A0A077ZN08_TRITR Loading...

3Beta HSD domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZN08, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 117 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M63.8Low92.1Very high241 Ų24148.1 Ų48.1100%1.18727%0.27SS*.  0150.40-83.5172.4167.600107.6
2A87.3Confident92.5Very high101 Ų10146.6 Ų46.684%0.83527%0.265SS*.PPolyproline II helixtrans-63.6140.6169.200000108.6
3K94Very high92.6Very high93 Ų9345.3 Ų45.340%0.40427%0.268SS..PPolyproline II helixtrans-77.5153.9174.5-76.7-176162.2-151.50110.2A28 D29 K30 V31 D32K3-A28 PolarHBondContact NZ-O 2.89Å; K3-D29 WeakPolarHBondContact CE-O 3.23Å; K3-K30 CarbonylContact C-O 3.52Å; K3-K30 VanDerWaalsContact CA-O 3.23Å; K3-K30 WeakPolarHBondContact CA-O 3.4Å; K3-K30 WeakPolarHBondContact CB-O 3.42Å; K3-V31 PolarHBondContact NZ-O 2.92Å; K3-D32 HydrophobicContact CB-CB 3.69Å; K3-D32 HydrophobicContact CD-CB 4.29Å
4D95.1Very high92.7Very high52 Ų5253.3 Ų53.328%0.27830%0.298SS..EExtended strand (participates in β ladder)trans-76.6141.8-179-76.6-48.7000112.2V6 K30 V31 D32 T75 I76D4-V6 HydrophobicContact CB-CG2 4.3Å; D4-K30 PolarHBondContact N-O 3.12Å; D4-V31 HydrophobicContact CB-CG2 4.33Å; D4-V31 CarbonylContact O-C 3.49Å; D4-V31 WeakPolarHBondContact O-CA 3.26Å; D4-D32 PolarHBondContact O-N 2.91Å; D4-T75 VanDerWaalsContact CA-OG1 3.24Å; D4-T75 WeakPolarHBondContact CA-OG1 3.46Å; D4-T75 VanDerWaalsContact CB-OG1 3.29Å; D4-T75 WeakPolarHBondContact CB-OG1 3.28Å; D4-T75 WeakPolarHBondContact OD1-CB 3.5Å; D4-T75 PolarHBondContact OD1-OG1 3.36Å; D4-I76 HydrophobicContact CB-CD1 4.2Å
5I96.2Very high92.8Very high32 Ų3257.1 Ų57.116%0.16432%0.317CS..EExtended strand (participates in β ladder)trans-103.7105.8167-65.4177.5000105.7E33 R35 A74 T75 I76I5-E33 HydrophobicContact CB-CG 4.46Å; I5-E33 HydrophobicContact CG1-CG 4.19Å; I5-E33 HydrophobicContact CG2-CG 3.96Å; I5-R35 HydrophobicContact CG2-CG 4.48Å; I5-R35 VanDerWaalsContact CG2-CZ 3.45Å; I5-A74 HydrophobicContact CG2-CB 4.37Å; I5-T75 PolarHBondContact N-OG1 3.19Å; I5-T75 PolarHBondContact O-N 3.48Å; I5-T75 PolarHBondContact O-OG1 2.91Å; I5-I76 PolarHBondContact O-N 2.91Å
6V96.2Very high93Very high0 Ų053.6 Ų53.60%030%0.297CS..EExtended strand (participates in β ladder)trans-93.7126.1-175.6178.40000109D4 I8 I23 V31 E33 I34 R35 I76 F78D4-V6 HydrophobicContact CB-CG2 4.3Å; V6-I8 HydrophobicContact CG1-CD1 4.41Å; V6-I8 HydrophobicContact CG1-CG1 4.01Å; V6-I23 HydrophobicContact CG1-CD1 4.09Å; V6-V31 HydrophobicContact CB-CG1 4.37Å; V6-V31 HydrophobicContact CG2-CB 4.48Å; V6-V31 HydrophobicContact CG2-CG1 3.87Å; V6-V31 HydrophobicContact CG2-CG2 3.73Å; V6-E33 PolarHBondContact N-O 3.34Å; V6-I34 CarbonylContact O-C 3.6Å; V6-I34 WeakPolarHBondContact O-CA 3.37Å; V6-R35 PolarHBondContact O-N 3.21Å; V6-I76 HydrophobicContact CG2-CB 4.41Å; V6-I76 HydrophobicContact CG2-CD1 4.45Å; V6-F78 HydrophobicContact CG1-CD2 3.71Å; V6-F78 HydrophobicContact CG1-CE2 3.81Å
7V96.9Very high93.2Very high0 Ų050.6 Ų50.60%028%0.281CS..EExtended strand (participates in β ladder)trans-106139.9169.6171.10000109.7R35 I37 P70 L71 A74 I76 V77 F78V7-R35 CarbonylContact C-O 3.49Å; V7-R35 WeakPolarHBondContact CA-O 3.23Å; V7-R35 HydrophobicContact CB-CB 4.45Å; V7-R35 HydrophobicContact CG2-CB 3.83Å; V7-R35 HydrophobicContact CG2-CG 4.39Å; V7-I37 HydrophobicContact CG1-CD1 3.59Å; V7-I37 HydrophobicContact CG1-CG1 4.05Å; V7-P70 VanDerWaalsContact CG2-O 3.32Å; V7-P70 WeakPolarHBondContact CG2-O 3.42Å; V7-L71 HydrophobicContact CB-CD2 4.1Å; V7-L71 HydrophobicContact CG1-CD2 3.63Å; V7-L71 HydrophobicContact CG2-CD2 3.96Å; V7-A74 HydrophobicContact CB-CB 4.39Å; V7-A74 HydrophobicContact CG2-CB 3.47Å; V7-A74 VanDerWaalsContact CG2-CB 3.47Å; V7-I76 PolarHBondContact N-O 3.15Å; V7-V77 HydrophobicContact CB-CG2 3.78Å; V7-V77 HydrophobicContact CG1-CG2 4.1Å; V7-V77 CarbonylContact O-C 3.56Å; V7-V77 WeakPolarHBondContact O-CA 3.31Å; V7-F78 PolarHBondContact O-N 2.98Å
8I96.9Very high93.3Very high0 Ų051.5 Ų51.50%028%0.282CS..EExtended strand (participates in β ladder)trans-129.4113.1176.8-53.7176.2000108.6V6 S16 L19 I20 I23 I34 R35 I37 F78 T80V6-I8 HydrophobicContact CG1-CD1 4.41Å; V6-I8 HydrophobicContact CG1-CG1 4.01Å; I8-S16 WeakPolarHBondContact CG2-OG 3.41Å; I8-L19 HydrophobicContact CD1-CD2 4.02Å; I8-L19 HydrophobicContact CD1-CG 4.23Å; I8-L19 HydrophobicContact CG1-CD2 4.35Å; I8-L19 HydrophobicContact CG2-CD2 4.28Å; I8-I20 HydrophobicContact CD1-CD1 4.18Å; I8-I20 HydrophobicContact CD1-CG1 3.44Å; I8-I20 VanDerWaalsContact CD1-CG1 3.44Å; I8-I23 HydrophobicContact CD1-CD1 3.9Å; I8-I34 HydrophobicContact CD1-CG2 3.75Å; I8-I34 HydrophobicContact CG1-CG2 4.28Å; I8-R35 PolarHBondContact N-O 2.89Å; I8-I37 PolarHBondContact O-N 2.73Å; I8-F78 WeakPolarHBondContact CA-O 3.28Å; I8-F78 HydrophobicContact CG1-CB 4.33Å; I8-F78 HydrophobicContact CG1-CD2 4.38Å; I8-F78 HydrophobicContact CG2-CB 4.47Å; I8-T80 HydrophobicContact CG2-CG2 4.46Å
9T95.9Very high93.5Very high1 Ų150.8 Ų50.81%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-83.7147.4171.676.70000110.3G11 I37 I61 F78 H79 T80 A81T9-G11 PolarHBondContact O-N 3.42Å; T9-I37 CarbonylContact C-O 3.56Å; T9-I37 WeakPolarHBondContact CA-O 3.41Å; T9-I37 HydrophobicContact CG2-CD1 4.3Å; T9-I61 HydrophobicContact CG2-CG2 4.07Å; T9-F78 PolarHBondContact N-O 2.91Å; T9-H79 VanDerWaalsContact OG1-CA 3.28Å; T9-H79 WeakPolarHBondContact OG1-CA 2.95Å; T9-H79 PolarHBondContact OG1-ND1 2.78Å; T9-H79 VanDerWaalsContact OG1-ND1 3.11Å; T9-T80 CarbonylContact O-C 3.46Å; T9-T80 WeakPolarHBondContact O-CA 3.33Å; T9-T80 WeakPolarHBondContact O-CB 3.46Å; T9-T80 PolarHBondContact O-N 3.22Å; T9-T80 VanDerWaalsContact O-N 3.11Å; T9-T80 PolarHBondContact O-OG1 3.43Å; T9-T80 PolarHBondContact OG1-N 3.4Å; T9-T80 VanDerWaalsContact OG1-N 3.14Å; T9-A81 PolarHBondContact O-N 2.84Å; T9-A81 VanDerWaalsContact O-N 3.13Å; T9-A81 WeakPolarHBondContact OG1-CB 3.41Å; T9-A81 PolarHBondContact OG1-N 3.11Å; T9-A81 VanDerWaalsContact OG1-N 3.16Å
10G95.1Very high93.7Very high9 Ų948.3 Ų48.39%0.09326%0.264CS..THydrogen-bonded Turntrans6828.4-172.400000111.7S12 G13 S16 I37 D38 T80G10-S12 PolarHBondContact O-N 3.4Å; G10-G13 WeakPolarHBondContact O-CA 3.3Å; G10-G13 PolarHBondContact O-N 2.96Å; G10-S16 WeakPolarHBondContact O-CB 3.45Å; G10-S16 PolarHBondContact O-OG 3.27Å; G10-I37 PolarHBondContact N-O 3.34Å; G10-D38 WeakPolarHBondContact CA-OD2 3.49Å; G10-T80 PolarHBondContact O-OG1 2.69Å
11G96.2Very high93.9Very high0 Ų049.6 Ų49.60%027%0.265CS..THydrogen-bonded Turntrans-70.5-14.4-16500000115.2T9 G13 S16 Q17 I37 D38T9-G11 PolarHBondContact O-N 3.42Å; G11-G13 VanDerWaalsContact C-N 3.31Å; G11-S16 VanDerWaalsContact CA-CB 3.43Å; G11-S16 WeakPolarHBondContact O-CB 3.23Å; G11-Q17 PolarHBondContact O-NE2 3.37Å; G11-I37 PolarHBondContact N-O 2.73Å; G11-D38 PolarHBondContact N-OD2 3.07Å
12S96.3Very high95.5Very high30 Ų3041.9 Ų41.921%0.2123%0.226CC..THydrogen-bonded Turntrans-86.7-5.1171.2-57.80000112.4G10 D38 K40 P41 F42G10-S12 PolarHBondContact O-N 3.4Å; S12-D38 WeakPolarHBondContact CA-OD2 3.34Å; S12-D38 VanDerWaalsContact CB-OD2 3.29Å; S12-D38 WeakPolarHBondContact CB-OD2 3.34Å; S12-D38 PolarHBondContact N-OD2 2.83Å; S12-K40 PolarHBondContact OG-O 2.86Å; S12-P41 PolarHBondContact OG-O 3.38Å; S12-F42 VanDerWaalsContact OG-CA 3.28Å; S12-F42 WeakPolarHBondContact OG-CA 3.49Å; S12-F42 PolarHBondContact OG-N 2.85Å
13G94.6Very high96Very high30 Ų3037.1 Ų37.131%0.30919%0.187SC..SBendtrans-76.9159.4177.700000114G10 G11 L15 S16 Q17G10-G13 WeakPolarHBondContact O-CA 3.3Å; G10-G13 PolarHBondContact O-N 2.96Å; G11-G13 VanDerWaalsContact C-N 3.31Å; G13-L15 PolarHBondContact O-N 3.39Å; G13-S16 PolarHBondContact O-N 2.97Å; G13-Q17 WeakPolarHBondContact O-CG 3.33Å; G13-Q17 PolarHBondContact O-N 3.05Å
14F93Very high96.2Very high157 Ų15732.9 Ų32.969%0.68917%0.168SC*.Hα-helixtrans-53.6-50-176.7174.7-98000113.6S16 Q17 H18F14-S16 VanDerWaalsContact C-N 3.33Å; F14-S16 PolarHBondContact O-N 2.79Å; F14-Q17 PolarHBondContact O-N 3.45Å; F14-H18 AromaticContact CE1-CD2 3.87Å; F14-H18 AromaticContact CE1-NE2 3.99Å; F14-H18 AromaticContact CE2-CD2 3.81Å; F14-H18 AromaticContact CE2-NE2 3.33Å; F14-H18 VanDerWaalsContact CE2-NE2 3.33Å; F14-H18 WeakPolarHBondContact CE2-NE2 3.33Å; F14-H18 AromaticContact CZ-CD2 3.61Å; F14-H18 AromaticContact CZ-NE2 3.26Å; F14-H18 VanDerWaalsContact CZ-NE2 3.26Å; F14-H18 WeakPolarHBondContact CZ-NE2 3.46Å; F14-H18 PolarHBondContact O-CD2 2.73Å; F14-H18 PolarHBondContact O-N 3.25Å
