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Cleavage stimulation factor subunit 1

One of the multiple factors required for polyadenylation and 3'-end cleavage of mammalian pre-mRNAs. May be responsible for the interaction of CSTF with other factors to form a stable complex on the pre-mRNA.

AlphaFold DB , UniProt , Accession G4VBS1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 429 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
1M59.1Low86.8Confident163 Ų163101 Ų10180%0.80347%0.466SS*.  0119.70-163.1173.7-83.800107.5E5 R6 L9M1-E5 WeakPolarHBondContact CA-OE2 3.26Å; M1-E5 HydrophobicContact CG-CB 3.31Å; M1-E5 HydrophobicContact CG-CG 4.34Å; M1-E5 VanDerWaalsContact CG-OE2 3.3Å; M1-E5 WeakPolarHBondContact CG-OE2 3.48Å; M1-E5 HydrophobicContact SD-CB 4.26Å; M1-R6 HydrophobicContact CG-CB 4.47Å; M1-R6 HydrophobicContact SD-CB 4.29Å; M1-L9 HydrophobicContact CE-CD2 4.41Å; M1-L9 HydrophobicContact SD-CD2 4.23Å
2S84.3Confident87.4Confident52 Ų5293.8 Ų93.836%0.36443%0.434SS..  trans-63.4159177.567.40000110.8K4 E5 R6S2-K4 PolarHBondContact O-N 3.34Å; S2-E5 WeakPolarHBondContact CB-OE1 3.45Å; S2-E5 PolarHBondContact N-OE2 2.9Å; S2-E5 PolarHBondContact O-N 2.85Å; S2-E5 VanDerWaalsContact O-N 3.12Å; S2-E5 VanDerWaalsContact OG-CG 3.29Å; S2-E5 WeakPolarHBondContact OG-CG 3.11Å; S2-E5 PolarHBondContact OG-N 3.08Å; S2-E5 PolarHBondContact OG-OE1 3.06Å; S2-R6 PolarHBondContact O-N 2.82Å
3F84.2Confident88Confident200 Ų20091.2 Ų91.288%0.87742%0.423SS*.Hα-helixtrans-54.3-36.8175.8-79.9-81.6000112.1R6 D7F3-R6 PolarHBondContact O-N 3.41Å; F3-D7 WeakPolarHBondContact O-CB 3.33Å; F3-D7 PolarHBondContact O-N 2.85Å
4K86.5Confident88.5Confident177 Ų17784.6 Ų84.677%0.7739%0.393SS*.Hα-helixtrans-65.2-44.9176.5-66.6-172.4175.7-171.70112.6S2 R6 D7 L8S2-K4 PolarHBondContact O-N 3.34Å; K4-R6 VanDerWaalsContact C-N 3.32Å; K4-R6 PolarHBondContact O-N 3.46Å; K4-D7 PolarHBondContact O-N 2.69Å; K4-L8 WeakPolarHBondContact O-CB 3.43Å; K4-L8 PolarHBondContact O-N 3.13Å
5E88.2Confident88.9Confident98 Ų9879.9 Ų79.946%0.45837%0.374SS..Hα-helixtrans-64.3-37.7176.8-73.4151.7-139.500112.2M1 S2 L9M1-E5 WeakPolarHBondContact CA-OE2 3.26Å; M1-E5 HydrophobicContact CG-CB 3.31Å; M1-E5 HydrophobicContact CG-CG 4.34Å; M1-E5 VanDerWaalsContact CG-OE2 3.3Å; M1-E5 WeakPolarHBondContact CG-OE2 3.48Å; M1-E5 HydrophobicContact SD-CB 4.26Å; S2-E5 WeakPolarHBondContact CB-OE1 3.45Å; S2-E5 PolarHBondContact N-OE2 2.9Å; S2-E5 PolarHBondContact O-N 2.85Å; S2-E5 VanDerWaalsContact O-N 3.12Å; S2-E5 VanDerWaalsContact OG-CG 3.29Å; S2-E5 WeakPolarHBondContact OG-CG 3.11Å; S2-E5 PolarHBondContact OG-N 3.08Å; S2-E5 PolarHBondContact OG-OE1 3.06Å; E5-L9 PolarHBondContact O-N 3.38Å
6R89.4Confident89.3Confident141 Ų14176.2 Ų76.253%0.53236%0.356SS..Hα-helixtrans-69.3-41177.9-173172.6-176.8176.6-3.5111.8M1 S2 F3 K4 L9 Y10M1-R6 HydrophobicContact CG-CB 4.47Å; M1-R6 HydrophobicContact SD-CB 4.29Å; S2-R6 PolarHBondContact O-N 2.82Å; F3-R6 PolarHBondContact O-N 3.41Å; K4-R6 VanDerWaalsContact C-N 3.32Å; K4-R6 PolarHBondContact O-N 3.46Å; R6-L9 PolarHBondContact O-N 2.7Å; R6-Y10 HydrophobicContact CG-CD2 3.96Å; R6-Y10 HydrophobicContact CG-CE2 3.6Å; R6-Y10 PolarHBondContact NE-OH 3.25Å; R6-Y10 PolarHBondContact NH2-OH 2.87Å; R6-Y10 WeakPolarHBondContact O-CD2 3.41Å; R6-Y10 PolarHBondContact O-N 3.35Å; R6-Y10 VanDerWaalsContact O-N 3.11Å
7D91.5Very high89.6Confident39 Ų3974 Ų7421%0.20935%0.347CS..Hα-helixtrans-59.5-49.7172.8178.575.1000111F3 K4 L9 Y10 R11 S36F3-D7 WeakPolarHBondContact O-CB 3.33Å; F3-D7 PolarHBondContact O-N 2.85Å; K4-D7 PolarHBondContact O-N 2.69Å; D7-L9 VanDerWaalsContact C-N 3.33Å; D7-L9 PolarHBondContact O-N 3.4Å; D7-Y10 PolarHBondContact O-N 2.95Å; D7-Y10 VanDerWaalsContact O-N 3.17Å; D7-R11 WeakPolarHBondContact O-CG 3.49Å; D7-R11 PolarHBondContact O-N 3.45Å; D7-S36 PolarHBondContact OD1-N 2.85Å; D7-S36 VanDerWaalsContact OD2-CB 3.24Å; D7-S36 WeakPolarHBondContact OD2-CB 3.37Å; D7-S36 PolarHBondContact OD2-OG 3.45Å
8L91.4Very high89.8Confident65 Ų6572 Ų7234%0.3434%0.337SS..Hα-helixtrans-54.5-46.1174.8174.459.4000112.4K4 Y10 R11 L12 E82K4-L8 WeakPolarHBondContact O-CB 3.43Å; K4-L8 PolarHBondContact O-N 3.13Å; L8-Y10 PolarHBondContact O-N 3.02Å; L8-R11 WeakPolarHBondContact O-CB 3.47Å; L8-R11 PolarHBondContact O-N 2.84Å; L8-L12 HydrophobicContact CD1-CD1 4.29Å; L8-L12 HydrophobicContact CD1-CG 4.21Å; L8-L12 HydrophobicContact CG-CD1 4.28Å; L8-L12 WeakPolarHBondContact O-CG 3.33Å; L8-L12 PolarHBondContact O-N 3.41Å; L8-E82 VanDerWaalsContact CD1-CD 3.41Å; L8-E82 WeakPolarHBondContact CD1-OE1 3.4Å; L8-E82 WeakPolarHBondContact CD1-OE2 3.39Å
9L92.7Very high89.9Confident67 Ų6769.3 Ų69.335%0.35132%0.323SS..Hα-helixtrans-59.8-45.9178177.662.2000112.1M1 E5 R6 D7 R11 L12 I13M1-L9 HydrophobicContact CE-CD2 4.41Å; M1-L9 HydrophobicContact SD-CD2 4.23Å; E5-L9 PolarHBondContact O-N 3.38Å; R6-L9 PolarHBondContact O-N 2.7Å; D7-L9 VanDerWaalsContact C-N 3.33Å; D7-L9 PolarHBondContact O-N 3.4Å; L9-R11 VanDerWaalsContact C-N 3.32Å; L9-R11 PolarHBondContact O-N 2.83Å; L9-L12 PolarHBondContact O-N 3.3Å; L9-I13 HydrophobicContact CD1-CD1 4.26Å; L9-I13 HydrophobicContact CG-CD1 4.09Å; L9-I13 WeakPolarHBondContact O-CG1 3.5Å; L9-I13 PolarHBondContact O-N 3.41Å
10Y93.9Very high90Very high66 Ų6668.8 Ų68.826%0.25932%0.323SS..Hα-helixtrans-64.1-38.9177.7-76.1-60000112R6 D7 L8 I13 I14 V33R6-Y10 HydrophobicContact CG-CD2 3.96Å; R6-Y10 HydrophobicContact CG-CE2 3.6Å; R6-Y10 PolarHBondContact NE-OH 3.25Å; R6-Y10 PolarHBondContact NH2-OH 2.87Å; R6-Y10 WeakPolarHBondContact O-CD2 3.41Å; R6-Y10 PolarHBondContact O-N 3.35Å; R6-Y10 VanDerWaalsContact O-N 3.11Å; D7-Y10 PolarHBondContact O-N 2.95Å; D7-Y10 VanDerWaalsContact O-N 3.17Å; L8-Y10 PolarHBondContact O-N 3.02Å; Y10-I13 PolarHBondContact O-N 2.91Å; Y10-I14 WeakPolarHBondContact O-CB 3.29Å; Y10-I14 WeakPolarHBondContact O-CD1 3.39Å; Y10-I14 WeakPolarHBondContact O-CG1 3.18Å; Y10-I14 PolarHBondContact O-N 3.17Å; Y10-V33 HydrophobicContact CD1-CG1 4.35Å; Y10-V33 HydrophobicContact CD1-CG2 4.1Å; Y10-V33 HydrophobicContact CD2-CG1 3.59Å; Y10-V33 HydrophobicContact CE1-CG2 4.31Å; Y10-V33 HydrophobicContact CE2-CG1 4.18Å; Y10-V33 HydrophobicContact CG-CG1 3.69Å; Y10-V33 HydrophobicContact CG-CG2 4.26Å
11R93.7Very high89.9Confident43 Ų4367 Ų6716%0.16232%0.323CS..Hα-helixtrans-60-45.9174.1-69.1179.863153.71.5111.9D7 L8 L9 I13 I14 S15 P35 S36 A38D7-R11 WeakPolarHBondContact O-CG 3.49Å; D7-R11 PolarHBondContact O-N 3.45Å; L8-R11 WeakPolarHBondContact O-CB 3.47Å; L8-R11 PolarHBondContact O-N 2.84Å; L9-R11 VanDerWaalsContact C-N 3.32Å; L9-R11 PolarHBondContact O-N 2.83Å; R11-I13 VanDerWaalsContact C-N 3.33Å; R11-I13 PolarHBondContact O-N 3.14Å; R11-I14 PolarHBondContact O-N 2.89Å; R11-S15 VanDerWaalsContact O-CB 3.32Å; R11-S15 WeakPolarHBondContact O-CB 3.41Å; R11-S15 PolarHBondContact O-N 3.24Å; R11-S15 PolarHBondContact O-OG 3.32Å; R11-P35 HydrophobicContact CG-CB 3.68Å; R11-S36 PolarHBondContact NH1-OG 3.17Å; R11-A38 PolarHBondContact NH2-O 2.88Å
12L94Very high91.5Very high15 Ų1564.3 Ų64.38%0.07931%0.307CS..Hα-helixtrans-60.2-40.5175.8-71.2174.4000112.5L8 L9 Q16 R44 L45 L48L8-L12 HydrophobicContact CD1-CD1 4.29Å; L8-L12 HydrophobicContact CD1-CG 4.21Å; L8-L12 HydrophobicContact CG-CD1 4.28Å; L8-L12 WeakPolarHBondContact O-CG 3.33Å; L8-L12 PolarHBondContact O-N 3.41Å; L9-L12 PolarHBondContact O-N 3.3Å; L12-Q16 VanDerWaalsContact O-CB 3.3Å; L12-Q16 WeakPolarHBondContact O-CB 3.02Å; L12-Q16 PolarHBondContact O-N 3.12Å; L12-R44 HydrophobicContact CD2-CB 4.15Å; L12-R44 HydrophobicContact CD2-CG 4.13Å; L12-L45 HydrophobicContact CB-CB 4.17Å; L12-L45 HydrophobicContact CB-CD1 4.26Å; L12-L48 HydrophobicContact CD1-CD1 3.87Å
13I95.4Very high91.7Very high59 Ų5966.5 Ų66.530%0.30331%0.312SS..Hα-helixtrans-64.9-48.2176-67.4165.4000110.8L9 Y10 R11 S15 Q16 L17 L29 L45L9-I13 HydrophobicContact CD1-CD1 4.26Å; L9-I13 HydrophobicContact CG-CD1 4.09Å; L9-I13 WeakPolarHBondContact O-CG1 3.5Å; L9-I13 PolarHBondContact O-N 3.41Å; Y10-I13 PolarHBondContact O-N 2.91Å; R11-I13 VanDerWaalsContact C-N 3.33Å; R11-I13 PolarHBondContact O-N 3.14Å; I13-S15 VanDerWaalsContact C-N 3.35Å; I13-S15 PolarHBondContact O-N 3.31Å; I13-Q16 PolarHBondContact O-N 2.82Å; I13-L17 HydrophobicContact CG2-CD1 4.29Å; I13-L17 WeakPolarHBondContact O-CG 3.48Å; I13-L17 PolarHBondContact O-N 3.47Å; I13-L29 HydrophobicContact CG2-CD2 3.85Å; I13-L45 HydrophobicContact CB-CD2 4.48Å; I13-L45 HydrophobicContact CG1-CD2 3.9Å
14I95.4Very high92.1Very high0 Ų062.1 Ų62.10%030%0.301CS..Hα-helixtrans-59.2-48.1178.5-70163.9000110.2Y10 R11 Q16 L17 F18 A26 L29 V30 P35 C39Y10-I14 WeakPolarHBondContact O-CB 3.29Å; Y10-I14 WeakPolarHBondContact O-CD1 3.39Å; Y10-I14 WeakPolarHBondContact O-CG1 3.18Å; Y10-I14 PolarHBondContact O-N 3.17Å; R11-I14 PolarHBondContact O-N 2.89Å; I14-Q16 VanDerWaalsContact C-N 3.33Å; I14-Q16 PolarHBondContact O-N 3.24Å; I14-L17 WeakPolarHBondContact O-CB 3.34Å; I14-L17 PolarHBondContact O-N 2.92Å; I14-F18 HydrophobicContact CG2-CD2 3.79Å; I14-F18 HydrophobicContact CG2-CE2 3.53Å; I14-F18 WeakPolarHBondContact O-CD2 3.27Å; I14-F18 PolarHBondContact O-N 3.27Å; I14-A26 HydrophobicContact CG2-CB 4.42Å; I14-L29 HydrophobicContact CD1-CD2 4.44Å; I14-L29 HydrophobicContact CD1-CG 4.16Å; I14-L29 HydrophobicContact CG1-CB 4.12Å; I14-L29 HydrophobicContact CG1-CD2 3.58Å; I14-L29 HydrophobicContact CG1-CG 3.74Å; I14-V30 HydrophobicContact CD1-CG2 3.95Å; I14-V30 HydrophobicContact CG1-CG2 4.36Å; I14-V30 HydrophobicContact CG2-CG2 3.48Å; I14-V30 VanDerWaalsContact CG2-CG2 3.48Å; I14-P35 HydrophobicContact CD1-CG 4.11Å; I14-C39 HydrophobicContact CB-CB 4.27Å; I14-C39 HydrophobicContact CG2-CB 3.54Å
15S94.2Very high92.5Very high14 Ų1459.3 Ų59.310%0.09829%0.292CS..Hα-helixtrans-62.6-37.8178.5-77.30000113.1R11 I13 F18 Y19 G40 S42R11-S15 VanDerWaalsContact O-CB 3.32Å; R11-S15 WeakPolarHBondContact O-CB 3.41Å; R11-S15 PolarHBondContact O-N 3.24Å; R11-S15 PolarHBondContact O-OG 3.32Å; I13-S15 VanDerWaalsContact C-N 3.35Å; I13-S15 PolarHBondContact O-N 3.31Å; S15-F18 PolarHBondContact O-N 3.33Å; S15-Y19 WeakPolarHBondContact O-CB 3.5Å; S15-Y19 PolarHBondContact O-N 3.19Å; S15-G40 VanDerWaalsContact CA-O 3.28Å; S15-G40 WeakPolarHBondContact CA-O 3.21Å; S15-G40 WeakPolarHBondContact CB-O 3.46Å; S15-G40 PolarHBondContact OG-O 3.07Å; S15-S42 CarbonylContact C-O 3.5Å; S15-S42 PolarHBondContact O-N 2.73Å
16Q95.2Very high92.7Very high20 Ų2054.6 Ų54.69%0.09327%0.27CS..Hα-helixtrans-66.4-42.1174.5-17363.957.600111.3L12 I13 I14 F18 Y19 D20 S42 L45 F46L12-Q16 VanDerWaalsContact O-CB 3.3Å; L12-Q16 WeakPolarHBondContact O-CB 3.02Å; L12-Q16 PolarHBondContact O-N 3.12Å; I13-Q16 PolarHBondContact O-N 2.82Å; I14-Q16 VanDerWaalsContact C-N 3.33Å; I14-Q16 PolarHBondContact O-N 3.24Å; Q16-F18 VanDerWaalsContact C-N 3.34Å; Q16-F18 PolarHBondContact O-N 2.83Å; Q16-Y19 WeakPolarHBondContact O-CB 3.43Å; Q16-Y19 PolarHBondContact O-N 3.42Å; Q16-D20 WeakPolarHBondContact CG-OD2 3.28Å; Q16-D20 VanDerWaalsContact NE2-CG 3.32Å; Q16-D20 PolarHBondContact NE2-OD1 3.19Å; Q16-D20 PolarHBondContact NE2-OD2 3.26Å; Q16-D20 WeakPolarHBondContact O-CB 3.36Å; Q16-D20 PolarHBondContact O-N 2.66Å; Q16-S42 WeakPolarHBondContact CA-O 3.42Å; Q16-S42 PolarHBondContact N-O 3.48Å; Q16-L45 HydrophobicContact CB-CB 4.06Å; Q16-L45 HydrophobicContact CB-CD2 4Å; Q16-L45 HydrophobicContact CG-CB 4.33Å; Q16-L45 HydrophobicContact CG-CD2 4.3Å; Q16-F46 VanDerWaalsContact OE1-N 3.15Å
17L95.1Very high92.9Very high39 Ų3951.1 Ų51.120%0.20427%0.265CS..Hα-helixtrans-61.2-41.6174.7-70.9173.1000111.9I13 I14 D20 G21 F22 M25 A26 L29I13-L17 HydrophobicContact CG2-CD1 4.29Å; I13-L17 WeakPolarHBondContact O-CG 3.48Å; I13-L17 PolarHBondContact O-N 3.47Å; I14-L17 WeakPolarHBondContact O-CB 3.34Å; I14-L17 PolarHBondContact O-N 2.92Å; L17-D20 PolarHBondContact O-N 3.3Å; L17-G21 PolarHBondContact O-N 3.3Å; L17-G21 VanDerWaalsContact O-N 3.17Å; L17-F22 HydrophobicContact CB-CB 4.25Å; L17-F22 HydrophobicContact CD2-CB 4.07Å; L17-F22 HydrophobicContact CD2-CD2 3.93Å; L17-F22 HydrophobicContact CD2-CG 4.3Å; L17-F22 WeakPolarHBondContact O-CA 3.17Å; L17-F22 PolarHBondContact O-N 3.2Å; L17-M25 HydrophobicContact CD1-CB 4.43Å; L17-A26 HydrophobicContact CB-CB 3.89Å; L17-L29 HydrophobicContact CD1-CD2 4.12Å
18F92.5Very high93Very high38 Ų3853.6 Ų53.617%0.16728%0.278CS..Hα-helixtrans-61.2-46.7172.6-80.3-56.6000111.9I14 S15 Q16 D20 G21 Q23 A26 V27 V30 C39 P41I14-F18 HydrophobicContact CG2-CD2 3.79Å; I14-F18 HydrophobicContact CG2-CE2 3.53Å; I14-F18 WeakPolarHBondContact O-CD2 3.27Å; I14-F18 PolarHBondContact O-N 3.27Å; S15-F18 PolarHBondContact O-N 3.33Å; Q16-F18 VanDerWaalsContact C-N 3.34Å; Q16-F18 PolarHBondContact O-N 2.83Å; F18-D20 VanDerWaalsContact C-N 3.28Å; F18-D20 PolarHBondContact O-N 2.64Å; F18-G21 PolarHBondContact O-N 3.03Å; F18-G21 VanDerWaalsContact O-N 3.12Å; F18-Q23 HydrophobicContact CD1-CG 4.25Å; F18-A26 HydrophobicContact CD1-CB 3.6Å; F18-A26 HydrophobicContact CD2-CB 3.76Å; F18-A26 HydrophobicContact CE1-CB 3.51Å; F18-A26 HydrophobicContact CE2-CB 3.68Å; F18-A26 HydrophobicContact CG-CB 3.71Å; F18-A26 HydrophobicContact CZ-CB 3.55Å; F18-V27 HydrophobicContact CE1-CG2 4.14Å; F18-V27 HydrophobicContact CZ-CG2 4.11Å; F18-V30 HydrophobicContact CE2-CG2 4.41Å; F18-C39 HydrophobicContact CE2-CB 4.41Å; F18-C39 WeakPolarHBondContact CE2-O 3.39Å; F18-P41 HydrophobicContact CB-CB 4.01Å
19Y91.3Very high93.1Very high20 Ų2052.5 Ų52.58%0.07827%0.272CS..Hα-helixtrans-59.8-40.1177.7-177.6-92.2000112.1S15 Q16 G21 N43 E332 R337 L339S15-Y19 WeakPolarHBondContact O-CB 3.5Å; S15-Y19 PolarHBondContact O-N 3.19Å; Q16-Y19 WeakPolarHBondContact O-CB 3.43Å; Q16-Y19 PolarHBondContact O-N 3.42Å; Y19-G21 PolarHBondContact O-N 3.41Å; Y19-N43 HydrophobicContact CD1-CB 3.81Å; Y19-N43 HydrophobicContact CD2-CB 4.05Å; Y19-N43 HydrophobicContact CE1-CB 3.57Å; Y19-N43 HydrophobicContact CE2-CB 3.82Å; Y19-N43 HydrophobicContact CG-CB 4.04Å; Y19-N43 PolarHBondContact OH-ND2 3.29Å; Y19-E332 VanDerWaalsContact OH-CD 3.3Å; Y19-E332 PolarHBondContact OH-OE1 2.96Å; Y19-E332 PolarHBondContact OH-OE2 2.84Å; Y19-R337 PolarHBondContact O-NH1 2.82Å; Y19-R337 PolarHBondContact O-NH2 2.95Å; Y19-R337 VanDerWaalsContact O-NH2 3.12Å; Y19-L339 HydrophobicContact CD2-CD2 3.76Å; Y19-L339 HydrophobicContact CE2-CD1 4.35Å; Y19-L339 HydrophobicContact CE2-CD2 3.72Å
20D91.7Very high93.2Very high59 Ų5951.3 Ų51.332%0.31627%0.268SS..Hα-helixtrans-78.2-3.6179.6-68.5-29.7000113.8Q16 L17 F18 F22 R337Q16-D20 WeakPolarHBondContact CG-OD2 3.28Å; Q16-D20 VanDerWaalsContact NE2-CG 3.32Å; Q16-D20 PolarHBondContact NE2-OD1 3.19Å; Q16-D20 PolarHBondContact NE2-OD2 3.26Å; Q16-D20 WeakPolarHBondContact O-CB 3.36Å; Q16-D20 PolarHBondContact O-N 2.66Å; L17-D20 PolarHBondContact O-N 3.3Å; F18-D20 VanDerWaalsContact C-N 3.28Å; F18-D20 PolarHBondContact O-N 2.64Å; D20-F22 HydrophobicContact CB-CD2 3.64Å; D20-F22 HydrophobicContact CB-CE2 3.69Å; D20-R337 PolarHBondContact O-NH2 3.45Å; D20-R337 IonicContact OD1-NH1 2.89Å
21G87.4Confident93.1Very high31 Ų3153.6 Ų53.632%0.3228%0.284SS..THydrogen-bonded Turntrans83.621.9176.300000113.8L17 F18 Y19 Q23L17-G21 PolarHBondContact O-N 3.3Å; L17-G21 VanDerWaalsContact O-N 3.17Å; F18-G21 PolarHBondContact O-N 3.03Å; F18-G21 VanDerWaalsContact O-N 3.12Å; Y19-G21 PolarHBondContact O-N 3.41Å; G21-Q23 VanDerWaalsContact C-N 3.35Å; G21-Q23 PolarHBondContact O-N 3.28Å; G21-Q23 PolarHBondContact O-OE1 3.45Å
22F93.1Very high93.1Very high107 Ų10758.5 Ų58.547%0.46931%0.313SS..  trans-95.653.5174.2-60.5-68000111.1L17 D20 T24 M25 A26L17-F22 HydrophobicContact CB-CB 4.25Å; L17-F22 HydrophobicContact CD2-CB 4.07Å; L17-F22 HydrophobicContact CD2-CD2 3.93Å; L17-F22 HydrophobicContact CD2-CG 4.3Å; L17-F22 WeakPolarHBondContact O-CA 3.17Å; L17-F22 PolarHBondContact O-N 3.2Å; D20-F22 HydrophobicContact CB-CD2 3.64Å; D20-F22 HydrophobicContact CB-CE2 3.69Å; F22-T24 VanDerWaalsContact C-N 3.33Å; F22-T24 PolarHBondContact O-N 3.32Å; F22-M25 HydrophobicContact CB-CB 4.26Å; F22-M25 HydrophobicContact CB-CG 4.48Å; F22-M25 HydrophobicContact CB-SD 4.38Å; F22-M25 HydrophobicContact CD1-SD 4.35Å; F22-M25 PolarHBondContact O-N 3.17Å; F22-M25 VanDerWaalsContact O-N 3.1Å; F22-A26 PolarHBondContact O-N 3.44Å
23Q89.8Confident93Very high99 Ų9960 Ų6046%0.46332%0.322SS..Hα-helixtrans-56-44.3-171.8-68.880.58.700112.8F18 G21 M25 A26 V27F18-Q23 HydrophobicContact CD1-CG 4.25Å; G21-Q23 VanDerWaalsContact C-N 3.35Å; G21-Q23 PolarHBondContact O-N 3.28Å; G21-Q23 PolarHBondContact O-OE1 3.45Å; Q23-M25 VanDerWaalsContact C-N 3.32Å; Q23-M25 PolarHBondContact O-N 2.99Å; Q23-A26 PolarHBondContact O-N 3.18Å; Q23-V27 WeakPolarHBondContact O-CG2 3.07Å; Q23-V27 PolarHBondContact O-N 3.11Å
24T92.2Very high92.8Very high107 Ų10761.5 Ų61.566%0.65634%0.339SS*.Hα-helixtrans-61.2-40.5-179.8-48.80000112.1F22 N28F22-T24 VanDerWaalsContact C-N 3.33Å; F22-T24 PolarHBondContact O-N 3.32Å; T24-N28 WeakPolarHBondContact O-CB 3.38Å; T24-N28 PolarHBondContact O-N 3.37Å; T24-N28 VanDerWaalsContact O-N 3.12Å; T24-N28 PolarHBondContact O-ND2 3.47Å
25M94.8Very high92.4Very high118 Ų11862.6 Ų62.658%0.58135%0.345SS*.Hα-helixtrans-71.2-41.1178.7-60.9-175.3110.200111.1L17 F22 Q23 N28 L29L17-M25 HydrophobicContact CD1-CB 4.43Å; F22-M25 HydrophobicContact CB-CB 4.26Å; F22-M25 HydrophobicContact CB-CG 4.48Å; F22-M25 HydrophobicContact CB-SD 4.38Å; F22-M25 HydrophobicContact CD1-SD 4.35Å; F22-M25 PolarHBondContact O-N 3.17Å; F22-M25 VanDerWaalsContact O-N 3.1Å; Q23-M25 VanDerWaalsContact C-N 3.32Å; Q23-M25 PolarHBondContact O-N 2.99Å; M25-N28 PolarHBondContact O-N 3.45Å; M25-L29 WeakPolarHBondContact O-CB 3.39Å; M25-L29 PolarHBondContact O-N 2.63Å
26A93.1Very high92Very high0 Ų066 Ų660%037%0.37CS..Hα-helixtrans-60.4-48176.900000111.5I14 L17 F18 F22 Q23 N28 L29 V30I14-A26 HydrophobicContact CG2-CB 4.42Å; L17-A26 HydrophobicContact CB-CB 3.89Å; F18-A26 HydrophobicContact CD1-CB 3.6Å; F18-A26 HydrophobicContact CD2-CB 3.76Å; F18-A26 HydrophobicContact CE1-CB 3.51Å; F18-A26 HydrophobicContact CE2-CB 3.68Å; F18-A26 HydrophobicContact CG-CB 3.71Å; F18-A26 HydrophobicContact CZ-CB 3.55Å; F22-A26 PolarHBondContact O-N 3.44Å; Q23-A26 PolarHBondContact O-N 3.18Å; A26-N28 PolarHBondContact O-N 2.74Å; A26-L29 PolarHBondContact O-N 3.48Å; A26-V30 WeakPolarHBondContact O-CG2 3.46Å; A26-V30 PolarHBondContact O-N 3.25Å
27V91.8Very high91.5Very high68 Ų6867.3 Ų67.341%0.41238%0.383SS..Hα-helixtrans-61.6-43.5177.3172.40000111.8F18 Q23 L29 V30 N31F18-V27 HydrophobicContact CE1-CG2 4.14Å; F18-V27 HydrophobicContact CZ-CG2 4.11Å; Q23-V27 WeakPolarHBondContact O-CG2 3.07Å; Q23-V27 PolarHBondContact O-N 3.11Å; V27-L29 VanDerWaalsContact C-N 3.3Å; V27-L29 PolarHBondContact O-N 2.6Å; V27-V30 PolarHBondContact O-N 3.47Å; V27-N31 PolarHBondContact O-N 3.23Å; V27-N31 VanDerWaalsContact O-N 3.09Å; V27-N31 PolarHBondContact O-ND2 3.19Å
28N95.1Very high90.9Very high91 Ų9168 Ų6849%0.48740%0.395SS..Hα-helixtrans-60.9-40.8175.9-73-17000111.8T24 M25 A26 N31 L32T24-N28 WeakPolarHBondContact O-CB 3.38Å; T24-N28 PolarHBondContact O-N 3.37Å; T24-N28 VanDerWaalsContact O-N 3.12Å; T24-N28 PolarHBondContact O-ND2 3.47Å; M25-N28 PolarHBondContact O-N 3.45Å; A26-N28 PolarHBondContact O-N 2.74Å; N28-N31 PolarHBondContact O-N 3.44Å; N28-L32 WeakPolarHBondContact O-CG 3.42Å; N28-L32 PolarHBondContact O-N 3.3Å; N28-L32 VanDerWaalsContact O-N 3.15Å
29L93.7Very high90.6Very high41 Ų4167 Ų6722%0.21539%0.392CS..Hα-helixtrans-69.6-38.4178.6-172.760.6000112.3I13 I14 L17 M25 A26 V27 N31 L32 V33I13-L29 HydrophobicContact CG2-CD2 3.85Å; I14-L29 HydrophobicContact CD1-CD2 4.44Å; I14-L29 HydrophobicContact CD1-CG 4.16Å; I14-L29 HydrophobicContact CG1-CB 4.12Å; I14-L29 HydrophobicContact CG1-CD2 3.58Å; I14-L29 HydrophobicContact CG1-CG 3.74Å; L17-L29 HydrophobicContact CD1-CD2 4.12Å; M25-L29 WeakPolarHBondContact O-CB 3.39Å; M25-L29 PolarHBondContact O-N 2.63Å; A26-L29 PolarHBondContact O-N 3.48Å; V27-L29 VanDerWaalsContact C-N 3.3Å; V27-L29 PolarHBondContact O-N 2.6Å; L29-N31 VanDerWaalsContact C-N 3.33Å; L29-N31 PolarHBondContact O-N 2.82Å; L29-L32 PolarHBondContact O-N 2.6Å; L29-V33 HydrophobicContact CD1-CG2 3.72Å; L29-V33 HydrophobicContact CG-CG2 4.3Å; L29-V33 PolarHBondContact O-N 3.24Å
30V93Very high90.3Very high43 Ų4366.8 Ų66.826%0.26140%0.396SS..Hα-helixtrans-55.2-49.3171.6168.90000110.5I14 F18 A26 V27 L32 S34 P35I14-V30 HydrophobicContact CD1-CG2 3.95Å; I14-V30 HydrophobicContact CG1-CG2 4.36Å; I14-V30 HydrophobicContact CG2-CG2 3.48Å; I14-V30 VanDerWaalsContact CG2-CG2 3.48Å; F18-V30 HydrophobicContact CE2-CG2 4.41Å; A26-V30 WeakPolarHBondContact O-CG2 3.46Å; A26-V30 PolarHBondContact O-N 3.25Å; V27-V30 PolarHBondContact O-N 3.47Å; V30-L32 VanDerWaalsContact C-N 3.28Å; V30-L32 PolarHBondContact O-N 2.95Å; V30-S34 WeakPolarHBondContact O-CA 3.38Å; V30-S34 PolarHBondContact O-N 2.95Å; V30-P35 HydrophobicContact CG1-CG 4.39Å; V30-P35 WeakPolarHBondContact O-CD 3.3Å
31N92.8Very high90.2Very high114 Ų11464.4 Ų64.461%0.6138%0.384SS*.Hα-helixtrans-65.3-31.1-179-68.8-28.7000113.1V27 N28 L29V27-N31 PolarHBondContact O-N 3.23Å; V27-N31 VanDerWaalsContact O-N 3.09Å; V27-N31 PolarHBondContact O-ND2 3.19Å; N28-N31 PolarHBondContact O-N 3.44Å; L29-N31 VanDerWaalsContact C-N 3.33Å; L29-N31 PolarHBondContact O-N 2.82Å
32L93.9Very high90.3Very high146 Ų14663.5 Ų63.576%0.76437%0.373SS*.Hα-helixtrans-79-42.1-179.9-75168.9000112.7N28 L29 V30N28-L32 WeakPolarHBondContact O-CG 3.42Å; N28-L32 PolarHBondContact O-N 3.3Å; N28-L32 VanDerWaalsContact O-N 3.15Å; L29-L32 PolarHBondContact O-N 2.6Å; V30-L32 VanDerWaalsContact C-N 3.28Å; V30-L32 PolarHBondContact O-N 2.95Å
33V91.5Very high90.1Very high45 Ų4559.2 Ų59.227%0.27336%0.355SS..Hα-helixtrans-92.6-25-172.9179.40000112Y10 L29Y10-V33 HydrophobicContact CD1-CG1 4.35Å; Y10-V33 HydrophobicContact CD1-CG2 4.1Å; Y10-V33 HydrophobicContact CD2-CG1 3.59Å; Y10-V33 HydrophobicContact CE1-CG2 4.31Å; Y10-V33 HydrophobicContact CE2-CG1 4.18Å; Y10-V33 HydrophobicContact CG-CG1 3.69Å; Y10-V33 HydrophobicContact CG-CG2 4.26Å; L29-V33 HydrophobicContact CD1-CG2 3.72Å; L29-V33 HydrophobicContact CG-CG2 4.3Å; L29-V33 PolarHBondContact O-N 3.24Å
34S90.3Very high90.1Very high92 Ų9258 Ų5864%0.64335%0.346SS*.  trans49.664.1-174.5-58.90000112V30V30-S34 WeakPolarHBondContact O-CA 3.38Å; V30-S34 PolarHBondContact O-N 2.95Å
35P88.3Confident90.1Very high22 Ų2254.7 Ų54.714%0.14332%0.324CS..  trans-58.6151.9-177.126.4-34.8000111.9R11 I14 V30 A37R11-P35 HydrophobicContact CG-CB 3.68Å; I14-P35 HydrophobicContact CD1-CG 4.11Å; V30-P35 HydrophobicContact CG1-CG 4.39Å; V30-P35 WeakPolarHBondContact O-CD 3.3Å; P35-A37 PolarHBondContact O-N 3.41Å; P35-A37 VanDerWaalsContact O-N 3.09Å
36S85.5Confident89.9Confident87 Ų8755.2 Ų55.261%0.60832%0.324SS*.SBendtrans-58.6-24-176.564.90000115.3D7 R11D7-S36 PolarHBondContact OD1-N 2.85Å; D7-S36 VanDerWaalsContact OD2-CB 3.24Å; D7-S36 WeakPolarHBondContact OD2-CB 3.37Å; D7-S36 PolarHBondContact OD2-OG 3.45Å; R11-S36 PolarHBondContact NH1-OG 3.17Å
37A83.6Confident89.6Confident46 Ų4660.4 Ų60.438%0.3834%0.343SS..SBendtrans-149.6170.3170.600000112.2P35P35-A37 PolarHBondContact O-N 3.41Å; P35-A37 VanDerWaalsContact O-N 3.09Å
38A83.2Confident89.5Confident55 Ų5561 Ų6146%0.45534%0.344SS..  trans-58.8144.9179.900000112.2R11 N383R11-A38 PolarHBondContact NH2-O 2.88Å; A38-N383 WeakPolarHBondContact CB-ND2 3.44Å
39C86Confident89.3Confident15 Ų1560.2 Ų60.210%0.10134%0.342CS..  trans-117.1120.3-178.4-62.30000109.4I14 F18I14-C39 HydrophobicContact CB-CB 4.27Å; I14-C39 HydrophobicContact CG2-CB 3.54Å; F18-C39 HydrophobicContact CE2-CB 4.41Å; F18-C39 WeakPolarHBondContact CE2-O 3.39Å
40G86.1Confident89.1Confident16 Ų1663.8 Ų63.817%0.16536%0.356CS..  trans-97.9173.3169.100000112.1S15 S42 R382S15-G40 VanDerWaalsContact CA-O 3.28Å; S15-G40 WeakPolarHBondContact CA-O 3.21Å; S15-G40 WeakPolarHBondContact CB-O 3.46Å; S15-G40 PolarHBondContact OG-O 3.07Å; G40-S42 PolarHBondContact O-N 2.92Å; G40-R382 WeakPolarHBondContact CA-O 3.17Å
41P88Confident88.8Confident10 Ų1067 Ų677%0.06537%0.371CS..  trans-62127.4173.925.5-32.5000111.3F18 L79 L339 I340F18-P41 HydrophobicContact CB-CB 4.01Å; P41-L79 HydrophobicContact CG-CD1 4.4Å; P41-L79 WeakPolarHBondContact O-CB 3.29Å; P41-L339 HydrophobicContact CG-CB 4.14Å; P41-I340 HydrophobicContact CG-CD1 3.91Å; P41-I340 HydrophobicContact CG-CG1 3.53Å
42S90.6Very high88.6Confident12 Ų1263.6 Ų63.68%0.08436%0.362CS..  trans-149.5138.6174.3-175.30000111.3S15 Q16 G40 R44 L79S15-S42 CarbonylContact C-O 3.5Å; S15-S42 PolarHBondContact O-N 2.73Å; Q16-S42 WeakPolarHBondContact CA-O 3.42Å; Q16-S42 PolarHBondContact N-O 3.48Å; G40-S42 PolarHBondContact O-N 2.92Å; S42-R44 VanDerWaalsContact C-N 3.32Å; S42-R44 WeakPolarHBondContact OG-CB 3.3Å; S42-R44 PolarHBondContact OG-N 3.44Å; S42-L79 WeakPolarHBondContact CB-O 3.3Å; S42-L79 PolarHBondContact OG-O 2.93Å
43N89Confident88.3Confident17 Ų1760.9 Ų60.99%0.09135%0.348CS..  trans-92.313.4172.666.610.6000113.7Y19 L45 F46 R47Y19-N43 HydrophobicContact CD1-CB 3.81Å; Y19-N43 HydrophobicContact CD2-CB 4.05Å; Y19-N43 HydrophobicContact CE1-CB 3.57Å; Y19-N43 HydrophobicContact CE2-CB 3.82Å; Y19-N43 HydrophobicContact CG-CB 4.04Å; Y19-N43 PolarHBondContact OH-ND2 3.29Å; N43-L45 VanDerWaalsContact C-N 3.27Å; N43-L45 PolarHBondContact O-N 2.91Å; N43-F46 WeakPolarHBondContact O-CB 3.4Å; N43-F46 PolarHBondContact O-N 3.29Å; N43-R47 PolarHBondContact O-N 2.8Å; N43-R47 VanDerWaalsContact O-N 3.14Å
44R89.2Confident88Confident73 Ų7360.6 Ų60.628%0.27535%0.348SS..Hα-helixtrans-59.2-37.7-176.7-173.9-179.8178.9-162.4-2.8112.3L12 S42 R47 L48 E80 E82L12-R44 HydrophobicContact CD2-CB 4.15Å; L12-R44 HydrophobicContact CD2-CG 4.13Å; S42-R44 VanDerWaalsContact C-N 3.32Å; S42-R44 WeakPolarHBondContact OG-CB 3.3Å; S42-R44 PolarHBondContact OG-N 3.44Å; R44-R47 PolarHBondContact O-N 2.94Å; R44-L48 HydrophobicContact CG-CD1 4.19Å; R44-L48 HydrophobicContact CG-CG 4.41Å; R44-L48 WeakPolarHBondContact O-CG 3.32Å; R44-L48 PolarHBondContact O-N 3.12Å; R44-E80 WeakPolarHBondContact CD-O 3.3Å; R44-E82 IonicContact CZ-OE2 2.64Å; R44-E82 VanDerWaalsContact NH1-CB 3.32Å; R44-E82 IonicContact NH1-OE2 3.84Å; R44-E82 PolarHBondContact NH1-OE2 3.18Å
45L92.6Very high87.6Confident37 Ų3759.9 Ų59.919%0.19435%0.348CS..Hα-helixtrans-59.7-49.8176.4-178.857000111L12 I13 Q16 N43 R47 L48 V49L12-L45 HydrophobicContact CB-CB 4.17Å; L12-L45 HydrophobicContact CB-CD1 4.26Å; I13-L45 HydrophobicContact CB-CD2 4.48Å; I13-L45 HydrophobicContact CG1-CD2 3.9Å; Q16-L45 HydrophobicContact CB-CB 4.06Å; Q16-L45 HydrophobicContact CB-CD2 4Å; Q16-L45 HydrophobicContact CG-CB 4.33Å; Q16-L45 HydrophobicContact CG-CD2 4.3Å; N43-L45 VanDerWaalsContact C-N 3.27Å; N43-L45 PolarHBondContact O-N 2.91Å; L45-R47 VanDerWaalsContact C-N 3.27Å; L45-R47 PolarHBondContact O-N 3.35Å; L45-L48 PolarHBondContact O-N 3.17Å; L45-V49 HydrophobicContact CD1-CG2 4.29Å; L45-V49 WeakPolarHBondContact O-CG2 3.46Å; L45-V49 PolarHBondContact O-N 3.4Å
46F90.8Very high87.1Confident130 Ų13063.2 Ų63.257%0.5737%0.372SS*.Hα-helixtrans-56.7-40.9177.3178.4-103.2000112.3Q16 N43 V49 K50Q16-F46 VanDerWaalsContact OE1-N 3.15Å; N43-F46 WeakPolarHBondContact O-CB 3.4Å; N43-F46 PolarHBondContact O-N 3.29Å; F46-V49 PolarHBondContact O-N 3.38Å; F46-K50 WeakPolarHBondContact O-CB 3.49Å; F46-K50 PolarHBondContact O-N 3.41Å
47R85.9Confident86.1Confident108 Ų10865.5 Ų65.541%0.40837%0.373SS..Hα-helixtrans-66.1-45175.6-72.9-172177.5172.16.1113.4N43 R44 L45 V49 K50 L51 E80N43-R47 PolarHBondContact O-N 2.8Å; N43-R47 VanDerWaalsContact O-N 3.14Å; R44-R47 PolarHBondContact O-N 2.94Å; L45-R47 VanDerWaalsContact C-N 3.27Å; L45-R47 PolarHBondContact O-N 3.35Å; R47-V49 PolarHBondContact O-N 2.93Å; R47-K50 PolarHBondContact O-N 2.97Å; R47-K50 VanDerWaalsContact O-N 3.17Å; R47-L51 WeakPolarHBondContact O-CB 3.5Å; R47-L51 WeakPolarHBondContact O-CG 3.34Å; R47-L51 PolarHBondContact O-N 3.29Å; R47-E80 IonicContact CZ-OE1 3.36Å; R47-E80 IonicContact CZ-OE2 3.47Å; R47-E80 IonicContact NH1-OE1 2.66Å; R47-E80 PolarHBondContact NH1-OE1 3.36Å; R47-E80 IonicContact NH1-OE2 3.99Å; R47-E80 PolarHBondContact NH1-OE2 3.36Å; R47-E80 IonicContact NH2-OE1 3.3Å; R47-E80 PolarHBondContact NH2-OE1 2.89Å; R47-E80 IonicContact NH2-OE2 3.33Å; R47-E80 PolarHBondContact NH2-OE2 3.33Å
48L91.1Very high84.4Confident82 Ų8267 Ų6743%0.42937%0.374SS..Hα-helixtrans-60.2-39.6176.3-71.6171.8000110.9L12 R44 L45 G52L12-L48 HydrophobicContact CD1-CD1 3.87Å; R44-L48 HydrophobicContact CG-CD1 4.19Å; R44-L48 HydrophobicContact CG-CG 4.41Å; R44-L48 WeakPolarHBondContact O-CG 3.32Å; R44-L48 PolarHBondContact O-N 3.12Å; L45-L48 PolarHBondContact O-N 3.17Å; L48-G52 PolarHBondContact O-N 3.38Å
49V91.1Very high82.7Confident74 Ų7473.1 Ų73.145%0.44839%0.394SS..Hα-helixtrans-63.3-47.3173.3171.40000110.7L45 F46 R47 L51 G52 L53L45-V49 HydrophobicContact CD1-CG2 4.29Å; L45-V49 WeakPolarHBondContact O-CG2 3.46Å; L45-V49 PolarHBondContact O-N 3.4Å; F46-V49 PolarHBondContact O-N 3.38Å; R47-V49 PolarHBondContact O-N 2.93Å; V49-L51 PolarHBondContact O-N 2.98Å; V49-G52 PolarHBondContact O-N 2.95Å; V49-L53 HydrophobicContact CG1-CD1 3.91Å; V49-L53 HydrophobicContact CG1-CG 4.33Å; V49-L53 WeakPolarHBondContact O-CB 3.33Å; V49-L53 VanDerWaalsContact O-CG 3.29Å; V49-L53 WeakPolarHBondContact O-CG 3.46Å; V49-L53 PolarHBondContact O-N 3.41Å
50K87.9Confident80.5Confident116 Ų11679.9 Ų79.950%0.50442%0.423SS..Hα-helixtrans-60.3-43.9177.8-170.9-179.3179.4-176.60112.4F46 R47 L53 S54F46-K50 WeakPolarHBondContact O-CB 3.49Å; F46-K50 PolarHBondContact O-N 3.41Å; R47-K50 PolarHBondContact O-N 2.97Å; R47-K50 VanDerWaalsContact O-N 3.17Å; K50-L53 PolarHBondContact O-N 3.19Å; K50-S54 PolarHBondContact O-N 3.38Å; K50-S54 PolarHBondContact O-OG 2.82Å
51L88.3Confident78.1Confident110 Ų11087.3 Ų87.358%0.57645%0.454SS*.Hα-helixtrans-66.8-38.3176.6-73.5171.6000112.1R47 V49 S54 A55R47-L51 WeakPolarHBondContact O-CB 3.5Å; R47-L51 WeakPolarHBondContact O-CG 3.34Å; R47-L51 PolarHBondContact O-N 3.29Å; V49-L51 PolarHBondContact O-N 2.98Å; L51-S54 WeakPolarHBondContact CA-OG 3.4Å; L51-S54 PolarHBondContact O-OG 3.29Å; L51-A55 WeakPolarHBondContact O-CB 3.11Å; L51-A55 PolarHBondContact O-N 3.16Å
52G87.7Confident75.5Confident42 Ų4296.3 Ų96.343%0.43349%0.492SS..Hα-helixtrans-66-40.5174.400000112.1L48 V49 A55 S56L48-G52 PolarHBondContact O-N 3.38Å; V49-G52 PolarHBondContact O-N 2.95Å; G52-A55 PolarHBondContact O-N 3.44Å; G52-S56 WeakPolarHBondContact O-CB 3.42Å; G52-S56 PolarHBondContact O-N 3.43Å; G52-S56 PolarHBondContact O-OG 2.87Å
53L88.3Confident72.8Confident90 Ų90100.8 Ų100.847%0.47152%0.523SS..Hα-helixtrans-65.3-48.3174.4-71.9172.8000110.8V49 K50 A55 S56 E57V49-L53 HydrophobicContact CG1-CD1 3.91Å; V49-L53 HydrophobicContact CG1-CG 4.33Å; V49-L53 WeakPolarHBondContact O-CB 3.33Å; V49-L53 VanDerWaalsContact O-CG 3.29Å; V49-L53 WeakPolarHBondContact O-CG 3.46Å; V49-L53 PolarHBondContact O-N 3.41Å; K50-L53 PolarHBondContact O-N 3.19Å; L53-A55 VanDerWaalsContact C-N 3.34Å; L53-A55 PolarHBondContact O-N 3.2Å; L53-S56 WeakPolarHBondContact CA-OG 3.42Å; L53-S56 CarbonylContact O-C 3.48Å; L53-S56 WeakPolarHBondContact O-CA 3.43Å; L53-S56 PolarHBondContact O-N 3.44Å; L53-S56 PolarHBondContact O-OG 3.29Å; L53-E57 WeakPolarHBondContact O-CB 3.38Å; L53-E57 VanDerWaalsContact O-CG 3.26Å; L53-E57 WeakPolarHBondContact O-CG 3.3Å; L53-E57 PolarHBondContact O-N 2.88Å
54S85.4Confident69.9Low39 Ų39104 Ų10427%0.27356%0.561SS.*Hα-helixtrans-62.9-39.1175.565.60000111.8K50 L51 S56 E57 D58K50-S54 PolarHBondContact O-N 3.38Å; K50-S54 PolarHBondContact O-OG 2.82Å; L51-S54 WeakPolarHBondContact CA-OG 3.4Å; L51-S54 PolarHBondContact O-OG 3.29Å; S54-S56 VanDerWaalsContact C-N 3.27Å; S54-S56 PolarHBondContact O-N 3.23Å; S54-E57 CarbonylContact O-C 3.51Å; S54-E57 PolarHBondContact O-N 3.44Å; S54-E57 VanDerWaalsContact O-N 3.13Å; S54-D58 WeakPolarHBondContact O-CA 3.47Å; S54-D58 WeakPolarHBondContact O-CB 3.35Å; S54-D58 VanDerWaalsContact O-CG 3.27Å; S54-D58 PolarHBondContact O-N 3.26Å
55A81.7Confident67.3Low77 Ų77105.4 Ų105.464%0.63658%0.577SS**Hα-helixtrans-68.2-26174.700000113.1L51 G52 L53L51-A55 WeakPolarHBondContact O-CB 3.11Å; L51-A55 PolarHBondContact O-N 3.16Å; G52-A55 PolarHBondContact O-N 3.44Å; L53-A55 VanDerWaalsContact C-N 3.34Å; L53-A55 PolarHBondContact O-N 3.2Å
56S77Confident64.2Low91 Ų91111.7 Ų111.764%0.63661%0.609SS**Hα-helixtrans-80.4-22.217172.20000113.3G52 L53 S54G52-S56 WeakPolarHBondContact O-CB 3.42Å; G52-S56 PolarHBondContact O-N 3.43Å; G52-S56 PolarHBondContact O-OG 2.87Å; L53-S56 WeakPolarHBondContact CA-OG 3.42Å; L53-S56 CarbonylContact O-C 3.48Å; L53-S56 WeakPolarHBondContact O-CA 3.43Å; L53-S56 PolarHBondContact O-N 3.44Å; L53-S56 PolarHBondContact O-OG 3.29Å; S54-S56 VanDerWaalsContact C-N 3.27Å; S54-S56 PolarHBondContact O-N 3.23Å
57E63.7Low61.3Low135 Ų135113.2 Ų113.263%0.63162%0.618SS**Hα-helixtrans-98.3-21.8-179.1-70.8174.8171.500112.8L53 S54 E59 H60L53-E57 WeakPolarHBondContact O-CB 3.38Å; L53-E57 VanDerWaalsContact O-CG 3.26Å; L53-E57 WeakPolarHBondContact O-CG 3.3Å; L53-E57 PolarHBondContact O-N 2.88Å; S54-E57 CarbonylContact O-C 3.51Å; S54-E57 PolarHBondContact O-N 3.44Å; S54-E57 VanDerWaalsContact O-N 3.13Å; E57-E59 PolarHBondContact O-N 3.1Å; E57-H60 PolarHBondContact O-N 3.12Å; E57-H60 VanDerWaalsContact O-N 3.08Å
