A0A077ZGS2_TRITR Loading...

PH and FYVE domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZGS2, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 271 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
1M59Low80Confident172 Ų17288.3 Ų88.385%0.84745%0.448SS*.  0-53.30-170.5-179.8-81.200110.5D3 R4 L5M1-D3 VanDerWaalsContact C-N 3.34Å; M1-D3 PolarHBondContact O-N 3.12Å; M1-R4 PolarHBondContact O-N 2.66Å; M1-R4 VanDerWaalsContact O-N 3.15Å; M1-L5 HydrophobicContact CG-CD1 4.23Å; M1-L5 PolarHBondContact O-N 3.41Å
2V67.3Low81.3Confident14 Ų1485.8 Ų85.89%0.08545%0.451CS..Hα-helixtrans-48-51.4177.6-179.90000112.3R4 L5 V6 V35 V37 N59V2-R4 VanDerWaalsContact C-N 3.26Å; V2-R4 PolarHBondContact O-N 3.16Å; V2-R4 VanDerWaalsContact O-N 3.15Å; V2-L5 PolarHBondContact O-N 3.01Å; V2-V6 HydrophobicContact CG1-CG2 4.45Å; V2-V6 WeakPolarHBondContact O-CG2 3.37Å; V2-V6 PolarHBondContact O-N 3.12Å; V2-V6 VanDerWaalsContact O-N 3.08Å; V2-V35 HydrophobicContact CG1-CB 4.01Å; V2-V35 HydrophobicContact CG1-CG1 4.16Å; V2-V35 HydrophobicContact CG1-CG2 4.02Å; V2-V37 HydrophobicContact CG2-CG2 4.23Å; V2-N59 HydrophobicContact CG1-CB 4.3Å
3D71.8Confident82.5Confident116 Ų11691.2 Ų91.262%0.6246%0.462SS*.Hα-helixtrans-58.5-32.5-176.7-52.2-45.5000114.6M1 L5M1-D3 VanDerWaalsContact C-N 3.34Å; M1-D3 PolarHBondContact O-N 3.12Å; D3-L5 VanDerWaalsContact C-N 3.3Å
4R75.5Confident83.5Confident230 Ų23090.4 Ų90.487%0.86845%0.45SS*.Hα-helixtrans-74.8-22.7177.3-69.2-172.4-179.1171.9-0.4112.8M1 V2M1-R4 PolarHBondContact O-N 2.66Å; M1-R4 VanDerWaalsContact O-N 3.15Å; V2-R4 VanDerWaalsContact C-N 3.26Å; V2-R4 PolarHBondContact O-N 3.16Å; V2-R4 VanDerWaalsContact O-N 3.15Å
5L74.7Confident84.4Confident44 Ų4484.7 Ų84.723%0.2342%0.422CS..Hα-helixtrans-95.1-17.4-177.9-66.9177.3000112.5M1 V2 D3 N7 S8 N11 V35M1-L5 HydrophobicContact CG-CD1 4.23Å; M1-L5 PolarHBondContact O-N 3.41Å; V2-L5 PolarHBondContact O-N 3.01Å; D3-L5 VanDerWaalsContact C-N 3.3Å; L5-N7 PolarHBondContact O-N 2.73Å; L5-S8 WeakPolarHBondContact CA-OG 3.25Å; L5-S8 WeakPolarHBondContact O-CB 3.47Å; L5-S8 PolarHBondContact O-N 3.16Å; L5-S8 PolarHBondContact O-OG 3.41Å; L5-N11 HydrophobicContact CB-CB 4.36Å; L5-N11 WeakPolarHBondContact O-CB 3.47Å; L5-V35 HydrophobicContact CB-CG1 3.91Å; L5-V35 HydrophobicContact CD1-CG1 4.37Å
6V80.7Confident85.2Confident51 Ų5182.3 Ų82.331%0.30942%0.416SS..THydrogen-bonded Turntrans-51.7123.8175.2172.20000109.1V2 S8 V35V2-V6 HydrophobicContact CG1-CG2 4.45Å; V2-V6 WeakPolarHBondContact O-CG2 3.37Å; V2-V6 PolarHBondContact O-N 3.12Å; V2-V6 VanDerWaalsContact O-N 3.08Å; V6-S8 PolarHBondContact O-N 3.32Å; V6-V35 HydrophobicContact CB-CG2 4.28Å; V6-V35 HydrophobicContact CG2-CG2 3.64Å
7N79.9Confident86Confident120 Ų12083.1 Ų83.164%0.64242%0.421SS*.THydrogen-bonded Turntrans56.815.5179.5-52.7-31.7000115.2L5 G33L5-N7 PolarHBondContact O-N 2.73Å; N7-G33 PolarHBondContact OD1-N 3.04Å
8S89.6Confident86.6Confident30 Ų3078.6 Ų78.621%0.2140%0.399CS..  trans-74.1145172.268.80000110.6L5 V6 A10 N11 A12L5-S8 WeakPolarHBondContact CA-OG 3.25Å; L5-S8 WeakPolarHBondContact O-CB 3.47Å; L5-S8 PolarHBondContact O-N 3.16Å; L5-S8 PolarHBondContact O-OG 3.41Å; V6-S8 PolarHBondContact O-N 3.32Å; S8-A10 PolarHBondContact O-N 3Å; S8-N11 PolarHBondContact O-N 2.67Å; S8-N11 VanDerWaalsContact O-N 3.12Å; S8-N11 VanDerWaalsContact OG-CB 3.25Å; S8-N11 WeakPolarHBondContact OG-CB 3.36Å; S8-N11 PolarHBondContact OG-N 3.33Å; S8-N11 VanDerWaalsContact OG-N 3.16Å; S8-A12 PolarHBondContact O-N 2.95Å
9E91.7Very high87.2Confident130 Ų13076.8 Ų76.861%0.60739%0.389SS*.Hα-helixtrans-59.1-37.5175-167.8-171.4167.800111.5N11 A12 R13E9-N11 VanDerWaalsContact C-N 3.33Å; E9-N11 PolarHBondContact O-N 3.47Å; E9-A12 PolarHBondContact O-N 3.33Å; E9-R13 WeakPolarHBondContact O-CG 3.41Å; E9-R13 PolarHBondContact O-N 2.96Å; E9-R13 IonicContact OE1-CZ 3.28Å; E9-R13 VanDerWaalsContact OE1-CZ 3.28Å; E9-R13 IonicContact OE1-NE 3.12Å; E9-R13 PolarHBondContact OE1-NE 3.47Å; E9-R13 VanDerWaalsContact OE1-NE 3.12Å; E9-R13 IonicContact OE1-NH2 2.66Å; E9-R13 PolarHBondContact OE1-NH2 3.08Å
10A93.7Very high87.8Confident59 Ų5978.5 Ų78.549%0.48840%0.399SS..Hα-helixtrans-58.7-43.7175.500000112S8 R14S8-A10 PolarHBondContact O-N 3Å; A10-R14 VanDerWaalsContact O-CG 3.31Å; A10-R14 WeakPolarHBondContact O-CG 3.49Å; A10-R14 PolarHBondContact O-N 3.08Å; A10-R14 VanDerWaalsContact O-N 3.15Å
11N96Very high88.2Confident5 Ų575.8 Ų75.83%0.02739%0.387CS..Hα-helixtrans-66.4-45174.818067.8000111.6L5 S8 E9 R13 R14 I15 R34 V35 L36L5-N11 HydrophobicContact CB-CB 4.36Å; L5-N11 WeakPolarHBondContact O-CB 3.47Å; S8-N11 PolarHBondContact O-N 2.67Å; S8-N11 VanDerWaalsContact O-N 3.12Å; S8-N11 VanDerWaalsContact OG-CB 3.25Å; S8-N11 WeakPolarHBondContact OG-CB 3.36Å; S8-N11 PolarHBondContact OG-N 3.33Å; S8-N11 VanDerWaalsContact OG-N 3.16Å; E9-N11 VanDerWaalsContact C-N 3.33Å; E9-N11 PolarHBondContact O-N 3.47Å; N11-R13 VanDerWaalsContact C-N 3.3Å; N11-R13 PolarHBondContact O-N 3.41Å; N11-R14 WeakPolarHBondContact O-CB 3.48Å; N11-R14 PolarHBondContact O-N 3.23Å; N11-I15 WeakPolarHBondContact O-CG1 3.44Å; N11-I15 PolarHBondContact O-N 3.05Å; N11-R34 PolarHBondContact ND2-O 3.2Å; N11-V35 WeakPolarHBondContact OD1-CA 3.44Å; N11-L36 PolarHBondContact OD1-N 3.15Å
12A95.8Very high90.1Very high58 Ų5867.9 Ų67.948%0.47935%0.348SS..Hα-helixtrans-56.4-44177.900000112.1S8 E9 R14 I15 S16S8-A12 PolarHBondContact O-N 2.95Å; E9-A12 PolarHBondContact O-N 3.33Å; A12-R14 PolarHBondContact O-N 2.92Å; A12-I15 PolarHBondContact O-N 3.22Å; A12-S16 WeakPolarHBondContact O-CB 3.47Å; A12-S16 PolarHBondContact O-N 3.32Å
13R96.3Very high91.4Very high157 Ų15769.1 Ų69.159%0.59236%0.363SS*.Hα-helixtrans-61.3-42174.8-69.9176.9-175.6-153.24.5112.1E9 N11 S16 N17E9-R13 WeakPolarHBondContact O-CG 3.41Å; E9-R13 PolarHBondContact O-N 2.96Å; E9-R13 IonicContact OE1-CZ 3.28Å; E9-R13 VanDerWaalsContact OE1-CZ 3.28Å; E9-R13 IonicContact OE1-NE 3.12Å; E9-R13 PolarHBondContact OE1-NE 3.47Å; E9-R13 VanDerWaalsContact OE1-NE 3.12Å; E9-R13 IonicContact OE1-NH2 2.66Å; E9-R13 PolarHBondContact OE1-NH2 3.08Å; N11-R13 VanDerWaalsContact C-N 3.3Å; N11-R13 PolarHBondContact O-N 3.41Å; R13-S16 PolarHBondContact O-N 3.45Å; R13-N17 PolarHBondContact O-N 3.3Å; R13-N17 PolarHBondContact O-ND2 3.46Å; R13-N17 PolarHBondContact O-OD1 3.45Å
14R96.8Very high92.5Very high80 Ų8070 Ų7030%0.30238%0.379SS..Hα-helixtrans-62.1-44.7176.5-71.4171.170.6-145.20111.9A10 N11 A12 N17 V18 L36A10-R14 VanDerWaalsContact O-CG 3.31Å; A10-R14 WeakPolarHBondContact O-CG 3.49Å; A10-R14 PolarHBondContact O-N 3.08Å; A10-R14 VanDerWaalsContact O-N 3.15Å; N11-R14 WeakPolarHBondContact O-CB 3.48Å; N11-R14 PolarHBondContact O-N 3.23Å; A12-R14 PolarHBondContact O-N 2.92Å; R14-N17 WeakPolarHBondContact O-CB 3.23Å; R14-N17 PolarHBondContact O-N 2.97Å; R14-V18 WeakPolarHBondContact O-CG2 3.21Å; R14-V18 PolarHBondContact O-N 3.25Å; R14-L36 HydrophobicContact CB-CD2 4.02Å; R14-L36 PolarHBondContact NH1-O 2.87Å; R14-L36 PolarHBondContact NH2-O 2.79Å
15I97.7Very high93.3Very high4 Ų462.6 Ų62.62%0.02136%0.362CS..Hα-helixtrans-64.2-44.6177.6-58.3-172.7000110.7N11 A12 N17 V18 E19 L29 A30 R34 L36 F58N11-I15 WeakPolarHBondContact O-CG1 3.44Å; N11-I15 PolarHBondContact O-N 3.05Å; A12-I15 PolarHBondContact O-N 3.22Å; I15-N17 VanDerWaalsContact C-N 3.27Å; I15-N17 PolarHBondContact O-N 3.45Å; I15-V18 WeakPolarHBondContact O-CA 3.31Å; I15-V18 WeakPolarHBondContact O-CB 3.39Å; I15-V18 PolarHBondContact O-N 2.87Å; I15-E19 PolarHBondContact O-N 3.07Å; I15-L29 HydrophobicContact CG2-CB 3.99Å; I15-A30 HydrophobicContact CG2-CB 4.13Å; I15-R34 HydrophobicContact CD1-CG 4.29Å; I15-R34 WeakPolarHBondContact CD1-O 3.37Å; I15-L36 HydrophobicContact CG1-CB 4.34Å; I15-F58 HydrophobicContact CB-CE1 4.48Å; I15-F58 HydrophobicContact CD1-CD1 4.33Å; I15-F58 HydrophobicContact CD1-CE1 4.04Å; I15-F58 HydrophobicContact CG1-CE1 3.88Å; I15-F58 HydrophobicContact CG2-CE1 4.12Å
16S97.3Very high94.3Very high46 Ų4661.2 Ų61.232%0.32236%0.359SS..Hα-helixtrans-58.8-38.6176.2-178.60000112A12 R13 V18 E19 N20A12-S16 WeakPolarHBondContact O-CB 3.47Å; A12-S16 PolarHBondContact O-N 3.32Å; R13-S16 PolarHBondContact O-N 3.45Å; S16-V18 VanDerWaalsContact C-N 3.31Å; S16-V18 PolarHBondContact O-N 3.14Å; S16-E19 PolarHBondContact O-N 3.08Å; S16-N20 WeakPolarHBondContact O-CB 3.4Å; S16-N20 PolarHBondContact O-N 3.05Å; S16-N20 PolarHBondContact O-ND2 2.85Å; S16-N20 VanDerWaalsContact O-ND2 3.16Å
17N97.3Very high95.1Very high96 Ų9665.1 Ų65.151%0.51337%0.373SS..Hα-helixtrans-62.2-37.3174.3-69.2-16.8000112.6R13 R14 I15 C21R13-N17 PolarHBondContact O-N 3.3Å; R13-N17 PolarHBondContact O-ND2 3.46Å; R13-N17 PolarHBondContact O-OD1 3.45Å; R14-N17 WeakPolarHBondContact O-CB 3.23Å; R14-N17 PolarHBondContact O-N 2.97Å; I15-N17 VanDerWaalsContact C-N 3.27Å; I15-N17 PolarHBondContact O-N 3.45Å; N17-C21 PolarHBondContact O-N 3.4Å; N17-C21 VanDerWaalsContact O-N 3.08Å; N17-C21 PolarHBondContact O-SG 3.27Å
18V98Very high95.9Very high3 Ų364.2 Ų64.22%0.01837%0.374CS..Hα-helixtrans-64.8-47.4174.8-179.60000110.6R14 I15 S16 N20 C21 F22 L29 L36 F56 F58R14-V18 WeakPolarHBondContact O-CG2 3.21Å; R14-V18 PolarHBondContact O-N 3.25Å; I15-V18 WeakPolarHBondContact O-CA 3.31Å; I15-V18 WeakPolarHBondContact O-CB 3.39Å; I15-V18 PolarHBondContact O-N 2.87Å; S16-V18 VanDerWaalsContact C-N 3.31Å; S16-V18 PolarHBondContact O-N 3.14Å; V18-N20 VanDerWaalsContact C-N 3.34Å; V18-N20 PolarHBondContact O-N 3.19Å; V18-C21 WeakPolarHBondContact O-CB 3.45Å; V18-C21 PolarHBondContact O-N 3.3Å; V18-F22 HydrophobicContact CG1-CD2 4.21Å; V18-F22 HydrophobicContact CG1-CE2 4.08Å; V18-F22 WeakPolarHBondContact O-CD2 3.48Å; V18-F22 PolarHBondContact O-N 3.14Å; V18-L29 HydrophobicContact CB-CD1 4.42Å; V18-L29 HydrophobicContact CG1-CD1 3.71Å; V18-L36 HydrophobicContact CG2-CD2 3.98Å; V18-F56 HydrophobicContact CB-CD1 4.36Å; V18-F56 HydrophobicContact CB-CE1 4.22Å; V18-F56 HydrophobicContact CG1-CD1 3.83Å; V18-F56 HydrophobicContact CG1-CD2 3.94Å; V18-F56 HydrophobicContact CG1-CE1 3.79Å; V18-F56 HydrophobicContact CG1-CE2 3.91Å; V18-F56 HydrophobicContact CG1-CG 3.9Å; V18-F56 HydrophobicContact CG1-CZ 3.81Å; V18-F56 HydrophobicContact CG2-CD1 3.55Å; V18-F56 HydrophobicContact CG2-CE1 3.54Å; V18-F56 HydrophobicContact CG2-CG 4.35Å; V18-F56 HydrophobicContact CG2-CZ 4.33Å; V18-F58 HydrophobicContact CG1-CZ 4.38Å
19E98.1Very high96.3Very high45 Ų4562.8 Ų62.821%0.2136%0.364CS..Hα-helixtrans-58.4-46176.8-66.5173.6151.700111.3I15 S16 C21 F22 G23 P28 L29 A30I15-E19 PolarHBondContact O-N 3.07Å; S16-E19 PolarHBondContact O-N 3.08Å; E19-C21 VanDerWaalsContact C-N 3.29Å; E19-C21 PolarHBondContact O-N 3.31Å; E19-F22 PolarHBondContact O-N 3.25Å; E19-F22 VanDerWaalsContact O-N 3.07Å; E19-G23 PolarHBondContact O-N 2.72Å; E19-P28 WeakPolarHBondContact OE1-CA 3.39Å; E19-L29 HydrophobicContact CG-CB 4.1Å; E19-L29 HydrophobicContact CG-CD1 4.48Å; E19-L29 HydrophobicContact CG-CG 4.26Å; E19-L29 WeakPolarHBondContact OE1-CA 3.5Å; E19-L29 PolarHBondContact OE1-N 3.44Å; E19-A30 PolarHBondContact OE1-N 3.01Å
20N97.8Very high96.5Very high109 Ų10959.5 Ų59.558%0.58336%0.359SS*.Hα-helixtrans-60-37.4177.6-70-26.4000112.4S16 V18 F22 G23S16-N20 WeakPolarHBondContact O-CB 3.4Å; S16-N20 PolarHBondContact O-N 3.05Å; S16-N20 PolarHBondContact O-ND2 2.85Å; S16-N20 VanDerWaalsContact O-ND2 3.16Å; V18-N20 VanDerWaalsContact C-N 3.34Å; V18-N20 PolarHBondContact O-N 3.19Å; N20-F22 VanDerWaalsContact C-N 3.32Å; N20-F22 PolarHBondContact O-N 2.99Å; N20-G23 PolarHBondContact O-N 3.22Å
21C97.9Very high96.6Very high22 Ų2260.8 Ų60.815%0.14936%0.357CS..Hα-helixtrans-64.9-33.9176.1-68.10000112.7N17 V18 E19 K73 F74N17-C21 PolarHBondContact O-N 3.4Å; N17-C21 VanDerWaalsContact O-N 3.08Å; N17-C21 PolarHBondContact O-SG 3.27Å; V18-C21 WeakPolarHBondContact O-CB 3.45Å; V18-C21 PolarHBondContact O-N 3.3Å; E19-C21 VanDerWaalsContact C-N 3.29Å; E19-C21 PolarHBondContact O-N 3.31Å; C21-K73 CarbonylContact O-C 3.58Å; C21-K73 WeakPolarHBondContact O-CA 3.47Å; C21-F74 HydrophobicContact CB-CD2 3.35Å; C21-F74 HydrophobicContact CB-CE2 3.53Å; C21-F74 HydrophobicContact CB-CG 4.31Å; C21-F74 PolarHBondContact O-N 2.82Å
22F98.1Very high96.5Very high7 Ų766.3 Ų66.33%0.03139%0.393CS..Hα-helixtrans-80.6-25.6173.5-77.1-75.5000112.9V18 E19 N20 S25 F56 V63 F74 Q77V18-F22 HydrophobicContact CG1-CD2 4.21Å; V18-F22 HydrophobicContact CG1-CE2 4.08Å; V18-F22 WeakPolarHBondContact O-CD2 3.48Å; V18-F22 PolarHBondContact O-N 3.14Å; E19-F22 PolarHBondContact O-N 3.25Å; E19-F22 VanDerWaalsContact O-N 3.07Å; N20-F22 VanDerWaalsContact C-N 3.32Å; N20-F22 PolarHBondContact O-N 2.99Å; F22-S25 PolarHBondContact O-N 3.08Å; F22-S25 PolarHBondContact O-OG 3.49Å; F22-F56 HydrophobicContact CE2-CD2 4.22Å; F22-F56 AromaticContact CE2-CE2 3.74Å; F22-F56 HydrophobicContact CE2-CE2 3.74Å; F22-F56 HydrophobicContact CZ-CE2 4.13Å; F22-V63 HydrophobicContact CE2-CG1 4.12Å; F22-V63 HydrophobicContact CZ-CG1 4.24Å; F22-F74 HydrophobicContact CD1-CB 3.78Å; F22-F74 HydrophobicContact CE1-CB 3.6Å; F22-F74 HydrophobicContact CE2-CB 4.45Å; F22-F74 HydrophobicContact CE2-CD2 4.5Å; F22-F74 HydrophobicContact CG-CB 4.29Å; F22-F74 HydrophobicContact CZ-CB 3.96Å; F22-Q77 HydrophobicContact CD1-CB 3.67Å; F22-Q77 HydrophobicContact CD1-CG 4.02Å; F22-Q77 HydrophobicContact CD2-CG 4.29Å; F22-Q77 HydrophobicContact CE1-CB 3.6Å; F22-Q77 HydrophobicContact CE1-CG 3.81Å; F22-Q77 HydrophobicContact CE2-CG 4.1Å; F22-Q77 HydrophobicContact CG-CB 4.28Å; F22-Q77 HydrophobicContact CG-CG 4.25Å; F22-Q77 HydrophobicContact CZ-CB 4.18Å; F22-Q77 HydrophobicContact CZ-CG 3.86Å
23G95.4Very high96.4Very high39 Ų3964.9 Ų64.940%0.40238%0.384SS..G310 helixtrans58.4-149-178.400000112.2E19 N20 S25 G26E19-G23 PolarHBondContact O-N 2.72Å; N20-G23 PolarHBondContact O-N 3.22Å; G23-S25 PolarHBondContact O-N 2.91Å; G23-S25 VanDerWaalsContact O-N 3.08Å; G23-G26 PolarHBondContact O-N 2.87Å; G23-G26 VanDerWaalsContact O-N 3.08Å
24S94.5Very high96.5Very high136 Ų13659 Ų5995%0.95136%0.362SS*.G310 helixtrans-64.6-12.3-179.354.40000115G26S24-G26 VanDerWaalsContact C-N 3.35Å
25S92.6Very high96.5Very high73 Ų7355.2 Ų55.251%0.5135%0.348SS..G310 helixtrans-83.5-12.817674.80000113.5F22 G23F22-S25 PolarHBondContact O-N 3.08Å; F22-S25 PolarHBondContact O-OG 3.49Å; G23-S25 PolarHBondContact O-N 2.91Å; G23-S25 VanDerWaalsContact O-N 3.08Å
26G96Very high96.5Very high16 Ų1655.1 Ų55.117%0.16535%0.347CS..SBendtrans-96.4159.817800000112.8G23 S24G23-G26 PolarHBondContact O-N 2.87Å; G23-G26 VanDerWaalsContact O-N 3.08Å; S24-G26 VanDerWaalsContact C-N 3.35Å
27Q96.4Very high96.5Very high132 Ų13254.7 Ų54.762%0.61734%0.343SS*.PPolyproline II helixtrans-87.4148.5165.9-60.9-63.4-43.100110.1Q77 I79Q27-Q77 PolarHBondContact O-NE2 3.15Å; Q27-I79 HydrophobicContact CB-CD1 4.14Å
28P97.2Very high96.4Very high101 Ų10151 Ų5166%0.65633%0.327SS*.PPolyproline II helixtrans-56.7138.7169.8-23.634.1000112E19E19-P28 WeakPolarHBondContact OE1-CA 3.39Å
29L98Very high96.4Very high0 Ų056 Ų560%035%0.351CS..  trans-112.5-22.3179.6-59.1178.2000111.7I15 V18 E19 I31 R34 F58 I61 V63 I79I15-L29 HydrophobicContact CG2-CB 3.99Å; V18-L29 HydrophobicContact CB-CD1 4.42Å; V18-L29 HydrophobicContact CG1-CD1 3.71Å; E19-L29 HydrophobicContact CG-CB 4.1Å; E19-L29 HydrophobicContact CG-CD1 4.48Å; E19-L29 HydrophobicContact CG-CG 4.26Å; E19-L29 WeakPolarHBondContact OE1-CA 3.5Å; E19-L29 PolarHBondContact OE1-N 3.44Å; L29-I31 PolarHBondContact O-N 3.15Å; L29-R34 VanDerWaalsContact O-CD 3.23Å; L29-R34 WeakPolarHBondContact O-CD 3.49Å; L29-R34 PolarHBondContact O-NH1 3.26Å; L29-F58 HydrophobicContact CB-CZ 4.34Å; L29-F58 HydrophobicContact CD1-CE2 4Å; L29-F58 HydrophobicContact CD1-CZ 3.68Å; L29-I61 HydrophobicContact CD2-CD1 4Å; L29-V63 HydrophobicContact CD1-CG1 4.48Å; L29-V63 HydrophobicContact CD1-CG2 4.4Å; L29-V63 HydrophobicContact CD2-CG2 4.03Å; L29-I79 HydrophobicContact CD2-CD1 3.64Å; L29-I79 HydrophobicContact CD2-CG1 4.22Å
30A96.4Very high96.4Very high62 Ų6254.7 Ų54.751%0.51235%0.349SS..  trans-68.6115.5-178.600000112.1I15 E19I15-A30 HydrophobicContact CG2-CB 4.13Å; E19-A30 PolarHBondContact OE1-N 3.01Å
31I95.7Very high96.4Very high86 Ų8653.1 Ų53.144%0.44134%0.343SS..  trans-137.7154.3167.464.4171.2000109.8L29 G33 R34L29-I31 PolarHBondContact O-N 3.15Å; I31-G33 PolarHBondContact O-N 3.32Å; I31-R34 HydrophobicContact CD1-CB 4.39Å; I31-R34 VanDerWaalsContact CD1-CZ 3.49Å; I31-R34 VanDerWaalsContact CD1-NH2 3.33Å; I31-R34 HydrophobicContact CG1-CB 3.6Å; I31-R34 PolarHBondContact O-N 2.85Å
32P93.9Very high96.5Very high121 Ų12152.1 Ų52.179%0.78634%0.337SS*.THydrogen-bonded Turntrans-54.7136.3175.8-25.835.2000112.2R34P32-R34 VanDerWaalsContact C-N 3.27Å; P32-R34 PolarHBondContact O-N 3.29Å
33G93.8Very high96.5Very high28 Ų2854.6 Ų54.629%0.28935%0.352SS..THydrogen-bonded Turntrans81.1-13179.300000116.4N7 I31 N59N7-G33 PolarHBondContact OD1-N 3.04Å; I31-G33 PolarHBondContact O-N 3.32Å; G33-N59 PolarHBondContact O-ND2 3Å
