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Urease accessory protein UreE

Involved in urease metallocenter assembly. Binds nickel. Probably functions as a nickel donor during metallocenter assembly.

AlphaFold DB (Q2G2K8), UniProt , Accession Q99RY1, Species STAAM (Staphylococcus aureus (strain Mu50 / ATCC 700699)), Gene ureE, Length 150 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
1M93.3Very high95Very high101 Ų10167.5 Ų67.550%0.49837%0.369SS..  01530179.7-177-74.800109.6E46 G48 Y64 I71M1-E46 PolarHBondContact N-O 2.95Å; M1-G48 PolarHBondContact O-N 3.4Å; M1-Y64 HydrophobicContact CE-CD1 4.18Å; M1-Y64 HydrophobicContact CE-CD2 3.73Å; M1-Y64 HydrophobicContact CE-CE1 4.14Å; M1-Y64 HydrophobicContact CE-CE2 3.71Å; M1-Y64 HydrophobicContact CE-CG 3.97Å; M1-Y64 HydrophobicContact SD-CD1 4.5Å; M1-Y64 HydrophobicContact SD-CD2 3.64Å; M1-Y64 HydrophobicContact SD-CE2 4.21Å; M1-Y64 HydrophobicContact SD-CG 3.8Å; M1-I71 HydrophobicContact SD-CD1 4.49Å
2I96.5Very high94.7Very high101 Ų10173.3 Ų73.352%0.51840%0.4SS..EExtended strand (participates in β ladder)trans-119.5129.3171.6-57.9-64.6000109.2E4 G48I2-E4 HydrophobicContact CG2-CG 3.96Å; I2-G48 CarbonylContact C-O 3.57Å; I2-G48 VanDerWaalsContact CA-O 3.27Å; I2-G48 WeakPolarHBondContact CA-O 3.38Å
3V96.8Very high94.4Very high7 Ų769.4 Ų69.44%0.04238%0.378CS..EExtended strand (participates in β ladder)trans-108.8117.1178.9174.20000108.5E5 I47 G48 R50 L63V3-E5 WeakPolarHBondContact CG1-O 3.25Å; V3-I47 HydrophobicContact CB-CG2 4.33Å; V3-I47 HydrophobicContact CG2-CG2 3.63Å; V3-G48 PolarHBondContact N-O 3.29Å; V3-R50 PolarHBondContact O-N 3.08Å; V3-L63 HydrophobicContact CG1-CB 4.17Å; V3-L63 HydrophobicContact CG1-CD2 4.23Å; V3-L63 WeakPolarHBondContact CG1-O 3.39Å; V3-L63 HydrophobicContact CG2-CB 4.18Å; V3-L63 WeakPolarHBondContact CG2-O 3.31Å
4E96.6Very high94Very high80 Ų8067.9 Ų67.937%0.37438%0.375SS..  trans-108.7-10.3-176.3-59.8-169.2117.400113.9I2 R50 L51 K52I2-E4 HydrophobicContact CG2-CG 3.96Å; E4-R50 VanDerWaalsContact CA-O 3.32Å; E4-R50 WeakPolarHBondContact CA-O 2.94Å; E4-L51 WeakPolarHBondContact O-CA 3.5Å; E4-K52 HydrophobicContact CB-CD 4.24Å; E4-K52 HydrophobicContact CB-CG 4.27Å; E4-K52 PolarHBondContact O-N 2.8Å; E4-K52 WeakPolarHBondContact OE1-CE 3.47Å; E4-K52 IonicContact OE1-NZ 3.86Å; E4-K52 WeakPolarHBondContact OE2-CE 3.47Å; E4-K52 IonicContact OE2-NZ 2.69Å; E4-K52 PolarHBondContact OE2-NZ 3.13Å
5E96.3Very high93.6Very high120 Ų12072 Ų7256%0.56140%0.396SS*.SBendtrans-151.9156.9-177.765.7-176.6-167.400110.5V3 Q7V3-E5 WeakPolarHBondContact CG1-O 3.25Å; E5-Q7 PolarHBondContact OE1-NE2 2.76Å
6I95.8Very high93.1Very high41 Ų4173.3 Ų73.321%0.2141%0.412CS..  trans-93.2127.8177.4-56-57.5000109G8 L51 I55 L57 D61 L63I6-G8 VanDerWaalsContact C-N 3.34Å; I6-G8 VanDerWaalsContact CG2-O 3.3Å; I6-G8 WeakPolarHBondContact CG2-O 3.21Å; I6-L51 HydrophobicContact CD1-CD1 4.37Å; I6-L51 HydrophobicContact CD1-CD2 3.85Å; I6-L51 HydrophobicContact CG1-CD2 4.23Å; I6-I55 HydrophobicContact CG1-CD1 4.1Å; I6-L57 HydrophobicContact CD1-CD2 3.53Å; I6-D61 HydrophobicContact CD1-CB 4.41Å; I6-D61 HydrophobicContact CG2-CB 3.83Å; I6-L63 HydrophobicContact CD1-CD2 3.75Å
7Q95.1Very high92.8Very high110 Ų11072.9 Ų72.951%0.51441%0.406SS..  trans-82.3-13.6-175-61.6-61.5-46.500113.2E5 I62E5-Q7 PolarHBondContact OE1-NE2 2.76Å; Q7-I62 HydrophobicContact CB-CB 4.32Å; Q7-I62 HydrophobicContact CB-CG2 4.1Å; Q7-I62 PolarHBondContact N-O 3.45Å
8G95Very high92.6Very high29 Ų2975.6 Ų75.630%0.29941%0.413SS..EExtended strand (participates in β ladder)trans154.5-164.1-178.500000111.2I6 I62I6-G8 VanDerWaalsContact C-N 3.34Å; I6-G8 VanDerWaalsContact CG2-O 3.3Å; I6-G8 WeakPolarHBondContact CG2-O 3.21Å; G8-I62 PolarHBondContact O-N 3.39Å
9N95.2Very high92.4Very high30 Ų3080.4 Ų80.416%0.1643%0.432CS..EExtended strand (participates in β ladder)trans-135.9143.3175.7-172.6-79.5000109.9A11 N12 Y59 G60 D61N9-A11 PolarHBondContact O-N 2.7Å; N9-A11 VanDerWaalsContact OD1-CB 3.25Å; N9-A11 WeakPolarHBondContact OD1-CB 3.38Å; N9-A11 PolarHBondContact OD1-N 3.45Å; N9-N12 PolarHBondContact O-N 3.26Å; N9-Y59 PolarHBondContact ND2-O 2.9Å; N9-G60 CarbonylContact C-O 3.59Å; N9-G60 VanDerWaalsContact CA-O 3.32Å; N9-G60 WeakPolarHBondContact CA-O 3.19Å; N9-G60 PolarHBondContact ND2-O 2.85Å; N9-D61 PolarHBondContact ND2-N 2.92Å; N9-D61 PolarHBondContact ND2-OD1 2.96Å
10I93.4Very high92.4Very high42 Ų4278.8 Ų78.822%0.21542%0.421CS..G310 helixtrans-55.8-26.4-178.765.6-177.6000113.5N12 L13 Y59 G60 I62 I72I10-N12 PolarHBondContact O-N 2.97Å; I10-L13 HydrophobicContact CB-CD1 3.97Å; I10-L13 HydrophobicContact CG2-CD1 4.01Å; I10-L13 PolarHBondContact O-N 3.48Å; I10-Y59 HydrophobicContact CD1-CE1 4.31Å; I10-G60 WeakPolarHBondContact CG2-O 3.11Å; I10-G60 PolarHBondContact N-O 2.93Å; I10-I62 HydrophobicContact CG2-CG1 4.31Å; I10-I72 HydrophobicContact CD1-CD1 4.46Å; I10-I72 HydrophobicContact CG2-CB 4.25Å; I10-I72 HydrophobicContact CG2-CD1 4Å; I10-I72 HydrophobicContact CG2-CG2 3.75Å
11A90.8Very high92.6Very high81 Ų8179.5 Ų79.567%0.66942%0.421SS*.G310 helixtrans-61.1-23.7176.100000112.9N9N9-A11 PolarHBondContact O-N 2.7Å; N9-A11 VanDerWaalsContact OD1-CB 3.25Å; N9-A11 WeakPolarHBondContact OD1-CB 3.38Å; N9-A11 PolarHBondContact OD1-N 3.45Å
12N92Very high92.7Very high138 Ų13876.9 Ų76.974%0.73841%0.411SS*.G310 helixtrans-105.67.1-175.7-59.2-37.1000113.4N9 I10N9-N12 PolarHBondContact O-N 3.26Å; I10-N12 PolarHBondContact O-N 2.97Å
13L90Very high92.8Very high22 Ų2272.9 Ų72.912%0.11539%0.39CS..  trans-68.6135.8-178.6-70.4173.7000112.3I10 E17 K18 I62 M70I10-L13 HydrophobicContact CB-CD1 3.97Å; I10-L13 HydrophobicContact CG2-CD1 4.01Å; I10-L13 PolarHBondContact O-N 3.48Å; L13-E17 HydrophobicContact CB-CB 4.34Å; L13-E17 HydrophobicContact CD2-CB 3.75Å; L13-E17 HydrophobicContact CD2-CG 4.41Å; L13-K18 HydrophobicContact CB-CG 4.04Å; L13-K18 HydrophobicContact CD1-CG 4.49Å; L13-K18 WeakPolarHBondContact O-CE 3.48Å; L13-I62 HydrophobicContact CD2-CD1 3.68Å; L13-I62 HydrophobicContact CG-CD1 4.28Å; L13-M70 HydrophobicContact CD1-CE 3.76Å; L13-M70 HydrophobicContact CD1-SD 4.21Å; L13-M70 HydrophobicContact CD2-SD 4.01Å
14S89.4Confident92.8Very high48 Ų4875.5 Ų75.534%0.33640%0.401SS..  trans-66.3161.1166.568.30000111.6S16 E17 K18S14-S16 PolarHBondContact O-N 3.41Å; S14-S16 PolarHBondContact OG-OG 3.41Å; S14-E17 VanDerWaalsContact CB-OE2 3.26Å; S14-E17 WeakPolarHBondContact CB-OE2 3.17Å; S14-E17 PolarHBondContact N-OE2 3.12Å; S14-E17 PolarHBondContact O-N 3.09Å; S14-E17 VanDerWaalsContact O-N 3.16Å; S14-E17 VanDerWaalsContact OG-CD 3.29Å; S14-E17 VanDerWaalsContact OG-CG 3.28Å; S14-E17 WeakPolarHBondContact OG-CG 3.5Å; S14-E17 PolarHBondContact OG-N 3Å; S14-E17 PolarHBondContact OG-OE2 3.16Å; S14-K18 WeakPolarHBondContact O-CG 3.41Å; S14-K18 PolarHBondContact O-N 3.33Å
15N88.2Confident92.8Very high130 Ų13071.8 Ų71.870%0.69538%0.384SS*.THydrogen-bonded Turntrans-61-30.8178.2-71.3-21.9000113.1
16S85.9Confident92.7Very high92 Ų9271.6 Ų71.664%0.64338%0.379SS*.THydrogen-bonded Turntrans-69.5-39.4175.540.50000112.3S14 K18 Q19S14-S16 PolarHBondContact O-N 3.41Å; S14-S16 PolarHBondContact OG-OG 3.41Å; S16-K18 VanDerWaalsContact C-N 3.32Å; S16-K18 PolarHBondContact O-N 3Å; S16-Q19 PolarHBondContact O-N 2.93Å
17E88Confident92.6Very high68 Ų6869.9 Ų69.932%0.31837%0.37SS..G310 helixtrans-72.1-28.4-178.8-66.1163.211900112.5L13 S14 Q19 K20L13-E17 HydrophobicContact CB-CB 4.34Å; L13-E17 HydrophobicContact CD2-CB 3.75Å; L13-E17 HydrophobicContact CD2-CG 4.41Å; S14-E17 VanDerWaalsContact CB-OE2 3.26Å; S14-E17 WeakPolarHBondContact CB-OE2 3.17Å; S14-E17 PolarHBondContact N-OE2 3.12Å; S14-E17 PolarHBondContact O-N 3.09Å; S14-E17 VanDerWaalsContact O-N 3.16Å; S14-E17 VanDerWaalsContact OG-CD 3.29Å; S14-E17 VanDerWaalsContact OG-CG 3.28Å; S14-E17 WeakPolarHBondContact OG-CG 3.5Å; S14-E17 PolarHBondContact OG-N 3Å; S14-E17 PolarHBondContact OG-OE2 3.16Å; E17-Q19 PolarHBondContact O-N 3.35Å; E17-Q19 VanDerWaalsContact O-N 3.09Å; E17-K20 WeakPolarHBondContact O-CB 3.37Å; E17-K20 WeakPolarHBondContact O-CG 3.44Å; E17-K20 PolarHBondContact O-N 2.95Å; E17-K20 VanDerWaalsContact O-N 3.11Å
18K88Confident92.4Very high121 Ų12169.1 Ų69.153%0.52637%0.366SS..G310 helixtrans-62.7-12.8174.5-70.1176-175.4173.20114.2L13 S14 S16L13-K18 HydrophobicContact CB-CG 4.04Å; L13-K18 HydrophobicContact CD1-CG 4.49Å; L13-K18 WeakPolarHBondContact O-CE 3.48Å; S14-K18 WeakPolarHBondContact O-CG 3.41Å; S14-K18 PolarHBondContact O-N 3.33Å; S16-K18 VanDerWaalsContact C-N 3.32Å; S16-K18 PolarHBondContact O-N 3Å
19Q89.5Confident91.9Very high166 Ų16667.9 Ų67.978%0.77635%0.353SS*.G310 helixtrans-88.3-8.6177.4-59.2-61.5-2300113.5S16 E17S16-Q19 PolarHBondContact O-N 2.93Å; E17-Q19 PolarHBondContact O-N 3.35Å; E17-Q19 VanDerWaalsContact O-N 3.09Å
20K91.9Very high91.4Very high49 Ų4970.1 Ų70.121%0.21337%0.371CS..SBendtrans-66.8152.6177.3-65.4179.4179.9-1750110.5E17 D66 M70E17-K20 WeakPolarHBondContact O-CB 3.37Å; E17-K20 WeakPolarHBondContact O-CG 3.44Å; E17-K20 PolarHBondContact O-N 2.95Å; E17-K20 VanDerWaalsContact O-N 3.11Å; K20-D66 VanDerWaalsContact CE-O 3.28Å; K20-D66 WeakPolarHBondContact CE-O 3.43Å; K20-D66 PolarHBondContact NZ-O 2.68Å; K20-M70 HydrophobicContact CB-CE 4.33Å; K20-M70 HydrophobicContact CB-CG 4.19Å; K20-M70 HydrophobicContact CD-CG 3.86Å; K20-M70 HydrophobicContact CD-SD 4.09Å