58D48.6Very low58.7Low77 Ų77111.8 Ų111.841%0.41264%0.637SS.*THydrogen-bonded Turntrans-79.553.2-179-83.2-38.6000112.5S54 H60 E61S54-D58 WeakPolarHBondContact O-CA 3.47Å; S54-D58 WeakPolarHBondContact O-CB 3.35Å; S54-D58 VanDerWaalsContact O-CG 3.27Å; S54-D58 PolarHBondContact O-N 3.26Å; D58-H60 VanDerWaalsContact C-N 3.32Å; D58-E61 PolarHBondContact OD1-N 3.38Å
59E48Very low55.8Low185 Ų185116.5 Ų116.586%0.86466%0.657SS**THydrogen-bonded Turn-75.9-14.1123.3-88.4-157.6157.400112.9E57E57-E59 PolarHBondContact O-N 3.1Å
60H39Very low52.9Low157 Ų157117.6 Ų117.673%0.72767%0.667SS**SBendtrans-151.3119.6169.4-85.4-71.1000116.8E57 D58E57-H60 PolarHBondContact O-N 3.12Å; E57-H60 VanDerWaalsContact O-N 3.08Å; D58-H60 VanDerWaalsContact C-N 3.32Å
61E36.1Very low50.3Low172 Ų172118.1 Ų118.180%0.80467%0.674SS**  trans72.9115.3147.9-72.4-172159.500122.3D58D58-E61 PolarHBondContact OD1-N 3.38Å
62K34.5Very low47.5Very low198 Ų198116.4 Ų116.486%0.86168%0.676SS**  trans-70126.3173.8-63.6175.5177.6179.60113
63S33.3Very low44.9Very low106 Ų106121 Ų12174%0.74170%0.698SS**  trans-106.9128.2165.159.80000111.6
64G28.6Very low42.9Very low85 Ų85119.6 Ų119.688%0.87671%0.706SS**  trans-67.4133.9-174.800000114.5
65V32.5Very low41.7Very low102 Ų102122 Ų12262%0.61872%0.719SS**  trans-108138.8162.71790000106.9E67V65-E67 PolarHBondContact O-N 3.31Å
66I27.8Very low41.4Very low170 Ų170118.6 Ų118.687%0.87269%0.691SS**  trans-68.595.6174.5-59.9173.1000107.5
67E29.8Very low41.8Very low161 Ų161114.2 Ų114.275%0.75266%0.661SS**  trans-79.4117.4168.6-70.7-174.8164.800108.7V65 E69V65-E67 PolarHBondContact O-N 3.31Å; E67-E69 PolarHBondContact O-N 3.46Å; E67-E69 VanDerWaalsContact O-N 3.1Å
68G32.4Very low42.8Very low78 Ų78108.5 Ų108.580%0.80463%0.634SS**  trans-72.495164.600000109.2S70G68-S70 PolarHBondContact O-N 2.94Å
69E29.1Very low44.5Very low182 Ų182105.4 Ų105.485%0.8562%0.618SS**  trans-70.9107.5167.4-75.3-175.8148.300110.3E67E67-E69 PolarHBondContact O-N 3.46Å; E67-E69 VanDerWaalsContact O-N 3.1Å
70S31.4Very low45.9Very low96 Ų9697.8 Ų97.867%0.67158%0.582SS**  trans-177.5101.1137.563.90000109.2G68G68-S70 PolarHBondContact O-N 2.94Å
71I32.1Very low47.5Very low127 Ų12794.4 Ų94.465%0.65157%0.572SS**  trans-118.6111.4170.1-61.5176.7000107.9T75I71-T75 HydrophobicContact CG2-CG2 3.91Å
72A30.4Very low48.7Very low75 Ų7588.8 Ų88.862%0.6255%0.546SS*.  trans-89.8162.5166.700000110.4
73P32.1Very low49.8Very low138 Ų13881.7 Ų81.790%0.89652%0.521SS*.SBendtrans-66137.9-170-15.629.3000113.1
74G48Very low50.5Low61 Ų6185.9 Ų85.963%0.62953%0.529SS*.SBendtrans94.167.6-17300000111G76G74-G76 PolarHBondContact O-N 3.02Å; G74-G76 VanDerWaalsContact O-N 3.07Å
75T59.9Low51.5Low89 Ų8985.6 Ų85.655%0.54651%0.514SS..  trans-60.6111.6-177.956.10000108.2I71I71-T75 HydrophobicContact CG2-CG2 3.91Å
76G75.4Confident52.5Low5 Ų585.3 Ų85.35%0.05252%0.516CS..  trans-58.9-157.1173.600000112.2G74 D78 E363G74-G76 PolarHBondContact O-N 3.02Å; G74-G76 VanDerWaalsContact O-N 3.07Å; G76-D78 PolarHBondContact O-N 3.36Å; G76-E363 VanDerWaalsContact CA-OE2 3.25Å; G76-E363 WeakPolarHBondContact CA-OE2 3.47Å
77I85Confident54.2Low0 Ų079.5 Ų79.50%049%0.489CS..SBendtrans-60.6113.8178.9-174.5175.6000109.9L79 N315 Y318 L330 F359 E363 S381 R382I77-L79 HydrophobicContact CD1-CD2 4.2Å; I77-L79 HydrophobicContact CD1-CG 4.48Å; I77-L79 HydrophobicContact CG1-CD2 4.19Å; I77-L79 HydrophobicContact CG1-CG 4.36Å; I77-N315 PolarHBondContact O-ND2 3Å; I77-Y318 HydrophobicContact CG2-CD2 4.09Å; I77-Y318 WeakPolarHBondContact O-CE2 3.21Å; I77-L330 HydrophobicContact CD1-CD1 4.43Å; I77-L330 HydrophobicContact CD1-CD2 3.56Å; I77-F359 HydrophobicContact CD1-CE1 4.4Å; I77-F359 HydrophobicContact CG2-CE1 4.07Å; I77-F359 HydrophobicContact CG2-CZ 3.98Å; I77-E363 HydrophobicContact CB-CB 4.13Å; I77-E363 HydrophobicContact CG2-CB 4.26Å; I77-E363 PolarHBondContact N-OE2 3.28Å; I77-S381 WeakPolarHBondContact CD1-O 3.34Å; I77-R382 HydrophobicContact CG1-CG 4.43Å
78D84.9Confident56Low14 Ų1479.9 Ų79.98%0.07549%0.493CS..  trans-132.4106.7171.5-162.1-24.8000107.9G76 E80 K317G76-D78 PolarHBondContact O-N 3.36Å; D78-E80 PolarHBondContact O-N 2.83Å; D78-E80 WeakPolarHBondContact OD1-CB 3.48Å; D78-E80 WeakPolarHBondContact OD1-CG 3.29Å; D78-E80 PolarHBondContact OD1-N 2.8Å; D78-K317 IonicContact OD1-NZ 2.78Å; D78-K317 IonicContact OD2-NZ 2.73Å; D78-K317 PolarHBondContact OD2-NZ 3.43Å
79L84.9Confident58.4Low12 Ų1276.4 Ų76.46%0.06346%0.456CS..THydrogen-bonded Turntrans-76.8-5.9-178.4-60.5174.8000111.8P41 S42 I77 Y318 L330 L339 I340 R382P41-L79 HydrophobicContact CG-CD1 4.4Å; P41-L79 WeakPolarHBondContact O-CB 3.29Å; S42-L79 WeakPolarHBondContact CB-O 3.3Å; S42-L79 PolarHBondContact OG-O 2.93Å; I77-L79 HydrophobicContact CD1-CD2 4.2Å; I77-L79 HydrophobicContact CD1-CG 4.48Å; I77-L79 HydrophobicContact CG1-CD2 4.19Å; I77-L79 HydrophobicContact CG1-CG 4.36Å; L79-Y318 WeakPolarHBondContact CB-OH 3.44Å; L79-Y318 HydrophobicContact CD1-CE1 3.97Å; L79-Y318 HydrophobicContact CG-CE1 4.4Å; L79-Y318 HydrophobicContact CG-CE2 4.49Å; L79-Y318 PolarHBondContact N-OH 2.96Å; L79-L330 HydrophobicContact CD1-CD2 3.94Å; L79-L339 HydrophobicContact CD1-CD1 3.5Å; L79-I340 HydrophobicContact CD1-CD1 4.46Å; L79-R382 HydrophobicContact CD2-CB 3.97Å; L79-R382 HydrophobicContact CD2-CG 4.01Å
80E76.3Confident61.2Low25 Ų2568.5 Ų68.512%0.11742%0.421CS..THydrogen-bonded Turntrans-85.8-15.9180-53.6171.2167.200112.2R44 R47 D78 K317R44-E80 WeakPolarHBondContact CD-O 3.3Å; R47-E80 IonicContact CZ-OE1 3.36Å; R47-E80 IonicContact CZ-OE2 3.47Å; R47-E80 IonicContact NH1-OE1 2.66Å; R47-E80 PolarHBondContact NH1-OE1 3.36Å; R47-E80 IonicContact NH1-OE2 3.99Å; R47-E80 PolarHBondContact NH1-OE2 3.36Å; R47-E80 IonicContact NH2-OE1 3.3Å; R47-E80 PolarHBondContact NH2-OE1 2.89Å; R47-E80 IonicContact NH2-OE2 3.33Å; R47-E80 PolarHBondContact NH2-OE2 3.33Å; D78-E80 PolarHBondContact O-N 2.83Å; D78-E80 WeakPolarHBondContact OD1-CB 3.48Å; D78-E80 WeakPolarHBondContact OD1-CG 3.29Å; D78-E80 PolarHBondContact OD1-N 2.8Å; E80-K317 IonicContact OE1-NZ 2.75Å; E80-K317 IonicContact OE2-NZ 3.53Å; E80-K317 PolarHBondContact OE2-NZ 3.21Å
81V71.9Confident64Low86 Ų8667 Ų6752%0.52140%0.403SS..SBendtrans-107.2128.8178.7-175.80000109.1S83V81-S83 PolarHBondContact O-N 3.1Å; V81-S83 VanDerWaalsContact O-N 3.1Å
82E62.4Low66.7Low55 Ų5561 Ų6126%0.25737%0.373SS..  trans-69.3109165.8-81.6175.9153.900108.6L8 R44 E84L8-E82 VanDerWaalsContact CD1-CD 3.41Å; L8-E82 WeakPolarHBondContact CD1-OE1 3.4Å; L8-E82 WeakPolarHBondContact CD1-OE2 3.39Å; R44-E82 IonicContact CZ-OE2 2.64Å; R44-E82 VanDerWaalsContact NH1-CB 3.32Å; R44-E82 IonicContact NH1-OE2 3.84Å; R44-E82 PolarHBondContact NH1-OE2 3.18Å; E82-E84 PolarHBondContact O-N 3.28Å; E82-E84 VanDerWaalsContact O-N 3.14Å
83S57.2Low69.7Low48 Ų4858.1 Ų58.134%0.33635%0.349SS..  trans-72.3101.7164.854.90000108.3V81 S85V81-S83 PolarHBondContact O-N 3.1Å; V81-S83 VanDerWaalsContact O-N 3.1Å; S83-S85 PolarHBondContact O-N 3.31Å
84E47.8Very low72.6Confident195 Ų19556 Ų5691%0.91133%0.329SS*.  trans-70-6.4161.2-71.7-169.315900111.7E82E82-E84 PolarHBondContact O-N 3.28Å; E82-E84 VanDerWaalsContact O-N 3.14Å
85S50.9Low74.8Confident79 Ų7953.6 Ų53.655%0.55230%0.301SS*.SBendtrans-87.8120.8-170.2570000112.9S83 T87S83-S85 PolarHBondContact O-N 3.31Å; S85-T87 PolarHBondContact O-N 3.47Å
86S53.7Low76.5Confident95 Ų9553.2 Ų53.266%0.66429%0.294SS*.  trans-33.4125.3150.255.80000110.7M88S86-M88 PolarHBondContact O-N 2.73Å; S86-M88 VanDerWaalsContact O-N 3.11Å
87T62Low77.4Confident49 Ų4955 Ų5530%0.30130%0.303SS..  trans-53.6120.4172.849.10000108.8S85 A89 D364 Y365S85-T87 PolarHBondContact O-N 3.47Å; T87-A89 PolarHBondContact O-N 3.44Å; T87-D364 HydrophobicContact CG2-CB 3.72Å; T87-Y365 PolarHBondContact OG1-OH 3.02Å; T87-Y365 VanDerWaalsContact OG1-OH 3.08Å
88M69.1Low77.9Confident169 Ų16955.7 Ų55.783%0.83331%0.308SS*.SBendtrans-73.5-21.7174.7-70.5-66.8-72.200110.7S86S86-M88 PolarHBondContact O-N 2.73Å; S86-M88 VanDerWaalsContact O-N 3.11Å
89A82.8Confident78.4Confident5 Ų556.7 Ų56.74%0.04131%0.311CS..SBendtrans-77.3139.6177.300000111.9T87 N360 T362 Y365T87-A89 PolarHBondContact O-N 3.44Å; A89-N360 WeakPolarHBondContact CB-ND2 3.47Å; A89-T362 HydrophobicContact CB-CG2 4.11Å; A89-T362 VanDerWaalsContact CB-OG1 3.24Å; A89-T362 WeakPolarHBondContact CB-OG1 3.4Å; A89-Y365 HydrophobicContact CB-CD2 4.4Å; A89-Y365 HydrophobicContact CB-CE2 4.33Å
90P87Confident79Confident15 Ų1558.6 Ų58.610%0.09732%0.323CS..PPolyproline II helixtrans-68.5146.7172.132.3-38.7000111.4L94 Y95 A408 K424P90-L94 HydrophobicContact CB-CB 4.44Å; P90-L94 HydrophobicContact CB-CD1 4.04Å; P90-Y95 HydrophobicContact CB-CE2 4.4Å; P90-Y95 HydrophobicContact CG-CE2 3.81Å; P90-A408 HydrophobicContact CG-CB 3.73Å; P90-K424 HydrophobicContact CB-CB 4.27Å; P90-K424 HydrophobicContact CB-CD 3.65Å; P90-K424 HydrophobicContact CB-CG 3.62Å; P90-K424 HydrophobicContact CG-CB 3.81Å; P90-K424 HydrophobicContact CG-CD 3.67Å; P90-K424 HydrophobicContact CG-CG 3.68Å
91E89.5Confident80.1Confident64 Ų6457.6 Ų57.630%0.29932%0.319SS..PPolyproline II helixtrans-55.8145.8165.3-73.2178.2-140.200111.4A93 L94 Y95E91-A93 PolarHBondContact O-N 2.96Å; E91-A93 VanDerWaalsContact O-N 3.12Å; E91-L94 HydrophobicContact CB-CD1 4.5Å; E91-L94 HydrophobicContact CB-CG 4.48Å; E91-L94 WeakPolarHBondContact O-CB 3.33Å; E91-L94 PolarHBondContact O-N 3.12Å; E91-Y95 WeakPolarHBondContact O-CD2 3.11Å
92A89.9Confident81.3Confident2 Ų256.3 Ų56.32%0.01732%0.317CS..G310 helixtrans-55.4-33.1178.700000113.1L94 Y95 L367 L376 C378 L390A92-L94 PolarHBondContact O-N 3.41Å; A92-L94 VanDerWaalsContact O-N 3.12Å; A92-Y95 WeakPolarHBondContact O-CB 2.99Å; A92-Y95 VanDerWaalsContact O-CD2 3.23Å; A92-Y95 WeakPolarHBondContact O-CD2 3.41Å; A92-Y95 PolarHBondContact O-N 3.2Å; A92-Y95 VanDerWaalsContact O-N 3.08Å; A92-L367 HydrophobicContact CB-CD2 3.78Å; A92-L376 HydrophobicContact CB-CD2 4.05Å; A92-C378 HydrophobicContact CB-CB 3.84Å; A92-L390 WeakPolarHBondContact O-CD2 3.21Å
93A92.6Very high83Confident15 Ų1554.3 Ų54.312%0.12431%0.308CS..G310 helixtrans-68.8-6.9179.800000114.9E91 R388E91-A93 PolarHBondContact O-N 2.96Å; E91-A93 VanDerWaalsContact O-N 3.12Å; A93-R388 HydrophobicContact CB-CB 3.79Å; A93-R388 HydrophobicContact CB-CG 3.78Å; A93-R388 VanDerWaalsContact CB-CZ 3.5Å; A93-R388 PolarHBondContact O-NH2 2.96Å
94L92.8Very high85Confident92 Ų9260.5 Ų60.548%0.48233%0.329SS..G310 helixtrans-91.5-4.2173.2-59.8174.2000113P90 E91 A92 K424P90-L94 HydrophobicContact CB-CB 4.44Å; P90-L94 HydrophobicContact CB-CD1 4.04Å; E91-L94 HydrophobicContact CB-CD1 4.5Å; E91-L94 HydrophobicContact CB-CG 4.48Å; E91-L94 WeakPolarHBondContact O-CB 3.33Å; E91-L94 PolarHBondContact O-N 3.12Å; A92-L94 PolarHBondContact O-N 3.41Å; A92-L94 VanDerWaalsContact O-N 3.12Å; L94-K424 HydrophobicContact CB-CG 4.16Å
95Y95.5Very high87.4Confident11 Ų1152.2 Ų52.24%0.04329%0.293CS..  trans-80143178.8-70.6-123.6000109.7P90 E91 A92 H403 A408 F410 W422 K424P90-Y95 HydrophobicContact CB-CE2 4.4Å; P90-Y95 HydrophobicContact CG-CE2 3.81Å; E91-Y95 WeakPolarHBondContact O-CD2 3.11Å; A92-Y95 WeakPolarHBondContact O-CB 2.99Å; A92-Y95 VanDerWaalsContact O-CD2 3.23Å; A92-Y95 WeakPolarHBondContact O-CD2 3.41Å; A92-Y95 PolarHBondContact O-N 3.2Å; A92-Y95 VanDerWaalsContact O-N 3.08Å; Y95-H403 PolarHBondContact OH-NE2 3.11Å; Y95-A408 HydrophobicContact CE1-CB 4.25Å; Y95-A408 WeakPolarHBondContact CE1-O 3.36Å; Y95-A408 WeakPolarHBondContact OH-CA 3.44Å; Y95-A408 WeakPolarHBondContact OH-CB 3.34Å; Y95-F410 AromaticContact CD1-CD1 3.46Å; Y95-F410 HydrophobicContact CD1-CD1 3.46Å; Y95-F410 VanDerWaalsContact CD1-CD1 3.46Å; Y95-F410 AromaticContact CD1-CE1 3.35Å; Y95-F410 HydrophobicContact CD1-CE1 3.35Å; Y95-F410 AromaticContact CE1-CD1 3.63Å; Y95-F410 HydrophobicContact CE1-CD1 3.63Å; Y95-F410 AromaticContact CE1-CE1 3.94Å; Y95-F410 HydrophobicContact CE1-CE1 3.94Å; Y95-F410 HydrophobicContact CG-CD1 4.24Å; Y95-F410 AromaticContact CG-CE1 3.68Å; Y95-F410 HydrophobicContact CG-CE1 3.68Å; Y95-W422 HydrophobicContact CD1-CB 4.39Å; Y95-K424 HydrophobicContact CD2-CB 4.16Å; Y95-K424 HydrophobicContact CE2-CB 4.26Å; Y95-K424 HydrophobicContact CG-CB 4.3Å
96E94.8Very high89.6Confident82 Ų8249 Ų4938%0.38327%0.271SS..EExtended strand (participates in β ladder)trans-119.9154175.253.2168.1-12500110.8C98 W422 Y423 R425E96-C98 PolarHBondContact O-N 2.99Å; E96-W422 CarbonylContact O-C 3.6Å; E96-W422 WeakPolarHBondContact O-CA 3.49Å; E96-Y423 WeakPolarHBondContact CG-O 3.49Å; E96-Y423 PolarHBondContact N-O 3.42Å; E96-Y423 PolarHBondContact O-N 3.06Å; E96-R425 IonicContact OE1-CZ 2.74Å; E96-R425 IonicContact OE1-NE 3.24Å; E96-R425 PolarHBondContact OE1-NE 3.11Å; E96-R425 IonicContact OE1-NH2 3.42Å; E96-R425 PolarHBondContact OE1-NH2 3.11Å; E96-R425 IonicContact OE2-NE 3.76Å
97T95.2Very high91.8Very high42 Ų4244.4 Ų44.426%0.25824%0.239SC..EExtended strand (participates in β ladder)trans-72.4115.6171.8-57.40000108.9V100 R420 W422T97-V100 HydrophobicContact CG2-CG2 3.65Å; T97-R420 HydrophobicContact CG2-CB 4.35Å; T97-W422 WeakPolarHBondContact OG1-CH2 3.45Å; T97-W422 VanDerWaalsContact OG1-CZ2 3.25Å; T97-W422 WeakPolarHBondContact OG1-CZ2 3.39Å; T97-W422 VanDerWaalsContact OG1-CZ3 3.22Å; T97-W422 WeakPolarHBondContact OG1-CZ3 3.47Å
98C94.1Very high93.5Very high14 Ų1444.4 Ų44.410%0.09523%0.234CC..EExtended strand (participates in β ladder)trans-96.9-32.6177.7-63.90000112.9E96 L137 S140 F421E96-C98 PolarHBondContact O-N 2.99Å; C98-L137 HydrophobicContact CB-CD2 4.49Å; C98-S140 WeakPolarHBondContact O-CB 3.44Å; C98-F421 HydrophobicContact CB-CD1 4.07Å; C98-F421 HydrophobicContact CB-CE1 4.45Å; C98-F421 PolarHBondContact N-O 3.22Å
99Y96.7Very high94.9Very high35 Ų3536.5 Ų36.514%0.13720%0.196CC..EExtended strand (participates in β ladder)trans-148.5148.3-179.5-173.4-102.9000111.7L131 M136 K139 P160 F421Y99-L131 HydrophobicContact CD1-CD2 4.06Å; Y99-L131 HydrophobicContact CE1-CD2 3.66Å; Y99-M136 HydrophobicContact CD1-CB 4.48Å; Y99-M136 HydrophobicContact CD1-CG 3.59Å; Y99-M136 HydrophobicContact CD1-SD 3.57Å; Y99-M136 VanDerWaalsContact CD1-SD 3.57Å; Y99-M136 HydrophobicContact CE1-CG 4.24Å; Y99-M136 HydrophobicContact CE1-SD 4.39Å; Y99-M136 HydrophobicContact CG-CB 4.16Å; Y99-M136 HydrophobicContact CG-CG 3.74Å; Y99-M136 HydrophobicContact CG-SD 4.12Å; Y99-K139 HydrophobicContact CD2-CG 4.42Å; Y99-K139 HydrophobicContact CE2-CG 4.34Å; Y99-P160 HydrophobicContact CD2-CG 4.18Å; Y99-P160 HydrophobicContact CE1-CB 4.06Å; Y99-P160 HydrophobicContact CE1-CG 4.49Å; Y99-P160 HydrophobicContact CE2-CB 4.17Å; Y99-P160 HydrophobicContact CE2-CG 3.71Å; Y99-F421 PolarHBondContact N-O 3.03Å; Y99-F421 PolarHBondContact O-N 3.12Å
100V97.7Very high95.6Very high52 Ų5236.8 Ų36.832%0.31520%0.198SC..EExtended strand (participates in β ladder)trans-131.1124.8176.8-173.30000108.9T97 R418 A419 R420T97-V100 HydrophobicContact CG2-CG2 3.65Å; V100-R418 HydrophobicContact CG1-CB 4.04Å; V100-R418 HydrophobicContact CG1-CG 4.2Å; V100-A419 WeakPolarHBondContact CA-O 3.44Å; V100-R420 HydrophobicContact CG1-CG 4.15Å; V100-R420 HydrophobicContact CG2-CG 4.02Å
101T97.7Very high96.2Very high5 Ų537 Ų373%0.03120%0.199CC..EExtended strand (participates in β ladder)trans-110.3143.6169.9-170.70000109.7K129 L131 R418 A419T101-K129 WeakPolarHBondContact OG1-CD 3.47Å; T101-K129 PolarHBondContact OG1-NZ 2.82Å; T101-L131 HydrophobicContact CG2-CD1 4.43Å; T101-L131 HydrophobicContact CG2-CD2 3.86Å; T101-R418 WeakPolarHBondContact O-CA 3.35Å; T101-A419 HydrophobicContact CG2-CB 3.76Å; T101-A419 PolarHBondContact N-O 3.19Å; T101-A419 PolarHBondContact O-N 3Å
102A98Very high96.6Very high58 Ų5834.6 Ų34.648%0.47919%0.188SC..EExtended strand (participates in β ladder)trans-110.3139.6178.200000110.8K129 N417A102-K129 PolarHBondContact O-NZ 2.74Å; A102-N417 WeakPolarHBondContact CA-O 3.22Å
103H98.5Very high97Very high14 Ų1435.2 Ų35.27%0.06519%0.191CC..  trans-100.9171.1163.5-71.4-96.9000109.5A105 T121 S123 D125 S127 N417H103-A105 VanDerWaalsContact C-N 3.29Å; H103-A105 VanDerWaalsContact CB-O 3.32Å; H103-A105 WeakPolarHBondContact CB-O 3.37Å; H103-T121 PolarHBondContact NE2-OG1 2.84Å; H103-S123 WeakPolarHBondContact CB-OG 3.35Å; H103-S123 VanDerWaalsContact CG-CB 3.48Å; H103-S123 VanDerWaalsContact ND1-CB 3.3Å; H103-S123 WeakPolarHBondContact ND1-CB 3.1Å; H103-D125 IonicContact ND1-OD1 3.82Å; H103-S127 PolarHBondContact ND1-OG 2.95Å; H103-N417 PolarHBondContact N-O 3.23Å
104K98.2Very high97.2Very high178 Ų17837.2 Ų37.277%0.77420%0.204SC*.SBendtrans-78.4-17175.6-62.9-179179.2179.50112.6D125K104-D125 HydrophobicContact CB-CB 3.97Å; K104-D125 WeakPolarHBondContact CB-OD2 3.2Å; K104-D125 PolarHBondContact N-OD2 2.86Å
105A98.4Very high97.4Very high21 Ų2134.8 Ų34.817%0.17419%0.193CC..SBendtrans-144.4-178.6174.600000110.7H103 C107 S123 H124 D125 N417H103-A105 VanDerWaalsContact C-N 3.29Å; H103-A105 VanDerWaalsContact CB-O 3.32Å; H103-A105 WeakPolarHBondContact CB-O 3.37Å; A105-C107 PolarHBondContact O-N 2.78Å; A105-S123 PolarHBondContact O-OG 2.91Å; A105-H124 HydrophobicContact CB-CB 3.97Å; A105-D125 HydrophobicContact CB-CB 3.88Å; A105-N417 VanDerWaalsContact C-CG 3.42Å; A105-N417 WeakPolarHBondContact CA-OD1 3.38Å
106A98.3Very high97.4Very high10 Ų1034.4 Ų34.48%0.08319%0.193CC..  trans-48.1133.8-172.900000113.1R108 S123 H124 D415 N417A106-R108 HydrophobicContact CB-CG 4.36Å; A106-S123 WeakPolarHBondContact O-CA 3.33Å; A106-S123 WeakPolarHBondContact O-CB 3.48Å; A106-S123 PolarHBondContact O-OG 2.83Å; A106-H124 HydrophobicContact CB-CB 4.23Å; A106-H124 PolarHBondContact O-N 3.37Å; A106-D415 HydrophobicContact CB-CB 4.38Å; A106-D415 WeakPolarHBondContact CB-OD1 3.5Å; A106-N417 WeakPolarHBondContact CA-OD1 3.36Å; A106-N417 PolarHBondContact N-OD1 3.2Å
107C98.2Very high97.6Very high0 Ų036.5 Ų36.50%020%0.202CC..EExtended strand (participates in β ladder)trans-85.8122.7176-164.90000109.5A105 C413 S414A105-C107 PolarHBondContact O-N 2.78Å; C107-C413 HydrophobicContact CB-CB 3.77Å; C107-C413 VanDerWaalsContact SG-CB 3.59Å; C107-C413 PolarHBondContact SG-SG 3.25Å; C107-S414 PolarHBondContact N-O 2.96Å
108R98Very high97.7Very high48 Ų4835.6 Ų35.618%0.18120%0.196CC..EExtended strand (participates in β ladder)trans-121.3-19.9-161.9-69.1-67.7176.7115-12.9115A106 G122 H124 E171 D415A106-R108 HydrophobicContact CB-CG 4.36Å; R108-G122 PolarHBondContact N-O 2.9Å; R108-H124 HydrophobicContact CG-CB 4.48Å; R108-E171 HydrophobicContact CB-CG 4.47Å; R108-E171 WeakPolarHBondContact CD-OE1 3.42Å; R108-E171 HydrophobicContact CG-CG 4.2Å; R108-E171 VanDerWaalsContact CG-OE1 3.29Å; R108-E171 WeakPolarHBondContact CG-OE1 3.4Å; R108-E171 IonicContact CZ-OE1 2.9Å; R108-E171 IonicContact NE-OE1 3.16Å; R108-E171 IonicContact NH1-OE1 2.77Å; R108-E171 PolarHBondContact NH1-OE1 2.87Å; R108-E171 IonicContact NH1-OE2 3.7Å; R108-D415 IonicContact CZ-OD1 2.96Å; R108-D415 VanDerWaalsContact CZ-OD1 3.27Å; R108-D415 IonicContact NE-OD1 3.71Å; R108-D415 PolarHBondContact NE-OD1 2.75Å; R108-D415 IonicContact NH2-OD1 3.99Å; R108-D415 PolarHBondContact NH2-OD1 3.24Å; R108-D415 IonicContact NH2-OD2 3.19Å; R108-D415 PolarHBondContact NH2-OD2 3Å
109A98.3Very high98Very high4 Ų435 Ų353%0.03319%0.192CC..EExtended strand (participates in β ladder)trans-139.9148.3179.100000110.5T121 G122 V175A109-T121 CarbonylContact O-C 3.49Å; A109-T121 VanDerWaalsContact O-CA 3.26Å; A109-T121 WeakPolarHBondContact O-CA 3.09Å; A109-G122 PolarHBondContact N-O 3.01Å; A109-G122 PolarHBondContact O-N 2.84Å; A109-V175 HydrophobicContact CB-CG1 4.48Å; A109-V175 HydrophobicContact CB-CG2 4.14Å
110A98.6Very high98.1Very high10 Ų1033.3 Ų33.38%0.08319%0.185CC..EExtended strand (participates in β ladder)trans-147.9153.9163.800000110.1A120 T121 C400 V402 M411A110-A120 CarbonylContact C-O 3.52Å; A110-A120 WeakPolarHBondContact CA-O 3.49Å; A110-A120 WeakPolarHBondContact CB-O 3.19Å; A110-T121 HydrophobicContact CB-CG2 4.28Å; A110-C400 PolarHBondContact N-SG 3.33Å; A110-V402 HydrophobicContact CB-CG2 3.67Å; A110-V402 WeakPolarHBondContact O-CG1 3.23Å; A110-M411 HydrophobicContact CB-CG 4.08Å
111S98.6Very high98.1Very high19 Ų1930.8 Ų30.813%0.13317%0.17CC..EExtended strand (participates in β ladder)trans-152143.7169.3-171.30000109.1V119 A120 V175 D176 F177S111-V119 CarbonylContact O-C 3.47Å; S111-V119 WeakPolarHBondContact O-CA 3.4Å; S111-V119 WeakPolarHBondContact O-CG2 3.33Å; S111-A120 PolarHBondContact N-O 2.61Å; S111-A120 PolarHBondContact O-N 3.38Å; S111-V175 WeakPolarHBondContact CB-O 3.34Å; S111-D176 PolarHBondContact OG-OD1 3.49Å; S111-F177 WeakPolarHBondContact O-CE2 3.35Å
112F98.6Very high98.1Very high15 Ų1530.6 Ų30.67%0.06617%0.169CC..EExtended strand (participates in β ladder)trans-88.4151.3166.7-79-89.1000109.1L118 V119 V133 V402 M411 F421F112-L118 CarbonylContact C-O 3.58Å; F112-L118 VanDerWaalsContact CA-O 3.31Å; F112-L118 WeakPolarHBondContact CA-O 3.41Å; F112-L118 WeakPolarHBondContact CD1-O 3.31Å; F112-V119 HydrophobicContact CD1-CB 3.85Å; F112-V119 HydrophobicContact CD1-CG2 4.3Å; F112-V119 HydrophobicContact CD2-CG2 4.32Å; F112-V119 HydrophobicContact CE1-CB 3.8Å; F112-V119 HydrophobicContact CE1-CG1 4.44Å; F112-V119 HydrophobicContact CE1-CG2 4.22Å; F112-V119 HydrophobicContact CE2-CG2 4.23Å; F112-V119 HydrophobicContact CG-CB 4.33Å; F112-V119 HydrophobicContact CG-CG2 4.35Å; F112-V119 HydrophobicContact CZ-CB 4.24Å; F112-V119 HydrophobicContact CZ-CG2 4.18Å; F112-V133 HydrophobicContact CE1-CG2 3.99Å; F112-V402 HydrophobicContact CD2-CB 4.39Å; F112-V402 HydrophobicContact CD2-CG2 3.85Å; F112-V402 HydrophobicContact CE2-CG2 3.91Å; F112-M411 HydrophobicContact CE2-CB 4.07Å; F112-M411 HydrophobicContact CZ-CB 4.29Å; F112-F421 HydrophobicContact CE1-CE2 4.12Å; F112-F421 HydrophobicContact CZ-CD2 4.28Å; F112-F421 AromaticContact CZ-CE2 3.98Å; F112-F421 HydrophobicContact CZ-CE2 3.98Å
113N98.3Very high98.2Very high14 Ų1427.8 Ų27.88%0.07515%0.146CC..  trans-71.6168.3166.175.3-24.8000110.8T115 G116 Q117 L118 F177 P405N113-T115 PolarHBondContact ND2-OG1 3.34Å; N113-T115 PolarHBondContact O-N 3.25Å; N113-T115 VanDerWaalsContact O-N 3.12Å; N113-T115 PolarHBondContact OD1-OG1 3.39Å; N113-G116 PolarHBondContact O-N 2.94Å; N113-G116 WeakPolarHBondContact OD1-CA 3.35Å; N113-G116 PolarHBondContact OD1-N 3.32Å; N113-Q117 PolarHBondContact OD1-N 2.84Å; N113-L118 HydrophobicContact CB-CB 4.26Å; N113-L118 PolarHBondContact N-O 3.02Å; N113-L118 PolarHBondContact OD1-N 2.92Å; N113-L118 PolarHBondContact OD1-O 3.11Å; N113-F177 HydrophobicContact CB-CB 3.89Å; N113-F177 HydrophobicContact CB-CD1 4.07Å; N113-F177 HydrophobicContact CB-CD2 3.75Å; N113-F177 HydrophobicContact CB-CE2 4.2Å; N113-F177 HydrophobicContact CB-CG 3.64Å; N113-F177 VanDerWaalsContact N-CD2 3.32Å; N113-P405 WeakPolarHBondContact O-CG 3.21Å
114S96.7Very high98.2Very high57 Ų5731.7 Ų31.740%0.39916%0.164SC..THydrogen-bonded Turntrans-58.1-28.4-175.752.20000114P179S114-P179 PolarHBondContact OG-O 3.04Å
115T96.6Very high98.2Very high41 Ų4125 Ų2525%0.25214%0.137SC..THydrogen-bonded Turntrans-87.3-12.6177.162.40000113.8N113 Q117 P181 T406N113-T115 PolarHBondContact ND2-OG1 3.34Å; N113-T115 PolarHBondContact O-N 3.25Å; N113-T115 VanDerWaalsContact O-N 3.12Å; N113-T115 PolarHBondContact OD1-OG1 3.39Å; T115-Q117 PolarHBondContact O-N 2.97Å; T115-Q117 WeakPolarHBondContact OG1-CB 3.25Å; T115-Q117 WeakPolarHBondContact OG1-CG 3.45Å; T115-Q117 PolarHBondContact OG1-OE1 2.99Å; T115-P181 HydrophobicContact CG2-CB 3.64Å; T115-P181 HydrophobicContact CG2-CG 4.4Å; T115-T406 WeakPolarHBondContact O-CG2 3.5Å; T115-T406 PolarHBondContact O-OG1 3.48Å
116G96.9Very high98.2Very high3 Ų325.1 Ų25.13%0.03114%0.136CC..SBendtrans71.612.1-173.400000114.6N113 V133N113-G116 PolarHBondContact O-N 2.94Å; N113-G116 WeakPolarHBondContact OD1-CA 3.35Å; N113-G116 PolarHBondContact OD1-N 3.32Å; G116-V133 WeakPolarHBondContact O-CG2 3.45Å
117Q97.8Very high98.2Very high126 Ų12624.7 Ų24.759%0.58913%0.132SC*.SBendtrans-83.4-25.8179.3-68.1171.7-50.300112.9N113 T115 V133N113-Q117 PolarHBondContact OD1-N 2.84Å; T115-Q117 PolarHBondContact O-N 2.97Å; T115-Q117 WeakPolarHBondContact OG1-CB 3.25Å; T115-Q117 WeakPolarHBondContact OG1-CG 3.45Å; T115-Q117 PolarHBondContact OG1-OE1 2.99Å; Q117-V133 WeakPolarHBondContact O-CB 3.11Å; Q117-V133 WeakPolarHBondContact O-CG2 3.28Å; Q117-V133 PolarHBondContact O-N 2.96Å
118L98.4Very high98.2Very high24 Ų2424.8 Ų24.813%0.12613%0.133CC..EExtended strand (participates in β ladder)trans-122148.6178.4-60.2179.9000110.4F112 N113 I130 L131 D132 I162 F177 F200F112-L118 CarbonylContact C-O 3.58Å; F112-L118 VanDerWaalsContact CA-O 3.31Å; F112-L118 WeakPolarHBondContact CA-O 3.41Å; F112-L118 WeakPolarHBondContact CD1-O 3.31Å; N113-L118 HydrophobicContact CB-CB 4.26Å; N113-L118 PolarHBondContact N-O 3.02Å; N113-L118 PolarHBondContact OD1-N 2.92Å; N113-L118 PolarHBondContact OD1-O 3.11Å; L118-I130 HydrophobicContact CB-CG2 4.46Å; L118-I130 HydrophobicContact CD1-CG2 4.35Å; L118-L131 VanDerWaalsContact CA-O 3.32Å; L118-L131 WeakPolarHBondContact CA-O 3.32Å; L118-D132 HydrophobicContact CD2-CB 4.25Å; L118-I162 HydrophobicContact CD2-CD1 3.77Å; L118-F177 HydrophobicContact CB-CE1 4.29Å; L118-F177 HydrophobicContact CB-CZ 3.91Å; L118-F177 HydrophobicContact CD1-CE1 4.32Å; L118-F200 HydrophobicContact CD1-CE2 3.93Å; L118-F200 HydrophobicContact CD1-CZ 4.08Å
119V98.7Very high98.2Very high0 Ų024 Ų240%013%0.131CC..EExtended strand (participates in β ladder)trans-132.1130.4169.361.20000109.8S111 F112 L131 M136 M411S111-V119 CarbonylContact O-C 3.47Å; S111-V119 WeakPolarHBondContact O-CA 3.4Å; S111-V119 WeakPolarHBondContact O-CG2 3.33Å; F112-V119 HydrophobicContact CD1-CB 3.85Å; F112-V119 HydrophobicContact CD1-CG2 4.3Å; F112-V119 HydrophobicContact CD2-CG2 4.32Å; F112-V119 HydrophobicContact CE1-CB 3.8Å; F112-V119 HydrophobicContact CE1-CG1 4.44Å; F112-V119 HydrophobicContact CE1-CG2 4.22Å; F112-V119 HydrophobicContact CE2-CG2 4.23Å; F112-V119 HydrophobicContact CG-CB 4.33Å; F112-V119 HydrophobicContact CG-CG2 4.35Å; F112-V119 HydrophobicContact CZ-CB 4.24Å; F112-V119 HydrophobicContact CZ-CG2 4.18Å; V119-L131 HydrophobicContact CG1-CB 3.84Å; V119-L131 HydrophobicContact CG1-CD1 4.37Å; V119-L131 PolarHBondContact N-O 2.99Å; V119-L131 PolarHBondContact O-N 2.82Å; V119-M136 HydrophobicContact CG1-CE 3.67Å; V119-M411 HydrophobicContact CB-CE 4.31Å; V119-M411 HydrophobicContact CG1-CE 3.46Å; V119-M411 VanDerWaalsContact CG1-CE 3.46Å; V119-M411 HydrophobicContact CG2-CB 4.04Å; V119-M411 HydrophobicContact CG2-CE 3.9Å; V119-M411 HydrophobicContact CG2-CG 4.1Å
120A98.8Very high98.2Very high0 Ų023.9 Ų23.90%013%0.129CC..EExtended strand (participates in β ladder)trans-98.9144.6172.800000109.5A110 S111 K129 I130 V175 F177 L186A110-A120 CarbonylContact C-O 3.52Å; A110-A120 WeakPolarHBondContact CA-O 3.49Å; A110-A120 WeakPolarHBondContact CB-O 3.19Å; S111-A120 PolarHBondContact N-O 2.61Å; S111-A120 PolarHBondContact O-N 3.38Å; A120-K129 CarbonylContact C-O 3.6Å; A120-K129 WeakPolarHBondContact CA-O 3.4Å; A120-I130 HydrophobicContact CB-CG1 4.49Å; A120-V175 HydrophobicContact CB-CB 4.45Å; A120-V175 HydrophobicContact CB-CG2 3.97Å; A120-F177 HydrophobicContact CB-CE2 3.6Å; A120-F177 HydrophobicContact CB-CZ 3.62Å; A120-L186 HydrophobicContact CB-CD1 3.67Å; A120-L186 HydrophobicContact CB-CD2 4.07Å
121T98.8Very high98.2Very high0 Ų023.4 Ų23.40%013%0.125CC..EExtended strand (participates in β ladder)trans-129.2135.5171.8630000110.1H103 A109 A110 I128 K129 L131 M411 A419H103-T121 PolarHBondContact NE2-OG1 2.84Å; A109-T121 CarbonylContact O-C 3.49Å; A109-T121 VanDerWaalsContact O-CA 3.26Å; A109-T121 WeakPolarHBondContact O-CA 3.09Å; A110-T121 HydrophobicContact CB-CG2 4.28Å; T121-I128 CarbonylContact O-C 3.59Å; T121-I128 WeakPolarHBondContact O-CA 3.44Å; T121-K129 PolarHBondContact N-O 2.7Å; T121-K129 PolarHBondContact O-N 3.29Å; T121-L131 HydrophobicContact CG2-CD1 4.17Å; T121-M411 HydrophobicContact CG2-CE 4.49Å; T121-M411 HydrophobicContact CG2-CG 4.26Å; T121-M411 HydrophobicContact CG2-SD 4.43Å; T121-A419 HydrophobicContact CG2-CB 3.81Å
122G98.6Very high98.2Very high0 Ų024.1 Ų24.10%013%0.128CC..EExtended strand (participates in β ladder)trans-118.3143.8178.200000111.3R108 A109R108-G122 PolarHBondContact N-O 2.9Å; A109-G122 PolarHBondContact N-O 3.01Å; A109-G122 PolarHBondContact O-N 2.84Å
123S98.6Very high98.2Very high0 Ų024 Ų240%013%0.128CC..EExtended strand (participates in β ladder)trans-129161.8-172.8170.90000113.7H103 A105 A106 D125 S126 S127 V172H103-S123 WeakPolarHBondContact CB-OG 3.35Å; H103-S123 VanDerWaalsContact CG-CB 3.48Å; H103-S123 VanDerWaalsContact ND1-CB 3.3Å; H103-S123 WeakPolarHBondContact ND1-CB 3.1Å; A105-S123 PolarHBondContact O-OG 2.91Å; A106-S123 WeakPolarHBondContact O-CA 3.33Å; A106-S123 WeakPolarHBondContact O-CB 3.48Å; A106-S123 PolarHBondContact O-OG 2.83Å; S123-D125 WeakPolarHBondContact CB-OD1 3.3Å; S123-D125 PolarHBondContact O-N 3.46Å; S123-D125 PolarHBondContact OG-N 2.89Å; S123-D125 VanDerWaalsContact OG-N 3.13Å; S123-D125 PolarHBondContact OG-OD1 2.82Å; S123-S126 PolarHBondContact O-N 3.46Å; S123-S127 PolarHBondContact N-O 3.34Å; S123-S127 VanDerWaalsContact N-O 3.08Å; S123-V172 PolarHBondContact O-N 2.86Å
124H98.5Very high98.1Very high96 Ų9630.5 Ų30.544%0.44416%0.158SC..THydrogen-bonded Turntrans-59.4-22167.5-169.184.2000113.1A105 A106 R108 S126 E171A105-H124 HydrophobicContact CB-CB 3.97Å; A106-H124 HydrophobicContact CB-CB 4.23Å; A106-H124 PolarHBondContact O-N 3.37Å; R108-H124 HydrophobicContact CG-CB 4.48Å; H124-S126 PolarHBondContact O-N 3.09Å; H124-E171 HydrophobicContact CB-CB 4.41Å; H124-E171 HydrophobicContact CB-CG 4.17Å; H124-E171 IonicContact CE1-OE2 3.57Å; H124-E171 PolarHBondContact CE1-OE2 2.77Å; H124-E171 IonicContact ND1-OE2 3.94Å; H124-E171 PolarHBondContact ND1-OE2 2.74Å
125D98.4Very high98.1Very high38 Ų3831.4 Ų31.420%0.20315%0.153CC..THydrogen-bonded Turntrans-77.210174.772.24.2000114H103 K104 A105 S123 S127H103-D125 IonicContact ND1-OD1 3.82Å; K104-D125 HydrophobicContact CB-CB 3.97Å; K104-D125 WeakPolarHBondContact CB-OD2 3.2Å; K104-D125 PolarHBondContact N-OD2 2.86Å; A105-D125 HydrophobicContact CB-CB 3.88Å; S123-D125 WeakPolarHBondContact CB-OD1 3.3Å; S123-D125 PolarHBondContact O-N 3.46Å; S123-D125 PolarHBondContact OG-N 2.89Å; S123-D125 VanDerWaalsContact OG-N 3.13Å; S123-D125 PolarHBondContact OG-OD1 2.82Å; D125-S127 VanDerWaalsContact CG-OG 3.24Å; D125-S127 PolarHBondContact O-N 3.41Å; D125-S127 WeakPolarHBondContact OD1-CA 3.31Å; D125-S127 WeakPolarHBondContact OD1-CB 3.32Å; D125-S127 PolarHBondContact OD1-N 3.35Å; D125-S127 PolarHBondContact OD1-OG 3.24Å; D125-S127 PolarHBondContact OD2-OG 3.15Å
126S98.4Very high98.1Very high22 Ų2229.5 Ų29.515%0.15414%0.141CC..SBendtrans67.95.9-178.3-40.40000115.2S123 H124 H168 A170S123-S126 PolarHBondContact O-N 3.46Å; H124-S126 PolarHBondContact O-N 3.09Å; S126-H168 VanDerWaalsContact CB-O 3.25Å; S126-H168 WeakPolarHBondContact CB-O 3.38Å; S126-A170 VanDerWaalsContact OG-C 3.29Å; S126-A170 WeakPolarHBondContact OG-CA 3.28Å; S126-A170 PolarHBondContact OG-N 3.01Å; S126-A170 PolarHBondContact OG-O 2.85Å
127S98.2Very high98Very high1 Ų131.1 Ų31.11%0.00715%0.149CC..EExtended strand (participates in β ladder)trans-91.1151.5177.474.20000112.7H103 S123 D125 Y166H103-S127 PolarHBondContact ND1-OG 2.95Å; S123-S127 PolarHBondContact N-O 3.34Å; S123-S127 VanDerWaalsContact N-O 3.08Å; D125-S127 VanDerWaalsContact CG-OG 3.24Å; D125-S127 PolarHBondContact O-N 3.41Å; D125-S127 WeakPolarHBondContact OD1-CA 3.31Å; D125-S127 WeakPolarHBondContact OD1-CB 3.32Å; D125-S127 PolarHBondContact OD1-N 3.35Å; D125-S127 PolarHBondContact OD1-OG 3.24Å; D125-S127 PolarHBondContact OD2-OG 3.15Å; S127-Y166 VanDerWaalsContact CB-CE1 3.44Å
128I98.7Very high97.8Very high2 Ų228.1 Ų28.11%0.0115%0.145CC..EExtended strand (participates in β ladder)trans-122.7132.8168.7-58165.9000108.2T121 T164 L165 V172 V175 L186 S188 F198T121-I128 CarbonylContact O-C 3.59Å; T121-I128 WeakPolarHBondContact O-CA 3.44Å; I128-T164 CarbonylContact O-C 3.51Å; I128-T164 VanDerWaalsContact O-CA 3.28Å; I128-T164 WeakPolarHBondContact O-CA 3.45Å; I128-L165 HydrophobicContact CB-CB 4.18Å; I128-L165 HydrophobicContact CB-CD1 4.36Å; I128-L165 HydrophobicContact CG2-CD1 4.27Å; I128-L165 PolarHBondContact N-O 2.99Å; I128-L165 VanDerWaalsContact N-O 3.08Å; I128-L165 PolarHBondContact O-N 2.83Å; I128-V172 HydrophobicContact CD1-CG1 4.18Å; I128-V172 HydrophobicContact CD1-CG2 4.33Å; I128-V172 HydrophobicContact CG1-CB 4.45Å; I128-V172 HydrophobicContact CG1-CG1 4.03Å; I128-V172 HydrophobicContact CG1-CG2 3.96Å; I128-V175 HydrophobicContact CD1-CG1 4.23Å; I128-V175 HydrophobicContact CG1-CG1 4.3Å; I128-V175 HydrophobicContact CG2-CG1 4.31Å; I128-L186 HydrophobicContact CG2-CD2 3.62Å; I128-S188 VanDerWaalsContact CD1-CB 3.44Å; I128-S188 WeakPolarHBondContact CD1-OG 3.26Å; I128-F198 HydrophobicContact CD1-CE2 4.08Å; I128-F198 HydrophobicContact CD1-CZ 4.42Å
