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Isoform 2 of 14 kDa fatty acid-binding protein AlphaSync

Canonical isoform description: May play a role in the transport of fatty acids. Binds various fatty acids, such as arachidonic, oleic, palmitic and linolenic acid (in vitro).

AlphaFold DB , UniProt , Accession P29498-2 (canonical: P29498), Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 98 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M66.3Low82.9Confident105 Ų10566.8 Ų66.852%0.51736%0.361SS..  0-43.40-132.275-147.600113.5S3 F4 M44 F66M1-S3 PolarHBondContact O-N 2.7Å; M1-F4 HydrophobicContact CE-CD2 4.16Å; M1-F4 HydrophobicContact CE-CE2 4.48Å; M1-F4 PolarHBondContact O-N 3Å; M1-M44 HydrophobicContact CB-SD 4.34Å; M1-M44 HydrophobicContact CG-SD 4.28Å; M1-F66 HydrophobicContact CE-CD2 4.21Å; M1-F66 HydrophobicContact CE-CE1 3.81Å; M1-F66 HydrophobicContact CE-CE2 3.36Å; M1-F66 HydrophobicContact CE-CZ 3.1Å; M1-F66 HydrophobicContact CG-CE2 4.36Å; M1-F66 HydrophobicContact SD-CE2 4.09Å; M1-F66 HydrophobicContact SD-CZ 4.37Å
2S72.2Confident82.8Confident88 Ų8869.9 Ų69.962%0.61537%0.372SS*.G310 helixtrans-51-32.4-176.249.30000114.9F4 L5S2-F4 PolarHBondContact O-N 3.13Å; S2-L5 WeakPolarHBondContact O-CB 3.4Å; S2-L5 PolarHBondContact O-N 2.78Å; S2-L5 VanDerWaalsContact O-N 3.09Å
3S78.9Confident82.8Confident87 Ų8767.9 Ų67.961%0.60837%0.367SS*.G310 helixtrans-61.7-24.3177.6-48.20000114.7M1M1-S3 PolarHBondContact O-N 2.7Å
4F80.1Confident82.7Confident122 Ų12270.6 Ų70.654%0.53538%0.375SS..G310 helixtrans-85.2-17177.3-62.4-72.1000112.7M1 S2 W8M1-F4 HydrophobicContact CE-CD2 4.16Å; M1-F4 HydrophobicContact CE-CE2 4.48Å; M1-F4 PolarHBondContact O-N 3Å; S2-F4 PolarHBondContact O-N 3.13Å; F4-W8 PolarHBondContact O-NE1 2.92Å
5L86.2Confident82.9Confident45 Ų4573.1 Ų73.124%0.23639%0.389CS..  trans-67.3142.5177.8-54.7-178.8000110.2S2 F42 M44S2-L5 WeakPolarHBondContact O-CB 3.4Å; S2-L5 PolarHBondContact O-N 2.78Å; S2-L5 VanDerWaalsContact O-N 3.09Å; L5-F42 WeakPolarHBondContact CA-O 3.16Å; L5-F42 HydrophobicContact CD2-CB 4.37Å; L5-M44 HydrophobicContact CD1-CB 4.21Å; L5-M44 HydrophobicContact CD1-CE 4.48Å; L5-M44 HydrophobicContact CD2-CB 3.74Å
6G89.4Confident82.9Confident19 Ų1970.6 Ų70.620%0.19637%0.374CS..EExtended strand (participates in β ladder)trans123.5-171.8-176.400000112.6W8 T41 F42G6-W8 VanDerWaalsContact O-CD1 3.24Å; G6-T41 WeakPolarHBondContact O-CA 3.27Å; G6-F42 PolarHBondContact N-O 3.35Å; G6-F42 VanDerWaalsContact N-O 3.08Å; G6-F42 PolarHBondContact O-N 3.13Å
7K91.4Very high83.1Confident69 Ų6969.8 Ų69.830%0.337%0.369SS..EExtended strand (participates in β ladder)trans-106.6129.5-172-169.1164.6-171.3151.30109.9T39 E54 L97 S98K7-T39 HydrophobicContact CD-CG2 3.97Å; K7-T39 HydrophobicContact CG-CG2 3.44Å; K7-T39 VanDerWaalsContact CG-CG2 3.44Å; K7-E54 WeakPolarHBondContact CE-OE2 3.29Å; K7-E54 IonicContact NZ-OE2 4Å; K7-E54 PolarHBondContact NZ-OE2 3.35Å; K7-L97 HydrophobicContact CB-CB 4.41Å; K7-L97 HydrophobicContact CG-CB 4.43Å; K7-L97 HydrophobicContact CG-CD1 4.2Å; K7-L97 PolarHBondContact O-N 3.45Å; K7-S98 PolarHBondContact N-O 3.3Å
8W89.7Confident83.2Confident51 Ų5168.1 Ų68.119%0.19337%0.367CS..EExtended strand (participates in β ladder)trans-132123.9-168.9-62.590000110.5F4 G6 T39 V40 F42 Y94 K95 R96F4-W8 PolarHBondContact O-NE1 2.92Å; G6-W8 VanDerWaalsContact O-CD1 3.24Å; W8-T39 CarbonylContact O-C 3.53Å; W8-T39 VanDerWaalsContact O-CA 3.29Å; W8-T39 WeakPolarHBondContact O-CA 3.27Å; W8-T39 WeakPolarHBondContact O-CG2 3.41Å; W8-V40 WeakPolarHBondContact CB-O 3.44Å; W8-V40 PolarHBondContact N-O 3.42Å; W8-V40 PolarHBondContact O-N 3.05Å; W8-F42 AromaticContact CD1-CD2 3.83Å; W8-Y94 HydrophobicContact CB-CD1 4.09Å; W8-Y94 HydrophobicContact CB-CG 4.33Å; W8-K95 CarbonylContact C-O 3.57Å; W8-K95 WeakPolarHBondContact CA-O 3.47Å; W8-R96 HydrophobicContact CD2-CB 4.22Å; W8-R96 HydrophobicContact CD2-CG 4.33Å; W8-R96 HydrophobicContact CE3-CB 3.76Å; W8-R96 HydrophobicContact CE3-CG 4.34Å; W8-R96 HydrophobicContact CH2-CB 3.95Å; W8-R96 HydrophobicContact CH2-CG 4.19Å; W8-R96 HydrophobicContact CZ2-CB 4.38Å; W8-R96 HydrophobicContact CZ2-CG 4.16Å; W8-R96 HydrophobicContact CZ3-CB 3.62Å; W8-R96 HydrophobicContact CZ3-CG 4.29Å
9K88.7Confident83.2Confident95 Ų9565.6 Ų65.641%0.41336%0.355SS..EExtended strand (participates in β ladder)trans-100.3131.5175.9-171.6171.2-178.5176.50110.3S11 Y94 K95 L97K9-S11 PolarHBondContact O-N 3.37Å; K9-Y94 CarbonylContact O-C 3.46Å; K9-Y94 VanDerWaalsContact O-CA 3.3Å; K9-Y94 WeakPolarHBondContact O-CA 3.45Å; K9-K95 PolarHBondContact N-O 2.7Å; K9-K95 PolarHBondContact O-N 3.22Å; K9-L97 HydrophobicContact CB-CD1 3.91Å; K9-L97 HydrophobicContact CB-CD2 4.19Å; K9-L97 HydrophobicContact CB-CG 4.01Å
10L86.6Confident83.3Confident11 Ų1164.5 Ų64.56%0.05835%0.347CS..EExtended strand (participates in β ladder)trans-57.6123.6173.4-177.369000109.1P38 R92 Y94L10-P38 HydrophobicContact CB-CG 4.35Å; L10-P38 HydrophobicContact CD2-CG 4.4Å; L10-P38 PolarHBondContact N-O 2.97Å; L10-R92 HydrophobicContact CD1-CB 3.69Å; L10-R92 HydrophobicContact CD1-CG 3.99Å; L10-Y94 HydrophobicContact CB-CD1 4.1Å; L10-Y94 HydrophobicContact CB-CE1 3.78Å; L10-Y94 HydrophobicContact CD1-CD1 4.43Å; L10-Y94 HydrophobicContact CD1-CD2 4.41Å; L10-Y94 HydrophobicContact CD1-CE1 4.01Å; L10-Y94 HydrophobicContact CD1-CE2 4Å; L10-Y94 VanDerWaalsContact N-CD1 3.33Å
11S82.8Confident83.6Confident43 Ų4364 Ų6430%0.30135%0.349SS..EExtended strand (participates in β ladder)trans-100.2-46.917560.80000111.5K9 N93K9-S11 PolarHBondContact O-N 3.37Å; S11-N93 PolarHBondContact N-O 3.46Å; S11-N93 PolarHBondContact OG-O 2.9Å
12E81.3Confident84.5Confident104 Ų10468 Ų6849%0.48636%0.363SS..EExtended strand (participates in β ladder)trans-145.5146.9-173.3-64.9173.6-143.300110.2H14 N93E12-H14 IonicContact OE2-NE2 2.95Å; E12-N93 HydrophobicContact CB-CB 4.26Å; E12-N93 PolarHBondContact N-O 3.49Å; E12-N93 PolarHBondContact O-N 2.84Å