15L94Very high96.2Very high111 Ų11134.5 Ų34.558%0.58117%0.174SC*.Hα-helixtrans-59.6-45.8-179.9177.459.8000111.3G13 Q17 H18 L19 T80G13-L15 PolarHBondContact O-N 3.39Å; L15-Q17 VanDerWaalsContact C-N 3.34Å; L15-Q17 PolarHBondContact O-N 3.38Å; L15-H18 PolarHBondContact O-N 2.8Å; L15-L19 PolarHBondContact O-N 3.38Å; L15-T80 HydrophobicContact CD2-CG2 4.35Å
16S96Very high96.3Very high0 Ų037.9 Ų37.90%019%0.192CC..Hα-helixtrans-63.7-35.4179-84.30000113.9I8 G10 G11 G13 F14 H18 L19 I20 T80I8-S16 WeakPolarHBondContact CG2-OG 3.41Å; G10-S16 WeakPolarHBondContact O-CB 3.45Å; G10-S16 PolarHBondContact O-OG 3.27Å; G11-S16 VanDerWaalsContact CA-CB 3.43Å; G11-S16 WeakPolarHBondContact O-CB 3.23Å; G13-S16 PolarHBondContact O-N 2.97Å; F14-S16 VanDerWaalsContact C-N 3.33Å; F14-S16 PolarHBondContact O-N 2.79Å; S16-H18 VanDerWaalsContact C-N 3.27Å; S16-H18 PolarHBondContact O-N 3.49Å; S16-L19 PolarHBondContact O-N 2.73Å; S16-I20 WeakPolarHBondContact O-CB 3.35Å; S16-I20 VanDerWaalsContact O-CG1 3.23Å; S16-I20 WeakPolarHBondContact O-CG1 3.08Å; S16-I20 PolarHBondContact O-N 3.43Å; S16-T80 PolarHBondContact OG-OG1 2.7Å
17Q96.3Very high96.3Very high3 Ų341.9 Ų41.91%0.01421%0.207CC..Hα-helixtrans-60-40.8174.9-67.7-68.6-4600111.5G11 G13 F14 L15 R21 R43 I45 L46G11-Q17 PolarHBondContact O-NE2 3.37Å; G13-Q17 WeakPolarHBondContact O-CG 3.33Å; G13-Q17 PolarHBondContact O-N 3.05Å; F14-Q17 PolarHBondContact O-N 3.45Å; L15-Q17 VanDerWaalsContact C-N 3.34Å; L15-Q17 PolarHBondContact O-N 3.38Å; Q17-R21 PolarHBondContact O-N 3.02Å; Q17-R21 VanDerWaalsContact O-N 3.15Å; Q17-R43 PolarHBondContact NE2-O 2.95Å; Q17-R43 PolarHBondContact OE1-O 3.15Å; Q17-R43 VanDerWaalsContact OE1-O 3.13Å; Q17-I45 HydrophobicContact CB-CG1 4.35Å; Q17-I45 HydrophobicContact CG-CD1 3.99Å; Q17-I45 HydrophobicContact CG-CG1 3.94Å; Q17-L46 HydrophobicContact CB-CD1 4.12Å; Q17-L46 HydrophobicContact CB-CG 4.34Å; Q17-L46 WeakPolarHBondContact O-CD1 3.43Å
18H96.4Very high96.1Very high67 Ų6743.8 Ų43.831%0.3122%0.223SC..Hα-helixtrans-68.2-42.9174.5-75.5-77000112F14 L15 S16 I20 R21 E22F14-H18 AromaticContact CE1-CD2 3.87Å; F14-H18 AromaticContact CE1-NE2 3.99Å; F14-H18 AromaticContact CE2-CD2 3.81Å; F14-H18 AromaticContact CE2-NE2 3.33Å; F14-H18 VanDerWaalsContact CE2-NE2 3.33Å; F14-H18 WeakPolarHBondContact CE2-NE2 3.33Å; F14-H18 AromaticContact CZ-CD2 3.61Å; F14-H18 AromaticContact CZ-NE2 3.26Å; F14-H18 VanDerWaalsContact CZ-NE2 3.26Å; F14-H18 WeakPolarHBondContact CZ-NE2 3.46Å; F14-H18 PolarHBondContact O-CD2 2.73Å; F14-H18 PolarHBondContact O-N 3.25Å; L15-H18 PolarHBondContact O-N 2.8Å; S16-H18 VanDerWaalsContact C-N 3.27Å; S16-H18 PolarHBondContact O-N 3.49Å; H18-I20 PolarHBondContact O-N 2.91Å; H18-R21 WeakPolarHBondContact O-CB 3.45Å; H18-R21 PolarHBondContact O-N 3.15Å; H18-E22 WeakPolarHBondContact O-CG 3.47Å; H18-E22 PolarHBondContact O-N 2.81Å
19L96.2Very high96.1Very high39 Ų3949.1 Ų49.120%0.20425%0.252CS..Hα-helixtrans-59.8-46.7176.2176.760.8000112.2I8 L15 S16 R21 E22 I23 F78I8-L19 HydrophobicContact CD1-CD2 4.02Å; I8-L19 HydrophobicContact CD1-CG 4.23Å; I8-L19 HydrophobicContact CG1-CD2 4.35Å; I8-L19 HydrophobicContact CG2-CD2 4.28Å; L15-L19 PolarHBondContact O-N 3.38Å; S16-L19 PolarHBondContact O-N 2.73Å; L19-R21 VanDerWaalsContact C-N 3.29Å; L19-R21 PolarHBondContact O-N 2.68Å; L19-E22 PolarHBondContact O-N 3.42Å; L19-E22 VanDerWaalsContact O-N 3.15Å; L19-I23 HydrophobicContact CD1-CD1 3.99Å; L19-I23 HydrophobicContact CD1-CG1 4.25Å; L19-I23 HydrophobicContact CG-CD1 3.88Å; L19-I23 WeakPolarHBondContact O-CG1 3.26Å; L19-I23 PolarHBondContact O-N 3.19Å; L19-F78 HydrophobicContact CD1-CD1 4.49Å; L19-F78 HydrophobicContact CD1-CE1 4.35Å; L19-F78 HydrophobicContact CD2-CB 3.65Å; L19-F78 HydrophobicContact CD2-CD1 3.83Å; L19-F78 HydrophobicContact CD2-CD2 4.05Å; L19-F78 HydrophobicContact CD2-CE1 4.47Å; L19-F78 HydrophobicContact CD2-CG 3.58Å
20I97.9Very high96.1Very high0 Ų054.4 Ų54.40%027%0.274CS..Hα-helixtrans-60-42178.2-70165.6000110.4I8 S16 H18 I23 Q24 I34 V36 F42 Y48I8-I20 HydrophobicContact CD1-CD1 4.18Å; I8-I20 HydrophobicContact CD1-CG1 3.44Å; I8-I20 VanDerWaalsContact CD1-CG1 3.44Å; S16-I20 WeakPolarHBondContact O-CB 3.35Å; S16-I20 VanDerWaalsContact O-CG1 3.23Å; S16-I20 WeakPolarHBondContact O-CG1 3.08Å; S16-I20 PolarHBondContact O-N 3.43Å; H18-I20 PolarHBondContact O-N 2.91Å; I20-I23 PolarHBondContact O-N 2.81Å; I20-Q24 HydrophobicContact CG2-CG 4.18Å; I20-Q24 WeakPolarHBondContact O-CB 3.44Å; I20-Q24 WeakPolarHBondContact O-CG 3.42Å; I20-Q24 PolarHBondContact O-N 3.04Å; I20-I34 HydrophobicContact CG1-CG2 4.35Å; I20-I34 HydrophobicContact CG2-CD1 4.27Å; I20-V36 HydrophobicContact CD1-CG1 4.47Å; I20-V36 HydrophobicContact CD1-CG2 4.27Å; I20-F42 HydrophobicContact CD1-CD2 4.27Å; I20-F42 HydrophobicContact CD1-CE2 3.45Å; I20-F42 VanDerWaalsContact CD1-CE2 3.45Å; I20-F42 HydrophobicContact CD1-CZ 4.08Å; I20-F42 HydrophobicContact CG2-CZ 4.42Å; I20-Y48 HydrophobicContact CG2-CE2 4.46Å; I20-Y48 WeakPolarHBondContact CG2-OH 3.36Å
21R97.7Very high96.2Very high76 Ų7654 Ų5429%0.28727%0.27SS..Hα-helixtrans-57.7-49.1173.8170.4170.9171.6-102.8-20.9111.8Q17 H18 L19 I23 Q24 E25 L46 Y48Q17-R21 PolarHBondContact O-N 3.02Å; Q17-R21 VanDerWaalsContact O-N 3.15Å; H18-R21 WeakPolarHBondContact O-CB 3.45Å; H18-R21 PolarHBondContact O-N 3.15Å; L19-R21 VanDerWaalsContact C-N 3.29Å; L19-R21 PolarHBondContact O-N 2.68Å; R21-I23 VanDerWaalsContact C-N 3.34Å; R21-I23 PolarHBondContact O-N 3.39Å; R21-Q24 PolarHBondContact O-N 3Å; R21-E25 HydrophobicContact CG-CG 4.42Å; R21-E25 WeakPolarHBondContact CG-OE1 3.44Å; R21-E25 IonicContact CZ-OE1 3.52Å; R21-E25 IonicContact CZ-OE2 2.73Å; R21-E25 IonicContact NE-OE1 2.72Å; R21-E25 PolarHBondContact NE-OE1 3.09Å; R21-E25 IonicContact NE-OE2 2.72Å; R21-E25 IonicContact NH2-OE1 2.86Å; R21-E25 PolarHBondContact NH2-OE1 3.2Å; R21-E25 IonicContact NH2-OE2 3.14Å; R21-E25 PolarHBondContact NH2-OE2 3.4Å; R21-E25 WeakPolarHBondContact O-CB 3.24Å; R21-E25 WeakPolarHBondContact O-CG 3.34Å; R21-E25 PolarHBondContact O-N 3.33Å; R21-L46 HydrophobicContact CB-CD1 4.34Å; R21-Y48 HydrophobicContact CB-CD1 3.61Å; R21-Y48 HydrophobicContact CB-CE1 4.05Å; R21-Y48 HydrophobicContact CB-CG 4.1Å; R21-Y48 HydrophobicContact CG-CD1 3.91Å; R21-Y48 HydrophobicContact CG-CG 4.08Å
22E97.7Very high96.2Very high78 Ų7858.2 Ų58.236%0.36429%0.293SS..Hα-helixtrans-62.6-40.7-179.8-65.8-61.7133.300111.6H18 L19 E25 L26H18-E22 WeakPolarHBondContact O-CG 3.47Å; H18-E22 PolarHBondContact O-N 2.81Å; L19-E22 PolarHBondContact O-N 3.42Å; L19-E22 VanDerWaalsContact O-N 3.15Å; E22-E25 PolarHBondContact O-N 3.4Å; E22-L26 VanDerWaalsContact O-CB 3.23Å; E22-L26 WeakPolarHBondContact O-CB 3.32Å; E22-L26 WeakPolarHBondContact O-CG 3.43Å; E22-L26 PolarHBondContact O-N 2.79Å; E22-L26 WeakPolarHBondContact OE2-CD1 3.26Å
23I97.4Very high96.3Very high1 Ų158.8 Ų58.81%0.00529%0.292CS..Hα-helixtrans-62.7-45.4175.5-65.2165.9000110.6V6 I8 L19 I20 R21 E25 W27 V31 I34 I52 F78V6-I23 HydrophobicContact CG1-CD1 4.09Å; I8-I23 HydrophobicContact CD1-CD1 3.9Å; L19-I23 HydrophobicContact CD1-CD1 3.99Å; L19-I23 HydrophobicContact CD1-CG1 4.25Å; L19-I23 HydrophobicContact CG-CD1 3.88Å; L19-I23 WeakPolarHBondContact O-CG1 3.26Å; L19-I23 PolarHBondContact O-N 3.19Å; I20-I23 PolarHBondContact O-N 2.81Å; R21-I23 VanDerWaalsContact C-N 3.34Å; R21-I23 PolarHBondContact O-N 3.39Å; I23-E25 VanDerWaalsContact C-N 3.32Å; I23-E25 PolarHBondContact O-N 3.13Å; I23-W27 HydrophobicContact CG1-CD2 4.37Å; I23-W27 HydrophobicContact CG1-CE3 4.05Å; I23-W27 HydrophobicContact CG1-CZ3 4.39Å; I23-W27 HydrophobicContact CG2-CB 4.16Å; I23-W27 HydrophobicContact CG2-CE3 4.29Å; I23-W27 WeakPolarHBondContact O-CA 3.29Å; I23-W27 WeakPolarHBondContact O-CB 3.24Å; I23-W27 PolarHBondContact O-N 2.79Å; I23-V31 HydrophobicContact CG2-CB 4.5Å; I23-V31 HydrophobicContact CG2-CG2 4.04Å; I23-I34 HydrophobicContact CB-CD1 4.15Å; I23-I34 HydrophobicContact CG2-CD1 3.63Å; I23-I34 HydrophobicContact CG2-CG1 4.04Å; I23-I52 HydrophobicContact CG2-CD1 3.77Å; I23-I52 WeakPolarHBondContact O-CD1 3.47Å; I23-F78 HydrophobicContact CD1-CE2 4.4Å
24Q98Very high96.5Very high5 Ų557.4 Ų57.42%0.02328%0.278CS..Hα-helixtrans-61.7-37.7178.8-72.8-80.811.500113.1I20 R21 I34 Y48 S51 I52I20-Q24 HydrophobicContact CG2-CG 4.18Å; I20-Q24 WeakPolarHBondContact O-CB 3.44Å; I20-Q24 WeakPolarHBondContact O-CG 3.42Å; I20-Q24 PolarHBondContact O-N 3.04Å; R21-Q24 PolarHBondContact O-N 3Å; Q24-I34 HydrophobicContact CG-CD1 4.17Å; Q24-Y48 HydrophobicContact CB-CD2 3.84Å; Q24-Y48 HydrophobicContact CB-CE2 4.15Å; Q24-Y48 HydrophobicContact CG-CD2 3.9Å; Q24-Y48 HydrophobicContact CG-CE2 3.66Å; Q24-S51 PolarHBondContact O-OG 3.38Å; Q24-S51 VanDerWaalsContact O-OG 3.07Å; Q24-S51 PolarHBondContact OE1-OG 2.81Å; Q24-I52 PolarHBondContact NE2-O 2.91Å