34R96.7Very high96.6Very high32 Ų3253.1 Ų53.112%0.12134%0.335CS..  trans-76134.3176.5-179.1174.1-70.8159-1.8111.3N11 I15 L29 I31 P32 F58 N59 D60 I61N11-R34 PolarHBondContact ND2-O 3.2Å; I15-R34 HydrophobicContact CD1-CG 4.29Å; I15-R34 WeakPolarHBondContact CD1-O 3.37Å; L29-R34 VanDerWaalsContact O-CD 3.23Å; L29-R34 WeakPolarHBondContact O-CD 3.49Å; L29-R34 PolarHBondContact O-NH1 3.26Å; I31-R34 HydrophobicContact CD1-CB 4.39Å; I31-R34 VanDerWaalsContact CD1-CZ 3.49Å; I31-R34 VanDerWaalsContact CD1-NH2 3.33Å; I31-R34 HydrophobicContact CG1-CB 3.6Å; I31-R34 PolarHBondContact O-N 2.85Å; P32-R34 VanDerWaalsContact C-N 3.27Å; P32-R34 PolarHBondContact O-N 3.29Å; R34-F58 HydrophobicContact CG-CB 4Å; R34-F58 HydrophobicContact CG-CD1 3.6Å; R34-F58 HydrophobicContact CG-CE1 4.46Å; R34-F58 HydrophobicContact CG-CG 4.15Å; R34-N59 WeakPolarHBondContact CA-OD1 3.17Å; R34-D60 WeakPolarHBondContact CG-OD1 3.23Å; R34-D60 IonicContact CZ-OD1 3.73Å; R34-D60 IonicContact CZ-OD2 3.26Å; R34-D60 VanDerWaalsContact CZ-OD2 3.26Å; R34-D60 VanDerWaalsContact NE-CG 3.32Å; R34-D60 IonicContact NE-OD1 2.84Å; R34-D60 PolarHBondContact NE-OD1 3Å; R34-D60 IonicContact NE-OD2 3.82Å; R34-D60 PolarHBondContact NE-OD2 2.81Å; R34-D60 IonicContact NH2-OD1 3.82Å; R34-D60 IonicContact NH2-OD2 2.69Å; R34-D60 PolarHBondContact NH2-OD2 3.23Å; R34-I61 VanDerWaalsContact CZ-CD1 3.41Å
35V97Very high96.6Very high1 Ų148 Ų481%0.00630%0.296CS..  trans-127.5132-177.41770000109.9V2 L5 V6 N11 V37 F58 N59V2-V35 HydrophobicContact CG1-CB 4.01Å; V2-V35 HydrophobicContact CG1-CG1 4.16Å; V2-V35 HydrophobicContact CG1-CG2 4.02Å; L5-V35 HydrophobicContact CB-CG1 3.91Å; L5-V35 HydrophobicContact CD1-CG1 4.37Å; V6-V35 HydrophobicContact CB-CG2 4.28Å; V6-V35 HydrophobicContact CG2-CG2 3.64Å; N11-V35 WeakPolarHBondContact OD1-CA 3.44Å; V35-V37 PolarHBondContact O-N 2.82Å; V35-F58 CarbonylContact O-C 3.54Å; V35-F58 WeakPolarHBondContact O-CA 3.18Å; V35-N59 PolarHBondContact N-OD1 3.17Å; V35-N59 PolarHBondContact O-N 3.27Å
36L97.9Very high96.5Very high2 Ų245.3 Ų45.31%0.0128%0.278CS..EExtended strand (participates in β ladder)trans-76.2107.2168.9-177.666.6000109.2N11 R14 I15 V18 F56 F58N11-L36 PolarHBondContact OD1-N 3.15Å; R14-L36 HydrophobicContact CB-CD2 4.02Å; R14-L36 PolarHBondContact NH1-O 2.87Å; R14-L36 PolarHBondContact NH2-O 2.79Å; I15-L36 HydrophobicContact CG1-CB 4.34Å; V18-L36 HydrophobicContact CG2-CD2 3.98Å; L36-F56 HydrophobicContact CD1-CB 3.97Å; L36-F56 HydrophobicContact CD1-CD1 4.27Å; L36-F58 HydrophobicContact CB-CD1 4.27Å; L36-F58 HydrophobicContact CB-CE1 4.15Å; L36-F58 HydrophobicContact CD1-CD1 4.24Å; L36-F58 HydrophobicContact CD1-CD2 4.4Å; L36-F58 HydrophobicContact CD1-CE1 3.97Å; L36-F58 HydrophobicContact CD1-CE2 4.1Å; L36-F58 HydrophobicContact CD1-CG 4.47Å; L36-F58 HydrophobicContact CD1-CZ 3.88Å
37V97.2Very high96Very high37 Ų3746.5 Ų46.522%0.22428%0.277CS..EExtended strand (participates in β ladder)trans-79.1-47.1-177.6-179.50000110.5V2 V35 L57 N59 H125V2-V37 HydrophobicContact CG2-CG2 4.23Å; V35-V37 PolarHBondContact O-N 2.82Å; V37-L57 WeakPolarHBondContact CA-O 3.35Å; V37-L57 HydrophobicContact CB-CB 4.34Å; V37-L57 HydrophobicContact CB-CD2 4.09Å; V37-L57 HydrophobicContact CB-CG 4Å; V37-L57 WeakPolarHBondContact CB-O 3.41Å; V37-L57 HydrophobicContact CG1-CD2 3.94Å; V37-L57 HydrophobicContact CG1-CG 4.41Å; V37-L57 HydrophobicContact CG2-CG 4.48Å; V37-L57 PolarHBondContact N-O 2.78Å; V37-N59 HydrophobicContact CG2-CB 4.16Å; V37-H125 HydrophobicContact CG1-CB 4.36Å
38G96.4Very high95.6Very high19 Ų1946.3 Ų46.320%0.19627%0.274CS..EExtended strand (participates in β ladder)trans-163.8165-177.700000112.4L57G38-L57 PolarHBondContact N-O 3.23Å; G38-L57 PolarHBondContact O-N 3Å
39E97.9Very high95.2Very high108 Ų10846.1 Ų46.151%0.50526%0.263SS..EExtended strand (participates in β ladder)trans-147.9156176.767.8-178.3140.600110.1F55 F56E39-F55 CarbonylContact C-O 3.59Å; E39-F55 VanDerWaalsContact CA-O 3.23Å; E39-F55 WeakPolarHBondContact CA-O 3.37Å; E39-F56 HydrophobicContact CB-CD1 3.61Å; E39-F56 HydrophobicContact CB-CE1 4.04Å; E39-F56 HydrophobicContact CB-CG 4.45Å; E39-F56 WeakPolarHBondContact OE2-CE1 3.42Å
40G97.9Very high95Very high18 Ų1849.6 Ų49.619%0.18629%0.285CS..EExtended strand (participates in β ladder)trans174.1167.6-179.600000112.9F55G40-F55 PolarHBondContact N-O 3.3Å; G40-F55 PolarHBondContact O-N 2.87Å
41V98.5Very high95Very high75 Ų7548.7 Ų48.746%0.45527%0.27SS..EExtended strand (participates in β ladder)trans-91126.9176179.50000108.8A52 R53 I67V41-A52 HydrophobicContact CG1-CB 3.91Å; V41-R53 WeakPolarHBondContact CA-O 3.4Å; V41-I67 HydrophobicContact CB-CD1 4.5Å; V41-I67 HydrophobicContact CG1-CD1 3.92Å; V41-I67 HydrophobicContact CG2-CD1 3.79Å
42L98.7Very high95.1Very high2 Ų246.9 Ų46.91%0.0127%0.268CS..EExtended strand (participates in β ladder)trans-120.5148.3169-58.3174.5000109.7K44 R53 F55 W100 V111 A113 W122L42-K44 PolarHBondContact O-N 2.96Å; L42-R53 PolarHBondContact N-O 2.84Å; L42-R53 PolarHBondContact O-N 3.01Å; L42-F55 HydrophobicContact CB-CD2 3.65Å; L42-F55 HydrophobicContact CB-CE2 3.68Å; L42-F55 HydrophobicContact CD1-CB 4.38Å; L42-F55 HydrophobicContact CD1-CD1 4.37Å; L42-F55 HydrophobicContact CD1-CD2 3.85Å; L42-F55 HydrophobicContact CD1-CE2 4.17Å; L42-F55 HydrophobicContact CD1-CG 3.96Å; L42-F55 HydrophobicContact CG-CD2 3.91Å; L42-F55 HydrophobicContact CG-CE2 4.34Å; L42-F55 HydrophobicContact CG-CG 4.39Å; L42-W100 HydrophobicContact CD1-CH2 3.69Å; L42-W100 HydrophobicContact CD1-CZ2 3.69Å; L42-W100 HydrophobicContact CD2-CH2 3.72Å; L42-W100 HydrophobicContact CD2-CZ3 4.47Å; L42-W100 HydrophobicContact CG-CH2 4.36Å; L42-V111 HydrophobicContact CB-CB 4.31Å; L42-V111 HydrophobicContact CD1-CB 4.28Å; L42-V111 HydrophobicContact CD1-CG2 4.21Å; L42-A113 HydrophobicContact CD2-CB 3.87Å; L42-W122 HydrophobicContact CD1-CD2 4.3Å
43V98.1Very high95.3Very high58 Ų5842 Ų4235%0.35223%0.234SC..EExtended strand (participates in β ladder)trans-85.6112.9171.9176.80000108.3P50 V111 Y112V43-P50 HydrophobicContact CG1-CB 3.45Å; V43-P50 VanDerWaalsContact CG1-CB 3.45Å; V43-V111 CarbonylContact O-C 3.36Å; V43-V111 VanDerWaalsContact O-CA 3.26Å; V43-V111 WeakPolarHBondContact O-CA 3.42Å; V43-Y112 PolarHBondContact N-O 2.88Å; V43-Y112 PolarHBondContact O-N 3.46Å
44K97.5Very high95.5Very high8 Ų841.3 Ų41.34%0.03522%0.223CC..EExtended strand (participates in β ladder)trans-91.5126.5176.7-178.9-177.7172.5-60.80110.1L42 C46 K51 R53 Y64 F109 V111L42-K44 PolarHBondContact O-N 2.96Å; K44-C46 PolarHBondContact NZ-SG 3.03Å; K44-C46 PolarHBondContact O-N 2.94Å; K44-C46 PolarHBondContact O-SG 3.26Å; K44-K51 PolarHBondContact N-O 2.69Å; K44-K51 PolarHBondContact O-N 3.04Å; K44-R53 HydrophobicContact CB-CG 3.98Å; K44-R53 HydrophobicContact CD-CG 4.41Å; K44-Y64 HydrophobicContact CD-CE2 4.25Å; K44-F109 HydrophobicContact CD-CD2 3.94Å; K44-F109 HydrophobicContact CD-CE2 4.19Å; K44-F109 HydrophobicContact CD-CG 4.35Å; K44-F109 HydrophobicContact CG-CD2 3.84Å; K44-F109 HydrophobicContact CG-CE2 4.39Å; K44-F109 HydrophobicContact CG-CG 4.43Å; K44-V111 HydrophobicContact CB-CG1 4.34Å; K44-V111 HydrophobicContact CG-CG1 4.44Å
45I94.9Very high95.6Very high28 Ų2839.9 Ų39.914%0.14422%0.218CC..  trans-70.7127170.8-52.2-55.1000109P50 L96 A110 Y112 P151I45-P50 HydrophobicContact CD1-CB 3.97Å; I45-P50 HydrophobicContact CD1-CG 3.89Å; I45-L96 HydrophobicContact CD1-CD2 4.05Å; I45-A110 HydrophobicContact CB-CB 4.13Å; I45-A110 HydrophobicContact CG1-CB 3.84Å; I45-A110 PolarHBondContact N-O 2.94Å; I45-Y112 HydrophobicContact CD1-CD2 3.75Å; I45-Y112 HydrophobicContact CD1-CE2 3.6Å; I45-Y112 HydrophobicContact CG1-CD2 3.75Å; I45-Y112 HydrophobicContact CG1-CE2 3.31Å; I45-P151 HydrophobicContact CG2-CG 3.9Å
46C90.4Very high95.7Very high18 Ų1839.9 Ų39.912%0.12222%0.218CC..  trans-122.9175.3178.1-59.20000108.5K44 K48 K49K44-C46 PolarHBondContact NZ-SG 3.03Å; K44-C46 PolarHBondContact O-N 2.94Å; K44-C46 PolarHBondContact O-SG 3.26Å; C46-K48 PolarHBondContact O-N 3.44Å; C46-K49 WeakPolarHBondContact CB-O 3.41Å
47R86.4Confident95.7Very high41 Ų4139.8 Ų39.816%0.15522%0.217CC..SBendtrans-55.1-46.1-175.8-64-177.9-82.4178.36.9114W149 D152 D250 S252R47-W149 HydrophobicContact CG-CE3 4.04Å; R47-W149 HydrophobicContact CG-CZ3 4.41Å; R47-D152 WeakPolarHBondContact O-CB 3.46Å; R47-D152 PolarHBondContact O-N 2.96Å; R47-D250 IonicContact CZ-OD2 2.96Å; R47-D250 IonicContact NH1-OD1 3.17Å; R47-D250 IonicContact NH1-OD2 3.69Å; R47-D250 PolarHBondContact NH1-OD2 3.45Å; R47-D250 IonicContact NH2-OD2 3.39Å; R47-D250 PolarHBondContact NH2-OD2 3.07Å; R47-S252 VanDerWaalsContact CZ-OG 3.27Å; R47-S252 PolarHBondContact NH2-OG 3.44Å
48K86.3Confident95.8Very high127 Ų12738 Ų3855%0.55221%0.207SC*.SBendtrans-98.2-50.8-171.9-64.1177.7-177.8163.10113.7C46 D255C46-K48 PolarHBondContact O-N 3.44Å; K48-D255 IonicContact NZ-OD1 3.27Å; K48-D255 PolarHBondContact NZ-OD1 2.98Å; K48-D255 IonicContact NZ-OD2 3.4Å; K48-D255 PolarHBondContact NZ-OD2 2.85Å
49K89.8Confident95.8Very high98 Ų9838.5 Ų38.543%0.42620%0.204SC..SBendtrans-146.5146.1-17660.6-173.7177.3-1700110.5C46 K51 D257C46-K49 WeakPolarHBondContact CB-O 3.41Å; K49-K51 HydrophobicContact CG-CG 4.29Å; K49-D257 IonicContact NZ-OD1 2.7Å; K49-D257 PolarHBondContact NZ-OD1 3.29Å
50P94.3Very high95.8Very high72 Ų7234.9 Ų34.947%0.46819%0.189SC..  trans-55.7140.1166.5-21.232.7000110.3V43 I45V43-P50 HydrophobicContact CG1-CB 3.45Å; V43-P50 VanDerWaalsContact CG1-CB 3.45Å; I45-P50 HydrophobicContact CD1-CB 3.97Å; I45-P50 HydrophobicContact CD1-CG 3.89Å
51K95.9Very high95.8Very high44 Ų4434.5 Ų34.519%0.19118%0.182CC..EExtended strand (participates in β ladder)trans-134.2134.9178.9-65.8-175.4-179.5-177.40110.3K44 K49 D254K44-K51 PolarHBondContact N-O 2.69Å; K44-K51 PolarHBondContact O-N 3.04Å; K49-K51 HydrophobicContact CG-CG 4.29Å; K51-D254 PolarHBondContact NZ-O 3.14Å
52A97.7Very high95.9Very high48 Ų4831 Ų3140%0.39716%0.161SC..EExtended strand (participates in β ladder)trans-64137.9170.300000110.6V41 I67V41-A52 HydrophobicContact CG1-CB 3.91Å; A52-I67 HydrophobicContact CB-CD1 4.25Å
53R98.2Very high95.9Very high18 Ų1830.9 Ų30.97%0.06816%0.16CC..EExtended strand (participates in β ladder)trans-137.6141.9176.3-64.2-66.4178.1-114.614.7108.6V41 L42 K44 F55 Y64 G65 N66 D254V41-R53 WeakPolarHBondContact CA-O 3.4Å; L42-R53 PolarHBondContact N-O 2.84Å; L42-R53 PolarHBondContact O-N 3.01Å; K44-R53 HydrophobicContact CB-CG 3.98Å; K44-R53 HydrophobicContact CD-CG 4.41Å; R53-F55 HydrophobicContact CB-CD2 4.07Å; R53-F55 HydrophobicContact CB-CE2 3.59Å; R53-F55 HydrophobicContact CB-CZ 4.41Å; R53-Y64 HydrophobicContact CG-CD2 4.48Å; R53-G65 WeakPolarHBondContact CA-O 3.24Å; R53-G65 WeakPolarHBondContact CB-O 3.25Å; R53-G65 VanDerWaalsContact CD-O 3.23Å; R53-G65 WeakPolarHBondContact CD-O 3.41Å; R53-N66 WeakPolarHBondContact CD-OD1 3.27Å; R53-N66 PolarHBondContact NE-OD1 3.41Å; R53-N66 PolarHBondContact NH1-OD1 3.2Å; R53-N66 PolarHBondContact NH2-OD1 2.92Å; R53-D254 IonicContact NH2-OD1 2.74Å
54Q98.5Very high95.9Very high14 Ų1428.4 Ų28.47%0.06515%0.145CC..EExtended strand (participates in β ladder)trans-81.6127.1169.6-176.768.32500107.8F56 Y64 G65 I67 F74Q54-F56 HydrophobicContact CB-CE2 4.21Å; Q54-F56 HydrophobicContact CB-CZ 4.48Å; Q54-F56 HydrophobicContact CG-CD2 4.21Å; Q54-F56 HydrophobicContact CG-CE1 4.08Å; Q54-F56 HydrophobicContact CG-CE2 3.38Å; Q54-F56 HydrophobicContact CG-CZ 3.31Å; Q54-Y64 CarbonylContact O-C 3.59Å; Q54-Y64 WeakPolarHBondContact O-CA 3.41Å; Q54-Y64 WeakPolarHBondContact O-CB 3.37Å; Q54-G65 PolarHBondContact N-O 3.06Å; Q54-G65 VanDerWaalsContact N-O 3.08Å; Q54-G65 PolarHBondContact O-N 3.44Å; Q54-I67 HydrophobicContact CB-CD1 4.39Å; Q54-I67 HydrophobicContact CB-CG1 4Å; Q54-F74 HydrophobicContact CB-CD1 3.99Å; Q54-F74 HydrophobicContact CB-CD2 4.46Å; Q54-F74 HydrophobicContact CB-CE1 3.8Å; Q54-F74 HydrophobicContact CB-CE2 4.34Å; Q54-F74 HydrophobicContact CB-CG 4.33Å; Q54-F74 HydrophobicContact CB-CZ 3.99Å; Q54-F74 HydrophobicContact CG-CD1 4.48Å; Q54-F74 HydrophobicContact CG-CD2 4.26Å; Q54-F74 HydrophobicContact CG-CE1 4.02Å; Q54-F74 HydrophobicContact CG-CE2 3.81Å; Q54-F74 HydrophobicContact CG-CZ 3.66Å
55F98.7Very high95.9Very high1 Ų128 Ų280%0.00414%0.143CC..EExtended strand (participates in β ladder)trans-111.3145.9174.3-76.6-100.9000110.4E39 G40 L42 R53 L62 V63 Y64 I102 F109 V111 W122E39-F55 CarbonylContact C-O 3.59Å; E39-F55 VanDerWaalsContact CA-O 3.23Å; E39-F55 WeakPolarHBondContact CA-O 3.37Å; G40-F55 PolarHBondContact N-O 3.3Å; G40-F55 PolarHBondContact O-N 2.87Å; L42-F55 HydrophobicContact CB-CD2 3.65Å; L42-F55 HydrophobicContact CB-CE2 3.68Å; L42-F55 HydrophobicContact CD1-CB 4.38Å; L42-F55 HydrophobicContact CD1-CD1 4.37Å; L42-F55 HydrophobicContact CD1-CD2 3.85Å; L42-F55 HydrophobicContact CD1-CE2 4.17Å; L42-F55 HydrophobicContact CD1-CG 3.96Å; L42-F55 HydrophobicContact CG-CD2 3.91Å; L42-F55 HydrophobicContact CG-CE2 4.34Å; L42-F55 HydrophobicContact CG-CG 4.39Å; R53-F55 HydrophobicContact CB-CD2 4.07Å; R53-F55 HydrophobicContact CB-CE2 3.59Å; R53-F55 HydrophobicContact CB-CZ 4.41Å; F55-L62 HydrophobicContact CD1-CD1 4.2Å; F55-L62 HydrophobicContact CD1-CD2 4.31Å; F55-L62 HydrophobicContact CD1-CG 4.33Å; F55-L62 HydrophobicContact CE1-CD2 4.43Å; F55-V63 CarbonylContact C-O 3.55Å; F55-V63 WeakPolarHBondContact CA-O 3.28Å; F55-Y64 VanDerWaalsContact CD1-CB 3.45Å; F55-Y64 HydrophobicContact CD1-CD1 4.42Å; F55-Y64 HydrophobicContact CD1-CG 4.15Å; F55-Y64 VanDerWaalsContact CE1-CB 3.5Å; F55-Y64 AromaticContact CE1-CD1 3.84Å; F55-Y64 HydrophobicContact CE1-CD1 3.84Å; F55-Y64 HydrophobicContact CE1-CD2 4.46Å; F55-Y64 AromaticContact CE1-CG 3.69Å; F55-Y64 HydrophobicContact CE1-CG 3.69Å; F55-Y64 HydrophobicContact CZ-CD1 4.4Å; F55-Y64 HydrophobicContact CZ-CD2 4.28Å; F55-Y64 AromaticContact CZ-CG 3.94Å; F55-Y64 HydrophobicContact CZ-CG 3.94Å; F55-I102 HydrophobicContact CE1-CD1 4.3Å; F55-F109 HydrophobicContact CE1-CE2 4.18Å; F55-F109 HydrophobicContact CE1-CZ 4.47Å; F55-F109 HydrophobicContact CZ-CE2 4.06Å; F55-V111 HydrophobicContact CE1-CG1 4.44Å; F55-V111 HydrophobicContact CE2-CG1 4.27Å; F55-V111 HydrophobicContact CZ-CG1 3.74Å; F55-W122 HydrophobicContact CB-CH2 3.71Å; F55-W122 HydrophobicContact CB-CZ2 4.2Å; F55-W122 HydrophobicContact CB-CZ3 4.27Å
56F98.7Very high96Very high1 Ų127.8 Ų27.80%0.00414%0.142CC..EExtended strand (participates in β ladder)trans-133118.1174.6-54.4-90.6000108.1V18 F22 L36 E39 Q54 F58 V63 F74V18-F56 HydrophobicContact CB-CD1 4.36Å; V18-F56 HydrophobicContact CB-CE1 4.22Å; V18-F56 HydrophobicContact CG1-CD1 3.83Å; V18-F56 HydrophobicContact CG1-CD2 3.94Å; V18-F56 HydrophobicContact CG1-CE1 3.79Å; V18-F56 HydrophobicContact CG1-CE2 3.91Å; V18-F56 HydrophobicContact CG1-CG 3.9Å; V18-F56 HydrophobicContact CG1-CZ 3.81Å; V18-F56 HydrophobicContact CG2-CD1 3.55Å; V18-F56 HydrophobicContact CG2-CE1 3.54Å; V18-F56 HydrophobicContact CG2-CG 4.35Å; V18-F56 HydrophobicContact CG2-CZ 4.33Å; F22-F56 HydrophobicContact CE2-CD2 4.22Å; F22-F56 AromaticContact CE2-CE2 3.74Å; F22-F56 HydrophobicContact CE2-CE2 3.74Å; F22-F56 HydrophobicContact CZ-CE2 4.13Å; L36-F56 HydrophobicContact CD1-CB 3.97Å; L36-F56 HydrophobicContact CD1-CD1 4.27Å; E39-F56 HydrophobicContact CB-CD1 3.61Å; E39-F56 HydrophobicContact CB-CE1 4.04Å; E39-F56 HydrophobicContact CB-CG 4.45Å; E39-F56 WeakPolarHBondContact OE2-CE1 3.42Å; Q54-F56 HydrophobicContact CB-CE2 4.21Å; Q54-F56 HydrophobicContact CB-CZ 4.48Å; Q54-F56 HydrophobicContact CG-CD2 4.21Å; Q54-F56 HydrophobicContact CG-CE1 4.08Å; Q54-F56 HydrophobicContact CG-CE2 3.38Å; Q54-F56 HydrophobicContact CG-CZ 3.31Å; F56-F58 HydrophobicContact CB-CD2 4.34Å; F56-F58 HydrophobicContact CB-CE2 3.71Å; F56-F58 HydrophobicContact CB-CZ 4.45Å; F56-V63 HydrophobicContact CB-CB 4.28Å; F56-V63 HydrophobicContact CD2-CG1 4.49Å; F56-V63 PolarHBondContact N-O 3.23Å; F56-V63 PolarHBondContact O-N 3.14Å; F56-F74 HydrophobicContact CE2-CD2 4.08Å; F56-F74 HydrophobicContact CE2-CE2 4.25Å; F56-F74 AromaticContact CZ-CD2 3.81Å; F56-F74 HydrophobicContact CZ-CD2 3.81Å; F56-F74 AromaticContact CZ-CE2 3.57Å; F56-F74 HydrophobicContact CZ-CE2 3.57Å; F56-F74 HydrophobicContact CZ-CZ 4.48Å
57L98.7Very high96.4Very high1 Ų129 Ų291%0.00515%0.147CC..EExtended strand (participates in β ladder)trans-90.5116.2171.2-177.861.5000108.9V37 G38 L62 L82 W122 H125 I126V37-L57 WeakPolarHBondContact CA-O 3.35Å; V37-L57 HydrophobicContact CB-CB 4.34Å; V37-L57 HydrophobicContact CB-CD2 4.09Å; V37-L57 HydrophobicContact CB-CG 4Å; V37-L57 WeakPolarHBondContact CB-O 3.41Å; V37-L57 HydrophobicContact CG1-CD2 3.94Å; V37-L57 HydrophobicContact CG1-CG 4.41Å; V37-L57 HydrophobicContact CG2-CG 4.48Å; V37-L57 PolarHBondContact N-O 2.78Å; G38-L57 PolarHBondContact N-O 3.23Å; G38-L57 PolarHBondContact O-N 3Å; L57-L62 HydrophobicContact CB-CD1 4.48Å; L57-L62 HydrophobicContact CD1-CD1 4.2Å; L57-L82 HydrophobicContact CD1-CD1 3.8Å; L57-L82 HydrophobicContact CD1-CD2 4.1Å; L57-W122 HydrophobicContact CB-CH2 4.44Å; L57-W122 HydrophobicContact CB-CZ3 3.78Å; L57-H125 HydrophobicContact CD2-CB 3.57Å; L57-I126 HydrophobicContact CD1-CG1 3.87Å; L57-I126 HydrophobicContact CD2-CG1 4.02Å
