G4M0R1_SCHMA Loading...

ANAPC4_WD40 domain-containing protein

AlphaFold DB , UniProt , Accession G4M0R1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 600 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M47.4Very low69.4Low186 Ų18672.6 Ų72.692%0.91640%0.397SS*.  0-49.70-67.6-147.3-17900113C3 D4 V5M1-C3 PolarHBondContact O-N 2.84Å; M1-D4 PolarHBondContact O-N 3.11Å; M1-V5 PolarHBondContact O-N 3.11Å
2S56.7Low70.5Confident85 Ų8566.8 Ų66.859%0.59436%0.364SS*.Hα-helixtrans-61.9-36.9-179.756.20000114.4D4 V5 W6S2-D4 PolarHBondContact O-N 3.2Å; S2-V5 PolarHBondContact O-N 3.13Å; S2-W6 VanDerWaalsContact O-CD1 3.28Å; S2-W6 PolarHBondContact O-N 3.17Å
3C58.1Low71.1Confident80 Ų8061.7 Ų61.754%0.54134%0.337SS..Hα-helixtrans-61.7-42.8179-163.60000112.3M1 V5 W6 Q7M1-C3 PolarHBondContact O-N 2.84Å; C3-V5 PolarHBondContact O-N 3.5Å; C3-W6 PolarHBondContact O-N 2.85Å; C3-Q7 PolarHBondContact O-N 3.03Å; C3-Q7 VanDerWaalsContact O-N 3.15Å
4D73.4Confident71.8Confident89 Ų8960.8 Ų60.848%0.47634%0.337SS..Hα-helixtrans-67.1-38.6-176.9-50.9-45.8000111.7M1 S2 Q7 Q8M1-D4 PolarHBondContact O-N 3.11Å; S2-D4 PolarHBondContact O-N 3.2Å; D4-Q7 PolarHBondContact O-N 2.88Å; D4-Q8 WeakPolarHBondContact O-CG 3.35Å; D4-Q8 PolarHBondContact O-N 3.03Å
5V72Confident72.5Confident26 Ų2662.6 Ų62.616%0.15834%0.337CS..Hα-helixtrans-69.6-38.5178.8-176.70000111.2M1 S2 C3 Q7 Q8 V9 L83 S86 L87M1-V5 PolarHBondContact O-N 3.11Å; S2-V5 PolarHBondContact O-N 3.13Å; C3-V5 PolarHBondContact O-N 3.5Å; V5-Q7 VanDerWaalsContact C-N 3.32Å; V5-Q7 PolarHBondContact O-N 3.04Å; V5-Q8 WeakPolarHBondContact O-CB 3.32Å; V5-Q8 PolarHBondContact O-N 3.23Å; V5-Q8 VanDerWaalsContact O-N 3.1Å; V5-V9 WeakPolarHBondContact O-CG2 3.47Å; V5-V9 PolarHBondContact O-N 3.48Å; V5-L83 HydrophobicContact CG1-CB 4.4Å; V5-L83 HydrophobicContact CG1-CD2 4.16Å; V5-S86 WeakPolarHBondContact CG1-OG 3.46Å; V5-L87 HydrophobicContact CB-CD2 3.97Å; V5-L87 HydrophobicContact CB-CG 4.17Å; V5-L87 HydrophobicContact CG1-CD1 3.96Å; V5-L87 HydrophobicContact CG1-CD2 4Å; V5-L87 HydrophobicContact CG1-CG 3.62Å
6W71.8Confident73.1Confident59 Ų5960 Ų6022%0.22332%0.321CS..Hα-helixtrans-63-39.1175.1-86.3116.5000112.6S2 C3 Q8 V9 L10 T41 L87 Y88S2-W6 VanDerWaalsContact O-CD1 3.28Å; S2-W6 PolarHBondContact O-N 3.17Å; C3-W6 PolarHBondContact O-N 2.85Å; W6-Q8 VanDerWaalsContact C-N 3.26Å; W6-Q8 PolarHBondContact O-N 3.38Å; W6-V9 HydrophobicContact CE3-CB 4.27Å; W6-V9 HydrophobicContact CE3-CG1 4.42Å; W6-V9 HydrophobicContact CZ3-CG1 4.3Å; W6-V9 PolarHBondContact O-N 3.05Å; W6-L10 WeakPolarHBondContact O-CG 3.19Å; W6-L10 PolarHBondContact O-N 2.93Å; W6-T41 HydrophobicContact CE3-CG2 4.38Å; W6-T41 HydrophobicContact CH2-CG2 3.91Å; W6-T41 HydrophobicContact CZ3-CG2 3.49Å; W6-T41 VanDerWaalsContact CZ3-CG2 3.49Å; W6-L87 HydrophobicContact CD2-CD1 3.91Å; W6-L87 HydrophobicContact CE3-CD1 4.25Å; W6-L87 HydrophobicContact CG-CD1 4.39Å; W6-L87 HydrophobicContact CG-CD2 4.46Å; W6-L87 HydrophobicContact CH2-CD1 4.28Å; W6-L87 HydrophobicContact CZ2-CD1 3.94Å; W6-L87 HydrophobicContact CZ3-CD1 4.41Å; W6-Y88 WeakPolarHBondContact CH2-OH 3.32Å; W6-Y88 VanDerWaalsContact CZ2-OH 3.26Å; W6-Y88 WeakPolarHBondContact CZ2-OH 3.09Å
7Q73.9Confident73.5Confident125 Ų12556.5 Ų56.558%0.58430%0.302SS*.Hα-helixtrans-61.2-37172.9-71.3-178.3-12.800111.8C3 D4 V5 L10 A11C3-Q7 PolarHBondContact O-N 3.03Å; C3-Q7 VanDerWaalsContact O-N 3.15Å; D4-Q7 PolarHBondContact O-N 2.88Å; V5-Q7 VanDerWaalsContact C-N 3.32Å; V5-Q7 PolarHBondContact O-N 3.04Å; Q7-L10 PolarHBondContact O-N 3.41Å; Q7-A11 VanDerWaalsContact O-CB 3.3Å; Q7-A11 WeakPolarHBondContact O-CB 3.45Å; Q7-A11 PolarHBondContact O-N 2.96Å
8Q78.7Confident73.7Confident55 Ų5555.6 Ų55.626%0.25730%0.304SS..Hα-helixtrans-67-41.8174.9-66.7171.534.200112.4D4 V5 W6 L10 A11 L12 L83D4-Q8 WeakPolarHBondContact O-CG 3.35Å; D4-Q8 PolarHBondContact O-N 3.03Å; V5-Q8 WeakPolarHBondContact O-CB 3.32Å; V5-Q8 PolarHBondContact O-N 3.23Å; V5-Q8 VanDerWaalsContact O-N 3.1Å; W6-Q8 VanDerWaalsContact C-N 3.26Å; W6-Q8 PolarHBondContact O-N 3.38Å; Q8-L10 PolarHBondContact O-N 2.89Å; Q8-A11 PolarHBondContact O-N 3.08Å; Q8-L12 WeakPolarHBondContact O-CB 3.14Å; Q8-L12 PolarHBondContact O-N 3.25Å; Q8-L83 HydrophobicContact CB-CD1 4.12Å; Q8-L83 HydrophobicContact CB-CD2 3.97Å; Q8-L83 VanDerWaalsContact OE1-CD2 3.32Å
9V74.9Confident73.9Confident0 Ų056.1 Ų56.10%031%0.309CS..Hα-helixtrans-61.2-45175.8174.90000110.7V5 W6 L12 D13 L83 L87V5-V9 WeakPolarHBondContact O-CG2 3.47Å; V5-V9 PolarHBondContact O-N 3.48Å; W6-V9 HydrophobicContact CE3-CB 4.27Å; W6-V9 HydrophobicContact CE3-CG1 4.42Å; W6-V9 HydrophobicContact CZ3-CG1 4.3Å; W6-V9 PolarHBondContact O-N 3.05Å; V9-L12 PolarHBondContact O-N 3.15Å; V9-D13 WeakPolarHBondContact O-CB 3.4Å; V9-D13 PolarHBondContact O-N 3.35Å; V9-L83 HydrophobicContact CG2-CB 3.65Å; V9-L83 HydrophobicContact CG2-CD1 3.87Å; V9-L83 HydrophobicContact CG2-CG 4.35Å; V9-L87 HydrophobicContact CG2-CD1 4.21Å
10L75.9Confident73.8Confident54 Ų5454.8 Ų54.828%0.28330%0.299SS..Hα-helixtrans-66.5-40.6178.1-69.3176.3000112.3W6 Q7 Q8 L12 D13 S14 N38W6-L10 WeakPolarHBondContact O-CG 3.19Å; W6-L10 PolarHBondContact O-N 2.93Å; Q7-L10 PolarHBondContact O-N 3.41Å; Q8-L10 PolarHBondContact O-N 2.89Å; L10-L12 VanDerWaalsContact C-N 3.33Å; L10-D13 PolarHBondContact O-N 3.47Å; L10-S14 WeakPolarHBondContact O-CB 3.31Å; L10-S14 PolarHBondContact O-N 2.95Å; L10-N38 WeakPolarHBondContact CD1-OD1 3.49Å; L10-N38 WeakPolarHBondContact CD2-OD1 3.45Å
11A80.5Confident73.5Confident40 Ų4057.1 Ų57.133%0.33132%0.317SS..Hα-helixtrans-61.6-42.7174.200000111.2Q7 Q8 S14 R15Q7-A11 VanDerWaalsContact O-CB 3.3Å; Q7-A11 WeakPolarHBondContact O-CB 3.45Å; Q7-A11 PolarHBondContact O-N 2.96Å; Q8-A11 PolarHBondContact O-N 3.08Å; A11-S14 PolarHBondContact O-N 3.08Å; A11-S14 PolarHBondContact O-OG 2.75Å; A11-R15 WeakPolarHBondContact O-CG 3.25Å; A11-R15 PolarHBondContact O-N 3.14Å
12L82.2Confident74.3Confident2 Ų249.2 Ų49.21%0.0128%0.278CS..Hα-helixtrans-62.5-49.6176-17773.5000112.1Q8 V9 L10 S14 R15 Y16 V70 Y76 I79 R80 L83Q8-L12 WeakPolarHBondContact O-CB 3.14Å; Q8-L12 PolarHBondContact O-N 3.25Å; V9-L12 PolarHBondContact O-N 3.15Å; L10-L12 VanDerWaalsContact C-N 3.33Å; L12-S14 VanDerWaalsContact C-N 3.25Å; L12-S14 PolarHBondContact O-N 2.98Å; L12-R15 PolarHBondContact O-N 3.47Å; L12-Y16 PolarHBondContact O-N 3.39Å; L12-V70 HydrophobicContact CD1-CG2 3.58Å; L12-Y76 HydrophobicContact CD1-CD2 4.49Å; L12-Y76 HydrophobicContact CD2-CD2 4.11Å; L12-Y76 HydrophobicContact CD2-CE2 4.32Å; L12-Y76 HydrophobicContact CG-CD2 3.93Å; L12-Y76 HydrophobicContact CG-CE2 4.27Å; L12-I79 HydrophobicContact CD1-CB 4.16Å; L12-I79 HydrophobicContact CD1-CD1 4.3Å; L12-I79 HydrophobicContact CD1-CG2 3.82Å; L12-I79 HydrophobicContact CD2-CB 4.05Å; L12-I79 HydrophobicContact CD2-CG2 3.71Å; L12-I79 HydrophobicContact CG-CG2 4.39Å; L12-R80 HydrophobicContact CD2-CB 3.59Å; L12-R80 HydrophobicContact CD2-CG 4.2Å; L12-L83 HydrophobicContact CB-CD1 4.48Å; L12-L83 HydrophobicContact CD2-CD1 4.05Å
13D78.3Confident74.8Confident1 Ų145.3 Ų45.31%0.00525%0.25CS..Hα-helixtrans-59.8-37.6178-76.50.6000110.6V9 L10 S17 L34 R37 Y76 R80V9-D13 WeakPolarHBondContact O-CB 3.4Å; V9-D13 PolarHBondContact O-N 3.35Å; L10-D13 PolarHBondContact O-N 3.47Å; D13-S17 VanDerWaalsContact O-CB 3.22Å; D13-S17 WeakPolarHBondContact O-CB 3.35Å; D13-S17 PolarHBondContact O-N 3.1Å; D13-L34 HydrophobicContact CB-CD2 4.47Å; D13-R37 WeakPolarHBondContact OD2-CG 3.36Å; D13-R37 IonicContact OD2-CZ 3.34Å; D13-R37 IonicContact OD2-NE 3.19Å; D13-R37 PolarHBondContact OD2-NE 3.02Å; D13-R37 IonicContact OD2-NH2 3.2Å; D13-Y76 VanDerWaalsContact OD1-CE2 3.31Å; D13-Y76 WeakPolarHBondContact OD1-CE2 3.45Å; D13-Y76 PolarHBondContact OD1-OH 2.99Å; D13-R80 WeakPolarHBondContact OD1-CD 3.47Å; D13-R80 IonicContact OD1-NE 2.98Å; D13-R80 PolarHBondContact OD1-NE 3.31Å; D13-R80 IonicContact OD2-NE 2.63Å
14S80.8Confident75.2Confident49 Ų4948.8 Ų48.834%0.34326%0.256SS..Hα-helixtrans-65.9-42.1175.679.70000113.5L10 A11 L12 S17 A18L10-S14 WeakPolarHBondContact O-CB 3.31Å; L10-S14 PolarHBondContact O-N 2.95Å; A11-S14 PolarHBondContact O-N 3.08Å; A11-S14 PolarHBondContact O-OG 2.75Å; L12-S14 VanDerWaalsContact C-N 3.25Å; L12-S14 PolarHBondContact O-N 2.98Å; S14-S17 PolarHBondContact O-N 2.61Å; S14-A18 PolarHBondContact O-N 3.45Å
15R82.5Confident75Confident88 Ų8849.8 Ų49.833%0.33227%0.271SS..Hα-helixtrans-67.2-45.6177.1-72.2175.6-173.9-158.6-2.5111.3A11 L12 S17 A18 A66 T68 V70A11-R15 WeakPolarHBondContact O-CG 3.25Å; A11-R15 PolarHBondContact O-N 3.14Å; L12-R15 PolarHBondContact O-N 3.47Å; R15-S17 VanDerWaalsContact C-N 3.31Å; R15-S17 PolarHBondContact O-N 3.18Å; R15-A18 WeakPolarHBondContact O-CB 3.34Å; R15-A18 PolarHBondContact O-N 3.01Å; R15-A66 PolarHBondContact NH1-O 2.79Å; R15-A66 PolarHBondContact NH2-O 2.63Å; R15-T68 PolarHBondContact NH1-O 3.11Å; R15-V70 HydrophobicContact CB-CG2 4.26Å
16Y81.8Confident75.2Confident21 Ų2150 Ų508%0.08227%0.273CS..Hα-helixtrans-63.2-40.3177.5-176.6-117.4000111.5L12 A18 V19 R20 V70 F73 Y76L12-Y16 PolarHBondContact O-N 3.39Å; Y16-A18 PolarHBondContact O-N 3.21Å; Y16-A18 VanDerWaalsContact O-N 3.15Å; Y16-V19 HydrophobicContact CD2-CG2 3.98Å; Y16-V19 HydrophobicContact CE2-CG2 4.5Å; Y16-V19 VanDerWaalsContact O-CG2 3.29Å; Y16-V19 WeakPolarHBondContact O-CG2 3.02Å; Y16-V19 PolarHBondContact O-N 3.29Å; Y16-R20 HydrophobicContact CE1-CB 4.22Å; Y16-R20 HydrophobicContact CE1-CG 4.2Å; Y16-R20 VanDerWaalsContact O-CB 3.31Å; Y16-R20 WeakPolarHBondContact O-CB 3.43Å; Y16-R20 PolarHBondContact O-N 3.46Å; Y16-V70 HydrophobicContact CD2-CG1 3.78Å; Y16-V70 HydrophobicContact CG-CG1 4.39Å; Y16-F73 HydrophobicContact CE1-CD2 4.09Å; Y16-F73 HydrophobicContact CE2-CB 4.24Å; Y16-F73 HydrophobicContact CE2-CD2 4.26Å; Y16-F73 AromaticContact CZ-CD2 3.59Å; Y16-F73 WeakPolarHBondContact OH-CD2 3.5Å; Y16-Y76 AromaticContact CD1-CD1 3.71Å; Y16-Y76 HydrophobicContact CD1-CD1 3.71Å; Y16-Y76 AromaticContact CD1-CD2 3.84Å; Y16-Y76 HydrophobicContact CD1-CD2 3.84Å; Y16-Y76 AromaticContact CD1-CE1 3.75Å; Y16-Y76 HydrophobicContact CD1-CE1 3.75Å; Y16-Y76 AromaticContact CD1-CE2 3.88Å; Y16-Y76 HydrophobicContact CD1-CE2 3.88Å; Y16-Y76 AromaticContact CD1-CG 3.73Å; Y16-Y76 HydrophobicContact CD1-CG 3.73Å; Y16-Y76 AromaticContact CD1-CZ 3.82Å; Y16-Y76 HydrophobicContact CD2-CD1 4.24Å; Y16-Y76 HydrophobicContact CD2-CD2 4.19Å; Y16-Y76 AromaticContact CD2-CG 3.74Å; Y16-Y76 HydrophobicContact CD2-CG 3.74Å; Y16-Y76 AromaticContact CE1-CD1 3.82Å; Y16-Y76 HydrophobicContact CE1-CD1 3.82Å; Y16-Y76 AromaticContact CE1-CE1 3.91Å; Y16-Y76 HydrophobicContact CE1-CE1 3.91Å; Y16-Y76 HydrophobicContact CE1-CG 4.23Å; Y16-Y76 HydrophobicContact CE2-CD1 4.36Å; Y16-Y76 HydrophobicContact CE2-CG 4.26Å; Y16-Y76 AromaticContact CG-CD1 3.94Å; Y16-Y76 HydrophobicContact CG-CD1 3.94Å; Y16-Y76 AromaticContact CG-CD2 3.52Å; Y16-Y76 HydrophobicContact CG-CD2 3.52Å; Y16-Y76 HydrophobicContact CG-CE1 4.36Å; Y16-Y76 AromaticContact CG-CE2 3.99Å; Y16-Y76 HydrophobicContact CG-CE2 3.99Å; Y16-Y76 AromaticContact CG-CG 3.47Å; Y16-Y76 HydrophobicContact CG-CG 3.47Å; Y16-Y76 VanDerWaalsContact CG-CG 3.47Å
17S80Confident75.4Confident0 Ų051.9 Ų51.90%029%0.291CS..Hα-helixtrans-61.9-20.7175-163.50000113.4D13 S14 R15 T23 R30 Y33D13-S17 VanDerWaalsContact O-CB 3.22Å; D13-S17 WeakPolarHBondContact O-CB 3.35Å; D13-S17 PolarHBondContact O-N 3.1Å; S14-S17 PolarHBondContact O-N 2.61Å; R15-S17 VanDerWaalsContact C-N 3.31Å; R15-S17 PolarHBondContact O-N 3.18Å; S17-T23 WeakPolarHBondContact O-CB 3.37Å; S17-T23 PolarHBondContact O-OG1 3.09Å; S17-R30 PolarHBondContact O-NE 3.46Å; S17-R30 WeakPolarHBondContact OG-CG 3.32Å; S17-Y33 WeakPolarHBondContact OG-CD1 3.12Å
18A78Confident75.5Confident41 Ų4153 Ų5334%0.33930%0.296SS..Hα-helixtrans-76.9-30.4173.300000113.8S14 R15 Y16 R30S14-A18 PolarHBondContact O-N 3.45Å; R15-A18 WeakPolarHBondContact O-CB 3.34Å; R15-A18 PolarHBondContact O-N 3.01Å; Y16-A18 PolarHBondContact O-N 3.21Å; Y16-A18 VanDerWaalsContact O-N 3.15Å; A18-R30 PolarHBondContact O-NH2 2.67Å
19V77.3Confident75.1Confident64 Ų6453.8 Ų53.839%0.38830%0.302SS..Hα-helixtrans-102.2-16.6-178.1-64.60000113.8Y16 V70Y16-V19 HydrophobicContact CD2-CG2 3.98Å; Y16-V19 HydrophobicContact CE2-CG2 4.5Å; Y16-V19 VanDerWaalsContact O-CG2 3.29Å; Y16-V19 WeakPolarHBondContact O-CG2 3.02Å; Y16-V19 PolarHBondContact O-N 3.29Å; V19-V70 HydrophobicContact CG2-CG1 4.46Å; V19-V70 WeakPolarHBondContact CG2-O 3.44Å
20R72.1Confident75Confident31 Ų3157.2 Ų57.212%0.11732%0.315CS..  trans-59.4126.2-178.8-179.3-179.6-167.6-119.71.9110.2Y16 I22 T23 K24Y16-R20 HydrophobicContact CE1-CB 4.22Å; Y16-R20 HydrophobicContact CE1-CG 4.2Å; Y16-R20 VanDerWaalsContact O-CB 3.31Å; Y16-R20 WeakPolarHBondContact O-CB 3.43Å; Y16-R20 PolarHBondContact O-N 3.46Å; R20-I22 HydrophobicContact CG-CB 4.49Å; R20-I22 PolarHBondContact O-N 3.47Å; R20-T23 WeakPolarHBondContact CB-OG1 3.47Å; R20-T23 PolarHBondContact O-N 3.45Å; R20-T23 PolarHBondContact O-OG1 2.86Å; R20-K24 WeakPolarHBondContact O-CB 2.87Å; R20-K24 PolarHBondContact O-N 2.94Å
21P67.2Low74.9Confident104 Ų10459.9 Ų59.968%0.67533%0.326SS*.THydrogen-bonded Turntrans-53.3-33.6-172.9-2934.1000114.6
22I64.4Low74.5Confident20 Ų2063.5 Ų63.510%0.10334%0.339CS..THydrogen-bonded Turntrans-72-37.2-178.8-66.2157.2000112.6R20 T564 K585R20-I22 HydrophobicContact CG-CB 4.49Å; R20-I22 PolarHBondContact O-N 3.47Å; I22-T564 VanDerWaalsContact CD1-OG1 3.31Å; I22-T564 WeakPolarHBondContact CD1-OG1 3.49Å; I22-T564 WeakPolarHBondContact CG1-OG1 3.32Å; I22-T564 HydrophobicContact CG2-CG2 3.53Å; I22-T564 WeakPolarHBondContact CG2-OG1 3.31Å; I22-K585 HydrophobicContact CD1-CD 3.81Å; I22-K585 HydrophobicContact CG1-CD 3.87Å
23T66.9Low74.1Confident2 Ų264.9 Ų64.91%0.01234%0.344CS..THydrogen-bonded Turntrans-104.42.6-176.450.70000112.3S17 R20 S25 L29 R30S17-T23 WeakPolarHBondContact O-CB 3.37Å; S17-T23 PolarHBondContact O-OG1 3.09Å; R20-T23 WeakPolarHBondContact CB-OG1 3.47Å; R20-T23 PolarHBondContact O-N 3.45Å; R20-T23 PolarHBondContact O-OG1 2.86Å; T23-S25 VanDerWaalsContact C-N 3.33Å; T23-L29 HydrophobicContact CG2-CB 4.06Å; T23-R30 PolarHBondContact O-NH2 3.17Å
24K67.5Low73.9Confident153 Ų15366.7 Ų66.767%0.66535%0.354SS*.SBendtrans-66.8-36.5176.3-168.8175.1179.6-179.20111.3R20R20-K24 WeakPolarHBondContact O-CB 2.87Å; R20-K24 PolarHBondContact O-N 2.94Å
25S68.8Low73.5Confident111 Ų11172.8 Ų72.878%0.77637%0.369SS*.SBendtrans-92.4-21.1-176.454.20000115T23T23-S25 VanDerWaalsContact C-N 3.33Å
26S76Confident72.9Confident29 Ų2971.2 Ų71.220%0.20336%0.363CS..  trans-126118.2-177172.90000111.9E28 L29 R30S26-E28 VanDerWaalsContact C-N 3.3Å; S26-E28 PolarHBondContact OG-N 2.89Å; S26-L29 PolarHBondContact OG-N 3.29Å; S26-R30 PolarHBondContact O-N 2.69Å
27T76.5Confident72.2Confident99 Ų9971.7 Ų71.761%0.60737%0.365SS*.Hα-helixtrans-65.2-33.717246.60000111.8R30 Q31T27-R30 WeakPolarHBondContact O-CB 3.24Å; T27-R30 PolarHBondContact O-N 3.42Å; T27-Q31 WeakPolarHBondContact O-CG 3.42Å; T27-Q31 PolarHBondContact O-N 2.61Å
28E74.6Confident71.7Confident149 Ų14974.3 Ų74.370%0.69638%0.379SS*.Hα-helixtrans-64.3-48.7177-63.4179.3169.900111.4S26 R30 Q31 L32S26-E28 VanDerWaalsContact C-N 3.3Å; S26-E28 PolarHBondContact OG-N 2.89Å; E28-R30 VanDerWaalsContact C-N 3.26Å; E28-R30 PolarHBondContact O-N 2.9Å; E28-Q31 PolarHBondContact O-N 3.45Å; E28-L32 WeakPolarHBondContact O-CB 3.36Å; E28-L32 PolarHBondContact O-N 3.47Å
29L70.7Confident71.4Confident71 Ų7176.4 Ų76.437%0.37238%0.382SS..Hα-helixtrans-61.9-36.4176.3-68.9178.7000111.6T23 S26 L32 Y33T23-L29 HydrophobicContact CG2-CB 4.06Å; S26-L29 PolarHBondContact OG-N 3.29Å; L29-L32 PolarHBondContact O-N 3.47Å; L29-Y33 VanDerWaalsContact O-CB 3.32Å; L29-Y33 WeakPolarHBondContact O-CB 3.37Å; L29-Y33 PolarHBondContact O-N 2.81Å
30R72.5Confident70.4Confident73 Ų7374.9 Ų74.928%0.27537%0.371SS..Hα-helixtrans-62.3-46.6175.1-173.8178.1-61.7166.77.8111.6S17 A18 T23 S26 T27 E28 L34S17-R30 PolarHBondContact O-NE 3.46Å; S17-R30 WeakPolarHBondContact OG-CG 3.32Å; A18-R30 PolarHBondContact O-NH2 2.67Å; T23-R30 PolarHBondContact O-NH2 3.17Å; S26-R30 PolarHBondContact O-N 2.69Å; T27-R30 WeakPolarHBondContact O-CB 3.24Å; T27-R30 PolarHBondContact O-N 3.42Å; E28-R30 VanDerWaalsContact C-N 3.26Å; E28-R30 PolarHBondContact O-N 2.9Å; R30-L34 HydrophobicContact CG-CD1 4.45Å; R30-L34 WeakPolarHBondContact O-CG 3.36Å; R30-L34 PolarHBondContact O-N 3.46Å; R30-L34 VanDerWaalsContact O-N 3.17Å
31Q75.2Confident69.9Low109 Ų10974.4 Ų74.451%0.50937%0.372SS..Hα-helixtrans-67.8-40.4178.1-72.4-174.41.800112.1T27 E28 L34 R35T27-Q31 WeakPolarHBondContact O-CG 3.42Å; T27-Q31 PolarHBondContact O-N 2.61Å; E28-Q31 PolarHBondContact O-N 3.45Å; Q31-L34 PolarHBondContact O-N 2.88Å; Q31-R35 WeakPolarHBondContact O-CB 3.46Å; Q31-R35 WeakPolarHBondContact O-CG 3.43Å; Q31-R35 PolarHBondContact O-N 2.93Å
32L71.3Confident69.6Low116 Ų11678.8 Ų78.861%0.60738%0.375SS*.Hα-helixtrans-65.8-42.8179.9-162.3141.4000111.3E28 L29 R35 R36E28-L32 WeakPolarHBondContact O-CB 3.36Å; E28-L32 PolarHBondContact O-N 3.47Å; L29-L32 PolarHBondContact O-N 3.47Å; L32-R35 PolarHBondContact O-N 3.19Å; L32-R36 WeakPolarHBondContact O-CB 3.42Å; L32-R36 PolarHBondContact O-N 3.18Å
33Y73Confident69.2Low31 Ų3182 Ų8212%0.12239%0.39CS..Hα-helixtrans-56.1-51.1171.5174.5-97.3000111.6S17 L29 R36 R37 Y76S17-Y33 WeakPolarHBondContact OG-CD1 3.12Å; L29-Y33 VanDerWaalsContact O-CB 3.32Å; L29-Y33 WeakPolarHBondContact O-CB 3.37Å; L29-Y33 PolarHBondContact O-N 2.81Å; Y33-R36 PolarHBondContact O-N 2.86Å; Y33-R37 VanDerWaalsContact O-CB 3.31Å; Y33-R37 WeakPolarHBondContact O-CB 3.36Å; Y33-R37 PolarHBondContact O-N 3.22Å; Y33-Y76 PolarHBondContact OH-OH 3.37Å
34L74.3Confident68.5Low39 Ų3985.6 Ų85.620%0.20441%0.405CS..Hα-helixtrans-66.8-40.5-178.1-72.5170000112.7D13 R30 Q31 N38D13-L34 HydrophobicContact CB-CD2 4.47Å; R30-L34 HydrophobicContact CG-CD1 4.45Å; R30-L34 WeakPolarHBondContact O-CG 3.36Å; R30-L34 PolarHBondContact O-N 3.46Å; R30-L34 VanDerWaalsContact O-N 3.17Å; Q31-L34 PolarHBondContact O-N 2.88Å; L34-N38 WeakPolarHBondContact O-CB 3.48Å; L34-N38 PolarHBondContact O-N 2.96Å; L34-N38 PolarHBondContact O-ND2 3.24Å
35R74.1Confident67.8Low177 Ų17780.4 Ų80.467%0.66839%0.39SS*.Hα-helixtrans-61.9-46.3174.8-77.5-177.3-172.9158.84.9111.1Q31 L32 N38 Q39Q31-R35 WeakPolarHBondContact O-CB 3.46Å; Q31-R35 WeakPolarHBondContact O-CG 3.43Å; Q31-R35 PolarHBondContact O-N 2.93Å; L32-R35 PolarHBondContact O-N 3.19Å; R35-N38 PolarHBondContact O-N 2.87Å; R35-Q39 PolarHBondContact O-N 3.29Å
36R68.3Low66.8Low56 Ų5678.1 Ų78.121%0.21138%0.379CS..Hα-helixtrans-65.5-42179.9-171.465.7-172.61604111.8L32 Y33 N38 Q39 L40 I152L32-R36 WeakPolarHBondContact O-CB 3.42Å; L32-R36 PolarHBondContact O-N 3.18Å; Y33-R36 PolarHBondContact O-N 2.86Å; R36-N38 PolarHBondContact O-N 3.16Å; R36-Q39 VanDerWaalsContact NH1-NE2 3.13Å; R36-Q39 WeakPolarHBondContact O-CB 3.45Å; R36-Q39 PolarHBondContact O-N 3.13Å; R36-L40 HydrophobicContact CG-CD1 4.21Å; R36-L40 WeakPolarHBondContact O-CG 3.36Å; R36-L40 PolarHBondContact O-N 2.84Å; R36-I152 PolarHBondContact NE-O 3.03Å; R36-I152 PolarHBondContact NH2-O 3.38Å
37R68.5Low65.4Low30 Ų3082.1 Ų82.111%0.11340%0.397CS..Hα-helixtrans-59.3-47176.1-159.671.4158-177.1-11.4111.3D13 Y33 Q39 L40 T41 Y76D13-R37 WeakPolarHBondContact OD2-CG 3.36Å; D13-R37 IonicContact OD2-CZ 3.34Å; D13-R37 IonicContact OD2-NE 3.19Å; D13-R37 PolarHBondContact OD2-NE 3.02Å; D13-R37 IonicContact OD2-NH2 3.2Å; Y33-R37 VanDerWaalsContact O-CB 3.31Å; Y33-R37 WeakPolarHBondContact O-CB 3.36Å; Y33-R37 PolarHBondContact O-N 3.22Å; R37-Q39 VanDerWaalsContact C-N 3.32Å; R37-Q39 PolarHBondContact O-N 3.08Å; R37-L40 PolarHBondContact O-N 2.64Å; R37-T41 WeakPolarHBondContact O-CG2 3.17Å; R37-T41 PolarHBondContact O-N 3.37Å; R37-T41 PolarHBondContact O-OG1 2.97Å; R37-Y76 PolarHBondContact NH2-OH 3.47Å
38N69.2Low64Low56 Ų5680.2 Ų80.230%0.29939%0.388SS..Hα-helixtrans-59.2-40.5174.9-84.5-53000112.6L10 L34 R35 R36 T41 R42L10-N38 WeakPolarHBondContact CD1-OD1 3.49Å; L10-N38 WeakPolarHBondContact CD2-OD1 3.45Å; L34-N38 WeakPolarHBondContact O-CB 3.48Å; L34-N38 PolarHBondContact O-N 2.96Å; L34-N38 PolarHBondContact O-ND2 3.24Å; R35-N38 PolarHBondContact O-N 2.87Å; R36-N38 PolarHBondContact O-N 3.16Å; N38-T41 VanDerWaalsContact C-OG1 3.26Å; N38-T41 VanDerWaalsContact CA-OG1 3.26Å; N38-T41 WeakPolarHBondContact CA-OG1 3.38Å; N38-T41 PolarHBondContact O-OG1 3.04Å; N38-R42 WeakPolarHBondContact O-CG 3.4Å; N38-R42 PolarHBondContact O-N 3.35Å; N38-R42 VanDerWaalsContact O-N 3.1Å
39Q70.3Confident62.5Low85 Ų8576.5 Ų76.540%0.39738%0.383SS..Hα-helixtrans-63.3-52177.1-178.3176.7-0.400111.5R35 R36 R37 T41 R42 E43R35-Q39 PolarHBondContact O-N 3.29Å; R36-Q39 VanDerWaalsContact NH1-NE2 3.13Å; R36-Q39 WeakPolarHBondContact O-CB 3.45Å; R36-Q39 PolarHBondContact O-N 3.13Å; R37-Q39 VanDerWaalsContact C-N 3.32Å; R37-Q39 PolarHBondContact O-N 3.08Å; Q39-T41 PolarHBondContact O-N 3.29Å; Q39-R42 PolarHBondContact O-N 3.02Å; Q39-R42 VanDerWaalsContact O-N 3.08Å; Q39-E43 VanDerWaalsContact CG-OE1 3.25Å; Q39-E43 WeakPolarHBondContact CG-OE1 3Å; Q39-E43 PolarHBondContact NE2-OE1 3.5Å; Q39-E43 WeakPolarHBondContact O-CG 3.37Å; Q39-E43 PolarHBondContact O-N 2.93Å
40L58.2Low61.1Low31 Ų3180.3 Ų80.316%0.16240%0.403CS..Hα-helixtrans-59.7-35.6179.4-68167.2000112.2R36 R37 K44 E153R36-L40 HydrophobicContact CG-CD1 4.21Å; R36-L40 WeakPolarHBondContact O-CG 3.36Å; R36-L40 PolarHBondContact O-N 2.84Å; R37-L40 PolarHBondContact O-N 2.64Å; L40-K44 PolarHBondContact O-N 2.7Å; L40-K44 VanDerWaalsContact O-N 3.17Å; L40-E153 VanDerWaalsContact CD2-O 3.32Å; L40-E153 WeakPolarHBondContact CD2-O 3.44Å
41T60.5Low59.6Low22 Ų2284.6 Ų84.614%0.13543%0.427CS..Hα-helixtrans-70-36.9176.145.30000113W6 R37 N38 Q39 A45W6-T41 HydrophobicContact CE3-CG2 4.38Å; W6-T41 HydrophobicContact CH2-CG2 3.91Å; W6-T41 HydrophobicContact CZ3-CG2 3.49Å; W6-T41 VanDerWaalsContact CZ3-CG2 3.49Å; R37-T41 WeakPolarHBondContact O-CG2 3.17Å; R37-T41 PolarHBondContact O-N 3.37Å; R37-T41 PolarHBondContact O-OG1 2.97Å; N38-T41 VanDerWaalsContact C-OG1 3.26Å; N38-T41 VanDerWaalsContact CA-OG1 3.26Å; N38-T41 WeakPolarHBondContact CA-OG1 3.38Å; N38-T41 PolarHBondContact O-OG1 3.04Å; Q39-T41 PolarHBondContact O-N 3.29Å; T41-A45 WeakPolarHBondContact O-CB 3.27Å; T41-A45 PolarHBondContact O-N 2.92Å
42R61.7Low57.5Low196 Ų19683.4 Ų83.474%0.7444%0.436SS*.Hα-helixtrans-70.1-41.6177.4-75.9-179.2178.4-167.6-0.9111.8N38 Q39 K44 A45 A46N38-R42 WeakPolarHBondContact O-CG 3.4Å; N38-R42 PolarHBondContact O-N 3.35Å; N38-R42 VanDerWaalsContact O-N 3.1Å; Q39-R42 PolarHBondContact O-N 3.02Å; Q39-R42 VanDerWaalsContact O-N 3.08Å; R42-K44 VanDerWaalsContact C-N 3.33Å; R42-K44 PolarHBondContact O-N 3.21Å; R42-A45 PolarHBondContact O-N 3.47Å; R42-A46 WeakPolarHBondContact O-CB 3.47Å; R42-A46 PolarHBondContact O-N 3Å
43E54.9Low55.6Low88 Ų8886.9 Ų86.941%0.41145%0.446SS..Hα-helixtrans-60.6-42.9176-71.2168.4-173.700110.7Q39 A46 L47Q39-E43 VanDerWaalsContact CG-OE1 3.25Å; Q39-E43 WeakPolarHBondContact CG-OE1 3Å; Q39-E43 PolarHBondContact NE2-OE1 3.5Å; Q39-E43 WeakPolarHBondContact O-CG 3.37Å; Q39-E43 PolarHBondContact O-N 2.93Å; E43-A46 PolarHBondContact O-N 2.69Å; E43-L47 WeakPolarHBondContact O-CD1 3.45Å; E43-L47 WeakPolarHBondContact O-CG 3.13Å; E43-L47 PolarHBondContact O-N 2.55Å; E43-L47 VanDerWaalsContact O-N 3.14Å
44K53.3Low53.6Low77 Ų7795.8 Ų95.834%0.33548%0.479SS..Hα-helixtrans-69.2-37.1174.3-76-173.6177.4-177.20114.1L40 R42 A46 L47 S48L40-K44 PolarHBondContact O-N 2.7Å; L40-K44 VanDerWaalsContact O-N 3.17Å; R42-K44 VanDerWaalsContact C-N 3.33Å; R42-K44 PolarHBondContact O-N 3.21Å; K44-A46 VanDerWaalsContact C-N 3.32Å; K44-L47 PolarHBondContact O-N 2.94Å; K44-S48 PolarHBondContact O-N 3.04Å; K44-S48 PolarHBondContact O-OG 3.38Å
45A53Low51.6Low43 Ų43103 Ų10336%0.35551%0.512SS..Hα-helixtrans-63.2-41.1175.500000111.2T41 R42 L47 S48 A49T41-A45 WeakPolarHBondContact O-CB 3.27Å; T41-A45 PolarHBondContact O-N 2.92Å; R42-A45 PolarHBondContact O-N 3.47Å; A45-L47 VanDerWaalsContact C-N 3.32Å; A45-L47 PolarHBondContact O-N 3.08Å; A45-S48 PolarHBondContact O-N 3.18Å; A45-S48 PolarHBondContact O-OG 2.92Å; A45-A49 PolarHBondContact O-N 2.99Å
46A47.9Very low49.6Very low64 Ų6499.6 Ų99.653%0.52951%0.512SS..Hα-helixtrans-62.2-37.7174.700000112.4R42 E43 K44R42-A46 WeakPolarHBondContact O-CB 3.47Å; R42-A46 PolarHBondContact O-N 3Å; E43-A46 PolarHBondContact O-N 2.69Å; K44-A46 VanDerWaalsContact C-N 3.32Å
47L46Very low47.7Very low112 Ų112104 Ų10459%0.58654%0.54SS*.Hα-helixtrans-69.8-40.1174.7-70.3161.3000112.4E43 K44 A45 A49E43-L47 WeakPolarHBondContact O-CD1 3.45Å; E43-L47 WeakPolarHBondContact O-CG 3.13Å; E43-L47 PolarHBondContact O-N 2.55Å; E43-L47 VanDerWaalsContact O-N 3.14Å; K44-L47 PolarHBondContact O-N 2.94Å; A45-L47 VanDerWaalsContact C-N 3.32Å; A45-L47 PolarHBondContact O-N 3.08Å; L47-A49 PolarHBondContact O-N 2.61Å
48S46.6Very low45.9Very low59 Ų59111.1 Ų111.141%0.41358%0.58SS.*Hα-helixtrans-73.7-23.3-179.170.20000114.4K44 A45 N50 E51K44-S48 PolarHBondContact O-N 3.04Å; K44-S48 PolarHBondContact O-OG 3.38Å; A45-S48 PolarHBondContact O-N 3.18Å; A45-S48 PolarHBondContact O-OG 2.92Å; S48-N50 PolarHBondContact O-N 2.89Å; S48-E51 PolarHBondContact O-N 3.22Å
49A43.6Very low43.9Very low72 Ų72113.8 Ų113.860%0.59560%0.603SS**THydrogen-bonded Turntrans-63.4-20.3179.500000112.9A45 L47A45-A49 PolarHBondContact O-N 2.99Å; L47-A49 PolarHBondContact O-N 2.61Å
50N40.4Very low41.9Very low150 Ų150114.8 Ų114.880%0.80262%0.618SS**THydrogen-bonded Turntrans-87.9-10.1178.8-73-17000114.4S48S48-N50 PolarHBondContact O-N 2.89Å
51E41Very low40.6Very low163 Ų163118.9 Ų118.976%0.76265%0.649SS**THydrogen-bonded Turntrans-115.81.4-177.4-70-172.9157.800114S48 F53S48-E51 PolarHBondContact O-N 3.22Å; E51-F53 PolarHBondContact O-N 3.04Å; E51-F53 VanDerWaalsContact O-N 3.08Å
52A32.4Very low39.4Very low85 Ų85125.6 Ų125.670%0.70268%0.677SS**  trans-87.973.2-174.300000113.3
53F31.6Very low38.2Very low189 Ų189124.9 Ų124.983%0.82968%0.682SS**  trans-118.6121154.9-107.2-86.3000110E51E51-F53 PolarHBondContact O-N 3.04Å; E51-F53 VanDerWaalsContact O-N 3.08Å
54R30.4Very low37.6Very low217 Ų217123.5 Ų123.582%0.81967%0.673SS**  trans76.9100166.4-52.9179-177.7-1770.7116.3
55H32.3Very low37Very low192 Ų192124.2 Ų124.289%0.88968%0.684SS**  -166.4111.2114-88.3-65.1000108.5
56P31.6Very low36.6Very low104 Ų104125.8 Ų125.868%0.67570%0.697SS**  trans-84154.616834.7-28.7000109.6
57N29Very low36.7Very low149 Ų149130.2 Ų130.280%0.79771%0.707SS**  trans91.176.9164.4-46.1-26.1000117.2
58L30.1Very low37.2Very low179 Ų179127.1 Ų127.194%0.93769%0.693SS**  trans-139.895.6137.8-94.4115.2000108.6C60L58-C60 PolarHBondContact O-N 3.08Å
59S28Very low37.9Very low113 Ų113132.9 Ų132.979%0.7971%0.711SS**  trans-78.898.8168.454.40000108.9
60C27.8Very low39Very low106 Ų106129.9 Ų129.972%0.71669%0.685SS**  trans-106.597.2161.6-166.90000107.6L58 F62L58-C60 PolarHBondContact O-N 3.08Å; C60-F62 PolarHBondContact O-N 3.23Å
61S29.8Very low40.5Very low116 Ų116128.3 Ų128.381%0.81168%0.681SS**  trans-7990.9172.354.90000108.9
62F35.5Very low42Very low164 Ų164123 Ų12372%0.71966%0.662SS**  trans-100.4106161.1-135.2-94.1000107.4C60 Y64C60-F62 PolarHBondContact O-N 3.23Å; F62-Y64 PolarHBondContact O-N 3.18Å; F62-Y64 VanDerWaalsContact O-N 3.11Å
63Q37.9Very low44Very low181 Ų181121.4 Ų121.485%0.84664%0.639SS**  trans-72.2102.3174.9-84.5174.6-29.400108.7T65Q63-T65 PolarHBondContact O-N 3.36Å
64Y42.2Very low45.8Very low58 Ų58116.8 Ų116.823%0.22763%0.626CS.*  trans-73.6104.6170.2-156.9-95.4000108.5F62 T68 I79F62-Y64 PolarHBondContact O-N 3.18Å; F62-Y64 VanDerWaalsContact O-N 3.11Å; Y64-T68 WeakPolarHBondContact CE1-OG1 3.35Å; Y64-T68 PolarHBondContact OH-OG1 2.91Å; Y64-I79 HydrophobicContact CD2-CG2 4.36Å; Y64-I79 HydrophobicContact CE2-CG2 3.31Å; Y64-I79 WeakPolarHBondContact OH-CG2 3.42Å
65T40.6Very low48Very low93 Ų93107.7 Ų107.757%0.57160%0.598SS**  trans-70.7142.6172.354.50000109.3Q63 E67 T68Q63-T65 PolarHBondContact O-N 3.36Å; T65-E67 PolarHBondContact O-N 2.94Å; T65-T68 PolarHBondContact O-OG1 3.26Å
66A43.5Very low50.3Low76 Ų7698.8 Ų98.863%0.62856%0.556SS**THydrogen-bonded Turntrans-62.61.2-17800000114.2R15R15-A66 PolarHBondContact NH1-O 2.79Å; R15-A66 PolarHBondContact NH2-O 2.63Å
67E50.1Low52.5Low156 Ų15699 Ų9973%0.72954%0.544SS*.THydrogen-bonded Turntrans-111.38.5-169.7-66.3-175.5165.900114.8T65 F69T65-E67 PolarHBondContact O-N 2.94Å; E67-F69 VanDerWaalsContact O-CD2 3.29Å; E67-F69 WeakPolarHBondContact O-CD2 3.31Å; E67-F69 PolarHBondContact O-N 3.25Å
68T57.8Low54.6Low48 Ų4895.7 Ų95.729%0.29453%0.526SS..  trans-65.2108.4172.922.40000110.9R15 Y64 T65 V70R15-T68 PolarHBondContact NH1-O 3.11Å; Y64-T68 WeakPolarHBondContact CE1-OG1 3.35Å; Y64-T68 PolarHBondContact OH-OG1 2.91Å; T65-T68 PolarHBondContact O-OG1 3.26Å; T68-V70 PolarHBondContact O-N 2.67Å
69F59.7Low57Low179 Ų17988.3 Ų88.379%0.78549%0.487SS*.  trans-71.3110.9175.1-76.9-88.3000110.2E67 T71E67-F69 VanDerWaalsContact O-CD2 3.29Å; E67-F69 WeakPolarHBondContact O-CD2 3.31Å; E67-F69 PolarHBondContact O-N 3.25Å; F69-T71 HydrophobicContact CB-CG2 4.15Å; F69-T71 PolarHBondContact O-N 2.94Å
70V68.5Low59.6Low10 Ų1085.3 Ų85.36%0.06146%0.458CS..  trans-82.696170-1770000108L12 R15 Y16 V19 T68L12-V70 HydrophobicContact CD1-CG2 3.58Å; R15-V70 HydrophobicContact CB-CG2 4.26Å; Y16-V70 HydrophobicContact CD2-CG1 3.78Å; Y16-V70 HydrophobicContact CG-CG1 4.39Å; V19-V70 HydrophobicContact CG2-CG1 4.46Å; V19-V70 WeakPolarHBondContact CG2-O 3.44Å; T68-V70 PolarHBondContact O-N 2.67Å
71T69.9Low61.8Low117 Ų11785 Ų8572%0.71845%0.446SS*.  trans-104.9-14.3179.554.90000113.4F69F69-T71 HydrophobicContact CB-CG2 4.15Å; F69-T71 PolarHBondContact O-N 2.94Å
72S73.2Confident64Low51 Ų5184.8 Ų84.836%0.35743%0.433SS..SBendtrans-139.9156.3-178.375.40000112.4V74 A75 Y76S72-V74 VanDerWaalsContact C-N 3.26Å; S72-V74 PolarHBondContact O-N 3.07Å; S72-A75 PolarHBondContact O-N 3.33Å; S72-A75 WeakPolarHBondContact OG-CB 3.15Å; S72-A75 PolarHBondContact OG-N 3.13Å; S72-A75 VanDerWaalsContact OG-N 3.14Å; S72-Y76 PolarHBondContact O-N 3.35Å; S72-Y76 VanDerWaalsContact O-N 3.1Å
73F75.1Confident66.1Low51 Ų5177.5 Ų77.522%0.22440%0.401CS..Hα-helixtrans-61.2-35.3173.7176.7-117.7000112.2Y16 Y76 R77 D157Y16-F73 HydrophobicContact CE1-CD2 4.09Å; Y16-F73 HydrophobicContact CE2-CB 4.24Å; Y16-F73 HydrophobicContact CE2-CD2 4.26Å; Y16-F73 AromaticContact CZ-CD2 3.59Å; Y16-F73 WeakPolarHBondContact OH-CD2 3.5Å; F73-Y76 AromaticContact CD2-CD1 3.77Å; F73-Y76 HydrophobicContact CD2-CD1 3.77Å; F73-Y76 HydrophobicContact CD2-CE1 4.34Å; F73-Y76 AromaticContact CE2-CD1 3.89Å; F73-Y76 HydrophobicContact CE2-CD1 3.89Å; F73-Y76 HydrophobicContact CE2-CE1 4.06Å; F73-Y76 PolarHBondContact O-N 2.96Å; F73-R77 WeakPolarHBondContact O-CB 3.4Å; F73-R77 PolarHBondContact O-N 2.69Å; F73-D157 WeakPolarHBondContact CZ-O 3.1Å
74V69.8Low67.9Low92 Ų9270.9 Ų70.956%0.55837%0.372SS*.Hα-helixtrans-63.5-45.8177.6-179.90000110.9S72 R77 N78S72-V74 VanDerWaalsContact C-N 3.26Å; S72-V74 PolarHBondContact O-N 3.07Å; V74-R77 PolarHBondContact O-N 2.57Å; V74-N78 WeakPolarHBondContact O-CB 3.4Å; V74-N78 PolarHBondContact O-N 2.8Å; V74-N78 PolarHBondContact O-ND2 3Å; V74-N78 PolarHBondContact O-OD1 2.92Å
75A74.7Confident69.4Low27 Ų2771.4 Ų71.422%0.22338%0.378CS..Hα-helixtrans-61.9-46.3176.400000111.3S72 I79S72-A75 PolarHBondContact O-N 3.33Å; S72-A75 WeakPolarHBondContact OG-CB 3.15Å; S72-A75 PolarHBondContact OG-N 3.13Å; S72-A75 VanDerWaalsContact OG-N 3.14Å; A75-I79 WeakPolarHBondContact O-CB 3.16Å; A75-I79 VanDerWaalsContact O-CD1 3.3Å; A75-I79 WeakPolarHBondContact O-CD1 3.42Å; A75-I79 WeakPolarHBondContact O-CG1 3.33Å; A75-I79 PolarHBondContact O-N 2.9Å; A75-I79 VanDerWaalsContact O-N 3.1Å
76Y80.9Confident70.9Confident5 Ų570.2 Ų70.22%0.0237%0.374CS..Hα-helixtrans-56.1-51.4174.5162-103.9000112.3L12 D13 Y16 Y33 R37 S72 F73 N78 I79 R80L12-Y76 HydrophobicContact CD1-CD2 4.49Å; L12-Y76 HydrophobicContact CD2-CD2 4.11Å; L12-Y76 HydrophobicContact CD2-CE2 4.32Å; L12-Y76 HydrophobicContact CG-CD2 3.93Å; L12-Y76 HydrophobicContact CG-CE2 4.27Å; D13-Y76 VanDerWaalsContact OD1-CE2 3.31Å; D13-Y76 WeakPolarHBondContact OD1-CE2 3.45Å; D13-Y76 PolarHBondContact OD1-OH 2.99Å; Y16-Y76 AromaticContact CD1-CD1 3.71Å; Y16-Y76 HydrophobicContact CD1-CD1 3.71Å; Y16-Y76 AromaticContact CD1-CD2 3.84Å; Y16-Y76 HydrophobicContact CD1-CD2 3.84Å; Y16-Y76 AromaticContact CD1-CE1 3.75Å; Y16-Y76 HydrophobicContact CD1-CE1 3.75Å; Y16-Y76 AromaticContact CD1-CE2 3.88Å; Y16-Y76 HydrophobicContact CD1-CE2 3.88Å; Y16-Y76 AromaticContact CD1-CG 3.73Å; Y16-Y76 HydrophobicContact CD1-CG 3.73Å; Y16-Y76 AromaticContact CD1-CZ 3.82Å; Y16-Y76 HydrophobicContact CD2-CD1 4.24Å; Y16-Y76 HydrophobicContact CD2-CD2 4.19Å; Y16-Y76 AromaticContact CD2-CG 3.74Å; Y16-Y76 HydrophobicContact CD2-CG 3.74Å; Y16-Y76 AromaticContact CE1-CD1 3.82Å; Y16-Y76 HydrophobicContact CE1-CD1 3.82Å; Y16-Y76 AromaticContact CE1-CE1 3.91Å; Y16-Y76 HydrophobicContact CE1-CE1 3.91Å; Y16-Y76 HydrophobicContact CE1-CG 4.23Å; Y16-Y76 HydrophobicContact CE2-CD1 4.36Å; Y16-Y76 HydrophobicContact CE2-CG 4.26Å; Y16-Y76 AromaticContact CG-CD1 3.94Å; Y16-Y76 HydrophobicContact CG-CD1 3.94Å; Y16-Y76 AromaticContact CG-CD2 3.52Å; Y16-Y76 HydrophobicContact CG-CD2 3.52Å; Y16-Y76 HydrophobicContact CG-CE1 4.36Å; Y16-Y76 AromaticContact CG-CE2 3.99Å; Y16-Y76 HydrophobicContact CG-CE2 3.99Å; Y16-Y76 AromaticContact CG-CG 3.47Å; Y16-Y76 HydrophobicContact CG-CG 3.47Å; Y16-Y76 VanDerWaalsContact CG-CG 3.47Å; Y33-Y76 PolarHBondContact OH-OH 3.37Å; R37-Y76 PolarHBondContact NH2-OH 3.47Å; S72-Y76 PolarHBondContact O-N 3.35Å; S72-Y76 VanDerWaalsContact O-N 3.1Å; F73-Y76 AromaticContact CD2-CD1 3.77Å; F73-Y76 HydrophobicContact CD2-CD1 3.77Å; F73-Y76 HydrophobicContact CD2-CE1 4.34Å; F73-Y76 AromaticContact CE2-CD1 3.89Å; F73-Y76 HydrophobicContact CE2-CD1 3.89Å; F73-Y76 HydrophobicContact CE2-CE1 4.06Å; F73-Y76 PolarHBondContact O-N 2.96Å; Y76-N78 PolarHBondContact O-N 3.17Å; Y76-I79 PolarHBondContact O-N 3.49Å; Y76-R80 VanDerWaalsContact CZ-CD 3.49Å; Y76-R80 VanDerWaalsContact O-CB 3.23Å; Y76-R80 WeakPolarHBondContact O-CB 3.13Å; Y76-R80 PolarHBondContact O-N 3.44Å; Y76-R80 VanDerWaalsContact OH-CD 3.24Å; Y76-R80 WeakPolarHBondContact OH-CD 3.43Å
77R78.3Confident72.1Confident108 Ų10868.5 Ų68.541%0.40835%0.354SS..Hα-helixtrans-59.4-49.8-178.1177.3-179.7167.4170.6-2.9111.2F73 V74 I79 R80 E81F73-R77 WeakPolarHBondContact O-CB 3.4Å; F73-R77 PolarHBondContact O-N 2.69Å; V74-R77 PolarHBondContact O-N 2.57Å; R77-I79 PolarHBondContact O-N 2.96Å; R77-R80 PolarHBondContact O-N 3.01Å; R77-E81 WeakPolarHBondContact O-CB 3.42Å; R77-E81 PolarHBondContact O-N 2.72Å
78N73.2Confident73.2Confident79 Ų7967.4 Ų67.442%0.42234%0.344SS..Hα-helixtrans-61.7-45-177.7-69.2-7.2000111.7V74 Y76 E81 Q82V74-N78 WeakPolarHBondContact O-CB 3.4Å; V74-N78 PolarHBondContact O-N 2.8Å; V74-N78 PolarHBondContact O-ND2 3Å; V74-N78 PolarHBondContact O-OD1 2.92Å; Y76-N78 PolarHBondContact O-N 3.17Å; N78-E81 PolarHBondContact O-N 2.89Å; N78-Q82 WeakPolarHBondContact O-CG 3.38Å; N78-Q82 PolarHBondContact O-N 3.17Å; N78-Q82 VanDerWaalsContact O-N 3.1Å
79I80.4Confident73.8Confident24 Ų2466.6 Ų66.612%0.12334%0.344CS..Hα-helixtrans-66.2-43.8178.8-64.6163.9000110.3L12 Y64 A75 Y76 R77 E81 Q82 L83L12-I79 HydrophobicContact CD1-CB 4.16Å; L12-I79 HydrophobicContact CD1-CD1 4.3Å; L12-I79 HydrophobicContact CD1-CG2 3.82Å; L12-I79 HydrophobicContact CD2-CB 4.05Å; L12-I79 HydrophobicContact CD2-CG2 3.71Å; L12-I79 HydrophobicContact CG-CG2 4.39Å; Y64-I79 HydrophobicContact CD2-CG2 4.36Å; Y64-I79 HydrophobicContact CE2-CG2 3.31Å; Y64-I79 WeakPolarHBondContact OH-CG2 3.42Å; A75-I79 WeakPolarHBondContact O-CB 3.16Å; A75-I79 VanDerWaalsContact O-CD1 3.3Å; A75-I79 WeakPolarHBondContact O-CD1 3.42Å; A75-I79 WeakPolarHBondContact O-CG1 3.33Å; A75-I79 PolarHBondContact O-N 2.9Å; A75-I79 VanDerWaalsContact O-N 3.1Å; Y76-I79 PolarHBondContact O-N 3.49Å; R77-I79 PolarHBondContact O-N 2.96Å; I79-E81 VanDerWaalsContact C-N 3.31Å; I79-E81 PolarHBondContact O-N 3.21Å; I79-Q82 PolarHBondContact O-N 2.75Å; I79-L83 HydrophobicContact CG2-CD1 4.23Å; I79-L83 HydrophobicContact CG2-CG 4.48Å; I79-L83 WeakPolarHBondContact O-CG 3.4Å; I79-L83 PolarHBondContact O-N 3.01Å
80R82.1Confident74.2Confident50 Ų5063 Ų6319%0.18934%0.339CS..Hα-helixtrans-63.4-40.8-179.8-168168-178.4-77.2-9.7111.4L12 D13 Y76 R77 L83 L84L12-R80 HydrophobicContact CD2-CB 3.59Å; L12-R80 HydrophobicContact CD2-CG 4.2Å; D13-R80 WeakPolarHBondContact OD1-CD 3.47Å; D13-R80 IonicContact OD1-NE 2.98Å; D13-R80 PolarHBondContact OD1-NE 3.31Å; D13-R80 IonicContact OD2-NE 2.63Å; Y76-R80 VanDerWaalsContact CZ-CD 3.49Å; Y76-R80 VanDerWaalsContact O-CB 3.23Å; Y76-R80 WeakPolarHBondContact O-CB 3.13Å; Y76-R80 PolarHBondContact O-N 3.44Å; Y76-R80 VanDerWaalsContact OH-CD 3.24Å; Y76-R80 WeakPolarHBondContact OH-CD 3.43Å; R77-R80 PolarHBondContact O-N 3.01Å; R80-L83 PolarHBondContact O-N 3.31Å; R80-L84 HydrophobicContact CG-CD1 4.18Å; R80-L84 HydrophobicContact CG-CG 4.47Å; R80-L84 WeakPolarHBondContact O-CB 3.37Å; R80-L84 VanDerWaalsContact O-CG 3.24Å; R80-L84 WeakPolarHBondContact O-CG 3.32Å; R80-L84 PolarHBondContact O-N 3.07Å