21H96Very high91.3Very high93 Ų9369.8 Ų69.843%0.43137%0.37SS..EExtended strand (participates in β ladder)trans-59.7145.3165.1179.961000109.6H43 H68 N69 M70H21-H43 AromaticContact CE1-CD2 3.91Å; H21-H43 AromaticContact CE1-CE1 3.7Å; H21-H43 AromaticContact CE1-NE2 3.19Å; H21-H43 PolarHBondContact CE1-NE2 3.28Å; H21-H43 AromaticContact NE2-CD2 3.62Å; H21-H43 AromaticContact NE2-CE1 3.78Å; H21-H43 AromaticContact NE2-NE2 3.35Å; H21-H43 PolarHBondContact NE2-NE2 3.21Å; H21-H68 WeakPolarHBondContact CB-O 3.3Å; H21-H68 PolarHBondContact N-O 2.85Å; H21-N69 PolarHBondContact CD2-OD1 3.32Å; H21-N69 CarbonylContact O-C 3.58Å; H21-N69 WeakPolarHBondContact O-CA 3.3Å; H21-N69 PolarHBondContact O-OD1 2.77Å; H21-M70 PolarHBondContact O-N 3.34Å
22V96.6Very high91.4Very high47 Ų4766 Ų6629%0.28534%0.338SS..EExtended strand (participates in β ladder)trans-130.7120.7-177.2179.30000109.4K24 M70 I72V22-K24 HydrophobicContact CG1-CG 4.37Å; V22-M70 CarbonylContact C-O 3.49Å; V22-M70 WeakPolarHBondContact CA-O 3.2Å; V22-M70 HydrophobicContact CG2-CE 3.66Å; V22-I72 HydrophobicContact CG1-CD1 3.61Å; V22-I72 HydrophobicContact CG1-CG1 3.71Å; V22-I72 HydrophobicContact CG1-CG2 4.26Å
23E97.7Very high91.3Very high17 Ų1762.5 Ų62.58%0.07932%0.322CS..EExtended strand (participates in β ladder)trans-96.1148.4163-54.2-177.4-139.600109.8T41 D42 H43 T45 N69 M70 I71 I72E23-T41 HydrophobicContact CB-CG2 4.08Å; E23-T41 WeakPolarHBondContact OE2-CB 3.39Å; E23-T41 WeakPolarHBondContact OE2-CG2 3.28Å; E23-T41 PolarHBondContact OE2-OG1 2.75Å; E23-D42 WeakPolarHBondContact CA-OD1 3.32Å; E23-H43 HydrophobicContact CG-CB 4.04Å; E23-T45 VanDerWaalsContact OE2-CB 3.25Å; E23-T45 WeakPolarHBondContact OE2-CB 3.38Å; E23-T45 PolarHBondContact OE2-OG1 2.89Å; E23-N69 PolarHBondContact OE1-ND2 2.8Å; E23-M70 PolarHBondContact N-O 2.65Å; E23-I71 HydrophobicContact CB-CG1 4.19Å; E23-I71 HydrophobicContact CB-CG2 4.39Å; E23-I71 WeakPolarHBondContact O-CA 3.29Å; E23-I72 PolarHBondContact O-N 3.22Å
24K97.4Very high91.4Very high62 Ų6266 Ų6627%0.2734%0.336SS..EExtended strand (participates in β ladder)trans-119.5134.6-179.3-66.1179.7169.9-157.50111.1V22 Y26 T41 D42 I72 D74V22-K24 HydrophobicContact CG1-CG 4.37Å; K24-Y26 HydrophobicContact CB-CE2 4.07Å; K24-Y26 HydrophobicContact CD-CE1 4.48Å; K24-T41 CarbonylContact O-C 3.52Å; K24-T41 VanDerWaalsContact O-CA 3.23Å; K24-T41 WeakPolarHBondContact O-CA 3.48Å; K24-D42 PolarHBondContact N-OD1 3.47Å; K24-D42 PolarHBondContact O-N 3.18Å; K24-I72 WeakPolarHBondContact CA-O 3.28Å; K24-I72 HydrophobicContact CG-CD1 4.24Å; K24-I72 HydrophobicContact CG-CG1 3.95Å; K24-D74 HydrophobicContact CB-CB 4.35Å; K24-D74 HydrophobicContact CD-CB 4.26Å; K24-D74 WeakPolarHBondContact CD-OD2 3.28Å; K24-D74 IonicContact NZ-OD2 2.85Å; K24-D74 PolarHBondContact NZ-OD2 3.44Å
25V96.6Very high91.5Very high1 Ų169.9 Ų69.91%0.00634%0.343CS..EExtended strand (participates in β ladder)trans-96.8114.9160.8178.20000107.5L27 V39 T41 I47 L63 I71 I72 D74V25-L27 HydrophobicContact CG1-CD2 3.64Å; V25-L27 HydrophobicContact CG1-CG 3.92Å; V25-V39 HydrophobicContact CB-CG2 4.41Å; V25-V39 HydrophobicContact CG1-CB 3.55Å; V25-V39 HydrophobicContact CG1-CG1 3.96Å; V25-V39 HydrophobicContact CG1-CG2 3.65Å; V25-V39 HydrophobicContact CG2-CG2 3.85Å; V25-T41 HydrophobicContact CG2-CG2 3.83Å; V25-I47 HydrophobicContact CG2-CD1 4.16Å; V25-L63 HydrophobicContact CB-CD1 4.4Å; V25-L63 HydrophobicContact CG2-CD1 3.95Å; V25-I71 HydrophobicContact CG2-CG2 3.96Å; V25-I72 PolarHBondContact N-O 3.36Å; V25-D74 PolarHBondContact O-N 2.96Å
26Y94.8Very high91.9Very high116 Ų11669.3 Ų69.346%0.45534%0.339SS..EExtended strand (participates in β ladder)trans-83118172.4-66.5-81.2000109.7K24 D42 D74K24-Y26 HydrophobicContact CB-CE2 4.07Å; K24-Y26 HydrophobicContact CD-CE1 4.48Å; Y26-D42 HydrophobicContact CE2-CB 4.07Å; Y26-D74 HydrophobicContact CD1-CB 3.97Å; Y26-D74 HydrophobicContact CE1-CB 4.04Å
27L93.8Very high92.4Very high6 Ų666 Ų663%0.03131%0.313CS..EExtended strand (participates in β ladder)trans-112146.5175.3-61.7-177.1000111.1V25 D31 L32 V39 L57 V73 D74 V75 N76V25-L27 HydrophobicContact CG1-CD2 3.64Å; V25-L27 HydrophobicContact CG1-CG 3.92Å; L27-D31 HydrophobicContact CB-CB 4.44Å; L27-L32 HydrophobicContact CB-CD2 4.32Å; L27-L32 HydrophobicContact CD1-CD2 3.97Å; L27-V39 HydrophobicContact CD2-CG1 3.74Å; L27-L57 HydrophobicContact CD1-CD1 3.65Å; L27-V73 HydrophobicContact CD1-CG1 3.86Å; L27-V73 HydrophobicContact CD1-CG2 4.45Å; L27-V73 HydrophobicContact CG-CG1 4.35Å; L27-D74 PolarHBondContact N-O 2.83Å; L27-V75 WeakPolarHBondContact O-CA 3.5Å; L27-V75 VanDerWaalsContact O-CG1 3.31Å; L27-V75 WeakPolarHBondContact O-CG1 3.32Å; L27-N76 PolarHBondContact O-N 3.3Å
28E89.3Confident92.9Very high93 Ų9371.2 Ų71.244%0.43533%0.33SS..  trans-68.7151.5158.1-61.1-56.5154.300109.2S30 D31 N76E28-S30 PolarHBondContact O-N 3.01Å; E28-D31 WeakPolarHBondContact O-CB 3.28Å; E28-D31 PolarHBondContact O-N 3.23Å; E28-N76 PolarHBondContact OE1-ND2 2.68Å
29N85.4Confident93.3Very high3 Ų366.1 Ų66.12%0.01631%0.309CS..G310 helixtrans-61.4-35.7179.9-171.3-81.2000112.4D31 L32 V75 E78 K140 A141 F142N29-D31 PolarHBondContact O-N 3.2Å; N29-D31 VanDerWaalsContact O-N 3.14Å; N29-L32 VanDerWaalsContact O-CB 3.3Å; N29-L32 WeakPolarHBondContact O-CB 3.39Å; N29-L32 PolarHBondContact O-N 2.8Å; N29-L32 VanDerWaalsContact O-N 3.12Å; N29-V75 HydrophobicContact CB-CG1 4.34Å; N29-E78 WeakPolarHBondContact CB-OE1 3.41Å; N29-K140 PolarHBondContact ND2-O 2.76Å; N29-A141 VanDerWaalsContact OD1-CA 3.26Å; N29-A141 WeakPolarHBondContact OD1-CA 3.45Å; N29-F142 HydrophobicContact CB-CD2 4.28Å; N29-F142 WeakPolarHBondContact OD1-CD2 3.17Å; N29-F142 PolarHBondContact OD1-N 3.18Å
30S84.6Confident93.7Very high77 Ų7762.4 Ų62.454%0.53830%0.297SS..G310 helixtrans-60.2-21.9173.961.30000113.5E28 V33E28-S30 PolarHBondContact O-N 3.01Å; S30-V33 VanDerWaalsContact O-CG2 3.24Å; S30-V33 WeakPolarHBondContact O-CG2 3.33Å
31D91.8Very high94Very high35 Ų3560.5 Ų60.519%0.18729%0.29CS..G310 helixtrans-89-12.7-177-7313.1000111.7L27 E28 N29 V33 K34 Q37L27-D31 HydrophobicContact CB-CB 4.44Å; E28-D31 WeakPolarHBondContact O-CB 3.28Å; E28-D31 PolarHBondContact O-N 3.23Å; N29-D31 PolarHBondContact O-N 3.2Å; N29-D31 VanDerWaalsContact O-N 3.14Å; D31-V33 PolarHBondContact O-N 3.45Å; D31-K34 HydrophobicContact CB-CD 4.15Å; D31-K34 WeakPolarHBondContact O-CB 3.31Å; D31-K34 PolarHBondContact O-N 2.85Å; D31-K34 WeakPolarHBondContact OD1-CE 3.34Å; D31-K34 IonicContact OD1-NZ 2.62Å; D31-K34 PolarHBondContact OD1-NZ 2.8Å; D31-K34 IonicContact OD2-NZ 3.01Å; D31-K34 PolarHBondContact OD2-NZ 2.82Å; D31-Q37 PolarHBondContact O-NE2 3.07Å
32L92.1Very high94Very high1 Ų159.8 Ų59.81%0.00529%0.29CS..THydrogen-bonded Turntrans-64.1-28.2174.9-64.8178.2000112.8L27 N29 K34 L57 V73 V75 A141L27-L32 HydrophobicContact CB-CD2 4.32Å; L27-L32 HydrophobicContact CD1-CD2 3.97Å; N29-L32 VanDerWaalsContact O-CB 3.3Å; N29-L32 WeakPolarHBondContact O-CB 3.39Å; N29-L32 PolarHBondContact O-N 2.8Å; N29-L32 VanDerWaalsContact O-N 3.12Å; L32-K34 VanDerWaalsContact C-N 3.33Å; L32-L57 HydrophobicContact CB-CB 4.32Å; L32-L57 HydrophobicContact CD2-CB 3.76Å; L32-L57 PolarHBondContact O-N 2.95Å; L32-V73 HydrophobicContact CD2-CG1 3.84Å; L32-V75 HydrophobicContact CD1-CG1 4.15Å; L32-V75 HydrophobicContact CD1-CG2 4.11Å; L32-V75 HydrophobicContact CD2-CG2 4.25Å; L32-A141 HydrophobicContact CB-CB 3.79Å; L32-A141 HydrophobicContact CD1-CB 4.48Å
33V90.7Very high94.1Very high65 Ų6562.4 Ų62.439%0.39430%0.298SS..THydrogen-bonded Turntrans-80.9-10.2174.9-60.80000113.6S30 D31 R35 A141S30-V33 VanDerWaalsContact O-CG2 3.24Å; S30-V33 WeakPolarHBondContact O-CG2 3.33Å; D31-V33 PolarHBondContact O-N 3.45Å; V33-R35 PolarHBondContact O-N 2.79Å; V33-R35 VanDerWaalsContact O-N 3.15Å; V33-A141 HydrophobicContact CG1-CB 3.42Å; V33-A141 VanDerWaalsContact CG1-CB 3.42Å
34K92Very high94Very high96 Ų9664 Ų6442%0.41732%0.32SS..  trans-78.3103-179.3-66.2174.9-178.6167.10109.9D31 L32 I36 Q37D31-K34 HydrophobicContact CB-CD 4.15Å; D31-K34 WeakPolarHBondContact O-CB 3.31Å; D31-K34 PolarHBondContact O-N 2.85Å; D31-K34 WeakPolarHBondContact OD1-CE 3.34Å; D31-K34 IonicContact OD1-NZ 2.62Å; D31-K34 PolarHBondContact OD1-NZ 2.8Å; D31-K34 IonicContact OD2-NZ 3.01Å; D31-K34 PolarHBondContact OD2-NZ 2.82Å; L32-K34 VanDerWaalsContact C-N 3.33Å; K34-I36 PolarHBondContact O-N 3.38Å; K34-Q37 HydrophobicContact CB-CB 4.34Å; K34-Q37 HydrophobicContact CB-CG 4.48Å; K34-Q37 PolarHBondContact O-NE2 2.73Å
35R91.4Very high94Very high129 Ų12963.2 Ų63.249%0.48732%0.32SS..SBendtrans-65.8-24.2174.7-64.6-173-65.8165.7-3.8114.3V33 R50 L51V33-R35 PolarHBondContact O-N 2.79Å; V33-R35 VanDerWaalsContact O-N 3.15Å; R35-R50 VanDerWaalsContact O-CA 3.3Å; R35-R50 WeakPolarHBondContact O-CA 3.24Å; R35-L51 PolarHBondContact O-N 3.13Å
36I95.5Very high94.1Very high119 Ų11968.6 Ų68.661%0.6135%0.345SS*.EExtended strand (participates in β ladder)trans-128112.5-179.4-51.9-178.7000108.7K34 I49 R50K34-I36 PolarHBondContact O-N 3.38Å; I36-I49 VanDerWaalsContact CA-O 3.26Å; I36-I49 WeakPolarHBondContact CA-O 3.34Å; I36-R50 HydrophobicContact CD1-CG 4.43Å; I36-R50 HydrophobicContact CG1-CG 4.24Å
37Q97.4Very high94.2Very high21 Ų2163.1 Ų63.110%0.09832%0.324CS..EExtended strand (participates in β ladder)trans-156.4157.6-179.958-177.2-62.500111.5D31 K34 V39 G48 I49D31-Q37 PolarHBondContact O-NE2 3.07Å; K34-Q37 HydrophobicContact CB-CB 4.34Å; K34-Q37 HydrophobicContact CB-CG 4.48Å; K34-Q37 PolarHBondContact O-NE2 2.73Å; Q37-V39 HydrophobicContact CG-CG1 4.08Å; Q37-G48 CarbonylContact O-C 3.5Å; Q37-I49 HydrophobicContact CG-CB 3.91Å; Q37-I49 HydrophobicContact CG-CD1 4.05Å; Q37-I49 HydrophobicContact CG-CG1 4.34Å; Q37-I49 PolarHBondContact N-O 3.49Å; Q37-I49 PolarHBondContact O-N 3.26Å