58F98.5Very high96.9Very high0 Ų029.7 Ų29.70%016%0.155CC..EExtended strand (participates in β ladder)trans-95.8167161.2-59.3-99.5000109.1I15 V18 L29 R34 V35 L36 F56 D60 I61 V63 L82I15-F58 HydrophobicContact CB-CE1 4.48Å; I15-F58 HydrophobicContact CD1-CD1 4.33Å; I15-F58 HydrophobicContact CD1-CE1 4.04Å; I15-F58 HydrophobicContact CG1-CE1 3.88Å; I15-F58 HydrophobicContact CG2-CE1 4.12Å; V18-F58 HydrophobicContact CG1-CZ 4.38Å; L29-F58 HydrophobicContact CB-CZ 4.34Å; L29-F58 HydrophobicContact CD1-CE2 4Å; L29-F58 HydrophobicContact CD1-CZ 3.68Å; R34-F58 HydrophobicContact CG-CB 4Å; R34-F58 HydrophobicContact CG-CD1 3.6Å; R34-F58 HydrophobicContact CG-CE1 4.46Å; R34-F58 HydrophobicContact CG-CG 4.15Å; V35-F58 CarbonylContact O-C 3.54Å; V35-F58 WeakPolarHBondContact O-CA 3.18Å; L36-F58 HydrophobicContact CB-CD1 4.27Å; L36-F58 HydrophobicContact CB-CE1 4.15Å; L36-F58 HydrophobicContact CD1-CD1 4.24Å; L36-F58 HydrophobicContact CD1-CD2 4.4Å; L36-F58 HydrophobicContact CD1-CE1 3.97Å; L36-F58 HydrophobicContact CD1-CE2 4.1Å; L36-F58 HydrophobicContact CD1-CG 4.47Å; L36-F58 HydrophobicContact CD1-CZ 3.88Å; F56-F58 HydrophobicContact CB-CD2 4.34Å; F56-F58 HydrophobicContact CB-CE2 3.71Å; F56-F58 HydrophobicContact CB-CZ 4.45Å; F58-D60 PolarHBondContact O-N 3.38Å; F58-I61 WeakPolarHBondContact CA-O 3.46Å; F58-I61 HydrophobicContact CB-CG1 3.69Å; F58-I61 WeakPolarHBondContact CB-O 3.4Å; F58-I61 HydrophobicContact CD2-CD1 4.13Å; F58-I61 HydrophobicContact CD2-CG1 3.78Å; F58-I61 HydrophobicContact CG-CD1 4.4Å; F58-I61 HydrophobicContact CG-CG1 3.9Å; F58-I61 PolarHBondContact N-O 2.82Å; F58-V63 HydrophobicContact CD2-CG2 3.84Å; F58-V63 HydrophobicContact CE2-CB 4.09Å; F58-V63 HydrophobicContact CE2-CG2 3.65Å; F58-L82 VanDerWaalsContact O-CD1 3.27Å; F58-L82 WeakPolarHBondContact O-CD1 3.48Å
59N96.8Very high97.3Very high28 Ų2827.9 Ų27.915%0.1515%0.151CC..SBendtrans-67.2-15.7178.560-27.7000114.1V2 G33 R34 V35 V37V2-N59 HydrophobicContact CG1-CB 4.3Å; G33-N59 PolarHBondContact O-ND2 3Å; R34-N59 WeakPolarHBondContact CA-OD1 3.17Å; V35-N59 PolarHBondContact N-OD1 3.17Å; V35-N59 PolarHBondContact O-N 3.27Å; V37-N59 HydrophobicContact CG2-CB 4.16Å
60D97.7Very high97.5Very high32 Ų3226.8 Ų26.817%0.17116%0.16CC..SBendtrans-126.6-21.2-177.566.9-36000114.5R34 F58 L82 L133R34-D60 WeakPolarHBondContact CG-OD1 3.23Å; R34-D60 IonicContact CZ-OD1 3.73Å; R34-D60 IonicContact CZ-OD2 3.26Å; R34-D60 VanDerWaalsContact CZ-OD2 3.26Å; R34-D60 VanDerWaalsContact NE-CG 3.32Å; R34-D60 IonicContact NE-OD1 2.84Å; R34-D60 PolarHBondContact NE-OD1 3Å; R34-D60 IonicContact NE-OD2 3.82Å; R34-D60 PolarHBondContact NE-OD2 2.81Å; R34-D60 IonicContact NH2-OD1 3.82Å; R34-D60 IonicContact NH2-OD2 2.69Å; R34-D60 PolarHBondContact NH2-OD2 3.23Å; F58-D60 PolarHBondContact O-N 3.38Å; D60-L82 WeakPolarHBondContact O-CB 3.15Å; D60-L82 PolarHBondContact O-N 2.83Å; D60-L133 HydrophobicContact CB-CD1 4.35Å
61I98.5Very high97.4Very high10 Ų1032.2 Ų32.25%0.05118%0.176CC..EExtended strand (participates in β ladder)trans-134148.7179.960.3172.8000111.7L29 R34 F58 V63 I79 I80L29-I61 HydrophobicContact CD2-CD1 4Å; R34-I61 VanDerWaalsContact CZ-CD1 3.41Å; F58-I61 WeakPolarHBondContact CA-O 3.46Å; F58-I61 HydrophobicContact CB-CG1 3.69Å; F58-I61 WeakPolarHBondContact CB-O 3.4Å; F58-I61 HydrophobicContact CD2-CD1 4.13Å; F58-I61 HydrophobicContact CD2-CG1 3.78Å; F58-I61 HydrophobicContact CG-CD1 4.4Å; F58-I61 HydrophobicContact CG-CG1 3.9Å; F58-I61 PolarHBondContact N-O 2.82Å; I61-V63 HydrophobicContact CD1-CG2 3.64Å; I61-V63 HydrophobicContact CG1-CG2 4.04Å; I61-I79 HydrophobicContact CB-CG2 4.07Å; I61-I79 HydrophobicContact CD1-CG2 3.83Å; I61-I79 HydrophobicContact CG2-CG2 4.06Å; I61-I80 CarbonylContact C-O 3.53Å; I61-I80 VanDerWaalsContact CA-O 3.3Å; I61-I80 WeakPolarHBondContact CA-O 3.43Å
62L98.7Very high97.4Very high1 Ų139.6 Ų39.61%0.00520%0.203CC..EExtended strand (participates in β ladder)trans-101.5126.1163.2-176.868.1000108.6F55 L57 I80 L82 I102 W122F55-L62 HydrophobicContact CD1-CD1 4.2Å; F55-L62 HydrophobicContact CD1-CD2 4.31Å; F55-L62 HydrophobicContact CD1-CG 4.33Å; F55-L62 HydrophobicContact CE1-CD2 4.43Å; L57-L62 HydrophobicContact CB-CD1 4.48Å; L57-L62 HydrophobicContact CD1-CD1 4.2Å; L62-I80 HydrophobicContact CB-CB 4.38Å; L62-I80 PolarHBondContact N-O 3.42Å; L62-I80 PolarHBondContact O-N 2.91Å; L62-L82 HydrophobicContact CB-CD2 3.88Å; L62-I102 HydrophobicContact CD2-CD1 3.89Å; L62-I102 HydrophobicContact CD2-CG2 4.42Å; L62-W122 HydrophobicContact CD1-CZ3 4.26Å
63V98.7Very high97.4Very high0 Ų042.8 Ų42.80%021%0.208CC..EExtended strand (participates in β ladder)trans-115.2139.1177.7-176.10000109.7F22 L29 F55 F56 F58 I61 Q77 H78 I79F22-V63 HydrophobicContact CE2-CG1 4.12Å; F22-V63 HydrophobicContact CZ-CG1 4.24Å; L29-V63 HydrophobicContact CD1-CG1 4.48Å; L29-V63 HydrophobicContact CD1-CG2 4.4Å; L29-V63 HydrophobicContact CD2-CG2 4.03Å; F55-V63 CarbonylContact C-O 3.55Å; F55-V63 WeakPolarHBondContact CA-O 3.28Å; F56-V63 HydrophobicContact CB-CB 4.28Å; F56-V63 HydrophobicContact CD2-CG1 4.49Å; F56-V63 PolarHBondContact N-O 3.23Å; F56-V63 PolarHBondContact O-N 3.14Å; F58-V63 HydrophobicContact CD2-CG2 3.84Å; F58-V63 HydrophobicContact CE2-CB 4.09Å; F58-V63 HydrophobicContact CE2-CG2 3.65Å; I61-V63 HydrophobicContact CD1-CG2 3.64Å; I61-V63 HydrophobicContact CG1-CG2 4.04Å; V63-Q77 HydrophobicContact CG1-CG 3.77Å; V63-H78 CarbonylContact C-O 3.55Å; V63-H78 WeakPolarHBondContact CA-O 3.47Å; V63-I79 HydrophobicContact CG1-CG1 4.4Å; V63-I79 HydrophobicContact CG2-CG1 4.13Å; V63-I79 HydrophobicContact CG2-CG2 4.42Å
64Y98.6Very high97.4Very high7 Ų742.1 Ų42.13%0.02721%0.205CC..EExtended strand (participates in β ladder)trans-145.9160.8170.274.2-88.4000112.7K44 R53 Q54 F55 H78 I80 F109K44-Y64 HydrophobicContact CD-CE2 4.25Å; R53-Y64 HydrophobicContact CG-CD2 4.48Å; Q54-Y64 CarbonylContact O-C 3.59Å; Q54-Y64 WeakPolarHBondContact O-CA 3.41Å; Q54-Y64 WeakPolarHBondContact O-CB 3.37Å; F55-Y64 VanDerWaalsContact CD1-CB 3.45Å; F55-Y64 HydrophobicContact CD1-CD1 4.42Å; F55-Y64 HydrophobicContact CD1-CG 4.15Å; F55-Y64 VanDerWaalsContact CE1-CB 3.5Å; F55-Y64 AromaticContact CE1-CD1 3.84Å; F55-Y64 HydrophobicContact CE1-CD1 3.84Å; F55-Y64 HydrophobicContact CE1-CD2 4.46Å; F55-Y64 AromaticContact CE1-CG 3.69Å; F55-Y64 HydrophobicContact CE1-CG 3.69Å; F55-Y64 HydrophobicContact CZ-CD1 4.4Å; F55-Y64 HydrophobicContact CZ-CD2 4.28Å; F55-Y64 AromaticContact CZ-CG 3.94Å; F55-Y64 HydrophobicContact CZ-CG 3.94Å; Y64-H78 HydrophobicContact CD1-CB 3.76Å; Y64-H78 HydrophobicContact CD2-CB 4.33Å; Y64-H78 AromaticContact CD2-CD2 3.93Å; Y64-H78 HydrophobicContact CE1-CB 3.34Å; Y64-H78 AromaticContact CE1-CG 3.92Å; Y64-H78 HydrophobicContact CE2-CB 3.95Å; Y64-H78 AromaticContact CE2-CD2 3.2Å; Y64-H78 WeakPolarHBondContact CE2-CD2 3.37Å; Y64-H78 AromaticContact CE2-CG 3.76Å; Y64-H78 HydrophobicContact CG-CB 4.23Å; Y64-H78 VanDerWaalsContact CZ-CB 3.43Å; Y64-H78 AromaticContact CZ-CD2 3.37Å; Y64-H78 AromaticContact CZ-CG 3.42Å; Y64-H78 VanDerWaalsContact CZ-CG 3.42Å; Y64-H78 PolarHBondContact N-O 2.77Å; Y64-H78 PolarHBondContact O-N 3.03Å; Y64-H78 PolarHBondContact OH-CD2 3.39Å; Y64-H78 VanDerWaalsContact OH-CG 3.31Å; Y64-I80 HydrophobicContact CD1-CD1 4.3Å; Y64-I80 HydrophobicContact CE1-CD1 3.8Å; Y64-F109 HydrophobicContact CD1-CZ 4.37Å; Y64-F109 HydrophobicContact CE1-CE1 4.21Å; Y64-F109 AromaticContact CE1-CZ 3.82Å; Y64-F109 HydrophobicContact CE1-CZ 3.82Å
65G97.8Very high97.3Very high0 Ų043.9 Ų43.90%022%0.215CC..EExtended strand (participates in β ladder)trans-158.9170.817900000113.5R53 Q54 N75R53-G65 WeakPolarHBondContact CA-O 3.24Å; R53-G65 WeakPolarHBondContact CB-O 3.25Å; R53-G65 VanDerWaalsContact CD-O 3.23Å; R53-G65 WeakPolarHBondContact CD-O 3.41Å; Q54-G65 PolarHBondContact N-O 3.06Å; Q54-G65 VanDerWaalsContact N-O 3.08Å; Q54-G65 PolarHBondContact O-N 3.44Å; G65-N75 CarbonylContact C-O 3.55Å; G65-N75 WeakPolarHBondContact CA-O 3.21Å
66N97.5Very high97.2Very high22 Ų2246.7 Ų46.712%0.11823%0.227CC..EExtended strand (participates in β ladder)trans-71.7142.5173.4-57.6-12.7000110.2R53 F74 N75 K76R53-N66 WeakPolarHBondContact CD-OD1 3.27Å; R53-N66 PolarHBondContact NE-OD1 3.41Å; R53-N66 PolarHBondContact NH1-OD1 3.2Å; R53-N66 PolarHBondContact NH2-OD1 2.92Å; N66-F74 WeakPolarHBondContact O-CA 3.41Å; N66-F74 WeakPolarHBondContact O-CB 3.2Å; N66-N75 VanDerWaalsContact CB-OD1 3.24Å; N66-N75 WeakPolarHBondContact CB-OD1 3.14Å; N66-N75 PolarHBondContact N-O 2.86Å; N66-N75 PolarHBondContact ND2-OD1 3.36Å; N66-N75 PolarHBondContact O-N 2.86Å; N66-N75 VanDerWaalsContact O-N 3.14Å; N66-K76 WeakPolarHBondContact ND2-CD 3.39Å
67I97.6Very high97.2Very high44 Ų4448 Ų4823%0.22623%0.234CC..EExtended strand (participates in β ladder)trans-85.4113.1171.8-56.9172.2000108.2V41 A52 Q54 A70 F74V41-I67 HydrophobicContact CB-CD1 4.5Å; V41-I67 HydrophobicContact CG1-CD1 3.92Å; V41-I67 HydrophobicContact CG2-CD1 3.79Å; A52-I67 HydrophobicContact CB-CD1 4.25Å; Q54-I67 HydrophobicContact CB-CD1 4.39Å; Q54-I67 HydrophobicContact CB-CG1 4Å; I67-A70 HydrophobicContact CG2-CB 4.45Å; I67-F74 HydrophobicContact CG1-CD1 4.27Å; I67-F74 HydrophobicContact CG1-CE1 4.17Å; I67-F74 HydrophobicContact CG2-CE1 4.28Å
68V97.1Very high97.2Very high55 Ų5551.1 Ų51.133%0.33325%0.248SC..EExtended strand (participates in β ladder)trans-93.9-50.1172.8-174.30000109.2K73 N75V68-K73 HydrophobicContact CB-CB 4.27Å; V68-K73 HydrophobicContact CB-CD 4.41Å; V68-K73 HydrophobicContact CB-CG 4.13Å; V68-K73 WeakPolarHBondContact CB-O 3.3Å; V68-K73 HydrophobicContact CG1-CD 4.23Å; V68-K73 HydrophobicContact CG1-CG 4.49Å; V68-K73 PolarHBondContact N-O 2.77Å; V68-N75 HydrophobicContact CG2-CB 4.18Å; V68-N75 WeakPolarHBondContact CG2-ND2 3.39Å
69I96.4Very high97.2Very high90 Ų9054.4 Ų54.446%0.46227%0.265SS..EExtended strand (participates in β ladder)trans-133.1120.6172.5-54.4173.7000106.6K71 R72 K73I69-K71 PolarHBondContact O-N 3.25Å; I69-R72 HydrophobicContact CB-CB 4.2Å; I69-R72 HydrophobicContact CG2-CB 3.92Å; I69-R72 HydrophobicContact CG2-CG 4.43Å; I69-R72 PolarHBondContact O-N 3.12Å; I69-K73 HydrophobicContact CB-CB 4Å; I69-K73 HydrophobicContact CD1-CB 4.26Å; I69-K73 HydrophobicContact CD1-CD 4.48Å; I69-K73 HydrophobicContact CG1-CB 4.16Å; I69-K73 PolarHBondContact N-O 2.81Å; I69-K73 PolarHBondContact O-N 3.09Å
70A93.5Very high97.2Very high74 Ų7453.8 Ų53.861%0.61226%0.262SS*.THydrogen-bonded Turntrans-49.5129-177.700000111.2I67 R72I67-A70 HydrophobicContact CG2-CB 4.45Å; A70-R72 PolarHBondContact O-N 3.05Å
71K91.3Very high97.2Very high186 Ų18655.2 Ų55.281%0.80927%0.273SS*.THydrogen-bonded Turntrans58.45-179.9-55.5-177.1177.5179.90116.7I69I69-K71 PolarHBondContact O-N 3.25Å
72R95.5Very high97.2Very high200 Ų20054.8 Ų54.876%0.75527%0.27SS*.THydrogen-bonded Turntrans-125.2-38.1-176.6-68.5-170.6-179.4-116.54.7114I69 A70I69-R72 HydrophobicContact CB-CB 4.2Å; I69-R72 HydrophobicContact CG2-CB 3.92Å; I69-R72 HydrophobicContact CG2-CG 4.43Å; I69-R72 PolarHBondContact O-N 3.12Å; A70-R72 PolarHBondContact O-N 3.05Å
73K97.8Very high97Very high114 Ų11455.9 Ų55.950%0.49628%0.276SS..EExtended strand (participates in β ladder)trans-144.1122.4-173.8-168.7174.1-178.4176.40111.9C21 V68 I69C21-K73 CarbonylContact O-C 3.58Å; C21-K73 WeakPolarHBondContact O-CA 3.47Å; V68-K73 HydrophobicContact CB-CB 4.27Å; V68-K73 HydrophobicContact CB-CD 4.41Å; V68-K73 HydrophobicContact CB-CG 4.13Å; V68-K73 WeakPolarHBondContact CB-O 3.3Å; V68-K73 HydrophobicContact CG1-CD 4.23Å; V68-K73 HydrophobicContact CG1-CG 4.49Å; V68-K73 PolarHBondContact N-O 2.77Å; I69-K73 HydrophobicContact CB-CB 4Å; I69-K73 HydrophobicContact CD1-CB 4.26Å; I69-K73 HydrophobicContact CD1-CD 4.48Å; I69-K73 HydrophobicContact CG1-CB 4.16Å; I69-K73 PolarHBondContact N-O 2.81Å; I69-K73 PolarHBondContact O-N 3.09Å
74F98.2Very high96.9Very high5 Ų557.4 Ų57.42%0.02229%0.285CS..EExtended strand (participates in β ladder)trans-122.3154.8175.3-50.1-47.9000110.2C21 F22 Q54 F56 N66 I67C21-F74 HydrophobicContact CB-CD2 3.35Å; C21-F74 HydrophobicContact CB-CE2 3.53Å; C21-F74 HydrophobicContact CB-CG 4.31Å; C21-F74 PolarHBondContact O-N 2.82Å; F22-F74 HydrophobicContact CD1-CB 3.78Å; F22-F74 HydrophobicContact CE1-CB 3.6Å; F22-F74 HydrophobicContact CE2-CB 4.45Å; F22-F74 HydrophobicContact CE2-CD2 4.5Å; F22-F74 HydrophobicContact CG-CB 4.29Å; F22-F74 HydrophobicContact CZ-CB 3.96Å; Q54-F74 HydrophobicContact CB-CD1 3.99Å; Q54-F74 HydrophobicContact CB-CD2 4.46Å; Q54-F74 HydrophobicContact CB-CE1 3.8Å; Q54-F74 HydrophobicContact CB-CE2 4.34Å; Q54-F74 HydrophobicContact CB-CG 4.33Å; Q54-F74 HydrophobicContact CB-CZ 3.99Å; Q54-F74 HydrophobicContact CG-CD1 4.48Å; Q54-F74 HydrophobicContact CG-CD2 4.26Å; Q54-F74 HydrophobicContact CG-CE1 4.02Å; Q54-F74 HydrophobicContact CG-CE2 3.81Å; Q54-F74 HydrophobicContact CG-CZ 3.66Å; F56-F74 HydrophobicContact CE2-CD2 4.08Å; F56-F74 HydrophobicContact CE2-CE2 4.25Å; F56-F74 AromaticContact CZ-CD2 3.81Å; F56-F74 HydrophobicContact CZ-CD2 3.81Å; F56-F74 AromaticContact CZ-CE2 3.57Å; F56-F74 HydrophobicContact CZ-CE2 3.57Å; F56-F74 HydrophobicContact CZ-CZ 4.48Å; N66-F74 WeakPolarHBondContact O-CA 3.41Å; N66-F74 WeakPolarHBondContact O-CB 3.2Å; I67-F74 HydrophobicContact CG1-CD1 4.27Å; I67-F74 HydrophobicContact CG1-CE1 4.17Å; I67-F74 HydrophobicContact CG2-CE1 4.28Å
75N97.8Very high96.9Very high51 Ų5157.6 Ų57.627%0.27329%0.287SS..EExtended strand (participates in β ladder)trans-144.6179.4172.573.516.7000111.2G65 N66 V68G65-N75 CarbonylContact C-O 3.55Å; G65-N75 WeakPolarHBondContact CA-O 3.21Å; N66-N75 VanDerWaalsContact CB-OD1 3.24Å; N66-N75 WeakPolarHBondContact CB-OD1 3.14Å; N66-N75 PolarHBondContact N-O 2.86Å; N66-N75 PolarHBondContact ND2-OD1 3.36Å; N66-N75 PolarHBondContact O-N 2.86Å; N66-N75 VanDerWaalsContact O-N 3.14Å; V68-N75 HydrophobicContact CG2-CB 4.18Å; V68-N75 WeakPolarHBondContact CG2-ND2 3.39Å
76K96.7Very high96.8Very high59 Ų5964 Ų6426%0.25731%0.312SS..EExtended strand (participates in β ladder)trans51.856.6-174.5-57.5-164.1-175.1175.60111N66 H78 D253N66-K76 WeakPolarHBondContact ND2-CD 3.39Å; K76-H78 PolarHBondContact O-CD2 2.66Å; K76-H78 PolarHBondContact O-N 2.96Å; K76-D253 HydrophobicContact CD-CB 4.35Å; K76-D253 VanDerWaalsContact CD-O 3.28Å; K76-D253 WeakPolarHBondContact CD-O 3.48Å; K76-D253 WeakPolarHBondContact CE-O 3.23Å; K76-D253 PolarHBondContact NZ-O 3.48Å
77Q98.3Very high96.9Very high29 Ų2963.9 Ų63.914%0.13631%0.311CS..EExtended strand (participates in β ladder)trans-62.7127.7180-168.6-16748.300109.9F22 Q27 V63 I79F22-Q77 HydrophobicContact CD1-CB 3.67Å; F22-Q77 HydrophobicContact CD1-CG 4.02Å; F22-Q77 HydrophobicContact CD2-CG 4.29Å; F22-Q77 HydrophobicContact CE1-CB 3.6Å; F22-Q77 HydrophobicContact CE1-CG 3.81Å; F22-Q77 HydrophobicContact CE2-CG 4.1Å; F22-Q77 HydrophobicContact CG-CB 4.28Å; F22-Q77 HydrophobicContact CG-CG 4.25Å; F22-Q77 HydrophobicContact CZ-CB 4.18Å; F22-Q77 HydrophobicContact CZ-CG 3.86Å; Q27-Q77 PolarHBondContact O-NE2 3.15Å; V63-Q77 HydrophobicContact CG1-CG 3.77Å; Q77-I79 HydrophobicContact CG-CG1 4.26Å
78H97.9Very high96.9Very high66 Ų6663.7 Ų63.731%0.30631%0.31SS..EExtended strand (participates in β ladder)trans-117.7129.6172.4-66.7-76.3000108.7V63 Y64 K76V63-H78 CarbonylContact C-O 3.55Å; V63-H78 WeakPolarHBondContact CA-O 3.47Å; Y64-H78 HydrophobicContact CD1-CB 3.76Å; Y64-H78 HydrophobicContact CD2-CB 4.33Å; Y64-H78 AromaticContact CD2-CD2 3.93Å; Y64-H78 HydrophobicContact CE1-CB 3.34Å; Y64-H78 AromaticContact CE1-CG 3.92Å; Y64-H78 HydrophobicContact CE2-CB 3.95Å; Y64-H78 AromaticContact CE2-CD2 3.2Å; Y64-H78 WeakPolarHBondContact CE2-CD2 3.37Å; Y64-H78 AromaticContact CE2-CG 3.76Å; Y64-H78 HydrophobicContact CG-CB 4.23Å; Y64-H78 VanDerWaalsContact CZ-CB 3.43Å; Y64-H78 AromaticContact CZ-CD2 3.37Å; Y64-H78 AromaticContact CZ-CG 3.42Å; Y64-H78 VanDerWaalsContact CZ-CG 3.42Å; Y64-H78 PolarHBondContact N-O 2.77Å; Y64-H78 PolarHBondContact O-N 3.03Å; Y64-H78 PolarHBondContact OH-CD2 3.39Å; Y64-H78 VanDerWaalsContact OH-CG 3.31Å; K76-H78 PolarHBondContact O-CD2 2.66Å; K76-H78 PolarHBondContact O-N 2.96Å
79I98.3Very high96.9Very high70 Ų7065.5 Ų65.536%0.35932%0.318SS..EExtended strand (participates in β ladder)trans-117123.5178.8-57.5175.3000107.9Q27 L29 I61 V63 Q77Q27-I79 HydrophobicContact CB-CD1 4.14Å; L29-I79 HydrophobicContact CD2-CD1 3.64Å; L29-I79 HydrophobicContact CD2-CG1 4.22Å; I61-I79 HydrophobicContact CB-CG2 4.07Å; I61-I79 HydrophobicContact CD1-CG2 3.83Å; I61-I79 HydrophobicContact CG2-CG2 4.06Å; V63-I79 HydrophobicContact CG1-CG1 4.4Å; V63-I79 HydrophobicContact CG2-CG1 4.13Å; V63-I79 HydrophobicContact CG2-CG2 4.42Å; Q77-I79 HydrophobicContact CG-CG1 4.26Å
