CHAIN J AND (RESID 191 THROUGH 237 )
64X-RAY DIFFRACTION64CHAIN K AND (RESID 1 THROUGH 45 )
65X-RAY DIFFRACTION65CHAIN K AND (RESID 46 THROUGH 61 )
66X-RAY DIFFRACTION66CHAIN K AND (RESID 62 THROUGH 117 )
67X-RAY DIFFRACTION67CHAIN K AND (RESID 118 THROUGH 133 )
68X-RAY DIFFRACTION68CHAIN K AND (RESID 134 THROUGH 169 )
69X-RAY DIFFRACTION69CHAIN K AND (RESID 170 THROUGH 195 )
70X-RAY DIFFRACTION70CHAIN K AND (RESID 196 THROUGH 237 )
71X-RAY DIFFRACTION71CHAIN L AND (RESID 4 THROUGH 21 )
72X-RAY DIFFRACTION72CHAIN L AND (RESID 22 THROUGH 54 )
73X-RAY DIFFRACTION73CHAIN L AND (RESID 55 THROUGH 92 )
74X-RAY DIFFRACTION74CHAIN L AND (RESID 93 THROUGH 186 )
75X-RAY DIFFRACTION75CHAIN L AND (RESID 187 THROUGH 229 )
76X-RAY DIFFRACTION76CHAIN L AND (RESID 230 THROUGH 261 )
77X-RAY DIFFRACTION77CHAIN M AND (RESID 3 THROUGH 34 )
78X-RAY DIFFRACTION78CHAIN M AND (RESID 35 THROUGH 54 )
79X-RAY DIFFRACTION79CHAIN M AND (RESID 55 THROUGH 78 )
80X-RAY DIFFRACTION80CHAIN M AND (RESID 79 THROUGH 93 )
81X-RAY DIFFRACTION81CHAIN M AND (RESID 94 THROUGH 166 )
82X-RAY DIFFRACTION82CHAIN M AND (RESID 167 THROUGH 190 )
83X-RAY DIFFRACTION83CHAIN M AND (RESID 191 THROUGH 261 )
84X-RAY DIFFRACTION84CHAIN N AND (RESID -2 THROUGH 59 )
85X-RAY DIFFRACTION85CHAIN N AND (RESID 60 THROUGH 108 )
86X-RAY DIFFRACTION86CHAIN N AND (RESID 109 THROUGH 169 )
87X-RAY DIFFRACTION87CHAIN N AND (RESID 170 THROUGH 237 )
88X-RAY DIFFRACTION88CHAIN O AND (RESID 1 THROUGH 43 )
89X-RAY DIFFRACTION89CHAIN O AND (RESID 44 THROUGH 59 )
90X-RAY DIFFRACTION90CHAIN O AND (RESID 60 THROUGH 73 )
91X-RAY DIFFRACTION91CHAIN O AND (RESID 74 THROUGH 190 )
92X-RAY DIFFRACTION92CHAIN O AND (RESID 191 THROUGH 237 )
93X-RAY DIFFRACTION93CHAIN P AND (RESID 3 THROUGH 33 )
94X-RAY DIFFRACTION94CHAIN P AND (RESID 34 THROUGH 53 )
95X-RAY DIFFRACTION95CHAIN P AND (RESID 54 THROUGH 78 )
96X-RAY DIFFRACTION96CHAIN P AND (RESID 79 THROUGH 93 )
97X-RAY DIFFRACTION97CHAIN P AND (RESID 94 THROUGH 128 )
98X-RAY DIFFRACTION98CHAIN P AND (RESID 129 THROUGH 190 )
99X-RAY DIFFRACTION99CHAIN P AND (RESID 191 THROUGH 211 )
100X-RAY DIFFRACTION100CHAIN P AND (RESID 212 THROUGH 229 )
101X-RAY DIFFRACTION101CHAIN P AND (RESID 230 THROUGH 241 )
102X-RAY DIFFRACTION102CHAIN P AND (RESID 242 THROUGH 261 )

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