A0A077Z5Z6_TRITR Loading...

Thioredoxin domain-containing protein 17

AlphaFold DB , UniProt , Accession A0A077Z5Z6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 127 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
1M72.4Confident84.8Confident94 Ų94112.7 Ų112.746%0.46355%0.553SS.*  0-63.70-153.447.885.600112.7Q3 L4 I5 I54 W88M1-Q3 PolarHBondContact O-N 3.13Å; M1-L4 WeakPolarHBondContact O-CB 3.22Å; M1-L4 PolarHBondContact O-N 3.01Å; M1-L4 VanDerWaalsContact O-N 3.07Å; M1-I5 HydrophobicContact CB-CD1 4.41Å; M1-I5 HydrophobicContact CG-CD1 3.52Å; M1-I5 WeakPolarHBondContact O-CD1 3.48Å; M1-I5 PolarHBondContact O-N 3.44Å; M1-I5 VanDerWaalsContact O-N 3.07Å; M1-I5 HydrophobicContact SD-CD1 3.9Å; M1-I5 HydrophobicContact SD-CG1 4.31Å; M1-I54 HydrophobicContact CE-CD1 3.89Å; M1-I54 HydrophobicContact CE-CG2 4.01Å; M1-I54 HydrophobicContact SD-CD1 3.79Å; M1-W88 HydrophobicContact CB-CH2 4.45Å; M1-W88 HydrophobicContact CB-CZ2 4.35Å; M1-W88 HydrophobicContact CG-CD2 4.34Å; M1-W88 HydrophobicContact CG-CE3 4.44Å; M1-W88 HydrophobicContact CG-CH2 3.88Å; M1-W88 HydrophobicContact CG-CZ2 3.76Å; M1-W88 HydrophobicContact CG-CZ3 4.25Å
2K75.6Confident85.7Confident177 Ų177109.7 Ų109.777%0.7753%0.532SS*.Hα-helixtrans-47.7-49.5-177.6-70.4-177.6178.4178.70114.9I5 A6K2-I5 PolarHBondContact O-N 3.1Å; K2-A6 PolarHBondContact O-N 3.45Å; K2-A6 VanDerWaalsContact O-N 3.1Å
3Q81.5Confident86.5Confident162 Ų162104.9 Ų104.976%0.75751%0.511SS*.Hα-helixtrans-63.7-43.2179.7-72.3172.6-19.100112.5M1 I5 A6M1-Q3 PolarHBondContact O-N 3.13Å; Q3-I5 PolarHBondContact O-N 2.7Å; Q3-A6 PolarHBondContact O-N 3.25Å
4L79.1Confident87.1Confident97 Ų9797.6 Ų97.651%0.50848%0.475SS..Hα-helixtrans-59.6-46.9177.7-17966.4000111.1M1 A6 Q7 I54M1-L4 WeakPolarHBondContact O-CB 3.22Å; M1-L4 PolarHBondContact O-N 3.01Å; M1-L4 VanDerWaalsContact O-N 3.07Å; L4-A6 VanDerWaalsContact C-N 3.32Å; L4-A6 PolarHBondContact O-N 3.36Å; L4-Q7 PolarHBondContact O-N 3.39Å; L4-Q7 VanDerWaalsContact O-N 3.15Å; L4-I54 HydrophobicContact CD2-CD1 4.47Å
5I82.1Confident87.8Confident23 Ų2391.5 Ų91.512%0.11845%0.445CS..Hα-helixtrans-68.4-32-178.5-66.2148.1000112.6M1 K2 Q3 Q7 V8 I14 W88M1-I5 HydrophobicContact CB-CD1 4.41Å; M1-I5 HydrophobicContact CG-CD1 3.52Å; M1-I5 WeakPolarHBondContact O-CD1 3.48Å; M1-I5 PolarHBondContact O-N 3.44Å; M1-I5 VanDerWaalsContact O-N 3.07Å; M1-I5 HydrophobicContact SD-CD1 3.9Å; M1-I5 HydrophobicContact SD-CG1 4.31Å; K2-I5 PolarHBondContact O-N 3.1Å; Q3-I5 PolarHBondContact O-N 2.7Å; I5-Q7 PolarHBondContact O-N 3.19Å; I5-V8 PolarHBondContact O-N 3.48Å; I5-I14 HydrophobicContact CB-CD1 4.24Å; I5-I14 HydrophobicContact CG1-CD1 3.85Å; I5-I14 HydrophobicContact CG2-CD1 3.81Å; I5-W88 HydrophobicContact CD1-CD2 3.93Å; I5-W88 VanDerWaalsContact CD1-CE2 3.45Å; I5-W88 HydrophobicContact CD1-CG 3.75Å; I5-W88 HydrophobicContact CD1-CZ2 4.16Å
6A85.5Confident88.3Confident88 Ų8885.8 Ų85.873%0.72742%0.417SS*.Hα-helixtrans-61.4-23.8176.100000112.3K2 Q3 L4K2-A6 PolarHBondContact O-N 3.45Å; K2-A6 VanDerWaalsContact O-N 3.1Å; Q3-A6 PolarHBondContact O-N 3.25Å; L4-A6 VanDerWaalsContact C-N 3.32Å; L4-A6 PolarHBondContact O-N 3.36Å
7Q89.9Confident88.9Confident157 Ų15781.4 Ų81.473%0.73440%0.396SS*.THydrogen-bonded Turntrans-89.9-11.3177-59.8175.119.800112.9L4 I5L4-Q7 PolarHBondContact O-N 3.39Å; L4-Q7 VanDerWaalsContact O-N 3.15Å; I5-Q7 PolarHBondContact O-N 3.19Å
8V92.3Very high89.4Confident22 Ų2277.1 Ų77.113%0.13338%0.375CS..SBendtrans-87.8122.7-179.2178.50000110.2I5 Y12 I14 I52 R89I5-V8 PolarHBondContact O-N 3.48Å; V8-Y12 HydrophobicContact CG1-CG 4.13Å; V8-I14 HydrophobicContact CB-CD1 3.94Å; V8-I14 HydrophobicContact CG1-CD1 3.85Å; V8-I14 HydrophobicContact CG1-CG1 4.19Å; V8-I14 HydrophobicContact CG2-CD1 4.18Å; V8-I52 HydrophobicContact CB-CD1 4.34Å; V8-I52 HydrophobicContact CG1-CD1 3.51Å; V8-I52 HydrophobicContact CG2-CD1 3.77Å; V8-R89 PolarHBondContact O-NH2 2.62Å
9P93.5Very high89.9Confident65 Ų6573.1 Ų73.142%0.42236%0.355SS..  trans-53.4142.6179.9-24.733.3000112.8Q11 Y12 R89P9-Q11 VanDerWaalsContact CB-CD 3.5Å; P9-Q11 PolarHBondContact O-N 3.05Å; P9-Q11 VanDerWaalsContact O-N 3.1Å; P9-Y12 HydrophobicContact CB-CD2 3.94Å; P9-Y12 HydrophobicContact CB-CE2 4.24Å; P9-Y12 HydrophobicContact CG-CD2 4.2Å; P9-Y12 HydrophobicContact CG-CE2 4.18Å; P9-Y12 PolarHBondContact O-N 3.1Å; P9-R89 PolarHBondContact O-NH2 3.38Å
10R90.1Very high90.3Very high230 Ų23069.4 Ų69.487%0.86834%0.337SS*.THydrogen-bonded Turntrans-59.9-27.4-169.1-75.6-172.3178.1165.80.2114.4Y12 R89R10-Y12 PolarHBondContact O-N 2.85Å; R10-R89 PolarHBondContact O-NE 3.47Å
11Q91.1Very high90.7Very high125 Ų12567 Ų6758%0.58433%0.327SS*.THydrogen-bonded Turntrans-68.1-21.3178.869.2-86.429.300113.7P9 N13 E50P9-Q11 VanDerWaalsContact CB-CD 3.5Å; P9-Q11 PolarHBondContact O-N 3.05Å; P9-Q11 VanDerWaalsContact O-N 3.1Å; Q11-N13 PolarHBondContact O-N 3.44Å; Q11-E50 HydrophobicContact CG-CG 4.11Å
12Y95.5Very high92Very high76 Ų7665.7 Ų65.730%0.29832%0.319SS..SBendtrans-77.4121-178.2-79.9-105.3000111.9V8 P9 R10 E50 I52 R89V8-Y12 HydrophobicContact CG1-CG 4.13Å; P9-Y12 HydrophobicContact CB-CD2 3.94Å; P9-Y12 HydrophobicContact CB-CE2 4.24Å; P9-Y12 HydrophobicContact CG-CD2 4.2Å; P9-Y12 HydrophobicContact CG-CE2 4.18Å; P9-Y12 PolarHBondContact O-N 3.1Å; R10-Y12 PolarHBondContact O-N 2.85Å; Y12-E50 CarbonylContact C-O 3.59Å; Y12-E50 VanDerWaalsContact CA-O 3.23Å; Y12-E50 WeakPolarHBondContact CA-O 3.3Å; Y12-E50 HydrophobicContact CD1-CB 4.1Å; Y12-E50 HydrophobicContact CD2-CB 4.3Å; Y12-E50 HydrophobicContact CE1-CB 4.32Å; Y12-E50 HydrophobicContact CE2-CG 4.34Å; Y12-E50 HydrophobicContact CG-CB 4.09Å; Y12-I52 HydrophobicContact CD1-CD1 4.25Å; Y12-I52 HydrophobicContact CD1-CG1 3.93Å; Y12-R89 PolarHBondContact O-NE 2.73Å; Y12-R89 PolarHBondContact O-NH2 2.75Å
13N95.2Very high92.9Very high48 Ų4859.5 Ų59.526%0.25731%0.306SS..EExtended strand (participates in β ladder)trans-66.8139165.3-70.6-62.1000110.3Q11 Y15 E50 T51 I52Q11-N13 PolarHBondContact O-N 3.44Å; N13-Y15 HydrophobicContact CB-CD2 4.35Å; N13-Y15 HydrophobicContact CB-CE2 3.59Å; N13-E50 PolarHBondContact N-O 3.39Å; N13-T51 CarbonylContact O-C 3.52Å; N13-T51 WeakPolarHBondContact O-CA 3.4Å; N13-I52 PolarHBondContact O-N 3.11Å
14I96.1Very high93.6Very high2 Ų259.9 Ų59.91%0.0131%0.308CS..EExtended strand (participates in β ladder)trans-121.8109.4178.5-56.5173.6000107I5 V8 I52 I54 W88I5-I14 HydrophobicContact CB-CD1 4.24Å; I5-I14 HydrophobicContact CG1-CD1 3.85Å; I5-I14 HydrophobicContact CG2-CD1 3.81Å; V8-I14 HydrophobicContact CB-CD1 3.94Å; V8-I14 HydrophobicContact CG1-CD1 3.85Å; V8-I14 HydrophobicContact CG1-CG1 4.19Å; V8-I14 HydrophobicContact CG2-CD1 4.18Å; I14-I52 WeakPolarHBondContact CA-O 3.11Å; I14-I52 HydrophobicContact CG1-CB 4.38Å; I14-I54 HydrophobicContact CG2-CD1 3.89Å; I14-I54 HydrophobicContact CG2-CG1 4.5Å; I14-W88 HydrophobicContact CB-CB 4.17Å; I14-W88 HydrophobicContact CG2-CB 4.1Å; I14-W88 PolarHBondContact O-N 2.8Å
15Y96.7Very high94.3Very high6 Ų663.8 Ų63.82%0.02432%0.317CS..EExtended strand (participates in β ladder)trans-103.3128.5176.5-59.2-76.6000109.9N13 T51 I52 L53 I54 Q86 N87 F108 L109N13-Y15 HydrophobicContact CB-CD2 4.35Å; N13-Y15 HydrophobicContact CB-CE2 3.59Å; Y15-T51 HydrophobicContact CD2-CG2 3.56Å; Y15-T51 HydrophobicContact CE2-CG2 3.64Å; Y15-I52 PolarHBondContact N-O 3.19Å; Y15-L53 HydrophobicContact CD2-CD2 4.18Å; Y15-L53 HydrophobicContact CG-CD2 4.38Å; Y15-I54 PolarHBondContact O-N 2.82Å; Y15-Q86 CarbonylContact C-O 3.41Å; Y15-Q86 VanDerWaalsContact CA-O 3.28Å; Y15-Q86 WeakPolarHBondContact CA-O 3.29Å; Y15-N87 HydrophobicContact CD1-CB 3.93Å; Y15-N87 HydrophobicContact CE1-CB 3.82Å; Y15-N87 WeakPolarHBondContact CE1-ND2 3.39Å; Y15-F108 HydrophobicContact CD1-CD1 4.19Å; Y15-F108 AromaticContact CD1-CE1 3.69Å; Y15-F108 HydrophobicContact CD1-CE1 3.69Å; Y15-F108 AromaticContact CE1-CD1 3.96Å; Y15-F108 HydrophobicContact CE1-CD1 3.96Å; Y15-F108 AromaticContact CE1-CE1 3.78Å; Y15-F108 HydrophobicContact CE1-CE1 3.78Å; Y15-F108 VanDerWaalsContact CE1-O 3.24Å; Y15-F108 WeakPolarHBondContact CE1-O 3.43Å; Y15-F108 PolarHBondContact OH-O 2.97Å; Y15-L109 HydrophobicContact CD1-CD2 4.18Å; Y15-L109 HydrophobicContact CD2-CD2 3.99Å; Y15-L109 HydrophobicContact CE1-CD2 4.33Å; Y15-L109 HydrophobicContact CE2-CD2 4.16Å; Y15-L109 HydrophobicContact CG-CD2 4.01Å
16V96.8Very high95Very high0 Ų064.4 Ų64.40%033%0.329CS..EExtended strand (participates in β ladder)trans-107.7119174.8-170.20000108.6Y18 I54 A56 L85 Q86 W88V16-Y18 HydrophobicContact CB-CE2 3.86Å; V16-Y18 HydrophobicContact CG1-CD1 4.31Å; V16-Y18 HydrophobicContact CG1-CD2 4.18Å; V16-Y18 HydrophobicContact CG1-CE1 3.79Å; V16-Y18 HydrophobicContact CG1-CE2 3.64Å; V16-Y18 HydrophobicContact CG1-CG 4.49Å; V16-Y18 VanDerWaalsContact CG1-CZ 3.42Å; V16-I54 WeakPolarHBondContact CA-O 3.12Å; V16-I54 HydrophobicContact CG1-CB 4.41Å; V16-I54 HydrophobicContact CG1-CG2 4.36Å; V16-I54 HydrophobicContact CG2-CB 4.32Å; V16-I54 HydrophobicContact CG2-CD1 4.42Å; V16-A56 HydrophobicContact CG1-CB 3.87Å; V16-L85 WeakPolarHBondContact O-CA 3.17Å; V16-Q86 PolarHBondContact N-O 2.79Å; V16-Q86 PolarHBondContact O-N 3.41Å; V16-W88 HydrophobicContact CG2-CB 4.31Å; V16-W88 HydrophobicContact CG2-CE3 3.88Å