25E96.4Very high96.7Very high86 Ų8651 Ų5140%0.40225%0.249SC..Hα-helixtrans-84.1-33.1-177.5-71.1178.1-173.600112.7R21 E22 I23 Y48R21-E25 HydrophobicContact CG-CG 4.42Å; R21-E25 WeakPolarHBondContact CG-OE1 3.44Å; R21-E25 IonicContact CZ-OE1 3.52Å; R21-E25 IonicContact CZ-OE2 2.73Å; R21-E25 IonicContact NE-OE1 2.72Å; R21-E25 PolarHBondContact NE-OE1 3.09Å; R21-E25 IonicContact NE-OE2 2.72Å; R21-E25 IonicContact NH2-OE1 2.86Å; R21-E25 PolarHBondContact NH2-OE1 3.2Å; R21-E25 IonicContact NH2-OE2 3.14Å; R21-E25 PolarHBondContact NH2-OE2 3.4Å; R21-E25 WeakPolarHBondContact O-CB 3.24Å; R21-E25 WeakPolarHBondContact O-CG 3.34Å; R21-E25 PolarHBondContact O-N 3.33Å; E22-E25 PolarHBondContact O-N 3.4Å; I23-E25 VanDerWaalsContact C-N 3.32Å; I23-E25 PolarHBondContact O-N 3.13Å; E25-Y48 WeakPolarHBondContact OE1-CB 3.19Å
26L96.7Very high96.9Very high103 Ų10345.9 Ų45.954%0.53922%0.222SC..Hα-helixtrans-111.6-23.4-168.6-56.6179.1000114.6E22E22-L26 VanDerWaalsContact O-CB 3.23Å; E22-L26 WeakPolarHBondContact O-CB 3.32Å; E22-L26 WeakPolarHBondContact O-CG 3.43Å; E22-L26 PolarHBondContact O-N 2.79Å; E22-L26 WeakPolarHBondContact OE2-CD1 3.26Å
27W96.4Very high97Very high83 Ų8345.9 Ų45.931%0.31422%0.222SC..  trans-119.317.1-167.6-60.67.6000113.5I23 D29 K30 V31 F78I23-W27 HydrophobicContact CG1-CD2 4.37Å; I23-W27 HydrophobicContact CG1-CE3 4.05Å; I23-W27 HydrophobicContact CG1-CZ3 4.39Å; I23-W27 HydrophobicContact CG2-CB 4.16Å; I23-W27 HydrophobicContact CG2-CE3 4.29Å; I23-W27 WeakPolarHBondContact O-CA 3.29Å; I23-W27 WeakPolarHBondContact O-CB 3.24Å; I23-W27 PolarHBondContact O-N 2.79Å; W27-D29 PolarHBondContact O-N 3.04Å; W27-D29 VanDerWaalsContact O-N 3.12Å; W27-K30 PolarHBondContact O-N 3.4Å; W27-V31 HydrophobicContact CB-CG2 3.93Å; W27-V31 HydrophobicContact CE3-CG2 3.95Å; W27-V31 PolarHBondContact O-N 2.89Å; W27-F78 AromaticContact CH2-CZ 3.92Å; W27-F78 HydrophobicContact CH2-CZ 3.92Å; W27-F78 HydrophobicContact CZ3-CE2 4.26Å; W27-F78 HydrophobicContact CZ3-CZ 4.12Å
28A93.8Very high97Very high40 Ų4047 Ų4733%0.33123%0.228SC..THydrogen-bonded Turntrans-55.8-29.3-178.200000114.5K3 S51K3-A28 PolarHBondContact NZ-O 2.89Å; A28-S51 VanDerWaalsContact CB-OG 3.3Å; A28-S51 WeakPolarHBondContact CB-OG 3.35Å
29D95.5Very high97Very high113 Ų11349 Ų4960%0.60424%0.236SC*.THydrogen-bonded Turntrans-84.8-14.9177.765-42.8000113.6K3 W27K3-D29 WeakPolarHBondContact CE-O 3.23Å; W27-D29 PolarHBondContact O-N 3.04Å; W27-D29 VanDerWaalsContact O-N 3.12Å
30K95.9Very high97Very high111 Ų11154 Ų5448%0.48326%0.256SS..THydrogen-bonded Turntrans-108-32.1-173.5-63.6172.2-170.8169.70113.6K3 D4 W27K3-K30 CarbonylContact C-O 3.52Å; K3-K30 VanDerWaalsContact CA-O 3.23Å; K3-K30 WeakPolarHBondContact CA-O 3.4Å; K3-K30 WeakPolarHBondContact CB-O 3.42Å; D4-K30 PolarHBondContact N-O 3.12Å; W27-K30 PolarHBondContact O-N 3.4Å
31V97Very high97Very high1 Ų157.3 Ų57.31%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-100138.4-176.2178.70000110.1K3 D4 V6 I23 W27 E33 I34 I52K3-V31 PolarHBondContact NZ-O 2.92Å; D4-V31 HydrophobicContact CB-CG2 4.33Å; D4-V31 CarbonylContact O-C 3.49Å; D4-V31 WeakPolarHBondContact O-CA 3.26Å; V6-V31 HydrophobicContact CB-CG1 4.37Å; V6-V31 HydrophobicContact CG2-CB 4.48Å; V6-V31 HydrophobicContact CG2-CG1 3.87Å; V6-V31 HydrophobicContact CG2-CG2 3.73Å; I23-V31 HydrophobicContact CG2-CB 4.5Å; I23-V31 HydrophobicContact CG2-CG2 4.04Å; W27-V31 HydrophobicContact CB-CG2 3.93Å; W27-V31 HydrophobicContact CE3-CG2 3.95Å; W27-V31 PolarHBondContact O-N 2.89Å; V31-E33 WeakPolarHBondContact CG1-O 3.33Å; V31-I34 HydrophobicContact CG1-CG1 4.2Å; V31-I52 HydrophobicContact CB-CD1 3.87Å; V31-I52 HydrophobicContact CB-CG1 4.49Å; V31-I52 HydrophobicContact CB-CG2 4.41Å; V31-I52 HydrophobicContact CG1-CD1 4.18Å; V31-I52 HydrophobicContact CG1-CG2 3.77Å
32D97.7Very high97Very high89 Ų8955.3 Ų55.348%0.47627%0.271SS..EExtended strand (participates in β ladder)trans-89.5-48.5175.7-156.845.6000110.8K3 D4 P53K3-D32 HydrophobicContact CB-CB 3.69Å; K3-D32 HydrophobicContact CD-CB 4.29Å; D4-D32 PolarHBondContact O-N 2.91Å; D32-P53 VanDerWaalsContact O-CD 3.24Å; D32-P53 WeakPolarHBondContact O-CD 3.42Å; D32-P53 VanDerWaalsContact O-CG 3.26Å; D32-P53 WeakPolarHBondContact O-CG 3.5Å
33E98Very high96.9Very high42 Ų4260.2 Ų60.220%0.19629%0.286CS..EExtended strand (participates in β ladder)trans-150.1154.2177.164.8179.6-174.100112I5 V6 V31 R35 P53I5-E33 HydrophobicContact CB-CG 4.46Å; I5-E33 HydrophobicContact CG1-CG 4.19Å; I5-E33 HydrophobicContact CG2-CG 3.96Å; V6-E33 PolarHBondContact N-O 3.34Å; V31-E33 WeakPolarHBondContact CG1-O 3.33Å; E33-R35 HydrophobicContact CG-CG 4.45Å; E33-R35 IonicContact OE1-CZ 3.56Å; E33-R35 IonicContact OE1-NE 2.85Å; E33-R35 PolarHBondContact OE1-NE 3.38Å; E33-R35 IonicContact OE1-NH2 3.38Å; E33-R35 PolarHBondContact OE1-NH2 2.84Å; E33-P53 HydrophobicContact CB-CG 3.96Å
34I98.3Very high96.9Very high0 Ų063.7 Ų63.70%030%0.301CS..EExtended strand (participates in β ladder)trans-108.8123.2170.2-57.9166.5000107.6V6 I8 I20 I23 Q24 V31 V36 I52 P53 V54 K55V6-I34 CarbonylContact O-C 3.6Å; V6-I34 WeakPolarHBondContact O-CA 3.37Å; I8-I34 HydrophobicContact CD1-CG2 3.75Å; I8-I34 HydrophobicContact CG1-CG2 4.28Å; I20-I34 HydrophobicContact CG1-CG2 4.35Å; I20-I34 HydrophobicContact CG2-CD1 4.27Å; I23-I34 HydrophobicContact CB-CD1 4.15Å; I23-I34 HydrophobicContact CG2-CD1 3.63Å; I23-I34 HydrophobicContact CG2-CG1 4.04Å; Q24-I34 HydrophobicContact CG-CD1 4.17Å; V31-I34 HydrophobicContact CG1-CG1 4.2Å; I34-V36 HydrophobicContact CG2-CG2 4.23Å; I34-I52 HydrophobicContact CD1-CB 4.31Å; I34-I52 HydrophobicContact CD1-CD1 4.35Å; I34-I52 HydrophobicContact CD1-CG2 4.17Å; I34-I52 HydrophobicContact CG1-CG2 3.87Å; I34-P53 PolarHBondContact N-O 2.99Å; I34-V54 HydrophobicContact CB-CG2 4.42Å; I34-V54 CarbonylContact O-C 3.6Å; I34-V54 VanDerWaalsContact O-CA 3.28Å; I34-V54 WeakPolarHBondContact O-CA 3.41Å; I34-K55 PolarHBondContact O-N 3.41Å
35R98.2Very high96.7Very high24 Ų2469.2 Ų69.29%0.09133%0.33CS..EExtended strand (participates in β ladder)trans-103.5127.6174.5-61.7-179.3-175.3171.45.3109.4I5 V6 V7 I8 E33 K55 F57 P70 T72I5-R35 HydrophobicContact CG2-CG 4.48Å; I5-R35 VanDerWaalsContact CG2-CZ 3.45Å; V6-R35 PolarHBondContact O-N 3.21Å; V7-R35 CarbonylContact C-O 3.49Å; V7-R35 WeakPolarHBondContact CA-O 3.23Å; V7-R35 HydrophobicContact CB-CB 4.45Å; V7-R35 HydrophobicContact CG2-CB 3.83Å; V7-R35 HydrophobicContact CG2-CG 4.39Å; I8-R35 PolarHBondContact N-O 2.89Å; E33-R35 HydrophobicContact CG-CG 4.45Å; E33-R35 IonicContact OE1-CZ 3.56Å; E33-R35 IonicContact OE1-NE 2.85Å; E33-R35 PolarHBondContact OE1-NE 3.38Å; E33-R35 IonicContact OE1-NH2 3.38Å; E33-R35 PolarHBondContact OE1-NH2 2.84Å; R35-K55 CarbonylContact C-O 3.41Å; R35-K55 VanDerWaalsContact CA-O 3.32Å; R35-K55 WeakPolarHBondContact CA-O 3.34Å; R35-F57 HydrophobicContact CB-CD2 4.35Å; R35-F57 HydrophobicContact CB-CE2 4.05Å; R35-F57 HydrophobicContact CG-CE2 4.02Å; R35-P70 WeakPolarHBondContact CD-O 3.45Å; R35-P70 PolarHBondContact NH1-O 2.98Å; R35-T72 PolarHBondContact NH1-O 3.28Å; R35-T72 PolarHBondContact NH2-O 2.98Å
36V98.2Very high96.7Very high2 Ų267.1 Ų67.11%0.01232%0.321CS..EExtended strand (participates in β ladder)trans-113.9117.3-173-164.30000107.7I20 I34 F42 V54 K55 F57I20-V36 HydrophobicContact CD1-CG1 4.47Å; I20-V36 HydrophobicContact CD1-CG2 4.27Å; I34-V36 HydrophobicContact CG2-CG2 4.23Å; V36-F42 HydrophobicContact CG1-CB 4.25Å; V36-F42 HydrophobicContact CG1-CD2 3.74Å; V36-F42 HydrophobicContact CG1-CE2 4.47Å; V36-F42 HydrophobicContact CG1-CG 4.23Å; V36-F42 HydrophobicContact CG2-CD2 4.31Å; V36-F42 HydrophobicContact CG2-CG 4.49Å; V36-V54 HydrophobicContact CG2-CG1 3.23Å; V36-K55 PolarHBondContact N-O 2.84Å; V36-F57 PolarHBondContact O-N 2.8Å
37I97.5Very high96.7Very high1 Ų169.6 Ų69.61%0.00534%0.335CS..EExtended strand (participates in β ladder)trans-109.7119.9177.5-47.3175.4000108.3V7 I8 T9 G10 G11 F57 A59 I61 P70 L71V7-I37 HydrophobicContact CG1-CD1 3.59Å; V7-I37 HydrophobicContact CG1-CG1 4.05Å; I8-I37 PolarHBondContact O-N 2.73Å; T9-I37 CarbonylContact C-O 3.56Å; T9-I37 WeakPolarHBondContact CA-O 3.41Å; T9-I37 HydrophobicContact CG2-CD1 4.3Å; G10-I37 PolarHBondContact N-O 3.34Å; G11-I37 PolarHBondContact N-O 2.73Å; I37-F57 WeakPolarHBondContact CA-O 3.05Å; I37-F57 HydrophobicContact CG1-CB 4.47Å; I37-A59 HydrophobicContact CG2-CB 3.96Å; I37-I61 HydrophobicContact CB-CG2 4.43Å; I37-I61 HydrophobicContact CG2-CG2 3.75Å; I37-P70 HydrophobicContact CD1-CB 3.29Å; I37-P70 HydrophobicContact CD1-CG 4.06Å; I37-P70 HydrophobicContact CG1-CB 3.69Å; I37-P70 HydrophobicContact CG1-CG 4.28Å; I37-L71 HydrophobicContact CD1-CD2 4.17Å