129K98.4Very high97.4Very high33 Ų3330.2 Ų30.214%0.14315%0.154CC..EExtended strand (participates in β ladder)trans-111.1138.4171.4-70-179.1171.9-170.20109.4T101 A102 A120 T121 L131 V161 R163 T164T101-K129 WeakPolarHBondContact OG1-CD 3.47Å; T101-K129 PolarHBondContact OG1-NZ 2.82Å; A102-K129 PolarHBondContact O-NZ 2.74Å; A120-K129 CarbonylContact C-O 3.6Å; A120-K129 WeakPolarHBondContact CA-O 3.4Å; T121-K129 PolarHBondContact N-O 2.7Å; T121-K129 PolarHBondContact O-N 3.29Å; K129-L131 HydrophobicContact CB-CD1 3.95Å; K129-V161 HydrophobicContact CB-CG1 4.08Å; K129-V161 HydrophobicContact CD-CG1 4.18Å; K129-V161 HydrophobicContact CD-CG2 4.33Å; K129-V161 HydrophobicContact CG-CG1 4.08Å; K129-R163 WeakPolarHBondContact CA-O 3.41Å; K129-T164 HydrophobicContact CG-CG2 3.97Å
130I98.4Very high96.9Very high0 Ų032 Ų320%017%0.166CC..EExtended strand (participates in β ladder)trans-110.7126.9168.8-55.3176.8000106.6L118 A120 V161 I162 R163 L165 F177 L186 F200L118-I130 HydrophobicContact CB-CG2 4.46Å; L118-I130 HydrophobicContact CD1-CG2 4.35Å; A120-I130 HydrophobicContact CB-CG1 4.49Å; I130-V161 CarbonylContact O-C 3.54Å; I130-I162 HydrophobicContact CB-CG1 4.18Å; I130-I162 HydrophobicContact CG2-CD1 3.95Å; I130-I162 HydrophobicContact CG2-CG1 3.93Å; I130-I162 WeakPolarHBondContact O-CG1 3.41Å; I130-I162 PolarHBondContact O-N 2.94Å; I130-R163 HydrophobicContact CB-CB 4.06Å; I130-R163 HydrophobicContact CD1-CB 4.18Å; I130-R163 HydrophobicContact CD1-CG 4.43Å; I130-R163 HydrophobicContact CG1-CB 4.27Å; I130-R163 PolarHBondContact N-O 3.34Å; I130-R163 PolarHBondContact O-N 2.88Å; I130-L165 HydrophobicContact CD1-CD1 4.2Å; I130-F177 HydrophobicContact CG2-CE1 4.27Å; I130-F177 HydrophobicContact CG2-CZ 4.09Å; I130-L186 HydrophobicContact CD1-CD2 4.26Å; I130-L186 HydrophobicContact CG1-CD2 4.38Å; I130-F200 HydrophobicContact CD1-CB 3.89Å; I130-F200 HydrophobicContact CD1-CD1 3.51Å; I130-F200 HydrophobicContact CD1-CD2 3.8Å; I130-F200 HydrophobicContact CD1-CE1 3.91Å; I130-F200 HydrophobicContact CD1-CE2 4.19Å; I130-F200 HydrophobicContact CD1-CG 3.45Å; I130-F200 VanDerWaalsContact CD1-CG 3.45Å; I130-F200 HydrophobicContact CD1-CZ 4.25Å
131L98.5Very high96.4Very high0 Ų036.7 Ų36.70%019%0.194CC..EExtended strand (participates in β ladder)trans-118.8142.7-176.9-57.491000110.6Y99 T101 L118 V119 T121 K129 M136 P160 V161Y99-L131 HydrophobicContact CD1-CD2 4.06Å; Y99-L131 HydrophobicContact CE1-CD2 3.66Å; T101-L131 HydrophobicContact CG2-CD1 4.43Å; T101-L131 HydrophobicContact CG2-CD2 3.86Å; L118-L131 VanDerWaalsContact CA-O 3.32Å; L118-L131 WeakPolarHBondContact CA-O 3.32Å; V119-L131 HydrophobicContact CG1-CB 3.84Å; V119-L131 HydrophobicContact CG1-CD1 4.37Å; V119-L131 PolarHBondContact N-O 2.99Å; V119-L131 PolarHBondContact O-N 2.82Å; T121-L131 HydrophobicContact CG2-CD1 4.17Å; K129-L131 HydrophobicContact CB-CD1 3.95Å; L131-M136 HydrophobicContact CB-CE 4.25Å; L131-M136 HydrophobicContact CB-SD 4.09Å; L131-M136 HydrophobicContact CD2-SD 3.85Å; L131-P160 CarbonylContact C-O 3.52Å; L131-P160 WeakPolarHBondContact CA-O 3.44Å; L131-V161 HydrophobicContact CD2-CG2 3.85Å; L131-V161 HydrophobicContact CG-CG2 4.01Å
132D98Very high95.5Very high34 Ų3439.2 Ų39.218%0.18221%0.212CC..EExtended strand (participates in β ladder)trans-93.6124.9174.7-178.9-54000110L118 E134 R135 M136 P160 I162L118-D132 HydrophobicContact CD2-CB 4.25Å; D132-E134 WeakPolarHBondContact OD1-CA 3.33Å; D132-E134 WeakPolarHBondContact OD1-CB 3.28Å; D132-E134 PolarHBondContact OD1-N 3.14Å; D132-R135 HydrophobicContact CB-CB 4.05Å; D132-R135 HydrophobicContact CB-CG 3.92Å; D132-R135 PolarHBondContact OD1-N 3.18Å; D132-R135 IonicContact OD2-NE 3.9Å; D132-M136 WeakPolarHBondContact O-CG 3.5Å; D132-M136 PolarHBondContact O-N 3.28Å; D132-P160 PolarHBondContact N-O 3.29Å; D132-I162 HydrophobicContact CB-CG2 3.71Å
133V97.9Very high94.2Very high12 Ų1242.5 Ų42.57%0.07323%0.233CC..Hα-helixtrans-67.7-40.6-175.4170.20000112.2F112 G116 Q117 R135 M136 L137 F421F112-V133 HydrophobicContact CE1-CG2 3.99Å; G116-V133 WeakPolarHBondContact O-CG2 3.45Å; Q117-V133 WeakPolarHBondContact O-CB 3.11Å; Q117-V133 WeakPolarHBondContact O-CG2 3.28Å; Q117-V133 PolarHBondContact O-N 2.96Å; V133-R135 VanDerWaalsContact C-N 3.34Å; V133-R135 PolarHBondContact O-N 2.87Å; V133-M136 HydrophobicContact CB-CE 4.27Å; V133-M136 HydrophobicContact CG2-CE 3.77Å; V133-M136 PolarHBondContact O-N 2.81Å; V133-L137 HydrophobicContact CG1-CD1 4.12Å; V133-L137 WeakPolarHBondContact O-CG 3.31Å; V133-L137 PolarHBondContact O-N 3.37Å; V133-F421 HydrophobicContact CG1-CE1 4.41Å; V133-F421 HydrophobicContact CG1-CE2 4.31Å; V133-F421 HydrophobicContact CG1-CZ 3.7Å; V133-F421 HydrophobicContact CG2-CE2 4.26Å; V133-F421 HydrophobicContact CG2-CZ 4.44Å
134E96.3Very high92.7Very high152 Ų15247.8 Ų47.871%0.7127%0.266SS*.Hα-helixtrans-65.6-41.7179.4-173.8175.5-173.600110.6D132 M136 L137 A138D132-E134 WeakPolarHBondContact OD1-CA 3.33Å; D132-E134 WeakPolarHBondContact OD1-CB 3.28Å; D132-E134 PolarHBondContact OD1-N 3.14Å; E134-M136 PolarHBondContact O-N 3.39Å; E134-L137 PolarHBondContact O-N 2.64Å; E134-A138 WeakPolarHBondContact O-CB 3.15Å; E134-A138 PolarHBondContact O-N 3.31Å
135R96.6Very high90.8Very high76 Ų7649.7 Ų49.729%0.28728%0.279SS..Hα-helixtrans-64.2-39.7174.7-64.2-176.9-166.1-155.8-12112.5D132 V133 L137 A138 K139 E157 H159 P160D132-R135 HydrophobicContact CB-CB 4.05Å; D132-R135 HydrophobicContact CB-CG 3.92Å; D132-R135 PolarHBondContact OD1-N 3.18Å; D132-R135 IonicContact OD2-NE 3.9Å; V133-R135 VanDerWaalsContact C-N 3.34Å; V133-R135 PolarHBondContact O-N 2.87Å; R135-L137 VanDerWaalsContact C-N 3.31Å; R135-L137 PolarHBondContact O-N 3.39Å; R135-A138 PolarHBondContact O-N 3.27Å; R135-K139 VanDerWaalsContact O-CB 3.28Å; R135-K139 WeakPolarHBondContact O-CB 3.26Å; R135-K139 PolarHBondContact O-N 2.98Å; R135-E157 PolarHBondContact NE-O 3.42Å; R135-E157 PolarHBondContact NH1-O 3.09Å; R135-E157 PolarHBondContact NH2-O 2.77Å; R135-H159 WeakPolarHBondContact CD-O 3.38Å; R135-H159 PolarHBondContact NH1-O 3.22Å; R135-H159 VanDerWaalsContact NH1-O 3.15Å; R135-P160 HydrophobicContact CB-CB 4.09Å; R135-P160 HydrophobicContact CB-CG 4.17Å
136M97.1Very high88.9Confident0 Ų052.8 Ų52.80%029%0.292CS..Hα-helixtrans-60.2-42.8174-74.3-170.7-66.100111.3Y99 V119 L131 D132 V133 E134 S140 P160 M411 F421Y99-M136 HydrophobicContact CD1-CB 4.48Å; Y99-M136 HydrophobicContact CD1-CG 3.59Å; Y99-M136 HydrophobicContact CD1-SD 3.57Å; Y99-M136 VanDerWaalsContact CD1-SD 3.57Å; Y99-M136 HydrophobicContact CE1-CG 4.24Å; Y99-M136 HydrophobicContact CE1-SD 4.39Å; Y99-M136 HydrophobicContact CG-CB 4.16Å; Y99-M136 HydrophobicContact CG-CG 3.74Å; Y99-M136 HydrophobicContact CG-SD 4.12Å; V119-M136 HydrophobicContact CG1-CE 3.67Å; L131-M136 HydrophobicContact CB-CE 4.25Å; L131-M136 HydrophobicContact CB-SD 4.09Å; L131-M136 HydrophobicContact CD2-SD 3.85Å; D132-M136 WeakPolarHBondContact O-CG 3.5Å; D132-M136 PolarHBondContact O-N 3.28Å; V133-M136 HydrophobicContact CB-CE 4.27Å; V133-M136 HydrophobicContact CG2-CE 3.77Å; V133-M136 PolarHBondContact O-N 2.81Å; E134-M136 PolarHBondContact O-N 3.39Å; M136-S140 PolarHBondContact O-N 3.27Å; M136-P160 HydrophobicContact CB-CB 4.36Å; M136-P160 HydrophobicContact CG-CB 3.52Å; M136-P160 HydrophobicContact CG-CG 4.34Å; M136-M411 HydrophobicContact CE-CE 4.45Å; M136-M411 HydrophobicContact SD-CE 4.31Å; M136-F421 HydrophobicContact CB-CD1 4.06Å; M136-F421 HydrophobicContact CB-CE1 4.39Å; M136-F421 HydrophobicContact CE-CB 4.11Å; M136-F421 HydrophobicContact CE-CD1 3.94Å; M136-F421 HydrophobicContact CE-CD2 3.61Å; M136-F421 HydrophobicContact CE-CE1 4.27Å; M136-F421 HydrophobicContact CE-CE2 3.95Å; M136-F421 HydrophobicContact CE-CG 3.6Å; M136-F421 HydrophobicContact CE-CZ 4.28Å; M136-F421 HydrophobicContact SD-CB 3.64Å; M136-F421 HydrophobicContact SD-CD1 4.08Å; M136-F421 HydrophobicContact SD-CD2 4.3Å; M136-F421 HydrophobicContact SD-CG 3.75Å
137L95Very high87.1Confident38 Ų3855.2 Ų55.220%0.19930%0.303CS..Hα-helixtrans-67.3-46.3177.8-68.8172.1000111.8C98 V133 E134 R135 K139 S140 F421 Y423C98-L137 HydrophobicContact CB-CD2 4.49Å; V133-L137 HydrophobicContact CG1-CD1 4.12Å; V133-L137 WeakPolarHBondContact O-CG 3.31Å; V133-L137 PolarHBondContact O-N 3.37Å; E134-L137 PolarHBondContact O-N 2.64Å; R135-L137 VanDerWaalsContact C-N 3.31Å; R135-L137 PolarHBondContact O-N 3.39Å; L137-K139 PolarHBondContact O-N 3.48Å; L137-S140 WeakPolarHBondContact O-CB 3.4Å; L137-S140 PolarHBondContact O-N 3.37Å; L137-S140 VanDerWaalsContact O-N 3.11Å; L137-S140 PolarHBondContact O-OG 3.06Å; L137-F421 HydrophobicContact CD2-CE1 3.89Å; L137-F421 HydrophobicContact CG-CE1 4.18Å; L137-Y423 HydrophobicContact CD1-CE1 4.45Å; L137-Y423 HydrophobicContact CD1-CE2 4.46Å; L137-Y423 HydrophobicContact CD2-CD1 3.42Å; L137-Y423 VanDerWaalsContact CD2-CD1 3.42Å; L137-Y423 HydrophobicContact CD2-CD2 4.2Å; L137-Y423 HydrophobicContact CD2-CE1 3.88Å; L137-Y423 HydrophobicContact CD2-CG 3.6Å
138A93Very high85.5Confident62 Ų6258.7 Ų58.751%0.51234%0.339SS..Hα-helixtrans-59.2-45.4177.300000111.9E134 R135 S140 V141 S142E134-A138 WeakPolarHBondContact O-CB 3.15Å; E134-A138 PolarHBondContact O-N 3.31Å; R135-A138 PolarHBondContact O-N 3.27Å; A138-S140 PolarHBondContact O-N 3.14Å; A138-V141 PolarHBondContact O-N 3.21Å; A138-S142 PolarHBondContact O-N 2.89Å; A138-S142 VanDerWaalsContact O-N 3.1Å
139K90.3Very high84.3Confident69 Ų6965.9 Ų65.930%0.337%0.373SS..Hα-helixtrans-60.1-30.6176.5-163.785.7-179.8179.50112.8Y99 R135 L137 V141 S142 P160Y99-K139 HydrophobicContact CD2-CG 4.42Å; Y99-K139 HydrophobicContact CE2-CG 4.34Å; R135-K139 VanDerWaalsContact O-CB 3.28Å; R135-K139 WeakPolarHBondContact O-CB 3.26Å; R135-K139 PolarHBondContact O-N 2.98Å; L137-K139 PolarHBondContact O-N 3.48Å; K139-V141 VanDerWaalsContact C-N 3.3Å; K139-V141 PolarHBondContact O-N 2.9Å; K139-S142 PolarHBondContact O-OG 3.2Å; K139-P160 HydrophobicContact CB-CG 4.02Å; K139-P160 HydrophobicContact CD-CG 4.41Å; K139-P160 HydrophobicContact CG-CG 4.25Å
140S88.9Confident83.3Confident37 Ų3767.1 Ų67.126%0.25938%0.379SS..Hα-helixtrans-74.9-17.8-178.777.70000114C98 M136 L137 A138 R425C98-S140 WeakPolarHBondContact O-CB 3.44Å; M136-S140 PolarHBondContact O-N 3.27Å; L137-S140 WeakPolarHBondContact O-CB 3.4Å; L137-S140 PolarHBondContact O-N 3.37Å; L137-S140 VanDerWaalsContact O-N 3.11Å; L137-S140 PolarHBondContact O-OG 3.06Å; A138-S140 PolarHBondContact O-N 3.14Å; S140-R425 PolarHBondContact OG-NH1 3.26Å; S140-R425 PolarHBondContact OG-NH2 3.3Å
141V87.3Confident82.7Confident99 Ų9970.5 Ų70.560%0.640%0.4SS*.Hα-helixtrans-106.6-24.3179.8-173.30000111.8A138 K139 P143A138-V141 PolarHBondContact O-N 3.21Å; K139-V141 VanDerWaalsContact C-N 3.3Å; K139-V141 PolarHBondContact O-N 2.9Å; V141-P143 WeakPolarHBondContact O-CD 3.48Å
142S79.9Confident82Confident52 Ų5275.8 Ų75.836%0.36443%0.434SS..SBendtrans-59123.9-178.158.20000111.5A138 K139 T144A138-S142 PolarHBondContact O-N 2.89Å; A138-S142 VanDerWaalsContact O-N 3.1Å; K139-S142 PolarHBondContact O-OG 3.2Å; S142-T144 PolarHBondContact O-N 3.38Å
143P72Confident81.4Confident70 Ų7080.2 Ų80.246%0.45545%0.454SS..  trans-54.4139.1171.7-23.330.6000110.9V141 D145 H146V141-P143 WeakPolarHBondContact O-CD 3.48Å; P143-D145 PolarHBondContact O-N 2.62Å; P143-H146 PolarHBondContact O-N 2.87Å
144T65.8Low80.8Confident111 Ų11184 Ų8468%0.68147%0.471SS*.G310 helixtrans-55.6-25.2177.643.30000112.8S142 H146 L147S142-T144 PolarHBondContact O-N 3.38Å; T144-H146 PolarHBondContact O-N 3.19Å; T144-L147 WeakPolarHBondContact O-CB 3.24Å; T144-L147 PolarHBondContact O-N 3.03Å
145D60.5Low80.2Confident135 Ų13580.8 Ų80.872%0.72246%0.456SS*.G310 helixtrans-72.2-24-175.2-60.1-14.7000113.5P143 L147P143-D145 PolarHBondContact O-N 2.62Å; D145-L147 VanDerWaalsContact C-N 3.34Å
146H58Low79.6Confident103 Ų10383.6 Ų83.648%0.47747%0.474SS..G310 helixtrans-79.2-14.5178.4-73.2-67.3000113.9P143 T144 G148 Q149P143-H146 PolarHBondContact O-N 2.87Å; T144-H146 PolarHBondContact O-N 3.19Å; H146-G148 PolarHBondContact O-N 3.23Å; H146-G148 VanDerWaalsContact O-N 3.11Å; H146-Q149 PolarHBondContact O-N 2.64Å; H146-Q149 VanDerWaalsContact O-N 3.11Å
147L59.5Low79.1Confident73 Ų7388.6 Ų88.638%0.38250%0.497SS..G310 helixtrans-61.1-24.3-178.2-70167000113.1T144 D145 Q155T144-L147 WeakPolarHBondContact O-CB 3.24Å; T144-L147 PolarHBondContact O-N 3.03Å; D145-L147 VanDerWaalsContact C-N 3.34Å; L147-Q155 PolarHBondContact O-NE2 2.99Å
148G65.1Low78.9Confident75 Ų7589.4 Ų89.477%0.77350%0.504SS*.G310 helixtrans-84.9-10.3179.300000115.5H146H146-G148 PolarHBondContact O-N 3.23Å; H146-G148 VanDerWaalsContact O-N 3.11Å
149Q73.1Confident78.9Confident152 Ų15290 Ų9071%0.7150%0.496SS*.THydrogen-bonded Turntrans-98.1-18.1-175.2-66.1-178.20.500113.5H146H146-Q149 PolarHBondContact O-N 2.64Å; H146-Q149 VanDerWaalsContact O-N 3.11Å
150E77.5Confident79.3Confident60 Ų6086.7 Ų86.728%0.2848%0.481SS..SBendtrans-74.5137-179.4-67.4-176.1161.300111.7Q154 Q155E150-Q154 HydrophobicContact CB-CB 4.1Å; E150-Q154 HydrophobicContact CG-CB 4.47Å; E150-Q155 HydrophobicContact CB-CG 3.62Å; E150-Q155 WeakPolarHBondContact OE2-CG 3.45Å
151T85.6Confident79.6Confident70 Ų7085.8 Ų85.843%0.42947%0.474SS..  trans-63.8154.8168.162.50000110.6Q153 Q154 Q155T151-Q153 PolarHBondContact O-N 3.23Å; T151-Q154 PolarHBondContact O-N 2.92Å; T151-Q154 WeakPolarHBondContact OG1-CB 3.5Å; T151-Q154 VanDerWaalsContact OG1-CG 3.29Å; T151-Q154 WeakPolarHBondContact OG1-CG 3.42Å; T151-Q154 PolarHBondContact OG1-N 3.1Å; T151-Q154 PolarHBondContact OG1-OE1 2.79Å; T151-Q155 PolarHBondContact O-N 3.18Å
152P83.8Confident80Confident111 Ų11182.6 Ų82.672%0.72145%0.454SS*.Hα-helixtrans-54.1-30.9175.9-27.335000113.7M156P152-M156 PolarHBondContact O-N 2.84Å
153Q85.1Confident80.8Confident128 Ų12882.2 Ų82.260%0.59844%0.444SS*.Hα-helixtrans-71-46.4176.2-173.8171.8-5.800111.9T151 Q155 M156 E157T151-Q153 PolarHBondContact O-N 3.23Å; Q153-Q155 VanDerWaalsContact C-N 3.33Å; Q153-Q155 PolarHBondContact O-N 2.54Å; Q153-M156 WeakPolarHBondContact O-CB 3.47Å; Q153-M156 PolarHBondContact O-N 2.9Å; Q153-E157 PolarHBondContact NE2-OE1 2.86Å; Q153-E157 WeakPolarHBondContact O-CG 3.33Å; Q153-E157 PolarHBondContact O-N 3.41Å
154Q85.7Confident82Confident91 Ų9180.7 Ų80.743%0.42543%0.433SS..Hα-helixtrans-59.9-43.3174.8-75.9165.8-21.300111.6E150 T151 M156 E157 T158E150-Q154 HydrophobicContact CB-CB 4.1Å; E150-Q154 HydrophobicContact CG-CB 4.47Å; T151-Q154 PolarHBondContact O-N 2.92Å; T151-Q154 WeakPolarHBondContact OG1-CB 3.5Å; T151-Q154 VanDerWaalsContact OG1-CG 3.29Å; T151-Q154 WeakPolarHBondContact OG1-CG 3.42Å; T151-Q154 PolarHBondContact OG1-N 3.1Å; T151-Q154 PolarHBondContact OG1-OE1 2.79Å; Q154-M156 VanDerWaalsContact C-N 3.26Å; Q154-M156 PolarHBondContact O-N 3.34Å; Q154-E157 CarbonylContact O-C 3.56Å; Q154-E157 PolarHBondContact O-N 3.01Å; Q154-E157 VanDerWaalsContact O-N 3.09Å; Q154-T158 WeakPolarHBondContact O-CG2 3.42Å; Q154-T158 PolarHBondContact O-N 2.93Å; Q154-T158 PolarHBondContact O-OG1 3.37Å; Q154-T158 VanDerWaalsContact O-OG1 3.12Å
155Q83.5Confident83.5Confident85 Ų8575.5 Ų75.540%0.39740%0.401SS..Hα-helixtrans-58.6-39.2177-70.6-178.2200112.2L147 E150 T151 Q153 T158 H159L147-Q155 PolarHBondContact O-NE2 2.99Å; E150-Q155 HydrophobicContact CB-CG 3.62Å; E150-Q155 WeakPolarHBondContact OE2-CG 3.45Å; T151-Q155 PolarHBondContact O-N 3.18Å; Q153-Q155 VanDerWaalsContact C-N 3.33Å; Q153-Q155 PolarHBondContact O-N 2.54Å; Q155-T158 PolarHBondContact O-OG1 2.92Å; Q155-H159 VanDerWaalsContact O-CB 3.31Å; Q155-H159 WeakPolarHBondContact O-CB 3.12Å; Q155-H159 PolarHBondContact O-N 2.83Å
156M84Confident85.1Confident135 Ų13574.6 Ų74.667%0.66539%0.389SS*.Hα-helixtrans-69.2-38.8176.4-170.5-177.767.600111.7P152 Q153 Q154P152-M156 PolarHBondContact O-N 2.84Å; Q153-M156 WeakPolarHBondContact O-CB 3.47Å; Q153-M156 PolarHBondContact O-N 2.9Å; Q154-M156 VanDerWaalsContact C-N 3.26Å; Q154-M156 PolarHBondContact O-N 3.34Å
157E86.4Confident87Confident104 Ų10471.3 Ų71.349%0.48638%0.375SS..Hα-helixtrans-72.1-25.1178.5-73.5174-169.900113.4R135 Q153 Q154R135-E157 PolarHBondContact NE-O 3.42Å; R135-E157 PolarHBondContact NH1-O 3.09Å; R135-E157 PolarHBondContact NH2-O 2.77Å; Q153-E157 PolarHBondContact NE2-OE1 2.86Å; Q153-E157 WeakPolarHBondContact O-CG 3.33Å; Q153-E157 PolarHBondContact O-N 3.41Å; Q154-E157 CarbonylContact O-C 3.56Å; Q154-E157 PolarHBondContact O-N 3.01Å; Q154-E157 VanDerWaalsContact O-N 3.09Å
158T91.3Very high88.8Confident56 Ų5668.4 Ų68.434%0.34436%0.359SS..Hα-helixtrans-99-8.9176.362.80000112.9Q154 Q155 P160Q154-T158 WeakPolarHBondContact O-CG2 3.42Å; Q154-T158 PolarHBondContact O-N 2.93Å; Q154-T158 PolarHBondContact O-OG1 3.37Å; Q154-T158 VanDerWaalsContact O-OG1 3.12Å; Q155-T158 PolarHBondContact O-OG1 2.92Å; T158-P160 WeakPolarHBondContact O-CD 3.5Å
159H94.4Very high90.4Very high73 Ų7370.7 Ų70.734%0.33836%0.359SS..  trans-62.6129.5-177.4-164.7-94000111.4R135 Q155 V161R135-H159 WeakPolarHBondContact CD-O 3.38Å; R135-H159 PolarHBondContact NH1-O 3.22Å; R135-H159 VanDerWaalsContact NH1-O 3.15Å; Q155-H159 VanDerWaalsContact O-CB 3.31Å; Q155-H159 WeakPolarHBondContact O-CB 3.12Å; Q155-H159 PolarHBondContact O-N 2.83Å; H159-V161 PolarHBondContact ND1-N 2.6Å; H159-V161 VanDerWaalsContact ND1-N 3.14Å; H159-V161 PolarHBondContact ND1-O 3.01Å; H159-V161 VanDerWaalsContact ND1-O 3.12Å; H159-V161 PolarHBondContact O-N 2.86Å
160P96.9Very high91.6Very high0 Ų064.9 Ų64.90%034%0.337CS..SBendtrans-65.5-34.8-177.5-2534.7000114.7Y99 L131 D132 R135 M136 K139 T158 I162Y99-P160 HydrophobicContact CD2-CG 4.18Å; Y99-P160 HydrophobicContact CE1-CB 4.06Å; Y99-P160 HydrophobicContact CE1-CG 4.49Å; Y99-P160 HydrophobicContact CE2-CB 4.17Å; Y99-P160 HydrophobicContact CE2-CG 3.71Å; L131-P160 CarbonylContact C-O 3.52Å; L131-P160 WeakPolarHBondContact CA-O 3.44Å; D132-P160 PolarHBondContact N-O 3.29Å; R135-P160 HydrophobicContact CB-CB 4.09Å; R135-P160 HydrophobicContact CB-CG 4.17Å; M136-P160 HydrophobicContact CB-CB 4.36Å; M136-P160 HydrophobicContact CG-CB 3.52Å; M136-P160 HydrophobicContact CG-CG 4.34Å; K139-P160 HydrophobicContact CB-CG 4.02Å; K139-P160 HydrophobicContact CD-CG 4.41Å; K139-P160 HydrophobicContact CG-CG 4.25Å; T158-P160 WeakPolarHBondContact O-CD 3.5Å; P160-I162 PolarHBondContact O-N 3.38Å
161V97Very high92.6Very high19 Ų1962.4 Ų62.412%0.11533%0.325CS..EExtended strand (participates in β ladder)trans-77105.2170.4-175.70000108.3K129 I130 L131 H159 R163K129-V161 HydrophobicContact CB-CG1 4.08Å; K129-V161 HydrophobicContact CD-CG1 4.18Å; K129-V161 HydrophobicContact CD-CG2 4.33Å; K129-V161 HydrophobicContact CG-CG1 4.08Å; I130-V161 CarbonylContact O-C 3.54Å; L131-V161 HydrophobicContact CD2-CG2 3.85Å; L131-V161 HydrophobicContact CG-CG2 4.01Å; H159-V161 PolarHBondContact ND1-N 2.6Å; H159-V161 VanDerWaalsContact ND1-N 3.14Å; H159-V161 PolarHBondContact ND1-O 3.01Å; H159-V161 VanDerWaalsContact ND1-O 3.12Å; H159-V161 PolarHBondContact O-N 2.86Å; V161-R163 WeakPolarHBondContact CG1-O 3.38Å
162I95.9Very high93.3Very high32 Ų3259.1 Ų59.116%0.16430%0.304CS..EExtended strand (participates in β ladder)trans-89-25.1-176.461.8166.4000112.8L118 I130 D132 P160L118-I162 HydrophobicContact CD2-CD1 3.77Å; I130-I162 HydrophobicContact CB-CG1 4.18Å; I130-I162 HydrophobicContact CG2-CD1 3.95Å; I130-I162 HydrophobicContact CG2-CG1 3.93Å; I130-I162 WeakPolarHBondContact O-CG1 3.41Å; I130-I162 PolarHBondContact O-N 2.94Å; D132-I162 HydrophobicContact CB-CG2 3.71Å; P160-I162 PolarHBondContact O-N 3.38Å
163R96.3Very high94Very high44 Ų4454.3 Ų54.317%0.16627%0.273CS..EExtended strand (participates in β ladder)trans-142.2150.1176.1-59.1-71.6-178.4-93.7-0.8110.7K129 I130 V161 L165 F200 S201 P203K129-R163 WeakPolarHBondContact CA-O 3.41Å; I130-R163 HydrophobicContact CB-CB 4.06Å; I130-R163 HydrophobicContact CD1-CB 4.18Å; I130-R163 HydrophobicContact CD1-CG 4.43Å; I130-R163 HydrophobicContact CG1-CB 4.27Å; I130-R163 PolarHBondContact N-O 3.34Å; I130-R163 PolarHBondContact O-N 2.88Å; V161-R163 WeakPolarHBondContact CG1-O 3.38Å; R163-L165 HydrophobicContact CB-CD2 4.5Å; R163-F200 HydrophobicContact CG-CB 4.22Å; R163-F200 PolarHBondContact NE-O 3.23Å; R163-F200 PolarHBondContact NH2-O 2.73Å; R163-S201 PolarHBondContact NH2-O 2.62Å; R163-P203 VanDerWaalsContact CZ-CA 3.43Å; R163-P203 VanDerWaalsContact NH2-CG 3.33Å
164T96.5Very high94.6Very high37 Ų3748.8 Ų48.823%0.22725%0.249CC..EExtended strand (participates in β ladder)trans-135.1119163.8-48.40000109.2I128 K129 Y166I128-T164 CarbonylContact O-C 3.51Å; I128-T164 VanDerWaalsContact O-CA 3.28Å; I128-T164 WeakPolarHBondContact O-CA 3.45Å; K129-T164 HydrophobicContact CG-CG2 3.97Å; T164-Y166 HydrophobicContact CG2-CD2 4.09Å; T164-Y166 HydrophobicContact CG2-CE1 4.21Å; T164-Y166 HydrophobicContact CG2-CE2 3.28Å; T164-Y166 VanDerWaalsContact CG2-OH 3.32Å; T164-Y166 WeakPolarHBondContact CG2-OH 3.33Å
165L97.8Very high95.2Very high2 Ų244.9 Ų44.91%0.0123%0.231CC..EExtended strand (participates in β ladder)trans-101.9137.2-175-46.5170.9000109.2I128 I130 R163 L186 F198I128-L165 HydrophobicContact CB-CB 4.18Å; I128-L165 HydrophobicContact CB-CD1 4.36Å; I128-L165 HydrophobicContact CG2-CD1 4.27Å; I128-L165 PolarHBondContact N-O 2.99Å; I128-L165 VanDerWaalsContact N-O 3.08Å; I128-L165 PolarHBondContact O-N 2.83Å; I130-L165 HydrophobicContact CD1-CD1 4.2Å; R163-L165 HydrophobicContact CB-CD2 4.5Å; L165-L186 HydrophobicContact CD1-CD2 4.11Å; L165-F198 HydrophobicContact CB-CD1 4.17Å; L165-F198 HydrophobicContact CB-CE1 4.02Å; L165-F198 HydrophobicContact CD1-CB 3.89Å; L165-F198 HydrophobicContact CD1-CD1 3.78Å; L165-F198 HydrophobicContact CD1-CD2 4.09Å; L165-F198 HydrophobicContact CD1-CE1 4.31Å; L165-F198 HydrophobicContact CD1-CG 3.66Å; L165-F198 HydrophobicContact CD2-CD1 4.23Å; L165-F198 HydrophobicContact CG-CD1 4.28Å
166Y94Very high96Very high116 Ų11641.7 Ų41.746%0.45522%0.217SC..EExtended strand (participates in β ladder)trans-14187.8-174.3-66.7-79000109.4S127 T164 K206S127-Y166 VanDerWaalsContact CB-CE1 3.44Å; T164-Y166 HydrophobicContact CG2-CD2 4.09Å; T164-Y166 HydrophobicContact CG2-CE1 4.21Å; T164-Y166 HydrophobicContact CG2-CE2 3.28Å; T164-Y166 VanDerWaalsContact CG2-OH 3.32Å; T164-Y166 WeakPolarHBondContact CG2-OH 3.33Å; Y166-K206 PolarHBondContact N-O 2.78Å
167D97.7Very high96.7Very high35 Ų3535.8 Ų35.819%0.18719%0.187CC..  trans-144-19.6-179.7-161.447.1000113.9K196 F198 K207 A208D167-K196 HydrophobicContact CB-CD 4.04Å; D167-K196 WeakPolarHBondContact O-CE 3.49Å; D167-K196 PolarHBondContact O-NZ 2.85Å; D167-K196 WeakPolarHBondContact OD2-CD 3.27Å; D167-K196 WeakPolarHBondContact OD2-CE 3.27Å; D167-K196 IonicContact OD2-NZ 2.64Å; D167-K196 PolarHBondContact OD2-NZ 2.89Å; D167-F198 HydrophobicContact CB-CE1 3.9Å; D167-F198 HydrophobicContact CB-CZ 4.07Å; D167-K207 HydrophobicContact CB-CB 4.4Å; D167-K207 HydrophobicContact CB-CG 4.34Å; D167-K207 WeakPolarHBondContact OD1-CD 3.44Å; D167-K207 WeakPolarHBondContact OD1-CG 3.44Å; D167-A208 WeakPolarHBondContact OD2-CB 3.21Å; D167-A208 PolarHBondContact OD2-N 3.34Å
168H98.4Very high97.3Very high12 Ų1231.9 Ų31.96%0.05617%0.169CC..  trans-74.1152.9169.8-79.7-62.4000111.1S126 V172 S188 S190 D192 T194 K196S126-H168 VanDerWaalsContact CB-O 3.25Å; S126-H168 WeakPolarHBondContact CB-O 3.38Å; H168-V172 HydrophobicContact CB-CG2 4.17Å; H168-S188 PolarHBondContact CD2-OG 2.96Å; H168-S188 PolarHBondContact NE2-OG 3.29Å; H168-S190 WeakPolarHBondContact CE1-CB 3.39Å; H168-S190 WeakPolarHBondContact ND1-CB 3.41Å; H168-D192 VanDerWaalsContact CA-OD2 3.23Å; H168-D192 WeakPolarHBondContact CA-OD2 3.36Å; H168-D192 WeakPolarHBondContact CB-OD2 3.49Å; H168-D192 IonicContact CE1-OD1 3.27Å; H168-D192 IonicContact CE1-OD2 2.83Å; H168-D192 IonicContact CG-OD2 3.46Å; H168-D192 IonicContact ND1-OD1 2.74Å; H168-D192 PolarHBondContact ND1-OD1 3.46Å; H168-D192 IonicContact ND1-OD2 3.94Å; H168-D192 PolarHBondContact ND1-OD2 2.75Å; H168-T194 PolarHBondContact CE1-OG1 2.92Å; H168-T194 PolarHBondContact ND1-OG1 3.37Å; H168-K196 VanDerWaalsContact CE1-CD 3.44Å; H168-K196 WeakPolarHBondContact CE1-CD 3.26Å; H168-K196 WeakPolarHBondContact ND1-CE 3.45Å
169T98.2Very high97.6Very high123 Ų12330.9 Ų30.976%0.75516%0.164SC*.SBendtrans-111.52177.960.70000113.1D192T169-D192 PolarHBondContact N-OD2 3.38Å; T169-D192 WeakPolarHBondContact OG1-CB 3.48Å
170A98.6Very high97.7Very high30 Ų3030.4 Ų30.425%0.24816%0.163CC..SBendtrans-148.7177.9172.800000111S126 V172 S190 K191 D192S126-A170 VanDerWaalsContact OG-C 3.29Å; S126-A170 WeakPolarHBondContact OG-CA 3.28Å; S126-A170 PolarHBondContact OG-N 3.01Å; S126-A170 PolarHBondContact OG-O 2.85Å; A170-V172 PolarHBondContact O-N 2.77Å; A170-S190 PolarHBondContact O-OG 3.27Å; A170-K191 HydrophobicContact CB-CB 4.1Å; A170-D192 HydrophobicContact CB-CB 3.87Å
171E98.7Very high97.6Very high8 Ų834.2 Ų34.24%0.03719%0.188CC..  trans-44122.5-177.9177.5175172.300113.6R108 H124 T173 S190 K191R108-E171 HydrophobicContact CB-CG 4.47Å; R108-E171 WeakPolarHBondContact CD-OE1 3.42Å; R108-E171 HydrophobicContact CG-CG 4.2Å; R108-E171 VanDerWaalsContact CG-OE1 3.29Å; R108-E171 WeakPolarHBondContact CG-OE1 3.4Å; R108-E171 IonicContact CZ-OE1 2.9Å; R108-E171 IonicContact NE-OE1 3.16Å; R108-E171 IonicContact NH1-OE1 2.77Å; R108-E171 PolarHBondContact NH1-OE1 2.87Å; R108-E171 IonicContact NH1-OE2 3.7Å; H124-E171 HydrophobicContact CB-CB 4.41Å; H124-E171 HydrophobicContact CB-CG 4.17Å; H124-E171 IonicContact CE1-OE2 3.57Å; H124-E171 PolarHBondContact CE1-OE2 2.77Å; H124-E171 IonicContact ND1-OE2 3.94Å; H124-E171 PolarHBondContact ND1-OE2 2.74Å; E171-T173 HydrophobicContact CG-CG2 4.19Å; E171-T173 PolarHBondContact O-N 3.31Å; E171-S190 VanDerWaalsContact O-CA 3.26Å; E171-S190 WeakPolarHBondContact O-CA 3.45Å; E171-S190 WeakPolarHBondContact O-CB 3.34Å; E171-S190 PolarHBondContact O-OG 3.33Å; E171-K191 HydrophobicContact CB-CD 4.09Å; E171-K191 HydrophobicContact CB-CG 4.28Å; E171-K191 PolarHBondContact O-N 3.01Å; E171-K191 IonicContact OE1-NZ 3.8Å; E171-K191 VanDerWaalsContact OE2-CE 3.31Å; E171-K191 WeakPolarHBondContact OE2-CE 3.43Å; E171-K191 IonicContact OE2-NZ 2.9Å; E171-K191 PolarHBondContact OE2-NZ 3.43Å
172V98.8Very high97.6Very high0 Ų038.6 Ų38.60%022%0.215CC..EExtended strand (participates in β ladder)trans-76.4113169.3-177.30000108.5S123 I128 H168 A170 V175S123-V172 PolarHBondContact O-N 2.86Å; I128-V172 HydrophobicContact CD1-CG1 4.18Å; I128-V172 HydrophobicContact CD1-CG2 4.33Å; I128-V172 HydrophobicContact CG1-CB 4.45Å; I128-V172 HydrophobicContact CG1-CG1 4.03Å; I128-V172 HydrophobicContact CG1-CG2 3.96Å; H168-V172 HydrophobicContact CB-CG2 4.17Å; A170-V172 PolarHBondContact O-N 2.77Å; V172-V175 HydrophobicContact CG1-CG1 3.74Å
173T98.6Very high97.6Very high11 Ų1140.6 Ų40.67%0.06723%0.226CC..EExtended strand (participates in β ladder)trans-94.1-22.3-172.452.10000113.7E171 G189 K191 I218E171-T173 HydrophobicContact CG-CG2 4.19Å; E171-T173 PolarHBondContact O-N 3.31Å; T173-G189 PolarHBondContact N-O 2.85Å; T173-G189 PolarHBondContact OG1-O 3.47Å; T173-G189 VanDerWaalsContact OG1-O 3.11Å; T173-K191 HydrophobicContact CG2-CG 3.78Å; T173-I218 PolarHBondContact OG1-O 2.93Å
174C98.6Very high97.6Very high12 Ų1242.3 Ų42.38%0.08124%0.236CC..EExtended strand (participates in β ladder)trans-157.7148.8-178.244.70000110.1S188 G189 L221C174-S188 WeakPolarHBondContact O-CA 3.33Å; C174-G189 PolarHBondContact N-O 3.2Å; C174-G189 PolarHBondContact O-N 3.09Å; C174-L221 HydrophobicContact CB-CG 4.15Å
175V98.8Very high97.7Very high9 Ų942 Ų426%0.05523%0.232CC..EExtended strand (participates in β ladder)trans-139.6149173.9-64.40000108.4A109 S111 A120 I128 V172 L186 V187A109-V175 HydrophobicContact CB-CG1 4.48Å; A109-V175 HydrophobicContact CB-CG2 4.14Å; S111-V175 WeakPolarHBondContact CB-O 3.34Å; A120-V175 HydrophobicContact CB-CB 4.45Å; A120-V175 HydrophobicContact CB-CG2 3.97Å; I128-V175 HydrophobicContact CD1-CG1 4.23Å; I128-V175 HydrophobicContact CG1-CG1 4.3Å; I128-V175 HydrophobicContact CG2-CG1 4.31Å; V172-V175 HydrophobicContact CG1-CG1 3.74Å; V175-L186 HydrophobicContact CB-CD1 4.47Å; V175-V187 CarbonylContact C-O 3.6Å; V175-V187 VanDerWaalsContact CA-O 3.28Å; V175-V187 WeakPolarHBondContact CA-O 3.28Å
176D98.8Very high97.7Very high17 Ų1741.9 Ų41.99%0.09123%0.232CC..EExtended strand (participates in β ladder)trans-152.1144.9174.2-161.624000111.1S111 L186 V187 L221 H222 F223S111-D176 PolarHBondContact OG-OD1 3.49Å; D176-L186 VanDerWaalsContact O-CD1 3.31Å; D176-L186 WeakPolarHBondContact O-CD1 3.4Å; D176-V187 HydrophobicContact CB-CG1 3.97Å; D176-V187 PolarHBondContact N-O 3.07Å; D176-V187 PolarHBondContact O-N 2.9Å; D176-L221 HydrophobicContact CB-CD1 3.48Å; D176-L221 VanDerWaalsContact CB-CD1 3.48Å; D176-H222 WeakPolarHBondContact OD2-CA 3.19Å; D176-H222 IonicContact OD2-CD2 3.78Å; D176-H222 IonicContact OD2-CG 3.73Å; D176-F223 HydrophobicContact CB-CD2 4.21Å; D176-F223 PolarHBondContact OD2-N 3.23Å
177F98.7Very high97.9Very high11 Ų1136.4 Ų36.45%0.04821%0.21CC..EExtended strand (participates in β ladder)trans-88.9149.1176.2-73.2-85.6000110.3S111 N113 L118 A120 I130 L186 F200 F223S111-F177 WeakPolarHBondContact O-CE2 3.35Å; N113-F177 HydrophobicContact CB-CB 3.89Å; N113-F177 HydrophobicContact CB-CD1 4.07Å; N113-F177 HydrophobicContact CB-CD2 3.75Å; N113-F177 HydrophobicContact CB-CE2 4.2Å; N113-F177 HydrophobicContact CB-CG 3.64Å; N113-F177 VanDerWaalsContact N-CD2 3.32Å; L118-F177 HydrophobicContact CB-CE1 4.29Å; L118-F177 HydrophobicContact CB-CZ 3.91Å; L118-F177 HydrophobicContact CD1-CE1 4.32Å; A120-F177 HydrophobicContact CB-CE2 3.6Å; A120-F177 HydrophobicContact CB-CZ 3.62Å; I130-F177 HydrophobicContact CG2-CE1 4.27Å; I130-F177 HydrophobicContact CG2-CZ 4.09Å; F177-L186 HydrophobicContact CD1-CD1 3.64Å; F177-L186 HydrophobicContact CD2-CD1 3.91Å; F177-L186 HydrophobicContact CE1-CD1 3.69Å; F177-L186 HydrophobicContact CE2-CD1 3.98Å; F177-L186 HydrophobicContact CG-CD1 3.77Å; F177-L186 HydrophobicContact CZ-CD1 3.88Å; F177-F200 AromaticContact CD1-CE1 3.94Å; F177-F200 HydrophobicContact CD1-CE1 3.94Å; F177-F200 AromaticContact CD1-CZ 3.94Å; F177-F200 HydrophobicContact CD1-CZ 3.94Å; F177-F200 AromaticContact CE1-CE1 3.8Å; F177-F200 HydrophobicContact CE1-CE1 3.8Å; F177-F200 AromaticContact CE1-CZ 3.64Å; F177-F200 HydrophobicContact CE1-CZ 3.64Å; F177-F223 WeakPolarHBondContact O-CD2 3.3Å
178H98.5Very high98Very high23 Ų2334.7 Ų34.711%0.10620%0.201CC..  trans-59.8139.2169-171.9-82.8000110.2D180 I185 F223 G227H178-D180 VanDerWaalsContact C-N 3.35Å; H178-D180 VanDerWaalsContact CE1-CB 3.49Å; H178-D180 WeakPolarHBondContact CE1-CB 3.44Å; H178-D180 VanDerWaalsContact ND1-CB 3.35Å; H178-D180 WeakPolarHBondContact ND1-CB 3.21Å; H178-D180 PolarHBondContact ND1-N 3.39Å; H178-D180 VanDerWaalsContact ND1-N 3.13Å; H178-D180 PolarHBondContact O-N 2.74Å; H178-I185 HydrophobicContact CB-CB 3.78Å; H178-I185 HydrophobicContact CB-CG2 4.11Å; H178-I185 PolarHBondContact N-O 3.33Å; H178-F223 HydrophobicContact CB-CE2 4.32Å; H178-F223 HydrophobicContact CB-CZ 4.37Å; H178-F223 AromaticContact CD2-CE1 4Å; H178-G227 VanDerWaalsContact NE2-CA 3.29Å; H178-G227 WeakPolarHBondContact NE2-CA 3.35Å
179P97.9Very high98Very high35 Ų3534.1 Ų34.123%0.22720%0.198CC..SBendtrans-67-32.6-173.423.8-34.8000113.6S114 P181 P225S114-P179 PolarHBondContact OG-O 3.04Å; P179-P181 WeakPolarHBondContact O-CD 3.28Å; P179-P225 WeakPolarHBondContact CG-O 3.31Å
180D97.4Very high98Very high62 Ų6228.3 Ų28.333%0.33216%0.163SC..SBendtrans-66.8113.7173.2-173.8-22.3000110.2H178 T182 L183H178-D180 VanDerWaalsContact C-N 3.35Å; H178-D180 VanDerWaalsContact CE1-CB 3.49Å; H178-D180 WeakPolarHBondContact CE1-CB 3.44Å; H178-D180 VanDerWaalsContact ND1-CB 3.35Å; H178-D180 WeakPolarHBondContact ND1-CB 3.21Å; H178-D180 PolarHBondContact ND1-N 3.39Å; H178-D180 VanDerWaalsContact ND1-N 3.13Å; H178-D180 PolarHBondContact O-N 2.74Å; D180-T182 VanDerWaalsContact CG-OG1 3.26Å; D180-T182 PolarHBondContact O-N 2.8Å; D180-T182 WeakPolarHBondContact OD1-CB 3.48Å; D180-T182 WeakPolarHBondContact OD1-CG2 3.36Å; D180-T182 PolarHBondContact OD1-N 2.76Å; D180-T182 PolarHBondContact OD1-OG1 3.22Å; D180-T182 PolarHBondContact OD2-OG1 3.43Å; D180-L183 HydrophobicContact CB-CD1 4.21Å; D180-L183 HydrophobicContact CB-CG 4.12Å; D180-L183 PolarHBondContact O-N 3.44Å; D180-L183 VanDerWaalsContact O-N 3.15Å
181P94.9Very high98Very high81 Ų8130.7 Ų30.753%0.52617%0.167SC..THydrogen-bonded Turntrans-71-14.2-175.632.3-38.2000113.6T115 P179 L183T115-P181 HydrophobicContact CG2-CB 3.64Å; T115-P181 HydrophobicContact CG2-CG 4.4Å; P179-P181 WeakPolarHBondContact O-CD 3.28Å; P181-L183 VanDerWaalsContact C-N 3.27Å
182T96.1Very high98Very high110 Ų11031.4 Ų31.468%0.67517%0.172SC*.THydrogen-bonded Turntrans-76.2-20.3175.372.30000111.8D180D180-T182 VanDerWaalsContact CG-OG1 3.26Å; D180-T182 PolarHBondContact O-N 2.8Å; D180-T182 WeakPolarHBondContact OD1-CB 3.48Å; D180-T182 WeakPolarHBondContact OD1-CG2 3.36Å; D180-T182 PolarHBondContact OD1-N 2.76Å; D180-T182 PolarHBondContact OD1-OG1 3.22Å; D180-T182 PolarHBondContact OD2-OG1 3.43Å
183L96.6Very high98Very high74 Ų7436.9 Ų36.939%0.38719%0.193SC..  trans-94.9121.4-179.5-59.1-174.1000110.6D180 P181 I185D180-L183 HydrophobicContact CB-CD1 4.21Å; D180-L183 HydrophobicContact CB-CG 4.12Å; D180-L183 PolarHBondContact O-N 3.44Å; D180-L183 VanDerWaalsContact O-N 3.15Å; P181-L183 VanDerWaalsContact C-N 3.27Å; L183-I185 HydrophobicContact CB-CD1 4.15Å; L183-I185 HydrophobicContact CB-CG1 4.21Å; L183-I185 HydrophobicContact CD1-CD1 4.13Å; L183-I185 PolarHBondContact O-N 3.18Å