17L98.1Very high95.5Very high11 Ų1167.6 Ų67.66%0.05832%0.324CS..EExtended strand (participates in β ladder)trans-98105.9175.4176.862.9000108.8C19 L36 I40 I54 Y55 A56 P83 L85L17-C19 WeakPolarHBondContact CG-SG 3.4Å; L17-L36 HydrophobicContact CD1-CD2 3.38Å; L17-L36 HydrophobicContact CD1-CG 4.02Å; L17-I40 HydrophobicContact CD1-CD1 4.41Å; L17-I40 HydrophobicContact CD2-CD1 4.09Å; L17-I54 PolarHBondContact N-O 3.28Å; L17-Y55 HydrophobicContact CD2-CD2 3.78Å; L17-Y55 HydrophobicContact CD2-CE2 3.87Å; L17-Y55 HydrophobicContact CG-CD2 4.33Å; L17-Y55 HydrophobicContact CG-CE2 4.48Å; L17-A56 PolarHBondContact O-N 3.01Å; L17-P83 HydrophobicContact CD1-CB 4.34Å; L17-L85 HydrophobicContact CB-CD1 4.08Å; L17-L85 HydrophobicContact CD1-CD1 4.26Å
18Y98.2Very high95.9Very high5 Ų560.5 Ų60.52%0.0229%0.292CS..EExtended strand (participates in β ladder)trans-87114.6175.5-60.9-82.9000110.1V16 A56 V58 F71 V77 V79 P83 T84 Q86 W88V16-Y18 HydrophobicContact CB-CE2 3.86Å; V16-Y18 HydrophobicContact CG1-CD1 4.31Å; V16-Y18 HydrophobicContact CG1-CD2 4.18Å; V16-Y18 HydrophobicContact CG1-CE1 3.79Å; V16-Y18 HydrophobicContact CG1-CE2 3.64Å; V16-Y18 HydrophobicContact CG1-CG 4.49Å; V16-Y18 VanDerWaalsContact CG1-CZ 3.42Å; Y18-A56 WeakPolarHBondContact CA-O 3.45Å; Y18-A56 HydrophobicContact CD1-CB 3.71Å; Y18-A56 HydrophobicContact CE1-CB 3.91Å; Y18-V58 HydrophobicContact CD1-CG1 4.42Å; Y18-F71 AromaticContact CD1-CD1 3.85Å; Y18-F71 HydrophobicContact CD1-CD1 3.85Å; Y18-F71 HydrophobicContact CD1-CE1 4.02Å; Y18-F71 AromaticContact CE1-CD1 3.81Å; Y18-F71 HydrophobicContact CE1-CD1 3.81Å; Y18-F71 AromaticContact CE1-CE1 3.91Å; Y18-F71 HydrophobicContact CE1-CE1 3.91Å; Y18-V77 HydrophobicContact CE1-CG1 3.79Å; Y18-V79 HydrophobicContact CD1-CG2 3.76Å; Y18-V79 HydrophobicContact CD2-CG2 3.79Å; Y18-V79 HydrophobicContact CE1-CG2 4.13Å; Y18-V79 HydrophobicContact CE2-CG2 4.16Å; Y18-V79 HydrophobicContact CG-CG2 3.57Å; Y18-P83 WeakPolarHBondContact O-CA 3.45Å; Y18-T84 HydrophobicContact CD2-CG2 4.15Å; Y18-T84 WeakPolarHBondContact CD2-O 3.23Å; Y18-T84 PolarHBondContact N-O 2.79Å; Y18-T84 PolarHBondContact O-N 3.04Å; Y18-T84 VanDerWaalsContact O-N 3.09Å; Y18-Q86 HydrophobicContact CE2-CB 4.02Å; Y18-Q86 PolarHBondContact OH-OE1 2.69Å; Y18-Q86 VanDerWaalsContact OH-OE1 3.11Å; Y18-W88 WeakPolarHBondContact OH-CZ3 3.47Å
19C98.7Very high96.2Very high0 Ų063.4 Ų63.40%030%0.3CS..EExtended strand (participates in β ladder)trans-133.6159.1-175.8-76.10000111.1L17 C33 Y55 A56 E57 V58L17-C19 WeakPolarHBondContact CG-SG 3.4Å; C19-C33 HydrophobicContact CB-CB 3.77Å; C19-C33 WeakPolarHBondContact SG-CB 3.4Å; C19-Y55 HydrophobicContact CB-CE1 3.71Å; C19-Y55 HydrophobicContact CB-CE2 3.92Å; C19-Y55 WeakPolarHBondContact CB-OH 3.49Å; C19-A56 PolarHBondContact N-O 3.09Å; C19-E57 WeakPolarHBondContact O-CA 3.31Å; C19-V58 WeakPolarHBondContact O-CG2 3.32Å; C19-V58 PolarHBondContact O-N 3.21Å
20G98.6Very high96.4Very high0 Ų060.9 Ų60.90%028%0.284CS..PPolyproline II helixtrans-59.8147.3169.500000111.6S28 W29G20-S28 VanDerWaalsContact C-OG 3.24Å; G20-S28 VanDerWaalsContact CA-OG 3.28Å; G20-S28 WeakPolarHBondContact CA-OG 3.44Å; G20-S28 PolarHBondContact N-OG 3.3Å; G20-S28 WeakPolarHBondContact O-CB 3.45Å; G20-S28 PolarHBondContact O-OG 2.93Å; G20-W29 VanDerWaalsContact CA-CZ2 3.4Å; G20-W29 VanDerWaalsContact CA-NE1 3.3Å
21S98.3Very high96.8Very high18 Ų1855 Ų5513%0.12628%0.275CS..PPolyproline II helixtrans-54.7148.2177.663.20000112.9W29 E57 G59 T60S21-W29 VanDerWaalsContact N-NE1 3.2Å; S21-W29 VanDerWaalsContact O-CD1 3.25Å; S21-W29 PolarHBondContact O-N 2.78Å; S21-E57 VanDerWaalsContact CA-OE2 3.24Å; S21-E57 WeakPolarHBondContact CA-OE2 3.4Å; S21-E57 VanDerWaalsContact CB-OE2 3.24Å; S21-E57 WeakPolarHBondContact CB-OE2 3.46Å; S21-G59 WeakPolarHBondContact CB-O 3.28Å; S21-G59 PolarHBondContact N-O 3.44Å; S21-G59 VanDerWaalsContact OG-C 3.23Å; S21-G59 PolarHBondContact OG-O 3.1Å; S21-T60 PolarHBondContact OG-N 3.25Å
22K98.2Very high97.1Very high67 Ų6751.5 Ų51.529%0.29126%0.259SS..BIsolated β-bridgetrans-82.6136.1-179.9-69.2177.6172.1-158.40110.8G26 Y27 E37 Y55 E57K22-G26 VanDerWaalsContact CD-O 3.25Å; K22-G26 WeakPolarHBondContact CD-O 3.24Å; K22-Y27 CarbonylContact C-O 3.59Å; K22-Y27 WeakPolarHBondContact CA-O 3.48Å; K22-E37 VanDerWaalsContact CE-OE2 3.24Å; K22-E37 WeakPolarHBondContact CE-OE2 3.41Å; K22-E37 VanDerWaalsContact NZ-CD 3.29Å; K22-E37 IonicContact NZ-OE1 2.9Å; K22-E37 PolarHBondContact NZ-OE1 3.21Å; K22-E37 IonicContact NZ-OE2 3.72Å; K22-E37 PolarHBondContact NZ-OE2 2.93Å; K22-Y55 HydrophobicContact CD-CE1 4.41Å; K22-Y55 VanDerWaalsContact CE-CZ 3.44Å; K22-Y55 WeakPolarHBondContact CE-OH 3.37Å; K22-Y55 HydrophobicContact CG-CE1 4.48Å; K22-E57 WeakPolarHBondContact CG-OE1 3.34Å; K22-E57 PolarHBondContact N-OE1 3.12Å; K22-E57 PolarHBondContact N-OE2 3.13Å
23G95.2Very high97.3Very high48 Ų4847.9 Ų47.950%0.49525%0.245SC..  trans-80.4-174171.700000112.4Y25 G26 Y27G23-Y25 PolarHBondContact O-N 3.38Å; G23-G26 PolarHBondContact O-N 3.27Å; G23-Y27 PolarHBondContact N-O 3.24Å
24Q95.8Very high97.4Very high169 Ų16947.6 Ų47.679%0.7925%0.245SC*.THydrogen-bonded Turntrans-56.6-26.3-17868.2-175.5-1.500115G26Q24-G26 VanDerWaalsContact C-N 3.34Å
25Y95.3Very high97.5Very high179 Ų17949.2 Ų49.270%0.70226%0.259SS*.THydrogen-bonded Turntrans-917.3178-58-63.2000113.4G23 Y27G23-Y25 PolarHBondContact O-N 3.38Å; Y25-Y27 VanDerWaalsContact C-N 3.28Å; Y25-Y27 WeakPolarHBondContact O-CD2 3.42Å; Y25-Y27 WeakPolarHBondContact O-CE2 3.31Å; Y25-Y27 PolarHBondContact O-N 2.95Å
26G95.6Very high97.6Very high37 Ų3749 Ų4938%0.38126%0.258SS..SBendtrans77.47.8178.800000115.2K22 G23 Q24K22-G26 VanDerWaalsContact CD-O 3.25Å; K22-G26 WeakPolarHBondContact CD-O 3.24Å; G23-G26 PolarHBondContact O-N 3.27Å; Q24-G26 VanDerWaalsContact C-N 3.34Å
27Y97.3Very high97.6Very high155 Ų15550.3 Ų50.361%0.60826%0.264SS*.  trans-98.5139.6177-61-69.1000111.5K22 G23 Y25 V34K22-Y27 CarbonylContact C-O 3.59Å; K22-Y27 WeakPolarHBondContact CA-O 3.48Å; G23-Y27 PolarHBondContact N-O 3.24Å; Y25-Y27 VanDerWaalsContact C-N 3.28Å; Y25-Y27 WeakPolarHBondContact O-CD2 3.42Å; Y25-Y27 WeakPolarHBondContact O-CE2 3.31Å; Y25-Y27 PolarHBondContact O-N 2.95Å; Y27-V34 HydrophobicContact CD1-CG1 3.79Å; Y27-V34 HydrophobicContact CD1-CG2 4.27Å; Y27-V34 HydrophobicContact CE1-CG1 4.32Å
28S98.2Very high97.5Very high8 Ų854.3 Ų54.36%0.05628%0.283CS..BIsolated β-bridgetrans-62.8143.3169.3-174.30000110.2G20 C30 C33 V34G20-S28 VanDerWaalsContact C-OG 3.24Å; G20-S28 VanDerWaalsContact CA-OG 3.28Å; G20-S28 WeakPolarHBondContact CA-OG 3.44Å; G20-S28 PolarHBondContact N-OG 3.3Å; G20-S28 WeakPolarHBondContact O-CB 3.45Å; G20-S28 PolarHBondContact O-OG 2.93Å; S28-C30 PolarHBondContact O-N 2.75Å; S28-C30 VanDerWaalsContact O-N 3.11Å; S28-C30 PolarHBondContact OG-N 3.45Å; S28-C33 WeakPolarHBondContact OG-CB 3.46Å; S28-V34 WeakPolarHBondContact O-CG2 3.08Å
29W97.9Very high97.3Very high83 Ų8359.4 Ų59.431%0.31430%0.303SS..SBendtrans-61.7-15.1170.854-106.8000113.3G20 S21 P31 V58 G59 V61 F64 V82G20-W29 VanDerWaalsContact CA-CZ2 3.4Å; G20-W29 VanDerWaalsContact CA-NE1 3.3Å; S21-W29 VanDerWaalsContact N-NE1 3.2Å; S21-W29 VanDerWaalsContact O-CD1 3.25Å; S21-W29 PolarHBondContact O-N 2.78Å; W29-P31 WeakPolarHBondContact O-CD 3.49Å; W29-V58 HydrophobicContact CZ2-CG2 4.26Å; W29-G59 PolarHBondContact NE1-O 3.46Å; W29-V61 HydrophobicContact CB-CG2 4.01Å; W29-V61 HydrophobicContact CD2-CB 4.42Å; W29-V61 HydrophobicContact CD2-CG2 3.32Å; W29-V61 HydrophobicContact CE3-CG2 3.43Å; W29-V61 VanDerWaalsContact CE3-CG2 3.43Å; W29-V61 HydrophobicContact CG-CG2 3.59Å; W29-V61 HydrophobicContact CZ2-CG2 4.42Å; W29-V61 HydrophobicContact CZ3-CG2 4.04Å; W29-F64 HydrophobicContact CH2-CD1 4.09Å; W29-F64 HydrophobicContact CZ2-CB 4.19Å; W29-F64 HydrophobicContact CZ2-CD1 4.46Å; W29-V82 HydrophobicContact CH2-CG2 3.54Å; W29-V82 HydrophobicContact CZ2-CG2 4.36Å; W29-V82 HydrophobicContact CZ3-CG2 4Å
30C98.1Very high97.1Very high11 Ų1159.9 Ų59.97%0.07431%0.305CS..SBendtrans-94.8114.9175.8179.70000110.3S28 M32 C33 V34 V82S28-C30 PolarHBondContact O-N 2.75Å; S28-C30 VanDerWaalsContact O-N 3.11Å; S28-C30 PolarHBondContact OG-N 3.45Å; C30-M32 VanDerWaalsContact C-N 3.27Å; C30-M32 PolarHBondContact O-N 2.81Å; C30-C33 HydrophobicContact CB-CB 3.81Å; C30-C33 WeakPolarHBondContact CB-SG 3.37Å; C30-C33 VanDerWaalsContact O-CB 3.31Å; C30-C33 WeakPolarHBondContact O-CB 3.44Å; C30-C33 PolarHBondContact O-N 3.29Å; C30-V34 PolarHBondContact O-N 2.95Å; C30-V82 HydrophobicContact CB-CG2 4.21Å
31P97.7Very high96.9Very high106 Ų10665.4 Ų65.469%0.68833%0.329SS*.Hα-helixtrans-59.3-36.3180-25.734.9000113.3W29 C33 V34 A35W29-P31 WeakPolarHBondContact O-CD 3.49Å; P31-C33 VanDerWaalsContact C-N 3.34Å; P31-C33 PolarHBondContact O-N 3.45Å; P31-V34 PolarHBondContact O-N 2.94Å; P31-A35 PolarHBondContact O-N 3.29Å
32M98.3Very high96.6Very high52 Ų5268.7 Ų68.726%0.25635%0.346SS..Hα-helixtrans-62.8-40.9174.4-69.3-166.1-63.100111.3C30 V34 A35 L36 P83 Y97 F100C30-M32 VanDerWaalsContact C-N 3.27Å; C30-M32 PolarHBondContact O-N 2.81Å; M32-V34 VanDerWaalsContact C-N 3.3Å; M32-V34 PolarHBondContact O-N 3.3Å; M32-A35 PolarHBondContact O-N 3.27Å; M32-L36 WeakPolarHBondContact O-CB 3.5Å; M32-L36 PolarHBondContact O-N 3Å; M32-P83 HydrophobicContact CB-CG 4.25Å; M32-Y97 HydrophobicContact SD-CD1 4.25Å; M32-Y97 HydrophobicContact SD-CE1 3.88Å; M32-F100 HydrophobicContact CB-CE2 3.97Å; M32-F100 HydrophobicContact CB-CZ 3.72Å; M32-F100 HydrophobicContact CG-CE2 4.25Å; M32-F100 HydrophobicContact CG-CZ 4.27Å; M32-F100 VanDerWaalsContact O-CZ 3.24Å; M32-F100 WeakPolarHBondContact O-CZ 3.45Å; M32-F100 HydrophobicContact SD-CE2 4.13Å