13S82.3Confident85Confident44 Ų4468.2 Ų68.231%0.30836%0.357SS..EExtended strand (participates in β ladder)trans-139.1122.3-178-177.20000109.1F16 R92S13-F16 VanDerWaalsContact OG-CB 3.31Å; S13-F16 WeakPolarHBondContact OG-CB 3.29Å; S13-R92 PolarHBondContact OG-NE 3.2Å; S13-R92 VanDerWaalsContact OG-NE 3.1Å
14H82.1Confident85.3Confident106 Ų10667.2 Ų67.249%0.49136%0.36SS..EExtended strand (participates in β ladder)trans-108142.1176.6-60.5-79.5000110.1E12 F16 I91E12-H14 IonicContact OE2-NE2 2.95Å; H14-F16 PolarHBondContact O-N 2.88Å; H14-I91 PolarHBondContact N-O 3.11Å
15N85.3Confident85.6Confident108 Ų10862 Ų6258%0.57834%0.339SS*.SBendtrans62.112.1174-15531.7000116.3D17 A18 V19N15-D17 PolarHBondContact O-N 2.81Å; N15-A18 PolarHBondContact O-N 2.84Å; N15-A18 VanDerWaalsContact OD1-CB 3.23Å; N15-A18 WeakPolarHBondContact OD1-CB 3.41Å; N15-V19 WeakPolarHBondContact O-CG2 3.29Å; N15-V19 PolarHBondContact O-N 3.24Å; N15-V19 VanDerWaalsContact O-N 3.12Å
16F83.7Confident85.7Confident33 Ų3362.9 Ų62.915%0.14535%0.349CS..Hα-helixtrans-62.8-45.8-175.7176.8-98.5000113S13 H14 A18 V19 M20 N34 R92S13-F16 VanDerWaalsContact OG-CB 3.31Å; S13-F16 WeakPolarHBondContact OG-CB 3.29Å; H14-F16 PolarHBondContact O-N 2.88Å; F16-A18 VanDerWaalsContact C-N 3.34Å; F16-A18 PolarHBondContact O-N 2.97Å; F16-V19 PolarHBondContact O-N 2.82Å; F16-M20 HydrophobicContact CD1-CG 4.01Å; F16-M20 HydrophobicContact CD2-CE 4.12Å; F16-M20 HydrophobicContact CD2-CG 3.99Å; F16-M20 HydrophobicContact CE1-CG 3.67Å; F16-M20 HydrophobicContact CE2-CE 3.69Å; F16-M20 HydrophobicContact CE2-CG 3.63Å; F16-M20 HydrophobicContact CE2-SD 3.87Å; F16-M20 HydrophobicContact CG-CG 4.19Å; F16-M20 HydrophobicContact CZ-CE 4.35Å; F16-M20 HydrophobicContact CZ-CG 3.47Å; F16-M20 VanDerWaalsContact CZ-CG 3.47Å; F16-M20 HydrophobicContact CZ-SD 3.91Å; F16-M20 WeakPolarHBondContact O-CB 3.43Å; F16-M20 VanDerWaalsContact O-CG 3.26Å; F16-M20 WeakPolarHBondContact O-CG 3.48Å; F16-M20 PolarHBondContact O-N 2.87Å; F16-N34 VanDerWaalsContact CD1-OD1 3.3Å; F16-N34 WeakPolarHBondContact CD1-OD1 3.34Å; F16-R92 VanDerWaalsContact CD2-CZ 3.45Å; F16-R92 VanDerWaalsContact CE2-CZ 3.49Å; F16-R92 VanDerWaalsContact CG-NH2 3.32Å
17D85Confident85.7Confident56 Ų5670.1 Ų70.130%0.29937%0.37SS..Hα-helixtrans-59.9-44.2179.5-175.272.1000112N15 V19 M20 S21 R30N15-D17 PolarHBondContact O-N 2.81Å; D17-V19 PolarHBondContact O-N 3.4Å; D17-M20 PolarHBondContact O-N 2.98Å; D17-S21 WeakPolarHBondContact O-CB 3.48Å; D17-S21 PolarHBondContact O-N 3.23Å; D17-R30 WeakPolarHBondContact O-CD 3.37Å; D17-R30 VanDerWaalsContact OD1-CB 3.31Å; D17-R30 WeakPolarHBondContact OD1-CB 3.34Å; D17-R30 WeakPolarHBondContact OD1-CD 3.4Å; D17-R30 IonicContact OD1-CZ 3.98Å; D17-R30 IonicContact OD1-NE 3.91Å; D17-R30 PolarHBondContact OD1-NE 2.82Å; D17-R30 IonicContact OD2-NE 2.82Å
18A85.1Confident85.6Confident40 Ų4069.5 Ų69.533%0.33138%0.378SS..Hα-helixtrans-66.1-40.6-179.500000112.1N15 F16 S21 K22N15-A18 PolarHBondContact O-N 2.84Å; N15-A18 VanDerWaalsContact OD1-CB 3.23Å; N15-A18 WeakPolarHBondContact OD1-CB 3.41Å; F16-A18 VanDerWaalsContact C-N 3.34Å; F16-A18 PolarHBondContact O-N 2.97Å; A18-S21 PolarHBondContact O-N 3.23Å; A18-K22 WeakPolarHBondContact O-CG 3.42Å; A18-K22 PolarHBondContact O-N 2.88Å
19V84Confident85.3Confident21 Ų2170.3 Ų70.313%0.12739%0.388CS..Hα-helixtrans-64.9-48.1175.6174.20000110.3N15 F16 D17 S21 K22 L23 A90N15-V19 WeakPolarHBondContact O-CG2 3.29Å; N15-V19 PolarHBondContact O-N 3.24Å; N15-V19 VanDerWaalsContact O-N 3.12Å; F16-V19 PolarHBondContact O-N 2.82Å; D17-V19 PolarHBondContact O-N 3.4Å; V19-S21 VanDerWaalsContact C-N 3.27Å; V19-S21 PolarHBondContact O-N 2.77Å; V19-K22 PolarHBondContact O-N 3.09Å; V19-L23 HydrophobicContact CG1-CD1 4.12Å; V19-L23 WeakPolarHBondContact O-CG 3.45Å; V19-L23 PolarHBondContact O-N 2.86Å; V19-A90 HydrophobicContact CG2-CB 4.24Å
20M85.3Confident85.3Confident43 Ų4367.3 Ų67.321%0.21237%0.374CS..Hα-helixtrans-62.3-36.3177.4-68.1-61.2118.500112F16 D17 L23 G24 V25 R30F16-M20 HydrophobicContact CD1-CG 4.01Å; F16-M20 HydrophobicContact CD2-CE 4.12Å; F16-M20 HydrophobicContact CD2-CG 3.99Å; F16-M20 HydrophobicContact CE1-CG 3.67Å; F16-M20 HydrophobicContact CE2-CE 3.69Å; F16-M20 HydrophobicContact CE2-CG 3.63Å; F16-M20 HydrophobicContact CE2-SD 3.87Å; F16-M20 HydrophobicContact CG-CG 4.19Å; F16-M20 HydrophobicContact CZ-CE 4.35Å; F16-M20 HydrophobicContact CZ-CG 3.47Å; F16-M20 VanDerWaalsContact CZ-CG 3.47Å; F16-M20 HydrophobicContact CZ-SD 3.91Å; F16-M20 WeakPolarHBondContact O-CB 3.43Å; F16-M20 VanDerWaalsContact O-CG 3.26Å; F16-M20 WeakPolarHBondContact O-CG 3.48Å; F16-M20 PolarHBondContact O-N 2.87Å; D17-M20 PolarHBondContact O-N 2.98Å; M20-L23 HydrophobicContact CE-CD1 3.85Å; M20-L23 PolarHBondContact O-N 2.93Å; M20-L23 HydrophobicContact SD-CD1 4.42Å; M20-G24 PolarHBondContact O-N 2.97Å; M20-V25 HydrophobicContact CB-CB 4.08Å; M20-V25 HydrophobicContact CB-CG2 4.2Å; M20-V25 VanDerWaalsContact O-CB 3.27Å; M20-V25 WeakPolarHBondContact O-CB 3.3Å; M20-V25 WeakPolarHBondContact O-CG2 3.47Å; M20-V25 PolarHBondContact O-N 3.13Å; M20-V25 HydrophobicContact SD-CG2 4.04Å; M20-R30 HydrophobicContact CB-CG 3.76Å
21S88.2Confident85.3Confident53 Ų5370.6 Ų70.637%0.37139%0.39SS..Hα-helixtrans-63.6-45.9174.7-170.30000111.4D17 A18 V19 L23 G24 R30D17-S21 WeakPolarHBondContact O-CB 3.48Å; D17-S21 PolarHBondContact O-N 3.23Å; A18-S21 PolarHBondContact O-N 3.23Å; V19-S21 VanDerWaalsContact C-N 3.27Å; V19-S21 PolarHBondContact O-N 2.77Å; S21-L23 VanDerWaalsContact C-N 3.25Å; S21-L23 PolarHBondContact O-N 3.08Å; S21-G24 PolarHBondContact O-N 2.86Å; S21-R30 PolarHBondContact OG-NH1 3.05Å
22K85.6Confident85.4Confident191 Ų19172.4 Ų72.483%0.8340%0.395SS*.Hα-helixtrans-62.5-31.4174.5-75.6-176.9176.9-173.80113A18 V19 G24A18-K22 WeakPolarHBondContact O-CG 3.42Å; A18-K22 PolarHBondContact O-N 2.88Å; V19-K22 PolarHBondContact O-N 3.09Å; K22-G24 PolarHBondContact O-N 3.12Å