184Q96.8Very high98Very high81 Ų8137.3 Ų37.338%0.37920%0.195SC..  trans-83.960.1172.7-72.9-176.464.800110.6F200Q184-F200 VanDerWaalsContact C-CD1 3.46Å; Q184-F200 VanDerWaalsContact CA-CZ 3.5Å; Q184-F200 HydrophobicContact CB-CD1 4.38Å; Q184-F200 HydrophobicContact CB-CD2 3.74Å; Q184-F200 HydrophobicContact CB-CE1 4.19Å; Q184-F200 HydrophobicContact CB-CE2 3.5Å; Q184-F200 HydrophobicContact CB-CG 4.17Å; Q184-F200 HydrophobicContact CB-CZ 3.74Å; Q184-F200 HydrophobicContact CG-CD2 4.21Å; Q184-F200 HydrophobicContact CG-CE2 3.69Å; Q184-F200 HydrophobicContact CG-CZ 4.14Å; Q184-F200 WeakPolarHBondContact O-CD1 3.29Å; Q184-F200 VanDerWaalsContact O-CE1 3.25Å; Q184-F200 WeakPolarHBondContact O-CE1 3.49Å; Q184-F200 WeakPolarHBondContact O-CG 3.5Å; Q184-F200 PolarHBondContact O-N 3.21Å
185I97.5Very high98Very high30 Ų3036.7 Ų36.715%0.15419%0.192CC..EExtended strand (participates in β ladder)trans-113.3130-178.7-63.6174.8000110.3H178 L183 F198H178-I185 HydrophobicContact CB-CB 3.78Å; H178-I185 HydrophobicContact CB-CG2 4.11Å; H178-I185 PolarHBondContact N-O 3.33Å; L183-I185 HydrophobicContact CB-CD1 4.15Å; L183-I185 HydrophobicContact CB-CG1 4.21Å; L183-I185 HydrophobicContact CD1-CD1 4.13Å; L183-I185 PolarHBondContact O-N 3.18Å; I185-F198 VanDerWaalsContact CA-O 3.3Å; I185-F198 WeakPolarHBondContact CA-O 3.46Å
186L98.5Very high98Very high0 Ų036.8 Ų36.80%019%0.191CC..EExtended strand (participates in β ladder)trans-121.6137.2172.5-17381.8000108.9A120 I128 I130 L165 V175 D176 F177 F198 F200A120-L186 HydrophobicContact CB-CD1 3.67Å; A120-L186 HydrophobicContact CB-CD2 4.07Å; I128-L186 HydrophobicContact CG2-CD2 3.62Å; I130-L186 HydrophobicContact CD1-CD2 4.26Å; I130-L186 HydrophobicContact CG1-CD2 4.38Å; L165-L186 HydrophobicContact CD1-CD2 4.11Å; V175-L186 HydrophobicContact CB-CD1 4.47Å; D176-L186 VanDerWaalsContact O-CD1 3.31Å; D176-L186 WeakPolarHBondContact O-CD1 3.4Å; F177-L186 HydrophobicContact CD1-CD1 3.64Å; F177-L186 HydrophobicContact CD2-CD1 3.91Å; F177-L186 HydrophobicContact CE1-CD1 3.69Å; F177-L186 HydrophobicContact CE2-CD1 3.98Å; F177-L186 HydrophobicContact CG-CD1 3.77Å; F177-L186 HydrophobicContact CZ-CD1 3.88Å; L186-F198 PolarHBondContact N-O 2.97Å; L186-F198 PolarHBondContact O-N 3.49Å; L186-F200 HydrophobicContact CB-CD1 3.94Å; L186-F200 HydrophobicContact CB-CE1 3.9Å
187V98.6Very high98Very high0 Ų036.2 Ų36.20%019%0.188CC..EExtended strand (participates in β ladder)trans-107.8145.7167.473.80000110.3V175 D176 I195 K196 L197 L221 F223 L230V175-V187 CarbonylContact C-O 3.6Å; V175-V187 VanDerWaalsContact CA-O 3.28Å; V175-V187 WeakPolarHBondContact CA-O 3.28Å; D176-V187 HydrophobicContact CB-CG1 3.97Å; D176-V187 PolarHBondContact N-O 3.07Å; D176-V187 PolarHBondContact O-N 2.9Å; V187-I195 HydrophobicContact CG2-CG2 3.45Å; V187-I195 VanDerWaalsContact CG2-CG2 3.45Å; V187-K196 CarbonylContact C-O 3.53Å; V187-K196 VanDerWaalsContact CA-O 3.29Å; V187-K196 WeakPolarHBondContact CA-O 3.2Å; V187-K196 WeakPolarHBondContact CG2-O 3.37Å; V187-L197 HydrophobicContact CB-CG 4.36Å; V187-L197 HydrophobicContact CG2-CD1 4.11Å; V187-L197 HydrophobicContact CG2-CG 3.96Å; V187-L221 HydrophobicContact CG1-CD1 3.52Å; V187-L221 HydrophobicContact CG1-CD2 4.03Å; V187-L221 HydrophobicContact CG1-CG 4.41Å; V187-L221 HydrophobicContact CG2-CD2 4.09Å; V187-F223 HydrophobicContact CB-CE2 3.72Å; V187-F223 HydrophobicContact CB-CZ 3.8Å; V187-F223 HydrophobicContact CG1-CD2 3.86Å; V187-F223 HydrophobicContact CG1-CE2 3.27Å; V187-F223 HydrophobicContact CG1-CZ 3.79Å; V187-L230 HydrophobicContact CG1-CD1 3.87Å; V187-L230 HydrophobicContact CG2-CD1 4.47Å; V187-L230 HydrophobicContact CG2-CD2 3.88Å
188S98.8Very high97.9Very high0 Ų035.8 Ų35.80%019%0.186CC..EExtended strand (participates in β ladder)trans-135.8151.2172.662.80000111.9I128 H168 C174 I195 K196 F198I128-S188 VanDerWaalsContact CD1-CB 3.44Å; I128-S188 WeakPolarHBondContact CD1-OG 3.26Å; H168-S188 PolarHBondContact CD2-OG 2.96Å; H168-S188 PolarHBondContact NE2-OG 3.29Å; C174-S188 WeakPolarHBondContact O-CA 3.33Å; S188-I195 CarbonylContact O-C 3.57Å; S188-I195 VanDerWaalsContact O-CA 3.26Å; S188-I195 WeakPolarHBondContact O-CA 3.5Å; S188-K196 PolarHBondContact N-O 3.35Å; S188-K196 PolarHBondContact O-N 2.96Å; S188-F198 VanDerWaalsContact OG-CE2 3.32Å; S188-F198 WeakPolarHBondContact OG-CE2 3.42Å
189G98.8Very high97.8Very high0 Ų037.3 Ų37.30%020%0.195CC..EExtended strand (participates in β ladder)trans-120.7145.8171.800000110.4T173 C174T173-G189 PolarHBondContact N-O 2.85Å; T173-G189 PolarHBondContact OG1-O 3.47Å; T173-G189 VanDerWaalsContact OG1-O 3.11Å; C174-G189 PolarHBondContact N-O 3.2Å; C174-G189 PolarHBondContact O-N 3.09Å
190S98.8Very high97.8Very high0 Ų035.7 Ų35.70%019%0.185CC..EExtended strand (participates in β ladder)trans-138.2164.5-175.4171.40000113.4H168 A170 E171 D192 Y193 T194 I218H168-S190 WeakPolarHBondContact CE1-CB 3.39Å; H168-S190 WeakPolarHBondContact ND1-CB 3.41Å; A170-S190 PolarHBondContact O-OG 3.27Å; E171-S190 VanDerWaalsContact O-CA 3.26Å; E171-S190 WeakPolarHBondContact O-CA 3.45Å; E171-S190 WeakPolarHBondContact O-CB 3.34Å; E171-S190 PolarHBondContact O-OG 3.33Å; S190-D192 VanDerWaalsContact CB-OD1 3.22Å; S190-D192 WeakPolarHBondContact CB-OD1 3.37Å; S190-D192 PolarHBondContact O-N 3.4Å; S190-D192 VanDerWaalsContact OG-CG 3.26Å; S190-D192 PolarHBondContact OG-N 3.23Å; S190-D192 PolarHBondContact OG-OD1 3.46Å; S190-Y193 PolarHBondContact O-N 3.1Å; S190-T194 PolarHBondContact N-O 3.07Å; S190-I218 PolarHBondContact O-N 3.02Å; S190-I218 VanDerWaalsContact O-N 3.16Å
191K98.7Very high97.7Very high80 Ų8035.4 Ų35.435%0.34819%0.187SC..THydrogen-bonded Turntrans-69.3-6.3166.8-69-171-1801660114A170 E171 T173 Y193 P217A170-K191 HydrophobicContact CB-CB 4.1Å; E171-K191 HydrophobicContact CB-CD 4.09Å; E171-K191 HydrophobicContact CB-CG 4.28Å; E171-K191 PolarHBondContact O-N 3.01Å; E171-K191 IonicContact OE1-NZ 3.8Å; E171-K191 VanDerWaalsContact OE2-CE 3.31Å; E171-K191 WeakPolarHBondContact OE2-CE 3.43Å; E171-K191 IonicContact OE2-NZ 2.9Å; E171-K191 PolarHBondContact OE2-NZ 3.43Å; T173-K191 HydrophobicContact CG2-CG 3.78Å; K191-Y193 WeakPolarHBondContact O-CD2 3.47Å; K191-Y193 WeakPolarHBondContact O-CE2 3.49Å; K191-Y193 PolarHBondContact O-N 2.93Å; K191-P217 HydrophobicContact CG-CB 4.46Å
192D98.6Very high97.5Very high24 Ų2435.1 Ų35.113%0.12818%0.181CC..THydrogen-bonded Turntrans-80.112.3172.169.69.7000113.5H168 T169 A170 S190 T194H168-D192 VanDerWaalsContact CA-OD2 3.23Å; H168-D192 WeakPolarHBondContact CA-OD2 3.36Å; H168-D192 WeakPolarHBondContact CB-OD2 3.49Å; H168-D192 IonicContact CE1-OD1 3.27Å; H168-D192 IonicContact CE1-OD2 2.83Å; H168-D192 IonicContact CG-OD2 3.46Å; H168-D192 IonicContact ND1-OD1 2.74Å; H168-D192 PolarHBondContact ND1-OD1 3.46Å; H168-D192 IonicContact ND1-OD2 3.94Å; H168-D192 PolarHBondContact ND1-OD2 2.75Å; T169-D192 PolarHBondContact N-OD2 3.38Å; T169-D192 WeakPolarHBondContact OG1-CB 3.48Å; A170-D192 HydrophobicContact CB-CB 3.87Å; S190-D192 VanDerWaalsContact CB-OD1 3.22Å; S190-D192 WeakPolarHBondContact CB-OD1 3.37Å; S190-D192 PolarHBondContact O-N 3.4Å; S190-D192 VanDerWaalsContact OG-CG 3.26Å; S190-D192 PolarHBondContact OG-N 3.23Å; S190-D192 PolarHBondContact OG-OD1 3.46Å; D192-T194 VanDerWaalsContact CG-OG1 3.3Å; D192-T194 PolarHBondContact O-N 3.04Å; D192-T194 WeakPolarHBondContact OD1-CB 3.41Å; D192-T194 PolarHBondContact OD1-N 3.17Å; D192-T194 PolarHBondContact OD1-OG1 3.43Å; D192-T194 PolarHBondContact OD2-OG1 2.77Å
193Y98.7Very high97.1Very high115 Ų11534 Ų3445%0.45118%0.176SC..SBendtrans66.324.6178.4-54.3-104.6000113.2S190 K191 E214 P217S190-Y193 PolarHBondContact O-N 3.1Å; K191-Y193 WeakPolarHBondContact O-CD2 3.47Å; K191-Y193 WeakPolarHBondContact O-CE2 3.49Å; K191-Y193 PolarHBondContact O-N 2.93Å; Y193-E214 WeakPolarHBondContact CB-O 3.47Å; Y193-E214 PolarHBondContact O-N 2.79Å; Y193-P217 HydrophobicContact CD1-CG 4.22Å; Y193-P217 HydrophobicContact CE1-CG 3.64Å; Y193-P217 HydrophobicContact CE2-CG 4.23Å
194T98.7Very high96.6Very high19 Ų1934.7 Ų34.712%0.11719%0.187CC..EExtended strand (participates in β ladder)trans-124.8147.4177.770.90000112.9H168 S190 D192 K196 N211 I212H168-T194 PolarHBondContact CE1-OG1 2.92Å; H168-T194 PolarHBondContact ND1-OG1 3.37Å; S190-T194 PolarHBondContact N-O 3.07Å; D192-T194 VanDerWaalsContact CG-OG1 3.3Å; D192-T194 PolarHBondContact O-N 3.04Å; D192-T194 WeakPolarHBondContact OD1-CB 3.41Å; D192-T194 PolarHBondContact OD1-N 3.17Å; D192-T194 PolarHBondContact OD1-OG1 3.43Å; D192-T194 PolarHBondContact OD2-OG1 2.77Å; T194-K196 WeakPolarHBondContact OG1-CE 3.41Å; T194-N211 WeakPolarHBondContact CB-OD1 3.16Å; T194-N211 WeakPolarHBondContact CG2-OD1 3.44Å; T194-I212 WeakPolarHBondContact CA-O 3.35Å
195I98.8Very high96.1Very high0 Ų033.2 Ų33.20%018%0.184CC..EExtended strand (participates in β ladder)trans-104.8131.2159.8-56.6152.8000106.8V187 S188 L197 N211 I212 E214 I218 L221 L230 V232 Y242V187-I195 HydrophobicContact CG2-CG2 3.45Å; V187-I195 VanDerWaalsContact CG2-CG2 3.45Å; S188-I195 CarbonylContact O-C 3.57Å; S188-I195 VanDerWaalsContact O-CA 3.26Å; S188-I195 WeakPolarHBondContact O-CA 3.5Å; I195-L197 HydrophobicContact CG2-CD1 4.46Å; I195-N211 WeakPolarHBondContact O-CA 3.44Å; I195-I212 HydrophobicContact CB-CB 4.2Å; I195-I212 HydrophobicContact CD1-CG2 4.46Å; I195-I212 PolarHBondContact N-O 3.37Å; I195-I212 PolarHBondContact O-N 2.9Å; I195-E214 HydrophobicContact CD1-CG 4.26Å; I195-I218 HydrophobicContact CD1-CD1 4.32Å; I195-I218 HydrophobicContact CG1-CD1 3.94Å; I195-I218 HydrophobicContact CG1-CG1 4.11Å; I195-L221 HydrophobicContact CG2-CD2 4.37Å; I195-L230 HydrophobicContact CD1-CD2 4.48Å; I195-L230 HydrophobicContact CG2-CD2 3.66Å; I195-V232 HydrophobicContact CD1-CB 4.5Å; I195-V232 HydrophobicContact CD1-CG1 4.16Å; I195-V232 HydrophobicContact CD1-CG2 3.78Å; I195-Y242 HydrophobicContact CD1-CD2 4.03Å; I195-Y242 HydrophobicContact CD1-CE2 3.62Å
196K98.5Very high95.8Very high11 Ų1137.5 Ų37.55%0.04820%0.201CC..EExtended strand (participates in β ladder)trans-123.8132-176.9-74.9-177.6-172.3-78.20110.6D167 H168 V187 S188 T194 F198 A208 N211D167-K196 HydrophobicContact CB-CD 4.04Å; D167-K196 WeakPolarHBondContact O-CE 3.49Å; D167-K196 PolarHBondContact O-NZ 2.85Å; D167-K196 WeakPolarHBondContact OD2-CD 3.27Å; D167-K196 WeakPolarHBondContact OD2-CE 3.27Å; D167-K196 IonicContact OD2-NZ 2.64Å; D167-K196 PolarHBondContact OD2-NZ 2.89Å; H168-K196 VanDerWaalsContact CE1-CD 3.44Å; H168-K196 WeakPolarHBondContact CE1-CD 3.26Å; H168-K196 WeakPolarHBondContact ND1-CE 3.45Å; V187-K196 CarbonylContact C-O 3.53Å; V187-K196 VanDerWaalsContact CA-O 3.29Å; V187-K196 WeakPolarHBondContact CA-O 3.2Å; V187-K196 WeakPolarHBondContact CG2-O 3.37Å; S188-K196 PolarHBondContact N-O 3.35Å; S188-K196 PolarHBondContact O-N 2.96Å; T194-K196 WeakPolarHBondContact OG1-CE 3.41Å; K196-F198 HydrophobicContact CB-CD2 4.3Å; K196-F198 HydrophobicContact CB-CE2 3.43Å; K196-F198 VanDerWaalsContact CB-CE2 3.43Å; K196-F198 HydrophobicContact CB-CZ 3.76Å; K196-F198 HydrophobicContact CD-CE2 4.41Å; K196-F198 HydrophobicContact CD-CZ 3.91Å; K196-F198 HydrophobicContact CG-CZ 4.49Å; K196-A208 HydrophobicContact CB-CB 3.68Å; K196-A208 HydrophobicContact CD-CB 4.1Å; K196-A208 HydrophobicContact CG-CB 3.9Å; K196-N211 PolarHBondContact NZ-ND2 3.35Å; K196-N211 VanDerWaalsContact NZ-ND2 3.18Å
197L98.1Very high95.5Very high5 Ų544 Ų443%0.02623%0.229CC..EExtended strand (participates in β ladder)trans-106.4125.5173.8-70.685.4000109.2V187 I195 A208 Q209 R210 I212 V244V187-L197 HydrophobicContact CB-CG 4.36Å; V187-L197 HydrophobicContact CG2-CD1 4.11Å; V187-L197 HydrophobicContact CG2-CG 3.96Å; I195-L197 HydrophobicContact CG2-CD1 4.46Å; L197-A208 CarbonylContact O-C 3.51Å; L197-A208 VanDerWaalsContact O-CA 3.27Å; L197-A208 WeakPolarHBondContact O-CA 3.25Å; L197-A208 WeakPolarHBondContact O-CB 3.32Å; L197-Q209 HydrophobicContact CB-CG 4.48Å; L197-Q209 WeakPolarHBondContact O-CG 3.28Å; L197-Q209 PolarHBondContact O-N 3.37Å; L197-R210 HydrophobicContact CB-CB 4.29Å; L197-R210 HydrophobicContact CD1-CB 4.37Å; L197-R210 PolarHBondContact N-O 2.86Å; L197-R210 PolarHBondContact O-N 2.9Å; L197-I212 HydrophobicContact CD1-CD1 4.1Å; L197-V244 HydrophobicContact CD2-CG1 3.65Å
198F97.7Very high95.4Very high1 Ų145 Ų450%0.00424%0.238CC..EExtended strand (participates in β ladder)trans-112.7125.5-179.5-60.1-95.5000109.1I128 L165 D167 I185 L186 S188 K196 A208I128-F198 HydrophobicContact CD1-CE2 4.08Å; I128-F198 HydrophobicContact CD1-CZ 4.42Å; L165-F198 HydrophobicContact CB-CD1 4.17Å; L165-F198 HydrophobicContact CB-CE1 4.02Å; L165-F198 HydrophobicContact CD1-CB 3.89Å; L165-F198 HydrophobicContact CD1-CD1 3.78Å; L165-F198 HydrophobicContact CD1-CD2 4.09Å; L165-F198 HydrophobicContact CD1-CE1 4.31Å; L165-F198 HydrophobicContact CD1-CG 3.66Å; L165-F198 HydrophobicContact CD2-CD1 4.23Å; L165-F198 HydrophobicContact CG-CD1 4.28Å; D167-F198 HydrophobicContact CB-CE1 3.9Å; D167-F198 HydrophobicContact CB-CZ 4.07Å; I185-F198 VanDerWaalsContact CA-O 3.3Å; I185-F198 WeakPolarHBondContact CA-O 3.46Å; L186-F198 PolarHBondContact N-O 2.97Å; L186-F198 PolarHBondContact O-N 3.49Å; S188-F198 VanDerWaalsContact OG-CE2 3.32Å; S188-F198 WeakPolarHBondContact OG-CE2 3.42Å; K196-F198 HydrophobicContact CB-CD2 4.3Å; K196-F198 HydrophobicContact CB-CE2 3.43Å; K196-F198 VanDerWaalsContact CB-CE2 3.43Å; K196-F198 HydrophobicContact CB-CZ 3.76Å; K196-F198 HydrophobicContact CD-CE2 4.41Å; K196-F198 HydrophobicContact CD-CZ 3.91Å; K196-F198 HydrophobicContact CG-CZ 4.49Å; F198-A208 HydrophobicContact CD1-CB 4.15Å; F198-A208 HydrophobicContact CE1-CB 3.91Å; F198-A208 VanDerWaalsContact CE1-N 3.33Å; F198-A208 HydrophobicContact CE2-CB 4.36Å; F198-A208 HydrophobicContact CZ-CB 4.02Å
199D96.5Very high95.2Very high55 Ų5549.8 Ų49.829%0.29426%0.26SS..EExtended strand (participates in β ladder)trans-88111.8157.6-179.3-11.9000107S201 Q209D199-S201 WeakPolarHBondContact OD1-CB 3.18Å; D199-S201 PolarHBondContact OD1-N 2.86Å; D199-S201 PolarHBondContact OD1-OG 3.25Å; D199-S201 PolarHBondContact OD2-OG 2.84Å; D199-Q209 HydrophobicContact CB-CG 4.44Å
200F96Very high95.1Very high2 Ų253.4 Ų53.41%0.00927%0.274CS..  trans-102.510.3-17863.8-97.3000113.3L118 I130 R163 F177 Q184 L186 N202L118-F200 HydrophobicContact CD1-CE2 3.93Å; L118-F200 HydrophobicContact CD1-CZ 4.08Å; I130-F200 HydrophobicContact CD1-CB 3.89Å; I130-F200 HydrophobicContact CD1-CD1 3.51Å; I130-F200 HydrophobicContact CD1-CD2 3.8Å; I130-F200 HydrophobicContact CD1-CE1 3.91Å; I130-F200 HydrophobicContact CD1-CE2 4.19Å; I130-F200 HydrophobicContact CD1-CG 3.45Å; I130-F200 VanDerWaalsContact CD1-CG 3.45Å; I130-F200 HydrophobicContact CD1-CZ 4.25Å; R163-F200 HydrophobicContact CG-CB 4.22Å; R163-F200 PolarHBondContact NE-O 3.23Å; R163-F200 PolarHBondContact NH2-O 2.73Å; F177-F200 AromaticContact CD1-CE1 3.94Å; F177-F200 HydrophobicContact CD1-CE1 3.94Å; F177-F200 AromaticContact CD1-CZ 3.94Å; F177-F200 HydrophobicContact CD1-CZ 3.94Å; F177-F200 AromaticContact CE1-CE1 3.8Å; F177-F200 HydrophobicContact CE1-CE1 3.8Å; F177-F200 AromaticContact CE1-CZ 3.64Å; F177-F200 HydrophobicContact CE1-CZ 3.64Å; Q184-F200 VanDerWaalsContact C-CD1 3.46Å; Q184-F200 VanDerWaalsContact CA-CZ 3.5Å; Q184-F200 HydrophobicContact CB-CD1 4.38Å; Q184-F200 HydrophobicContact CB-CD2 3.74Å; Q184-F200 HydrophobicContact CB-CE1 4.19Å; Q184-F200 HydrophobicContact CB-CE2 3.5Å; Q184-F200 HydrophobicContact CB-CG 4.17Å; Q184-F200 HydrophobicContact CB-CZ 3.74Å; Q184-F200 HydrophobicContact CG-CD2 4.21Å; Q184-F200 HydrophobicContact CG-CE2 3.69Å; Q184-F200 HydrophobicContact CG-CZ 4.14Å; Q184-F200 WeakPolarHBondContact O-CD1 3.29Å; Q184-F200 VanDerWaalsContact O-CE1 3.25Å; Q184-F200 WeakPolarHBondContact O-CE1 3.49Å; Q184-F200 WeakPolarHBondContact O-CG 3.5Å; Q184-F200 PolarHBondContact O-N 3.21Å; L186-F200 HydrophobicContact CB-CD1 3.94Å; L186-F200 HydrophobicContact CB-CE1 3.9Å; F200-N202 VanDerWaalsContact C-N 3.25Å; F200-N202 PolarHBondContact O-N 2.9Å
201S95.5Very high95Very high56 Ų5657.2 Ų57.239%0.39229%0.294SS..SBendtrans-56.1-42174630000111.5R163 D199 P203R163-S201 PolarHBondContact NH2-O 2.62Å; D199-S201 WeakPolarHBondContact OD1-CB 3.18Å; D199-S201 PolarHBondContact OD1-N 2.86Å; D199-S201 PolarHBondContact OD1-OG 3.25Å; D199-S201 PolarHBondContact OD2-OG 2.84Å; S201-P203 WeakPolarHBondContact O-CD 3.44Å
202N90.8Very high94.9Very high74 Ų7453.8 Ų53.840%0.39628%0.279SS..SBendtrans-87.4117.3175.3-176-14.1000111.5F200 S204 V205F200-N202 VanDerWaalsContact C-N 3.25Å; F200-N202 PolarHBondContact O-N 2.9Å; N202-S204 PolarHBondContact ND2-OG 3.11Å; N202-S204 VanDerWaalsContact ND2-OG 3.12Å; N202-S204 PolarHBondContact O-N 2.93Å; N202-S204 VanDerWaalsContact O-N 3.11Å; N202-S204 WeakPolarHBondContact OD1-CB 3.21Å; N202-S204 PolarHBondContact OD1-N 2.86Å; N202-S204 PolarHBondContact OD1-OG 2.84Å; N202-V205 HydrophobicContact CB-CG2 3.9Å; N202-V205 PolarHBondContact O-N 2.94Å; N202-V205 VanDerWaalsContact O-N 3.12Å
203P87.2Confident94.9Very high86 Ų8657.3 Ų57.356%0.55830%0.304SS*.THydrogen-bonded Turntrans-57.4-24.8177.6-16.523.6000116R163 S201 V205R163-P203 VanDerWaalsContact CZ-CA 3.43Å; R163-P203 VanDerWaalsContact NH2-CG 3.33Å; S201-P203 WeakPolarHBondContact O-CD 3.44Å; P203-V205 VanDerWaalsContact C-N 3.34Å
204S87.8Confident94.8Very high89 Ų8953.3 Ų53.362%0.62229%0.289SS*.THydrogen-bonded Turntrans-78-19.1-179.265.10000113.4N202 K206N202-S204 PolarHBondContact ND2-OG 3.11Å; N202-S204 VanDerWaalsContact ND2-OG 3.12Å; N202-S204 PolarHBondContact O-N 2.93Å; N202-S204 VanDerWaalsContact O-N 3.11Å; N202-S204 WeakPolarHBondContact OD1-CB 3.21Å; N202-S204 PolarHBondContact OD1-N 2.86Å; N202-S204 PolarHBondContact OD1-OG 2.84Å; S204-K206 PolarHBondContact O-N 2.99Å
205V86.3Confident94.7Very high51 Ų5156.6 Ų56.631%0.30932%0.318SS..  trans-81.9116.5-177.2177.50000109.6N202 P203 K207N202-V205 HydrophobicContact CB-CG2 3.9Å; N202-V205 PolarHBondContact O-N 2.94Å; N202-V205 VanDerWaalsContact O-N 3.12Å; P203-V205 VanDerWaalsContact C-N 3.34Å; V205-K207 VanDerWaalsContact CG1-O 3.26Å; V205-K207 WeakPolarHBondContact CG1-O 3.38Å
206K89.7Confident94.7Very high119 Ų11957.2 Ų57.252%0.51732%0.323SS..  trans-111.7-8.6176.4-61.4-177.8-178.9178.90113.4Y166 S204Y166-K206 PolarHBondContact N-O 2.78Å; S204-K206 PolarHBondContact O-N 2.99Å
207K94.2Very high94.7Very high137 Ų13757.2 Ų57.260%0.59632%0.324SS*.SBendtrans-110.3157.5-176.1-66.1-164.3173.2-172.40111.5D167 V205D167-K207 HydrophobicContact CB-CB 4.4Å; D167-K207 HydrophobicContact CB-CG 4.34Å; D167-K207 WeakPolarHBondContact OD1-CD 3.44Å; D167-K207 WeakPolarHBondContact OD1-CG 3.44Å; V205-K207 VanDerWaalsContact CG1-O 3.26Å; V205-K207 WeakPolarHBondContact CG1-O 3.38Å
208A95.4Very high94.8Very high22 Ų2257 Ų5718%0.18232%0.323CS..  trans-69140.717900000110.8D167 K196 L197 F198 R210D167-A208 WeakPolarHBondContact OD2-CB 3.21Å; D167-A208 PolarHBondContact OD2-N 3.34Å; K196-A208 HydrophobicContact CB-CB 3.68Å; K196-A208 HydrophobicContact CD-CB 4.1Å; K196-A208 HydrophobicContact CG-CB 3.9Å; L197-A208 CarbonylContact O-C 3.51Å; L197-A208 VanDerWaalsContact O-CA 3.27Å; L197-A208 WeakPolarHBondContact O-CA 3.25Å; L197-A208 WeakPolarHBondContact O-CB 3.32Å; F198-A208 HydrophobicContact CD1-CB 4.15Å; F198-A208 HydrophobicContact CE1-CB 3.91Å; F198-A208 VanDerWaalsContact CE1-N 3.33Å; F198-A208 HydrophobicContact CE2-CB 4.36Å; F198-A208 HydrophobicContact CZ-CB 4.02Å; A208-R210 VanDerWaalsContact C-N 3.33Å; A208-R210 WeakPolarHBondContact CB-O 3.16Å
209Q95.3Very high94.8Very high99 Ų9959.1 Ų59.146%0.46333%0.331SS..SBendtrans-74.9-27.5169.256.1166.8-23.100111.8L197 D199L197-Q209 HydrophobicContact CB-CG 4.48Å; L197-Q209 WeakPolarHBondContact O-CG 3.28Å; L197-Q209 PolarHBondContact O-N 3.37Å; D199-Q209 HydrophobicContact CB-CG 4.44Å
210R95.5Very high94.9Very high77 Ų7756.8 Ų56.829%0.29132%0.319SS..EExtended strand (participates in β ladder)trans-137.7144.4175-65.2-175.8178.21512110.6L197 A208 V244L197-R210 HydrophobicContact CB-CB 4.29Å; L197-R210 HydrophobicContact CD1-CB 4.37Å; L197-R210 PolarHBondContact N-O 2.86Å; L197-R210 PolarHBondContact O-N 2.9Å; A208-R210 VanDerWaalsContact C-N 3.33Å; A208-R210 WeakPolarHBondContact CB-O 3.16Å; R210-V244 PolarHBondContact NH1-O 2.97Å
211N96.6Very high95Very high79 Ų7956.9 Ų56.942%0.42232%0.319SS..EExtended strand (participates in β ladder)trans-130.5126.8177.4-178-21000108.4T194 I195 K196T194-N211 WeakPolarHBondContact CB-OD1 3.16Å; T194-N211 WeakPolarHBondContact CG2-OD1 3.44Å; I195-N211 WeakPolarHBondContact O-CA 3.44Å; K196-N211 PolarHBondContact NZ-ND2 3.35Å; K196-N211 VanDerWaalsContact NZ-ND2 3.18Å
212I97.8Very high95.2Very high8 Ų856.3 Ų56.34%0.04131%0.31CS..EExtended strand (participates in β ladder)trans-113.8112.8177.7-54.3172.2000107.2T194 I195 L197 Y242 C247T194-I212 WeakPolarHBondContact CA-O 3.35Å; I195-I212 HydrophobicContact CB-CB 4.2Å; I195-I212 HydrophobicContact CD1-CG2 4.46Å; I195-I212 PolarHBondContact N-O 3.37Å; I195-I212 PolarHBondContact O-N 2.9Å; L197-I212 HydrophobicContact CD1-CD1 4.1Å; I212-Y242 HydrophobicContact CD1-CD1 4.38Å; I212-Y242 HydrophobicContact CD1-CG 4.47Å; I212-Y242 HydrophobicContact CG2-CD1 3.84Å; I212-Y242 HydrophobicContact CG2-CE1 3.54Å; I212-C247 HydrophobicContact CD1-CB 4.24Å; I212-C247 HydrophobicContact CG1-CB 4.07Å
213P97.9Very high95.6Very high99 Ų9953.1 Ų53.164%0.64329%0.293SS*.EExtended strand (participates in β ladder)trans-72.9148.6175.631.3-34.3000110.6
214E97.6Very high96.1Very high30 Ų3050.5 Ų50.514%0.1427%0.273CS..  trans-129.6156177.5-102-63.994.300112.1Y193 I195 S216 I218 R240 Y242Y193-E214 WeakPolarHBondContact CB-O 3.47Å; Y193-E214 PolarHBondContact O-N 2.79Å; I195-E214 HydrophobicContact CD1-CG 4.26Å; E214-S216 VanDerWaalsContact C-N 3.34Å; E214-I218 HydrophobicContact CB-CD1 3.76Å; E214-I218 HydrophobicContact CG-CD1 3.66Å; E214-R240 IonicContact OE1-NE 3.39Å; E214-R240 IonicContact OE2-CZ 2.96Å; E214-R240 IonicContact OE2-NE 3.53Å; E214-R240 PolarHBondContact OE2-NE 3.45Å; E214-Y242 VanDerWaalsContact CG-OH 3.3Å; E214-Y242 WeakPolarHBondContact CG-OH 3.36Å; E214-Y242 PolarHBondContact OE1-OH 3.31Å
215A96.9Very high96.6Very high88 Ų8848.8 Ų48.873%0.72726%0.26SS*.SBendtrans-83.9-11.6179.400000113.3
216S98.3Very high97.1Very high14 Ų1448.9 Ų48.910%0.09826%0.263CS..SBendtrans-139.7149-175.81780000110.5E214 I218 T234 Q235 H236E214-S216 VanDerWaalsContact C-N 3.34Å; S216-I218 PolarHBondContact O-N 2.56Å; S216-T234 PolarHBondContact OG-OG1 3.06Å; S216-Q235 WeakPolarHBondContact OG-CB 3.28Å; S216-Q235 PolarHBondContact OG-N 2.84Å; S216-H236 PolarHBondContact OG-N 3.43Å; S216-H236 VanDerWaalsContact OG-N 3.09Å
217P98.6Very high97.5Very high11 Ų1143.3 Ų43.37%0.07124%0.239CC..  trans-57.7132.6176.6-29.340.4000111.6K191 Y193 T234 Q235K191-P217 HydrophobicContact CG-CB 4.46Å; Y193-P217 HydrophobicContact CD1-CG 4.22Å; Y193-P217 HydrophobicContact CE1-CG 3.64Å; Y193-P217 HydrophobicContact CE2-CG 4.23Å; P217-T234 CarbonylContact O-C 3.55Å; P217-T234 WeakPolarHBondContact O-CA 3.45Å; P217-T234 WeakPolarHBondContact O-CB 3.5Å; P217-Q235 HydrophobicContact CB-CG 4.15Å; P217-Q235 VanDerWaalsContact CG-OE1 3.22Å; P217-Q235 PolarHBondContact O-N 2.89Å
218I98.8Very high97.7Very high1 Ų141.4 Ų41.41%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-70143.6179.8-46.8-56.9000109.1T173 S190 I195 E214 S216 V232 T234T173-I218 PolarHBondContact OG1-O 2.93Å; S190-I218 PolarHBondContact O-N 3.02Å; S190-I218 VanDerWaalsContact O-N 3.16Å; I195-I218 HydrophobicContact CD1-CD1 4.32Å; I195-I218 HydrophobicContact CG1-CD1 3.94Å; I195-I218 HydrophobicContact CG1-CG1 4.11Å; E214-I218 HydrophobicContact CB-CD1 3.76Å; E214-I218 HydrophobicContact CG-CD1 3.66Å; S216-I218 PolarHBondContact O-N 2.56Å; I218-V232 HydrophobicContact CD1-CG1 4.01Å; I218-V232 HydrophobicContact CG2-CG1 3.92Å; I218-T234 HydrophobicContact CD1-CG2 3.87Å
219R98.6Very high97.8Very high44 Ų4443.6 Ų43.617%0.16624%0.241CC..EExtended strand (participates in β ladder)trans-119.4-32.1175.8-70.2-175.169.781-12.8112.8G233 T234 Q235 V263 N264 R354R219-G233 PolarHBondContact N-O 2.81Å; R219-T234 WeakPolarHBondContact CD-O 3.48Å; R219-Q235 HydrophobicContact CG-CG 3.99Å; R219-V263 WeakPolarHBondContact CB-O 3.39Å; R219-V263 VanDerWaalsContact CD-O 3.3Å; R219-V263 WeakPolarHBondContact CD-O 3.31Å; R219-V263 PolarHBondContact NE-O 3.39Å; R219-N264 PolarHBondContact NE-OD1 3.34Å; R219-N264 PolarHBondContact NH2-OD1 2.69Å; R219-R354 VanDerWaalsContact CZ-NH1 3.35Å
220T98.7Very high97.9Very high7 Ų739 Ų394%0.04322%0.219CC..EExtended strand (participates in β ladder)trans-161.1150.4-172.9-172.20000109.6G233 V263 V266T220-G233 PolarHBondContact N-O 3.31Å; T220-G233 VanDerWaalsContact N-O 3.12Å; T220-G233 PolarHBondContact O-N 3.46Å; T220-G233 VanDerWaalsContact O-O 3.14Å; T220-V263 HydrophobicContact CG2-CG1 4.32Å; T220-V266 HydrophobicContact CG2-CB 4.26Å; T220-V266 HydrophobicContact CG2-CG1 3.81Å; T220-V266 HydrophobicContact CG2-CG2 3.89Å; T220-V266 PolarHBondContact OG1-N 3.16Å
221L98.8Very high98.1Very high4 Ų435.4 Ų35.42%0.02121%0.206CC..EExtended strand (participates in β ladder)trans-148163.9170.757.571.5000109.2C174 D176 V187 I195 L230 L231 V232C174-L221 HydrophobicContact CB-CG 4.15Å; D176-L221 HydrophobicContact CB-CD1 3.48Å; D176-L221 VanDerWaalsContact CB-CD1 3.48Å; V187-L221 HydrophobicContact CG1-CD1 3.52Å; V187-L221 HydrophobicContact CG1-CD2 4.03Å; V187-L221 HydrophobicContact CG1-CG 4.41Å; V187-L221 HydrophobicContact CG2-CD2 4.09Å; I195-L221 HydrophobicContact CG2-CD2 4.37Å; L221-L230 HydrophobicContact CB-CD1 4.21Å; L221-L230 HydrophobicContact CB-CG 4.47Å; L221-L230 HydrophobicContact CD1-CD1 4.3Å; L221-L231 CarbonylContact C-O 3.59Å; L221-L231 WeakPolarHBondContact CA-O 3.47Å; L221-V232 HydrophobicContact CB-CG2 4.08Å
222H98.8Very high98.2Very high44 Ų4431.7 Ų31.720%0.20419%0.186CC..EExtended strand (participates in β ladder)trans-158.5134171.6-162-99.6000110.3D176 L231 V266 R267 W268D176-H222 WeakPolarHBondContact OD2-CA 3.19Å; D176-H222 IonicContact OD2-CD2 3.78Å; D176-H222 IonicContact OD2-CG 3.73Å; H222-L231 PolarHBondContact N-O 3.47Å; H222-L231 PolarHBondContact O-N 2.79Å; H222-V266 HydrophobicContact CB-CG2 4.25Å; H222-R267 VanDerWaalsContact CD2-CD 3.44Å; H222-R267 WeakPolarHBondContact CD2-CD 3.49Å; H222-W268 AromaticContact ND1-CD1 3.76Å
223F98.7Very high98.2Very high6 Ų631.3 Ų31.33%0.02618%0.184CC..EExtended strand (participates in β ladder)trans-64.3143.2171.1-84.4-74.5000110.9D176 F177 H178 V187 L230 V244D176-F223 HydrophobicContact CB-CD2 4.21Å; D176-F223 PolarHBondContact OD2-N 3.23Å; F177-F223 WeakPolarHBondContact O-CD2 3.3Å; H178-F223 HydrophobicContact CB-CE2 4.32Å; H178-F223 HydrophobicContact CB-CZ 4.37Å; H178-F223 AromaticContact CD2-CE1 4Å; V187-F223 HydrophobicContact CB-CE2 3.72Å; V187-F223 HydrophobicContact CB-CZ 3.8Å; V187-F223 HydrophobicContact CG1-CD2 3.86Å; V187-F223 HydrophobicContact CG1-CE2 3.27Å; V187-F223 HydrophobicContact CG1-CZ 3.79Å; F223-L230 HydrophobicContact CD1-CD1 4.23Å; F223-L230 HydrophobicContact CD2-CD1 4.48Å; F223-L230 HydrophobicContact CE1-CD1 4.45Å; F223-L230 HydrophobicContact CG-CD1 4.25Å; F223-V244 HydrophobicContact CD1-CG2 4.42Å; F223-V244 HydrophobicContact CE1-CG2 3.95Å
224H98.4Very high98.3Very high31 Ų3126.6 Ų26.614%0.14415%0.153CC..  trans-66.7145.7160-179-86.9000108.7S226 G227 F229 W268 G272H224-S226 VanDerWaalsContact ND1-CB 3.26Å; H224-S226 WeakPolarHBondContact ND1-CB 3.36Å; H224-S226 PolarHBondContact ND1-N 3.42Å; H224-S226 PolarHBondContact ND1-OG 2.77Å; H224-S226 PolarHBondContact O-N 3.17Å; H224-G227 WeakPolarHBondContact O-CA 3.37Å; H224-G227 PolarHBondContact O-N 3.12Å; H224-F229 HydrophobicContact CB-CB 3.84Å; H224-F229 WeakPolarHBondContact CB-O 3.34Å; H224-F229 PolarHBondContact N-O 2.98Å; H224-W268 HydrophobicContact CB-CD2 4.35Å; H224-W268 HydrophobicContact CB-CZ2 4.37Å; H224-W268 AromaticContact CD2-CD2 3.65Å; H224-W268 AromaticContact CD2-CE2 3.74Å; H224-W268 AromaticContact CD2-CE3 3.51Å; H224-W268 AromaticContact CD2-CH2 3.63Å; H224-W268 AromaticContact CD2-CZ2 3.75Å; H224-W268 AromaticContact CD2-CZ3 3.5Å; H224-W268 VanDerWaalsContact CD2-CZ3 3.5Å; H224-W268 WeakPolarHBondContact CD2-CZ3 2.92Å; H224-G272 PolarHBondContact NE2-O 3.46Å
225P97.4Very high98.3Very high53 Ų5329.5 Ų29.534%0.34417%0.167SC..THydrogen-bonded Turntrans-54.4-25.7179.6-30.337.4000115.5P179 G227 S269 P270P179-P225 WeakPolarHBondContact CG-O 3.31Å; P225-G227 VanDerWaalsContact C-N 3.26Å; P225-G227 PolarHBondContact O-N 3.39Å; P225-S269 WeakPolarHBondContact CG-O 3.27Å; P225-P270 WeakPolarHBondContact CG-O 3.46Å
226S97.3Very high98.4Very high54 Ų5429.4 Ų29.438%0.37815%0.151SC..THydrogen-bonded Turntrans-73-14.9173.571.20000114.2H224 N228H224-S226 VanDerWaalsContact ND1-CB 3.26Å; H224-S226 WeakPolarHBondContact ND1-CB 3.36Å; H224-S226 PolarHBondContact ND1-N 3.42Å; H224-S226 PolarHBondContact ND1-OG 2.77Å; H224-S226 PolarHBondContact O-N 3.17Å; S226-N228 PolarHBondContact O-N 3.27Å; S226-N228 PolarHBondContact O-ND2 2.92Å; S226-N228 PolarHBondContact OG-N 2.93Å; S226-N228 PolarHBondContact OG-ND2 3.31Å
227G97.9Very high98.3Very high1 Ų133 Ų331%0.0117%0.165CC..SBendtrans77.5-12.9-175.400000115.2H178 H224 P225H178-G227 VanDerWaalsContact NE2-CA 3.29Å; H178-G227 WeakPolarHBondContact NE2-CA 3.35Å; H224-G227 WeakPolarHBondContact O-CA 3.37Å; H224-G227 PolarHBondContact O-N 3.12Å; P225-G227 VanDerWaalsContact C-N 3.26Å; P225-G227 PolarHBondContact O-N 3.39Å
228N97.7Very high98.3Very high97 Ų9733.8 Ų33.852%0.51917%0.17SC..SBendtrans-80.6-18.8-174.7-61.5-50.4000114S226 V244S226-N228 PolarHBondContact O-N 3.27Å; S226-N228 PolarHBondContact O-ND2 2.92Å; S226-N228 PolarHBondContact OG-N 2.93Å; S226-N228 PolarHBondContact OG-ND2 3.31Å; N228-V244 WeakPolarHBondContact O-CB 3.3Å; N228-V244 WeakPolarHBondContact O-CG2 3.28Å; N228-V244 PolarHBondContact O-N 2.97Å
229F98.1Very high98.3Very high68 Ų6834.1 Ų34.130%0.29817%0.171SC..EExtended strand (participates in β ladder)trans-126.8149.7-177.4-61.7-79.8000112.2H224 L241 Y242 D243H224-F229 HydrophobicContact CB-CB 3.84Å; H224-F229 WeakPolarHBondContact CB-O 3.34Å; H224-F229 PolarHBondContact N-O 2.98Å; F229-L241 HydrophobicContact CB-CD1 3.89Å; F229-L241 HydrophobicContact CB-CG 4.49Å; F229-L241 HydrophobicContact CD1-CD2 4.39Å; F229-L241 HydrophobicContact CD1-CG 4.3Å; F229-Y242 CarbonylContact C-O 3.56Å; F229-Y242 WeakPolarHBondContact CA-O 3.37Å; F229-D243 HydrophobicContact CD1-CB 4.29Å; F229-D243 HydrophobicContact CE1-CB 4.09Å
230L98.4Very high98.2Very high2 Ų233.5 Ų33.51%0.0117%0.169CC..EExtended strand (participates in β ladder)trans-125.7118.5176.7-175.273.8000109.9V187 I195 L221 F223 V232 L241 Y242 V244V187-L230 HydrophobicContact CG1-CD1 3.87Å; V187-L230 HydrophobicContact CG2-CD1 4.47Å; V187-L230 HydrophobicContact CG2-CD2 3.88Å; I195-L230 HydrophobicContact CD1-CD2 4.48Å; I195-L230 HydrophobicContact CG2-CD2 3.66Å; L221-L230 HydrophobicContact CB-CD1 4.21Å; L221-L230 HydrophobicContact CB-CG 4.47Å; L221-L230 HydrophobicContact CD1-CD1 4.3Å; F223-L230 HydrophobicContact CD1-CD1 4.23Å; F223-L230 HydrophobicContact CD2-CD1 4.48Å; F223-L230 HydrophobicContact CE1-CD1 4.45Å; F223-L230 HydrophobicContact CG-CD1 4.25Å; L230-V232 HydrophobicContact CD2-CG2 3.76Å; L230-V232 HydrophobicContact CG-CG2 3.81Å; L230-L241 CarbonylContact O-C 3.58Å; L230-L241 WeakPolarHBondContact O-CA 3.5Å; L230-Y242 PolarHBondContact N-O 3.11Å; L230-Y242 PolarHBondContact O-N 3.47Å; L230-V244 HydrophobicContact CB-CG2 4.14Å
231L98.7Very high98.2Very high3 Ų334.1 Ų34.12%0.01617%0.172CC..EExtended strand (participates in β ladder)trans-87.9133.8172.4179.764.7000109.1L221 H222 L241 V266 W268 F275L221-L231 CarbonylContact C-O 3.59Å; L221-L231 WeakPolarHBondContact CA-O 3.47Å; H222-L231 PolarHBondContact N-O 3.47Å; H222-L231 PolarHBondContact O-N 2.79Å; L231-L241 HydrophobicContact CB-CD1 4.49Å; L231-V266 HydrophobicContact CB-CG2 4.4Å; L231-V266 HydrophobicContact CD2-CB 3.68Å; L231-V266 HydrophobicContact CD2-CG1 4.31Å; L231-V266 HydrophobicContact CD2-CG2 4.16Å; L231-V266 HydrophobicContact CG-CB 3.86Å; L231-V266 HydrophobicContact CG-CG1 4.21Å; L231-V266 HydrophobicContact CG-CG2 3.94Å; L231-W268 HydrophobicContact CB-CZ2 4.43Å; L231-W268 VanDerWaalsContact CB-NE1 3.31Å; L231-F275 HydrophobicContact CD1-CD2 4.26Å; L231-F275 HydrophobicContact CD1-CE2 4.06Å; L231-F275 HydrophobicContact CD1-CZ 4.48Å; L231-F275 HydrophobicContact CD2-CB 3.77Å; L231-F275 HydrophobicContact CD2-CD1 4.5Å; L231-F275 HydrophobicContact CD2-CD2 3.39Å; L231-F275 HydrophobicContact CD2-CE2 4.05Å; L231-F275 HydrophobicContact CD2-CG 3.65Å; L231-F275 HydrophobicContact CG-CD2 4.49Å