33C98.7Very high96.3Very high0 Ų065.8 Ų65.80%033%0.333CS..Hα-helixtrans-60.6-40.9176.4-67.20000111.9C19 S28 C30 P31 L36 E37C19-C33 HydrophobicContact CB-CB 3.77Å; C19-C33 WeakPolarHBondContact SG-CB 3.4Å; S28-C33 WeakPolarHBondContact OG-CB 3.46Å; C30-C33 HydrophobicContact CB-CB 3.81Å; C30-C33 WeakPolarHBondContact CB-SG 3.37Å; C30-C33 VanDerWaalsContact O-CB 3.31Å; C30-C33 WeakPolarHBondContact O-CB 3.44Å; C30-C33 PolarHBondContact O-N 3.29Å; P31-C33 VanDerWaalsContact C-N 3.34Å; P31-C33 PolarHBondContact O-N 3.45Å; C33-L36 PolarHBondContact O-N 3.21Å; C33-E37 WeakPolarHBondContact O-CB 3.44Å; C33-E37 PolarHBondContact O-N 2.65Å
34V98.4Very high96.1Very high42 Ų4265.7 Ų65.726%0.25533%0.328SS..Hα-helixtrans-62.1-47.5175.7178.80000111.2Y27 S28 C30 P31 M32 L36 E37 Q38Y27-V34 HydrophobicContact CD1-CG1 3.79Å; Y27-V34 HydrophobicContact CD1-CG2 4.27Å; Y27-V34 HydrophobicContact CE1-CG1 4.32Å; S28-V34 WeakPolarHBondContact O-CG2 3.08Å; C30-V34 PolarHBondContact O-N 2.95Å; P31-V34 PolarHBondContact O-N 2.94Å; M32-V34 VanDerWaalsContact C-N 3.3Å; M32-V34 PolarHBondContact O-N 3.3Å; V34-L36 PolarHBondContact O-N 3.06Å; V34-E37 PolarHBondContact O-N 3.38Å; V34-Q38 PolarHBondContact O-N 3.41Å; V34-Q38 VanDerWaalsContact O-N 3.08Å
35A97.8Very high95.8Very high37 Ų3767.3 Ų67.331%0.30633%0.328SS..Hα-helixtrans-62.2-42.9178.800000112.3P31 M32 Q38 Y39 F100P31-A35 PolarHBondContact O-N 3.29Å; M32-A35 PolarHBondContact O-N 3.27Å; A35-Q38 PolarHBondContact O-N 2.86Å; A35-Y39 PolarHBondContact O-N 3.22Å; A35-F100 HydrophobicContact CB-CE1 3.89Å
36L98Very high95.7Very high0 Ų061.4 Ų61.40%031%0.305CS..Hα-helixtrans-67-40.7178.6179.858.5000112.2L17 M32 C33 V34 Q38 Y39 I40 P83 C99 F100 L105L17-L36 HydrophobicContact CD1-CD2 3.38Å; L17-L36 HydrophobicContact CD1-CG 4.02Å; M32-L36 WeakPolarHBondContact O-CB 3.5Å; M32-L36 PolarHBondContact O-N 3Å; C33-L36 PolarHBondContact O-N 3.21Å; V34-L36 PolarHBondContact O-N 3.06Å; L36-Q38 VanDerWaalsContact C-N 3.26Å; L36-Q38 PolarHBondContact O-N 3.26Å; L36-Y39 PolarHBondContact O-N 3.35Å; L36-I40 HydrophobicContact CD1-CD1 3.99Å; L36-I40 HydrophobicContact CD1-CG1 4.26Å; L36-I40 HydrophobicContact CG-CD1 4.03Å; L36-I40 PolarHBondContact O-N 3.23Å; L36-P83 HydrophobicContact CB-CG 4.4Å; L36-P83 HydrophobicContact CD2-CB 3.45Å; L36-P83 VanDerWaalsContact CD2-CB 3.45Å; L36-P83 HydrophobicContact CD2-CG 3.63Å; L36-C99 HydrophobicContact CD1-CB 3.88Å; L36-C99 HydrophobicContact CD2-CB 3.57Å; L36-C99 HydrophobicContact CG-CB 4.33Å; L36-F100 HydrophobicContact CB-CE1 4.01Å; L36-F100 HydrophobicContact CB-CZ 3.89Å; L36-L105 HydrophobicContact CD1-CD1 4.19Å; L36-L105 HydrophobicContact CD1-CD2 4.16Å
37E96.9Very high95.6Very high28 Ų2860.5 Ų60.513%0.13129%0.291CS..Hα-helixtrans-57.7-42.7173.3-175.8178.216100110.6K22 C33 V34 I40 K41 Y55K22-E37 VanDerWaalsContact CE-OE2 3.24Å; K22-E37 WeakPolarHBondContact CE-OE2 3.41Å; K22-E37 VanDerWaalsContact NZ-CD 3.29Å; K22-E37 IonicContact NZ-OE1 2.9Å; K22-E37 PolarHBondContact NZ-OE1 3.21Å; K22-E37 IonicContact NZ-OE2 3.72Å; K22-E37 PolarHBondContact NZ-OE2 2.93Å; C33-E37 WeakPolarHBondContact O-CB 3.44Å; C33-E37 PolarHBondContact O-N 2.65Å; V34-E37 PolarHBondContact O-N 3.38Å; E37-I40 PolarHBondContact O-N 3.15Å; E37-K41 HydrophobicContact CG-CD 4.33Å; E37-K41 WeakPolarHBondContact O-CB 3.32Å; E37-K41 VanDerWaalsContact O-CG 3.29Å; E37-K41 WeakPolarHBondContact O-CG 3.46Å; E37-K41 PolarHBondContact O-N 3.03Å; E37-K41 VanDerWaalsContact OE1-CE 3.27Å; E37-K41 WeakPolarHBondContact OE1-CE 3.39Å; E37-K41 IonicContact OE1-NZ 2.7Å; E37-K41 PolarHBondContact OE1-NZ 2.91Å; E37-Y55 HydrophobicContact CB-CE2 4.41Å; E37-Y55 HydrophobicContact CG-CE2 4.27Å; E37-Y55 WeakPolarHBondContact OE2-CE2 3.46Å; E37-Y55 PolarHBondContact OE2-OH 3.2Å
38Q96Very high95.4Very high95 Ų9555.2 Ų55.244%0.44428%0.275SS..Hα-helixtrans-64.8-42.3176.1-172.159.650.200112.6V34 A35 L36 K41 N42V34-Q38 PolarHBondContact O-N 3.41Å; V34-Q38 VanDerWaalsContact O-N 3.08Å; A35-Q38 PolarHBondContact O-N 2.86Å; L36-Q38 VanDerWaalsContact C-N 3.26Å; L36-Q38 PolarHBondContact O-N 3.26Å; Q38-K41 PolarHBondContact O-N 3.42Å; Q38-N42 PolarHBondContact NE2-OD1 3.23Å; Q38-N42 VanDerWaalsContact O-CG 3.23Å; Q38-N42 PolarHBondContact O-N 3.13Å; Q38-N42 PolarHBondContact O-OD1 3.04Å
39Y94.6Very high95.1Very high112 Ų11263.1 Ų63.144%0.43931%0.312SS..Hα-helixtrans-63-44.8176.9-73.7-3.1000112A35 L36 K41 N42 L43 F100A35-Y39 PolarHBondContact O-N 3.22Å; L36-Y39 PolarHBondContact O-N 3.35Å; Y39-K41 PolarHBondContact O-N 2.9Å; Y39-N42 PolarHBondContact O-N 3.12Å; Y39-L43 VanDerWaalsContact O-CG 3.31Å; Y39-L43 WeakPolarHBondContact O-CG 3.41Å; Y39-L43 PolarHBondContact O-N 2.67Å; Y39-F100 HydrophobicContact CD2-CD1 4.14Å; Y39-F100 AromaticContact CE2-CD1 3.88Å; Y39-F100 HydrophobicContact CE2-CD1 3.88Å
40I95.4Very high94.9Very high11 Ų1162.9 Ų62.96%0.05631%0.314CS..Hα-helixtrans-62.8-42.9176.4-78.4167.6000110.9L17 L36 E37 N42 L43 A44 M47 L53 L85 L109L17-I40 HydrophobicContact CD1-CD1 4.41Å; L17-I40 HydrophobicContact CD2-CD1 4.09Å; L36-I40 HydrophobicContact CD1-CD1 3.99Å; L36-I40 HydrophobicContact CD1-CG1 4.26Å; L36-I40 HydrophobicContact CG-CD1 4.03Å; L36-I40 PolarHBondContact O-N 3.23Å; E37-I40 PolarHBondContact O-N 3.15Å; I40-N42 VanDerWaalsContact C-N 3.32Å; I40-N42 PolarHBondContact O-N 3.2Å; I40-L43 CarbonylContact O-C 3.53Å; I40-L43 PolarHBondContact O-N 3.41Å; I40-L43 VanDerWaalsContact O-N 3.09Å; I40-A44 PolarHBondContact O-N 2.92Å; I40-M47 HydrophobicContact CB-CE 4.49Å; I40-M47 HydrophobicContact CG2-CE 3.99Å; I40-M47 WeakPolarHBondContact O-CE 3.28Å; I40-L53 HydrophobicContact CG2-CD1 3.64Å; I40-L53 HydrophobicContact CG2-CD2 4.24Å; I40-L85 HydrophobicContact CD1-CD1 4.2Å; I40-L85 HydrophobicContact CD1-CD2 4.4Å; I40-L109 HydrophobicContact CG1-CD1 4.14Å
41K94Very high94.8Very high116 Ų11663.6 Ų63.650%0.50432%0.318SS..Hα-helixtrans-57.9-43.5174.9-76.5173.7-177.3169.80112.1E37 Q38 Y39 L43 A44E37-K41 HydrophobicContact CG-CD 4.33Å; E37-K41 WeakPolarHBondContact O-CB 3.32Å; E37-K41 VanDerWaalsContact O-CG 3.29Å; E37-K41 WeakPolarHBondContact O-CG 3.46Å; E37-K41 PolarHBondContact O-N 3.03Å; E37-K41 VanDerWaalsContact OE1-CE 3.27Å; E37-K41 WeakPolarHBondContact OE1-CE 3.39Å; E37-K41 IonicContact OE1-NZ 2.7Å; E37-K41 PolarHBondContact OE1-NZ 2.91Å; Q38-K41 PolarHBondContact O-N 3.42Å; Y39-K41 PolarHBondContact O-N 2.9Å; K41-L43 VanDerWaalsContact C-N 3.26Å; K41-L43 PolarHBondContact O-N 2.68Å; K41-A44 WeakPolarHBondContact O-CB 3.47Å; K41-A44 PolarHBondContact O-N 2.84Å
42N91.9Very high94.7Very high87 Ų8761.1 Ų61.147%0.46530%0.299SS..Hα-helixtrans-67.1-28.6177.5-67.2-8.9000112.8Q38 Y39 I40Q38-N42 PolarHBondContact NE2-OD1 3.23Å; Q38-N42 VanDerWaalsContact O-CG 3.23Å; Q38-N42 PolarHBondContact O-N 3.13Å; Q38-N42 PolarHBondContact O-OD1 3.04Å; Y39-N42 PolarHBondContact O-N 3.12Å; I40-N42 VanDerWaalsContact C-N 3.32Å; I40-N42 PolarHBondContact O-N 3.2Å
43L91.8Very high94.6Very high5 Ų562.3 Ų62.33%0.02631%0.305CS..Hα-helixtrans-85.5-17.8177.1-69.6175.2000113.3Y39 I40 K41 Y45 Y46 M47 F102 L105 T106 L109 V117Y39-L43 VanDerWaalsContact O-CG 3.31Å; Y39-L43 WeakPolarHBondContact O-CG 3.41Å; Y39-L43 PolarHBondContact O-N 2.67Å; I40-L43 CarbonylContact O-C 3.53Å; I40-L43 PolarHBondContact O-N 3.41Å; I40-L43 VanDerWaalsContact O-N 3.09Å; K41-L43 VanDerWaalsContact C-N 3.26Å; K41-L43 PolarHBondContact O-N 2.68Å; L43-Y45 VanDerWaalsContact C-N 3.25Å; L43-Y45 PolarHBondContact O-N 3.43Å; L43-Y45 VanDerWaalsContact O-N 3.14Å; L43-Y46 WeakPolarHBondContact O-CA 3.14Å; L43-Y46 PolarHBondContact O-N 2.77Å; L43-M47 HydrophobicContact CB-CE 3.53Å; L43-M47 WeakPolarHBondContact O-CG 3.22Å; L43-M47 PolarHBondContact O-N 2.8Å; L43-F102 HydrophobicContact CD2-CE2 4.25Å; L43-F102 HydrophobicContact CD2-CZ 4.48Å; L43-L105 HydrophobicContact CD1-CD2 3.95Å; L43-L105 HydrophobicContact CD1-CG 4.3Å; L43-T106 HydrophobicContact CD1-CG2 3.91Å; L43-T106 HydrophobicContact CD2-CG2 3.82Å; L43-L109 HydrophobicContact CD1-CD1 4.02Å; L43-V117 HydrophobicContact CD2-CG1 3.6Å; L43-V117 HydrophobicContact CD2-CG2 4.38Å
44A91.5Very high94.4Very high47 Ų4764 Ų6439%0.38831%0.314SS..G310 helixtrans-55.3-38.6-16900000113.3I40 K41 Y46 M47I40-A44 PolarHBondContact O-N 2.92Å; K41-A44 WeakPolarHBondContact O-CB 3.47Å; K41-A44 PolarHBondContact O-N 2.84Å; A44-Y46 PolarHBondContact O-N 2.83Å; A44-M47 PolarHBondContact O-N 2.85Å
45Y89.4Confident94.3Very high202 Ų20265 Ų6579%0.79231%0.314SS*.G310 helixtrans-64.2-24.4177.7-175.5-98.8000113.7L43L43-Y45 VanDerWaalsContact C-N 3.25Å; L43-Y45 PolarHBondContact O-N 3.43Å; L43-Y45 VanDerWaalsContact O-N 3.14Å
46Y91.4Very high94.3Very high56 Ų5664 Ų6422%0.2231%0.305CS..G310 helixtrans-101.4-1.6-177.9-53.3-78.9000113.2L43 A44 K116 V117 V120L43-Y46 WeakPolarHBondContact O-CA 3.14Å; L43-Y46 PolarHBondContact O-N 2.77Å; A44-Y46 PolarHBondContact O-N 2.83Å; Y46-K116 HydrophobicContact CE1-CB 4.04Å; Y46-V117 HydrophobicContact CD1-CG2 4.16Å; Y46-V117 HydrophobicContact CD2-CG2 3.84Å; Y46-V117 HydrophobicContact CE2-CG2 4.24Å; Y46-V117 HydrophobicContact CG-CG2 3.8Å; Y46-V120 WeakPolarHBondContact OH-CG2 3.48Å