80I98Very high97Very high15 Ų1563.1 Ų63.18%0.07731%0.306CS..EExtended strand (participates in β ladder)trans-119.8119.4-179-61170.3000108.4I61 L62 Y64 L82 V85 T104 F109I61-I80 CarbonylContact C-O 3.53Å; I61-I80 VanDerWaalsContact CA-O 3.3Å; I61-I80 WeakPolarHBondContact CA-O 3.43Å; L62-I80 HydrophobicContact CB-CB 4.38Å; L62-I80 PolarHBondContact N-O 3.42Å; L62-I80 PolarHBondContact O-N 2.91Å; Y64-I80 HydrophobicContact CD1-CD1 4.3Å; Y64-I80 HydrophobicContact CE1-CD1 3.8Å; I80-L82 PolarHBondContact O-N 2.92Å; I80-V85 HydrophobicContact CG2-CG2 3.48Å; I80-V85 VanDerWaalsContact CG2-CG2 3.48Å; I80-T104 HydrophobicContact CD1-CG2 4.25Å; I80-T104 HydrophobicContact CG2-CG2 3.7Å; I80-F109 HydrophobicContact CD1-CE1 4.16Å; I80-F109 HydrophobicContact CD1-CZ 4.18Å
81P97.4Very high97.1Very high62 Ų6267.7 Ų67.740%0.40332%0.315SS..EExtended strand (participates in β ladder)trans-62127170.7-21.533.7000111.4D83 T84P81-D83 VanDerWaalsContact C-N 3.28Å; P81-D83 WeakPolarHBondContact CB-OD1 3.32Å; P81-D83 PolarHBondContact O-N 3Å; P81-T84 HydrophobicContact CB-CG2 4.24Å; P81-T84 PolarHBondContact O-N 2.83Å; P81-T84 VanDerWaalsContact O-N 3.12Å; P81-T84 PolarHBondContact O-OG1 3Å
82L97.9Very high97.4Very high0 Ų062.1 Ų62.10%029%0.294CS..G310 helixtrans-66.9-27.9-175.4-76.2-179.1000113.1L57 F58 D60 L62 I80 T84 V85 I126 C129 V130 L133L57-L82 HydrophobicContact CD1-CD1 3.8Å; L57-L82 HydrophobicContact CD1-CD2 4.1Å; F58-L82 VanDerWaalsContact O-CD1 3.27Å; F58-L82 WeakPolarHBondContact O-CD1 3.48Å; D60-L82 WeakPolarHBondContact O-CB 3.15Å; D60-L82 PolarHBondContact O-N 2.83Å; L62-L82 HydrophobicContact CB-CD2 3.88Å; I80-L82 PolarHBondContact O-N 2.92Å; L82-T84 PolarHBondContact O-N 3Å; L82-V85 HydrophobicContact CD2-CB 4.45Å; L82-V85 HydrophobicContact CD2-CG2 4.16Å; L82-V85 WeakPolarHBondContact O-CB 3.4Å; L82-V85 PolarHBondContact O-N 3.08Å; L82-I126 HydrophobicContact CD2-CG2 4.31Å; L82-C129 HydrophobicContact CD1-CB 3.51Å; L82-V130 HydrophobicContact CB-CG2 4.08Å; L82-V130 HydrophobicContact CD2-CG2 4.35Å; L82-V130 WeakPolarHBondContact O-CG2 3.22Å; L82-L133 HydrophobicContact CB-CD2 4.1Å
83D95.5Very high97.3Very high25 Ų2560.1 Ų60.113%0.13429%0.293CS..G310 helixtrans-63.6-10.5175.461.5-17.8000113.2P81 L133 L134 K139P81-D83 VanDerWaalsContact C-N 3.28Å; P81-D83 WeakPolarHBondContact CB-OD1 3.32Å; P81-D83 PolarHBondContact O-N 3Å; D83-L133 HydrophobicContact CB-CD2 3.73Å; D83-L133 HydrophobicContact CB-CG 4.26Å; D83-L134 HydrophobicContact CB-CD2 3.93Å; D83-K139 WeakPolarHBondContact OD2-CD 2.99Å; D83-K139 IonicContact OD2-NZ 3.01Å; D83-K139 PolarHBondContact OD2-NZ 2.95Å
84T96.1Very high97Very high31 Ų3157.8 Ų57.819%0.1930%0.301CS..G310 helixtrans-103.3-2.2174.574.30000114.1P81 L82P81-T84 HydrophobicContact CB-CG2 4.24Å; P81-T84 PolarHBondContact O-N 2.83Å; P81-T84 VanDerWaalsContact O-N 3.12Å; P81-T84 PolarHBondContact O-OG1 3Å; L82-T84 PolarHBondContact O-N 3Å
85V97.9Very high96.6Very high11 Ų1166.5 Ų66.57%0.06734%0.342CS..  trans-93134.1-174.8174.40000110.9I80 L82 L87 I102 K103 T104 I126 V130I80-V85 HydrophobicContact CG2-CG2 3.48Å; I80-V85 VanDerWaalsContact CG2-CG2 3.48Å; L82-V85 HydrophobicContact CD2-CB 4.45Å; L82-V85 HydrophobicContact CD2-CG2 4.16Å; L82-V85 WeakPolarHBondContact O-CB 3.4Å; L82-V85 PolarHBondContact O-N 3.08Å; V85-L87 HydrophobicContact CG1-CD2 3.82Å; V85-I102 HydrophobicContact CG1-CG2 4.12Å; V85-K103 WeakPolarHBondContact CA-O 3.34Å; V85-T104 HydrophobicContact CG2-CG2 4.22Å; V85-I126 HydrophobicContact CG1-CG2 4.16Å; V85-V130 HydrophobicContact CB-CG2 4.37Å
86R97.1Very high96.4Very high136 Ų13667 Ų6751%0.51334%0.344SS..EExtended strand (participates in β ladder)trans-124.6138.6163.4175178.2167.5150.64.1109.9D88 K103R86-D88 IonicContact CZ-OD1 3.09Å; R86-D88 IonicContact NE-OD1 2.85Å; R86-D88 PolarHBondContact NE-OD1 2.92Å; R86-D88 IonicContact NH2-OD1 3.4Å; R86-D88 PolarHBondContact NH2-OD1 2.84Å; R86-K103 HydrophobicContact CB-CB 4.41Å; R86-K103 PolarHBondContact N-O 3.23Å; R86-K103 WeakPolarHBondContact O-CB 3.21Å; R86-K103 PolarHBondContact O-N 2.93Å
87L98.2Very high96.4Very high19 Ų1971 Ų7110%0.09936%0.358CS..EExtended strand (participates in β ladder)trans-101136.7173.5-55.2-169.8000111V85 L101 I102 M123 I126V85-L87 HydrophobicContact CG1-CD2 3.82Å; L87-L101 WeakPolarHBondContact CA-O 3.3Å; L87-I102 HydrophobicContact CD2-CB 4.45Å; L87-I102 HydrophobicContact CD2-CG1 3.87Å; L87-M123 HydrophobicContact CD1-CB 4.12Å; L87-M123 HydrophobicContact CD1-CG 4.13Å; L87-I126 HydrophobicContact CD1-CB 3.81Å; L87-I126 HydrophobicContact CD1-CD1 4.17Å; L87-I126 HydrophobicContact CD1-CG2 3.71Å; L87-I126 HydrophobicContact CD2-CD1 4.5Å; L87-I126 HydrophobicContact CD2-CG2 4.11Å; L87-I126 HydrophobicContact CG-CG2 4Å
88D97.9Very high96.4Very high39 Ų3970.7 Ų70.721%0.20936%0.357CS..EExtended strand (participates in β ladder)trans-124.9129.3167-65.2-23.5000108.1R86 W100 L101 K103R86-D88 IonicContact CZ-OD1 3.09Å; R86-D88 IonicContact NE-OD1 2.85Å; R86-D88 PolarHBondContact NE-OD1 2.92Å; R86-D88 IonicContact NH2-OD1 3.4Å; R86-D88 PolarHBondContact NH2-OD1 2.84Å; D88-W100 CarbonylContact O-C 3.54Å; D88-W100 WeakPolarHBondContact O-CA 3.35Å; D88-W100 WeakPolarHBondContact O-CB 3.5Å; D88-L101 HydrophobicContact CB-CB 4.24Å; D88-L101 HydrophobicContact CB-CD1 4.32Å; D88-L101 PolarHBondContact N-O 3Å; D88-L101 PolarHBondContact O-N 3.43Å; D88-K103 HydrophobicContact CB-CD 4.44Å; D88-K103 WeakPolarHBondContact OD2-CD 3.2Å; D88-K103 WeakPolarHBondContact OD2-CE 3.37Å; D88-K103 IonicContact OD2-NZ 2.77Å; D88-K103 PolarHBondContact OD2-NZ 3.48Å
89N98.1Very high96.5Very high94 Ų9467.5 Ų67.550%0.50334%0.342SS..EExtended strand (participates in β ladder)trans-63.4141.4177.9177.771.4000111.3K119 M123N89-K119 WeakPolarHBondContact OD1-CE 3.35Å; N89-K119 PolarHBondContact OD1-NZ 3.43Å; N89-M123 HydrophobicContact CB-CE 4.24Å
90L97.7Very high96.5Very high40 Ų4064.2 Ų64.221%0.20933%0.325CS..  trans-106.7138.9165.5-64173.4000109.9G99 L101 A110 K119L90-G99 WeakPolarHBondContact CB-O 3.47Å; L90-G99 PolarHBondContact N-O 2.72Å; L90-G99 VanDerWaalsContact N-O 3.16Å; L90-L101 HydrophobicContact CD1-CD2 3.89Å; L90-L101 HydrophobicContact CD1-CG 4.14Å; L90-L101 HydrophobicContact CD2-CD1 4.15Å; L90-L101 HydrophobicContact CD2-CD2 4.17Å; L90-L101 HydrophobicContact CD2-CG 3.82Å; L90-L101 HydrophobicContact CG-CD2 4.3Å; L90-L101 HydrophobicContact CG-CG 4.01Å; L90-A110 HydrophobicContact CD1-CB 3.75Å; L90-K119 PolarHBondContact O-NZ 3.01Å
91E96.5Very high96.5Very high170 Ų17064.7 Ų64.779%0.79433%0.328SS*.  trans-72.5152.3170.5-64.6-179.518000109.9
92D97Very high96.6Very high69 Ų6961.8 Ų61.837%0.36931%0.309SS..  trans-72.5129.6177.2-76.81.8000109.3R97 N98D92-R97 HydrophobicContact CB-CB 4.41Å; D92-R97 HydrophobicContact CB-CG 4.1Å; D92-R97 WeakPolarHBondContact OD1-CA 3.38Å; D92-R97 IonicContact OD2-CZ 3.62Å; D92-R97 IonicContact OD2-NE 3.03Å; D92-R97 PolarHBondContact OD2-NE 3.18Å; D92-R97 IonicContact OD2-NH2 2.78Å; D92-R97 PolarHBondContact OD2-NH2 2.96Å; D92-N98 PolarHBondContact OD1-N 3.46Å
93E92.5Very high96.6Very high158 Ų15864.1 Ų64.174%0.73832%0.319SS*.BIsolated β-bridgetrans-136.4114177.3-172.3179175.900110.4E95 L96E93-E95 PolarHBondContact O-N 3.35Å; E93-L96 PolarHBondContact N-O 3.37Å; E93-L96 WeakPolarHBondContact O-CA 3.37Å; E93-L96 WeakPolarHBondContact O-CB 3.43Å; E93-L96 PolarHBondContact O-N 2.76Å
94G91.7Very high96.7Very high65 Ų6563 Ų6367%0.6731%0.313SS*.THydrogen-bonded Turntrans54.3-124.1-176.400000112.1L96 R97G94-L96 VanDerWaalsContact C-N 3.31Å; G94-R97 WeakPolarHBondContact O-CG 3.29Å
95E90.7Very high96.7Very high188 Ų18862.3 Ų62.388%0.87931%0.309SS*.THydrogen-bonded Turntrans-77.4-15.6177.3-59.7-56.2132.800113.4E93 R97E93-E95 PolarHBondContact O-N 3.35Å; E95-R97 PolarHBondContact O-N 2.97Å; E95-R97 VanDerWaalsContact O-N 3.08Å
96L92.9Very high96.5Very high60 Ų6065.7 Ų65.731%0.31433%0.33SS..BIsolated β-bridgetrans-84.684.3-179.7-67.5-178.1000109.7I45 E93 G94 Y112I45-L96 HydrophobicContact CD1-CD2 4.05Å; E93-L96 PolarHBondContact N-O 3.37Å; E93-L96 WeakPolarHBondContact O-CA 3.37Å; E93-L96 WeakPolarHBondContact O-CB 3.43Å; E93-L96 PolarHBondContact O-N 2.76Å; G94-L96 VanDerWaalsContact C-N 3.31Å; L96-Y112 HydrophobicContact CB-CD1 4.28Å; L96-Y112 HydrophobicContact CB-CE1 3.53Å; L96-Y112 HydrophobicContact CD2-CE1 4.26Å; L96-Y112 HydrophobicContact CD2-CE2 4.39Å; L96-Y112 HydrophobicContact CG-CE1 4.39Å
97R97.5Very high96.5Very high143 Ų14362.6 Ų62.654%0.5432%0.32SS..  trans-116.8151.3-176.7-56.4-167.964.4-173.41.1112.7D92 G94 E95 Y112D92-R97 HydrophobicContact CB-CB 4.41Å; D92-R97 HydrophobicContact CB-CG 4.1Å; D92-R97 WeakPolarHBondContact OD1-CA 3.38Å; D92-R97 IonicContact OD2-CZ 3.62Å; D92-R97 IonicContact OD2-NE 3.03Å; D92-R97 PolarHBondContact OD2-NE 3.18Å; D92-R97 IonicContact OD2-NH2 2.78Å; D92-R97 PolarHBondContact OD2-NH2 2.96Å; G94-R97 WeakPolarHBondContact O-CG 3.29Å; E95-R97 PolarHBondContact O-N 2.97Å; E95-R97 VanDerWaalsContact O-N 3.08Å; R97-Y112 WeakPolarHBondContact O-CD1 3.44Å
98N98.5Very high96.4Very high23 Ų2362.1 Ų62.112%0.12332%0.318CS..SBendtrans63.340.6-178.3-38.9-61.6000112.6D92 A113 S116 K119D92-N98 PolarHBondContact OD1-N 3.46Å; N98-A113 HydrophobicContact CB-CB 4.44Å; N98-A113 PolarHBondContact O-N 3.05Å; N98-A113 VanDerWaalsContact O-N 3.12Å; N98-S116 VanDerWaalsContact OD1-CA 3.28Å; N98-S116 WeakPolarHBondContact OD1-CA 3.31Å; N98-S116 WeakPolarHBondContact OD1-CB 3.47Å; N98-S116 PolarHBondContact OD1-N 3Å; N98-K119 VanDerWaalsContact C-CD 3.41Å; N98-K119 HydrophobicContact CB-CB 4.02Å; N98-K119 HydrophobicContact CB-CD 4.1Å
99G98.4Very high96.4Very high0 Ų060.6 Ų60.60%031%0.31CS..EExtended strand (participates in β ladder)trans-93.4155.1179.900000115.4L90 V111 K119L90-G99 WeakPolarHBondContact CB-O 3.47Å; L90-G99 PolarHBondContact N-O 2.72Å; L90-G99 VanDerWaalsContact N-O 3.16Å; G99-V111 CarbonylContact C-O 3.56Å; G99-V111 VanDerWaalsContact CA-O 3.22Å; G99-V111 WeakPolarHBondContact CA-O 3.33Å; G99-K119 WeakPolarHBondContact O-CE 3.45Å; G99-K119 PolarHBondContact O-NZ 3.48Å
100W98.7Very high96.4Very high0 Ų056.6 Ų56.60%029%0.29CS..EExtended strand (participates in β ladder)trans-151.6162.6162.969.398.8000110.9L42 D88 A110 V111 A113 K119 W122 M123L42-W100 HydrophobicContact CD1-CH2 3.69Å; L42-W100 HydrophobicContact CD1-CZ2 3.69Å; L42-W100 HydrophobicContact CD2-CH2 3.72Å; L42-W100 HydrophobicContact CD2-CZ3 4.47Å; L42-W100 HydrophobicContact CG-CH2 4.36Å; D88-W100 CarbonylContact O-C 3.54Å; D88-W100 WeakPolarHBondContact O-CA 3.35Å; D88-W100 WeakPolarHBondContact O-CB 3.5Å; W100-A110 WeakPolarHBondContact O-CA 3.48Å; W100-V111 HydrophobicContact CD2-CG2 3.65Å; W100-V111 HydrophobicContact CE3-CG2 4.13Å; W100-V111 HydrophobicContact CG-CG2 4.17Å; W100-V111 HydrophobicContact CH2-CG2 3.95Å; W100-V111 HydrophobicContact CZ2-CG2 3.42Å; W100-V111 VanDerWaalsContact CZ2-CG2 3.42Å; W100-V111 HydrophobicContact CZ3-CG2 4.26Å; W100-V111 PolarHBondContact N-O 2.93Å; W100-V111 PolarHBondContact O-N 3.38Å; W100-A113 HydrophobicContact CH2-CB 4.31Å; W100-A113 HydrophobicContact CZ3-CB 3.92Å; W100-K119 HydrophobicContact CE3-CB 4.2Å; W100-K119 HydrophobicContact CE3-CD 4.27Å; W100-K119 HydrophobicContact CE3-CG 3.83Å; W100-K119 HydrophobicContact CZ3-CB 3.91Å; W100-K119 HydrophobicContact CZ3-CG 4.06Å; W100-W122 HydrophobicContact CH2-CB 3.68Å; W100-W122 AromaticContact CH2-CG 3.95Å; W100-W122 HydrophobicContact CH2-CG 3.95Å; W100-W122 HydrophobicContact CZ2-CB 3.65Å; W100-W122 HydrophobicContact CZ2-CG 4.12Å; W100-M123 HydrophobicContact CB-CE 4.12Å; W100-M123 HydrophobicContact CB-CG 4.44Å; W100-M123 HydrophobicContact CB-SD 3.89Å; W100-M123 HydrophobicContact CD2-CG 4Å; W100-M123 HydrophobicContact CD2-SD 4.35Å; W100-M123 HydrophobicContact CE3-CG 4.46Å; W100-M123 HydrophobicContact CG-CG 4Å; W100-M123 HydrophobicContact CG-SD 4.08Å
101L98.3Very high96.4Very high26 Ų2654.7 Ų54.714%0.13628%0.28CS..EExtended strand (participates in β ladder)trans-91.9133.8173-62.2177.8000110.4L87 D88 L90 K103 A110 V148L87-L101 WeakPolarHBondContact CA-O 3.3Å; D88-L101 HydrophobicContact CB-CB 4.24Å; D88-L101 HydrophobicContact CB-CD1 4.32Å; D88-L101 PolarHBondContact N-O 3Å; D88-L101 PolarHBondContact O-N 3.43Å; L90-L101 HydrophobicContact CD1-CD2 3.89Å; L90-L101 HydrophobicContact CD1-CG 4.14Å; L90-L101 HydrophobicContact CD2-CD1 4.15Å; L90-L101 HydrophobicContact CD2-CD2 4.17Å; L90-L101 HydrophobicContact CD2-CG 3.82Å; L90-L101 HydrophobicContact CG-CD2 4.3Å; L90-L101 HydrophobicContact CG-CG 4.01Å; L101-K103 HydrophobicContact CB-CD 4.46Å; L101-K103 HydrophobicContact CB-CG 4.15Å; L101-A110 HydrophobicContact CD2-CB 3.74Å; L101-V148 HydrophobicContact CD1-CG2 4.07Å; L101-V148 HydrophobicContact CD2-CG1 4.11Å; L101-V148 HydrophobicContact CD2-CG2 3.84Å; L101-V148 HydrophobicContact CG-CG2 4.47Å
102I98.5Very high96.5Very high1 Ų148 Ų481%0.00525%0.248CC..EExtended strand (participates in β ladder)trans-100.5112161.8-63.2169.7000106.3F55 L62 V85 L87 T104 S108 F109 V111F55-I102 HydrophobicContact CE1-CD1 4.3Å; L62-I102 HydrophobicContact CD2-CD1 3.89Å; L62-I102 HydrophobicContact CD2-CG2 4.42Å; V85-I102 HydrophobicContact CG1-CG2 4.12Å; L87-I102 HydrophobicContact CD2-CB 4.45Å; L87-I102 HydrophobicContact CD2-CG1 3.87Å; I102-T104 HydrophobicContact CG2-CG2 4.18Å; I102-S108 CarbonylContact O-C 3.58Å; I102-S108 VanDerWaalsContact O-CA 3.24Å; I102-S108 WeakPolarHBondContact O-CA 3.46Å; I102-F109 HydrophobicContact CB-CE2 4.15Å; I102-F109 HydrophobicContact CB-CZ 4.21Å; I102-F109 HydrophobicContact CD1-CE2 3.84Å; I102-F109 HydrophobicContact CD1-CZ 4.23Å; I102-F109 HydrophobicContact CG1-CE2 4.5Å; I102-F109 HydrophobicContact CG2-CE1 4.49Å; I102-F109 HydrophobicContact CG2-CZ 4.17Å; I102-F109 PolarHBondContact N-O 3.39Å; I102-F109 PolarHBondContact O-N 3.34Å; I102-V111 HydrophobicContact CD1-CG1 4.1Å; I102-V111 HydrophobicContact CD1-CG2 3.81Å; I102-V111 HydrophobicContact CG1-CG2 4.16Å
103K98.2Very high96.6Very high49 Ų4945 Ų4521%0.21323%0.233CC..EExtended strand (participates in β ladder)trans-105131.3-178.8-62.3172.382.61780109.5V85 R86 D88 L101 S108 H145V85-K103 WeakPolarHBondContact CA-O 3.34Å; R86-K103 HydrophobicContact CB-CB 4.41Å; R86-K103 PolarHBondContact N-O 3.23Å; R86-K103 WeakPolarHBondContact O-CB 3.21Å; R86-K103 PolarHBondContact O-N 2.93Å; D88-K103 HydrophobicContact CB-CD 4.44Å; D88-K103 WeakPolarHBondContact OD2-CD 3.2Å; D88-K103 WeakPolarHBondContact OD2-CE 3.37Å; D88-K103 IonicContact OD2-NZ 2.77Å; D88-K103 PolarHBondContact OD2-NZ 3.48Å; L101-K103 HydrophobicContact CB-CD 4.46Å; L101-K103 HydrophobicContact CB-CG 4.15Å; K103-S108 WeakPolarHBondContact CA-OG 3.2Å; K103-H145 HydrophobicContact CB-CB 4.17Å
104T97.5Very high96.8Very high1 Ų141.5 Ų41.51%0.00623%0.231CC..  trans-140.3164.1178.4790000110I80 V85 I102 T106 K107 S108 H145 A146I80-T104 HydrophobicContact CD1-CG2 4.25Å; I80-T104 HydrophobicContact CG2-CG2 3.7Å; V85-T104 HydrophobicContact CG2-CG2 4.22Å; I102-T104 HydrophobicContact CG2-CG2 4.18Å; T104-T106 PolarHBondContact O-N 3.02Å; T104-T106 PolarHBondContact OG1-N 2.71Å; T104-T106 PolarHBondContact OG1-OG1 3.12Å; T104-K107 VanDerWaalsContact OG1-C 3.28Å; T104-K107 PolarHBondContact OG1-N 3.01Å; T104-K107 PolarHBondContact OG1-O 2.95Å; T104-S108 PolarHBondContact N-OG 3.47Å; T104-S108 PolarHBondContact O-OG 2.95Å; T104-H145 CarbonylContact O-C 3.54Å; T104-H145 WeakPolarHBondContact O-CA 3.31Å; T104-A146 PolarHBondContact O-N 3.45Å
105P96Very high97.1Very high17 Ų1741.3 Ų41.311%0.1122%0.217CC..SBendtrans-63.1-30178-25.237.2000113.7T142 H195 Q196P105-T142 HydrophobicContact CG-CG2 3.69Å; P105-H195 HydrophobicContact CB-CB 3.9Å; P105-Q196 WeakPolarHBondContact O-CG 3.5Å
106T95.3Very high97.5Very high82 Ų8235.5 Ų35.550%0.50320%0.197SC..SBendtrans-95-43.2-173.954.40000112.4T104 H195T104-T106 PolarHBondContact O-N 3.02Å; T104-T106 PolarHBondContact OG1-N 2.71Å; T104-T106 PolarHBondContact OG1-OG1 3.12Å; T106-H195 WeakPolarHBondContact CG2-O 3.35Å
107K95.3Very high97.7Very high71 Ų7135.6 Ų35.631%0.30920%0.2SC..  trans-156123.8-176.3-168.6174.3-174.7172.50111.7T104 F109 D254T104-K107 VanDerWaalsContact OG1-C 3.28Å; T104-K107 PolarHBondContact OG1-N 3.01Å; T104-K107 PolarHBondContact OG1-O 2.95Å; K107-F109 HydrophobicContact CG-CD1 4.31Å; K107-D254 IonicContact NZ-OD2 3.51Å
108S97.3Very high97.8Very high8 Ų832.2 Ų32.26%0.05619%0.19CC..BIsolated β-bridgetrans-108143.2174-56.90000110.5I102 K103 T104 A146I102-S108 CarbonylContact O-C 3.58Å; I102-S108 VanDerWaalsContact O-CA 3.24Å; I102-S108 WeakPolarHBondContact O-CA 3.46Å; K103-S108 WeakPolarHBondContact CA-OG 3.2Å; T104-S108 PolarHBondContact N-OG 3.47Å; T104-S108 PolarHBondContact O-OG 2.95Å; S108-A146 WeakPolarHBondContact CB-O 3.34Å; S108-A146 PolarHBondContact OG-O 2.7Å