38R97.8Very high94.4Very high179 Ų17963.1 Ų63.168%0.67533%0.325SS*.EExtended strand (participates in β ladder)trans-108.5133.1169.9-68.4-17670.290.7-1.3108.3E46 I47R38-E46 IonicContact CZ-OE2 3.96Å; R38-E46 IonicContact NH2-OE2 2.76Å; R38-E46 PolarHBondContact NH2-OE2 2.86Å; R38-I47 WeakPolarHBondContact CA-O 3.43Å
39V97.1Very high94.8Very high14 Ų1458.8 Ų58.89%0.08531%0.305CS..EExtended strand (participates in β ladder)trans-137.1159-175.7-59.20000109.5V25 L27 Q37 I47 I49V25-V39 HydrophobicContact CB-CG2 4.41Å; V25-V39 HydrophobicContact CG1-CB 3.55Å; V25-V39 HydrophobicContact CG1-CG1 3.96Å; V25-V39 HydrophobicContact CG1-CG2 3.65Å; V25-V39 HydrophobicContact CG2-CG2 3.85Å; L27-V39 HydrophobicContact CD2-CG1 3.74Å; Q37-V39 HydrophobicContact CG-CG1 4.08Å; V39-I47 HydrophobicContact CG2-CB 3.85Å; V39-I47 HydrophobicContact CG2-CG2 4.38Å; V39-I47 PolarHBondContact N-O 2.9Å; V39-I47 PolarHBondContact O-N 2.62Å; V39-I49 HydrophobicContact CG1-CD1 4.36Å; V39-I49 HydrophobicContact CG2-CD1 4.07Å; V39-I49 HydrophobicContact CG2-CG1 4.29Å
40V97.7Very high95.3Very high87 Ų8765.4 Ų65.453%0.52733%0.33SS..EExtended strand (participates in β ladder)trans-126.7134.6177.5-1720000107.8T45 E46V40-T45 WeakPolarHBondContact CA-O 3.36Å; V40-E46 HydrophobicContact CG2-CG 4.29Å
41T97.8Very high95.9Very high9 Ų962.3 Ų62.36%0.05531%0.307CS..  trans-74.1166.217669.30000111.5E23 K24 V25 H43 G44 T45 I47 I71E23-T41 HydrophobicContact CB-CG2 4.08Å; E23-T41 WeakPolarHBondContact OE2-CB 3.39Å; E23-T41 WeakPolarHBondContact OE2-CG2 3.28Å; E23-T41 PolarHBondContact OE2-OG1 2.75Å; K24-T41 CarbonylContact O-C 3.52Å; K24-T41 VanDerWaalsContact O-CA 3.23Å; K24-T41 WeakPolarHBondContact O-CA 3.48Å; V25-T41 HydrophobicContact CG2-CG2 3.83Å; T41-H43 PolarHBondContact O-N 2.9Å; T41-H43 VanDerWaalsContact O-N 3.08Å; T41-H43 PolarHBondContact OG1-N 3.07Å; T41-G44 PolarHBondContact O-N 3.07Å; T41-G44 PolarHBondContact OG1-N 3.31Å; T41-T45 PolarHBondContact N-O 3.11Å; T41-T45 VanDerWaalsContact OG1-CB 3.24Å; T41-T45 WeakPolarHBondContact OG1-CB 3.3Å; T41-T45 PolarHBondContact OG1-N 2.96Å; T41-T45 PolarHBondContact OG1-OG1 3.15Å; T41-I47 HydrophobicContact CG2-CD1 3.67Å; T41-I71 HydrophobicContact CG2-CD1 4.36Å; T41-I71 HydrophobicContact CG2-CG2 3.57Å
42D97.3Very high96Very high79 Ų7967.5 Ų67.542%0.42233%0.328SS..THydrogen-bonded Turntrans-59.6-10.6167.862.3-17.6000114.6E23 K24 Y26E23-D42 WeakPolarHBondContact CA-OD1 3.32Å; K24-D42 PolarHBondContact N-OD1 3.47Å; K24-D42 PolarHBondContact O-N 3.18Å; Y26-D42 HydrophobicContact CE2-CB 4.07Å
43H97Very high96Very high101 Ų10173.5 Ų73.547%0.46836%0.356SS..THydrogen-bonded Turntrans-102.54.2173.8-66.470.3000113.2H21 E23 T41H21-H43 AromaticContact CE1-CD2 3.91Å; H21-H43 AromaticContact CE1-CE1 3.7Å; H21-H43 AromaticContact CE1-NE2 3.19Å; H21-H43 PolarHBondContact CE1-NE2 3.28Å; H21-H43 AromaticContact NE2-CD2 3.62Å; H21-H43 AromaticContact NE2-CE1 3.78Å; H21-H43 AromaticContact NE2-NE2 3.35Å; H21-H43 PolarHBondContact NE2-NE2 3.21Å; E23-H43 HydrophobicContact CG-CB 4.04Å; T41-H43 PolarHBondContact O-N 2.9Å; T41-H43 VanDerWaalsContact O-N 3.08Å; T41-H43 PolarHBondContact OG1-N 3.07Å
44G97.4Very high96Very high52 Ų5275.7 Ų75.754%0.53637%0.371SS..  trans83.39.9-18000000114.6T41 E46T41-G44 PolarHBondContact O-N 3.07Å; T41-G44 PolarHBondContact OG1-N 3.31Å; G44-E46 PolarHBondContact O-N 2.84Å
45T97.2Very high96Very high44 Ų4474.1 Ų74.127%0.2737%0.367SS..  trans-75.1119.8179.6-57.10000110.6E23 V40 T41 I47 I71E23-T45 VanDerWaalsContact OE2-CB 3.25Å; E23-T45 WeakPolarHBondContact OE2-CB 3.38Å; E23-T45 PolarHBondContact OE2-OG1 2.89Å; V40-T45 WeakPolarHBondContact CA-O 3.36Å; T41-T45 PolarHBondContact N-O 3.11Å; T41-T45 VanDerWaalsContact OG1-CB 3.24Å; T41-T45 WeakPolarHBondContact OG1-CB 3.3Å; T41-T45 PolarHBondContact OG1-N 2.96Å; T41-T45 PolarHBondContact OG1-OG1 3.15Å; T45-I47 HydrophobicContact CG2-CG1 4.21Å; T45-I71 HydrophobicContact CG2-CD1 4.23Å
46E97.7Very high96Very high115 Ų11570 Ų7054%0.53736%0.355SS..EExtended strand (participates in β ladder)trans-82126176.4-71.1-168.4-153.700113.4M1 R38 V40 G44M1-E46 PolarHBondContact N-O 2.95Å; R38-E46 IonicContact CZ-OE2 3.96Å; R38-E46 IonicContact NH2-OE2 2.76Å; R38-E46 PolarHBondContact NH2-OE2 2.86Å; V40-E46 HydrophobicContact CG2-CG 4.29Å; G44-E46 PolarHBondContact O-N 2.84Å
47I97.5Very high95.9Very high1 Ų164.4 Ų64.41%0.00533%0.326CS..EExtended strand (participates in β ladder)trans-129.3131.5-177-54.2170.4000110V3 V25 R38 V39 T41 T45 I49 I71V3-I47 HydrophobicContact CB-CG2 4.33Å; V3-I47 HydrophobicContact CG2-CG2 3.63Å; V25-I47 HydrophobicContact CG2-CD1 4.16Å; R38-I47 WeakPolarHBondContact CA-O 3.43Å; V39-I47 HydrophobicContact CG2-CB 3.85Å; V39-I47 HydrophobicContact CG2-CG2 4.38Å; V39-I47 PolarHBondContact N-O 2.9Å; V39-I47 PolarHBondContact O-N 2.62Å; T41-I47 HydrophobicContact CG2-CD1 3.67Å; T45-I47 HydrophobicContact CG2-CG1 4.21Å; I47-I49 HydrophobicContact CG2-CG1 4.32Å; I47-I71 HydrophobicContact CD1-CB 4.38Å; I47-I71 HydrophobicContact CD1-CD1 3.63Å; I47-I71 HydrophobicContact CD1-CG2 3.6Å
48G97.9Very high95.7Very high6 Ų667.2 Ų67.26%0.06234%0.339CS..EExtended strand (participates in β ladder)trans-98.4116.4163.900000110M1 I2 V3 Q37M1-G48 PolarHBondContact O-N 3.4Å; I2-G48 CarbonylContact C-O 3.57Å; I2-G48 VanDerWaalsContact CA-O 3.27Å; I2-G48 WeakPolarHBondContact CA-O 3.38Å; V3-G48 PolarHBondContact N-O 3.29Å; Q37-G48 CarbonylContact O-C 3.5Å
49I97.6Very high95.4Very high1 Ų162.1 Ų62.11%0.00532%0.32CS..EExtended strand (participates in β ladder)trans-86.4128.9171-58.1176.6000107.7I36 Q37 V39 I47 L51 L57 L63I36-I49 VanDerWaalsContact CA-O 3.26Å; I36-I49 WeakPolarHBondContact CA-O 3.34Å; Q37-I49 HydrophobicContact CG-CB 3.91Å; Q37-I49 HydrophobicContact CG-CD1 4.05Å; Q37-I49 HydrophobicContact CG-CG1 4.34Å; Q37-I49 PolarHBondContact N-O 3.49Å; Q37-I49 PolarHBondContact O-N 3.26Å; V39-I49 HydrophobicContact CG1-CD1 4.36Å; V39-I49 HydrophobicContact CG2-CD1 4.07Å; V39-I49 HydrophobicContact CG2-CG1 4.29Å; I47-I49 HydrophobicContact CG2-CG1 4.32Å; I49-L51 HydrophobicContact CG2-CD2 3.99Å; I49-L51 HydrophobicContact CG2-CG 3.86Å; I49-L57 HydrophobicContact CD1-CD1 3.88Å; I49-L63 HydrophobicContact CD1-CD1 3.88Å; I49-L63 HydrophobicContact CD1-CD2 4.15Å; I49-L63 HydrophobicContact CG1-CD1 4.43Å
50R97Very high95.2Very high142 Ų14261.4 Ų61.454%0.53632%0.316SS..EExtended strand (participates in β ladder)trans-14776.4174.4-176.3-177.8-70.2177.7-1.9109.5V3 E4 R35 I36 K52V3-R50 PolarHBondContact O-N 3.08Å; E4-R50 VanDerWaalsContact CA-O 3.32Å; E4-R50 WeakPolarHBondContact CA-O 2.94Å; R35-R50 VanDerWaalsContact O-CA 3.3Å; R35-R50 WeakPolarHBondContact O-CA 3.24Å; I36-R50 HydrophobicContact CD1-CG 4.43Å; I36-R50 HydrophobicContact CG1-CG 4.24Å; R50-K52 PolarHBondContact O-N 2.94Å
51L95.8Very high95.2Very high12 Ų1257.7 Ų57.76%0.06329%0.293CS..  trans-67.1127.6-174.9-57.3-178.2000111.5E4 I6 R35 I49 I55 L57E4-L51 WeakPolarHBondContact O-CA 3.5Å; I6-L51 HydrophobicContact CD1-CD1 4.37Å; I6-L51 HydrophobicContact CD1-CD2 3.85Å; I6-L51 HydrophobicContact CG1-CD2 4.23Å; R35-L51 PolarHBondContact O-N 3.13Å; I49-L51 HydrophobicContact CG2-CD2 3.99Å; I49-L51 HydrophobicContact CG2-CG 3.86Å; L51-I55 HydrophobicContact CD1-CG1 4.01Å; L51-L57 HydrophobicContact CD1-CD2 3.9Å; L51-L57 HydrophobicContact CD1-CG 4.27Å
52K94Very high95.1Very high145 Ų14557.7 Ų57.763%0.6329%0.293SS*.SBendtrans-70.8-36.6177.5-73.9172.8-179.6156.50112.2E4 R50E4-K52 HydrophobicContact CB-CD 4.24Å; E4-K52 HydrophobicContact CB-CG 4.27Å; E4-K52 PolarHBondContact O-N 2.8Å; E4-K52 WeakPolarHBondContact OE1-CE 3.47Å; E4-K52 IonicContact OE1-NZ 3.86Å; E4-K52 WeakPolarHBondContact OE2-CE 3.47Å; E4-K52 IonicContact OE2-NZ 2.69Å; E4-K52 PolarHBondContact OE2-NZ 3.13Å; R50-K52 PolarHBondContact O-N 2.94Å
53Q92.7Very high95.1Very high127 Ų12754.1 Ų54.159%0.59327%0.274SS*.SBendtrans-84.8147.7178.1-63-175.62.800110.4I55Q53-I55 HydrophobicContact CB-CD1 4.46Å; Q53-I55 HydrophobicContact CB-CG1 4.23Å; Q53-I55 HydrophobicContact CB-CG2 4.09Å; Q53-I55 PolarHBondContact O-N 2.97Å
54P90.3Very high95.1Very high110 Ų11053 Ų5371%0.71427%0.266SS*.SBendtrans-77.660.8176.135.1-36.1000110.6
55I91.3Very high95Very high64 Ų6452.6 Ų52.633%0.32826%0.257SS..  trans-113.9147.6178.464.3175.5000110.1I6 L51 Q53I6-I55 HydrophobicContact CG1-CD1 4.1Å; L51-I55 HydrophobicContact CD1-CG1 4.01Å; Q53-I55 HydrophobicContact CB-CD1 4.46Å; Q53-I55 HydrophobicContact CB-CG1 4.23Å; Q53-I55 HydrophobicContact CB-CG2 4.09Å; Q53-I55 PolarHBondContact O-N 2.97Å
56D91.6Very high94.8Very high43 Ų4353.2 Ų53.223%0.2326%0.259CS..  trans-84.2150.3171.2-56.4-35.2000108.9R143D56-R143 IonicContact OD2-CZ 3.95Å; D56-R143 IonicContact OD2-NE 2.83Å; D56-R143 PolarHBondContact OD2-NE 2.83Å; D56-R143 IonicContact OD2-NH2 2.94Å; D56-R143 PolarHBondContact OD2-NH2 3.06Å
57L93.7Very high94.5Very high1 Ų154.3 Ų54.31%0.00527%0.269CS..  trans-69.1152.9167.4-64.8168.7000110I6 L27 L32 I49 L51 L63 V73I6-L57 HydrophobicContact CD1-CD2 3.53Å; L27-L57 HydrophobicContact CD1-CD1 3.65Å; L32-L57 HydrophobicContact CB-CB 4.32Å; L32-L57 HydrophobicContact CD2-CB 3.76Å; L32-L57 PolarHBondContact O-N 2.95Å; I49-L57 HydrophobicContact CD1-CD1 3.88Å; L51-L57 HydrophobicContact CD1-CD2 3.9Å; L51-L57 HydrophobicContact CD1-CG 4.27Å; L57-L63 HydrophobicContact CD2-CD2 3.94Å; L57-V73 HydrophobicContact CD2-CG2 4.31Å