81E74.6Confident73.5Confident99 Ų9967.8 Ų67.846%0.46337%0.371SS..Hα-helixtrans-59.2-45.9174.1-176.6172.6-171.400111.3R77 N78 I79 L83 L84 L85R77-E81 WeakPolarHBondContact O-CB 3.42Å; R77-E81 PolarHBondContact O-N 2.72Å; N78-E81 PolarHBondContact O-N 2.89Å; I79-E81 VanDerWaalsContact C-N 3.31Å; I79-E81 PolarHBondContact O-N 3.21Å; E81-L83 PolarHBondContact O-N 3.11Å; E81-L84 PolarHBondContact O-N 2.87Å; E81-L85 HydrophobicContact CG-CD1 4Å; E81-L85 HydrophobicContact CG-CG 4.41Å; E81-L85 WeakPolarHBondContact O-CB 3.31Å; E81-L85 VanDerWaalsContact O-CG 3.25Å; E81-L85 WeakPolarHBondContact O-CG 3.2Å; E81-L85 PolarHBondContact O-N 2.58Å
82Q77Confident72.3Confident113 Ų11371.4 Ų71.453%0.52838%0.376SS..Hα-helixtrans-60.5-44.2176-71.4175-3.300112.8N78 I79 L84 L85 S86N78-Q82 WeakPolarHBondContact O-CG 3.38Å; N78-Q82 PolarHBondContact O-N 3.17Å; N78-Q82 VanDerWaalsContact O-N 3.1Å; I79-Q82 PolarHBondContact O-N 2.75Å; Q82-L84 PolarHBondContact O-N 3.35Å; Q82-L85 PolarHBondContact O-N 3.28Å; Q82-S86 PolarHBondContact O-N 3.09Å
83L78.3Confident70.8Confident11 Ų1174.5 Ų74.56%0.05840%0.395CS..Hα-helixtrans-63.8-41177-67.9173.5000111.5V5 Q8 V9 L12 I79 R80 E81 S86 L87V5-L83 HydrophobicContact CG1-CB 4.4Å; V5-L83 HydrophobicContact CG1-CD2 4.16Å; Q8-L83 HydrophobicContact CB-CD1 4.12Å; Q8-L83 HydrophobicContact CB-CD2 3.97Å; Q8-L83 VanDerWaalsContact OE1-CD2 3.32Å; V9-L83 HydrophobicContact CG2-CB 3.65Å; V9-L83 HydrophobicContact CG2-CD1 3.87Å; V9-L83 HydrophobicContact CG2-CG 4.35Å; L12-L83 HydrophobicContact CB-CD1 4.48Å; L12-L83 HydrophobicContact CD2-CD1 4.05Å; I79-L83 HydrophobicContact CG2-CD1 4.23Å; I79-L83 HydrophobicContact CG2-CG 4.48Å; I79-L83 WeakPolarHBondContact O-CG 3.4Å; I79-L83 PolarHBondContact O-N 3.01Å; R80-L83 PolarHBondContact O-N 3.31Å; E81-L83 PolarHBondContact O-N 3.11Å; L83-S86 PolarHBondContact O-N 3.19Å; L83-S86 PolarHBondContact O-OG 2.99Å; L83-L87 PolarHBondContact O-N 3.1Å; L83-L87 VanDerWaalsContact O-N 3.12Å
84L76.6Confident69Low42 Ų4281.1 Ų81.122%0.2243%0.426CS..Hα-helixtrans-68.9-39.4177-68.8173.6000112.3R80 E81 Q82 S86 L87 Y88R80-L84 HydrophobicContact CG-CD1 4.18Å; R80-L84 HydrophobicContact CG-CG 4.47Å; R80-L84 WeakPolarHBondContact O-CB 3.37Å; R80-L84 VanDerWaalsContact O-CG 3.24Å; R80-L84 WeakPolarHBondContact O-CG 3.32Å; R80-L84 PolarHBondContact O-N 3.07Å; E81-L84 PolarHBondContact O-N 2.87Å; Q82-L84 PolarHBondContact O-N 3.35Å; L84-S86 PolarHBondContact O-N 3.36Å; L84-L87 PolarHBondContact O-N 2.98Å; L84-L87 VanDerWaalsContact O-N 3.1Å; L84-Y88 HydrophobicContact CB-CD2 4.34Å; L84-Y88 HydrophobicContact CD2-CD2 4.15Å; L84-Y88 HydrophobicContact CD2-CE2 3.71Å; L84-Y88 WeakPolarHBondContact O-CD2 3.25Å; L84-Y88 PolarHBondContact O-N 3.05Å
85L72.7Confident67.3Low68 Ų6886.2 Ų86.236%0.35644%0.441SS..Hα-helixtrans-61.1-34.6172.7-73.7168.7000111.4E81 Q82 L87 G89 P90E81-L85 HydrophobicContact CG-CD1 4Å; E81-L85 HydrophobicContact CG-CG 4.41Å; E81-L85 WeakPolarHBondContact O-CB 3.31Å; E81-L85 VanDerWaalsContact O-CG 3.25Å; E81-L85 WeakPolarHBondContact O-CG 3.2Å; E81-L85 PolarHBondContact O-N 2.58Å; Q82-L85 PolarHBondContact O-N 3.28Å; L85-L87 VanDerWaalsContact C-N 3.35Å; L85-G89 CarbonylContact O-C 3.55Å; L85-G89 WeakPolarHBondContact O-CA 3.37Å; L85-G89 PolarHBondContact O-N 2.59Å; L85-P90 HydrophobicContact CD2-CB 4.49Å
86S71.7Confident65.1Low69 Ų6990.9 Ų90.948%0.48347%0.471SS..Hα-helixtrans-71.4-28174.579.40000113.5V5 Q82 L83 L84V5-S86 WeakPolarHBondContact CG1-OG 3.46Å; Q82-S86 PolarHBondContact O-N 3.09Å; L83-S86 PolarHBondContact O-N 3.19Å; L83-S86 PolarHBondContact O-OG 2.99Å; L84-S86 PolarHBondContact O-N 3.36Å
87L69.7Low62.8Low40 Ų4095.3 Ų95.321%0.20951%0.508CS..Hα-helixtrans-81.3-43.2176.8-79.5167.7000113V5 W6 V9 L83 L84 L85V5-L87 HydrophobicContact CB-CD2 3.97Å; V5-L87 HydrophobicContact CB-CG 4.17Å; V5-L87 HydrophobicContact CG1-CD1 3.96Å; V5-L87 HydrophobicContact CG1-CD2 4Å; V5-L87 HydrophobicContact CG1-CG 3.62Å; W6-L87 HydrophobicContact CD2-CD1 3.91Å; W6-L87 HydrophobicContact CE3-CD1 4.25Å; W6-L87 HydrophobicContact CG-CD1 4.39Å; W6-L87 HydrophobicContact CG-CD2 4.46Å; W6-L87 HydrophobicContact CH2-CD1 4.28Å; W6-L87 HydrophobicContact CZ2-CD1 3.94Å; W6-L87 HydrophobicContact CZ3-CD1 4.41Å; V9-L87 HydrophobicContact CG2-CD1 4.21Å; L83-L87 PolarHBondContact O-N 3.1Å; L83-L87 VanDerWaalsContact O-N 3.12Å; L84-L87 PolarHBondContact O-N 2.98Å; L84-L87 VanDerWaalsContact O-N 3.1Å; L85-L87 VanDerWaalsContact C-N 3.35Å
88Y73.1Confident60.5Low133 Ų13394.7 Ų94.752%0.52252%0.521SS..Hα-helixtrans-111.1-8.3-168.3-61.5-68.5000113.8W6 L84W6-Y88 WeakPolarHBondContact CH2-OH 3.32Å; W6-Y88 VanDerWaalsContact CZ2-OH 3.26Å; W6-Y88 WeakPolarHBondContact CZ2-OH 3.09Å; L84-Y88 HydrophobicContact CB-CD2 4.34Å; L84-Y88 HydrophobicContact CD2-CD2 4.15Å; L84-Y88 HydrophobicContact CD2-CE2 3.71Å; L84-Y88 WeakPolarHBondContact O-CD2 3.25Å; L84-Y88 PolarHBondContact O-N 3.05Å
89G70.9Confident58.7Low30 Ų3096.9 Ų96.931%0.30954%0.539SS..  trans74.2175-16900000112.6L85L85-G89 CarbonylContact O-C 3.55Å; L85-G89 WeakPolarHBondContact O-CA 3.37Å; L85-G89 PolarHBondContact O-N 2.59Å
90P67Low56.2Low103 Ų103104.2 Ų104.267%0.66957%0.573SS**SBendtrans-64.9147.7172.527.9-33.5000111L85 K92L85-P90 HydrophobicContact CD2-CB 4.49Å; P90-K92 PolarHBondContact O-N 2.79Å
91P54Low53.7Low112 Ų112111.6 Ų111.673%0.72761%0.607SS**PPolyproline II helixtrans-57.6128.3173.723.8-31.7000109.6P93P91-P93 WeakPolarHBondContact O-CD 3.12Å
92K45.7Very low51.4Low193 Ų193111.6 Ų111.684%0.83962%0.617SS**PPolyproline II helixtrans-61.5125177.6-69.8-179.6-179.5175.70108.8P90 H94P90-K92 PolarHBondContact O-N 2.79Å; K92-H94 PolarHBondContact O-N 2.87Å
93P40.1Very low49.2Very low115 Ų115113.6 Ų113.675%0.74763%0.631SS**PPolyproline II helixtrans-66.7122.7172.626.7-31.6000108.6P91 K95P91-P93 WeakPolarHBondContact O-CD 3.12Å; P93-K95 PolarHBondContact O-N 3.36Å
94H38.9Very low46.7Very low190 Ų190118.8 Ų118.888%0.8866%0.663SS**  trans-65.6101.4170.9-84.9-78.1000109.1K92 C96K92-H94 PolarHBondContact O-N 2.87Å; H94-C96 PolarHBondContact O-N 3.46Å
95K32.7Very low44.6Very low200 Ų200126.4 Ų126.487%0.8770%0.695SS**  trans-75.898.7160.7-76.6-175.4177-178.60107.7P93P93-K95 PolarHBondContact O-N 3.36Å
96C28.6Very low42.3Very low125 Ų125129.3 Ų129.385%0.84572%0.715SS**  trans-72.8125.2159.5-109.70000108.1H94 S98H94-C96 PolarHBondContact O-N 3.46Å; C96-S98 PolarHBondContact O-N 2.84Å
97A34Very low40.3Very low98 Ų98137.1 Ų137.181%0.8173%0.734SS**  trans-64.1114.5172.800000109.1
98S29.7Very low38.4Very low95 Ų95140.2 Ų140.266%0.66476%0.759SS**  trans-66.2130.4166.750.60000109.7C96 Q100C96-S98 PolarHBondContact O-N 2.84Å; S98-Q100 PolarHBondContact O-N 3.08Å
99P34.5Very low36.2Very low124 Ų124144.3 Ų144.381%0.80578%0.775SS**  trans-74.5110.1158.817.7-6.2000107.9F101P99-F101 PolarHBondContact O-N 3.43Å; P99-F101 VanDerWaalsContact O-N 3.11Å
100Q28.1Very low34.3Very low178 Ų178150.7 Ų150.783%0.83280%0.802SS**  trans-65.8103.3161.1-75.9-178.1-24.800108.1S98S98-Q100 PolarHBondContact O-N 3.08Å
101F30.7Very low32.3Very low206 Ų206152.5 Ų152.590%0.90481%0.806SS**  trans-141.498.9149.1-101.9-78.8000109.3P99P99-F101 PolarHBondContact O-N 3.43Å; P99-F101 VanDerWaalsContact O-N 3.11Å
102S26.1Very low31.2Very low98 Ų98152.1 Ų152.169%0.68581%0.806SS**  trans-63127.115750.60000109.5
103L30.1Very low30.3Very low155 Ų155148.7 Ų148.781%0.81280%0.801SS**  -172.3125.6116.7-119.588.8000111.7
104T26.1Very low29.9Very low120 Ų120152.9 Ų152.974%0.73681%0.808SS**  trans-38.9131.7157.348.90000115
105K31.5Very low29.3Very low203 Ų203153.1 Ų153.188%0.88381%0.81SS**  178.7124.4121.1-102.6171.3179.61740113.1
106T25.2Very low28.9Very low128 Ų128149 Ų14979%0.78580%0.803SS**  trans-55.7140.2157.745.20000113.6
107R30.6Very low28.8Very low233 Ų233147.4 Ų147.488%0.87979%0.793SS**  trans172.6107.7143-99.5172.2-176.9-171.1-0.4108.6
108S29.3Very low28.4Very low106 Ų106150.4 Ų150.474%0.74180%0.795SS**  81123.688.369.80000113.8
109Y26.7Very low28.2Very low219 Ų219154 Ų15486%0.85981%0.806SS**  trans-28.3139.2166.9-93.7-108000115.2
110D30.6Very low27.7Very low164 Ų164154.8 Ų154.888%0.87780%0.803SS**  -164.1154.3117.4-101-20.5000114.2
111D25.9Very low27.5Very low140 Ų140157.2 Ų157.275%0.74981%0.807SS**  trans-72.6149.7-165.6-1601.9000114.6
112S30.8Very low27.2Very low104 Ų104151.4 Ų151.473%0.72779%0.792SS**  trans164.3102.8142.546.30000112.9
113T26.3Very low27.1Very low121 Ų121155.1 Ų155.174%0.74280%0.8SS**  trans27.5106.3133.157.90000118.5
114K30.6Very low26.8Very low203 Ų203153.3 Ų153.388%0.88380%0.796SS**  trans-173119.3130.2-101.1163.9-171.3-176.40109.2P116K114-P116 WeakPolarHBondContact O-CD 3.39Å
115Q26.5Very low26.8Very low196 Ų196155.7 Ų155.792%0.91680%0.796SS**  trans-53144.8167.4-76.4178-27.800110.4
116P25.3Very low26.4Very low112 Ų112149.7 Ų149.773%0.72778%0.78SS**  trans-127.4113.6133.115.94.4000110.8K114K114-P116 WeakPolarHBondContact O-CD 3.39Å
117S26.5Very low26.6Very low92 Ų92151.8 Ų151.864%0.64378%0.784SS**  trans13.9122.213554.90000118.8L119S117-L119 PolarHBondContact O-N 3.34Å
118L25.4Very low26.4Very low162 Ų162144.8 Ų144.885%0.84877%0.77SS**  trans32.679.8134.7-64.2165.8000115.3N120L118-N120 PolarHBondContact O-N 3.33Å
119L25.8Very low26.2Very low170 Ų170145.2 Ų145.289%0.8976%0.764SS**  trans-71.892.1155.4-86.2125.5000107.9S117 Y121S117-L119 PolarHBondContact O-N 3.34Å; L119-Y121 PolarHBondContact O-N 2.8Å
120N24Very low26.2Very low141 Ų141138.9 Ų138.975%0.75476%0.757SS**  trans-47.5108.8156.3-83.3-22.9000107.8L118 S122L118-N120 PolarHBondContact O-N 3.33Å; N120-S122 PolarHBondContact O-N 3.39Å
121Y24.5Very low26.2Very low229 Ų229135.5 Ų135.590%0.89875%0.746SS**  trans-68.285.3162-133.7-91000106L119 M123L119-Y121 PolarHBondContact O-N 2.8Å; Y121-M123 PolarHBondContact O-N 3.49Å; Y121-M123 VanDerWaalsContact O-N 3.15Å
122S23.1Very low26.4Very low84 Ų84134.2 Ų134.259%0.58775%0.748SS**  trans-64.4115.5164.262.10000105.8N120 T124N120-S122 PolarHBondContact O-N 3.39Å; S122-T124 PolarHBondContact O-N 2.91Å
123M24.3Very low26.3Very low176 Ų176135.2 Ų135.287%0.86775%0.745SS**  trans-55.288.2161.3-85.1-81.1-77.200106.7Y121 K125Y121-M123 PolarHBondContact O-N 3.49Å; Y121-M123 VanDerWaalsContact O-N 3.15Å; M123-K125 PolarHBondContact O-N 2.86Å; M123-K125 VanDerWaalsContact O-N 3.09Å
124T23.9Very low26.3Very low117 Ų117139.5 Ų139.572%0.71875%0.749SS**  trans-64.9110.9164.232.90000104.5S122 S126S122-T124 PolarHBondContact O-N 2.91Å; T124-S126 PolarHBondContact O-N 2.83Å
125K25.8Very low26.3Very low169 Ų169137 Ų13774%0.73575%0.745SS**  trans-40.4103.6171.4-82.9-177.6165.2-174.90108.2M123M123-K125 PolarHBondContact O-N 2.86Å; M123-K125 VanDerWaalsContact O-N 3.09Å
126S24.5Very low26.5Very low78 Ų78133.3 Ų133.355%0.54574%0.736SS.*  trans-63.2138.5168.7129.70000106.3T124 C128 D129T124-S126 PolarHBondContact O-N 2.83Å; S126-C128 PolarHBondContact O-N 3.48Å; S126-C128 PolarHBondContact OG-SG 2.81Å; S126-D129 PolarHBondContact O-N 2.82Å
127I27.4Very low26.7Very low172 Ų172134.6 Ų134.688%0.88274%0.744SS**THydrogen-bonded Turntrans-72.346.7-175.1-63.6159.5000110.1
128C27.8Very low27.4Very low86 Ų86134 Ų13458%0.58175%0.752SS**THydrogen-bonded Turntrans-112.2-1.5163.559.10000112.2S126 A130S126-C128 PolarHBondContact O-N 3.48Å; S126-C128 PolarHBondContact OG-SG 2.81Å; C128-A130 PolarHBondContact O-N 2.95Å; C128-A130 VanDerWaalsContact O-N 3.14Å
129D25.3Very low28.1Very low115 Ų115135.3 Ų135.362%0.61575%0.746SS**THydrogen-bonded Turntrans-72.79.3170.8-88-7.6000113.8S126S126-D129 PolarHBondContact O-N 2.82Å
130A27Very low29.5Very low85 Ų85133.2 Ų133.270%0.70274%0.74SS**THydrogen-bonded Turntrans-126.314.1-173.300000115.3C128C128-A130 PolarHBondContact O-N 2.95Å; C128-A130 VanDerWaalsContact O-N 3.14Å
131S30.3Very low31.1Very low94 Ų94130.1 Ų130.166%0.65772%0.721SS**  trans-120.141.9168.767.70000111.8D133S131-D133 PolarHBondContact O-N 2.92Å; S131-D133 VanDerWaalsContact O-N 3.09Å
132S29.2Very low33Very low113 Ų113123.1 Ų123.179%0.7970%0.702SS**  trans-77.357.5160.7170.10000109Y134S132-Y134 PolarHBondContact O-N 2.91Å
133D28Very low35.2Very low124 Ų124120.2 Ų120.266%0.66368%0.68SS**  trans-90.199176.8-77.1-22.8000109.3S131S131-D133 PolarHBondContact O-N 2.92Å; S131-D133 VanDerWaalsContact O-N 3.09Å
134Y27.2Very low37.1Very low211 Ų211113 Ų11383%0.82765%0.651SS**  trans48.877.6148.8-54.3-81.4000118.7S132S132-Y134 PolarHBondContact O-N 2.91Å
135L30Very low39Very low152 Ų152110 Ų11080%0.79663%0.629SS**  trans-82.6117.3143.1-77.6169.8000108.5
136T31.4Very low40.8Very low118 Ų118102.1 Ų102.172%0.72460%0.595SS**  trans-43.5134.5168.344.40000111.3G138T136-G138 PolarHBondContact O-N 2.79Å
137P29.9Very low43.1Very low139 Ų13998.5 Ų98.590%0.90357%0.569SS**THydrogen-bonded Turntrans-69.7102.9179.828.8-30.9000108.6
138G40.8Very low45.2Very low78 Ų7891.5 Ų91.580%0.80454%0.537SS*.THydrogen-bonded Turntrans172.9-18.2175.700000119.4T136T136-G138 PolarHBondContact O-N 2.79Å
139R40.5Very low47.7Very low191 Ų19187.5 Ų87.572%0.72151%0.51SS*.  trans-141.1110.9-178.2-164.7173.9171.9178.3-4.6112.7E145R139-E145 IonicContact NH2-OE1 3.17Å; R139-E145 PolarHBondContact NH2-OE1 2.75Å; R139-E145 VanDerWaalsContact NH2-OE1 3.17Å
140T54Low49.8Very low125 Ų12583.7 Ų83.777%0.76749%0.492SS*.PPolyproline II helixtrans-74.2122168.634.90000109.5T142T140-T142 PolarHBondContact O-N 2.87Å
141E58.2Low52.1Low77 Ų7781.6 Ų81.636%0.3648%0.479SS..PPolyproline II helixtrans-61.5133.3172.5-63.7-157.3127.500109.8R513 K596E141-R513 IonicContact OE2-CZ 3.85Å; E141-R513 IonicContact OE2-NE 3.03Å; E141-R513 IonicContact OE2-NH2 3.82Å; E141-R513 PolarHBondContact OE2-NH2 2.85Å; E141-R513 VanDerWaalsContact OE2-NH2 3.11Å; E141-K596 IonicContact OE1-NZ 2.78Å; E141-K596 PolarHBondContact OE1-NZ 3.2Å
142T64.9Low54.8Low81 Ų8178.6 Ų78.650%0.49746%0.455SS..PPolyproline II helixtrans-76.1149.7171.568.30000109.4T140 G144 E145 S146T140-T142 PolarHBondContact O-N 2.87Å; T142-G144 PolarHBondContact O-N 2.91Å; T142-E145 WeakPolarHBondContact O-CA 3.25Å; T142-E145 WeakPolarHBondContact O-CB 3.43Å; T142-E145 PolarHBondContact O-N 3.34Å; T142-E145 WeakPolarHBondContact OG1-CG 3.39Å; T142-E145 PolarHBondContact OG1-N 2.99Å; T142-S146 PolarHBondContact O-N 2.83Å; T142-S146 PolarHBondContact O-OG 3.47Å
143L68.3Low57.6Low23 Ų2374.9 Ų74.912%0.1243%0.425CS..Hα-helixtrans-52.6-32.5175.4-81.7166.3000113.2S146 Y147 N531L143-S146 PolarHBondContact O-N 3.49Å; L143-Y147 HydrophobicContact CD2-CD2 4.2Å; L143-Y147 HydrophobicContact CD2-CE2 3.9Å; L143-Y147 PolarHBondContact O-N 2.8Å; L143-N531 HydrophobicContact CD1-CB 4.29Å; L143-N531 VanDerWaalsContact CD1-ND2 3.31Å; L143-N531 WeakPolarHBondContact CD1-ND2 3.17Å; L143-N531 WeakPolarHBondContact CD1-OD1 3.22Å
144G65.6Low60.6Low26 Ų2670.5 Ų70.527%0.26840%0.401SS..Hα-helixtrans-66.5-36.2175.400000113.8T142 A148T142-G144 PolarHBondContact O-N 2.91Å; G144-A148 WeakPolarHBondContact O-CB 3.43Å; G144-A148 PolarHBondContact O-N 2.63Å
145E63.9Low63.7Low54 Ų5462.5 Ų62.525%0.25237%0.372SS..Hα-helixtrans-69.4-40.2170.4-66.5176.9-172.900110.7R139 T142 Y147 A148 K596R139-E145 IonicContact NH2-OE1 3.17Å; R139-E145 PolarHBondContact NH2-OE1 2.75Å; R139-E145 VanDerWaalsContact NH2-OE1 3.17Å; T142-E145 WeakPolarHBondContact O-CA 3.25Å; T142-E145 WeakPolarHBondContact O-CB 3.43Å; T142-E145 PolarHBondContact O-N 3.34Å; T142-E145 WeakPolarHBondContact OG1-CG 3.39Å; T142-E145 PolarHBondContact OG1-N 2.99Å; E145-Y147 VanDerWaalsContact C-N 3.33Å; E145-Y147 PolarHBondContact O-N 2.88Å; E145-A148 WeakPolarHBondContact O-CB 3.21Å; E145-A148 PolarHBondContact O-N 2.98Å; E145-K596 IonicContact OE2-NZ 2.8Å; E145-K596 PolarHBondContact OE2-NZ 2.9Å
146S63.4Low66.7Low3 Ų355.7 Ų55.72%0.02134%0.336CS..Hα-helixtrans-67.6-27.7-177.8-620000114.8T142 L143 R513 R593T142-S146 PolarHBondContact O-N 2.83Å; T142-S146 PolarHBondContact O-OG 3.47Å; L143-S146 PolarHBondContact O-N 3.49Å; S146-R513 PolarHBondContact O-NH1 3.27Å; S146-R513 WeakPolarHBondContact OG-CD 3.45Å; S146-R513 PolarHBondContact OG-NE 3.48Å; S146-R593 VanDerWaalsContact O-CD 3.22Å; S146-R593 WeakPolarHBondContact O-CD 3.38Å
147Y71.6Confident69.6Low2 Ų251.7 Ų51.71%0.00831%0.31CS..THydrogen-bonded Turntrans-118.935.1176.9-65.8-77.3000111.8L143 E145 F149 A507 L509 C517 E576L143-Y147 HydrophobicContact CD2-CD2 4.2Å; L143-Y147 HydrophobicContact CD2-CE2 3.9Å; L143-Y147 PolarHBondContact O-N 2.8Å; E145-Y147 VanDerWaalsContact C-N 3.33Å; E145-Y147 PolarHBondContact O-N 2.88Å; Y147-F149 AromaticContact CD1-CE2 3.77Å; Y147-F149 HydrophobicContact CD1-CE2 3.77Å; Y147-F149 HydrophobicContact CD1-CZ 4.27Å; Y147-F149 HydrophobicContact CG-CE2 4.49Å; Y147-F149 WeakPolarHBondContact O-CD2 2.96Å; Y147-F149 PolarHBondContact O-N 2.78Å; Y147-A507 HydrophobicContact CE1-CB 3.62Å; Y147-A507 WeakPolarHBondContact OH-CB 3.39Å; Y147-L509 VanDerWaalsContact OH-CD2 3.26Å; Y147-L509 WeakPolarHBondContact OH-CD2 3.22Å; Y147-C517 HydrophobicContact CD1-CB 4.19Å; Y147-C517 HydrophobicContact CD2-CB 3.49Å; Y147-C517 VanDerWaalsContact CD2-CB 3.49Å; Y147-C517 HydrophobicContact CE1-CB 4.08Å; Y147-C517 HydrophobicContact CE2-CB 3.35Å; Y147-C517 HydrophobicContact CG-CB 3.91Å; Y147-E576 HydrophobicContact CE1-CB 4.35Å; Y147-E576 PolarHBondContact OH-OE1 3.17Å
148A72.5Confident72.5Confident24 Ų2446 Ų4620%0.19827%0.271CS..  trans-72.257.5174.200000112G144 E145 S150 Q594G144-A148 WeakPolarHBondContact O-CB 3.43Å; G144-A148 PolarHBondContact O-N 2.63Å; E145-A148 WeakPolarHBondContact O-CB 3.21Å; E145-A148 PolarHBondContact O-N 2.98Å; A148-S150 PolarHBondContact O-N 3.46Å; A148-S150 VanDerWaalsContact O-N 3.12Å; A148-S150 PolarHBondContact O-OG 3.05Å; A148-Q594 PolarHBondContact O-N 3.02Å; A148-Q594 VanDerWaalsContact O-N 3.14Å
149F79Confident74.9Confident2 Ų242.5 Ų42.51%0.00923%0.234CC..EExtended strand (participates in β ladder)trans-57.8118.9168.2-65.3-73.9000108.5Y147 L529 L560 I572 L579 W591 R592 R593Y147-F149 AromaticContact CD1-CE2 3.77Å; Y147-F149 HydrophobicContact CD1-CE2 3.77Å; Y147-F149 HydrophobicContact CD1-CZ 4.27Å; Y147-F149 HydrophobicContact CG-CE2 4.49Å; Y147-F149 WeakPolarHBondContact O-CD2 2.96Å; Y147-F149 PolarHBondContact O-N 2.78Å; F149-L529 HydrophobicContact CB-CD1 4.41Å; F149-L529 HydrophobicContact CD2-CD1 3.68Å; F149-L529 HydrophobicContact CD2-CD2 4.37Å; F149-L529 HydrophobicContact CE2-CD2 4.49Å; F149-L560 HydrophobicContact CB-CD1 4.04Å; F149-L560 HydrophobicContact CB-CD2 4.19Å; F149-L560 WeakPolarHBondContact O-CD2 3.46Å; F149-I572 HydrophobicContact CZ-CG2 4.21Å; F149-L579 HydrophobicContact CD1-CB 3.98Å; F149-L579 HydrophobicContact CD2-CB 4.39Å; F149-L579 HydrophobicContact CD2-CD1 4.19Å; F149-L579 HydrophobicContact CE1-CB 3.99Å; F149-L579 HydrophobicContact CE2-CB 4.35Å; F149-L579 HydrophobicContact CE2-CD1 4.24Å; F149-L579 HydrophobicContact CG-CB 4.19Å; F149-L579 HydrophobicContact CZ-CB 4.17Å; F149-W591 HydrophobicContact CB-CB 4.37Å; F149-R592 WeakPolarHBondContact CA-O 3.37Å; F149-R593 HydrophobicContact CD1-CB 4.02Å; F149-R593 HydrophobicContact CE1-CB 4.04Å
150S70.9Confident77.4Confident36 Ų3638 Ų3825%0.25223%0.231SC..EExtended strand (participates in β ladder)trans-159.3126.2-174.143.50000108.5A148 R592 Q594A148-S150 PolarHBondContact O-N 3.46Å; A148-S150 VanDerWaalsContact O-N 3.12Å; A148-S150 PolarHBondContact O-OG 3.05Å; S150-R592 PolarHBondContact N-O 3.17Å; S150-R592 VanDerWaalsContact O-O 3.12Å; S150-Q594 WeakPolarHBondContact OG-CB 3.3Å; S150-Q594 WeakPolarHBondContact OG-CG 3.37Å; S150-Q594 PolarHBondContact OG-NE2 2.91Å; S150-Q594 PolarHBondContact OG-OE1 3.26Å
151G75.4Confident79.1Confident40 Ų4032.8 Ų32.841%0.41220%0.203SC..EExtended strand (participates in β ladder)trans99124.5-171.400000112.5E153 W591 R592G151-E153 PolarHBondContact O-N 3.04Å; G151-W591 WeakPolarHBondContact O-CA 3.49Å; G151-R592 PolarHBondContact O-N 3.03Å
152I86.2Confident80.8Confident31 Ų3129.4 Ų29.416%0.15919%0.188CC..EExtended strand (participates in β ladder)trans-79101.8172.1-65.2170000108.3R36 I155 I589 I590 W591R36-I152 PolarHBondContact NE-O 3.03Å; R36-I152 PolarHBondContact NH2-O 3.38Å; I152-I155 HydrophobicContact CG2-CD1 3.99Å; I152-I155 HydrophobicContact CG2-CG1 3.6Å; I152-I589 HydrophobicContact CB-CG2 4.24Å; I152-I589 HydrophobicContact CD1-CG2 4.42Å; I152-I589 HydrophobicContact CG1-CG2 3.86Å; I152-I589 HydrophobicContact CG2-CG2 3.7Å; I152-I590 CarbonylContact C-O 3.41Å; I152-W591 HydrophobicContact CD1-CH2 4.29Å; I152-W591 HydrophobicContact CD1-CZ3 4.13Å; I152-W591 HydrophobicContact CG1-CE3 3.84Å; I152-W591 HydrophobicContact CG1-CH2 4.02Å; I152-W591 HydrophobicContact CG1-CZ3 3.49Å; I152-W591 VanDerWaalsContact CG1-CZ3 3.49Å
153E87.5Confident82.3Confident36 Ų3625.5 Ų25.517%0.16816%0.164CC..EExtended strand (participates in β ladder)trans-70.9-43.5-179.7-173176.3-179.900112.2L40 G151 F197 I590 R592L40-E153 VanDerWaalsContact CD2-O 3.32Å; L40-E153 WeakPolarHBondContact CD2-O 3.44Å; G151-E153 PolarHBondContact O-N 3.04Å; E153-F197 HydrophobicContact CB-CZ 4.49Å; E153-F197 VanDerWaalsContact CD-CE2 3.43Å; E153-F197 HydrophobicContact CG-CE2 3.58Å; E153-F197 HydrophobicContact CG-CZ 3.73Å; E153-F197 WeakPolarHBondContact OE1-CE2 3.36Å; E153-F197 VanDerWaalsContact OE1-CZ 3.22Å; E153-F197 WeakPolarHBondContact OE1-CZ 3.17Å; E153-I590 HydrophobicContact CB-CG2 4.46Å; E153-I590 PolarHBondContact N-O 3.05Å; E153-R592 HydrophobicContact CB-CB 4.17Å; E153-R592 VanDerWaalsContact CD-NH2 3.32Å; E153-R592 IonicContact OE1-CZ 2.91Å; E153-R592 VanDerWaalsContact OE1-CZ 3.28Å; E153-R592 IonicContact OE1-NE 3.45Å; E153-R592 PolarHBondContact OE1-NE 3.18Å; E153-R592 VanDerWaalsContact OE1-NE 3.14Å; E153-R592 IonicContact OE1-NH2 2.98Å; E153-R592 PolarHBondContact OE1-NH2 3.46Å; E153-R592 WeakPolarHBondContact OE2-CB 3.41Å; E153-R592 IonicContact OE2-CZ 3.56Å; E153-R592 IonicContact OE2-NE 3.66Å; E153-R592 PolarHBondContact OE2-NE 3.29Å; E153-R592 IonicContact OE2-NH2 3.74Å; E153-R592 PolarHBondContact OE2-NH2 2.73Å
154H91.3Very high83.7Confident32 Ų3224.9 Ų24.915%0.14816%0.161CC..EExtended strand (participates in β ladder)trans-148.8156.6-178.8-163.1-97.4000111.8F156 F197 I590H154-F156 AromaticContact CE1-CD1 3.7Å; H154-F156 AromaticContact CE1-CE1 3.64Å; H154-F156 AromaticContact ND1-CD1 3.82Å; H154-F156 AromaticContact ND1-CD2 3.76Å; H154-F156 AromaticContact ND1-CE1 3.72Å; H154-F156 AromaticContact ND1-CE2 3.66Å; H154-F156 AromaticContact ND1-CG 3.84Å; H154-F156 AromaticContact ND1-CZ 3.65Å; H154-F197 HydrophobicContact CB-CB 4.21Å; H154-F197 HydrophobicContact CB-CD1 3.78Å; H154-F197 HydrophobicContact CB-CD2 3.7Å; H154-F197 HydrophobicContact CB-CE1 4.09Å; H154-F197 HydrophobicContact CB-CE2 4.04Å; H154-F197 HydrophobicContact CB-CG 3.59Å; H154-F197 HydrophobicContact CB-CZ 4.24Å; H154-F197 VanDerWaalsContact CD2-CB 3.49Å; H154-F197 WeakPolarHBondContact CD2-CB 3.5Å; H154-F197 AromaticContact CD2-CD2 3.87Å; H154-F197 AromaticContact CD2-CG 3.75Å; H154-F197 AromaticContact CG-CD1 3.97Å; H154-F197 AromaticContact CG-CD2 3.84Å; H154-F197 AromaticContact CG-CG 3.47Å; H154-F197 VanDerWaalsContact CG-CG 3.47Å; H154-F197 AromaticContact ND1-CG 3.99Å; H154-I590 HydrophobicContact CB-CB 4.19Å; H154-I590 HydrophobicContact CB-CG1 4.18Å; H154-I590 PolarHBondContact N-O 2.98Å; H154-I590 PolarHBondContact O-N 2.8Å
155I93.2Very high85.2Confident43 Ų4325.5 Ų25.522%0.22116%0.155CC..EExtended strand (participates in β ladder)trans-129.9120.3171.3-54.9178.5000107.8I152 V588 I589I152-I155 HydrophobicContact CG2-CD1 3.99Å; I152-I155 HydrophobicContact CG2-CG1 3.6Å; I155-V588 CarbonylContact C-O 3.58Å; I155-V588 VanDerWaalsContact CA-O 3.27Å; I155-V588 WeakPolarHBondContact CA-O 3.38Å; I155-I589 HydrophobicContact CG1-CG1 4.37Å
156F93Very high86.7Confident8 Ų823 Ų234%0.03514%0.144CC..EExtended strand (participates in β ladder)trans-92.9121.6165-60.1-81.2000108.6H154 C188 F197 I199 V588 I590H154-F156 AromaticContact CE1-CD1 3.7Å; H154-F156 AromaticContact CE1-CE1 3.64Å; H154-F156 AromaticContact ND1-CD1 3.82Å; H154-F156 AromaticContact ND1-CD2 3.76Å; H154-F156 AromaticContact ND1-CE1 3.72Å; H154-F156 AromaticContact ND1-CE2 3.66Å; H154-F156 AromaticContact ND1-CG 3.84Å; H154-F156 AromaticContact ND1-CZ 3.65Å; F156-C188 HydrophobicContact CE1-CB 4.04Å; F156-C188 HydrophobicContact CE2-CB 4Å; F156-C188 HydrophobicContact CZ-CB 3.64Å; F156-F197 HydrophobicContact CE1-CB 4.2Å; F156-F197 HydrophobicContact CE2-CD1 4.04Å; F156-F197 HydrophobicContact CZ-CB 3.76Å; F156-F197 AromaticContact CZ-CD1 3.87Å; F156-F197 HydrophobicContact CZ-CD1 3.87Å; F156-F197 HydrophobicContact CZ-CG 4.29Å; F156-I199 HydrophobicContact CD1-CG1 4.24Å; F156-I199 HydrophobicContact CE1-CG1 4.37Å; F156-V588 HydrophobicContact CB-CB 4.16Å; F156-V588 PolarHBondContact N-O 2.99Å; F156-V588 PolarHBondContact O-N 3.36Å; F156-I590 HydrophobicContact CD2-CD1 4.49Å; F156-I590 HydrophobicContact CD2-CG1 4.28Å; F156-I590 HydrophobicContact CE2-CD1 4.23Å; F156-I590 HydrophobicContact CE2-CG1 3.93Å
157D92.2Very high88.3Confident34 Ų3424.4 Ų24.418%0.18215%0.153CC..  trans-127.324.8-17862.7-14.7000111.7F73F73-D157 WeakPolarHBondContact CZ-O 3.1Å
158H90.8Very high89.4Confident19 Ų1925 Ų259%0.08816%0.156CC..  trans-82.2-20.3-175.963.3-89000114.2S186 I199H158-S186 WeakPolarHBondContact NE2-CB 3.41Å; H158-S186 PolarHBondContact NE2-OG 3.47Å; H158-I199 HydrophobicContact CB-CD1 3.78Å; H158-I199 VanDerWaalsContact CG-CD1 3.44Å; H158-I199 WeakPolarHBondContact ND1-CD1 3.35Å
159H91.5Very high90.4Very high6 Ų624 Ų243%0.02815%0.148CC..  trans-77.4138.6177.1-78.7-67.4000111.1V163 S180 D182 T184 S186H159-V163 HydrophobicContact CB-CG2 3.92Å; H159-S180 WeakPolarHBondContact ND1-CB 3.33Å; H159-D182 WeakPolarHBondContact CA-OD2 3.46Å; H159-D182 IonicContact CG-OD2 2.84Å; H159-D182 IonicContact ND1-OD1 2.74Å; H159-D182 PolarHBondContact ND1-OD1 2.83Å; H159-D182 IonicContact ND1-OD2 3.09Å; H159-D182 PolarHBondContact ND1-OD2 3Å; H159-T184 PolarHBondContact CE1-OG1 3.33Å; H159-T184 PolarHBondContact ND1-OG1 2.79Å; H159-S186 PolarHBondContact CE1-OG 2.92Å; H159-S186 WeakPolarHBondContact NE2-CB 3.38Å; H159-S186 PolarHBondContact NE2-OG 2.76Å; H159-S186 VanDerWaalsContact NE2-OG 3.12Å
160S91.6Very high90.9Very high95 Ų9526.2 Ų26.266%0.66416%0.16SC*.SBendtrans-94.8-13.2-178.363.30000113.7D182S160-D182 PolarHBondContact N-OD2 3.38Å; S160-D182 VanDerWaalsContact OG-CB 3.25Å; S160-D182 WeakPolarHBondContact OG-CB 3.38Å
161G90.5Very high91.6Very high17 Ų1730 Ų3018%0.17517%0.173CC..SBendtrans-126.8174.4177.800000112.4V163 S180 G586G161-V163 PolarHBondContact O-N 3.26Å; G161-S180 PolarHBondContact O-OG 3.46Å; G161-S180 VanDerWaalsContact O-OG 3.09Å; G161-G586 WeakPolarHBondContact O-CA 3.5Å; G161-G586 PolarHBondContact O-N 2.72Å
162A94.2Very high92.2Very high5 Ų529.7 Ų29.74%0.04116%0.162CC..  trans-51.6127.817900000111.6N164 S180 S181 L568 E584A162-N164 PolarHBondContact O-N 3.2Å; A162-S180 CarbonylContact O-C 3.54Å; A162-S180 WeakPolarHBondContact O-CA 3Å; A162-S180 PolarHBondContact O-OG 3.44Å; A162-S181 PolarHBondContact O-N 2.64Å; A162-S181 PolarHBondContact O-OG 3.17Å; A162-L568 HydrophobicContact CB-CD1 3.83Å; A162-E584 WeakPolarHBondContact CA-O 3.13Å; A162-E584 HydrophobicContact CB-CG 4.27Å; A162-E584 WeakPolarHBondContact CB-O 3.31Å
163V96.6Very high92.4Very high0 Ų029.1 Ų29.10%016%0.161CC..EExtended strand (participates in β ladder)trans-85.3101.5171170.60000106.8H159 G161 L178 A179 A582 D583 V588H159-V163 HydrophobicContact CB-CG2 3.92Å; G161-V163 PolarHBondContact O-N 3.26Å; V163-L178 HydrophobicContact CG1-CB 4.36Å; V163-L178 HydrophobicContact CG1-CD2 4.37Å; V163-A179 CarbonylContact C-O 3.58Å; V163-A179 WeakPolarHBondContact CA-O 3.3Å; V163-A582 HydrophobicContact CB-CB 3.74Å; V163-A582 HydrophobicContact CG1-CB 3.47Å; V163-A582 VanDerWaalsContact CG1-CB 3.47Å; V163-D583 PolarHBondContact N-O 3.23Å; V163-V588 HydrophobicContact CB-CG2 4.39Å; V163-V588 HydrophobicContact CG1-CG2 4.19Å; V163-V588 HydrophobicContact CG2-CG2 4.06Å
164N95.9Very high92.6Very high9 Ų928.3 Ų28.35%0.04816%0.159CC..EExtended strand (participates in β ladder)trans-74.7-34.8-171.3-66.7-37.8000111.9A162 A179 S181 I213A162-N164 PolarHBondContact O-N 3.2Å; N164-A179 PolarHBondContact N-O 2.95Å; N164-S181 PolarHBondContact ND2-OG 2.93Å; N164-S181 PolarHBondContact OD1-OG 3.04Å; N164-I213 PolarHBondContact ND2-O 2.96Å
165R97.1Very high92.7Very high39 Ų3930.1 Ų30.115%0.14717%0.165CC..EExtended strand (participates in β ladder)trans-142.7145.7-179.2-67.7-63.6-60.6-72.6-27112.1A179 T214 D215 I216 H503 D569R165-A179 HydrophobicContact CB-CB 4.1Å; R165-A179 PolarHBondContact N-O 2.81Å; R165-A179 PolarHBondContact O-N 2.82Å; R165-T214 WeakPolarHBondContact CG-O 3.38Å; R165-D215 HydrophobicContact CG-CB 4.3Å; R165-D215 WeakPolarHBondContact CG-OD1 3.49Å; R165-D215 IonicContact CZ-OD1 3.95Å; R165-D215 IonicContact CZ-OD2 2.87Å; R165-D215 IonicContact NE-OD1 2.89Å; R165-D215 IonicContact NH1-OD1 3.22Å; R165-D215 PolarHBondContact NH1-OD1 2.71Å; R165-D215 IonicContact NH1-OD2 3.92Å; R165-D215 PolarHBondContact NH1-OD2 3.31Å; R165-D215 IonicContact NH2-OD1 3.83Å; R165-D215 PolarHBondContact NH2-OD1 2.72Å; R165-I216 HydrophobicContact CB-CG1 3.95Å; R165-H503 WeakPolarHBondContact CD-CE1 3.49Å; R165-H503 VanDerWaalsContact CD-NE2 3.35Å; R165-H503 WeakPolarHBondContact CD-NE2 3.45Å; R165-H503 PolarHBondContact NE-CD2 3.17Å; R165-H503 PolarHBondContact NH1-NE2 3.33Å; R165-D569 WeakPolarHBondContact CA-OD2 3.34Å; R165-D569 VanDerWaalsContact CD-OD2 3.28Å; R165-D569 WeakPolarHBondContact CD-OD2 3.1Å; R165-D569 IonicContact NE-OD2 3.85Å; R165-D569 PolarHBondContact NE-OD2 2.77Å
166L96.7Very high92.8Very high3 Ų328 Ų282%0.01615%0.154CC..EExtended strand (participates in β ladder)trans-137.3143.8173.867.484.7000109.4L176 A177 L178 D569 A571 A580 A582L166-L176 HydrophobicContact CB-CD1 4.43Å; L166-L176 HydrophobicContact CD1-CD1 4.29Å; L166-A177 VanDerWaalsContact CA-O 3.31Å; L166-A177 WeakPolarHBondContact CA-O 3.32Å; L166-L178 HydrophobicContact CB-CD2 3.76Å; L166-D569 HydrophobicContact CD2-CB 4.06Å; L166-D569 WeakPolarHBondContact CD2-O 3.17Å; L166-D569 HydrophobicContact CG-CB 3.94Å; L166-D569 PolarHBondContact N-OD2 3.14Å; L166-A571 HydrophobicContact CD1-CB 3.21Å; L166-A571 VanDerWaalsContact CD1-N 3.27Å; L166-A580 HydrophobicContact CD1-CB 3.95Å; L166-A582 HydrophobicContact CD2-CB 3.45Å; L166-A582 VanDerWaalsContact CD2-CB 3.45Å
167S96.4Very high93Very high32 Ų3227.7 Ų27.722%0.22415%0.152CC..EExtended strand (participates in β ladder)trans-154.9126-178.4-172.40000111.3A177 W218S167-A177 PolarHBondContact N-O 2.87Å; S167-A177 PolarHBondContact O-N 3.36Å; S167-W218 PolarHBondContact O-NE1 2.89Å
168F95.4Very high93.2Very high13 Ų1326 Ų266%0.05714%0.144CC..EExtended strand (participates in β ladder)trans-67.5148.3167.4-75.2-84000110.1R175 L176 I190 W218 A571 M578 A580F168-R175 WeakPolarHBondContact CA-O 3.42Å; F168-L176 HydrophobicContact CD1-CB 4.34Å; F168-L176 HydrophobicContact CD1-CD1 4.26Å; F168-L176 HydrophobicContact CD2-CD1 4.06Å; F168-L176 HydrophobicContact CE1-CB 4.34Å; F168-L176 HydrophobicContact CE1-CD1 4.34Å; F168-L176 HydrophobicContact CE2-CD1 4.13Å; F168-L176 HydrophobicContact CG-CD1 4.13Å; F168-L176 HydrophobicContact CZ-CD1 4.27Å; F168-I190 HydrophobicContact CE1-CD1 3.66Å; F168-I190 HydrophobicContact CZ-CD1 4.38Å; F168-W218 PolarHBondContact O-NE1 2.91Å; F168-A571 HydrophobicContact CD2-CB 3.82Å; F168-A571 HydrophobicContact CE2-CB 4.23Å; F168-M578 HydrophobicContact CZ-CB 4.38Å; F168-A580 HydrophobicContact CE2-CB 3.7Å; F168-A580 HydrophobicContact CZ-CB 3.93Å
169A93.6Very high93.5Very high3 Ų325.1 Ų25.13%0.02514%0.14CC..EExtended strand (participates in β ladder)trans-62148.617200000110.8H171 D172 R175 W218 N222A169-H171 PolarHBondContact O-N 2.82Å; A169-D172 HydrophobicContact CB-CB 3.92Å; A169-D172 PolarHBondContact O-N 2.85Å; A169-D172 VanDerWaalsContact O-N 3.08Å; A169-R175 HydrophobicContact CB-CB 3.82Å; A169-R175 PolarHBondContact N-O 3.07Å; A169-W218 HydrophobicContact CB-CD2 4.13Å; A169-W218 HydrophobicContact CB-CE3 4.24Å; A169-W218 HydrophobicContact CB-CH2 4.13Å; A169-W218 HydrophobicContact CB-CZ2 4Å; A169-W218 HydrophobicContact CB-CZ3 4.22Å; A169-N222 HydrophobicContact CB-CB 4.42Å
170N89.4Confident93.6Very high49 Ų4924.9 Ų24.926%0.26214%0.138SC..THydrogen-bonded Turntrans-60.9123-176.8-65.1-51.1000110.2D172 S219 N222N170-D172 PolarHBondContact O-N 2.93Å; N170-D172 VanDerWaalsContact O-N 3.1Å; N170-S219 PolarHBondContact ND2-O 2.57Å; N170-N222 WeakPolarHBondContact CB-OD1 3.44Å; N170-N222 PolarHBondContact N-ND2 3.16Å; N170-N222 PolarHBondContact N-OD1 3.15Å; N170-N222 PolarHBondContact ND2-OD1 2.9Å; N170-N222 PolarHBondContact O-ND2 2.99Å
171H85.5Confident93.7Very high117 Ų11721.2 Ų21.254%0.54211%0.113SC..THydrogen-bonded Turntrans57.120.4-177.7-44.9-63.1000114.9A169 W574A169-H171 PolarHBondContact O-N 2.82Å; H171-W574 HydrophobicContact CB-CD2 4.33Å; H171-W574 HydrophobicContact CB-CG 4.35Å; H171-W574 AromaticContact CE1-CH2 3.47Å; H171-W574 VanDerWaalsContact CE1-CH2 3.47Å; H171-W574 WeakPolarHBondContact CE1-CH2 3.35Å; H171-W574 AromaticContact CE1-CZ2 3.69Å; H171-W574 AromaticContact CE1-CZ3 3.71Å; H171-W574 AromaticContact ND1-CD2 3.43Å; H171-W574 AromaticContact ND1-CE2 3.15Å; H171-W574 AromaticContact ND1-CE3 3.56Å; H171-W574 AromaticContact ND1-CH2 3.3Å; H171-W574 VanDerWaalsContact ND1-CH2 3.3Å; H171-W574 WeakPolarHBondContact ND1-CH2 3.48Å; H171-W574 AromaticContact ND1-CZ2 3.11Å; H171-W574 WeakPolarHBondContact ND1-CZ2 3.37Å; H171-W574 AromaticContact ND1-CZ3 3.5Å; H171-W574 AromaticContact ND1-NE1 3.82Å
172D87.9Confident93.7Very high33 Ų3322 Ų2218%0.17611%0.113CC..EExtended strand (participates in β ladder)trans-140104.3-176.11797.7000111.1A169 N170 S174 R175A169-D172 HydrophobicContact CB-CB 3.92Å; A169-D172 PolarHBondContact O-N 2.85Å; A169-D172 VanDerWaalsContact O-N 3.08Å; N170-D172 PolarHBondContact O-N 2.93Å; N170-D172 VanDerWaalsContact O-N 3.1Å; D172-S174 VanDerWaalsContact CG-OG 3.31Å; D172-S174 PolarHBondContact O-N 2.79Å; D172-S174 WeakPolarHBondContact OD1-CA 3.3Å; D172-S174 WeakPolarHBondContact OD1-CB 3.48Å; D172-S174 PolarHBondContact OD1-N 2.78Å; D172-S174 PolarHBondContact OD1-OG 3.35Å; D172-S174 PolarHBondContact OD2-OG 3.22Å; D172-R175 IonicContact OD2-CZ 3.11Å; D172-R175 VanDerWaalsContact OD2-CZ 3.23Å; D172-R175 IonicContact OD2-NE 2.78Å; D172-R175 PolarHBondContact OD2-NE 3.04Å; D172-R175 IonicContact OD2-NH2 3.81Å; D172-R175 PolarHBondContact OD2-NH2 3.28Å
173S90.8Very high93.4Very high18 Ų1822 Ų2213%0.12611%0.114CC..EExtended strand (participates in β ladder)trans-75.8-5177.6-56.50000113.7S573 W574 D575 M578S173-S573 WeakPolarHBondContact OG-CB 3.5Å; S173-W574 PolarHBondContact OG-N 2.78Å; S173-D575 WeakPolarHBondContact CB-OD1 3.43Å; S173-D575 PolarHBondContact OG-N 3.49Å; S173-D575 PolarHBondContact OG-OD1 2.86Å; S173-M578 WeakPolarHBondContact O-CE 3.32Å
174S91.6Very high93.2Very high20 Ų2023.2 Ų23.214%0.1412%0.121CC..EExtended strand (participates in β ladder)trans-85.8-9.8-176.877.90000114.2D172 R189 I190D172-S174 VanDerWaalsContact CG-OG 3.31Å; D172-S174 PolarHBondContact O-N 2.79Å; D172-S174 WeakPolarHBondContact OD1-CA 3.3Å; D172-S174 WeakPolarHBondContact OD1-CB 3.48Å; D172-S174 PolarHBondContact OD1-N 2.78Å; D172-S174 PolarHBondContact OD1-OG 3.35Å; D172-S174 PolarHBondContact OD2-OG 3.22Å; S174-R189 CarbonylContact O-C 3.55Å; S174-R189 WeakPolarHBondContact O-CA 3.34Å; S174-I190 VanDerWaalsContact CA-O 3.23Å; S174-I190 WeakPolarHBondContact CA-O 3.45Å; S174-I190 VanDerWaalsContact CB-O 3.28Å; S174-I190 WeakPolarHBondContact CB-O 3.49Å; S174-I190 PolarHBondContact O-N 3.1Å
175R93Very high93.1Very high69 Ų6922.8 Ų22.826%0.2612%0.119SC..EExtended strand (participates in β ladder)trans-129.2129.9-177.9-73.8-178.2-79.4176.3-2.7110.7F168 A169 D172 C188 W218F168-R175 WeakPolarHBondContact CA-O 3.42Å; A169-R175 HydrophobicContact CB-CB 3.82Å; A169-R175 PolarHBondContact N-O 3.07Å; D172-R175 IonicContact OD2-CZ 3.11Å; D172-R175 VanDerWaalsContact OD2-CZ 3.23Å; D172-R175 IonicContact OD2-NE 2.78Å; D172-R175 PolarHBondContact OD2-NE 3.04Å; D172-R175 IonicContact OD2-NH2 3.81Å; D172-R175 PolarHBondContact OD2-NH2 3.28Å; R175-C188 WeakPolarHBondContact CA-O 3.34Å; R175-W218 HydrophobicContact CB-CH2 4.2Å; R175-W218 HydrophobicContact CB-CZ2 4.4Å
176L95.9Very high92.9Very high0 Ų021 Ų210%011%0.112CC..EExtended strand (participates in β ladder)trans-128.2118.1177.1176.568.2000109L166 F168 L178 C188 I190 A580 V588 I590L166-L176 HydrophobicContact CB-CD1 4.43Å; L166-L176 HydrophobicContact CD1-CD1 4.29Å; F168-L176 HydrophobicContact CD1-CB 4.34Å; F168-L176 HydrophobicContact CD1-CD1 4.26Å; F168-L176 HydrophobicContact CD2-CD1 4.06Å; F168-L176 HydrophobicContact CE1-CB 4.34Å; F168-L176 HydrophobicContact CE1-CD1 4.34Å; F168-L176 HydrophobicContact CE2-CD1 4.13Å; F168-L176 HydrophobicContact CG-CD1 4.13Å; F168-L176 HydrophobicContact CZ-CD1 4.27Å; L176-L178 HydrophobicContact CD2-CD2 4.03Å; L176-L178 HydrophobicContact CG-CD2 3.99Å; L176-C188 HydrophobicContact CB-CB 4.32Å; L176-C188 PolarHBondContact N-O 3.48Å; L176-C188 PolarHBondContact O-N 3.46Å; L176-I190 HydrophobicContact CB-CD1 4.18Å; L176-A580 HydrophobicContact CD1-CB 4.12Å; L176-A580 HydrophobicContact CD2-CB 3.87Å; L176-V588 HydrophobicContact CD2-CG1 4.44Å; L176-I590 HydrophobicContact CD2-CD1 3.65Å