109F97.4Very high97.8Very high7 Ų732.2 Ų32.23%0.03119%0.189CC..EExtended strand (participates in β ladder)trans-156.6154.3-177.352.4-89.2000112.2K44 F55 Y64 I80 I102 K107 V111K44-F109 HydrophobicContact CD-CD2 3.94Å; K44-F109 HydrophobicContact CD-CE2 4.19Å; K44-F109 HydrophobicContact CD-CG 4.35Å; K44-F109 HydrophobicContact CG-CD2 3.84Å; K44-F109 HydrophobicContact CG-CE2 4.39Å; K44-F109 HydrophobicContact CG-CG 4.43Å; F55-F109 HydrophobicContact CE1-CE2 4.18Å; F55-F109 HydrophobicContact CE1-CZ 4.47Å; F55-F109 HydrophobicContact CZ-CE2 4.06Å; Y64-F109 HydrophobicContact CD1-CZ 4.37Å; Y64-F109 HydrophobicContact CE1-CE1 4.21Å; Y64-F109 AromaticContact CE1-CZ 3.82Å; Y64-F109 HydrophobicContact CE1-CZ 3.82Å; I80-F109 HydrophobicContact CD1-CE1 4.16Å; I80-F109 HydrophobicContact CD1-CZ 4.18Å; I102-F109 HydrophobicContact CB-CE2 4.15Å; I102-F109 HydrophobicContact CB-CZ 4.21Å; I102-F109 HydrophobicContact CD1-CE2 3.84Å; I102-F109 HydrophobicContact CD1-CZ 4.23Å; I102-F109 HydrophobicContact CG1-CE2 4.5Å; I102-F109 HydrophobicContact CG2-CE1 4.49Å; I102-F109 HydrophobicContact CG2-CZ 4.17Å; I102-F109 PolarHBondContact N-O 3.39Å; I102-F109 PolarHBondContact O-N 3.34Å; K107-F109 HydrophobicContact CG-CD1 4.31Å; F109-V111 HydrophobicContact CD2-CG1 3.69Å; F109-V111 HydrophobicContact CE2-CG1 3.65Å
110A97.9Very high97.8Very high10 Ų1039 Ų398%0.08322%0.215CC..EExtended strand (participates in β ladder)trans-84.8142.2171.400000111I45 L90 W100 L101 Y112I45-A110 HydrophobicContact CB-CB 4.13Å; I45-A110 HydrophobicContact CG1-CB 3.84Å; I45-A110 PolarHBondContact N-O 2.94Å; L90-A110 HydrophobicContact CD1-CB 3.75Å; W100-A110 WeakPolarHBondContact O-CA 3.48Å; L101-A110 HydrophobicContact CD2-CB 3.74Å; A110-Y112 HydrophobicContact CB-CE2 3.87Å
111V98.4Very high97.8Very high0 Ų043.8 Ų43.80%024%0.237CC..EExtended strand (participates in β ladder)trans-130151169.8-660000110L42 V43 K44 F55 G99 W100 I102 F109L42-V111 HydrophobicContact CB-CB 4.31Å; L42-V111 HydrophobicContact CD1-CB 4.28Å; L42-V111 HydrophobicContact CD1-CG2 4.21Å; V43-V111 CarbonylContact O-C 3.36Å; V43-V111 VanDerWaalsContact O-CA 3.26Å; V43-V111 WeakPolarHBondContact O-CA 3.42Å; K44-V111 HydrophobicContact CB-CG1 4.34Å; K44-V111 HydrophobicContact CG-CG1 4.44Å; F55-V111 HydrophobicContact CE1-CG1 4.44Å; F55-V111 HydrophobicContact CE2-CG1 4.27Å; F55-V111 HydrophobicContact CZ-CG1 3.74Å; G99-V111 CarbonylContact C-O 3.56Å; G99-V111 VanDerWaalsContact CA-O 3.22Å; G99-V111 WeakPolarHBondContact CA-O 3.33Å; W100-V111 HydrophobicContact CD2-CG2 3.65Å; W100-V111 HydrophobicContact CE3-CG2 4.13Å; W100-V111 HydrophobicContact CG-CG2 4.17Å; W100-V111 HydrophobicContact CH2-CG2 3.95Å; W100-V111 HydrophobicContact CZ2-CG2 3.42Å; W100-V111 VanDerWaalsContact CZ2-CG2 3.42Å; W100-V111 HydrophobicContact CZ3-CG2 4.26Å; W100-V111 PolarHBondContact N-O 2.93Å; W100-V111 PolarHBondContact O-N 3.38Å; I102-V111 HydrophobicContact CD1-CG1 4.1Å; I102-V111 HydrophobicContact CD1-CG2 3.81Å; I102-V111 HydrophobicContact CG1-CG2 4.16Å; F109-V111 HydrophobicContact CD2-CG1 3.69Å; F109-V111 HydrophobicContact CE2-CG1 3.65Å
112Y98.5Very high97.8Very high29 Ų2943.9 Ų43.911%0.11424%0.236CC..EExtended strand (participates in β ladder)trans-130.4132.5-178.8-65.8-102.1000109.3V43 I45 L96 R97 A110V43-Y112 PolarHBondContact N-O 2.88Å; V43-Y112 PolarHBondContact O-N 3.46Å; I45-Y112 HydrophobicContact CD1-CD2 3.75Å; I45-Y112 HydrophobicContact CD1-CE2 3.6Å; I45-Y112 HydrophobicContact CG1-CD2 3.75Å; I45-Y112 HydrophobicContact CG1-CE2 3.31Å; L96-Y112 HydrophobicContact CB-CD1 4.28Å; L96-Y112 HydrophobicContact CB-CE1 3.53Å; L96-Y112 HydrophobicContact CD2-CE1 4.26Å; L96-Y112 HydrophobicContact CD2-CE2 4.39Å; L96-Y112 HydrophobicContact CG-CE1 4.39Å; R97-Y112 WeakPolarHBondContact O-CD1 3.44Å; A110-Y112 HydrophobicContact CB-CE2 3.87Å
113A98.6Very high97.8Very high8 Ų845.2 Ų45.27%0.06624%0.242CC..  trans-91.7161.4173.200000111.1L42 N98 W100 T115 E118 K119L42-A113 HydrophobicContact CD2-CB 3.87Å; N98-A113 HydrophobicContact CB-CB 4.44Å; N98-A113 PolarHBondContact O-N 3.05Å; N98-A113 VanDerWaalsContact O-N 3.12Å; W100-A113 HydrophobicContact CH2-CB 4.31Å; W100-A113 HydrophobicContact CZ3-CB 3.92Å; A113-T115 VanDerWaalsContact C-N 3.31Å; A113-E118 HydrophobicContact CB-CB 3.74Å; A113-K119 HydrophobicContact CB-CB 4.12Å
114A97.6Very high97.8Very high83 Ų8347.4 Ų47.469%0.68626%0.255SS*.SBendtrans-72.3-30.7178.700000111.4E118A114-E118 WeakPolarHBondContact CA-OE2 3.43Å; A114-E118 VanDerWaalsContact CB-OE2 3.31Å; A114-E118 WeakPolarHBondContact CB-OE2 3.06Å; A114-E118 PolarHBondContact N-OE2 3.41Å
115T97.9Very high97.8Very high62 Ų6250.9 Ų50.938%0.3827%0.272SS..SBendtrans-129.9159.5179.572.90000113.1A113 T117 E118 K119A113-T115 VanDerWaalsContact C-N 3.31Å; T115-T117 VanDerWaalsContact C-N 3.26Å; T115-T117 PolarHBondContact O-N 3.03Å; T115-E118 PolarHBondContact N-OE2 2.93Å; T115-E118 VanDerWaalsContact N-OE2 3.17Å; T115-E118 PolarHBondContact O-N 2.97Å; T115-E118 WeakPolarHBondContact OG1-CG 3.34Å; T115-E118 PolarHBondContact OG1-N 3.33Å; T115-E118 VanDerWaalsContact OG1-N 3.11Å; T115-K119 PolarHBondContact O-N 2.91Å; T115-K119 VanDerWaalsContact O-N 3.08Å
116S98.2Very high97.9Very high65 Ų6550.1 Ų50.146%0.45527%0.267SS..Hα-helixtrans-66.2-30.3175.262.80000112.5N98 R120N98-S116 VanDerWaalsContact OD1-CA 3.28Å; N98-S116 WeakPolarHBondContact OD1-CA 3.31Å; N98-S116 WeakPolarHBondContact OD1-CB 3.47Å; N98-S116 PolarHBondContact OD1-N 3Å; S116-R120 WeakPolarHBondContact O-CB 3.45Å; S116-R120 PolarHBondContact O-N 3.49Å
117T98.5Very high98.1Very high63 Ų6349.4 Ų49.439%0.38726%0.26SS..Hα-helixtrans-65.7-49.6173.5-59.90000110.7T115 K119 R120 E121T115-T117 VanDerWaalsContact C-N 3.26Å; T115-T117 PolarHBondContact O-N 3.03Å; T117-K119 PolarHBondContact O-N 3.41Å; T117-R120 WeakPolarHBondContact O-CB 3.4Å; T117-R120 PolarHBondContact O-N 3.24Å; T117-R120 VanDerWaalsContact O-N 3.11Å; T117-E121 HydrophobicContact CG2-CG 4.43Å; T117-E121 WeakPolarHBondContact O-CG 3.33Å; T117-E121 PolarHBondContact O-N 2.91Å
118E98.4Very high98.2Very high71 Ų7151.5 Ų51.533%0.33227%0.265SS..Hα-helixtrans-58.1-46.7176.6-76174.5163.300111.7A113 A114 T115 R120 E121 W122A113-E118 HydrophobicContact CB-CB 3.74Å; A114-E118 WeakPolarHBondContact CA-OE2 3.43Å; A114-E118 VanDerWaalsContact CB-OE2 3.31Å; A114-E118 WeakPolarHBondContact CB-OE2 3.06Å; A114-E118 PolarHBondContact N-OE2 3.41Å; T115-E118 PolarHBondContact N-OE2 2.93Å; T115-E118 VanDerWaalsContact N-OE2 3.17Å; T115-E118 PolarHBondContact O-N 2.97Å; T115-E118 WeakPolarHBondContact OG1-CG 3.34Å; T115-E118 PolarHBondContact OG1-N 3.33Å; T115-E118 VanDerWaalsContact OG1-N 3.11Å; E118-R120 VanDerWaalsContact C-N 3.3Å; E118-R120 PolarHBondContact O-N 2.92Å; E118-E121 PolarHBondContact O-N 3.42Å; E118-W122 WeakPolarHBondContact O-CB 3.33Å; E118-W122 PolarHBondContact O-N 2.91Å
119K98.5Very high98.2Very high24 Ų2451.2 Ų51.210%0.10426%0.264CS..Hα-helixtrans-52.5-50.6174.1162.7172172.2174.30111N89 L90 N98 G99 W100 A113 T115 T117 E121 W122 M123N89-K119 WeakPolarHBondContact OD1-CE 3.35Å; N89-K119 PolarHBondContact OD1-NZ 3.43Å; L90-K119 PolarHBondContact O-NZ 3.01Å; N98-K119 VanDerWaalsContact C-CD 3.41Å; N98-K119 HydrophobicContact CB-CB 4.02Å; N98-K119 HydrophobicContact CB-CD 4.1Å; G99-K119 WeakPolarHBondContact O-CE 3.45Å; G99-K119 PolarHBondContact O-NZ 3.48Å; W100-K119 HydrophobicContact CE3-CB 4.2Å; W100-K119 HydrophobicContact CE3-CD 4.27Å; W100-K119 HydrophobicContact CE3-CG 3.83Å; W100-K119 HydrophobicContact CZ3-CB 3.91Å; W100-K119 HydrophobicContact CZ3-CG 4.06Å; A113-K119 HydrophobicContact CB-CB 4.12Å; T115-K119 PolarHBondContact O-N 2.91Å; T115-K119 VanDerWaalsContact O-N 3.08Å; T117-K119 PolarHBondContact O-N 3.41Å; K119-E121 PolarHBondContact O-N 3.28Å; K119-W122 PolarHBondContact O-N 3.46Å; K119-M123 HydrophobicContact CD-SD 4.41Å; K119-M123 HydrophobicContact CG-CG 4.48Å; K119-M123 HydrophobicContact CG-SD 3.85Å; K119-M123 VanDerWaalsContact O-CG 3.29Å; K119-M123 WeakPolarHBondContact O-CG 3.48Å; K119-M123 PolarHBondContact O-N 3.36Å
120R98.4Very high98.2Very high141 Ų14151.4 Ų51.453%0.53227%0.265SS..Hα-helixtrans-60.8-45.4-177.4-163.7-167.8-48.5142.110.9111.4S116 T117 E118 M123 I124S116-R120 WeakPolarHBondContact O-CB 3.45Å; S116-R120 PolarHBondContact O-N 3.49Å; T117-R120 WeakPolarHBondContact O-CB 3.4Å; T117-R120 PolarHBondContact O-N 3.24Å; T117-R120 VanDerWaalsContact O-N 3.11Å; E118-R120 VanDerWaalsContact C-N 3.3Å; E118-R120 PolarHBondContact O-N 2.92Å; R120-M123 PolarHBondContact O-N 2.89Å; R120-I124 HydrophobicContact CG-CD1 3.85Å; R120-I124 WeakPolarHBondContact O-CB 3.39Å; R120-I124 VanDerWaalsContact O-CG1 3.23Å; R120-I124 WeakPolarHBondContact O-CG1 3.23Å; R120-I124 PolarHBondContact O-N 2.74Å
121E98.4Very high98.2Very high102 Ų10255.9 Ų55.948%0.47729%0.288SS..Hα-helixtrans-65.5-44.6179.9-71.4178.517600112.1T117 E118 K119 M123 I124 H125T117-E121 HydrophobicContact CG2-CG 4.43Å; T117-E121 WeakPolarHBondContact O-CG 3.33Å; T117-E121 PolarHBondContact O-N 2.91Å; E118-E121 PolarHBondContact O-N 3.42Å; K119-E121 PolarHBondContact O-N 3.28Å; E121-M123 PolarHBondContact O-N 2.67Å; E121-I124 PolarHBondContact O-N 3.46Å; E121-H125 VanDerWaalsContact O-CB 3.31Å; E121-H125 WeakPolarHBondContact O-CB 3.38Å; E121-H125 PolarHBondContact O-N 3.41Å; E121-H125 PolarHBondContact O-ND1 3.36Å
122W98.7Very high98.1Very high27 Ų2758.2 Ų58.210%0.10230%0.299CS..Hα-helixtrans-57.7-50.3174.9-86.4107.1000111.7L42 F55 L57 L62 W100 E118 K119 H125 I126L42-W122 HydrophobicContact CD1-CD2 4.3Å; F55-W122 HydrophobicContact CB-CH2 3.71Å; F55-W122 HydrophobicContact CB-CZ2 4.2Å; F55-W122 HydrophobicContact CB-CZ3 4.27Å; L57-W122 HydrophobicContact CB-CH2 4.44Å; L57-W122 HydrophobicContact CB-CZ3 3.78Å; L62-W122 HydrophobicContact CD1-CZ3 4.26Å; W100-W122 HydrophobicContact CH2-CB 3.68Å; W100-W122 AromaticContact CH2-CG 3.95Å; W100-W122 HydrophobicContact CH2-CG 3.95Å; W100-W122 HydrophobicContact CZ2-CB 3.65Å; W100-W122 HydrophobicContact CZ2-CG 4.12Å; E118-W122 WeakPolarHBondContact O-CB 3.33Å; E118-W122 PolarHBondContact O-N 2.91Å; K119-W122 PolarHBondContact O-N 3.46Å; W122-H125 PolarHBondContact O-N 3.08Å; W122-I126 HydrophobicContact CE3-CD1 4.08Å; W122-I126 HydrophobicContact CE3-CG1 4.43Å; W122-I126 WeakPolarHBondContact O-CB 3.24Å; W122-I126 WeakPolarHBondContact O-CD1 3.29Å; W122-I126 WeakPolarHBondContact O-CG1 3.46Å; W122-I126 PolarHBondContact O-N 3.11Å
123M98.6Very high97.9Very high29 Ų2958.7 Ų58.714%0.14330%0.303CS..Hα-helixtrans-62.5-48.2-179.4-66.7-178.773.300111.5L87 N89 W100 K119 R120 E121 H125 I126 D127L87-M123 HydrophobicContact CD1-CB 4.12Å; L87-M123 HydrophobicContact CD1-CG 4.13Å; N89-M123 HydrophobicContact CB-CE 4.24Å; W100-M123 HydrophobicContact CB-CE 4.12Å; W100-M123 HydrophobicContact CB-CG 4.44Å; W100-M123 HydrophobicContact CB-SD 3.89Å; W100-M123 HydrophobicContact CD2-CG 4Å; W100-M123 HydrophobicContact CD2-SD 4.35Å; W100-M123 HydrophobicContact CE3-CG 4.46Å; W100-M123 HydrophobicContact CG-CG 4Å; W100-M123 HydrophobicContact CG-SD 4.08Å; K119-M123 HydrophobicContact CD-SD 4.41Å; K119-M123 HydrophobicContact CG-CG 4.48Å; K119-M123 HydrophobicContact CG-SD 3.85Å; K119-M123 VanDerWaalsContact O-CG 3.29Å; K119-M123 WeakPolarHBondContact O-CG 3.48Å; K119-M123 PolarHBondContact O-N 3.36Å; R120-M123 PolarHBondContact O-N 2.89Å; E121-M123 PolarHBondContact O-N 2.67Å; M123-H125 PolarHBondContact O-N 3.36Å; M123-I126 PolarHBondContact O-N 3.11Å; M123-D127 WeakPolarHBondContact O-CB 3.41Å; M123-D127 PolarHBondContact O-N 2.91Å
124I98.2Very high97.8Very high95 Ų9559.3 Ų59.349%0.48731%0.305SS..Hα-helixtrans-58.6-47.1178.1-72.6170.6000111.3R120 E121 R128R120-I124 HydrophobicContact CG-CD1 3.85Å; R120-I124 WeakPolarHBondContact O-CB 3.39Å; R120-I124 VanDerWaalsContact O-CG1 3.23Å; R120-I124 WeakPolarHBondContact O-CG1 3.23Å; R120-I124 PolarHBondContact O-N 2.74Å; E121-I124 PolarHBondContact O-N 3.46Å; I124-R128 WeakPolarHBondContact O-CB 3.44Å; I124-R128 PolarHBondContact O-N 2.87Å
125H98.3Very high97.7Very high75 Ų7562.6 Ų62.635%0.34731%0.31SS..Hα-helixtrans-69.6-40.6-176.9-68.1162.5000112.2V37 L57 E121 W122 M123 C129V37-H125 HydrophobicContact CG1-CB 4.36Å; L57-H125 HydrophobicContact CD2-CB 3.57Å; E121-H125 VanDerWaalsContact O-CB 3.31Å; E121-H125 WeakPolarHBondContact O-CB 3.38Å; E121-H125 PolarHBondContact O-N 3.41Å; E121-H125 PolarHBondContact O-ND1 3.36Å; W122-H125 PolarHBondContact O-N 3.08Å; M123-H125 PolarHBondContact O-N 3.36Å; H125-C129 PolarHBondContact O-N 3.48Å; H125-C129 PolarHBondContact O-SG 3.01Å
126I98.6Very high97.5Very high1 Ų166.6 Ų66.61%0.00532%0.322CS..Hα-helixtrans-62.3-54.6175.2-69.3165.7000109.5L57 L82 V85 L87 W122 M123 R128 C129 V130L57-I126 HydrophobicContact CD1-CG1 3.87Å; L57-I126 HydrophobicContact CD2-CG1 4.02Å; L82-I126 HydrophobicContact CD2-CG2 4.31Å; V85-I126 HydrophobicContact CG1-CG2 4.16Å; L87-I126 HydrophobicContact CD1-CB 3.81Å; L87-I126 HydrophobicContact CD1-CD1 4.17Å; L87-I126 HydrophobicContact CD1-CG2 3.71Å; L87-I126 HydrophobicContact CD2-CD1 4.5Å; L87-I126 HydrophobicContact CD2-CG2 4.11Å; L87-I126 HydrophobicContact CG-CG2 4Å; W122-I126 HydrophobicContact CE3-CD1 4.08Å; W122-I126 HydrophobicContact CE3-CG1 4.43Å; W122-I126 WeakPolarHBondContact O-CB 3.24Å; W122-I126 WeakPolarHBondContact O-CD1 3.29Å; W122-I126 WeakPolarHBondContact O-CG1 3.46Å; W122-I126 PolarHBondContact O-N 3.11Å; M123-I126 PolarHBondContact O-N 3.11Å; I126-R128 PolarHBondContact O-N 2.74Å; I126-C129 PolarHBondContact O-N 2.87Å; I126-V130 HydrophobicContact CG2-CG2 4.03Å; I126-V130 VanDerWaalsContact O-CG2 3.29Å; I126-V130 WeakPolarHBondContact O-CG2 3.26Å; I126-V130 PolarHBondContact O-N 3.38Å
127D98.1Very high97.3Very high67 Ų6766 Ų6636%0.35832%0.319SS..Hα-helixtrans-58.1-40.1-177.7-76.5-22.6000111.6M123 V130 N131M123-D127 WeakPolarHBondContact O-CB 3.41Å; M123-D127 PolarHBondContact O-N 2.91Å; D127-V130 PolarHBondContact O-N 3.5Å; D127-N131 WeakPolarHBondContact O-CB 3.41Å; D127-N131 PolarHBondContact O-N 3.17Å; D127-N131 PolarHBondContact O-ND2 3.05Å
128R97.6Very high97Very high114 Ų11466.4 Ų66.443%0.4334%0.335SS..Hα-helixtrans-59.3-49.6173.6179.6-175163.9161.46.3111.8I124 I126 N131 E132I124-R128 WeakPolarHBondContact O-CB 3.44Å; I124-R128 PolarHBondContact O-N 2.87Å; I126-R128 PolarHBondContact O-N 2.74Å; R128-N131 PolarHBondContact O-N 3.43Å; R128-E132 IonicContact CZ-OE1 2.72Å; R128-E132 IonicContact NE-OE1 2.87Å; R128-E132 PolarHBondContact NE-OE1 2.96Å; R128-E132 IonicContact NH2-OE1 3.81Å; R128-E132 PolarHBondContact NH2-OE1 3.43Å; R128-E132 VanDerWaalsContact NH2-OE1 3.09Å; R128-E132 WeakPolarHBondContact O-CB 3.35Å; R128-E132 WeakPolarHBondContact O-CG 3.42Å; R128-E132 PolarHBondContact O-N 2.87Å
129C98Very high96.7Very high3 Ų368.7 Ų68.72%0.0234%0.344CS..Hα-helixtrans-63.7-42.2-179.5-65.80000111.6L82 H125 I126 E132 L133L82-C129 HydrophobicContact CD1-CB 3.51Å; H125-C129 PolarHBondContact O-N 3.48Å; H125-C129 PolarHBondContact O-SG 3.01Å; I126-C129 PolarHBondContact O-N 2.87Å; C129-E132 PolarHBondContact O-N 3.09Å; C129-L133 VanDerWaalsContact O-CB 3.3Å; C129-L133 WeakPolarHBondContact O-CB 3.28Å; C129-L133 PolarHBondContact O-N 2.85Å
130V97.7Very high96.4Very high11 Ų1172.3 Ų72.37%0.06737%0.372CS..Hα-helixtrans-58-51.3175.2175.50000110.5L82 V85 I126 D127 E132 L133 L134L82-V130 HydrophobicContact CB-CG2 4.08Å; L82-V130 HydrophobicContact CD2-CG2 4.35Å; L82-V130 WeakPolarHBondContact O-CG2 3.22Å; V85-V130 HydrophobicContact CB-CG2 4.37Å; I126-V130 HydrophobicContact CG2-CG2 4.03Å; I126-V130 VanDerWaalsContact O-CG2 3.29Å; I126-V130 WeakPolarHBondContact O-CG2 3.26Å; I126-V130 PolarHBondContact O-N 3.38Å; D127-V130 PolarHBondContact O-N 3.5Å; V130-E132 PolarHBondContact O-N 2.91Å; V130-L133 PolarHBondContact O-N 2.94Å; V130-L134 HydrophobicContact CG1-CD1 3.89Å; V130-L134 HydrophobicContact CG1-CG 4.39Å; V130-L134 WeakPolarHBondContact O-CG 3.4Å; V130-L134 PolarHBondContact O-N 2.85Å
131N96.8Very high96Very high103 Ų10369.7 Ų69.755%0.55137%0.373SS*.Hα-helixtrans-63-43.4-178.9-73.1-37.5000112.4D127 R128 L133 L135D127-N131 WeakPolarHBondContact O-CB 3.41Å; D127-N131 PolarHBondContact O-N 3.17Å; D127-N131 PolarHBondContact O-ND2 3.05Å; R128-N131 PolarHBondContact O-N 3.43Å; N131-L133 VanDerWaalsContact C-N 3.33Å; N131-L133 PolarHBondContact O-N 2.84Å; N131-L135 WeakPolarHBondContact O-CB 3.37Å; N131-L135 PolarHBondContact O-N 2.95Å
132E96.1Very high95.6Very high49 Ų4967.1 Ų67.123%0.22937%0.365CS..Hα-helixtrans-62.1-40.4175.7-74.2-178.7-164.200111.7R128 C129 V130 K136R128-E132 IonicContact CZ-OE1 2.72Å; R128-E132 IonicContact NE-OE1 2.87Å; R128-E132 PolarHBondContact NE-OE1 2.96Å; R128-E132 IonicContact NH2-OE1 3.81Å; R128-E132 PolarHBondContact NH2-OE1 3.43Å; R128-E132 VanDerWaalsContact NH2-OE1 3.09Å; R128-E132 WeakPolarHBondContact O-CB 3.35Å; R128-E132 WeakPolarHBondContact O-CG 3.42Å; R128-E132 PolarHBondContact O-N 2.87Å; C129-E132 PolarHBondContact O-N 3.09Å; V130-E132 PolarHBondContact O-N 2.91Å; E132-K136 WeakPolarHBondContact O-CB 3.2Å; E132-K136 VanDerWaalsContact O-CG 3.25Å; E132-K136 WeakPolarHBondContact O-CG 3.21Å; E132-K136 PolarHBondContact O-N 3.43Å