47M93.5Very high94.2Very high17 Ų1768 Ų688%0.08432%0.324CS..SBendtrans-76.5154175.6-64.2-175.2-162.200110.2I40 L43 A44 T51 L53 L109 V111I40-M47 HydrophobicContact CB-CE 4.49Å; I40-M47 HydrophobicContact CG2-CE 3.99Å; I40-M47 WeakPolarHBondContact O-CE 3.28Å; L43-M47 HydrophobicContact CB-CE 3.53Å; L43-M47 WeakPolarHBondContact O-CG 3.22Å; L43-M47 PolarHBondContact O-N 2.8Å; A44-M47 PolarHBondContact O-N 2.85Å; M47-T51 HydrophobicContact SD-CG2 4.36Å; M47-L53 HydrophobicContact CE-CD1 4.49Å; M47-L53 HydrophobicContact SD-CD1 4.04Å; M47-L53 HydrophobicContact SD-CD2 4.47Å; M47-L109 HydrophobicContact CE-CB 4.42Å; M47-L109 HydrophobicContact CE-CD1 3.68Å; M47-L109 HydrophobicContact CE-CD2 4.27Å; M47-L109 HydrophobicContact CE-CG 4.35Å; M47-L109 HydrophobicContact SD-CB 4.45Å; M47-L109 HydrophobicContact SD-CD2 4.29Å; M47-V111 HydrophobicContact CG-CG2 3.93Å
48P93.8Very high94.3Very high44 Ų4466.8 Ų66.829%0.28632%0.319SS..  trans-54142.3171.5-24.634.4000111.2E50 T51 G110P48-E50 PolarHBondContact O-N 2.8Å; P48-T51 WeakPolarHBondContact O-CB 3.43Å; P48-T51 PolarHBondContact O-N 3.14Å; P48-T51 PolarHBondContact O-OG1 2.88Å; P48-G110 WeakPolarHBondContact CD-O 3.5Å; P48-G110 WeakPolarHBondContact CG-O 3.35Å
49Q92.7Very high94.4Very high174 Ų17462.8 Ų62.881%0.81330%0.303SS*.SBendtrans-61.1-31.8179.2-69.8-171.9-25.700111.7T51Q49-T51 PolarHBondContact O-N 3.28Å
50E94.2Very high94.5Very high78 Ų7859.8 Ų59.836%0.36430%0.296SS..SBendtrans-7951.7173.6-56.675.1-16500111.1Q11 Y12 N13 P48Q11-E50 HydrophobicContact CG-CG 4.11Å; Y12-E50 CarbonylContact C-O 3.59Å; Y12-E50 VanDerWaalsContact CA-O 3.23Å; Y12-E50 WeakPolarHBondContact CA-O 3.3Å; Y12-E50 HydrophobicContact CD1-CB 4.1Å; Y12-E50 HydrophobicContact CD2-CB 4.3Å; Y12-E50 HydrophobicContact CE1-CB 4.32Å; Y12-E50 HydrophobicContact CE2-CG 4.34Å; Y12-E50 HydrophobicContact CG-CB 4.09Å; N13-E50 PolarHBondContact N-O 3.39Å; P48-E50 PolarHBondContact O-N 2.8Å
51T95.6Very high94.6Very high27 Ų2761 Ų6117%0.16630%0.304CS..EExtended strand (participates in β ladder)trans-127.6129.2178.1-600000110.9N13 Y15 M47 P48 Q49 L53N13-T51 CarbonylContact O-C 3.52Å; N13-T51 WeakPolarHBondContact O-CA 3.4Å; Y15-T51 HydrophobicContact CD2-CG2 3.56Å; Y15-T51 HydrophobicContact CE2-CG2 3.64Å; M47-T51 HydrophobicContact SD-CG2 4.36Å; P48-T51 WeakPolarHBondContact O-CB 3.43Å; P48-T51 PolarHBondContact O-N 3.14Å; P48-T51 PolarHBondContact O-OG1 2.88Å; Q49-T51 PolarHBondContact O-N 3.28Å; T51-L53 HydrophobicContact CG2-CG 4.36Å
52I95.6Very high94.8Very high54 Ų5461.6 Ų61.628%0.27731%0.309SS..EExtended strand (participates in β ladder)trans-111.8125.4170.8-58.6-175.8000108.3V8 Y12 N13 I14 Y15 I54V8-I52 HydrophobicContact CB-CD1 4.34Å; V8-I52 HydrophobicContact CG1-CD1 3.51Å; V8-I52 HydrophobicContact CG2-CD1 3.77Å; Y12-I52 HydrophobicContact CD1-CD1 4.25Å; Y12-I52 HydrophobicContact CD1-CG1 3.93Å; N13-I52 PolarHBondContact O-N 3.11Å; I14-I52 WeakPolarHBondContact CA-O 3.11Å; I14-I52 HydrophobicContact CG1-CB 4.38Å; Y15-I52 PolarHBondContact N-O 3.19Å; I52-I54 HydrophobicContact CG2-CG1 4.07Å
53L95.7Very high95.1Very high76 Ų7662.6 Ų62.640%0.39831%0.31SS..EExtended strand (participates in β ladder)trans-105.3125.1172.2-66.8166.2000109.3Y15 I40 M47 T51 L109Y15-L53 HydrophobicContact CD2-CD2 4.18Å; Y15-L53 HydrophobicContact CG-CD2 4.38Å; I40-L53 HydrophobicContact CG2-CD1 3.64Å; I40-L53 HydrophobicContact CG2-CD2 4.24Å; M47-L53 HydrophobicContact CE-CD1 4.49Å; M47-L53 HydrophobicContact SD-CD1 4.04Å; M47-L53 HydrophobicContact SD-CD2 4.47Å; T51-L53 HydrophobicContact CG2-CG 4.36Å; L53-L109 HydrophobicContact CD2-CD2 4.49Å
54I95.3Very high95.3Very high36 Ų3663 Ų6319%0.18531%0.312CS..EExtended strand (participates in β ladder)trans-114124175.9-59178.6000108.2M1 L4 I14 Y15 V16 L17 I52M1-I54 HydrophobicContact CE-CD1 3.89Å; M1-I54 HydrophobicContact CE-CG2 4.01Å; M1-I54 HydrophobicContact SD-CD1 3.79Å; L4-I54 HydrophobicContact CD2-CD1 4.47Å; I14-I54 HydrophobicContact CG2-CD1 3.89Å; I14-I54 HydrophobicContact CG2-CG1 4.5Å; Y15-I54 PolarHBondContact O-N 2.82Å; V16-I54 WeakPolarHBondContact CA-O 3.12Å; V16-I54 HydrophobicContact CG1-CB 4.41Å; V16-I54 HydrophobicContact CG1-CG2 4.36Å; V16-I54 HydrophobicContact CG2-CB 4.32Å; V16-I54 HydrophobicContact CG2-CD1 4.42Å; L17-I54 PolarHBondContact N-O 3.28Å; I52-I54 HydrophobicContact CG2-CG1 4.07Å
55Y96.1Very high95.5Very high63 Ų6369.6 Ų69.625%0.24733%0.327CS..EExtended strand (participates in β ladder)trans-91.6118.2169.7-162.3-81.8000109.3L17 C19 K22 E37 E57L17-Y55 HydrophobicContact CD2-CD2 3.78Å; L17-Y55 HydrophobicContact CD2-CE2 3.87Å; L17-Y55 HydrophobicContact CG-CD2 4.33Å; L17-Y55 HydrophobicContact CG-CE2 4.48Å; C19-Y55 HydrophobicContact CB-CE1 3.71Å; C19-Y55 HydrophobicContact CB-CE2 3.92Å; C19-Y55 WeakPolarHBondContact CB-OH 3.49Å; K22-Y55 HydrophobicContact CD-CE1 4.41Å; K22-Y55 VanDerWaalsContact CE-CZ 3.44Å; K22-Y55 WeakPolarHBondContact CE-OH 3.37Å; K22-Y55 HydrophobicContact CG-CE1 4.48Å; E37-Y55 HydrophobicContact CB-CE2 4.41Å; E37-Y55 HydrophobicContact CG-CE2 4.27Å; E37-Y55 WeakPolarHBondContact OE2-CE2 3.46Å; E37-Y55 PolarHBondContact OE2-OH 3.2Å; Y55-E57 HydrophobicContact CD1-CG 3.98Å; Y55-E57 HydrophobicContact CE1-CG 3.84Å
56A96.2Very high95.8Very high15 Ų1563.6 Ų63.612%0.12431%0.308CS..EExtended strand (participates in β ladder)trans-113.3116.2-179.900000110.1V16 L17 Y18 C19 F71V16-A56 HydrophobicContact CG1-CB 3.87Å; L17-A56 PolarHBondContact O-N 3.01Å; Y18-A56 WeakPolarHBondContact CA-O 3.45Å; Y18-A56 HydrophobicContact CD1-CB 3.71Å; Y18-A56 HydrophobicContact CE1-CB 3.91Å; C19-A56 PolarHBondContact N-O 3.09Å; A56-F71 HydrophobicContact CB-CE1 4.43Å
57E97.8Very high96Very high85 Ų8565.1 Ų65.140%0.39733%0.325SS..EExtended strand (participates in β ladder)trans-82.4121.6177.4-64.3-165.9-179.100110.9C19 S21 K22 Y55 G59 F71C19-E57 WeakPolarHBondContact O-CA 3.31Å; S21-E57 VanDerWaalsContact CA-OE2 3.24Å; S21-E57 WeakPolarHBondContact CA-OE2 3.4Å; S21-E57 VanDerWaalsContact CB-OE2 3.24Å; S21-E57 WeakPolarHBondContact CB-OE2 3.46Å; K22-E57 WeakPolarHBondContact CG-OE1 3.34Å; K22-E57 PolarHBondContact N-OE1 3.12Å; K22-E57 PolarHBondContact N-OE2 3.13Å; Y55-E57 HydrophobicContact CD1-CG 3.98Å; Y55-E57 HydrophobicContact CE1-CG 3.84Å; E57-G59 PolarHBondContact O-N 2.93Å; E57-F71 VanDerWaalsContact O-CE2 3.3Å; E57-F71 WeakPolarHBondContact O-CE2 3.33Å; E57-F71 WeakPolarHBondContact O-CZ 3.49Å
58V97.6Very high96Very high3 Ų370.4 Ų70.42%0.01835%0.354CS..  trans-82.3-1.3-179.1-560000113.9Y18 C19 W29 F64 N69 F71 V82Y18-V58 HydrophobicContact CD1-CG1 4.42Å; C19-V58 WeakPolarHBondContact O-CG2 3.32Å; C19-V58 PolarHBondContact O-N 3.21Å; W29-V58 HydrophobicContact CZ2-CG2 4.26Å; V58-F64 HydrophobicContact CB-CD2 3.68Å; V58-F64 HydrophobicContact CB-CE2 4.13Å; V58-F64 HydrophobicContact CB-CG 4.3Å; V58-F64 HydrophobicContact CG1-CD2 4.43Å; V58-F64 HydrophobicContact CG1-CE2 4.39Å; V58-F64 HydrophobicContact CG2-CB 3.9Å; V58-F64 HydrophobicContact CG2-CD1 4.27Å; V58-F64 HydrophobicContact CG2-CD2 3.49Å; V58-F64 VanDerWaalsContact CG2-CD2 3.49Å; V58-F64 HydrophobicContact CG2-CE2 4.07Å; V58-F64 HydrophobicContact CG2-CG 3.61Å; V58-N69 PolarHBondContact O-ND2 3.4Å; V58-F71 HydrophobicContact CB-CD2 4.02Å; V58-F71 HydrophobicContact CB-CE2 4.45Å; V58-F71 HydrophobicContact CB-CG 4.3Å; V58-F71 HydrophobicContact CG1-CB 4.34Å; V58-F71 HydrophobicContact CG1-CD1 4.31Å; V58-F71 HydrophobicContact CG1-CD2 4.2Å; V58-F71 HydrophobicContact CG1-CG 4.04Å; V58-V82 HydrophobicContact CG1-CG1 4.05Å; V58-V82 HydrophobicContact CG2-CG1 3.74Å
59G98Very high96.2Very high11 Ų1169.2 Ų69.211%0.11335%0.345CS..  trans101.4-175-172.800000113.4S21 W29 E57S21-G59 WeakPolarHBondContact CB-O 3.28Å; S21-G59 PolarHBondContact N-O 3.44Å; S21-G59 VanDerWaalsContact OG-C 3.23Å; S21-G59 PolarHBondContact OG-O 3.1Å; W29-G59 PolarHBondContact NE1-O 3.46Å; E57-G59 PolarHBondContact O-N 2.93Å
60T97.9Very high96.2Very high49 Ų4967.3 Ų67.330%0.30134%0.336SS..  trans-65.5171.6174.277.50000111.4S21 E62 Q63 F64S21-T60 PolarHBondContact OG-N 3.25Å; T60-E62 VanDerWaalsContact C-N 3.27Å; T60-E62 WeakPolarHBondContact CB-OE2 3.46Å; T60-E62 PolarHBondContact O-N 3.32Å; T60-E62 PolarHBondContact OG1-N 3.07Å; T60-E62 PolarHBondContact OG1-OE2 2.69Å; T60-Q63 PolarHBondContact O-N 3.07Å; T60-Q63 WeakPolarHBondContact OG1-CG 3.47Å; T60-Q63 PolarHBondContact OG1-N 3.01Å; T60-F64 WeakPolarHBondContact O-CB 3.42Å; T60-F64 PolarHBondContact O-N 3.11Å
61V96.9Very high96.3Very high35 Ų3566 Ų6621%0.21233%0.329CS..Hα-helixtrans-56.5-44.5176.6-179.20000110.8W29 F64 R65W29-V61 HydrophobicContact CB-CG2 4.01Å; W29-V61 HydrophobicContact CD2-CB 4.42Å; W29-V61 HydrophobicContact CD2-CG2 3.32Å; W29-V61 HydrophobicContact CE3-CG2 3.43Å; W29-V61 VanDerWaalsContact CE3-CG2 3.43Å; W29-V61 HydrophobicContact CG-CG2 3.59Å; W29-V61 HydrophobicContact CZ2-CG2 4.42Å; W29-V61 HydrophobicContact CZ3-CG2 4.04Å; V61-F64 PolarHBondContact O-N 2.84Å; V61-R65 HydrophobicContact CG1-CG 4.5Å; V61-R65 WeakPolarHBondContact O-CB 3.37Å; V61-R65 VanDerWaalsContact O-CG 3.25Å; V61-R65 WeakPolarHBondContact O-CG 3.49Å; V61-R65 PolarHBondContact O-N 2.83Å