38D97.3Very high96.7Very high27 Ų2765.9 Ų65.914%0.14432%0.321CS..EExtended strand (participates in β ladder)trans-157155.6175-159-56.1000109.9G10 G11 S12 K40 F57 I58 A59G10-D38 WeakPolarHBondContact CA-OD2 3.49Å; G11-D38 PolarHBondContact N-OD2 3.07Å; S12-D38 WeakPolarHBondContact CA-OD2 3.34Å; S12-D38 VanDerWaalsContact CB-OD2 3.29Å; S12-D38 WeakPolarHBondContact CB-OD2 3.34Å; S12-D38 PolarHBondContact N-OD2 2.83Å; D38-K40 WeakPolarHBondContact CB-O 3.37Å; D38-K40 PolarHBondContact O-N 2.6Å; D38-K40 PolarHBondContact OD1-N 2.72Å; D38-F57 PolarHBondContact N-O 3.01Å; D38-I58 WeakPolarHBondContact O-CA 3.08Å; D38-A59 CarbonylContact C-O 3.22Å; D38-A59 VanDerWaalsContact C-O 3.22Å; D38-A59 PolarHBondContact O-N 3.36Å; D38-A59 VanDerWaalsContact O-N 3.13Å
39K96.1Very high96.8Very high109 Ų10970.7 Ų70.747%0.47434%0.341SS..SBendtrans-67.8-20.1169.6-74.6-171.2-91.9-104.40112.5A59 D60K39-A59 PolarHBondContact N-O 3.47Å; K39-D60 HydrophobicContact CD-CB 4.16Å; K39-D60 WeakPolarHBondContact CD-OD2 3.28Å; K39-D60 HydrophobicContact CG-CB 4.01Å; K39-D60 IonicContact NZ-OD1 2.77Å; K39-D60 PolarHBondContact NZ-OD1 3.46Å; K39-D60 IonicContact NZ-OD2 2.73Å; K39-D60 PolarHBondContact NZ-OD2 2.64Å
40K96.1Very high96.8Very high144 Ų14470.9 Ų70.963%0.62634%0.338SS*.SBendtrans-109.9146.7-178.4-65.2178.1-176.41730110.9S12 D38 F42S12-K40 PolarHBondContact OG-O 2.86Å; D38-K40 WeakPolarHBondContact CB-O 3.37Å; D38-K40 PolarHBondContact O-N 2.6Å; D38-K40 PolarHBondContact OD1-N 2.72Å; K40-F42 PolarHBondContact O-N 2.66Å
41P97.3Very high96.8Very high69 Ų6968.9 Ų68.945%0.44834%0.338SS..  trans-63.9137.317926.3-34.1000112.6S12 R43 E56 I58S12-P41 PolarHBondContact OG-O 3.38Å; P41-R43 PolarHBondContact O-N 3.43Å; P41-E56 VanDerWaalsContact C-OE1 3.27Å; P41-E56 WeakPolarHBondContact CA-OE1 3.12Å; P41-E56 VanDerWaalsContact CB-OE1 3.28Å; P41-E56 WeakPolarHBondContact CB-OE1 3.38Å; P41-I58 HydrophobicContact CB-CD1 4.1Å
42F97.5Very high96.9Very high33 Ų3369.1 Ų69.115%0.14534%0.34CS..  trans-64.9129.1175.3178.9-102.6000109.6S12 I20 V36 K40 K44 V54 E56S12-F42 VanDerWaalsContact OG-CA 3.28Å; S12-F42 WeakPolarHBondContact OG-CA 3.49Å; S12-F42 PolarHBondContact OG-N 2.85Å; I20-F42 HydrophobicContact CD1-CD2 4.27Å; I20-F42 HydrophobicContact CD1-CE2 3.45Å; I20-F42 VanDerWaalsContact CD1-CE2 3.45Å; I20-F42 HydrophobicContact CD1-CZ 4.08Å; I20-F42 HydrophobicContact CG2-CZ 4.42Å; V36-F42 HydrophobicContact CG1-CB 4.25Å; V36-F42 HydrophobicContact CG1-CD2 3.74Å; V36-F42 HydrophobicContact CG1-CE2 4.47Å; V36-F42 HydrophobicContact CG1-CG 4.23Å; V36-F42 HydrophobicContact CG2-CD2 4.31Å; V36-F42 HydrophobicContact CG2-CG 4.49Å; K40-F42 PolarHBondContact O-N 2.66Å; F42-K44 HydrophobicContact CE1-CB 4.34Å; F42-V54 HydrophobicContact CD1-CG1 4.08Å; F42-V54 HydrophobicContact CE1-CG1 3.9Å; F42-V54 HydrophobicContact CZ-CG1 4.28Å; F42-E56 HydrophobicContact CB-CG 4.32Å; F42-E56 PolarHBondContact N-OE1 3.28Å
43R96.4Very high96.9Very high181 Ų18168.7 Ų68.768%0.68334%0.342SS*.  trans-133.4121.8172.1-63.8-176.4-178.2-164.3-0.5107.7Q17 P41 I45Q17-R43 PolarHBondContact NE2-O 2.95Å; Q17-R43 PolarHBondContact OE1-O 3.15Å; Q17-R43 VanDerWaalsContact OE1-O 3.13Å; P41-R43 PolarHBondContact O-N 3.43Å; R43-I45 HydrophobicContact CB-CG2 4.41Å; R43-I45 PolarHBondContact O-N 3.36Å; R43-I45 VanDerWaalsContact O-N 3.09Å
44K96.3Very high96.9Very high74 Ų7468.6 Ų68.632%0.32234%0.344SS..  trans-65.4109.2168.7177.7-178.8177-163.20109.1F42 L46 Y48 E50F42-K44 HydrophobicContact CE1-CB 4.34Å; K44-L46 WeakPolarHBondContact CE-O 3.37Å; K44-L46 WeakPolarHBondContact CG-O 3.06Å; K44-Y48 HydrophobicContact CD-CE1 4.33Å; K44-Y48 HydrophobicContact CD-CE2 4.13Å; K44-Y48 WeakPolarHBondContact CE-O 3.32Å; K44-Y48 HydrophobicContact CG-CE1 3.89Å; K44-Y48 HydrophobicContact CG-CE2 4.48Å; K44-Y48 PolarHBondContact NZ-O 2.85Å; K44-E50 HydrophobicContact CD-CG 4.15Å; K44-E50 VanDerWaalsContact CD-OE2 3.26Å; K44-E50 WeakPolarHBondContact CD-OE2 3.32Å; K44-E50 IonicContact NZ-OE2 3.53Å; K44-E50 PolarHBondContact NZ-OE2 3.2Å
45I94.9Very high96.9Very high121 Ų12172.9 Ų72.962%0.62136%0.362SS*.  trans-106-18.2177.659.8172.8000113Q17 R43Q17-I45 HydrophobicContact CB-CG1 4.35Å; Q17-I45 HydrophobicContact CG-CD1 3.99Å; Q17-I45 HydrophobicContact CG-CG1 3.94Å; R43-I45 HydrophobicContact CB-CG2 4.41Å; R43-I45 PolarHBondContact O-N 3.36Å; R43-I45 VanDerWaalsContact O-N 3.09Å
46L96.2Very high96.9Very high43 Ų4375.9 Ų75.923%0.22538%0.378CS..SBendtrans-94148.9177.3-58.2-176.4000110.7Q17 R21 K44 Y48Q17-L46 HydrophobicContact CB-CD1 4.12Å; Q17-L46 HydrophobicContact CB-CG 4.34Å; Q17-L46 WeakPolarHBondContact O-CD1 3.43Å; R21-L46 HydrophobicContact CB-CD1 4.34Å; K44-L46 WeakPolarHBondContact CE-O 3.37Å; K44-L46 WeakPolarHBondContact CG-O 3.06Å; L46-Y48 HydrophobicContact CB-CD1 3.85Å; L46-Y48 HydrophobicContact CB-CE1 4.01Å; L46-Y48 WeakPolarHBondContact O-CD1 3.28Å; L46-Y48 PolarHBondContact O-N 3.24Å
47N96.3Very high96.9Very high154 Ų15476.9 Ų76.982%0.82438%0.382SS*.  trans-86.7101.9177.3-173.733.5000110.4
48Y95.7Very high96.9Very high6 Ų681.7 Ų81.72%0.02441%0.406CS..  trans-146.2161.7173.758.5-97.2000110.5I20 R21 Q24 E25 K44 L46 E50I20-Y48 HydrophobicContact CG2-CE2 4.46Å; I20-Y48 WeakPolarHBondContact CG2-OH 3.36Å; R21-Y48 HydrophobicContact CB-CD1 3.61Å; R21-Y48 HydrophobicContact CB-CE1 4.05Å; R21-Y48 HydrophobicContact CB-CG 4.1Å; R21-Y48 HydrophobicContact CG-CD1 3.91Å; R21-Y48 HydrophobicContact CG-CG 4.08Å; Q24-Y48 HydrophobicContact CB-CD2 3.84Å; Q24-Y48 HydrophobicContact CB-CE2 4.15Å; Q24-Y48 HydrophobicContact CG-CD2 3.9Å; Q24-Y48 HydrophobicContact CG-CE2 3.66Å; E25-Y48 WeakPolarHBondContact OE1-CB 3.19Å; K44-Y48 HydrophobicContact CD-CE1 4.33Å; K44-Y48 HydrophobicContact CD-CE2 4.13Å; K44-Y48 WeakPolarHBondContact CE-O 3.32Å; K44-Y48 HydrophobicContact CG-CE1 3.89Å; K44-Y48 HydrophobicContact CG-CE2 4.48Å; K44-Y48 PolarHBondContact NZ-O 2.85Å; L46-Y48 HydrophobicContact CB-CD1 3.85Å; L46-Y48 HydrophobicContact CB-CE1 4.01Å; L46-Y48 WeakPolarHBondContact O-CD1 3.28Å; L46-Y48 PolarHBondContact O-N 3.24Å; Y48-E50 HydrophobicContact CD2-CG 4.26Å; Y48-E50 HydrophobicContact CE2-CG 3.77Å
49N95.9Very high96.9Very high141 Ų14180.8 Ų80.875%0.75440%0.402SS*.  trans-80.9130.9175.4-69.2-29.6000110.3S51N49-S51 PolarHBondContact O-N 2.72Å
50E95.9Very high96.8Very high116 Ų11677.2 Ų77.254%0.54239%0.389SS..  trans-88.3100.4176.2-72.2163.2102.100109K44 Y48K44-E50 HydrophobicContact CD-CG 4.15Å; K44-E50 VanDerWaalsContact CD-OE2 3.26Å; K44-E50 WeakPolarHBondContact CD-OE2 3.32Å; K44-E50 IonicContact NZ-OE2 3.53Å; K44-E50 PolarHBondContact NZ-OE2 3.2Å; Y48-E50 HydrophobicContact CD2-CG 4.26Å; Y48-E50 HydrophobicContact CE2-CG 3.77Å
51S96.4Very high96.5Very high70 Ų7071 Ų7149%0.4936%0.362SS..  trans-101.9-25.4176.866.30000112.4Q24 A28 N49Q24-S51 PolarHBondContact O-OG 3.38Å; Q24-S51 VanDerWaalsContact O-OG 3.07Å; Q24-S51 PolarHBondContact OE1-OG 2.81Å; A28-S51 VanDerWaalsContact CB-OG 3.3Å; A28-S51 WeakPolarHBondContact CB-OG 3.35Å; N49-S51 PolarHBondContact O-N 2.72Å
52I98.3Very high96.2Very high6 Ų669.2 Ų69.23%0.03135%0.35CS..SBendtrans-108.9132.8179.5-56.3159.8000108.5I23 Q24 V31 I34I23-I52 HydrophobicContact CG2-CD1 3.77Å; I23-I52 WeakPolarHBondContact O-CD1 3.47Å; Q24-I52 PolarHBondContact NE2-O 2.91Å; V31-I52 HydrophobicContact CB-CD1 3.87Å; V31-I52 HydrophobicContact CB-CG1 4.49Å; V31-I52 HydrophobicContact CB-CG2 4.41Å; V31-I52 HydrophobicContact CG1-CD1 4.18Å; V31-I52 HydrophobicContact CG1-CG2 3.77Å; I34-I52 HydrophobicContact CD1-CB 4.31Å; I34-I52 HydrophobicContact CD1-CD1 4.35Å; I34-I52 HydrophobicContact CD1-CG2 4.17Å; I34-I52 HydrophobicContact CG1-CG2 3.87Å
53P98.1Very high95.9Very high80 Ų8072.1 Ų72.152%0.51936%0.364SS..  trans-62.3137.6174.825.9-34.1000111.3D32 E33 I34D32-P53 VanDerWaalsContact O-CD 3.24Å; D32-P53 WeakPolarHBondContact O-CD 3.42Å; D32-P53 VanDerWaalsContact O-CG 3.26Å; D32-P53 WeakPolarHBondContact O-CG 3.5Å; E33-P53 HydrophobicContact CB-CG 3.96Å; I34-P53 PolarHBondContact N-O 2.99Å