133L95.5Very high95.2Very high40 Ų4071.9 Ų71.921%0.20940%0.397CS..Hα-helixtrans-69.3-42.7179.9-173.665.3000112.2D60 L82 D83 C129 V130 N131 K136 S137D60-L133 HydrophobicContact CB-CD1 4.35Å; L82-L133 HydrophobicContact CB-CD2 4.1Å; D83-L133 HydrophobicContact CB-CD2 3.73Å; D83-L133 HydrophobicContact CB-CG 4.26Å; C129-L133 VanDerWaalsContact O-CB 3.3Å; C129-L133 WeakPolarHBondContact O-CB 3.28Å; C129-L133 PolarHBondContact O-N 2.85Å; V130-L133 PolarHBondContact O-N 2.94Å; N131-L133 VanDerWaalsContact C-N 3.33Å; N131-L133 PolarHBondContact O-N 2.84Å; L133-K136 PolarHBondContact O-N 3.32Å; L133-S137 VanDerWaalsContact O-CB 3.32Å; L133-S137 WeakPolarHBondContact O-CB 3.44Å; L133-S137 PolarHBondContact O-N 2.63Å; L133-S137 PolarHBondContact O-OG 3.42Å
134L95.8Very high94.9Very high20 Ų2073.7 Ų73.711%0.10541%0.41CS..Hα-helixtrans-64.3-43.4176.2-69.4175.3000111.3D83 V130 K136 S137 G138 K139 P141D83-L134 HydrophobicContact CB-CD2 3.93Å; V130-L134 HydrophobicContact CG1-CD1 3.89Å; V130-L134 HydrophobicContact CG1-CG 4.39Å; V130-L134 WeakPolarHBondContact O-CG 3.4Å; V130-L134 PolarHBondContact O-N 2.85Å; L134-K136 PolarHBondContact O-N 3.4Å; L134-S137 PolarHBondContact O-N 2.8Å; L134-S137 PolarHBondContact O-OG 3.25Å; L134-G138 PolarHBondContact O-N 2.99Å; L134-K139 HydrophobicContact CD2-CB 4.17Å; L134-P141 HydrophobicContact CD1-CB 4.15Å; L134-P141 HydrophobicContact CD1-CG 3.94Å
135L95.2Very high94.7Very high152 Ų15271.3 Ų71.380%0.79640%0.396SS*.Hα-helixtrans-60.8-44.8176.3-17667.4000111.9N131N131-L135 WeakPolarHBondContact O-CB 3.37Å; N131-L135 PolarHBondContact O-N 2.95Å
136K94.1Very high94.7Very high146 Ų14668 Ų6864%0.63538%0.383SS*.Hα-helixtrans-69.1-34.4-180-74.7170.6-178.3169.40113.1E132 L133 L134E132-K136 WeakPolarHBondContact O-CB 3.2Å; E132-K136 VanDerWaalsContact O-CG 3.25Å; E132-K136 WeakPolarHBondContact O-CG 3.21Å; E132-K136 PolarHBondContact O-N 3.43Å; L133-K136 PolarHBondContact O-N 3.32Å; L134-K136 PolarHBondContact O-N 3.4Å
137S93.9Very high94.6Very high54 Ų5469 Ų6938%0.37839%0.391SS..Hα-helixtrans-89.3-14.7-176.661.10000114L133 L134 K139L133-S137 VanDerWaalsContact O-CB 3.32Å; L133-S137 WeakPolarHBondContact O-CB 3.44Å; L133-S137 PolarHBondContact O-N 2.63Å; L133-S137 PolarHBondContact O-OG 3.42Å; L134-S137 PolarHBondContact O-N 2.8Å; L134-S137 PolarHBondContact O-OG 3.25Å; S137-K139 PolarHBondContact O-N 2.85Å
138G93.2Very high94.5Very high71 Ų7168.2 Ų68.273%0.73239%0.388SS*.THydrogen-bonded Turntrans66.39.3-173.600000113.9L134L134-G138 PolarHBondContact O-N 2.99Å
139K91.1Very high94.4Very high118 Ų11866.2 Ų66.251%0.51338%0.381SS..PPolyproline II helixtrans-75.9148.4178.5-70.3174174.4171.80110.7D83 L134 S137D83-K139 WeakPolarHBondContact OD2-CD 2.99Å; D83-K139 IonicContact OD2-NZ 3.01Å; D83-K139 PolarHBondContact OD2-NZ 2.95Å; L134-K139 HydrophobicContact CD2-CB 4.17Å; S137-K139 PolarHBondContact O-N 2.85Å
140S91.9Very high94.2Very high101 Ų10167.5 Ų67.571%0.70639%0.389SS*.PPolyproline II helixtrans-77.8150.4166.653.40000111.1
141P91.1Very high94Very high85 Ų8567.8 Ų67.855%0.55239%0.39SS*.PPolyproline II helixtrans-58.1142.4172.6-17.926.7000111.3L134 T143L134-P141 HydrophobicContact CD1-CB 4.15Å; L134-P141 HydrophobicContact CD1-CG 3.94Å; P141-T143 PolarHBondContact O-N 3.47Å
142T89.9Confident93.9Very high48 Ų4864.3 Ų64.329%0.29437%0.372SS..PPolyproline II helixtrans-65.1132.2174.7-58.80000110.4P105 V144 H145P105-T142 HydrophobicContact CG-CG2 3.69Å; T142-V144 WeakPolarHBondContact CG2-O 3.04Å; T142-H145 PolarHBondContact O-CE1 2.88Å; T142-H145 PolarHBondContact O-NE2 3.19Å
143T90.1Very high93.6Very high127 Ų12767.8 Ų67.878%0.77939%0.392SS*.  trans-100.2-20.9179.156.20000112.9P141 H145P141-T143 PolarHBondContact O-N 3.47Å; T143-H145 PolarHBondContact O-ND1 2.98Å
144V91.5Very high93.4Very high68 Ų6871.6 Ų71.641%0.41241%0.409SS..  trans-98.6120.1-177.6-177.20000110.4T142T142-V144 WeakPolarHBondContact CG2-O 3.04Å
145H95.2Very high93.4Very high44 Ų4470.7 Ų70.720%0.20440%0.404CS..  trans-127.5147.1179.8-53.683.6000110.5K103 T104 T142 T143K103-H145 HydrophobicContact CB-CB 4.17Å; T104-H145 CarbonylContact O-C 3.54Å; T104-H145 WeakPolarHBondContact O-CA 3.31Å; T142-H145 PolarHBondContact O-CE1 2.88Å; T142-H145 PolarHBondContact O-NE2 3.19Å; T143-H145 PolarHBondContact O-ND1 2.98Å
146A96.6Very high93.4Very high7 Ų767.4 Ų67.46%0.05839%0.392CS..PPolyproline II helixtrans-64.4152.1169.600000110.5T104 S108 Q196T104-A146 PolarHBondContact O-N 3.45Å; S108-A146 WeakPolarHBondContact CB-O 3.34Å; S108-A146 PolarHBondContact OG-O 2.7Å; A146-Q196 HydrophobicContact CB-CG 4.29Å
147A96.8Very high93.6Very high21 Ų2162.7 Ų62.717%0.17438%0.375CS..PPolyproline II helixtrans-68.5146174.900000111.4K177A147-K177 WeakPolarHBondContact CB-O 3.22Å
148V95.6Very high93.9Very high51 Ų5160.1 Ų60.131%0.30936%0.358SS..BIsolated β-bridgetrans-74.3130.6163.3-177.90000107.2L101L101-V148 HydrophobicContact CD1-CG2 4.07Å; L101-V148 HydrophobicContact CD2-CG1 4.11Å; L101-V148 HydrophobicContact CD2-CG2 3.84Å; L101-V148 HydrophobicContact CG-CG2 4.47Å
149W95.8Very high94.1Very high71 Ų7159.8 Ų59.827%0.26934%0.337SS..PPolyproline II helixtrans-83.3136.1-178.5-72.815.9000110.6R47 P151 H174 R176R47-W149 HydrophobicContact CG-CE3 4.04Å; R47-W149 HydrophobicContact CG-CZ3 4.41Å; W149-P151 WeakPolarHBondContact O-CD 3.11Å; W149-H174 HydrophobicContact CD2-CB 3.61Å; W149-H174 AromaticContact CD2-CD2 3.9Å; W149-H174 AromaticContact CD2-CG 3.69Å; W149-H174 HydrophobicContact CE3-CB 3.5Å; W149-H174 VanDerWaalsContact CE3-CB 3.5Å; W149-H174 AromaticContact CE3-CD2 3.75Å; W149-H174 AromaticContact CE3-CG 3.29Å; W149-H174 AromaticContact CE3-ND1 3.58Å; W149-H174 HydrophobicContact CG-CB 4.24Å; W149-H174 AromaticContact CG-CD2 3.9Å; W149-H174 HydrophobicContact CH2-CB 4.19Å; W149-H174 HydrophobicContact CZ2-CB 4.28Å; W149-H174 HydrophobicContact CZ3-CB 3.79Å; W149-H174 AromaticContact CZ3-CG 3.87Å; W149-H174 AromaticContact CZ3-ND1 3.91Å; W149-R176 HydrophobicContact CZ2-CG 3.95Å
150V95Very high94.4Very high31 Ų3156 Ų5619%0.18832%0.323CS..PPolyproline II helixtrans-67.3127172.91790000108.6E154 A155 M159 H174 G179 V181V150-E154 HydrophobicContact CG1-CB 3.96Å; V150-A155 HydrophobicContact CG1-CB 4.44Å; V150-M159 HydrophobicContact CB-SD 4.28Å; V150-M159 HydrophobicContact CG1-CE 4.48Å; V150-M159 HydrophobicContact CG1-SD 4.16Å; V150-M159 HydrophobicContact CG2-CE 4.2Å; V150-M159 HydrophobicContact CG2-SD 4.06Å; V150-H174 PolarHBondContact O-CD2 3.25Å; V150-H174 PolarHBondContact O-NE2 2.78Å; V150-G179 PolarHBondContact N-O 3.4Å; V150-G179 VanDerWaalsContact N-O 3.08Å; V150-V181 HydrophobicContact CB-CG2 3.95Å; V150-V181 HydrophobicContact CG1-CG2 4.23Å; V150-V181 WeakPolarHBondContact O-CG2 3.48Å
151P93.2Very high94.7Very high16 Ų1652.5 Ų52.510%0.10430%0.298CS..PPolyproline II helixtrans-55147.7173.7-29.939.4000113.2I45 W149 N153 E154I45-P151 HydrophobicContact CG2-CG 3.9Å; W149-P151 WeakPolarHBondContact O-CD 3.11Å; P151-N153 VanDerWaalsContact C-N 3.29Å; P151-N153 WeakPolarHBondContact CB-OD1 3.26Å; P151-N153 PolarHBondContact O-N 3.27Å; P151-E154 HydrophobicContact CB-CG 4.26Å; P151-E154 WeakPolarHBondContact CG-OE1 3.44Å; P151-E154 PolarHBondContact O-N 2.93Å; P151-E154 VanDerWaalsContact O-N 3.17Å
152D93.5Very high95Very high31 Ų3155.1 Ų55.117%0.16630%0.301CS..G310 helixtrans-63-36.5-174.9-77-26.9000112.6R47 E154 A155 R172 H174R47-D152 WeakPolarHBondContact O-CB 3.46Å; R47-D152 PolarHBondContact O-N 2.96Å; D152-E154 VanDerWaalsContact C-N 3.28Å; D152-E154 PolarHBondContact O-N 2.95Å; D152-A155 PolarHBondContact O-N 2.86Å; D152-R172 PolarHBondContact O-NE 3.07Å; D152-R172 PolarHBondContact O-NH2 2.93Å; D152-R172 WeakPolarHBondContact OD1-CD 3.46Å; D152-H174 IonicContact OD1-CE1 3.39Å; D152-H174 PolarHBondContact OD1-CE1 2.79Å; D152-H174 IonicContact OD1-NE2 2.84Å
153N90Very high95.4Very high121 Ų12161.1 Ų61.165%0.64732%0.323SS*.G310 helixtrans-68-25.2178.761.1-26.4000113.1P151 A155P151-N153 VanDerWaalsContact C-N 3.29Å; P151-N153 WeakPolarHBondContact CB-OD1 3.26Å; P151-N153 PolarHBondContact O-N 3.27Å; N153-A155 VanDerWaalsContact C-N 3.3Å
154E91.7Very high95.8Very high120 Ų12057 Ų5756%0.56130%0.297SS*.G310 helixtrans-82.8-8.1176.3-69.3174.1-148.900113V150 P151 D152 P156V150-E154 HydrophobicContact CG1-CB 3.96Å; P151-E154 HydrophobicContact CB-CG 4.26Å; P151-E154 WeakPolarHBondContact CG-OE1 3.44Å; P151-E154 PolarHBondContact O-N 2.93Å; P151-E154 VanDerWaalsContact O-N 3.17Å; D152-E154 VanDerWaalsContact C-N 3.28Å; D152-E154 PolarHBondContact O-N 2.95Å; E154-P156 WeakPolarHBondContact O-CD 3.4Å
155A95.6Very high96.1Very high2 Ų260.7 Ų60.72%0.01731%0.31CS..  trans-120.980.9178.900000111.3V150 D152 N153 V157 M159 F166 R172 V181V150-A155 HydrophobicContact CG1-CB 4.44Å; D152-A155 PolarHBondContact O-N 2.86Å; N153-A155 VanDerWaalsContact C-N 3.3Å; A155-V157 VanDerWaalsContact C-N 3.29Å; A155-M159 HydrophobicContact CB-CG 4.39Å; A155-M159 HydrophobicContact CB-SD 4.42Å; A155-F166 WeakPolarHBondContact O-CD2 3.4Å; A155-R172 PolarHBondContact O-NE 2.63Å; A155-R172 PolarHBondContact O-NH2 2.96Å; A155-V181 HydrophobicContact CB-CB 3.46Å; A155-V181 VanDerWaalsContact CB-CB 3.46Å; A155-V181 HydrophobicContact CB-CG1 3.93Å; A155-V181 HydrophobicContact CB-CG2 3.58Å
156P96.5Very high96.2Very high83 Ų8359.4 Ų59.454%0.53930%0.304SS..SBendtrans-72.7-22.1174.428.5-34.4000113.1E154 F166E154-P156 WeakPolarHBondContact O-CD 3.4Å; P156-F166 PolarHBondContact O-N 3.29Å
157V98.1Very high96.1Very high47 Ų4762.8 Ų62.829%0.28532%0.324SS..BIsolated β-bridgetrans-131.4147.3-177.9-173.90000109.5A155 M159 K162 T164 Q165 F166A155-V157 VanDerWaalsContact C-N 3.29Å; V157-M159 PolarHBondContact O-N 3.43Å; V157-M159 VanDerWaalsContact O-N 3.14Å; V157-K162 WeakPolarHBondContact CG1-O 3.34Å; V157-T164 WeakPolarHBondContact CA-O 3.04Å; V157-T164 WeakPolarHBondContact CG1-O 3.36Å; V157-Q165 HydrophobicContact CG2-CG 4.14Å; V157-F166 WeakPolarHBondContact O-CE2 3.38Å
158C98.5Very high95.9Very high0 Ų067.8 Ų67.80%035%0.352CS..  trans-50.1120.6175.8174.80000111L160 C161 K162 T164 F166 C183C158-L160 PolarHBondContact O-N 2.9Å; C158-C161 VanDerWaalsContact CB-SG 3.58Å; C158-K162 VanDerWaalsContact O-CA 3.23Å; C158-K162 WeakPolarHBondContact O-CA 3.47Å; C158-K162 WeakPolarHBondContact O-CD 3.47Å; C158-K162 PolarHBondContact O-N 3.07Å; C158-T164 PolarHBondContact N-O 3.12Å; C158-F166 HydrophobicContact CB-CE2 4.41Å; C158-F166 HydrophobicContact CB-CZ 3.98Å; C158-F166 VanDerWaalsContact N-CE2 3.27Å; C158-C183 HydrophobicContact CB-CB 4.19Å; C158-C183 PolarHBondContact SG-N 2.73Å; C158-C183 VanDerWaalsContact SG-SG 3.67Å
159M98.3Very high95.8Very high63 Ų6374.6 Ų74.631%0.3138%0.378SS..THydrogen-bonded Turntrans-72-9.3-176.5-62.3-177.989.100113.5V150 A155 V157 K162 V181V150-M159 HydrophobicContact CB-SD 4.28Å; V150-M159 HydrophobicContact CG1-CE 4.48Å; V150-M159 HydrophobicContact CG1-SD 4.16Å; V150-M159 HydrophobicContact CG2-CE 4.2Å; V150-M159 HydrophobicContact CG2-SD 4.06Å; A155-M159 HydrophobicContact CB-CG 4.39Å; A155-M159 HydrophobicContact CB-SD 4.42Å; V157-M159 PolarHBondContact O-N 3.43Å; V157-M159 VanDerWaalsContact O-N 3.14Å; M159-K162 WeakPolarHBondContact O-CE 3.47Å; M159-K162 PolarHBondContact O-NZ 3.33Å; M159-V181 VanDerWaalsContact CB-O 3.25Å; M159-V181 WeakPolarHBondContact CB-O 3.46Å; M159-V181 VanDerWaalsContact CG-O 3.27Å; M159-V181 WeakPolarHBondContact CG-O 3.37Å; M159-V181 PolarHBondContact N-O 2.91Å; M159-V181 HydrophobicContact SD-CB 4.34Å; M159-V181 PolarHBondContact SD-N 2.76Å; M159-V181 VanDerWaalsContact SD-N 3.41Å
160L98.1Very high95.9Very high40 Ų4074.3 Ų74.321%0.20938%0.379CS..THydrogen-bonded Turntrans-95.1-68.6175.1-177.460.4000111.9C158 K162 V182 C186 C204 L205 T206C158-L160 PolarHBondContact O-N 2.9Å; L160-K162 VanDerWaalsContact C-N 3.29Å; L160-K162 PolarHBondContact O-N 3.24Å; L160-V182 HydrophobicContact CB-CG1 3.69Å; L160-C186 HydrophobicContact CB-CB 4.1Å; L160-C186 HydrophobicContact CD2-CB 3.76Å; L160-C186 HydrophobicContact CG-CB 4.37Å; L160-C204 HydrophobicContact CD2-CB 4.33Å; L160-L205 HydrophobicContact CD2-CB 4.06Å; L160-T206 WeakPolarHBondContact CD1-OG1 3.23Å
161C97.9Very high95.9Very high26 Ų2680.6 Ų80.618%0.17640%0.4CS..THydrogen-bonded Turntrans-75.4-18-176.169.80000113.7C158 K163 T164C158-C161 VanDerWaalsContact CB-SG 3.58Å; C161-K163 WeakPolarHBondContact O-CG 3.2Å; C161-K163 PolarHBondContact O-N 2.78Å; C161-K163 PolarHBondContact SG-N 2.94Å; C161-T164 PolarHBondContact SG-OG1 3.4Å
162K97.7Very high96.1Very high141 Ų14183.4 Ų83.461%0.61341%0.408SS*.SBendtrans56.111-175.6-49.4-57.1-166.6-176.80115.2V157 C158 M159 L160V157-K162 WeakPolarHBondContact CG1-O 3.34Å; C158-K162 VanDerWaalsContact O-CA 3.23Å; C158-K162 WeakPolarHBondContact O-CA 3.47Å; C158-K162 WeakPolarHBondContact O-CD 3.47Å; C158-K162 PolarHBondContact O-N 3.07Å; M159-K162 WeakPolarHBondContact O-CE 3.47Å; M159-K162 PolarHBondContact O-NZ 3.33Å; L160-K162 VanDerWaalsContact C-N 3.29Å; L160-K162 PolarHBondContact O-N 3.24Å
163K97.9Very high96.3Very high174 Ų17484.3 Ų84.376%0.75741%0.411SS*.  trans-107.9-40.1-176.2-69.6168.6-173.4-175.60112.5C161 Q165C161-K163 WeakPolarHBondContact O-CG 3.2Å; C161-K163 PolarHBondContact O-N 2.78Å; C161-K163 PolarHBondContact SG-N 2.94Å; K163-Q165 PolarHBondContact O-N 3.43Å
164T98Very high96.7Very high40 Ų4078.8 Ų78.825%0.24538%0.382CS..  trans-79.8109.2-175.8-53.20000110.5V157 C158 C161 Q170 C183V157-T164 WeakPolarHBondContact CA-O 3.04Å; V157-T164 WeakPolarHBondContact CG1-O 3.36Å; C158-T164 PolarHBondContact N-O 3.12Å; C161-T164 PolarHBondContact SG-OG1 3.4Å; T164-Q170 HydrophobicContact CG2-CG 3.37Å; T164-C183 HydrophobicContact CG2-CB 3.71Å
165Q97.9Very high97Very high145 Ų14573.1 Ų73.168%0.67836%0.355SS*.BIsolated β-bridgetrans-74.3137.5168.2-61.8-176.5-1.600109.8V157 K163 Q170V157-Q165 HydrophobicContact CG2-CG 4.14Å; K163-Q165 PolarHBondContact O-N 3.43Å; Q165-Q170 WeakPolarHBondContact O-CG 3.11Å
166F97.7Very high97.1Very high18 Ų1874.4 Ų74.48%0.07936%0.359CS..  trans-86137.5178.9-64.2-65.4000111.2A155 P156 V157 C158 Q170 R171 R172 V181 C183A155-F166 WeakPolarHBondContact O-CD2 3.4Å; P156-F166 PolarHBondContact O-N 3.29Å; V157-F166 WeakPolarHBondContact O-CE2 3.38Å; C158-F166 HydrophobicContact CB-CE2 4.41Å; C158-F166 HydrophobicContact CB-CZ 3.98Å; C158-F166 VanDerWaalsContact N-CE2 3.27Å; F166-Q170 WeakPolarHBondContact CA-O 3.46Å; F166-Q170 HydrophobicContact CD1-CG 4.3Å; F166-Q170 WeakPolarHBondContact CD1-O 3.39Å; F166-R171 WeakPolarHBondContact CD1-O 3.36Å; F166-R171 WeakPolarHBondContact CE1-O 3.42Å; F166-R172 HydrophobicContact CB-CG 3.96Å; F166-R172 HydrophobicContact CD1-CB 4.47Å; F166-R172 HydrophobicContact CD1-CG 3.7Å; F166-R172 HydrophobicContact CD2-CG 3.68Å; F166-R172 HydrophobicContact CE1-CB 4.47Å; F166-R172 HydrophobicContact CE1-CG 4.01Å; F166-R172 HydrophobicContact CE2-CG 3.96Å; F166-R172 HydrophobicContact CG-CG 3.52Å; F166-R172 HydrophobicContact CZ-CG 4.12Å; F166-V181 HydrophobicContact CE2-CG1 3.79Å; F166-V181 HydrophobicContact CZ-CG1 3.85Å; F166-C183 HydrophobicContact CE1-CB 4.09Å
167T95.2Very high97.1Very high77 Ų7774.9 Ų74.947%0.47235%0.353SS..  trans-136.6-177.2179.469.80000109.2F169 Q170T167-F169 PolarHBondContact O-N 3.27Å; T167-F169 PolarHBondContact OG1-N 3.49Å; T167-Q170 PolarHBondContact N-O 3.35Å; T167-Q170 CarbonylContact O-C 3.54Å; T167-Q170 PolarHBondContact O-N 3.47Å; T167-Q170 WeakPolarHBondContact OG1-CB 3.38Å; T167-Q170 PolarHBondContact OG1-N 2.87Å
168V92.3Very high97.1Very high126 Ų12675 Ų7576%0.76436%0.356SS*.SBendtrans-58.7-36.5173.8178.60000111.5
169F93.9Very high97.1Very high194 Ų19475 Ų7585%0.85136%0.356SS*.SBendtrans-87.2-37.3178.2-56.8-68.9000112.2T167 R171T167-F169 PolarHBondContact O-N 3.27Å; T167-F169 PolarHBondContact OG1-N 3.49Å; F169-R171 PolarHBondContact O-N 3.07Å
170Q95.9Very high97Very high65 Ų6573.6 Ų73.630%0.30435%0.352SS..SBendtrans-88.487.2175.6-174.154.566.700110.4T164 Q165 F166 T167T164-Q170 HydrophobicContact CG2-CG 3.37Å; Q165-Q170 WeakPolarHBondContact O-CG 3.11Å; F166-Q170 WeakPolarHBondContact CA-O 3.46Å; F166-Q170 HydrophobicContact CD1-CG 4.3Å; F166-Q170 WeakPolarHBondContact CD1-O 3.39Å; T167-Q170 PolarHBondContact N-O 3.35Å; T167-Q170 CarbonylContact O-C 3.54Å; T167-Q170 PolarHBondContact O-N 3.47Å; T167-Q170 WeakPolarHBondContact OG1-CB 3.38Å; T167-Q170 PolarHBondContact OG1-N 2.87Å
171R96.3Very high97Very high164 Ų16471.7 Ų71.762%0.61934%0.342SS*.  trans-71.4154-173.3-61.6-174.1177.4-161.81.9113.5F166 F169F166-R171 WeakPolarHBondContact CD1-O 3.36Å; F166-R171 WeakPolarHBondContact CE1-O 3.42Å; F169-R171 PolarHBondContact O-N 3.07Å
172R97.6Very high97.1Very high75 Ų7570.6 Ų70.628%0.28333%0.334SS..  trans-84.7141.9174-73.6177.3177.480.6-2.2110.7D152 A155 F166 V181D152-R172 PolarHBondContact O-NE 3.07Å; D152-R172 PolarHBondContact O-NH2 2.93Å; D152-R172 WeakPolarHBondContact OD1-CD 3.46Å; A155-R172 PolarHBondContact O-NE 2.63Å; A155-R172 PolarHBondContact O-NH2 2.96Å; F166-R172 HydrophobicContact CB-CG 3.96Å; F166-R172 HydrophobicContact CD1-CB 4.47Å; F166-R172 HydrophobicContact CD1-CG 3.7Å; F166-R172 HydrophobicContact CD2-CG 3.68Å; F166-R172 HydrophobicContact CE1-CB 4.47Å; F166-R172 HydrophobicContact CE1-CG 4.01Å; F166-R172 HydrophobicContact CE2-CG 3.96Å; F166-R172 HydrophobicContact CG-CG 3.52Å; F166-R172 HydrophobicContact CZ-CG 4.12Å; R172-V181 HydrophobicContact CB-CG1 3.54Å; R172-V181 HydrophobicContact CG-CG1 3.6Å