58Q92.6Very high94.3Very high79 Ų7961.2 Ų61.237%0.36930%0.3SS..  trans-128.1158.1174.2-67.6174.189.600110.6G60 D61 V73 N139 K140Q58-G60 PolarHBondContact O-N 2.94Å; Q58-D61 PolarHBondContact N-OD2 2.91Å; Q58-D61 WeakPolarHBondContact O-CB 3.34Å; Q58-D61 PolarHBondContact O-N 3.42Å; Q58-D61 VanDerWaalsContact O-N 3.13Å; Q58-V73 WeakPolarHBondContact O-CG1 3.46Å; Q58-N139 WeakPolarHBondContact CA-O 3.27Å; Q58-N139 WeakPolarHBondContact CB-O 3.3Å; Q58-K140 HydrophobicContact CG-CG 4.4Å
59Y91.9Very high94.1Very high72 Ų7262 Ų6228%0.28230%0.303SS..THydrogen-bonded Turntrans-53.8130.5169171.8-109.4000110.3N9 I10 D61 D74 V75 K137 N139N9-Y59 PolarHBondContact ND2-O 2.9Å; I10-Y59 HydrophobicContact CD1-CE1 4.31Å; Y59-D61 VanDerWaalsContact C-N 3.29Å; Y59-D61 PolarHBondContact O-N 2.86Å; Y59-D74 VanDerWaalsContact CE2-OD1 3.31Å; Y59-D74 WeakPolarHBondContact CE2-OD1 3.21Å; Y59-V75 HydrophobicContact CD2-CG2 3.99Å; Y59-V75 HydrophobicContact CG-CG2 4.32Å; Y59-K137 HydrophobicContact CE2-CD 4.29Å; Y59-N139 VanDerWaalsContact CD1-OD1 3.32Å; Y59-N139 WeakPolarHBondContact CD1-OD1 3.32Å; Y59-N139 PolarHBondContact N-O 2.86Å
60G94.2Very high94.1Very high0 Ų062.1 Ų62.10%030%0.304CS..THydrogen-bonded Turntrans80.35.4177.700000114.6N9 I10 Q58 I62 V73N9-G60 CarbonylContact C-O 3.59Å; N9-G60 VanDerWaalsContact CA-O 3.32Å; N9-G60 WeakPolarHBondContact CA-O 3.19Å; N9-G60 PolarHBondContact ND2-O 2.85Å; I10-G60 WeakPolarHBondContact CG2-O 3.11Å; I10-G60 PolarHBondContact N-O 2.93Å; Q58-G60 PolarHBondContact O-N 2.94Å; G60-I62 PolarHBondContact O-N 3.16Å; G60-V73 WeakPolarHBondContact CA-O 3.38Å; G60-V73 PolarHBondContact N-O 2.93Å
61D96.2Very high94.1Very high9 Ų955.5 Ų55.55%0.04828%0.279CS..EExtended strand (participates in β ladder)trans-62.7136173.7-79.6-6.2000110.8I6 N9 Q58 Y59 I72 V73I6-D61 HydrophobicContact CD1-CB 4.41Å; I6-D61 HydrophobicContact CG2-CB 3.83Å; N9-D61 PolarHBondContact ND2-N 2.92Å; N9-D61 PolarHBondContact ND2-OD1 2.96Å; Q58-D61 PolarHBondContact N-OD2 2.91Å; Q58-D61 WeakPolarHBondContact O-CB 3.34Å; Q58-D61 PolarHBondContact O-N 3.42Å; Q58-D61 VanDerWaalsContact O-N 3.13Å; Y59-D61 VanDerWaalsContact C-N 3.29Å; Y59-D61 PolarHBondContact O-N 2.86Å; D61-I72 CarbonylContact O-C 3.54Å; D61-I72 VanDerWaalsContact O-CA 3.29Å; D61-I72 WeakPolarHBondContact O-CA 3.31Å; D61-V73 HydrophobicContact CB-CB 4.35Å; D61-V73 HydrophobicContact CB-CG2 4.14Å; D61-V73 PolarHBondContact O-N 3.01Å
62I97Very high94.2Very high9 Ų955.4 Ų55.45%0.04628%0.279CS..EExtended strand (participates in β ladder)trans-92.4108.9-179-56.1169.7000107.5Q7 G8 I10 L13 G60 Y64 A65 I72Q7-I62 HydrophobicContact CB-CB 4.32Å; Q7-I62 HydrophobicContact CB-CG2 4.1Å; Q7-I62 PolarHBondContact N-O 3.45Å; G8-I62 PolarHBondContact O-N 3.39Å; I10-I62 HydrophobicContact CG2-CG1 4.31Å; L13-I62 HydrophobicContact CD2-CD1 3.68Å; L13-I62 HydrophobicContact CG-CD1 4.28Å; G60-I62 PolarHBondContact O-N 3.16Å; I62-Y64 WeakPolarHBondContact CG2-O 3.42Å; I62-A65 HydrophobicContact CG2-CB 3.98Å; I62-I72 HydrophobicContact CG1-CG2 4.16Å
63L97.3Very high94.3Very high4 Ų448.5 Ų48.52%0.02125%0.249CC..EExtended strand (participates in β ladder)trans-78.8-32.2178.9-60.7-179.3000111.7V3 I6 V25 I49 L57 I71 V73V3-L63 HydrophobicContact CG1-CB 4.17Å; V3-L63 HydrophobicContact CG1-CD2 4.23Å; V3-L63 WeakPolarHBondContact CG1-O 3.39Å; V3-L63 HydrophobicContact CG2-CB 4.18Å; V3-L63 WeakPolarHBondContact CG2-O 3.31Å; I6-L63 HydrophobicContact CD1-CD2 3.75Å; V25-L63 HydrophobicContact CB-CD1 4.4Å; V25-L63 HydrophobicContact CG2-CD1 3.95Å; I49-L63 HydrophobicContact CD1-CD1 3.88Å; I49-L63 HydrophobicContact CD1-CD2 4.15Å; I49-L63 HydrophobicContact CG1-CD1 4.43Å; L57-L63 HydrophobicContact CD2-CD2 3.94Å; L63-I71 PolarHBondContact N-O 3.41Å; L63-V73 HydrophobicContact CD1-CG2 3.93Å; L63-V73 HydrophobicContact CD2-CG2 3.79Å; L63-V73 HydrophobicContact CG-CG2 3.82Å
64Y96.5Very high94.4Very high77 Ų7742.6 Ų42.630%0.30222%0.221SC..EExtended strand (participates in β ladder)trans-152.9144.5-179.9178.1-99.2000109.9M1 I62 D66 M70 I71M1-Y64 HydrophobicContact CE-CD1 4.18Å; M1-Y64 HydrophobicContact CE-CD2 3.73Å; M1-Y64 HydrophobicContact CE-CE1 4.14Å; M1-Y64 HydrophobicContact CE-CE2 3.71Å; M1-Y64 HydrophobicContact CE-CG 3.97Å; M1-Y64 HydrophobicContact SD-CD1 4.5Å; M1-Y64 HydrophobicContact SD-CD2 3.64Å; M1-Y64 HydrophobicContact SD-CE2 4.21Å; M1-Y64 HydrophobicContact SD-CG 3.8Å; I62-Y64 WeakPolarHBondContact CG2-O 3.42Å; Y64-D66 HydrophobicContact CE1-CB 4.06Å; Y64-D66 WeakPolarHBondContact CE1-OD2 3.32Å; Y64-D66 PolarHBondContact OH-OD2 3.15Å; Y64-M70 CarbonylContact O-C 3.52Å; Y64-M70 VanDerWaalsContact O-CA 3.3Å; Y64-M70 WeakPolarHBondContact O-CA 3.43Å; Y64-I71 HydrophobicContact CD1-CD1 4.18Å; Y64-I71 HydrophobicContact CD1-CG1 4.15Å; Y64-I71 HydrophobicContact CG-CD1 4.43Å; Y64-I71 PolarHBondContact N-O 3.29Å; Y64-I71 PolarHBondContact O-N 2.84Å
65A95.1Very high94.4Very high43 Ų4337.4 Ų37.436%0.35519%0.187SC..EExtended strand (participates in β ladder)trans-149.3135.5170.300000110.1I62 N69 M70I62-A65 HydrophobicContact CG2-CB 3.98Å; A65-N69 WeakPolarHBondContact CA-O 2.82Å; A65-M70 HydrophobicContact CB-CG 3.93Å
66D93.5Very high94.1Very high57 Ų5736.8 Ų36.831%0.30519%0.185SC..  trans-125.3-164.6166.968.235.2000110.1K20 Y64 H68 N69K20-D66 VanDerWaalsContact CE-O 3.28Å; K20-D66 WeakPolarHBondContact CE-O 3.43Å; K20-D66 PolarHBondContact NZ-O 2.68Å; Y64-D66 HydrophobicContact CE1-CB 4.06Å; Y64-D66 WeakPolarHBondContact CE1-OD2 3.32Å; Y64-D66 PolarHBondContact OH-OD2 3.15Å; D66-H68 PolarHBondContact O-N 3.1Å; D66-H68 WeakPolarHBondContact OD1-CA 3.48Å; D66-H68 PolarHBondContact OD1-N 3.24Å; D66-N69 PolarHBondContact N-O 2.91Å; D66-N69 PolarHBondContact OD1-N 3.13Å
67D91.4Very high93.9Very high138 Ų13837.8 Ų37.874%0.73820%0.195SC*.SBendtrans-64.1-26.7-179.2-69.2-26.8000113.7
68H92.4Very high93.6Very high146 Ų14638.7 Ų38.768%0.67620%0.199SC*.SBendtrans-120-27.6-170.8-58.385.8000113.7H21 D66H21-H68 WeakPolarHBondContact CB-O 3.3Å; H21-H68 PolarHBondContact N-O 2.85Å; D66-H68 PolarHBondContact O-N 3.1Å; D66-H68 WeakPolarHBondContact OD1-CA 3.48Å; D66-H68 PolarHBondContact OD1-N 3.24Å
69N94.6Very high93.6Very high23 Ų2337.3 Ų37.312%0.12319%0.194CC..EExtended strand (participates in β ladder)trans-129.3149.8-169.6-169.928.6000112.1H21 E23 A65 D66H21-N69 PolarHBondContact CD2-OD1 3.32Å; H21-N69 CarbonylContact O-C 3.58Å; H21-N69 WeakPolarHBondContact O-CA 3.3Å; H21-N69 PolarHBondContact O-OD1 2.77Å; E23-N69 PolarHBondContact OE1-ND2 2.8Å; A65-N69 WeakPolarHBondContact CA-O 2.82Å; D66-N69 PolarHBondContact N-O 2.91Å; D66-N69 PolarHBondContact OD1-N 3.13Å
70M96.9Very high93.7Very high4 Ų433.9 Ų33.92%0.0218%0.181CC..EExtended strand (participates in β ladder)trans-135.1141.5169.3-61.8-173-54.300109.8L13 K20 H21 V22 E23 Y64 A65 I72L13-M70 HydrophobicContact CD1-CE 3.76Å; L13-M70 HydrophobicContact CD1-SD 4.21Å; L13-M70 HydrophobicContact CD2-SD 4.01Å; K20-M70 HydrophobicContact CB-CE 4.33Å; K20-M70 HydrophobicContact CB-CG 4.19Å; K20-M70 HydrophobicContact CD-CG 3.86Å; K20-M70 HydrophobicContact CD-SD 4.09Å; H21-M70 PolarHBondContact O-N 3.34Å; V22-M70 CarbonylContact C-O 3.49Å; V22-M70 WeakPolarHBondContact CA-O 3.2Å; V22-M70 HydrophobicContact CG2-CE 3.66Å; E23-M70 PolarHBondContact N-O 2.65Å; Y64-M70 CarbonylContact O-C 3.52Å; Y64-M70 VanDerWaalsContact O-CA 3.3Å; Y64-M70 WeakPolarHBondContact O-CA 3.43Å; A65-M70 HydrophobicContact CB-CG 3.93Å; M70-I72 HydrophobicContact CB-CG2 4.37Å
71I97.8Very high93.8Very high2 Ų233.9 Ų33.91%0.0118%0.181CC..EExtended strand (participates in β ladder)trans-112.8119.8171.7-49.4-178.4000108.1M1 E23 V25 T41 T45 I47 L63 Y64M1-I71 HydrophobicContact SD-CD1 4.49Å; E23-I71 HydrophobicContact CB-CG1 4.19Å; E23-I71 HydrophobicContact CB-CG2 4.39Å; E23-I71 WeakPolarHBondContact O-CA 3.29Å; V25-I71 HydrophobicContact CG2-CG2 3.96Å; T41-I71 HydrophobicContact CG2-CD1 4.36Å; T41-I71 HydrophobicContact CG2-CG2 3.57Å; T45-I71 HydrophobicContact CG2-CD1 4.23Å; I47-I71 HydrophobicContact CD1-CB 4.38Å; I47-I71 HydrophobicContact CD1-CD1 3.63Å; I47-I71 HydrophobicContact CD1-CG2 3.6Å; L63-I71 PolarHBondContact N-O 3.41Å; Y64-I71 HydrophobicContact CD1-CD1 4.18Å; Y64-I71 HydrophobicContact CD1-CG1 4.15Å; Y64-I71 HydrophobicContact CG-CD1 4.43Å; Y64-I71 PolarHBondContact N-O 3.29Å; Y64-I71 PolarHBondContact O-N 2.84Å
72I96.9Very high93.8Very high11 Ų1133.4 Ų33.46%0.05618%0.179CC..EExtended strand (participates in β ladder)trans-119.1151.4-174.169.8170.9000111.8I10 V22 E23 K24 V25 D61 I62 M70I10-I72 HydrophobicContact CD1-CD1 4.46Å; I10-I72 HydrophobicContact CG2-CB 4.25Å; I10-I72 HydrophobicContact CG2-CD1 4Å; I10-I72 HydrophobicContact CG2-CG2 3.75Å; V22-I72 HydrophobicContact CG1-CD1 3.61Å; V22-I72 HydrophobicContact CG1-CG1 3.71Å; V22-I72 HydrophobicContact CG1-CG2 4.26Å; E23-I72 PolarHBondContact O-N 3.22Å; K24-I72 WeakPolarHBondContact CA-O 3.28Å; K24-I72 HydrophobicContact CG-CD1 4.24Å; K24-I72 HydrophobicContact CG-CG1 3.95Å; V25-I72 PolarHBondContact N-O 3.36Å; D61-I72 CarbonylContact O-C 3.54Å; D61-I72 VanDerWaalsContact O-CA 3.29Å; D61-I72 WeakPolarHBondContact O-CA 3.31Å; I62-I72 HydrophobicContact CG1-CG2 4.16Å; M70-I72 HydrophobicContact CB-CG2 4.37Å