23L83.2Confident85.5Confident91 Ų9168.4 Ų68.448%0.47638%0.381SS..THydrogen-bonded Turntrans-77.10.3174.3-67.7175000113.6V19 M20 S21 V25V19-L23 HydrophobicContact CG1-CD1 4.12Å; V19-L23 WeakPolarHBondContact O-CG 3.45Å; V19-L23 PolarHBondContact O-N 2.86Å; M20-L23 HydrophobicContact CE-CD1 3.85Å; M20-L23 PolarHBondContact O-N 2.93Å; M20-L23 HydrophobicContact SD-CD1 4.42Å; S21-L23 VanDerWaalsContact C-N 3.25Å; S21-L23 PolarHBondContact O-N 3.08Å; L23-V25 VanDerWaalsContact C-N 3.35Å; L23-V25 HydrophobicContact CB-CG2 4.34Å
24G85.9Confident85.5Confident66 Ų6669.9 Ų69.968%0.6839%0.386SS*.THydrogen-bonded Turntrans79.812.417900000114.5M20 S21 K22 S26M20-G24 PolarHBondContact O-N 2.97Å; S21-G24 PolarHBondContact O-N 2.86Å; K22-G24 PolarHBondContact O-N 3.12Å; G24-S26 PolarHBondContact O-N 2.89Å
25V85.4Confident85.4Confident13 Ų1369.7 Ų69.78%0.07939%0.392CS..  trans-68.2131.2178.9179.70000109.6M20 L23 T29 R30M20-V25 HydrophobicContact CB-CB 4.08Å; M20-V25 HydrophobicContact CB-CG2 4.2Å; M20-V25 VanDerWaalsContact O-CB 3.27Å; M20-V25 WeakPolarHBondContact O-CB 3.3Å; M20-V25 WeakPolarHBondContact O-CG2 3.47Å; M20-V25 PolarHBondContact O-N 3.13Å; M20-V25 HydrophobicContact SD-CG2 4.04Å; L23-V25 VanDerWaalsContact C-N 3.35Å; L23-V25 HydrophobicContact CB-CG2 4.34Å; V25-T29 HydrophobicContact CG1-CG2 3.65Å; V25-R30 HydrophobicContact CB-CG 4.06Å; V25-R30 HydrophobicContact CG1-CG 3.79Å; V25-R30 PolarHBondContact O-NH1 3.05Å
26S89.5Confident85.3Confident64 Ų6465.4 Ų65.445%0.44837%0.37SS..  trans-57.5146.8-177.187.70000112.3G24 A28 T29 R30G24-S26 PolarHBondContact O-N 2.89Å; S26-A28 VanDerWaalsContact C-N 3.28Å; S26-A28 PolarHBondContact O-N 2.87Å; S26-T29 PolarHBondContact O-N 2.78Å; S26-T29 VanDerWaalsContact O-N 3.11Å; S26-T29 PolarHBondContact OG-N 2.68Å; S26-T29 PolarHBondContact OG-OG1 2.78Å; S26-R30 WeakPolarHBondContact O-CG 3.43Å; S26-R30 PolarHBondContact O-N 2.76Å
27W88.8Confident85.3Confident170 Ų17067.7 Ų67.764%0.64439%0.387SS*.Hα-helixtrans-54.4-43.1-179.1178.987.8000112.6T29 R30 Q31W27-T29 PolarHBondContact O-N 2.76Å; W27-R30 PolarHBondContact O-N 3.32Å; W27-Q31 HydrophobicContact CD2-CG 4Å; W27-Q31 HydrophobicContact CE3-CG 4.17Å; W27-Q31 HydrophobicContact CH2-CG 3.87Å; W27-Q31 HydrophobicContact CZ2-CG 3.67Å; W27-Q31 HydrophobicContact CZ3-CG 4.11Å; W27-Q31 WeakPolarHBondContact O-CG 3.43Å; W27-Q31 PolarHBondContact O-N 2.89Å
28A88.7Confident85.3Confident56 Ų5665.5 Ų65.546%0.46338%0.376SS..Hα-helixtrans-61.9-43.6178.500000112.3S26 R30 Q31 I32S26-A28 VanDerWaalsContact C-N 3.28Å; S26-A28 PolarHBondContact O-N 2.87Å; A28-R30 VanDerWaalsContact C-N 3.31Å; A28-R30 PolarHBondContact O-N 3.05Å; A28-Q31 PolarHBondContact O-N 2.48Å; A28-I32 PolarHBondContact O-N 2.89Å
29T84.7Confident85.5Confident68 Ų6864.8 Ų64.842%0.41737%0.367SS..Hα-helixtrans-63.1-37.7175.7-52.20000111.6V25 S26 W27 I32 G33V25-T29 HydrophobicContact CG1-CG2 3.65Å; S26-T29 PolarHBondContact O-N 2.78Å; S26-T29 VanDerWaalsContact O-N 3.11Å; S26-T29 PolarHBondContact OG-N 2.68Å; S26-T29 PolarHBondContact OG-OG1 2.78Å; W27-T29 PolarHBondContact O-N 2.76Å; T29-I32 PolarHBondContact O-N 2.77Å; T29-G33 PolarHBondContact O-N 2.74Å
30R87.8Confident85.8Confident32 Ų3263.9 Ų63.912%0.12136%0.362CS..Hα-helixtrans-67.8-40.3177.3-60.9-167.2-50.1-109.712.3112.6D17 M20 S21 V25 S26 W27 A28 I32 G33 N34D17-R30 WeakPolarHBondContact O-CD 3.37Å; D17-R30 VanDerWaalsContact OD1-CB 3.31Å; D17-R30 WeakPolarHBondContact OD1-CB 3.34Å; D17-R30 WeakPolarHBondContact OD1-CD 3.4Å; D17-R30 IonicContact OD1-CZ 3.98Å; D17-R30 IonicContact OD1-NE 3.91Å; D17-R30 PolarHBondContact OD1-NE 2.82Å; D17-R30 IonicContact OD2-NE 2.82Å; M20-R30 HydrophobicContact CB-CG 3.76Å; S21-R30 PolarHBondContact OG-NH1 3.05Å; V25-R30 HydrophobicContact CB-CG 4.06Å; V25-R30 HydrophobicContact CG1-CG 3.79Å; V25-R30 PolarHBondContact O-NH1 3.05Å; S26-R30 WeakPolarHBondContact O-CG 3.43Å; S26-R30 PolarHBondContact O-N 2.76Å; W27-R30 PolarHBondContact O-N 3.32Å; A28-R30 VanDerWaalsContact C-N 3.31Å; A28-R30 PolarHBondContact O-N 3.05Å; R30-I32 VanDerWaalsContact C-N 3.34Å; R30-I32 PolarHBondContact O-N 3.13Å; R30-G33 PolarHBondContact O-N 2.81Å; R30-N34 PolarHBondContact O-N 2.82Å; R30-N34 PolarHBondContact O-ND2 2.78Å; R30-N34 VanDerWaalsContact O-ND2 3.11Å
31Q86.6Confident86.1Confident81 Ų8163.1 Ų63.138%0.37936%0.36SS..Hα-helixtrans-57.8-48.3175.6-70.2-55.7-57.500110.9W27 A28 N34 T35W27-Q31 HydrophobicContact CD2-CG 4Å; W27-Q31 HydrophobicContact CE3-CG 4.17Å; W27-Q31 HydrophobicContact CH2-CG 3.87Å; W27-Q31 HydrophobicContact CZ2-CG 3.67Å; W27-Q31 HydrophobicContact CZ3-CG 4.11Å; W27-Q31 WeakPolarHBondContact O-CG 3.43Å; W27-Q31 PolarHBondContact O-N 2.89Å; A28-Q31 PolarHBondContact O-N 2.48Å; Q31-N34 PolarHBondContact O-N 2.83Å; Q31-T35 WeakPolarHBondContact O-CG2 3.4Å; Q31-T35 PolarHBondContact O-N 3.2Å
32I84.4Confident86.1Confident81 Ų8162.9 Ų62.942%0.41535%0.352SS..Hα-helixtrans-60.2-51.3174.8-61.8168.1000109.5A28 T29 R30 N34 T35 V36 F57A28-I32 PolarHBondContact O-N 2.89Å; T29-I32 PolarHBondContact O-N 2.77Å; R30-I32 VanDerWaalsContact C-N 3.34Å; R30-I32 PolarHBondContact O-N 3.13Å; I32-N34 PolarHBondContact O-N 3.19Å; I32-N34 VanDerWaalsContact O-N 3.15Å; I32-T35 PolarHBondContact O-N 2.82Å; I32-T35 PolarHBondContact O-OG1 3.16Å; I32-V36 HydrophobicContact CG2-CG2 4.15Å; I32-V36 WeakPolarHBondContact O-CG2 3.47Å; I32-V36 PolarHBondContact O-N 3.05Å; I32-F57 HydrophobicContact CG2-CD1 4.09Å; I32-F57 HydrophobicContact CG2-CD2 4.35Å; I32-F57 HydrophobicContact CG2-CE1 3.95Å; I32-F57 HydrophobicContact CG2-CE2 4.22Å; I32-F57 HydrophobicContact CG2-CG 4.27Å; I32-F57 HydrophobicContact CG2-CZ 4.01Å