173H97.8Very high97.1Very high49 Ų4964 Ų6423%0.22731%0.306CS..EExtended strand (participates in β ladder)trans-135.6130.6172.3-53.4-73.2000111.2V181 V182 G184H173-V181 CarbonylContact O-C 3.5Å; H173-V181 WeakPolarHBondContact O-CA 3.38Å; H173-V182 WeakPolarHBondContact CB-O 3.41Å; H173-V182 PolarHBondContact N-O 3.39Å; H173-V182 WeakPolarHBondContact O-CG2 3.48Å; H173-V182 PolarHBondContact O-N 3.1Å; H173-G184 PolarHBondContact CD2-N 2.92Å
174H97.7Very high97.1Very high6 Ų656.6 Ų56.63%0.02828%0.279CS..EExtended strand (participates in β ladder)trans-84136.4174.3-62.681.5000112.1W149 V150 D152 R176 G179 S180 V181W149-H174 HydrophobicContact CD2-CB 3.61Å; W149-H174 AromaticContact CD2-CD2 3.9Å; W149-H174 AromaticContact CD2-CG 3.69Å; W149-H174 HydrophobicContact CE3-CB 3.5Å; W149-H174 VanDerWaalsContact CE3-CB 3.5Å; W149-H174 AromaticContact CE3-CD2 3.75Å; W149-H174 AromaticContact CE3-CG 3.29Å; W149-H174 AromaticContact CE3-ND1 3.58Å; W149-H174 HydrophobicContact CG-CB 4.24Å; W149-H174 AromaticContact CG-CD2 3.9Å; W149-H174 HydrophobicContact CH2-CB 4.19Å; W149-H174 HydrophobicContact CZ2-CB 4.28Å; W149-H174 HydrophobicContact CZ3-CB 3.79Å; W149-H174 AromaticContact CZ3-CG 3.87Å; W149-H174 AromaticContact CZ3-ND1 3.91Å; V150-H174 PolarHBondContact O-CD2 3.25Å; V150-H174 PolarHBondContact O-NE2 2.78Å; D152-H174 IonicContact OD1-CE1 3.39Å; D152-H174 PolarHBondContact OD1-CE1 2.79Å; D152-H174 IonicContact OD1-NE2 2.84Å; H174-R176 PolarHBondContact O-NH1 3.5Å; H174-G179 PolarHBondContact CD2-O 2.8Å; H174-S180 WeakPolarHBondContact CA-O 3.4Å; H174-V181 WeakPolarHBondContact NE2-CG2 2.99Å
175C98.5Very high97.1Very high0 Ų059 Ų590%030%0.295CS..  trans-73.6121.8164176.90000109.5K177 C178 G179 S180 C204 C207C175-K177 PolarHBondContact O-N 3.47Å; C175-C178 WeakPolarHBondContact CB-SG 3.5Å; C175-C178 PolarHBondContact SG-N 2.91Å; C175-C178 PolarHBondContact SG-SG 2.79Å; C175-G179 VanDerWaalsContact O-CA 3.26Å; C175-G179 WeakPolarHBondContact O-CA 3.15Å; C175-G179 PolarHBondContact O-N 2.82Å; C175-S180 PolarHBondContact N-O 2.77Å; C175-C204 HydrophobicContact CB-CB 4.01Å; C175-C204 PolarHBondContact SG-N 3.18Å; C175-C207 VanDerWaalsContact SG-SG 3.62Å
176R97.7Very high97.2Very high29 Ų2952.5 Ų52.511%0.10927%0.266CS..THydrogen-bonded Turntrans-68.9-19.6-179.2-78.374.3172.1155.6-2.6113.4W149 H174 L193 Q196 L201 R202 D250W149-R176 HydrophobicContact CZ2-CG 3.95Å; H174-R176 PolarHBondContact O-NH1 3.5Å; R176-L193 HydrophobicContact CB-CD1 3.75Å; R176-Q196 PolarHBondContact O-NE2 2.98Å; R176-Q196 VanDerWaalsContact O-NE2 3.07Å; R176-Q196 PolarHBondContact O-OE1 3.44Å; R176-L201 HydrophobicContact CB-CB 3.89Å; R176-L201 HydrophobicContact CB-CD1 4.17Å; R176-L201 HydrophobicContact CG-CB 3.88Å; R176-L201 HydrophobicContact CG-CD1 4.12Å; R176-L201 HydrophobicContact CG-CG 4.47Å; R176-R202 WeakPolarHBondContact CB-O 3.49Å; R176-R202 WeakPolarHBondContact CD-O 3.35Å; R176-R202 PolarHBondContact N-O 3.33Å; R176-D250 IonicContact NH2-OD1 3.77Å; R176-D250 PolarHBondContact NH2-OD1 3.03Å
177K97.3Very high97.2Very high94 Ų9451.7 Ų51.741%0.40926%0.262SS..THydrogen-bonded Turntrans-83.9-46.5177.3178.459.3-175.2-88.20113.3A147 C175 L193 V203 C207 L211A147-K177 WeakPolarHBondContact CB-O 3.22Å; C175-K177 PolarHBondContact O-N 3.47Å; K177-L193 HydrophobicContact CB-CD1 4.31Å; K177-L193 HydrophobicContact CD-CD2 4.37Å; K177-V203 HydrophobicContact CB-CG1 4.03Å; K177-C207 HydrophobicContact CB-CB 4.03Å; K177-C207 HydrophobicContact CG-CB 4.17Å; K177-L211 HydrophobicContact CB-CD1 4.33Å; K177-L211 HydrophobicContact CG-CD1 4.15Å; K177-L211 VanDerWaalsContact NZ-CD2 3.34Å
178C97.5Very high97.3Very high50 Ų5051.4 Ų51.434%0.33826%0.258SS..THydrogen-bonded Turntrans-111.5-7-174.270.70000114.8C175 S180C175-C178 WeakPolarHBondContact CB-SG 3.5Å; C175-C178 PolarHBondContact SG-N 2.91Å; C175-C178 PolarHBondContact SG-SG 2.79Å; C178-S180 PolarHBondContact O-N 3.08Å; C178-S180 PolarHBondContact SG-OG 3.16Å
179G97.3Very high97.5Very high0 Ų047.6 Ų47.60%023%0.231CC..  trans76-5.7178.400000115.4V150 H174 C175V150-G179 PolarHBondContact N-O 3.4Å; V150-G179 VanDerWaalsContact N-O 3.08Å; H174-G179 PolarHBondContact CD2-O 2.8Å; C175-G179 VanDerWaalsContact O-CA 3.26Å; C175-G179 WeakPolarHBondContact O-CA 3.15Å; C175-G179 PolarHBondContact O-N 2.82Å
180S97.9Very high97.7Very high33 Ų3341.6 Ų41.623%0.23120%0.203CC..  trans-67.6148.5179.9-48.60000112.6H174 C175 C178H174-S180 WeakPolarHBondContact CA-O 3.4Å; C175-S180 PolarHBondContact N-O 2.77Å; C178-S180 PolarHBondContact O-N 3.08Å; C178-S180 PolarHBondContact SG-OG 3.16Å
181V98.1Very high97.8Very high0 Ų039.4 Ų39.40%019%0.193CC..EExtended strand (participates in β ladder)trans-91.5123.7176-170.70000110.7V150 A155 M159 F166 R172 H173 H174V150-V181 HydrophobicContact CB-CG2 3.95Å; V150-V181 HydrophobicContact CG1-CG2 4.23Å; V150-V181 WeakPolarHBondContact O-CG2 3.48Å; A155-V181 HydrophobicContact CB-CB 3.46Å; A155-V181 VanDerWaalsContact CB-CB 3.46Å; A155-V181 HydrophobicContact CB-CG1 3.93Å; A155-V181 HydrophobicContact CB-CG2 3.58Å; M159-V181 VanDerWaalsContact CB-O 3.25Å; M159-V181 WeakPolarHBondContact CB-O 3.46Å; M159-V181 VanDerWaalsContact CG-O 3.27Å; M159-V181 WeakPolarHBondContact CG-O 3.37Å; M159-V181 PolarHBondContact N-O 2.91Å; M159-V181 HydrophobicContact SD-CB 4.34Å; M159-V181 PolarHBondContact SD-N 2.76Å; M159-V181 VanDerWaalsContact SD-N 3.41Å; F166-V181 HydrophobicContact CE2-CG1 3.79Å; F166-V181 HydrophobicContact CZ-CG1 3.85Å; R172-V181 HydrophobicContact CB-CG1 3.54Å; R172-V181 HydrophobicContact CG-CG1 3.6Å; H173-V181 CarbonylContact O-C 3.5Å; H173-V181 WeakPolarHBondContact O-CA 3.38Å; H174-V181 WeakPolarHBondContact NE2-CG2 2.99Å
182V98.6Very high97.8Very high2 Ų233.7 Ų33.71%0.01217%0.174CC..EExtended strand (participates in β ladder)trans-137.6158.9-173.4-65.90000111.5L160 H173 C186 S187 C204L160-V182 HydrophobicContact CB-CG1 3.69Å; H173-V182 WeakPolarHBondContact CB-O 3.41Å; H173-V182 PolarHBondContact N-O 3.39Å; H173-V182 WeakPolarHBondContact O-CG2 3.48Å; H173-V182 PolarHBondContact O-N 3.1Å; V182-C186 HydrophobicContact CB-CB 3.97Å; V182-S187 VanDerWaalsContact CG2-CB 3.49Å; V182-C204 HydrophobicContact CG1-CB 4.23Å; V182-C204 HydrophobicContact CG2-CB 4.19Å
183C98.5Very high97.7Very high2 Ų230.8 Ų30.81%0.01416%0.164CC..  trans-76.7166.1174.665.60000111.7C158 T164 F166 C186 S187C158-C183 HydrophobicContact CB-CB 4.19Å; C158-C183 PolarHBondContact SG-N 2.73Å; C158-C183 VanDerWaalsContact SG-SG 3.67Å; T164-C183 HydrophobicContact CG2-CB 3.71Å; F166-C183 HydrophobicContact CE1-CB 4.09Å; C183-C186 PolarHBondContact O-N 3.38Å; C183-C186 VanDerWaalsContact O-N 3.09Å; C183-S187 PolarHBondContact O-N 3.17Å; C183-S187 PolarHBondContact O-OG 3.17Å
184G98Very high97.5Very high20 Ų2032.6 Ų32.621%0.20618%0.18CC..SBendtrans-52.3-52.2-179.400000113.2H173 C186 S187 N188H173-G184 PolarHBondContact CD2-N 2.92Å; G184-C186 PolarHBondContact O-N 2.97Å; G184-S187 CarbonylContact O-C 3.51Å; G184-S187 PolarHBondContact O-N 2.76Å; G184-N188 PolarHBondContact O-N 3.03Å; G184-N188 VanDerWaalsContact O-N 3.12Å
185P98.4Very high97.2Very high89 Ų8937.3 Ų37.358%0.57820%0.202SC*.G310 helixtrans-58.5-32.3177.2-27.835.8000114.3S187P185-S187 VanDerWaalsContact C-N 3.26Å; P185-S187 PolarHBondContact O-N 3.33Å
186C98.7Very high97.1Very high10 Ų1039.7 Ų39.77%0.06821%0.213CC..G310 helixtrans-79.9-3.2178.5-77.30000114L160 V182 C183 G184 C204 L205L160-C186 HydrophobicContact CB-CB 4.1Å; L160-C186 HydrophobicContact CD2-CB 3.76Å; L160-C186 HydrophobicContact CG-CB 4.37Å; V182-C186 HydrophobicContact CB-CB 3.97Å; C183-C186 PolarHBondContact O-N 3.38Å; C183-C186 VanDerWaalsContact O-N 3.09Å; G184-C186 PolarHBondContact O-N 2.97Å; C186-C204 CarbonylContact O-C 3.35Å; C186-C204 WeakPolarHBondContact O-CA 3.36Å; C186-L205 PolarHBondContact O-N 2.78Å
187S98Very high96.9Very high0 Ų039.8 Ų39.80%022%0.218CC..G310 helixtrans-146.635.2-177.359.40000113.2V182 C183 G184 P185 K189 R202 V203V182-S187 VanDerWaalsContact CG2-CB 3.49Å; C183-S187 PolarHBondContact O-N 3.17Å; C183-S187 PolarHBondContact O-OG 3.17Å; G184-S187 CarbonylContact O-C 3.51Å; G184-S187 PolarHBondContact O-N 2.76Å; P185-S187 VanDerWaalsContact C-N 3.26Å; P185-S187 PolarHBondContact O-N 3.33Å; S187-K189 PolarHBondContact O-N 2.82Å; S187-R202 WeakPolarHBondContact O-CG 3.48Å; S187-R202 PolarHBondContact O-NH1 3.35Å; S187-V203 WeakPolarHBondContact CA-O 3.2Å
188N97.4Very high96.7Very high72 Ų7242.2 Ų42.239%0.38524%0.235SC..  trans-80.86.7-178.465.2-10.4000113.9G184 L205G184-N188 PolarHBondContact O-N 3.03Å; G184-N188 VanDerWaalsContact O-N 3.12Å; N188-L205 WeakPolarHBondContact OD1-CD2 3.41Å
189K97.2Very high96.6Very high45 Ų4545.5 Ų45.520%0.19624%0.244CC..EExtended strand (participates in β ladder)trans-113.5154.9175.9-63.2-67.7-172.5-179.70111.2S187 V203 L205 F208 E239S187-K189 PolarHBondContact O-N 2.82Å; K189-V203 PolarHBondContact O-N 3.37Å; K189-V203 VanDerWaalsContact O-N 3.1Å; K189-L205 HydrophobicContact CG-CD2 4.12Å; K189-F208 HydrophobicContact CB-CB 4.31Å; K189-F208 HydrophobicContact CB-CD1 4.34Å; K189-F208 HydrophobicContact CB-CD2 3.46Å; K189-F208 VanDerWaalsContact CB-CD2 3.46Å; K189-F208 HydrophobicContact CB-CE2 3.78Å; K189-F208 HydrophobicContact CB-CG 3.77Å; K189-F208 HydrophobicContact CB-CZ 4.34Å; K189-F208 HydrophobicContact CD-CZ 4.34Å; K189-F208 HydrophobicContact CG-CD1 4.23Å; K189-F208 HydrophobicContact CG-CD2 4.19Å; K189-F208 HydrophobicContact CG-CE1 4.33Å; K189-F208 HydrophobicContact CG-CE2 4.29Å; K189-F208 HydrophobicContact CG-CG 4.15Å; K189-F208 HydrophobicContact CG-CZ 4.36Å; K189-E239 IonicContact NZ-OE1 2.71Å; K189-E239 PolarHBondContact NZ-OE1 3.32Å
190R98Very high96.6Very high69 Ų6947.6 Ų47.626%0.2626%0.258SS..EExtended strand (participates in β ladder)trans-122.9148.9176.6-55.8-176.375.1111.4-6.2110.2P200 L201R190-P200 HydrophobicContact CB-CB 3.78Å; R190-P200 VanDerWaalsContact CZ-O 3.27Å; R190-P200 PolarHBondContact NE-O 2.86Å; R190-P200 PolarHBondContact NH2-O 3.24Å; R190-L201 CarbonylContact C-O 3.58Å; R190-L201 WeakPolarHBondContact CA-O 3.25Å
191F97.5Very high96.6Very high19 Ų1947.3 Ų47.38%0.08325%0.254CS..EExtended strand (participates in β ladder)trans-141.4142.1-179.5-159.9-85000110.4L193 L201 V203 F208 L211 K236F191-L193 HydrophobicContact CD1-CD2 4.28Å; F191-L193 PolarHBondContact O-N 3.08Å; F191-L201 PolarHBondContact N-O 2.91Å; F191-L201 PolarHBondContact O-N 3.46Å; F191-V203 HydrophobicContact CB-CG1 4.19Å; F191-V203 HydrophobicContact CB-CG2 3.85Å; F191-F208 HydrophobicContact CD2-CD2 4.16Å; F191-F208 HydrophobicContact CD2-CE2 4.14Å; F191-L211 HydrophobicContact CB-CD1 4.15Å; F191-L211 HydrophobicContact CD1-CB 4.01Å; F191-L211 HydrophobicContact CD1-CD1 3.72Å; F191-L211 HydrophobicContact CD1-CD2 4.37Å; F191-L211 HydrophobicContact CD1-CG 4.26Å; F191-L211 HydrophobicContact CD2-CB 3.89Å; F191-L211 HydrophobicContact CD2-CD1 4.47Å; F191-L211 HydrophobicContact CE1-CB 3.84Å; F191-L211 HydrophobicContact CE1-CD1 4.27Å; F191-L211 HydrophobicContact CE1-CD2 4.15Å; F191-L211 HydrophobicContact CE1-CG 4.32Å; F191-L211 HydrophobicContact CE2-CB 3.69Å; F191-L211 HydrophobicContact CG-CB 4.05Å; F191-L211 HydrophobicContact CG-CD1 3.85Å; F191-L211 HydrophobicContact CZ-CB 3.67Å; F191-L211 WeakPolarHBondContact CZ-O 3.47Å; F191-K236 HydrophobicContact CZ-CB 4.44Å
192L96.3Very high96.6Very high44 Ų4450.3 Ų50.323%0.2327%0.265CS..EExtended strand (participates in β ladder)trans-70.7117175.8-177.464.1000110.2P194 S197 N198 K236L192-P194 HydrophobicContact CG-CG 4.33Å; L192-P194 WeakPolarHBondContact O-CD 3.22Å; L192-S197 WeakPolarHBondContact CD1-O 3.36Å; L192-N198 WeakPolarHBondContact CD1-O 3.27Å; L192-K236 HydrophobicContact CB-CB 4.48Å; L192-K236 PolarHBondContact N-O 2.93Å
193L95.7Very high96.6Very high14 Ų1450.2 Ų50.27%0.07326%0.264CS..  trans-108.191.4173-59.2-179.4000107.8R176 K177 F191 H195 Q196 S197 L201 V203 L211R176-L193 HydrophobicContact CB-CD1 3.75Å; K177-L193 HydrophobicContact CB-CD1 4.31Å; K177-L193 HydrophobicContact CD-CD2 4.37Å; F191-L193 HydrophobicContact CD1-CD2 4.28Å; F191-L193 PolarHBondContact O-N 3.08Å; L193-H195 PolarHBondContact O-N 2.85Å; L193-H195 VanDerWaalsContact O-N 3.09Å; L193-Q196 HydrophobicContact CB-CB 4.21Å; L193-Q196 HydrophobicContact CB-CG 4.36Å; L193-Q196 PolarHBondContact O-N 3.03Å; L193-S197 PolarHBondContact O-N 3.21Å; L193-L201 HydrophobicContact CB-CD1 4.25Å; L193-L201 HydrophobicContact CD1-CB 4.41Å; L193-L201 HydrophobicContact CD1-CD1 4.24Å; L193-V203 HydrophobicContact CD1-CG1 4.45Å; L193-L211 HydrophobicContact CD2-CD1 3.98Å
194P93.2Very high96.6Very high86 Ų8650.5 Ų50.556%0.55827%0.266SS*.THydrogen-bonded Turntrans-59.5-32.1-163.1-26.635.5000114.5L192 Q196L192-P194 HydrophobicContact CG-CG 4.33Å; L192-P194 WeakPolarHBondContact O-CD 3.22Å; P194-Q196 VanDerWaalsContact C-N 3.27Å; P194-Q196 PolarHBondContact O-N 3.04Å
195H92.2Very high96.6Very high106 Ų10651.8 Ų51.849%0.49127%0.268SS..THydrogen-bonded Turntrans-75.4-13.8178.3-60101.5000113.9P105 T106 L193P105-H195 HydrophobicContact CB-CB 3.9Å; T106-H195 WeakPolarHBondContact CG2-O 3.35Å; L193-H195 PolarHBondContact O-N 2.85Å; L193-H195 VanDerWaalsContact O-N 3.09Å
196Q94.7Very high96.6Very high50 Ų5050.1 Ų50.123%0.23426%0.256CS..THydrogen-bonded Turntrans-107.9-36-178.4-62.7-175.421.500112.5P105 A146 R176 L193 P194 L201P105-Q196 WeakPolarHBondContact O-CG 3.5Å; A146-Q196 HydrophobicContact CB-CG 4.29Å; R176-Q196 PolarHBondContact O-NE2 2.98Å; R176-Q196 VanDerWaalsContact O-NE2 3.07Å; R176-Q196 PolarHBondContact O-OE1 3.44Å; L193-Q196 HydrophobicContact CB-CB 4.21Å; L193-Q196 HydrophobicContact CB-CG 4.36Å; L193-Q196 PolarHBondContact O-N 3.03Å; P194-Q196 VanDerWaalsContact C-N 3.27Å; P194-Q196 PolarHBondContact O-N 3.04Å; Q196-L201 HydrophobicContact CB-CD1 3.7Å
197S93.9Very high96.5Very high31 Ų3150.4 Ų50.422%0.21726%0.258CS..  trans-161.1154.5-178.5-172.10000111.4L192 L193 K199L192-S197 WeakPolarHBondContact CD1-O 3.36Å; L193-S197 PolarHBondContact O-N 3.21Å; S197-K199 VanDerWaalsContact C-N 3.28Å; S197-K199 PolarHBondContact OG-N 2.84Å
198N94Very high96.5Very high144 Ų14451.1 Ų51.177%0.7726%0.261SS*.SBendtrans-79.9-10.1165.363.1-18.4000113L192L192-N198 WeakPolarHBondContact CD1-O 3.27Å
199K95.4Very high96.5Very high120 Ų12049.4 Ų49.452%0.52225%0.251SS..SBendtrans-101.8149175.9-64.6-177.2178.5-175.10110.8S197 L201S197-K199 VanDerWaalsContact C-N 3.28Å; S197-K199 PolarHBondContact OG-N 2.84Å; K199-L201 PolarHBondContact O-N 3.44Å
200P96.9Very high96.4Very high44 Ų4451.4 Ų51.429%0.28627%0.267SS..EExtended strand (participates in β ladder)trans-58.4134.4171.4-24.834.9000112.1R190R190-P200 HydrophobicContact CB-CB 3.78Å; R190-P200 VanDerWaalsContact CZ-O 3.27Å; R190-P200 PolarHBondContact NE-O 2.86Å; R190-P200 PolarHBondContact NH2-O 3.24Å
201L97.6Very high96.3Very high27 Ų2750.3 Ų50.314%0.14127%0.266CS..EExtended strand (participates in β ladder)trans-111.3149.6-178.4-62.8179.3000111.3R176 R190 F191 L193 Q196 K199 V203R176-L201 HydrophobicContact CB-CB 3.89Å; R176-L201 HydrophobicContact CB-CD1 4.17Å; R176-L201 HydrophobicContact CG-CB 3.88Å; R176-L201 HydrophobicContact CG-CD1 4.12Å; R176-L201 HydrophobicContact CG-CG 4.47Å; R190-L201 CarbonylContact C-O 3.58Å; R190-L201 WeakPolarHBondContact CA-O 3.25Å; F191-L201 PolarHBondContact N-O 2.91Å; F191-L201 PolarHBondContact O-N 3.46Å; L193-L201 HydrophobicContact CB-CD1 4.25Å; L193-L201 HydrophobicContact CD1-CB 4.41Å; L193-L201 HydrophobicContact CD1-CD1 4.24Å; Q196-L201 HydrophobicContact CB-CD1 3.7Å; K199-L201 PolarHBondContact O-N 3.44Å; L201-V203 PolarHBondContact O-N 3.23Å
202R98.5Very high96.1Very high63 Ų6350.8 Ų50.824%0.23827%0.273CS..EExtended strand (participates in β ladder)trans-58.8127.5177.5-177.2-178.1-65.1-894.5111.5R176 S187R176-R202 WeakPolarHBondContact CB-O 3.49Å; R176-R202 WeakPolarHBondContact CD-O 3.35Å; R176-R202 PolarHBondContact N-O 3.33Å; S187-R202 WeakPolarHBondContact O-CG 3.48Å; S187-R202 PolarHBondContact O-NH1 3.35Å
203V98.5Very high95.7Very high0 Ų052 Ų520%030%0.297CS..EExtended strand (participates in β ladder)trans-128.4150.4174.2-68.40000110K177 S187 K189 F191 L193 L201 C207 F208 L211K177-V203 HydrophobicContact CB-CG1 4.03Å; S187-V203 WeakPolarHBondContact CA-O 3.2Å; K189-V203 PolarHBondContact O-N 3.37Å; K189-V203 VanDerWaalsContact O-N 3.1Å; F191-V203 HydrophobicContact CB-CG1 4.19Å; F191-V203 HydrophobicContact CB-CG2 3.85Å; L193-V203 HydrophobicContact CD1-CG1 4.45Å; L201-V203 PolarHBondContact O-N 3.23Å; V203-C207 HydrophobicContact CB-CB 4.1Å; V203-F208 HydrophobicContact CG2-CB 3.87Å; V203-F208 HydrophobicContact CG2-CD2 3.95Å; V203-F208 HydrophobicContact CG2-CG 4.42Å; V203-L211 HydrophobicContact CG1-CD1 4.31Å