62E97.6Very high96.2Very high130 Ų13067.8 Ų67.861%0.60733%0.333SS*.Hα-helixtrans-66.4-46.8-179.1-56.868.9-145.800110.5T60 F64 R65 N66T60-E62 VanDerWaalsContact C-N 3.27Å; T60-E62 WeakPolarHBondContact CB-OE2 3.46Å; T60-E62 PolarHBondContact O-N 3.32Å; T60-E62 PolarHBondContact OG1-N 3.07Å; T60-E62 PolarHBondContact OG1-OE2 2.69Å; E62-F64 PolarHBondContact O-N 2.91Å; E62-R65 PolarHBondContact O-N 2.85Å; E62-N66 PolarHBondContact O-N 3.23Å; E62-N66 VanDerWaalsContact O-N 3.13Å
63Q97.8Very high96Very high107 Ų10769.7 Ų69.750%0.534%0.344SS..Hα-helixtrans-62.3-41.3177.5-70.3175.4-27.900111.9T60 N66 N69T60-Q63 PolarHBondContact O-N 3.07Å; T60-Q63 WeakPolarHBondContact OG1-CG 3.47Å; T60-Q63 PolarHBondContact OG1-N 3.01Å; Q63-N66 WeakPolarHBondContact O-CB 3.46Å; Q63-N66 PolarHBondContact O-N 2.7Å; Q63-N69 WeakPolarHBondContact O-CB 3.45Å; Q63-N69 PolarHBondContact O-ND2 3.22Å
64F97.1Very high95.5Very high13 Ų1368.3 Ų68.36%0.05734%0.338CS..Hα-helixtrans-75.6-29.2179.7-175.6-117.4000112.5W29 V58 T60 V61 E62 N66 R72 V79 V82W29-F64 HydrophobicContact CH2-CD1 4.09Å; W29-F64 HydrophobicContact CZ2-CB 4.19Å; W29-F64 HydrophobicContact CZ2-CD1 4.46Å; V58-F64 HydrophobicContact CB-CD2 3.68Å; V58-F64 HydrophobicContact CB-CE2 4.13Å; V58-F64 HydrophobicContact CB-CG 4.3Å; V58-F64 HydrophobicContact CG1-CD2 4.43Å; V58-F64 HydrophobicContact CG1-CE2 4.39Å; V58-F64 HydrophobicContact CG2-CB 3.9Å; V58-F64 HydrophobicContact CG2-CD1 4.27Å; V58-F64 HydrophobicContact CG2-CD2 3.49Å; V58-F64 VanDerWaalsContact CG2-CD2 3.49Å; V58-F64 HydrophobicContact CG2-CE2 4.07Å; V58-F64 HydrophobicContact CG2-CG 3.61Å; T60-F64 WeakPolarHBondContact O-CB 3.42Å; T60-F64 PolarHBondContact O-N 3.11Å; V61-F64 PolarHBondContact O-N 2.84Å; E62-F64 PolarHBondContact O-N 2.91Å; F64-N66 VanDerWaalsContact C-N 3.29Å; F64-R72 HydrophobicContact CE2-CG 4.45Å; F64-R72 PolarHBondContact O-NE 3.09Å; F64-R72 PolarHBondContact O-NH2 3.39Å; F64-V79 HydrophobicContact CE2-CG1 4.09Å; F64-V79 HydrophobicContact CZ-CG1 4.01Å; F64-V82 HydrophobicContact CE1-CG1 4.03Å; F64-V82 HydrophobicContact CE1-CG2 4.24Å; F64-V82 HydrophobicContact CE2-CG1 4.48Å; F64-V82 HydrophobicContact CZ-CG1 3.99Å
65R95.2Very high94.8Very high187 Ų18771.7 Ų71.771%0.70636%0.364SS*.Hα-helixtrans-69.2-27.2172.9-79.7176.3175.2169.3-1112.8V61 E62V61-R65 HydrophobicContact CG1-CG 4.5Å; V61-R65 WeakPolarHBondContact O-CB 3.37Å; V61-R65 VanDerWaalsContact O-CG 3.25Å; V61-R65 WeakPolarHBondContact O-CG 3.49Å; V61-R65 PolarHBondContact O-N 2.83Å; E62-R65 PolarHBondContact O-N 2.85Å
66N96.7Very high94.3Very high75 Ų7573.7 Ų73.740%0.40137%0.371SS..SBendtrans-58.5122.6174.4-173.3-20.9000110.1E62 Q63 F64 D68 N69 R72E62-N66 PolarHBondContact O-N 3.23Å; E62-N66 VanDerWaalsContact O-N 3.13Å; Q63-N66 WeakPolarHBondContact O-CB 3.46Å; Q63-N66 PolarHBondContact O-N 2.7Å; F64-N66 VanDerWaalsContact C-N 3.29Å; N66-D68 PolarHBondContact O-N 3.16Å; N66-D68 WeakPolarHBondContact OD1-CB 3.47Å; N66-D68 PolarHBondContact OD1-N 3.11Å; N66-N69 VanDerWaalsContact O-CB 3.24Å; N66-N69 WeakPolarHBondContact O-CB 3.32Å; N66-N69 PolarHBondContact O-N 3.08Å; N66-N69 VanDerWaalsContact O-N 3.08Å; N66-R72 WeakPolarHBondContact O-CD 3.47Å
67P94.4Very high94Very high88 Ų8873.7 Ų73.757%0.57137%0.369SS*.THydrogen-bonded Turntrans-59.4-25.6177.724.6-35000113.2N69 N73P67-N69 VanDerWaalsContact C-N 3.25Å; P67-N69 PolarHBondContact O-N 3.2Å; P67-N73 PolarHBondContact O-ND2 3.39Å
68D95Very high93.8Very high128 Ų12875.7 Ų75.768%0.68438%0.377SS*.THydrogen-bonded Turntrans-81.60.6178.8-62.9-37.4000113.7N66 H70 N73N66-D68 PolarHBondContact O-N 3.16Å; N66-D68 WeakPolarHBondContact OD1-CB 3.47Å; N66-D68 PolarHBondContact OD1-N 3.11Å; D68-H70 PolarHBondContact O-N 2.89Å; D68-N73 WeakPolarHBondContact CA-ND2 3.44Å
69N96Very high93.7Very high20 Ų2075.6 Ų75.611%0.10738%0.376CS..  trans-53.5130.2175.2-175.4-73000111.1V58 Q63 N66 P67 F71 R72 N73V58-N69 PolarHBondContact O-ND2 3.4Å; Q63-N69 WeakPolarHBondContact O-CB 3.45Å; Q63-N69 PolarHBondContact O-ND2 3.22Å; N66-N69 VanDerWaalsContact O-CB 3.24Å; N66-N69 WeakPolarHBondContact O-CB 3.32Å; N66-N69 PolarHBondContact O-N 3.08Å; N66-N69 VanDerWaalsContact O-N 3.08Å; P67-N69 VanDerWaalsContact C-N 3.25Å; P67-N69 PolarHBondContact O-N 3.2Å; N69-F71 PolarHBondContact O-N 3.5Å; N69-F71 VanDerWaalsContact O-N 3.1Å; N69-F71 WeakPolarHBondContact OD1-CB 3.47Å; N69-F71 WeakPolarHBondContact OD1-CD2 3.38Å; N69-F71 PolarHBondContact OD1-N 3.37Å; N69-R72 HydrophobicContact CB-CG 4.21Å; N69-R72 WeakPolarHBondContact O-CB 3.34Å; N69-R72 PolarHBondContact O-N 3.25Å; N69-N73 PolarHBondContact O-ND2 3.03Å
70H93.5Very high93.5Very high134 Ų13479.3 Ų79.362%0.6240%0.397SS*.Hα-helixtrans-52.4-38.7-175.5-172.779.2000113.3D68 R72 N73 V74D68-H70 PolarHBondContact O-N 2.89Å; H70-R72 VanDerWaalsContact C-N 3.25Å; H70-R72 PolarHBondContact O-N 2.96Å; H70-N73 PolarHBondContact O-N 3.48Å; H70-V74 WeakPolarHBondContact CE1-CG2 3.42Å; H70-V74 WeakPolarHBondContact NE2-CG2 3.29Å; H70-V74 VanDerWaalsContact O-CG2 3.29Å; H70-V74 WeakPolarHBondContact O-CG2 3.43Å; H70-V74 PolarHBondContact O-N 3.27Å; H70-V74 VanDerWaalsContact O-N 3.1Å
71F95.5Very high93.5Very high50 Ų5080 Ų8022%0.21940%0.401CS..Hα-helixtrans-68.3-23.1-179.7-65.5-86.7000113.1Y18 A56 E57 V58 N69 V77 K78 V79Y18-F71 AromaticContact CD1-CD1 3.85Å; Y18-F71 HydrophobicContact CD1-CD1 3.85Å; Y18-F71 HydrophobicContact CD1-CE1 4.02Å; Y18-F71 AromaticContact CE1-CD1 3.81Å; Y18-F71 HydrophobicContact CE1-CD1 3.81Å; Y18-F71 AromaticContact CE1-CE1 3.91Å; Y18-F71 HydrophobicContact CE1-CE1 3.91Å; A56-F71 HydrophobicContact CB-CE1 4.43Å; E57-F71 VanDerWaalsContact O-CE2 3.3Å; E57-F71 WeakPolarHBondContact O-CE2 3.33Å; E57-F71 WeakPolarHBondContact O-CZ 3.49Å; V58-F71 HydrophobicContact CB-CD2 4.02Å; V58-F71 HydrophobicContact CB-CE2 4.45Å; V58-F71 HydrophobicContact CB-CG 4.3Å; V58-F71 HydrophobicContact CG1-CB 4.34Å; V58-F71 HydrophobicContact CG1-CD1 4.31Å; V58-F71 HydrophobicContact CG1-CD2 4.2Å; V58-F71 HydrophobicContact CG1-CG 4.04Å; N69-F71 PolarHBondContact O-N 3.5Å; N69-F71 VanDerWaalsContact O-N 3.1Å; N69-F71 WeakPolarHBondContact OD1-CB 3.47Å; N69-F71 WeakPolarHBondContact OD1-CD2 3.38Å; N69-F71 PolarHBondContact OD1-N 3.37Å; F71-V77 HydrophobicContact CB-CG1 4.41Å; F71-V77 HydrophobicContact CD1-CG1 3.9Å; F71-K78 CarbonylContact O-C 3.5Å; F71-K78 WeakPolarHBondContact O-CA 3.27Å; F71-K78 PolarHBondContact O-N 3.22Å; F71-V79 HydrophobicContact CB-CB 4.27Å; F71-V79 PolarHBondContact O-N 3.32Å
72R94.2Very high93.5Very high64 Ų6478.8 Ų78.824%0.24239%0.394CS..Hα-helixtrans-76.1-32.9175.9-66.8-174.7174.5-75.8-8.6112.7F64 N66 N69 H70 T80F64-R72 HydrophobicContact CE2-CG 4.45Å; F64-R72 PolarHBondContact O-NE 3.09Å; F64-R72 PolarHBondContact O-NH2 3.39Å; N66-R72 WeakPolarHBondContact O-CD 3.47Å; N69-R72 HydrophobicContact CB-CG 4.21Å; N69-R72 WeakPolarHBondContact O-CB 3.34Å; N69-R72 PolarHBondContact O-N 3.25Å; H70-R72 VanDerWaalsContact C-N 3.25Å; H70-R72 PolarHBondContact O-N 2.96Å; R72-T80 PolarHBondContact NH1-O 3.36Å
73N90.5Very high93.6Very high95 Ų9572.6 Ų72.651%0.50837%0.365SS..Hα-helixtrans-107.9-19.7-165-61.8-43.8000114.3P67 D68 N69 H70 C75P67-N73 PolarHBondContact O-ND2 3.39Å; D68-N73 WeakPolarHBondContact CA-ND2 3.44Å; N69-N73 PolarHBondContact O-ND2 3.03Å; H70-N73 PolarHBondContact O-N 3.48Å; N73-C75 PolarHBondContact O-N 2.95Å
74V87.3Confident93.6Very high47 Ų4767.6 Ų67.629%0.28534%0.342SS..SBendtrans-72.1126.5-179.2171.60000112.2H70 V77 K78H70-V74 WeakPolarHBondContact CE1-CG2 3.42Å; H70-V74 WeakPolarHBondContact NE2-CG2 3.29Å; H70-V74 VanDerWaalsContact O-CG2 3.29Å; H70-V74 WeakPolarHBondContact O-CG2 3.43Å; H70-V74 PolarHBondContact O-N 3.27Å; H70-V74 VanDerWaalsContact O-N 3.1Å; V74-V77 HydrophobicContact CB-CB 4.34Å; V74-V77 HydrophobicContact CG1-CB 4.35Å; V74-V77 HydrophobicContact CG1-CG2 4.12Å; V74-V77 PolarHBondContact O-N 2.84Å; V74-K78 WeakPolarHBondContact O-CG 3.24Å; V74-K78 PolarHBondContact O-N 3.38Å
75C79.4Confident93.6Very high107 Ų10767 Ų6772%0.72334%0.339SS*.THydrogen-bonded Turntrans-53.6139.6173.7-170.90000111.3N73 V77N73-C75 PolarHBondContact O-N 2.95Å; C75-V77 PolarHBondContact O-N 3.41Å
76R86.7Confident93.7Very high105 Ų10558.1 Ų58.140%0.39631%0.305SS..THydrogen-bonded Turntrans68.2-10.8-170.7-164-178.9175.1174.83.9116Q86 W88 R93R76-Q86 PolarHBondContact O-NE2 3.01Å; R76-W88 VanDerWaalsContact CZ-NE1 3.35Å; R76-W88 PolarHBondContact NH2-O 2.83Å; R76-R93 PolarHBondContact O-NH2 2.92Å
77V88.8Confident93.7Very high14 Ų1454.9 Ų54.99%0.08529%0.288CS..THydrogen-bonded Turntrans-102.1-59.9175.2178.50000111.1Y18 F71 V74 C75 V79 W88 R93Y18-V77 HydrophobicContact CE1-CG1 3.79Å; F71-V77 HydrophobicContact CB-CG1 4.41Å; F71-V77 HydrophobicContact CD1-CG1 3.9Å; V74-V77 HydrophobicContact CB-CB 4.34Å; V74-V77 HydrophobicContact CG1-CB 4.35Å; V74-V77 HydrophobicContact CG1-CG2 4.12Å; V74-V77 PolarHBondContact O-N 2.84Å; C75-V77 PolarHBondContact O-N 3.41Å; V77-V79 VanDerWaalsContact C-N 3.31Å; V77-V79 HydrophobicContact CG1-CG2 3.76Å; V77-V79 PolarHBondContact O-N 3.02Å; V77-W88 HydrophobicContact CG2-CH2 3.87Å; V77-W88 HydrophobicContact CG2-CZ3 3.97Å; V77-R93 PolarHBondContact O-NH1 2.95Å