177A96.6Very high92.8Very high0 Ų021 Ų210%011%0.112CC..EExtended strand (participates in β ladder)trans-90.3145.1172.800000110.7L166 S167 S186 I216 W218 L225L166-A177 VanDerWaalsContact CA-O 3.31Å; L166-A177 WeakPolarHBondContact CA-O 3.32Å; S167-A177 PolarHBondContact N-O 2.87Å; S167-A177 PolarHBondContact O-N 3.36Å; A177-S186 CarbonylContact C-O 3.54Å; A177-S186 WeakPolarHBondContact CA-O 3.08Å; A177-I216 VanDerWaalsContact C-CD1 3.46Å; A177-I216 HydrophobicContact CB-CD1 3.56Å; A177-I216 WeakPolarHBondContact O-CD1 3.38Å; A177-W218 HydrophobicContact CB-CH2 4.5Å; A177-W218 HydrophobicContact CB-CZ2 3.5Å; A177-W218 VanDerWaalsContact CB-CZ2 3.5Å; A177-L225 HydrophobicContact CB-CD1 3.93Å; A177-L225 HydrophobicContact CB-CD2 3.77Å
178L97.2Very high92.7Very high0 Ų019.5 Ų19.50%010%0.102CC..EExtended strand (participates in β ladder)trans-130.9132-179.1-53.8175.9000109.5V163 L166 L176 V185 S186 C188 V588V163-L178 HydrophobicContact CG1-CB 4.36Å; V163-L178 HydrophobicContact CG1-CD2 4.37Å; L166-L178 HydrophobicContact CB-CD2 3.76Å; L176-L178 HydrophobicContact CD2-CD2 4.03Å; L176-L178 HydrophobicContact CG-CD2 3.99Å; L178-V185 CarbonylContact O-C 3.58Å; L178-V185 VanDerWaalsContact O-CA 3.31Å; L178-V185 WeakPolarHBondContact O-CA 3.5Å; L178-S186 PolarHBondContact N-O 2.88Å; L178-S186 PolarHBondContact O-N 3.37Å; L178-C188 VanDerWaalsContact CD1-SG 3.59Å; L178-V588 HydrophobicContact CD1-CG2 3.96Å; L178-V588 HydrophobicContact CD2-CG1 4.11Å; L178-V588 HydrophobicContact CD2-CG2 4Å
179A95.5Very high92.5Very high0 Ų024.5 Ų24.50%012%0.12CC..EExtended strand (participates in β ladder)trans-110.9122.1173.600000109.9V163 N164 R165 I213 I216V163-A179 CarbonylContact C-O 3.58Å; V163-A179 WeakPolarHBondContact CA-O 3.3Å; N164-A179 PolarHBondContact N-O 2.95Å; R165-A179 HydrophobicContact CB-CB 4.1Å; R165-A179 PolarHBondContact N-O 2.81Å; R165-A179 PolarHBondContact O-N 2.82Å; A179-I213 HydrophobicContact CB-CB 4.15Å; A179-I213 HydrophobicContact CB-CG2 3.64Å; A179-I216 HydrophobicContact CB-CB 4.37Å; A179-I216 HydrophobicContact CB-CD1 4.29Å; A179-I216 HydrophobicContact CB-CG1 3.93Å; A179-I216 HydrophobicContact CB-CG2 3.73Å
180S95.1Very high92.3Very high0 Ų024.5 Ų24.50%012%0.12CC..EExtended strand (participates in β ladder)trans-119151-177.6-176.90000113.6H159 G161 A162 D182 G183 T184 I213H159-S180 WeakPolarHBondContact ND1-CB 3.33Å; G161-S180 PolarHBondContact O-OG 3.46Å; G161-S180 VanDerWaalsContact O-OG 3.09Å; A162-S180 CarbonylContact O-C 3.54Å; A162-S180 WeakPolarHBondContact O-CA 3Å; A162-S180 PolarHBondContact O-OG 3.44Å; S180-D182 VanDerWaalsContact CB-OD1 3.22Å; S180-D182 WeakPolarHBondContact CB-OD1 3.27Å; S180-D182 PolarHBondContact O-N 2.77Å; S180-D182 PolarHBondContact OG-N 2.88Å; S180-D182 PolarHBondContact OG-OD1 2.79Å; S180-D182 PolarHBondContact OG-OD2 2.81Å; S180-G183 PolarHBondContact O-N 2.93Å; S180-T184 PolarHBondContact N-O 2.95Å; S180-T184 VanDerWaalsContact N-O 3.15Å; S180-I213 WeakPolarHBondContact O-CB 3.24Å; S180-I213 WeakPolarHBondContact O-CG1 3.3Å; S180-I213 PolarHBondContact O-N 2.79Å; S180-I213 VanDerWaalsContact O-N 3.17Å
181S92.4Very high92Very high19 Ų1923 Ų2313%0.13311%0.114CC..THydrogen-bonded Turntrans-67.1-8.1169.6-56.70000113A162 N164 G183A162-S181 PolarHBondContact O-N 2.64Å; A162-S181 PolarHBondContact O-OG 3.17Å; N164-S181 PolarHBondContact ND2-OG 2.93Å; N164-S181 PolarHBondContact OD1-OG 3.04Å; S181-G183 PolarHBondContact O-N 2.82Å
182D90Very high91.4Very high32 Ų3222.7 Ų22.717%0.17112%0.122CC..THydrogen-bonded Turntrans-77.21.4171.367.616.1000114.3H159 S160 S180 T184H159-D182 WeakPolarHBondContact CA-OD2 3.46Å; H159-D182 IonicContact CG-OD2 2.84Å; H159-D182 IonicContact ND1-OD1 2.74Å; H159-D182 PolarHBondContact ND1-OD1 2.83Å; H159-D182 IonicContact ND1-OD2 3.09Å; H159-D182 PolarHBondContact ND1-OD2 3Å; S160-D182 PolarHBondContact N-OD2 3.38Å; S160-D182 VanDerWaalsContact OG-CB 3.25Å; S160-D182 WeakPolarHBondContact OG-CB 3.38Å; S180-D182 VanDerWaalsContact CB-OD1 3.22Å; S180-D182 WeakPolarHBondContact CB-OD1 3.27Å; S180-D182 PolarHBondContact O-N 2.77Å; S180-D182 PolarHBondContact OG-N 2.88Å; S180-D182 PolarHBondContact OG-OD1 2.79Å; S180-D182 PolarHBondContact OG-OD2 2.81Å; D182-T184 WeakPolarHBondContact OD1-CB 3.46Å; D182-T184 PolarHBondContact OD1-N 3.37Å; D182-T184 PolarHBondContact OD1-OG1 3.22Å
183G88.9Confident90.5Very high7 Ų727.4 Ų27.47%0.07215%0.152CC..SBendtrans81.417.2179.600000113.7S180 S181 E205 T211S180-G183 PolarHBondContact O-N 2.93Å; S181-G183 PolarHBondContact O-N 2.82Å; G183-E205 PolarHBondContact O-N 3.31Å; G183-E205 VanDerWaalsContact O-N 3.1Å; G183-T211 WeakPolarHBondContact CA-O 3.39Å; G183-T211 PolarHBondContact N-O 2.8Å
184T91.4Very high89.6Confident24 Ų2430 Ų3015%0.14716%0.164CC..EExtended strand (participates in β ladder)trans-118.5145.2177.5720000112.3H159 S180 D182 V202H159-T184 PolarHBondContact CE1-OG1 3.33Å; H159-T184 PolarHBondContact ND1-OG1 2.79Å; S180-T184 PolarHBondContact N-O 2.95Å; S180-T184 VanDerWaalsContact N-O 3.15Å; D182-T184 WeakPolarHBondContact OD1-CB 3.46Å; D182-T184 PolarHBondContact OD1-N 3.37Å; D182-T184 PolarHBondContact OD1-OG1 3.22Å; T184-V202 HydrophobicContact CG2-CG1 4.08Å
185V94Very high88.8Confident1 Ų130.1 Ų30.11%0.00617%0.169CC..EExtended strand (participates in β ladder)trans-106.4126.2165.3177.80000107.7L178 L203 I213 I216 L225L178-V185 CarbonylContact O-C 3.58Å; L178-V185 VanDerWaalsContact O-CA 3.31Å; L178-V185 WeakPolarHBondContact O-CA 3.5Å; V185-L203 HydrophobicContact CB-CB 4.43Å; V185-L203 PolarHBondContact N-O 2.78Å; V185-L203 VanDerWaalsContact N-O 3.11Å; V185-L203 PolarHBondContact O-N 2.92Å; V185-I213 HydrophobicContact CG2-CG1 4.14Å; V185-I213 HydrophobicContact CG2-CG2 3.99Å; V185-I216 HydrophobicContact CG1-CG2 4.22Å; V185-I216 HydrophobicContact CG2-CG2 4.29Å; V185-L225 HydrophobicContact CG1-CD2 3.55Å
186S94Very high88.1Confident0 Ų029.7 Ų29.70%017%0.174CC..EExtended strand (participates in β ladder)trans-113.7140.4177-62.50000110.9H158 H159 A177 L178 C201H158-S186 WeakPolarHBondContact NE2-CB 3.41Å; H158-S186 PolarHBondContact NE2-OG 3.47Å; H159-S186 PolarHBondContact CE1-OG 2.92Å; H159-S186 WeakPolarHBondContact NE2-CB 3.38Å; H159-S186 PolarHBondContact NE2-OG 2.76Å; H159-S186 VanDerWaalsContact NE2-OG 3.12Å; A177-S186 CarbonylContact C-O 3.54Å; A177-S186 WeakPolarHBondContact CA-O 3.08Å; L178-S186 PolarHBondContact N-O 2.88Å; L178-S186 PolarHBondContact O-N 3.37Å; S186-C201 WeakPolarHBondContact CA-O 3.44Å
187I94.2Very high87.7Confident4 Ų430.3 Ų30.32%0.02118%0.176CC..EExtended strand (participates in β ladder)trans-110.6117.5168.8-56.2-179.2000107.6A200 C201 W218 L225 V239I187-A200 WeakPolarHBondContact O-CA 3.42Å; I187-A200 WeakPolarHBondContact O-CB 3.32Å; I187-A200 PolarHBondContact O-N 3.44Å; I187-C201 PolarHBondContact N-O 3.3Å; I187-C201 PolarHBondContact O-N 2.84Å; I187-W218 HydrophobicContact CD1-CH2 4.35Å; I187-W218 HydrophobicContact CG2-CH2 4.29Å; I187-L225 HydrophobicContact CD1-CD2 4.27Å; I187-L225 HydrophobicContact CG1-CD2 4.32Å; I187-V239 HydrophobicContact CD1-CB 4.38Å; I187-V239 HydrophobicContact CD1-CG1 3.88Å; I187-V239 HydrophobicContact CD1-CG2 4Å
188C93.6Very high87Confident0 Ų032.6 Ų32.60%019%0.192CC..EExtended strand (participates in β ladder)trans-94.8134.3175.6-60.20000109.4F156 R175 L176 L178 S198F156-C188 HydrophobicContact CE1-CB 4.04Å; F156-C188 HydrophobicContact CE2-CB 4Å; F156-C188 HydrophobicContact CZ-CB 3.64Å; R175-C188 WeakPolarHBondContact CA-O 3.34Å; L176-C188 HydrophobicContact CB-CB 4.32Å; L176-C188 PolarHBondContact N-O 3.48Å; L176-C188 PolarHBondContact O-N 3.46Å; L178-C188 VanDerWaalsContact CD1-SG 3.59Å; C188-S198 CarbonylContact C-O 3.54Å; C188-S198 WeakPolarHBondContact CA-O 3.36Å
189R91.5Very high86.4Confident118 Ų11835.9 Ų35.945%0.44521%0.209SC..EExtended strand (participates in β ladder)trans-98.1129.3171.1-174.7179.1-177.288.82109.5S174 F197 S198 A200S174-R189 CarbonylContact O-C 3.55Å; S174-R189 WeakPolarHBondContact O-CA 3.34Å; R189-F197 WeakPolarHBondContact O-CA 3.31Å; R189-S198 PolarHBondContact N-O 2.77Å; R189-S198 PolarHBondContact O-N 2.77Å; R189-A200 HydrophobicContact CB-CB 4.26Å
190I89.3Confident85.5Confident4 Ų439 Ų392%0.02124%0.235CC..EExtended strand (participates in β ladder)trans-11499.3176.6-55169.9000105.5F168 S174 L176 P192 F197 M578F168-I190 HydrophobicContact CE1-CD1 3.66Å; F168-I190 HydrophobicContact CZ-CD1 4.38Å; S174-I190 VanDerWaalsContact CA-O 3.23Å; S174-I190 WeakPolarHBondContact CA-O 3.45Å; S174-I190 VanDerWaalsContact CB-O 3.28Å; S174-I190 WeakPolarHBondContact CB-O 3.49Å; S174-I190 PolarHBondContact O-N 3.1Å; L176-I190 HydrophobicContact CB-CD1 4.18Å; I190-P192 VanDerWaalsContact O-CD 3.28Å; I190-P192 WeakPolarHBondContact O-CD 3.21Å; I190-F197 HydrophobicContact CB-CD1 4.28Å; I190-F197 HydrophobicContact CB-CE1 4.04Å; I190-F197 HydrophobicContact CD1-CD1 4.45Å; I190-F197 HydrophobicContact CD1-CE1 4.04Å; I190-F197 HydrophobicContact CG1-CD1 3.72Å; I190-F197 HydrophobicContact CG1-CE1 3.65Å; I190-F197 HydrophobicContact CG2-CD1 4.03Å; I190-F197 HydrophobicContact CG2-CE1 3.38Å; I190-F197 HydrophobicContact CG2-CZ 3.69Å; I190-M578 HydrophobicContact CD1-CE 4.39Å; I190-M578 HydrophobicContact CD1-SD 4.48Å; I190-M578 HydrophobicContact CG2-CE 3.86Å; I190-M578 HydrophobicContact CG2-SD 3.79Å
191S83.3Confident84.8Confident18 Ų1839.9 Ų39.913%0.12624%0.241CC..  trans-74.7116.4-176.2179.60000109.7T193 N194 G195 V196S191-T193 VanDerWaalsContact C-N 3.26Å; S191-T193 PolarHBondContact O-N 3.29Å; S191-T193 PolarHBondContact OG-OG1 2.81Å; S191-N194 WeakPolarHBondContact CB-OD1 3.32Å; S191-N194 PolarHBondContact OG-OD1 3.43Å; S191-G195 WeakPolarHBondContact O-CA 3.39Å; S191-G195 PolarHBondContact O-N 2.81Å; S191-V196 WeakPolarHBondContact CB-O 3.42Å; S191-V196 PolarHBondContact N-O 3.01Å
192P73.1Confident84.2Confident109 Ų10941.9 Ų41.971%0.70825%0.252SS*.THydrogen-bonded Turntrans-68.9-26.2-175.427.2-34000112.4I190I190-P192 VanDerWaalsContact O-CD 3.28Å; I190-P192 WeakPolarHBondContact O-CD 3.21Å
193T68.9Low83.5Confident132 Ų13240.8 Ų40.881%0.8125%0.246SC*.THydrogen-bonded Turntrans-80.5-32.4-172.752.20000114S191S191-T193 VanDerWaalsContact C-N 3.26Å; S191-T193 PolarHBondContact O-N 3.29Å; S191-T193 PolarHBondContact OG-OG1 2.81Å
194N71.9Confident82.6Confident72 Ų7244.2 Ų44.239%0.38527%0.267SS..THydrogen-bonded Turntrans-127.93.8-174.661.83000113.4S191 V196S191-N194 WeakPolarHBondContact CB-OD1 3.32Å; S191-N194 PolarHBondContact OG-OD1 3.43Å; N194-V196 HydrophobicContact CB-CG2 4.15Å; N194-V196 WeakPolarHBondContact ND2-CG2 3.25Å; N194-V196 PolarHBondContact O-N 2.56Å; N194-V196 VanDerWaalsContact O-N 3.16Å; N194-V196 VanDerWaalsContact OD1-CB 3.29Å; N194-V196 WeakPolarHBondContact OD1-CB 3.42Å; N194-V196 WeakPolarHBondContact OD1-CG2 3.36Å; N194-V196 PolarHBondContact OD1-N 3.44Å; N194-V196 VanDerWaalsContact OD1-N 3.1Å
195G74.5Confident81.2Confident23 Ų2344 Ų4424%0.23726%0.264CS..  trans61.522.4-177.100000113.2S191 F197S191-G195 WeakPolarHBondContact O-CA 3.39Å; S191-G195 PolarHBondContact O-N 2.81Å; G195-F197 WeakPolarHBondContact O-CD2 3.3Å; G195-F197 VanDerWaalsContact O-CE2 3.26Å; G195-F197 WeakPolarHBondContact O-CE2 3.34Å; G195-F197 PolarHBondContact O-N 2.88Å
196V79.8Confident79.1Confident60 Ų6054.9 Ų54.936%0.36431%0.307SS..  trans-82.3119.9179.4175.30000109.8S191 N194S191-V196 WeakPolarHBondContact CB-O 3.42Å; S191-V196 PolarHBondContact N-O 3.01Å; N194-V196 HydrophobicContact CB-CG2 4.15Å; N194-V196 WeakPolarHBondContact ND2-CG2 3.25Å; N194-V196 PolarHBondContact O-N 2.56Å; N194-V196 VanDerWaalsContact O-N 3.16Å; N194-V196 VanDerWaalsContact OD1-CB 3.29Å; N194-V196 WeakPolarHBondContact OD1-CB 3.42Å; N194-V196 WeakPolarHBondContact OD1-CG2 3.36Å; N194-V196 PolarHBondContact OD1-N 3.44Å; N194-V196 VanDerWaalsContact OD1-N 3.1Å
197F85.8Confident77.3Confident14 Ų1457.4 Ų57.46%0.06132%0.317CS..EExtended strand (participates in β ladder)trans-93129.1170.6-64.9-94000109.5E153 H154 F156 R189 I190 G195 M578 I590E153-F197 HydrophobicContact CB-CZ 4.49Å; E153-F197 VanDerWaalsContact CD-CE2 3.43Å; E153-F197 HydrophobicContact CG-CE2 3.58Å; E153-F197 HydrophobicContact CG-CZ 3.73Å; E153-F197 WeakPolarHBondContact OE1-CE2 3.36Å; E153-F197 VanDerWaalsContact OE1-CZ 3.22Å; E153-F197 WeakPolarHBondContact OE1-CZ 3.17Å; H154-F197 HydrophobicContact CB-CB 4.21Å; H154-F197 HydrophobicContact CB-CD1 3.78Å; H154-F197 HydrophobicContact CB-CD2 3.7Å; H154-F197 HydrophobicContact CB-CE1 4.09Å; H154-F197 HydrophobicContact CB-CE2 4.04Å; H154-F197 HydrophobicContact CB-CG 3.59Å; H154-F197 HydrophobicContact CB-CZ 4.24Å; H154-F197 VanDerWaalsContact CD2-CB 3.49Å; H154-F197 WeakPolarHBondContact CD2-CB 3.5Å; H154-F197 AromaticContact CD2-CD2 3.87Å; H154-F197 AromaticContact CD2-CG 3.75Å; H154-F197 AromaticContact CG-CD1 3.97Å; H154-F197 AromaticContact CG-CD2 3.84Å; H154-F197 AromaticContact CG-CG 3.47Å; H154-F197 VanDerWaalsContact CG-CG 3.47Å; H154-F197 AromaticContact ND1-CG 3.99Å; F156-F197 HydrophobicContact CE1-CB 4.2Å; F156-F197 HydrophobicContact CE2-CD1 4.04Å; F156-F197 HydrophobicContact CZ-CB 3.76Å; F156-F197 AromaticContact CZ-CD1 3.87Å; F156-F197 HydrophobicContact CZ-CD1 3.87Å; F156-F197 HydrophobicContact CZ-CG 4.29Å; R189-F197 WeakPolarHBondContact O-CA 3.31Å; I190-F197 HydrophobicContact CB-CD1 4.28Å; I190-F197 HydrophobicContact CB-CE1 4.04Å; I190-F197 HydrophobicContact CD1-CD1 4.45Å; I190-F197 HydrophobicContact CD1-CE1 4.04Å; I190-F197 HydrophobicContact CG1-CD1 3.72Å; I190-F197 HydrophobicContact CG1-CE1 3.65Å; I190-F197 HydrophobicContact CG2-CD1 4.03Å; I190-F197 HydrophobicContact CG2-CE1 3.38Å; I190-F197 HydrophobicContact CG2-CZ 3.69Å; G195-F197 WeakPolarHBondContact O-CD2 3.3Å; G195-F197 VanDerWaalsContact O-CE2 3.26Å; G195-F197 WeakPolarHBondContact O-CE2 3.34Å; G195-F197 PolarHBondContact O-N 2.88Å; F197-M578 HydrophobicContact CZ-SD 4.38Å; F197-I590 HydrophobicContact CD1-CG1 4.29Å; F197-I590 HydrophobicContact CE1-CB 4.19Å; F197-I590 HydrophobicContact CE1-CG1 3.99Å; F197-I590 HydrophobicContact CE1-CG2 3.88Å; F197-I590 HydrophobicContact CZ-CG2 4.18Å
198S82.6Confident74.8Confident48 Ų4864.8 Ų64.834%0.33636%0.361SS..EExtended strand (participates in β ladder)trans-145.8157177.7570000110.6C188 R189C188-S198 CarbonylContact C-O 3.54Å; C188-S198 WeakPolarHBondContact CA-O 3.36Å; R189-S198 PolarHBondContact N-O 2.77Å; R189-S198 PolarHBondContact O-N 2.77Å
199I85Confident73Confident69 Ų6969.1 Ų69.135%0.35438%0.38SS..EExtended strand (participates in β ladder)trans-88.5114.1171-57.7164.1000105.9F156 H158 V202F156-I199 HydrophobicContact CD1-CG1 4.24Å; F156-I199 HydrophobicContact CE1-CG1 4.37Å; H158-I199 HydrophobicContact CB-CD1 3.78Å; H158-I199 VanDerWaalsContact CG-CD1 3.44Å; H158-I199 WeakPolarHBondContact ND1-CD1 3.35Å; I199-V202 HydrophobicContact CG2-CG2 3.62Å
200A76.2Confident71.7Confident64 Ų6471.5 Ų71.553%0.52940%0.397SS..EExtended strand (participates in β ladder)trans-75.9-44-179.600000110.9I187 R189I187-A200 WeakPolarHBondContact O-CA 3.42Å; I187-A200 WeakPolarHBondContact O-CB 3.32Å; I187-A200 PolarHBondContact O-N 3.44Å; R189-A200 HydrophobicContact CB-CB 4.26Å
201C79.8Confident71.3Confident20 Ų2071.9 Ų71.914%0.13540%0.399CS..EExtended strand (participates in β ladder)trans-152.8152.5173.564.90000111.5S186 I187 A242S186-C201 WeakPolarHBondContact CA-O 3.44Å; I187-C201 PolarHBondContact N-O 3.3Å; I187-C201 PolarHBondContact O-N 2.84Å; C201-A242 HydrophobicContact CB-CB 3.83Å
202V80.6Confident71.6Confident60 Ų6071.6 Ų71.636%0.36440%0.396SS..EExtended strand (participates in β ladder)trans-120.6119.6166.2-177.50000106T184 I199 P204T184-V202 HydrophobicContact CG2-CG1 4.08Å; I199-V202 HydrophobicContact CG2-CG2 3.62Å; V202-P204 VanDerWaalsContact O-CD 3.24Å; V202-P204 WeakPolarHBondContact O-CD 3.27Å
203L76.2Confident72.6Confident9 Ų966.4 Ų66.45%0.04736%0.362CS..EExtended strand (participates in β ladder)trans-103.999-175.5-62170.2000107.3V185 E205 W237 A242V185-L203 HydrophobicContact CB-CB 4.43Å; V185-L203 PolarHBondContact N-O 2.78Å; V185-L203 VanDerWaalsContact N-O 3.11Å; V185-L203 PolarHBondContact O-N 2.92Å; L203-E205 PolarHBondContact O-N 2.89Å; L203-W237 HydrophobicContact CB-CD2 4.13Å; L203-W237 HydrophobicContact CB-CE3 3.82Å; L203-W237 HydrophobicContact CB-CH2 3.89Å; L203-W237 HydrophobicContact CB-CZ2 4.21Å; L203-W237 HydrophobicContact CB-CZ3 3.69Å; L203-W237 HydrophobicContact CD1-CB 3.81Å; L203-W237 HydrophobicContact CD1-CD2 3.62Å; L203-W237 HydrophobicContact CD1-CE3 3.63Å; L203-W237 HydrophobicContact CD1-CG 3.7Å; L203-W237 HydrophobicContact CD1-CZ3 4.38Å; L203-W237 HydrophobicContact CD2-CE3 3.96Å; L203-W237 HydrophobicContact CD2-CZ3 4.16Å; L203-W237 HydrophobicContact CG-CD2 4.36Å; L203-W237 HydrophobicContact CG-CE3 3.99Å; L203-W237 HydrophobicContact CG-CZ3 4.28Å; L203-A242 VanDerWaalsContact CD2-O 3.31Å; L203-A242 WeakPolarHBondContact CD2-O 3.37Å
204P69.1Low73.8Confident80 Ų8060.5 Ų60.552%0.51933%0.325SS..EExtended strand (participates in β ladder)trans-71.7130.2175.629.1-32.3000109.1V202 Y206V202-P204 VanDerWaalsContact O-CD 3.24Å; V202-P204 WeakPolarHBondContact O-CD 3.27Å; P204-Y206 VanDerWaalsContact C-N 3.29Å; P204-Y206 PolarHBondContact O-N 3.17Å
205E61.2Low75Confident18 Ų1857.1 Ų57.18%0.08431%0.307CS..  trans-75.988.8163.8-140.8180-174.700106.8G183 L203 R207 I213 C235G183-E205 PolarHBondContact O-N 3.31Å; G183-E205 VanDerWaalsContact O-N 3.1Å; L203-E205 PolarHBondContact O-N 2.89Å; E205-R207 VanDerWaalsContact C-N 3.27Å; E205-R207 VanDerWaalsContact CD-NH1 3.26Å; E205-R207 PolarHBondContact O-N 3.19Å; E205-R207 IonicContact OE1-CZ 3.65Å; E205-R207 IonicContact OE1-NH1 3.79Å; E205-R207 PolarHBondContact OE1-NH1 2.83Å; E205-R207 IonicContact OE1-NH2 3.55Å; E205-R207 PolarHBondContact OE1-NH2 2.99Å; E205-R207 IonicContact OE2-NH1 2.89Å; E205-I213 HydrophobicContact CB-CD1 4.38Å; E205-I213 WeakPolarHBondContact OE2-CD1 3.35Å; E205-C235 PolarHBondContact OE1-SG 2.74Å
206Y50Low76Confident230 Ų23056.1 Ų56.190%0.90230%0.297SS*.  trans-71.183.2-175.7-161.3-90.9000110P204P204-Y206 VanDerWaalsContact C-N 3.29Å; P204-Y206 PolarHBondContact O-N 3.17Å
207R56.2Low76.8Confident54 Ų5453.8 Ų53.820%0.20428%0.284CS..  trans-120.5153.7169.9-62.2-160.8-172107.917.2110.6E205 K209 D231 N233 C235 E247E205-R207 VanDerWaalsContact C-N 3.27Å; E205-R207 VanDerWaalsContact CD-NH1 3.26Å; E205-R207 PolarHBondContact O-N 3.19Å; E205-R207 IonicContact OE1-CZ 3.65Å; E205-R207 IonicContact OE1-NH1 3.79Å; E205-R207 PolarHBondContact OE1-NH1 2.83Å; E205-R207 IonicContact OE1-NH2 3.55Å; E205-R207 PolarHBondContact OE1-NH2 2.99Å; E205-R207 IonicContact OE2-NH1 2.89Å; R207-K209 PolarHBondContact O-N 3Å; R207-D231 IonicContact CZ-OD2 3.05Å; R207-D231 VanDerWaalsContact NH1-CG 3.31Å; R207-D231 IonicContact NH1-OD1 3.7Å; R207-D231 PolarHBondContact NH1-OD1 3.32Å; R207-D231 IonicContact NH1-OD2 2.76Å; R207-D231 PolarHBondContact NH1-OD2 2.9Å; R207-N233 VanDerWaalsContact CZ-CB 3.44Å; R207-N233 VanDerWaalsContact CZ-CG 3.48Å; R207-N233 PolarHBondContact NE-ND2 3.02Å; R207-N233 VanDerWaalsContact NH1-CB 3.28Å; R207-N233 PolarHBondContact NH1-ND2 3.4Å; R207-N233 PolarHBondContact NH2-ND2 3.5Å; R207-C235 PolarHBondContact NH2-SG 2.49Å; R207-E247 IonicContact CZ-OE1 2.75Å; R207-E247 IonicContact NE-OE1 2.74Å; R207-E247 PolarHBondContact NE-OE1 3.18Å; R207-E247 IonicContact NH2-OE1 3.14Å; R207-E247 PolarHBondContact NH2-OE1 2.72Å
208V42.6Very low77.2Confident158 Ų15853.6 Ų53.696%0.95828%0.282SS*.SBendtrans-56.4-13.6174.3179.80000112.1
209K55.1Low77.6Confident91 Ų9151.3 Ų51.340%0.39627%0.267SS..SBendtrans-123123.3173.3-66.5-178.5172.5-174.50109R207 T211 N310R207-K209 PolarHBondContact O-N 3Å; K209-T211 HydrophobicContact CB-CG2 3.99Å; K209-T211 PolarHBondContact O-N 3.01Å; K209-T211 VanDerWaalsContact O-N 3.11Å; K209-N310 VanDerWaalsContact NZ-CG 3.28Å; K209-N310 PolarHBondContact NZ-O 3.23Å; K209-N310 PolarHBondContact NZ-OD1 3.24Å
210Q65.1Low77.7Confident169 Ų16951.6 Ų51.679%0.7927%0.267SS*.  trans-60.4110.7162.5-69.1179.2-23.600106.7I313Q210-I313 WeakPolarHBondContact O-CD1 3.39Å
211T80.5Confident78.2Confident11 Ų1152 Ų527%0.06726%0.263CS..  trans-115.6157.8178.454.10000109.1G183 K209 S229 D231G183-T211 WeakPolarHBondContact CA-O 3.39Å; G183-T211 PolarHBondContact N-O 2.8Å; K209-T211 HydrophobicContact CB-CG2 3.99Å; K209-T211 PolarHBondContact O-N 3.01Å; K209-T211 VanDerWaalsContact O-N 3.11Å; T211-S229 WeakPolarHBondContact CB-OG 3.31Å; T211-S229 PolarHBondContact OG1-OG 3.14Å; T211-D231 HydrophobicContact CG2-CB 3.74Å; T211-D231 WeakPolarHBondContact CG2-OD2 3.31Å; T211-D231 PolarHBondContact OG1-OD2 2.78Å
212E89.3Confident78.7Confident13 Ų1351.6 Ų51.66%0.06126%0.26CS..  trans-91.3126.1-171.6-52.7-167.8155.100110.2T214 S229 L230 I313 R317E212-T214 PolarHBondContact O-N 3.1Å; E212-S229 WeakPolarHBondContact O-CA 3.31Å; E212-S229 PolarHBondContact O-OG 3.5Å; E212-L230 HydrophobicContact CB-CB 4.42Å; E212-L230 PolarHBondContact O-N 3.31Å; E212-I313 VanDerWaalsContact CD-CG2 3.46Å; E212-I313 HydrophobicContact CG-CD1 3.99Å; E212-I313 HydrophobicContact CG-CG1 4.44Å; E212-I313 HydrophobicContact CG-CG2 4.02Å; E212-I313 VanDerWaalsContact OE1-CG2 3.32Å; E212-I313 WeakPolarHBondContact OE1-CG2 3.4Å; E212-R317 VanDerWaalsContact CD-CZ 3.44Å; E212-R317 IonicContact OE1-CZ 3Å; E212-R317 IonicContact OE1-NE 3.26Å; E212-R317 IonicContact OE1-NH1 2.67Å; E212-R317 IonicContact OE1-NH2 3.6Å; E212-R317 PolarHBondContact OE1-NH2 2.98Å; E212-R317 IonicContact OE2-CZ 2.69Å; E212-R317 IonicContact OE2-NE 3.01Å; E212-R317 PolarHBondContact OE2-NE 3.11Å; E212-R317 IonicContact OE2-NH2 3.72Å; E212-R317 PolarHBondContact OE2-NH2 3.34Å
213I93.9Very high79.2Confident0 Ų054 Ų540%027%0.267CS..EExtended strand (participates in β ladder)trans-75.3116.7171.5-47.9-58.5000108N164 A179 S180 V185 E205 T228N164-I213 PolarHBondContact ND2-O 2.96Å; A179-I213 HydrophobicContact CB-CB 4.15Å; A179-I213 HydrophobicContact CB-CG2 3.64Å; S180-I213 WeakPolarHBondContact O-CB 3.24Å; S180-I213 WeakPolarHBondContact O-CG1 3.3Å; S180-I213 PolarHBondContact O-N 2.79Å; S180-I213 VanDerWaalsContact O-N 3.17Å; V185-I213 HydrophobicContact CG2-CG1 4.14Å; V185-I213 HydrophobicContact CG2-CG2 3.99Å; E205-I213 HydrophobicContact CB-CD1 4.38Å; E205-I213 WeakPolarHBondContact OE2-CD1 3.35Å; I213-T228 CarbonylContact C-O 3.56Å; I213-T228 WeakPolarHBondContact CA-O 3.26Å; I213-T228 WeakPolarHBondContact CG2-O 3.4Å
214T94.6Very high79.9Confident7 Ų756 Ų564%0.04328%0.275CS..EExtended strand (participates in β ladder)trans-89.8-36.3-173.856.90000112.7R165 E212 T228 L230 L258 L259 L499R165-T214 WeakPolarHBondContact CG-O 3.38Å; E212-T214 PolarHBondContact O-N 3.1Å; T214-T228 PolarHBondContact N-O 2.84Å; T214-T228 PolarHBondContact OG1-O 3.05Å; T214-T228 PolarHBondContact OG1-OG1 3.49Å; T214-L230 HydrophobicContact CG2-CB 3.98Å; T214-L230 HydrophobicContact CG2-CD1 4.21Å; T214-L258 WeakPolarHBondContact CG2-O 3.48Å; T214-L258 PolarHBondContact OG1-O 3.46Å; T214-L259 WeakPolarHBondContact CB-O 3.26Å; T214-L259 HydrophobicContact CG2-CD2 4.25Å; T214-L259 WeakPolarHBondContact OG1-CA 3.33Å; T214-L259 PolarHBondContact OG1-O 3.04Å; T214-L499 HydrophobicContact CG2-CD1 3.69Å
215D96.3Very high81.1Confident1 Ų152.1 Ų52.11%0.00525%0.251CS..EExtended strand (participates in β ladder)trans-152.9159-178.1-159.6-1.8000112.5R165 S227 T228 L259 T260 C261R165-D215 HydrophobicContact CG-CB 4.3Å; R165-D215 WeakPolarHBondContact CG-OD1 3.49Å; R165-D215 IonicContact CZ-OD1 3.95Å; R165-D215 IonicContact CZ-OD2 2.87Å; R165-D215 IonicContact NE-OD1 2.89Å; R165-D215 IonicContact NH1-OD1 3.22Å; R165-D215 PolarHBondContact NH1-OD1 2.71Å; R165-D215 IonicContact NH1-OD2 3.92Å; R165-D215 PolarHBondContact NH1-OD2 3.31Å; R165-D215 IonicContact NH2-OD1 3.83Å; R165-D215 PolarHBondContact NH2-OD1 2.72Å; D215-S227 CarbonylContact O-C 3.55Å; D215-S227 VanDerWaalsContact O-CA 3.3Å; D215-S227 WeakPolarHBondContact O-CA 3.47Å; D215-T228 WeakPolarHBondContact CB-OG1 3.49Å; D215-T228 PolarHBondContact N-OG1 3.05Å; D215-T228 PolarHBondContact O-N 3.01Å; D215-T228 PolarHBondContact O-OG1 3.08Å; D215-L259 WeakPolarHBondContact CB-O 3.4Å; D215-T260 WeakPolarHBondContact OD2-CA 3.48Å; D215-T260 WeakPolarHBondContact OD2-CB 3.31Å; D215-T260 PolarHBondContact OD2-OG1 2.98Å; D215-C261 PolarHBondContact OD2-N 3.38Å
216I96.4Very high82.7Confident2 Ų251.3 Ų51.31%0.0125%0.247CC..EExtended strand (participates in β ladder)trans-135.5144.3174.345.7164.4000110.6R165 A177 A179 V185 L225 A226R165-I216 HydrophobicContact CB-CG1 3.95Å; A177-I216 VanDerWaalsContact C-CD1 3.46Å; A177-I216 HydrophobicContact CB-CD1 3.56Å; A177-I216 WeakPolarHBondContact O-CD1 3.38Å; A179-I216 HydrophobicContact CB-CB 4.37Å; A179-I216 HydrophobicContact CB-CD1 4.29Å; A179-I216 HydrophobicContact CB-CG1 3.93Å; A179-I216 HydrophobicContact CB-CG2 3.73Å; V185-I216 HydrophobicContact CG1-CG2 4.22Å; V185-I216 HydrophobicContact CG2-CG2 4.29Å; I216-L225 HydrophobicContact CB-CD1 4.34Å; I216-L225 HydrophobicContact CG2-CD2 4.49Å; I216-A226 CarbonylContact C-O 3.59Å; I216-A226 WeakPolarHBondContact CA-O 3.16Å
217A96Very high84.8Confident11 Ų1140.4 Ų40.49%0.09120%0.204CC..EExtended strand (participates in β ladder)trans-138.9129.4174.500000110.6A226 F263A217-A226 PolarHBondContact N-O 3.35Å; A217-A226 PolarHBondContact O-N 3.45Å; A217-F263 HydrophobicContact CB-CD2 3.82Å; A217-F263 HydrophobicContact CB-CE2 4.21Å; A217-F263 WeakPolarHBondContact O-CE2 3.41Å
218W94.8Very high86.6Confident10 Ų1037.8 Ų37.84%0.03819%0.194CC..EExtended strand (participates in β ladder)trans-74.4139.1171.8-7197.6000110.4S167 F168 A169 R175 A177 I187 N222 L225 V239 F263S167-W218 PolarHBondContact O-NE1 2.89Å; F168-W218 PolarHBondContact O-NE1 2.91Å; A169-W218 HydrophobicContact CB-CD2 4.13Å; A169-W218 HydrophobicContact CB-CE3 4.24Å; A169-W218 HydrophobicContact CB-CH2 4.13Å; A169-W218 HydrophobicContact CB-CZ2 4Å; A169-W218 HydrophobicContact CB-CZ3 4.22Å; R175-W218 HydrophobicContact CB-CH2 4.2Å; R175-W218 HydrophobicContact CB-CZ2 4.4Å; A177-W218 HydrophobicContact CB-CH2 4.5Å; A177-W218 HydrophobicContact CB-CZ2 3.5Å; A177-W218 VanDerWaalsContact CB-CZ2 3.5Å; I187-W218 HydrophobicContact CD1-CH2 4.35Å; I187-W218 HydrophobicContact CG2-CH2 4.29Å; W218-N222 HydrophobicContact CE3-CB 4.14Å; W218-N222 HydrophobicContact CZ3-CB 4.37Å; W218-L225 HydrophobicContact CD2-CD1 3.7Å; W218-L225 HydrophobicContact CE3-CD1 4.14Å; W218-L225 HydrophobicContact CG-CD1 3.9Å; W218-L225 HydrophobicContact CZ2-CD1 4.43Å; W218-V239 HydrophobicContact CE3-CG2 4.46Å; W218-V239 HydrophobicContact CH2-CG1 4.34Å; W218-V239 HydrophobicContact CH2-CG2 4.45Å; W218-V239 HydrophobicContact CZ3-CB 4.48Å; W218-V239 HydrophobicContact CZ3-CG1 4.07Å; W218-V239 HydrophobicContact CZ3-CG2 3.75Å; W218-F263 WeakPolarHBondContact O-CD2 3.2Å
219S91.9Very high89Confident0 Ų030.3 Ų30.30%015%0.149CC..  trans-62.8152.5162.780.40000109.4N170 T221 N222 E223 F224 N268N170-S219 PolarHBondContact ND2-O 2.57Å; S219-T221 PolarHBondContact O-N 3.21Å; S219-T221 VanDerWaalsContact O-N 3.1Å; S219-T221 PolarHBondContact OG-OG1 2.98Å; S219-N222 PolarHBondContact O-N 3.45Å; S219-N222 PolarHBondContact O-OD1 2.84Å; S219-N222 PolarHBondContact OG-N 3.27Å; S219-E223 PolarHBondContact OG-N 3.06Å; S219-F224 WeakPolarHBondContact CB-O 3.28Å; S219-F224 PolarHBondContact N-O 2.99Å; S219-F224 PolarHBondContact OG-N 2.78Å; S219-F224 VanDerWaalsContact OG-N 3.11Å; S219-F224 PolarHBondContact OG-O 3.47Å; S219-N268 WeakPolarHBondContact CA-OD1 3.14Å; S219-N268 VanDerWaalsContact CB-OD1 3.23Å; S219-N268 WeakPolarHBondContact CB-OD1 3.36Å
220M86.8Confident90.7Very high76 Ų7626 Ų2637%0.37413%0.13SC..THydrogen-bonded Turntrans-61.7-23.4-179.9-67.1-56.3-61.700112.5P265 N268M220-P265 HydrophobicContact SD-CB 4.35Å; M220-N268 PolarHBondContact N-OD1 3.09Å
221T86.2Confident91.6Very high71 Ų7119.8 Ų19.844%0.43610%0.102SC..THydrogen-bonded Turntrans-87-6.9175.357.40000113.9S219 E223 N268S219-T221 PolarHBondContact O-N 3.21Å; S219-T221 VanDerWaalsContact O-N 3.1Å; S219-T221 PolarHBondContact OG-OG1 2.98Å; T221-E223 VanDerWaalsContact CB-OE2 3.3Å; T221-E223 WeakPolarHBondContact CB-OE2 3.22Å; T221-E223 PolarHBondContact O-N 2.79Å; T221-E223 VanDerWaalsContact O-N 3.15Å; T221-E223 PolarHBondContact OG1-OE2 2.96Å; T221-N268 WeakPolarHBondContact CG2-ND2 3.47Å; T221-N268 PolarHBondContact OG1-ND2 3.43Å
222N90.7Very high92Very high13 Ų1319.3 Ų19.37%0.0710%0.1CC..SBendtrans57.714.6-171.7-57.7-41.9000115.5A169 N170 W218 S219A169-N222 HydrophobicContact CB-CB 4.42Å; N170-N222 WeakPolarHBondContact CB-OD1 3.44Å; N170-N222 PolarHBondContact N-ND2 3.16Å; N170-N222 PolarHBondContact N-OD1 3.15Å; N170-N222 PolarHBondContact ND2-OD1 2.9Å; N170-N222 PolarHBondContact O-ND2 2.99Å; W218-N222 HydrophobicContact CE3-CB 4.14Å; W218-N222 HydrophobicContact CZ3-CB 4.37Å; S219-N222 PolarHBondContact O-N 3.45Å; S219-N222 PolarHBondContact O-OD1 2.84Å; S219-N222 PolarHBondContact OG-N 3.27Å
223E90Very high92Very high111 Ų11119.1 Ų19.152%0.51910%0.099SC..SBendtrans-82-32177.2-66169.2139.600111.6S219 T221 V239S219-E223 PolarHBondContact OG-N 3.06Å; T221-E223 VanDerWaalsContact CB-OE2 3.3Å; T221-E223 WeakPolarHBondContact CB-OE2 3.22Å; T221-E223 PolarHBondContact O-N 2.79Å; T221-E223 VanDerWaalsContact O-N 3.15Å; T221-E223 PolarHBondContact OG1-OE2 2.96Å; E223-V239 WeakPolarHBondContact O-CB 3.44Å; E223-V239 WeakPolarHBondContact O-CG2 3.46Å; E223-V239 PolarHBondContact O-N 3.01Å
224F91.1Very high91.9Very high49 Ų4919.2 Ų19.222%0.21510%0.099CC..EExtended strand (participates in β ladder)trans-120147.9179.7-58.6-73.1000111.4S219 L236 W237 D238 A245S219-F224 WeakPolarHBondContact CB-O 3.28Å; S219-F224 PolarHBondContact N-O 2.99Å; S219-F224 PolarHBondContact OG-N 2.78Å; S219-F224 VanDerWaalsContact OG-N 3.11Å; S219-F224 PolarHBondContact OG-O 3.47Å; F224-L236 HydrophobicContact CB-CD1 3.81Å; F224-L236 HydrophobicContact CB-CG 4.19Å; F224-L236 HydrophobicContact CD1-CD2 4.07Å; F224-L236 HydrophobicContact CD1-CG 4.16Å; F224-L236 HydrophobicContact CG-CD1 4.42Å; F224-L236 HydrophobicContact CG-CD2 4.33Å; F224-L236 HydrophobicContact CG-CG 4.38Å; F224-W237 CarbonylContact C-O 3.52Å; F224-W237 VanDerWaalsContact CA-O 3.23Å; F224-W237 WeakPolarHBondContact CA-O 3.4Å; F224-D238 HydrophobicContact CE1-CB 4.4Å; F224-A245 HydrophobicContact CD1-CB 4.35Å; F224-A245 HydrophobicContact CE1-CB 4.12Å
225L94.4Very high91.8Very high0 Ų018.9 Ų18.90%010%0.098CC..EExtended strand (participates in β ladder)trans-122.1120.2170.1-173.671.9000108A177 V185 I187 I216 W218 L236 W237 V239A177-L225 HydrophobicContact CB-CD1 3.93Å; A177-L225 HydrophobicContact CB-CD2 3.77Å; V185-L225 HydrophobicContact CG1-CD2 3.55Å; I187-L225 HydrophobicContact CD1-CD2 4.27Å; I187-L225 HydrophobicContact CG1-CD2 4.32Å; I216-L225 HydrophobicContact CB-CD1 4.34Å; I216-L225 HydrophobicContact CG2-CD2 4.49Å; W218-L225 HydrophobicContact CD2-CD1 3.7Å; W218-L225 HydrophobicContact CE3-CD1 4.14Å; W218-L225 HydrophobicContact CG-CD1 3.9Å; W218-L225 HydrophobicContact CZ2-CD1 4.43Å; L225-L236 WeakPolarHBondContact O-CA 3.22Å; L225-W237 HydrophobicContact CB-CB 4.36Å; L225-W237 PolarHBondContact N-O 3.17Å; L225-W237 VanDerWaalsContact O-CD1 3.24Å; L225-W237 PolarHBondContact O-N 3.15Å; L225-V239 HydrophobicContact CB-CG2 4.05Å
226A94.3Very high91.6Very high1 Ų119 Ų191%0.00810%0.098CC..EExtended strand (participates in β ladder)trans-86.5145.1169.300000109.3I216 A217 C235 L236 F263I216-A226 CarbonylContact C-O 3.59Å; I216-A226 WeakPolarHBondContact CA-O 3.16Å; A217-A226 PolarHBondContact N-O 3.35Å; A217-A226 PolarHBondContact O-N 3.45Å; A226-C235 CarbonylContact C-O 3.53Å; A226-C235 WeakPolarHBondContact CA-O 3.36Å; A226-L236 HydrophobicContact CB-CD1 4.26Å; A226-F263 HydrophobicContact CB-CE2 3.55Å; A226-F263 HydrophobicContact CB-CZ 3.91Å
227S95.1Very high91.3Very high0 Ų019.5 Ų19.50%010%0.1CC..EExtended strand (participates in β ladder)trans-135.8143.4173.356.30000109.4D215 I234 C235 W237D215-S227 CarbonylContact O-C 3.55Å; D215-S227 VanDerWaalsContact O-CA 3.3Å; D215-S227 WeakPolarHBondContact O-CA 3.47Å; S227-I234 VanDerWaalsContact O-CA 3.32Å; S227-I234 WeakPolarHBondContact O-CA 3.45Å; S227-I234 WeakPolarHBondContact O-CG2 3.25Å; S227-C235 PolarHBondContact N-O 2.88Å; S227-C235 PolarHBondContact O-N 3.03Å; S227-C235 WeakPolarHBondContact OG-CB 3.33Å; S227-C235 PolarHBondContact OG-O 2.92Å; S227-C235 VanDerWaalsContact OG-O 3.06Å; S227-W237 PolarHBondContact OG-NE1 3.02Å
228T94.4Very high91.1Very high0 Ų020.8 Ų20.80%011%0.105CC..EExtended strand (participates in β ladder)trans-116.2143.4176510000110I213 T214 D215 I234 L258 C261 V273I213-T228 CarbonylContact C-O 3.56Å; I213-T228 WeakPolarHBondContact CA-O 3.26Å; I213-T228 WeakPolarHBondContact CG2-O 3.4Å; T214-T228 PolarHBondContact N-O 2.84Å; T214-T228 PolarHBondContact OG1-O 3.05Å; T214-T228 PolarHBondContact OG1-OG1 3.49Å; D215-T228 WeakPolarHBondContact CB-OG1 3.49Å; D215-T228 PolarHBondContact N-OG1 3.05Å; D215-T228 PolarHBondContact O-N 3.01Å; D215-T228 PolarHBondContact O-OG1 3.08Å; T228-I234 HydrophobicContact CG2-CG1 4.36Å; T228-L258 HydrophobicContact CG2-CB 4.23Å; T228-L258 HydrophobicContact CG2-CD1 4.1Å; T228-C261 HydrophobicContact CG2-CB 3.6Å; T228-V273 HydrophobicContact CG2-CG1 4.18Å
229S92.6Very high90.8Very high0 Ų021.3 Ų21.30%011%0.11CC..EExtended strand (participates in β ladder)trans-121152.6-179.6-176.90000111.3T211 E212 D231 G232 N233 L258T211-S229 WeakPolarHBondContact CB-OG 3.31Å; T211-S229 PolarHBondContact OG1-OG 3.14Å; E212-S229 WeakPolarHBondContact O-CA 3.31Å; E212-S229 PolarHBondContact O-OG 3.5Å; S229-D231 VanDerWaalsContact CB-OD1 3.25Å; S229-D231 WeakPolarHBondContact CB-OD1 3.28Å; S229-D231 PolarHBondContact O-N 3.21Å; S229-D231 VanDerWaalsContact O-N 3.17Å; S229-D231 PolarHBondContact OG-OD1 3.5Å; S229-G232 PolarHBondContact O-N 3.01Å; S229-N233 PolarHBondContact N-O 3.09Å; S229-L258 PolarHBondContact O-N 3.32Å
230L89.9Confident90.6Very high2 Ų225 Ų251%0.0115%0.147CC..THydrogen-bonded Turntrans-64.5-18.5178.8-165.166.6000112E212 T214 G232 P257 L259 V276 I313 L316 R317 L499E212-L230 HydrophobicContact CB-CB 4.42Å; E212-L230 PolarHBondContact O-N 3.31Å; T214-L230 HydrophobicContact CG2-CB 3.98Å; T214-L230 HydrophobicContact CG2-CD1 4.21Å; L230-G232 PolarHBondContact O-N 2.9Å; L230-P257 HydrophobicContact CD1-CB 4.1Å; L230-P257 VanDerWaalsContact O-CA 3.24Å; L230-P257 WeakPolarHBondContact O-CA 3.47Å; L230-P257 WeakPolarHBondContact O-CB 3.41Å; L230-L259 HydrophobicContact CD1-CD2 4.05Å; L230-V276 HydrophobicContact CD1-CG2 4.38Å; L230-I313 HydrophobicContact CD2-CG2 4.1Å; L230-L316 HydrophobicContact CD1-CB 4.32Å; L230-L316 HydrophobicContact CD2-CB 3.65Å; L230-L316 HydrophobicContact CD2-CD1 4.29Å; L230-L316 HydrophobicContact CG-CB 3.74Å; L230-L316 HydrophobicContact CG-CD1 4Å; L230-L316 WeakPolarHBondContact O-CD1 3.17Å; L230-R317 HydrophobicContact CD2-CG 4.05Å; L230-L499 HydrophobicContact CD1-CD2 4.41Å
231D84.5Confident90.6Very high38 Ų3827.1 Ų27.120%0.20316%0.156CC..THydrogen-bonded Turntrans-74.6-7.3172.461.918.3000114.4R207 T211 S229 N233 S250R207-D231 IonicContact CZ-OD2 3.05Å; R207-D231 VanDerWaalsContact NH1-CG 3.31Å; R207-D231 IonicContact NH1-OD1 3.7Å; R207-D231 PolarHBondContact NH1-OD1 3.32Å; R207-D231 IonicContact NH1-OD2 2.76Å; R207-D231 PolarHBondContact NH1-OD2 2.9Å; T211-D231 HydrophobicContact CG2-CB 3.74Å; T211-D231 WeakPolarHBondContact CG2-OD2 3.31Å; T211-D231 PolarHBondContact OG1-OD2 2.78Å; S229-D231 VanDerWaalsContact CB-OD1 3.25Å; S229-D231 WeakPolarHBondContact CB-OD1 3.28Å; S229-D231 PolarHBondContact O-N 3.21Å; S229-D231 VanDerWaalsContact O-N 3.17Å; S229-D231 PolarHBondContact OG-OD1 3.5Å; D231-N233 VanDerWaalsContact OD1-CB 3.31Å; D231-N233 WeakPolarHBondContact OD1-CB 3.33Å; D231-N233 PolarHBondContact OD1-N 2.83Å; D231-S250 WeakPolarHBondContact O-CB 3.36Å
232G88.7Confident90.6Very high1 Ų125.7 Ų25.71%0.0115%0.151CC..SBendtrans94.76.1178.100000114.5S229 L230 G256S229-G232 PolarHBondContact O-N 3.01Å; L230-G232 PolarHBondContact O-N 2.9Å; G232-G256 WeakPolarHBondContact CA-O 3.27Å
233N89.7Confident90.4Very high9 Ų930.9 Ų30.95%0.04817%0.173CC..  trans-90.5156.8178-6411.1000111.5R207 S229 D231 Y248 L249 S250R207-N233 VanDerWaalsContact CZ-CB 3.44Å; R207-N233 VanDerWaalsContact CZ-CG 3.48Å; R207-N233 PolarHBondContact NE-ND2 3.02Å; R207-N233 VanDerWaalsContact NH1-CB 3.28Å; R207-N233 PolarHBondContact NH1-ND2 3.4Å; R207-N233 PolarHBondContact NH2-ND2 3.5Å; S229-N233 PolarHBondContact N-O 3.09Å; D231-N233 VanDerWaalsContact OD1-CB 3.31Å; D231-N233 WeakPolarHBondContact OD1-CB 3.33Å; D231-N233 PolarHBondContact OD1-N 2.83Å; N233-Y248 VanDerWaalsContact CA-O 3.27Å; N233-Y248 WeakPolarHBondContact CA-O 3.46Å; N233-L249 WeakPolarHBondContact ND2-CD2 3.34Å; N233-S250 WeakPolarHBondContact OD1-CB 3.21Å; N233-S250 PolarHBondContact OD1-N 2.95Å; N233-S250 PolarHBondContact OD1-OG 3.37Å; N233-S250 VanDerWaalsContact OD1-OG 3.13Å