73V96.5Very high93.8Very high0 Ų033 Ų330%018%0.176CC..EExtended strand (participates in β ladder)trans-76.9120.3167.4177.20000108.7L27 L32 L57 Q58 G60 D61 L63 V75L27-V73 HydrophobicContact CD1-CG1 3.86Å; L27-V73 HydrophobicContact CD1-CG2 4.45Å; L27-V73 HydrophobicContact CG-CG1 4.35Å; L32-V73 HydrophobicContact CD2-CG1 3.84Å; L57-V73 HydrophobicContact CD2-CG2 4.31Å; Q58-V73 WeakPolarHBondContact O-CG1 3.46Å; G60-V73 WeakPolarHBondContact CA-O 3.38Å; G60-V73 PolarHBondContact N-O 2.93Å; D61-V73 HydrophobicContact CB-CB 4.35Å; D61-V73 HydrophobicContact CB-CG2 4.14Å; D61-V73 PolarHBondContact O-N 3.01Å; L63-V73 HydrophobicContact CD1-CG2 3.93Å; L63-V73 HydrophobicContact CD2-CG2 3.79Å; L63-V73 HydrophobicContact CG-CG2 3.82Å; V73-V75 HydrophobicContact CG1-CG2 4.48Å
74D94.8Very high93.7Very high2 Ų236.3 Ų36.31%0.01119%0.192CC..EExtended strand (participates in β ladder)trans-107154.5161.7-153.7-25000107.9K24 V25 Y26 L27 Y59 K137K24-D74 HydrophobicContact CB-CB 4.35Å; K24-D74 HydrophobicContact CD-CB 4.26Å; K24-D74 WeakPolarHBondContact CD-OD2 3.28Å; K24-D74 IonicContact NZ-OD2 2.85Å; K24-D74 PolarHBondContact NZ-OD2 3.44Å; V25-D74 PolarHBondContact O-N 2.96Å; Y26-D74 HydrophobicContact CD1-CB 3.97Å; Y26-D74 HydrophobicContact CE1-CB 4.04Å; L27-D74 PolarHBondContact N-O 2.83Å; Y59-D74 VanDerWaalsContact CE2-OD1 3.31Å; Y59-D74 WeakPolarHBondContact CE2-OD1 3.21Å; D74-K137 IonicContact OD1-NZ 2.73Å; D74-K137 PolarHBondContact OD1-NZ 3.29Å; D74-K137 IonicContact OD2-NZ 3.7Å; D74-K137 PolarHBondContact OD2-NZ 2.75Å
75V90.4Very high93.7Very high1 Ų133.7 Ų33.71%0.00618%0.184CC..EExtended strand (participates in β ladder)trans-121.1139.6179.3-154.40000108.2L27 N29 L32 Y59 V73 K137L27-V75 WeakPolarHBondContact O-CA 3.5Å; L27-V75 VanDerWaalsContact O-CG1 3.31Å; L27-V75 WeakPolarHBondContact O-CG1 3.32Å; N29-V75 HydrophobicContact CB-CG1 4.34Å; L32-V75 HydrophobicContact CD1-CG1 4.15Å; L32-V75 HydrophobicContact CD1-CG2 4.11Å; L32-V75 HydrophobicContact CD2-CG2 4.25Å; Y59-V75 HydrophobicContact CD2-CG2 3.99Å; Y59-V75 HydrophobicContact CG-CG2 4.32Å; V73-V75 HydrophobicContact CG1-CG2 4.48Å; V75-K137 VanDerWaalsContact O-CD 3.31Å; V75-K137 WeakPolarHBondContact O-CD 3.31Å; V75-K137 WeakPolarHBondContact O-CE 3.49Å
76N85.9Confident93.7Very high51 Ų5139 Ų3927%0.27320%0.195SC..  trans-60.7148.3172.6-69.6-18.6000110L27 E28L27-N76 PolarHBondContact O-N 3.3Å; E28-N76 PolarHBondContact OE1-ND2 2.68Å
77S86.6Confident93.8Very high64 Ų6439.9 Ų39.945%0.44820%0.202SC..EExtended strand (participates in β ladder)trans-73.2138.9170.8-54.70000107.9K137S77-K137 WeakPolarHBondContact OG-CG 3.43Å
78E86.6Confident93.9Very high20 Ų2040.7 Ų40.79%0.09321%0.206CC..EExtended strand (participates in β ladder)trans-111.1147174.8-65.2-165.9-171.800109.9N29 L80 Q115 D135 R136 F142N29-E78 WeakPolarHBondContact CB-OE1 3.41Å; E78-L80 HydrophobicContact CB-CD2 3.65Å; E78-L80 HydrophobicContact CB-CG 4.08Å; E78-L80 PolarHBondContact O-N 3.22Å; E78-Q115 VanDerWaalsContact OE2-CG 3.3Å; E78-Q115 WeakPolarHBondContact OE2-CG 3.43Å; E78-Q115 PolarHBondContact OE2-NE2 3.14Å; E78-D135 CarbonylContact O-C 3.58Å; E78-D135 VanDerWaalsContact O-CA 3.31Å; E78-D135 WeakPolarHBondContact O-CA 3.41Å; E78-R136 PolarHBondContact N-O 3.35Å; E78-R136 PolarHBondContact O-N 3.02Å; E78-F142 VanDerWaalsContact OE2-CE2 3.32Å; E78-F142 WeakPolarHBondContact OE2-CE2 3.23Å
79D92.8Very high94Very high50 Ų5039.7 Ų39.727%0.26720%0.202SC..EExtended strand (participates in β ladder)trans-76.3107.7169.9-177.812.9000108.2Y116 R133D79-Y116 WeakPolarHBondContact O-CB 3.35Å; D79-Y116 PolarHBondContact O-N 2.93Å; D79-R133 VanDerWaalsContact OD1-CG 3.3Å; D79-R133 WeakPolarHBondContact OD1-CG 3.48Å; D79-R133 IonicContact OD1-CZ 3.16Å; D79-R133 IonicContact OD1-NE 3.31Å; D79-R133 PolarHBondContact OD1-NE 2.96Å; D79-R133 IonicContact OD1-NH2 3.32Å; D79-R133 IonicContact OD2-CZ 2.68Å; D79-R133 VanDerWaalsContact OD2-CZ 3.31Å; D79-R133 IonicContact OD2-NE 3.58Å; D79-R133 PolarHBondContact OD2-NE 3.27Å; D79-R133 IonicContact OD2-NH2 2.85Å; D79-R133 PolarHBondContact OD2-NH2 3.02Å
80L94Very high94Very high0 Ų040.1 Ų40.10%020%0.203CC..EExtended strand (participates in β ladder)trans-117.1151-172-58-177.3000111.9E78 L113 V114 Q115 R133 E134 R136 V138 F142E78-L80 HydrophobicContact CB-CD2 3.65Å; E78-L80 HydrophobicContact CB-CG 4.08Å; E78-L80 PolarHBondContact O-N 3.22Å; L80-L113 HydrophobicContact CD1-CD2 4.01Å; L80-V114 WeakPolarHBondContact CA-O 3.24Å; L80-Q115 HydrophobicContact CD2-CG 4.23Å; L80-R133 VanDerWaalsContact O-CA 3.29Å; L80-R133 WeakPolarHBondContact O-CA 3.34Å; L80-E134 PolarHBondContact N-O 2.83Å; L80-E134 PolarHBondContact O-N 2.93Å; L80-R136 HydrophobicContact CD1-CB 3.93Å; L80-R136 HydrophobicContact CD1-CG 4.49Å; L80-V138 HydrophobicContact CD1-CG2 3.4Å; L80-V138 VanDerWaalsContact CD1-CG2 3.4Å; L80-F142 HydrophobicContact CD1-CZ 4.17Å; L80-F142 HydrophobicContact CD2-CE2 3.97Å; L80-F142 HydrophobicContact CD2-CZ 3.59Å
81L96.2Very high93.9Very high0 Ų041.6 Ų41.60%021%0.21CC..EExtended strand (participates in β ladder)trans-93.5114.3155.8-63.5170000108.3I83 V114 Y116 V120 E121 L124 Y131 R133L81-I83 PolarHBondContact O-N 2.94Å; L81-V114 HydrophobicContact CB-CG2 3.86Å; L81-V114 HydrophobicContact CD1-CG2 4.4Å; L81-V114 PolarHBondContact N-O 3.08Å; L81-V114 PolarHBondContact O-N 3.47Å; L81-V114 VanDerWaalsContact O-N 3.13Å; L81-Y116 HydrophobicContact CD1-CD2 4.33Å; L81-Y116 HydrophobicContact CD2-CD2 3.89Å; L81-Y116 HydrophobicContact CD2-CE2 4.34Å; L81-Y116 HydrophobicContact CG-CD2 4Å; L81-V120 HydrophobicContact CD1-CB 3.96Å; L81-V120 HydrophobicContact CD1-CG1 3.76Å; L81-E121 HydrophobicContact CD1-CB 4.15Å; L81-E121 HydrophobicContact CD2-CB 4.45Å; L81-E121 HydrophobicContact CD2-CG 4.24Å; L81-L124 HydrophobicContact CD1-CD1 4.18Å; L81-Y131 HydrophobicContact CD2-CD2 3.63Å; L81-Y131 HydrophobicContact CD2-CE2 3.82Å; L81-R133 HydrophobicContact CD2-CB 4.21Å
82V96.2Very high93.7Very high0 Ų043.3 Ų43.30%023%0.228CC..EExtended strand (participates in β ladder)trans-91.496.3170.1-176.90000107.5Q84 E111 Y131 V132 E134V82-Q84 HydrophobicContact CG1-CG 4.32Å; V82-E111 HydrophobicContact CG1-CB 4.11Å; V82-E111 VanDerWaalsContact CG1-CD 3.5Å; V82-E111 HydrophobicContact CG1-CG 4.15Å; V82-Y131 CarbonylContact O-C 3.54Å; V82-Y131 WeakPolarHBondContact O-CA 3.38Å; V82-V132 PolarHBondContact N-O 3Å; V82-V132 PolarHBondContact O-N 2.8Å; V82-E134 HydrophobicContact CG2-CG 3.7Å
83I96.7Very high93.5Very high0 Ų046.2 Ų46.20%024%0.244CC..EExtended strand (participates in β ladder)trans-81.2130.3-179.4-53.2167.2000108.1L81 P85 I94 L98 E111 M112 V114 L124 I129L81-I83 PolarHBondContact O-N 2.94Å; I83-P85 HydrophobicContact CG2-CG 4.15Å; I83-P85 WeakPolarHBondContact O-CD 3.26Å; I83-I94 HydrophobicContact CD1-CG1 4.35Å; I83-I94 HydrophobicContact CG2-CG2 4.48Å; I83-L98 HydrophobicContact CD1-CD1 3.83Å; I83-E111 CarbonylContact O-C 3.52Å; I83-E111 VanDerWaalsContact O-CA 3.28Å; I83-E111 WeakPolarHBondContact O-CA 3.3Å; I83-M112 WeakPolarHBondContact CA-O 3.31Å; I83-M112 HydrophobicContact CB-CB 4.14Å; I83-M112 VanDerWaalsContact CB-O 3.28Å; I83-M112 WeakPolarHBondContact CB-O 3.37Å; I83-M112 HydrophobicContact CD1-CB 4.46Å; I83-M112 HydrophobicContact CD1-CG 4.15Å; I83-M112 HydrophobicContact CD1-SD 4.09Å; I83-M112 PolarHBondContact N-O 2.82Å; I83-M112 PolarHBondContact O-N 2.81Å; I83-V114 HydrophobicContact CD1-CG2 3.99Å; I83-L124 HydrophobicContact CB-CD2 4.46Å; I83-L124 HydrophobicContact CD1-CD1 4.06Å; I83-L124 HydrophobicContact CD1-CD2 4Å; I83-L124 HydrophobicContact CG1-CD1 3.74Å; I83-L124 HydrophobicContact CG1-CD2 3.96Å; I83-L124 HydrophobicContact CG2-CD2 3.68Å; I83-I129 HydrophobicContact CG2-CG2 3.62Å
84Q96.6Very high93.3Very high74 Ų7446.2 Ų46.235%0.34624%0.244SC..  trans-12475.6-175-64.3-179.6-40.600110.4V82 E111 P130V82-Q84 HydrophobicContact CG1-CG 4.32Å; Q84-E111 HydrophobicContact CG-CG 4.34Å; Q84-E111 PolarHBondContact NE2-OE1 2.97Å; Q84-E111 VanDerWaalsContact NE2-OE1 3.11Å; Q84-P130 HydrophobicContact CB-CB 4.31Å; Q84-P130 PolarHBondContact N-O 2.9Å; Q84-P130 WeakPolarHBondContact O-CD 3.39Å
85P95.7Very high93.2Very high21 Ų2147.5 Ų47.514%0.13626%0.255CS..  trans-61.1140178.2-2034.4000111.1I83 E90 M91 I94I83-P85 HydrophobicContact CG2-CG 4.15Å; I83-P85 WeakPolarHBondContact O-CD 3.26Å; P85-E90 HydrophobicContact CB-CB 3.79Å; P85-M91 HydrophobicContact CB-CB 3.99Å; P85-M91 HydrophobicContact CG-CB 4.01Å; P85-M91 HydrophobicContact CG-CE 3.77Å; P85-M91 HydrophobicContact CG-SD 3.94Å; P85-I94 HydrophobicContact CG-CG2 4.32Å
86R95.5Very high93.2Very high156 Ų15653.8 Ų53.859%0.58928%0.284SS*.SBendtrans-81.5-21.6-179.8-60.9170.8-70.5-147.1-7.7112.5E90 G128 P130R86-E90 WeakPolarHBondContact CB-OE2 3.49Å; R86-E90 IonicContact CZ-OE1 2.97Å; R86-E90 PolarHBondContact N-OE2 2.68Å; R86-E90 IonicContact NE-OE1 2.67Å; R86-E90 PolarHBondContact NE-OE1 2.95Å; R86-E90 IonicContact NE-OE2 3.93Å; R86-E90 PolarHBondContact NE-OE2 2.68Å; R86-E90 IonicContact NH2-OE1 3.83Å; R86-E90 PolarHBondContact NH2-OE1 3.12Å; R86-E90 IonicContact NH2-OE2 2.92Å; R86-G128 PolarHBondContact NH2-O 3.42Å; R86-P130 HydrophobicContact CG-CG 3.97Å
87T95.2Very high93.4Very high74 Ų7454.6 Ų54.645%0.45429%0.286SS..SBendtrans-141.6159.6-176.469.50000111.2Q89 E90 M91T87-Q89 PolarHBondContact O-N 3.28Å; T87-Q89 PolarHBondContact OG1-N 3.35Å; T87-E90 PolarHBondContact O-N 3.19Å; T87-E90 PolarHBondContact OG1-N 2.82Å; T87-E90 VanDerWaalsContact OG1-N 3.15Å; T87-M91 PolarHBondContact O-N 2.89Å
88L94.1Very high93.6Very high155 Ų15551.7 Ų51.781%0.81227%0.266SS*.Hα-helixtrans-59.4-31.9172.9-176.162.6000112.1M91 G92L88-M91 PolarHBondContact O-N 2.79Å; L88-G92 PolarHBondContact O-N 2.94Å