78K93.1Very high93.7Very high128 Ų12851.5 Ų51.556%0.55726%0.264SS*.  trans29.258.4174.9-61.5-168.6178.7-1750115.2F71 V74 T80F71-K78 CarbonylContact O-C 3.5Å; F71-K78 WeakPolarHBondContact O-CA 3.27Å; F71-K78 PolarHBondContact O-N 3.22Å; V74-K78 WeakPolarHBondContact O-CG 3.24Å; V74-K78 PolarHBondContact O-N 3.38Å; K78-T80 PolarHBondContact O-N 3.04Å
79V96.4Very high93.5Very high1 Ų149 Ų491%0.00625%0.245CC..  trans-79.7109.6178.6178.30000108.9Y18 F64 F71 V77 T81 V82Y18-V79 HydrophobicContact CD1-CG2 3.76Å; Y18-V79 HydrophobicContact CD2-CG2 3.79Å; Y18-V79 HydrophobicContact CE1-CG2 4.13Å; Y18-V79 HydrophobicContact CE2-CG2 4.16Å; Y18-V79 HydrophobicContact CG-CG2 3.57Å; F64-V79 HydrophobicContact CE2-CG1 4.09Å; F64-V79 HydrophobicContact CZ-CG1 4.01Å; F71-V79 HydrophobicContact CB-CB 4.27Å; F71-V79 PolarHBondContact O-N 3.32Å; V77-V79 VanDerWaalsContact C-N 3.31Å; V77-V79 HydrophobicContact CG1-CG2 3.76Å; V77-V79 PolarHBondContact O-N 3.02Å; V79-T81 WeakPolarHBondContact CG1-O 3.26Å; V79-V82 HydrophobicContact CG1-CG1 4.27Å
80T94.2Very high93.4Very high89 Ų8951.5 Ų51.555%0.54626%0.261SS..  trans-92.3-24.6178.652.60000112.7R72 K78R72-T80 PolarHBondContact NH1-O 3.36Å; K78-T80 PolarHBondContact O-N 3.04Å
81T96.1Very high93.3Very high63 Ų6348.4 Ų48.439%0.38725%0.249SC..SBendtrans-144145.7-175.5-55.90000110.4V79 T84V79-T81 WeakPolarHBondContact CG1-O 3.26Å; T81-T84 PolarHBondContact O-OG1 2.83Å
82V98.2Very high93.4Very high10 Ų1051.5 Ų51.56%0.06126%0.264CS..SBendtrans-110.1146.4169-65.40000111W29 C30 V58 F64 V79W29-V82 HydrophobicContact CH2-CG2 3.54Å; W29-V82 HydrophobicContact CZ2-CG2 4.36Å; W29-V82 HydrophobicContact CZ3-CG2 4Å; C30-V82 HydrophobicContact CB-CG2 4.21Å; V58-V82 HydrophobicContact CG1-CG1 4.05Å; V58-V82 HydrophobicContact CG2-CG1 3.74Å; F64-V82 HydrophobicContact CE1-CG1 4.03Å; F64-V82 HydrophobicContact CE1-CG2 4.24Å; F64-V82 HydrophobicContact CE2-CG1 4.48Å; F64-V82 HydrophobicContact CZ-CG1 3.99Å; V79-V82 HydrophobicContact CG1-CG1 4.27Å
83P98.4Very high93.5Very high0 Ų051.7 Ų51.70%027%0.265CS..SBendcis-71.3151.2-8.129.8-33.5000112.1L17 Y18 M32 L36 G96 C99 F100L17-P83 HydrophobicContact CD1-CB 4.34Å; Y18-P83 WeakPolarHBondContact O-CA 3.45Å; M32-P83 HydrophobicContact CB-CG 4.25Å; L36-P83 HydrophobicContact CB-CG 4.4Å; L36-P83 HydrophobicContact CD2-CB 3.45Å; L36-P83 VanDerWaalsContact CD2-CB 3.45Å; L36-P83 HydrophobicContact CD2-CG 3.63Å; P83-G96 WeakPolarHBondContact O-CA 3.25Å; P83-G96 PolarHBondContact O-N 2.79Å; P83-C99 HydrophobicContact CG-CB 4.49Å; P83-F100 HydrophobicContact CG-CE2 4Å; P83-F100 HydrophobicContact CG-CZ 4.12Å
84T98.5Very high93.9Very high2 Ų247.8 Ų47.81%0.01224%0.244CC..EExtended strand (participates in β ladder)trans-125.1130.9163.6-72.50000108.2Y18 T81 L94 V95Y18-T84 HydrophobicContact CD2-CG2 4.15Å; Y18-T84 WeakPolarHBondContact CD2-O 3.23Å; Y18-T84 PolarHBondContact N-O 2.79Å; Y18-T84 PolarHBondContact O-N 3.04Å; Y18-T84 VanDerWaalsContact O-N 3.09Å; T81-T84 PolarHBondContact O-OG1 2.83Å; T84-L94 WeakPolarHBondContact CA-O 3.24Å; T84-V95 HydrophobicContact CG2-CG2 4.23Å
85L98.3Very high94.4Very high0 Ų047.8 Ų47.80%024%0.244CC..EExtended strand (participates in β ladder)trans-110.2122.5173.5-175.867.7000108.6V16 L17 I40 R93 L94 L105 F108 L109V16-L85 WeakPolarHBondContact O-CA 3.17Å; L17-L85 HydrophobicContact CB-CD1 4.08Å; L17-L85 HydrophobicContact CD1-CD1 4.26Å; I40-L85 HydrophobicContact CD1-CD1 4.2Å; I40-L85 HydrophobicContact CD1-CD2 4.4Å; L85-R93 CarbonylContact O-C 3.53Å; L85-R93 WeakPolarHBondContact O-CA 3.21Å; L85-L94 HydrophobicContact CB-CB 4.4Å; L85-L94 HydrophobicContact CD2-CD1 4.45Å; L85-L94 PolarHBondContact N-O 2.89Å; L85-L94 PolarHBondContact O-N 3.31Å; L85-L105 HydrophobicContact CD2-CD1 3.73Å; L85-F108 HydrophobicContact CD2-CD1 3.76Å; L85-F108 HydrophobicContact CD2-CE1 3.78Å; L85-F108 HydrophobicContact CG-CD1 4.32Å; L85-F108 HydrophobicContact CG-CE1 3.81Å; L85-L109 HydrophobicContact CD2-CD2 4.06Å; L85-L109 HydrophobicContact CD2-CG 4.42Å
86Q97.4Very high95.2Very high0 Ų043 Ų430%021%0.212CC..EExtended strand (participates in β ladder)trans-118.7133-179.3-178.6-175.315.600109.8Y15 V16 Y18 R76 W88 D91 E92 R93Y15-Q86 CarbonylContact C-O 3.41Å; Y15-Q86 VanDerWaalsContact CA-O 3.28Å; Y15-Q86 WeakPolarHBondContact CA-O 3.29Å; V16-Q86 PolarHBondContact N-O 2.79Å; V16-Q86 PolarHBondContact O-N 3.41Å; Y18-Q86 HydrophobicContact CE2-CB 4.02Å; Y18-Q86 PolarHBondContact OH-OE1 2.69Å; Y18-Q86 VanDerWaalsContact OH-OE1 3.11Å; R76-Q86 PolarHBondContact O-NE2 3.01Å; Q86-W88 PolarHBondContact O-N 3.09Å; Q86-D91 PolarHBondContact NE2-OD1 3.08Å; Q86-E92 WeakPolarHBondContact CA-O 3.43Å; Q86-R93 HydrophobicContact CB-CG 4.27Å; Q86-R93 HydrophobicContact CG-CG 4.14Å
87N96Very high95.7Very high8 Ų847 Ų474%0.04323%0.229CC..EExtended strand (participates in β ladder)trans-81.2110.2160.6-176.8-36.3000107Y15 R89 T90 D91 E92 F108Y15-N87 HydrophobicContact CD1-CB 3.93Å; Y15-N87 HydrophobicContact CE1-CB 3.82Å; Y15-N87 WeakPolarHBondContact CE1-ND2 3.39Å; N87-R89 PolarHBondContact O-N 2.96Å; N87-R89 WeakPolarHBondContact OD1-CB 3.38Å; N87-R89 PolarHBondContact OD1-N 3.39Å; N87-T90 WeakPolarHBondContact CB-OG1 3.37Å; N87-T90 PolarHBondContact O-N 2.9Å; N87-T90 PolarHBondContact OD1-N 3.47Å; N87-D91 VanDerWaalsContact O-CA 3.32Å; N87-D91 WeakPolarHBondContact O-CA 3.41Å; N87-D91 PolarHBondContact O-N 3.03Å; N87-E92 PolarHBondContact N-O 3.1Å; N87-F108 HydrophobicContact CB-CE1 4.36Å; N87-F108 HydrophobicContact CB-CZ 3.93Å
88W93.5Very high96Very high16 Ų1650.3 Ų50.36%0.06124%0.244CC..THydrogen-bonded Turntrans-64.9-26.1-174.7-166.4-84.9000112.4M1 I5 I14 V16 Y18 R76 V77 Q86M1-W88 HydrophobicContact CB-CH2 4.45Å; M1-W88 HydrophobicContact CB-CZ2 4.35Å; M1-W88 HydrophobicContact CG-CD2 4.34Å; M1-W88 HydrophobicContact CG-CE3 4.44Å; M1-W88 HydrophobicContact CG-CH2 3.88Å; M1-W88 HydrophobicContact CG-CZ2 3.76Å; M1-W88 HydrophobicContact CG-CZ3 4.25Å; I5-W88 HydrophobicContact CD1-CD2 3.93Å; I5-W88 VanDerWaalsContact CD1-CE2 3.45Å; I5-W88 HydrophobicContact CD1-CG 3.75Å; I5-W88 HydrophobicContact CD1-CZ2 4.16Å; I14-W88 HydrophobicContact CB-CB 4.17Å; I14-W88 HydrophobicContact CG2-CB 4.1Å; I14-W88 PolarHBondContact O-N 2.8Å; V16-W88 HydrophobicContact CG2-CB 4.31Å; V16-W88 HydrophobicContact CG2-CE3 3.88Å; Y18-W88 WeakPolarHBondContact OH-CZ3 3.47Å; R76-W88 VanDerWaalsContact CZ-NE1 3.35Å; R76-W88 PolarHBondContact NH2-O 2.83Å; V77-W88 HydrophobicContact CG2-CH2 3.87Å; V77-W88 HydrophobicContact CG2-CZ3 3.97Å; Q86-W88 PolarHBondContact O-N 3.09Å
89R91.6Very high96.2Very high76 Ų7644.2 Ų44.229%0.28722%0.217SC..THydrogen-bonded Turntrans-75.1-42.8178.9-64.9-152.2-173.7-85.2-7.3112.8V8 P9 R10 Y12 N87V8-R89 PolarHBondContact O-NH2 2.62Å; P9-R89 PolarHBondContact O-NH2 3.38Å; R10-R89 PolarHBondContact O-NE 3.47Å; Y12-R89 PolarHBondContact O-NE 2.73Å; Y12-R89 PolarHBondContact O-NH2 2.75Å; N87-R89 PolarHBondContact O-N 2.96Å; N87-R89 WeakPolarHBondContact OD1-CB 3.38Å; N87-R89 PolarHBondContact OD1-N 3.39Å
90T93.1Very high96.2Very high72 Ų7246.8 Ų46.844%0.44223%0.228SC..THydrogen-bonded Turntrans-95.9-13.2-175.365.90000113.5N87 E92N87-T90 WeakPolarHBondContact CB-OG1 3.37Å; N87-T90 PolarHBondContact O-N 2.9Å; N87-T90 PolarHBondContact OD1-N 3.47Å; T90-E92 WeakPolarHBondContact CB-OE2 3.4Å; T90-E92 PolarHBondContact O-N 3.27Å; T90-E92 WeakPolarHBondContact OG1-CB 3.3Å; T90-E92 WeakPolarHBondContact OG1-CG 3.17Å; T90-E92 PolarHBondContact OG1-N 3.26Å; T90-E92 PolarHBondContact OG1-OE2 3.1Å
91D93.1Very high96.2Very high69 Ų6945.8 Ų45.837%0.36922%0.22SC..  trans62.37.4-170.8-158.726.6000114.4Q86 N87 R93Q86-D91 PolarHBondContact NE2-OD1 3.08Å; N87-D91 VanDerWaalsContact O-CA 3.32Å; N87-D91 WeakPolarHBondContact O-CA 3.41Å; N87-D91 PolarHBondContact O-N 3.03Å; D91-R93 WeakPolarHBondContact O-CG 3.37Å; D91-R93 IonicContact OD1-CZ 2.73Å; D91-R93 IonicContact OD1-NE 2.85Å; D91-R93 IonicContact OD1-NH2 2.96Å; D91-R93 PolarHBondContact OD1-NH2 3.27Å
92E96.3Very high96Very high116 Ų11646.2 Ų46.254%0.54222%0.216SC..  trans-67.7151.2172.3-64.9174.6106.300111.1Q86 N87 T90 F108Q86-E92 WeakPolarHBondContact CA-O 3.43Å; N87-E92 PolarHBondContact N-O 3.1Å; T90-E92 WeakPolarHBondContact CB-OE2 3.4Å; T90-E92 PolarHBondContact O-N 3.27Å; T90-E92 WeakPolarHBondContact OG1-CB 3.3Å; T90-E92 WeakPolarHBondContact OG1-CG 3.17Å; T90-E92 PolarHBondContact OG1-N 3.26Å; T90-E92 PolarHBondContact OG1-OE2 3.1Å; E92-F108 HydrophobicContact CB-CE2 3.78Å; E92-F108 HydrophobicContact CB-CZ 4.46Å; E92-F108 WeakPolarHBondContact O-CZ 3.47Å
93R97.4Very high95.6Very high68 Ų6848.7 Ų48.726%0.25724%0.238SC..EExtended strand (participates in β ladder)trans-142148-171.2-55.4175.9-170.8-137.9-9.7112.9R76 V77 L85 Q86 D91 V95R76-R93 PolarHBondContact O-NH2 2.92Å; V77-R93 PolarHBondContact O-NH1 2.95Å; L85-R93 CarbonylContact O-C 3.53Å; L85-R93 WeakPolarHBondContact O-CA 3.21Å; Q86-R93 HydrophobicContact CB-CG 4.27Å; Q86-R93 HydrophobicContact CG-CG 4.14Å; D91-R93 WeakPolarHBondContact O-CG 3.37Å; D91-R93 IonicContact OD1-CZ 2.73Å; D91-R93 IonicContact OD1-NE 2.85Å; D91-R93 IonicContact OD1-NH2 2.96Å; D91-R93 PolarHBondContact OD1-NH2 3.27Å; R93-V95 HydrophobicContact CB-CG2 4.16Å