234I92.2Very high90.3Very high1 Ų129.2 Ų29.21%0.00517%0.168CC..EExtended strand (participates in β ladder)trans-123.4125.7175.5-49.9161.8000106.9S227 T228 E247 Y248 L253 L258 F271 V273S227-I234 VanDerWaalsContact O-CA 3.32Å; S227-I234 WeakPolarHBondContact O-CA 3.45Å; S227-I234 WeakPolarHBondContact O-CG2 3.25Å; T228-I234 HydrophobicContact CG2-CG1 4.36Å; I234-E247 CarbonylContact O-C 3.59Å; I234-E247 WeakPolarHBondContact O-CA 3.46Å; I234-Y248 HydrophobicContact CB-CD2 3.86Å; I234-Y248 HydrophobicContact CB-CG 4.2Å; I234-Y248 HydrophobicContact CD1-CG 4.48Å; I234-Y248 HydrophobicContact CG2-CD2 4.08Å; I234-Y248 PolarHBondContact N-O 3.2Å; I234-Y248 WeakPolarHBondContact O-CD2 3.29Å; I234-Y248 PolarHBondContact O-N 2.86Å; I234-L253 HydrophobicContact CD1-CD1 3.45Å; I234-L253 VanDerWaalsContact CD1-CD1 3.45Å; I234-L253 HydrophobicContact CG1-CD1 4.43Å; I234-L258 HydrophobicContact CD1-CD1 3.86Å; I234-L258 HydrophobicContact CG1-CD1 3.33Å; I234-F271 HydrophobicContact CD1-CE2 4.11Å; I234-F271 HydrophobicContact CG2-CE2 4.03Å; I234-F271 HydrophobicContact CG2-CZ 4.3Å; I234-V273 HydrophobicContact CD1-CG1 3.75Å; I234-V273 HydrophobicContact CD1-CG2 4.29Å; I234-V273 HydrophobicContact CG1-CG1 4.35Å
235C92Very high90.2Very high1 Ų129.5 Ų29.51%0.00718%0.179CC..EExtended strand (participates in β ladder)trans-110.1132.6173.1-74.30000109.6E205 R207 A226 S227 W237 L244E205-C235 PolarHBondContact OE1-SG 2.74Å; R207-C235 PolarHBondContact NH2-SG 2.49Å; A226-C235 CarbonylContact C-O 3.53Å; A226-C235 WeakPolarHBondContact CA-O 3.36Å; S227-C235 PolarHBondContact N-O 2.88Å; S227-C235 PolarHBondContact O-N 3.03Å; S227-C235 WeakPolarHBondContact OG-CB 3.33Å; S227-C235 PolarHBondContact OG-O 2.92Å; S227-C235 VanDerWaalsContact OG-O 3.06Å; C235-W237 HydrophobicContact CB-CZ2 3.66Å; C235-L244 HydrophobicContact CB-CD1 3.61Å
236L91.5Very high89.8Confident4 Ų433.6 Ų33.62%0.02119%0.194CC..EExtended strand (participates in β ladder)trans-109.1120.5173.2-171.877.2000108.6F224 L225 A226 A245 R246 F263 L285F224-L236 HydrophobicContact CB-CD1 3.81Å; F224-L236 HydrophobicContact CB-CG 4.19Å; F224-L236 HydrophobicContact CD1-CD2 4.07Å; F224-L236 HydrophobicContact CD1-CG 4.16Å; F224-L236 HydrophobicContact CG-CD1 4.42Å; F224-L236 HydrophobicContact CG-CD2 4.33Å; F224-L236 HydrophobicContact CG-CG 4.38Å; L225-L236 WeakPolarHBondContact O-CA 3.22Å; A226-L236 HydrophobicContact CB-CD1 4.26Å; L236-A245 HydrophobicContact CD2-CB 4.47Å; L236-A245 WeakPolarHBondContact O-CB 3.44Å; L236-A245 PolarHBondContact O-N 3.26Å; L236-R246 HydrophobicContact CB-CB 4.04Å; L236-R246 HydrophobicContact CD2-CB 4.25Å; L236-R246 PolarHBondContact N-O 3.47Å; L236-R246 PolarHBondContact O-N 2.95Å; L236-R246 VanDerWaalsContact O-N 3.07Å; L236-F263 HydrophobicContact CD1-CZ 4.12Å; L236-L285 HydrophobicContact CD1-CD1 3.69Å; L236-L285 HydrophobicContact CD1-CG 4.44Å; L236-L285 HydrophobicContact CD2-CD1 3.71Å; L236-L285 HydrophobicContact CD2-CD2 3.89Å; L236-L285 HydrophobicContact CD2-CG 3.66Å; L236-L285 HydrophobicContact CG-CD1 4.36Å
237W91.6Very high89.5Confident11 Ų1137.1 Ų37.14%0.04221%0.211CC..EExtended strand (participates in β ladder)trans-106.5131.8-176-51.797.5000110L203 F224 L225 S227 C235 K243 L244L203-W237 HydrophobicContact CB-CD2 4.13Å; L203-W237 HydrophobicContact CB-CE3 3.82Å; L203-W237 HydrophobicContact CB-CH2 3.89Å; L203-W237 HydrophobicContact CB-CZ2 4.21Å; L203-W237 HydrophobicContact CB-CZ3 3.69Å; L203-W237 HydrophobicContact CD1-CB 3.81Å; L203-W237 HydrophobicContact CD1-CD2 3.62Å; L203-W237 HydrophobicContact CD1-CE3 3.63Å; L203-W237 HydrophobicContact CD1-CG 3.7Å; L203-W237 HydrophobicContact CD1-CZ3 4.38Å; L203-W237 HydrophobicContact CD2-CE3 3.96Å; L203-W237 HydrophobicContact CD2-CZ3 4.16Å; L203-W237 HydrophobicContact CG-CD2 4.36Å; L203-W237 HydrophobicContact CG-CE3 3.99Å; L203-W237 HydrophobicContact CG-CZ3 4.28Å; F224-W237 CarbonylContact C-O 3.52Å; F224-W237 VanDerWaalsContact CA-O 3.23Å; F224-W237 WeakPolarHBondContact CA-O 3.4Å; L225-W237 HydrophobicContact CB-CB 4.36Å; L225-W237 PolarHBondContact N-O 3.17Å; L225-W237 VanDerWaalsContact O-CD1 3.24Å; L225-W237 PolarHBondContact O-N 3.15Å; S227-W237 PolarHBondContact OG-NE1 3.02Å; C235-W237 HydrophobicContact CB-CZ2 3.66Å; W237-K243 CarbonylContact C-O 3.5Å; W237-K243 WeakPolarHBondContact CA-O 3.41Å; W237-L244 HydrophobicContact CD2-CD1 4.01Å; W237-L244 HydrophobicContact CE3-CB 3.84Å; W237-L244 HydrophobicContact CE3-CD1 3.79Å; W237-L244 HydrophobicContact CE3-CG 4.45Å; W237-L244 HydrophobicContact CH2-CB 4.46Å; W237-L244 HydrophobicContact CH2-CD1 3.91Å; W237-L244 HydrophobicContact CZ2-CD1 4.1Å; W237-L244 HydrophobicContact CZ3-CB 3.65Å; W237-L244 HydrophobicContact CZ3-CD1 3.75Å; W237-L244 HydrophobicContact CZ3-CG 4.25Å
238D90.2Very high89.2Confident39 Ų3937.2 Ų37.221%0.20921%0.211CC..EExtended strand (participates in β ladder)trans-77.4118.5163.9-170.6-53.4000108.3F224 G240 E241 A242 K243 A245F224-D238 HydrophobicContact CE1-CB 4.4Å; D238-G240 WeakPolarHBondContact OD1-CA 3.3Å; D238-G240 PolarHBondContact OD1-N 2.98Å; D238-E241 HydrophobicContact CB-CB 4.27Å; D238-E241 PolarHBondContact OD1-N 2.8Å; D238-A242 VanDerWaalsContact O-CA 3.26Å; D238-A242 WeakPolarHBondContact O-CA 3.46Å; D238-A242 PolarHBondContact O-N 2.95Å; D238-K243 PolarHBondContact N-O 2.76Å; D238-K243 PolarHBondContact O-N 3.05Å; D238-A245 HydrophobicContact CB-CB 4.2Å
239V89.6Confident88.9Confident21 Ų2140 Ų4013%0.12723%0.226CC..THydrogen-bonded Turntrans-76.6-31.8-176.4177.50000111.3I187 W218 E223 L225I187-V239 HydrophobicContact CD1-CB 4.38Å; I187-V239 HydrophobicContact CD1-CG1 3.88Å; I187-V239 HydrophobicContact CD1-CG2 4Å; W218-V239 HydrophobicContact CE3-CG2 4.46Å; W218-V239 HydrophobicContact CH2-CG1 4.34Å; W218-V239 HydrophobicContact CH2-CG2 4.45Å; W218-V239 HydrophobicContact CZ3-CB 4.48Å; W218-V239 HydrophobicContact CZ3-CG1 4.07Å; W218-V239 HydrophobicContact CZ3-CG2 3.75Å; E223-V239 WeakPolarHBondContact O-CB 3.44Å; E223-V239 WeakPolarHBondContact O-CG2 3.46Å; E223-V239 PolarHBondContact O-N 3.01Å; L225-V239 HydrophobicContact CB-CG2 4.05Å
240G86.3Confident88.4Confident76 Ų7641.9 Ų41.978%0.78424%0.239SC*.THydrogen-bonded Turntrans-73-4218000000112.2D238D238-G240 WeakPolarHBondContact OD1-CA 3.3Å; D238-G240 PolarHBondContact OD1-N 2.98Å
241E87.1Confident88Confident122 Ų12246.5 Ų46.557%0.5727%0.267SS*.THydrogen-bonded Turntrans-85.4-13.5176.2-65-159.4-172.400113.8D238 K243D238-E241 HydrophobicContact CB-CB 4.27Å; D238-E241 PolarHBondContact OD1-N 2.8Å; E241-K243 VanDerWaalsContact C-N 3.3Å; E241-K243 HydrophobicContact CB-CB 4.32Å; E241-K243 HydrophobicContact CB-CD 4.32Å; E241-K243 HydrophobicContact CB-CG 4.39Å; E241-K243 PolarHBondContact O-N 2.79Å; E241-K243 IonicContact OE2-NZ 2.84Å
242A86.4Confident88Confident40 Ų4050.7 Ų50.733%0.33129%0.286SS..THydrogen-bonded Turntrans52.446.5-171.200000112.5C201 L203 D238C201-A242 HydrophobicContact CB-CB 3.83Å; L203-A242 VanDerWaalsContact CD2-O 3.31Å; L203-A242 WeakPolarHBondContact CD2-O 3.37Å; D238-A242 VanDerWaalsContact O-CA 3.26Å; D238-A242 WeakPolarHBondContact O-CA 3.46Å; D238-A242 PolarHBondContact O-N 2.95Å
243K87.2Confident87.7Confident123 Ų12351.6 Ų51.654%0.53529%0.29SS..EExtended strand (participates in β ladder)trans-134.6159.5-177.2-73.7177.2-167.6162.60111.9W237 D238 E241 A245W237-K243 CarbonylContact C-O 3.5Å; W237-K243 WeakPolarHBondContact CA-O 3.41Å; D238-K243 PolarHBondContact N-O 2.76Å; D238-K243 PolarHBondContact O-N 3.05Å; E241-K243 VanDerWaalsContact C-N 3.3Å; E241-K243 HydrophobicContact CB-CB 4.32Å; E241-K243 HydrophobicContact CB-CD 4.32Å; E241-K243 HydrophobicContact CB-CG 4.39Å; E241-K243 PolarHBondContact O-N 2.79Å; E241-K243 IonicContact OE2-NZ 2.84Å; K243-A245 PolarHBondContact O-N 2.95Å
244L88.5Confident87.5Confident76 Ų7659.6 Ų59.640%0.39832%0.324SS..EExtended strand (participates in β ladder)trans-69.4113.6169.4-17367.8000109C235 W237 R246 E247C235-L244 HydrophobicContact CB-CD1 3.61Å; W237-L244 HydrophobicContact CD2-CD1 4.01Å; W237-L244 HydrophobicContact CE3-CB 3.84Å; W237-L244 HydrophobicContact CE3-CD1 3.79Å; W237-L244 HydrophobicContact CE3-CG 4.45Å; W237-L244 HydrophobicContact CH2-CB 4.46Å; W237-L244 HydrophobicContact CH2-CD1 3.91Å; W237-L244 HydrophobicContact CZ2-CD1 4.1Å; W237-L244 HydrophobicContact CZ3-CB 3.65Å; W237-L244 HydrophobicContact CZ3-CD1 3.75Å; W237-L244 HydrophobicContact CZ3-CG 4.25Å; L244-R246 WeakPolarHBondContact CD1-O 3.46Å; L244-E247 HydrophobicContact CD2-CB 4.3Å
245A87.4Confident87.2Confident55 Ų5559.9 Ų59.946%0.45533%0.326SS..EExtended strand (participates in β ladder)trans-82.5-39.3175.800000111.1F224 L236 D238 K243F224-A245 HydrophobicContact CD1-CB 4.35Å; F224-A245 HydrophobicContact CE1-CB 4.12Å; L236-A245 HydrophobicContact CD2-CB 4.47Å; L236-A245 WeakPolarHBondContact O-CB 3.44Å; L236-A245 PolarHBondContact O-N 3.26Å; D238-A245 HydrophobicContact CB-CB 4.2Å; K243-A245 PolarHBondContact O-N 2.95Å
246R86.9Confident86.9Confident85 Ų8560.6 Ų60.632%0.32133%0.334SS..EExtended strand (participates in β ladder)trans-154.8149.8-179.1-155.9173-162.3151.412.2112.3L236 L244 Y248 L285 S286 T287L236-R246 HydrophobicContact CB-CB 4.04Å; L236-R246 HydrophobicContact CD2-CB 4.25Å; L236-R246 PolarHBondContact N-O 3.47Å; L236-R246 PolarHBondContact O-N 2.95Å; L236-R246 VanDerWaalsContact O-N 3.07Å; L244-R246 WeakPolarHBondContact CD1-O 3.46Å; R246-Y248 HydrophobicContact CB-CE2 4.33Å; R246-Y248 HydrophobicContact CG-CE2 4.18Å; R246-L285 PolarHBondContact NH1-O 2.74Å; R246-S286 PolarHBondContact NH1-O 3.49Å; R246-T287 PolarHBondContact NH2-O 3.37Å
247E88.8Confident86.8Confident76 Ų7660.7 Ų60.736%0.35533%0.334SS..EExtended strand (participates in β ladder)trans-125.4139.4171.8-173.5177.2-166.800109.2R207 I234 L244 L249R207-E247 IonicContact CZ-OE1 2.75Å; R207-E247 IonicContact NE-OE1 2.74Å; R207-E247 PolarHBondContact NE-OE1 3.18Å; R207-E247 IonicContact NH2-OE1 3.14Å; R207-E247 PolarHBondContact NH2-OE1 2.72Å; I234-E247 CarbonylContact O-C 3.59Å; I234-E247 WeakPolarHBondContact O-CA 3.46Å; L244-E247 HydrophobicContact CD2-CB 4.3Å; E247-L249 HydrophobicContact CG-CD2 3.91Å; E247-L249 WeakPolarHBondContact OE1-CD2 3.32Å
248Y88.5Confident86.9Confident1 Ų160.1 Ų60.10%0.00433%0.332CS..EExtended strand (participates in β ladder)trans-116113172-52.5-111.6000107.2N233 I234 R246 F271 V283 L285 G288N233-Y248 VanDerWaalsContact CA-O 3.27Å; N233-Y248 WeakPolarHBondContact CA-O 3.46Å; I234-Y248 HydrophobicContact CB-CD2 3.86Å; I234-Y248 HydrophobicContact CB-CG 4.2Å; I234-Y248 HydrophobicContact CD1-CG 4.48Å; I234-Y248 HydrophobicContact CG2-CD2 4.08Å; I234-Y248 PolarHBondContact N-O 3.2Å; I234-Y248 WeakPolarHBondContact O-CD2 3.29Å; I234-Y248 PolarHBondContact O-N 2.86Å; R246-Y248 HydrophobicContact CB-CE2 4.33Å; R246-Y248 HydrophobicContact CG-CE2 4.18Å; Y248-F271 HydrophobicContact CE1-CZ 4.34Å; Y248-F271 HydrophobicContact CE2-CZ 4.21Å; Y248-V283 HydrophobicContact CD1-CG1 3.95Å; Y248-V283 HydrophobicContact CE1-CG1 3.53Å; Y248-L285 VanDerWaalsContact OH-CA 3.28Å; Y248-L285 WeakPolarHBondContact OH-CA 3.43Å; Y248-L285 PolarHBondContact OH-O 2.7Å; Y248-G288 WeakPolarHBondContact CD1-O 3.31Å
249L86.5Confident87.1Confident60 Ų6058.5 Ų58.531%0.31432%0.323SS..  trans-80.9142.3-175.9-61.6174.4000110.5N233 E247 T251 E252 L253N233-L249 WeakPolarHBondContact ND2-CD2 3.34Å; E247-L249 HydrophobicContact CG-CD2 3.91Å; E247-L249 WeakPolarHBondContact OE1-CD2 3.32Å; L249-T251 WeakPolarHBondContact CB-OG1 3.07Å; L249-T251 PolarHBondContact O-N 3.22Å; L249-E252 HydrophobicContact CB-CG 4.3Å; L249-E252 WeakPolarHBondContact O-CB 3.45Å; L249-E252 PolarHBondContact O-N 3.43Å; L249-L253 PolarHBondContact O-N 3.34Å
250S84.1Confident87.4Confident39 Ų3957.5 Ų57.527%0.27332%0.318SS..Hα-helixtrans-53.5-29.7174.857.90000112.9D231 N233 E252 K254D231-S250 WeakPolarHBondContact O-CB 3.36Å; N233-S250 WeakPolarHBondContact OD1-CB 3.21Å; N233-S250 PolarHBondContact OD1-N 2.95Å; N233-S250 PolarHBondContact OD1-OG 3.37Å; N233-S250 VanDerWaalsContact OD1-OG 3.13Å; S250-E252 VanDerWaalsContact C-N 3.31Å; S250-E252 PolarHBondContact O-N 3.17Å; S250-K254 WeakPolarHBondContact O-CA 3.35Å; S250-K254 PolarHBondContact O-N 2.99Å
251T81.1Confident87.9Confident98 Ų9854.1 Ų54.160%0.60128%0.282SS*.Hα-helixtrans-65.6-30.9176.149.30000113.5L249 K254L249-T251 WeakPolarHBondContact CB-OG1 3.07Å; L249-T251 PolarHBondContact O-N 3.22Å; T251-K254 WeakPolarHBondContact O-CG 3.27Å
252E83.5Confident88.3Confident126 Ų12649 Ų4959%0.58926%0.26SS*.Hα-helixtrans-83.1-46.4-177.9-63.1-179.5173.200110.9L249 S250L249-E252 HydrophobicContact CB-CG 4.3Å; L249-E252 WeakPolarHBondContact O-CB 3.45Å; L249-E252 PolarHBondContact O-N 3.43Å; S250-E252 VanDerWaalsContact C-N 3.31Å; S250-E252 PolarHBondContact O-N 3.17Å
253L83.9Confident88.7Confident21 Ų2147.8 Ų47.811%0.1125%0.248CC..Hα-helixtrans-84-26.2-176.5-62.1177.1000113.5I234 L249 L255 T290I234-L253 HydrophobicContact CD1-CD1 3.45Å; I234-L253 VanDerWaalsContact CD1-CD1 3.45Å; I234-L253 HydrophobicContact CG1-CD1 4.43Å; L249-L253 PolarHBondContact O-N 3.34Å; L253-L255 HydrophobicContact CB-CD1 3.98Å; L253-L255 HydrophobicContact CB-CG 3.91Å; L253-L255 HydrophobicContact CD1-CD1 4.29Å; L253-L255 PolarHBondContact O-N 3.44Å; L253-T290 HydrophobicContact CD2-CG2 3.61Å
254K85.3Confident89Confident176 Ų17642 Ų4277%0.76522%0.222SC*.  trans53.532.9179-57.5-179.3-178174.70114.5S250 T251S250-K254 WeakPolarHBondContact O-CA 3.35Å; S250-K254 PolarHBondContact O-N 2.99Å; T251-K254 WeakPolarHBondContact O-CG 3.27Å
255L85.9Confident89Confident8 Ų839.8 Ų39.84%0.04221%0.213CC..  trans-85.6-18.2179.8-57.8174.4000112.8L253 L258 V273 S275 T277 I279 Q281L253-L255 HydrophobicContact CB-CD1 3.98Å; L253-L255 HydrophobicContact CB-CG 3.91Å; L253-L255 HydrophobicContact CD1-CD1 4.29Å; L253-L255 PolarHBondContact O-N 3.44Å; L255-L258 HydrophobicContact CB-CD2 4.1Å; L255-L258 HydrophobicContact CD1-CD2 4.12Å; L255-V273 HydrophobicContact CD1-CG2 3.63Å; L255-S275 WeakPolarHBondContact O-CB 3.38Å; L255-T277 WeakPolarHBondContact O-CG2 3.39Å; L255-T277 PolarHBondContact O-OG1 2.81Å; L255-I279 HydrophobicContact CD2-CG2 3.93Å; L255-Q281 HydrophobicContact CD1-CB 3.74Å; L255-Q281 HydrophobicContact CD1-CG 3.96Å; L255-Q281 HydrophobicContact CD2-CB 3.82Å; L255-Q281 HydrophobicContact CD2-CG 4.08Å; L255-Q281 HydrophobicContact CG-CB 4.45Å
256G85Confident88.9Confident16 Ų1640.5 Ų40.517%0.16522%0.218CC..  trans77.6-162.7-168.100000111.6G232 L258G232-G256 WeakPolarHBondContact CA-O 3.27Å; G256-L258 PolarHBondContact O-N 3.5Å
257P89.2Confident89Confident5 Ų538.4 Ų38.43%0.03221%0.214CC..SBendtrans-52.9135178.3-29.437.9000112.6L230 S275 V276 T307 L316 L319L230-P257 HydrophobicContact CD1-CB 4.1Å; L230-P257 VanDerWaalsContact O-CA 3.24Å; L230-P257 WeakPolarHBondContact O-CA 3.47Å; L230-P257 WeakPolarHBondContact O-CB 3.41Å; P257-S275 CarbonylContact O-C 3.49Å; P257-S275 VanDerWaalsContact O-CA 3.25Å; P257-S275 WeakPolarHBondContact O-CA 3.48Å; P257-S275 WeakPolarHBondContact O-CB 3.4Å; P257-V276 HydrophobicContact CB-CB 3.98Å; P257-V276 HydrophobicContact CB-CG2 3.59Å; P257-V276 PolarHBondContact O-N 3.42Å; P257-T307 HydrophobicContact CG-CG2 4.21Å; P257-L316 HydrophobicContact CG-CD2 3.58Å; P257-L316 HydrophobicContact CG-CG 4.41Å; P257-L319 HydrophobicContact CG-CD1 4.46Å
258L93.5Very high88.8Confident0 Ų036.8 Ų36.80%021%0.207CC..EExtended strand (participates in β ladder)trans-101.4150176.6-63.3177000110.3T214 T228 S229 I234 L255 G256 V273T214-L258 WeakPolarHBondContact CG2-O 3.48Å; T214-L258 PolarHBondContact OG1-O 3.46Å; T228-L258 HydrophobicContact CG2-CB 4.23Å; T228-L258 HydrophobicContact CG2-CD1 4.1Å; S229-L258 PolarHBondContact O-N 3.32Å; I234-L258 HydrophobicContact CD1-CD1 3.86Å; I234-L258 HydrophobicContact CG1-CD1 3.33Å; L255-L258 HydrophobicContact CB-CD2 4.1Å; L255-L258 HydrophobicContact CD1-CD2 4.12Å; G256-L258 PolarHBondContact O-N 3.5Å; L258-V273 HydrophobicContact CD2-CB 4.25Å; L258-V273 HydrophobicContact CD2-CG2 4.17Å
259L94.4Very high88.8Confident4 Ų438.8 Ų38.82%0.02122%0.218CC..EExtended strand (participates in β ladder)trans-123.8-27.9178.1-69.7-179.8000113.3T214 D215 L230 G274 V276 L320 I325 T326 L499T214-L259 WeakPolarHBondContact CB-O 3.26Å; T214-L259 HydrophobicContact CG2-CD2 4.25Å; T214-L259 WeakPolarHBondContact OG1-CA 3.33Å; T214-L259 PolarHBondContact OG1-O 3.04Å; D215-L259 WeakPolarHBondContact CB-O 3.4Å; L230-L259 HydrophobicContact CD1-CD2 4.05Å; L259-G274 PolarHBondContact N-O 2.63Å; L259-V276 HydrophobicContact CD1-CG2 3.77Å; L259-V276 HydrophobicContact CD2-CG2 3.79Å; L259-V276 HydrophobicContact CG-CG2 3.51Å; L259-L320 HydrophobicContact CD1-CD2 3.74Å; L259-L320 HydrophobicContact CD2-CD2 4.47Å; L259-I325 WeakPolarHBondContact CB-O 3.49Å; L259-I325 WeakPolarHBondContact CD1-O 3.32Å; L259-T326 HydrophobicContact CD1-CG2 4.24Å; L259-L499 HydrophobicContact CD2-CD2 4.13Å
260T96.5Very high89.1Confident1 Ų136 Ų361%0.00620%0.204CC..EExtended strand (participates in β ladder)trans-151.7151.3-170.8-178.30000112.6D215 V273 G274 I325 L328D215-T260 WeakPolarHBondContact OD2-CA 3.48Å; D215-T260 WeakPolarHBondContact OD2-CB 3.31Å; D215-T260 PolarHBondContact OD2-OG1 2.98Å; T260-V273 CarbonylContact O-C 3.58Å; T260-V273 WeakPolarHBondContact O-CA 3.39Å; T260-G274 PolarHBondContact N-O 2.83Å; T260-G274 PolarHBondContact O-N 3.33Å; T260-I325 HydrophobicContact CG2-CG2 4.03Å; T260-L328 HydrophobicContact CG2-CB 4.49Å; T260-L328 HydrophobicContact CG2-CD1 3.81Å; T260-L328 HydrophobicContact CG2-CG 3.65Å
261C96.7Very high89.6Confident5 Ų534.2 Ų34.23%0.03419%0.191CC..EExtended strand (participates in β ladder)trans-142.7150.8173.556.10000112.1D215 T228 A272 V273D215-C261 PolarHBondContact OD2-N 3.38Å; T228-C261 HydrophobicContact CG2-CB 3.6Å; C261-A272 CarbonylContact C-O 3.58Å; C261-A272 WeakPolarHBondContact CA-O 3.46Å; C261-V273 HydrophobicContact CB-CG1 4.03Å
262A96.1Very high90.4Very high14 Ų1429.5 Ų29.512%0.11616%0.162CC..EExtended strand (participates in β ladder)trans-149.8137.1174.200000111.3F271 A272 L328 F330A262-F271 CarbonylContact O-C 3.57Å; A262-F271 VanDerWaalsContact O-CA 3.27Å; A262-F271 WeakPolarHBondContact O-CA 3.5Å; A262-F271 WeakPolarHBondContact O-CB 3.32Å; A262-A272 PolarHBondContact N-O 2.86Å; A262-A272 PolarHBondContact O-N 2.91Å; A262-L328 HydrophobicContact CB-CB 4.13Å; A262-F330 HydrophobicContact CB-CD2 3.94Å; A262-F330 HydrophobicContact CB-CE2 3.93Å
263F94.2Very high91Very high15 Ų1523.6 Ų23.67%0.06613%0.134CC..EExtended strand (participates in β ladder)trans-77144.2173.6-83.8-87.5000111.7A217 W218 A226 L236 P265 F271 L285 F330A217-F263 HydrophobicContact CB-CD2 3.82Å; A217-F263 HydrophobicContact CB-CE2 4.21Å; A217-F263 WeakPolarHBondContact O-CE2 3.41Å; W218-F263 WeakPolarHBondContact O-CD2 3.2Å; A226-F263 HydrophobicContact CB-CE2 3.55Å; A226-F263 HydrophobicContact CB-CZ 3.91Å; L236-F263 HydrophobicContact CD1-CZ 4.12Å; F263-P265 WeakPolarHBondContact O-CD 3.25Å; F263-F271 HydrophobicContact CD1-CB 3.91Å; F263-F271 HydrophobicContact CE1-CB 4.16Å; F263-F271 HydrophobicContact CE1-CD1 4.32Å; F263-F271 HydrophobicContact CG-CB 4.17Å; F263-L285 HydrophobicContact CE1-CD1 3.58Å; F263-L285 HydrophobicContact CZ-CD1 3.91Å; F263-F330 WeakPolarHBondContact O-CD2 3.48Å
264Q92.8Very high91.6Very high0 Ų022.6 Ų22.60%013%0.129CC..  trans-71.1118.1171.3173.660.316.700109.1A266 N267 I270 G335 P354Q264-A266 VanDerWaalsContact C-N 3.29Å; Q264-A266 PolarHBondContact O-N 3.34Å; Q264-N267 HydrophobicContact CG-CB 4.05Å; Q264-N267 CarbonylContact O-C 3.51Å; Q264-N267 VanDerWaalsContact O-C 3.27Å; Q264-N267 PolarHBondContact O-N 3.3Å; Q264-N267 VanDerWaalsContact O-N 3.11Å; Q264-N267 VanDerWaalsContact O-O 3.09Å; Q264-I270 HydrophobicContact CB-CB 4.13Å; Q264-I270 HydrophobicContact CB-CG2 4.36Å; Q264-I270 VanDerWaalsContact CB-O 3.27Å; Q264-I270 WeakPolarHBondContact CB-O 3.2Å; Q264-I270 PolarHBondContact N-O 2.8Å; Q264-G335 PolarHBondContact NE2-O 3.07Å; Q264-G335 PolarHBondContact OE1-O 3.17Å; Q264-P354 HydrophobicContact CG-CB 4.31Å
265P88.6Confident92Very high31 Ų3114.2 Ų14.220%0.2019%0.093CC..THydrogen-bonded Turntrans-67-29.4-170.224.6-34.7000113.3M220 F263 F330M220-P265 HydrophobicContact SD-CB 4.35Å; F263-P265 WeakPolarHBondContact O-CD 3.25Å; P265-F330 HydrophobicContact CG-CB 3.95Å
266A86.6Confident92.2Very high69 Ų6913.9 Ų13.957%0.579%0.091SC*.THydrogen-bonded Turntrans-86.1-12.3178.200000113.9Q264 P354Q264-A266 VanDerWaalsContact C-N 3.29Å; Q264-A266 PolarHBondContact O-N 3.34Å; A266-P354 HydrophobicContact CB-CB 3.9Å; A266-P354 HydrophobicContact CB-CG 4.25Å
267N88Confident92.4Very high42 Ų4214 Ų1423%0.2259%0.089CC..  trans-147.199.5-178.6-175.9-6.7000110.5Q264 N269 I270 P354Q264-N267 HydrophobicContact CG-CB 4.05Å; Q264-N267 CarbonylContact O-C 3.51Å; Q264-N267 VanDerWaalsContact O-C 3.27Å; Q264-N267 PolarHBondContact O-N 3.3Å; Q264-N267 VanDerWaalsContact O-N 3.11Å; Q264-N267 VanDerWaalsContact O-O 3.09Å; N267-N269 PolarHBondContact O-N 3.27Å; N267-N269 VanDerWaalsContact OD1-CB 3.27Å; N267-N269 WeakPolarHBondContact OD1-CB 3.35Å; N267-N269 PolarHBondContact OD1-N 3.35Å; N267-I270 WeakPolarHBondContact ND2-CD1 3.28Å; N267-I270 PolarHBondContact O-N 2.86Å; N267-P354 WeakPolarHBondContact CB-O 3.28Å; N267-P354 PolarHBondContact ND2-O 3.18Å
268N85.5Confident92.4Very high41 Ų4113.8 Ų13.822%0.2199%0.087CC..THydrogen-bonded Turntrans-63.8-8.8-178-15729.1000114.1S219 M220 T221S219-N268 WeakPolarHBondContact CA-OD1 3.14Å; S219-N268 VanDerWaalsContact CB-OD1 3.23Å; S219-N268 WeakPolarHBondContact CB-OD1 3.36Å; M220-N268 PolarHBondContact N-OD1 3.09Å; T221-N268 WeakPolarHBondContact CG2-ND2 3.47Å; T221-N268 PolarHBondContact OG1-ND2 3.43Å
269N88.7Confident92.5Very high44 Ų4414.4 Ų14.424%0.2359%0.091CC..THydrogen-bonded Turntrans-90.2-2.6176.8-164.135000113.4N267 N284 L285 S286N267-N269 PolarHBondContact O-N 3.27Å; N267-N269 VanDerWaalsContact OD1-CB 3.27Å; N267-N269 WeakPolarHBondContact OD1-CB 3.35Å; N267-N269 PolarHBondContact OD1-N 3.35Å; N269-N284 PolarHBondContact ND2-ND2 3.19Å; N269-N284 VanDerWaalsContact ND2-ND2 3.17Å; N269-N284 PolarHBondContact ND2-OD1 2.88Å; N269-N284 CarbonylContact O-C 3.53Å; N269-N284 WeakPolarHBondContact O-CA 3.41Å; N269-L285 WeakPolarHBondContact O-CB 3.36Å; N269-L285 PolarHBondContact O-N 2.84Å; N269-L285 WeakPolarHBondContact OD1-CB 3.46Å; N269-S286 PolarHBondContact ND2-OG 2.98Å; N269-S286 WeakPolarHBondContact OD1-CB 3.32Å; N269-S286 PolarHBondContact OD1-N 3.06Å; N269-S286 PolarHBondContact OD1-OG 3.25Å
270I92.5Very high92.6Very high1 Ų114.2 Ų14.21%0.0059%0.09CC..EExtended strand (participates in β ladder)trans-124.9139.7-179.5-59.2-176.2000109.4Q264 N267 M282 V283 P354Q264-I270 HydrophobicContact CB-CB 4.13Å; Q264-I270 HydrophobicContact CB-CG2 4.36Å; Q264-I270 VanDerWaalsContact CB-O 3.27Å; Q264-I270 WeakPolarHBondContact CB-O 3.2Å; Q264-I270 PolarHBondContact N-O 2.8Å; N267-I270 WeakPolarHBondContact ND2-CD1 3.28Å; N267-I270 PolarHBondContact O-N 2.86Å; I270-M282 HydrophobicContact CG2-CB 4.49Å; I270-M282 HydrophobicContact CG2-CE 3.55Å; I270-V283 WeakPolarHBondContact CA-O 3.43Å; I270-P354 WeakPolarHBondContact CD1-O 3.5Å
271F94.7Very high92.6Very high1 Ų114.6 Ų14.60%0.0049%0.091CC..EExtended strand (participates in β ladder)trans-143.8153174.163.7-83.4000110.7I234 Y248 A262 F263 V273 M282 V283 L285I234-F271 HydrophobicContact CD1-CE2 4.11Å; I234-F271 HydrophobicContact CG2-CE2 4.03Å; I234-F271 HydrophobicContact CG2-CZ 4.3Å; Y248-F271 HydrophobicContact CE1-CZ 4.34Å; Y248-F271 HydrophobicContact CE2-CZ 4.21Å; A262-F271 CarbonylContact O-C 3.57Å; A262-F271 VanDerWaalsContact O-CA 3.27Å; A262-F271 WeakPolarHBondContact O-CA 3.5Å; A262-F271 WeakPolarHBondContact O-CB 3.32Å; F263-F271 HydrophobicContact CD1-CB 3.91Å; F263-F271 HydrophobicContact CE1-CB 4.16Å; F263-F271 HydrophobicContact CE1-CD1 4.32Å; F263-F271 HydrophobicContact CG-CB 4.17Å; F271-V273 HydrophobicContact CD2-CG1 3.89Å; F271-V273 HydrophobicContact CE2-CG1 3.79Å; F271-M282 CarbonylContact O-C 3.56Å; F271-M282 WeakPolarHBondContact O-CA 3.18Å; F271-V283 HydrophobicContact CD1-CB 4.4Å; F271-V283 WeakPolarHBondContact CD1-O 3.37Å; F271-V283 HydrophobicContact CD2-CB 4.34Å; F271-V283 HydrophobicContact CE1-CB 3.87Å; F271-V283 HydrophobicContact CE1-CG1 3.79Å; F271-V283 HydrophobicContact CE2-CB 3.82Å; F271-V283 HydrophobicContact CE2-CG1 4.19Å; F271-V283 HydrophobicContact CE2-CG2 4.32Å; F271-V283 HydrophobicContact CZ-CB 3.56Å; F271-V283 HydrophobicContact CZ-CG1 3.48Å; F271-V283 VanDerWaalsContact CZ-CG1 3.48Å; F271-V283 HydrophobicContact CZ-CG2 4.41Å; F271-V283 PolarHBondContact N-O 2.94Å; F271-V283 PolarHBondContact O-N 3.43Å; F271-L285 HydrophobicContact CD1-CB 4.22Å; F271-L285 HydrophobicContact CE1-CB 4.09Å
272A96.8Very high92.5Very high0 Ų014.3 Ų14.30%09%0.09CC..EExtended strand (participates in β ladder)trans-97.7146.6175.600000110.2C261 A262 Q281 M282 L328 F330 L338C261-A272 CarbonylContact C-O 3.58Å; C261-A272 WeakPolarHBondContact CA-O 3.46Å; A262-A272 PolarHBondContact N-O 2.86Å; A262-A272 PolarHBondContact O-N 2.91Å; A272-Q281 CarbonylContact C-O 3.51Å; A272-Q281 WeakPolarHBondContact CA-O 3.47Å; A272-M282 HydrophobicContact CB-CE 4.26Å; A272-M282 HydrophobicContact CB-SD 3.52Å; A272-M282 VanDerWaalsContact CB-SD 3.52Å; A272-L328 HydrophobicContact CB-CD1 3.89Å; A272-F330 HydrophobicContact CB-CE2 3.98Å; A272-F330 HydrophobicContact CB-CZ 3.88Å; A272-L338 HydrophobicContact CB-CD2 4.03Å
273V97Very high92.5Very high1 Ų113.7 Ų13.71%0.0068%0.084CC..EExtended strand (participates in β ladder)trans-129.8144.1168.4-62.60000111.1T228 I234 L255 L258 T260 C261 F271 V280 Q281 V283T228-V273 HydrophobicContact CG2-CG1 4.18Å; I234-V273 HydrophobicContact CD1-CG1 3.75Å; I234-V273 HydrophobicContact CD1-CG2 4.29Å; I234-V273 HydrophobicContact CG1-CG1 4.35Å; L255-V273 HydrophobicContact CD1-CG2 3.63Å; L258-V273 HydrophobicContact CD2-CB 4.25Å; L258-V273 HydrophobicContact CD2-CG2 4.17Å; T260-V273 CarbonylContact O-C 3.58Å; T260-V273 WeakPolarHBondContact O-CA 3.39Å; C261-V273 HydrophobicContact CB-CG1 4.03Å; F271-V273 HydrophobicContact CD2-CG1 3.89Å; F271-V273 HydrophobicContact CE2-CG1 3.79Å; V273-V280 WeakPolarHBondContact O-CA 3.48Å; V273-Q281 HydrophobicContact CG2-CB 3.95Å; V273-Q281 PolarHBondContact N-O 3.27Å; V273-Q281 PolarHBondContact O-N 3.39Å; V273-V283 HydrophobicContact CG2-CG2 4.27Å
274G95.9Very high92.2Very high0 Ų014.4 Ų14.40%09%0.089CC..EExtended strand (participates in β ladder)trans-113.1130.5178.500000110.7L259 T260L259-G274 PolarHBondContact N-O 2.63Å; T260-G274 PolarHBondContact N-O 2.83Å; T260-G274 PolarHBondContact O-N 3.33Å
275S93.4Very high91.9Very high0 Ų015.4 Ų15.40%09%0.094CC..EExtended strand (participates in β ladder)trans-104.9156.8179.966.10000112.9L255 P257 T277 G278 I279 I325L255-S275 WeakPolarHBondContact O-CB 3.38Å; P257-S275 CarbonylContact O-C 3.49Å; P257-S275 VanDerWaalsContact O-CA 3.25Å; P257-S275 WeakPolarHBondContact O-CA 3.48Å; P257-S275 WeakPolarHBondContact O-CB 3.4Å; S275-T277 PolarHBondContact O-N 2.75Å; S275-T277 PolarHBondContact OG-N 2.74Å; S275-T277 PolarHBondContact OG-OG1 2.83Å; S275-T277 VanDerWaalsContact OG-OG1 3.13Å; S275-G278 PolarHBondContact O-N 3.42Å; S275-I279 PolarHBondContact N-O 2.77Å; S275-I279 WeakPolarHBondContact OG-CA 3.05Å; S275-I279 WeakPolarHBondContact OG-CB 3.44Å; S275-I279 PolarHBondContact OG-N 2.95Å; S275-I279 PolarHBondContact OG-O 2.84Å; S275-I325 PolarHBondContact O-N 2.96Å
276V90.4Very high91.5Very high2 Ų217.2 Ų17.21%0.01211%0.108CC..THydrogen-bonded Turntrans-61.1-23.6168.2-178.40000111.6L230 P257 L259 G278 L319 S324L230-V276 HydrophobicContact CD1-CG2 4.38Å; P257-V276 HydrophobicContact CB-CB 3.98Å; P257-V276 HydrophobicContact CB-CG2 3.59Å; P257-V276 PolarHBondContact O-N 3.42Å; L259-V276 HydrophobicContact CD1-CG2 3.77Å; L259-V276 HydrophobicContact CD2-CG2 3.79Å; L259-V276 HydrophobicContact CG-CG2 3.51Å; V276-G278 PolarHBondContact O-N 3.49Å; V276-L319 HydrophobicContact CG1-CB 3.33Å; V276-L319 HydrophobicContact CG1-CD1 4.13Å; V276-L319 HydrophobicContact CG1-CG 4.37Å; V276-S324 WeakPolarHBondContact O-CA 3.17Å; V276-S324 PolarHBondContact O-OG 2.97Å
277T88Confident91.3Very high19 Ų1917.3 Ų17.312%0.11710%0.101CC..THydrogen-bonded Turntrans-82.47.6-177.9750000114.4L255 S275 I279 R297L255-T277 WeakPolarHBondContact O-CG2 3.39Å; L255-T277 PolarHBondContact O-OG1 2.81Å; S275-T277 PolarHBondContact O-N 2.75Å; S275-T277 PolarHBondContact OG-N 2.74Å; S275-T277 PolarHBondContact OG-OG1 2.83Å; S275-T277 VanDerWaalsContact OG-OG1 3.13Å; T277-I279 WeakPolarHBondContact OG1-CD1 3.29Å; T277-I279 WeakPolarHBondContact OG1-CG1 3.44Å; T277-R297 PolarHBondContact O-NH2 2.93Å
278G91.2Very high91Very high0 Ų016 Ų160%010%0.097CC..SBendtrans78.617.617900000114.2S275 V276 R297 I298 G323S275-G278 PolarHBondContact O-N 3.42Å; V276-G278 PolarHBondContact O-N 3.49Å; G278-R297 WeakPolarHBondContact O-CA 3.02Å; G278-I298 PolarHBondContact O-N 3.19Å; G278-G323 WeakPolarHBondContact CA-O 3.19Å
279I94.6Very high91.1Very high13 Ų1321 Ų217%0.06712%0.117CC..EExtended strand (participates in β ladder)trans-103.7128.1-179.5-55.6172.9000109.7L255 S275 T277 M295 D296 R297 I325L255-I279 HydrophobicContact CD2-CG2 3.93Å; S275-I279 PolarHBondContact N-O 2.77Å; S275-I279 WeakPolarHBondContact OG-CA 3.05Å; S275-I279 WeakPolarHBondContact OG-CB 3.44Å; S275-I279 PolarHBondContact OG-N 2.95Å; S275-I279 PolarHBondContact OG-O 2.84Å; T277-I279 WeakPolarHBondContact OG1-CD1 3.29Å; T277-I279 WeakPolarHBondContact OG1-CG1 3.44Å; I279-M295 HydrophobicContact CG2-CG 3.64Å; I279-M295 HydrophobicContact CG2-SD 4.04Å; I279-D296 WeakPolarHBondContact CA-O 3.44Å; I279-R297 HydrophobicContact CG1-CB 4.34Å; I279-R297 HydrophobicContact CG1-CG 4.06Å; I279-I325 WeakPolarHBondContact O-CD1 3.43Å
280V96.2Very high91.3Very high0 Ų022 Ų220%013%0.125CC..EExtended strand (participates in β ladder)trans-99135164.8590000108.4V273 M295 D296 I325 L328 L338 V340 Y350 I359V273-V280 WeakPolarHBondContact O-CA 3.48Å; V280-M295 WeakPolarHBondContact O-CA 3.43Å; V280-D296 HydrophobicContact CG1-CB 3.93Å; V280-D296 PolarHBondContact N-O 3.07Å; V280-D296 PolarHBondContact O-N 2.83Å; V280-I325 HydrophobicContact CB-CD1 3.65Å; V280-I325 HydrophobicContact CG1-CD1 4.46Å; V280-I325 VanDerWaalsContact N-CD1 3.27Å; V280-L328 HydrophobicContact CG2-CD2 4.16Å; V280-L338 HydrophobicContact CG2-CD2 4.04Å; V280-V340 HydrophobicContact CG2-CG2 4.43Å; V280-Y350 HydrophobicContact CG1-CE2 4.06Å; V280-I359 HydrophobicContact CG1-CD1 3.9Å
281Q96.3Very high91.3Very high8 Ų822.6 Ų22.64%0.03713%0.129CC..EExtended strand (participates in β ladder)trans-136.5130.1-178.1-18066.16800110.8L255 A272 V273 V283 T290 G294L255-Q281 HydrophobicContact CD1-CB 3.74Å; L255-Q281 HydrophobicContact CD1-CG 3.96Å; L255-Q281 HydrophobicContact CD2-CB 3.82Å; L255-Q281 HydrophobicContact CD2-CG 4.08Å; L255-Q281 HydrophobicContact CG-CB 4.45Å; A272-Q281 CarbonylContact C-O 3.51Å; A272-Q281 WeakPolarHBondContact CA-O 3.47Å; V273-Q281 HydrophobicContact CG2-CB 3.95Å; V273-Q281 PolarHBondContact N-O 3.27Å; V273-Q281 PolarHBondContact O-N 3.39Å; Q281-V283 HydrophobicContact CG-CG2 3.98Å; Q281-T290 HydrophobicContact CG-CG2 3.82Å; Q281-G294 CarbonylContact C-O 3.41Å; Q281-G294 WeakPolarHBondContact CA-O 3.37Å; Q281-G294 PolarHBondContact NE2-O 3.25Å
282M96.2Very high91.2Very high0 Ų028.3 Ų28.30%016%0.164CC..EExtended strand (participates in β ladder)trans-87.5131.3168.1-55.2-58.5-69.400109.3I270 F271 A272 C291 G294 F330 L338 G357 I359I270-M282 HydrophobicContact CG2-CB 4.49Å; I270-M282 HydrophobicContact CG2-CE 3.55Å; F271-M282 CarbonylContact O-C 3.56Å; F271-M282 WeakPolarHBondContact O-CA 3.18Å; A272-M282 HydrophobicContact CB-CE 4.26Å; A272-M282 HydrophobicContact CB-SD 3.52Å; A272-M282 VanDerWaalsContact CB-SD 3.52Å; M282-C291 HydrophobicContact CB-CB 3.94Å; M282-C291 PolarHBondContact O-N 3.34Å; M282-G294 WeakPolarHBondContact CG-O 3.44Å; M282-G294 PolarHBondContact N-O 2.81Å; M282-F330 HydrophobicContact CE-CE1 4.32Å; M282-F330 HydrophobicContact CE-CZ 3.77Å; M282-F330 HydrophobicContact SD-CZ 4.36Å; M282-L338 HydrophobicContact SD-CD2 4.05Å; M282-G357 WeakPolarHBondContact CB-O 3.28Å; M282-G357 VanDerWaalsContact CG-O 3.25Å; M282-G357 WeakPolarHBondContact CG-O 3.23Å; M282-I359 HydrophobicContact CG-CG2 3.63Å; M282-I359 HydrophobicContact SD-CG2 4.03Å
283V94.1Very high91Very high0 Ų035.7 Ų35.70%020%0.196CC..EExtended strand (participates in β ladder)trans-125.4139.6-177.1-176.80000108.7Y248 I270 F271 V273 Q281Y248-V283 HydrophobicContact CD1-CG1 3.95Å; Y248-V283 HydrophobicContact CE1-CG1 3.53Å; I270-V283 WeakPolarHBondContact CA-O 3.43Å; F271-V283 HydrophobicContact CD1-CB 4.4Å; F271-V283 WeakPolarHBondContact CD1-O 3.37Å; F271-V283 HydrophobicContact CD2-CB 4.34Å; F271-V283 HydrophobicContact CE1-CB 3.87Å; F271-V283 HydrophobicContact CE1-CG1 3.79Å; F271-V283 HydrophobicContact CE2-CB 3.82Å; F271-V283 HydrophobicContact CE2-CG1 4.19Å; F271-V283 HydrophobicContact CE2-CG2 4.32Å; F271-V283 HydrophobicContact CZ-CB 3.56Å; F271-V283 HydrophobicContact CZ-CG1 3.48Å; F271-V283 VanDerWaalsContact CZ-CG1 3.48Å; F271-V283 HydrophobicContact CZ-CG2 4.41Å; F271-V283 PolarHBondContact N-O 2.94Å; F271-V283 PolarHBondContact O-N 3.43Å; V273-V283 HydrophobicContact CG2-CG2 4.27Å; Q281-V283 HydrophobicContact CG-CG2 3.98Å
284N88.9Confident90.9Very high30 Ų3035.7 Ų35.716%0.1620%0.195CC..EExtended strand (participates in β ladder)trans-95.2122.9176.3179.1-70.5000110N269 S286 T287 G288 K289N269-N284 PolarHBondContact ND2-ND2 3.19Å; N269-N284 VanDerWaalsContact ND2-ND2 3.17Å; N269-N284 PolarHBondContact ND2-OD1 2.88Å; N269-N284 CarbonylContact O-C 3.53Å; N269-N284 WeakPolarHBondContact O-CA 3.41Å; N284-S286 PolarHBondContact OD1-N 3.45Å; N284-S286 PolarHBondContact OD1-OG 3.32Å; N284-S286 VanDerWaalsContact OD1-OG 3.11Å; N284-T287 WeakPolarHBondContact CB-OG1 3.45Å; N284-T287 VanDerWaalsContact CG-OG1 3.28Å; N284-T287 WeakPolarHBondContact OD1-CG2 3.41Å; N284-T287 PolarHBondContact OD1-N 3.37Å; N284-T287 PolarHBondContact OD1-OG1 2.83Å; N284-G288 PolarHBondContact O-N 3.1Å; N284-K289 PolarHBondContact N-O 3.1Å
285L87.1Confident90.9Very high21 Ų2140.8 Ų40.811%0.1122%0.221CC..THydrogen-bonded Turntrans-66-42.8-172.7-177.6150.9000112.8L236 R246 Y248 F263 N269 F271L236-L285 HydrophobicContact CD1-CD1 3.69Å; L236-L285 HydrophobicContact CD1-CG 4.44Å; L236-L285 HydrophobicContact CD2-CD1 3.71Å; L236-L285 HydrophobicContact CD2-CD2 3.89Å; L236-L285 HydrophobicContact CD2-CG 3.66Å; L236-L285 HydrophobicContact CG-CD1 4.36Å; R246-L285 PolarHBondContact NH1-O 2.74Å; Y248-L285 VanDerWaalsContact OH-CA 3.28Å; Y248-L285 WeakPolarHBondContact OH-CA 3.43Å; Y248-L285 PolarHBondContact OH-O 2.7Å; F263-L285 HydrophobicContact CE1-CD1 3.58Å; F263-L285 HydrophobicContact CZ-CD1 3.91Å; N269-L285 WeakPolarHBondContact O-CB 3.36Å; N269-L285 PolarHBondContact O-N 2.84Å; N269-L285 WeakPolarHBondContact OD1-CB 3.46Å; F271-L285 HydrophobicContact CD1-CB 4.22Å; F271-L285 HydrophobicContact CE1-CB 4.09Å
286S78.9Confident90.9Very high70 Ų7042.2 Ų42.249%0.4923%0.228SC..THydrogen-bonded Turntrans-78.3-28.1-175.769.10000113.5R246 N269 N284R246-S286 PolarHBondContact NH1-O 3.49Å; N269-S286 PolarHBondContact ND2-OG 2.98Å; N269-S286 WeakPolarHBondContact OD1-CB 3.32Å; N269-S286 PolarHBondContact OD1-N 3.06Å; N269-S286 PolarHBondContact OD1-OG 3.25Å; N284-S286 PolarHBondContact OD1-N 3.45Å; N284-S286 PolarHBondContact OD1-OG 3.32Å; N284-S286 VanDerWaalsContact OD1-OG 3.11Å
287T83.7Confident91.1Very high70 Ų7047.1 Ų47.143%0.42925%0.247SC..THydrogen-bonded Turntrans-94.8-22.2-179.761.10000113.9R246 N284 K289R246-T287 PolarHBondContact NH2-O 3.37Å; N284-T287 WeakPolarHBondContact CB-OG1 3.45Å; N284-T287 VanDerWaalsContact CG-OG1 3.28Å; N284-T287 WeakPolarHBondContact OD1-CG2 3.41Å; N284-T287 PolarHBondContact OD1-N 3.37Å; N284-T287 PolarHBondContact OD1-OG1 2.83Å; T287-K289 PolarHBondContact OG1-N 3.38Å
288G81.3Confident91.3Very high14 Ų1446.5 Ų46.514%0.14424%0.242CC..  trans830.6-173.600000113.5Y248 N284Y248-G288 WeakPolarHBondContact CD1-O 3.31Å; N284-G288 PolarHBondContact O-N 3.1Å
289K87.1Confident91Very high148 Ų14847 Ų4764%0.64325%0.245SC*.SBendtrans-112.5155.7-165.3-65-178-179.8179.20112.2N284 T287N284-K289 PolarHBondContact N-O 3.1Å; T287-K289 PolarHBondContact OG1-N 3.38Å
290T93.2Very high89.9Confident65 Ų6552 Ų5240%0.39927%0.271SS..EExtended strand (participates in β ladder)trans-66.5139.7170.254.50000111.3L253 Q281L253-T290 HydrophobicContact CD2-CG2 3.61Å; Q281-T290 HydrophobicContact CG-CG2 3.82Å
291C92.8Very high88.3Confident12 Ų1253.1 Ų53.18%0.08128%0.279CS..EExtended strand (participates in β ladder)trans-67.9144.5174.3-62.60000111.7M282 K293 G294 T356M282-C291 HydrophobicContact CB-CB 3.94Å; M282-C291 PolarHBondContact O-N 3.34Å; C291-K293 PolarHBondContact O-N 2.99Å; C291-G294 PolarHBondContact O-N 3.11Å; C291-T356 VanDerWaalsContact CB-O 3.31Å; C291-T356 WeakPolarHBondContact CB-O 3.44Å; C291-T356 PolarHBondContact SG-O 2.7Å
292V91.9Very high86.3Confident122 Ų12255.2 Ų55.274%0.73930%0.298SS*.EExtended strand (participates in β ladder)trans-63.3126.5176.9176.80000109.3G294V292-G294 PolarHBondContact O-N 2.79Å; V292-G294 VanDerWaalsContact O-N 3.07Å