33G83.4Confident86.4Confident19 Ų1957.3 Ų57.320%0.19633%0.334CS..Hα-helixtrans-57.9-30.1-17800000115.3T29 R30T29-G33 PolarHBondContact O-N 2.74Å; R30-G33 PolarHBondContact O-N 2.81Å
34N82Confident86.6Confident76 Ų7657 Ų5741%0.40633%0.331SS..Hα-helixtrans-72.4-27.8174.2-78.5-46000113.1F16 R30 Q31 I32F16-N34 VanDerWaalsContact CD1-OD1 3.3Å; F16-N34 WeakPolarHBondContact CD1-OD1 3.34Å; R30-N34 PolarHBondContact O-N 2.82Å; R30-N34 PolarHBondContact O-ND2 2.78Å; R30-N34 VanDerWaalsContact O-ND2 3.11Å; Q31-N34 PolarHBondContact O-N 2.83Å; I32-N34 PolarHBondContact O-N 3.19Å; I32-N34 VanDerWaalsContact O-N 3.15Å
35T80.6Confident86.7Confident101 Ų10160.3 Ų60.362%0.6233%0.333SS*.Hα-helixtrans-86.3-19.718064.70000113.3Q31 I32Q31-T35 WeakPolarHBondContact O-CG2 3.4Å; Q31-T35 PolarHBondContact O-N 3.2Å; I32-T35 PolarHBondContact O-N 2.82Å; I32-T35 PolarHBondContact O-OG1 3.16Å
36V83.2Confident86.8Confident19 Ų1962.7 Ų62.712%0.11536%0.361CS..  trans-81.5128.1-177.4-177.90000110.6I32 P38 S55 F57I32-V36 HydrophobicContact CG2-CG2 4.15Å; I32-V36 WeakPolarHBondContact O-CG2 3.47Å; I32-V36 PolarHBondContact O-N 3.05Å; V36-P38 WeakPolarHBondContact O-CD 3.24Å; V36-S55 VanDerWaalsContact CG1-CB 3.45Å; V36-F57 HydrophobicContact CB-CD2 4.48Å; V36-F57 HydrophobicContact CG1-CD2 4.45Å; V36-F57 HydrophobicContact CG2-CD2 3.21Å; V36-F57 HydrophobicContact CG2-CE2 3.41Å; V36-F57 VanDerWaalsContact CG2-CE2 3.41Å; V36-F57 HydrophobicContact CG2-CG 4.21Å
37T83.1Confident86.5Confident81 Ų8164.1 Ų64.150%0.49736%0.363SS..  trans-108.379.6172.748.10000109.7
38P85.8Confident86.4Confident10 Ų1061 Ų617%0.06535%0.354CS..  trans-67.3152.1-17530.8-35.3000110.9L10 V36 T53 E54L10-P38 HydrophobicContact CB-CG 4.35Å; L10-P38 HydrophobicContact CD2-CG 4.4Å; L10-P38 PolarHBondContact N-O 2.97Å; V36-P38 WeakPolarHBondContact O-CD 3.24Å; P38-T53 HydrophobicContact CB-CG2 3.82Å; P38-E54 CarbonylContact C-O 3.57Å; P38-E54 VanDerWaalsContact CA-O 3.24Å; P38-E54 WeakPolarHBondContact CA-O 3.36Å
39T89.6Confident86.3Confident24 Ų2458.8 Ų58.815%0.14734%0.335CS..EExtended strand (participates in β ladder)trans-102.2127.5167.2-53.90000108.7K7 W8 E54 L97K7-T39 HydrophobicContact CD-CG2 3.97Å; K7-T39 HydrophobicContact CG-CG2 3.44Å; K7-T39 VanDerWaalsContact CG-CG2 3.44Å; W8-T39 CarbonylContact O-C 3.53Å; W8-T39 VanDerWaalsContact O-CA 3.29Å; W8-T39 WeakPolarHBondContact O-CA 3.27Å; W8-T39 WeakPolarHBondContact O-CG2 3.41Å; T39-E54 PolarHBondContact N-O 2.7Å; T39-E54 PolarHBondContact O-N 3.32Å; T39-L97 HydrophobicContact CG2-CD1 3.96Å
40V90.4Very high86.4Confident2 Ų257.3 Ų57.31%0.01233%0.325CS..EExtended strand (participates in β ladder)trans-110.1127.6179-177.30000108.5W8 F42 M51 L52 T53 Y94W8-V40 WeakPolarHBondContact CB-O 3.44Å; W8-V40 PolarHBondContact N-O 3.42Å; W8-V40 PolarHBondContact O-N 3.05Å; V40-F42 HydrophobicContact CB-CE2 4.36Å; V40-F42 HydrophobicContact CG1-CD2 4.07Å; V40-F42 HydrophobicContact CG1-CE1 4.07Å; V40-F42 HydrophobicContact CG1-CE2 3.52Å; V40-F42 HydrophobicContact CG1-CZ 3.52Å; V40-M51 HydrophobicContact CB-CE 4.38Å; V40-M51 HydrophobicContact CG1-CE 3.51Å; V40-M51 HydrophobicContact CG1-CG 3.54Å; V40-M51 HydrophobicContact CG1-SD 4.29Å; V40-M51 HydrophobicContact CG2-CE 3.9Å; V40-L52 CarbonylContact C-O 3.59Å; V40-L52 VanDerWaalsContact CA-O 3.27Å; V40-L52 WeakPolarHBondContact CA-O 3.3Å; V40-T53 HydrophobicContact CG2-CG2 4.32Å; V40-Y94 HydrophobicContact CB-CE1 4.44Å; V40-Y94 HydrophobicContact CG2-CE1 3.81Å
41T90.3Very high86.5Confident28 Ų2858.3 Ų58.317%0.17233%0.332CS..EExtended strand (participates in β ladder)trans-111.6125.6173-51.40000108.9G6 T43 L52G6-T41 WeakPolarHBondContact O-CA 3.27Å; T41-T43 HydrophobicContact CG2-CG2 4.3Å; T41-L52 PolarHBondContact N-O 3.19Å; T41-L52 PolarHBondContact O-N 3.35Å
42F89.9Confident86.5Confident47 Ų4757.4 Ų57.421%0.20633%0.329CS..EExtended strand (participates in β ladder)trans-103.8124.6173.3-65.3-77000109.9L5 G6 W8 V40 M49 T50 M51L5-F42 WeakPolarHBondContact CA-O 3.16Å; L5-F42 HydrophobicContact CD2-CB 4.37Å; G6-F42 PolarHBondContact N-O 3.35Å; G6-F42 VanDerWaalsContact N-O 3.08Å; G6-F42 PolarHBondContact O-N 3.13Å; W8-F42 AromaticContact CD1-CD2 3.83Å; V40-F42 HydrophobicContact CB-CE2 4.36Å; V40-F42 HydrophobicContact CG1-CD2 4.07Å; V40-F42 HydrophobicContact CG1-CE1 4.07Å; V40-F42 HydrophobicContact CG1-CE2 3.52Å; V40-F42 HydrophobicContact CG1-CZ 3.52Å; F42-M49 HydrophobicContact CD1-CE 4.03Å; F42-M49 HydrophobicContact CD1-CG 4.46Å; F42-M49 HydrophobicContact CD1-SD 4.01Å; F42-M49 HydrophobicContact CE1-CE 4.2Å; F42-T50 WeakPolarHBondContact CA-O 3.1Å; F42-M51 HydrophobicContact CD1-CB 4.01Å; F42-M51 HydrophobicContact CD1-CG 4.09Å; F42-M51 HydrophobicContact CE1-CB 3.8Å; F42-M51 HydrophobicContact CE1-CG 3.52Å; F42-M51 HydrophobicContact CE1-SD 3.91Å; F42-M51 HydrophobicContact CZ-CE 4.3Å; F42-M51 HydrophobicContact CZ-CG 4.09Å; F42-M51 HydrophobicContact CZ-SD 4.24Å
43T90.7Very high86.6Confident74 Ų7455.2 Ų55.245%0.45432%0.32SS..EExtended strand (participates in β ladder)trans-123.8157.317162.40000109.7T41 M49 T50T41-T43 HydrophobicContact CG2-CG2 4.3Å; T43-M49 CarbonylContact O-C 3.49Å; T43-M49 WeakPolarHBondContact O-CA 3.5Å; T43-M49 WeakPolarHBondContact O-CG 3.41Å; T43-T50 PolarHBondContact N-O 2.96Å; T43-T50 PolarHBondContact O-N 3.28Å; T43-T50 WeakPolarHBondContact OG1-CB 3.5Å
44M87.5Confident86.9Confident84 Ų8457.1 Ų57.141%0.41432%0.324SS..EExtended strand (participates in β ladder)trans-139.7133.4-179.5-171.5173.874.100109.7M1 L5 K48M1-M44 HydrophobicContact CB-SD 4.34Å; M1-M44 HydrophobicContact CG-SD 4.28Å; L5-M44 HydrophobicContact CD1-CB 4.21Å; L5-M44 HydrophobicContact CD1-CE 4.48Å; L5-M44 HydrophobicContact CD2-CB 3.74Å; M44-K48 VanDerWaalsContact CA-O 3.29Å; M44-K48 WeakPolarHBondContact CA-O 3.44Å
45D87.9Confident86.8Confident136 Ų13654.9 Ų54.973%0.72731%0.314SS*.EExtended strand (participates in β ladder)trans-126.6107.7173.4-179.824000108.2D47 K48D45-D47 PolarHBondContact O-N 3.32Å; D45-D47 VanDerWaalsContact O-N 3.13Å; D45-K48 PolarHBondContact N-O 2.99Å; D45-K48 PolarHBondContact O-N 3.35Å