54V98.4Very high95.4Very high40 Ų4069.5 Ų69.524%0.24236%0.359CS..EExtended strand (participates in β ladder)trans-109.2113.3175.6-175.70000108.3I34 V36 F42I34-V54 HydrophobicContact CB-CG2 4.42Å; I34-V54 CarbonylContact O-C 3.6Å; I34-V54 VanDerWaalsContact O-CA 3.28Å; I34-V54 WeakPolarHBondContact O-CA 3.41Å; V36-V54 HydrophobicContact CG2-CG1 3.23Å; F42-V54 HydrophobicContact CD1-CG1 4.08Å; F42-V54 HydrophobicContact CE1-CG1 3.9Å; F42-V54 HydrophobicContact CZ-CG1 4.28Å
55K98.3Very high95.1Very high89 Ų8971.9 Ų71.939%0.38738%0.375SS..EExtended strand (participates in β ladder)trans-99123.7175.1-171.4178.1175.5-168.20109.5I34 R35 V36 F57 E69I34-K55 PolarHBondContact O-N 3.41Å; R35-K55 CarbonylContact C-O 3.41Å; R35-K55 VanDerWaalsContact CA-O 3.32Å; R35-K55 WeakPolarHBondContact CA-O 3.34Å; V36-K55 PolarHBondContact N-O 2.84Å; K55-F57 HydrophobicContact CB-CE2 4.31Å; K55-F57 HydrophobicContact CD-CE2 3.72Å; K55-F57 HydrophobicContact CD-CZ 3.59Å; K55-F57 HydrophobicContact CG-CD2 4.45Å; K55-F57 HydrophobicContact CG-CE2 3.76Å; K55-F57 HydrophobicContact CG-CZ 4.08Å; K55-E69 IonicContact NZ-OE1 3.15Å; K55-E69 PolarHBondContact NZ-OE1 3.11Å; K55-E69 VanDerWaalsContact NZ-OE1 3.15Å
56E98Very high95Very high88 Ų8870.3 Ų70.341%0.41137%0.366SS..EExtended strand (participates in β ladder)trans-92.3139.7-179.3175.3-177.6-141.500111.5P41 F42 I58P41-E56 VanDerWaalsContact C-OE1 3.27Å; P41-E56 WeakPolarHBondContact CA-OE1 3.12Å; P41-E56 VanDerWaalsContact CB-OE1 3.28Å; P41-E56 WeakPolarHBondContact CB-OE1 3.38Å; F42-E56 HydrophobicContact CB-CG 4.32Å; F42-E56 PolarHBondContact N-OE1 3.28Å; E56-I58 HydrophobicContact CG-CD1 3.92Å; E56-I58 HydrophobicContact CG-CG1 4.48Å; E56-I58 VanDerWaalsContact OE1-CD1 3.31Å; E56-I58 WeakPolarHBondContact OE1-CD1 3.35Å
57F98.2Very high94.7Very high23 Ų2368.6 Ų68.610%0.10136%0.357CS..EExtended strand (participates in β ladder)trans-130.7115.8169.5-64.9-89.8000109.3R35 V36 I37 D38 K55 A59 E69 P70R35-F57 HydrophobicContact CB-CD2 4.35Å; R35-F57 HydrophobicContact CB-CE2 4.05Å; R35-F57 HydrophobicContact CG-CE2 4.02Å; V36-F57 PolarHBondContact O-N 2.8Å; I37-F57 WeakPolarHBondContact CA-O 3.05Å; I37-F57 HydrophobicContact CG1-CB 4.47Å; D38-F57 PolarHBondContact N-O 3.01Å; K55-F57 HydrophobicContact CB-CE2 4.31Å; K55-F57 HydrophobicContact CD-CE2 3.72Å; K55-F57 HydrophobicContact CD-CZ 3.59Å; K55-F57 HydrophobicContact CG-CD2 4.45Å; K55-F57 HydrophobicContact CG-CE2 3.76Å; K55-F57 HydrophobicContact CG-CZ 4.08Å; F57-A59 PolarHBondContact O-N 3.27Å; F57-E69 HydrophobicContact CE1-CG 3.91Å; F57-E69 WeakPolarHBondContact CE1-OE1 3.28Å; F57-E69 HydrophobicContact CZ-CG 4.41Å; F57-P70 HydrophobicContact CB-CB 4.48Å; F57-P70 HydrophobicContact CB-CG 3.9Å; F57-P70 HydrophobicContact CD1-CB 4.39Å; F57-P70 HydrophobicContact CD1-CG 3.68Å; F57-P70 HydrophobicContact CD2-CB 4.1Å; F57-P70 HydrophobicContact CD2-CG 4.2Å; F57-P70 HydrophobicContact CE1-CG 4.14Å; F57-P70 HydrophobicContact CE2-CB 4.35Å; F57-P70 HydrophobicContact CG-CB 4.09Å; F57-P70 HydrophobicContact CG-CG 3.68Å
58I97.9Very high94.5Very high102 Ų10266.2 Ų66.252%0.52334%0.344SS..EExtended strand (participates in β ladder)trans-84.8105.7173.2-52.4-58.5000107.9D38 P41 E56D38-I58 WeakPolarHBondContact O-CA 3.08Å; P41-I58 HydrophobicContact CB-CD1 4.1Å; E56-I58 HydrophobicContact CG-CD1 3.92Å; E56-I58 HydrophobicContact CG-CG1 4.48Å; E56-I58 VanDerWaalsContact OE1-CD1 3.31Å; E56-I58 WeakPolarHBondContact OE1-CD1 3.35Å
59A96.4Very high94.3Very high7 Ų771.7 Ų71.76%0.05837%0.37CS..  trans-155.2155.7-176.400000111.3I37 D38 K39 F57 E66I37-A59 HydrophobicContact CG2-CB 3.96Å; D38-A59 CarbonylContact C-O 3.22Å; D38-A59 VanDerWaalsContact C-O 3.22Å; D38-A59 PolarHBondContact O-N 3.36Å; D38-A59 VanDerWaalsContact O-N 3.13Å; K39-A59 PolarHBondContact N-O 3.47Å; F57-A59 PolarHBondContact O-N 3.27Å; A59-E66 VanDerWaalsContact CA-OE2 3.22Å; A59-E66 WeakPolarHBondContact CA-OE2 3.29Å; A59-E66 HydrophobicContact CB-CB 3.81Å; A59-E66 WeakPolarHBondContact CB-OE2 3.4Å
60D93.8Very high94.2Very high35 Ų3565.1 Ų65.119%0.18733%0.334CS..  trans-97117.4165.5-159.7-7.8000109.8K39 V62 E63 E66K39-D60 HydrophobicContact CD-CB 4.16Å; K39-D60 WeakPolarHBondContact CD-OD2 3.28Å; K39-D60 HydrophobicContact CG-CB 4.01Å; K39-D60 IonicContact NZ-OD1 2.77Å; K39-D60 PolarHBondContact NZ-OD1 3.46Å; K39-D60 IonicContact NZ-OD2 2.73Å; K39-D60 PolarHBondContact NZ-OD2 2.64Å; D60-V62 PolarHBondContact O-N 3.21Å; D60-E63 HydrophobicContact CB-CG 4.19Å; D60-E63 WeakPolarHBondContact O-CB 3.36Å; D60-E63 PolarHBondContact O-N 2.97Å; D60-E66 PolarHBondContact N-OE2 3.14Å
61I90.8Very high94Very high14 Ų1460.2 Ų60.27%0.07231%0.312CS..THydrogen-bonded Turntrans-67.1-6.7-176.858.8146.6000114.5T9 I37 E63 I67 H79 A81 V106T9-I61 HydrophobicContact CG2-CG2 4.07Å; I37-I61 HydrophobicContact CB-CG2 4.43Å; I37-I61 HydrophobicContact CG2-CG2 3.75Å; I61-E63 VanDerWaalsContact C-N 3.31Å; I61-I67 HydrophobicContact CB-CG2 4.35Å; I61-I67 HydrophobicContact CG2-CG2 4.2Å; I61-H79 WeakPolarHBondContact CD1-CE1 3.29Å; I61-A81 HydrophobicContact CD1-CB 3.37Å; I61-A81 HydrophobicContact CG1-CB 3.99Å; I61-V106 WeakPolarHBondContact O-CG1 3.32Å
62V90.1Very high93.8Very high30 Ų3061.4 Ų61.418%0.18232%0.317CS..THydrogen-bonded Turntrans-75.8-27171.6179.20000110.4D60 E64 D99 Q102D60-V62 PolarHBondContact O-N 3.21Å; V62-E64 PolarHBondContact O-N 3.13Å; V62-D99 HydrophobicContact CG2-CB 4.1Å; V62-Q102 HydrophobicContact CG1-CB 4.35Å; V62-Q102 HydrophobicContact CG1-CG 3.91Å
63E91.2Very high93.6Very high94 Ų9463.7 Ų63.744%0.43934%0.341SS..SBendtrans-88104.9178.3-52.4-57.4148.400109.3D60 I61 D65 E66D60-E63 HydrophobicContact CB-CG 4.19Å; D60-E63 WeakPolarHBondContact O-CB 3.36Å; D60-E63 PolarHBondContact O-N 2.97Å; I61-E63 VanDerWaalsContact C-N 3.31Å; E63-D65 VanDerWaalsContact C-N 3.28Å; E63-D65 PolarHBondContact O-N 3.14Å; E63-E66 HydrophobicContact CB-CB 4.28Å; E63-E66 HydrophobicContact CB-CG 3.81Å; E63-E66 PolarHBondContact O-N 3.03Å; E63-E66 VanDerWaalsContact O-N 3.15Å
64E86.5Confident93.3Very high126 Ų12660.4 Ų60.459%0.58932%0.321SS*.G310 helixtrans-61.8-32.7-171.9-172.4176.8178.200113V62 E66 I67V62-E64 PolarHBondContact O-N 3.13Å; E64-E66 VanDerWaalsContact C-N 3.31Å; E64-E66 PolarHBondContact O-N 3.16Å; E64-I67 WeakPolarHBondContact O-CG1 3.12Å
65D90.2Very high93Very high124 Ų12460.5 Ų60.566%0.66332%0.321SS*.G310 helixtrans-74.7-19.117961.2-35.2000113.6E63E63-D65 VanDerWaalsContact C-N 3.28Å; E63-D65 PolarHBondContact O-N 3.14Å
66E92.2Very high92.8Very high89 Ų8957 Ų5742%0.41631%0.307SS..G310 helixtrans-81.5-15.7178.1-61.9-166163.900113.3A59 D60 E63 E64 P70A59-E66 VanDerWaalsContact CA-OE2 3.22Å; A59-E66 WeakPolarHBondContact CA-OE2 3.29Å; A59-E66 HydrophobicContact CB-CB 3.81Å; A59-E66 WeakPolarHBondContact CB-OE2 3.4Å; D60-E66 PolarHBondContact N-OE2 3.14Å; E63-E66 HydrophobicContact CB-CB 4.28Å; E63-E66 HydrophobicContact CB-CG 3.81Å; E63-E66 PolarHBondContact O-N 3.03Å; E63-E66 VanDerWaalsContact O-N 3.15Å; E64-E66 VanDerWaalsContact C-N 3.31Å; E64-E66 PolarHBondContact O-N 3.16Å; E66-P70 WeakPolarHBondContact O-CD 3.44Å
67I90.3Very high92.5Very high7 Ų752.8 Ų52.84%0.03629%0.287CS..SBendtrans-103.6-7.1-173.164.4121.1000114.7I61 E64 P70 L71 V106I61-I67 HydrophobicContact CB-CG2 4.35Å; I61-I67 HydrophobicContact CG2-CG2 4.2Å; E64-I67 WeakPolarHBondContact O-CG1 3.12Å; I67-P70 WeakPolarHBondContact O-CD 3.37Å; I67-L71 HydrophobicContact CB-CG 4.48Å; I67-L71 HydrophobicContact CD1-CD1 3.38Å; I67-L71 HydrophobicContact CD1-CG 4.12Å; I67-L71 WeakPolarHBondContact O-CB 3.47Å; I67-L71 VanDerWaalsContact O-CG 3.29Å; I67-L71 WeakPolarHBondContact O-CG 3.47Å; I67-L71 PolarHBondContact O-N 3.11Å; I67-V106 HydrophobicContact CD1-CG1 3.16Å; I67-V106 HydrophobicContact CG1-CG1 3.52Å
68D91Very high92.4Very high103 Ų10353 Ų5355%0.55129%0.288SS*.Hα-helixtrans-58.4-53.3178.8-83.3-18.5000112.6L71 T72D68-L71 PolarHBondContact O-N 3.09Å; D68-T72 WeakPolarHBondContact O-CB 3.47Å; D68-T72 PolarHBondContact O-N 3.25Å; D68-T72 PolarHBondContact O-OG1 3.27Å
69E93.4Very high92.1Very high122 Ų12248.5 Ų48.557%0.5727%0.265SS*.Hα-helixtrans-62.1-50.2177.8-178.3-168.3164.600111.6K55 F57 L71 T72K55-E69 IonicContact NZ-OE1 3.15Å; K55-E69 PolarHBondContact NZ-OE1 3.11Å; K55-E69 VanDerWaalsContact NZ-OE1 3.15Å; F57-E69 HydrophobicContact CE1-CG 3.91Å; F57-E69 WeakPolarHBondContact CE1-OE1 3.28Å; F57-E69 HydrophobicContact CZ-CG 4.41Å; E69-L71 VanDerWaalsContact C-N 3.27Å; E69-L71 PolarHBondContact O-N 2.99Å; E69-T72 PolarHBondContact O-N 2.67Å