204C98.6Very high94.9Very high7 Ų755.8 Ų55.85%0.04732%0.315CS..  trans-68.3158.1171.270.80000110.4L160 C175 V182 C186 T206 C207 F208L160-C204 HydrophobicContact CD2-CB 4.33Å; C175-C204 HydrophobicContact CB-CB 4.01Å; C175-C204 PolarHBondContact SG-N 3.18Å; V182-C204 HydrophobicContact CG1-CB 4.23Å; V182-C204 HydrophobicContact CG2-CB 4.19Å; C186-C204 CarbonylContact O-C 3.35Å; C186-C204 WeakPolarHBondContact O-CA 3.36Å; C204-T206 VanDerWaalsContact C-N 3.28Å; C204-T206 PolarHBondContact O-N 3Å; C204-C207 PolarHBondContact O-N 2.71Å; C204-C207 PolarHBondContact SG-N 3.32Å; C204-F208 PolarHBondContact O-N 3.26Å
205L97.8Very high93.5Very high47 Ų4757.4 Ų57.425%0.24633%0.326CS..Hα-helixtrans-56.7-39.4-177.3-69.7176.2000113L160 C186 N188 K189 F208 Q209L160-L205 HydrophobicContact CD2-CB 4.06Å; C186-L205 PolarHBondContact O-N 2.78Å; N188-L205 WeakPolarHBondContact OD1-CD2 3.41Å; K189-L205 HydrophobicContact CG-CD2 4.12Å; L205-F208 WeakPolarHBondContact O-CB 3.35Å; L205-F208 PolarHBondContact O-N 3.21Å; L205-Q209 WeakPolarHBondContact O-CG 3.15Å; L205-Q209 PolarHBondContact O-N 3.5Å
206T97.7Very high91.9Very high54 Ų5457.5 Ų57.533%0.33133%0.329SS..Hα-helixtrans-61.3-47.9175-52.60000111.7L160 C204 F208 Q209 T210L160-T206 WeakPolarHBondContact CD1-OG1 3.23Å; C204-T206 VanDerWaalsContact C-N 3.28Å; C204-T206 PolarHBondContact O-N 3Å; T206-F208 VanDerWaalsContact C-N 3.29Å; T206-F208 PolarHBondContact O-N 3.47Å; T206-Q209 PolarHBondContact O-N 3.23Å; T206-T210 PolarHBondContact O-N 3Å; T206-T210 PolarHBondContact O-OG1 3.31Å
207C97.8Very high90.1Very high16 Ų1659 Ų5911%0.10835%0.345CS..Hα-helixtrans-63.6-37.2177.1-78.30000111.8C175 K177 V203 C204 L211C175-C207 VanDerWaalsContact SG-SG 3.62Å; K177-C207 HydrophobicContact CB-CB 4.03Å; K177-C207 HydrophobicContact CG-CB 4.17Å; V203-C207 HydrophobicContact CB-CB 4.1Å; C204-C207 PolarHBondContact O-N 2.71Å; C204-C207 PolarHBondContact SG-N 3.32Å; C207-L211 WeakPolarHBondContact O-CB 3.09Å; C207-L211 WeakPolarHBondContact O-CD1 3.37Å; C207-L211 WeakPolarHBondContact O-CG 3.23Å; C207-L211 PolarHBondContact O-N 3.4Å
208F97.8Very high88.3Confident16 Ų1663.6 Ų63.67%0.0737%0.371CS..Hα-helixtrans-61.1-50.5175.6-173.2-95000111.1K189 F191 V203 C204 L205 T206 T210 L211 A212 Y237K189-F208 HydrophobicContact CB-CB 4.31Å; K189-F208 HydrophobicContact CB-CD1 4.34Å; K189-F208 HydrophobicContact CB-CD2 3.46Å; K189-F208 VanDerWaalsContact CB-CD2 3.46Å; K189-F208 HydrophobicContact CB-CE2 3.78Å; K189-F208 HydrophobicContact CB-CG 3.77Å; K189-F208 HydrophobicContact CB-CZ 4.34Å; K189-F208 HydrophobicContact CD-CZ 4.34Å; K189-F208 HydrophobicContact CG-CD1 4.23Å; K189-F208 HydrophobicContact CG-CD2 4.19Å; K189-F208 HydrophobicContact CG-CE1 4.33Å; K189-F208 HydrophobicContact CG-CE2 4.29Å; K189-F208 HydrophobicContact CG-CG 4.15Å; K189-F208 HydrophobicContact CG-CZ 4.36Å; F191-F208 HydrophobicContact CD2-CD2 4.16Å; F191-F208 HydrophobicContact CD2-CE2 4.14Å; V203-F208 HydrophobicContact CG2-CB 3.87Å; V203-F208 HydrophobicContact CG2-CD2 3.95Å; V203-F208 HydrophobicContact CG2-CG 4.42Å; C204-F208 PolarHBondContact O-N 3.26Å; L205-F208 WeakPolarHBondContact O-CB 3.35Å; L205-F208 PolarHBondContact O-N 3.21Å; T206-F208 VanDerWaalsContact C-N 3.29Å; T206-F208 PolarHBondContact O-N 3.47Å; F208-T210 PolarHBondContact O-N 3.01Å; F208-L211 PolarHBondContact O-N 3.09Å; F208-A212 HydrophobicContact CE1-CB 4.41Å; F208-A212 VanDerWaalsContact O-CB 3.23Å; F208-A212 WeakPolarHBondContact O-CB 3.44Å; F208-A212 PolarHBondContact O-N 3.41Å; F208-Y237 HydrophobicContact CZ-CD2 4.36Å; F208-Y237 HydrophobicContact CZ-CG 4.41Å
209Q96.3Very high86.2Confident36 Ų3660.5 Ų60.517%0.16836%0.36CS..Hα-helixtrans-57.4-48.8177.6-71.6167.9-11.100111.4L205 T206 L211 A212 G213 M214 S217L205-Q209 WeakPolarHBondContact O-CG 3.15Å; L205-Q209 PolarHBondContact O-N 3.5Å; T206-Q209 PolarHBondContact O-N 3.23Å; Q209-L211 PolarHBondContact O-N 3.19Å; Q209-A212 PolarHBondContact O-N 3.32Å; Q209-G213 PolarHBondContact O-N 3Å; Q209-G213 VanDerWaalsContact O-N 3.15Å; Q209-M214 HydrophobicContact CB-CB 4.36Å; Q209-M214 PolarHBondContact O-N 3.12Å; Q209-S217 PolarHBondContact NE2-O 3.21Å
210T96Very high83.5Confident86 Ų8658.6 Ų58.653%0.52837%0.367SS..Hα-helixtrans-60.7-42.7178-54.50000112.5T206 F208 G213T206-T210 PolarHBondContact O-N 3Å; T206-T210 PolarHBondContact O-OG1 3.31Å; F208-T210 PolarHBondContact O-N 3.01Å; T210-G213 PolarHBondContact O-N 2.93Å
211L94.9Very high80.8Confident46 Ų4662.4 Ų62.424%0.24139%0.391CS..Hα-helixtrans-72.6-33.3-179.2-75.4167.9000112.8K177 F191 L193 V203 C207 F208 Q209 G213K177-L211 HydrophobicContact CB-CD1 4.33Å; K177-L211 HydrophobicContact CG-CD1 4.15Å; K177-L211 VanDerWaalsContact NZ-CD2 3.34Å; F191-L211 HydrophobicContact CB-CD1 4.15Å; F191-L211 HydrophobicContact CD1-CB 4.01Å; F191-L211 HydrophobicContact CD1-CD1 3.72Å; F191-L211 HydrophobicContact CD1-CD2 4.37Å; F191-L211 HydrophobicContact CD1-CG 4.26Å; F191-L211 HydrophobicContact CD2-CB 3.89Å; F191-L211 HydrophobicContact CD2-CD1 4.47Å; F191-L211 HydrophobicContact CE1-CB 3.84Å; F191-L211 HydrophobicContact CE1-CD1 4.27Å; F191-L211 HydrophobicContact CE1-CD2 4.15Å; F191-L211 HydrophobicContact CE1-CG 4.32Å; F191-L211 HydrophobicContact CE2-CB 3.69Å; F191-L211 HydrophobicContact CG-CB 4.05Å; F191-L211 HydrophobicContact CG-CD1 3.85Å; F191-L211 HydrophobicContact CZ-CB 3.67Å; F191-L211 WeakPolarHBondContact CZ-O 3.47Å; L193-L211 HydrophobicContact CD2-CD1 3.98Å; V203-L211 HydrophobicContact CG1-CD1 4.31Å; C207-L211 WeakPolarHBondContact O-CB 3.09Å; C207-L211 WeakPolarHBondContact O-CD1 3.37Å; C207-L211 WeakPolarHBondContact O-CG 3.23Å; C207-L211 PolarHBondContact O-N 3.4Å; F208-L211 PolarHBondContact O-N 3.09Å; Q209-L211 PolarHBondContact O-N 3.19Å; L211-G213 VanDerWaalsContact C-N 3.27Å
212A93.3Very high78Confident29 Ų2966.4 Ų66.424%0.2443%0.428CS..Hα-helixtrans-81.5-3.717800000113.2F208 Q209 M214F208-A212 HydrophobicContact CE1-CB 4.41Å; F208-A212 VanDerWaalsContact O-CB 3.23Å; F208-A212 WeakPolarHBondContact O-CB 3.44Å; F208-A212 PolarHBondContact O-N 3.41Å; Q209-A212 PolarHBondContact O-N 3.32Å; A212-M214 HydrophobicContact CB-CE 4.21Å; A212-M214 HydrophobicContact CB-CG 4.02Å; A212-M214 HydrophobicContact CB-SD 4.28Å; A212-M214 PolarHBondContact O-N 2.84Å
213G89.3Confident75.1Confident70 Ų7067.8 Ų67.872%0.72245%0.453SS*.THydrogen-bonded Turntrans68.521.8-175.300000113.5Q209 T210 L211Q209-G213 PolarHBondContact O-N 3Å; Q209-G213 VanDerWaalsContact O-N 3.15Å; T210-G213 PolarHBondContact O-N 2.93Å; L211-G213 VanDerWaalsContact C-N 3.27Å
214M77.6Confident72.1Confident93 Ų9372.6 Ų72.646%0.45849%0.493SS..  trans-84.5147177.1-65.3179.5-179.800110.6Q209 A212 I216Q209-M214 HydrophobicContact CB-CB 4.36Å; Q209-M214 PolarHBondContact O-N 3.12Å; A212-M214 HydrophobicContact CB-CE 4.21Å; A212-M214 HydrophobicContact CB-CG 4.02Å; A212-M214 HydrophobicContact CB-SD 4.28Å; A212-M214 PolarHBondContact O-N 2.84Å; M214-I216 PolarHBondContact O-N 3.15Å
215P65Low69.1Low120 Ų12077.5 Ų77.578%0.77953%0.534SS*.  trans-58.9134.5169.822.4-29.5000110.3S217P215-S217 PolarHBondContact O-N 3.48Å
216I58.1Low66.1Low109 Ų10979.9 Ų79.956%0.55956%0.561SS**  trans-69.9100.3-177.3-58.4170.9000108.6M214M214-I216 PolarHBondContact O-N 3.15Å
217S56.1Low63.3Low82 Ų8282.5 Ų82.557%0.57359%0.587SS**  trans-95.2110.4169.1-1730000108.7Q209 P215 C219Q209-S217 PolarHBondContact NE2-O 3.21Å; P215-S217 PolarHBondContact O-N 3.48Å; S217-C219 PolarHBondContact O-N 3.36Å
218V57.5Low60.4Low126 Ų12686.6 Ų86.676%0.76462%0.623SS**  trans-60.6121.7169.9-920000108.5A220V218-A220 PolarHBondContact O-N 3.4Å
219C48.9Very low57.5Low80 Ų8091.4 Ų91.454%0.54166%0.658SS.*  trans-42.797.8-177.537.30000114.1S217S217-C219 PolarHBondContact O-N 3.36Å
220A38.2Very low54.7Low80 Ų8095 Ų9566%0.66169%0.687SS**  trans-87.9152.6152.100000109V218 A222V218-A220 PolarHBondContact O-N 3.4Å; A220-A222 PolarHBondContact O-N 2.85Å
221P41.2Very low51.7Low123 Ų12395.9 Ų95.980%0.79970%0.697SS**  trans-59.7139.7-175.4-15.628.8000111A223P221-A223 PolarHBondContact O-N 2.94Å
222A39.8Very low49Very low112 Ų11298.9 Ų98.993%0.92673%0.728SS**  trans-53.8110.7-177.600000111.9A220A220-A222 PolarHBondContact O-N 2.85Å
223A35.7Very low46.7Very low92 Ų92103.7 Ų103.776%0.7675%0.75SS**  trans-140.7125.7161.500000108.8P221P221-A223 PolarHBondContact O-N 2.94Å
224A36.8Very low44.8Very low100 Ų100107.6 Ų107.683%0.82676%0.755SS**  trans61.696.2167.700000117.6
225A35.8Very low43.4Very low111 Ų111108.4 Ų108.492%0.91776%0.76SS**  trans-67125.315500000109.5
226A34.5Very low43.4Very low97 Ų97108.6 Ų108.680%0.80275%0.749SS**  trans-137.7137.6161.700000109.1
227A37.6Very low43.8Very low108 Ų108107.8 Ų107.889%0.89374%0.74SS**  trans-50.6138.3-167.100000115.4
228A37.6Very low44.1Very low103 Ų103110.7 Ų110.785%0.85174%0.742SS**  trans-138.5108.1154.600000108.9
229S37.8Very low43.8Very low116 Ų116111.3 Ų111.381%0.81174%0.737SS**  trans-79128.5173.250.90000111
230S36.1Very low43.8Very low111 Ų111109.9 Ų109.978%0.77673%0.728SS**  trans-170.5132.3144.151.60000114
231S34.6Very low43.9Very low105 Ų105114.9 Ų114.973%0.73474%0.737SS**  trans48.3110.9146.4570000121.3N233S231-N233 PolarHBondContact O-N 3.42Å
232A37.2Very low43.8Very low109 Ų109115.5 Ų115.590%0.90173%0.734SS**  trans17.691.9141.300000116.5
233N45.9Very low43.9Very low130 Ų130114.2 Ų114.270%0.69572%0.716SS**  trans-129133.7162-153.14.2000107.3S231 N235S231-N233 PolarHBondContact O-N 3.42Å; N233-N235 PolarHBondContact O-N 2.92Å; N233-N235 PolarHBondContact O-OD1 3.25Å
234D48.3Very low44.1Very low153 Ų153119.2 Ų119.282%0.81872%0.724SS**  trans-54.897.9-179.9-80.7-40.2000109.5K236D234-K236 PolarHBondContact O-N 3Å
235N49.4Very low44Very low109 Ų109119.2 Ų119.258%0.58371%0.714SS**  trans-67101.4-164.4-89.8-12.3000110.9N233 Y237N233-N235 PolarHBondContact O-N 2.92Å; N233-N235 PolarHBondContact O-OD1 3.25Å; N235-Y237 HydrophobicContact CB-CE1 4.35Å; N235-Y237 WeakPolarHBondContact OD1-CE1 3.47Å; N235-Y237 PolarHBondContact OD1-OH 3.44Å
236K64.5Low44.3Very low124 Ų124119.5 Ų119.554%0.53971%0.709SS.*  trans-91.27.4172.1-69.3-178.8-177.5173.20114F191 L192 D234F191-K236 HydrophobicContact CZ-CB 4.44Å; L192-K236 HydrophobicContact CB-CB 4.48Å; L192-K236 PolarHBondContact N-O 2.93Å; D234-K236 PolarHBondContact O-N 3Å
237Y66.2Low44.2Very low92 Ų92116.8 Ų116.836%0.36169%0.691SS.*EExtended strand (participates in β ladder)trans-118.2149.6-179.863-86.7000110.6F208 N235F208-Y237 HydrophobicContact CZ-CD2 4.36Å; F208-Y237 HydrophobicContact CZ-CG 4.41Å; N235-Y237 HydrophobicContact CB-CE1 4.35Å; N235-Y237 WeakPolarHBondContact OD1-CE1 3.47Å; N235-Y237 PolarHBondContact OD1-OH 3.44Å
238F62.1Low44.1Very low143 Ų143120.7 Ų120.763%0.62769%0.69SS**EExtended strand (participates in β ladder)trans-123.8128.7-179.9-159.4-94.8000108.9S240F238-S240 PolarHBondContact O-N 3.27Å
239E52.1Low44.1Very low139 Ų139122.1 Ų122.165%0.6568%0.68SS**  trans-92.595.8176.6-166.4142.1-124.200108.1K189K189-E239 IonicContact NZ-OE1 2.71Å; K189-E239 PolarHBondContact NZ-OE1 3.32Å
240S49.1Very low44.2Very low50 Ų50120.5 Ų120.535%0.3566%0.662SS.*  trans-85.7123.3172.756.60000109.8F238F238-S240 PolarHBondContact O-N 3.27Å
241E39.9Very low44.1Very low185 Ų185120.4 Ų120.486%0.86466%0.661SS**  trans-62.6135.5164.6-66.9-177.8139.100109.6P243E241-P243 WeakPolarHBondContact O-CD 3.35Å; E241-P243 VanDerWaalsContact O-N 3.16Å
242N39.3Very low44.6Very low137 Ų137116.7 Ų116.773%0.73364%0.635SS**  trans-41.2110.8-174.3-110.1-4.3000113.4
243P42.2Very low44.7Very low85 Ų85117.1 Ų117.155%0.55262%0.622SS**  trans-103.9102.3157.918.24000106.3E241 T245E241-P243 WeakPolarHBondContact O-CD 3.35Å; E241-P243 VanDerWaalsContact O-N 3.16Å; P243-T245 HydrophobicContact CB-CG2 3.9Å; P243-T245 PolarHBondContact O-N 2.87Å
244E38.5Very low44.7Very low196 Ų196112.1 Ų112.192%0.91660%0.595SS**  trans-66.660.7154.8-65.8-167.3141.400108.4
245T36.4Very low44.2Very low101 Ų101109 Ų10962%0.6258%0.579SS**  trans-111.9102.4169-165.30000107P243 G247P243-T245 HydrophobicContact CB-CG2 3.9Å; P243-T245 PolarHBondContact O-N 2.87Å; T245-G247 PolarHBondContact O-N 3.4Å
246S41.3Very low43.5Very low117 Ų117110.2 Ų110.282%0.81859%0.585SS**  trans-68.478.1163.653.90000107.9
247G32.2Very low42.1Very low40 Ų40110.3 Ų110.341%0.41259%0.592SS.*  trans-162.5107.6-176.900000110.6T245T245-G247 PolarHBondContact O-N 3.4Å
248E36.5Very low40.6Very low190 Ų190117 Ų11789%0.88862%0.616SS**SBendtrans61.373.9137.9-53.4-179.7-175.800117.4
249E36.9Very low39.4Very low133 Ų133114.8 Ų114.862%0.62162%0.615SS**  trans-155.149.2139-72.1-156.7162.100108.9S251E249-S251 VanDerWaalsContact C-N 3.25Å; E249-S251 PolarHBondContact O-N 2.95Å
250D39.1Very low38.6Very low81 Ų81117.4 Ų117.443%0.43363%0.627SS.*  trans-94.565.6168.6-142.333.9000107.1R47 R176 S252R47-D250 IonicContact CZ-OD2 2.96Å; R47-D250 IonicContact NH1-OD1 3.17Å; R47-D250 IonicContact NH1-OD2 3.69Å; R47-D250 PolarHBondContact NH1-OD2 3.45Å; R47-D250 IonicContact NH2-OD2 3.39Å; R47-D250 PolarHBondContact NH2-OD2 3.07Å; R176-D250 IonicContact NH2-OD1 3.77Å; R176-D250 PolarHBondContact NH2-OD1 3.03Å; D250-S252 PolarHBondContact O-N 3.18Å
251S35.5Very low38Very low110 Ų110122.5 Ų122.577%0.76965%0.649SS**  trans-69.766.6169.5170.80000109.4E249E249-S251 VanDerWaalsContact C-N 3.25Å; E249-S251 PolarHBondContact O-N 2.95Å
252S44.3Very low37.8Very low27 Ų27122.9 Ų122.919%0.18965%0.651CS.*  trans-129.992.3146.957.30000103.9R47 D250 D254R47-S252 VanDerWaalsContact CZ-OG 3.27Å; R47-S252 PolarHBondContact NH2-OG 3.44Å; D250-S252 PolarHBondContact O-N 3.18Å; S252-D254 PolarHBondContact O-N 2.8Å
253D38.4Very low37.6Very low118 Ų118122.1 Ų122.163%0.63165%0.652SS**  trans-56.563.3-179.6-62.8-44000112.7K76K76-D253 HydrophobicContact CD-CB 4.35Å; K76-D253 VanDerWaalsContact CD-O 3.28Å; K76-D253 WeakPolarHBondContact CD-O 3.48Å; K76-D253 WeakPolarHBondContact CE-O 3.23Å; K76-D253 PolarHBondContact NZ-O 3.48Å
254D46.5Very low37.2Very low24 Ų24122.3 Ų122.313%0.12866%0.661CS.*  trans-118.42.7-177.2-84.3-44.8000113.5K51 R53 K107 S252K51-D254 PolarHBondContact NZ-O 3.14Å; R53-D254 IonicContact NH2-OD1 2.74Å; K107-D254 IonicContact NZ-OD2 3.51Å; S252-D254 PolarHBondContact O-N 2.8Å
255D37.3Very low37Very low88 Ų88118.4 Ų118.447%0.47165%0.652SS.*  trans-109.469179-74.8-23.3000112K48K48-D255 IonicContact NZ-OD1 3.27Å; K48-D255 PolarHBondContact NZ-OD1 2.98Å; K48-D255 IonicContact NZ-OD2 3.4Å; K48-D255 PolarHBondContact NZ-OD2 2.85Å
256D36.2Very low37.2Very low134 Ų134119.4 Ų119.472%0.71766%0.66SS**  trans-124.5102.4152.3-89.4-46.8000107.4R258D256-R258 PolarHBondContact O-N 3.41Å
257D35.2Very low37.2Very low127 Ų127122.8 Ų122.868%0.67966%0.663SS**  trans-9478.5178.1-159.943.4000108.2K49K49-D257 IonicContact NZ-OD1 2.7Å; K49-D257 PolarHBondContact NZ-OD1 3.29Å
258R34.5Very low37.6Very low232 Ų232129.6 Ų129.688%0.87568%0.684SS**  trans-150.873.2167.9-71.6-165.3178.2-176.7-0.6111.5D256D256-R258 PolarHBondContact O-N 3.41Å
259T36.9Very low38.2Very low97 Ų97126.3 Ų126.360%0.59568%0.677SS**  trans-150.691157.248.70000108.3L261T259-L261 PolarHBondContact O-N 3Å
260E34.8Very low38.7Very low194 Ų194128.9 Ų128.991%0.90769%0.689SS**  trans-64.1120.5155.7-79.9174.8131.400107.3Q262E260-Q262 PolarHBondContact O-N 3.05Å
261L36.9Very low39.6Very low156 Ų156137 Ų13782%0.81772%0.724SS**  trans-64.4103.8168-10282.6000107.7T259 T263T259-L261 PolarHBondContact O-N 3Å; L261-T263 PolarHBondContact O-N 3.32Å
262Q34.6Very low39.9Very low193 Ų193138.3 Ų138.390%0.90272%0.721SS**  trans-73.5101.8156.9-78.2179.22.600107.5E260 A264E260-Q262 PolarHBondContact O-N 3.05Å; Q262-A264 PolarHBondContact O-N 3.06Å
263T35.7Very low39.6Very low121 Ų121144.2 Ų144.274%0.74275%0.749SS**PPolyproline II helixtrans-65.1122.516547.10000108.6L261L261-T263 PolarHBondContact O-N 3.32Å
264A33.9Very low39.7Very low90 Ų90145.6 Ų145.674%0.74476%0.756SS**PPolyproline II helixtrans-63.1141.2171.600000109.9Q262Q262-A264 PolarHBondContact O-N 3.06Å
265P34.1Very low39.3Very low114 Ų114152.8 Ų152.874%0.7479%0.793SS**PPolyproline II helixtrans-69.1153.4178.6-8.224000111
266P40.8Very low39.4Very low121 Ų121156.8 Ų156.879%0.78681%0.813SS**PPolyproline II helixtrans-64.7136.5178.326-31.3000111.2E268P266-E268 PolarHBondContact O-N 3.5Å
267E41.5Very low39.6Very low189 Ų189158.3 Ų158.388%0.88382%0.819SS**  trans-64.1114.4172.8-69.4178.9144.300109.5V269E267-V269 PolarHBondContact O-N 2.95Å
268E41Very low39.9Very low182 Ų182160.6 Ų160.685%0.8583%0.829SS**  trans-68.9115.6169.8-77.9-179.715500109.3P266 Q270P266-E268 PolarHBondContact O-N 3.5Å; E268-Q270 PolarHBondContact O-N 3.4Å; E268-Q270 VanDerWaalsContact O-N 3.14Å
269V47.7Very low40.4Very low122 Ų122155.1 Ų155.174%0.73983%0.826SS**  trans-69.4104.1170.2178.10000107.7E267 H271E267-V269 PolarHBondContact O-N 2.95Å; V269-H271 PolarHBondContact O-N 2.9Å
270Q48.2Very low40.7Very low186 Ų186159.9 Ų159.987%0.86985%0.845SS**  trans-75.1115.8167.6-70.9-177.1-20.500108.6E268E268-Q270 PolarHBondContact O-N 3.4Å; E268-Q270 VanDerWaalsContact O-N 3.14Å
271H58.9Low41.2Very low251 Ų251156.8 Ų156.8100%1.16284%0.84SS**  trans-72.50167.6-79.6-64.8000111.7V269V269-H271 PolarHBondContact O-N 2.9Å

Retrieved 271 of 271 residues in 95.9 ms (Link to these results)

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