46G87.4Confident86.5Confident64 Ų6456.4 Ų56.466%0.6632%0.323SS*.THydrogen-bonded Turntrans57.8-114.1-168.900000112
47D84.4Confident86Confident94 Ų9461.8 Ų61.850%0.50335%0.346SS..THydrogen-bonded Turntrans-97.5-3.4179.163.8-9.6000113.8D45 K65D45-D47 PolarHBondContact O-N 3.32Å; D45-D47 VanDerWaalsContact O-N 3.13Å; D47-K65 VanDerWaalsContact CG-CE 3.45Å; D47-K65 VanDerWaalsContact OD1-CE 3.27Å; D47-K65 WeakPolarHBondContact OD1-CE 3.26Å; D47-K65 IonicContact OD1-NZ 3.54Å; D47-K65 WeakPolarHBondContact OD2-CD 3.27Å; D47-K65 WeakPolarHBondContact OD2-CE 3.39Å; D47-K65 IonicContact OD2-NZ 2.7Å; D47-K65 PolarHBondContact OD2-NZ 2.79Å
48K85.9Confident85.5Confident104 Ų10463 Ų6345%0.45234%0.344SS..EExtended strand (participates in β ladder)trans-93.5122.2-179.8-64179.5-176.4175.50110.2M44 D45 T63 K65M44-K48 VanDerWaalsContact CA-O 3.29Å; M44-K48 WeakPolarHBondContact CA-O 3.44Å; D45-K48 PolarHBondContact N-O 2.99Å; D45-K48 PolarHBondContact O-N 3.35Å; K48-T63 HydrophobicContact CB-CG2 4.13Å; K48-K65 HydrophobicContact CG-CD 4.49Å; K48-K65 HydrophobicContact CG-CG 4.02Å
49M85.6Confident85.4Confident10 Ų1067 Ų675%0.04937%0.365CS..EExtended strand (participates in β ladder)trans-98.8133.4171.1-1671707000109.9F42 T43 T63 F64 F66F42-M49 HydrophobicContact CD1-CE 4.03Å; F42-M49 HydrophobicContact CD1-CG 4.46Å; F42-M49 HydrophobicContact CD1-SD 4.01Å; F42-M49 HydrophobicContact CE1-CE 4.2Å; T43-M49 CarbonylContact O-C 3.49Å; T43-M49 WeakPolarHBondContact O-CA 3.5Å; T43-M49 WeakPolarHBondContact O-CG 3.41Å; M49-T63 CarbonylContact O-C 3.55Å; M49-T63 VanDerWaalsContact O-CA 3.29Å; M49-T63 WeakPolarHBondContact O-CA 3.34Å; M49-F64 HydrophobicContact CE-CE1 3.85Å; M49-F64 HydrophobicContact CE-CE2 3.52Å; M49-F64 HydrophobicContact CE-CZ 3.06Å; M49-F64 PolarHBondContact N-O 2.96Å; M49-F64 PolarHBondContact O-N 2.95Å; M49-F66 HydrophobicContact CB-CE2 4.12Å; M49-F66 HydrophobicContact CE-CE1 4.18Å; M49-F66 HydrophobicContact CE-CE2 3.58Å; M49-F66 HydrophobicContact CE-CZ 3.2Å; M49-F66 HydrophobicContact SD-CE2 3.64Å; M49-F66 HydrophobicContact SD-CZ 3.72Å
50T88.4Confident85.2Confident36 Ų3669.2 Ų69.222%0.22138%0.375CS..EExtended strand (participates in β ladder)trans-111.3125.1172.1-59.40000109.7F42 T43 C62 T63F42-T50 WeakPolarHBondContact CA-O 3.1Å; T43-T50 PolarHBondContact N-O 2.96Å; T43-T50 PolarHBondContact O-N 3.28Å; T43-T50 WeakPolarHBondContact OG1-CB 3.5Å; T50-C62 CarbonylContact C-O 3.56Å; T50-C62 WeakPolarHBondContact CA-O 3.32Å; T50-T63 WeakPolarHBondContact CG2-OG1 3.44Å; T50-T63 WeakPolarHBondContact OG1-CG2 3.37Å; T50-T63 PolarHBondContact OG1-OG1 2.72Å
51M88.2Confident84.9Confident53 Ų5373.5 Ų73.526%0.26141%0.405SS..EExtended strand (participates in β ladder)trans-104.4112.3172.2-177.6-175178.700108.6V40 F42 S61 C62 F64V40-M51 HydrophobicContact CB-CE 4.38Å; V40-M51 HydrophobicContact CG1-CE 3.51Å; V40-M51 HydrophobicContact CG1-CG 3.54Å; V40-M51 HydrophobicContact CG1-SD 4.29Å; V40-M51 HydrophobicContact CG2-CE 3.9Å; F42-M51 HydrophobicContact CD1-CB 4.01Å; F42-M51 HydrophobicContact CD1-CG 4.09Å; F42-M51 HydrophobicContact CE1-CB 3.8Å; F42-M51 HydrophobicContact CE1-CG 3.52Å; F42-M51 HydrophobicContact CE1-SD 3.91Å; F42-M51 HydrophobicContact CZ-CE 4.3Å; F42-M51 HydrophobicContact CZ-CG 4.09Å; F42-M51 HydrophobicContact CZ-SD 4.24Å; M51-S61 CarbonylContact O-C 3.55Å; M51-S61 WeakPolarHBondContact O-CA 3.22Å; M51-C62 PolarHBondContact N-O 3.45Å; M51-C62 PolarHBondContact O-N 3.42Å; M51-F64 HydrophobicContact CB-CE1 4.34Å
52L88.3Confident84.5Confident62 Ų6274 Ų7433%0.32541%0.409SS..EExtended strand (participates in β ladder)trans-100.3113.3171.1176.767.3000108.9V40 T41 E54V40-L52 CarbonylContact C-O 3.59Å; V40-L52 VanDerWaalsContact CA-O 3.27Å; V40-L52 WeakPolarHBondContact CA-O 3.3Å; T41-L52 PolarHBondContact N-O 3.19Å; T41-L52 PolarHBondContact O-N 3.35Å; L52-E54 HydrophobicContact CD1-CG 4.46Å; L52-E54 HydrophobicContact CD2-CG 4.06Å; L52-E54 HydrophobicContact CG-CG 3.91Å
53T86.6Confident84.3Confident35 Ų3575.3 Ų75.322%0.21542%0.421CS..EExtended strand (participates in β ladder)trans-99.4117.8173.4-56.60000109.2P38 V40 N59 L60P38-T53 HydrophobicContact CB-CG2 3.82Å; V40-T53 HydrophobicContact CG2-CG2 4.32Å; T53-N59 CarbonylContact O-C 3.53Å; T53-N59 VanDerWaalsContact O-CA 3.24Å; T53-N59 WeakPolarHBondContact O-CA 3.24Å; T53-L60 PolarHBondContact N-O 3.12Å; T53-L60 PolarHBondContact O-N 3.33Å
54E88.2Confident83.9Confident60 Ų6072.8 Ų72.828%0.2840%0.404SS..EExtended strand (participates in β ladder)trans-110.2132.5178.1-56-178.398.100110.3K7 P38 T39 L52 N59K7-E54 WeakPolarHBondContact CE-OE2 3.29Å; K7-E54 IonicContact NZ-OE2 4Å; K7-E54 PolarHBondContact NZ-OE2 3.35Å; P38-E54 CarbonylContact C-O 3.57Å; P38-E54 VanDerWaalsContact CA-O 3.24Å; P38-E54 WeakPolarHBondContact CA-O 3.36Å; T39-E54 PolarHBondContact N-O 2.7Å; T39-E54 PolarHBondContact O-N 3.32Å; L52-E54 HydrophobicContact CD1-CG 4.46Å; L52-E54 HydrophobicContact CD2-CG 4.06Å; L52-E54 HydrophobicContact CG-CG 3.91Å; E54-N59 VanDerWaalsContact CA-OD1 3.22Å; E54-N59 WeakPolarHBondContact CA-OD1 3.43Å
55S80.2Confident83.6Confident29 Ų2971.4 Ų71.420%0.20340%0.396CS..  trans-149.1165.417372.50000110.9V36 F57 K58 N59V36-S55 VanDerWaalsContact CG1-CB 3.45Å; S55-F57 PolarHBondContact O-N 3.1Å; S55-F57 VanDerWaalsContact O-N 3.13Å; S55-F57 PolarHBondContact OG-N 2.86Å; S55-K58 PolarHBondContact N-O 3.02Å; S55-K58 PolarHBondContact OG-N 3.28Å; S55-K58 PolarHBondContact OG-O 2.86Å; S55-N59 PolarHBondContact N-OD1 2.95Å; S55-N59 PolarHBondContact O-OD1 3.49Å
56T74.8Confident83.1Confident132 Ų13269.2 Ų69.281%0.8138%0.38SS*.SBendtrans-61.2-20.8175.550.40000113.4