89Q94.4Very high93.6Very high126 Ų12652.4 Ų52.459%0.58928%0.278SS*.Hα-helixtrans-63.8-49175.2-17562.255.600111T87 M91 G92 D93T87-Q89 PolarHBondContact O-N 3.28Å; T87-Q89 PolarHBondContact OG1-N 3.35Å; Q89-M91 VanDerWaalsContact C-N 3.31Å; Q89-M91 PolarHBondContact O-N 3.29Å; Q89-G92 PolarHBondContact O-N 2.81Å; Q89-G92 VanDerWaalsContact O-N 3.16Å; Q89-D93 PolarHBondContact NE2-OD1 2.9Å; Q89-D93 PolarHBondContact NE2-OD2 3.48Å; Q89-D93 WeakPolarHBondContact O-CB 3.49Å; Q89-D93 VanDerWaalsContact O-CG 3.22Å; Q89-D93 PolarHBondContact O-N 3.47Å
90E94.9Very high93Very high32 Ų3255.7 Ų55.715%0.1530%0.296CS..Hα-helixtrans-60.3-41.1176.7-73.5-178.4-178.300111.9P85 R86 T87 D93 I94P85-E90 HydrophobicContact CB-CB 3.79Å; R86-E90 WeakPolarHBondContact CB-OE2 3.49Å; R86-E90 IonicContact CZ-OE1 2.97Å; R86-E90 PolarHBondContact N-OE2 2.68Å; R86-E90 IonicContact NE-OE1 2.67Å; R86-E90 PolarHBondContact NE-OE1 2.95Å; R86-E90 IonicContact NE-OE2 3.93Å; R86-E90 PolarHBondContact NE-OE2 2.68Å; R86-E90 IonicContact NH2-OE1 3.83Å; R86-E90 PolarHBondContact NH2-OE1 3.12Å; R86-E90 IonicContact NH2-OE2 2.92Å; T87-E90 PolarHBondContact O-N 3.19Å; T87-E90 PolarHBondContact OG1-N 2.82Å; T87-E90 VanDerWaalsContact OG1-N 3.15Å; E90-D93 PolarHBondContact O-N 3.4Å; E90-I94 VanDerWaalsContact O-CG2 3.24Å; E90-I94 WeakPolarHBondContact O-CG2 3.42Å; E90-I94 PolarHBondContact O-N 2.97Å
91M94.2Very high92.5Very high35 Ų3560.5 Ų60.517%0.17231%0.314CS..Hα-helixtrans-60.3-46.4174.6179.264.183.400111.2P85 T87 L88 Q89 I94 A95 F107 M112P85-M91 HydrophobicContact CB-CB 3.99Å; P85-M91 HydrophobicContact CG-CB 4.01Å; P85-M91 HydrophobicContact CG-CE 3.77Å; P85-M91 HydrophobicContact CG-SD 3.94Å; T87-M91 PolarHBondContact O-N 2.89Å; L88-M91 PolarHBondContact O-N 2.79Å; Q89-M91 VanDerWaalsContact C-N 3.31Å; Q89-M91 PolarHBondContact O-N 3.29Å; M91-I94 WeakPolarHBondContact O-CG2 3.35Å; M91-A95 WeakPolarHBondContact O-CB 3.4Å; M91-A95 PolarHBondContact O-N 3.11Å; M91-F107 HydrophobicContact SD-CD1 4.22Å; M91-F107 HydrophobicContact SD-CE1 4.37Å; M91-M112 HydrophobicContact CE-CB 4.32Å; M91-M112 HydrophobicContact SD-CB 4.11Å
92G92.9Very high91.7Very high38 Ų3866.2 Ų66.239%0.39234%0.34SS..Hα-helixtrans-62-45.2177.100000112.6L88 Q89 H96L88-G92 PolarHBondContact O-N 2.94Å; Q89-G92 PolarHBondContact O-N 2.81Å; Q89-G92 VanDerWaalsContact O-N 3.16Å; G92-H96 WeakPolarHBondContact O-CB 3.35Å; G92-H96 PolarHBondContact O-N 2.85Å
93D92.4Very high91.1Very high71 Ų7168.8 Ų68.838%0.3835%0.354SS..Hα-helixtrans-64.6-46.5-178.9-67.4-26.5000111.7Q89 E90 Q97Q89-D93 PolarHBondContact NE2-OD1 2.9Å; Q89-D93 PolarHBondContact NE2-OD2 3.48Å; Q89-D93 WeakPolarHBondContact O-CB 3.49Å; Q89-D93 VanDerWaalsContact O-CG 3.22Å; Q89-D93 PolarHBondContact O-N 3.47Å; E90-D93 PolarHBondContact O-N 3.4Å; D93-Q97 VanDerWaalsContact O-CG 3.3Å; D93-Q97 WeakPolarHBondContact O-CG 3.42Å; D93-Q97 PolarHBondContact O-N 3.09Å; D93-Q97 VanDerWaalsContact O-N 3.08Å
94I93.8Very high90.5Very high0 Ų069.9 Ų69.90%036%0.361CS..Hα-helixtrans-70.3-42.7179-167.558.9000111.8I83 P85 E90 M91 H96 Q97 L98 M112 L123 L124 L127 I129I83-I94 HydrophobicContact CD1-CG1 4.35Å; I83-I94 HydrophobicContact CG2-CG2 4.48Å; P85-I94 HydrophobicContact CG-CG2 4.32Å; E90-I94 VanDerWaalsContact O-CG2 3.24Å; E90-I94 WeakPolarHBondContact O-CG2 3.42Å; E90-I94 PolarHBondContact O-N 2.97Å; M91-I94 WeakPolarHBondContact O-CG2 3.35Å; I94-H96 VanDerWaalsContact C-N 3.3Å; I94-H96 PolarHBondContact O-N 2.97Å; I94-Q97 PolarHBondContact O-N 3.36Å; I94-L98 HydrophobicContact CD1-CD1 3.92Å; I94-L98 HydrophobicContact CD1-CD2 4.44Å; I94-L98 HydrophobicContact CD1-CG 3.89Å; I94-L98 HydrophobicContact CG1-CD1 3.78Å; I94-L98 HydrophobicContact CG1-CG 4.12Å; I94-L98 WeakPolarHBondContact O-CB 3.32Å; I94-L98 WeakPolarHBondContact O-CG 3.25Å; I94-L98 PolarHBondContact O-N 3.31Å; I94-M112 HydrophobicContact CG2-SD 4.22Å; I94-L123 HydrophobicContact CD1-CD2 3.87Å; I94-L123 HydrophobicContact CD1-CG 4.37Å; I94-L124 HydrophobicContact CD1-CD2 3.64Å; I94-L124 HydrophobicContact CD1-CG 4.47Å; I94-L124 HydrophobicContact CG1-CD2 3.83Å; I94-L127 HydrophobicContact CD1-CD1 4.03Å; I94-I129 HydrophobicContact CB-CD1 3.77Å; I94-I129 HydrophobicContact CD1-CD1 4.35Å; I94-I129 HydrophobicContact CG1-CD1 4.26Å; I94-I129 HydrophobicContact CG2-CD1 4.44Å
95A92.5Very high90.1Very high30 Ų3067.1 Ų67.125%0.24835%0.35CS..Hα-helixtrans-62.9-38.3177.700000111.4M91 G99 F107M91-A95 WeakPolarHBondContact O-CB 3.4Å; M91-A95 PolarHBondContact O-N 3.11Å; A95-G99 WeakPolarHBondContact O-CA 3.41Å; A95-G99 PolarHBondContact O-N 3.47Å; A95-F107 HydrophobicContact CB-CE1 4.41Å
96H90.1Very high89.7Confident133 Ų13367.6 Ų67.662%0.61635%0.351SS*.Hα-helixtrans-65.1-46.8175.5-176.565.2000112G92 I94 G99G92-H96 WeakPolarHBondContact O-CB 3.35Å; G92-H96 PolarHBondContact O-N 2.85Å; I94-H96 VanDerWaalsContact C-N 3.3Å; I94-H96 PolarHBondContact O-N 2.97Å; H96-G99 PolarHBondContact O-N 3.3Å
97Q90Very high89.4Confident68 Ų6865.8 Ų65.832%0.31835%0.348SS..Hα-helixtrans-66.6-41.2-179.5-72.9-177.46000112.9D93 I94 L123D93-Q97 VanDerWaalsContact O-CG 3.3Å; D93-Q97 WeakPolarHBondContact O-CG 3.42Å; D93-Q97 PolarHBondContact O-N 3.09Å; D93-Q97 VanDerWaalsContact O-N 3.08Å; I94-Q97 PolarHBondContact O-N 3.36Å; Q97-L123 HydrophobicContact CB-CD2 4.19Å
98L90.4Very high89Confident3 Ų365.4 Ų65.42%0.01635%0.345CS..Hα-helixtrans-76.1-28177.3-64.4-176.3000112.5I83 I94 N100 R101 L103 M112 V114 V120 L123I83-L98 HydrophobicContact CD1-CD1 3.83Å; I94-L98 HydrophobicContact CD1-CD1 3.92Å; I94-L98 HydrophobicContact CD1-CD2 4.44Å; I94-L98 HydrophobicContact CD1-CG 3.89Å; I94-L98 HydrophobicContact CG1-CD1 3.78Å; I94-L98 HydrophobicContact CG1-CG 4.12Å; I94-L98 WeakPolarHBondContact O-CB 3.32Å; I94-L98 WeakPolarHBondContact O-CG 3.25Å; I94-L98 PolarHBondContact O-N 3.31Å; L98-N100 PolarHBondContact O-N 3.22Å; L98-R101 WeakPolarHBondContact O-CA 3.39Å; L98-R101 VanDerWaalsContact O-CB 3.31Å; L98-R101 WeakPolarHBondContact O-CB 3.49Å; L98-R101 PolarHBondContact O-N 3.21Å; L98-L103 HydrophobicContact CD2-CD1 4.27Å; L98-M112 HydrophobicContact CB-CE 4.11Å; L98-M112 HydrophobicContact CD1-CE 3.7Å; L98-M112 HydrophobicContact CD1-SD 4.2Å; L98-V114 HydrophobicContact CD1-CG1 4.47Å; L98-V120 HydrophobicContact CD1-CG1 3.99Å; L98-V120 HydrophobicContact CD2-CB 4.39Å; L98-V120 HydrophobicContact CD2-CG1 3.87Å; L98-V120 HydrophobicContact CD2-CG2 3.89Å; L98-L123 HydrophobicContact CD2-CD2 3.83Å
99G86.1Confident88.6Confident35 Ų3567.1 Ų67.136%0.36135%0.349SS..Hα-helixtrans-57-38.317600000112.6A95 H96 R101 H102A95-G99 WeakPolarHBondContact O-CA 3.41Å; A95-G99 PolarHBondContact O-N 3.47Å; H96-G99 PolarHBondContact O-N 3.3Å; G99-R101 PolarHBondContact O-N 2.91Å; G99-R101 VanDerWaalsContact O-N 3.13Å; G99-H102 PolarHBondContact O-N 3.39Å
100N81Confident88.4Confident118 Ų11865.7 Ų65.763%0.63135%0.349SS*.THydrogen-bonded Turntrans-64.5-15175.4-68-28.9000113.9L98L98-N100 PolarHBondContact O-N 3.22Å
101R83Confident88.3Confident101 Ų10165.6 Ų65.638%0.38135%0.349SS..THydrogen-bonded Turntrans-91.2-3176.3-60.1-178.5172.5-133.93.5112.9L98 G99 L103 L119L98-R101 WeakPolarHBondContact O-CA 3.39Å; L98-R101 VanDerWaalsContact O-CB 3.31Å; L98-R101 WeakPolarHBondContact O-CB 3.49Å; L98-R101 PolarHBondContact O-N 3.21Å; G99-R101 PolarHBondContact O-N 2.91Å; G99-R101 VanDerWaalsContact O-N 3.13Å; R101-L103 HydrophobicContact CB-CD1 3.94Å; R101-L103 HydrophobicContact CB-CG 3.75Å; R101-L103 PolarHBondContact O-N 3.05Å; R101-L103 VanDerWaalsContact O-N 3.1Å; R101-L119 VanDerWaalsContact NH1-CB 3.32Å
102H80.3Confident88.3Confident120 Ų12064.2 Ų64.256%0.55634%0.342SS*.THydrogen-bonded Turntrans52.828-174.9-62.1-75.6000113.8G99 H147G99-H102 PolarHBondContact O-N 3.39Å; H102-H147 AromaticContact CE1-NE2 3.88Å
103L83.8Confident88.2Confident55 Ų5562.7 Ų62.729%0.28833%0.325SS..  trans-69.6131179-68.2170.9000109.4L98 R101 A105 V120L98-L103 HydrophobicContact CD2-CD1 4.27Å; R101-L103 HydrophobicContact CB-CD1 3.94Å; R101-L103 HydrophobicContact CB-CG 3.75Å; R101-L103 PolarHBondContact O-N 3.05Å; R101-L103 VanDerWaalsContact O-N 3.1Å; L103-A105 PolarHBondContact O-N 3.16Å; L103-V120 HydrophobicContact CD1-CG2 3.51Å
104P83.9Confident88.3Confident23 Ų2359.4 Ų59.415%0.14931%0.307CS..  trans-55.4131.1165.1-5.511000109.6F142 H144P104-F142 HydrophobicContact CB-CB 3.5Å; P104-F142 HydrophobicContact CB-CD1 4.29Å; P104-F142 HydrophobicContact CB-CG 4.13Å; P104-H144 VanDerWaalsContact CG-CE1 3.41Å; P104-H144 WeakPolarHBondContact CG-CE1 3.28Å
105A88.2Confident88.1Confident15 Ų1564.1 Ų64.112%0.12433%0.329CS..EExtended strand (participates in β ladder)trans-138.2153.3178.100000110.8L103 F107 M112 L113 V114L103-A105 PolarHBondContact O-N 3.16Å; A105-F107 HydrophobicContact CB-CE2 3.82Å; A105-F107 HydrophobicContact CB-CZ 3.82Å; A105-M112 HydrophobicContact CB-CE 3.65Å; A105-L113 CarbonylContact C-O 3.59Å; A105-L113 VanDerWaalsContact CA-O 3.28Å; A105-L113 WeakPolarHBondContact CA-O 3.24Å; A105-V114 HydrophobicContact CB-CG1 3.82Å
106Q87.2Confident88.2Confident31 Ų3166.1 Ų66.115%0.14533%0.331CS..EExtended strand (participates in β ladder)trans-122153.5166.9-73-170.85.200110.7M112 L113 V138 K140 A141 F142Q106-M112 CarbonylContact O-C 3.51Å; Q106-M112 WeakPolarHBondContact O-CA 3.11Å; Q106-L113 HydrophobicContact CB-CB 4.29Å; Q106-L113 HydrophobicContact CB-CD1 4.41Å; Q106-L113 PolarHBondContact N-O 2.95Å; Q106-L113 PolarHBondContact O-N 2.67Å; Q106-V138 VanDerWaalsContact NE2-CG1 3.3Å; Q106-K140 PolarHBondContact NE2-O 3.04Å; Q106-A141 PolarHBondContact NE2-O 3.24Å; Q106-F142 HydrophobicContact CB-CD1 4.35Å; Q106-F142 HydrophobicContact CB-CE1 4.24Å; Q106-F142 HydrophobicContact CG-CD1 3.72Å; Q106-F142 HydrophobicContact CG-CE1 3.99Å; Q106-F142 HydrophobicContact CG-CG 4.34Å