232V98.8Very high98.2Very high0 Ų034.2 Ų34.20%017%0.172CC..EExtended strand (participates in β ladder)trans-134.7133.7-174-178.90000110.7I195 I218 L221 L230 T234 R240 Y242I195-V232 HydrophobicContact CD1-CB 4.5Å; I195-V232 HydrophobicContact CD1-CG1 4.16Å; I195-V232 HydrophobicContact CD1-CG2 3.78Å; I218-V232 HydrophobicContact CD1-CG1 4.01Å; I218-V232 HydrophobicContact CG2-CG1 3.92Å; L221-V232 HydrophobicContact CB-CG2 4.08Å; L230-V232 HydrophobicContact CD2-CG2 3.76Å; L230-V232 HydrophobicContact CG-CG2 3.81Å; V232-T234 HydrophobicContact CG1-CG2 4.08Å; V232-R240 HydrophobicContact CB-CB 4.17Å; V232-R240 PolarHBondContact N-O 2.81Å; V232-R240 PolarHBondContact O-N 3.2Å; V232-Y242 HydrophobicContact CB-CD2 4.47Å; V232-Y242 HydrophobicContact CB-CE2 4.14Å; V232-Y242 HydrophobicContact CG2-CD2 3.79Å; V232-Y242 HydrophobicContact CG2-CE2 3.85Å
233G98.6Very high98.1Very high0 Ų033.6 Ų33.60%017%0.171CC..EExtended strand (participates in β ladder)trans-114.9137.6170.400000110.9R219 T220R219-G233 PolarHBondContact N-O 2.81Å; T220-G233 PolarHBondContact N-O 3.31Å; T220-G233 VanDerWaalsContact N-O 3.12Å; T220-G233 PolarHBondContact O-N 3.46Å; T220-G233 VanDerWaalsContact O-O 3.14Å
234T98.7Very high98Very high0 Ų034.2 Ų34.20%018%0.175CC..EExtended strand (participates in β ladder)trans-124.4-176.4-174.670.40000111S216 P217 I218 R219 V232 H236 V263S216-T234 PolarHBondContact OG-OG1 3.06Å; P217-T234 CarbonylContact O-C 3.55Å; P217-T234 WeakPolarHBondContact O-CA 3.45Å; P217-T234 WeakPolarHBondContact O-CB 3.5Å; I218-T234 HydrophobicContact CD1-CG2 3.87Å; R219-T234 WeakPolarHBondContact CD-O 3.48Å; V232-T234 HydrophobicContact CG1-CG2 4.08Å; T234-H236 PolarHBondContact O-N 2.72Å; T234-H236 WeakPolarHBondContact OG1-CB 3.28Å; T234-H236 PolarHBondContact OG1-N 2.65Å; T234-H236 VanDerWaalsContact OG1-N 3.07Å; T234-H236 PolarHBondContact OG1-O 3.06Å; T234-V263 PolarHBondContact O-N 3.29Å
235Q98.6Very high97.9Very high92 Ų9239 Ų3943%0.4320%0.197SC..SBendtrans-66.5-15.2166.9-69.8-178.6-20.900113.1S216 P217 R219 A262S216-Q235 WeakPolarHBondContact OG-CB 3.28Å; S216-Q235 PolarHBondContact OG-N 2.84Å; P217-Q235 HydrophobicContact CB-CG 4.15Å; P217-Q235 VanDerWaalsContact CG-OE1 3.22Å; P217-Q235 PolarHBondContact O-N 2.89Å; R219-Q235 HydrophobicContact CG-CG 3.99Å; Q235-A262 WeakPolarHBondContact O-CB 3.42Å
236H98.3Very high97.9Very high86 Ų8639.9 Ų39.940%0.39820%0.202SC..SBendtrans-82.7155.4168.8-166.7-94.5000110.9S216 T234 T238S216-H236 PolarHBondContact OG-N 3.43Å; S216-H236 VanDerWaalsContact OG-N 3.09Å; T234-H236 PolarHBondContact O-N 2.72Å; T234-H236 WeakPolarHBondContact OG1-CB 3.28Å; T234-H236 PolarHBondContact OG1-N 2.65Å; T234-H236 VanDerWaalsContact OG1-N 3.07Å; T234-H236 PolarHBondContact OG1-O 3.06Å; H236-T238 PolarHBondContact CE1-OG1 3.44Å; H236-T238 WeakPolarHBondContact ND1-CB 3.29Å; H236-T238 PolarHBondContact ND1-N 3Å; H236-T238 VanDerWaalsContact ND1-N 3.18Å; H236-T238 PolarHBondContact ND1-OG1 3.3Å
237K97.5Very high97.8Very high89 Ų8939.4 Ų39.439%0.38720%0.198SC..SBendtrans-73.9-29-174.877.8-175.1-1761640114.6H259 S261K237-H259 WeakPolarHBondContact CB-O 3.48Å; K237-H259 VanDerWaalsContact CD-O 3.3Å; K237-H259 WeakPolarHBondContact CD-O 3.48Å; K237-H259 WeakPolarHBondContact CG-O 3.42Å; K237-S261 VanDerWaalsContact CA-O 3.31Å; K237-S261 WeakPolarHBondContact CA-O 3.22Å
238T97.8Very high97.8Very high27 Ų2747.2 Ų47.217%0.16623%0.227CC..SBendtrans-77.9125.6-178.7-500000110.8H236 R240 V251 Q258H236-T238 PolarHBondContact CE1-OG1 3.44Å; H236-T238 WeakPolarHBondContact ND1-CB 3.29Å; H236-T238 PolarHBondContact ND1-N 3Å; H236-T238 VanDerWaalsContact ND1-N 3.18Å; H236-T238 PolarHBondContact ND1-OG1 3.3Å; T238-R240 VanDerWaalsContact CB-NH1 3.29Å; T238-R240 VanDerWaalsContact CG2-NH1 3.32Å; T238-R240 PolarHBondContact O-NH1 3.41Å; T238-V251 HydrophobicContact CG2-CB 4.08Å; T238-V251 HydrophobicContact CG2-CG1 3.97Å; T238-Q258 HydrophobicContact CG2-CG 4.16Å
239L98.2Very high97.8Very high8 Ų845.3 Ų45.34%0.04222%0.221CC..  trans-67.3156.7170.8-64.2167.9000111.7V251 V263 V266 F275 T277 W287L239-V251 WeakPolarHBondContact O-CG1 3.5Å; L239-V263 HydrophobicContact CD2-CB 4.28Å; L239-V263 HydrophobicContact CD2-CG1 3.79Å; L239-V263 HydrophobicContact CD2-CG2 3.78Å; L239-V263 HydrophobicContact CG-CG2 4.46Å; L239-V266 HydrophobicContact CD2-CG1 3.75Å; L239-F275 HydrophobicContact CD1-CE2 4.04Å; L239-T277 HydrophobicContact CD1-CG2 3.69Å; L239-T277 HydrophobicContact CD2-CG2 3.84Å; L239-T277 HydrophobicContact CG-CG2 4.44Å; L239-W287 HydrophobicContact CD1-CD2 4.14Å; L239-W287 HydrophobicContact CD1-CH2 3.82Å; L239-W287 HydrophobicContact CD1-CZ2 3.36Å; L239-W287 HydrophobicContact CD1-CZ3 4.37Å
240R97.6Very high97.7Very high31 Ų3147.1 Ų47.112%0.11723%0.227CC..EExtended strand (participates in β ladder)trans-125.7138.3173.6-52.8-82.1178.4-76.3-3.5109.3E214 V232 T238 Y242 C249E214-R240 IonicContact OE1-NE 3.39Å; E214-R240 IonicContact OE2-CZ 2.96Å; E214-R240 IonicContact OE2-NE 3.53Å; E214-R240 PolarHBondContact OE2-NE 3.45Å; V232-R240 HydrophobicContact CB-CB 4.17Å; V232-R240 PolarHBondContact N-O 2.81Å; V232-R240 PolarHBondContact O-N 3.2Å; T238-R240 VanDerWaalsContact CB-NH1 3.29Å; T238-R240 VanDerWaalsContact CG2-NH1 3.32Å; T238-R240 PolarHBondContact O-NH1 3.41Å; R240-Y242 HydrophobicContact CB-CD2 4.17Å; R240-Y242 HydrophobicContact CB-CE2 3.41Å; R240-Y242 VanDerWaalsContact CB-CE2 3.41Å; R240-Y242 HydrophobicContact CG-CE2 4.1Å; R240-C249 WeakPolarHBondContact CD-SG 3.48Å
241L97.8Very high97.5Very high21 Ų2150.8 Ų50.811%0.1125%0.249CC..EExtended strand (participates in β ladder)trans-116.2117.4166.9-177.268.7000108F229 L230 L231 C249 Y250 W268F229-L241 HydrophobicContact CB-CD1 3.89Å; F229-L241 HydrophobicContact CB-CG 4.49Å; F229-L241 HydrophobicContact CD1-CD2 4.39Å; F229-L241 HydrophobicContact CD1-CG 4.3Å; L230-L241 CarbonylContact O-C 3.58Å; L230-L241 WeakPolarHBondContact O-CA 3.5Å; L231-L241 HydrophobicContact CB-CD1 4.49Å; L241-C249 CarbonylContact O-C 3.53Å; L241-Y250 PolarHBondContact N-O 2.93Å; L241-Y250 PolarHBondContact O-N 3.08Å; L241-W268 HydrophobicContact CD1-CZ2 3.8Å
242Y98.2Very high97.2Very high5 Ų551.2 Ų51.22%0.0225%0.252CS..EExtended strand (participates in β ladder)trans-100.4137.1175.3-64.4-89.8000110.9I195 I212 E214 F229 L230 V232 R240 R248 C249I195-Y242 HydrophobicContact CD1-CD2 4.03Å; I195-Y242 HydrophobicContact CD1-CE2 3.62Å; I212-Y242 HydrophobicContact CD1-CD1 4.38Å; I212-Y242 HydrophobicContact CD1-CG 4.47Å; I212-Y242 HydrophobicContact CG2-CD1 3.84Å; I212-Y242 HydrophobicContact CG2-CE1 3.54Å; E214-Y242 VanDerWaalsContact CG-OH 3.3Å; E214-Y242 WeakPolarHBondContact CG-OH 3.36Å; E214-Y242 PolarHBondContact OE1-OH 3.31Å; F229-Y242 CarbonylContact C-O 3.56Å; F229-Y242 WeakPolarHBondContact CA-O 3.37Å; L230-Y242 PolarHBondContact N-O 3.11Å; L230-Y242 PolarHBondContact O-N 3.47Å; V232-Y242 HydrophobicContact CB-CD2 4.47Å; V232-Y242 HydrophobicContact CB-CE2 4.14Å; V232-Y242 HydrophobicContact CG2-CD2 3.79Å; V232-Y242 HydrophobicContact CG2-CE2 3.85Å; R240-Y242 HydrophobicContact CB-CD2 4.17Å; R240-Y242 HydrophobicContact CB-CE2 3.41Å; R240-Y242 VanDerWaalsContact CB-CE2 3.41Å; R240-Y242 HydrophobicContact CG-CE2 4.1Å; Y242-R248 VanDerWaalsContact CA-O 3.28Å; Y242-R248 WeakPolarHBondContact CA-O 3.24Å; Y242-C249 HydrophobicContact CD1-CB 3.89Å; Y242-C249 HydrophobicContact CE1-CB 3.48Å; Y242-C249 VanDerWaalsContact CE1-CB 3.48Å
243D97.7Very high96.8Very high32 Ų3255.9 Ų55.917%0.17129%0.29CS..EExtended strand (participates in β ladder)trans-75.5120.1157.7176.6-60.1000108.3F229 Q245 T246 C247 R248 Y250F229-D243 HydrophobicContact CD1-CB 4.29Å; F229-D243 HydrophobicContact CE1-CB 4.09Å; D243-Q245 VanDerWaalsContact C-N 3.25Å; D243-Q245 PolarHBondContact O-N 3.04Å; D243-Q245 WeakPolarHBondContact OD1-CA 3.32Å; D243-Q245 PolarHBondContact OD1-N 2.65Å; D243-T246 VanDerWaalsContact CB-OG1 3.32Å; D243-T246 WeakPolarHBondContact CB-OG1 3.28Å; D243-T246 PolarHBondContact OD1-N 3.25Å; D243-T246 PolarHBondContact OD1-OG1 3.35Å; D243-C247 WeakPolarHBondContact O-CA 3.18Å; D243-C247 PolarHBondContact O-N 2.96Å; D243-R248 PolarHBondContact N-O 2.93Å; D243-Y250 HydrophobicContact CB-CE2 4.07Å
244V96.8Very high96.7Very high19 Ų1957.6 Ų57.612%0.11530%0.301CS..THydrogen-bonded Turntrans-66.9-28.9-172.8169.60000112L197 R210 F223 N228 L230L197-V244 HydrophobicContact CD2-CG1 3.65Å; R210-V244 PolarHBondContact NH1-O 2.97Å; F223-V244 HydrophobicContact CD1-CG2 4.42Å; F223-V244 HydrophobicContact CE1-CG2 3.95Å; N228-V244 WeakPolarHBondContact O-CB 3.3Å; N228-V244 WeakPolarHBondContact O-CG2 3.28Å; N228-V244 PolarHBondContact O-N 2.97Å; L230-V244 HydrophobicContact CB-CG2 4.14Å
245Q95.8Very high96.6Very high130 Ų13061.6 Ų61.661%0.60733%0.327SS*.THydrogen-bonded Turntrans-83.5-43.6-176.6179.8600.400112.2D243D243-Q245 VanDerWaalsContact C-N 3.25Å; D243-Q245 PolarHBondContact O-N 3.04Å; D243-Q245 WeakPolarHBondContact OD1-CA 3.32Å; D243-Q245 PolarHBondContact OD1-N 2.65Å
246T97.1Very high96.5Very high72 Ų7264.3 Ų64.344%0.44234%0.339SS..THydrogen-bonded Turntrans-95.4-10.5-175.964.10000113.3D243 R248D243-T246 VanDerWaalsContact CB-OG1 3.32Å; D243-T246 WeakPolarHBondContact CB-OG1 3.28Å; D243-T246 PolarHBondContact OD1-N 3.25Å; D243-T246 PolarHBondContact OD1-OG1 3.35Å; T246-R248 PolarHBondContact O-N 2.94Å; T246-R248 VanDerWaalsContact O-N 3.11Å; T246-R248 PolarHBondContact OG1-N 2.98Å
247C96.1Very high96.4Very high45 Ų4561.1 Ų61.130%0.30433%0.326SS..  trans56.317.9-172.1-600000113.8I212 D243I212-C247 HydrophobicContact CD1-CB 4.24Å; I212-C247 HydrophobicContact CG1-CB 4.07Å; D243-C247 WeakPolarHBondContact O-CA 3.18Å; D243-C247 PolarHBondContact O-N 2.96Å
248R97.3Very high96.5Very high164 Ų16457.2 Ų57.262%0.61931%0.309SS*.  trans-75.2138.5177.7-71.8-179.2177.2-178.90.7110.3Y242 D243 T246 Y250Y242-R248 VanDerWaalsContact CA-O 3.28Å; Y242-R248 WeakPolarHBondContact CA-O 3.24Å; D243-R248 PolarHBondContact N-O 2.93Å; T246-R248 PolarHBondContact O-N 2.94Å; T246-R248 VanDerWaalsContact O-N 3.11Å; T246-R248 PolarHBondContact OG1-N 2.98Å; R248-Y250 HydrophobicContact CB-CE2 4.19Å
249C97.2Very high96.5Very high57 Ų5756 Ų5639%0.38530%0.301SS..EExtended strand (participates in β ladder)trans-98.7135.5178-171.90000111.3R240 L241 Y242R240-C249 WeakPolarHBondContact CD-SG 3.48Å; L241-C249 CarbonylContact O-C 3.53Å; Y242-C249 HydrophobicContact CD1-CB 3.89Å; Y242-C249 HydrophobicContact CE1-CB 3.48Å; Y242-C249 VanDerWaalsContact CE1-CB 3.48Å
250Y95.8Very high96.5Very high107 Ų10762.4 Ų62.442%0.4234%0.335SS..EExtended strand (participates in β ladder)trans-120.4147.9170.8-53.2-85000109.8L241 D243 R248L241-Y250 PolarHBondContact N-O 2.93Å; L241-Y250 PolarHBondContact O-N 3.08Å; D243-Y250 HydrophobicContact CB-CE2 4.07Å; R248-Y250 HydrophobicContact CB-CE2 4.19Å
251V95Very high96.5Very high78 Ų7863.4 Ų63.447%0.47335%0.346SS..  trans-134.2158.1174.1-59.30000108.2T238 L239 A253T238-V251 HydrophobicContact CG2-CB 4.08Å; T238-V251 HydrophobicContact CG2-CG1 3.97Å; L239-V251 WeakPolarHBondContact O-CG1 3.5Å; V251-A253 PolarHBondContact O-N 2.86Å
252S92.3Very high96.5Very high13 Ų1363 Ų639%0.09135%0.346CS..  trans-58.2139.5175.4-178.70000110.5V254 Q258 C292S252-V254 PolarHBondContact O-N 2.9Å; S252-V254 PolarHBondContact OG-N 3.26Å; S252-Q258 VanDerWaalsContact CB-NE2 3.27Å; S252-C292 VanDerWaalsContact CB-O 3.31Å; S252-C292 WeakPolarHBondContact CB-O 3.44Å; S252-C292 PolarHBondContact OG-O 2.97Å
253A91.4Very high96.6Very high97 Ų9762.7 Ų62.780%0.80235%0.345SS*.SBendtrans-70.3-10.817600000113.4V251 P255V251-A253 PolarHBondContact O-N 2.86Å; A253-P255 WeakPolarHBondContact O-CD 3.49Å
254V96.3Very high96.6Very high36 Ų3661.5 Ų61.522%0.21834%0.338CS..  trans-112.6100.1179.5-1790000108.9S252 E256 D257S252-V254 PolarHBondContact O-N 2.9Å; S252-V254 PolarHBondContact OG-N 3.26Å; V254-E256 HydrophobicContact CG1-CB 4.26Å; V254-E256 VanDerWaalsContact CG1-OE2 3.27Å; V254-E256 WeakPolarHBondContact CG1-OE2 3.46Å; V254-E256 PolarHBondContact O-N 2.99Å; V254-D257 HydrophobicContact CB-CB 4.5Å; V254-D257 WeakPolarHBondContact CG1-OD1 3.38Å; V254-D257 WeakPolarHBondContact O-CB 3.26Å; V254-D257 PolarHBondContact O-N 2.92Å; V254-D257 VanDerWaalsContact O-N 3.16Å
255P95.6Very high96.7Very high85 Ų8560.9 Ų60.955%0.55233%0.334SS*.G310 helixtrans-58-28.9-178.2-2736.4000114.3A253 D257 Q258A253-P255 WeakPolarHBondContact O-CD 3.49Å; P255-D257 VanDerWaalsContact C-N 3.27Å; P255-D257 PolarHBondContact O-N 2.85Å; P255-Q258 WeakPolarHBondContact O-CB 3.41Å; P255-Q258 WeakPolarHBondContact O-CG 3.26Å; P255-Q258 PolarHBondContact O-N 3.01Å
256E96.7Very high96.8Very high148 Ų14854.7 Ų54.769%0.69231%0.305SS*.G310 helixtrans-69.7-23.7-179.2-60.969.6-149.200112.6V254 Q258V254-E256 HydrophobicContact CG1-CB 4.26Å; V254-E256 VanDerWaalsContact CG1-OE2 3.27Å; V254-E256 WeakPolarHBondContact CG1-OE2 3.46Å; V254-E256 PolarHBondContact O-N 2.99Å; E256-Q258 PolarHBondContact O-N 2.85Å
257D96.9Very high96.9Very high20 Ų2053.4 Ų53.411%0.10729%0.292CS..G310 helixtrans-66.6-28.8176.2-742.2000111.4V254 P255 K285 W287 R293 C294V254-D257 HydrophobicContact CB-CB 4.5Å; V254-D257 WeakPolarHBondContact CG1-OD1 3.38Å; V254-D257 WeakPolarHBondContact O-CB 3.26Å; V254-D257 PolarHBondContact O-N 2.92Å; V254-D257 VanDerWaalsContact O-N 3.16Å; P255-D257 VanDerWaalsContact C-N 3.27Å; P255-D257 PolarHBondContact O-N 2.85Å; D257-K285 WeakPolarHBondContact O-CD 3.41Å; D257-K285 WeakPolarHBondContact O-CE 3.36Å; D257-K285 PolarHBondContact O-NZ 3.03Å; D257-W287 HydrophobicContact CB-CH2 4.01Å; D257-W287 HydrophobicContact CB-CZ3 3.74Å; D257-W287 WeakPolarHBondContact O-CH2 3.48Å; D257-R293 IonicContact OD1-NE 2.73Å; D257-R293 IonicContact OD1-NH2 3.33Å; D257-R293 PolarHBondContact OD1-NH2 2.87Å; D257-R293 WeakPolarHBondContact OD2-CA 3.4Å; D257-R293 IonicContact OD2-CZ 3.68Å; D257-R293 IonicContact OD2-NE 3.19Å; D257-R293 PolarHBondContact OD2-NE 2.88Å; D257-R293 IonicContact OD2-NH2 3.47Å; D257-R293 PolarHBondContact OD2-NH2 2.98Å; D257-C294 HydrophobicContact CB-CB 3.65Å; D257-C294 PolarHBondContact OD2-N 2.97Å
258Q98.1Very high97Very high6 Ų651.9 Ų51.93%0.02828%0.28CS..SBendtrans-62.3159.6-174.7-60.1-61.3-3500112.6T238 S252 P255 E256T238-Q258 HydrophobicContact CG2-CG 4.16Å; S252-Q258 VanDerWaalsContact CB-NE2 3.27Å; P255-Q258 WeakPolarHBondContact O-CB 3.41Å; P255-Q258 WeakPolarHBondContact O-CG 3.26Å; P255-Q258 PolarHBondContact O-N 3.01Å; E256-Q258 PolarHBondContact O-N 2.85Å
259H98.3Very high97Very high1 Ų144.2 Ų44.21%0.00525%0.252CS..  trans-59.1164.4169.6-80.1-75.7000111.2K237 S261 V263 T277 D281 S283K237-H259 WeakPolarHBondContact CB-O 3.48Å; K237-H259 VanDerWaalsContact CD-O 3.3Å; K237-H259 WeakPolarHBondContact CD-O 3.48Å; K237-H259 WeakPolarHBondContact CG-O 3.42Å; H259-S261 WeakPolarHBondContact CB-O 3.34Å; H259-V263 HydrophobicContact CB-CG2 4.44Å; H259-T277 WeakPolarHBondContact NE2-CB 3.39Å; H259-T277 PolarHBondContact NE2-OG1 2.71Å; H259-D281 WeakPolarHBondContact CA-OD2 3.49Å; H259-D281 VanDerWaalsContact CB-OD2 3.32Å; H259-D281 WeakPolarHBondContact CB-OD2 3.44Å; H259-D281 IonicContact CG-OD2 3.67Å; H259-D281 IonicContact ND1-OD1 3.88Å; H259-D281 PolarHBondContact ND1-OD1 3.47Å; H259-D281 IonicContact ND1-OD2 3.91Å; H259-D281 PolarHBondContact ND1-OD2 2.87Å; H259-S283 PolarHBondContact ND1-OG 3.18Å
260L98.2Very high96.8Very high144 Ų14445 Ų4575%0.75426%0.256SS*.SBendtrans-94.7-13175-58.6179.7000112.3D281L260-D281 HydrophobicContact CB-CB 3.97Å; L260-D281 PolarHBondContact N-OD2 3.15Å
261S98.3Very high96.6Very high51 Ų5144.3 Ų44.336%0.35726%0.26SS..SBendtrans-146.1-175.5179.9-168.40000111.1K237 H259K237-S261 VanDerWaalsContact CA-O 3.31Å; K237-S261 WeakPolarHBondContact CA-O 3.22Å; H259-S261 WeakPolarHBondContact CB-O 3.34Å
262A98.5Very high96.7Very high12 Ų1241 Ų4110%0.09924%0.241CC..  trans-51.4143.1-178.900000113.1Q235 M280Q235-A262 WeakPolarHBondContact O-CB 3.42Å; A262-M280 HydrophobicContact CB-CB 4.33Å; A262-M280 HydrophobicContact CB-CG 3.92Å; A262-M280 WeakPolarHBondContact O-CB 3.15Å; A262-M280 WeakPolarHBondContact O-CG 3.29Å; A262-M280 PolarHBondContact O-N 3Å
263V98.7Very high96.8Very high0 Ų044.2 Ų44.20%026%0.26CS..EExtended strand (participates in β ladder)trans-88.5120.5179.2-176.80000109.5R219 T220 T234 L239 H259 V266R219-V263 WeakPolarHBondContact CB-O 3.39Å; R219-V263 VanDerWaalsContact CD-O 3.3Å; R219-V263 WeakPolarHBondContact CD-O 3.31Å; R219-V263 PolarHBondContact NE-O 3.39Å; T220-V263 HydrophobicContact CG2-CG1 4.32Å; T234-V263 PolarHBondContact O-N 3.29Å; L239-V263 HydrophobicContact CD2-CB 4.28Å; L239-V263 HydrophobicContact CD2-CG1 3.79Å; L239-V263 HydrophobicContact CD2-CG2 3.78Å; L239-V263 HydrophobicContact CG-CG2 4.46Å; H259-V263 HydrophobicContact CB-CG2 4.44Å; V263-V266 HydrophobicContact CG1-CG1 3.7Å
264N98.5Very high97.1Very high6 Ų640.4 Ų40.43%0.03223%0.229CC..EExtended strand (participates in β ladder)trans-82.2-41.1-178.2-79.6-32.8000113.3R219 A278 M280 V307 R354R219-N264 PolarHBondContact NE-OD1 3.34Å; R219-N264 PolarHBondContact NH2-OD1 2.69Å; N264-A278 HydrophobicContact CB-CB 4.43Å; N264-A278 PolarHBondContact N-O 3.35Å; N264-M280 WeakPolarHBondContact ND2-CG 3.31Å; N264-M280 PolarHBondContact ND2-SD 2.59Å; N264-M280 WeakPolarHBondContact OD1-CG 3.32Å; N264-M280 PolarHBondContact OD1-SD 3.32Å; N264-M280 VanDerWaalsContact OD1-SD 3.4Å; N264-V307 WeakPolarHBondContact CB-O 3.26Å; N264-V307 PolarHBondContact ND2-O 3.32Å; N264-R354 WeakPolarHBondContact OD1-CD 3.43Å
265M98.5Very high97.2Very high6 Ų639 Ų393%0.0322%0.22CC..EExtended strand (participates in β ladder)trans-150.5146.9-179.6-158.8157.1105.400111.6R267 T277 A278 V310 M356M265-R267 HydrophobicContact CE-CG 3.78Å; M265-T277 CarbonylContact O-C 3.5Å; M265-T277 VanDerWaalsContact O-CA 3.29Å; M265-T277 WeakPolarHBondContact O-CA 3.28Å; M265-A278 HydrophobicContact CB-CB 4.29Å; M265-A278 PolarHBondContact N-O 2.83Å; M265-A278 PolarHBondContact O-N 3.47Å; M265-V310 VanDerWaalsContact CE-N 3.28Å; M265-V310 WeakPolarHBondContact CE-O 3.37Å; M265-M356 HydrophobicContact CE-SD 4.39Å; M265-M356 HydrophobicContact SD-CE 3.59Å; M265-M356 VanDerWaalsContact SD-CE 3.59Å; M265-M356 HydrophobicContact SD-CG 4.39Å; M265-M356 HydrophobicContact SD-SD 4.16Å
266V98.8Very high97.3Very high0 Ų034.9 Ų34.90%019%0.194CC..EExtended strand (participates in β ladder)trans-129.1137.8171.6-58.90000109.5T220 H222 L231 L239 V263 V276 T277T220-V266 HydrophobicContact CG2-CB 4.26Å; T220-V266 HydrophobicContact CG2-CG1 3.81Å; T220-V266 HydrophobicContact CG2-CG2 3.89Å; T220-V266 PolarHBondContact OG1-N 3.16Å; H222-V266 HydrophobicContact CB-CG2 4.25Å; L231-V266 HydrophobicContact CB-CG2 4.4Å; L231-V266 HydrophobicContact CD2-CB 3.68Å; L231-V266 HydrophobicContact CD2-CG1 4.31Å; L231-V266 HydrophobicContact CD2-CG2 4.16Å; L231-V266 HydrophobicContact CG-CB 3.86Å; L231-V266 HydrophobicContact CG-CG1 4.21Å; L231-V266 HydrophobicContact CG-CG2 3.94Å; L239-V266 HydrophobicContact CD2-CG1 3.75Å; V263-V266 HydrophobicContact CG1-CG1 3.7Å; V266-V276 WeakPolarHBondContact CA-O 3.41Å; V266-T277 HydrophobicContact CB-CG2 4.27Å; V266-T277 HydrophobicContact CG1-CG2 3.79Å
267R98.5Very high97.4Very high46 Ų4627.9 Ų27.917%0.17416%0.161CC..EExtended strand (participates in β ladder)trans-143.4132.6175.5-70.8-62.5179.6-100.88.4110.8H222 M265 F275 V276 V310H222-R267 VanDerWaalsContact CD2-CD 3.44Å; H222-R267 WeakPolarHBondContact CD2-CD 3.49Å; M265-R267 HydrophobicContact CE-CG 3.78Å; R267-F275 CarbonylContact O-C 3.53Å; R267-F275 VanDerWaalsContact O-CA 3.27Å; R267-F275 WeakPolarHBondContact O-CA 3.49Å; R267-F275 WeakPolarHBondContact O-CB 3.35Å; R267-V276 HydrophobicContact CB-CG1 3.99Å; R267-V276 PolarHBondContact N-O 3.47Å; R267-V276 PolarHBondContact O-N 2.85Å; R267-V310 WeakPolarHBondContact CG-O 3.35Å
268W98.4Very high97.5Very high12 Ų1226.9 Ų26.95%0.04516%0.156CC..EExtended strand (participates in β ladder)trans-75.4149.6167.3-77.897.9000110.8H222 H224 L231 L241 G272 A274 F275H222-W268 AromaticContact ND1-CD1 3.76Å; H224-W268 HydrophobicContact CB-CD2 4.35Å; H224-W268 HydrophobicContact CB-CZ2 4.37Å; H224-W268 AromaticContact CD2-CD2 3.65Å; H224-W268 AromaticContact CD2-CE2 3.74Å; H224-W268 AromaticContact CD2-CE3 3.51Å; H224-W268 AromaticContact CD2-CH2 3.63Å; H224-W268 AromaticContact CD2-CZ2 3.75Å; H224-W268 AromaticContact CD2-CZ3 3.5Å; H224-W268 VanDerWaalsContact CD2-CZ3 3.5Å; H224-W268 WeakPolarHBondContact CD2-CZ3 2.92Å; L231-W268 HydrophobicContact CB-CZ2 4.43Å; L231-W268 VanDerWaalsContact CB-NE1 3.31Å; L241-W268 HydrophobicContact CD1-CZ2 3.8Å; W268-G272 WeakPolarHBondContact CZ3-O 3.44Å; W268-A274 VanDerWaalsContact CE3-O 3.28Å; W268-F275 HydrophobicContact CD2-CB 3.97Å; W268-F275 HydrophobicContact CE3-CB 3.89Å; W268-F275 HydrophobicContact CE3-CD1 4.11Å; W268-F275 HydrophobicContact CE3-CG 4.46Å; W268-F275 HydrophobicContact CG-CB 4.4Å; W268-F275 AromaticContact CH2-CD1 3.57Å; W268-F275 HydrophobicContact CH2-CD1 3.57Å; W268-F275 HydrophobicContact CH2-CE1 4.06Å; W268-F275 HydrophobicContact CH2-CG 4.46Å; W268-F275 HydrophobicContact CZ2-CD1 4.04Å; W268-F275 HydrophobicContact CZ3-CB 4.28Å; W268-F275 AromaticContact CZ3-CD1 3.61Å; W268-F275 HydrophobicContact CZ3-CD1 3.61Å; W268-F275 HydrophobicContact CZ3-CE1 4.46Å; W268-F275 HydrophobicContact CZ3-CG 4.39Å
269S96.7Very high97.5Very high3 Ų326.6 Ų26.62%0.02115%0.154CC..  trans-66.1152.1163.564.40000109.9P225 N271 G272 T273 A274P225-S269 WeakPolarHBondContact CG-O 3.27Å; S269-N271 WeakPolarHBondContact CB-OD1 3.46Å; S269-N271 PolarHBondContact O-N 2.99Å; S269-N271 PolarHBondContact OG-OD1 3.35Å; S269-G272 PolarHBondContact O-N 3.11Å; S269-G272 PolarHBondContact OG-N 3.24Å; S269-T273 PolarHBondContact OG-N 3.48Å; S269-A274 WeakPolarHBondContact CB-O 3.33Å; S269-A274 PolarHBondContact N-O 3.12Å; S269-A274 PolarHBondContact OG-N 3Å; S269-A274 VanDerWaalsContact OG-N 3.11Å; S269-A274 PolarHBondContact OG-O 2.58Å
270P92.9Very high97.5Very high74 Ų7429.9 Ų29.948%0.48117%0.17SC..THydrogen-bonded Turntrans-57.2-32.4-178.7-27.836000114.5P225P225-P270 WeakPolarHBondContact CG-O 3.46Å
271N93Very high97.5Very high93 Ų9325 Ų2550%0.49715%0.145SC..THydrogen-bonded Turntrans-86.3-4.5176.664.8-0000113.7S269 T273S269-N271 WeakPolarHBondContact CB-OD1 3.46Å; S269-N271 PolarHBondContact O-N 2.99Å; S269-N271 PolarHBondContact OG-OD1 3.35Å; N271-T273 HydrophobicContact CB-CG2 4.37Å; N271-T273 PolarHBondContact ND2-OG1 3.3Å; N271-T273 PolarHBondContact O-N 2.84Å; N271-T273 PolarHBondContact OD1-N 3.4Å; N271-T273 PolarHBondContact OD1-OG1 3Å
272G95.8Very high97.5Very high8 Ų822.6 Ų22.68%0.08213%0.128CC..SBendtrans7011.7177.500000115.5H224 W268 S269H224-G272 PolarHBondContact NE2-O 3.46Å; W268-G272 WeakPolarHBondContact CZ3-O 3.44Å; S269-G272 PolarHBondContact O-N 3.11Å; S269-G272 PolarHBondContact OG-N 3.24Å
273T95.4Very high97.5Very high80 Ų8022.4 Ų22.449%0.49113%0.126SC..SBendtrans-85.3-18.5-179.5650000113.1S269 N271 G289S269-T273 PolarHBondContact OG-N 3.48Å; N271-T273 HydrophobicContact CB-CG2 4.37Å; N271-T273 PolarHBondContact ND2-OG1 3.3Å; N271-T273 PolarHBondContact O-N 2.84Å; N271-T273 PolarHBondContact OD1-N 3.4Å; N271-T273 PolarHBondContact OD1-OG1 3Å; T273-G289 WeakPolarHBondContact O-CA 3.32Å; T273-G289 PolarHBondContact O-N 2.8Å
274A96.8Very high97.5Very high18 Ų1822.4 Ų22.415%0.14913%0.126CC..EExtended strand (participates in β ladder)trans-143.4164.7178.800000110.6W268 S269 W287 F312W268-A274 VanDerWaalsContact CE3-O 3.28Å; S269-A274 WeakPolarHBondContact CB-O 3.33Å; S269-A274 PolarHBondContact N-O 3.12Å; S269-A274 PolarHBondContact OG-N 3Å; S269-A274 VanDerWaalsContact OG-N 3.11Å; S269-A274 PolarHBondContact OG-O 2.58Å; A274-W287 CarbonylContact C-O 3.47Å; A274-W287 WeakPolarHBondContact CA-O 3.32Å; A274-W287 WeakPolarHBondContact CB-O 3.34Å; A274-F312 HydrophobicContact CB-CZ 4.27Å
275F98.4Very high97.5Very high5 Ų523 Ų232%0.02213%0.128CC..EExtended strand (participates in β ladder)trans-139.6157.8167.758.8-88000111L231 L239 R267 W268 T277 W287L231-F275 HydrophobicContact CD1-CD2 4.26Å; L231-F275 HydrophobicContact CD1-CE2 4.06Å; L231-F275 HydrophobicContact CD1-CZ 4.48Å; L231-F275 HydrophobicContact CD2-CB 3.77Å; L231-F275 HydrophobicContact CD2-CD1 4.5Å; L231-F275 HydrophobicContact CD2-CD2 3.39Å; L231-F275 HydrophobicContact CD2-CE2 4.05Å; L231-F275 HydrophobicContact CD2-CG 3.65Å; L231-F275 HydrophobicContact CG-CD2 4.49Å; L239-F275 HydrophobicContact CD1-CE2 4.04Å; R267-F275 CarbonylContact O-C 3.53Å; R267-F275 VanDerWaalsContact O-CA 3.27Å; R267-F275 WeakPolarHBondContact O-CA 3.49Å; R267-F275 WeakPolarHBondContact O-CB 3.35Å; W268-F275 HydrophobicContact CD2-CB 3.97Å; W268-F275 HydrophobicContact CE3-CB 3.89Å; W268-F275 HydrophobicContact CE3-CD1 4.11Å; W268-F275 HydrophobicContact CE3-CG 4.46Å; W268-F275 HydrophobicContact CG-CB 4.4Å; W268-F275 AromaticContact CH2-CD1 3.57Å; W268-F275 HydrophobicContact CH2-CD1 3.57Å; W268-F275 HydrophobicContact CH2-CE1 4.06Å; W268-F275 HydrophobicContact CH2-CG 4.46Å; W268-F275 HydrophobicContact CZ2-CD1 4.04Å; W268-F275 HydrophobicContact CZ3-CB 4.28Å; W268-F275 AromaticContact CZ3-CD1 3.61Å; W268-F275 HydrophobicContact CZ3-CD1 3.61Å; W268-F275 HydrophobicContact CZ3-CE1 4.46Å; W268-F275 HydrophobicContact CZ3-CG 4.39Å; F275-T277 HydrophobicContact CD2-CG2 3.97Å; F275-T277 HydrophobicContact CE2-CG2 4.28Å; F275-W287 HydrophobicContact CD1-CB 3.84Å; F275-W287 HydrophobicContact CD2-CB 3.54Å; F275-W287 AromaticContact CD2-CD1 3.51Å; F275-W287 HydrophobicContact CD2-CD2 4.46Å; F275-W287 AromaticContact CD2-CG 3.58Å; F275-W287 HydrophobicContact CD2-CG 3.58Å; F275-W287 HydrophobicContact CE1-CB 3.53Å; F275-W287 HydrophobicContact CE1-CG 4.34Å; F275-W287 HydrophobicContact CE2-CB 3.22Å; F275-W287 AromaticContact CE2-CD1 3.42Å; F275-W287 VanDerWaalsContact CE2-CD1 3.42Å; F275-W287 AromaticContact CE2-CD2 3.61Å; F275-W287 HydrophobicContact CE2-CD2 3.61Å; F275-W287 HydrophobicContact CE2-CE3 4.25Å; F275-W287 AromaticContact CE2-CG 3.11Å; F275-W287 HydrophobicContact CE2-CG 3.11Å; F275-W287 HydrophobicContact CG-CB 3.85Å; F275-W287 HydrophobicContact CG-CG 4.37Å; F275-W287 HydrophobicContact CZ-CB 3.21Å; F275-W287 AromaticContact CZ-CD2 3.96Å; F275-W287 HydrophobicContact CZ-CD2 3.96Å; F275-W287 HydrophobicContact CZ-CE3 4.2Å; F275-W287 AromaticContact CZ-CG 3.56Å; F275-W287 HydrophobicContact CZ-CG 3.56Å; F275-W287 PolarHBondContact N-O 3.27Å; F275-W287 PolarHBondContact O-N 3.38Å
276V98.6Very high97.4Very high0 Ų023.3 Ų23.30%013%0.13CC..EExtended strand (participates in β ladder)trans-123.2142.4-179.3680000109.9V266 R267 F284 K285 V310 F312 I319V266-V276 WeakPolarHBondContact CA-O 3.41Å; R267-V276 HydrophobicContact CB-CG1 3.99Å; R267-V276 PolarHBondContact N-O 3.47Å; R267-V276 PolarHBondContact O-N 2.85Å; V276-F284 HydrophobicContact CG2-CD2 3.87Å; V276-K285 CarbonylContact C-O 3.56Å; V276-K285 VanDerWaalsContact CA-O 3.28Å; V276-K285 WeakPolarHBondContact CA-O 3.33Å; V276-K285 WeakPolarHBondContact CG2-O 3.46Å; V276-V310 HydrophobicContact CB-CG2 4.39Å; V276-V310 HydrophobicContact CG1-CB 3.92Å; V276-V310 HydrophobicContact CG1-CG2 3.81Å; V276-V310 HydrophobicContact CG2-CB 3.87Å; V276-V310 HydrophobicContact CG2-CG1 4.17Å; V276-V310 HydrophobicContact CG2-CG2 3.96Å; V276-F312 HydrophobicContact CB-CD2 4.45Å; V276-F312 HydrophobicContact CB-CE2 3.69Å; V276-F312 HydrophobicContact CB-CZ 3.96Å; V276-F312 HydrophobicContact CG1-CD2 3.79Å; V276-F312 HydrophobicContact CG1-CE2 3.45Å; V276-F312 VanDerWaalsContact CG1-CE2 3.45Å; V276-F312 HydrophobicContact CG1-CZ 4.19Å; V276-I319 HydrophobicContact CB-CD1 4.21Å; V276-I319 HydrophobicContact CG1-CD1 4.22Å; V276-I319 HydrophobicContact CG2-CD1 4.17Å; V276-I319 HydrophobicContact CG2-CG1 4.35Å; V276-I319 HydrophobicContact CG2-CG2 4.35Å
277T98.8Very high97.4Very high0 Ų023.4 Ų23.40%013%0.13CC..EExtended strand (participates in β ladder)trans-134.5138.4-178.5640000111.7L239 H259 M265 V266 F275 F284 K285 W287L239-T277 HydrophobicContact CD1-CG2 3.69Å; L239-T277 HydrophobicContact CD2-CG2 3.84Å; L239-T277 HydrophobicContact CG-CG2 4.44Å; H259-T277 WeakPolarHBondContact NE2-CB 3.39Å; H259-T277 PolarHBondContact NE2-OG1 2.71Å; M265-T277 CarbonylContact O-C 3.5Å; M265-T277 VanDerWaalsContact O-CA 3.29Å; M265-T277 WeakPolarHBondContact O-CA 3.28Å; V266-T277 HydrophobicContact CB-CG2 4.27Å; V266-T277 HydrophobicContact CG1-CG2 3.79Å; F275-T277 HydrophobicContact CD2-CG2 3.97Å; F275-T277 HydrophobicContact CE2-CG2 4.28Å; T277-F284 CarbonylContact O-C 3.35Å; T277-F284 WeakPolarHBondContact O-CA 3.36Å; T277-F284 WeakPolarHBondContact O-CB 3.41Å; T277-K285 PolarHBondContact N-O 2.94Å; T277-K285 PolarHBondContact O-N 2.94Å; T277-W287 PolarHBondContact OG1-NE1 3.25Å
278A98.6Very high97.2Very high0 Ų023.8 Ų23.80%014%0.136CC..EExtended strand (participates in β ladder)trans-106.2132.4176.400000110.5N264 M265 V307 V310N264-A278 HydrophobicContact CB-CB 4.43Å; N264-A278 PolarHBondContact N-O 3.35Å; M265-A278 HydrophobicContact CB-CB 4.29Å; M265-A278 PolarHBondContact N-O 2.83Å; M265-A278 PolarHBondContact O-N 3.47Å; A278-V307 HydrophobicContact CB-CB 3.91Å; A278-V307 HydrophobicContact CB-CG1 3.69Å; A278-V310 HydrophobicContact CB-CB 4.45Å; A278-V310 HydrophobicContact CB-CG1 4.06Å; A278-V310 HydrophobicContact CB-CG2 3.7Å
279G98.3Very high97Very high0 Ų023.8 Ų23.80%014%0.14CC..EExtended strand (participates in β ladder)trans-109.1153.4-176.500000114.2D281 G282 S283 V307G279-D281 PolarHBondContact O-N 2.69Å; G279-G282 PolarHBondContact O-N 3.24Å; G279-S283 PolarHBondContact N-O 3.12Å; G279-V307 PolarHBondContact O-N 2.81Å; G279-V307 VanDerWaalsContact O-N 3.1Å
280M98.3Very high96.8Very high69 Ų6930 Ų3034%0.3418%0.177SC..THydrogen-bonded Turntrans-68.7-11.7164.1-77.4-66.7-61.500113.1A262 N264 G282 P306A262-M280 HydrophobicContact CB-CB 4.33Å; A262-M280 HydrophobicContact CB-CG 3.92Å; A262-M280 WeakPolarHBondContact O-CB 3.15Å; A262-M280 WeakPolarHBondContact O-CG 3.29Å; A262-M280 PolarHBondContact O-N 3Å; N264-M280 WeakPolarHBondContact ND2-CG 3.31Å; N264-M280 PolarHBondContact ND2-SD 2.59Å; N264-M280 WeakPolarHBondContact OD1-CG 3.32Å; N264-M280 PolarHBondContact OD1-SD 3.32Å; N264-M280 VanDerWaalsContact OD1-SD 3.4Å; M280-G282 PolarHBondContact O-N 3.13Å; M280-P306 HydrophobicContact CE-CB 4.23Å; M280-P306 HydrophobicContact CE-CG 3.97Å; M280-P306 HydrophobicContact SD-CB 3.84Å; M280-P306 HydrophobicContact SD-CG 4.25Å
281D98.2Very high96.9Very high43 Ų4329.4 Ų29.423%0.2318%0.175CC..THydrogen-bonded Turntrans-79.14.6175.756.920.7000113.7H259 L260 G279 S283H259-D281 WeakPolarHBondContact CA-OD2 3.49Å; H259-D281 VanDerWaalsContact CB-OD2 3.32Å; H259-D281 WeakPolarHBondContact CB-OD2 3.44Å; H259-D281 IonicContact CG-OD2 3.67Å; H259-D281 IonicContact ND1-OD1 3.88Å; H259-D281 PolarHBondContact ND1-OD1 3.47Å; H259-D281 IonicContact ND1-OD2 3.91Å; H259-D281 PolarHBondContact ND1-OD2 2.87Å; L260-D281 HydrophobicContact CB-CB 3.97Å; L260-D281 PolarHBondContact N-OD2 3.15Å; G279-D281 PolarHBondContact O-N 2.69Å; D281-S283 VanDerWaalsContact C-N 3.25Å; D281-S283 VanDerWaalsContact CG-OG 3.32Å; D281-S283 PolarHBondContact O-N 3.41Å; D281-S283 WeakPolarHBondContact OD1-CB 3.39Å; D281-S283 PolarHBondContact OD1-N 2.93Å; D281-S283 PolarHBondContact OD1-OG 3.49Å
282G97.9Very high96.9Very high0 Ų026 Ų260%016%0.158CC..SBendtrans78.96.4179.800000114.4G279 M280 A300 A301 A305 V307G279-G282 PolarHBondContact O-N 3.24Å; M280-G282 PolarHBondContact O-N 3.13Å; G282-A300 PolarHBondContact O-N 3.2Å; G282-A301 PolarHBondContact O-N 2.95Å; G282-A305 VanDerWaalsContact CA-O 3.31Å; G282-A305 WeakPolarHBondContact CA-O 3.49Å; G282-V307 WeakPolarHBondContact O-CG2 3.5Å
283S98.2Very high96.9Very high8 Ų830.4 Ų30.46%0.05617%0.172CC..  trans-104.4157.3173.874.20000112.5H259 G279 D281 F298 V307H259-S283 PolarHBondContact ND1-OG 3.18Å; G279-S283 PolarHBondContact N-O 3.12Å; D281-S283 VanDerWaalsContact C-N 3.25Å; D281-S283 VanDerWaalsContact CG-OG 3.32Å; D281-S283 PolarHBondContact O-N 3.41Å; D281-S283 WeakPolarHBondContact OD1-CB 3.39Å; D281-S283 PolarHBondContact OD1-N 2.93Å; D281-S283 PolarHBondContact OD1-OG 3.49Å; S283-F298 VanDerWaalsContact CA-O 3.29Å; S283-F298 WeakPolarHBondContact CA-O 3.23Å; S283-V307 WeakPolarHBondContact O-CG2 3.44Å