57F72.6Confident82.4Confident133 Ų13369.1 Ų69.158%0.58338%0.379SS*.SBendtrans-100.1-37.9-175.5-67.9-89.5000113.1I32 V36 S55I32-F57 HydrophobicContact CG2-CD1 4.09Å; I32-F57 HydrophobicContact CG2-CD2 4.35Å; I32-F57 HydrophobicContact CG2-CE1 3.95Å; I32-F57 HydrophobicContact CG2-CE2 4.22Å; I32-F57 HydrophobicContact CG2-CG 4.27Å; I32-F57 HydrophobicContact CG2-CZ 4.01Å; V36-F57 HydrophobicContact CB-CD2 4.48Å; V36-F57 HydrophobicContact CG1-CD2 4.45Å; V36-F57 HydrophobicContact CG2-CD2 3.21Å; V36-F57 HydrophobicContact CG2-CE2 3.41Å; V36-F57 VanDerWaalsContact CG2-CE2 3.41Å; V36-F57 HydrophobicContact CG2-CG 4.21Å; S55-F57 PolarHBondContact O-N 3.1Å; S55-F57 VanDerWaalsContact O-N 3.13Å; S55-F57 PolarHBondContact OG-N 2.86Å
58K72.8Confident82.1Confident106 Ų10669.7 Ų69.746%0.46138%0.378SS..  trans-159.9139.8-176.5-160176.9-172.4-174.60111.1S55 L60S55-K58 PolarHBondContact N-O 3.02Å; S55-K58 PolarHBondContact OG-N 3.28Å; S55-K58 PolarHBondContact OG-O 2.86Å; K58-L60 HydrophobicContact CD-CD1 4.19Å; K58-L60 HydrophobicContact CD-CD2 4.24Å; K58-L60 HydrophobicContact CD-CG 4.18Å; K58-L60 HydrophobicContact CG-CD2 4.46Å; K58-L60 HydrophobicContact CG-CG 4.23Å
59N83.2Confident81.7Confident94 Ų9471.1 Ų71.150%0.50339%0.387SS..  trans-108.5136.1169.1-61.6-17000109.1T53 E54 S55T53-N59 CarbonylContact O-C 3.53Å; T53-N59 VanDerWaalsContact O-CA 3.24Å; T53-N59 WeakPolarHBondContact O-CA 3.24Å; E54-N59 VanDerWaalsContact CA-OD1 3.22Å; E54-N59 WeakPolarHBondContact CA-OD1 3.43Å; S55-N59 PolarHBondContact N-OD1 2.95Å; S55-N59 PolarHBondContact O-OD1 3.49Å
60L84.9Confident81Confident71 Ų7172.1 Ų72.137%0.37239%0.391SS..EExtended strand (participates in β ladder)trans-138.6132.8-178.9-70.5173.3000108.9T53 K58T53-L60 PolarHBondContact N-O 3.12Å; T53-L60 PolarHBondContact O-N 3.33Å; K58-L60 HydrophobicContact CD-CD1 4.19Å; K58-L60 HydrophobicContact CD-CD2 4.24Å; K58-L60 HydrophobicContact CD-CG 4.18Å; K58-L60 HydrophobicContact CG-CD2 4.46Å; K58-L60 HydrophobicContact CG-CG 4.23Å
61S84.1Confident80.4Confident92 Ų9276.3 Ų76.364%0.64341%0.412SS*.EExtended strand (participates in β ladder)trans-110.5135.616959.70000109.8M51M51-S61 CarbonylContact O-C 3.55Å; M51-S61 WeakPolarHBondContact O-CA 3.22Å
62C83Confident79.6Confident37 Ų3777.1 Ų77.125%0.2542%0.415CS..EExtended strand (participates in β ladder)trans-129.7129.8173.5-177.90000108.8T50 M51 F70T50-C62 CarbonylContact C-O 3.56Å; T50-C62 WeakPolarHBondContact CA-O 3.32Å; M51-C62 PolarHBondContact N-O 3.45Å; M51-C62 PolarHBondContact O-N 3.42Å; C62-F70 WeakPolarHBondContact SG-CE2 3.39Å
63T85.4Confident78.7Confident75 Ų7581.1 Ų81.146%0.4643%0.43SS..EExtended strand (participates in β ladder)trans-117.7127.1176-57.40000108.6K48 M49 T50K48-T63 HydrophobicContact CB-CG2 4.13Å; M49-T63 CarbonylContact O-C 3.55Å; M49-T63 VanDerWaalsContact O-CA 3.29Å; M49-T63 WeakPolarHBondContact O-CA 3.34Å; T50-T63 WeakPolarHBondContact CG2-OG1 3.44Å; T50-T63 WeakPolarHBondContact OG1-CG2 3.37Å; T50-T63 PolarHBondContact OG1-OG1 2.72Å
64F81.9Confident77.9Confident22 Ų2280.5 Ų80.510%0.09643%0.426CS..EExtended strand (participates in β ladder)trans-147164.4-176.461.3-87.8000111.4M49 M51 F66 F70M49-F64 HydrophobicContact CE-CE1 3.85Å; M49-F64 HydrophobicContact CE-CE2 3.52Å; M49-F64 HydrophobicContact CE-CZ 3.06Å; M49-F64 PolarHBondContact N-O 2.96Å; M49-F64 PolarHBondContact O-N 2.95Å; M51-F64 HydrophobicContact CB-CE1 4.34Å; F64-F66 HydrophobicContact CE2-CD1 4.37Å; F64-F66 HydrophobicContact CE2-CE1 4.05Å; F64-F66 HydrophobicContact CE2-CE2 4.44Å; F64-F66 HydrophobicContact CE2-CZ 4.09Å; F64-F70 HydrophobicContact CB-CD1 3.52Å; F64-F70 HydrophobicContact CB-CD2 4.48Å; F64-F70 HydrophobicContact CB-CE1 3.56Å; F64-F70 HydrophobicContact CB-CG 4.01Å; F64-F70 HydrophobicContact CB-CZ 4.07Å; F64-F70 HydrophobicContact CD1-CE1 4.45Å; F64-F70 HydrophobicContact CD1-CZ 4.33Å; F64-F70 HydrophobicContact CD2-CE1 4.27Å; F64-F70 HydrophobicContact CG-CD1 4.35Å; F64-F70 AromaticContact CG-CE1 3.89Å; F64-F70 HydrophobicContact CG-CE1 3.89Å; F64-F70 HydrophobicContact CG-CZ 4.22Å
65K82.3Confident76.8Confident55 Ų5582 Ų8224%0.23944%0.443CS..EExtended strand (participates in β ladder)trans-108.9141.5169-65-171.2-177.8-170.10109.1D47 K48 G67 E68D47-K65 VanDerWaalsContact CG-CE 3.45Å; D47-K65 VanDerWaalsContact OD1-CE 3.27Å; D47-K65 WeakPolarHBondContact OD1-CE 3.26Å; D47-K65 IonicContact OD1-NZ 3.54Å; D47-K65 WeakPolarHBondContact OD2-CD 3.27Å; D47-K65 WeakPolarHBondContact OD2-CE 3.39Å; D47-K65 IonicContact OD2-NZ 2.7Å; D47-K65 PolarHBondContact OD2-NZ 2.79Å; K48-K65 HydrophobicContact CG-CD 4.49Å; K48-K65 HydrophobicContact CG-CG 4.02Å; K65-G67 PolarHBondContact O-N 3.38Å; K65-E68 HydrophobicContact CB-CB 4.19Å; K65-E68 HydrophobicContact CB-CG 4.12Å; K65-E68 WeakPolarHBondContact CD-OE1 3.16Å; K65-E68 PolarHBondContact O-N 2.9Å
66F75.8Confident76.2Confident90 Ų9083.8 Ų83.840%0.39545%0.45SS..THydrogen-bonded Turntrans-65.3129.9177.3-76.8-79.7000110.6M1 M49 F64 E68 T84M1-F66 HydrophobicContact CE-CD2 4.21Å; M1-F66 HydrophobicContact CE-CE1 3.81Å; M1-F66 HydrophobicContact CE-CE2 3.36Å; M1-F66 HydrophobicContact CE-CZ 3.1Å; M1-F66 HydrophobicContact CG-CE2 4.36Å; M1-F66 HydrophobicContact SD-CE2 4.09Å; M1-F66 HydrophobicContact SD-CZ 4.37Å; M49-F66 HydrophobicContact CB-CE2 4.12Å; M49-F66 HydrophobicContact CE-CE1 4.18Å; M49-F66 HydrophobicContact CE-CE2 3.58Å; M49-F66 HydrophobicContact CE-CZ 3.2Å; M49-F66 HydrophobicContact SD-CE2 3.64Å; M49-F66 HydrophobicContact SD-CZ 3.72Å; F64-F66 HydrophobicContact CE2-CD1 4.37Å; F64-F66 HydrophobicContact CE2-CE1 4.05Å; F64-F66 HydrophobicContact CE2-CE2 4.44Å; F64-F66 HydrophobicContact CE2-CZ 4.09Å; F66-E68 VanDerWaalsContact C-N 3.32Å; F66-T84 HydrophobicContact CD1-CG2 4.29Å; F66-T84 HydrophobicContact CE1-CG2 4.04Å
67G73.9Confident75.8Confident62 Ų6279.4 Ų79.464%0.63943%0.432SS*.THydrogen-bonded Turntrans83.9-1.4-179.900000115.2K65K65-G67 PolarHBondContact O-N 3.38Å