293K93.2Very high83.8Confident155 Ų15565 Ų6567%0.67434%0.344SS*.EExtended strand (participates in β ladder)trans53.623.7-173.8-62177.5-178.41780113.3C291 M295 F358 I359C291-K293 PolarHBondContact O-N 2.99Å; K293-M295 VanDerWaalsContact C-N 3.26Å; K293-M295 PolarHBondContact O-N 2.82Å; K293-F358 HydrophobicContact CB-CD2 3.3Å; K293-F358 HydrophobicContact CB-CE2 3.57Å; K293-F358 HydrophobicContact CD-CD2 4.01Å; K293-F358 HydrophobicContact CD-CE2 3.71Å; K293-F358 HydrophobicContact CG-CD2 4.33Å; K293-F358 HydrophobicContact CG-CE2 4.3Å; K293-F358 WeakPolarHBondContact O-CD2 3.25Å; K293-I359 PolarHBondContact O-N 3.41Å
294G94.2Very high81.5Confident0 Ų068.8 Ų68.80%038%0.383CS..EExtended strand (participates in β ladder)trans-88.419.617500000113.5Q281 M282 C291 V292 G357Q281-G294 CarbonylContact C-O 3.41Å; Q281-G294 WeakPolarHBondContact CA-O 3.37Å; Q281-G294 PolarHBondContact NE2-O 3.25Å; M282-G294 WeakPolarHBondContact CG-O 3.44Å; M282-G294 PolarHBondContact N-O 2.81Å; C291-G294 PolarHBondContact O-N 3.11Å; V292-G294 PolarHBondContact O-N 2.79Å; V292-G294 VanDerWaalsContact O-N 3.07Å; G294-G357 WeakPolarHBondContact CA-O 3.29Å
295M95.7Very high79.7Confident108 Ų10868.9 Ų68.953%0.53239%0.386SS..EExtended strand (participates in β ladder)trans-124.6137.7-176.1-169.3-168.665.800110.2I279 V280 K293I279-M295 HydrophobicContact CG2-CG 3.64Å; I279-M295 HydrophobicContact CG2-SD 4.04Å; V280-M295 WeakPolarHBondContact O-CA 3.43Å; K293-M295 VanDerWaalsContact C-N 3.26Å; K293-M295 PolarHBondContact O-N 2.82Å
296D95.1Very high77.9Confident29 Ų2977 Ų7716%0.15542%0.421CS..EExtended strand (participates in β ladder)trans-142.8150.7167.2-174.137.5000112.2I279 V280 Y350 I359 R361I279-D296 WeakPolarHBondContact CA-O 3.44Å; V280-D296 HydrophobicContact CG1-CB 3.93Å; V280-D296 PolarHBondContact N-O 3.07Å; V280-D296 PolarHBondContact O-N 2.83Å; D296-Y350 HydrophobicContact CB-CE1 3.66Å; D296-Y350 WeakPolarHBondContact OD2-CE1 3.36Å; D296-Y350 VanDerWaalsContact OD2-CZ 3.27Å; D296-Y350 PolarHBondContact OD2-OH 2.96Å; D296-I359 HydrophobicContact CB-CD1 4.06Å; D296-R361 VanDerWaalsContact CG-NE 3.33Å; D296-R361 VanDerWaalsContact CG-NH2 3.26Å; D296-R361 IonicContact OD1-CZ 3.66Å; D296-R361 IonicContact OD1-NE 2.93Å; D296-R361 PolarHBondContact OD1-NE 2.8Å; D296-R361 IonicContact OD1-NH2 2.95Å; D296-R361 PolarHBondContact OD1-NH2 3.19Å; D296-R361 IonicContact OD2-CZ 3.33Å; D296-R361 VanDerWaalsContact OD2-CZ 3.28Å; D296-R361 IonicContact OD2-NE 3.29Å; D296-R361 PolarHBondContact OD2-NE 3.35Å; D296-R361 IonicContact OD2-NH2 2.7Å; D296-R361 PolarHBondContact OD2-NH2 2.79Å
297R93.8Very high76.8Confident106 Ų10676.2 Ų76.240%0.441%0.413SS..EExtended strand (participates in β ladder)trans-115.2104.6177.7-171.5171.8-14913815.5110.6T277 G278 I279 H299 R361T277-R297 PolarHBondContact O-NH2 2.93Å; G278-R297 WeakPolarHBondContact O-CA 3.02Å; I279-R297 HydrophobicContact CG1-CB 4.34Å; I279-R297 HydrophobicContact CG1-CG 4.06Å; R297-H299 WeakPolarHBondContact CG-O 3.47Å; R297-H299 PolarHBondContact NE-O 3.29Å; R297-R361 PolarHBondContact O-NH2 3.11Å
298I91.5Very high75.5Confident6 Ų682.4 Ų82.43%0.03143%0.428CS..SBendtrans-72.3-39.8-177.9-59.7173.7000110.7G278 I325 V340 T342 Q348 Y350G278-I298 PolarHBondContact O-N 3.19Å; I298-I325 HydrophobicContact CD1-CD1 4.08Å; I298-I325 HydrophobicContact CD1-CG1 4.4Å; I298-V340 HydrophobicContact CD1-CB 4.06Å; I298-V340 HydrophobicContact CD1-CG1 3.55Å; I298-T342 HydrophobicContact CD1-CG2 4.19Å; I298-T342 HydrophobicContact CG2-CG2 4.25Å; I298-Q348 HydrophobicContact CD1-CB 3.84Å; I298-Q348 HydrophobicContact CD1-CG 4.19Å; I298-Q348 HydrophobicContact CG1-CB 4.39Å; I298-Q348 HydrophobicContact CG1-CG 4.33Å; I298-Y350 HydrophobicContact CD1-CE2 4.39Å; I298-Y350 WeakPolarHBondContact CD1-OH 3.18Å; I298-Y350 WeakPolarHBondContact CG1-OH 3.29Å
299H85.1Confident74.2Confident11 Ų1187.4 Ų87.45%0.05146%0.458CS..SBendtrans-126.6137.7-177.2-66-78.6000111.2R297 A301 G323 T342 I346R297-H299 WeakPolarHBondContact CG-O 3.47Å; R297-H299 PolarHBondContact NE-O 3.29Å; H299-A301 PolarHBondContact O-N 3.05Å; H299-G323 VanDerWaalsContact CD2-CA 3.44Å; H299-G323 WeakPolarHBondContact CD2-CA 3.37Å; H299-G323 PolarHBondContact CD2-O 2.92Å; H299-T342 PolarHBondContact NE2-OG1 3.16Å; H299-I346 VanDerWaalsContact CE1-CD1 3.43Å; H299-I346 WeakPolarHBondContact CE1-CD1 3.3Å
300I72.9Confident72.8Confident118 Ų11886.6 Ų86.661%0.60546%0.461SS*.PPolyproline II helixtrans-80.9117169.5-57.9173.5000106.3A302 F409I300-A302 PolarHBondContact O-N 3.12Å; I300-F409 HydrophobicContact CD1-CE1 4.29Å
301A62.5Low71.7Confident22 Ų2284.6 Ų84.618%0.18245%0.449CS..PPolyproline II helixtrans-52.6135.3174.500000109.6H299 Q303H299-A301 PolarHBondContact O-N 3.05Å; A301-Q303 PolarHBondContact O-N 2.95Å
302A54.1Low71Confident53 Ų5386.7 Ų86.744%0.43846%0.464SS..PPolyproline II helixtrans-54.1128.6178.600000109.7I300 G304 S305I300-A302 PolarHBondContact O-N 3.12Å; A302-G304 PolarHBondContact O-N 2.85Å; A302-S305 WeakPolarHBondContact O-CB 3.32Å; A302-S305 PolarHBondContact O-N 2.96Å
303Q43.7Very low70.4Confident205 Ų20583.2 Ų83.296%0.95844%0.441SS*.THydrogen-bonded Turntrans-56.3116.1179.2-71.9-146.6-3.100109.6A301A301-Q303 PolarHBondContact O-N 2.95Å
304G44.5Very low69.7Low79 Ų7979.7 Ų79.781%0.81443%0.432SS*.THydrogen-bonded Turntrans128.2-26.3-172.400000113.2A302 K306A302-G304 PolarHBondContact O-N 2.85Å; G304-K306 PolarHBondContact O-N 3.15Å
305S50.8Low68.9Low33 Ų3384.6 Ų84.623%0.23146%0.455CS..  trans-81.651.5178.2178.70000112.7A302 T307 L319A302-S305 WeakPolarHBondContact O-CB 3.32Å; A302-S305 PolarHBondContact O-N 2.96Å; S305-T307 PolarHBondContact O-N 3.07Å; S305-L319 WeakPolarHBondContact OG-CD2 3.46Å
306K51.2Low68Low192 Ų19280.2 Ų80.284%0.83543%0.434SS*.  trans-80.5107.4165.8-72.7-172.4179.5-178.90107.3G304 R308G304-K306 PolarHBondContact O-N 3.15Å; K306-R308 PolarHBondContact O-N 3.28Å
307T54.8Low67.3Low53 Ų5379.9 Ų79.933%0.32543%0.431SS..PPolyproline II helixtrans-57.5126.6170.954.80000108.3P257 S305 L316 L319P257-T307 HydrophobicContact CG-CG2 4.21Å; S305-T307 PolarHBondContact O-N 3.07Å; T307-L316 HydrophobicContact CG2-CD2 4.4Å; T307-L319 HydrophobicContact CG2-CD1 3.55Å
308R57Low66.6Low200 Ų20077.5 Ų77.576%0.75543%0.43SS*.PPolyproline II helixtrans-79.7138.2171.9-66.1-178.2-178-170.91.1107.1K306 N310 S311K306-R308 PolarHBondContact O-N 3.28Å; R308-N310 PolarHBondContact O-N 3.46Å; R308-N310 VanDerWaalsContact O-N 3.08Å; R308-S311 PolarHBondContact N-OG 3.44Å; R308-S311 VanDerWaalsContact N-OG 3.14Å; R308-S311 PolarHBondContact O-N 2.83Å; R308-S311 VanDerWaalsContact O-N 3.08Å; R308-S311 PolarHBondContact O-OG 2.96Å
309P53.2Low66Low119 Ų11978.2 Ų78.277%0.77343%0.434SS*.THydrogen-bonded Turntrans-53.8124161.325-30.8000106
310N57.9Low65.8Low130 Ų13078.6 Ų78.670%0.69544%0.436SS*.THydrogen-bonded Turntrans89.316.6-173.7-55.5-44.8000119.7K209 R308K209-N310 VanDerWaalsContact NZ-CG 3.28Å; K209-N310 PolarHBondContact NZ-O 3.23Å; K209-N310 PolarHBondContact NZ-OD1 3.24Å; R308-N310 PolarHBondContact O-N 3.46Å; R308-N310 VanDerWaalsContact O-N 3.08Å
311S71Confident66.1Low23 Ų2374.5 Ų74.516%0.16142%0.423CS..  trans-57.2145.7173.2-52.40000112.1R308 E315R308-S311 PolarHBondContact N-OG 3.44Å; R308-S311 VanDerWaalsContact N-OG 3.14Å; R308-S311 PolarHBondContact O-N 2.83Å; R308-S311 VanDerWaalsContact O-N 3.08Å; R308-S311 PolarHBondContact O-OG 2.96Å; S311-E315 WeakPolarHBondContact CA-OE2 3.24Å; S311-E315 WeakPolarHBondContact CB-OE2 3.08Å
312S76.5Confident67Low56 Ų5674.8 Ų74.839%0.39242%0.423SS..  trans-71.4154.8176.470.30000111.3T314 E315 L316S312-T314 PolarHBondContact O-N 2.98Å; S312-T314 VanDerWaalsContact O-N 3.17Å; S312-E315 PolarHBondContact N-OE2 2.81Å; S312-E315 WeakPolarHBondContact O-CA 3.48Å; S312-E315 WeakPolarHBondContact O-CB 3.19Å; S312-E315 PolarHBondContact O-N 2.97Å; S312-E315 VanDerWaalsContact OG-CG 3.32Å; S312-E315 WeakPolarHBondContact OG-CG 3.31Å; S312-E315 PolarHBondContact OG-N 2.86Å; S312-E315 VanDerWaalsContact OG-N 3.15Å; S312-L316 WeakPolarHBondContact O-CG 3.13Å; S312-L316 PolarHBondContact O-N 3.28Å
313I79.5Confident68.6Low50 Ų5072.3 Ų72.326%0.25640%0.402SS..Hα-helixtrans-51.8-41.3174.9-68.8169.2000111Q210 E212 L230 E315 L316 R317Q210-I313 WeakPolarHBondContact O-CD1 3.39Å; E212-I313 VanDerWaalsContact CD-CG2 3.46Å; E212-I313 HydrophobicContact CG-CD1 3.99Å; E212-I313 HydrophobicContact CG-CG1 4.44Å; E212-I313 HydrophobicContact CG-CG2 4.02Å; E212-I313 VanDerWaalsContact OE1-CG2 3.32Å; E212-I313 WeakPolarHBondContact OE1-CG2 3.4Å; L230-I313 HydrophobicContact CD2-CG2 4.1Å; I313-E315 PolarHBondContact O-N 3.01Å; I313-L316 PolarHBondContact O-N 2.61Å; I313-R317 HydrophobicContact CG2-CG 4.33Å; I313-R317 WeakPolarHBondContact O-CB 3.45Å; I313-R317 VanDerWaalsContact O-CG 3.32Å; I313-R317 WeakPolarHBondContact O-CG 3.49Å; I313-R317 PolarHBondContact O-N 3.31Å
314T78.8Confident70.8Confident80 Ų8062.6 Ų62.649%0.49136%0.357SS..Hα-helixtrans-62.9-40.7178-49.50000112.3S312 R317 S318 V495S312-T314 PolarHBondContact O-N 2.98Å; S312-T314 VanDerWaalsContact O-N 3.17Å; T314-R317 PolarHBondContact O-N 2.88Å; T314-S318 WeakPolarHBondContact O-CB 3.49Å; T314-S318 PolarHBondContact O-N 3.03Å; T314-V495 HydrophobicContact CG2-CG1 3.74Å
315E77.2Confident73.2Confident104 Ų10458.8 Ų58.849%0.48632%0.318SS..Hα-helixtrans-64.3-42.6173-74171.316200111.1S311 S312 I313 R317 S318S311-E315 WeakPolarHBondContact CA-OE2 3.24Å; S311-E315 WeakPolarHBondContact CB-OE2 3.08Å; S312-E315 PolarHBondContact N-OE2 2.81Å; S312-E315 WeakPolarHBondContact O-CA 3.48Å; S312-E315 WeakPolarHBondContact O-CB 3.19Å; S312-E315 PolarHBondContact O-N 2.97Å; S312-E315 VanDerWaalsContact OG-CG 3.32Å; S312-E315 WeakPolarHBondContact OG-CG 3.31Å; S312-E315 PolarHBondContact OG-N 2.86Å; S312-E315 VanDerWaalsContact OG-N 3.15Å; I313-E315 PolarHBondContact O-N 3.01Å; E315-R317 VanDerWaalsContact C-N 3.33Å; E315-R317 PolarHBondContact O-N 2.84Å; E315-S318 WeakPolarHBondContact O-CB 3.39Å; E315-S318 PolarHBondContact O-N 3.34Å; E315-S318 PolarHBondContact O-OG 3.48Å
316L77.3Confident75.3Confident16 Ų1657.3 Ų57.38%0.08431%0.307CS..Hα-helixtrans-64.6-39.1179.1-61.3-179.9000111.9L230 P257 T307 S312 I313 L319L230-L316 HydrophobicContact CD1-CB 4.32Å; L230-L316 HydrophobicContact CD2-CB 3.65Å; L230-L316 HydrophobicContact CD2-CD1 4.29Å; L230-L316 HydrophobicContact CG-CB 3.74Å; L230-L316 HydrophobicContact CG-CD1 4Å; L230-L316 WeakPolarHBondContact O-CD1 3.17Å; P257-L316 HydrophobicContact CG-CD2 3.58Å; P257-L316 HydrophobicContact CG-CG 4.41Å; T307-L316 HydrophobicContact CG2-CD2 4.4Å; S312-L316 WeakPolarHBondContact O-CG 3.13Å; S312-L316 PolarHBondContact O-N 3.28Å; I313-L316 PolarHBondContact O-N 2.61Å; L316-L319 WeakPolarHBondContact O-CB 3.31Å; L316-L319 PolarHBondContact O-N 2.95Å
317R80.8Confident77.5Confident22 Ų2248.3 Ų48.38%0.08327%0.268CS..Hα-helixtrans-67.1-33.7173-73.5172.4174-179.9-18.3113E212 L230 I313 T314 E315 L319 L320 P496 T497 L499E212-R317 VanDerWaalsContact CD-CZ 3.44Å; E212-R317 IonicContact OE1-CZ 3Å; E212-R317 IonicContact OE1-NE 3.26Å; E212-R317 IonicContact OE1-NH1 2.67Å; E212-R317 IonicContact OE1-NH2 3.6Å; E212-R317 PolarHBondContact OE1-NH2 2.98Å; E212-R317 IonicContact OE2-CZ 2.69Å; E212-R317 IonicContact OE2-NE 3.01Å; E212-R317 PolarHBondContact OE2-NE 3.11Å; E212-R317 IonicContact OE2-NH2 3.72Å; E212-R317 PolarHBondContact OE2-NH2 3.34Å; L230-R317 HydrophobicContact CD2-CG 4.05Å; I313-R317 HydrophobicContact CG2-CG 4.33Å; I313-R317 WeakPolarHBondContact O-CB 3.45Å; I313-R317 VanDerWaalsContact O-CG 3.32Å; I313-R317 WeakPolarHBondContact O-CG 3.49Å; I313-R317 PolarHBondContact O-N 3.31Å; T314-R317 PolarHBondContact O-N 2.88Å; E315-R317 VanDerWaalsContact C-N 3.33Å; E315-R317 PolarHBondContact O-N 2.84Å; R317-L319 PolarHBondContact O-N 2.84Å; R317-L319 VanDerWaalsContact O-N 3.1Å; R317-L320 WeakPolarHBondContact O-CB 3.27Å; R317-L320 WeakPolarHBondContact O-CG 3.34Å; R317-L320 PolarHBondContact O-N 3.24Å; R317-L320 VanDerWaalsContact O-N 3.08Å; R317-P496 HydrophobicContact CB-CG 4.23Å; R317-T497 PolarHBondContact NH1-O 2.98Å; R317-L499 HydrophobicContact CG-CD2 4.06Å
318S78.8Confident79.5Confident55 Ų5546.3 Ų46.339%0.38526%0.256SS..THydrogen-bonded Turntrans-64.1-13.8178.179.10000113.9T314 E315 L320T314-S318 WeakPolarHBondContact O-CB 3.49Å; T314-S318 PolarHBondContact O-N 3.03Å; E315-S318 WeakPolarHBondContact O-CB 3.39Å; E315-S318 PolarHBondContact O-N 3.34Å; E315-S318 PolarHBondContact O-OG 3.48Å; S318-L320 VanDerWaalsContact C-N 3.32Å
319L78.7Confident81.3Confident22 Ų2237.4 Ų37.412%0.11523%0.225CC..THydrogen-bonded Turntrans-79.4-13.4175.9-58.5179.5000113.2P257 V276 S305 T307 L316 R317 T322P257-L319 HydrophobicContact CG-CD1 4.46Å; V276-L319 HydrophobicContact CG1-CB 3.33Å; V276-L319 HydrophobicContact CG1-CD1 4.13Å; V276-L319 HydrophobicContact CG1-CG 4.37Å; S305-L319 WeakPolarHBondContact OG-CD2 3.46Å; T307-L319 HydrophobicContact CG2-CD1 3.55Å; L316-L319 WeakPolarHBondContact O-CB 3.31Å; L316-L319 PolarHBondContact O-N 2.95Å; R317-L319 PolarHBondContact O-N 2.84Å; R317-L319 VanDerWaalsContact O-N 3.1Å; L319-T322 WeakPolarHBondContact O-CB 3.39Å; L319-T322 VanDerWaalsContact O-CG2 3.25Å; L319-T322 WeakPolarHBondContact O-CG2 3.31Å; L319-T322 PolarHBondContact O-N 3.33Å; L319-T322 PolarHBondContact O-OG1 2.97Å
320L81.4Confident83.2Confident19 Ų1932.3 Ų32.310%0.09919%0.191CC..THydrogen-bonded Turntrans-59.8142.1169.7-66174000110.2L259 R317 S318 F492 P496 L499L259-L320 HydrophobicContact CD1-CD2 3.74Å; L259-L320 HydrophobicContact CD2-CD2 4.47Å; R317-L320 WeakPolarHBondContact O-CB 3.27Å; R317-L320 WeakPolarHBondContact O-CG 3.34Å; R317-L320 PolarHBondContact O-N 3.24Å; R317-L320 VanDerWaalsContact O-N 3.08Å; S318-L320 VanDerWaalsContact C-N 3.32Å; L320-F492 HydrophobicContact CD1-CE1 4.03Å; L320-F492 HydrophobicContact CD1-CZ 4.09Å; L320-P496 HydrophobicContact CD1-CG 4.07Å; L320-L499 HydrophobicContact CD1-CD2 3.9Å
321G78.8Confident84.6Confident32 Ų3226.2 Ų26.233%0.3316%0.158SC..THydrogen-bonded Turntrans92.8-6.2-170.600000114.6D343 R344G321-D343 WeakPolarHBondContact CA-OD2 3.22Å; G321-D343 PolarHBondContact N-OD2 3.19Å; G321-R344 PolarHBondContact O-NE 2.67Å; G321-R344 VanDerWaalsContact O-NE 3.09Å; G321-R344 PolarHBondContact O-NH2 3.31Å
322T81.8Confident84.7Confident28 Ų2830.2 Ų30.217%0.17218%0.177CC..SBendtrans-89.83.3-177.166.80000114.8L319 D343 R344L319-T322 WeakPolarHBondContact O-CB 3.39Å; L319-T322 VanDerWaalsContact O-CG2 3.25Å; L319-T322 WeakPolarHBondContact O-CG2 3.31Å; L319-T322 PolarHBondContact O-N 3.33Å; L319-T322 PolarHBondContact O-OG1 2.97Å; T322-D343 PolarHBondContact N-OD2 3.4Å; T322-R344 VanDerWaalsContact C-CZ 3.5Å; T322-R344 VanDerWaalsContact O-CZ 3.31Å; T322-R344 PolarHBondContact O-NH2 3.43Å
323G86.2Confident84.2Confident1 Ų131 Ų311%0.0119%0.188CC..SBendtrans102.631.9-171.900000112.6G278 H299 D343G278-G323 WeakPolarHBondContact CA-O 3.19Å; H299-G323 VanDerWaalsContact CD2-CA 3.44Å; H299-G323 WeakPolarHBondContact CD2-CA 3.37Å; H299-G323 PolarHBondContact CD2-O 2.92Å; G323-D343 VanDerWaalsContact C-OD1 3.27Å; G323-D343 WeakPolarHBondContact CA-OD1 3.34Å; G323-D343 PolarHBondContact N-OD1 2.78Å
324S91Very high83.9Confident0 Ų031.3 Ų31.30%019%0.192CC..  trans-65.6145.8178.9-45.80000111V276 T326 T342 D343V276-S324 WeakPolarHBondContact O-CA 3.17Å; V276-S324 PolarHBondContact O-OG 2.97Å; S324-T326 PolarHBondContact O-N 2.83Å; S324-T342 WeakPolarHBondContact O-CA 3.23Å; S324-T342 VanDerWaalsContact O-CB 3.31Å; S324-T342 WeakPolarHBondContact O-CB 3.43Å; S324-D343 WeakPolarHBondContact CB-OD2 3.42Å; S324-D343 PolarHBondContact N-OD1 2.91Å; S324-D343 PolarHBondContact N-OD2 3.4Å; S324-D343 PolarHBondContact O-N 2.69Å; S324-D343 PolarHBondContact OG-OD2 2.87Å
325I95.2Very high83.8Confident0 Ų027.6 Ų27.60%017%0.169CC..EExtended strand (participates in β ladder)trans-86.1109.1169.4-60.2-175000108.2L259 T260 S275 I279 V280 I298 L328 V340 T342L259-I325 WeakPolarHBondContact CB-O 3.49Å; L259-I325 WeakPolarHBondContact CD1-O 3.32Å; T260-I325 HydrophobicContact CG2-CG2 4.03Å; S275-I325 PolarHBondContact O-N 2.96Å; I279-I325 WeakPolarHBondContact O-CD1 3.43Å; V280-I325 HydrophobicContact CB-CD1 3.65Å; V280-I325 HydrophobicContact CG1-CD1 4.46Å; V280-I325 VanDerWaalsContact N-CD1 3.27Å; I298-I325 HydrophobicContact CD1-CD1 4.08Å; I298-I325 HydrophobicContact CD1-CG1 4.4Å; I325-L328 HydrophobicContact CG2-CD2 3.99Å; I325-L328 HydrophobicContact CG2-CG 4.4Å; I325-V340 HydrophobicContact CB-CG1 4.34Å; I325-V340 HydrophobicContact CD1-CG1 3.93Å; I325-V340 HydrophobicContact CG1-CG1 4.1Å; I325-V340 HydrophobicContact CG2-CG1 3.45Å; I325-V340 VanDerWaalsContact CG2-CG1 3.45Å; I325-T342 HydrophobicContact CG1-CG2 4.48Å
326T94.8Very high84.3Confident1 Ų125.7 Ų25.71%0.00616%0.163CC..EExtended strand (participates in β ladder)trans-95.8-23.6-173.448.10000113L259 S324 G341 D343 I440 L501L259-T326 HydrophobicContact CD1-CG2 4.24Å; S324-T326 PolarHBondContact O-N 2.83Å; T326-G341 PolarHBondContact N-O 3.17Å; T326-G341 VanDerWaalsContact N-O 3.1Å; T326-G341 PolarHBondContact OG1-O 2.87Å; T326-D343 HydrophobicContact CG2-CB 3.9Å; T326-I440 VanDerWaalsContact CB-O 3.3Å; T326-I440 WeakPolarHBondContact CB-O 3.4Å; T326-I440 PolarHBondContact OG1-O 2.87Å; T326-L501 HydrophobicContact CG2-CD2 3.94Å
327T96.8Very high85Confident3 Ų327.3 Ų27.32%0.01817%0.168CC..EExtended strand (participates in β ladder)trans-154.8148.7-175.4-172.80000112G341 I440 L443T327-G341 PolarHBondContact O-N 2.6Å; T327-I440 HydrophobicContact CG2-CG2 3.71Å; T327-L443 HydrophobicContact CG2-CB 3.52Å; T327-L443 PolarHBondContact OG1-N 3.2Å
328L97Very high85.7Confident12 Ų1226.3 Ų26.36%0.06316%0.164CC..EExtended strand (participates in β ladder)trans-132.4142.8177.2-63.6171.3000109T260 A262 A272 V280 I325 L338 W339 V340T260-L328 HydrophobicContact CG2-CB 4.49Å; T260-L328 HydrophobicContact CG2-CD1 3.81Å; T260-L328 HydrophobicContact CG2-CG 3.65Å; A262-L328 HydrophobicContact CB-CB 4.13Å; A272-L328 HydrophobicContact CB-CD1 3.89Å; V280-L328 HydrophobicContact CG2-CD2 4.16Å; I325-L328 HydrophobicContact CG2-CD2 3.99Å; I325-L328 HydrophobicContact CG2-CG 4.4Å; L328-L338 HydrophobicContact CB-CD1 4.3Å; L328-L338 HydrophobicContact CD2-CD1 4.24Å; L328-W339 WeakPolarHBondContact CA-O 3.34Å; L328-V340 HydrophobicContact CD2-CB 4.11Å; L328-V340 HydrophobicContact CD2-CG1 3.84Å; L328-V340 HydrophobicContact CD2-CG2 3.57Å
329A95.1Very high86.5Confident13 Ų1323.7 Ų23.711%0.10715%0.146CC..EExtended strand (participates in β ladder)trans-149.9139.2164.300000112.1W339 L443 I445A329-W339 PolarHBondContact N-O 3.23Å; A329-W339 PolarHBondContact O-N 3.31Å; A329-L443 HydrophobicContact CB-CD2 3.34Å; A329-I445 HydrophobicContact CB-CD1 3.82Å; A329-I445 HydrophobicContact CB-CG1 3.64Å
330F92.9Very high87.3Confident11 Ų1122.7 Ų22.75%0.04814%0.14CC..EExtended strand (participates in β ladder)trans-89.8149.9171.2-72.8-79.9000110.8A262 F263 P265 A272 M282 N332 Y337 L338 C352A262-F330 HydrophobicContact CB-CD2 3.94Å; A262-F330 HydrophobicContact CB-CE2 3.93Å; F263-F330 WeakPolarHBondContact O-CD2 3.48Å; P265-F330 HydrophobicContact CG-CB 3.95Å; A272-F330 HydrophobicContact CB-CE2 3.98Å; A272-F330 HydrophobicContact CB-CZ 3.88Å; M282-F330 HydrophobicContact CE-CE1 4.32Å; M282-F330 HydrophobicContact CE-CZ 3.77Å; M282-F330 HydrophobicContact SD-CZ 4.36Å; F330-N332 PolarHBondContact O-N 3.4Å; F330-Y337 WeakPolarHBondContact CA-O 3.38Å; F330-L338 HydrophobicContact CD1-CB 3.93Å; F330-L338 HydrophobicContact CD1-CD1 4.04Å; F330-L338 HydrophobicContact CD2-CD1 4.16Å; F330-L338 HydrophobicContact CE1-CB 3.6Å; F330-L338 HydrophobicContact CE1-CD1 3.78Å; F330-L338 HydrophobicContact CE1-CD2 4.24Å; F330-L338 HydrophobicContact CE1-CG 4.06Å; F330-L338 HydrophobicContact CE2-CD1 3.91Å; F330-L338 HydrophobicContact CG-CD1 4.23Å; F330-L338 HydrophobicContact CZ-CB 4.3Å; F330-L338 HydrophobicContact CZ-CD1 3.73Å; F330-L338 HydrophobicContact CZ-CD2 4.15Å; F330-L338 HydrophobicContact CZ-CG 4.27Å; F330-C352 HydrophobicContact CE1-CB 4.39Å
331E87.8Confident88Confident3 Ų321.8 Ų21.81%0.01414%0.136CC..  trans-75.4111.8169.2-174.7179.1-173.800109.9A333 T334 G335 Y337 R477E331-A333 VanDerWaalsContact C-N 3.3Å; E331-A333 PolarHBondContact O-N 3.03Å; E331-T334 PolarHBondContact O-N 2.81Å; E331-G335 WeakPolarHBondContact O-CA 3.38Å; E331-G335 PolarHBondContact O-N 2.88Å; E331-Y337 PolarHBondContact N-O 2.86Å; E331-Y337 VanDerWaalsContact OE2-CD2 3.32Å; E331-Y337 WeakPolarHBondContact OE2-CD2 3.24Å; E331-R477 IonicContact OE1-CZ 3.11Å; E331-R477 IonicContact OE1-NH1 3.6Å; E331-R477 PolarHBondContact OE1-NH1 2.89Å; E331-R477 IonicContact OE1-NH2 3.19Å; E331-R477 PolarHBondContact OE1-NH2 2.91Å; E331-R477 IonicContact OE2-CZ 2.8Å; E331-R477 IonicContact OE2-NH1 3.23Å; E331-R477 IonicContact OE2-NH2 3.42Å; E331-R477 PolarHBondContact OE2-NH2 2.94Å
332N72.4Confident88.7Confident106 Ų10620.2 Ų20.257%0.56712%0.12SC*.THydrogen-bonded Turntrans-54.6-39.8-173.3-69.1-5000114.2F330 T334F330-N332 PolarHBondContact O-N 3.4Å; N332-T334 PolarHBondContact O-N 2.84Å
333A66.6Low89.2Confident73 Ų7319 Ų1960%0.60311%0.112SC*.THydrogen-bonded Turntrans-69.5-30.5-170.700000113.9E331E331-A333 VanDerWaalsContact C-N 3.3Å; E331-A333 PolarHBondContact O-N 3.03Å
334T71.9Confident89.3Confident57 Ų5723.3 Ų23.335%0.3513%0.128SC..THydrogen-bonded Turntrans-123-26.3-175.365.30000113.2E331 N332 N336E331-T334 PolarHBondContact O-N 2.81Å; N332-T334 PolarHBondContact O-N 2.84Å; T334-N336 PolarHBondContact O-N 2.94Å; T334-N336 PolarHBondContact O-OD1 2.77Å; T334-N336 PolarHBondContact OG1-N 3.5Å; T334-N336 VanDerWaalsContact OG1-N 3.17Å
335G77.1Confident89.2Confident1 Ų123.3 Ų23.31%0.0113%0.128CC..SBendtrans63.9-1.8-166.400000114.4Q264 E331 Y337Q264-G335 PolarHBondContact NE2-O 3.07Å; Q264-G335 PolarHBondContact OE1-O 3.17Å; E331-G335 WeakPolarHBondContact O-CA 3.38Å; E331-G335 PolarHBondContact O-N 2.88Å; G335-Y337 VanDerWaalsContact C-N 3.29Å; G335-Y337 PolarHBondContact O-N 3.4Å
336N88.1Confident89.1Confident65 Ų6523.9 Ų23.935%0.34813%0.131SC..  trans-83.1-8.5-170.9-66.9-22.9000113.2T334 L351 C352 P354T334-N336 PolarHBondContact O-N 2.94Å; T334-N336 PolarHBondContact O-OD1 2.77Å; T334-N336 PolarHBondContact OG1-N 3.5Å; T334-N336 VanDerWaalsContact OG1-N 3.17Å; N336-L351 CarbonylContact O-C 3.53Å; N336-L351 WeakPolarHBondContact O-CA 3.3Å; N336-C352 PolarHBondContact O-N 2.86Å; N336-P354 WeakPolarHBondContact OD1-CD 3.47Å; N336-P354 VanDerWaalsContact OD1-CG 3.23Å; N336-P354 WeakPolarHBondContact OD1-CG 3.43Å
337Y91.9Very high89.1Confident50 Ų5023.9 Ų23.920%0.19613%0.131CC..EExtended strand (participates in β ladder)trans-120.9127.8178.7-73.9-86.4000110.9F330 E331 G335 Y350 L351F330-Y337 WeakPolarHBondContact CA-O 3.38Å; E331-Y337 PolarHBondContact N-O 2.86Å; E331-Y337 VanDerWaalsContact OE2-CD2 3.32Å; E331-Y337 WeakPolarHBondContact OE2-CD2 3.24Å; G335-Y337 VanDerWaalsContact C-N 3.29Å; G335-Y337 PolarHBondContact O-N 3.4Å; Y337-Y350 VanDerWaalsContact CA-O 3.31Å; Y337-Y350 WeakPolarHBondContact CA-O 3.26Å; Y337-L351 HydrophobicContact CD1-CD1 4.26Å; Y337-L351 HydrophobicContact CE1-CD1 3.61Å; Y337-L351 HydrophobicContact CE2-CD1 3.98Å; Y337-L351 VanDerWaalsContact CZ-CD1 3.44Å
338L94.9Very high89Confident0 Ų024 Ų240%013%0.132CC..EExtended strand (participates in β ladder)trans-107.4126.8168.1173.659.5000108.9A272 V280 M282 L328 F330 V340 S349 Y350A272-L338 HydrophobicContact CB-CD2 4.03Å; V280-L338 HydrophobicContact CG2-CD2 4.04Å; M282-L338 HydrophobicContact SD-CD2 4.05Å; L328-L338 HydrophobicContact CB-CD1 4.3Å; L328-L338 HydrophobicContact CD2-CD1 4.24Å; F330-L338 HydrophobicContact CD1-CB 3.93Å; F330-L338 HydrophobicContact CD1-CD1 4.04Å; F330-L338 HydrophobicContact CD2-CD1 4.16Å; F330-L338 HydrophobicContact CE1-CB 3.6Å; F330-L338 HydrophobicContact CE1-CD1 3.78Å; F330-L338 HydrophobicContact CE1-CD2 4.24Å; F330-L338 HydrophobicContact CE1-CG 4.06Å; F330-L338 HydrophobicContact CE2-CD1 3.91Å; F330-L338 HydrophobicContact CG-CD1 4.23Å; F330-L338 HydrophobicContact CZ-CB 4.3Å; F330-L338 HydrophobicContact CZ-CD1 3.73Å; F330-L338 HydrophobicContact CZ-CD2 4.15Å; F330-L338 HydrophobicContact CZ-CG 4.27Å; L338-V340 HydrophobicContact CD2-CG2 4.31Å; L338-V340 HydrophobicContact CG-CG2 4Å; L338-S349 CarbonylContact O-C 3.58Å; L338-S349 VanDerWaalsContact O-CA 3.31Å; L338-S349 WeakPolarHBondContact O-CA 3.46Å; L338-Y350 PolarHBondContact N-O 2.84Å; L338-Y350 PolarHBondContact O-N 3.5Å
339W95.3Very high88.9Confident1 Ų123.5 Ų23.50%0.00413%0.129CC..EExtended strand (participates in β ladder)trans-108136.4174.7-63.877.9000110L328 A329 I347 L443 I445 L458 L472 V479L328-W339 WeakPolarHBondContact CA-O 3.34Å; A329-W339 PolarHBondContact N-O 3.23Å; A329-W339 PolarHBondContact O-N 3.31Å; W339-I347 HydrophobicContact CE3-CG2 3.67Å; W339-I347 HydrophobicContact CZ3-CG2 4.13Å; W339-L443 HydrophobicContact CB-CD1 3.99Å; W339-L443 HydrophobicContact CB-CD2 3.88Å; W339-I445 HydrophobicContact CB-CD1 3.92Å; W339-I445 HydrophobicContact CG-CD1 3.62Å; W339-L458 HydrophobicContact CD2-CD1 4.13Å; W339-L458 HydrophobicContact CD2-CD2 4.31Å; W339-L458 HydrophobicContact CE3-CD1 3.75Å; W339-L458 HydrophobicContact CG-CD2 4.4Å; W339-L458 HydrophobicContact CH2-CD1 4.33Å; W339-L458 HydrophobicContact CZ3-CD1 3.86Å; W339-L472 HydrophobicContact CH2-CD1 4.09Å; W339-L472 HydrophobicContact CH2-CD2 3.53Å; W339-L472 HydrophobicContact CH2-CG 4.48Å; W339-L472 HydrophobicContact CZ2-CD1 3.46Å; W339-L472 VanDerWaalsContact CZ2-CD1 3.46Å; W339-L472 HydrophobicContact CZ2-CD2 3.82Å; W339-L472 HydrophobicContact CZ2-CG 4.3Å; W339-L472 HydrophobicContact CZ3-CD2 4.25Å; W339-V479 HydrophobicContact CH2-CG2 4.03Å; W339-V479 HydrophobicContact CZ3-CG2 3.93Å
340V97.1Very high88.9Confident0 Ų022.9 Ų22.90%012%0.124CC..EExtended strand (participates in β ladder)trans-129.4122.4-172.4-174.70000109.1V280 I298 I325 L328 L338 I347 Q348 Y350V280-V340 HydrophobicContact CG2-CG2 4.43Å; I298-V340 HydrophobicContact CD1-CB 4.06Å; I298-V340 HydrophobicContact CD1-CG1 3.55Å; I325-V340 HydrophobicContact CB-CG1 4.34Å; I325-V340 HydrophobicContact CD1-CG1 3.93Å; I325-V340 HydrophobicContact CG1-CG1 4.1Å; I325-V340 HydrophobicContact CG2-CG1 3.45Å; I325-V340 VanDerWaalsContact CG2-CG1 3.45Å; L328-V340 HydrophobicContact CD2-CB 4.11Å; L328-V340 HydrophobicContact CD2-CG1 3.84Å; L328-V340 HydrophobicContact CD2-CG2 3.57Å; L338-V340 HydrophobicContact CD2-CG2 4.31Å; L338-V340 HydrophobicContact CG-CG2 4Å; V340-I347 CarbonylContact O-C 3.53Å; V340-I347 WeakPolarHBondContact O-CA 3.38Å; V340-Q348 WeakPolarHBondContact CB-O 3.43Å; V340-Q348 PolarHBondContact N-O 3.41Å; V340-Q348 PolarHBondContact O-N 3.47Å; V340-Y350 HydrophobicContact CB-CE2 4.22Å; V340-Y350 HydrophobicContact CG2-CD2 3.75Å; V340-Y350 HydrophobicContact CG2-CE2 3.53Å
341G95.7Very high88.9Confident0 Ų026.1 Ų26.10%014%0.141CC..EExtended strand (participates in β ladder)trans-99.8146.3173.700000111.6T326 T327T326-G341 PolarHBondContact N-O 3.17Å; T326-G341 VanDerWaalsContact N-O 3.1Å; T326-G341 PolarHBondContact OG1-O 2.87Å; T327-G341 PolarHBondContact O-N 2.6Å
342T94.1Very high89.2Confident0 Ų026.1 Ų26.10%014%0.141CC..EExtended strand (participates in β ladder)trans-125.4156.1178.665.60000112.6I298 H299 S324 I325 R344 G345 I346 I440I298-T342 HydrophobicContact CD1-CG2 4.19Å; I298-T342 HydrophobicContact CG2-CG2 4.25Å; H299-T342 PolarHBondContact NE2-OG1 3.16Å; S324-T342 WeakPolarHBondContact O-CA 3.23Å; S324-T342 VanDerWaalsContact O-CB 3.31Å; S324-T342 WeakPolarHBondContact O-CB 3.43Å; I325-T342 HydrophobicContact CG1-CG2 4.48Å; T342-R344 PolarHBondContact O-N 2.82Å; T342-G345 PolarHBondContact O-N 2.93Å; T342-G345 VanDerWaalsContact O-N 3.08Å; T342-I346 PolarHBondContact N-O 2.78Å; T342-I346 WeakPolarHBondContact OG1-CB 3.43Å; T342-I346 PolarHBondContact OG1-N 3.39Å; T342-I346 PolarHBondContact OG1-O 2.86Å; T342-I440 WeakPolarHBondContact O-CB 3.34Å; T342-I440 PolarHBondContact O-N 3.02Å
343D90.5Very high90.2Very high2 Ų223.7 Ų23.71%0.01113%0.128CC..THydrogen-bonded Turntrans-66.3-3.7176.364.57000114.7G321 T322 G323 S324 T326 S439 F492G321-D343 WeakPolarHBondContact CA-OD2 3.22Å; G321-D343 PolarHBondContact N-OD2 3.19Å; T322-D343 PolarHBondContact N-OD2 3.4Å; G323-D343 VanDerWaalsContact C-OD1 3.27Å; G323-D343 WeakPolarHBondContact CA-OD1 3.34Å; G323-D343 PolarHBondContact N-OD1 2.78Å; S324-D343 WeakPolarHBondContact CB-OD2 3.42Å; S324-D343 PolarHBondContact N-OD1 2.91Å; S324-D343 PolarHBondContact N-OD2 3.4Å; S324-D343 PolarHBondContact O-N 2.69Å; S324-D343 PolarHBondContact OG-OD2 2.87Å; T326-D343 HydrophobicContact CG2-CB 3.9Å; D343-S439 VanDerWaalsContact CA-OG 3.27Å; D343-S439 WeakPolarHBondContact CA-OG 3.46Å; D343-S439 WeakPolarHBondContact O-CA 3.37Å; D343-S439 WeakPolarHBondContact O-CB 3.5Å; D343-F492 HydrophobicContact CB-CE2 4.35Å
344R88.4Confident91.3Very high91 Ų9121.4 Ų21.434%0.34311%0.107SC..THydrogen-bonded Turntrans-103.815.2173.8-72.2-175.9171.6178.8-3.7113.6G321 T322 T342 I346 P438G321-R344 PolarHBondContact O-NE 2.67Å; G321-R344 VanDerWaalsContact O-NE 3.09Å; G321-R344 PolarHBondContact O-NH2 3.31Å; T322-R344 VanDerWaalsContact C-CZ 3.5Å; T322-R344 VanDerWaalsContact O-CZ 3.31Å; T322-R344 PolarHBondContact O-NH2 3.43Å; T342-R344 PolarHBondContact O-N 2.82Å; R344-I346 VanDerWaalsContact C-N 3.29Å; R344-I346 PolarHBondContact O-N 2.89Å; R344-P438 CarbonylContact C-O 3.56Å
345G89.5Confident92.1Very high0 Ų022.8 Ų22.80%012%0.119CC..SBendtrans77.714.2174.500000114.1T342 I367 P438T342-G345 PolarHBondContact O-N 2.93Å; T342-G345 VanDerWaalsContact O-N 3.08Å; G345-I367 WeakPolarHBondContact O-CG1 3.4Å; G345-I367 PolarHBondContact O-N 3.24Å; G345-P438 WeakPolarHBondContact CA-O 3.35Å; G345-P438 PolarHBondContact N-O 2.77Å
346I93Very high92.9Very high13 Ų1326.2 Ų26.27%0.06714%0.14CC..EExtended strand (participates in β ladder)trans-98.3130.1-179.9-51.3-169.6000110.1H299 T342 R344 R364 V365 I440H299-I346 VanDerWaalsContact CE1-CD1 3.43Å; H299-I346 WeakPolarHBondContact CE1-CD1 3.3Å; T342-I346 PolarHBondContact N-O 2.78Å; T342-I346 WeakPolarHBondContact OG1-CB 3.43Å; T342-I346 PolarHBondContact OG1-N 3.39Å; T342-I346 PolarHBondContact OG1-O 2.86Å; R344-I346 VanDerWaalsContact C-N 3.29Å; R344-I346 PolarHBondContact O-N 2.89Å; I346-R364 HydrophobicContact CG2-CG 3.64Å; I346-V365 WeakPolarHBondContact CA-O 3.25Å; I346-I440 WeakPolarHBondContact O-CD1 3.35Å
347I94.6Very high93Very high1 Ų123.1 Ų23.11%0.00512%0.123CC..EExtended strand (participates in β ladder)trans-103.5121.8168.4-53.8160.2000107.5W339 V340 R364 V365 I367 I440 L443 I460 L470W339-I347 HydrophobicContact CE3-CG2 3.67Å; W339-I347 HydrophobicContact CZ3-CG2 4.13Å; V340-I347 CarbonylContact O-C 3.53Å; V340-I347 WeakPolarHBondContact O-CA 3.38Å; I347-R364 CarbonylContact O-C 3.45Å; I347-R364 WeakPolarHBondContact O-CA 3.38Å; I347-V365 HydrophobicContact CB-CB 4.39Å; I347-V365 PolarHBondContact N-O 3.29Å; I347-V365 PolarHBondContact O-N 3.45Å; I347-I367 HydrophobicContact CD1-CD1 4.06Å; I347-I367 HydrophobicContact CD1-CG1 3.87Å; I347-I367 HydrophobicContact CG1-CD1 4.29Å; I347-I367 HydrophobicContact CG1-CG1 4.3Å; I347-I440 HydrophobicContact CG1-CD1 3.56Å; I347-L443 HydrophobicContact CG2-CD1 4.27Å; I347-I460 HydrophobicContact CD1-CD1 3.22Å; I347-I460 HydrophobicContact CG1-CD1 3.9Å; I347-L470 HydrophobicContact CD1-CD1 3.92Å
348Q94.9Very high93.2Very high6 Ų623.7 Ų23.73%0.02813%0.127CC..EExtended strand (participates in β ladder)trans-116.6128.4174.8179.666.957.700108.9I298 V340 Y350 Q363I298-Q348 HydrophobicContact CD1-CB 3.84Å; I298-Q348 HydrophobicContact CD1-CG 4.19Å; I298-Q348 HydrophobicContact CG1-CB 4.39Å; I298-Q348 HydrophobicContact CG1-CG 4.33Å; V340-Q348 WeakPolarHBondContact CB-O 3.43Å; V340-Q348 PolarHBondContact N-O 3.41Å; V340-Q348 PolarHBondContact O-N 3.47Å; Q348-Y350 HydrophobicContact CB-CE2 4.12Å; Q348-Y350 HydrophobicContact CG-CD2 4.18Å; Q348-Y350 HydrophobicContact CG-CE1 4.27Å; Q348-Y350 HydrophobicContact CG-CE2 3.4Å; Q348-Y350 VanDerWaalsContact CG-CE2 3.4Å; Q348-Y350 VanDerWaalsContact CG-CZ 3.46Å; Q348-Y350 WeakPolarHBondContact CG-OH 3.41Å; Q348-Q363 CarbonylContact C-O 3.51Å; Q348-Q363 WeakPolarHBondContact CA-O 3.49Å; Q348-Q363 PolarHBondContact NE2-O 2.93Å
349S94.2Very high93.2Very high0 Ų024.2 Ų24.20%013%0.13CC..EExtended strand (participates in β ladder)trans-101.3149.8170.171.90000111.2L338 S362 Q363L338-S349 CarbonylContact O-C 3.58Å; L338-S349 VanDerWaalsContact O-CA 3.31Å; L338-S349 WeakPolarHBondContact O-CA 3.46Å; S349-S362 PolarHBondContact O-N 3.1Å; S349-S362 WeakPolarHBondContact OG-CB 3.49Å; S349-Q363 PolarHBondContact N-O 3.11Å; S349-Q363 VanDerWaalsContact OG-CB 3.3Å; S349-Q363 WeakPolarHBondContact OG-CB 3.5Å; S349-Q363 PolarHBondContact OG-N 3.47Å; S349-Q363 PolarHBondContact OG-O 3.15Å
350Y95.3Very high93.3Very high1 Ų129.1 Ų29.10%0.00415%0.154CC..EExtended strand (participates in β ladder)trans-129138.9175.8-62.3-91.8000109.7V280 D296 I298 Y337 L338 V340 Q348 I359 M360 R361V280-Y350 HydrophobicContact CG1-CE2 4.06Å; D296-Y350 HydrophobicContact CB-CE1 3.66Å; D296-Y350 WeakPolarHBondContact OD2-CE1 3.36Å; D296-Y350 VanDerWaalsContact OD2-CZ 3.27Å; D296-Y350 PolarHBondContact OD2-OH 2.96Å; I298-Y350 HydrophobicContact CD1-CE2 4.39Å; I298-Y350 WeakPolarHBondContact CD1-OH 3.18Å; I298-Y350 WeakPolarHBondContact CG1-OH 3.29Å; Y337-Y350 VanDerWaalsContact CA-O 3.31Å; Y337-Y350 WeakPolarHBondContact CA-O 3.26Å; L338-Y350 PolarHBondContact N-O 2.84Å; L338-Y350 PolarHBondContact O-N 3.5Å; V340-Y350 HydrophobicContact CB-CE2 4.22Å; V340-Y350 HydrophobicContact CG2-CD2 3.75Å; V340-Y350 HydrophobicContact CG2-CE2 3.53Å; Q348-Y350 HydrophobicContact CB-CE2 4.12Å; Q348-Y350 HydrophobicContact CG-CD2 4.18Å; Q348-Y350 HydrophobicContact CG-CE1 4.27Å; Q348-Y350 HydrophobicContact CG-CE2 3.4Å; Q348-Y350 VanDerWaalsContact CG-CE2 3.4Å; Q348-Y350 VanDerWaalsContact CG-CZ 3.46Å; Q348-Y350 WeakPolarHBondContact CG-OH 3.41Å; Y350-I359 HydrophobicContact CD1-CB 4.14Å; Y350-I359 HydrophobicContact CD1-CD1 4.2Å; Y350-I359 HydrophobicContact CD1-CG1 4.35Å; Y350-I359 HydrophobicContact CE1-CD1 4.32Å; Y350-I359 HydrophobicContact CG-CB 4.4Å; Y350-M360 CarbonylContact C-O 3.53Å; Y350-M360 WeakPolarHBondContact CA-O 3.4Å; Y350-R361 HydrophobicContact CD1-CG 4.11Å; Y350-R361 HydrophobicContact CE1-CB 4.48Å; Y350-R361 HydrophobicContact CE1-CG 3.59Å
351L94.3Very high93.2Very high78 Ų7835.2 Ų35.241%0.40818%0.177SC..EExtended strand (participates in β ladder)trans-75.5119158.7-15382.1000107.2N336 Y337 I359 M360N336-L351 CarbonylContact O-C 3.53Å; N336-L351 WeakPolarHBondContact O-CA 3.3Å; Y337-L351 HydrophobicContact CD1-CD1 4.26Å; Y337-L351 HydrophobicContact CE1-CD1 3.61Å; Y337-L351 HydrophobicContact CE2-CD1 3.98Å; Y337-L351 VanDerWaalsContact CZ-CD1 3.44Å; L351-I359 CarbonylContact O-C 3.51Å; L351-I359 WeakPolarHBondContact O-CA 3.26Å; L351-M360 HydrophobicContact CB-CB 4.43Å; L351-M360 PolarHBondContact N-O 3.34Å; L351-M360 PolarHBondContact O-N 3.2Å
352C93.7Very high93Very high3 Ų338.5 Ų38.52%0.0220%0.2CC..EExtended strand (participates in β ladder)trans-108.9126.2178.9-174.10000109F330 N336 P354 F358 I359F330-C352 HydrophobicContact CE1-CB 4.39Å; N336-C352 PolarHBondContact O-N 2.86Å; C352-P354 VanDerWaalsContact O-CD 3.28Å; C352-P354 WeakPolarHBondContact O-CD 3.49Å; C352-F358 CarbonylContact C-O 3.55Å; C352-F358 WeakPolarHBondContact CA-O 3.34Å; C352-I359 HydrophobicContact CB-CG2 4.2Å
353D93.5Very high92.8Very high55 Ų5540.7 Ų40.729%0.29421%0.21SC..  trans-78.8113.5166.7173.14.7000108.8S355 T356 G357 F358D353-S355 VanDerWaalsContact CG-OG 3.31Å; D353-S355 PolarHBondContact O-N 3.2Å; D353-S355 WeakPolarHBondContact OD1-CB 3.41Å; D353-S355 PolarHBondContact OD1-N 2.98Å; D353-S355 PolarHBondContact OD1-OG 2.86Å; D353-S355 PolarHBondContact OD2-OG 2.84Å; D353-T356 WeakPolarHBondContact CB-OG1 3.44Å; D353-T356 VanDerWaalsContact CG-OG1 3.23Å; D353-T356 WeakPolarHBondContact OD2-CB 3.27Å; D353-T356 WeakPolarHBondContact OD2-CG2 3.09Å; D353-T356 PolarHBondContact OD2-OG1 3.04Å; D353-G357 WeakPolarHBondContact O-CA 3.43Å; D353-G357 PolarHBondContact O-N 2.91Å; D353-F358 HydrophobicContact CB-CB 4.2Å; D353-F358 PolarHBondContact N-O 3.45Å
354P89.4Confident92.9Very high26 Ų2645.4 Ų45.417%0.16923%0.228CC..THydrogen-bonded Turntrans-62.2-24.9-177.4-22.934.6000114.1Q264 A266 N267 I270 N336 C352Q264-P354 HydrophobicContact CG-CB 4.31Å; A266-P354 HydrophobicContact CB-CB 3.9Å; A266-P354 HydrophobicContact CB-CG 4.25Å; N267-P354 WeakPolarHBondContact CB-O 3.28Å; N267-P354 PolarHBondContact ND2-O 3.18Å; I270-P354 WeakPolarHBondContact CD1-O 3.5Å; N336-P354 WeakPolarHBondContact OD1-CD 3.47Å; N336-P354 VanDerWaalsContact OD1-CG 3.23Å; N336-P354 WeakPolarHBondContact OD1-CG 3.43Å; C352-P354 VanDerWaalsContact O-CD 3.28Å; C352-P354 WeakPolarHBondContact O-CD 3.49Å
355S89.2Confident93Very high86 Ų8641.8 Ų41.860%0.60122%0.216SC*.THydrogen-bonded Turntrans-81.6-40.5-174.4680000112.3D353D353-S355 VanDerWaalsContact CG-OG 3.31Å; D353-S355 PolarHBondContact O-N 3.2Å; D353-S355 WeakPolarHBondContact OD1-CB 3.41Å; D353-S355 PolarHBondContact OD1-N 2.98Å; D353-S355 PolarHBondContact OD1-OG 2.86Å; D353-S355 PolarHBondContact OD2-OG 2.84Å