284F98.5Very high97Very high0 Ų027.7 Ų27.70%016%0.156CC..EExtended strand (participates in β ladder)trans-120.9153.9151.474.1-91.8000110.4V276 T277 F298 A301 V307 V310 I319 W331V276-F284 HydrophobicContact CG2-CD2 3.87Å; T277-F284 CarbonylContact O-C 3.35Å; T277-F284 WeakPolarHBondContact O-CA 3.36Å; T277-F284 WeakPolarHBondContact O-CB 3.41Å; F284-F298 HydrophobicContact CD1-CB 3.74Å; F284-F298 HydrophobicContact CD1-CG 4.29Å; F284-F298 HydrophobicContact CD2-CB 4.3Å; F284-F298 AromaticContact CD2-CD2 3.82Å; F284-F298 HydrophobicContact CD2-CD2 3.82Å; F284-F298 HydrophobicContact CD2-CE2 4.45Å; F284-F298 HydrophobicContact CD2-CG 4.19Å; F284-F298 HydrophobicContact CE1-CB 3.42Å; F284-F298 VanDerWaalsContact CE1-CB 3.42Å; F284-F298 AromaticContact CE1-CD1 3.96Å; F284-F298 HydrophobicContact CE1-CD1 3.96Å; F284-F298 HydrophobicContact CE1-CD2 4.21Å; F284-F298 AromaticContact CE1-CG 3.62Å; F284-F298 HydrophobicContact CE1-CG 3.62Å; F284-F298 HydrophobicContact CE2-CB 4.03Å; F284-F298 HydrophobicContact CE2-CD1 4.09Å; F284-F298 AromaticContact CE2-CD2 3.23Å; F284-F298 HydrophobicContact CE2-CD2 3.23Å; F284-F298 HydrophobicContact CE2-CE1 4.34Å; F284-F298 AromaticContact CE2-CE2 3.6Å; F284-F298 HydrophobicContact CE2-CE2 3.6Å; F284-F298 AromaticContact CE2-CG 3.52Å; F284-F298 HydrophobicContact CE2-CG 3.52Å; F284-F298 HydrophobicContact CE2-CZ 4.14Å; F284-F298 HydrophobicContact CG-CB 4.17Å; F284-F298 HydrophobicContact CZ-CB 3.58Å; F284-F298 AromaticContact CZ-CD1 3.43Å; F284-F298 HydrophobicContact CZ-CD1 3.43Å; F284-F298 VanDerWaalsContact CZ-CD1 3.43Å; F284-F298 AromaticContact CZ-CD2 3.47Å; F284-F298 HydrophobicContact CZ-CD2 3.47Å; F284-F298 VanDerWaalsContact CZ-CD2 3.47Å; F284-F298 AromaticContact CZ-CE1 3.86Å; F284-F298 HydrophobicContact CZ-CE1 3.86Å; F284-F298 AromaticContact CZ-CE2 3.95Å; F284-F298 HydrophobicContact CZ-CE2 3.95Å; F284-F298 AromaticContact CZ-CG 3.19Å; F284-F298 HydrophobicContact CZ-CG 3.19Å; F284-F298 HydrophobicContact CZ-CZ 4.13Å; F284-F298 PolarHBondContact N-O 3.44Å; F284-F298 PolarHBondContact O-N 3.18Å; F284-A301 HydrophobicContact CD1-CB 3.56Å; F284-A301 HydrophobicContact CE1-CB 3.66Å; F284-V307 HydrophobicContact CB-CG1 4.33Å; F284-V310 HydrophobicContact CB-CG1 3.67Å; F284-V310 HydrophobicContact CD1-CG1 4.44Å; F284-V310 HydrophobicContact CD2-CG1 4.22Å; F284-V310 HydrophobicContact CG-CG1 3.88Å; F284-I319 HydrophobicContact CE2-CB 4.44Å; F284-I319 HydrophobicContact CE2-CG1 4.37Å; F284-I319 HydrophobicContact CE2-CG2 4.18Å; F284-W331 AromaticContact CE1-CD1 3.97Å; F284-W331 AromaticContact CE1-CD2 3.93Å; F284-W331 HydrophobicContact CE1-CD2 3.93Å; F284-W331 AromaticContact CE1-CE2 3.63Å; F284-W331 HydrophobicContact CE1-CG 4.16Å; F284-W331 HydrophobicContact CE1-CZ2 4.01Å; F284-W331 AromaticContact CE1-NE1 3.65Å; F284-W331 HydrophobicContact CZ-CB 4.3Å; F284-W331 AromaticContact CZ-CD1 3.81Å; F284-W331 AromaticContact CZ-CD2 3.85Å; F284-W331 HydrophobicContact CZ-CD2 3.85Å; F284-W331 HydrophobicContact CZ-CE3 4.43Å; F284-W331 AromaticContact CZ-CG 3.74Å; F284-W331 HydrophobicContact CZ-CG 3.74Å; F284-W331 AromaticContact CZ-NE1 3.97Å
285K98.3Very high96.9Very high18 Ų1831.6 Ų31.68%0.07818%0.178CC..EExtended strand (participates in β ladder)trans-128.3143.2-173.7-69.7174.6176.8-82.30110.6D257 V276 T277 W287 N296 T297D257-K285 WeakPolarHBondContact O-CD 3.41Å; D257-K285 WeakPolarHBondContact O-CE 3.36Å; D257-K285 PolarHBondContact O-NZ 3.03Å; V276-K285 CarbonylContact C-O 3.56Å; V276-K285 VanDerWaalsContact CA-O 3.28Å; V276-K285 WeakPolarHBondContact CA-O 3.33Å; V276-K285 WeakPolarHBondContact CG2-O 3.46Å; T277-K285 PolarHBondContact N-O 2.94Å; T277-K285 PolarHBondContact O-N 2.94Å; K285-W287 HydrophobicContact CB-CZ2 4.06Å; K285-W287 VanDerWaalsContact CB-NE1 3.34Å; K285-W287 HydrophobicContact CD-CH2 4.43Å; K285-W287 HydrophobicContact CD-CZ2 3.67Å; K285-N296 WeakPolarHBondContact CA-O 3.37Å; K285-T297 HydrophobicContact CG-CG2 4.01Å; K285-T297 PolarHBondContact NZ-OG1 3.05Å
286I97.8Very high96.8Very high12 Ų1234.5 Ų34.56%0.06219%0.194CC..EExtended strand (participates in β ladder)trans-103.2138.4170-57.5177.2000107.9V295 N296 F298 L333I286-V295 HydrophobicContact CG2-CB 4.47Å; I286-V295 PolarHBondContact O-N 3.06Å; I286-N296 HydrophobicContact CB-CB 4.48Å; I286-N296 PolarHBondContact N-O 3.37Å; I286-N296 PolarHBondContact O-N 3.36Å; I286-F298 HydrophobicContact CD1-CE2 3.57Å; I286-F298 HydrophobicContact CD1-CZ 4.08Å; I286-F298 HydrophobicContact CG1-CE2 3.97Å; I286-L333 HydrophobicContact CD1-CD2 3.93Å; I286-L333 HydrophobicContact CD1-CG 3.8Å
287W97.8Very high96.7Very high2 Ų236.5 Ų36.51%0.00821%0.206CC..EExtended strand (participates in β ladder)trans-130.6143.5-174.5-54.579.9000110.9L239 D257 A274 F275 T277 K285 R293 C294L239-W287 HydrophobicContact CD1-CD2 4.14Å; L239-W287 HydrophobicContact CD1-CH2 3.82Å; L239-W287 HydrophobicContact CD1-CZ2 3.36Å; L239-W287 HydrophobicContact CD1-CZ3 4.37Å; D257-W287 HydrophobicContact CB-CH2 4.01Å; D257-W287 HydrophobicContact CB-CZ3 3.74Å; D257-W287 WeakPolarHBondContact O-CH2 3.48Å; A274-W287 CarbonylContact C-O 3.47Å; A274-W287 WeakPolarHBondContact CA-O 3.32Å; A274-W287 WeakPolarHBondContact CB-O 3.34Å; F275-W287 HydrophobicContact CD1-CB 3.84Å; F275-W287 HydrophobicContact CD2-CB 3.54Å; F275-W287 AromaticContact CD2-CD1 3.51Å; F275-W287 HydrophobicContact CD2-CD2 4.46Å; F275-W287 AromaticContact CD2-CG 3.58Å; F275-W287 HydrophobicContact CD2-CG 3.58Å; F275-W287 HydrophobicContact CE1-CB 3.53Å; F275-W287 HydrophobicContact CE1-CG 4.34Å; F275-W287 HydrophobicContact CE2-CB 3.22Å; F275-W287 AromaticContact CE2-CD1 3.42Å; F275-W287 VanDerWaalsContact CE2-CD1 3.42Å; F275-W287 AromaticContact CE2-CD2 3.61Å; F275-W287 HydrophobicContact CE2-CD2 3.61Å; F275-W287 HydrophobicContact CE2-CE3 4.25Å; F275-W287 AromaticContact CE2-CG 3.11Å; F275-W287 HydrophobicContact CE2-CG 3.11Å; F275-W287 HydrophobicContact CG-CB 3.85Å; F275-W287 HydrophobicContact CG-CG 4.37Å; F275-W287 HydrophobicContact CZ-CB 3.21Å; F275-W287 AromaticContact CZ-CD2 3.96Å; F275-W287 HydrophobicContact CZ-CD2 3.96Å; F275-W287 HydrophobicContact CZ-CE3 4.2Å; F275-W287 AromaticContact CZ-CG 3.56Å; F275-W287 HydrophobicContact CZ-CG 3.56Å; F275-W287 PolarHBondContact N-O 3.27Å; F275-W287 PolarHBondContact O-N 3.38Å; T277-W287 PolarHBondContact OG1-NE1 3.25Å; K285-W287 HydrophobicContact CB-CZ2 4.06Å; K285-W287 VanDerWaalsContact CB-NE1 3.34Å; K285-W287 HydrophobicContact CD-CH2 4.43Å; K285-W287 HydrophobicContact CD-CZ2 3.67Å; W287-R293 VanDerWaalsContact CA-O 3.3Å; W287-R293 WeakPolarHBondContact CA-O 3.2Å; W287-C294 HydrophobicContact CD2-CB 4.29Å; W287-C294 HydrophobicContact CE3-CB 3.93Å; W287-C294 HydrophobicContact CH2-CB 4.21Å; W287-C294 HydrophobicContact CZ3-CB 3.89Å
288D95.5Very high96.7Very high55 Ų5537.2 Ų37.229%0.29421%0.209SC..EExtended strand (participates in β ladder)trans-73.1128.3170177-107000109.7V290 S291 C292 R293 V295D288-V290 VanDerWaalsContact C-N 3.26Å; D288-V290 PolarHBondContact O-N 2.9Å; D288-V290 PolarHBondContact OD1-N 2.95Å; D288-S291 WeakPolarHBondContact CB-OG 3.23Å; D288-S291 VanDerWaalsContact OD1-CB 3.28Å; D288-S291 WeakPolarHBondContact OD1-CB 3.09Å; D288-S291 PolarHBondContact OD1-N 2.83Å; D288-S291 PolarHBondContact OD1-OG 3.3Å; D288-C292 VanDerWaalsContact O-CA 3.23Å; D288-C292 WeakPolarHBondContact O-CA 3.28Å; D288-C292 PolarHBondContact O-N 3.34Å; D288-R293 PolarHBondContact N-O 3.37Å; D288-V295 HydrophobicContact CB-CG2 3.86Å
289G94.2Very high96.6Very high12 Ų1245 Ų4512%0.12425%0.246CC..THydrogen-bonded Turntrans-71-18.3-173.600000114.6T273T273-G289 WeakPolarHBondContact O-CA 3.32Å; T273-G289 PolarHBondContact O-N 2.8Å
290V92Very high96.4Very high132 Ų13247.7 Ų47.780%0.827%0.268SS*.THydrogen-bonded Turntrans-96.7-54.6-176.5-1800000110.6D288D288-V290 VanDerWaalsContact C-N 3.26Å; D288-V290 PolarHBondContact O-N 2.9Å; D288-V290 PolarHBondContact OD1-N 2.95Å
291S93.5Very high96.4Very high63 Ų6344.7 Ų44.744%0.44125%0.254SS..THydrogen-bonded Turntrans-83.3-13.2-177.466.70000113.6D288 R293D288-S291 WeakPolarHBondContact CB-OG 3.23Å; D288-S291 VanDerWaalsContact OD1-CB 3.28Å; D288-S291 WeakPolarHBondContact OD1-CB 3.09Å; D288-S291 PolarHBondContact OD1-N 2.83Å; D288-S291 PolarHBondContact OD1-OG 3.3Å; S291-R293 PolarHBondContact O-N 2.81Å; S291-R293 WeakPolarHBondContact OG-CB 3.47Å; S291-R293 WeakPolarHBondContact OG-CG 3.38Å; S291-R293 PolarHBondContact OG-N 3.36Å
292C94.5Very high96.3Very high22 Ų2242.7 Ų42.715%0.14924%0.243CC..  trans55.925.3-173-64.50000113.6S252 D288S252-C292 VanDerWaalsContact CB-O 3.31Å; S252-C292 WeakPolarHBondContact CB-O 3.44Å; S252-C292 PolarHBondContact OG-O 2.97Å; D288-C292 VanDerWaalsContact O-CA 3.23Å; D288-C292 WeakPolarHBondContact O-CA 3.28Å; D288-C292 PolarHBondContact O-N 3.34Å
293R96.1Very high96.1Very high100 Ų10049.4 Ų49.438%0.37728%0.279SS..  trans-85.9144.2175.9-64.2-58.2-48.9-70.5-6.5110.8D257 W287 D288 S291 V295D257-R293 IonicContact OD1-NE 2.73Å; D257-R293 IonicContact OD1-NH2 3.33Å; D257-R293 PolarHBondContact OD1-NH2 2.87Å; D257-R293 WeakPolarHBondContact OD2-CA 3.4Å; D257-R293 IonicContact OD2-CZ 3.68Å; D257-R293 IonicContact OD2-NE 3.19Å; D257-R293 PolarHBondContact OD2-NE 2.88Å; D257-R293 IonicContact OD2-NH2 3.47Å; D257-R293 PolarHBondContact OD2-NH2 2.98Å; W287-R293 VanDerWaalsContact CA-O 3.3Å; W287-R293 WeakPolarHBondContact CA-O 3.2Å; D288-R293 PolarHBondContact N-O 3.37Å; S291-R293 PolarHBondContact O-N 2.81Å; S291-R293 WeakPolarHBondContact OG-CB 3.47Å; S291-R293 WeakPolarHBondContact OG-CG 3.38Å; S291-R293 PolarHBondContact OG-N 3.36Å; R293-V295 PolarHBondContact O-N 3.27Å
294C96.8Very high96Very high23 Ų2351.1 Ų51.116%0.15530%0.298CS..EExtended strand (participates in β ladder)trans-72.5121.3171.9-176.20000109.3D257 W287 N296 T297D257-C294 HydrophobicContact CB-CB 3.65Å; D257-C294 PolarHBondContact OD2-N 2.97Å; W287-C294 HydrophobicContact CD2-CB 4.29Å; W287-C294 HydrophobicContact CE3-CB 3.93Å; W287-C294 HydrophobicContact CH2-CB 4.21Å; W287-C294 HydrophobicContact CZ3-CB 3.89Å; C294-N296 PolarHBondContact SG-O 2.71Å; C294-T297 PolarHBondContact SG-OG1 3.39Å
295V95Very high95.9Very high99 Ų9952.2 Ų52.260%0.631%0.307SS*.EExtended strand (participates in β ladder)trans-88-40.9179.6177.60000110.5I286 D288 R293I286-V295 HydrophobicContact CG2-CB 4.47Å; I286-V295 PolarHBondContact O-N 3.06Å; D288-V295 HydrophobicContact CB-CG2 3.86Å; R293-V295 PolarHBondContact O-N 3.27Å
296N95.7Very high95.8Very high66 Ų6652.8 Ų52.835%0.35331%0.313SS..EExtended strand (participates in β ladder)trans-151.1146.2-180-158.2-1.1000111.4K285 I286 C294 F298K285-N296 WeakPolarHBondContact CA-O 3.37Å; I286-N296 HydrophobicContact CB-CB 4.48Å; I286-N296 PolarHBondContact N-O 3.37Å; I286-N296 PolarHBondContact O-N 3.36Å; C294-N296 PolarHBondContact SG-O 2.71Å; N296-F298 HydrophobicContact CB-CE2 4.13Å
297T97.1Very high95.9Very high43 Ų4352.2 Ų52.226%0.26431%0.31SS..EExtended strand (participates in β ladder)trans-122.2123.7175.7-61.30000109.2K285 C294 E299K285-T297 HydrophobicContact CG-CG2 4.01Å; K285-T297 PolarHBondContact NZ-OG1 3.05Å; C294-T297 PolarHBondContact SG-OG1 3.39Å; T297-E299 HydrophobicContact CG2-CG 3.81Å; T297-E299 PolarHBondContact O-N 2.84Å
298F97.6Very high95.9Very high15 Ų1552.4 Ų52.47%0.06631%0.312CS..EExtended strand (participates in β ladder)trans-97.586.2175.4-65.9-107.6000107.8S283 F284 I286 N296 A301 W331 G336S283-F298 VanDerWaalsContact CA-O 3.29Å; S283-F298 WeakPolarHBondContact CA-O 3.23Å; F284-F298 HydrophobicContact CD1-CB 3.74Å; F284-F298 HydrophobicContact CD1-CG 4.29Å; F284-F298 HydrophobicContact CD2-CB 4.3Å; F284-F298 AromaticContact CD2-CD2 3.82Å; F284-F298 HydrophobicContact CD2-CD2 3.82Å; F284-F298 HydrophobicContact CD2-CE2 4.45Å; F284-F298 HydrophobicContact CD2-CG 4.19Å; F284-F298 HydrophobicContact CE1-CB 3.42Å; F284-F298 VanDerWaalsContact CE1-CB 3.42Å; F284-F298 AromaticContact CE1-CD1 3.96Å; F284-F298 HydrophobicContact CE1-CD1 3.96Å; F284-F298 HydrophobicContact CE1-CD2 4.21Å; F284-F298 AromaticContact CE1-CG 3.62Å; F284-F298 HydrophobicContact CE1-CG 3.62Å; F284-F298 HydrophobicContact CE2-CB 4.03Å; F284-F298 HydrophobicContact CE2-CD1 4.09Å; F284-F298 AromaticContact CE2-CD2 3.23Å; F284-F298 HydrophobicContact CE2-CD2 3.23Å; F284-F298 HydrophobicContact CE2-CE1 4.34Å; F284-F298 AromaticContact CE2-CE2 3.6Å; F284-F298 HydrophobicContact CE2-CE2 3.6Å; F284-F298 AromaticContact CE2-CG 3.52Å; F284-F298 HydrophobicContact CE2-CG 3.52Å; F284-F298 HydrophobicContact CE2-CZ 4.14Å; F284-F298 HydrophobicContact CG-CB 4.17Å; F284-F298 HydrophobicContact CZ-CB 3.58Å; F284-F298 AromaticContact CZ-CD1 3.43Å; F284-F298 HydrophobicContact CZ-CD1 3.43Å; F284-F298 VanDerWaalsContact CZ-CD1 3.43Å; F284-F298 AromaticContact CZ-CD2 3.47Å; F284-F298 HydrophobicContact CZ-CD2 3.47Å; F284-F298 VanDerWaalsContact CZ-CD2 3.47Å; F284-F298 AromaticContact CZ-CE1 3.86Å; F284-F298 HydrophobicContact CZ-CE1 3.86Å; F284-F298 AromaticContact CZ-CE2 3.95Å; F284-F298 HydrophobicContact CZ-CE2 3.95Å; F284-F298 AromaticContact CZ-CG 3.19Å; F284-F298 HydrophobicContact CZ-CG 3.19Å; F284-F298 HydrophobicContact CZ-CZ 4.13Å; F284-F298 PolarHBondContact N-O 3.44Å; F284-F298 PolarHBondContact O-N 3.18Å; I286-F298 HydrophobicContact CD1-CE2 3.57Å; I286-F298 HydrophobicContact CD1-CZ 4.08Å; I286-F298 HydrophobicContact CG1-CE2 3.97Å; N296-F298 HydrophobicContact CB-CE2 4.13Å; F298-A301 HydrophobicContact CB-CB 4.23Å; F298-W331 HydrophobicContact CD1-CD2 4.33Å; F298-W331 AromaticContact CD1-CE3 3.74Å; F298-W331 HydrophobicContact CD1-CE3 3.74Å; F298-W331 HydrophobicContact CD1-CZ3 4.02Å; F298-W331 AromaticContact CE1-CE3 3.95Å; F298-W331 HydrophobicContact CE1-CE3 3.95Å; F298-G336 VanDerWaalsContact CE1-O 3.3Å; F298-G336 WeakPolarHBondContact CE1-O 3.22Å
299E96.3Very high96Very high163 Ų16349.8 Ų49.876%0.76230%0.298SS*.THydrogen-bonded Turntrans-67143.3178.6-62-169.2159.800111T297 A301T297-E299 HydrophobicContact CG2-CG 3.81Å; T297-E299 PolarHBondContact O-N 2.84Å; E299-A301 PolarHBondContact O-N 2.58Å
300A96Very high96.2Very high56 Ų5649.2 Ų49.246%0.46329%0.292SS..THydrogen-bonded Turntrans47.636.3179.600000113.7G282 H302 D303G282-A300 PolarHBondContact O-N 3.2Å; A300-H302 PolarHBondContact O-N 3.22Å; A300-D303 PolarHBondContact O-N 2.74Å
301A96.4Very high96.5Very high7 Ų744.7 Ų44.76%0.05826%0.264CS..THydrogen-bonded Turntrans-54.5-26.8-175.700000113.5G282 F284 F298 E299 V307 K329 W331G282-A301 PolarHBondContact O-N 2.95Å; F284-A301 HydrophobicContact CD1-CB 3.56Å; F284-A301 HydrophobicContact CE1-CB 3.66Å; F298-A301 HydrophobicContact CB-CB 4.23Å; E299-A301 PolarHBondContact O-N 2.58Å; A301-V307 HydrophobicContact CB-CG2 4.3Å; A301-K329 VanDerWaalsContact O-CD 3.28Å; A301-K329 WeakPolarHBondContact O-CD 3.44Å; A301-K329 WeakPolarHBondContact O-CE 3.42Å; A301-W331 HydrophobicContact CB-CH2 4.05Å; A301-W331 HydrophobicContact CB-CZ2 3.82Å; A301-W331 WeakPolarHBondContact O-CZ2 3.41Å
302H96.4Very high96.7Very high0 Ų042.3 Ų42.30%025%0.246CC..THydrogen-bonded Turntrans-123.448.2177.2-76.3-86.4000110.6A300 G304 A305 S321 G323 D325 A327A300-H302 PolarHBondContact O-N 3.22Å; H302-G304 PolarHBondContact O-N 2.9Å; H302-A305 WeakPolarHBondContact O-CB 3.42Å; H302-A305 PolarHBondContact O-N 3.44Å; H302-S321 WeakPolarHBondContact NE2-CB 3.3Å; H302-S321 PolarHBondContact NE2-OG 2.74Å; H302-G323 PolarHBondContact CE1-N 2.99Å; H302-G323 VanDerWaalsContact CE1-N 3.33Å; H302-G323 PolarHBondContact ND1-N 3.38Å; H302-D325 WeakPolarHBondContact CA-OD2 3.33Å; H302-D325 VanDerWaalsContact CB-OD2 3.26Å; H302-D325 WeakPolarHBondContact CB-OD2 3.18Å; H302-D325 IonicContact CE1-OD1 3.97Å; H302-D325 IonicContact CG-OD1 2.9Å; H302-D325 IonicContact CG-OD2 3.94Å; H302-D325 VanDerWaalsContact ND1-CG 3.31Å; H302-D325 IonicContact ND1-OD1 3.69Å; H302-D325 PolarHBondContact ND1-OD1 3.24Å; H302-D325 IonicContact ND1-OD2 3.31Å; H302-D325 PolarHBondContact ND1-OD2 3.3Å; H302-A327 PolarHBondContact CE1-O 2.96Å
303D94.5Very high96.8Very high142 Ų14241.2 Ų41.276%0.75924%0.239SC*.THydrogen-bonded Turntrans54.338.8179.8-58.9-40.7000113.2A300 A305A300-D303 PolarHBondContact O-N 2.74Å; D303-A305 PolarHBondContact O-N 3.36Å
304G95.3Very high96.6Very high44 Ų4442.7 Ų42.745%0.45424%0.244SC..THydrogen-bonded Turntrans78-7.3-177.200000114.8H302H302-G304 PolarHBondContact O-N 2.9Å
305A96.3Very high96.3Very high23 Ų2344 Ų4419%0.1925%0.25CC..SBendtrans-69.9147.2173.400000110.7G282 H302 D303 V307 K324 D325G282-A305 VanDerWaalsContact CA-O 3.31Å; G282-A305 WeakPolarHBondContact CA-O 3.49Å; H302-A305 WeakPolarHBondContact O-CB 3.42Å; H302-A305 PolarHBondContact O-N 3.44Å; D303-A305 PolarHBondContact O-N 3.36Å; A305-V307 PolarHBondContact O-N 3.05Å; A305-K324 HydrophobicContact CB-CB 3.94Å; A305-D325 HydrophobicContact CB-CB 4.22Å
306P97.8Very high96.1Very high30 Ų3040.4 Ų40.420%0.19523%0.232CC..PPolyproline II helixtrans-52.9130180-3034.6000113.7M280 C308 G323 K324M280-P306 HydrophobicContact CE-CB 4.23Å; M280-P306 HydrophobicContact CE-CG 3.97Å; M280-P306 HydrophobicContact SD-CB 3.84Å; M280-P306 HydrophobicContact SD-CG 4.25Å; P306-C308 PolarHBondContact O-N 2.76Å; P306-G323 WeakPolarHBondContact O-CA 3.31Å; P306-K324 HydrophobicContact CB-CB 4.44Å; P306-K324 HydrophobicContact CB-CG 3.71Å; P306-K324 HydrophobicContact CG-CG 3.96Å; P306-K324 PolarHBondContact O-N 2.79Å
307V98.6Very high95.9Very high0 Ų040.2 Ų40.20%023%0.228CC..EExtended strand (participates in β ladder)trans-77.3121172.8-168.50000108N264 A278 G279 G282 S283 F284 A301 A305 V310N264-V307 WeakPolarHBondContact CB-O 3.26Å; N264-V307 PolarHBondContact ND2-O 3.32Å; A278-V307 HydrophobicContact CB-CB 3.91Å; A278-V307 HydrophobicContact CB-CG1 3.69Å; G279-V307 PolarHBondContact O-N 2.81Å; G279-V307 VanDerWaalsContact O-N 3.1Å; G282-V307 WeakPolarHBondContact O-CG2 3.5Å; S283-V307 WeakPolarHBondContact O-CG2 3.44Å; F284-V307 HydrophobicContact CB-CG1 4.33Å; A301-V307 HydrophobicContact CB-CG2 4.3Å; A305-V307 PolarHBondContact O-N 3.05Å; V307-V310 HydrophobicContact CG1-CG1 4.15Å
308C98.1Very high95.9Very high6 Ų638.2 Ų38.24%0.04122%0.216CC..EExtended strand (participates in β ladder)trans-91.7-39.5-173.4-71.20000112.7P306 S322 R354 S355P306-C308 PolarHBondContact O-N 2.76Å; C308-S322 PolarHBondContact N-O 2.98Å; C308-R354 HydrophobicContact CB-CB 4.39Å; C308-S355 VanDerWaalsContact CB-O 3.28Å; C308-S355 WeakPolarHBondContact CB-O 3.22Å
309S98.2Very high95.9Very high0 Ų037.6 Ų37.60%021%0.213CC..EExtended strand (participates in β ladder)trans-143153.1-179.876.10000112.1S321 S322 A357S309-S321 CarbonylContact O-C 3.47Å; S309-S321 WeakPolarHBondContact O-CA 3.25Å; S309-S322 PolarHBondContact N-O 2.8Å; S309-S322 PolarHBondContact O-N 2.84Å; S309-S322 PolarHBondContact OG-OG 3.26Å; S309-A357 PolarHBondContact OG-N 2.74Å
310V98.6Very high96Very high0 Ų029.8 Ų29.80%018%0.177CC..EExtended strand (participates in β ladder)trans-147.4128.9173.8-79.80000110.8M265 R267 V276 A278 F284 V307 I319 L320M265-V310 VanDerWaalsContact CE-N 3.28Å; M265-V310 WeakPolarHBondContact CE-O 3.37Å; R267-V310 WeakPolarHBondContact CG-O 3.35Å; V276-V310 HydrophobicContact CB-CG2 4.39Å; V276-V310 HydrophobicContact CG1-CB 3.92Å; V276-V310 HydrophobicContact CG1-CG2 3.81Å; V276-V310 HydrophobicContact CG2-CB 3.87Å; V276-V310 HydrophobicContact CG2-CG1 4.17Å; V276-V310 HydrophobicContact CG2-CG2 3.96Å; A278-V310 HydrophobicContact CB-CB 4.45Å; A278-V310 HydrophobicContact CB-CG1 4.06Å; A278-V310 HydrophobicContact CB-CG2 3.7Å; F284-V310 HydrophobicContact CB-CG1 3.67Å; F284-V310 HydrophobicContact CD1-CG1 4.44Å; F284-V310 HydrophobicContact CD2-CG1 4.22Å; F284-V310 HydrophobicContact CG-CG1 3.88Å; V307-V310 HydrophobicContact CG1-CG1 4.15Å; V310-I319 HydrophobicContact CB-CG2 4.17Å; V310-I319 HydrophobicContact CG1-CG2 4.07Å; V310-L320 CarbonylContact C-O 3.6Å; V310-L320 VanDerWaalsContact CA-O 3.28Å; V310-L320 WeakPolarHBondContact CA-O 3.49Å
311V98Very high96.1Very high37 Ų3727.1 Ų27.122%0.22416%0.155CC..EExtended strand (participates in β ladder)trans-140.1143.6176.364.40000110.3I319 L320 F359V311-I319 CarbonylContact O-C 3.6Å; V311-I319 WeakPolarHBondContact O-CA 3.14Å; V311-L320 HydrophobicContact CG1-CB 3.87Å; V311-L320 HydrophobicContact CG1-CD2 4.21Å; V311-L320 PolarHBondContact N-O 2.81Å; V311-L320 PolarHBondContact O-N 3.07Å; V311-F359 HydrophobicContact CG1-CD2 4.34Å; V311-F359 HydrophobicContact CG1-CE2 4.45Å
312F97.6Very high96.2Very high12 Ų1226.8 Ų26.85%0.05315%0.152CC..EExtended strand (participates in β ladder)trans-73.4145.4172.3-73.4-90.7000110.6A274 V276 Y318 I319 L333A274-F312 HydrophobicContact CB-CZ 4.27Å; V276-F312 HydrophobicContact CB-CD2 4.45Å; V276-F312 HydrophobicContact CB-CE2 3.69Å; V276-F312 HydrophobicContact CB-CZ 3.96Å; V276-F312 HydrophobicContact CG1-CD2 3.79Å; V276-F312 HydrophobicContact CG1-CE2 3.45Å; V276-F312 VanDerWaalsContact CG1-CE2 3.45Å; V276-F312 HydrophobicContact CG1-CZ 4.19Å; F312-Y318 WeakPolarHBondContact CA-O 3.32Å; F312-I319 HydrophobicContact CB-CD1 4.46Å; F312-I319 HydrophobicContact CD1-CD1 3.4Å; F312-I319 HydrophobicContact CD2-CD1 4.18Å; F312-I319 HydrophobicContact CE1-CD1 3.55Å; F312-I319 HydrophobicContact CE2-CD1 4.29Å; F312-I319 HydrophobicContact CG-CD1 3.75Å; F312-I319 HydrophobicContact CZ-CD1 3.99Å; F312-L333 HydrophobicContact CD1-CD2 4.45Å; F312-L333 HydrophobicContact CE1-CD2 3.83Å
313S96Very high96.2Very high0 Ų026.9 Ų26.90%015%0.153CC..  trans-63.7157.9155.858.50000110.4N315 G316 K317 Y318 E363S313-N315 WeakPolarHBondContact CB-OD1 3.29Å; S313-N315 PolarHBondContact O-N 3.22Å; S313-N315 PolarHBondContact OG-OD1 3.16Å; S313-G316 WeakPolarHBondContact O-CA 3.41Å; S313-G316 PolarHBondContact O-N 2.97Å; S313-K317 PolarHBondContact OG-N 2.72Å; S313-Y318 PolarHBondContact N-O 2.83Å; S313-Y318 PolarHBondContact OG-N 3.49Å; S313-Y318 PolarHBondContact OG-O 3.46Å; S313-E363 WeakPolarHBondContact CA-OE1 3.21Å
314R92.8Very high96.3Very high131 Ų13122.2 Ų22.249%0.49413%0.126SC..THydrogen-bonded Turntrans-58.4-35.9-177.6-175.5179.4-67.6-92.26112.7G316 H361 E363 P405R314-G316 VanDerWaalsContact C-N 3.28Å; R314-H361 PolarHBondContact NH2-O 3.28Å; R314-E363 WeakPolarHBondContact CB-OE1 3.37Å; R314-E363 PolarHBondContact N-OE1 2.97Å; R314-E363 PolarHBondContact N-OE2 2.89Å; R314-P405 PolarHBondContact NH2-O 3Å
315N89.8Confident96.2Very high50 Ų5022.1 Ų22.127%0.26712%0.115SC..THydrogen-bonded Turntrans-80.6-3.9175.963.311.6000113.9I77 S313 K317I77-N315 PolarHBondContact O-ND2 3Å; S313-N315 WeakPolarHBondContact CB-OD1 3.29Å; S313-N315 PolarHBondContact O-N 3.22Å; S313-N315 PolarHBondContact OG-OD1 3.16Å; N315-K317 HydrophobicContact CB-CG 4.4Å; N315-K317 PolarHBondContact O-N 2.89Å; N315-K317 WeakPolarHBondContact OD1-CB 3.3Å; N315-K317 PolarHBondContact OD1-N 2.91Å
316G92Very high96.1Very high23 Ų2321.2 Ų21.224%0.23711%0.107CC..SBendtrans70.34.7-179.800000115.5S313 R314S313-G316 WeakPolarHBondContact O-CA 3.41Å; S313-G316 PolarHBondContact O-N 2.97Å; R314-G316 VanDerWaalsContact C-N 3.28Å
317K91.4Very high95.9Very high62 Ų6220.5 Ų20.527%0.2710%0.104SC..SBendtrans-80.2-22.6-178.5-64.4-176.6-176.1174.40113.5D78 E80 S313 N315 L333D78-K317 IonicContact OD1-NZ 2.78Å; D78-K317 IonicContact OD2-NZ 2.73Å; D78-K317 PolarHBondContact OD2-NZ 3.43Å; E80-K317 IonicContact OE1-NZ 2.75Å; E80-K317 IonicContact OE2-NZ 3.53Å; E80-K317 PolarHBondContact OE2-NZ 3.21Å; S313-K317 PolarHBondContact OG-N 2.72Å; N315-K317 HydrophobicContact CB-CG 4.4Å; N315-K317 PolarHBondContact O-N 2.89Å; N315-K317 WeakPolarHBondContact OD1-CB 3.3Å; N315-K317 PolarHBondContact OD1-N 2.91Å; K317-L333 VanDerWaalsContact C-CD1 3.45Å; K317-L333 VanDerWaalsContact O-CD1 3.25Å; K317-L333 WeakPolarHBondContact O-CD1 3.19Å; K317-L333 PolarHBondContact O-N 2.95Å
318Y95.9Very high95.9Very high2 Ų220.5 Ų20.51%0.00810%0.104CC..EExtended strand (participates in β ladder)trans-129151.3-175.1-49.2-76.3000113.3I77 L79 F312 S313 L330 W331 E332 L339I77-Y318 HydrophobicContact CG2-CD2 4.09Å; I77-Y318 WeakPolarHBondContact O-CE2 3.21Å; L79-Y318 WeakPolarHBondContact CB-OH 3.44Å; L79-Y318 HydrophobicContact CD1-CE1 3.97Å; L79-Y318 HydrophobicContact CG-CE1 4.4Å; L79-Y318 HydrophobicContact CG-CE2 4.49Å; L79-Y318 PolarHBondContact N-OH 2.96Å; F312-Y318 WeakPolarHBondContact CA-O 3.32Å; S313-Y318 PolarHBondContact N-O 2.83Å; S313-Y318 PolarHBondContact OG-N 3.49Å; S313-Y318 PolarHBondContact OG-O 3.46Å; Y318-L330 HydrophobicContact CG-CD1 4.45Å; Y318-W331 CarbonylContact C-O 3.6Å; Y318-W331 WeakPolarHBondContact CA-O 3.39Å; Y318-W331 WeakPolarHBondContact CB-O 3.42Å; Y318-E332 HydrophobicContact CD1-CB 4.22Å; Y318-E332 HydrophobicContact CD1-CG 4.43Å; Y318-E332 HydrophobicContact CE1-CB 4.23Å; Y318-E332 HydrophobicContact CE1-CG 4.12Å; Y318-L339 HydrophobicContact CD1-CD1 4.14Å; Y318-L339 HydrophobicContact CE1-CD1 3.71Å
319I98.2Very high95.9Very high1 Ų121.6 Ų21.61%0.00511%0.108CC..EExtended strand (participates in β ladder)trans-110.6131.3165.6-60.2-52.3000108.9V276 F284 V310 V311 F312 L330 W331 L333V276-I319 HydrophobicContact CB-CD1 4.21Å; V276-I319 HydrophobicContact CG1-CD1 4.22Å; V276-I319 HydrophobicContact CG2-CD1 4.17Å; V276-I319 HydrophobicContact CG2-CG1 4.35Å; V276-I319 HydrophobicContact CG2-CG2 4.35Å; F284-I319 HydrophobicContact CE2-CB 4.44Å; F284-I319 HydrophobicContact CE2-CG1 4.37Å; F284-I319 HydrophobicContact CE2-CG2 4.18Å; V310-I319 HydrophobicContact CB-CG2 4.17Å; V310-I319 HydrophobicContact CG1-CG2 4.07Å; V311-I319 CarbonylContact O-C 3.6Å; V311-I319 WeakPolarHBondContact O-CA 3.14Å; F312-I319 HydrophobicContact CB-CD1 4.46Å; F312-I319 HydrophobicContact CD1-CD1 3.4Å; F312-I319 HydrophobicContact CD2-CD1 4.18Å; F312-I319 HydrophobicContact CE1-CD1 3.55Å; F312-I319 HydrophobicContact CE2-CD1 4.29Å; F312-I319 HydrophobicContact CG-CD1 3.75Å; F312-I319 HydrophobicContact CZ-CD1 3.99Å; I319-L330 CarbonylContact O-C 3.59Å; I319-L330 WeakPolarHBondContact O-CA 3.39Å; I319-W331 HydrophobicContact CB-CB 4.37Å; I319-W331 PolarHBondContact N-O 3.11Å; I319-W331 PolarHBondContact O-N 2.8Å; I319-L333 HydrophobicContact CB-CD1 4.49Å; I319-L333 HydrophobicContact CD1-CD1 3.83Å; I319-L333 HydrophobicContact CG1-CD1 3.6Å; I319-L333 HydrophobicContact CG1-CG 4.26Å
320L98.6Very high95.9Very high0 Ų021.6 Ų21.60%011%0.108CC..EExtended strand (participates in β ladder)trans-97.3121.4164.4-175.574000109.1V310 V311 V328 K329 L330 Y342 A357 F359 V366V310-L320 CarbonylContact C-O 3.6Å; V310-L320 VanDerWaalsContact CA-O 3.28Å; V310-L320 WeakPolarHBondContact CA-O 3.49Å; V311-L320 HydrophobicContact CG1-CB 3.87Å; V311-L320 HydrophobicContact CG1-CD2 4.21Å; V311-L320 PolarHBondContact N-O 2.81Å; V311-L320 PolarHBondContact O-N 3.07Å; L320-V328 HydrophobicContact CD1-CG1 3.51Å; L320-V328 HydrophobicContact CG-CG1 4Å; L320-K329 CarbonylContact C-O 3.6Å; L320-K329 WeakPolarHBondContact CA-O 3.39Å; L320-L330 HydrophobicContact CD1-CD1 4.38Å; L320-Y342 HydrophobicContact CD1-CD2 4.34Å; L320-Y342 HydrophobicContact CD1-CE2 3.75Å; L320-A357 HydrophobicContact CD2-CB 4.03Å; L320-A357 HydrophobicContact CG-CB 4.33Å; L320-F359 HydrophobicContact CB-CD2 4.45Å; L320-F359 HydrophobicContact CB-CE2 3.62Å; L320-F359 HydrophobicContact CB-CZ 3.73Å; L320-F359 HydrophobicContact CD1-CZ 4.28Å; L320-F359 HydrophobicContact CD2-CD1 4.41Å; L320-F359 HydrophobicContact CD2-CD2 4.17Å; L320-F359 HydrophobicContact CD2-CE1 4.3Å; L320-F359 HydrophobicContact CD2-CE2 4.05Å; L320-F359 HydrophobicContact CD2-CG 4.35Å; L320-F359 HydrophobicContact CD2-CZ 4.11Å; L320-F359 HydrophobicContact CG-CE2 4.38Å; L320-F359 HydrophobicContact CG-CZ 4.28Å; L320-V366 HydrophobicContact CD1-CG1 4.01Å; L320-V366 HydrophobicContact CD1-CG2 3.89Å; L320-V366 HydrophobicContact CD2-CG1 4.12Å; L320-V366 HydrophobicContact CD2-CG2 4.24Å
321S98.5Very high95.8Very high0 Ų022.7 Ų22.70%011%0.112CC..EExtended strand (participates in β ladder)trans-117151.8176.371.60000112.1H302 S309 V328 K329 W331H302-S321 WeakPolarHBondContact NE2-CB 3.3Å; H302-S321 PolarHBondContact NE2-OG 2.74Å; S309-S321 CarbonylContact O-C 3.47Å; S309-S321 WeakPolarHBondContact O-CA 3.25Å; S321-V328 CarbonylContact O-C 3.6Å; S321-V328 VanDerWaalsContact O-CA 3.26Å; S321-V328 WeakPolarHBondContact O-CA 3.45Å; S321-V328 WeakPolarHBondContact O-CG1 3.01Å; S321-K329 PolarHBondContact N-O 2.84Å; S321-K329 PolarHBondContact O-N 3.01Å; S321-W331 PolarHBondContact OG-NE1 2.81Å
322S97.9Very high95.6Very high0 Ų021.3 Ų21.30%010%0.103CC..EExtended strand (participates in β ladder)trans-131.2147.2166.372.90000111.2C308 S309 A327 S355 A357C308-S322 PolarHBondContact N-O 2.98Å; S309-S322 PolarHBondContact N-O 2.8Å; S309-S322 PolarHBondContact O-N 2.84Å; S309-S322 PolarHBondContact OG-OG 3.26Å; S322-A327 WeakPolarHBondContact CA-O 3.33Å; S322-S355 PolarHBondContact OG-O 2.88Å; S322-A357 PolarHBondContact OG-N 3.39Å
323G96.5Very high95.3Very high1 Ų122.8 Ų22.81%0.0111%0.111CC..EExtended strand (participates in β ladder)trans-126173.9-174.200000114.3H302 P306 D325 S326 A327H302-G323 PolarHBondContact CE1-N 2.99Å; H302-G323 VanDerWaalsContact CE1-N 3.33Å; H302-G323 PolarHBondContact ND1-N 3.38Å; P306-G323 WeakPolarHBondContact O-CA 3.31Å; G323-D325 VanDerWaalsContact C-OD1 3.28Å; G323-D325 VanDerWaalsContact CA-OD1 3.27Å; G323-D325 WeakPolarHBondContact CA-OD1 3.48Å; G323-D325 PolarHBondContact O-N 3.48Å; G323-S326 PolarHBondContact O-N 3.45Å; G323-A327 PolarHBondContact N-O 2.91Å
324K95.4Very high94.9Very high44 Ų4427.3 Ų27.319%0.19115%0.149CC..THydrogen-bonded Turntrans-69.6-14.5170.1-77.6-60.9-161.6166.80114.3A305 P306 S326 Q351 T352 H353A305-K324 HydrophobicContact CB-CB 3.94Å; P306-K324 HydrophobicContact CB-CB 4.44Å; P306-K324 HydrophobicContact CB-CG 3.71Å; P306-K324 HydrophobicContact CG-CG 3.96Å; P306-K324 PolarHBondContact O-N 2.79Å; K324-S326 PolarHBondContact O-N 2.9Å; K324-Q351 VanDerWaalsContact CD-O 3.28Å; K324-Q351 WeakPolarHBondContact CD-O 3.43Å; K324-Q351 PolarHBondContact NZ-O 3.42Å; K324-T352 PolarHBondContact NZ-O 3.5Å; K324-H353 PolarHBondContact NZ-O 2.86Å
325D93.9Very high94.6Very high42 Ų4224.2 Ų24.223%0.22514%0.144CC..THydrogen-bonded Turntrans-71.6-1.7169.563.7-11.2000113.2H302 A305 G323 A327H302-D325 WeakPolarHBondContact CA-OD2 3.33Å; H302-D325 VanDerWaalsContact CB-OD2 3.26Å; H302-D325 WeakPolarHBondContact CB-OD2 3.18Å; H302-D325 IonicContact CE1-OD1 3.97Å; H302-D325 IonicContact CG-OD1 2.9Å; H302-D325 IonicContact CG-OD2 3.94Å; H302-D325 VanDerWaalsContact ND1-CG 3.31Å; H302-D325 IonicContact ND1-OD1 3.69Å; H302-D325 PolarHBondContact ND1-OD1 3.24Å; H302-D325 IonicContact ND1-OD2 3.31Å; H302-D325 PolarHBondContact ND1-OD2 3.3Å; A305-D325 HydrophobicContact CB-CB 4.22Å; G323-D325 VanDerWaalsContact C-OD1 3.28Å; G323-D325 VanDerWaalsContact CA-OD1 3.27Å; G323-D325 WeakPolarHBondContact CA-OD1 3.48Å; G323-D325 PolarHBondContact O-N 3.48Å; D325-A327 PolarHBondContact O-N 2.95Å; D325-A327 PolarHBondContact OD1-N 3.42Å; D325-A327 WeakPolarHBondContact OD2-CB 3.45Å
326S93.9Very high94.5Very high5 Ų522.9 Ų22.94%0.03514%0.143CC..SBendtrans65.49.3-174.2-47.90000114.2G323 K324 Q351G323-S326 PolarHBondContact O-N 3.45Å; K324-S326 PolarHBondContact O-N 2.9Å; S326-Q351 WeakPolarHBondContact OG-CG 3.45Å; S326-Q351 PolarHBondContact OG-N 3.33Å
327A94.2Very high94.5Very high15 Ų1526 Ų2612%0.12415%0.147CC..  trans-89.3147.4175.700000110.6H302 S322 G323 D325 T341H302-A327 PolarHBondContact CE1-O 2.96Å; S322-A327 WeakPolarHBondContact CA-O 3.33Å; G323-A327 PolarHBondContact N-O 2.91Å; D325-A327 PolarHBondContact O-N 2.95Å; D325-A327 PolarHBondContact OD1-N 3.42Å; D325-A327 WeakPolarHBondContact OD2-CB 3.45Å; A327-T341 HydrophobicContact CB-CG2 4.27Å
328V98.1Very high94.7Very high0 Ų025.1 Ų25.10%015%0.149CC..EExtended strand (participates in β ladder)trans-114.3134.1166.2-175.70000107.5L320 S321 T341 Y342 A357 V366 F368L320-V328 HydrophobicContact CD1-CG1 3.51Å; L320-V328 HydrophobicContact CG-CG1 4Å; S321-V328 CarbonylContact O-C 3.6Å; S321-V328 VanDerWaalsContact O-CA 3.26Å; S321-V328 WeakPolarHBondContact O-CA 3.45Å; S321-V328 WeakPolarHBondContact O-CG1 3.01Å; V328-T341 CarbonylContact O-C 3.54Å; V328-T341 WeakPolarHBondContact O-CA 3.16Å; V328-Y342 HydrophobicContact CB-CD2 3.96Å; V328-Y342 HydrophobicContact CG1-CD2 3.79Å; V328-Y342 HydrophobicContact CG1-CE2 4.41Å; V328-Y342 PolarHBondContact N-O 3.32Å; V328-Y342 WeakPolarHBondContact O-CD2 3.29Å; V328-Y342 PolarHBondContact O-N 3.33Å; V328-A357 HydrophobicContact CB-CB 4.29Å; V328-A357 HydrophobicContact CG1-CB 3.46Å; V328-A357 VanDerWaalsContact CG1-CB 3.46Å; V328-A357 HydrophobicContact CG2-CB 3.79Å; V328-V366 HydrophobicContact CG1-CG1 3.82Å; V328-F368 HydrophobicContact CG2-CB 3.98Å; V328-F368 HydrophobicContact CG2-CD1 4.19Å; V328-F368 HydrophobicContact CG2-CD2 3.85Å; V328-F368 HydrophobicContact CG2-CE2 4.3Å; V328-F368 HydrophobicContact CG2-CG 3.75Å
329K98.2Very high94.6Very high28 Ų2825.7 Ų25.712%0.12215%0.152CC..EExtended strand (participates in β ladder)trans-129.8140.4-174.2-68.4175.7-179-77.20110.9A301 L320 S321 W331 I340 T341A301-K329 VanDerWaalsContact O-CD 3.28Å; A301-K329 WeakPolarHBondContact O-CD 3.44Å; A301-K329 WeakPolarHBondContact O-CE 3.42Å; L320-K329 CarbonylContact C-O 3.6Å; L320-K329 WeakPolarHBondContact CA-O 3.39Å; S321-K329 PolarHBondContact N-O 2.84Å; S321-K329 PolarHBondContact O-N 3.01Å; K329-W331 HydrophobicContact CB-CZ2 3.93Å; K329-W331 HydrophobicContact CD-CH2 4.15Å; K329-W331 HydrophobicContact CD-CZ2 3.45Å; K329-W331 VanDerWaalsContact CD-CZ2 3.45Å; K329-W331 HydrophobicContact CG-CZ2 4.33Å; K329-I340 CarbonylContact C-O 3.53Å; K329-I340 WeakPolarHBondContact CA-O 3.47Å; K329-T341 HydrophobicContact CG-CG2 4.06Å; K329-T341 PolarHBondContact NZ-OG1 3.12Å
330L98.3Very high94.5Very high0 Ų026.1 Ų26.10%015%0.154CC..EExtended strand (participates in β ladder)trans-106.3124.5172-170.873.8000109.3I77 L79 Y318 I319 L320 L339 I340 Y342 F359I77-L330 HydrophobicContact CD1-CD1 4.43Å; I77-L330 HydrophobicContact CD1-CD2 3.56Å; L79-L330 HydrophobicContact CD1-CD2 3.94Å; Y318-L330 HydrophobicContact CG-CD1 4.45Å; I319-L330 CarbonylContact O-C 3.59Å; I319-L330 WeakPolarHBondContact O-CA 3.39Å; L320-L330 HydrophobicContact CD1-CD1 4.38Å; L330-L339 PolarHBondContact O-N 3.02Å; L330-I340 HydrophobicContact CB-CB 4.04Å; L330-I340 HydrophobicContact CD2-CD1 3.96Å; L330-I340 HydrophobicContact CD2-CG1 4.41Å; L330-I340 PolarHBondContact N-O 2.85Å; L330-I340 PolarHBondContact O-N 3.2Å; L330-Y342 HydrophobicContact CB-CE2 4.04Å; L330-F359 HydrophobicContact CD1-CE1 4.41Å; L330-F359 HydrophobicContact CD1-CZ 3.74Å