94L98.1Very high95.4Very high13 Ų1355.6 Ų55.67%0.06826%0.264CS..EExtended strand (participates in β ladder)trans-111.1124.6156.4-56.8179.9000107.8T84 L85 Q98 C99 L105 F108T84-L94 WeakPolarHBondContact CA-O 3.24Å; L85-L94 HydrophobicContact CB-CB 4.4Å; L85-L94 HydrophobicContact CD2-CD1 4.45Å; L85-L94 PolarHBondContact N-O 2.89Å; L85-L94 PolarHBondContact O-N 3.31Å; L94-Q98 HydrophobicContact CB-CB 4.13Å; L94-Q98 HydrophobicContact CD2-CB 4.27Å; L94-C99 PolarHBondContact O-SG 3.4Å; L94-L105 HydrophobicContact CD1-CB 4.33Å; L94-L105 HydrophobicContact CD1-CD1 3.94Å; L94-F108 HydrophobicContact CD1-CB 3.87Å; L94-F108 HydrophobicContact CD1-CD1 4.08Å; L94-F108 HydrophobicContact CD1-CD2 4.34Å; L94-F108 HydrophobicContact CD1-CG 3.84Å; L94-F108 HydrophobicContact CD2-CD2 4.24Å; L94-F108 HydrophobicContact CG-CB 4.4Å; L94-F108 HydrophobicContact CG-CD1 4.27Å; L94-F108 HydrophobicContact CG-CD2 3.97Å; L94-F108 HydrophobicContact CG-CE2 4.26Å; L94-F108 HydrophobicContact CG-CG 3.96Å
95V97.7Very high95.2Very high46 Ų4655.5 Ų55.528%0.27926%0.263SS..EExtended strand (participates in β ladder)trans-114.9129.3-177.2-176.90000110.5T84 R93 Y97 Q98T84-V95 HydrophobicContact CG2-CG2 4.23Å; R93-V95 HydrophobicContact CB-CG2 4.16Å; V95-Y97 PolarHBondContact O-N 2.97Å; V95-Q98 WeakPolarHBondContact O-CB 3.31Å; V95-Q98 WeakPolarHBondContact O-CG 3.47Å; V95-Q98 PolarHBondContact O-N 3.4Å; V95-Q98 VanDerWaalsContact O-N 3.08Å
96G96.2Very high95Very high6 Ų655.5 Ų55.56%0.06226%0.263CS..G310 helixtrans54.9-118.8175.300000112.4P83 Q98 C99 F100P83-G96 WeakPolarHBondContact O-CA 3.25Å; P83-G96 PolarHBondContact O-N 2.79Å; G96-Q98 PolarHBondContact O-N 3.3Å; G96-Q98 VanDerWaalsContact O-N 3.16Å; G96-C99 VanDerWaalsContact O-CB 3.32Å; G96-C99 WeakPolarHBondContact O-CB 3.45Å; G96-C99 PolarHBondContact O-N 3.46Å; G96-C99 VanDerWaalsContact O-N 3.11Å; G96-F100 WeakPolarHBondContact O-CD2 3.48Å
97Y96.5Very high94.8Very high190 Ų19063.6 Ų63.675%0.74530%0.298SS*.G310 helixtrans-60.7-23.2-179.2-70-69.4000114.3M32 V95 C99 F100M32-Y97 HydrophobicContact SD-CD1 4.25Å; M32-Y97 HydrophobicContact SD-CE1 3.88Å; V95-Y97 PolarHBondContact O-N 2.97Å; Y97-C99 PolarHBondContact O-N 3.48Å; Y97-F100 PolarHBondContact O-N 2.96Å
98Q96.8Very high94.8Very high84 Ų8464.6 Ų64.639%0.39330%0.303SS..G310 helixtrans-62.2-29176.7-62.4176.9-11.400112.2L94 V95 G96 F100 N101L94-Q98 HydrophobicContact CB-CB 4.13Å; L94-Q98 HydrophobicContact CD2-CB 4.27Å; V95-Q98 WeakPolarHBondContact O-CB 3.31Å; V95-Q98 WeakPolarHBondContact O-CG 3.47Å; V95-Q98 PolarHBondContact O-N 3.4Å; V95-Q98 VanDerWaalsContact O-N 3.08Å; G96-Q98 PolarHBondContact O-N 3.3Å; G96-Q98 VanDerWaalsContact O-N 3.16Å; Q98-F100 PolarHBondContact O-N 2.85Å; Q98-N101 PolarHBondContact O-N 2.97Å
99C97.2Very high94.9Very high0 Ų063.9 Ų63.90%030%0.3CS..G310 helixtrans-65.2-16.1176-59.50000113.2L36 P83 L94 G96 Y97 L105L36-C99 HydrophobicContact CD1-CB 3.88Å; L36-C99 HydrophobicContact CD2-CB 3.57Å; L36-C99 HydrophobicContact CG-CB 4.33Å; P83-C99 HydrophobicContact CG-CB 4.49Å; L94-C99 PolarHBondContact O-SG 3.4Å; G96-C99 VanDerWaalsContact O-CB 3.32Å; G96-C99 WeakPolarHBondContact O-CB 3.45Å; G96-C99 PolarHBondContact O-N 3.46Å; G96-C99 VanDerWaalsContact O-N 3.11Å; Y97-C99 PolarHBondContact O-N 3.48Å; C99-L105 WeakPolarHBondContact O-CD2 3.42Å
100F95.6Very high95Very high55 Ų5561.5 Ų61.524%0.24130%0.299CS..G310 helixtrans-1061.7-178-56.3-85.4000112.8M32 A35 L36 Y39 P83 G96 Y97 Q98 F102M32-F100 HydrophobicContact CB-CE2 3.97Å; M32-F100 HydrophobicContact CB-CZ 3.72Å; M32-F100 HydrophobicContact CG-CE2 4.25Å; M32-F100 HydrophobicContact CG-CZ 4.27Å; M32-F100 VanDerWaalsContact O-CZ 3.24Å; M32-F100 WeakPolarHBondContact O-CZ 3.45Å; M32-F100 HydrophobicContact SD-CE2 4.13Å; A35-F100 HydrophobicContact CB-CE1 3.89Å; L36-F100 HydrophobicContact CB-CE1 4.01Å; L36-F100 HydrophobicContact CB-CZ 3.89Å; Y39-F100 HydrophobicContact CD2-CD1 4.14Å; Y39-F100 AromaticContact CE2-CD1 3.88Å; Y39-F100 HydrophobicContact CE2-CD1 3.88Å; P83-F100 HydrophobicContact CG-CE2 4Å; P83-F100 HydrophobicContact CG-CZ 4.12Å; G96-F100 WeakPolarHBondContact O-CD2 3.48Å; Y97-F100 PolarHBondContact O-N 2.96Å; Q98-F100 PolarHBondContact O-N 2.85Å; F100-F102 PolarHBondContact O-N 3.28Å; F100-F102 VanDerWaalsContact O-N 3.11Å
101N95Very high94.9Very high68 Ų6858.1 Ų58.136%0.36428%0.278SS..  trans-76.298.8164.5-176.3-54000108.2Q98 A103 R104 L105Q98-N101 PolarHBondContact O-N 2.97Å; N101-A103 VanDerWaalsContact C-N 3.3Å; N101-A103 PolarHBondContact O-N 3.2Å; N101-A103 PolarHBondContact OD1-N 3.39Å; N101-R104 HydrophobicContact CB-CB 4.03Å; N101-R104 HydrophobicContact CB-CG 4.23Å; N101-R104 PolarHBondContact O-N 3.25Å; N101-R104 WeakPolarHBondContact OD1-CG 3.24Å; N101-R104 PolarHBondContact OD1-N 2.82Å; N101-L105 WeakPolarHBondContact O-CB 3.38Å; N101-L105 PolarHBondContact O-N 3.44Å
102F90.5Very high94Very high71 Ų7163.1 Ų63.131%0.31130%0.299SS..Hα-helixtrans-53.7-43.4-172.9-178-95000113.5L43 F100 L105 T106 V117L43-F102 HydrophobicContact CD2-CE2 4.25Å; L43-F102 HydrophobicContact CD2-CZ 4.48Å; F100-F102 PolarHBondContact O-N 3.28Å; F100-F102 VanDerWaalsContact O-N 3.11Å; F102-L105 PolarHBondContact O-N 3.27Å; F102-T106 HydrophobicContact CD1-CG2 4.27Å; F102-T106 HydrophobicContact CD2-CG2 4.29Å; F102-T106 HydrophobicContact CE1-CG2 3.84Å; F102-T106 HydrophobicContact CE2-CG2 3.87Å; F102-T106 HydrophobicContact CG-CG2 4.49Å; F102-T106 HydrophobicContact CZ-CG2 3.63Å; F102-T106 WeakPolarHBondContact O-CB 3.24Å; F102-T106 WeakPolarHBondContact O-CG2 3.24Å; F102-T106 PolarHBondContact O-N 2.89Å; F102-T106 PolarHBondContact O-OG1 3.08Å; F102-V117 HydrophobicContact CE2-CG1 4.22Å; F102-V117 HydrophobicContact CZ-CB 4.33Å; F102-V117 HydrophobicContact CZ-CG1 3.62Å
103A91.1Very high92.6Very high63 Ų6360.8 Ų60.852%0.52129%0.29SS..Hα-helixtrans-65.9-39.9179.700000112N101 T106 K107N101-A103 VanDerWaalsContact C-N 3.3Å; N101-A103 PolarHBondContact O-N 3.2Å; N101-A103 PolarHBondContact OD1-N 3.39Å; A103-T106 PolarHBondContact O-OG1 3.34Å; A103-K107 VanDerWaalsContact O-CB 3.31Å; A103-K107 WeakPolarHBondContact O-CB 3.25Å; A103-K107 PolarHBondContact O-N 2.75Å
104R93Very high90.8Very high144 Ų14462 Ų6254%0.54330%0.298SS..Hα-helixtrans-69-44.6174.3-69.8-176.6-179.2-170.90.8111.5N101 F108N101-R104 HydrophobicContact CB-CB 4.03Å; N101-R104 HydrophobicContact CB-CG 4.23Å; N101-R104 PolarHBondContact O-N 3.25Å; N101-R104 WeakPolarHBondContact OD1-CG 3.24Å; N101-R104 PolarHBondContact OD1-N 2.82Å; R104-F108 WeakPolarHBondContact O-CB 3.37Å; R104-F108 PolarHBondContact O-N 3.2Å
105L95.2Very high88.9Confident1 Ų163.8 Ų63.81%0.00532%0.32CS..Hα-helixtrans-60.2-49.1-179.5179.567.7000111.7L36 L43 L85 L94 C99 N101 F102 F108 L109L36-L105 HydrophobicContact CD1-CD1 4.19Å; L36-L105 HydrophobicContact CD1-CD2 4.16Å; L43-L105 HydrophobicContact CD1-CD2 3.95Å; L43-L105 HydrophobicContact CD1-CG 4.3Å; L85-L105 HydrophobicContact CD2-CD1 3.73Å; L94-L105 HydrophobicContact CD1-CB 4.33Å; L94-L105 HydrophobicContact CD1-CD1 3.94Å; C99-L105 WeakPolarHBondContact O-CD2 3.42Å; N101-L105 WeakPolarHBondContact O-CB 3.38Å; N101-L105 PolarHBondContact O-N 3.44Å; F102-L105 PolarHBondContact O-N 3.27Å; L105-F108 PolarHBondContact O-N 2.89Å; L105-L109 HydrophobicContact CD1-CD1 3.67Å; L105-L109 HydrophobicContact CD1-CG 4.29Å; L105-L109 HydrophobicContact CD2-CD1 4.5Å; L105-L109 HydrophobicContact CG-CD1 3.76Å; L105-L109 WeakPolarHBondContact O-CB 3.47Å; L105-L109 VanDerWaalsContact O-CG 3.28Å; L105-L109 WeakPolarHBondContact O-CG 3.28Å; L105-L109 PolarHBondContact O-N 3.47Å
106T93.6Very high86.9Confident0 Ų067.3 Ų67.30%033%0.331CS..Hα-helixtrans-65.5-45.1-179.6440000111.9L43 F102 A103 F108 L109 G110 V111 F114L43-T106 HydrophobicContact CD1-CG2 3.91Å; L43-T106 HydrophobicContact CD2-CG2 3.82Å; F102-T106 HydrophobicContact CD1-CG2 4.27Å; F102-T106 HydrophobicContact CD2-CG2 4.29Å; F102-T106 HydrophobicContact CE1-CG2 3.84Å; F102-T106 HydrophobicContact CE2-CG2 3.87Å; F102-T106 HydrophobicContact CG-CG2 4.49Å; F102-T106 HydrophobicContact CZ-CG2 3.63Å; F102-T106 WeakPolarHBondContact O-CB 3.24Å; F102-T106 WeakPolarHBondContact O-CG2 3.24Å; F102-T106 PolarHBondContact O-N 2.89Å; F102-T106 PolarHBondContact O-OG1 3.08Å; A103-T106 PolarHBondContact O-OG1 3.34Å; T106-F108 VanDerWaalsContact C-N 3.33Å; T106-F108 PolarHBondContact O-N 2.93Å; T106-L109 PolarHBondContact O-N 3.35Å; T106-G110 PolarHBondContact O-N 3.45Å; T106-V111 PolarHBondContact O-N 3.38Å; T106-F114 VanDerWaalsContact OG1-CE1 3.3Å; T106-F114 WeakPolarHBondContact OG1-CE1 3.37Å
107K93.4Very high85Confident169 Ų16967.1 Ų67.174%0.73533%0.329SS*.Hα-helixtrans-58.5-45.2172-177.9179.4179.3-179.80111.6A103 L109 G110A103-K107 VanDerWaalsContact O-CB 3.31Å; A103-K107 WeakPolarHBondContact O-CB 3.25Å; A103-K107 PolarHBondContact O-N 2.75Å; K107-L109 VanDerWaalsContact C-N 3.27Å; K107-L109 PolarHBondContact O-N 3.33Å; K107-G110 PolarHBondContact O-N 3.48Å; K107-G110 VanDerWaalsContact O-N 3.12Å