107F88.7Confident88.4Confident119 Ų11961.9 Ų61.952%0.52231%0.313SS..EExtended strand (participates in β ladder)trans-129.7131.2-176.5-57.1-89.1000108.5M91 A95 A105 E111 M112M91-F107 HydrophobicContact SD-CD1 4.22Å; M91-F107 HydrophobicContact SD-CE1 4.37Å; A95-F107 HydrophobicContact CB-CE1 4.41Å; A105-F107 HydrophobicContact CB-CE2 3.82Å; A105-F107 HydrophobicContact CB-CZ 3.82Å; F107-E111 WeakPolarHBondContact CA-O 3.37Å; F107-M112 HydrophobicContact CD1-CB 3.99Å; F107-M112 HydrophobicContact CD1-CG 3.97Å; F107-M112 HydrophobicContact CE1-CB 4Å; F107-M112 HydrophobicContact CE1-CE 3.99Å; F107-M112 HydrophobicContact CE1-CG 3.54Å; F107-M112 HydrophobicContact CE1-SD 3.65Å; F107-M112 HydrophobicContact CZ-CE 3.89Å; F107-M112 HydrophobicContact CZ-CG 4.19Å; F107-M112 HydrophobicContact CZ-SD 4.19Å
108T86.9Confident88.7Confident66 Ų6665.3 Ų65.341%0.40532%0.324SS..  trans-103.6-177.616076.90000108.1T110 E111 L113T108-T110 PolarHBondContact O-N 3Å; T108-T110 VanDerWaalsContact O-N 3.15Å; T108-T110 PolarHBondContact OG1-N 3.25Å; T108-E111 PolarHBondContact N-O 2.82Å; T108-E111 WeakPolarHBondContact OG1-CB 3.26Å; T108-E111 PolarHBondContact OG1-N 2.61Å; T108-L113 HydrophobicContact CG2-CD1 4.07Å
109E85.5Confident88.9Confident191 Ų19168.6 Ų68.689%0.89334%0.341SS*.SBendtrans-59.2-23.1174.2-63.6-60.7144.200113.2
110T89.7Confident89.3Confident96 Ų9666.9 Ų66.959%0.58932%0.324SS*.SBendtrans-132.7-11.7-171.755.60000114.6T108T108-T110 PolarHBondContact O-N 3Å; T108-T110 VanDerWaalsContact O-N 3.15Å; T108-T110 PolarHBondContact OG1-N 3.25Å
111E93.3Very high90.1Very high30 Ų3062.7 Ų62.714%0.1430%0.3CS..  trans-129.3143.3-172.6-50.7-174.314200111.2V82 I83 Q84 F107 T108 L113 R136V82-E111 HydrophobicContact CG1-CB 4.11Å; V82-E111 VanDerWaalsContact CG1-CD 3.5Å; V82-E111 HydrophobicContact CG1-CG 4.15Å; I83-E111 CarbonylContact O-C 3.52Å; I83-E111 VanDerWaalsContact O-CA 3.28Å; I83-E111 WeakPolarHBondContact O-CA 3.3Å; Q84-E111 HydrophobicContact CG-CG 4.34Å; Q84-E111 PolarHBondContact NE2-OE1 2.97Å; Q84-E111 VanDerWaalsContact NE2-OE1 3.11Å; F107-E111 WeakPolarHBondContact CA-O 3.37Å; T108-E111 PolarHBondContact N-O 2.82Å; T108-E111 WeakPolarHBondContact OG1-CB 3.26Å; T108-E111 PolarHBondContact OG1-N 2.61Å; E111-L113 HydrophobicContact CB-CD1 4.18Å; E111-R136 IonicContact OE2-CZ 3.79Å; E111-R136 IonicContact OE2-NH1 3.22Å; E111-R136 PolarHBondContact OE2-NH1 3.15Å
112M93.5Very high90.7Very high5 Ų561.9 Ų61.93%0.02530%0.303CS..EExtended strand (participates in β ladder)trans-110.6123.2164.4173.8-177.9-175.400108.3I83 M91 I94 L98 A105 Q106 F107 V114I83-M112 WeakPolarHBondContact CA-O 3.31Å; I83-M112 HydrophobicContact CB-CB 4.14Å; I83-M112 VanDerWaalsContact CB-O 3.28Å; I83-M112 WeakPolarHBondContact CB-O 3.37Å; I83-M112 HydrophobicContact CD1-CB 4.46Å; I83-M112 HydrophobicContact CD1-CG 4.15Å; I83-M112 HydrophobicContact CD1-SD 4.09Å; I83-M112 PolarHBondContact N-O 2.82Å; I83-M112 PolarHBondContact O-N 2.81Å; M91-M112 HydrophobicContact CE-CB 4.32Å; M91-M112 HydrophobicContact SD-CB 4.11Å; I94-M112 HydrophobicContact CG2-SD 4.22Å; L98-M112 HydrophobicContact CB-CE 4.11Å; L98-M112 HydrophobicContact CD1-CE 3.7Å; L98-M112 HydrophobicContact CD1-SD 4.2Å; A105-M112 HydrophobicContact CB-CE 3.65Å; Q106-M112 CarbonylContact O-C 3.51Å; Q106-M112 WeakPolarHBondContact O-CA 3.11Å; F107-M112 HydrophobicContact CD1-CB 3.99Å; F107-M112 HydrophobicContact CD1-CG 3.97Å; F107-M112 HydrophobicContact CE1-CB 4Å; F107-M112 HydrophobicContact CE1-CE 3.99Å; F107-M112 HydrophobicContact CE1-CG 3.54Å; F107-M112 HydrophobicContact CE1-SD 3.65Å; F107-M112 HydrophobicContact CZ-CE 3.89Å; F107-M112 HydrophobicContact CZ-CG 4.19Å; F107-M112 HydrophobicContact CZ-SD 4.19Å; M112-V114 HydrophobicContact CE-CG1 3.79Å; M112-V114 HydrophobicContact CG-CG1 4.42Å
113L92.8Very high91.4Very high7 Ų757.4 Ų57.44%0.03728%0.284CS..EExtended strand (participates in β ladder)trans-104.2133179.3-59.880.2000108.4L80 A105 Q106 T108 E111 F142L80-L113 HydrophobicContact CD1-CD2 4.01Å; A105-L113 CarbonylContact C-O 3.59Å; A105-L113 VanDerWaalsContact CA-O 3.28Å; A105-L113 WeakPolarHBondContact CA-O 3.24Å; Q106-L113 HydrophobicContact CB-CB 4.29Å; Q106-L113 HydrophobicContact CB-CD1 4.41Å; Q106-L113 PolarHBondContact N-O 2.95Å; Q106-L113 PolarHBondContact O-N 2.67Å; T108-L113 HydrophobicContact CG2-CD1 4.07Å; E111-L113 HydrophobicContact CB-CD1 4.18Å; L113-F142 HydrophobicContact CB-CE1 4.19Å; L113-F142 HydrophobicContact CB-CZ 4.46Å; L113-F142 WeakPolarHBondContact O-CE1 3.45Å
114V92.7Very high92Very high1 Ų154.8 Ų54.81%0.00627%0.27CS..EExtended strand (participates in β ladder)trans-139153171.5-64.30000109.1L80 L81 I83 L98 A105 M112 V120L80-V114 WeakPolarHBondContact CA-O 3.24Å; L81-V114 HydrophobicContact CB-CG2 3.86Å; L81-V114 HydrophobicContact CD1-CG2 4.4Å; L81-V114 PolarHBondContact N-O 3.08Å; L81-V114 PolarHBondContact O-N 3.47Å; L81-V114 VanDerWaalsContact O-N 3.13Å; I83-V114 HydrophobicContact CD1-CG2 3.99Å; L98-V114 HydrophobicContact CD1-CG1 4.47Å; A105-V114 HydrophobicContact CB-CG1 3.82Å; M112-V114 HydrophobicContact CE-CG1 3.79Å; M112-V114 HydrophobicContact CG-CG1 4.42Å; V114-V120 HydrophobicContact CG2-CG1 4.11Å
115Q91.1Very high92.6Very high99 Ų9958.8 Ų58.846%0.46329%0.285SS..EExtended strand (participates in β ladder)trans-58.6146.8169.8-72.8-176.8-22.100110.6E78 L80 D117 F142E78-Q115 VanDerWaalsContact OE2-CG 3.3Å; E78-Q115 WeakPolarHBondContact OE2-CG 3.43Å; E78-Q115 PolarHBondContact OE2-NE2 3.14Å; L80-Q115 HydrophobicContact CD2-CG 4.23Å; Q115-D117 PolarHBondContact O-N 2.87Å; Q115-F142 HydrophobicContact CG-CE2 4.45Å
116Y94Very high93Very high72 Ų7262.3 Ų62.328%0.28231%0.309SS..  trans-59.6122.3178.4177-104.5000111.4D79 L81 E121 R133D79-Y116 WeakPolarHBondContact O-CB 3.35Å; D79-Y116 PolarHBondContact O-N 2.93Å; L81-Y116 HydrophobicContact CD1-CD2 4.33Å; L81-Y116 HydrophobicContact CD2-CD2 3.89Å; L81-Y116 HydrophobicContact CD2-CE2 4.34Å; L81-Y116 HydrophobicContact CG-CD2 4Å; Y116-E121 HydrophobicContact CE2-CB 4.41Å; Y116-E121 WeakPolarHBondContact CE2-OE2 3.5Å; Y116-E121 PolarHBondContact OH-OE2 3.32Å; Y116-E121 VanDerWaalsContact OH-OE2 3.13Å; Y116-R133 HydrophobicContact CD2-CG 4.26Å; Y116-R133 VanDerWaalsContact CZ-NH1 3.34Å
117D94.1Very high93.3Very high44 Ų4464 Ų6424%0.23532%0.319CS..  trans-138.9124.4168.9176.6-16.2000107.1Q115 L119 V120 E121Q115-D117 PolarHBondContact O-N 2.87Å; D117-L119 PolarHBondContact O-N 3.17Å; D117-L119 WeakPolarHBondContact OD1-CB 3.42Å; D117-L119 PolarHBondContact OD1-N 3.03Å; D117-V120 HydrophobicContact CB-CB 4.18Å; D117-V120 HydrophobicContact CB-CG2 3.81Å; D117-V120 WeakPolarHBondContact O-CB 3.25Å; D117-V120 PolarHBondContact O-N 2.66Å; D117-E121 PolarHBondContact O-N 3.45Å
118Y95.4Very high93.6Very high140 Ų14060.3 Ų60.355%0.54931%0.314SS..Hα-helixtrans-59.4-30.9-179.275.3-84.6000112.7V120 E121 D122Y118-V120 VanDerWaalsContact C-N 3.32Å; Y118-E121 WeakPolarHBondContact O-CB 3.35Å; Y118-E121 PolarHBondContact O-N 2.72Å; Y118-D122 WeakPolarHBondContact O-CB 3.37Å; Y118-D122 VanDerWaalsContact O-CG 3.31Å; Y118-D122 PolarHBondContact O-N 2.86Å
119L94.9Very high94.1Very high72 Ų7257.6 Ų57.638%0.37730%0.297SS..Hα-helixtrans-71.3-30.2176.4-64.4174.6000112.1R101 D117 L123R101-L119 VanDerWaalsContact NH1-CB 3.32Å; D117-L119 PolarHBondContact O-N 3.17Å; D117-L119 WeakPolarHBondContact OD1-CB 3.42Å; D117-L119 PolarHBondContact OD1-N 3.03Å; L119-L123 WeakPolarHBondContact O-CB 3.39Å; L119-L123 PolarHBondContact O-N 3.36Å
120V95.5Very high94.6Very high0 Ų050.7 Ų50.70%027%0.268CS..Hα-helixtrans-73.1-43.2173176.20000109.4L81 L98 L103 V114 D117 Y118 D122 L123 L124L81-V120 HydrophobicContact CD1-CB 3.96Å; L81-V120 HydrophobicContact CD1-CG1 3.76Å; L98-V120 HydrophobicContact CD1-CG1 3.99Å; L98-V120 HydrophobicContact CD2-CB 4.39Å; L98-V120 HydrophobicContact CD2-CG1 3.87Å; L98-V120 HydrophobicContact CD2-CG2 3.89Å; L103-V120 HydrophobicContact CD1-CG2 3.51Å; V114-V120 HydrophobicContact CG2-CG1 4.11Å; D117-V120 HydrophobicContact CB-CB 4.18Å; D117-V120 HydrophobicContact CB-CG2 3.81Å; D117-V120 WeakPolarHBondContact O-CB 3.25Å; D117-V120 PolarHBondContact O-N 2.66Å; Y118-V120 VanDerWaalsContact C-N 3.32Å; V120-D122 VanDerWaalsContact C-N 3.34Å; V120-D122 PolarHBondContact O-N 3.15Å; V120-L123 WeakPolarHBondContact O-CB 3.3Å; V120-L123 PolarHBondContact O-N 2.81Å; V120-L124 HydrophobicContact CG1-CD1 4.08Å; V120-L124 HydrophobicContact CG1-CG 4.45Å; V120-L124 VanDerWaalsContact O-CG 3.28Å; V120-L124 WeakPolarHBondContact O-CG 3.3Å; V120-L124 PolarHBondContact O-N 2.81Å