331W97.6Very high94.4Very high24 Ų2428.6 Ų28.69%0.09117%0.169CC..EExtended strand (participates in β ladder)trans-115.9138.9-176.4-51.383.2000110.3F284 F298 A301 Y318 I319 S321 K329 R337 C338F284-W331 AromaticContact CE1-CD1 3.97Å; F284-W331 AromaticContact CE1-CD2 3.93Å; F284-W331 HydrophobicContact CE1-CD2 3.93Å; F284-W331 AromaticContact CE1-CE2 3.63Å; F284-W331 HydrophobicContact CE1-CG 4.16Å; F284-W331 HydrophobicContact CE1-CZ2 4.01Å; F284-W331 AromaticContact CE1-NE1 3.65Å; F284-W331 HydrophobicContact CZ-CB 4.3Å; F284-W331 AromaticContact CZ-CD1 3.81Å; F284-W331 AromaticContact CZ-CD2 3.85Å; F284-W331 HydrophobicContact CZ-CD2 3.85Å; F284-W331 HydrophobicContact CZ-CE3 4.43Å; F284-W331 AromaticContact CZ-CG 3.74Å; F284-W331 HydrophobicContact CZ-CG 3.74Å; F284-W331 AromaticContact CZ-NE1 3.97Å; F298-W331 HydrophobicContact CD1-CD2 4.33Å; F298-W331 AromaticContact CD1-CE3 3.74Å; F298-W331 HydrophobicContact CD1-CE3 3.74Å; F298-W331 HydrophobicContact CD1-CZ3 4.02Å; F298-W331 AromaticContact CE1-CE3 3.95Å; F298-W331 HydrophobicContact CE1-CE3 3.95Å; A301-W331 HydrophobicContact CB-CH2 4.05Å; A301-W331 HydrophobicContact CB-CZ2 3.82Å; A301-W331 WeakPolarHBondContact O-CZ2 3.41Å; Y318-W331 CarbonylContact C-O 3.6Å; Y318-W331 WeakPolarHBondContact CA-O 3.39Å; Y318-W331 WeakPolarHBondContact CB-O 3.42Å; I319-W331 HydrophobicContact CB-CB 4.37Å; I319-W331 PolarHBondContact N-O 3.11Å; I319-W331 PolarHBondContact O-N 2.8Å; S321-W331 PolarHBondContact OG-NE1 2.81Å; K329-W331 HydrophobicContact CB-CZ2 3.93Å; K329-W331 HydrophobicContact CD-CH2 4.15Å; K329-W331 HydrophobicContact CD-CZ2 3.45Å; K329-W331 VanDerWaalsContact CD-CZ2 3.45Å; K329-W331 HydrophobicContact CG-CZ2 4.33Å; W331-R337 CarbonylContact C-O 3.51Å; W331-R337 WeakPolarHBondContact CA-O 3.35Å; W331-C338 HydrophobicContact CD2-CB 4.14Å; W331-C338 HydrophobicContact CE3-CB 3.62Å; W331-C338 HydrophobicContact CH2-CB 3.94Å; W331-C338 HydrophobicContact CZ2-CB 4.43Å; W331-C338 HydrophobicContact CZ3-CB 3.52Å
332E93.5Very high94.3Very high7 Ų728.6 Ų28.63%0.03317%0.169CC..EExtended strand (participates in β ladder)trans-88.7125.3170.1-173.2179.1-123.800110.2Y19 Y318 A334 T335 G336 R337 L339Y19-E332 VanDerWaalsContact OH-CD 3.3Å; Y19-E332 PolarHBondContact OH-OE1 2.96Å; Y19-E332 PolarHBondContact OH-OE2 2.84Å; Y318-E332 HydrophobicContact CD1-CB 4.22Å; Y318-E332 HydrophobicContact CD1-CG 4.43Å; Y318-E332 HydrophobicContact CE1-CB 4.23Å; Y318-E332 HydrophobicContact CE1-CG 4.12Å; E332-A334 HydrophobicContact CG-CB 4.4Å; E332-A334 PolarHBondContact O-N 3.08Å; E332-T335 WeakPolarHBondContact OE2-CB 3.26Å; E332-T335 WeakPolarHBondContact OE2-CG2 3.39Å; E332-T335 PolarHBondContact OE2-OG1 2.95Å; E332-G336 VanDerWaalsContact O-CA 3.3Å; E332-G336 WeakPolarHBondContact O-CA 3.47Å; E332-G336 PolarHBondContact O-N 3.12Å; E332-R337 PolarHBondContact N-O 2.77Å; E332-L339 HydrophobicContact CB-CD1 3.79Å; E332-L339 HydrophobicContact CB-CD2 4.31Å; E332-L339 HydrophobicContact CB-CG 3.95Å; E332-L339 HydrophobicContact CG-CD1 4.48Å
333L90.4Very high94Very high43 Ų4333 Ų3323%0.22520%0.196CC..THydrogen-bonded Turntrans-66-40.3-178-85.483000112.4I286 F312 K317 I319 T335I286-L333 HydrophobicContact CD1-CD2 3.93Å; I286-L333 HydrophobicContact CD1-CG 3.8Å; F312-L333 HydrophobicContact CD1-CD2 4.45Å; F312-L333 HydrophobicContact CE1-CD2 3.83Å; K317-L333 VanDerWaalsContact C-CD1 3.45Å; K317-L333 VanDerWaalsContact O-CD1 3.25Å; K317-L333 WeakPolarHBondContact O-CD1 3.19Å; K317-L333 PolarHBondContact O-N 2.95Å; I319-L333 HydrophobicContact CB-CD1 4.49Å; I319-L333 HydrophobicContact CD1-CD1 3.83Å; I319-L333 HydrophobicContact CG1-CD1 3.6Å; I319-L333 HydrophobicContact CG1-CG 4.26Å; L333-T335 VanDerWaalsContact C-N 3.31Å; L333-T335 PolarHBondContact O-N 3.11Å
334A87.4Confident93.7Very high95 Ų9533.9 Ų33.979%0.78521%0.205SC*.THydrogen-bonded Turntrans-64.1-35.8-173.100000112.8E332E332-A334 HydrophobicContact CG-CB 4.4Å; E332-A334 PolarHBondContact O-N 3.08Å
335T86.6Confident93.4Very high66 Ų6632.2 Ų32.241%0.40520%0.2SC..THydrogen-bonded Turntrans-107.6-14.1-17864.20000113.5E332 L333 R337E332-T335 WeakPolarHBondContact OE2-CB 3.26Å; E332-T335 WeakPolarHBondContact OE2-CG2 3.39Å; E332-T335 PolarHBondContact OE2-OG1 2.95Å; L333-T335 VanDerWaalsContact C-N 3.31Å; L333-T335 PolarHBondContact O-N 3.11Å; T335-R337 PolarHBondContact O-N 3.01Å; T335-R337 WeakPolarHBondContact OG1-CB 3.27Å; T335-R337 WeakPolarHBondContact OG1-CG 3.36Å; T335-R337 PolarHBondContact OG1-N 3.24Å
336G88.9Confident93.2Very high23 Ų2330.5 Ų30.524%0.23719%0.193CC..  trans69.111.9-172.900000113.9F298 E332F298-G336 VanDerWaalsContact CE1-O 3.3Å; F298-G336 WeakPolarHBondContact CE1-O 3.22Å; E332-G336 VanDerWaalsContact O-CA 3.3Å; E332-G336 WeakPolarHBondContact O-CA 3.47Å; E332-G336 PolarHBondContact O-N 3.12Å
337R91.2Very high92.9Very high87 Ų8735.5 Ų35.533%0.32822%0.223SC..  trans-85.1142.1-177.3-64.3178.869.1167.18.9111.6Y19 D20 W331 E332 T335 L339Y19-R337 PolarHBondContact O-NH1 2.82Å; Y19-R337 PolarHBondContact O-NH2 2.95Å; Y19-R337 VanDerWaalsContact O-NH2 3.12Å; D20-R337 PolarHBondContact O-NH2 3.45Å; D20-R337 IonicContact OD1-NH1 2.89Å; W331-R337 CarbonylContact C-O 3.51Å; W331-R337 WeakPolarHBondContact CA-O 3.35Å; E332-R337 PolarHBondContact N-O 2.77Å; T335-R337 PolarHBondContact O-N 3.01Å; T335-R337 WeakPolarHBondContact OG1-CB 3.27Å; T335-R337 WeakPolarHBondContact OG1-CG 3.36Å; T335-R337 PolarHBondContact OG1-N 3.24Å; R337-L339 HydrophobicContact CB-CD2 4.31Å; R337-L339 PolarHBondContact O-N 2.86Å
338C95.1Very high92.6Very high44 Ų4440 Ų4030%0.29725%0.249SC..EExtended strand (participates in β ladder)trans-74.2111.4162-175.30000108.5W331W331-C338 HydrophobicContact CD2-CB 4.14Å; W331-C338 HydrophobicContact CE3-CB 3.62Å; W331-C338 HydrophobicContact CH2-CB 3.94Å; W331-C338 HydrophobicContact CZ2-CB 4.43Å; W331-C338 HydrophobicContact CZ3-CB 3.52Å
339L93.7Very high92Very high14 Ų1441.1 Ų41.17%0.07326%0.26CS..EExtended strand (participates in β ladder)trans-84.8-42.9-179.9-62.5-173.3000112Y19 P41 L79 Y318 L330 E332 R337Y19-L339 HydrophobicContact CD2-CD2 3.76Å; Y19-L339 HydrophobicContact CE2-CD1 4.35Å; Y19-L339 HydrophobicContact CE2-CD2 3.72Å; P41-L339 HydrophobicContact CG-CB 4.14Å; L79-L339 HydrophobicContact CD1-CD1 3.5Å; Y318-L339 HydrophobicContact CD1-CD1 4.14Å; Y318-L339 HydrophobicContact CE1-CD1 3.71Å; L330-L339 PolarHBondContact O-N 3.02Å; E332-L339 HydrophobicContact CB-CD1 3.79Å; E332-L339 HydrophobicContact CB-CD2 4.31Å; E332-L339 HydrophobicContact CB-CG 3.95Å; E332-L339 HydrophobicContact CG-CD1 4.48Å; R337-L339 HydrophobicContact CB-CD2 4.31Å; R337-L339 PolarHBondContact O-N 2.86Å
340I95.9Very high91.5Very high10 Ų1046.4 Ų46.45%0.05129%0.285CS..EExtended strand (participates in β ladder)trans-135138.1-174-56.1176.5000109.4P41 L79 K329 L330 Y342 S381 R382 A384P41-I340 HydrophobicContact CG-CD1 3.91Å; P41-I340 HydrophobicContact CG-CG1 3.53Å; L79-I340 HydrophobicContact CD1-CD1 4.46Å; K329-I340 CarbonylContact C-O 3.53Å; K329-I340 WeakPolarHBondContact CA-O 3.47Å; L330-I340 HydrophobicContact CB-CB 4.04Å; L330-I340 HydrophobicContact CD2-CD1 3.96Å; L330-I340 HydrophobicContact CD2-CG1 4.41Å; L330-I340 PolarHBondContact N-O 2.85Å; L330-I340 PolarHBondContact O-N 3.2Å; I340-Y342 HydrophobicContact CB-CE2 4.47Å; I340-Y342 HydrophobicContact CG2-CD1 4Å; I340-Y342 HydrophobicContact CG2-CD2 4.42Å; I340-Y342 HydrophobicContact CG2-CE1 3.61Å; I340-Y342 HydrophobicContact CG2-CE2 4.09Å; I340-Y342 HydrophobicContact CG2-CG 4.38Å; I340-S381 WeakPolarHBondContact CD1-O 3.36Å; I340-R382 WeakPolarHBondContact CD1-O 3.32Å; I340-A384 HydrophobicContact CG2-CB 3.6Å
341T96.5Very high91.1Very high52 Ų5246.8 Ų46.832%0.31929%0.287SS..EExtended strand (participates in β ladder)trans-118.3114.3166.7-60.60000108.6A327 V328 K329 T343A327-T341 HydrophobicContact CB-CG2 4.27Å; V328-T341 CarbonylContact O-C 3.54Å; V328-T341 WeakPolarHBondContact O-CA 3.16Å; K329-T341 HydrophobicContact CG-CG2 4.06Å; K329-T341 PolarHBondContact NZ-OG1 3.12Å; T341-T343 HydrophobicContact CG2-CG2 3.75Å
342Y96.6Very high90.9Very high0 Ų050.3 Ų50.30%031%0.311CS..EExtended strand (participates in β ladder)trans-84.4118.3174.2-43.5-89.2000108.9L320 V328 L330 I340 V366 W379 D380 S381 A384L320-Y342 HydrophobicContact CD1-CD2 4.34Å; L320-Y342 HydrophobicContact CD1-CE2 3.75Å; V328-Y342 HydrophobicContact CB-CD2 3.96Å; V328-Y342 HydrophobicContact CG1-CD2 3.79Å; V328-Y342 HydrophobicContact CG1-CE2 4.41Å; V328-Y342 PolarHBondContact N-O 3.32Å; V328-Y342 WeakPolarHBondContact O-CD2 3.29Å; V328-Y342 PolarHBondContact O-N 3.33Å; L330-Y342 HydrophobicContact CB-CE2 4.04Å; I340-Y342 HydrophobicContact CB-CE2 4.47Å; I340-Y342 HydrophobicContact CG2-CD1 4Å; I340-Y342 HydrophobicContact CG2-CD2 4.42Å; I340-Y342 HydrophobicContact CG2-CE1 3.61Å; I340-Y342 HydrophobicContact CG2-CE2 4.09Å; I340-Y342 HydrophobicContact CG2-CG 4.38Å; Y342-V366 HydrophobicContact CD1-CB 4.48Å; Y342-V366 HydrophobicContact CD2-CG1 4.09Å; Y342-V366 HydrophobicContact CE1-CB 4.32Å; Y342-V366 HydrophobicContact CE1-CG2 4.08Å; Y342-V366 HydrophobicContact CE2-CB 4.38Å; Y342-V366 HydrophobicContact CE2-CG1 4.23Å; Y342-V366 HydrophobicContact CE2-CG2 3.89Å; Y342-V366 HydrophobicContact CG-CG1 4.33Å; Y342-W379 HydrophobicContact CD1-CB 3.63Å; Y342-W379 HydrophobicContact CD1-CD2 4.44Å; Y342-W379 AromaticContact CD1-CG 3.94Å; Y342-W379 HydrophobicContact CD1-CG 3.94Å; Y342-W379 HydrophobicContact CE1-CB 4.3Å; Y342-W379 HydrophobicContact CG-CB 4.45Å; Y342-W379 HydrophobicContact CG-CD2 4.45Å; Y342-W379 HydrophobicContact CG-CG 4.38Å; Y342-D380 WeakPolarHBondContact CE1-O 3.15Å; Y342-S381 PolarHBondContact OH-O 3.39Å; Y342-A384 HydrophobicContact CD1-CB 3.51Å; Y342-A384 HydrophobicContact CE1-CB 3.93Å; Y342-A384 HydrophobicContact CG-CB 4.38Å
343T93Very high90.9Very high92 Ų9253 Ų5356%0.56432%0.323SS*.  trans-118.8171.4-173.261.60000111.7T341 W379T341-T343 HydrophobicContact CG2-CG2 3.75Å; T343-W379 WeakPolarHBondContact O-CZ2 3.32Å; T343-W379 PolarHBondContact O-NE1 2.81Å
344G89.6Confident91Very high20 Ų2053.2 Ų53.221%0.20632%0.321CS..  trans99.8-7.1177.400000114.5T347 R386G344-T347 WeakPolarHBondContact O-CG2 3.23Å; G344-R386 PolarHBondContact O-NH2 3.08Å
345A89.8Confident91Very high9 Ų949.1 Ų49.17%0.07429%0.287CS..THydrogen-bonded Turntrans-77.1153.2158.600000110T347 F368 W379A345-T347 VanDerWaalsContact C-N 3.25Å; A345-T347 PolarHBondContact O-N 3.24Å; A345-F368 HydrophobicContact CB-CD1 3.67Å; A345-F368 HydrophobicContact CB-CE1 3.87Å; A345-W379 HydrophobicContact CB-CH2 4.15Å; A345-W379 HydrophobicContact CB-CZ2 4.39Å
346G89.2Confident91.5Very high7 Ų747.5 Ų47.57%0.07228%0.275CS..THydrogen-bonded Turntrans72.4917700000115.8V348 G349 D370G346-V348 VanDerWaalsContact C-N 3.32Å; G346-V348 PolarHBondContact O-N 2.8Å; G346-G349 CarbonylContact C-O 3.45Å; G346-G349 VanDerWaalsContact CA-O 3.22Å; G346-G349 WeakPolarHBondContact CA-O 3.14Å; G346-G349 CarbonylContact O-C 3.57Å; G346-G349 PolarHBondContact O-N 2.83Å; G346-D370 WeakPolarHBondContact CA-OD1 3.46Å; G346-D370 PolarHBondContact N-OD1 2.89Å
347T87.3Confident91.9Very high109 Ų10946.4 Ų46.467%0.66926%0.264SS*.SBendtrans-68.3-29.9-176.952.60000113.3G344 A345G344-T347 WeakPolarHBondContact O-CG2 3.23Å; A345-T347 VanDerWaalsContact C-N 3.25Å; A345-T347 PolarHBondContact O-N 3.24Å
348V86.9Confident92.2Very high111 Ų11143 Ų4367%0.67325%0.253SS*.SBendtrans-87.8-27.1175.6-179.20000111.3G346 A372 T373G346-V348 VanDerWaalsContact C-N 3.32Å; G346-V348 PolarHBondContact O-N 2.8Å; V348-A372 HydrophobicContact CB-CB 4.32Å; V348-A372 HydrophobicContact CG1-CB 4.43Å; V348-T373 HydrophobicContact CB-CG2 4.2Å; V348-T373 HydrophobicContact CG2-CG2 3.96Å
349G86.5Confident92.3Very high23 Ų2341.8 Ų41.824%0.23724%0.242CC..SBendtrans-176.6140.7177.700000111.5G346G346-G349 CarbonylContact C-O 3.45Å; G346-G349 VanDerWaalsContact CA-O 3.22Å; G346-G349 WeakPolarHBondContact CA-O 3.14Å; G346-G349 CarbonylContact O-C 3.57Å; G346-G349 PolarHBondContact O-N 2.83Å
350H86.7Confident92.4Very high139 Ų13941.4 Ų41.464%0.64424%0.24SC*.  trans-69157.5-176.5-60.3-78.8000113.2T352H350-T352 PolarHBondContact O-N 3.05Å
351Q91.3Very high92.2Very high7 Ų742.7 Ų42.73%0.03325%0.246CC..  trans-68.4101.9175.8-58.2-66.389.200111.2K324 S326 S355 F368 P369 E371K324-Q351 VanDerWaalsContact CD-O 3.28Å; K324-Q351 WeakPolarHBondContact CD-O 3.43Å; K324-Q351 PolarHBondContact NZ-O 3.42Å; S326-Q351 WeakPolarHBondContact OG-CG 3.45Å; S326-Q351 PolarHBondContact OG-N 3.33Å; Q351-S355 PolarHBondContact NE2-OG 3.38Å; Q351-F368 HydrophobicContact CG-CE1 4.17Å; Q351-F368 HydrophobicContact CG-CZ 3.98Å; Q351-P369 PolarHBondContact NE2-O 2.8Å; Q351-P369 VanDerWaalsContact NE2-O 3.12Å; Q351-E371 WeakPolarHBondContact CA-OE2 3.44Å
352T92.6Very high92Very high99 Ų9942.1 Ų42.161%0.60724%0.243SC*.  trans-83.2-16.6176.779.20000112.6K324 H350 E371K324-T352 PolarHBondContact NZ-O 3.5Å; H350-T352 PolarHBondContact O-N 3.05Å; T352-E371 PolarHBondContact N-OE1 3.5Å; T352-E371 PolarHBondContact N-OE2 2.83Å; T352-E371 PolarHBondContact OG1-OE1 2.6Å
353H93.7Very high91.9Very high62 Ų6242.8 Ų42.829%0.28725%0.246SC..SBendtrans-112.1167.7173.1-62.489.3000112.8K324 S355 E371K324-H353 PolarHBondContact NZ-O 2.86Å; H353-S355 PolarHBondContact O-N 3.43Å; H353-E371 IonicContact CE1-OE1 3.85Å; H353-E371 IonicContact CG-OE1 3.49Å; H353-E371 PolarHBondContact N-OE2 3.29Å; H353-E371 IonicContact ND1-OE1 3Å; H353-E371 PolarHBondContact ND1-OE1 2.92Å; H353-E371 IonicContact ND1-OE2 3.79Å
354R92.9Very high91.8Very high49 Ų4939.2 Ų39.219%0.18522%0.223CC..  trans-69.7128.5171.3-63.7-179.7-61.6178.68.1107.9R219 N264 C308 R399R219-R354 VanDerWaalsContact CZ-NH1 3.35Å; N264-R354 WeakPolarHBondContact OD1-CD 3.43Å; C308-R354 HydrophobicContact CB-CB 4.39Å; R354-R399 PolarHBondContact O-NH1 3.48Å
355S87.9Confident92Very high9 Ų938.9 Ų38.96%0.06322%0.216CC..  trans-119.3163.6169.9-170.90000109.5C308 S322 Q351 H353 F368 P369C308-S355 VanDerWaalsContact CB-O 3.28Å; C308-S355 WeakPolarHBondContact CB-O 3.22Å; S322-S355 PolarHBondContact OG-O 2.88Å; Q351-S355 PolarHBondContact NE2-OG 3.38Å; H353-S355 PolarHBondContact O-N 3.43Å; S355-F368 WeakPolarHBondContact OG-CE2 3.32Å; S355-P369 WeakPolarHBondContact OG-CG 3.45Å; S355-P369 PolarHBondContact OG-O 3.05Å
356M95.6Very high92.4Very high31 Ų3138.5 Ų38.515%0.15321%0.212CC..  trans-125.7124-177-175.4-179.4-4900109.1M265 V358 P369M265-M356 HydrophobicContact CE-SD 4.39Å; M265-M356 HydrophobicContact SD-CE 3.59Å; M265-M356 VanDerWaalsContact SD-CE 3.59Å; M265-M356 HydrophobicContact SD-CG 4.39Å; M265-M356 HydrophobicContact SD-SD 4.16Å; M356-V358 HydrophobicContact CG-CG1 3.83Å; M356-V358 HydrophobicContact SD-CG1 3.83Å; M356-P369 WeakPolarHBondContact O-CD 3.23Å
357A97.9Very high92.8Very high0 Ų038.3 Ų38.30%021%0.21CC..  trans-85.4140.5162.900000109.6S309 L320 S322 V328 L367 F368S309-A357 PolarHBondContact OG-N 2.74Å; L320-A357 HydrophobicContact CD2-CB 4.03Å; L320-A357 HydrophobicContact CG-CB 4.33Å; S322-A357 PolarHBondContact OG-N 3.39Å; V328-A357 HydrophobicContact CB-CB 4.29Å; V328-A357 HydrophobicContact CG1-CB 3.46Å; V328-A357 VanDerWaalsContact CG1-CB 3.46Å; V328-A357 HydrophobicContact CG2-CB 3.79Å; A357-L367 VanDerWaalsContact CA-O 3.31Å; A357-L367 WeakPolarHBondContact CA-O 3.26Å; A357-F368 HydrophobicContact CB-CB 4.49Å; A357-F368 HydrophobicContact CB-CD2 3.86Å
358V97.9Very high93.3Very high17 Ų1733.1 Ų33.110%0.10318%0.178CC..EExtended strand (participates in β ladder)trans-136.5156.1176.6-56.90000110M356 L367 F401 H403M356-V358 HydrophobicContact CG-CG1 3.83Å; M356-V358 HydrophobicContact SD-CG1 3.83Å; V358-L367 HydrophobicContact CG2-CB 4.12Å; V358-L367 PolarHBondContact N-O 3.16Å; V358-L367 PolarHBondContact O-N 3.23Å; V358-F401 HydrophobicContact CG1-CD1 4.46Å; V358-F401 HydrophobicContact CG2-CD1 3.6Å; V358-F401 HydrophobicContact CG2-CE1 3.39Å; V358-H403 HydrophobicContact CG2-CB 4.06Å
359F97.1Very high93.8Very high17 Ų1727.9 Ų27.98%0.07515%0.146CC..EExtended strand (participates in β ladder)trans-76.1152.6159.7-66.5-69.5000110.3I77 V311 L320 L330 E363 Y365 V366I77-F359 HydrophobicContact CD1-CE1 4.4Å; I77-F359 HydrophobicContact CG2-CE1 4.07Å; I77-F359 HydrophobicContact CG2-CZ 3.98Å; V311-F359 HydrophobicContact CG1-CD2 4.34Å; V311-F359 HydrophobicContact CG1-CE2 4.45Å; L320-F359 HydrophobicContact CB-CD2 4.45Å; L320-F359 HydrophobicContact CB-CE2 3.62Å; L320-F359 HydrophobicContact CB-CZ 3.73Å; L320-F359 HydrophobicContact CD1-CZ 4.28Å; L320-F359 HydrophobicContact CD2-CD1 4.41Å; L320-F359 HydrophobicContact CD2-CD2 4.17Å; L320-F359 HydrophobicContact CD2-CE1 4.3Å; L320-F359 HydrophobicContact CD2-CE2 4.05Å; L320-F359 HydrophobicContact CD2-CG 4.35Å; L320-F359 HydrophobicContact CD2-CZ 4.11Å; L320-F359 HydrophobicContact CG-CE2 4.38Å; L320-F359 HydrophobicContact CG-CZ 4.28Å; L330-F359 HydrophobicContact CD1-CE1 4.41Å; L330-F359 HydrophobicContact CD1-CZ 3.74Å; F359-E363 HydrophobicContact CB-CB 4.15Å; F359-E363 HydrophobicContact CB-CG 3.84Å; F359-E363 HydrophobicContact CD1-CB 4.01Å; F359-E363 HydrophobicContact CD1-CG 4.42Å; F359-E363 HydrophobicContact CD2-CG 4.44Å; F359-E363 HydrophobicContact CG-CB 4.1Å; F359-E363 HydrophobicContact CG-CG 4Å; F359-Y365 WeakPolarHBondContact CA-O 3.21Å; F359-V366 HydrophobicContact CD1-CG2 3.86Å; F359-V366 HydrophobicContact CE1-CG2 3.68Å
360N95.4Very high94.2Very high6 Ų627 Ų273%0.03214%0.136CC..  trans-70.4172160.278-39.8000110.6A89 T362 E363 D364 Y365 L367A89-N360 WeakPolarHBondContact CB-ND2 3.47Å; N360-T362 PolarHBondContact ND2-OG1 2.97Å; N360-T362 PolarHBondContact O-N 2.89Å; N360-E363 PolarHBondContact O-N 3.19Å; N360-E363 VanDerWaalsContact OD1-CA 3.28Å; N360-E363 WeakPolarHBondContact OD1-CA 3.46Å; N360-E363 PolarHBondContact OD1-N 3.27Å; N360-D364 PolarHBondContact OD1-N 3.42Å; N360-Y365 PolarHBondContact N-O 3.17Å; N360-Y365 PolarHBondContact OD1-N 3.13Å; N360-Y365 PolarHBondContact OD1-O 3.3Å; N360-L367 HydrophobicContact CB-CD1 4.2Å
361H92.7Very high94.6Very high38 Ų3821.4 Ų21.418%0.17611%0.11CC..THydrogen-bonded Turntrans-54.8-25.6-177.264.3-61.3000115.8R314 H403 S404R314-H361 PolarHBondContact NH2-O 3.28Å; H361-H403 AromaticContact CG-CE1 3.89Å; H361-H403 PolarHBondContact N-CE1 2.92Å; H361-H403 VanDerWaalsContact N-CE1 3.27Å; H361-H403 PolarHBondContact N-ND1 2.89Å; H361-H403 AromaticContact ND1-CE1 3.38Å; H361-H403 PolarHBondContact ND1-CE1 3.15Å; H361-S404 WeakPolarHBondContact CB-O 3.46Å
362T91.6Very high94.7Very high40 Ų4023.3 Ų23.325%0.24513%0.127CC..THydrogen-bonded Turntrans-101.3-5.417762.40000114.3A89 N360 D364A89-T362 HydrophobicContact CB-CG2 4.11Å; A89-T362 VanDerWaalsContact CB-OG1 3.24Å; A89-T362 WeakPolarHBondContact CB-OG1 3.4Å; N360-T362 PolarHBondContact ND2-OG1 2.97Å; N360-T362 PolarHBondContact O-N 2.89Å; T362-D364 VanDerWaalsContact CB-OD2 3.32Å; T362-D364 WeakPolarHBondContact CB-OD2 3.25Å; T362-D364 PolarHBondContact O-N 3.44Å; T362-D364 VanDerWaalsContact OG1-CG 3.27Å; T362-D364 PolarHBondContact OG1-OD2 3.21Å
363E93.3Very high94.8Very high14 Ų1421.8 Ų21.87%0.06512%0.118CC..SBendtrans60.416.7-172.5-47.1-170.3150.800115.7G76 I77 S313 R314 F359 N360 Y365 S381G76-E363 VanDerWaalsContact CA-OE2 3.25Å; G76-E363 WeakPolarHBondContact CA-OE2 3.47Å; I77-E363 HydrophobicContact CB-CB 4.13Å; I77-E363 HydrophobicContact CG2-CB 4.26Å; I77-E363 PolarHBondContact N-OE2 3.28Å; S313-E363 WeakPolarHBondContact CA-OE1 3.21Å; R314-E363 WeakPolarHBondContact CB-OE1 3.37Å; R314-E363 PolarHBondContact N-OE1 2.97Å; R314-E363 PolarHBondContact N-OE2 2.89Å; F359-E363 HydrophobicContact CB-CB 4.15Å; F359-E363 HydrophobicContact CB-CG 3.84Å; F359-E363 HydrophobicContact CD1-CB 4.01Å; F359-E363 HydrophobicContact CD1-CG 4.42Å; F359-E363 HydrophobicContact CD2-CG 4.44Å; F359-E363 HydrophobicContact CG-CB 4.1Å; F359-E363 HydrophobicContact CG-CG 4Å; N360-E363 PolarHBondContact O-N 3.19Å; N360-E363 VanDerWaalsContact OD1-CA 3.28Å; N360-E363 WeakPolarHBondContact OD1-CA 3.46Å; N360-E363 PolarHBondContact OD1-N 3.27Å; E363-Y365 VanDerWaalsContact C-N 3.33Å; E363-S381 WeakPolarHBondContact O-CB 3.4Å; E363-S381 PolarHBondContact O-OG 3.3Å
364D91.4Very high94.9Very high17 Ų1722 Ų229%0.09112%0.118CC..SBendtrans-73.5-27.1172.2-66.1-40.4000112.6T87 N360 T362 S381 R382T87-D364 HydrophobicContact CG2-CB 3.72Å; N360-D364 PolarHBondContact OD1-N 3.42Å; T362-D364 VanDerWaalsContact CB-OD2 3.32Å; T362-D364 WeakPolarHBondContact CB-OD2 3.25Å; T362-D364 PolarHBondContact O-N 3.44Å; T362-D364 VanDerWaalsContact OG1-CG 3.27Å; T362-D364 PolarHBondContact OG1-OD2 3.21Å; D364-S381 WeakPolarHBondContact O-CB 3.38Å; D364-S381 PolarHBondContact O-N 2.84Å; D364-S381 PolarHBondContact O-OG 3.08Å; D364-R382 IonicContact OD1-CZ 3.46Å; D364-R382 IonicContact OD1-NH1 3.68Å; D364-R382 PolarHBondContact OD1-NH1 2.53Å; D364-R382 IonicContact OD1-NH2 2.96Å
365Y94.9Very high95Very high13 Ų1320.1 Ų20.15%0.05111%0.112CC..EExtended strand (participates in β ladder)trans-125.7140.7-178.8-62.3-64.6000112.1T87 A89 F359 N360 E363 W379 Q387T87-Y365 PolarHBondContact OG1-OH 3.02Å; T87-Y365 VanDerWaalsContact OG1-OH 3.08Å; A89-Y365 HydrophobicContact CB-CD2 4.4Å; A89-Y365 HydrophobicContact CB-CE2 4.33Å; F359-Y365 WeakPolarHBondContact CA-O 3.21Å; N360-Y365 PolarHBondContact N-O 3.17Å; N360-Y365 PolarHBondContact OD1-N 3.13Å; N360-Y365 PolarHBondContact OD1-O 3.3Å; E363-Y365 VanDerWaalsContact C-N 3.33Å; Y365-W379 CarbonylContact C-O 3.59Å; Y365-W379 VanDerWaalsContact CA-O 3.26Å; Y365-W379 WeakPolarHBondContact CA-O 3.25Å; Y365-W379 WeakPolarHBondContact CD1-O 3.27Å; Y365-Q387 HydrophobicContact CD1-CG 4.08Å; Y365-Q387 HydrophobicContact CE1-CG 3.83Å
366V97.7Very high95.4Very high0 Ų019.7 Ų19.70%011%0.109CC..EExtended strand (participates in β ladder)trans-96.7131.1165.6169.70000108.6L320 V328 Y342 F359 C378 W379L320-V366 HydrophobicContact CD1-CG1 4.01Å; L320-V366 HydrophobicContact CD1-CG2 3.89Å; L320-V366 HydrophobicContact CD2-CG1 4.12Å; L320-V366 HydrophobicContact CD2-CG2 4.24Å; V328-V366 HydrophobicContact CG1-CG1 3.82Å; Y342-V366 HydrophobicContact CD1-CB 4.48Å; Y342-V366 HydrophobicContact CD2-CG1 4.09Å; Y342-V366 HydrophobicContact CE1-CB 4.32Å; Y342-V366 HydrophobicContact CE1-CG2 4.08Å; Y342-V366 HydrophobicContact CE2-CB 4.38Å; Y342-V366 HydrophobicContact CE2-CG1 4.23Å; Y342-V366 HydrophobicContact CE2-CG2 3.89Å; Y342-V366 HydrophobicContact CG-CG1 4.33Å; F359-V366 HydrophobicContact CD1-CG2 3.86Å; F359-V366 HydrophobicContact CE1-CG2 3.68Å; V366-C378 WeakPolarHBondContact O-CA 3.41Å; V366-W379 HydrophobicContact CG1-CE3 4.16Å; V366-W379 HydrophobicContact CG1-CZ3 4.49Å; V366-W379 PolarHBondContact N-O 2.94Å; V366-W379 PolarHBondContact O-N 2.9Å
367L98Very high95.5Very high3 Ų318.2 Ų18.22%0.01610%0.102CC..EExtended strand (participates in β ladder)trans-122.1133.7-174.7-56.8178000110.3A92 A357 V358 N360 L376 C377 C378 F401A92-L367 HydrophobicContact CB-CD2 3.78Å; A357-L367 VanDerWaalsContact CA-O 3.31Å; A357-L367 WeakPolarHBondContact CA-O 3.26Å; V358-L367 HydrophobicContact CG2-CB 4.12Å; V358-L367 PolarHBondContact N-O 3.16Å; V358-L367 PolarHBondContact O-N 3.23Å; N360-L367 HydrophobicContact CB-CD1 4.2Å; L367-L376 HydrophobicContact CB-CD1 4.16Å; L367-L376 HydrophobicContact CD2-CD2 4.39Å; L367-C377 WeakPolarHBondContact CA-O 3.2Å; L367-C378 HydrophobicContact CD2-CB 3.82Å; L367-F401 HydrophobicContact CB-CE1 3.89Å; L367-F401 HydrophobicContact CB-CZ 4.24Å; L367-F401 HydrophobicContact CD1-CE1 4.17Å; L367-F401 HydrophobicContact CD1-CZ 4.16Å
368F97.9Very high95.5Very high0 Ų018.2 Ų18.20%010%0.102CC..EExtended strand (participates in β ladder)trans-147.5122.6180-175.1-112.3000111.9V328 A345 Q351 S355 A357 D370 C377 W379V328-F368 HydrophobicContact CG2-CB 3.98Å; V328-F368 HydrophobicContact CG2-CD1 4.19Å; V328-F368 HydrophobicContact CG2-CD2 3.85Å; V328-F368 HydrophobicContact CG2-CE2 4.3Å; V328-F368 HydrophobicContact CG2-CG 3.75Å; A345-F368 HydrophobicContact CB-CD1 3.67Å; A345-F368 HydrophobicContact CB-CE1 3.87Å; Q351-F368 HydrophobicContact CG-CE1 4.17Å; Q351-F368 HydrophobicContact CG-CZ 3.98Å; S355-F368 WeakPolarHBondContact OG-CE2 3.32Å; A357-F368 HydrophobicContact CB-CB 4.49Å; A357-F368 HydrophobicContact CB-CD2 3.86Å; F368-D370 PolarHBondContact O-N 3.43Å; F368-C377 PolarHBondContact N-O 3.03Å; F368-C377 WeakPolarHBondContact O-CB 3.39Å; F368-C377 PolarHBondContact O-N 3Å; F368-W379 HydrophobicContact CB-CH2 3.98Å; F368-W379 HydrophobicContact CB-CZ3 3.66Å
369P97Very high95.4Very high2 Ų217.6 Ų17.61%0.01310%0.098CC..EExtended strand (participates in β ladder)trans-78.3120.5177.630.9-31.5000110.7Q351 S355 M356 S375 L376 L392 I398 F401Q351-P369 PolarHBondContact NE2-O 2.8Å; Q351-P369 VanDerWaalsContact NE2-O 3.12Å; S355-P369 WeakPolarHBondContact OG-CG 3.45Å; S355-P369 PolarHBondContact OG-O 3.05Å; M356-P369 WeakPolarHBondContact O-CD 3.23Å; P369-S375 WeakPolarHBondContact CA-O 3.25Å; P369-L376 HydrophobicContact CB-CD1 4.45Å; P369-L392 HydrophobicContact CB-CD1 3.92Å; P369-I398 HydrophobicContact CB-CB 3.94Å; P369-I398 HydrophobicContact CB-CG1 4.24Å; P369-I398 HydrophobicContact CB-CG2 3.84Å; P369-I398 HydrophobicContact CG-CB 4.33Å; P369-I398 HydrophobicContact CG-CG2 3.87Å; P369-F401 HydrophobicContact CG-CB 3.87Å; P369-F401 HydrophobicContact CG-CD2 4.49Å; P369-F401 HydrophobicContact CG-CG 4.25Å
370D95.4Very high95.2Very high3 Ų318 Ų182%0.01610%0.101CC..  trans-77.9125.4174.6-177.282000110.3G346 F368 A372 T373 K374 S375G346-D370 WeakPolarHBondContact CA-OD1 3.46Å; G346-D370 PolarHBondContact N-OD1 2.89Å; F368-D370 PolarHBondContact O-N 3.43Å; D370-A372 PolarHBondContact OD2-N 2.9Å; D370-T373 WeakPolarHBondContact CB-OG1 3.25Å; D370-T373 VanDerWaalsContact CG-OG1 3.3Å; D370-T373 VanDerWaalsContact OD2-CB 3.28Å; D370-T373 WeakPolarHBondContact OD2-CB 3.18Å; D370-T373 WeakPolarHBondContact OD2-CG2 3.34Å; D370-T373 PolarHBondContact OD2-N 3Å; D370-T373 PolarHBondContact OD2-OG1 3.35Å; D370-K374 WeakPolarHBondContact O-CA 3.42Å; D370-K374 PolarHBondContact O-N 3.39Å; D370-S375 PolarHBondContact N-O 2.8Å
371E94.3Very high95.1Very high23 Ų2317.7 Ų17.711%0.10710%0.099CC..THydrogen-bonded Turntrans-72.6-43.8-171.2-172.2177.7147.300112.4Q351 T352 H353 P397Q351-E371 WeakPolarHBondContact CA-OE2 3.44Å; T352-E371 PolarHBondContact N-OE1 3.5Å; T352-E371 PolarHBondContact N-OE2 2.83Å; T352-E371 PolarHBondContact OG1-OE1 2.6Å; H353-E371 IonicContact CE1-OE1 3.85Å; H353-E371 IonicContact CG-OE1 3.49Å; H353-E371 PolarHBondContact N-OE2 3.29Å; H353-E371 IonicContact ND1-OE1 3Å; H353-E371 PolarHBondContact ND1-OE1 2.92Å; H353-E371 IonicContact ND1-OE2 3.79Å; E371-P397 HydrophobicContact CG-CB 3.74Å
372A93.4Very high95Very high47 Ų4717.6 Ų17.639%0.38810%0.097SC..THydrogen-bonded Turntrans-70-45.5-174.700000111.9V348 D370V348-A372 HydrophobicContact CB-CB 4.32Å; V348-A372 HydrophobicContact CG1-CB 4.43Å; D370-A372 PolarHBondContact OD2-N 2.9Å
373T94.6Very high94.8Very high66 Ų6617.4 Ų17.441%0.40510%0.095SC..THydrogen-bonded Turntrans-87.8-14.3-17965.50000113.2V348 D370 S375V348-T373 HydrophobicContact CB-CG2 4.2Å; V348-T373 HydrophobicContact CG2-CG2 3.96Å; D370-T373 WeakPolarHBondContact CB-OG1 3.25Å; D370-T373 VanDerWaalsContact CG-OG1 3.3Å; D370-T373 VanDerWaalsContact OD2-CB 3.28Å; D370-T373 WeakPolarHBondContact OD2-CB 3.18Å; D370-T373 WeakPolarHBondContact OD2-CG2 3.34Å; D370-T373 PolarHBondContact OD2-N 3Å; D370-T373 PolarHBondContact OD2-OG1 3.35Å; T373-S375 PolarHBondContact O-N 2.93Å; T373-S375 PolarHBondContact OG1-N 2.93Å; T373-S375 PolarHBondContact OG1-OG 3.3Å
374K95.1Very high94.8Very high66 Ų6618 Ų1829%0.28710%0.102SC..  trans55.830.9-174.7-47.5172.8-155.11750111.8D370 L392 H394 N395 I398D370-K374 WeakPolarHBondContact O-CA 3.42Å; D370-K374 PolarHBondContact O-N 3.39Å; K374-L392 VanDerWaalsContact O-CB 3.32Å; K374-L392 WeakPolarHBondContact O-CB 3.49Å; K374-L392 PolarHBondContact O-N 2.94Å; K374-H394 WeakPolarHBondContact CD-O 3.42Å; K374-N395 PolarHBondContact NZ-O 3.47Å; K374-I398 HydrophobicContact CB-CD1 3.89Å; K374-I398 HydrophobicContact CG-CD1 4.42Å
375S95.8Very high94.8Very high10 Ų1021.1 Ų21.17%0.0712%0.119CC..EExtended strand (participates in β ladder)trans-105.6158176.971.30000110.6P369 D370 T373 L390P369-S375 WeakPolarHBondContact CA-O 3.25Å; D370-S375 PolarHBondContact N-O 2.8Å; T373-S375 PolarHBondContact O-N 2.93Å; T373-S375 PolarHBondContact OG1-N 2.93Å; T373-S375 PolarHBondContact OG1-OG 3.3Å; S375-L390 CarbonylContact C-O 3.5Å; S375-L390 VanDerWaalsContact CA-O 3.23Å; S375-L390 WeakPolarHBondContact CA-O 3.46Å; S375-L390 WeakPolarHBondContact CB-O 3.33Å
376L97.2Very high94.8Very high0 Ų026.3 Ų26.30%014%0.139CC..EExtended strand (participates in β ladder)trans-93.6113.1171.8-173.562.3000108.4A92 L367 P369 L390 L392 F401 F410A92-L376 HydrophobicContact CB-CD2 4.05Å; L367-L376 HydrophobicContact CB-CD1 4.16Å; L367-L376 HydrophobicContact CD2-CD2 4.39Å; P369-L376 HydrophobicContact CB-CD1 4.45Å; L376-L390 HydrophobicContact CB-CB 4.17Å; L376-L390 HydrophobicContact CD2-CD2 4.32Å; L376-L390 PolarHBondContact N-O 2.87Å; L376-L390 PolarHBondContact O-N 2.87Å; L376-L392 HydrophobicContact CB-CD1 4.15Å; L376-L392 HydrophobicContact CB-CD2 4.05Å; L376-L392 HydrophobicContact CB-CG 4.07Å; L376-F401 HydrophobicContact CD1-CD2 4.18Å; L376-F401 HydrophobicContact CD1-CE1 4.18Å; L376-F401 HydrophobicContact CD1-CE2 3.54Å; L376-F401 HydrophobicContact CD1-CZ 3.56Å; L376-F401 HydrophobicContact CD2-CE2 3.83Å; L376-F401 HydrophobicContact CD2-CZ 3.68Å; L376-F401 HydrophobicContact CG-CE2 4.32Å; L376-F401 HydrophobicContact CG-CZ 4.29Å; L376-F410 HydrophobicContact CD2-CE1 3.98Å; L376-F410 HydrophobicContact CD2-CE2 4.37Å; L376-F410 HydrophobicContact CD2-CZ 3.83Å
377C96.9Very high94.6Very high1 Ų128.4 Ų28.41%0.00715%0.148CC..EExtended strand (participates in β ladder)trans-73.6142165.6-64.70000109.6L367 F368 W379 L389L367-C377 WeakPolarHBondContact CA-O 3.2Å; F368-C377 PolarHBondContact N-O 3.03Å; F368-C377 WeakPolarHBondContact O-CB 3.39Å; F368-C377 PolarHBondContact O-N 3Å; C377-W379 HydrophobicContact CB-CE3 4.25Å; C377-W379 HydrophobicContact CB-CH2 3.1Å; C377-W379 HydrophobicContact CB-CZ2 3.58Å; C377-W379 HydrophobicContact CB-CZ3 3.48Å; C377-W379 VanDerWaalsContact CB-CZ3 3.48Å; C377-L389 HydrophobicContact CB-CD2 4.2Å
378C97.1Very high94.4Very high0 Ų035.1 Ų35.10%017%0.173CC..EExtended strand (participates in β ladder)trans-138.3133.9-179.3179.60000108.2A92 V366 L367 Q387A92-C378 HydrophobicContact CB-CB 3.84Å; V366-C378 WeakPolarHBondContact O-CA 3.41Å; L367-C378 HydrophobicContact CD2-CB 3.82Å; C378-Q387 HydrophobicContact CB-CB 3.97Å; C378-Q387 WeakPolarHBondContact O-CB 3.28Å; C378-Q387 PolarHBondContact O-N 3.07Å
379W96.3Very high94.2Very high3 Ų338.7 Ų38.71%0.01119%0.192CC..EExtended strand (participates in β ladder)trans-134.1148.1174.7-56-100.1000109.3Y342 T343 A345 Y365 V366 F368 C377 S381 D385Y342-W379 HydrophobicContact CD1-CB 3.63Å; Y342-W379 HydrophobicContact CD1-CD2 4.44Å; Y342-W379 AromaticContact CD1-CG 3.94Å; Y342-W379 HydrophobicContact CD1-CG 3.94Å; Y342-W379 HydrophobicContact CE1-CB 4.3Å; Y342-W379 HydrophobicContact CG-CB 4.45Å; Y342-W379 HydrophobicContact CG-CD2 4.45Å; Y342-W379 HydrophobicContact CG-CG 4.38Å; T343-W379 WeakPolarHBondContact O-CZ2 3.32Å; T343-W379 PolarHBondContact O-NE1 2.81Å; A345-W379 HydrophobicContact CB-CH2 4.15Å; A345-W379 HydrophobicContact CB-CZ2 4.39Å; Y365-W379 CarbonylContact C-O 3.59Å; Y365-W379 VanDerWaalsContact CA-O 3.26Å; Y365-W379 WeakPolarHBondContact CA-O 3.25Å; Y365-W379 WeakPolarHBondContact CD1-O 3.27Å; V366-W379 HydrophobicContact CG1-CE3 4.16Å; V366-W379 HydrophobicContact CG1-CZ3 4.49Å; V366-W379 PolarHBondContact N-O 2.94Å; V366-W379 PolarHBondContact O-N 2.9Å; F368-W379 HydrophobicContact CB-CH2 3.98Å; F368-W379 HydrophobicContact CB-CZ3 3.66Å; C377-W379 HydrophobicContact CB-CE3 4.25Å; C377-W379 HydrophobicContact CB-CH2 3.1Å; C377-W379 HydrophobicContact CB-CZ2 3.58Å; C377-W379 HydrophobicContact CB-CZ3 3.48Å; C377-W379 VanDerWaalsContact CB-CZ3 3.48Å; W379-S381 PolarHBondContact O-N 2.92Å; W379-D385 CarbonylContact C-O 3.45Å; W379-D385 VanDerWaalsContact CA-O 3.27Å; W379-D385 WeakPolarHBondContact CA-O 3.35Å
380D93.2Very high94.2Very high26 Ų2639.5 Ų39.514%0.13920%0.196CC..EExtended strand (participates in β ladder)trans-59.7128.5161.8-179.5-63.6000108.6Y342 R382 N383 A384 D385Y342-D380 WeakPolarHBondContact CE1-O 3.15Å; D380-R382 VanDerWaalsContact C-N 3.26Å; D380-R382 PolarHBondContact O-N 2.96Å; D380-R382 WeakPolarHBondContact OD1-CA 3.38Å; D380-R382 WeakPolarHBondContact OD1-CB 3.32Å; D380-R382 PolarHBondContact OD1-N 3.25Å; D380-N383 VanDerWaalsContact CB-OD1 3.28Å; D380-N383 WeakPolarHBondContact CB-OD1 3.1Å; D380-N383 PolarHBondContact OD1-N 2.89Å; D380-N383 PolarHBondContact OD1-OD1 2.83Å; D380-A384 WeakPolarHBondContact O-CA 3.32Å; D380-A384 PolarHBondContact O-N 2.77Å; D380-D385 HydrophobicContact CB-CB 4.2Å; D380-D385 PolarHBondContact N-O 3.02Å