356T92.2Very high93.1Very high72 Ų7244.8 Ų44.844%0.44223%0.232SC..THydrogen-bonded Turntrans-103.3-22.2-175.462.40000113.4C291 D353 F358C291-T356 VanDerWaalsContact CB-O 3.31Å; C291-T356 WeakPolarHBondContact CB-O 3.44Å; C291-T356 PolarHBondContact SG-O 2.7Å; D353-T356 WeakPolarHBondContact CB-OG1 3.44Å; D353-T356 VanDerWaalsContact CG-OG1 3.23Å; D353-T356 WeakPolarHBondContact OD2-CB 3.27Å; D353-T356 WeakPolarHBondContact OD2-CG2 3.09Å; D353-T356 PolarHBondContact OD2-OG1 3.04Å; T356-F358 VanDerWaalsContact OG1-CB 3.3Å; T356-F358 WeakPolarHBondContact OG1-CB 3.08Å; T356-F358 PolarHBondContact OG1-N 3.37Å
357G91.2Very high92.9Very high0 Ų044.1 Ų44.10%023%0.229CC..  trans71.819.2-168.200000112.9M282 G294 D353M282-G357 WeakPolarHBondContact CB-O 3.28Å; M282-G357 VanDerWaalsContact CG-O 3.25Å; M282-G357 WeakPolarHBondContact CG-O 3.23Å; G294-G357 WeakPolarHBondContact CA-O 3.29Å; D353-G357 WeakPolarHBondContact O-CA 3.43Å; D353-G357 PolarHBondContact O-N 2.91Å
358F95.3Very high92.3Very high62 Ų6247.8 Ų47.827%0.27225%0.254SS..  trans-67.4133.7170.5170-119000110.2K293 C352 D353 T356 M360K293-F358 HydrophobicContact CB-CD2 3.3Å; K293-F358 HydrophobicContact CB-CE2 3.57Å; K293-F358 HydrophobicContact CD-CD2 4.01Å; K293-F358 HydrophobicContact CD-CE2 3.71Å; K293-F358 HydrophobicContact CG-CD2 4.33Å; K293-F358 HydrophobicContact CG-CE2 4.3Å; K293-F358 WeakPolarHBondContact O-CD2 3.25Å; C352-F358 CarbonylContact C-O 3.55Å; C352-F358 WeakPolarHBondContact CA-O 3.34Å; D353-F358 HydrophobicContact CB-CB 4.2Å; D353-F358 PolarHBondContact N-O 3.45Å; T356-F358 VanDerWaalsContact OG1-CB 3.3Å; T356-F358 WeakPolarHBondContact OG1-CB 3.08Å; T356-F358 PolarHBondContact OG1-N 3.37Å; F358-M360 HydrophobicContact CE1-CB 4.2Å; F358-M360 HydrophobicContact CE1-CE 3.76Å; F358-M360 HydrophobicContact CZ-CB 4.19Å; F358-M360 HydrophobicContact CZ-CE 3.95Å
359I96.4Very high91.7Very high12 Ų1251.8 Ų51.86%0.06228%0.283CS..EExtended strand (participates in β ladder)trans-119.6138.6177.162176.5000111.6V280 M282 K293 D296 Y350 L351 C352V280-I359 HydrophobicContact CG1-CD1 3.9Å; M282-I359 HydrophobicContact CG-CG2 3.63Å; M282-I359 HydrophobicContact SD-CG2 4.03Å; K293-I359 PolarHBondContact O-N 3.41Å; D296-I359 HydrophobicContact CB-CD1 4.06Å; Y350-I359 HydrophobicContact CD1-CB 4.14Å; Y350-I359 HydrophobicContact CD1-CD1 4.2Å; Y350-I359 HydrophobicContact CD1-CG1 4.35Å; Y350-I359 HydrophobicContact CE1-CD1 4.32Å; Y350-I359 HydrophobicContact CG-CB 4.4Å; L351-I359 CarbonylContact O-C 3.51Å; L351-I359 WeakPolarHBondContact O-CA 3.26Å; C352-I359 HydrophobicContact CB-CG2 4.2Å
360M95.8Very high91Very high103 Ų10352.9 Ų52.951%0.50729%0.289SS..EExtended strand (participates in β ladder)trans-128.6128.8176.1-173.7-174.3-5700109.6Y350 L351 F358 S362Y350-M360 CarbonylContact C-O 3.53Å; Y350-M360 WeakPolarHBondContact CA-O 3.4Å; L351-M360 HydrophobicContact CB-CB 4.43Å; L351-M360 PolarHBondContact N-O 3.34Å; L351-M360 PolarHBondContact O-N 3.2Å; F358-M360 HydrophobicContact CE1-CB 4.2Å; F358-M360 HydrophobicContact CE1-CE 3.76Å; F358-M360 HydrophobicContact CZ-CB 4.19Å; F358-M360 HydrophobicContact CZ-CE 3.95Å; M360-S362 PolarHBondContact O-N 2.97Å
361R94.9Very high89.7Confident128 Ų12857.5 Ų57.548%0.48331%0.313SS..EExtended strand (participates in β ladder)trans-57.1133176.4-69.5179.3-179.2177-1.4110.3D296 R297 Y350D296-R361 VanDerWaalsContact CG-NE 3.33Å; D296-R361 VanDerWaalsContact CG-NH2 3.26Å; D296-R361 IonicContact OD1-CZ 3.66Å; D296-R361 IonicContact OD1-NE 2.93Å; D296-R361 PolarHBondContact OD1-NE 2.8Å; D296-R361 IonicContact OD1-NH2 2.95Å; D296-R361 PolarHBondContact OD1-NH2 3.19Å; D296-R361 IonicContact OD2-CZ 3.33Å; D296-R361 VanDerWaalsContact OD2-CZ 3.28Å; D296-R361 IonicContact OD2-NE 3.29Å; D296-R361 PolarHBondContact OD2-NE 3.35Å; D296-R361 IonicContact OD2-NH2 2.7Å; D296-R361 PolarHBondContact OD2-NH2 2.79Å; R297-R361 PolarHBondContact O-NH2 3.11Å; Y350-R361 HydrophobicContact CD1-CG 4.11Å; Y350-R361 HydrophobicContact CE1-CB 4.48Å; Y350-R361 HydrophobicContact CE1-CG 3.59Å
362S91.9Very high88.5Confident69 Ų6955.8 Ų55.848%0.48330%0.304SS..EExtended strand (participates in β ladder)trans-112.1-72.8175.5174.60000110.6S349 M360S349-S362 PolarHBondContact O-N 3.1Å; S349-S362 WeakPolarHBondContact OG-CB 3.49Å; M360-S362 PolarHBondContact O-N 2.97Å
363Q90.4Very high86.6Confident47 Ų4760.6 Ų60.622%0.2234%0.338CS..EExtended strand (participates in β ladder)trans-124.9146.4-175.5-167.3-176.1200111.7Q348 S349 V365 R477Q348-Q363 CarbonylContact C-O 3.51Å; Q348-Q363 WeakPolarHBondContact CA-O 3.49Å; Q348-Q363 PolarHBondContact NE2-O 2.93Å; S349-Q363 PolarHBondContact N-O 3.11Å; S349-Q363 VanDerWaalsContact OG-CB 3.3Å; S349-Q363 WeakPolarHBondContact OG-CB 3.5Å; S349-Q363 PolarHBondContact OG-N 3.47Å; S349-Q363 PolarHBondContact OG-O 3.15Å; Q363-V365 HydrophobicContact CG-CG2 4.03Å; Q363-R477 PolarHBondContact OE1-O 3.25Å
364R92.7Very high84.4Confident101 Ų10163.1 Ų63.138%0.38136%0.355SS..EExtended strand (participates in β ladder)trans-123.3128.3170-170.9174.3175.4136.7-7.5109.4I346 I347I346-R364 HydrophobicContact CG2-CG 3.64Å; I347-R364 CarbonylContact O-C 3.45Å; I347-R364 WeakPolarHBondContact O-CA 3.38Å
365V91.3Very high82.2Confident15 Ų1563 Ų639%0.09135%0.354CS..EExtended strand (participates in β ladder)trans-127130.9178.2-178.10000108.8I346 I347 Q363 L370 V479I346-V365 WeakPolarHBondContact CA-O 3.25Å; I347-V365 HydrophobicContact CB-CB 4.39Å; I347-V365 PolarHBondContact N-O 3.29Å; I347-V365 PolarHBondContact O-N 3.45Å; Q363-V365 HydrophobicContact CG-CG2 4.03Å; V365-L370 HydrophobicContact CG1-CD2 4.31Å; V365-V479 HydrophobicContact CG2-CB 4.14Å; V365-V479 HydrophobicContact CG2-CG2 3.83Å
366D90.9Very high79.6Confident62 Ų6264.3 Ų64.333%0.33236%0.361SS..EExtended strand (participates in β ladder)trans-100.1120.8171.5-170.6-33.4000108.5S368 S369D366-S368 PolarHBondContact O-N 2.96Å; D366-S368 VanDerWaalsContact OD1-CB 3.31Å; D366-S368 WeakPolarHBondContact OD1-CB 3.44Å; D366-S368 PolarHBondContact OD1-N 2.77Å; D366-S368 PolarHBondContact OD1-OG 2.87Å; D366-S368 PolarHBondContact OD2-OG 2.94Å; D366-S369 WeakPolarHBondContact O-CB 3.34Å; D366-S369 PolarHBondContact O-N 2.95Å; D366-S369 PolarHBondContact O-OG 3.47Å
367I88.5Confident76.9Confident0 Ų065.7 Ų65.70%037%0.369CS..G310 helixtrans-61.8-28.8-178.1-67.6175.7000111.4G345 I347 S369 L370 I440 I460 A462 I465 L468G345-I367 WeakPolarHBondContact O-CG1 3.4Å; G345-I367 PolarHBondContact O-N 3.24Å; I347-I367 HydrophobicContact CD1-CD1 4.06Å; I347-I367 HydrophobicContact CD1-CG1 3.87Å; I347-I367 HydrophobicContact CG1-CD1 4.29Å; I347-I367 HydrophobicContact CG1-CG1 4.3Å; I367-S369 PolarHBondContact O-N 3.45Å; I367-L370 HydrophobicContact CB-CD1 4.42Å; I367-L370 HydrophobicContact CG1-CD1 4.33Å; I367-L370 HydrophobicContact CG2-CD1 4.29Å; I367-L370 WeakPolarHBondContact O-CB 3.24Å; I367-L370 PolarHBondContact O-N 2.95Å; I367-L370 VanDerWaalsContact O-N 3.08Å; I367-I440 HydrophobicContact CD1-CD1 3.53Å; I367-I440 HydrophobicContact CD1-CG1 3.35Å; I367-I440 HydrophobicContact CG1-CD1 4.38Å; I367-I460 HydrophobicContact CD1-CG2 4.14Å; I367-A462 HydrophobicContact CD1-CB 4.4Å; I367-I465 HydrophobicContact CG2-CD1 3.63Å; I367-L468 HydrophobicContact CD1-CD1 4.44Å; I367-L468 HydrophobicContact CG2-CD1 3.79Å
368S82.7Confident73.9Confident77 Ų7769.6 Ų69.654%0.53840%0.395SS..G310 helixtrans-65.1-21176.269.20000113.3D366D366-S368 PolarHBondContact O-N 2.96Å; D366-S368 VanDerWaalsContact OD1-CB 3.31Å; D366-S368 WeakPolarHBondContact OD1-CB 3.44Å; D366-S368 PolarHBondContact OD1-N 2.77Å; D366-S368 PolarHBondContact OD1-OG 2.87Å; D366-S368 PolarHBondContact OD2-OG 2.94Å
369S81.3Confident70.9Confident90 Ų9072 Ų7263%0.62941%0.41SS*.G310 helixtrans-84.5-13.1175.374.60000113.7D366 I367D366-S369 WeakPolarHBondContact O-CB 3.34Å; D366-S369 PolarHBondContact O-N 2.95Å; D366-S369 PolarHBondContact O-OG 3.47Å; I367-S369 PolarHBondContact O-N 3.45Å
370L79.8Confident67.5Low24 Ų2480.3 Ų80.313%0.12645%0.449CS..SBendtrans-69.6138.6175.8-62.2175.2000108.8V365 I367 L372 L470 L481V365-L370 HydrophobicContact CG1-CD2 4.31Å; I367-L370 HydrophobicContact CB-CD1 4.42Å; I367-L370 HydrophobicContact CG1-CD1 4.33Å; I367-L370 HydrophobicContact CG2-CD1 4.29Å; I367-L370 WeakPolarHBondContact O-CB 3.24Å; I367-L370 PolarHBondContact O-N 2.95Å; I367-L370 VanDerWaalsContact O-N 3.08Å; L370-L372 PolarHBondContact O-N 2.84Å; L370-L470 HydrophobicContact CD1-CD2 4Å; L370-L481 HydrophobicContact CB-CD2 4.49Å
371N67.2Low64.2Low97 Ų9782.8 Ų82.852%0.51946%0.464SS..  trans-74.178.9178.8-169.3-3.5000110.9S373 V374N371-S373 PolarHBondContact O-N 3.47Å; N371-S373 PolarHBondContact OD1-N 3.22Å; N371-S373 PolarHBondContact OD1-OG 2.91Å; N371-V374 HydrophobicContact CB-CG2 4.38Å; N371-V374 VanDerWaalsContact ND2-CG2 3.32Å; N371-V374 WeakPolarHBondContact ND2-CG2 3.31Å; N371-V374 PolarHBondContact O-N 3.31Å
372L69.5Low60.9Low42 Ų4285.5 Ų85.522%0.2248%0.483CS..G310 helixtrans-66.7-12.9-179.9-65168.7000113.1L370 V374 I465 L468 L481L370-L372 PolarHBondContact O-N 2.84Å; L372-V374 VanDerWaalsContact C-N 3.3Å; L372-V374 PolarHBondContact O-N 3.39Å; L372-I465 HydrophobicContact CD1-CD1 3.85Å; L372-I465 HydrophobicContact CD1-CG1 4.42Å; L372-I465 HydrophobicContact CD1-CG2 4.37Å; L372-I465 HydrophobicContact CD2-CG2 3.99Å; L372-L468 HydrophobicContact CD2-CD2 4.17Å; L372-L481 HydrophobicContact CD2-CD2 4.03Å
373S55.1Low57.8Low104 Ų10489.9 Ų89.973%0.72750%0.499SS*.G310 helixtrans-77.8-13.1-177.376.80000113.9N371 V375N371-S373 PolarHBondContact O-N 3.47Å; N371-S373 PolarHBondContact OD1-N 3.22Å; N371-S373 PolarHBondContact OD1-OG 2.91Å; S373-V375 VanDerWaalsContact C-N 3.29Å
374V46.5Very low54.6Low108 Ų10896.5 Ų96.566%0.65553%0.527SS*.G310 helixtrans-82.5-7.6-179.3178.60000112.2N371 L372N371-V374 HydrophobicContact CB-CG2 4.38Å; N371-V374 VanDerWaalsContact ND2-CG2 3.32Å; N371-V374 WeakPolarHBondContact ND2-CG2 3.31Å; N371-V374 PolarHBondContact O-N 3.31Å; L372-V374 VanDerWaalsContact C-N 3.3Å; L372-V374 PolarHBondContact O-N 3.39Å
375V43.6Very low51.5Low24 Ų2499.4 Ų99.415%0.14555%0.549CS..SBendtrans-112.6124.5-177.2-166.10000110.7S373 T377 L481 R484S373-V375 VanDerWaalsContact C-N 3.29Å; V375-T377 PolarHBondContact O-N 3.17Å; V375-L481 HydrophobicContact CG2-CD2 4.35Å; V375-R484 HydrophobicContact CB-CB 4.1Å; V375-R484 HydrophobicContact CG1-CB 3.79Å; V375-R484 HydrophobicContact CG2-CB 4.36Å
376P34.4Very low48.4Very low114 Ų114104.5 Ų104.574%0.7458%0.576SS**  trans-56.2126.6-178.2-21.530.4000111.7
377T35Very low45.3Very low100 Ų100108.8 Ų108.861%0.61360%0.599SS**  trans-90.7122.2168.340.30000107.9V375V375-T377 PolarHBondContact O-N 3.17Å
378C29.7Very low42.6Very low83 Ų83116.6 Ų116.656%0.56164%0.639SS**  trans-123.985.5171.3-105.40000108.2
379L30.3Very low40.1Very low112 Ų112120.6 Ų120.659%0.58665%0.654SS**  trans-156.153.2161.9-106.8144000107.4P486L379-P486 HydrophobicContact CD1-CB 3.82Å
380E25Very low37.6Very low186 Ų186125.6 Ų125.687%0.86967%0.667SS**  trans-116.387.9160.7-76.5-173170.100106
381N26.9Very low35.3Very low155 Ų155133.8 Ų133.883%0.82971%0.705SS**SBendtrans-165.2106152.4-88.5-21.5000108
382E26.1Very low33.4Very low186 Ų186141 Ų14187%0.86972%0.724SS**  trans6686.5152.1-56.3-167.9149.400120
383I27.2Very low31.7Very low160 Ų160144.1 Ų144.182%0.82175%0.748SS**  -135.1109.4125.4-56.1-179.8000106.8L385I383-L385 PolarHBondContact O-N 3.03Å
384K23Very low30.5Very low186 Ų186147.5 Ų147.581%0.80976%0.756SS**  trans-59.6106.8166.5-81-179.6174.4-178.60108.2D386K384-D386 VanDerWaalsContact C-N 3.28Å; K384-D386 PolarHBondContact O-N 3.1Å
385L27.2Very low29.7Very low163 Ų163147 Ų14785%0.85376%0.758SS**  trans-94.769.6160.8-151.781.5000107I383I383-L385 PolarHBondContact O-N 3.03Å
386D26.5Very low29.1Very low122 Ų122152.2 Ų152.265%0.65279%0.79SS**  trans-74.2145.7160.4-76.7-38.9000107.6K384K384-D386 VanDerWaalsContact C-N 3.28Å; K384-D386 PolarHBondContact O-N 3.1Å
387D26.4Very low28.6Very low151 Ų151158.9 Ų158.981%0.80780%0.801SS**SBendtrans76.175.8-179.1-60.4-22.3000116.9
388L31.1Very low28.3Very low164 Ų164162 Ų16286%0.85981%0.806SS**SBend-174.3114.1124-93.6155.1000110.2
389L31Very low28Very low161 Ų161164.5 Ų164.584%0.84382%0.818SS**  trans88.988.1165.7-51.6174.8000117.4E391L389-E391 PolarHBondContact O-N 2.92Å
390H28.3Very low27.9Very low195 Ų195167.9 Ų167.990%0.90382%0.824SS**  trans-47.1122.4147.3-81-50.7000111.7
391E31.6Very low27.7Very low196 Ų196166.8 Ų166.892%0.91682%0.824SS**  -166.1141.7118-102.7-170.2-175.600110.7L389L389-E391 PolarHBondContact O-N 2.92Å
392R27.3Very low27.7Very low248 Ų248166.9 Ų166.994%0.93682%0.824SS**  trans-83164.4-166.8-94.4-176.9-179.2169.20.4113.7
393P32.8Very low27.7Very low109 Ų109162.7 Ų162.771%0.70882%0.815SS**  trans-101.8166.6-154.339.7-34.3000114.4
394L29.9Very low27.7Very low174 Ų174164.7 Ų164.791%0.91182%0.817SS**  trans-151.2111.8155-92.1122.6000112.7
395S29.7Very low27.9Very low99 Ų99160.9 Ų160.969%0.69282%0.821SS**  trans23.9115.5130.1179.30000118.8
396T31.5Very low27.9Very low133 Ų133160.1 Ų160.182%0.81682%0.817SS**  -179115113.727.80000110.9
397R25Very low27.9Very low254 Ų254162.8 Ų162.896%0.95883%0.826SS**  trans-62.7127.5166.8-89.9178.9169.7-179.4-2.6109.8
398K27.2Very low27.9Very low166 Ų166160.8 Ų160.872%0.72282%0.823SS**  trans-140.7111.6150.5-88.2-173.4173.2-177.70110.6Y400K398-Y400 HydrophobicContact CB-CD2 4.42Å; K398-Y400 HydrophobicContact CB-CE2 3.88Å; K398-Y400 HydrophobicContact CD-CE2 3.98Å; K398-Y400 HydrophobicContact CG-CE2 4.4Å
399T23.5Very low27.9Very low134 Ų134160.8 Ų160.882%0.82282%0.817SS**  trans-64.8136.1161.640.80000110.7
400Y28Very low27.8Very low183 Ų183162.9 Ų162.972%0.71882%0.819SS**  trans-138.3116.2158.1-72.6-73.2000111.2K398K398-Y400 HydrophobicContact CB-CD2 4.42Å; K398-Y400 HydrophobicContact CB-CE2 3.88Å; K398-Y400 HydrophobicContact CD-CE2 3.98Å; K398-Y400 HydrophobicContact CG-CE2 4.4Å
401L21.9Very low27.7Very low164 Ų164163.1 Ų163.186%0.85981%0.812SS**  trans-63.6143.2155.3-94.8120.5000110
402L26.1Very low27.4Very low157 Ų157166.3 Ų166.382%0.82282%0.816SS**  trans174.1107.4150.2-93.6140.6000106.2
403S25.6Very low27.4Very low97 Ų97159.3 Ų159.368%0.67881%0.805SS**  54.8121.967.7102.90000114.4
404K28Very low27Very low203 Ų203159.5 Ų159.588%0.88381%0.809SS**  trans76.791.9174-64.4-175.9175.5-179.40117.7D406K404-D406 PolarHBondContact O-N 2.94Å
405A27Very low26.9Very low106 Ų106158 Ų15888%0.87680%0.801SS**  trans-78.4102.7153.700000108.9
406D27.7Very low26.8Very low146 Ų146163 Ų16378%0.78181%0.811SS**  trans-158.9134.7153.6-117.3-22000109.7K404K404-D406 PolarHBondContact O-N 2.94Å
407Q25.8Very low26.7Very low179 Ų179161.7 Ų161.784%0.83681%0.807SS**  trans63.392.6168.9-52.3-179.512.500118.2
408S28Very low26.8Very low108 Ų108159.9 Ų159.976%0.75580%0.8SS**  trans-174.749.7146.446.80000115.7K410S408-K410 PolarHBondContact O-N 3.17Å
409F30Very low26.9Very low164 Ų164158.3 Ų158.372%0.71980%0.804SS**THydrogen-bonded Turntrans-82.754.3161.4-117-87.9000111.2I300I300-F409 HydrophobicContact CD1-CE1 4.29Å
410K28.9Very low27.1Very low206 Ų206163.6 Ų163.690%0.89681%0.809SS**THydrogen-bonded Turntrans-147.510.1171.4-97.9-165.1-177.5-179.40115.5S408S408-K410 PolarHBondContact O-N 3.17Å
411R25.5Very low27.5Very low199 Ų199159.8 Ų159.875%0.75181%0.805SS**  trans-138.146-177.3-137.5179.7-167.4177.63.9114.1
412W27.2Very low28.1Very low264 Ų264160.4 Ų160.4100%181%0.809SS**  trans-128.258.3165.7-105.816.8000110.5
413S25.8Very low28.7Very low100 Ų100157.7 Ų157.770%0.69980%0.803SS**SBendtrans-151.1127.7149.755.20000105.2
414S25.6Very low29.1Very low113 Ų113155.8 Ų155.879%0.7980%0.799SS**  trans78.570.3-173.983.50000117.8
415L27.3Very low29.4Very low144 Ų144153 Ų15375%0.75479%0.793SS**  trans-121.581.4142.5-101.196.3000109.1S417L415-S417 PolarHBondContact O-N 2.9Å
416K27Very low29.5Very low204 Ų204154 Ų15489%0.88779%0.787SS**  trans-82.693.2152.3-72.4177.6178.7172.40105.6R418K416-R418 PolarHBondContact O-N 3.33Å; K416-R418 VanDerWaalsContact O-N 3.17Å
417S30.7Very low29.4Very low105 Ų105156 Ų15673%0.73479%0.789SS**  trans-72.7109.1171.461.30000108.6L415L415-S417 PolarHBondContact O-N 2.9Å
418R26.2Very low29.4Very low216 Ų216155.2 Ų155.282%0.81579%0.79SS**  trans-87.9108.4164.6-91.9173.3146.6169.8-7.3106.8K416K416-R418 PolarHBondContact O-N 3.33Å; K416-R418 VanDerWaalsContact O-N 3.17Å
419T29.1Very low29.3Very low132 Ų132161.4 Ų161.481%0.8180%0.797SS**  trans-90.5131.1161.539.10000108.8
420R27Very low29.1Very low246 Ų246159 Ų15993%0.92880%0.8SS**  trans-103.2108.7-175.1-152.6179.9-178.8-178.4-1.4106.8
421T36.5Very low29Very low102 Ų102154.6 Ų154.663%0.62680%0.795SS**  trans-104.5150.5165.252.30000108.5S423T421-S423 PolarHBondContact O-N 3.36Å
422N34.7Very low28.9Very low177 Ų177154.4 Ų154.495%0.94780%0.803SS**SBendtrans-70.424.5-170.5-92.2-8.2000115.5
423S39.5Very low28.8Very low100 Ų100145.2 Ų145.270%0.69979%0.79SS**SBendtrans-156.293.6174.847.90000110.8T421T421-S423 PolarHBondContact O-N 3.36Å
424G34.7Very low29.1Very low58 Ų58145.9 Ų145.960%0.59879%0.79SS**  trans75.2127.5164.900000117.1V426G424-V426 PolarHBondContact O-N 2.81Å; G424-V426 VanDerWaalsContact O-N 3.11Å
425I32.4Very low29.9Very low145 Ų145145.6 Ų145.674%0.74479%0.788SS**  trans-73.899.8172.3-62.9170.9000108.7
426V29.3Very low31.4Very low125 Ų125142.7 Ų142.776%0.75877%0.773SS**  trans-92115.7165.8-179.40000108.9G424 L428G424-V426 PolarHBondContact O-N 2.81Å; G424-V426 VanDerWaalsContact O-N 3.11Å; V426-L428 PolarHBondContact O-N 2.86Å
427K26.8Very low33.3Very low189 Ų189136.3 Ų136.382%0.82275%0.751SS**  trans-79.892.6178.3-163.2-179.9-173.1-178.50108.4R429K427-R429 PolarHBondContact O-N 2.83Å; K427-R429 VanDerWaalsContact O-N 3.11Å
428L25.4Very low35.7Very low163 Ų163132.3 Ų132.385%0.85372%0.723SS**  trans-62.6111.6171.5-76.6162.6000109V426V426-L428 PolarHBondContact O-N 2.86Å
429R25.3Very low38.6Very low238 Ų238122.1 Ų122.190%0.89868%0.684SS**  trans-71.1122.9165-70.9-179.2177.2179.7-1106.7K427 S431K427-R429 PolarHBondContact O-N 2.83Å; K427-R429 VanDerWaalsContact O-N 3.11Å; R429-S431 PolarHBondContact O-N 2.96Å; R429-S431 VanDerWaalsContact O-N 3.13Å
430S27.1Very low41.7Very low114 Ų114115.8 Ų115.880%0.79765%0.646SS**  trans-58.1113.7169.150.20000108.7
431S25.3Very low45Very low113 Ų113104.1 Ų104.179%0.7960%0.601SS**  trans-61.4132163.752.40000108.7R429 G433R429-S431 PolarHBondContact O-N 2.96Å; R429-S431 VanDerWaalsContact O-N 3.13Å; S431-G433 VanDerWaalsContact C-N 3.32Å; S431-G433 PolarHBondContact O-N 3.43Å
432E24.9Very low47.8Very low194 Ų19499.3 Ų99.391%0.90757%0.572SS**  trans-62.283.6178.5-67.5172.1153.100111.1
433G24.9Very low50.6Low71 Ų7191.4 Ų91.473%0.73253%0.53SS*.  trans-8894.6161.100000108.5S431 S435S431-G433 VanDerWaalsContact C-N 3.32Å; S431-G433 PolarHBondContact O-N 3.43Å; G433-S435 VanDerWaalsContact C-N 3.31Å; G433-S435 PolarHBondContact O-N 2.86Å
434T31.8Very low53.2Low115 Ų11587.7 Ų87.771%0.70650%0.504SS*.  trans-67.591.3173.2490000109.1L436T434-L436 PolarHBondContact O-N 2.93Å
435S41.2Very low55.8Low106 Ų10685.5 Ų85.574%0.74148%0.478SS*.  trans-5896.5164.51630000108.5G433 T437G433-S435 VanDerWaalsContact C-N 3.31Å; G433-S435 PolarHBondContact O-N 2.86Å; S435-T437 PolarHBondContact O-N 3.46Å
436L58.5Low58.3Low83 Ų8380.9 Ų80.944%0.43545%0.452SS..  trans-71.8100.4-178.4-68.5172000109.4T434 P491 N493T434-L436 PolarHBondContact O-N 2.93Å; L436-P491 HydrophobicContact CB-CB 4.49Å; L436-N493 VanDerWaalsContact CD1-ND2 3.32Å; L436-N493 WeakPolarHBondContact CD1-ND2 3.38Å; L436-N493 WeakPolarHBondContact CD1-OD1 3.38Å; L436-N493 WeakPolarHBondContact CD2-OD1 3.45Å
437T68.3Low60.6Low70 Ų7075.9 Ų75.943%0.42942%0.423SS..  trans-69.9133.4171.852.40000109S435 S439S435-T437 PolarHBondContact O-N 3.46Å; T437-S439 PolarHBondContact O-N 2.79Å
438P80Confident62.6Low22 Ų2269 Ų6914%0.14339%0.392CS..  trans-61140.1175.128.2-35.5000110R344 G345 I465R344-P438 CarbonylContact C-O 3.56Å; G345-P438 WeakPolarHBondContact CA-O 3.35Å; G345-P438 PolarHBondContact N-O 2.77Å; P438-I465 HydrophobicContact CB-CD1 3.34Å; P438-I465 HydrophobicContact CB-CG1 3.86Å; P438-I465 HydrophobicContact CG-CD1 3.73Å
439S88.8Confident64.1Low1 Ų169 Ų691%0.00739%0.391CS..EExtended strand (participates in β ladder)trans-109.1122.8-178.7171.10000110.3D343 T437 T441 A462 A463 F492D343-S439 VanDerWaalsContact CA-OG 3.27Å; D343-S439 WeakPolarHBondContact CA-OG 3.46Å; D343-S439 WeakPolarHBondContact O-CA 3.37Å; D343-S439 WeakPolarHBondContact O-CB 3.5Å; T437-S439 PolarHBondContact O-N 2.79Å; S439-T441 PolarHBondContact O-N 3.37Å; S439-A462 CarbonylContact O-C 3.57Å; S439-A462 WeakPolarHBondContact O-CA 3.49Å; S439-A463 PolarHBondContact O-N 2.94Å; S439-F492 WeakPolarHBondContact OG-CD2 3.21Å; S439-F492 WeakPolarHBondContact OG-CE2 3.49Å
440I94.3Very high65.3Low0 Ų061.3 Ų61.30%037%0.374CS..EExtended strand (participates in β ladder)trans-72.7130.7172.1-62.6158.6000107.7T326 T327 T342 I346 I347 I367 I460 N461T326-I440 VanDerWaalsContact CB-O 3.3Å; T326-I440 WeakPolarHBondContact CB-O 3.4Å; T326-I440 PolarHBondContact OG1-O 2.87Å; T327-I440 HydrophobicContact CG2-CG2 3.71Å; T342-I440 WeakPolarHBondContact O-CB 3.34Å; T342-I440 PolarHBondContact O-N 3.02Å; I346-I440 WeakPolarHBondContact O-CD1 3.35Å; I347-I440 HydrophobicContact CG1-CD1 3.56Å; I367-I440 HydrophobicContact CD1-CD1 3.53Å; I367-I440 HydrophobicContact CD1-CG1 3.35Å; I367-I440 HydrophobicContact CG1-CD1 4.38Å; I440-I460 HydrophobicContact CG1-CG2 4.13Å; I440-I460 HydrophobicContact CG2-CG2 3.79Å; I440-N461 WeakPolarHBondContact CA-O 3.23Å
441T94.3Very high66.1Low0 Ų066.5 Ų66.50%038%0.382CS..EExtended strand (participates in β ladder)trans-116.7-25.1179.1590000113.4S439 N461 A463 H489 L501 I502S439-T441 PolarHBondContact O-N 3.37Å; T441-N461 PolarHBondContact N-O 2.86Å; T441-N461 PolarHBondContact OG1-ND2 3Å; T441-N461 PolarHBondContact OG1-O 3.41Å; T441-A463 HydrophobicContact CG2-CB 4.36Å; T441-H489 WeakPolarHBondContact CG2-CE1 3.35Å; T441-H489 PolarHBondContact OG1-CE1 3.45Å; T441-L501 HydrophobicContact CG2-CD2 3.66Å; T441-I502 PolarHBondContact OG1-O 2.86Å
442S95.6Very high67.2Low2 Ų269.6 Ų69.61%0.01439%0.385CS..EExtended strand (participates in β ladder)trans-148.1152.5172.870.60000111.9I460 N461 S504S442-I460 WeakPolarHBondContact O-CA 3.37Å; S442-N461 PolarHBondContact O-N 3.36Å; S442-N461 VanDerWaalsContact O-N 3.1Å; S442-N461 VanDerWaalsContact OG-CB 3.26Å; S442-N461 WeakPolarHBondContact OG-CB 3.37Å; S442-S504 PolarHBondContact OG-N 3.42Å
443L95.1Very high68.7Low11 Ų1166.7 Ų66.76%0.05837%0.369CS..EExtended strand (participates in β ladder)trans-139.6126.7175.5-170.7155.4000107.5T327 A329 W339 I347 I445 L458 L459 I460T327-L443 HydrophobicContact CG2-CB 3.52Å; T327-L443 PolarHBondContact OG1-N 3.2Å; A329-L443 HydrophobicContact CB-CD2 3.34Å; W339-L443 HydrophobicContact CB-CD1 3.99Å; W339-L443 HydrophobicContact CB-CD2 3.88Å; I347-L443 HydrophobicContact CG2-CD1 4.27Å; L443-I445 HydrophobicContact CD2-CD1 3.91Å; L443-I445 HydrophobicContact CD2-CG1 3.62Å; L443-L458 HydrophobicContact CD2-CD2 4.27Å; L443-L459 WeakPolarHBondContact CA-O 3.23Å; L443-I460 HydrophobicContact CD1-CD1 4.19Å; L443-I460 HydrophobicContact CD1-CG1 4.48Å; L443-I460 HydrophobicContact CG-CD1 4.48Å; L443-I460 HydrophobicContact CG-CG1 4.25Å
444S93.1Very high70.7Confident22 Ų2265.7 Ų65.715%0.15435%0.35CS..EExtended strand (participates in β ladder)trans-128.8146.7171.275.40000109.5L458 L459 F506S444-L458 WeakPolarHBondContact O-CA 3.42Å; S444-L459 PolarHBondContact N-O 3.45Å; S444-L459 PolarHBondContact O-N 3Å; S444-L459 WeakPolarHBondContact OG-CB 3.46Å; S444-F506 VanDerWaalsContact OG-CD2 3.28Å; S444-F506 WeakPolarHBondContact OG-CD2 3.43Å
445I90Very high72.8Confident12 Ų1262.6 Ų62.66%0.06233%0.328CS..EExtended strand (participates in β ladder)trans-123.4136.2-174.8-47.2-168.3000108.3A329 W339 L443 T456 Y457 L458A329-I445 HydrophobicContact CB-CD1 3.82Å; A329-I445 HydrophobicContact CB-CG1 3.64Å; W339-I445 HydrophobicContact CB-CD1 3.92Å; W339-I445 HydrophobicContact CG-CD1 3.62Å; L443-I445 HydrophobicContact CD2-CD1 3.91Å; L443-I445 HydrophobicContact CD2-CG1 3.62Å; I445-T456 HydrophobicContact CG2-CG2 3.7Å; I445-Y457 WeakPolarHBondContact CA-O 3.31Å; I445-L458 HydrophobicContact CB-CD2 4.07Å; I445-L458 HydrophobicContact CD1-CD2 3.55Å; I445-L458 HydrophobicContact CG1-CD2 3.39Å; I445-L458 HydrophobicContact CG2-CD2 3.93Å
446Y84.7Confident74.9Confident48 Ų4857.7 Ų57.719%0.18829%0.294CS..EExtended strand (participates in β ladder)trans-140.4131.3172.5-158.6-86.8000111W448 T456 Y457 F506 P508 L509Y446-W448 AromaticContact CD1-CD1 3.45Å; Y446-W448 VanDerWaalsContact CD1-CD1 3.45Å; Y446-W448 AromaticContact CD1-CD2 3.94Å; Y446-W448 HydrophobicContact CD1-CD2 3.94Å; Y446-W448 AromaticContact CD1-CE2 3.7Å; Y446-W448 AromaticContact CD1-CG 3.84Å; Y446-W448 HydrophobicContact CD1-CG 3.84Å; Y446-W448 AromaticContact CD1-NE1 3.29Å; Y446-W448 VanDerWaalsContact CD1-NE1 3.29Å; Y446-W448 AromaticContact CE1-CD2 3.85Å; Y446-W448 HydrophobicContact CE1-CD2 3.85Å; Y446-W448 AromaticContact CE1-CE2 3.92Å; Y446-W448 HydrophobicContact CE1-CE3 4.36Å; Y446-W448 HydrophobicContact CE1-CG 4.04Å; Y446-W448 AromaticContact CE1-NE1 3.98Å; Y446-T456 WeakPolarHBondContact O-CA 3.37Å; Y446-Y457 PolarHBondContact N-O 2.89Å; Y446-Y457 PolarHBondContact O-N 3.32Å; Y446-F506 HydrophobicContact CD2-CB 4.39Å; Y446-P508 PolarHBondContact OH-O 3.4Å; Y446-L509 HydrophobicContact CE1-CD1 4.18Å
447S76.7Confident76.4Confident20 Ų2054.3 Ų54.314%0.1428%0.275CS..EExtended strand (participates in β ladder)trans-105.6109.9175.8-60.80000108.8T456S447-T456 WeakPolarHBondContact OG-CG2 3.38Å; S447-T456 PolarHBondContact OG-OG1 2.74Å
448W69.1Low77.6Confident45 Ų4551 Ų5117%0.1726%0.255CS..EExtended strand (participates in β ladder)trans-85116.1177.5-66.680.6000109.6Y446 S450 E455 Y457 L509 G515 A516 L533Y446-W448 AromaticContact CD1-CD1 3.45Å; Y446-W448 VanDerWaalsContact CD1-CD1 3.45Å; Y446-W448 AromaticContact CD1-CD2 3.94Å; Y446-W448 HydrophobicContact CD1-CD2 3.94Å; Y446-W448 AromaticContact CD1-CE2 3.7Å; Y446-W448 AromaticContact CD1-CG 3.84Å; Y446-W448 HydrophobicContact CD1-CG 3.84Å; Y446-W448 AromaticContact CD1-NE1 3.29Å; Y446-W448 VanDerWaalsContact CD1-NE1 3.29Å; Y446-W448 AromaticContact CE1-CD2 3.85Å; Y446-W448 HydrophobicContact CE1-CD2 3.85Å; Y446-W448 AromaticContact CE1-CE2 3.92Å; Y446-W448 HydrophobicContact CE1-CE3 4.36Å; Y446-W448 HydrophobicContact CE1-CG 4.04Å; Y446-W448 AromaticContact CE1-NE1 3.98Å; W448-S450 PolarHBondContact O-N 3.15Å; W448-S450 VanDerWaalsContact O-N 3.15Å; W448-E455 PolarHBondContact N-O 3.42Å; W448-E455 PolarHBondContact O-N 2.93Å; W448-Y457 AromaticContact CD1-CD2 3.77Å; W448-L509 HydrophobicContact CD2-CD1 4.44Å; W448-L509 HydrophobicContact CE3-CD1 4.3Å; W448-L509 HydrophobicContact CH2-CB 4.2Å; W448-L509 HydrophobicContact CH2-CD1 2.87Å; W448-L509 HydrophobicContact CH2-CD2 3.37Å; W448-L509 HydrophobicContact CH2-CG 3.57Å; W448-L509 HydrophobicContact CZ2-CD1 2.93Å; W448-L509 HydrophobicContact CZ2-CD2 4.3Å; W448-L509 HydrophobicContact CZ2-CG 4.11Å; W448-L509 HydrophobicContact CZ3-CB 4.16Å; W448-L509 HydrophobicContact CZ3-CD1 3.57Å; W448-L509 HydrophobicContact CZ3-CD2 3.8Å; W448-L509 HydrophobicContact CZ3-CG 4.02Å; W448-G515 WeakPolarHBondContact CH2-O 3.33Å; W448-A516 VanDerWaalsContact CH2-CA 3.5Å; W448-A516 HydrophobicContact CH2-CB 3.33Å; W448-A516 HydrophobicContact CZ2-CB 3.11Å; W448-L533 HydrophobicContact CD2-CD1 4.14Å; W448-L533 HydrophobicContact CG-CD1 4.47Å; W448-L533 HydrophobicContact CH2-CD1 4.29Å; W448-L533 HydrophobicContact CZ2-CD1 3.89Å
449L56.4Low78.2Confident161 Ų16150 Ų5084%0.84325%0.248SC*.EExtended strand (participates in β ladder)trans-82.186.1170.8-69.7155.9000108.2
450S52Low78.5Confident78 Ų7849.9 Ų49.955%0.54525%0.248SC..  trans-82149162.7177.60000109.6W448 E452 K453W448-S450 PolarHBondContact O-N 3.15Å; W448-S450 VanDerWaalsContact O-N 3.15Å; S450-E452 PolarHBondContact O-N 3.44Å; S450-K453 WeakPolarHBondContact CB-O 3.32Å; S450-K453 PolarHBondContact N-O 2.93Å; S450-K453 PolarHBondContact O-N 3.08Å
451K44.3Very low78.6Confident222 Ų22249.9 Ų49.997%0.96525%0.248SC*.SBendtrans-53.2-25.2178.8-75.7-176.7177.7177.30113.3
452E47.9Very low78.5Confident179 Ų17949.9 Ų49.984%0.83625%0.248SC*.SBendtrans-112.8-24.5-174-65.2-178176.100114.2S450S450-E452 PolarHBondContact O-N 3.44Å
453K55.8Low78.3Confident133 Ų13349.9 Ų49.958%0.57825%0.247SC*.  trans-150.1123.2-178.4-64.7-176.5-176.9171.20110.7S450 E455S450-K453 WeakPolarHBondContact CB-O 3.32Å; S450-K453 PolarHBondContact N-O 2.93Å; S450-K453 PolarHBondContact O-N 3.08Å; K453-E455 HydrophobicContact CB-CG 4.2Å; K453-E455 PolarHBondContact O-N 3.5Å
454S66.3Low77.8Confident49 Ų4951.5 Ų51.534%0.34327%0.267SS..EExtended strand (participates in β ladder)trans-79103.4165.9-1750000108L474S454-L474 WeakPolarHBondContact O-CD2 3.27Å
455E76.7Confident77.6Confident50 Ų5051.5 Ų51.523%0.23427%0.265CS..EExtended strand (participates in β ladder)trans-106.9131.7176.6-68.9-165.8142.300109.4W448 K453 Y457 R471W448-E455 PolarHBondContact N-O 3.42Å; W448-E455 PolarHBondContact O-N 2.93Å; K453-E455 HydrophobicContact CB-CG 4.2Å; K453-E455 PolarHBondContact O-N 3.5Å; E455-Y457 HydrophobicContact CB-CD2 4.29Å; E455-Y457 HydrophobicContact CB-CE2 3.54Å; E455-Y457 PolarHBondContact OE2-OH 3.24Å; E455-R471 IonicContact OE1-NH1 3.46Å; E455-R471 PolarHBondContact OE1-NH1 3.36Å
456T86.1Confident77.6Confident4 Ų451 Ų513%0.02526%0.263CS..EExtended strand (participates in β ladder)trans-107.7132.2176.4-56.90000109.5I445 Y446 S447 L472 R477I445-T456 HydrophobicContact CG2-CG2 3.7Å; Y446-T456 WeakPolarHBondContact O-CA 3.37Å; S447-T456 WeakPolarHBondContact OG-CG2 3.38Å; S447-T456 PolarHBondContact OG-OG1 2.74Å; T456-L472 HydrophobicContact CG2-CD1 3.81Å; T456-L472 HydrophobicContact CG2-CG 4.48Å; T456-L472 PolarHBondContact O-N 3.49Å; T456-R477 PolarHBondContact OG1-NH1 2.78Å
457Y89.6Confident78Confident11 Ų1148.7 Ų48.74%0.04325%0.254CS..EExtended strand (participates in β ladder)trans-119.6142.6-178.9-69.4-94.1000110.3I445 Y446 W448 E455 L469 L470 R471 E482 L533I445-Y457 WeakPolarHBondContact CA-O 3.31Å; Y446-Y457 PolarHBondContact N-O 2.89Å; Y446-Y457 PolarHBondContact O-N 3.32Å; W448-Y457 AromaticContact CD1-CD2 3.77Å; E455-Y457 HydrophobicContact CB-CD2 4.29Å; E455-Y457 HydrophobicContact CB-CE2 3.54Å; E455-Y457 PolarHBondContact OE2-OH 3.24Å; Y457-L469 HydrophobicContact CD1-CD1 3.77Å; Y457-L469 HydrophobicContact CD1-CD2 4.18Å; Y457-L469 HydrophobicContact CD1-CG 3.97Å; Y457-L469 HydrophobicContact CE1-CD2 4.35Å; Y457-L469 HydrophobicContact CG-CD1 4.25Å; Y457-L470 CarbonylContact C-O 3.6Å; Y457-L470 VanDerWaalsContact CA-O 3.29Å; Y457-L470 WeakPolarHBondContact CA-O 3.42Å; Y457-R471 HydrophobicContact CD1-CB 3.97Å; Y457-R471 HydrophobicContact CD1-CG 4.37Å; Y457-R471 HydrophobicContact CE1-CB 3.74Å; Y457-R471 HydrophobicContact CE1-CG 3.94Å; Y457-E482 HydrophobicContact CE1-CG 4.32Å; Y457-L533 HydrophobicContact CE1-CD2 3.87Å; Y457-L533 HydrophobicContact CE2-CD1 4.46Å; Y457-L533 HydrophobicContact CE2-CD2 4.16Å
458L92.1Very high78.7Confident0 Ų047.7 Ų47.70%025%0.247CC..EExtended strand (participates in β ladder)trans-106132.6167.5-57.1177000108.4W339 L443 S444 I445 I460 L470 L472W339-L458 HydrophobicContact CD2-CD1 4.13Å; W339-L458 HydrophobicContact CD2-CD2 4.31Å; W339-L458 HydrophobicContact CE3-CD1 3.75Å; W339-L458 HydrophobicContact CG-CD2 4.4Å; W339-L458 HydrophobicContact CH2-CD1 4.33Å; W339-L458 HydrophobicContact CZ3-CD1 3.86Å; L443-L458 HydrophobicContact CD2-CD2 4.27Å; S444-L458 WeakPolarHBondContact O-CA 3.42Å; I445-L458 HydrophobicContact CB-CD2 4.07Å; I445-L458 HydrophobicContact CD1-CD2 3.55Å; I445-L458 HydrophobicContact CG1-CD2 3.39Å; I445-L458 HydrophobicContact CG2-CD2 3.93Å; L458-I460 HydrophobicContact CB-CG1 4.36Å; L458-L470 HydrophobicContact CB-CB 4.21Å; L458-L470 PolarHBondContact N-O 3.24Å; L458-L470 PolarHBondContact O-N 3.11Å; L458-L472 HydrophobicContact CD1-CD1 4.45Å; L458-L472 HydrophobicContact CD1-CD2 3.79Å; L458-L472 HydrophobicContact CD1-CG 4.32Å; L458-L472 HydrophobicContact CD2-CD1 4.22Å; L458-L472 HydrophobicContact CG-CD1 4.16Å; L458-L472 HydrophobicContact CG-CD2 4.11Å; L458-L472 HydrophobicContact CG-CG 4.1Å
459L94.2Very high79.8Confident1 Ų145.7 Ų45.71%0.00524%0.24CC..EExtended strand (participates in β ladder)trans-108.3124.4167.7-173.475.6000108.4L443 S444 L467 L468 F506 A518L443-L459 WeakPolarHBondContact CA-O 3.23Å; S444-L459 PolarHBondContact N-O 3.45Å; S444-L459 PolarHBondContact O-N 3Å; S444-L459 WeakPolarHBondContact OG-CB 3.46Å; L459-L467 HydrophobicContact CD1-CD1 3.7Å; L459-L467 HydrophobicContact CD1-CD2 3.95Å; L459-L467 HydrophobicContact CD1-CG 3.7Å; L459-L467 HydrophobicContact CD2-CD1 4.07Å; L459-L467 HydrophobicContact CG-CD1 3.62Å; L459-L467 HydrophobicContact CG-CG 4.2Å; L459-L468 WeakPolarHBondContact CA-O 3.45Å; L459-F506 HydrophobicContact CB-CD2 4.09Å; L459-F506 HydrophobicContact CB-CE1 4.16Å; L459-F506 HydrophobicContact CB-CE2 3.44Å; L459-F506 VanDerWaalsContact CB-CE2 3.44Å; L459-F506 HydrophobicContact CB-CZ 3.5Å; L459-F506 HydrophobicContact CG-CZ 4.5Å; L459-A518 HydrophobicContact CD1-CB 4.28Å; L459-A518 HydrophobicContact CD2-CB 3.6Å
460I95.2Very high81.5Confident0 Ų038 Ų380%020%0.2CC..EExtended strand (participates in β ladder)trans-128.2124.2-173.6-58.1-171.1000109.5I347 I367 I440 S442 L443 L458 L467 L468 L470I347-I460 HydrophobicContact CD1-CD1 3.22Å; I347-I460 HydrophobicContact CG1-CD1 3.9Å; I367-I460 HydrophobicContact CD1-CG2 4.14Å; I440-I460 HydrophobicContact CG1-CG2 4.13Å; I440-I460 HydrophobicContact CG2-CG2 3.79Å; S442-I460 WeakPolarHBondContact O-CA 3.37Å; L443-I460 HydrophobicContact CD1-CD1 4.19Å; L443-I460 HydrophobicContact CD1-CG1 4.48Å; L443-I460 HydrophobicContact CG-CD1 4.48Å; L443-I460 HydrophobicContact CG-CG1 4.25Å; L458-I460 HydrophobicContact CB-CG1 4.36Å; I460-L467 CarbonylContact O-C 3.27Å; I460-L468 HydrophobicContact CB-CB 4.43Å; I460-L468 PolarHBondContact N-O 3.5Å; I460-L468 PolarHBondContact O-N 2.91Å; I460-L470 HydrophobicContact CD1-CD1 3.48Å; I460-L470 VanDerWaalsContact CD1-CD1 3.48Å; I460-L470 HydrophobicContact CD1-CG 4.46Å; I460-L470 HydrophobicContact CG1-CD1 4.25Å
461N95.1Very high83.2Confident0 Ų036.8 Ų36.80%018%0.183CC..EExtended strand (participates in β ladder)trans-88.5123.7165.2-168.79.4000109.5I440 T441 S442 L467 H489 I502I440-N461 WeakPolarHBondContact CA-O 3.23Å; T441-N461 PolarHBondContact N-O 2.86Å; T441-N461 PolarHBondContact OG1-ND2 3Å; T441-N461 PolarHBondContact OG1-O 3.41Å; S442-N461 PolarHBondContact O-N 3.36Å; S442-N461 VanDerWaalsContact O-N 3.1Å; S442-N461 VanDerWaalsContact OG-CB 3.26Å; S442-N461 WeakPolarHBondContact OG-CB 3.37Å; N461-L467 HydrophobicContact CB-CD1 4.35Å; N461-H489 PolarHBondContact ND2-ND1 2.64Å; N461-I502 VanDerWaalsContact ND2-CB 3.3Å; N461-I502 WeakPolarHBondContact ND2-CB 3.07Å; N461-I502 VanDerWaalsContact ND2-CG2 3.26Å; N461-I502 WeakPolarHBondContact ND2-CG2 3.17Å; N461-I502 PolarHBondContact ND2-O 2.91Å
462A93.1Very high85.3Confident0 Ų026.5 Ų26.50%014%0.138CC..EExtended strand (participates in β ladder)trans-123.5109.5179.700000110I367 S439 G464 I465 G466 L468I367-A462 HydrophobicContact CD1-CB 4.4Å; S439-A462 CarbonylContact O-C 3.57Å; S439-A462 WeakPolarHBondContact O-CA 3.49Å; A462-G464 PolarHBondContact O-N 3.22Å; A462-I465 HydrophobicContact CB-CB 4.1Å; A462-I465 HydrophobicContact CB-CD1 4.35Å; A462-I465 PolarHBondContact O-N 3.44Å; A462-G466 PolarHBondContact N-O 3.46Å; A462-G466 PolarHBondContact O-N 2.82Å; A462-L468 HydrophobicContact CB-CD1 4.32Å
463A90.4Very high87Confident1 Ų119.4 Ų19.41%0.00811%0.107CC..EExtended strand (participates in β ladder)trans-56.3129.1178.200000111S439 T441 I465S439-A463 PolarHBondContact O-N 2.94Å; T441-A463 HydrophobicContact CG2-CB 4.36Å; A463-I465 VanDerWaalsContact C-N 3.32Å
464G85.4Confident87.9Confident46 Ų4617.9 Ų17.947%0.47411%0.105SC..THydrogen-bonded Turntrans86.8-14.1-172.800000115.7A462 H489A462-G464 PolarHBondContact O-N 3.22Å; G464-H489 PolarHBondContact N-O 3.21Å
465I88.2Confident88.1Confident21 Ų2124.7 Ų24.711%0.10813%0.131CC..THydrogen-bonded Turntrans-112.3-45.9179.3-60.7176.4000110.5I367 L372 P438 A462 A463 L468 R484I367-I465 HydrophobicContact CG2-CD1 3.63Å; L372-I465 HydrophobicContact CD1-CD1 3.85Å; L372-I465 HydrophobicContact CD1-CG1 4.42Å; L372-I465 HydrophobicContact CD1-CG2 4.37Å; L372-I465 HydrophobicContact CD2-CG2 3.99Å; P438-I465 HydrophobicContact CB-CD1 3.34Å; P438-I465 HydrophobicContact CB-CG1 3.86Å; P438-I465 HydrophobicContact CG-CD1 3.73Å; A462-I465 HydrophobicContact CB-CB 4.1Å; A462-I465 HydrophobicContact CB-CD1 4.35Å; A462-I465 PolarHBondContact O-N 3.44Å; A463-I465 VanDerWaalsContact C-N 3.32Å; I465-L468 HydrophobicContact CG2-CD1 4.32Å; I465-L468 HydrophobicContact CG2-CD2 3.85Å; I465-L468 HydrophobicContact CG2-CG 4.34Å; I465-R484 PolarHBondContact O-NE 3.38Å; I465-R484 PolarHBondContact O-NH2 3.33Å
466G90.1Very high88Confident1 Ų127.5 Ų27.51%0.0115%0.148CC..EExtended strand (participates in β ladder)trans112.2-157.5-172.700000111.8A462A462-G466 PolarHBondContact N-O 3.46Å; A462-G466 PolarHBondContact O-N 2.82Å