108F96Very high83.1Confident30 Ų3066.9 Ų66.913%0.13233%0.327CS..Hα-helixtrans-63.1-33.7-179.6-174.9-90000112.5Y15 L85 N87 E92 L94 R104 L105 T106 G110Y15-F108 HydrophobicContact CD1-CD1 4.19Å; Y15-F108 AromaticContact CD1-CE1 3.69Å; Y15-F108 HydrophobicContact CD1-CE1 3.69Å; Y15-F108 AromaticContact CE1-CD1 3.96Å; Y15-F108 HydrophobicContact CE1-CD1 3.96Å; Y15-F108 AromaticContact CE1-CE1 3.78Å; Y15-F108 HydrophobicContact CE1-CE1 3.78Å; Y15-F108 VanDerWaalsContact CE1-O 3.24Å; Y15-F108 WeakPolarHBondContact CE1-O 3.43Å; Y15-F108 PolarHBondContact OH-O 2.97Å; L85-F108 HydrophobicContact CD2-CD1 3.76Å; L85-F108 HydrophobicContact CD2-CE1 3.78Å; L85-F108 HydrophobicContact CG-CD1 4.32Å; L85-F108 HydrophobicContact CG-CE1 3.81Å; N87-F108 HydrophobicContact CB-CE1 4.36Å; N87-F108 HydrophobicContact CB-CZ 3.93Å; E92-F108 HydrophobicContact CB-CE2 3.78Å; E92-F108 HydrophobicContact CB-CZ 4.46Å; E92-F108 WeakPolarHBondContact O-CZ 3.47Å; L94-F108 HydrophobicContact CD1-CB 3.87Å; L94-F108 HydrophobicContact CD1-CD1 4.08Å; L94-F108 HydrophobicContact CD1-CD2 4.34Å; L94-F108 HydrophobicContact CD1-CG 3.84Å; L94-F108 HydrophobicContact CD2-CD2 4.24Å; L94-F108 HydrophobicContact CG-CB 4.4Å; L94-F108 HydrophobicContact CG-CD1 4.27Å; L94-F108 HydrophobicContact CG-CD2 3.97Å; L94-F108 HydrophobicContact CG-CE2 4.26Å; L94-F108 HydrophobicContact CG-CG 3.96Å; R104-F108 WeakPolarHBondContact O-CB 3.37Å; R104-F108 PolarHBondContact O-N 3.2Å; L105-F108 PolarHBondContact O-N 2.89Å; T106-F108 VanDerWaalsContact C-N 3.33Å; T106-F108 PolarHBondContact O-N 2.93Å; F108-G110 VanDerWaalsContact C-N 3.3Å
109L95.9Very high81.1Confident0 Ų071.3 Ų71.30%035%0.345CS..THydrogen-bonded Turntrans-86.22.8177.4-68.7166.8000113.5Y15 I40 L43 M47 L53 L85 L105 T106 K107 V111Y15-L109 HydrophobicContact CD1-CD2 4.18Å; Y15-L109 HydrophobicContact CD2-CD2 3.99Å; Y15-L109 HydrophobicContact CE1-CD2 4.33Å; Y15-L109 HydrophobicContact CE2-CD2 4.16Å; Y15-L109 HydrophobicContact CG-CD2 4.01Å; I40-L109 HydrophobicContact CG1-CD1 4.14Å; L43-L109 HydrophobicContact CD1-CD1 4.02Å; M47-L109 HydrophobicContact CE-CB 4.42Å; M47-L109 HydrophobicContact CE-CD1 3.68Å; M47-L109 HydrophobicContact CE-CD2 4.27Å; M47-L109 HydrophobicContact CE-CG 4.35Å; M47-L109 HydrophobicContact SD-CB 4.45Å; M47-L109 HydrophobicContact SD-CD2 4.29Å; L53-L109 HydrophobicContact CD2-CD2 4.49Å; L85-L109 HydrophobicContact CD2-CD2 4.06Å; L85-L109 HydrophobicContact CD2-CG 4.42Å; L105-L109 HydrophobicContact CD1-CD1 3.67Å; L105-L109 HydrophobicContact CD1-CG 4.29Å; L105-L109 HydrophobicContact CD2-CD1 4.5Å; L105-L109 HydrophobicContact CG-CD1 3.76Å; L105-L109 WeakPolarHBondContact O-CB 3.47Å; L105-L109 VanDerWaalsContact O-CG 3.28Å; L105-L109 WeakPolarHBondContact O-CG 3.28Å; L105-L109 PolarHBondContact O-N 3.47Å; T106-L109 PolarHBondContact O-N 3.35Å; K107-L109 VanDerWaalsContact C-N 3.27Å; K107-L109 PolarHBondContact O-N 3.33Å; L109-V111 VanDerWaalsContact C-N 3.3Å; L109-V111 HydrophobicContact CB-CG2 4.14Å; L109-V111 PolarHBondContact O-N 2.94Å
110G93.1Very high79.1Confident26 Ų2676 Ų7627%0.26837%0.373SS..THydrogen-bonded Turntrans69.125.1-179.600000114.1P48 T106 K107 F108 E112P48-G110 WeakPolarHBondContact CD-O 3.5Å; P48-G110 WeakPolarHBondContact CG-O 3.35Å; T106-G110 PolarHBondContact O-N 3.45Å; K107-G110 PolarHBondContact O-N 3.48Å; K107-G110 VanDerWaalsContact O-N 3.12Å; F108-G110 VanDerWaalsContact C-N 3.3Å; G110-E112 PolarHBondContact O-N 2.88Å
111V91.3Very high76.9Confident1 Ų176.9 Ų76.91%0.00638%0.383CS..  trans-79.8103.1177.9178.70000108.8M47 T106 L109 F114 V117M47-V111 HydrophobicContact CG-CG2 3.93Å; T106-V111 PolarHBondContact O-N 3.38Å; L109-V111 VanDerWaalsContact C-N 3.3Å; L109-V111 HydrophobicContact CB-CG2 4.14Å; L109-V111 PolarHBondContact O-N 2.94Å; V111-F114 WeakPolarHBondContact O-CE2 3.35Å; V111-F114 VanDerWaalsContact O-CZ 3.22Å; V111-F114 WeakPolarHBondContact O-CZ 3.47Å; V111-V117 HydrophobicContact CG1-CG2 3.95Å
112E74.3Confident74.3Confident174 Ų17481.7 Ų81.781%0.81340%0.401SS*.  trans-81.9-32.6-175.9-61.6-174.1158.900113.3G110 F114G110-E112 PolarHBondContact O-N 2.88Å; E112-F114 VanDerWaalsContact C-N 3.29Å; E112-F114 WeakPolarHBondContact O-CD2 3.48Å; E112-F114 PolarHBondContact O-N 3Å
113D67.4Low72Confident67 Ų6783.6 Ų83.636%0.35842%0.42SS..  trans-8957.8-170.5-154-16.6000112.9G115 K116 V117D113-G115 PolarHBondContact O-N 3.33Å; D113-G115 VanDerWaalsContact O-N 3.1Å; D113-K116 PolarHBondContact O-N 3.36Å; D113-K116 VanDerWaalsContact O-N 3.13Å; D113-K116 WeakPolarHBondContact OD2-CD 3.5Å; D113-K116 WeakPolarHBondContact OD2-CE 3.35Å; D113-K116 IonicContact OD2-NZ 3.62Å; D113-K116 PolarHBondContact OD2-NZ 3.15Å; D113-V117 PolarHBondContact O-N 2.8Å
114F59.3Low69.8Low94 Ų9486.9 Ų86.941%0.41243%0.434SS..Hα-helixtrans-54.2-31.9-177.8-60-83.6000113.5T106 V111 E112 K116 V117 R118T106-F114 VanDerWaalsContact OG1-CE1 3.3Å; T106-F114 WeakPolarHBondContact OG1-CE1 3.37Å; V111-F114 WeakPolarHBondContact O-CE2 3.35Å; V111-F114 VanDerWaalsContact O-CZ 3.22Å; V111-F114 WeakPolarHBondContact O-CZ 3.47Å; E112-F114 VanDerWaalsContact C-N 3.29Å; E112-F114 WeakPolarHBondContact O-CD2 3.48Å; E112-F114 PolarHBondContact O-N 3Å; F114-K116 VanDerWaalsContact C-N 3.34Å; F114-K116 PolarHBondContact O-N 3.45Å; F114-V117 PolarHBondContact O-N 3.32Å; F114-R118 PolarHBondContact O-N 3.41Å
115G59Low67.5Low51 Ų5188.7 Ų88.753%0.52645%0.449SS..Hα-helixtrans-64-36.1-178.900000113D113D113-G115 PolarHBondContact O-N 3.33Å; D113-G115 VanDerWaalsContact O-N 3.1Å
116K55Low65.1Low119 Ų119100 Ų10052%0.51749%0.491SS..Hα-helixtrans-76.8-40.4176.1-70.1-174.5-169.8142.50112.2Y46 D113 F114 R118 K119Y46-K116 HydrophobicContact CE1-CB 4.04Å; D113-K116 PolarHBondContact O-N 3.36Å; D113-K116 VanDerWaalsContact O-N 3.13Å; D113-K116 WeakPolarHBondContact OD2-CD 3.5Å; D113-K116 WeakPolarHBondContact OD2-CE 3.35Å; D113-K116 IonicContact OD2-NZ 3.62Å; D113-K116 PolarHBondContact OD2-NZ 3.15Å; F114-K116 VanDerWaalsContact C-N 3.34Å; F114-K116 PolarHBondContact O-N 3.45Å; K116-R118 PolarHBondContact O-N 2.88Å; K116-K119 WeakPolarHBondContact O-CB 3.44Å; K116-K119 PolarHBondContact O-N 3.13Å; K116-K119 VanDerWaalsContact O-N 3.12Å
117V56.6Low62.7Low3 Ų3109.8 Ų109.82%0.01855%0.551CS.*Hα-helixtrans-62.4-41.9-177.9-169.40000111.9L43 Y46 F102 V111 D113 F114 K119 V120 T121L43-V117 HydrophobicContact CD2-CG1 3.6Å; L43-V117 HydrophobicContact CD2-CG2 4.38Å; Y46-V117 HydrophobicContact CD1-CG2 4.16Å; Y46-V117 HydrophobicContact CD2-CG2 3.84Å; Y46-V117 HydrophobicContact CE2-CG2 4.24Å; Y46-V117 HydrophobicContact CG-CG2 3.8Å; F102-V117 HydrophobicContact CE2-CG1 4.22Å; F102-V117 HydrophobicContact CZ-CB 4.33Å; F102-V117 HydrophobicContact CZ-CG1 3.62Å; V111-V117 HydrophobicContact CG1-CG2 3.95Å; D113-V117 PolarHBondContact O-N 2.8Å; F114-V117 PolarHBondContact O-N 3.32Å; V117-K119 PolarHBondContact O-N 2.69Å; V117-V120 PolarHBondContact O-N 3.11Å; V117-T121 HydrophobicContact CG1-CG2 4.26Å; V117-T121 PolarHBondContact O-N 2.88Å; V117-T121 VanDerWaalsContact O-N 3.13Å; V117-T121 PolarHBondContact O-OG1 3.38Å
118R56.2Low61.2Low184 Ų184106.8 Ų106.869%0.69454%0.542SS*.Hα-helixtrans-60.5-28.6177.3-82.9-170.7166.4-153.2-2.4113.8F114 K116 V120F114-R118 PolarHBondContact O-N 3.41Å; K116-R118 PolarHBondContact O-N 2.88Å; R118-V120 VanDerWaalsContact C-N 3.33Å
119K54.8Low59.4Low177 Ų177110.8 Ų110.877%0.7756%0.563SS**Hα-helixtrans-71.9-29.5176.8-69.1-175.2-178.9-178.20111.9K116 V117K116-K119 WeakPolarHBondContact O-CB 3.44Å; K116-K119 PolarHBondContact O-N 3.13Å; K116-K119 VanDerWaalsContact O-N 3.12Å; V117-K119 PolarHBondContact O-N 2.69Å
120V54.8Low57.4Low99 Ų99117 Ų11760%0.660%0.595SS**Hα-helixtrans-85.4-31.6-179.2-178.30000112.4Y46 V117 R118Y46-V120 WeakPolarHBondContact OH-CG2 3.48Å; V117-V120 PolarHBondContact O-N 3.11Å; R118-V120 VanDerWaalsContact C-N 3.33Å
121T49.8Very low55.3Low74 Ų74122.4 Ų122.445%0.45461%0.614SS.*Hα-helixtrans-91.4-2-17762.30000114.6V117 P123V117-T121 HydrophobicContact CG1-CG2 4.26Å; V117-T121 PolarHBondContact O-N 2.88Å; V117-T121 VanDerWaalsContact O-N 3.13Å; V117-T121 PolarHBondContact O-OG1 3.38Å; T121-P123 WeakPolarHBondContact O-CD 3.33Å
122K39.4Very low53Low168 Ų168129.9 Ų129.973%0.7365%0.652SS**SBendtrans-69.2121.1169.1-94.8-171.4175.2-174.20107.8T124K122-T124 PolarHBondContact O-N 3.27Å; K122-T124 VanDerWaalsContact O-N 3.09Å
123P42.1Very low51.6Low112 Ų112127 Ų12773%0.72764%0.641SS**  trans-57.1121.4167.1-13.426.7000106.5T121 Q125T121-P123 WeakPolarHBondContact O-CD 3.33Å; P123-Q125 PolarHBondContact O-N 3.44Å
124T45.2Very low50.5Low131 Ų131131.3 Ų131.380%0.80466%0.661SS**  trans-53.2112.6164-46.80000105.5K122 R126K122-T124 PolarHBondContact O-N 3.27Å; K122-T124 VanDerWaalsContact O-N 3.09Å; T124-R126 VanDerWaalsContact C-N 3.3Å; T124-R126 PolarHBondContact O-N 2.77Å
125Q44.9Very low49.8Very low182 Ų182134.2 Ų134.285%0.8568%0.681SS**  trans-58.6102.4170.5-73.1179.4-17.400105.5P123 T127P123-Q125 PolarHBondContact O-N 3.44Å; Q125-T127 PolarHBondContact O-N 3.06Å; Q125-T127 VanDerWaalsContact O-N 3.13Å
126R44.2Very low49Very low240 Ų240141.1 Ų141.191%0.90669%0.694SS**  trans-70.4105.1164.4-84.8-175.9172.5-177.6-2.7105.3T124T124-R126 VanDerWaalsContact C-N 3.3Å; T124-R126 PolarHBondContact O-N 2.77Å
127T45Very low48.5Very low204 Ų204143.1 Ų143.1100%1.25271%0.71SS**  trans-55.30158.150.70000110.5Q125Q125-T127 PolarHBondContact O-N 3.06Å; Q125-T127 VanDerWaalsContact O-N 3.13Å

Retrieved 127 of 127 residues in 106.4 ms (Link to these results)

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