68E78.7Confident75.8Confident105 Ų10578.2 Ų78.249%0.49142%0.423SS..SBendtrans-105.3141.1174.8-64.5-174.4-165.100111.1K65 F66K65-E68 HydrophobicContact CB-CB 4.19Å; K65-E68 HydrophobicContact CB-CG 4.12Å; K65-E68 WeakPolarHBondContact CD-OE1 3.16Å; K65-E68 PolarHBondContact O-N 2.9Å; F66-E68 VanDerWaalsContact C-N 3.32Å
69E76Confident75.8Confident134 Ų13479.5 Ų79.563%0.62644%0.435SS*.  trans-70135.4172-79.4-178.2179.800110.9V83E69-V83 HydrophobicContact CB-CG2 4.31Å; E69-V83 HydrophobicContact CG-CG2 3.29Å
70F72.3Confident75.3Confident32 Ų3277.2 Ų77.214%0.1443%0.425CS..EExtended strand (participates in β ladder)trans-134.4151.8171.664.6-85.5000111.5C62 F64 E72 K81 T82C62-F70 WeakPolarHBondContact SG-CE2 3.39Å; F64-F70 HydrophobicContact CB-CD1 3.52Å; F64-F70 HydrophobicContact CB-CD2 4.48Å; F64-F70 HydrophobicContact CB-CE1 3.56Å; F64-F70 HydrophobicContact CB-CG 4.01Å; F64-F70 HydrophobicContact CB-CZ 4.07Å; F64-F70 HydrophobicContact CD1-CE1 4.45Å; F64-F70 HydrophobicContact CD1-CZ 4.33Å; F64-F70 HydrophobicContact CD2-CE1 4.27Å; F64-F70 HydrophobicContact CG-CD1 4.35Å; F64-F70 AromaticContact CG-CE1 3.89Å; F64-F70 HydrophobicContact CG-CE1 3.89Å; F64-F70 HydrophobicContact CG-CZ 4.22Å; F70-E72 HydrophobicContact CD2-CB 4.25Å; F70-E72 HydrophobicContact CE2-CB 3.86Å; F70-E72 HydrophobicContact CE2-CG 4.35Å; F70-E72 PolarHBondContact O-N 3.41Å; F70-K81 WeakPolarHBondContact O-CA 3.31Å; F70-T82 VanDerWaalsContact CD1-O 3.3Å; F70-T82 WeakPolarHBondContact CD1-O 3.3Å; F70-T82 HydrophobicContact CE1-CG2 3.98Å; F70-T82 WeakPolarHBondContact CE1-O 3.47Å; F70-T82 HydrophobicContact CE2-CG2 4.41Å; F70-T82 HydrophobicContact CZ-CG2 3.66Å; F70-T82 PolarHBondContact N-O 3.15Å; F70-T82 PolarHBondContact O-N 2.9Å
71D74.2Confident74.6Confident124 Ų12480 Ų8066%0.66343%0.434SS*.EExtended strand (participates in β ladder)trans-79.3113.3174.7-63.7-51.8000109.3K81D71-K81 IonicContact OD1-NZ 2.78Å; D71-K81 PolarHBondContact OD1-NZ 3.25Å; D71-K81 IonicContact OD2-NZ 3.72Å
72E72.5Confident73.6Confident70 Ų7077.3 Ų77.333%0.32741%0.414SS..EExtended strand (participates in β ladder)trans-103.8130.2175.5-173.3-175.5170.900109.7F70 N79 V80 T82F70-E72 HydrophobicContact CD2-CB 4.25Å; F70-E72 HydrophobicContact CE2-CB 3.86Å; F70-E72 HydrophobicContact CE2-CG 4.35Å; F70-E72 PolarHBondContact O-N 3.41Å; E72-N79 WeakPolarHBondContact O-CA 3.42Å; E72-V80 HydrophobicContact CB-CG2 3.91Å; E72-V80 PolarHBondContact N-O 3.47Å; E72-V80 PolarHBondContact O-N 3.11Å; E72-T82 WeakPolarHBondContact OE2-CB 3.39Å; E72-T82 PolarHBondContact OE2-OG1 3.39Å
73K69.6Low72.8Confident146 Ų14678.4 Ų78.464%0.63542%0.419SS*.EExtended strand (participates in β ladder)trans-93.9106.5163.3-169.2169.3-174.2173.60109R78K73-R78 CarbonylContact C-O 3.57Å; K73-R78 WeakPolarHBondContact CA-O 3.4Å
74T70.5Confident71.7Confident21 Ų2177.7 Ų77.713%0.12941%0.414CS..  trans-63.9160.7-178.560.50000111.1D76 G77 R78 V80T74-D76 WeakPolarHBondContact CB-OD1 3.23Å; T74-D76 PolarHBondContact O-N 3.42Å; T74-D76 PolarHBondContact OG1-OD1 3.49Å; T74-G77 WeakPolarHBondContact O-CA 3.21Å; T74-G77 PolarHBondContact O-N 3.06Å; T74-R78 PolarHBondContact N-O 3.28Å; T74-R78 WeakPolarHBondContact OG1-CB 3.48Å; T74-R78 PolarHBondContact OG1-N 2.86Å; T74-R78 PolarHBondContact OG1-O 3.02Å; T74-R78 VanDerWaalsContact OG1-O 3.13Å; T74-V80 HydrophobicContact CG2-CG1 4.19Å; T74-V80 HydrophobicContact CG2-CG2 3.65Å
75S65Low70.8Confident91 Ų9181.6 Ų81.664%0.63644%0.44SS*.THydrogen-bonded Turntrans-61.7-27.1-177.555.20000113.6G77S75-G77 VanDerWaalsContact C-N 3.33Å
76D66.3Low69.6Low67 Ų6782.8 Ų82.836%0.35847%0.468SS..THydrogen-bonded Turntrans-85.82.2173.364-28.1000113.9T74 R78T74-D76 WeakPolarHBondContact CB-OD1 3.23Å; T74-D76 PolarHBondContact O-N 3.42Å; T74-D76 PolarHBondContact OG1-OD1 3.49Å; D76-R78 IonicContact OD1-NE 2.78Å; D76-R78 IonicContact OD1-NH2 3.6Å; D76-R78 IonicContact OD2-CZ 2.81Å; D76-R78 IonicContact OD2-NE 3.21Å; D76-R78 PolarHBondContact OD2-NE 3.18Å; D76-R78 IonicContact OD2-NH2 3.72Å; D76-R78 PolarHBondContact OD2-NH2 3.43Å
77G66.8Low68.8Low41 Ų4185.2 Ų85.242%0.42349%0.485SS..SBendtrans93.18.9167.700000116.1T74 S75T74-G77 WeakPolarHBondContact O-CA 3.21Å; T74-G77 PolarHBondContact O-N 3.06Å; S75-G77 VanDerWaalsContact C-N 3.33Å
78R72.6Confident68.1Low107 Ų10787.6 Ų87.640%0.40449%0.487SS..  trans-81.5145.4174.3-63.9178.2-74.9157.5-6.7110.3K73 T74 D76 V80K73-R78 CarbonylContact C-O 3.57Å; K73-R78 WeakPolarHBondContact CA-O 3.4Å; T74-R78 PolarHBondContact N-O 3.28Å; T74-R78 WeakPolarHBondContact OG1-CB 3.48Å; T74-R78 PolarHBondContact OG1-N 2.86Å; T74-R78 PolarHBondContact OG1-O 3.02Å; T74-R78 VanDerWaalsContact OG1-O 3.13Å; D76-R78 IonicContact OD1-NE 2.78Å; D76-R78 IonicContact OD1-NH2 3.6Å; D76-R78 IonicContact OD2-CZ 2.81Å; D76-R78 IonicContact OD2-NE 3.21Å; D76-R78 PolarHBondContact OD2-NE 3.18Å; D76-R78 IonicContact OD2-NH2 3.72Å; D76-R78 PolarHBondContact OD2-NH2 3.43Å; R78-V80 HydrophobicContact CB-CG1 4.37Å
79N72.5Confident67.2Low133 Ų13388 Ų8871%0.71150%0.497SS*.EExtended strand (participates in β ladder)trans-94.5121.1168.9-67.56.7000107.8E72E72-N79 WeakPolarHBondContact O-CA 3.42Å
80V72.8Confident66.5Low47 Ų4784 Ų8429%0.28549%0.486SS..EExtended strand (participates in β ladder)trans-129.2152.8179.4-59.80000109.6E72 T74 R78E72-V80 HydrophobicContact CB-CG2 3.91Å; E72-V80 PolarHBondContact N-O 3.47Å; E72-V80 PolarHBondContact O-N 3.11Å; T74-V80 HydrophobicContact CG2-CG1 4.19Å; T74-V80 HydrophobicContact CG2-CG2 3.65Å; R78-V80 HydrophobicContact CB-CG1 4.37Å
81K69.7Low66.2Low130 Ų13087.2 Ų87.257%0.56550%0.504SS*.EExtended strand (participates in β ladder)trans-90.9123.6164.4-72.9-170.1178.2-60.80108.3F70 D71F70-K81 WeakPolarHBondContact O-CA 3.31Å; D71-K81 IonicContact OD1-NZ 2.78Å; D71-K81 PolarHBondContact OD1-NZ 3.25Å; D71-K81 IonicContact OD2-NZ 3.72Å