467L92.9Very high87.6Confident0 Ų029.3 Ų29.30%015%0.154CC..EExtended strand (participates in β ladder)trans-91.2127.3-175.9-175.267.4000110.6L459 I460 N461 R484 F485 V487 S504 Y530L459-L467 HydrophobicContact CD1-CD1 3.7Å; L459-L467 HydrophobicContact CD1-CD2 3.95Å; L459-L467 HydrophobicContact CD1-CG 3.7Å; L459-L467 HydrophobicContact CD2-CD1 4.07Å; L459-L467 HydrophobicContact CG-CD1 3.62Å; L459-L467 HydrophobicContact CG-CG 4.2Å; I460-L467 CarbonylContact O-C 3.27Å; N461-L467 HydrophobicContact CB-CD1 4.35Å; L467-R484 CarbonylContact O-C 3.48Å; L467-R484 WeakPolarHBondContact O-CA 3.2Å; L467-F485 HydrophobicContact CB-CB 4.17Å; L467-F485 HydrophobicContact CB-CD2 4.5Å; L467-F485 HydrophobicContact CD2-CB 4.49Å; L467-F485 HydrophobicContact CD2-CD2 4.25Å; L467-F485 HydrophobicContact CG-CD2 4.32Å; L467-F485 PolarHBondContact N-O 3.26Å; L467-F485 PolarHBondContact O-N 2.84Å; L467-V487 HydrophobicContact CB-CG2 3.78Å; L467-S504 WeakPolarHBondContact CD1-OG 3.44Å; L467-Y530 HydrophobicContact CD2-CD2 3.59Å; L467-Y530 HydrophobicContact CD2-CE2 3.67Å; L467-Y530 HydrophobicContact CD2-CG 4.4Å
468L92.9Very high87.3Confident0 Ų030.2 Ų30.20%016%0.162CC..EExtended strand (participates in β ladder)trans-113.9131.7-176.8-57.9177.7000110.4I367 L372 L459 I460 A462 I465 L470 L481 R484I367-L468 HydrophobicContact CD1-CD1 4.44Å; I367-L468 HydrophobicContact CG2-CD1 3.79Å; L372-L468 HydrophobicContact CD2-CD2 4.17Å; L459-L468 WeakPolarHBondContact CA-O 3.45Å; I460-L468 HydrophobicContact CB-CB 4.43Å; I460-L468 PolarHBondContact N-O 3.5Å; I460-L468 PolarHBondContact O-N 2.91Å; A462-L468 HydrophobicContact CB-CD1 4.32Å; I465-L468 HydrophobicContact CG2-CD1 4.32Å; I465-L468 HydrophobicContact CG2-CD2 3.85Å; I465-L468 HydrophobicContact CG2-CG 4.34Å; L468-L470 HydrophobicContact CB-CD2 4.31Å; L468-L481 HydrophobicContact CB-CD1 4.28Å; L468-L481 HydrophobicContact CD2-CD1 4.01Å; L468-R484 HydrophobicContact CD2-CB 3.83Å; L468-R484 HydrophobicContact CD2-CG 3.8Å
469L91.8Very high87Confident3 Ų331.1 Ų31.12%0.01617%0.168CC..EExtended strand (participates in β ladder)trans-101.2117.2167.5-179.469.4000109.1Y457 E482 Q483 F485 F506 V532 L533Y457-L469 HydrophobicContact CD1-CD1 3.77Å; Y457-L469 HydrophobicContact CD1-CD2 4.18Å; Y457-L469 HydrophobicContact CD1-CG 3.97Å; Y457-L469 HydrophobicContact CE1-CD2 4.35Å; Y457-L469 HydrophobicContact CG-CD1 4.25Å; L469-E482 HydrophobicContact CD2-CB 4.14Å; L469-E482 HydrophobicContact CG-CB 4.42Å; L469-E482 PolarHBondContact O-N 3.33Å; L469-Q483 HydrophobicContact CB-CB 4.2Å; L469-Q483 HydrophobicContact CD2-CB 4.36Å; L469-Q483 PolarHBondContact N-O 3.2Å; L469-Q483 PolarHBondContact O-N 2.87Å; L469-F485 HydrophobicContact CB-CE2 4.13Å; L469-F506 HydrophobicContact CD1-CE1 4.12Å; L469-F506 HydrophobicContact CD1-CZ 3.99Å; L469-V532 HydrophobicContact CB-CG1 4.23Å; L469-V532 HydrophobicContact CD1-CG1 3.34Å; L469-V532 HydrophobicContact CD2-CG1 3.36Å; L469-V532 WeakPolarHBondContact CD2-O 3.38Å; L469-V532 HydrophobicContact CG-CG1 3.78Å; L469-L533 HydrophobicContact CD2-CD2 4.49Å
470L90.7Very high86.7Confident0 Ų034.2 Ų34.20%018%0.183CC..EExtended strand (participates in β ladder)trans-114.1134.7176.9-43.7176000109.5I347 L370 Y457 L458 I460 L468 V479 I480 L481I347-L470 HydrophobicContact CD1-CD1 3.92Å; L370-L470 HydrophobicContact CD1-CD2 4Å; Y457-L470 CarbonylContact C-O 3.6Å; Y457-L470 VanDerWaalsContact CA-O 3.29Å; Y457-L470 WeakPolarHBondContact CA-O 3.42Å; L458-L470 HydrophobicContact CB-CB 4.21Å; L458-L470 PolarHBondContact N-O 3.24Å; L458-L470 PolarHBondContact O-N 3.11Å; I460-L470 HydrophobicContact CD1-CD1 3.48Å; I460-L470 VanDerWaalsContact CD1-CD1 3.48Å; I460-L470 HydrophobicContact CD1-CG 4.46Å; I460-L470 HydrophobicContact CG1-CD1 4.25Å; L468-L470 HydrophobicContact CB-CD2 4.31Å; L470-V479 HydrophobicContact CB-CG1 3.64Å; L470-V479 HydrophobicContact CD1-CG1 3.47Å; L470-V479 VanDerWaalsContact CD1-CG1 3.47Å; L470-V479 HydrophobicContact CD2-CG1 4.4Å; L470-V479 HydrophobicContact CG-CG1 4.02Å; L470-I480 CarbonylContact C-O 3.55Å; L470-I480 VanDerWaalsContact CA-O 3.22Å; L470-I480 WeakPolarHBondContact CA-O 3.42Å; L470-L481 HydrophobicContact CD2-CB 3.91Å; L470-L481 HydrophobicContact CD2-CD1 3.53Å; L470-L481 HydrophobicContact CD2-CG 4.33Å
471R88.9Confident86.4Confident52 Ų5235.8 Ų35.820%0.19619%0.192CC..EExtended strand (participates in β ladder)trans-96.2136.3171.4-177.2172.556.2148.11.7110.1E455 Y457 I480 E482E455-R471 IonicContact OE1-NH1 3.46Å; E455-R471 PolarHBondContact OE1-NH1 3.36Å; Y457-R471 HydrophobicContact CD1-CB 3.97Å; Y457-R471 HydrophobicContact CD1-CG 4.37Å; Y457-R471 HydrophobicContact CE1-CB 3.74Å; Y457-R471 HydrophobicContact CE1-CG 3.94Å; R471-I480 PolarHBondContact N-O 3.01Å; R471-I480 PolarHBondContact O-N 3.37Å; R471-E482 HydrophobicContact CB-CG 3.62Å; R471-E482 IonicContact CZ-OE1 3.25Å; R471-E482 IonicContact NE-OE1 2.77Å; R471-E482 PolarHBondContact NE-OE1 3.37Å; R471-E482 IonicContact NH2-OE1 2.66Å; R471-E482 PolarHBondContact NH2-OE1 3.43Å
472L88.4Confident85.9Confident5 Ų538.6 Ų38.63%0.02621%0.205CC..EExtended strand (participates in β ladder)trans-92.5124170.3-59.3-176.6000109.5W339 T456 L458 V479W339-L472 HydrophobicContact CH2-CD1 4.09Å; W339-L472 HydrophobicContact CH2-CD2 3.53Å; W339-L472 HydrophobicContact CH2-CG 4.48Å; W339-L472 HydrophobicContact CZ2-CD1 3.46Å; W339-L472 VanDerWaalsContact CZ2-CD1 3.46Å; W339-L472 HydrophobicContact CZ2-CD2 3.82Å; W339-L472 HydrophobicContact CZ2-CG 4.3Å; W339-L472 HydrophobicContact CZ3-CD2 4.25Å; T456-L472 HydrophobicContact CG2-CD1 3.81Å; T456-L472 HydrophobicContact CG2-CG 4.48Å; T456-L472 PolarHBondContact O-N 3.49Å; L458-L472 HydrophobicContact CD1-CD1 4.45Å; L458-L472 HydrophobicContact CD1-CD2 3.79Å; L458-L472 HydrophobicContact CD1-CG 4.32Å; L458-L472 HydrophobicContact CD2-CD1 4.22Å; L458-L472 HydrophobicContact CG-CD1 4.16Å; L458-L472 HydrophobicContact CG-CD2 4.11Å; L458-L472 HydrophobicContact CG-CG 4.1Å; L472-V479 HydrophobicContact CD2-CB 4.46Å; L472-V479 HydrophobicContact CD2-CG2 3.7Å
473T83.7Confident85.6Confident31 Ų3140.5 Ų40.519%0.1921%0.214CC..PPolyproline II helixtrans-70.2144.2174.450.70000111.5H475 N476 R477 S478 I480T473-H475 PolarHBondContact O-N 2.96Å; T473-N476 WeakPolarHBondContact CB-OD1 3.12Å; T473-N476 PolarHBondContact OG1-OD1 3.01Å; T473-R477 WeakPolarHBondContact O-CA 3.48Å; T473-R477 PolarHBondContact O-N 2.74Å; T473-R477 PolarHBondContact OG1-N 3.27Å; T473-S478 VanDerWaalsContact CG2-OG 3.28Å; T473-S478 WeakPolarHBondContact CG2-OG 3.35Å; T473-S478 PolarHBondContact N-O 2.8Å; T473-S478 WeakPolarHBondContact OG1-CA 3.35Å; T473-S478 PolarHBondContact OG1-N 2.77Å; T473-S478 PolarHBondContact OG1-O 2.93Å; T473-S478 PolarHBondContact OG1-OG 2.99Å; T473-I480 HydrophobicContact CG2-CD1 3.41Å; T473-I480 VanDerWaalsContact CG2-CD1 3.41Å; T473-I480 HydrophobicContact CG2-CG1 4.11Å
474L73.4Confident85.5Confident101 Ų10143.4 Ų43.453%0.52923%0.225SC..THydrogen-bonded Turntrans-59.9-44.5-175.5-80.1168.2000114.4S454S454-L474 WeakPolarHBondContact O-CD2 3.27Å
475H70.6Confident85.7Confident191 Ų19141.2 Ų41.288%0.88420%0.202SC*.THydrogen-bonded Turntrans-84.9-41.3-168.3-64.4-60.4000114.4T473T473-H475 PolarHBondContact O-N 2.96Å
476N75.4Confident85.7Confident109 Ų10942.1 Ų42.158%0.58321%0.209SC*.THydrogen-bonded Turntrans-118.61.6-174.162.7-15.1000113.1T473 S478T473-N476 WeakPolarHBondContact CB-OD1 3.12Å; T473-N476 PolarHBondContact OG1-OD1 3.01Å; N476-S478 PolarHBondContact ND2-OG 3.22Å; N476-S478 PolarHBondContact O-N 2.78Å; N476-S478 PolarHBondContact OD1-N 3.3Å; N476-S478 PolarHBondContact OD1-OG 3.49Å
477R78.2Confident85.6Confident42 Ų4242.7 Ų42.716%0.15821%0.212CC..  trans5223.1-175.4-60.8-64.5-171.8151.510113.8E331 Q363 T456 T473E331-R477 IonicContact OE1-CZ 3.11Å; E331-R477 IonicContact OE1-NH1 3.6Å; E331-R477 PolarHBondContact OE1-NH1 2.89Å; E331-R477 IonicContact OE1-NH2 3.19Å; E331-R477 PolarHBondContact OE1-NH2 2.91Å; E331-R477 IonicContact OE2-CZ 2.8Å; E331-R477 IonicContact OE2-NH1 3.23Å; E331-R477 IonicContact OE2-NH2 3.42Å; E331-R477 PolarHBondContact OE2-NH2 2.94Å; Q363-R477 PolarHBondContact OE1-O 3.25Å; T456-R477 PolarHBondContact OG1-NH1 2.78Å; T473-R477 WeakPolarHBondContact O-CA 3.48Å; T473-R477 PolarHBondContact O-N 2.74Å; T473-R477 PolarHBondContact OG1-N 3.27Å
478S82.6Confident85.4Confident31 Ų3146.4 Ų46.422%0.21723%0.229CC..  trans-60.4143174.469.30000110.4T473 N476T473-S478 VanDerWaalsContact CG2-OG 3.28Å; T473-S478 WeakPolarHBondContact CG2-OG 3.35Å; T473-S478 PolarHBondContact N-O 2.8Å; T473-S478 WeakPolarHBondContact OG1-CA 3.35Å; T473-S478 PolarHBondContact OG1-N 2.77Å; T473-S478 PolarHBondContact OG1-O 2.93Å; T473-S478 PolarHBondContact OG1-OG 2.99Å; N476-S478 PolarHBondContact ND2-OG 3.22Å; N476-S478 PolarHBondContact O-N 2.78Å; N476-S478 PolarHBondContact OD1-N 3.3Å; N476-S478 PolarHBondContact OD1-OG 3.49Å
479V86.9Confident85.2Confident19 Ų1947 Ų4712%0.11523%0.232CC..EExtended strand (participates in β ladder)trans-96.2119.8-172.1-1780000108W339 V365 L470 L472W339-V479 HydrophobicContact CH2-CG2 4.03Å; W339-V479 HydrophobicContact CZ3-CG2 3.93Å; V365-V479 HydrophobicContact CG2-CB 4.14Å; V365-V479 HydrophobicContact CG2-CG2 3.83Å; L470-V479 HydrophobicContact CB-CG1 3.64Å; L470-V479 HydrophobicContact CD1-CG1 3.47Å; L470-V479 VanDerWaalsContact CD1-CG1 3.47Å; L470-V479 HydrophobicContact CD2-CG1 4.4Å; L470-V479 HydrophobicContact CG-CG1 4.02Å; L472-V479 HydrophobicContact CD2-CB 4.46Å; L472-V479 HydrophobicContact CD2-CG2 3.7Å
480I87.7Confident85Confident65 Ų6554.8 Ų54.833%0.33326%0.261SS..EExtended strand (participates in β ladder)trans-115.2124.4179.1-58.7176.6000108.2L470 R471 T473 E482L470-I480 CarbonylContact C-O 3.55Å; L470-I480 VanDerWaalsContact CA-O 3.22Å; L470-I480 WeakPolarHBondContact CA-O 3.42Å; R471-I480 PolarHBondContact N-O 3.01Å; R471-I480 PolarHBondContact O-N 3.37Å; T473-I480 HydrophobicContact CG2-CD1 3.41Å; T473-I480 VanDerWaalsContact CG2-CD1 3.41Å; T473-I480 HydrophobicContact CG2-CG1 4.11Å; I480-E482 PolarHBondContact O-N 3.04Å
481L88.3Confident84.4Confident34 Ų3456.1 Ų56.118%0.17827%0.27CS..EExtended strand (participates in β ladder)trans-70.2117.3171.3176.264.9000109.4L370 L372 V375 L468 L470 Q483L370-L481 HydrophobicContact CB-CD2 4.49Å; L372-L481 HydrophobicContact CD2-CD2 4.03Å; V375-L481 HydrophobicContact CG2-CD2 4.35Å; L468-L481 HydrophobicContact CB-CD1 4.28Å; L468-L481 HydrophobicContact CD2-CD1 4.01Å; L470-L481 HydrophobicContact CD2-CB 3.91Å; L470-L481 HydrophobicContact CD2-CD1 3.53Å; L470-L481 HydrophobicContact CD2-CG 4.33Å; L481-Q483 WeakPolarHBondContact CD1-O 3.26Å
482E85.3Confident83.6Confident58 Ų5855.9 Ų55.927%0.27127%0.271SS..EExtended strand (participates in β ladder)trans-96.6-44.1177-70.1-73.4153.200111.1Y457 L469 R471 I480 R536Y457-E482 HydrophobicContact CE1-CG 4.32Å; L469-E482 HydrophobicContact CD2-CB 4.14Å; L469-E482 HydrophobicContact CG-CB 4.42Å; L469-E482 PolarHBondContact O-N 3.33Å; R471-E482 HydrophobicContact CB-CG 3.62Å; R471-E482 IonicContact CZ-OE1 3.25Å; R471-E482 IonicContact NE-OE1 2.77Å; R471-E482 PolarHBondContact NE-OE1 3.37Å; R471-E482 IonicContact NH2-OE1 2.66Å; R471-E482 PolarHBondContact NH2-OE1 3.43Å; I480-E482 PolarHBondContact O-N 3.04Å; E482-R536 IonicContact OE1-NH2 3.14Å; E482-R536 IonicContact OE2-NH2 3.28Å; E482-R536 PolarHBondContact OE2-NH2 2.98Å
483Q86.6Confident82.4Confident41 Ų4159.8 Ų59.819%0.19229%0.291CS..EExtended strand (participates in β ladder)trans-151.4152.6-176.1-164.6165.50.100112.3L469 L481 F485L469-Q483 HydrophobicContact CB-CB 4.2Å; L469-Q483 HydrophobicContact CD2-CB 4.36Å; L469-Q483 PolarHBondContact N-O 3.2Å; L469-Q483 PolarHBondContact O-N 2.87Å; L481-Q483 WeakPolarHBondContact CD1-O 3.26Å; Q483-F485 HydrophobicContact CB-CE2 4.06Å; Q483-F485 HydrophobicContact CB-CZ 4.02Å; Q483-F485 HydrophobicContact CG-CD1 4.47Å; Q483-F485 HydrophobicContact CG-CE1 3.9Å; Q483-F485 HydrophobicContact CG-CE2 3.92Å; Q483-F485 HydrophobicContact CG-CZ 3.57Å; Q483-F485 VanDerWaalsContact OE1-CZ 3.3Å
484R88.8Confident81Confident62 Ų6263.5 Ų63.523%0.23432%0.319CS..EExtended strand (participates in β ladder)trans-123.4135.6170173.2-176.9174.9-164-1.5108.5V375 I465 L467 L468V375-R484 HydrophobicContact CB-CB 4.1Å; V375-R484 HydrophobicContact CG1-CB 3.79Å; V375-R484 HydrophobicContact CG2-CB 4.36Å; I465-R484 PolarHBondContact O-NE 3.38Å; I465-R484 PolarHBondContact O-NH2 3.33Å; L467-R484 CarbonylContact O-C 3.48Å; L467-R484 WeakPolarHBondContact O-CA 3.2Å; L468-R484 HydrophobicContact CD2-CB 3.83Å; L468-R484 HydrophobicContact CD2-CG 3.8Å
485F89.4Confident80.5Confident0 Ų062.8 Ų62.80%032%0.318CS..EExtended strand (participates in β ladder)trans-116.7141.9175.5-50.3-90.9000110.1L467 L469 Q483 V487 Y530 V532 T554L467-F485 HydrophobicContact CB-CB 4.17Å; L467-F485 HydrophobicContact CB-CD2 4.5Å; L467-F485 HydrophobicContact CD2-CB 4.49Å; L467-F485 HydrophobicContact CD2-CD2 4.25Å; L467-F485 HydrophobicContact CG-CD2 4.32Å; L467-F485 PolarHBondContact N-O 3.26Å; L467-F485 PolarHBondContact O-N 2.84Å; L469-F485 HydrophobicContact CB-CE2 4.13Å; Q483-F485 HydrophobicContact CB-CE2 4.06Å; Q483-F485 HydrophobicContact CB-CZ 4.02Å; Q483-F485 HydrophobicContact CG-CD1 4.47Å; Q483-F485 HydrophobicContact CG-CE1 3.9Å; Q483-F485 HydrophobicContact CG-CE2 3.92Å; Q483-F485 HydrophobicContact CG-CZ 3.57Å; Q483-F485 VanDerWaalsContact OE1-CZ 3.3Å; F485-V487 PolarHBondContact O-N 2.75Å; F485-Y530 HydrophobicContact CB-CD1 3.66Å; F485-Y530 HydrophobicContact CB-CE1 3.54Å; F485-Y530 HydrophobicContact CB-CG 4.23Å; F485-Y530 AromaticContact CD1-CD1 3.5Å; F485-Y530 HydrophobicContact CD1-CD1 3.5Å; F485-Y530 VanDerWaalsContact CD1-CD1 3.5Å; F485-Y530 HydrophobicContact CD1-CE1 4.22Å; F485-Y530 AromaticContact CD1-CG 3.97Å; F485-Y530 HydrophobicContact CD1-CG 3.97Å; F485-Y530 HydrophobicContact CE1-CD1 4.35Å; F485-Y530 AromaticContact CG-CD1 3.77Å; F485-Y530 HydrophobicContact CG-CD1 3.77Å; F485-Y530 HydrophobicContact CG-CE1 4.19Å; F485-Y530 HydrophobicContact CG-CG 4.08Å; F485-V532 HydrophobicContact CE2-CG1 4.38Å; F485-V532 HydrophobicContact CZ-CG1 4.36Å; F485-T554 WeakPolarHBondContact CD1-O 3.33Å
486P86.8Confident80.3Confident39 Ų3954.8 Ų54.825%0.25328%0.283SS..  trans-71.5126.8177.829-33000110.4L379 Y530 T554L379-P486 HydrophobicContact CD1-CB 3.82Å; P486-Y530 PolarHBondContact O-OH 3.49Å; P486-T554 HydrophobicContact CG-CG2 4.39Å
487V88.6Confident80.2Confident14 Ų1454.3 Ų54.39%0.08529%0.285CS..  trans-136.8134.4169.7172.10000107.2L467 F485 H489 Y530L467-V487 HydrophobicContact CB-CG2 3.78Å; F485-V487 PolarHBondContact O-N 2.75Å; V487-H489 PolarHBondContact O-N 3.08Å; V487-Y530 HydrophobicContact CG2-CE2 4.19Å; V487-Y530 WeakPolarHBondContact CG2-OH 3.36Å
488H89.2Confident80.2Confident77 Ų7753.1 Ų53.136%0.35628%0.282SS..  trans-76.5106.7174.7-71.5-86000109.6S522 E523 D524H488-S522 WeakPolarHBondContact CB-OG 3.31Å; H488-S522 PolarHBondContact N-OG 3.41Å; H488-S522 PolarHBondContact O-OG 3.1Å; H488-E523 VanDerWaalsContact O-CB 3.31Å; H488-E523 WeakPolarHBondContact O-CB 3.47Å; H488-E523 WeakPolarHBondContact O-CG 3.11Å; H488-E523 PolarHBondContact O-N 2.99Å; H488-D524 HydrophobicContact CB-CB 4.31Å; H488-D524 IonicContact CD2-OD2 2.88Å
489H88.9Confident80.2Confident14 Ų1451.8 Ų51.87%0.06527%0.273CS..  trans-151.3114.6176.2-168.5172.3000109.4T441 N461 G464 V487 R500 I502 E523T441-H489 WeakPolarHBondContact CG2-CE1 3.35Å; T441-H489 PolarHBondContact OG1-CE1 3.45Å; N461-H489 PolarHBondContact ND2-ND1 2.64Å; G464-H489 PolarHBondContact N-O 3.21Å; V487-H489 PolarHBondContact O-N 3.08Å; H489-R500 PolarHBondContact NE2-O 3.42Å; H489-I502 HydrophobicContact CB-CD1 4.23Å; H489-E523 IonicContact CD2-OE1 3.27Å; H489-E523 PolarHBondContact CD2-OE1 3.45Å
490R85.8Confident80.3Confident165 Ų16553.4 Ų53.462%0.62328%0.276SS*.  trans-81.6141.8-179-71.7176.1-69.8168.8-1.1110.4E523R490-E523 IonicContact CZ-OE2 3.28Å; R490-E523 PolarHBondContact N-OE1 3.27Å; R490-E523 VanDerWaalsContact N-OE1 3.08Å; R490-E523 PolarHBondContact N-OE2 2.98Å; R490-E523 IonicContact NE-OE2 3.6Å; R490-E523 PolarHBondContact NE-OE2 3.06Å; R490-E523 IonicContact NH2-OE2 3.68Å; R490-E523 PolarHBondContact NH2-OE2 3.34Å
491P78.2Confident80.5Confident29 Ų2950.9 Ų50.919%0.18826%0.264CS..  trans-57161.7168.8-21.732.3000112.1L436 N493L436-P491 HydrophobicContact CB-CB 4.49Å; P491-N493 PolarHBondContact O-N 2.77Å; P491-N493 PolarHBondContact O-OD1 3.32Å
492F72.7Confident80.9Confident47 Ų4749.3 Ų49.321%0.20626%0.255CS..  trans-6699.3173.2-69.3-61.9000110.9L320 D343 S439 L499 L501L320-F492 HydrophobicContact CD1-CE1 4.03Å; L320-F492 HydrophobicContact CD1-CZ 4.09Å; D343-F492 HydrophobicContact CB-CE2 4.35Å; S439-F492 WeakPolarHBondContact OG-CD2 3.21Å; S439-F492 WeakPolarHBondContact OG-CE2 3.49Å; F492-L499 WeakPolarHBondContact CE1-O 3.3Å; F492-L501 HydrophobicContact CE2-CD2 4.29Å; F492-L501 HydrophobicContact CZ-CD2 3.75Å
493N62.4Low81.4Confident86 Ų8647.2 Ų47.246%0.4625%0.246SC..  trans-118.9110.2174-58.97.9000106.7L436 P491L436-N493 VanDerWaalsContact CD1-ND2 3.32Å; L436-N493 WeakPolarHBondContact CD1-ND2 3.38Å; L436-N493 WeakPolarHBondContact CD1-OD1 3.38Å; L436-N493 WeakPolarHBondContact CD2-OD1 3.45Å; P491-N493 PolarHBondContact O-N 2.77Å; P491-N493 PolarHBondContact O-OD1 3.32Å
494S56.3Low81.8Confident109 Ų10945.6 Ų45.676%0.76224%0.239SC*.SBendtrans78.7165.8-177.281.40000116.6P496S494-P496 VanDerWaalsContact O-CD 3.31Å; S494-P496 WeakPolarHBondContact O-CD 3.46Å; S494-P496 VanDerWaalsContact O-N 3.08Å
495V62.9Low82.1Confident86 Ų8643.8 Ų43.852%0.52124%0.236SC..SBendtrans-56.3111.8-178.6179.20000109T314T314-V495 HydrophobicContact CG2-CG1 3.74Å
496P66.3Low82.2Confident23 Ų2344.6 Ų44.615%0.14924%0.239CC..  trans-78.5136.6-165.432.5-35.3000110.5R317 L320 S494 T498R317-P496 HydrophobicContact CB-CG 4.23Å; L320-P496 HydrophobicContact CD1-CG 4.07Å; S494-P496 VanDerWaalsContact O-CD 3.31Å; S494-P496 WeakPolarHBondContact O-CD 3.46Å; S494-P496 VanDerWaalsContact O-N 3.08Å; P496-T498 WeakPolarHBondContact CB-O 3.24Å; P496-T498 PolarHBondContact O-N 3.16Å
497T71.7Confident82.2Confident99 Ų9942.8 Ų42.861%0.60723%0.227SC*.SBendtrans-69-22.117953.10000112.9R317R317-T497 PolarHBondContact NH1-O 2.98Å
498T79.2Confident81.5Confident17 Ų1743 Ų4310%0.10423%0.229CC..SBendtrans-147.4164.3176.756.60000108.6P496 R500 E584P496-T498 WeakPolarHBondContact CB-O 3.24Å; P496-T498 PolarHBondContact O-N 3.16Å; T498-R500 PolarHBondContact O-N 2.58Å; T498-E584 VanDerWaalsContact CB-OE1 3.3Å; T498-E584 WeakPolarHBondContact CB-OE1 3.23Å; T498-E584 HydrophobicContact CG2-CG 3.7Å; T498-E584 WeakPolarHBondContact CG2-OE1 3.19Å; T498-E584 PolarHBondContact OG1-OE1 3.28Å
499L82.7Confident80.5Confident4 Ų440.2 Ų40.22%0.02122%0.216CC..  trans-60.4-33.5177.9-65.4173.3000112.3T214 L230 L259 R317 L320 F492 L501T214-L499 HydrophobicContact CG2-CD1 3.69Å; L230-L499 HydrophobicContact CD1-CD2 4.41Å; L259-L499 HydrophobicContact CD2-CD2 4.13Å; R317-L499 HydrophobicContact CG-CD2 4.06Å; L320-L499 HydrophobicContact CD1-CD2 3.9Å; F492-L499 WeakPolarHBondContact CE1-O 3.3Å; L499-L501 HydrophobicContact CB-CG 4.32Å; L499-L501 PolarHBondContact O-N 3.43Å; L499-L501 VanDerWaalsContact O-N 3.09Å
500R88.5Confident79Confident52 Ų5243.2 Ų43.220%0.19623%0.232CC..  trans40.844.2-178.4-157172.2-69.6134.73.7114.1H489 T498 I502 E523 L568 E584H489-R500 PolarHBondContact NE2-O 3.42Å; T498-R500 PolarHBondContact O-N 2.58Å; R500-I502 PolarHBondContact O-N 3.31Å; R500-E523 WeakPolarHBondContact CD-OE1 3.49Å; R500-L568 HydrophobicContact CG-CD2 4.22Å; R500-E584 IonicContact CZ-OE1 3.87Å; R500-E584 IonicContact CZ-OE2 3.09Å; R500-E584 IonicContact NE-OE1 3.92Å; R500-E584 IonicContact NE-OE2 2.72Å; R500-E584 PolarHBondContact NE-OE2 3.43Å; R500-E584 IonicContact NH2-OE1 2.95Å; R500-E584 PolarHBondContact NH2-OE1 3.47Å; R500-E584 IonicContact NH2-OE2 2.57Å; R500-E584 PolarHBondContact NH2-OE2 2.63Å; R500-E584 VanDerWaalsContact NH2-OE2 3.11Å
501L92.5Very high77.4Confident13 Ų1337.1 Ų37.17%0.06822%0.215CC..  trans-85.396.8170.6-61.7176.2000108T326 T441 F492 L499 H503T326-L501 HydrophobicContact CG2-CD2 3.94Å; T441-L501 HydrophobicContact CG2-CD2 3.66Å; F492-L501 HydrophobicContact CE2-CD2 4.29Å; F492-L501 HydrophobicContact CZ-CD2 3.75Å; L499-L501 HydrophobicContact CB-CG 4.32Å; L499-L501 PolarHBondContact O-N 3.43Å; L499-L501 VanDerWaalsContact O-N 3.09Å; L501-H503 PolarHBondContact O-CE1 3.2Å; L501-H503 PolarHBondContact O-ND1 3.05Å
502I95.4Very high76.2Confident0 Ų046.5 Ų46.50%025%0.253CS..  trans-76.3129177.6-62.1-178.7000109.4T441 N461 H489 R500 G521 E523 L568T441-I502 PolarHBondContact OG1-O 2.86Å; N461-I502 VanDerWaalsContact ND2-CB 3.3Å; N461-I502 WeakPolarHBondContact ND2-CB 3.07Å; N461-I502 VanDerWaalsContact ND2-CG2 3.26Å; N461-I502 WeakPolarHBondContact ND2-CG2 3.17Å; N461-I502 PolarHBondContact ND2-O 2.91Å; H489-I502 HydrophobicContact CB-CD1 4.23Å; R500-I502 PolarHBondContact O-N 3.31Å; I502-G521 VanDerWaalsContact CG2-C 3.48Å; I502-G521 VanDerWaalsContact CG2-O 3.24Å; I502-G521 WeakPolarHBondContact CG2-O 3.49Å; I502-E523 HydrophobicContact CD1-CB 4.44Å; I502-E523 HydrophobicContact CD1-CG 3.61Å; I502-L568 CarbonylContact C-O 3.59Å; I502-L568 WeakPolarHBondContact CA-O 3.3Å
503H96.5Very high75.7Confident14 Ų1447.6 Ų47.67%0.06526%0.256CS..  trans-106.2150.4179.8-68.672.7000112.3R165 L501 G521 L568 D569R165-H503 WeakPolarHBondContact CD-CE1 3.49Å; R165-H503 VanDerWaalsContact CD-NE2 3.35Å; R165-H503 WeakPolarHBondContact CD-NE2 3.45Å; R165-H503 PolarHBondContact NE-CD2 3.17Å; R165-H503 PolarHBondContact NH1-NE2 3.33Å; L501-H503 PolarHBondContact O-CE1 3.2Å; L501-H503 PolarHBondContact O-ND1 3.05Å; H503-G521 PolarHBondContact O-N 2.83Å; H503-L568 PolarHBondContact N-O 2.89Å; H503-D569 HydrophobicContact CB-CB 4.15Å; H503-D569 WeakPolarHBondContact CB-OD1 3.4Å; H503-D569 IonicContact CG-OD1 2.78Å
504S96Very high75.5Confident7 Ų748.1 Ų48.15%0.04927%0.266CS..EExtended strand (participates in β ladder)trans-139.8144.1-179.5-41.80000108.2S442 L467 A519 S520S442-S504 PolarHBondContact OG-N 3.42Å; L467-S504 WeakPolarHBondContact CD1-OG 3.44Å; S504-A519 CarbonylContact C-O 3.6Å; S504-A519 WeakPolarHBondContact CA-O 3.44Å; S504-A519 VanDerWaalsContact CB-O 3.29Å; S504-A519 WeakPolarHBondContact CB-O 3.38Å; S504-S520 WeakPolarHBondContact OG-CB 3.49Å; S504-S520 PolarHBondContact OG-OG 2.66Å
505C94.4Very high76Confident25 Ų2543.8 Ų43.817%0.16924%0.239CC..EExtended strand (participates in β ladder)trans-132.7152.3-178.6760000111.2A518 A519C505-A518 CarbonylContact O-C 3.53Å; C505-A518 VanDerWaalsContact O-CA 3.26Å; C505-A518 WeakPolarHBondContact O-CA 3.35Å; C505-A518 WeakPolarHBondContact O-CB 3.45Å; C505-A519 PolarHBondContact N-O 3.23Å; C505-A519 PolarHBondContact O-N 3.04Å
506F91.2Very high76.8Confident17 Ų1739.7 Ų39.78%0.07521%0.214CC..EExtended strand (participates in β ladder)trans-70.5153.1161.8-71.5-74.2000110.3S444 Y446 L459 L469 A518 V532S444-F506 VanDerWaalsContact OG-CD2 3.28Å; S444-F506 WeakPolarHBondContact OG-CD2 3.43Å; Y446-F506 HydrophobicContact CD2-CB 4.39Å; L459-F506 HydrophobicContact CB-CD2 4.09Å; L459-F506 HydrophobicContact CB-CE1 4.16Å; L459-F506 HydrophobicContact CB-CE2 3.44Å; L459-F506 VanDerWaalsContact CB-CE2 3.44Å; L459-F506 HydrophobicContact CB-CZ 3.5Å; L459-F506 HydrophobicContact CG-CZ 4.5Å; L469-F506 HydrophobicContact CD1-CE1 4.12Å; L469-F506 HydrophobicContact CD1-CZ 3.99Å; F506-A518 HydrophobicContact CD1-CB 4.47Å; F506-V532 HydrophobicContact CE1-CG1 4.19Å
507A85.9Confident77.7Confident0 Ų038.7 Ų38.70%021%0.207CC..  trans-66.4145.4158.400000109.3Y147 L509 C517 I572Y147-A507 HydrophobicContact CE1-CB 3.62Å; Y147-A507 WeakPolarHBondContact OH-CB 3.39Å; A507-L509 VanDerWaalsContact C-N 3.28Å; A507-L509 HydrophobicContact CB-CG 4.29Å; A507-L509 WeakPolarHBondContact O-CD1 3.32Å; A507-L509 PolarHBondContact O-N 2.91Å; A507-C517 HydrophobicContact CB-CB 3.99Å; A507-C517 PolarHBondContact N-O 2.79Å; A507-I572 HydrophobicContact CB-CD1 3.8Å
508P75.7Confident78.7Confident18 Ų1834 Ų3412%0.11718%0.178CC..  trans-73.9-11-177.426.5-33000114.8Y446 I510 I572 S573 W574 E576Y446-P508 PolarHBondContact OH-O 3.4Å; P508-I510 PolarHBondContact O-N 2.81Å; P508-I572 HydrophobicContact CG-CG2 4.45Å; P508-S573 WeakPolarHBondContact CG-O 3.47Å; P508-W574 HydrophobicContact CB-CE3 3.73Å; P508-W574 HydrophobicContact CB-CZ3 3.92Å; P508-W574 VanDerWaalsContact CG-O 3.25Å; P508-W574 WeakPolarHBondContact CG-O 3.46Å; P508-E576 HydrophobicContact CG-CG 3.91Å
509L67.5Low79.4Confident19 Ų1933.1 Ų33.110%0.09917%0.173CC..  trans47.861.2168.8-64.8139.8000114.5Y147 Y446 W448 A507 S511 G515 E576Y147-L509 VanDerWaalsContact OH-CD2 3.26Å; Y147-L509 WeakPolarHBondContact OH-CD2 3.22Å; Y446-L509 HydrophobicContact CE1-CD1 4.18Å; W448-L509 HydrophobicContact CD2-CD1 4.44Å; W448-L509 HydrophobicContact CE3-CD1 4.3Å; W448-L509 HydrophobicContact CH2-CB 4.2Å; W448-L509 HydrophobicContact CH2-CD1 2.87Å; W448-L509 HydrophobicContact CH2-CD2 3.37Å; W448-L509 HydrophobicContact CH2-CG 3.57Å; W448-L509 HydrophobicContact CZ2-CD1 2.93Å; W448-L509 HydrophobicContact CZ2-CD2 4.3Å; W448-L509 HydrophobicContact CZ2-CG 4.11Å; W448-L509 HydrophobicContact CZ3-CB 4.16Å; W448-L509 HydrophobicContact CZ3-CD1 3.57Å; W448-L509 HydrophobicContact CZ3-CD2 3.8Å; W448-L509 HydrophobicContact CZ3-CG 4.02Å; A507-L509 VanDerWaalsContact C-N 3.28Å; A507-L509 HydrophobicContact CB-CG 4.29Å; A507-L509 WeakPolarHBondContact O-CD1 3.32Å; A507-L509 PolarHBondContact O-N 2.91Å; L509-S511 VanDerWaalsContact C-N 3.32Å; L509-G515 WeakPolarHBondContact CD2-O 3.45Å; L509-E576 WeakPolarHBondContact CA-OE1 2.96Å; L509-E576 PolarHBondContact N-OE1 3.31Å
510I57.1Low80Confident78 Ų7833 Ų3340%0.417%0.172SC..  trans-79-26.5171.4-54.8178.8000110.6P508 W574P508-I510 PolarHBondContact O-N 2.81Å; I510-W574 VanDerWaalsContact CD1-C 3.49Å; I510-W574 VanDerWaalsContact CD1-CD1 3.44Å; I510-W574 HydrophobicContact CD1-CD2 3.48Å; I510-W574 VanDerWaalsContact CD1-CD2 3.48Å; I510-W574 HydrophobicContact CD1-CE3 4.23Å; I510-W574 HydrophobicContact CD1-CG 3.61Å; I510-W574 HydrophobicContact CD1-CH2 4.41Å; I510-W574 HydrophobicContact CD1-CZ2 3.72Å; I510-W574 WeakPolarHBondContact CD1-O 3.48Å; I510-W574 HydrophobicContact CG1-CD2 4.19Å; I510-W574 HydrophobicContact CG1-CH2 4.2Å; I510-W574 HydrophobicContact CG1-CZ2 3.87Å
511S51.5Low80.4Confident36 Ų3630.5 Ų30.525%0.25216%0.163SC..SBendtrans-79.7137.8-177.457.20000110.1L509 R513 E576L509-S511 VanDerWaalsContact C-N 3.32Å; S511-R513 PolarHBondContact O-N 3.46Å; S511-R513 VanDerWaalsContact OG-CD 3.22Å; S511-R513 WeakPolarHBondContact OG-CD 3.24Å; S511-R513 WeakPolarHBondContact OG-CG 3.47Å; S511-E576 PolarHBondContact OG-OE2 3.26Å
512F54.9Low80.5Confident226 Ų22629.9 Ų29.999%0.99116%0.16SC*.  trans-67.730.5174.9-66.2-79.2000113.1
513R61.8Low80.4Confident70 Ų7031 Ų3126%0.26417%0.165SC..  trans-75.4148-175.9-70.9-180174.9162.9-14.5110.4E141 S146 S511 G515E141-R513 IonicContact OE2-CZ 3.85Å; E141-R513 IonicContact OE2-NE 3.03Å; E141-R513 IonicContact OE2-NH2 3.82Å; E141-R513 PolarHBondContact OE2-NH2 2.85Å; E141-R513 VanDerWaalsContact OE2-NH2 3.11Å; S146-R513 PolarHBondContact O-NH1 3.27Å; S146-R513 WeakPolarHBondContact OG-CD 3.45Å; S146-R513 PolarHBondContact OG-NE 3.48Å; S511-R513 PolarHBondContact O-N 3.46Å; S511-R513 VanDerWaalsContact OG-CD 3.22Å; S511-R513 WeakPolarHBondContact OG-CD 3.24Å; S511-R513 WeakPolarHBondContact OG-CG 3.47Å; R513-G515 PolarHBondContact O-N 3Å
514S58.1Low80.2Confident97 Ų9732.8 Ų32.868%0.67818%0.175SC*.SBendtrans-76.4114.8173.248.40000110.3
515G66.9Low80.1Confident18 Ų1834 Ų3419%0.18618%0.183CC..SBendtrans102.4-177.4169.200000114.7W448 L509 R513W448-G515 WeakPolarHBondContact CH2-O 3.33Å; L509-G515 WeakPolarHBondContact CD2-O 3.45Å; R513-G515 PolarHBondContact O-N 3Å
516A78.9Confident80.2Confident0 Ų033.8 Ų33.80%018%0.181CC..  trans-131.4139-16200000112.9W448 N531 V532 L533W448-A516 VanDerWaalsContact CH2-CA 3.5Å; W448-A516 HydrophobicContact CH2-CB 3.33Å; W448-A516 HydrophobicContact CZ2-CB 3.11Å; A516-N531 CarbonylContact O-C 3.52Å; A516-N531 WeakPolarHBondContact O-CA 3.22Å; A516-N531 PolarHBondContact O-OD1 3.12Å; A516-V532 HydrophobicContact CB-CB 3.95Å; A516-V532 PolarHBondContact O-N 3.1Å; A516-L533 HydrophobicContact CB-CB 3.67Å; A516-L533 HydrophobicContact CB-CD1 3.75Å; A516-L533 HydrophobicContact CB-CG 3.53Å
517C85.9Confident80.4Confident2 Ų233 Ų331%0.01418%0.177CC..EExtended strand (participates in β ladder)trans-114.5145172.8-170.40000111.3Y147 A507 Y530Y147-C517 HydrophobicContact CD1-CB 4.19Å; Y147-C517 HydrophobicContact CD2-CB 3.49Å; Y147-C517 VanDerWaalsContact CD2-CB 3.49Å; Y147-C517 HydrophobicContact CE1-CB 4.08Å; Y147-C517 HydrophobicContact CE2-CB 3.35Å; Y147-C517 HydrophobicContact CG-CB 3.91Å; A507-C517 HydrophobicContact CB-CB 3.99Å; A507-C517 PolarHBondContact N-O 2.79Å; C517-Y530 VanDerWaalsContact CA-O 3.27Å; C517-Y530 WeakPolarHBondContact CA-O 2.96Å
518A91.5Very high80.8Confident0 Ų034.2 Ų34.20%018%0.182CC..EExtended strand (participates in β ladder)trans-129.3143.1164.500000110L459 C505 F506 L529 Y530 V532L459-A518 HydrophobicContact CD1-CB 4.28Å; L459-A518 HydrophobicContact CD2-CB 3.6Å; C505-A518 CarbonylContact O-C 3.53Å; C505-A518 VanDerWaalsContact O-CA 3.26Å; C505-A518 WeakPolarHBondContact O-CA 3.35Å; C505-A518 WeakPolarHBondContact O-CB 3.45Å; F506-A518 HydrophobicContact CD1-CB 4.47Å; A518-L529 CarbonylContact O-C 3.45Å; A518-L529 WeakPolarHBondContact O-CA 3.25Å; A518-Y530 PolarHBondContact N-O 3.14Å; A518-Y530 PolarHBondContact O-N 3.39Å; A518-V532 HydrophobicContact CB-CG2 3.44Å; A518-V532 VanDerWaalsContact CB-CG2 3.44Å
519A94.5Very high81.5Confident0 Ų033.4 Ų33.40%018%0.176CC..EExtended strand (participates in β ladder)trans-104.5145.2172.200000110.2S504 C505 Y528 L529 V570 I572 L579S504-A519 CarbonylContact C-O 3.6Å; S504-A519 WeakPolarHBondContact CA-O 3.44Å; S504-A519 VanDerWaalsContact CB-O 3.29Å; S504-A519 WeakPolarHBondContact CB-O 3.38Å; C505-A519 PolarHBondContact N-O 3.23Å; C505-A519 PolarHBondContact O-N 3.04Å; A519-Y528 CarbonylContact C-O 3.6Å; A519-Y528 VanDerWaalsContact CA-O 3.3Å; A519-Y528 WeakPolarHBondContact CA-O 3.47Å; A519-L529 HydrophobicContact CB-CD2 3.79Å; A519-V570 HydrophobicContact CB-CB 4.32Å; A519-V570 HydrophobicContact CB-CG2 3.8Å; A519-V570 WeakPolarHBondContact O-CG2 3.33Å; A519-I572 HydrophobicContact CB-CD1 4.02Å; A519-I572 HydrophobicContact CB-CG1 4.33Å; A519-L579 HydrophobicContact CB-CD1 3.97Å
520S96.3Very high82.6Confident0 Ų032.5 Ų32.50%017%0.172CC..EExtended strand (participates in β ladder)trans-139.4139171-168.30000111.3S504 V527 Y528S504-S520 WeakPolarHBondContact OG-CB 3.49Å; S504-S520 PolarHBondContact OG-OG 2.66Å; S520-V527 WeakPolarHBondContact O-CA 3.44Å; S520-Y528 PolarHBondContact N-O 3.31Å; S520-Y528 PolarHBondContact O-N 3.03Å
521G95.4Very high83.9Confident0 Ų030.1 Ų30.10%016%0.16CC..EExtended strand (participates in β ladder)trans-69.7169.7157.400000111.4I502 H503I502-G521 VanDerWaalsContact CG2-C 3.48Å; I502-G521 VanDerWaalsContact CG2-O 3.24Å; I502-G521 WeakPolarHBondContact CG2-O 3.49Å; H503-G521 PolarHBondContact O-N 2.83Å
522S94.9Very high85.4Confident0 Ų028.6 Ų28.60%015%0.149CC..  trans-155.3153.3-179.5176.20000111.1H488 D524 C525 N526 V567H488-S522 WeakPolarHBondContact CB-OG 3.31Å; H488-S522 PolarHBondContact N-OG 3.41Å; H488-S522 PolarHBondContact O-OG 3.1Å; S522-D524 WeakPolarHBondContact CB-OD1 3.41Å; S522-D524 PolarHBondContact O-N 2.74Å; S522-D524 VanDerWaalsContact OG-CG 3.29Å; S522-D524 PolarHBondContact OG-OD1 2.9Å; S522-C525 PolarHBondContact O-N 3.38Å; S522-N526 PolarHBondContact N-O 3.48Å; S522-V567 PolarHBondContact N-O 2.66Å; S522-V567 PolarHBondContact O-N 2.92Å
523E93.1Very high86.4Confident25 Ų2519.9 Ų19.912%0.11711%0.113CC..THydrogen-bonded Turntrans-67.5-20.3178.6-71.3-168.8177.600113.5H488 H489 R490 R500 I502 C525H488-E523 VanDerWaalsContact O-CB 3.31Å; H488-E523 WeakPolarHBondContact O-CB 3.47Å; H488-E523 WeakPolarHBondContact O-CG 3.11Å; H488-E523 PolarHBondContact O-N 2.99Å; H489-E523 IonicContact CD2-OE1 3.27Å; H489-E523 PolarHBondContact CD2-OE1 3.45Å; R490-E523 IonicContact CZ-OE2 3.28Å; R490-E523 PolarHBondContact N-OE1 3.27Å; R490-E523 VanDerWaalsContact N-OE1 3.08Å; R490-E523 PolarHBondContact N-OE2 2.98Å; R490-E523 IonicContact NE-OE2 3.6Å; R490-E523 PolarHBondContact NE-OE2 3.06Å; R490-E523 IonicContact NH2-OE2 3.68Å; R490-E523 PolarHBondContact NH2-OE2 3.34Å; R500-E523 WeakPolarHBondContact CD-OE1 3.49Å; I502-E523 HydrophobicContact CD1-CB 4.44Å; I502-E523 HydrophobicContact CD1-CG 3.61Å; E523-C525 PolarHBondContact O-N 3.31Å
524D92.7Very high86.5Confident50 Ų5022 Ų2227%0.26712%0.12SC..THydrogen-bonded Turntrans-80.313.917873.2-20.6000113.6H488 S522 N526 Y528H488-D524 HydrophobicContact CB-CB 4.31Å; H488-D524 IonicContact CD2-OD2 2.88Å; S522-D524 WeakPolarHBondContact CB-OD1 3.41Å; S522-D524 PolarHBondContact O-N 2.74Å; S522-D524 VanDerWaalsContact OG-CG 3.29Å; S522-D524 PolarHBondContact OG-OD1 2.9Å; D524-N526 VanDerWaalsContact CG-ND2 3.27Å; D524-N526 PolarHBondContact O-N 3.43Å; D524-N526 WeakPolarHBondContact OD1-CB 3.3Å; D524-N526 PolarHBondContact OD1-N 3.27Å; D524-N526 PolarHBondContact OD2-ND2 3.18Å; D524-Y528 PolarHBondContact OD2-OH 3.26Å
525C94.9Very high86.1Confident32 Ų3221 Ų2122%0.21611%0.114CC..SBendtrans70.29.9179.7-46.10000115S522 E523 H563 A565S522-C525 PolarHBondContact O-N 3.38Å; E523-C525 PolarHBondContact O-N 3.31Å; C525-H563 HydrophobicContact CB-CB 4.44Å; C525-H563 WeakPolarHBondContact O-CB 3.43Å; C525-A565 WeakPolarHBondContact CA-O 3.4Å; C525-A565 WeakPolarHBondContact CB-O 3.5Å; C525-A565 VanDerWaalsContact SG-CA 3.58Å; C525-A565 PolarHBondContact SG-N 3.34Å; C525-A565 VanDerWaalsContact SG-N 3.43Å; C525-A565 PolarHBondContact SG-O 3.29Å
526N95.3Very high85.2Confident22 Ų2228.2 Ų28.212%0.11814%0.136CC..EExtended strand (participates in β ladder)trans-100.9157.1179.3-62.5-45.4000112.1S522 D524 Y528 I559 Q561S522-N526 PolarHBondContact N-O 3.48Å; D524-N526 VanDerWaalsContact CG-ND2 3.27Å; D524-N526 PolarHBondContact O-N 3.43Å; D524-N526 WeakPolarHBondContact OD1-CB 3.3Å; D524-N526 PolarHBondContact OD1-N 3.27Å; D524-N526 PolarHBondContact OD2-ND2 3.18Å; N526-Y528 HydrophobicContact CB-CD2 4.31Å; N526-Y528 HydrophobicContact CB-CE2 3.75Å; N526-I559 HydrophobicContact CB-CG2 3.76Å; N526-Q561 WeakPolarHBondContact OD1-CG 3.49Å; N526-Q561 PolarHBondContact OD1-NE2 3.47Å
527V95.6Very high83.2Confident0 Ų034 Ų340%017%0.166CC..EExtended strand (participates in β ladder)trans-107.5127.4165.2177.30000108.2S520 I559 L560 V567 V570 L579S520-V527 WeakPolarHBondContact O-CA 3.44Å; V527-I559 CarbonylContact O-C 3.56Å; V527-I559 WeakPolarHBondContact O-CA 3.48Å; V527-L560 HydrophobicContact CB-CB 4.08Å; V527-L560 HydrophobicContact CB-CD1 4.39Å; V527-L560 HydrophobicContact CB-CG 4.45Å; V527-L560 HydrophobicContact CG1-CD1 4.21Å; V527-L560 PolarHBondContact N-O 3.26Å; V527-L560 PolarHBondContact O-N 2.77Å; V527-V567 HydrophobicContact CG2-CG1 4.06Å; V527-V567 HydrophobicContact CG2-CG2 4.26Å; V527-V570 HydrophobicContact CG1-CG1 3.98Å; V527-V570 HydrophobicContact CG2-CG1 4.19Å; V527-L579 HydrophobicContact CG1-CD1 4.4Å; V527-L579 HydrophobicContact CG1-CD2 4.15Å
528Y93.5Very high81Confident26 Ų2636.4 Ų36.410%0.10219%0.186CC..EExtended strand (participates in β ladder)trans-105.5137179.4-71-93.5000111A519 S520 D524 N526 Y530 V556 I559A519-Y528 CarbonylContact C-O 3.6Å; A519-Y528 VanDerWaalsContact CA-O 3.3Å; A519-Y528 WeakPolarHBondContact CA-O 3.47Å; S520-Y528 PolarHBondContact N-O 3.31Å; S520-Y528 PolarHBondContact O-N 3.03Å; D524-Y528 PolarHBondContact OD2-OH 3.26Å; N526-Y528 HydrophobicContact CB-CD2 4.31Å; N526-Y528 HydrophobicContact CB-CE2 3.75Å; Y528-Y530 VanDerWaalsContact CB-CZ 3.43Å; Y528-Y530 VanDerWaalsContact CB-OH 3.25Å; Y528-Y530 WeakPolarHBondContact CB-OH 3.45Å; Y528-Y530 HydrophobicContact CG-CE2 4.39Å; Y528-Y530 AromaticContact CG-CZ 3.98Å; Y528-V556 HydrophobicContact CD1-CG1 4.17Å; Y528-V556 HydrophobicContact CD1-CG2 4.3Å; Y528-I559 HydrophobicContact CD1-CD1 4.15Å; Y528-I559 HydrophobicContact CD1-CG1 3.79Å; Y528-I559 HydrophobicContact CE1-CD1 3.56Å; Y528-I559 HydrophobicContact CE1-CG1 3.71Å; Y528-I559 HydrophobicContact CE1-CG2 4.28Å
529L92Very high78.5Confident0 Ų041 Ų410%021%0.211CC..EExtended strand (participates in β ladder)trans-110.3127.6168.7-68.2163.3000108.7F149 A518 A519 V557 T558 L560 L579F149-L529 HydrophobicContact CB-CD1 4.41Å; F149-L529 HydrophobicContact CD2-CD1 3.68Å; F149-L529 HydrophobicContact CD2-CD2 4.37Å; F149-L529 HydrophobicContact CE2-CD2 4.49Å; A518-L529 CarbonylContact O-C 3.45Å; A518-L529 WeakPolarHBondContact O-CA 3.25Å; A519-L529 HydrophobicContact CB-CD2 3.79Å; L529-V557 HydrophobicContact CB-CB 4.42Å; L529-V557 WeakPolarHBondContact O-CB 2.87Å; L529-V557 PolarHBondContact O-N 3.16Å; L529-T558 PolarHBondContact N-O 3.1Å; L529-T558 PolarHBondContact O-N 3.08Å; L529-L560 HydrophobicContact CD1-CD1 4.38Å; L529-L560 HydrophobicContact CD1-CG 4.48Å; L529-L579 HydrophobicContact CD2-CD1 3.8Å