70P93Very high91.9Very high2 Ų249.7 Ų49.71%0.01327%0.272CS..Hα-helixtrans-54.4-38.5176.5-26.430.2000114.7V7 R35 I37 F57 E66 I67V7-P70 VanDerWaalsContact CG2-O 3.32Å; V7-P70 WeakPolarHBondContact CG2-O 3.42Å; R35-P70 WeakPolarHBondContact CD-O 3.45Å; R35-P70 PolarHBondContact NH1-O 2.98Å; I37-P70 HydrophobicContact CD1-CB 3.29Å; I37-P70 HydrophobicContact CD1-CG 4.06Å; I37-P70 HydrophobicContact CG1-CB 3.69Å; I37-P70 HydrophobicContact CG1-CG 4.28Å; F57-P70 HydrophobicContact CB-CB 4.48Å; F57-P70 HydrophobicContact CB-CG 3.9Å; F57-P70 HydrophobicContact CD1-CB 4.39Å; F57-P70 HydrophobicContact CD1-CG 3.68Å; F57-P70 HydrophobicContact CD2-CB 4.1Å; F57-P70 HydrophobicContact CD2-CG 4.2Å; F57-P70 HydrophobicContact CE1-CG 4.14Å; F57-P70 HydrophobicContact CE2-CB 4.35Å; F57-P70 HydrophobicContact CG-CB 4.09Å; F57-P70 HydrophobicContact CG-CG 3.68Å; E66-P70 WeakPolarHBondContact O-CD 3.44Å; I67-P70 WeakPolarHBondContact O-CD 3.37Å
71L92.6Very high91.9Very high13 Ų1349 Ų497%0.06827%0.27CS..Hα-helixtrans-88.4-14-176.6-62.9-165.5000114.3V7 I37 I67 D68 E69 G73 A74 V77 S110 L112V7-L71 HydrophobicContact CB-CD2 4.1Å; V7-L71 HydrophobicContact CG1-CD2 3.63Å; V7-L71 HydrophobicContact CG2-CD2 3.96Å; I37-L71 HydrophobicContact CD1-CD2 4.17Å; I67-L71 HydrophobicContact CB-CG 4.48Å; I67-L71 HydrophobicContact CD1-CD1 3.38Å; I67-L71 HydrophobicContact CD1-CG 4.12Å; I67-L71 WeakPolarHBondContact O-CB 3.47Å; I67-L71 VanDerWaalsContact O-CG 3.29Å; I67-L71 WeakPolarHBondContact O-CG 3.47Å; I67-L71 PolarHBondContact O-N 3.11Å; D68-L71 PolarHBondContact O-N 3.09Å; E69-L71 VanDerWaalsContact C-N 3.27Å; E69-L71 PolarHBondContact O-N 2.99Å; L71-G73 PolarHBondContact O-N 3.4Å; L71-A74 WeakPolarHBondContact O-CB 3.34Å; L71-A74 PolarHBondContact O-N 3.29Å; L71-V77 HydrophobicContact CD2-CG2 3.76Å; L71-S110 VanDerWaalsContact CD1-CB 3.4Å; L71-S110 WeakPolarHBondContact CD1-OG 3.46Å; L71-L112 HydrophobicContact CD1-CD1 4.47Å
72T92.1Very high91.8Very high96 Ų9651.7 Ų51.759%0.58930%0.295SS*.THydrogen-bonded Turntrans-59.2113.2-176.9-71.20000111.7R35 D68 E69 A74R35-T72 PolarHBondContact NH1-O 3.28Å; R35-T72 PolarHBondContact NH2-O 2.98Å; D68-T72 WeakPolarHBondContact O-CB 3.47Å; D68-T72 PolarHBondContact O-N 3.25Å; D68-T72 PolarHBondContact O-OG1 3.27Å; E69-T72 PolarHBondContact O-N 2.67Å; T72-A74 VanDerWaalsContact C-N 3.26Å; T72-A74 PolarHBondContact O-N 2.78Å
73G92.7Very high91.7Very high53 Ų5354 Ų5455%0.54630%0.301SS..THydrogen-bonded Turntrans76.16.8179.800000114.9L71L71-G73 PolarHBondContact O-N 3.4Å
74A92.6Very high91.3Very high11 Ų1157.7 Ų57.79%0.09132%0.318CS..  trans-59.8141.5171.100000110.5I5 V7 L71 T72 L112I5-A74 HydrophobicContact CG2-CB 4.37Å; V7-A74 HydrophobicContact CB-CB 4.39Å; V7-A74 HydrophobicContact CG2-CB 3.47Å; V7-A74 VanDerWaalsContact CG2-CB 3.47Å; L71-A74 WeakPolarHBondContact O-CB 3.34Å; L71-A74 PolarHBondContact O-N 3.29Å; T72-A74 VanDerWaalsContact C-N 3.26Å; T72-A74 PolarHBondContact O-N 2.78Å; A74-L112 HydrophobicContact CB-CD2 3.82Å; A74-L112 WeakPolarHBondContact O-CD2 3.29Å
75T92.6Very high91.1Very high42 Ų4255 Ų5526%0.25830%0.304SS..SBendtrans-102.2-30176.857.40000111.6D4 I5 S113D4-T75 VanDerWaalsContact CA-OG1 3.24Å; D4-T75 WeakPolarHBondContact CA-OG1 3.46Å; D4-T75 VanDerWaalsContact CB-OG1 3.29Å; D4-T75 WeakPolarHBondContact CB-OG1 3.28Å; D4-T75 WeakPolarHBondContact OD1-CB 3.5Å; D4-T75 PolarHBondContact OD1-OG1 3.36Å; I5-T75 PolarHBondContact N-OG1 3.19Å; I5-T75 PolarHBondContact O-N 3.48Å; I5-T75 PolarHBondContact O-OG1 2.91Å; T75-S113 PolarHBondContact O-OG 3.39Å
76I92.4Very high90.6Very high16 Ų1654.2 Ų54.28%0.08230%0.296CS..EExtended strand (participates in β ladder)trans-133.8133.1-179.8-55.4174.2000109.2D4 I5 V6 V7 F78D4-I76 HydrophobicContact CB-CD1 4.2Å; I5-I76 PolarHBondContact O-N 2.91Å; V6-I76 HydrophobicContact CG2-CB 4.41Å; V6-I76 HydrophobicContact CG2-CD1 4.45Å; V7-I76 PolarHBondContact N-O 3.15Å; I76-F78 HydrophobicContact CG2-CD2 3.96Å; I76-F78 HydrophobicContact CG2-CE2 3.52Å; I76-F78 HydrophobicContact CG2-CZ 4.04Å
77V93.5Very high90Very high0 Ų058.5 Ų58.50%031%0.314CS..EExtended strand (participates in β ladder)trans-115.3127.5166.1167.50000110.2V7 L71 H79 L112 Q114 V115 L116V7-V77 HydrophobicContact CB-CG2 3.78Å; V7-V77 HydrophobicContact CG1-CG2 4.1Å; V7-V77 CarbonylContact O-C 3.56Å; V7-V77 WeakPolarHBondContact O-CA 3.31Å; L71-V77 HydrophobicContact CD2-CG2 3.76Å; V77-H79 HydrophobicContact CG1-CB 4.44Å; V77-L112 HydrophobicContact CB-CD1 4Å; V77-L112 HydrophobicContact CG2-CD1 3.22Å; V77-L112 HydrophobicContact CG2-CG 4.47Å; V77-Q114 PolarHBondContact N-O 3.04Å; V77-V115 HydrophobicContact CB-CG2 4.43Å; V77-V115 HydrophobicContact CG1-CG1 4.27Å; V77-V115 WeakPolarHBondContact O-CA 3.4Å; V77-L116 PolarHBondContact O-N 3.05Å
78F94.2Very high89.4Confident26 Ų2661.2 Ų61.211%0.11434%0.343CS..EExtended strand (participates in β ladder)trans-99.7109.5161.4-65.5-89.4000108.8V6 V7 I8 T9 L19 I23 W27 I76 T80 L116V6-F78 HydrophobicContact CG1-CD2 3.71Å; V6-F78 HydrophobicContact CG1-CE2 3.81Å; V7-F78 PolarHBondContact O-N 2.98Å; I8-F78 WeakPolarHBondContact CA-O 3.28Å; I8-F78 HydrophobicContact CG1-CB 4.33Å; I8-F78 HydrophobicContact CG1-CD2 4.38Å; I8-F78 HydrophobicContact CG2-CB 4.47Å; T9-F78 PolarHBondContact N-O 2.91Å; L19-F78 HydrophobicContact CD1-CD1 4.49Å; L19-F78 HydrophobicContact CD1-CE1 4.35Å; L19-F78 HydrophobicContact CD2-CB 3.65Å; L19-F78 HydrophobicContact CD2-CD1 3.83Å; L19-F78 HydrophobicContact CD2-CD2 4.05Å; L19-F78 HydrophobicContact CD2-CE1 4.47Å; L19-F78 HydrophobicContact CD2-CG 3.58Å; I23-F78 HydrophobicContact CD1-CE2 4.4Å; W27-F78 AromaticContact CH2-CZ 3.92Å; W27-F78 HydrophobicContact CH2-CZ 3.92Å; W27-F78 HydrophobicContact CZ3-CE2 4.26Å; W27-F78 HydrophobicContact CZ3-CZ 4.12Å; I76-F78 HydrophobicContact CG2-CD2 3.96Å; I76-F78 HydrophobicContact CG2-CE2 3.52Å; I76-F78 HydrophobicContact CG2-CZ 4.04Å; F78-T80 HydrophobicContact CB-CG2 4.49Å; F78-T80 PolarHBondContact O-N 3.37Å; F78-L116 CarbonylContact C-O 3.49Å; F78-L116 HydrophobicContact CD1-CB 3.8Å; F78-L116 HydrophobicContact CD1-CD1 3.85Å; F78-L116 HydrophobicContact CD1-CG 4.46Å; F78-L116 HydrophobicContact CE1-CB 4.11Å; F78-L116 HydrophobicContact CE1-CD1 3.28Å; F78-L116 HydrophobicContact CE1-CG 4.31Å; F78-L116 HydrophobicContact CZ-CD1 3.73Å
79H92.3Very high88.6Confident9 Ų965.6 Ų65.64%0.04236%0.363CS..EExtended strand (participates in β ladder)trans-88.398.6179.3-174.784.2000110.3T9 I61 V77 A81 G103 N104 C107 V115 L116 F117T9-H79 VanDerWaalsContact OG1-CA 3.28Å; T9-H79 WeakPolarHBondContact OG1-CA 2.95Å; T9-H79 PolarHBondContact OG1-ND1 2.78Å; T9-H79 VanDerWaalsContact OG1-ND1 3.11Å; I61-H79 WeakPolarHBondContact CD1-CE1 3.29Å; V77-H79 HydrophobicContact CG1-CB 4.44Å; H79-A81 PolarHBondContact NE2-O 3.14Å; H79-G103 PolarHBondContact CE1-O 3.5Å; H79-N104 PolarHBondContact CD2-OD1 2.68Å; H79-N104 PolarHBondContact NE2-OD1 3.15Å; H79-N104 VanDerWaalsContact NE2-OD1 3.14Å; H79-C107 PolarHBondContact ND1-SG 3.27Å; H79-V115 HydrophobicContact CB-CG1 4.29Å; H79-L116 PolarHBondContact N-O 2.77Å; H79-F117 HydrophobicContact CB-CD1 4.04Å; H79-F117 HydrophobicContact CB-CE1 4.24Å; H79-F117 AromaticContact CD2-CD1 3.96Å
80T92.8Very high87.5Confident32 Ų3269 Ų6920%0.19637%0.372CS..  trans-116.3-2.5178.384.60000113.4I8 T9 G10 L15 S16 F78 A82I8-T80 HydrophobicContact CG2-CG2 4.46Å; T9-T80 CarbonylContact O-C 3.46Å; T9-T80 WeakPolarHBondContact O-CA 3.33Å; T9-T80 WeakPolarHBondContact O-CB 3.46Å; T9-T80 PolarHBondContact O-N 3.22Å; T9-T80 VanDerWaalsContact O-N 3.11Å; T9-T80 PolarHBondContact O-OG1 3.43Å; T9-T80 PolarHBondContact OG1-N 3.4Å; T9-T80 VanDerWaalsContact OG1-N 3.14Å; G10-T80 PolarHBondContact O-OG1 2.69Å; L15-T80 HydrophobicContact CD2-CG2 4.35Å; S16-T80 PolarHBondContact OG-OG1 2.7Å; F78-T80 HydrophobicContact CB-CG2 4.49Å; F78-T80 PolarHBondContact O-N 3.37Å; T80-A82 PolarHBondContact O-N 2.83Å
81A92.7Very high86.8Confident19 Ų1970.4 Ų70.416%0.15739%0.387CS..  trans-62.5124.2172.700000109.6T9 I61 H79T9-A81 PolarHBondContact O-N 2.84Å; T9-A81 VanDerWaalsContact O-N 3.13Å; T9-A81 WeakPolarHBondContact OG1-CB 3.41Å; T9-A81 PolarHBondContact OG1-N 3.11Å; T9-A81 VanDerWaalsContact OG1-N 3.16Å; I61-A81 HydrophobicContact CD1-CB 3.37Å; I61-A81 HydrophobicContact CG1-CB 3.99Å; H79-A81 PolarHBondContact NE2-O 3.14Å
82A90.4Very high86.6Confident72 Ų7274 Ų7460%0.59541%0.406SS*.  trans-144.7133.8169.700000109.2T80 Q84 N100T80-A82 PolarHBondContact O-N 2.83Å; A82-Q84 PolarHBondContact O-N 2.94Å; A82-N100 VanDerWaalsContact CA-OD1 3.24Å; A82-N100 WeakPolarHBondContact CA-OD1 3.33Å