82T64.1Low66Low35 Ų3584.4 Ų84.422%0.21548%0.484CS..EExtended strand (participates in β ladder)trans-112133.1-177.6-62.30000109.6F70 E72F70-T82 VanDerWaalsContact CD1-O 3.3Å; F70-T82 WeakPolarHBondContact CD1-O 3.3Å; F70-T82 HydrophobicContact CE1-CG2 3.98Å; F70-T82 WeakPolarHBondContact CE1-O 3.47Å; F70-T82 HydrophobicContact CE2-CG2 4.41Å; F70-T82 HydrophobicContact CZ-CG2 3.66Å; F70-T82 PolarHBondContact N-O 3.15Å; F70-T82 PolarHBondContact O-N 2.9Å; E72-T82 WeakPolarHBondContact OE2-CB 3.39Å; E72-T82 PolarHBondContact OE2-OG1 3.39Å
83V65.2Low66.1Low59 Ų5984.2 Ų84.236%0.35849%0.485SS..  trans-119.7127.6167.5-179.30000107.7E69 V85E69-V83 HydrophobicContact CB-CG2 4.31Å; E69-V83 HydrophobicContact CG-CG2 3.29Å; V83-V85 HydrophobicContact CG1-CG1 4.42Å; V83-V85 PolarHBondContact O-N 2.99Å
84T62.5Low66.4Low60 Ų6080.9 Ų80.937%0.36847%0.469SS..  trans-79.6103174.7-460000109.9F66F66-T84 HydrophobicContact CD1-CG2 4.29Å; F66-T84 HydrophobicContact CE1-CG2 4.04Å
85V63.9Low66.8Low104 Ų10486.3 Ų86.363%0.6349%0.491SS*.  trans-109.1153.4171.4-89.20000110.7V83 D87V83-V85 HydrophobicContact CG1-CG1 4.42Å; V83-V85 PolarHBondContact O-N 2.99Å; V85-D87 PolarHBondContact O-N 3.35Å; V85-D87 VanDerWaalsContact O-N 3.12Å
86G57.5Low67.7Low80 Ų8088.2 Ų88.283%0.82548%0.484SS*.SBendtrans-72.44.7-173.200000116.4
87D59Low68.3Low141 Ų14189.9 Ų89.975%0.75449%0.493SS*.  trans-81.5127.9-178.7-73.4-32.3000112V85V85-D87 PolarHBondContact O-N 3.35Å; V85-D87 VanDerWaalsContact O-N 3.12Å
88V57.5Low68.2Low112 Ų11292.7 Ų92.768%0.67951%0.506SS*.  trans-93.5113.3-173.3-178.10000110.7I91V88-I91 HydrophobicContact CG1-CD1 4.43Å; V88-I91 HydrophobicContact CG1-CG1 3.72Å
89T60.9Low68Low115 Ų11592 Ų9271%0.70651%0.511SS*.SBendtrans-99.8-25.5175.1-49.50000112.9
90A61.3Low67.8Low49 Ų4989.8 Ų89.841%0.40550%0.501SS..  trans-149.3147.9177.200000110.1V19V19-A90 HydrophobicContact CG2-CB 4.24Å
91I66.6Low67.5Low99 Ų9992.2 Ų92.251%0.50851%0.513SS..EExtended strand (participates in β ladder)trans-113.1123.3178-57.6173.9000109.2H14 V88H14-I91 PolarHBondContact N-O 3.11Å; V88-I91 HydrophobicContact CG1-CD1 4.43Å; V88-I91 HydrophobicContact CG1-CG1 3.72Å
92R68.8Low67.4Low66 Ų6690 Ų9025%0.24951%0.51CS..EExtended strand (participates in β ladder)trans-120.3122.8170-78.8-169.9154.5-159.8-7.1108.6L10 S13 F16 Y94L10-R92 HydrophobicContact CD1-CB 3.69Å; L10-R92 HydrophobicContact CD1-CG 3.99Å; S13-R92 PolarHBondContact OG-NE 3.2Å; S13-R92 VanDerWaalsContact OG-NE 3.1Å; F16-R92 VanDerWaalsContact CD2-CZ 3.45Å; F16-R92 VanDerWaalsContact CE2-CZ 3.49Å; F16-R92 VanDerWaalsContact CG-NH2 3.32Å; R92-Y94 HydrophobicContact CB-CD2 4.33Å; R92-Y94 HydrophobicContact CB-CE2 3.53Å; R92-Y94 VanDerWaalsContact O-CD2 3.32Å; R92-Y94 WeakPolarHBondContact O-CD2 3.31Å
93N74.5Confident67.6Low66 Ų6693.4 Ų93.435%0.35353%0.528SS..EExtended strand (participates in β ladder)trans-91.7130.2-179.6-65.7-43.9000109.1S11 E12S11-N93 PolarHBondContact N-O 3.46Å; S11-N93 PolarHBondContact OG-O 2.9Å; E12-N93 HydrophobicContact CB-CB 4.26Å; E12-N93 PolarHBondContact N-O 3.49Å; E12-N93 PolarHBondContact O-N 2.84Å
94Y77.2Confident67.7Low75 Ų7595.7 Ų95.729%0.29454%0.539SS..EExtended strand (participates in β ladder)trans-119.9141.9-179.8-67.4-101000110.7W8 K9 L10 V40 R92W8-Y94 HydrophobicContact CB-CD1 4.09Å; W8-Y94 HydrophobicContact CB-CG 4.33Å; K9-Y94 CarbonylContact O-C 3.46Å; K9-Y94 VanDerWaalsContact O-CA 3.3Å; K9-Y94 WeakPolarHBondContact O-CA 3.45Å; L10-Y94 HydrophobicContact CB-CD1 4.1Å; L10-Y94 HydrophobicContact CB-CE1 3.78Å; L10-Y94 HydrophobicContact CD1-CD1 4.43Å; L10-Y94 HydrophobicContact CD1-CD2 4.41Å; L10-Y94 HydrophobicContact CD1-CE1 4.01Å; L10-Y94 HydrophobicContact CD1-CE2 4Å; L10-Y94 VanDerWaalsContact N-CD1 3.33Å; V40-Y94 HydrophobicContact CB-CE1 4.44Å; V40-Y94 HydrophobicContact CG2-CE1 3.81Å; R92-Y94 HydrophobicContact CB-CD2 4.33Å; R92-Y94 HydrophobicContact CB-CE2 3.53Å; R92-Y94 VanDerWaalsContact O-CD2 3.32Å; R92-Y94 WeakPolarHBondContact O-CD2 3.31Å
95K78.9Confident68.1Low135 Ų13598.3 Ų98.359%0.58755%0.552SS**EExtended strand (participates in β ladder)trans-98.2128.7169.4-72176.6-178.1-179.70109.1W8 K9W8-K95 CarbonylContact C-O 3.57Å; W8-K95 WeakPolarHBondContact CA-O 3.47Å; K9-K95 PolarHBondContact N-O 2.7Å; K9-K95 PolarHBondContact O-N 3.22Å
96R82.7Confident68.4Low132 Ų13297.8 Ų97.850%0.49855%0.546SS..EExtended strand (participates in β ladder)trans-67.5132.9174.1-166.1169.9170.8-179.8-9.7109.7W8 S98W8-R96 HydrophobicContact CD2-CB 4.22Å; W8-R96 HydrophobicContact CD2-CG 4.33Å; W8-R96 HydrophobicContact CE3-CB 3.76Å; W8-R96 HydrophobicContact CE3-CG 4.34Å; W8-R96 HydrophobicContact CH2-CB 3.95Å; W8-R96 HydrophobicContact CH2-CG 4.19Å; W8-R96 HydrophobicContact CZ2-CB 4.38Å; W8-R96 HydrophobicContact CZ2-CG 4.16Å; W8-R96 HydrophobicContact CZ3-CB 3.62Å; W8-R96 HydrophobicContact CZ3-CG 4.29Å; R96-S98 VanDerWaalsContact NE-C 3.31Å; R96-S98 PolarHBondContact NE-O 3.43Å; R96-S98 PolarHBondContact NE-OXT 3.22Å; R96-S98 VanDerWaalsContact NE-OXT 3.13Å; R96-S98 PolarHBondContact NH2-OXT 2.9Å
97L79.2Confident69.3Low101 Ų10199.3 Ų99.353%0.52952%0.522SS..  trans-96.7-30.4176.7-67.9-179.2000112.2K7 K9 T39K7-L97 HydrophobicContact CB-CB 4.41Å; K7-L97 HydrophobicContact CG-CB 4.43Å; K7-L97 HydrophobicContact CG-CD1 4.2Å; K7-L97 PolarHBondContact O-N 3.45Å; K9-L97 HydrophobicContact CB-CD1 3.91Å; K9-L97 HydrophobicContact CB-CD2 4.19Å; K9-L97 HydrophobicContact CB-CG 4.01Å; T39-L97 HydrophobicContact CG2-CD1 3.96Å
98S65.5Low70.3Confident101 Ų10195.5 Ų95.571%0.70650%0.501SS*.  trans-163.2017858.30000110.2K7 R96K7-S98 PolarHBondContact N-O 3.3Å; R96-S98 VanDerWaalsContact NE-C 3.31Å; R96-S98 PolarHBondContact NE-O 3.43Å; R96-S98 PolarHBondContact NE-OXT 3.22Å; R96-S98 VanDerWaalsContact NE-OXT 3.13Å; R96-S98 PolarHBondContact NH2-OXT 2.9Å

Retrieved 98 of 98 residues in 53.4 ms (Link to these results)

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