530Y89.4Confident75.6Confident0 Ų044.4 Ų44.40%024%0.24CC..EExtended strand (participates in β ladder)trans-116.6142.8-178.1-58.9-82.9000111L467 F485 P486 V487 C517 A518 Y528 G555 V556L467-Y530 HydrophobicContact CD2-CD2 3.59Å; L467-Y530 HydrophobicContact CD2-CE2 3.67Å; L467-Y530 HydrophobicContact CD2-CG 4.4Å; F485-Y530 HydrophobicContact CB-CD1 3.66Å; F485-Y530 HydrophobicContact CB-CE1 3.54Å; F485-Y530 HydrophobicContact CB-CG 4.23Å; F485-Y530 AromaticContact CD1-CD1 3.5Å; F485-Y530 HydrophobicContact CD1-CD1 3.5Å; F485-Y530 VanDerWaalsContact CD1-CD1 3.5Å; F485-Y530 HydrophobicContact CD1-CE1 4.22Å; F485-Y530 AromaticContact CD1-CG 3.97Å; F485-Y530 HydrophobicContact CD1-CG 3.97Å; F485-Y530 HydrophobicContact CE1-CD1 4.35Å; F485-Y530 AromaticContact CG-CD1 3.77Å; F485-Y530 HydrophobicContact CG-CD1 3.77Å; F485-Y530 HydrophobicContact CG-CE1 4.19Å; F485-Y530 HydrophobicContact CG-CG 4.08Å; P486-Y530 PolarHBondContact O-OH 3.49Å; V487-Y530 HydrophobicContact CG2-CE2 4.19Å; V487-Y530 WeakPolarHBondContact CG2-OH 3.36Å; C517-Y530 VanDerWaalsContact CA-O 3.27Å; C517-Y530 WeakPolarHBondContact CA-O 2.96Å; A518-Y530 PolarHBondContact N-O 3.14Å; A518-Y530 PolarHBondContact O-N 3.39Å; Y528-Y530 VanDerWaalsContact CB-CZ 3.43Å; Y528-Y530 VanDerWaalsContact CB-OH 3.25Å; Y528-Y530 WeakPolarHBondContact CB-OH 3.45Å; Y528-Y530 HydrophobicContact CG-CE2 4.39Å; Y528-Y530 AromaticContact CG-CZ 3.98Å; Y530-G555 WeakPolarHBondContact CA-O 3.39Å; Y530-V556 HydrophobicContact CD1-CG2 3.84Å; Y530-V556 HydrophobicContact CE1-CG2 3.47Å; Y530-V556 VanDerWaalsContact CE1-CG2 3.47Å
531N85.5Confident72.6Confident29 Ų2952.5 Ų52.516%0.15528%0.277CS..EExtended strand (participates in β ladder)trans-86.6114.2164.3178.7-1.4000108.5L143 A516 L533 G555 V557L143-N531 HydrophobicContact CD1-CB 4.29Å; L143-N531 VanDerWaalsContact CD1-ND2 3.31Å; L143-N531 WeakPolarHBondContact CD1-ND2 3.17Å; L143-N531 WeakPolarHBondContact CD1-OD1 3.22Å; A516-N531 CarbonylContact O-C 3.52Å; A516-N531 WeakPolarHBondContact O-CA 3.22Å; A516-N531 PolarHBondContact O-OD1 3.12Å; N531-L533 PolarHBondContact OD1-N 2.67Å; N531-L533 PolarHBondContact OD1-O 3.49Å; N531-G555 PolarHBondContact N-O 3.12Å; N531-V557 HydrophobicContact CB-CG2 3.62Å
532V83Confident69.9Low3 Ų356.5 Ų56.52%0.01830%0.302CS..  trans-97.6-28.2-167.3-166.70000112.5L469 F485 F506 A516 A518L469-V532 HydrophobicContact CB-CG1 4.23Å; L469-V532 HydrophobicContact CD1-CG1 3.34Å; L469-V532 HydrophobicContact CD2-CG1 3.36Å; L469-V532 WeakPolarHBondContact CD2-O 3.38Å; L469-V532 HydrophobicContact CG-CG1 3.78Å; F485-V532 HydrophobicContact CE2-CG1 4.38Å; F485-V532 HydrophobicContact CZ-CG1 4.36Å; F506-V532 HydrophobicContact CE1-CG1 4.19Å; A516-V532 HydrophobicContact CB-CB 3.95Å; A516-V532 PolarHBondContact O-N 3.1Å; A518-V532 HydrophobicContact CB-CG2 3.44Å; A518-V532 VanDerWaalsContact CB-CG2 3.44Å
533L75.2Confident67Low44 Ų4466.7 Ų66.723%0.2334%0.34CS..  trans-123.785178.5-64.2-179.6000108.2W448 Y457 L469 A516 N531W448-L533 HydrophobicContact CD2-CD1 4.14Å; W448-L533 HydrophobicContact CG-CD1 4.47Å; W448-L533 HydrophobicContact CH2-CD1 4.29Å; W448-L533 HydrophobicContact CZ2-CD1 3.89Å; Y457-L533 HydrophobicContact CE1-CD2 3.87Å; Y457-L533 HydrophobicContact CE2-CD1 4.46Å; Y457-L533 HydrophobicContact CE2-CD2 4.16Å; L469-L533 HydrophobicContact CD2-CD2 4.49Å; A516-L533 HydrophobicContact CB-CB 3.67Å; A516-L533 HydrophobicContact CB-CD1 3.75Å; A516-L533 HydrophobicContact CB-CG 3.53Å; N531-L533 PolarHBondContact OD1-N 2.67Å; N531-L533 PolarHBondContact OD1-O 3.49Å
534R63.4Low64.1Low113 Ų11373.2 Ų73.243%0.42638%0.376SS..  trans-68.7131.6166.2-72.1-173179.6-168.6-0.4108.4R536 T552R534-R536 PolarHBondContact O-N 3.39Å; R534-T552 PolarHBondContact NH2-O 3.36Å; R534-T552 VanDerWaalsContact NH2-O 3.17Å
535S50.5Low61.2Low78 Ų7874.3 Ų74.355%0.54539%0.388SS..  trans-56.1115.2170.7178.90000108.4N537 A538S535-N537 PolarHBondContact O-N 3.28Å; S535-A538 PolarHBondContact O-N 2.99Å; S535-A538 VanDerWaalsContact O-N 3.08Å
536R48.5Very low58.2Low169 Ų16978.8 Ų78.864%0.63842%0.419SS*.THydrogen-bonded Turntrans-56.4-14.9177.8-73.5-178.8175.4173.8-0.5112.7E482 R534E482-R536 IonicContact OE1-NH2 3.14Å; E482-R536 IonicContact OE2-NH2 3.28Å; E482-R536 PolarHBondContact OE2-NH2 2.98Å; R534-R536 PolarHBondContact O-N 3.39Å
537N35.5Very low55.1Low120 Ų12082.3 Ų82.364%0.64245%0.445SS*.THydrogen-bonded Turntrans-87.3-17.1-177.9-61.6-7.6000113.6S535 D539 A540S535-N537 PolarHBondContact O-N 3.28Å; N537-D539 VanDerWaalsContact C-N 3.29Å; N537-D539 PolarHBondContact O-N 3.41Å; N537-A540 PolarHBondContact O-N 3.38Å
538A41Very low51.8Low53 Ų5388.2 Ų88.244%0.43848%0.484SS..Hα-helixtrans-69.2-27.4-179.300000113S535 A540 T542S535-A538 PolarHBondContact O-N 2.99Å; S535-A538 VanDerWaalsContact O-N 3.08Å; A538-A540 VanDerWaalsContact C-N 3.32Å; A538-A540 PolarHBondContact O-N 2.86Å; A538-T542 WeakPolarHBondContact O-CG2 3.43Å; A538-T542 PolarHBondContact O-OG1 2.85Å
539D38Very low48.7Very low96 Ų9694.1 Ų94.151%0.51352%0.517SS..Hα-helixtrans-81-10.3179.8-64.5-21.4000113.1N537N537-D539 VanDerWaalsContact C-N 3.29Å; N537-D539 PolarHBondContact O-N 3.41Å
540A34Very low45.8Very low73 Ų73104.1 Ų104.160%0.60356%0.561SS**Hα-helixtrans-87.6-3517800000112.5N537 A538N537-A540 PolarHBondContact O-N 3.38Å; A538-A540 VanDerWaalsContact C-N 3.32Å; A538-A540 PolarHBondContact O-N 2.86Å
541E34.3Very low43.2Very low170 Ų170112.6 Ų112.679%0.79460%0.6SS**Hα-helixtrans-89-20.2-178.3-68.7-178169.300113.4
542T37.3Very low41Very low83 Ų83115.2 Ų115.251%0.50962%0.617SS.*G310 helixtrans-87.1-3.9179.847.90000114.5A538 N544A538-T542 WeakPolarHBondContact O-CG2 3.43Å; A538-T542 PolarHBondContact O-OG1 2.85Å; T542-N544 PolarHBondContact O-N 3.1Å
543R34Very low39.5Very low215 Ų215119.5 Ų119.581%0.81165%0.648SS**G310 helixtrans-70.1-11.9176.1-77.7-179.7-178.5-170-0.7114.4
544N33.4Very low39.1Very low161 Ų161119 Ų11986%0.86165%0.646SS**G310 helixtrans-110.26.4-178-70.5-13000114.2T542T542-N544 PolarHBondContact O-N 3.1Å
545S31.9Very low39.8Very low74 Ų74113.7 Ų113.752%0.51763%0.627SS.*  trans-117.9108.2174.758.80000111.6S547S545-S547 PolarHBondContact O-N 3.17Å
546S30.6Very low41.4Very low125 Ų125111.3 Ų111.387%0.87461%0.609SS**  trans-71.272.3173.457.80000111.2
547S29.9Very low43.2Very low96 Ų96105.3 Ų105.367%0.67159%0.591SS**  trans-133.1113.2169.4-89.80000110S545 N549S545-S547 PolarHBondContact O-N 3.17Å; S547-N549 VanDerWaalsContact C-N 3.25Å; S547-N549 PolarHBondContact O-N 3.44Å
548P27.2Very low45.6Very low124 Ų124101.6 Ų101.681%0.80557%0.573SS**  trans-83.368.3-174.536.4-34000109.9K550P548-K550 PolarHBondContact O-N 3.4Å; P548-K550 VanDerWaalsContact O-N 3.16Å
549N27.7Very low48Very low151 Ų151102.7 Ų102.781%0.80757%0.571SS**  trans-81.896.1166.2-88.7-5.7000108.9S547 Q551S547-N549 VanDerWaalsContact C-N 3.25Å; S547-N549 PolarHBondContact O-N 3.44Å; N549-Q551 PolarHBondContact O-N 3.15Å
550K31.7Very low50.6Low210 Ų21098.6 Ų98.691%0.91355%0.548SS*.  trans-53.175.5167.7-79.7174.5168.71750111.4P548P548-K550 PolarHBondContact O-N 3.4Å; P548-K550 VanDerWaalsContact O-N 3.16Å
551Q34.9Very low53.4Low177 Ų177101.8 Ų101.883%0.82755%0.551SS**  trans-92.2119.5157.7-98.1167.1-5.900108.1N549N549-Q551 PolarHBondContact O-N 3.15Å
552T39.1Very low56Low84 Ų8495.5 Ų95.552%0.51553%0.532SS..  trans-53.7133.4-163.748.20000112.4R534 T554R534-T552 PolarHBondContact NH2-O 3.36Å; R534-T552 VanDerWaalsContact NH2-O 3.17Å; T552-T554 PolarHBondContact O-N 3.24Å; T552-T554 PolarHBondContact OG1-OG1 2.88Å
553S51.7Low58.7Low94 Ų9492.2 Ų92.266%0.65751%0.51SS*.THydrogen-bonded Turntrans-60.7-417653.90000114
554T66.2Low61.5Low33 Ų3384 Ų8420%0.20249%0.485CS..THydrogen-bonded Turntrans-85.9-11.8-173.360.50000113.9F485 P486 T552 V556F485-T554 WeakPolarHBondContact CD1-O 3.33Å; P486-T554 HydrophobicContact CG-CG2 4.39Å; T552-T554 PolarHBondContact O-N 3.24Å; T552-T554 PolarHBondContact OG1-OG1 2.88Å; T554-V556 PolarHBondContact O-N 3.45Å; T554-V556 WeakPolarHBondContact OG1-CG2 3.41Å; T554-V556 PolarHBondContact OG1-N 3.1Å
555G78.3Confident64.4Low2 Ų276.6 Ų76.62%0.02145%0.446CS..  trans72.5-0.8-175.200000114.6Y530 N531 V557Y530-G555 WeakPolarHBondContact CA-O 3.39Å; N531-G555 PolarHBondContact N-O 3.12Å; G555-V557 PolarHBondContact O-N 2.57Å
556V84.8Confident67.4Low28 Ų2874.2 Ų74.217%0.1743%0.428CS..EExtended strand (participates in β ladder)trans-66126.2175.2179.20000109.1Y528 Y530 T554 I559Y528-V556 HydrophobicContact CD1-CG1 4.17Å; Y528-V556 HydrophobicContact CD1-CG2 4.3Å; Y530-V556 HydrophobicContact CD1-CG2 3.84Å; Y530-V556 HydrophobicContact CE1-CG2 3.47Å; Y530-V556 VanDerWaalsContact CE1-CG2 3.47Å; T554-V556 PolarHBondContact O-N 3.45Å; T554-V556 WeakPolarHBondContact OG1-CG2 3.41Å; T554-V556 PolarHBondContact OG1-N 3.1Å; V556-I559 HydrophobicContact CG1-CD1 4.4Å; V556-I559 HydrophobicContact CG1-CG1 3.86Å
557V84.8Confident70.6Confident43 Ų4368.2 Ų68.226%0.26139%0.386SS..EExtended strand (participates in β ladder)trans-89.5-55.7176.81760000109.5L529 N531 G555L529-V557 HydrophobicContact CB-CB 4.42Å; L529-V557 WeakPolarHBondContact O-CB 2.87Å; L529-V557 PolarHBondContact O-N 3.16Å; N531-V557 HydrophobicContact CB-CG2 3.62Å; G555-V557 PolarHBondContact O-N 2.57Å
558T87.4Confident73.8Confident42 Ų4263.7 Ų63.726%0.25836%0.355SS..EExtended strand (participates in β ladder)trans-148.7151.6-175.3-58.70000109.8L529 L560L529-T558 PolarHBondContact N-O 3.1Å; L529-T558 PolarHBondContact O-N 3.08Å; T558-L560 HydrophobicContact CG2-CD2 3.89Å
559I91.4Very high77.2Confident76 Ų7658.2 Ų58.239%0.3932%0.318SS..EExtended strand (participates in β ladder)trans-118.5124.6172.4-53.8176.9000107.6N526 V527 Y528 V556 Q561N526-I559 HydrophobicContact CB-CG2 3.76Å; V527-I559 CarbonylContact O-C 3.56Å; V527-I559 WeakPolarHBondContact O-CA 3.48Å; Y528-I559 HydrophobicContact CD1-CD1 4.15Å; Y528-I559 HydrophobicContact CD1-CG1 3.79Å; Y528-I559 HydrophobicContact CE1-CD1 3.56Å; Y528-I559 HydrophobicContact CE1-CG1 3.71Å; Y528-I559 HydrophobicContact CE1-CG2 4.28Å; V556-I559 HydrophobicContact CG1-CD1 4.4Å; V556-I559 HydrophobicContact CG1-CG1 3.86Å; I559-Q561 HydrophobicContact CG2-CG 4.16Å
560L92.2Very high80.5Confident9 Ų951 Ų515%0.04728%0.28CS..EExtended strand (participates in β ladder)trans-98.9126174.3-42.9174000109F149 V527 L529 T558 L579 W591F149-L560 HydrophobicContact CB-CD1 4.04Å; F149-L560 HydrophobicContact CB-CD2 4.19Å; F149-L560 WeakPolarHBondContact O-CD2 3.46Å; V527-L560 HydrophobicContact CB-CB 4.08Å; V527-L560 HydrophobicContact CB-CD1 4.39Å; V527-L560 HydrophobicContact CB-CG 4.45Å; V527-L560 HydrophobicContact CG1-CD1 4.21Å; V527-L560 PolarHBondContact N-O 3.26Å; V527-L560 PolarHBondContact O-N 2.77Å; L529-L560 HydrophobicContact CD1-CD1 4.38Å; L529-L560 HydrophobicContact CD1-CG 4.48Å; T558-L560 HydrophobicContact CG2-CD2 3.89Å; L560-L579 HydrophobicContact CD1-CD1 4.31Å; L560-L579 HydrophobicContact CD1-CD2 4.29Å; L560-W591 HydrophobicContact CB-CD2 4.2Å; L560-W591 HydrophobicContact CB-CE3 4.03Å; L560-W591 HydrophobicContact CB-CH2 3.83Å; L560-W591 HydrophobicContact CB-CZ2 3.99Å; L560-W591 HydrophobicContact CB-CZ3 3.85Å; L560-W591 HydrophobicContact CD1-CB 4.3Å; L560-W591 HydrophobicContact CD1-CD2 3.78Å; L560-W591 HydrophobicContact CD1-CE3 4.16Å; L560-W591 HydrophobicContact CD1-CG 3.84Å; L560-W591 HydrophobicContact CG-CE3 4.49Å
561Q92.2Very high83.6Confident140 Ų14041.7 Ų41.765%0.65424%0.242SC*.EExtended strand (participates in β ladder)trans-117129.7-176.9-50.6-168.3-64.300109.4N526 I559 W591N526-Q561 WeakPolarHBondContact OD1-CG 3.49Å; N526-Q561 PolarHBondContact OD1-NE2 3.47Å; I559-Q561 HydrophobicContact CG2-CG 4.16Å; Q561-W591 WeakPolarHBondContact O-CH2 3.45Å
562G89.1Confident86.4Confident38 Ų3833.9 Ų33.939%0.39221%0.206SC..  trans175.2-26.1-179.500000114.7
563H93.7Very high88.9Confident14 Ų1429.9 Ų29.97%0.06518%0.181CC..  trans-72157171.7-73.9-78.9000111.6C525 V567 S581 D583 S587C525-H563 HydrophobicContact CB-CB 4.44Å; C525-H563 WeakPolarHBondContact O-CB 3.43Å; H563-V567 HydrophobicContact CB-CG2 3.82Å; H563-S581 PolarHBondContact CD2-OG 3.02Å; H563-S581 PolarHBondContact CE1-O 2.96Å; H563-S581 WeakPolarHBondContact NE2-CB 3.25Å; H563-S581 PolarHBondContact NE2-O 3.17Å; H563-S581 PolarHBondContact NE2-OG 3Å; H563-D583 HydrophobicContact CB-CB 4.32Å; H563-D583 IonicContact CE1-OD2 3.85Å; H563-D583 IonicContact CG-OD2 3.5Å; H563-D583 WeakPolarHBondContact ND1-CB 3.36Å; H563-D583 VanDerWaalsContact ND1-CG 3.32Å; H563-D583 IonicContact ND1-OD2 3.06Å; H563-D583 PolarHBondContact ND1-OD2 3.35Å; H563-S587 PolarHBondContact CE1-O 3.07Å; H563-S587 VanDerWaalsContact CE1-O 3.31Å
564T93.6Very high90.5Very high44 Ų4430.2 Ų30.227%0.2717%0.168SC..SBendtrans-125.318.8-178.9620000112I22 K585I22-T564 VanDerWaalsContact CD1-OG1 3.31Å; I22-T564 WeakPolarHBondContact CD1-OG1 3.49Å; I22-T564 WeakPolarHBondContact CG1-OG1 3.32Å; I22-T564 HydrophobicContact CG2-CG2 3.53Å; I22-T564 WeakPolarHBondContact CG2-OG1 3.31Å; T564-K585 PolarHBondContact O-NZ 3.46Å
565A94.2Very high91.3Very high5 Ų531.5 Ų31.54%0.04117%0.174CC..SBendtrans-154.5162.2177.700000108.2C525 V567 D583 E584 K585C525-A565 WeakPolarHBondContact CA-O 3.4Å; C525-A565 WeakPolarHBondContact CB-O 3.5Å; C525-A565 VanDerWaalsContact SG-CA 3.58Å; C525-A565 PolarHBondContact SG-N 3.34Å; C525-A565 VanDerWaalsContact SG-N 3.43Å; C525-A565 PolarHBondContact SG-O 3.29Å; A565-V567 PolarHBondContact O-N 3.25Å; A565-D583 HydrophobicContact CB-CB 4.09Å; A565-E584 HydrophobicContact CB-CB 4.25Å; A565-K585 HydrophobicContact CB-CB 4.08Å; A565-K585 HydrophobicContact CB-CD 3.82Å; A565-K585 HydrophobicContact CB-CG 3.65Å
566P95.6Very high91.7Very high23 Ų2331.6 Ų31.615%0.14917%0.174CC..  trans-47.6130.6174.2-3440.9000112.4D583 E584P566-D583 VanDerWaalsContact O-CA 3.25Å; P566-D583 WeakPolarHBondContact O-CA 3.14Å; P566-D583 VanDerWaalsContact O-CB 3.32Å; P566-D583 WeakPolarHBondContact O-CB 3.28Å; P566-E584 HydrophobicContact CB-CB 4.41Å; P566-E584 VanDerWaalsContact CG-OE2 3.27Å; P566-E584 WeakPolarHBondContact CG-OE2 3.45Å; P566-E584 PolarHBondContact O-N 2.95Å
567V97.4Very high91.8Very high0 Ų032.1 Ų32.10%018%0.176CC..EExtended strand (participates in β ladder)trans-83.5117.3177.1-177.30000108.3S522 V527 H563 A565 V570 A582S522-V567 PolarHBondContact N-O 2.66Å; S522-V567 PolarHBondContact O-N 2.92Å; V527-V567 HydrophobicContact CG2-CG1 4.06Å; V527-V567 HydrophobicContact CG2-CG2 4.26Å; H563-V567 HydrophobicContact CB-CG2 3.82Å; A565-V567 PolarHBondContact O-N 3.25Å; V567-V570 HydrophobicContact CG1-CG1 4.03Å; V567-A582 CarbonylContact C-O 3.51Å; V567-A582 WeakPolarHBondContact CA-O 3.26Å; V567-A582 WeakPolarHBondContact CG1-O 3.14Å
568L97Very high92.1Very high1 Ų130.6 Ų30.61%0.00517%0.166CC..EExtended strand (participates in β ladder)trans-91.7-35-173.2-61.1-176.1000112.9A162 R500 I502 H503 A582 E584A162-L568 HydrophobicContact CB-CD1 3.83Å; R500-L568 HydrophobicContact CG-CD2 4.22Å; I502-L568 CarbonylContact C-O 3.59Å; I502-L568 WeakPolarHBondContact CA-O 3.3Å; H503-L568 PolarHBondContact N-O 2.89Å; L568-A582 PolarHBondContact N-O 2.92Å; L568-E584 HydrophobicContact CD1-CB 4.21Å; L568-E584 HydrophobicContact CG-CB 4.37Å
569D97.9Very high92.4Very high8 Ų828.6 Ų28.64%0.04315%0.153CC..EExtended strand (participates in β ladder)trans-145.8154.8179.8-159.93000111.6R165 L166 H503 S581 A582R165-D569 WeakPolarHBondContact CA-OD2 3.34Å; R165-D569 VanDerWaalsContact CD-OD2 3.28Å; R165-D569 WeakPolarHBondContact CD-OD2 3.1Å; R165-D569 IonicContact NE-OD2 3.85Å; R165-D569 PolarHBondContact NE-OD2 2.77Å; L166-D569 HydrophobicContact CD2-CB 4.06Å; L166-D569 WeakPolarHBondContact CD2-O 3.17Å; L166-D569 HydrophobicContact CG-CB 3.94Å; L166-D569 PolarHBondContact N-OD2 3.14Å; H503-D569 HydrophobicContact CB-CB 4.15Å; H503-D569 WeakPolarHBondContact CB-OD1 3.4Å; H503-D569 IonicContact CG-OD1 2.78Å; D569-S581 WeakPolarHBondContact O-CA 3.41Å; D569-A582 PolarHBondContact N-O 3.28Å; D569-A582 PolarHBondContact O-N 3.41Å
570V97.5Very high92.7Very high1 Ų125 Ų251%0.00614%0.135CC..EExtended strand (participates in β ladder)trans-141.4140.9177-62.80000109.7A519 V527 V567 A580A519-V570 HydrophobicContact CB-CB 4.32Å; A519-V570 HydrophobicContact CB-CG2 3.8Å; A519-V570 WeakPolarHBondContact O-CG2 3.33Å; V527-V570 HydrophobicContact CG1-CG1 3.98Å; V527-V570 HydrophobicContact CG2-CG1 4.19Å; V567-V570 HydrophobicContact CG1-CG1 4.03Å; V570-A580 CarbonylContact C-O 3.59Å; V570-A580 VanDerWaalsContact CA-O 3.25Å; V570-A580 WeakPolarHBondContact CA-O 3.5Å
571A96.4Very high92.9Very high13 Ų1324.5 Ų24.511%0.10713%0.133CC..EExtended strand (participates in β ladder)trans-139.9141.4169.200000110.2L166 F168 L579 A580L166-A571 HydrophobicContact CD1-CB 3.21Å; L166-A571 VanDerWaalsContact CD1-N 3.27Å; F168-A571 HydrophobicContact CD2-CB 3.82Å; F168-A571 HydrophobicContact CE2-CB 4.23Å; A571-L579 CarbonylContact O-C 3.51Å; A571-L579 WeakPolarHBondContact O-CA 3.42Å; A571-A580 PolarHBondContact N-O 3.38Å; A571-A580 PolarHBondContact O-N 3.2Å
572I93.4Very high93.2Very high14 Ų1417.9 Ų17.97%0.07210%0.101CC..EExtended strand (participates in β ladder)trans-96.8133.9171.2-63.5170.4000107.3F149 A507 P508 A519 E576 L579F149-I572 HydrophobicContact CZ-CG2 4.21Å; A507-I572 HydrophobicContact CB-CD1 3.8Å; P508-I572 HydrophobicContact CG-CG2 4.45Å; A519-I572 HydrophobicContact CB-CD1 4.02Å; A519-I572 HydrophobicContact CB-CG1 4.33Å; I572-E576 HydrophobicContact CG2-CB 4.5Å; I572-L579 HydrophobicContact CG1-CD1 3.99Å; I572-L579 HydrophobicContact CG1-CG 4.2Å
573S92Very high93.6Very high0 Ų016.1 Ų16.10%08%0.083CC..  trans-63.4153.7176.467.90000110.5S173 P508 D575 E576 N577 M578S173-S573 WeakPolarHBondContact OG-CB 3.5Å; P508-S573 WeakPolarHBondContact CG-O 3.47Å; S573-D575 VanDerWaalsContact C-N 3.32Å; S573-D575 WeakPolarHBondContact CB-OD1 3.26Å; S573-D575 PolarHBondContact O-N 3.15Å; S573-D575 PolarHBondContact OG-OD1 3.02Å; S573-E576 WeakPolarHBondContact O-CA 3.29Å; S573-E576 PolarHBondContact O-N 3.03Å; S573-N577 PolarHBondContact OG-N 2.86Å; S573-M578 PolarHBondContact N-O 2.84Å; S573-M578 PolarHBondContact OG-N 2.99Å; S573-M578 PolarHBondContact OG-O 3.22Å
574W84.8Confident93.6Very high101 Ų10117 Ų1738%0.3839%0.087SC..THydrogen-bonded Turntrans-53-51-177177.7-112.5000111.3H171 S173 P508 I510 E576H171-W574 HydrophobicContact CB-CD2 4.33Å; H171-W574 HydrophobicContact CB-CG 4.35Å; H171-W574 AromaticContact CE1-CH2 3.47Å; H171-W574 VanDerWaalsContact CE1-CH2 3.47Å; H171-W574 WeakPolarHBondContact CE1-CH2 3.35Å; H171-W574 AromaticContact CE1-CZ2 3.69Å; H171-W574 AromaticContact CE1-CZ3 3.71Å; H171-W574 AromaticContact ND1-CD2 3.43Å; H171-W574 AromaticContact ND1-CE2 3.15Å; H171-W574 AromaticContact ND1-CE3 3.56Å; H171-W574 AromaticContact ND1-CH2 3.3Å; H171-W574 VanDerWaalsContact ND1-CH2 3.3Å; H171-W574 WeakPolarHBondContact ND1-CH2 3.48Å; H171-W574 AromaticContact ND1-CZ2 3.11Å; H171-W574 WeakPolarHBondContact ND1-CZ2 3.37Å; H171-W574 AromaticContact ND1-CZ3 3.5Å; H171-W574 AromaticContact ND1-NE1 3.82Å; S173-W574 PolarHBondContact OG-N 2.78Å; P508-W574 HydrophobicContact CB-CE3 3.73Å; P508-W574 HydrophobicContact CB-CZ3 3.92Å; P508-W574 VanDerWaalsContact CG-O 3.25Å; P508-W574 WeakPolarHBondContact CG-O 3.46Å; I510-W574 VanDerWaalsContact CD1-C 3.49Å; I510-W574 VanDerWaalsContact CD1-CD1 3.44Å; I510-W574 HydrophobicContact CD1-CD2 3.48Å; I510-W574 VanDerWaalsContact CD1-CD2 3.48Å; I510-W574 HydrophobicContact CD1-CE3 4.23Å; I510-W574 HydrophobicContact CD1-CG 3.61Å; I510-W574 HydrophobicContact CD1-CH2 4.41Å; I510-W574 HydrophobicContact CD1-CZ2 3.72Å; I510-W574 WeakPolarHBondContact CD1-O 3.48Å; I510-W574 HydrophobicContact CG1-CD2 4.19Å; I510-W574 HydrophobicContact CG1-CH2 4.2Å; I510-W574 HydrophobicContact CG1-CZ2 3.87Å; W574-E576 PolarHBondContact O-N 2.78Å
575D83.8Confident93.7Very high60 Ų6019.9 Ų19.932%0.32110%0.096SC..THydrogen-bonded Turntrans-681.9177.168.4-22.7000115.9S173 S573 N577S173-D575 WeakPolarHBondContact CB-OD1 3.43Å; S173-D575 PolarHBondContact OG-N 3.49Å; S173-D575 PolarHBondContact OG-OD1 2.86Å; S573-D575 VanDerWaalsContact C-N 3.32Å; S573-D575 WeakPolarHBondContact CB-OD1 3.26Å; S573-D575 PolarHBondContact O-N 3.15Å; S573-D575 PolarHBondContact OG-OD1 3.02Å; D575-N577 PolarHBondContact O-N 3.11Å; D575-N577 WeakPolarHBondContact OD2-CB 3.37Å; D575-N577 PolarHBondContact OD2-ND2 3.11Å
576E86.3Confident93.6Very high4 Ų419.7 Ų19.72%0.0199%0.094CC..SBendtrans58.416.5179.3-48.2-171.2125.900114.9Y147 P508 L509 S511 I572 S573 W574Y147-E576 HydrophobicContact CE1-CB 4.35Å; Y147-E576 PolarHBondContact OH-OE1 3.17Å; P508-E576 HydrophobicContact CG-CG 3.91Å; L509-E576 WeakPolarHBondContact CA-OE1 2.96Å; L509-E576 PolarHBondContact N-OE1 3.31Å; S511-E576 PolarHBondContact OG-OE2 3.26Å; I572-E576 HydrophobicContact CG2-CB 4.5Å; S573-E576 WeakPolarHBondContact O-CA 3.29Å; S573-E576 PolarHBondContact O-N 3.03Å; W574-E576 PolarHBondContact O-N 2.78Å
577N86.6Confident93.7Very high39 Ų3919.1 Ų19.121%0.2099%0.091CC..SBendtrans-91.1-21.1-179.5-71.6-37.4000112.9S573 D575 R593S573-N577 PolarHBondContact OG-N 2.86Å; D575-N577 PolarHBondContact O-N 3.11Å; D575-N577 WeakPolarHBondContact OD2-CB 3.37Å; D575-N577 PolarHBondContact OD2-ND2 3.11Å; N577-R593 PolarHBondContact O-N 3.46Å; N577-R593 VanDerWaalsContact OD1-CZ 3.25Å; N577-R593 PolarHBondContact OD1-NE 3.25Å; N577-R593 PolarHBondContact OD1-NH2 2.97Å
578M90.7Very high93.6Very high10 Ų1019.1 Ų19.15%0.0499%0.091CC..EExtended strand (participates in β ladder)trans-128.5147.7179.9-64.3179.2-72.200111.4F168 S173 I190 F197 S573 I590 W591F168-M578 HydrophobicContact CZ-CB 4.38Å; S173-M578 WeakPolarHBondContact O-CE 3.32Å; I190-M578 HydrophobicContact CD1-CE 4.39Å; I190-M578 HydrophobicContact CD1-SD 4.48Å; I190-M578 HydrophobicContact CG2-CE 3.86Å; I190-M578 HydrophobicContact CG2-SD 3.79Å; F197-M578 HydrophobicContact CZ-SD 4.38Å; S573-M578 PolarHBondContact N-O 2.84Å; S573-M578 PolarHBondContact OG-N 2.99Å; S573-M578 PolarHBondContact OG-O 3.22Å; M578-I590 HydrophobicContact CB-CG2 4.33Å; M578-I590 HydrophobicContact CG-CG2 4.36Å; M578-I590 HydrophobicContact SD-CG2 4.12Å; M578-W591 CarbonylContact C-O 3.54Å; M578-W591 VanDerWaalsContact CA-O 3.24Å; M578-W591 WeakPolarHBondContact CA-O 3.26Å
579L94.3Very high93.6Very high0 Ų019.2 Ų19.20%09%0.092CC..EExtended strand (participates in β ladder)trans-120.5135.5165.5-175.2155000107.2F149 A519 V527 L529 L560 A571 I572 I590 W591F149-L579 HydrophobicContact CD1-CB 3.98Å; F149-L579 HydrophobicContact CD2-CB 4.39Å; F149-L579 HydrophobicContact CD2-CD1 4.19Å; F149-L579 HydrophobicContact CE1-CB 3.99Å; F149-L579 HydrophobicContact CE2-CB 4.35Å; F149-L579 HydrophobicContact CE2-CD1 4.24Å; F149-L579 HydrophobicContact CG-CB 4.19Å; F149-L579 HydrophobicContact CZ-CB 4.17Å; A519-L579 HydrophobicContact CB-CD1 3.97Å; V527-L579 HydrophobicContact CG1-CD1 4.4Å; V527-L579 HydrophobicContact CG1-CD2 4.15Å; L529-L579 HydrophobicContact CD2-CD1 3.8Å; L560-L579 HydrophobicContact CD1-CD1 4.31Å; L560-L579 HydrophobicContact CD1-CD2 4.29Å; A571-L579 CarbonylContact O-C 3.51Å; A571-L579 WeakPolarHBondContact O-CA 3.42Å; I572-L579 HydrophobicContact CG1-CD1 3.99Å; I572-L579 HydrophobicContact CG1-CG 4.2Å; L579-I590 CarbonylContact O-C 3.56Å; L579-I590 WeakPolarHBondContact O-CA 3.47Å; L579-W591 HydrophobicContact CB-CB 4.24Å; L579-W591 HydrophobicContact CD2-CG 4.23Å; L579-W591 PolarHBondContact N-O 2.95Å; L579-W591 VanDerWaalsContact O-CD1 3.25Å; L579-W591 PolarHBondContact O-N 3.49Å
580A97Very high93.4Very high0 Ų018.9 Ų18.90%09%0.09CC..EExtended strand (participates in β ladder)trans-108.8137.4170.100000108.8L166 F168 L176 V570 A571 I589 I590L166-A580 HydrophobicContact CD1-CB 3.95Å; F168-A580 HydrophobicContact CE2-CB 3.7Å; F168-A580 HydrophobicContact CZ-CB 3.93Å; L176-A580 HydrophobicContact CD1-CB 4.12Å; L176-A580 HydrophobicContact CD2-CB 3.87Å; V570-A580 CarbonylContact C-O 3.59Å; V570-A580 VanDerWaalsContact CA-O 3.25Å; V570-A580 WeakPolarHBondContact CA-O 3.5Å; A571-A580 PolarHBondContact N-O 3.38Å; A571-A580 PolarHBondContact O-N 3.2Å; A580-I589 CarbonylContact C-O 3.56Å; A580-I589 WeakPolarHBondContact CA-O 3.38Å; A580-I590 HydrophobicContact CB-CD1 3.67Å
581S97.9Very high93.3Very high0 Ų019.2 Ų19.20%09%0.091CC..EExtended strand (participates in β ladder)trans-134.2144.4173.760.20000110.3H563 D569 V588 I589 W591H563-S581 PolarHBondContact CD2-OG 3.02Å; H563-S581 PolarHBondContact CE1-O 2.96Å; H563-S581 WeakPolarHBondContact NE2-CB 3.25Å; H563-S581 PolarHBondContact NE2-O 3.17Å; H563-S581 PolarHBondContact NE2-OG 3Å; D569-S581 WeakPolarHBondContact O-CA 3.41Å; S581-V588 CarbonylContact O-C 3.58Å; S581-V588 VanDerWaalsContact O-CA 3.24Å; S581-V588 WeakPolarHBondContact O-CA 3.41Å; S581-V588 WeakPolarHBondContact O-CG1 3.37Å; S581-I589 PolarHBondContact N-O 3.38Å; S581-I589 PolarHBondContact O-N 2.97Å; S581-W591 PolarHBondContact OG-NE1 3.48Å
582A97.8Very high92.9Very high0 Ų022.9 Ų22.90%010%0.102CC..EExtended strand (participates in β ladder)trans-133.1148.8-178.900000112.8V163 L166 V567 L568 D569 S587 V588V163-A582 HydrophobicContact CB-CB 3.74Å; V163-A582 HydrophobicContact CG1-CB 3.47Å; V163-A582 VanDerWaalsContact CG1-CB 3.47Å; L166-A582 HydrophobicContact CD2-CB 3.45Å; L166-A582 VanDerWaalsContact CD2-CB 3.45Å; V567-A582 CarbonylContact C-O 3.51Å; V567-A582 WeakPolarHBondContact CA-O 3.26Å; V567-A582 WeakPolarHBondContact CG1-O 3.14Å; L568-A582 PolarHBondContact N-O 2.92Å; D569-A582 PolarHBondContact N-O 3.28Å; D569-A582 PolarHBondContact O-N 3.41Å; A582-S587 WeakPolarHBondContact CA-O 3.49Å; A582-V588 HydrophobicContact CB-CB 4.49Å; A582-V588 HydrophobicContact CB-CG1 4.45Å; A582-V588 HydrophobicContact CB-CG2 3.87Å
583D96.8Very high92.4Very high1 Ų124.5 Ų24.51%0.00511%0.107CC..EExtended strand (participates in β ladder)trans-119.8170.6-175.170.527.4000115.7V163 H563 A565 P566 K585 G586 S587V163-D583 PolarHBondContact N-O 3.23Å; H563-D583 HydrophobicContact CB-CB 4.32Å; H563-D583 IonicContact CE1-OD2 3.85Å; H563-D583 IonicContact CG-OD2 3.5Å; H563-D583 WeakPolarHBondContact ND1-CB 3.36Å; H563-D583 VanDerWaalsContact ND1-CG 3.32Å; H563-D583 IonicContact ND1-OD2 3.06Å; H563-D583 PolarHBondContact ND1-OD2 3.35Å; A565-D583 HydrophobicContact CB-CB 4.09Å; P566-D583 VanDerWaalsContact O-CA 3.25Å; P566-D583 WeakPolarHBondContact O-CA 3.14Å; P566-D583 VanDerWaalsContact O-CB 3.32Å; P566-D583 WeakPolarHBondContact O-CB 3.28Å; D583-K585 PolarHBondContact O-N 2.93Å; D583-K585 VanDerWaalsContact O-N 3.15Å; D583-K585 WeakPolarHBondContact OD1-CA 3.25Å; D583-K585 PolarHBondContact OD1-N 3.14Å; D583-G586 PolarHBondContact O-N 3.05Å; D583-G586 VanDerWaalsContact O-N 3.08Å; D583-G586 PolarHBondContact OD1-N 2.81Å; D583-S587 PolarHBondContact N-O 2.69Å; D583-S587 PolarHBondContact OD1-N 3.09Å; D583-S587 WeakPolarHBondContact OD2-CB 3.28Å
584E95.1Very high91.6Very high32 Ų3230.6 Ų30.615%0.1514%0.136CC..THydrogen-bonded Turntrans-63.4-13.5178.5-164175.8169.700113.7A162 T498 R500 A565 P566 L568A162-E584 WeakPolarHBondContact CA-O 3.13Å; A162-E584 HydrophobicContact CB-CG 4.27Å; A162-E584 WeakPolarHBondContact CB-O 3.31Å; T498-E584 VanDerWaalsContact CB-OE1 3.3Å; T498-E584 WeakPolarHBondContact CB-OE1 3.23Å; T498-E584 HydrophobicContact CG2-CG 3.7Å; T498-E584 WeakPolarHBondContact CG2-OE1 3.19Å; T498-E584 PolarHBondContact OG1-OE1 3.28Å; R500-E584 IonicContact CZ-OE1 3.87Å; R500-E584 IonicContact CZ-OE2 3.09Å; R500-E584 IonicContact NE-OE1 3.92Å; R500-E584 IonicContact NE-OE2 2.72Å; R500-E584 PolarHBondContact NE-OE2 3.43Å; R500-E584 IonicContact NH2-OE1 2.95Å; R500-E584 PolarHBondContact NH2-OE1 3.47Å; R500-E584 IonicContact NH2-OE2 2.57Å; R500-E584 PolarHBondContact NH2-OE2 2.63Å; R500-E584 VanDerWaalsContact NH2-OE2 3.11Å; A565-E584 HydrophobicContact CB-CB 4.25Å; P566-E584 HydrophobicContact CB-CB 4.41Å; P566-E584 VanDerWaalsContact CG-OE2 3.27Å; P566-E584 WeakPolarHBondContact CG-OE2 3.45Å; P566-E584 PolarHBondContact O-N 2.95Å; L568-E584 HydrophobicContact CD1-CB 4.21Å; L568-E584 HydrophobicContact CG-CB 4.37Å
585K94.1Very high90.7Very high105 Ų10532.7 Ų32.746%0.45715%0.15SC..THydrogen-bonded Turntrans-1015.9176.3-74.1-179.3-172.9158.30113.1I22 T564 A565 D583I22-K585 HydrophobicContact CD1-CD 3.81Å; I22-K585 HydrophobicContact CG1-CD 3.87Å; T564-K585 PolarHBondContact O-NZ 3.46Å; A565-K585 HydrophobicContact CB-CB 4.08Å; A565-K585 HydrophobicContact CB-CD 3.82Å; A565-K585 HydrophobicContact CB-CG 3.65Å; D583-K585 PolarHBondContact O-N 2.93Å; D583-K585 VanDerWaalsContact O-N 3.15Å; D583-K585 WeakPolarHBondContact OD1-CA 3.25Å; D583-K585 PolarHBondContact OD1-N 3.14Å
586G93.8Very high89.2Confident1 Ų135.4 Ų35.41%0.0116%0.159CC..SBendtrans82.510.4176.900000114.9G161 D583G161-G586 WeakPolarHBondContact O-CA 3.5Å; G161-G586 PolarHBondContact O-N 2.72Å; D583-G586 PolarHBondContact O-N 3.05Å; D583-G586 VanDerWaalsContact O-N 3.08Å; D583-G586 PolarHBondContact OD1-N 2.81Å
587S96Very high87.3Confident11 Ų1140.5 Ų40.58%0.07720%0.195CC..  trans-84.2133.8173-56.60000109.9H563 A582 D583H563-S587 PolarHBondContact CE1-O 3.07Å; H563-S587 VanDerWaalsContact CE1-O 3.31Å; A582-S587 WeakPolarHBondContact CA-O 3.49Å; D583-S587 PolarHBondContact N-O 2.69Å; D583-S587 PolarHBondContact OD1-N 3.09Å; D583-S587 WeakPolarHBondContact OD2-CB 3.28Å
588V97.1Very high85.1Confident0 Ų046.9 Ų46.90%022%0.223CC..EExtended strand (participates in β ladder)trans-117.7125.6173.1-174.20000108.7I155 F156 V163 L176 L178 S581 A582 I590I155-V588 CarbonylContact C-O 3.58Å; I155-V588 VanDerWaalsContact CA-O 3.27Å; I155-V588 WeakPolarHBondContact CA-O 3.38Å; F156-V588 HydrophobicContact CB-CB 4.16Å; F156-V588 PolarHBondContact N-O 2.99Å; F156-V588 PolarHBondContact O-N 3.36Å; V163-V588 HydrophobicContact CB-CG2 4.39Å; V163-V588 HydrophobicContact CG1-CG2 4.19Å; V163-V588 HydrophobicContact CG2-CG2 4.06Å; L176-V588 HydrophobicContact CD2-CG1 4.44Å; L178-V588 HydrophobicContact CD1-CG2 3.96Å; L178-V588 HydrophobicContact CD2-CG1 4.11Å; L178-V588 HydrophobicContact CD2-CG2 4Å; S581-V588 CarbonylContact O-C 3.58Å; S581-V588 VanDerWaalsContact O-CA 3.24Å; S581-V588 WeakPolarHBondContact O-CA 3.41Å; S581-V588 WeakPolarHBondContact O-CG1 3.37Å; A582-V588 HydrophobicContact CB-CB 4.49Å; A582-V588 HydrophobicContact CB-CG1 4.45Å; A582-V588 HydrophobicContact CB-CG2 3.87Å; V588-I590 HydrophobicContact CG1-CD1 4.44Å
589I95.7Very high82.5Confident4 Ų451.1 Ų51.12%0.02126%0.26CS..EExtended strand (participates in β ladder)trans-108.5131.1179.3-59.2-179.5000108.6I152 I155 A580 S581 W591I152-I589 HydrophobicContact CB-CG2 4.24Å; I152-I589 HydrophobicContact CD1-CG2 4.42Å; I152-I589 HydrophobicContact CG1-CG2 3.86Å; I152-I589 HydrophobicContact CG2-CG2 3.7Å; I155-I589 HydrophobicContact CG1-CG1 4.37Å; A580-I589 CarbonylContact C-O 3.56Å; A580-I589 WeakPolarHBondContact CA-O 3.38Å; S581-I589 PolarHBondContact N-O 3.38Å; S581-I589 PolarHBondContact O-N 2.97Å; I589-W591 HydrophobicContact CB-CZ2 4.03Å; I589-W591 HydrophobicContact CD1-CH2 4.37Å; I589-W591 HydrophobicContact CD1-CZ2 3.98Å; I589-W591 HydrophobicContact CG2-CD2 3.82Å; I589-W591 HydrophobicContact CG2-CE3 4.32Å; I589-W591 HydrophobicContact CG2-CG 4.3Å; I589-W591 HydrophobicContact CG2-CH2 4.1Å; I589-W591 HydrophobicContact CG2-CZ2 3.56Å; I589-W591 HydrophobicContact CG2-CZ3 4.45Å
590I95.2Very high79.5Confident0 Ų060 Ų600%032%0.322CS..EExtended strand (participates in β ladder)trans-100.4124.5168.6-50.4-57.1000108.1I152 E153 H154 F156 L176 F197 M578 L579 A580 V588I152-I590 CarbonylContact C-O 3.41Å; E153-I590 HydrophobicContact CB-CG2 4.46Å; E153-I590 PolarHBondContact N-O 3.05Å; H154-I590 HydrophobicContact CB-CB 4.19Å; H154-I590 HydrophobicContact CB-CG1 4.18Å; H154-I590 PolarHBondContact N-O 2.98Å; H154-I590 PolarHBondContact O-N 2.8Å; F156-I590 HydrophobicContact CD2-CD1 4.49Å; F156-I590 HydrophobicContact CD2-CG1 4.28Å; F156-I590 HydrophobicContact CE2-CD1 4.23Å; F156-I590 HydrophobicContact CE2-CG1 3.93Å; L176-I590 HydrophobicContact CD2-CD1 3.65Å; F197-I590 HydrophobicContact CD1-CG1 4.29Å; F197-I590 HydrophobicContact CE1-CB 4.19Å; F197-I590 HydrophobicContact CE1-CG1 3.99Å; F197-I590 HydrophobicContact CE1-CG2 3.88Å; F197-I590 HydrophobicContact CZ-CG2 4.18Å; M578-I590 HydrophobicContact CB-CG2 4.33Å; M578-I590 HydrophobicContact CG-CG2 4.36Å; M578-I590 HydrophobicContact SD-CG2 4.12Å; L579-I590 CarbonylContact O-C 3.56Å; L579-I590 WeakPolarHBondContact O-CA 3.47Å; A580-I590 HydrophobicContact CB-CD1 3.67Å; V588-I590 HydrophobicContact CG1-CD1 4.44Å
591W93.5Very high78.6Confident8 Ų863.1 Ų63.13%0.0334%0.338CS..EExtended strand (participates in β ladder)trans-107.7132.7178-4683.5000108.6F149 G151 I152 L560 Q561 M578 L579 S581 I589F149-W591 HydrophobicContact CB-CB 4.37Å; G151-W591 WeakPolarHBondContact O-CA 3.49Å; I152-W591 HydrophobicContact CD1-CH2 4.29Å; I152-W591 HydrophobicContact CD1-CZ3 4.13Å; I152-W591 HydrophobicContact CG1-CE3 3.84Å; I152-W591 HydrophobicContact CG1-CH2 4.02Å; I152-W591 HydrophobicContact CG1-CZ3 3.49Å; I152-W591 VanDerWaalsContact CG1-CZ3 3.49Å; L560-W591 HydrophobicContact CB-CD2 4.2Å; L560-W591 HydrophobicContact CB-CE3 4.03Å; L560-W591 HydrophobicContact CB-CH2 3.83Å; L560-W591 HydrophobicContact CB-CZ2 3.99Å; L560-W591 HydrophobicContact CB-CZ3 3.85Å; L560-W591 HydrophobicContact CD1-CB 4.3Å; L560-W591 HydrophobicContact CD1-CD2 3.78Å; L560-W591 HydrophobicContact CD1-CE3 4.16Å; L560-W591 HydrophobicContact CD1-CG 3.84Å; L560-W591 HydrophobicContact CG-CE3 4.49Å; Q561-W591 WeakPolarHBondContact O-CH2 3.45Å; M578-W591 CarbonylContact C-O 3.54Å; M578-W591 VanDerWaalsContact CA-O 3.24Å; M578-W591 WeakPolarHBondContact CA-O 3.26Å; L579-W591 HydrophobicContact CB-CB 4.24Å; L579-W591 HydrophobicContact CD2-CG 4.23Å; L579-W591 PolarHBondContact N-O 2.95Å; L579-W591 VanDerWaalsContact O-CD1 3.25Å; L579-W591 PolarHBondContact O-N 3.49Å; S581-W591 PolarHBondContact OG-NE1 3.48Å; I589-W591 HydrophobicContact CB-CZ2 4.03Å; I589-W591 HydrophobicContact CD1-CH2 4.37Å; I589-W591 HydrophobicContact CD1-CZ2 3.98Å; I589-W591 HydrophobicContact CG2-CD2 3.82Å; I589-W591 HydrophobicContact CG2-CE3 4.32Å; I589-W591 HydrophobicContact CG2-CG 4.3Å; I589-W591 HydrophobicContact CG2-CH2 4.1Å; I589-W591 HydrophobicContact CG2-CZ2 3.56Å; I589-W591 HydrophobicContact CG2-CZ3 4.45Å
592R89Confident77.6Confident90 Ų9066.4 Ų66.434%0.3436%0.356SS..EExtended strand (participates in β ladder)trans-98.8145.2175-176.5166.5-76.8-111.12.9110.2F149 S150 G151 E153F149-R592 WeakPolarHBondContact CA-O 3.37Å; S150-R592 PolarHBondContact N-O 3.17Å; S150-R592 VanDerWaalsContact O-O 3.12Å; G151-R592 PolarHBondContact O-N 3.03Å; E153-R592 HydrophobicContact CB-CB 4.17Å; E153-R592 VanDerWaalsContact CD-NH2 3.32Å; E153-R592 IonicContact OE1-CZ 2.91Å; E153-R592 VanDerWaalsContact OE1-CZ 3.28Å; E153-R592 IonicContact OE1-NE 3.45Å; E153-R592 PolarHBondContact OE1-NE 3.18Å; E153-R592 VanDerWaalsContact OE1-NE 3.14Å; E153-R592 IonicContact OE1-NH2 2.98Å; E153-R592 PolarHBondContact OE1-NH2 3.46Å; E153-R592 WeakPolarHBondContact OE2-CB 3.41Å; E153-R592 IonicContact OE2-CZ 3.56Å; E153-R592 IonicContact OE2-NE 3.66Å; E153-R592 PolarHBondContact OE2-NE 3.29Å; E153-R592 IonicContact OE2-NH2 3.74Å; E153-R592 PolarHBondContact OE2-NH2 2.73Å
593R83.9Confident76.5Confident48 Ų4870.1 Ų70.118%0.18138%0.376CS..EExtended strand (participates in β ladder)trans-71.1131.7168-172.7175.468.6-178.44.4109.5S146 F149 N577 E595S146-R593 VanDerWaalsContact O-CD 3.22Å; S146-R593 WeakPolarHBondContact O-CD 3.38Å; F149-R593 HydrophobicContact CD1-CB 4.02Å; F149-R593 HydrophobicContact CE1-CB 4.04Å; N577-R593 PolarHBondContact O-N 3.46Å; N577-R593 VanDerWaalsContact OD1-CZ 3.25Å; N577-R593 PolarHBondContact OD1-NE 3.25Å; N577-R593 PolarHBondContact OD1-NH2 2.97Å; R593-E595 PolarHBondContact O-N 3.09Å
594Q73.7Confident75.3Confident128 Ų12874.1 Ų74.160%0.59840%0.398SS*.PPolyproline II helixtrans-63.3121.3170.8-95.9174.718.900110A148 S150A148-Q594 PolarHBondContact O-N 3.02Å; A148-Q594 VanDerWaalsContact O-N 3.14Å; S150-Q594 WeakPolarHBondContact OG-CB 3.3Å; S150-Q594 WeakPolarHBondContact OG-CG 3.37Å; S150-Q594 PolarHBondContact OG-NE2 2.91Å; S150-Q594 PolarHBondContact OG-OE1 3.26Å
595E65.6Low74.1Confident145 Ų14576.8 Ų76.868%0.67841%0.413SS*.PPolyproline II helixtrans-76.8126.8164.2-70.1174.8-168.500107.4R593 S597R593-E595 PolarHBondContact O-N 3.09Å; E595-S597 PolarHBondContact O-N 2.96Å
596K54.1Low72.7Confident118 Ų11874.9 Ų74.951%0.51341%0.411SS..  trans-66.5110.3165.7-75.4175.7-174.5157.50105.9E141 E145 E598E141-K596 IonicContact OE1-NZ 2.78Å; E141-K596 PolarHBondContact OE1-NZ 3.2Å; E145-K596 IonicContact OE2-NZ 2.8Å; E145-K596 PolarHBondContact OE2-NZ 2.9Å; K596-E598 PolarHBondContact O-N 3.14Å
597S46.2Very low71.2Confident111 Ų11180.1 Ų80.178%0.77644%0.439SS*.  trans-58.9107.3158.549.70000106.3E595 A599E595-S597 PolarHBondContact O-N 2.96Å; S597-A599 VanDerWaalsContact C-N 3.33Å; S597-A599 PolarHBondContact O-N 3.08Å
598E39.2Very low69.3Low173 Ų17385.5 Ų85.581%0.80847%0.467SS*.  trans-55.1106163.6-71.4-178.916600105.9K596 S600K596-E598 PolarHBondContact O-N 3.14Å; E598-S600 VanDerWaalsContact C-N 3.34Å; E598-S600 PolarHBondContact O-N 3.35Å
599A36.1Very low67Low99 Ų9992.6 Ų92.682%0.81851%0.506SS*.  trans-64.1104169.300000105.9S597S597-A599 VanDerWaalsContact C-N 3.33Å; S597-A599 PolarHBondContact O-N 3.08Å
600S32.2Very low64.4Low187 Ų187100.6 Ų100.6100%1.30855%0.55SS**  trans-54.70165.458.20000111.3E598E598-S600 VanDerWaalsContact C-N 3.34Å; E598-S600 PolarHBondContact O-N 3.35Å

Retrieved 600 of 600 residues in 111.9 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).