381S93.9Very high94.2Very high0 Ų042.5 Ų42.50%022%0.217CC..THydrogen-bonded Turntrans-68.6-24.6-171.871.30000112.9I77 I340 Y342 E363 D364 W379I77-S381 WeakPolarHBondContact CD1-O 3.34Å; I340-S381 WeakPolarHBondContact CD1-O 3.36Å; Y342-S381 PolarHBondContact OH-O 3.39Å; E363-S381 WeakPolarHBondContact O-CB 3.4Å; E363-S381 PolarHBondContact O-OG 3.3Å; D364-S381 WeakPolarHBondContact O-CB 3.38Å; D364-S381 PolarHBondContact O-N 2.84Å; D364-S381 PolarHBondContact O-OG 3.08Å; W379-S381 PolarHBondContact O-N 2.92Å
382R90.2Very high94.4Very high35 Ų3541.4 Ų41.413%0.13221%0.212CC..THydrogen-bonded Turntrans-91-26-171.7-62.6178171.378.7-0.5113.6G40 I77 L79 I340 D364 D380G40-R382 WeakPolarHBondContact CA-O 3.17Å; I77-R382 HydrophobicContact CG1-CG 4.43Å; L79-R382 HydrophobicContact CD2-CB 3.97Å; L79-R382 HydrophobicContact CD2-CG 4.01Å; I340-R382 WeakPolarHBondContact CD1-O 3.32Å; D364-R382 IonicContact OD1-CZ 3.46Å; D364-R382 IonicContact OD1-NH1 3.68Å; D364-R382 PolarHBondContact OD1-NH1 2.53Å; D364-R382 IonicContact OD1-NH2 2.96Å; D380-R382 VanDerWaalsContact C-N 3.26Å; D380-R382 PolarHBondContact O-N 2.96Å; D380-R382 WeakPolarHBondContact OD1-CA 3.38Å; D380-R382 WeakPolarHBondContact OD1-CB 3.32Å; D380-R382 PolarHBondContact OD1-N 3.25Å
383N88.3Confident94.4Very high37 Ų3743.2 Ų43.220%0.19822%0.215CC..THydrogen-bonded Turntrans-134.3-0.8-174.166.913.8000114.5A38 D380 D385A38-N383 WeakPolarHBondContact CB-ND2 3.44Å; D380-N383 VanDerWaalsContact CB-OD1 3.28Å; D380-N383 WeakPolarHBondContact CB-OD1 3.1Å; D380-N383 PolarHBondContact OD1-N 2.89Å; D380-N383 PolarHBondContact OD1-OD1 2.83Å; N383-D385 VanDerWaalsContact CG-CG 3.46Å; N383-D385 PolarHBondContact ND2-OD2 2.85Å; N383-D385 PolarHBondContact O-N 2.93Å; N383-D385 WeakPolarHBondContact OD1-CB 3.42Å; N383-D385 PolarHBondContact OD1-N 3.4Å; N383-D385 PolarHBondContact OD1-OD2 3.24Å
384A92.8Very high94.6Very high26 Ų2640.3 Ų40.322%0.21520%0.197CC..  trans61.920.5-175.500000115.5I340 Y342 D380 R386I340-A384 HydrophobicContact CG2-CB 3.6Å; Y342-A384 HydrophobicContact CD1-CB 3.51Å; Y342-A384 HydrophobicContact CE1-CB 3.93Å; Y342-A384 HydrophobicContact CG-CB 4.38Å; D380-A384 WeakPolarHBondContact O-CA 3.32Å; D380-A384 PolarHBondContact O-N 2.77Å; A384-R386 PolarHBondContact O-N 2.94Å; A384-R386 VanDerWaalsContact O-N 3.17Å
385D91.2Very high94.6Very high83 Ų8343.3 Ų43.344%0.44422%0.216SC..PPolyproline II helixtrans-61.4120.2172.3-76-18.6000109.4W379 D380 N383 Q387W379-D385 CarbonylContact C-O 3.45Å; W379-D385 VanDerWaalsContact CA-O 3.27Å; W379-D385 WeakPolarHBondContact CA-O 3.35Å; D380-D385 HydrophobicContact CB-CB 4.2Å; D380-D385 PolarHBondContact N-O 3.02Å; N383-D385 VanDerWaalsContact CG-CG 3.46Å; N383-D385 PolarHBondContact ND2-OD2 2.85Å; N383-D385 PolarHBondContact O-N 2.93Å; N383-D385 WeakPolarHBondContact OD1-CB 3.42Å; N383-D385 PolarHBondContact OD1-N 3.4Å; N383-D385 PolarHBondContact OD1-OD2 3.24Å; D385-Q387 PolarHBondContact O-N 3.28Å; D385-Q387 PolarHBondContact O-NE2 2.71Å
386R93.6Very high94.6Very high122 Ų12243.3 Ų43.346%0.4622%0.218SC..BIsolated β-bridgetrans-74.2126-176-166.2172.6-169.6-153.26.9110.5G344 A384G344-R386 PolarHBondContact O-NH2 3.08Å; A384-R386 PolarHBondContact O-N 2.94Å; A384-R386 VanDerWaalsContact O-N 3.17Å
387Q94.2Very high94.5Very high43 Ų4344.8 Ų44.820%0.20123%0.228CC..PPolyproline II helixtrans-93.7172.8177.3-52.1-55.7-45.700110.8Y365 C378 D385 L389Y365-Q387 HydrophobicContact CD1-CG 4.08Å; Y365-Q387 HydrophobicContact CE1-CG 3.83Å; C378-Q387 HydrophobicContact CB-CB 3.97Å; C378-Q387 WeakPolarHBondContact O-CB 3.28Å; C378-Q387 PolarHBondContact O-N 3.07Å; D385-Q387 PolarHBondContact O-N 3.28Å; D385-Q387 PolarHBondContact O-NE2 2.71Å; Q387-L389 PolarHBondContact O-N 2.9Å
388R94.3Very high94.5Very high145 Ų14545 Ų4555%0.54723%0.229SC..PPolyproline II helixtrans-62.3135.7178.3-176.5169.855.71366.7111.1A93A93-R388 HydrophobicContact CB-CB 3.79Å; A93-R388 HydrophobicContact CB-CG 3.78Å; A93-R388 VanDerWaalsContact CB-CZ 3.5Å; A93-R388 PolarHBondContact O-NH2 2.96Å
389L94Very high94.5Very high75 Ų7546.3 Ų46.339%0.39323%0.234SC..PPolyproline II helixtrans-68.7145.4175.5-63.3176.9000111.2C377 Q387C377-L389 HydrophobicContact CB-CD2 4.2Å; Q387-L389 PolarHBondContact O-N 2.9Å
390L96.4Very high94.5Very high18 Ų1846.8 Ų46.89%0.09424%0.237CC..EExtended strand (participates in β ladder)trans-109.8125.6168.8174.371.6000109.8A92 S375 L376 L392 F410 W422A92-L390 WeakPolarHBondContact O-CD2 3.21Å; S375-L390 CarbonylContact C-O 3.5Å; S375-L390 VanDerWaalsContact CA-O 3.23Å; S375-L390 WeakPolarHBondContact CA-O 3.46Å; S375-L390 WeakPolarHBondContact CB-O 3.33Å; L376-L390 HydrophobicContact CB-CB 4.17Å; L376-L390 HydrophobicContact CD2-CD2 4.32Å; L376-L390 PolarHBondContact N-O 2.87Å; L376-L390 PolarHBondContact O-N 2.87Å; L390-L392 HydrophobicContact CD2-CD2 4.26Å; L390-L392 PolarHBondContact O-N 2.67Å; L390-F410 HydrophobicContact CD2-CE1 4.2Å; L390-F410 HydrophobicContact CD2-CZ 3.66Å; L390-W422 HydrophobicContact CD1-CZ3 4.14Å; L390-W422 HydrophobicContact CD2-CE3 3.9Å; L390-W422 HydrophobicContact CD2-CZ3 3.95Å; L390-W422 HydrophobicContact CG-CZ3 4.24Å
391S96.3Very high94.7Very high66 Ų6645.6 Ų45.646%0.46223%0.23SC..EExtended strand (participates in β ladder)trans-70.1122.4169.6176.40000110.2N393 W422S391-N393 PolarHBondContact O-N 3.34Å; S391-N393 PolarHBondContact OG-N 2.94Å; S391-N393 PolarHBondContact OG-OD1 3.12Å; S391-W422 VanDerWaalsContact O-CH2 3.25Å; S391-W422 WeakPolarHBondContact O-CH2 3.18Å
392L96.9Very high94.9Very high0 Ų046.3 Ų46.30%024%0.235CC..  trans-82.30.3178.3-64.1171.7000113.1P369 K374 L376 L390 H394 I398 F410 R420 W422P369-L392 HydrophobicContact CB-CD1 3.92Å; K374-L392 VanDerWaalsContact O-CB 3.32Å; K374-L392 WeakPolarHBondContact O-CB 3.49Å; K374-L392 PolarHBondContact O-N 2.94Å; L376-L392 HydrophobicContact CB-CD1 4.15Å; L376-L392 HydrophobicContact CB-CD2 4.05Å; L376-L392 HydrophobicContact CB-CG 4.07Å; L390-L392 HydrophobicContact CD2-CD2 4.26Å; L390-L392 PolarHBondContact O-N 2.67Å; L392-H394 PolarHBondContact O-CD2 3.47Å; L392-H394 PolarHBondContact O-N 3.34Å; L392-I398 HydrophobicContact CD1-CD1 3.98Å; L392-I398 HydrophobicContact CD1-CG1 3.79Å; L392-F410 HydrophobicContact CD2-CE2 3.78Å; L392-F410 HydrophobicContact CD2-CZ 4.02Å; L392-R420 WeakPolarHBondContact O-CD 3.47Å; L392-W422 HydrophobicContact CB-CZ2 4.15Å; L392-W422 HydrophobicContact CD2-CH2 4.38Å; L392-W422 HydrophobicContact CD2-CZ2 3.85Å; L392-W422 VanDerWaalsContact O-CZ2 3.25Å; L392-W422 WeakPolarHBondContact O-CZ2 3.29Å
393N94.9Very high95.3Very high85 Ų8545.6 Ų45.646%0.45523%0.233SC..  trans51.425172.9-59.5-33.8000114.5S391 R420S391-N393 PolarHBondContact O-N 3.34Å; S391-N393 PolarHBondContact OG-N 2.94Å; S391-N393 PolarHBondContact OG-OD1 3.12Å; N393-R420 PolarHBondContact O-NE 3.44Å; N393-R420 PolarHBondContact O-NH2 2.96Å
394H97.1Very high95.7Very high6 Ų644 Ų443%0.02822%0.224CC..  trans-86147.6173.7-82.1-71.1000110.3K374 L392 S412 S414 D416 R418K374-H394 WeakPolarHBondContact CD-O 3.42Å; L392-H394 PolarHBondContact O-CD2 3.47Å; L392-H394 PolarHBondContact O-N 3.34Å; H394-S412 PolarHBondContact NE2-O 3.11Å; H394-S412 PolarHBondContact NE2-OG 2.96Å; H394-S414 WeakPolarHBondContact ND1-CB 3.16Å; H394-D416 VanDerWaalsContact CA-OD2 3.32Å; H394-D416 WeakPolarHBondContact CA-OD2 3.3Å; H394-D416 IonicContact CE1-OD1 2.71Å; H394-D416 IonicContact CG-OD2 2.81Å; H394-D416 IonicContact ND1-OD1 3.7Å; H394-D416 PolarHBondContact ND1-OD1 2.92Å; H394-D416 VanDerWaalsContact ND1-OD1 3.16Å; H394-D416 IonicContact ND1-OD2 3.76Å; H394-D416 PolarHBondContact ND1-OD2 2.84Å; H394-R418 PolarHBondContact CE1-O 2.99Å
395N96.2Very high95.8Very high129 Ų12945 Ų4569%0.6923%0.229SC*.SBendtrans-90.1-9.5176.7-73.6-23.8000112.8K374 D416K374-N395 PolarHBondContact NZ-O 3.47Å; N395-D416 HydrophobicContact CB-CB 4.04Å; N395-D416 PolarHBondContact N-OD2 3.1Å
396G95.5Very high95.9Very high10 Ų1044.4 Ų44.410%0.10323%0.229CC..SBendtrans-129173.9175.900000112.3S414G396-S414 VanDerWaalsContact C-OG 3.23Å; G396-S414 PolarHBondContact O-OG 2.87Å
397P95.2Very high95.9Very high31 Ų3140.9 Ų40.920%0.20122%0.221CC..  trans-58.4145.2175.826.4-36.3000111.3E371 S414 D415E371-P397 HydrophobicContact CG-CB 3.74Å; P397-S414 VanDerWaalsContact O-CA 3.32Å; P397-S414 WeakPolarHBondContact O-CA 3.47Å; P397-S414 WeakPolarHBondContact O-CB 3.22Å; P397-S414 PolarHBondContact O-OG 3.49Å; P397-D415 HydrophobicContact CG-CB 4Å; P397-D415 WeakPolarHBondContact CG-OD2 3.31Å; P397-D415 PolarHBondContact O-N 3.22Å; P397-D415 VanDerWaalsContact O-N 3.16Å
398I97.2Very high95.9Very high6 Ų639.5 Ų39.53%0.03122%0.217CC..EExtended strand (participates in β ladder)trans-78.3126.8174.1-63.282.3000107.8P369 K374 L392 C400 F401 C413P369-I398 HydrophobicContact CB-CB 3.94Å; P369-I398 HydrophobicContact CB-CG1 4.24Å; P369-I398 HydrophobicContact CB-CG2 3.84Å; P369-I398 HydrophobicContact CG-CB 4.33Å; P369-I398 HydrophobicContact CG-CG2 3.87Å; K374-I398 HydrophobicContact CB-CD1 3.89Å; K374-I398 HydrophobicContact CG-CD1 4.42Å; L392-I398 HydrophobicContact CD1-CD1 3.98Å; L392-I398 HydrophobicContact CD1-CG1 3.79Å; I398-C400 WeakPolarHBondContact CG2-O 3.32Å; I398-F401 HydrophobicContact CG2-CB 4.49Å; I398-C413 CarbonylContact C-O 3.54Å
399R96.9Very high96Very high27 Ų2732.6 Ų32.610%0.10219%0.191CC..EExtended strand (participates in β ladder)trans-108.8-22.9-173.4-60.8-61.2-6792.415.4113.8R354 C413 D415R354-R399 PolarHBondContact O-NH1 3.48Å; R399-C413 PolarHBondContact N-O 2.64Å; R399-D415 WeakPolarHBondContact CD-OD2 3.37Å; R399-D415 HydrophobicContact CG-CB 4.43Å; R399-D415 VanDerWaalsContact CG-OD1 3.3Å; R399-D415 WeakPolarHBondContact CG-OD1 3.07Å; R399-D415 IonicContact NE-OD2 3.91Å
400C97.1Very high96.2Very high12 Ų1229 Ų298%0.08117%0.172CC..EExtended strand (participates in β ladder)trans-149.2142.8172.5-178.80000109.3A110 I398 C413A110-C400 PolarHBondContact N-SG 3.33Å; I398-C400 WeakPolarHBondContact CG2-O 3.32Å; C400-C413 HydrophobicContact CB-CB 3.98Å; C400-C413 PolarHBondContact N-O 2.67Å; C400-C413 PolarHBondContact O-N 3.01Å
401F97.3Very high96.3Very high1 Ų128.2 Ų28.20%0.00417%0.168CC..EExtended strand (participates in β ladder)trans-142.1126.5178.1-178.7-88.5000107.8V358 L367 P369 L376 I398 F410 M411V358-F401 HydrophobicContact CG1-CD1 4.46Å; V358-F401 HydrophobicContact CG2-CD1 3.6Å; V358-F401 HydrophobicContact CG2-CE1 3.39Å; L367-F401 HydrophobicContact CB-CE1 3.89Å; L367-F401 HydrophobicContact CB-CZ 4.24Å; L367-F401 HydrophobicContact CD1-CE1 4.17Å; L367-F401 HydrophobicContact CD1-CZ 4.16Å; P369-F401 HydrophobicContact CG-CB 3.87Å; P369-F401 HydrophobicContact CG-CD2 4.49Å; P369-F401 HydrophobicContact CG-CG 4.25Å; L376-F401 HydrophobicContact CD1-CD2 4.18Å; L376-F401 HydrophobicContact CD1-CE1 4.18Å; L376-F401 HydrophobicContact CD1-CE2 3.54Å; L376-F401 HydrophobicContact CD1-CZ 3.56Å; L376-F401 HydrophobicContact CD2-CE2 3.83Å; L376-F401 HydrophobicContact CD2-CZ 3.68Å; L376-F401 HydrophobicContact CG-CE2 4.32Å; L376-F401 HydrophobicContact CG-CZ 4.29Å; I398-F401 HydrophobicContact CG2-CB 4.49Å; F401-F410 HydrophobicContact CD2-CD2 4.14Å; F401-F410 HydrophobicContact CD2-CE2 4.45Å; F401-F410 HydrophobicContact CE2-CB 4.42Å; F401-F410 AromaticContact CE2-CD2 3.26Å; F401-F410 HydrophobicContact CE2-CD2 3.26Å; F401-F410 AromaticContact CE2-CE2 3.48Å; F401-F410 HydrophobicContact CE2-CE2 3.48Å; F401-F410 VanDerWaalsContact CE2-CE2 3.48Å; F401-F410 AromaticContact CE2-CG 3.86Å; F401-F410 HydrophobicContact CE2-CG 3.86Å; F401-F410 HydrophobicContact CE2-CZ 4.23Å; F401-F410 HydrophobicContact CZ-CB 4.05Å; F401-F410 HydrophobicContact CZ-CD1 4.2Å; F401-F410 AromaticContact CZ-CD2 3.65Å; F401-F410 HydrophobicContact CZ-CD2 3.65Å; F401-F410 HydrophobicContact CZ-CE2 4.08Å; F401-F410 AromaticContact CZ-CG 3.72Å; F401-F410 HydrophobicContact CZ-CG 3.72Å; F401-M411 WeakPolarHBondContact CA-O 3.23Å
402V98.1Very high96.4Very high15 Ų1525.1 Ų25.19%0.09115%0.146CC..EExtended strand (participates in β ladder)trans-137.1137.9178.2-66.30000110A110 F112 F410 M411A110-V402 HydrophobicContact CB-CG2 3.67Å; A110-V402 WeakPolarHBondContact O-CG1 3.23Å; F112-V402 HydrophobicContact CD2-CB 4.39Å; F112-V402 HydrophobicContact CD2-CG2 3.85Å; F112-V402 HydrophobicContact CE2-CG2 3.91Å; V402-F410 CarbonylContact O-C 3.56Å; V402-F410 VanDerWaalsContact O-CA 3.29Å; V402-F410 WeakPolarHBondContact O-CA 3.28Å; V402-F410 VanDerWaalsContact O-CB 3.23Å; V402-F410 WeakPolarHBondContact O-CB 3.34Å; V402-M411 HydrophobicContact CG2-CB 3.91Å; V402-M411 PolarHBondContact N-O 3.28Å; V402-M411 PolarHBondContact O-N 3.18Å
403H97.8Very high96.4Very high21 Ų2125.1 Ų25.110%0.09715%0.146CC..EExtended strand (participates in β ladder)trans-98145.6174.4-163.2-73.8000109.9Y95 V358 H361 T407 A409 F410Y95-H403 PolarHBondContact OH-NE2 3.11Å; V358-H403 HydrophobicContact CG2-CB 4.06Å; H361-H403 AromaticContact CG-CE1 3.89Å; H361-H403 PolarHBondContact N-CE1 2.92Å; H361-H403 VanDerWaalsContact N-CE1 3.27Å; H361-H403 PolarHBondContact N-ND1 2.89Å; H361-H403 AromaticContact ND1-CE1 3.38Å; H361-H403 PolarHBondContact ND1-CE1 3.15Å; H403-T407 PolarHBondContact CE1-O 2.97Å; H403-A409 PolarHBondContact CE1-O 3.12Å; H403-A409 PolarHBondContact ND1-O 3.41Å; H403-F410 HydrophobicContact CB-CB 4.39Å
404S97.2Very high96.6Very high2 Ų221 Ų211%0.01412%0.124CC..  trans-59.8138.1171.5168.90000109.9H361 T406 T407 A409H361-S404 WeakPolarHBondContact CB-O 3.46Å; S404-T406 PolarHBondContact O-N 3.14Å; S404-T406 PolarHBondContact OG-N 3.04Å; S404-T406 PolarHBondContact OG-OG1 3.21Å; S404-T407 WeakPolarHBondContact CB-O 3.42Å; S404-T407 WeakPolarHBondContact CB-OG1 3.46Å; S404-T407 PolarHBondContact OG-N 3.12Å; S404-T407 PolarHBondContact OG-OG1 3.42Å; S404-A409 WeakPolarHBondContact CB-O 3.19Å; S404-A409 PolarHBondContact N-O 3.22Å
405P94.9Very high96.6Very high47 Ų4722.8 Ų22.831%0.30513%0.134SC..SBendtrans-73.5-14.5179.128.2-33.5000113.7N113 R314N113-P405 WeakPolarHBondContact O-CG 3.21Å; R314-P405 PolarHBondContact NH2-O 3Å
406T93.2Very high96.7Very high72 Ų7218 Ų1844%0.44211%0.108SC..SBendtrans-125.7-20-167.853.10000114.2T115 S404T115-T406 WeakPolarHBondContact O-CG2 3.5Å; T115-T406 PolarHBondContact O-OG1 3.48Å; S404-T406 PolarHBondContact O-N 3.14Å; S404-T406 PolarHBondContact OG-N 3.04Å; S404-T406 PolarHBondContact OG-OG1 3.21Å
407T92.6Very high96.9Very high48 Ų4820.3 Ų20.329%0.29412%0.118SC..SBendtrans-138.2160.8-171560000112.1H403 S404 A409H403-T407 PolarHBondContact CE1-O 2.97Å; S404-T407 WeakPolarHBondContact CB-O 3.42Å; S404-T407 WeakPolarHBondContact CB-OG1 3.46Å; S404-T407 PolarHBondContact OG-N 3.12Å; S404-T407 PolarHBondContact OG-OG1 3.42Å; T407-A409 PolarHBondContact O-N 2.61Å
408A94.5Very high97Very high14 Ų1423.8 Ų23.812%0.11613%0.127CC..SBendtrans-71.665.1172.600000111.5P90 Y95 Y423 K424P90-A408 HydrophobicContact CG-CB 3.73Å; Y95-A408 HydrophobicContact CE1-CB 4.25Å; Y95-A408 WeakPolarHBondContact CE1-O 3.36Å; Y95-A408 WeakPolarHBondContact OH-CA 3.44Å; Y95-A408 WeakPolarHBondContact OH-CB 3.34Å; A408-Y423 WeakPolarHBondContact O-CD2 3.48Å; A408-K424 HydrophobicContact CB-CB 4.17Å; A408-K424 PolarHBondContact O-N 2.82Å; A408-K424 VanDerWaalsContact O-N 3.11Å
409A96.3Very high97.1Very high0 Ų023.5 Ų23.50%013%0.126CC..EExtended strand (participates in β ladder)trans-140.7150.4-179.600000111.1H403 S404 T407 F421 W422 Y423H403-A409 PolarHBondContact CE1-O 3.12Å; H403-A409 PolarHBondContact ND1-O 3.41Å; S404-A409 WeakPolarHBondContact CB-O 3.19Å; S404-A409 PolarHBondContact N-O 3.22Å; T407-A409 PolarHBondContact O-N 2.61Å; A409-F421 HydrophobicContact CB-CE2 3.72Å; A409-F421 HydrophobicContact CB-CZ 3.72Å; A409-W422 CarbonylContact C-O 3.58Å; A409-W422 WeakPolarHBondContact CA-O 3.39Å; A409-Y423 HydrophobicContact CB-CD2 3.84Å
410F98Very high97.2Very high0 Ų023.6 Ų23.60%013%0.126CC..EExtended strand (participates in β ladder)trans-148.4164.217265.9-101.5000112.1Y95 L376 L390 L392 F401 V402 H403 W422Y95-F410 AromaticContact CD1-CD1 3.46Å; Y95-F410 HydrophobicContact CD1-CD1 3.46Å; Y95-F410 VanDerWaalsContact CD1-CD1 3.46Å; Y95-F410 AromaticContact CD1-CE1 3.35Å; Y95-F410 HydrophobicContact CD1-CE1 3.35Å; Y95-F410 AromaticContact CE1-CD1 3.63Å; Y95-F410 HydrophobicContact CE1-CD1 3.63Å; Y95-F410 AromaticContact CE1-CE1 3.94Å; Y95-F410 HydrophobicContact CE1-CE1 3.94Å; Y95-F410 HydrophobicContact CG-CD1 4.24Å; Y95-F410 AromaticContact CG-CE1 3.68Å; Y95-F410 HydrophobicContact CG-CE1 3.68Å; L376-F410 HydrophobicContact CD2-CE1 3.98Å; L376-F410 HydrophobicContact CD2-CE2 4.37Å; L376-F410 HydrophobicContact CD2-CZ 3.83Å; L390-F410 HydrophobicContact CD2-CE1 4.2Å; L390-F410 HydrophobicContact CD2-CZ 3.66Å; L392-F410 HydrophobicContact CD2-CE2 3.78Å; L392-F410 HydrophobicContact CD2-CZ 4.02Å; F401-F410 HydrophobicContact CD2-CD2 4.14Å; F401-F410 HydrophobicContact CD2-CE2 4.45Å; F401-F410 HydrophobicContact CE2-CB 4.42Å; F401-F410 AromaticContact CE2-CD2 3.26Å; F401-F410 HydrophobicContact CE2-CD2 3.26Å; F401-F410 AromaticContact CE2-CE2 3.48Å; F401-F410 HydrophobicContact CE2-CE2 3.48Å; F401-F410 VanDerWaalsContact CE2-CE2 3.48Å; F401-F410 AromaticContact CE2-CG 3.86Å; F401-F410 HydrophobicContact CE2-CG 3.86Å; F401-F410 HydrophobicContact CE2-CZ 4.23Å; F401-F410 HydrophobicContact CZ-CB 4.05Å; F401-F410 HydrophobicContact CZ-CD1 4.2Å; F401-F410 AromaticContact CZ-CD2 3.65Å; F401-F410 HydrophobicContact CZ-CD2 3.65Å; F401-F410 HydrophobicContact CZ-CE2 4.08Å; F401-F410 AromaticContact CZ-CG 3.72Å; F401-F410 HydrophobicContact CZ-CG 3.72Å; V402-F410 CarbonylContact O-C 3.56Å; V402-F410 VanDerWaalsContact O-CA 3.29Å; V402-F410 WeakPolarHBondContact O-CA 3.28Å; V402-F410 VanDerWaalsContact O-CB 3.23Å; V402-F410 WeakPolarHBondContact O-CB 3.34Å; H403-F410 HydrophobicContact CB-CB 4.39Å; F410-W422 HydrophobicContact CD1-CB 3.94Å; F410-W422 HydrophobicContact CD2-CB 3.8Å; F410-W422 AromaticContact CD2-CD1 3.5Å; F410-W422 VanDerWaalsContact CD2-CD1 3.5Å; F410-W422 AromaticContact CD2-CG 3.78Å; F410-W422 HydrophobicContact CD2-CG 3.78Å; F410-W422 HydrophobicContact CE1-CB 3.62Å; F410-W422 HydrophobicContact CE1-CG 4.09Å; F410-W422 HydrophobicContact CE2-CB 3.48Å; F410-W422 VanDerWaalsContact CE2-CB 3.48Å; F410-W422 AromaticContact CE2-CD1 3.04Å; F410-W422 AromaticContact CE2-CD2 3.73Å; F410-W422 HydrophobicContact CE2-CD2 3.73Å; F410-W422 AromaticContact CE2-CE2 4Å; F410-W422 AromaticContact CE2-CG 3.13Å; F410-W422 HydrophobicContact CE2-CG 3.13Å; F410-W422 AromaticContact CE2-NE1 3.55Å; F410-W422 HydrophobicContact CG-CB 4.02Å; F410-W422 HydrophobicContact CG-CG 4.48Å; F410-W422 HydrophobicContact CZ-CB 3.36Å; F410-W422 AromaticContact CZ-CD1 3.74Å; F410-W422 AromaticContact CZ-CD2 3.66Å; F410-W422 HydrophobicContact CZ-CD2 3.66Å; F410-W422 HydrophobicContact CZ-CE3 4.16Å; F410-W422 AromaticContact CZ-CG 3.3Å; F410-W422 HydrophobicContact CZ-CG 3.3Å; F410-W422 PolarHBondContact N-O 3.49Å; F410-W422 PolarHBondContact O-N 3.29Å
411M98.4Very high97.2Very high1 Ų123 Ų231%0.00512%0.122CC..EExtended strand (participates in β ladder)trans-121.7126.4176.2-177.567.772.700109.6A110 F112 V119 T121 M136 F401 V402 A419 R420 F421A110-M411 HydrophobicContact CB-CG 4.08Å; F112-M411 HydrophobicContact CE2-CB 4.07Å; F112-M411 HydrophobicContact CZ-CB 4.29Å; V119-M411 HydrophobicContact CB-CE 4.31Å; V119-M411 HydrophobicContact CG1-CE 3.46Å; V119-M411 VanDerWaalsContact CG1-CE 3.46Å; V119-M411 HydrophobicContact CG2-CB 4.04Å; V119-M411 HydrophobicContact CG2-CE 3.9Å; V119-M411 HydrophobicContact CG2-CG 4.1Å; T121-M411 HydrophobicContact CG2-CE 4.49Å; T121-M411 HydrophobicContact CG2-CG 4.26Å; T121-M411 HydrophobicContact CG2-SD 4.43Å; M136-M411 HydrophobicContact CE-CE 4.45Å; M136-M411 HydrophobicContact SD-CE 4.31Å; F401-M411 WeakPolarHBondContact CA-O 3.23Å; V402-M411 HydrophobicContact CG2-CB 3.91Å; V402-M411 PolarHBondContact N-O 3.28Å; V402-M411 PolarHBondContact O-N 3.18Å; M411-A419 HydrophobicContact CG-CB 4.46Å; M411-A419 HydrophobicContact SD-CB 3.73Å; M411-R420 WeakPolarHBondContact CA-O 3.43Å; M411-F421 HydrophobicContact CE-CB 3.76Å; M411-F421 HydrophobicContact CE-CD2 4.13Å; M411-F421 HydrophobicContact CE-CG 4.4Å; M411-F421 HydrophobicContact SD-CB 4.28Å
412S98.4Very high97.2Very high0 Ų023.2 Ų23.20%012%0.123CC..EExtended strand (participates in β ladder)trans-110.7134173640000110.7H394 A419 R420 W422H394-S412 PolarHBondContact NE2-O 3.11Å; H394-S412 PolarHBondContact NE2-OG 2.96Å; S412-A419 CarbonylContact O-C 3.52Å; S412-A419 WeakPolarHBondContact O-CA 3.45Å; S412-R420 PolarHBondContact N-O 3.25Å; S412-R420 PolarHBondContact O-N 3.44Å; S412-W422 PolarHBondContact OG-NE1 3.24Å
413C98.4Very high97.1Very high0 Ų024.9 Ų24.90%013%0.128CC..EExtended strand (participates in β ladder)trans-121.2137.1-179.3-62.40000110.1C107 I398 R399 C400C107-C413 HydrophobicContact CB-CB 3.77Å; C107-C413 VanDerWaalsContact SG-CB 3.59Å; C107-C413 PolarHBondContact SG-SG 3.25Å; I398-C413 CarbonylContact C-O 3.54Å; R399-C413 PolarHBondContact N-O 2.64Å; C400-C413 HydrophobicContact CB-CB 3.98Å; C400-C413 PolarHBondContact N-O 2.67Å; C400-C413 PolarHBondContact O-N 3.01Å
414S98.1Very high96.8Very high0 Ų026.7 Ų26.70%014%0.135CC..EExtended strand (participates in β ladder)trans-136.1162.4-171.9175.30000113.4C107 H394 G396 P397 D416 N417 R418C107-S414 PolarHBondContact N-O 2.96Å; H394-S414 WeakPolarHBondContact ND1-CB 3.16Å; G396-S414 VanDerWaalsContact C-OG 3.23Å; G396-S414 PolarHBondContact O-OG 2.87Å; P397-S414 VanDerWaalsContact O-CA 3.32Å; P397-S414 WeakPolarHBondContact O-CA 3.47Å; P397-S414 WeakPolarHBondContact O-CB 3.22Å; P397-S414 PolarHBondContact O-OG 3.49Å; S414-D416 VanDerWaalsContact CB-OD1 3.27Å; S414-D416 WeakPolarHBondContact CB-OD1 3.32Å; S414-D416 PolarHBondContact O-N 2.81Å; S414-D416 PolarHBondContact OG-N 3.02Å; S414-D416 PolarHBondContact OG-OD1 3.48Å; S414-N417 PolarHBondContact O-N 3.15Å; S414-R418 PolarHBondContact N-O 3.3Å
415D97.7Very high96.2Very high43 Ų4330.2 Ų30.223%0.2315%0.148CC..THydrogen-bonded Turntrans-68.2-4.9168.7-77.8-20000113.3A106 R108 P397 R399 N417A106-D415 HydrophobicContact CB-CB 4.38Å; A106-D415 WeakPolarHBondContact CB-OD1 3.5Å; R108-D415 IonicContact CZ-OD1 2.96Å; R108-D415 VanDerWaalsContact CZ-OD1 3.27Å; R108-D415 IonicContact NE-OD1 3.71Å; R108-D415 PolarHBondContact NE-OD1 2.75Å; R108-D415 IonicContact NH2-OD1 3.99Å; R108-D415 PolarHBondContact NH2-OD1 3.24Å; R108-D415 IonicContact NH2-OD2 3.19Å; R108-D415 PolarHBondContact NH2-OD2 3Å; P397-D415 HydrophobicContact CG-CB 4Å; P397-D415 WeakPolarHBondContact CG-OD2 3.31Å; P397-D415 PolarHBondContact O-N 3.22Å; P397-D415 VanDerWaalsContact O-N 3.16Å; R399-D415 WeakPolarHBondContact CD-OD2 3.37Å; R399-D415 HydrophobicContact CG-CB 4.43Å; R399-D415 VanDerWaalsContact CG-OD1 3.3Å; R399-D415 WeakPolarHBondContact CG-OD1 3.07Å; R399-D415 IonicContact NE-OD2 3.91Å; D415-N417 PolarHBondContact O-N 3.31Å; D415-N417 PolarHBondContact O-OD1 3.18Å
416D98.1Very high95.4Very high29 Ų2932.6 Ų32.616%0.15516%0.164CC..THydrogen-bonded Turntrans-77.412.1166.573.12.7000114H394 N395 S414 R418H394-D416 VanDerWaalsContact CA-OD2 3.32Å; H394-D416 WeakPolarHBondContact CA-OD2 3.3Å; H394-D416 IonicContact CE1-OD1 2.71Å; H394-D416 IonicContact CG-OD2 2.81Å; H394-D416 IonicContact ND1-OD1 3.7Å; H394-D416 PolarHBondContact ND1-OD1 2.92Å; H394-D416 VanDerWaalsContact ND1-OD1 3.16Å; H394-D416 IonicContact ND1-OD2 3.76Å; H394-D416 PolarHBondContact ND1-OD2 2.84Å; N395-D416 HydrophobicContact CB-CB 4.04Å; N395-D416 PolarHBondContact N-OD2 3.1Å; S414-D416 VanDerWaalsContact CB-OD1 3.27Å; S414-D416 WeakPolarHBondContact CB-OD1 3.32Å; S414-D416 PolarHBondContact O-N 2.81Å; S414-D416 PolarHBondContact OG-N 3.02Å; S414-D416 PolarHBondContact OG-OD1 3.48Å; D416-R418 PolarHBondContact O-N 3.03Å; D416-R418 VanDerWaalsContact OD1-CB 3.23Å; D416-R418 WeakPolarHBondContact OD1-CB 3.5Å; D416-R418 PolarHBondContact OD1-N 3.09Å
417N98.6Very high94.3Very high57 Ų5735.9 Ų35.931%0.30518%0.177SC..SBendtrans66.910.8-178.4-47.9-23.1000114.5A102 H103 A105 A106 S414 D415A102-N417 WeakPolarHBondContact CA-O 3.22Å; H103-N417 PolarHBondContact N-O 3.23Å; A105-N417 VanDerWaalsContact C-CG 3.42Å; A105-N417 WeakPolarHBondContact CA-OD1 3.38Å; A106-N417 WeakPolarHBondContact CA-OD1 3.36Å; A106-N417 PolarHBondContact N-OD1 3.2Å; S414-N417 PolarHBondContact O-N 3.15Å; D415-N417 PolarHBondContact O-N 3.31Å; D415-N417 PolarHBondContact O-OD1 3.18Å
418R98.5Very high93Very high105 Ų10538.7 Ų38.740%0.39620%0.199SC..EExtended strand (participates in β ladder)trans-106.9145.7-178.8-57.7176.4177.9-152.6-1.3111.7V100 T101 H394 S414 D416V100-R418 HydrophobicContact CG1-CB 4.04Å; V100-R418 HydrophobicContact CG1-CG 4.2Å; T101-R418 WeakPolarHBondContact O-CA 3.35Å; H394-R418 PolarHBondContact CE1-O 2.99Å; S414-R418 PolarHBondContact N-O 3.3Å; D416-R418 PolarHBondContact O-N 3.03Å; D416-R418 VanDerWaalsContact OD1-CB 3.23Å; D416-R418 WeakPolarHBondContact OD1-CB 3.5Å; D416-R418 PolarHBondContact OD1-N 3.09Å
419A98.5Very high90.4Very high0 Ų049.2 Ų49.20%025%0.253CS..EExtended strand (participates in β ladder)trans-111.5130156.500000108.7V100 T101 T121 M411 S412V100-A419 WeakPolarHBondContact CA-O 3.44Å; T101-A419 HydrophobicContact CG2-CB 3.76Å; T101-A419 PolarHBondContact N-O 3.19Å; T101-A419 PolarHBondContact O-N 3Å; T121-A419 HydrophobicContact CG2-CB 3.81Å; M411-A419 HydrophobicContact CG-CB 4.46Å; M411-A419 HydrophobicContact SD-CB 3.73Å; S412-A419 CarbonylContact O-C 3.52Å; S412-A419 WeakPolarHBondContact O-CA 3.45Å
420R98.5Very high90.1Very high29 Ų2951.7 Ų51.711%0.10927%0.266CS..EExtended strand (participates in β ladder)trans-113.2124.9-179.4-65.4178.7173.1-102.80.4109.1T97 V100 L392 N393 M411 S412 W422T97-R420 HydrophobicContact CG2-CB 4.35Å; V100-R420 HydrophobicContact CG1-CG 4.15Å; V100-R420 HydrophobicContact CG2-CG 4.02Å; L392-R420 WeakPolarHBondContact O-CD 3.47Å; N393-R420 PolarHBondContact O-NE 3.44Å; N393-R420 PolarHBondContact O-NH2 2.96Å; M411-R420 WeakPolarHBondContact CA-O 3.43Å; S412-R420 PolarHBondContact N-O 3.25Å; S412-R420 PolarHBondContact O-N 3.44Å; R420-W422 HydrophobicContact CB-CZ2 4.44Å; R420-W422 PolarHBondContact O-NE1 3.44Å
421F98.4Very high89.7Confident0 Ų054.4 Ų54.40%028%0.28CS..EExtended strand (participates in β ladder)trans-91128.7171.2179.1-108.8000109.4C98 Y99 F112 V133 M136 L137 A409 M411C98-F421 HydrophobicContact CB-CD1 4.07Å; C98-F421 HydrophobicContact CB-CE1 4.45Å; C98-F421 PolarHBondContact N-O 3.22Å; Y99-F421 PolarHBondContact N-O 3.03Å; Y99-F421 PolarHBondContact O-N 3.12Å; F112-F421 HydrophobicContact CE1-CE2 4.12Å; F112-F421 HydrophobicContact CZ-CD2 4.28Å; F112-F421 AromaticContact CZ-CE2 3.98Å; F112-F421 HydrophobicContact CZ-CE2 3.98Å; V133-F421 HydrophobicContact CG1-CE1 4.41Å; V133-F421 HydrophobicContact CG1-CE2 4.31Å; V133-F421 HydrophobicContact CG1-CZ 3.7Å; V133-F421 HydrophobicContact CG2-CE2 4.26Å; V133-F421 HydrophobicContact CG2-CZ 4.44Å; M136-F421 HydrophobicContact CB-CD1 4.06Å; M136-F421 HydrophobicContact CB-CE1 4.39Å; M136-F421 HydrophobicContact CE-CB 4.11Å; M136-F421 HydrophobicContact CE-CD1 3.94Å; M136-F421 HydrophobicContact CE-CD2 3.61Å; M136-F421 HydrophobicContact CE-CE1 4.27Å; M136-F421 HydrophobicContact CE-CE2 3.95Å; M136-F421 HydrophobicContact CE-CG 3.6Å; M136-F421 HydrophobicContact CE-CZ 4.28Å; M136-F421 HydrophobicContact SD-CB 3.64Å; M136-F421 HydrophobicContact SD-CD1 4.08Å; M136-F421 HydrophobicContact SD-CD2 4.3Å; M136-F421 HydrophobicContact SD-CG 3.75Å; L137-F421 HydrophobicContact CD2-CE1 3.89Å; L137-F421 HydrophobicContact CG-CE1 4.18Å; A409-F421 HydrophobicContact CB-CE2 3.72Å; A409-F421 HydrophobicContact CB-CZ 3.72Å; M411-F421 HydrophobicContact CE-CB 3.76Å; M411-F421 HydrophobicContact CE-CD2 4.13Å; M411-F421 HydrophobicContact CE-CG 4.4Å; M411-F421 HydrophobicContact SD-CB 4.28Å
422W97.9Very high89.2Confident4 Ų457.3 Ų57.32%0.01530%0.295CS..EExtended strand (participates in β ladder)trans-119.3140.6-177.3-59.178.1000110Y95 E96 T97 L390 S391 L392 A409 F410 S412 R420Y95-W422 HydrophobicContact CD1-CB 4.39Å; E96-W422 CarbonylContact O-C 3.6Å; E96-W422 WeakPolarHBondContact O-CA 3.49Å; T97-W422 WeakPolarHBondContact OG1-CH2 3.45Å; T97-W422 VanDerWaalsContact OG1-CZ2 3.25Å; T97-W422 WeakPolarHBondContact OG1-CZ2 3.39Å; T97-W422 VanDerWaalsContact OG1-CZ3 3.22Å; T97-W422 WeakPolarHBondContact OG1-CZ3 3.47Å; L390-W422 HydrophobicContact CD1-CZ3 4.14Å; L390-W422 HydrophobicContact CD2-CE3 3.9Å; L390-W422 HydrophobicContact CD2-CZ3 3.95Å; L390-W422 HydrophobicContact CG-CZ3 4.24Å; S391-W422 VanDerWaalsContact O-CH2 3.25Å; S391-W422 WeakPolarHBondContact O-CH2 3.18Å; L392-W422 HydrophobicContact CB-CZ2 4.15Å; L392-W422 HydrophobicContact CD2-CH2 4.38Å; L392-W422 HydrophobicContact CD2-CZ2 3.85Å; L392-W422 VanDerWaalsContact O-CZ2 3.25Å; L392-W422 WeakPolarHBondContact O-CZ2 3.29Å; A409-W422 CarbonylContact C-O 3.58Å; A409-W422 WeakPolarHBondContact CA-O 3.39Å; F410-W422 HydrophobicContact CD1-CB 3.94Å; F410-W422 HydrophobicContact CD2-CB 3.8Å; F410-W422 AromaticContact CD2-CD1 3.5Å; F410-W422 VanDerWaalsContact CD2-CD1 3.5Å; F410-W422 AromaticContact CD2-CG 3.78Å; F410-W422 HydrophobicContact CD2-CG 3.78Å; F410-W422 HydrophobicContact CE1-CB 3.62Å; F410-W422 HydrophobicContact CE1-CG 4.09Å; F410-W422 HydrophobicContact CE2-CB 3.48Å; F410-W422 VanDerWaalsContact CE2-CB 3.48Å; F410-W422 AromaticContact CE2-CD1 3.04Å; F410-W422 AromaticContact CE2-CD2 3.73Å; F410-W422 HydrophobicContact CE2-CD2 3.73Å; F410-W422 AromaticContact CE2-CE2 4Å; F410-W422 AromaticContact CE2-CG 3.13Å; F410-W422 HydrophobicContact CE2-CG 3.13Å; F410-W422 AromaticContact CE2-NE1 3.55Å; F410-W422 HydrophobicContact CG-CB 4.02Å; F410-W422 HydrophobicContact CG-CG 4.48Å; F410-W422 HydrophobicContact CZ-CB 3.36Å; F410-W422 AromaticContact CZ-CD1 3.74Å; F410-W422 AromaticContact CZ-CD2 3.66Å; F410-W422 HydrophobicContact CZ-CD2 3.66Å; F410-W422 HydrophobicContact CZ-CE3 4.16Å; F410-W422 AromaticContact CZ-CG 3.3Å; F410-W422 HydrophobicContact CZ-CG 3.3Å; F410-W422 PolarHBondContact N-O 3.49Å; F410-W422 PolarHBondContact O-N 3.29Å; S412-W422 PolarHBondContact OG-NE1 3.24Å; R420-W422 HydrophobicContact CB-CZ2 4.44Å; R420-W422 PolarHBondContact O-NE1 3.44Å
423Y95.4Very high88.7Confident51 Ų5160.7 Ų60.720%0.231%0.312CS..EExtended strand (participates in β ladder)trans-147.6144.4-178.5-177.5-110.3000110.3E96 L137 A408 A409 R425E96-Y423 WeakPolarHBondContact CG-O 3.49Å; E96-Y423 PolarHBondContact N-O 3.42Å; E96-Y423 PolarHBondContact O-N 3.06Å; L137-Y423 HydrophobicContact CD1-CE1 4.45Å; L137-Y423 HydrophobicContact CD1-CE2 4.46Å; L137-Y423 HydrophobicContact CD2-CD1 3.42Å; L137-Y423 VanDerWaalsContact CD2-CD1 3.42Å; L137-Y423 HydrophobicContact CD2-CD2 4.2Å; L137-Y423 HydrophobicContact CD2-CE1 3.88Å; L137-Y423 HydrophobicContact CD2-CG 3.6Å; A408-Y423 WeakPolarHBondContact O-CD2 3.48Å; A409-Y423 HydrophobicContact CB-CD2 3.84Å; Y423-R425 HydrophobicContact CD1-CG 4.22Å
424K91Very high88.1Confident58 Ų5864.5 Ų64.525%0.25233%0.332SS..  trans-92.1108.4168.6-176.5-101.5-172.7160.20108.9P90 L94 Y95 A408P90-K424 HydrophobicContact CB-CB 4.27Å; P90-K424 HydrophobicContact CB-CD 3.65Å; P90-K424 HydrophobicContact CB-CG 3.62Å; P90-K424 HydrophobicContact CG-CB 3.81Å; P90-K424 HydrophobicContact CG-CD 3.67Å; P90-K424 HydrophobicContact CG-CG 3.68Å; L94-K424 HydrophobicContact CB-CG 4.16Å; Y95-K424 HydrophobicContact CD2-CB 4.16Å; Y95-K424 HydrophobicContact CE2-CB 4.26Å; Y95-K424 HydrophobicContact CG-CB 4.3Å; A408-K424 HydrophobicContact CB-CB 4.17Å; A408-K424 PolarHBondContact O-N 2.82Å; A408-K424 VanDerWaalsContact O-N 3.11Å
425R83.9Confident87.4Confident76 Ų7668.8 Ų68.829%0.28735%0.354SS..PPolyproline II helixtrans-63.3146174.2-66.6-167.8-165.1-82.2-12.3110.9E96 S140 Y423E96-R425 IonicContact OE1-CZ 2.74Å; E96-R425 IonicContact OE1-NE 3.24Å; E96-R425 PolarHBondContact OE1-NE 3.11Å; E96-R425 IonicContact OE1-NH2 3.42Å; E96-R425 PolarHBondContact OE1-NH2 3.11Å; E96-R425 IonicContact OE2-NE 3.76Å; S140-R425 PolarHBondContact OG-NH1 3.26Å; S140-R425 PolarHBondContact OG-NH2 3.3Å; Y423-R425 HydrophobicContact CD1-CG 4.22Å
426P78.1Confident86.7Confident97 Ų9770.6 Ų70.663%0.6336%0.363SS*.PPolyproline II helixtrans-54.2142.9163.2-1931.1000109.3S428P426-S428 PolarHBondContact O-N 3.29Å
427I70.4Confident85.8Confident142 Ų14273.8 Ų73.873%0.72838%0.379SS*.PPolyproline II helixtrans-64.6118.5167.1-60.4170.2000104.8D429I427-D429 PolarHBondContact O-N 3.45Å
428S65.8Low84.7Confident107 Ų10775.3 Ų75.375%0.74839%0.385SS*.PPolyproline II helixtrans-67.2120.2168.152.50000107.3P426P426-S428 PolarHBondContact O-N 3.29Å
429D40.3Very low83.5Confident234 Ų23472.5 Ų72.5100%1.25138%0.384SS*.  trans-57.30171.7-73.2-28.9000112.3I427I427-D429 PolarHBondContact O-N 3.45Å

Retrieved 429 of 429 residues in 300.1 ms (Link to these results)

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