83R86.5Confident86.3Confident79 Ų7977.9 Ų77.930%0.29841%0.41SS..PPolyproline II helixtrans-64123.9163.7177173.4-71.9-85.70.7107.2Y96 D99 N100R83-Y96 HydrophobicContact CG-CD2 4.36Å; R83-Y96 VanDerWaalsContact O-CD2 3.32Å; R83-Y96 WeakPolarHBondContact O-CD2 3.35Å; R83-Y96 WeakPolarHBondContact O-CE2 3.45Å; R83-D99 IonicContact CZ-OD2 3.07Å; R83-D99 IonicContact NE-OD2 2.68Å; R83-D99 PolarHBondContact NE-OD2 2.8Å; R83-D99 IonicContact NH2-OD2 2.67Å; R83-D99 PolarHBondContact NH2-OD2 3.45Å; R83-N100 PolarHBondContact N-OD1 3.39Å; R83-N100 PolarHBondContact O-ND2 3.08Å
84Q84.3Confident86Confident170 Ų17081.6 Ų81.679%0.79441%0.413SS*.PPolyproline II helixtrans-72.2143.5173.4-66.1-176.1-13.100109.8A82 E86A82-Q84 PolarHBondContact O-N 2.94Å; Q84-E86 PolarHBondContact O-N 3.33Å
85F80.9Confident85.8Confident70 Ų7085 Ų8531%0.30743%0.425SS..PPolyproline II helixtrans-73.3120175.9-171.3-99.3000109.6F87 R93 Y96F85-F87 HydrophobicContact CD1-CD1 4.17Å; F85-F87 HydrophobicContact CD1-CE1 4.05Å; F85-F87 HydrophobicContact CD1-CE2 4.44Å; F85-F87 HydrophobicContact CD1-CG 4.42Å; F85-F87 HydrophobicContact CD1-CZ 4.2Å; F85-F87 HydrophobicContact CE1-CD1 4.18Å; F85-F87 HydrophobicContact CE1-CE1 4.31Å; F85-R93 HydrophobicContact CE2-CB 4.08Å; F85-R93 HydrophobicContact CE2-CG 4.27Å; F85-Y96 HydrophobicContact CB-CD2 3.89Å; F85-Y96 HydrophobicContact CB-CE2 3.73Å; F85-Y96 HydrophobicContact CD2-CD1 4.1Å; F85-Y96 AromaticContact CD2-CD2 3.95Å; F85-Y96 HydrophobicContact CD2-CD2 3.95Å; F85-Y96 HydrophobicContact CD2-CE2 4.38Å; F85-Y96 AromaticContact CD2-CG 3.8Å; F85-Y96 HydrophobicContact CD2-CG 3.8Å; F85-Y96 HydrophobicContact CG-CD2 4.45Å
86E81.1Confident85.5Confident107 Ų10786.5 Ų86.550%0.543%0.427SS..PPolyproline II helixtrans-82.5129.5174.2-67.3179.9-153.600109.8Q84 G91Q84-E86 PolarHBondContact O-N 3.33Å; E86-G91 WeakPolarHBondContact O-CA 3.29Å
87F78.3Confident85.3Confident180 Ų18091.2 Ų91.279%0.78945%0.45SS*.PPolyproline II helixtrans-89.9146.6178.6-67.5-87.1000111.4F85F85-F87 HydrophobicContact CD1-CD1 4.17Å; F85-F87 HydrophobicContact CD1-CE1 4.05Å; F85-F87 HydrophobicContact CD1-CE2 4.44Å; F85-F87 HydrophobicContact CD1-CG 4.42Å; F85-F87 HydrophobicContact CD1-CZ 4.2Å; F85-F87 HydrophobicContact CE1-CD1 4.18Å; F85-F87 HydrophobicContact CE1-CE1 4.31Å
88G78.8Confident85.1Confident63 Ų6396 Ų9665%0.64947%0.473SS*.SBendtrans93.3-154.117300000113.8Y90 G91G88-Y90 PolarHBondContact O-N 2.91Å; G88-G91 PolarHBondContact O-N 3.09Å
89M72.8Confident84.8Confident196 Ų19695.6 Ų95.697%0.96647%0.471SS*.THydrogen-bonded Turntrans-61.6-16.3-172.5-68.1-83.3169.900114
90Y71.2Confident84.5Confident193 Ų19396.4 Ų96.476%0.75748%0.476SS*.THydrogen-bonded Turntrans-100.3-0.2-179.5-58.7-73.2000113.4G88 D92G88-Y90 PolarHBondContact O-N 2.91Å; Y90-D92 PolarHBondContact O-N 3.03Å
91G77.7Confident84.2Confident31 Ų31101.7 Ų101.732%0.3250%0.497SS..  trans-70.399.8-17900000112.3E86 G88 R93E86-G91 WeakPolarHBondContact O-CA 3.29Å; G88-G91 PolarHBondContact O-N 3.09Å; G91-R93 PolarHBondContact O-N 3.02Å
92D87.7Confident83.9Confident88 Ų88104.2 Ų104.247%0.47151%0.505SS..  trans-89.892169.3-169.9-19000110.2Y90 Q94 K95 Y96Y90-D92 PolarHBondContact O-N 3.03Å; D92-Q94 VanDerWaalsContact C-N 3.28Å; D92-Q94 PolarHBondContact O-N 3.33Å; D92-Q94 PolarHBondContact OD1-N 3.19Å; D92-Q94 VanDerWaalsContact OD1-N 3.08Å; D92-K95 HydrophobicContact CB-CB 3.95Å; D92-K95 PolarHBondContact OD1-N 3.32Å; D92-K95 WeakPolarHBondContact OD2-CB 3.31Å; D92-Y96 WeakPolarHBondContact O-CB 3.38Å; D92-Y96 PolarHBondContact O-N 3.17Å
93R85.9Confident83.5Confident179 Ų179100.9 Ų100.968%0.67548%0.478SS*.Hα-helixtrans-64.5-34.2179.2-175.3179.9-69.4-171.8-1.1112.1F85 G91 Y96 M97F85-R93 HydrophobicContact CE2-CB 4.08Å; F85-R93 HydrophobicContact CE2-CG 4.27Å; G91-R93 PolarHBondContact O-N 3.02Å; R93-Y96 PolarHBondContact O-N 3.47Å; R93-M97 WeakPolarHBondContact O-CG 3.45Å; R93-M97 PolarHBondContact O-N 2.86Å; R93-M97 VanDerWaalsContact O-N 3.08Å
94Q88Confident83.3Confident131 Ų13199.8 Ų99.861%0.61248%0.478SS*.Hα-helixtrans-67.6-51.1-179.2177.6170.5-5.600109.4D92 Y96 M97 E98D92-Q94 VanDerWaalsContact C-N 3.28Å; D92-Q94 PolarHBondContact O-N 3.33Å; D92-Q94 PolarHBondContact OD1-N 3.19Å; D92-Q94 VanDerWaalsContact OD1-N 3.08Å; Q94-Y96 VanDerWaalsContact C-N 3.29Å; Q94-Y96 PolarHBondContact O-N 3.05Å; Q94-M97 PolarHBondContact O-N 3.23Å; Q94-E98 HydrophobicContact CG-CG 4.28Å; Q94-E98 WeakPolarHBondContact CG-OE1 3.33Å; Q94-E98 PolarHBondContact NE2-OE1 3.29Å; Q94-E98 WeakPolarHBondContact O-CB 3.49Å; Q94-E98 WeakPolarHBondContact O-CG 3.24Å; Q94-E98 PolarHBondContact O-N 3.36Å
95K87.5Confident83.4Confident81 Ų8194.6 Ų94.635%0.35246%0.457SS..Hα-helixtrans-60.8-37.4175.7-174.6162.6-174.854.30113D92 M97 E98 D99D92-K95 HydrophobicContact CB-CB 3.95Å; D92-K95 PolarHBondContact OD1-N 3.32Å; D92-K95 WeakPolarHBondContact OD2-CB 3.31Å; K95-M97 VanDerWaalsContact C-N 3.33Å; K95-M97 PolarHBondContact O-N 2.78Å; K95-E98 PolarHBondContact O-N 3.26Å; K95-D99 IonicContact NZ-OD1 2.94Å; K95-D99 PolarHBondContact NZ-OD1 3.13Å; K95-D99 IonicContact NZ-OD2 3.15Å; K95-D99 PolarHBondContact NZ-OD2 2.9Å; K95-D99 VanDerWaalsContact NZ-OD2 3.15Å; K95-D99 WeakPolarHBondContact O-CB 3.43Å; K95-D99 PolarHBondContact O-N 3.34Å
96Y87.2Confident83.3Confident74 Ų7491.5 Ų91.529%0.2944%0.444SS..Hα-helixtrans-56.7-45.4172.4171-91000112.5R83 F85 D92 R93 Q94 N100R83-Y96 HydrophobicContact CG-CD2 4.36Å; R83-Y96 VanDerWaalsContact O-CD2 3.32Å; R83-Y96 WeakPolarHBondContact O-CD2 3.35Å; R83-Y96 WeakPolarHBondContact O-CE2 3.45Å; F85-Y96 HydrophobicContact CB-CD2 3.89Å; F85-Y96 HydrophobicContact CB-CE2 3.73Å; F85-Y96 HydrophobicContact CD2-CD1 4.1Å; F85-Y96 AromaticContact CD2-CD2 3.95Å; F85-Y96 HydrophobicContact CD2-CD2 3.95Å; F85-Y96 HydrophobicContact CD2-CE2 4.38Å; F85-Y96 AromaticContact CD2-CG 3.8Å; F85-Y96 HydrophobicContact CD2-CG 3.8Å; F85-Y96 HydrophobicContact CG-CD2 4.45Å; D92-Y96 WeakPolarHBondContact O-CB 3.38Å; D92-Y96 PolarHBondContact O-N 3.17Å; R93-Y96 PolarHBondContact O-N 3.47Å; Q94-Y96 VanDerWaalsContact C-N 3.29Å; Q94-Y96 PolarHBondContact O-N 3.05Å; Y96-N100 WeakPolarHBondContact CD2-ND2 3.32Å; Y96-N100 VanDerWaalsContact CE2-ND2 3.29Å; Y96-N100 WeakPolarHBondContact CE2-ND2 3.2Å; Y96-N100 WeakPolarHBondContact O-CB 3.21Å; Y96-N100 PolarHBondContact O-N 3.36Å; Y96-N100 PolarHBondContact O-ND2 3.46Å
97M87.1Confident83.1Confident116 Ų11686.5 Ų86.557%0.57142%0.421SS*.Hα-helixtrans-72.5-44179.6-68-63.2-63.500111.7R93 Q94 K95 F101R93-M97 WeakPolarHBondContact O-CG 3.45Å; R93-M97 PolarHBondContact O-N 2.86Å; R93-M97 VanDerWaalsContact O-N 3.08Å; Q94-M97 PolarHBondContact O-N 3.23Å; K95-M97 VanDerWaalsContact C-N 3.33Å; K95-M97 PolarHBondContact O-N 2.78Å; M97-F101 WeakPolarHBondContact O-CB 3.25Å; M97-F101 PolarHBondContact O-N 3.41Å
98E89.9Confident83Confident101 Ų10181.1 Ų81.147%0.47241%0.406SS..Hα-helixtrans-62.3-52.2-179.1-73.8172.6177.200111.7Q94 K95 N100 F101 Q102Q94-E98 HydrophobicContact CG-CG 4.28Å; Q94-E98 WeakPolarHBondContact CG-OE1 3.33Å; Q94-E98 PolarHBondContact NE2-OE1 3.29Å; Q94-E98 WeakPolarHBondContact O-CB 3.49Å; Q94-E98 WeakPolarHBondContact O-CG 3.24Å; Q94-E98 PolarHBondContact O-N 3.36Å; K95-E98 PolarHBondContact O-N 3.26Å; E98-N100 PolarHBondContact O-N 3.27Å; E98-F101 PolarHBondContact O-N 2.92Å; E98-Q102 VanDerWaalsContact O-CB 3.25Å; E98-Q102 WeakPolarHBondContact O-CB 2.98Å; E98-Q102 PolarHBondContact O-N 2.99Å
99D88.3Confident82.4Confident16 Ų1681 Ų819%0.08640%0.399CS..Hα-helixtrans-63.9-40.9-177.9-71.915.4000111.4V62 R83 K95 G103V62-D99 HydrophobicContact CG2-CB 4.1Å; R83-D99 IonicContact CZ-OD2 3.07Å; R83-D99 IonicContact NE-OD2 2.68Å; R83-D99 PolarHBondContact NE-OD2 2.8Å; R83-D99 IonicContact NH2-OD2 2.67Å; R83-D99 PolarHBondContact NH2-OD2 3.45Å; K95-D99 IonicContact NZ-OD1 2.94Å; K95-D99 PolarHBondContact NZ-OD1 3.13Å; K95-D99 IonicContact NZ-OD2 3.15Å; K95-D99 PolarHBondContact NZ-OD2 2.9Å; K95-D99 VanDerWaalsContact NZ-OD2 3.15Å; K95-D99 WeakPolarHBondContact O-CB 3.43Å; K95-D99 PolarHBondContact O-N 3.34Å; D99-G103 PolarHBondContact O-N 3.27Å
100N85.3Confident81.7Confident27 Ų2773 Ų7314%0.14436%0.362CS..Hα-helixtrans-71.2-34.4178.3-75.1-40.9000112.3A82 R83 Y96 E98 N104A82-N100 VanDerWaalsContact CA-OD1 3.24Å; A82-N100 WeakPolarHBondContact CA-OD1 3.33Å; R83-N100 PolarHBondContact N-OD1 3.39Å; R83-N100 PolarHBondContact O-ND2 3.08Å; Y96-N100 WeakPolarHBondContact CD2-ND2 3.32Å; Y96-N100 VanDerWaalsContact CE2-ND2 3.29Å; Y96-N100 WeakPolarHBondContact CE2-ND2 3.2Å; Y96-N100 WeakPolarHBondContact O-CB 3.21Å; Y96-N100 PolarHBondContact O-N 3.36Å; Y96-N100 PolarHBondContact O-ND2 3.46Å; E98-N100 PolarHBondContact O-N 3.27Å; N100-N104 VanDerWaalsContact O-CG 3.32Å; N100-N104 PolarHBondContact O-N 3.06Å; N100-N104 PolarHBondContact O-ND2 2.67Å
101F86.6Confident81Confident143 Ų14372.2 Ų72.263%0.62737%0.371SS*.Hα-helixtrans-70.6-47.6174.9-174.7-97.7000111.1M97 E98 G103 N104 V105M97-F101 WeakPolarHBondContact O-CB 3.25Å; M97-F101 PolarHBondContact O-N 3.41Å; E98-F101 PolarHBondContact O-N 2.92Å; F101-G103 VanDerWaalsContact C-N 3.35Å; F101-G103 PolarHBondContact O-N 2.94Å; F101-N104 WeakPolarHBondContact O-CB 3.35Å; F101-N104 PolarHBondContact O-N 2.9Å; F101-V105 HydrophobicContact CD1-CG2 4.07Å; F101-V105 HydrophobicContact CE1-CG2 3.71Å; F101-V105 HydrophobicContact CZ-CG2 4.08Å; F101-V105 WeakPolarHBondContact O-CG2 3.34Å; F101-V105 PolarHBondContact O-N 2.73Å
102Q86Confident80.1Confident72 Ų7272.3 Ų72.334%0.33636%0.364SS..Hα-helixtrans-61.3-43.7179.1-175.259.823.500111.3V62 E98 N104 V105 V106V62-Q102 HydrophobicContact CG1-CB 4.35Å; V62-Q102 HydrophobicContact CG1-CG 3.91Å; E98-Q102 VanDerWaalsContact O-CB 3.25Å; E98-Q102 WeakPolarHBondContact O-CB 2.98Å; E98-Q102 PolarHBondContact O-N 2.99Å; Q102-N104 VanDerWaalsContact C-N 3.29Å; Q102-N104 PolarHBondContact O-N 3.47Å; Q102-V105 PolarHBondContact O-N 2.77Å; Q102-V105 VanDerWaalsContact O-N 3.09Å; Q102-V106 HydrophobicContact CG-CG2 4.28Å; Q102-V106 WeakPolarHBondContact O-CG2 3.32Å; Q102-V106 PolarHBondContact O-N 2.76Å
103G81.8Confident78.7Confident1 Ų172.4 Ų72.41%0.0137%0.372CS..Hα-helixtrans-58-39.9175.800000113.3H79 D99 F101 C107H79-G103 PolarHBondContact CE1-O 3.5Å; D99-G103 PolarHBondContact O-N 3.27Å; F101-G103 VanDerWaalsContact C-N 3.35Å; F101-G103 PolarHBondContact O-N 2.94Å; G103-C107 PolarHBondContact O-N 3.15Å; G103-C107 VanDerWaalsContact O-N 3.17Å; G103-C107 PolarHBondContact O-SG 3.3Å; G103-C107 VanDerWaalsContact O-SG 3.36Å
104N83.5Confident77.4Confident56 Ų5669 Ų6930%0.29936%0.364SS..Hα-helixtrans-66.5-40.3174.7-74.9-38.8000112.1H79 N100 F101 Q102 S108 F117H79-N104 PolarHBondContact CD2-OD1 2.68Å; H79-N104 PolarHBondContact NE2-OD1 3.15Å; H79-N104 VanDerWaalsContact NE2-OD1 3.14Å; N100-N104 VanDerWaalsContact O-CG 3.32Å; N100-N104 PolarHBondContact O-N 3.06Å; N100-N104 PolarHBondContact O-ND2 2.67Å; F101-N104 WeakPolarHBondContact O-CB 3.35Å; F101-N104 PolarHBondContact O-N 2.9Å; Q102-N104 VanDerWaalsContact C-N 3.29Å; Q102-N104 PolarHBondContact O-N 3.47Å; N104-S108 VanDerWaalsContact O-CB 3.29Å; N104-S108 WeakPolarHBondContact O-CB 3.16Å; N104-S108 PolarHBondContact O-N 3.34Å; N104-S108 PolarHBondContact O-OG 2.91Å; N104-F117 HydrophobicContact CB-CE1 4.18Å; N104-F117 WeakPolarHBondContact OD1-CD1 3.35Å; N104-F117 WeakPolarHBondContact OD1-CE1 3.2Å
105V84.9Confident76.1Confident61 Ų6164.5 Ų64.537%0.3735%0.345SS..Hα-helixtrans-63.5-50177.9171.20000110.6F101 Q102 C107 S108 A109F101-V105 HydrophobicContact CD1-CG2 4.07Å; F101-V105 HydrophobicContact CE1-CG2 3.71Å; F101-V105 HydrophobicContact CZ-CG2 4.08Å; F101-V105 WeakPolarHBondContact O-CG2 3.34Å; F101-V105 PolarHBondContact O-N 2.73Å; Q102-V105 PolarHBondContact O-N 2.77Å; Q102-V105 VanDerWaalsContact O-N 3.09Å; V105-C107 VanDerWaalsContact C-N 3.31Å; V105-C107 PolarHBondContact O-N 3.33Å; V105-S108 PolarHBondContact O-N 3.5Å; V105-A109 WeakPolarHBondContact O-CB 3.41Å; V105-A109 PolarHBondContact O-N 2.86Å
106V80.3Confident75.2Confident6 Ų664.1 Ų64.14%0.03635%0.346CS..Hα-helixtrans-58.6-43-179.2170.90000111.3I61 I67 Q102 S108 S110I61-V106 WeakPolarHBondContact O-CG1 3.32Å; I67-V106 HydrophobicContact CD1-CG1 3.16Å; I67-V106 HydrophobicContact CG1-CG1 3.52Å; Q102-V106 HydrophobicContact CG-CG2 4.28Å; Q102-V106 WeakPolarHBondContact O-CG2 3.32Å; Q102-V106 PolarHBondContact O-N 2.76Å; V106-S108 VanDerWaalsContact C-N 3.34Å; V106-S108 PolarHBondContact O-N 2.94Å; V106-S110 PolarHBondContact O-OG 3.44Å
107C77.2Confident73.8Confident2 Ų268.6 Ų68.61%0.01437%0.367CS..Hα-helixtrans-73.8-21.8176.8-670000114.3H79 G103 V105 S110 V115H79-C107 PolarHBondContact ND1-SG 3.27Å; G103-C107 PolarHBondContact O-N 3.15Å; G103-C107 VanDerWaalsContact O-N 3.17Å; G103-C107 PolarHBondContact O-SG 3.3Å; G103-C107 VanDerWaalsContact O-SG 3.36Å; V105-C107 VanDerWaalsContact C-N 3.31Å; V105-C107 PolarHBondContact O-N 3.33Å; C107-S110 PolarHBondContact O-OG 2.94Å; C107-V115 VanDerWaalsContact O-CG2 3.28Å; C107-V115 WeakPolarHBondContact O-CG2 3.5Å
108S75Confident73.1Confident66 Ų6666.3 Ų66.346%0.46236%0.357SS..Hα-helixtrans-90.4-25177.8-56.40000113N104 V105 V106 S110N104-S108 VanDerWaalsContact O-CB 3.29Å; N104-S108 WeakPolarHBondContact O-CB 3.16Å; N104-S108 PolarHBondContact O-N 3.34Å; N104-S108 PolarHBondContact O-OG 2.91Å; V105-S108 PolarHBondContact O-N 3.5Å; V106-S108 VanDerWaalsContact C-N 3.34Å; V106-S108 PolarHBondContact O-N 2.94Å; S108-S110 VanDerWaalsContact C-N 3.35Å
109A66Low72.2Confident62 Ų6264.4 Ų64.451%0.51235%0.351SS..Hα-helixtrans-76.5-24.7-179.900000112.6V105 N111V105-A109 WeakPolarHBondContact O-CB 3.41Å; V105-A109 PolarHBondContact O-N 2.86Å; A109-N111 PolarHBondContact O-N 3.49Å
110S59Low71.3Confident26 Ų2667.1 Ų67.118%0.18237%0.366CS..SBendtrans-64.1116.4167.524.20000107.7L71 V106 C107 S108 L112L71-S110 VanDerWaalsContact CD1-CB 3.4Å; L71-S110 WeakPolarHBondContact CD1-OG 3.46Å; V106-S110 PolarHBondContact O-OG 3.44Å; C107-S110 PolarHBondContact O-OG 2.94Å; S108-S110 VanDerWaalsContact C-N 3.35Å; S110-L112 WeakPolarHBondContact O-CG 3.22Å; S110-L112 PolarHBondContact O-N 3.08Å
111N57Low70.5Confident177 Ų17769.5 Ų69.595%0.94738%0.379SS*.  trans-62.658.4-174.1-75.5-53000113.8A109A109-N111 PolarHBondContact O-N 3.49Å
112L58.8Low69.5Low34 Ų3464.9 Ų64.918%0.17836%0.364CS..  trans-95.9149.5-171.1-66.2163.6000110L71 A74 V77 S110 Q114 V115L71-L112 HydrophobicContact CD1-CD1 4.47Å; A74-L112 HydrophobicContact CB-CD2 3.82Å; A74-L112 WeakPolarHBondContact O-CD2 3.29Å; V77-L112 HydrophobicContact CB-CD1 4Å; V77-L112 HydrophobicContact CG2-CD1 3.22Å; V77-L112 HydrophobicContact CG2-CG 4.47Å; S110-L112 WeakPolarHBondContact O-CG 3.22Å; S110-L112 PolarHBondContact O-N 3.08Å; L112-Q114 VanDerWaalsContact C-N 3.27Å; L112-Q114 PolarHBondContact O-N 3.01Å; L112-V115 HydrophobicContact CB-CG2 4.38Å; L112-V115 HydrophobicContact CD1-CG2 4.39Å
113S56.8Low68.4Low90 Ų9064.4 Ų64.463%0.62937%0.365SS*.SBendtrans-67.9-31.8-177.474.60000112.3T75T75-S113 PolarHBondContact O-OG 3.39Å
114Q59.3Low67.4Low108 Ų10868.9 Ų68.951%0.50539%0.391SS..EExtended strand (participates in β ladder)trans-151.4122.3-177.5-60.1-176.916.100110.8V77 L112V77-Q114 PolarHBondContact N-O 3.04Å; L112-Q114 VanDerWaalsContact C-N 3.27Å; L112-Q114 PolarHBondContact O-N 3.01Å
115V61.1Low66.2Low35 Ų3569.9 Ų69.921%0.21240%0.398CS..EExtended strand (participates in β ladder)trans-112.2122.6165.6-177.10000107.1V77 H79 C107 L112 F117V77-V115 HydrophobicContact CB-CG2 4.43Å; V77-V115 HydrophobicContact CG1-CG1 4.27Å; V77-V115 WeakPolarHBondContact O-CA 3.4Å; H79-V115 HydrophobicContact CB-CG1 4.29Å; C107-V115 VanDerWaalsContact O-CG2 3.28Å; C107-V115 WeakPolarHBondContact O-CG2 3.5Å; L112-V115 HydrophobicContact CB-CG2 4.38Å; L112-V115 HydrophobicContact CD1-CG2 4.39Å; V115-F117 HydrophobicContact CG1-CE1 4.16Å; V115-F117 HydrophobicContact CG1-CE2 4.18Å; V115-F117 HydrophobicContact CG1-CZ 3.84Å
116L67.6Low64.6Low74 Ų7470.7 Ų70.739%0.38740%0.4SS..EExtended strand (participates in β ladder)trans-112.2128.9-178.6-64.1169000108.8V77 F78 H79V77-L116 PolarHBondContact O-N 3.05Å; F78-L116 CarbonylContact C-O 3.49Å; F78-L116 HydrophobicContact CD1-CB 3.8Å; F78-L116 HydrophobicContact CD1-CD1 3.85Å; F78-L116 HydrophobicContact CD1-CG 4.46Å; F78-L116 HydrophobicContact CE1-CB 4.11Å; F78-L116 HydrophobicContact CE1-CD1 3.28Å; F78-L116 HydrophobicContact CE1-CG 4.31Å; F78-L116 HydrophobicContact CZ-CD1 3.73Å; H79-L116 PolarHBondContact N-O 2.77Å
117F57.5Low63.2Low168 Ų16876.5 Ų76.574%0.73743%0.433SS*.  trans-1040179.5-56.7-83.7000111H79 N104 V115H79-F117 HydrophobicContact CB-CD1 4.04Å; H79-F117 HydrophobicContact CB-CE1 4.24Å; H79-F117 AromaticContact CD2-CD1 3.96Å; N104-F117 HydrophobicContact CB-CE1 4.18Å; N104-F117 WeakPolarHBondContact OD1-CD1 3.35Å; N104-F117 WeakPolarHBondContact OD1-CE1 3.2Å; V115-F117 HydrophobicContact CG1-CE1 4.16Å; V115-F117 HydrophobicContact CG1-CE2 4.18Å; V115-F117 HydrophobicContact CG1-CZ 3.84Å

Retrieved 117 of 117 residues in 120.8 ms (Link to these results)

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