121E97.3Very high95Very high30 Ų3049 Ų4914%0.1425%0.252CS..Hα-helixtrans-56.8-46.9174.6-162.2-168168.800111.9L81 Y116 D117 Y118 L123 L124 K125 Y131L81-E121 HydrophobicContact CD1-CB 4.15Å; L81-E121 HydrophobicContact CD2-CB 4.45Å; L81-E121 HydrophobicContact CD2-CG 4.24Å; Y116-E121 HydrophobicContact CE2-CB 4.41Å; Y116-E121 WeakPolarHBondContact CE2-OE2 3.5Å; Y116-E121 PolarHBondContact OH-OE2 3.32Å; Y116-E121 VanDerWaalsContact OH-OE2 3.13Å; D117-E121 PolarHBondContact O-N 3.45Å; Y118-E121 WeakPolarHBondContact O-CB 3.35Å; Y118-E121 PolarHBondContact O-N 2.72Å; E121-L123 VanDerWaalsContact C-N 3.32Å; E121-L123 PolarHBondContact O-N 2.82Å; E121-L124 PolarHBondContact O-N 3.01Å; E121-K125 VanDerWaalsContact CD-NZ 3.26Å; E121-K125 WeakPolarHBondContact O-CG 3.28Å; E121-K125 PolarHBondContact O-N 2.86Å; E121-K125 VanDerWaalsContact OE1-CE 3.25Å; E121-K125 WeakPolarHBondContact OE1-CE 3.29Å; E121-K125 IonicContact OE1-NZ 2.68Å; E121-K125 PolarHBondContact OE1-NZ 2.82Å; E121-K125 IonicContact OE2-NZ 3.3Å; E121-Y131 HydrophobicContact CG-CE1 4.43Å; E121-Y131 HydrophobicContact CG-CE2 3.62Å; E121-Y131 WeakPolarHBondContact CG-OH 3.33Å; E121-Y131 PolarHBondContact OE1-OH 3.06Å
122D96.6Very high95.2Very high83 Ų8350.4 Ų50.444%0.44426%0.262SS..Hα-helixtrans-64-37.6177.6-74.6-17000112.3Y118 V120 K125 S126Y118-D122 WeakPolarHBondContact O-CB 3.37Å; Y118-D122 VanDerWaalsContact O-CG 3.31Å; Y118-D122 PolarHBondContact O-N 2.86Å; V120-D122 VanDerWaalsContact C-N 3.34Å; V120-D122 PolarHBondContact O-N 3.15Å; D122-K125 PolarHBondContact O-N 3.31Å; D122-K125 IonicContact OD1-NZ 3.74Å; D122-S126 WeakPolarHBondContact O-CB 3.37Å; D122-S126 PolarHBondContact O-N 2.78Å
123L94.7Very high95.4Very high27 Ų2756.1 Ų56.114%0.14128%0.283CS..Hα-helixtrans-61.6-48.6173.5178.868000111I94 Q97 L98 L119 V120 E121 K125 S126 L127I94-L123 HydrophobicContact CD1-CD2 3.87Å; I94-L123 HydrophobicContact CD1-CG 4.37Å; Q97-L123 HydrophobicContact CB-CD2 4.19Å; L98-L123 HydrophobicContact CD2-CD2 3.83Å; L119-L123 WeakPolarHBondContact O-CB 3.39Å; L119-L123 PolarHBondContact O-N 3.36Å; V120-L123 WeakPolarHBondContact O-CB 3.3Å; V120-L123 PolarHBondContact O-N 2.81Å; E121-L123 VanDerWaalsContact C-N 3.32Å; E121-L123 PolarHBondContact O-N 2.82Å; L123-K125 VanDerWaalsContact C-N 3.33Å; L123-K125 PolarHBondContact O-N 3.43Å; L123-S126 PolarHBondContact O-N 2.75Å; L123-S126 VanDerWaalsContact O-N 3.12Å; L123-S126 PolarHBondContact O-OG 3.35Å; L123-L127 HydrophobicContact CD1-CD1 4.03Å; L123-L127 HydrophobicContact CD1-CG 4.28Å; L123-L127 HydrophobicContact CG-CD1 3.96Å; L123-L127 WeakPolarHBondContact O-CG 3.34Å; L123-L127 PolarHBondContact O-N 2.74Å
124L96.5Very high95.5Very high0 Ų058.7 Ų58.70%030%0.295CS..Hα-helixtrans-59.3-43.4178.8-67.6165.7000111.8L81 I83 I94 V120 E121 S126 L127 G128 I129 Y131L81-L124 HydrophobicContact CD1-CD1 4.18Å; I83-L124 HydrophobicContact CB-CD2 4.46Å; I83-L124 HydrophobicContact CD1-CD1 4.06Å; I83-L124 HydrophobicContact CD1-CD2 4Å; I83-L124 HydrophobicContact CG1-CD1 3.74Å; I83-L124 HydrophobicContact CG1-CD2 3.96Å; I83-L124 HydrophobicContact CG2-CD2 3.68Å; I94-L124 HydrophobicContact CD1-CD2 3.64Å; I94-L124 HydrophobicContact CD1-CG 4.47Å; I94-L124 HydrophobicContact CG1-CD2 3.83Å; V120-L124 HydrophobicContact CG1-CD1 4.08Å; V120-L124 HydrophobicContact CG1-CG 4.45Å; V120-L124 VanDerWaalsContact O-CG 3.28Å; V120-L124 WeakPolarHBondContact O-CG 3.3Å; V120-L124 PolarHBondContact O-N 2.81Å; E121-L124 PolarHBondContact O-N 3.01Å; L124-S126 PolarHBondContact O-N 2.86Å; L124-L127 PolarHBondContact O-N 2.79Å; L124-G128 PolarHBondContact O-N 3.13Å; L124-I129 HydrophobicContact CD2-CB 4.04Å; L124-I129 HydrophobicContact CD2-CG2 3.93Å; L124-I129 PolarHBondContact O-N 2.82Å; L124-I129 VanDerWaalsContact O-N 3.09Å; L124-Y131 HydrophobicContact CB-CD1 3.71Å; L124-Y131 HydrophobicContact CB-CE1 4.05Å; L124-Y131 HydrophobicContact CB-CG 4.42Å; L124-Y131 HydrophobicContact CD1-CD1 4.04Å; L124-Y131 HydrophobicContact CD1-CD2 4.45Å; L124-Y131 HydrophobicContact CD1-CG 3.89Å; L124-Y131 HydrophobicContact CG-CD1 4.47Å
125K96.8Very high95.5Very high106 Ų10664.7 Ų64.746%0.46133%0.327SS..Hα-helixtrans-58.1-46.4173.3-71.9171.1-171.2158.50111.5E121 D122 L123 L127 G128 Y131E121-K125 VanDerWaalsContact CD-NZ 3.26Å; E121-K125 WeakPolarHBondContact O-CG 3.28Å; E121-K125 PolarHBondContact O-N 2.86Å; E121-K125 VanDerWaalsContact OE1-CE 3.25Å; E121-K125 WeakPolarHBondContact OE1-CE 3.29Å; E121-K125 IonicContact OE1-NZ 2.68Å; E121-K125 PolarHBondContact OE1-NZ 2.82Å; E121-K125 IonicContact OE2-NZ 3.3Å; D122-K125 PolarHBondContact O-N 3.31Å; D122-K125 IonicContact OD1-NZ 3.74Å; L123-K125 VanDerWaalsContact C-N 3.33Å; L123-K125 PolarHBondContact O-N 3.43Å; K125-L127 VanDerWaalsContact C-N 3.3Å; K125-L127 PolarHBondContact O-N 2.86Å; K125-G128 PolarHBondContact O-N 2.9Å; K125-G128 VanDerWaalsContact O-N 3.16Å; K125-Y131 WeakPolarHBondContact CE-OH 3.4Å; K125-Y131 HydrophobicContact CG-CE1 4.1Å
126S95.3Very high95.3Very high90 Ų9063.4 Ų63.463%0.62932%0.318SS*.Hα-helixtrans-64.7-34-178.8780000113.2D122 L123 L124 G128D122-S126 WeakPolarHBondContact O-CB 3.37Å; D122-S126 PolarHBondContact O-N 2.78Å; L123-S126 PolarHBondContact O-N 2.75Å; L123-S126 VanDerWaalsContact O-N 3.12Å; L123-S126 PolarHBondContact O-OG 3.35Å; L124-S126 PolarHBondContact O-N 2.86Å; S126-G128 VanDerWaalsContact C-N 3.35Å
127L93.6Very high94.8Very high67 Ų6763.6 Ų63.635%0.35132%0.32SS..Hα-helixtrans-84.1-10.6177.5-63.2174.7000112.8I94 L123 L124 K125 I129I94-L127 HydrophobicContact CD1-CD1 4.03Å; L123-L127 HydrophobicContact CD1-CD1 4.03Å; L123-L127 HydrophobicContact CD1-CG 4.28Å; L123-L127 HydrophobicContact CG-CD1 3.96Å; L123-L127 WeakPolarHBondContact O-CG 3.34Å; L123-L127 PolarHBondContact O-N 2.74Å; L124-L127 PolarHBondContact O-N 2.79Å; K125-L127 VanDerWaalsContact C-N 3.3Å; K125-L127 PolarHBondContact O-N 2.86Å; L127-I129 HydrophobicContact CB-CD1 3.9Å; L127-I129 HydrophobicContact CB-CG1 3.82Å; L127-I129 HydrophobicContact CD1-CD1 3.87Å; L127-I129 PolarHBondContact O-N 2.87Å
128G95.5Very high94.1Very high41 Ų4161.7 Ų61.742%0.42331%0.311SS..THydrogen-bonded Turntrans61.930.7-174.100000112.9R86 L124 K125 S126R86-G128 PolarHBondContact NH2-O 3.42Å; L124-G128 PolarHBondContact O-N 3.13Å; K125-G128 PolarHBondContact O-N 2.9Å; K125-G128 VanDerWaalsContact O-N 3.16Å; S126-G128 VanDerWaalsContact C-N 3.35Å
129I96.3Very high93.2Very high9 Ų959.6 Ų59.65%0.04631%0.309CS..  trans-84.9126.6176.5-66.5177.8000108.2I83 I94 L124 L127I83-I129 HydrophobicContact CG2-CG2 3.62Å; I94-I129 HydrophobicContact CB-CD1 3.77Å; I94-I129 HydrophobicContact CD1-CD1 4.35Å; I94-I129 HydrophobicContact CG1-CD1 4.26Å; I94-I129 HydrophobicContact CG2-CD1 4.44Å; L124-I129 HydrophobicContact CD2-CB 4.04Å; L124-I129 HydrophobicContact CD2-CG2 3.93Å; L124-I129 PolarHBondContact O-N 2.82Å; L124-I129 VanDerWaalsContact O-N 3.09Å; L127-I129 HydrophobicContact CB-CD1 3.9Å; L127-I129 HydrophobicContact CB-CG1 3.82Å; L127-I129 HydrophobicContact CD1-CD1 3.87Å; L127-I129 PolarHBondContact O-N 2.87Å
130P97.6Very high92.3Very high46 Ų4662.2 Ų62.230%0.29932%0.317SS..  trans-61.5139.2177.5-2132.4000111.9Q84 R86Q84-P130 HydrophobicContact CB-CB 4.31Å; Q84-P130 PolarHBondContact N-O 2.9Å; Q84-P130 WeakPolarHBondContact O-CD 3.39Å; R86-P130 HydrophobicContact CG-CG 3.97Å
131Y97.6Very high91.3Very high60 Ų6062.6 Ų62.624%0.23532%0.32CS..EExtended strand (participates in β ladder)trans-152.4160.1172.171.4-83.6000110.6L81 V82 E121 L124 K125L81-Y131 HydrophobicContact CD2-CD2 3.63Å; L81-Y131 HydrophobicContact CD2-CE2 3.82Å; V82-Y131 CarbonylContact O-C 3.54Å; V82-Y131 WeakPolarHBondContact O-CA 3.38Å; E121-Y131 HydrophobicContact CG-CE1 4.43Å; E121-Y131 HydrophobicContact CG-CE2 3.62Å; E121-Y131 WeakPolarHBondContact CG-OH 3.33Å; E121-Y131 PolarHBondContact OE1-OH 3.06Å; L124-Y131 HydrophobicContact CB-CD1 3.71Å; L124-Y131 HydrophobicContact CB-CE1 4.05Å; L124-Y131 HydrophobicContact CB-CG 4.42Å; L124-Y131 HydrophobicContact CD1-CD1 4.04Å; L124-Y131 HydrophobicContact CD1-CD2 4.45Å; L124-Y131 HydrophobicContact CD1-CG 3.89Å; L124-Y131 HydrophobicContact CG-CD1 4.47Å; K125-Y131 WeakPolarHBondContact CE-OH 3.4Å; K125-Y131 HydrophobicContact CG-CE1 4.1Å
132V97.5Very high90.1Very high60 Ų6061.8 Ų61.836%0.36432%0.317SS..EExtended strand (participates in β ladder)trans-124143.4169179.20000108.4V82 E134V82-V132 PolarHBondContact N-O 3Å; V82-V132 PolarHBondContact O-N 2.8Å; V132-E134 HydrophobicContact CG1-CB 4.48Å
133R97.1Very high88.4Confident124 Ų12465.9 Ų65.947%0.46833%0.326SS..EExtended strand (participates in β ladder)trans-99.4124.9167.5-177.4-179.5175.8-177.9-1.7108.8D79 L80 L81 Y116D79-R133 VanDerWaalsContact OD1-CG 3.3Å; D79-R133 WeakPolarHBondContact OD1-CG 3.48Å; D79-R133 IonicContact OD1-CZ 3.16Å; D79-R133 IonicContact OD1-NE 3.31Å; D79-R133 PolarHBondContact OD1-NE 2.96Å; D79-R133 IonicContact OD1-NH2 3.32Å; D79-R133 IonicContact OD2-CZ 2.68Å; D79-R133 VanDerWaalsContact OD2-CZ 3.31Å; D79-R133 IonicContact OD2-NE 3.58Å; D79-R133 PolarHBondContact OD2-NE 3.27Å; D79-R133 IonicContact OD2-NH2 2.85Å; D79-R133 PolarHBondContact OD2-NH2 3.02Å; L80-R133 VanDerWaalsContact O-CA 3.29Å; L80-R133 WeakPolarHBondContact O-CA 3.34Å; L81-R133 HydrophobicContact CD2-CB 4.21Å; Y116-R133 HydrophobicContact CD2-CG 4.26Å; Y116-R133 VanDerWaalsContact CZ-NH1 3.34Å
134E95.3Very high86.7Confident61 Ų6170.6 Ų70.629%0.28535%0.347SS..EExtended strand (participates in β ladder)trans-151.9149.7-178.555.8177.9-119.500112.3L80 V82 V132 R136L80-E134 PolarHBondContact N-O 2.83Å; L80-E134 PolarHBondContact O-N 2.93Å; V82-E134 HydrophobicContact CG2-CG 3.7Å; V132-E134 HydrophobicContact CG1-CB 4.48Å; E134-R136 HydrophobicContact CG-CB 4.39Å; E134-R136 PolarHBondContact O-N 2.84Å; E134-R136 IonicContact OE1-CZ 2.82Å; E134-R136 IonicContact OE1-NE 3.43Å; E134-R136 PolarHBondContact OE1-NE 3.31Å; E134-R136 IonicContact OE1-NH2 2.65Å; E134-R136 PolarHBondContact OE1-NH2 2.84Å; E134-R136 IonicContact OE2-NH2 3.74Å
135D92.3Very high84.6Confident128 Ų12877.4 Ų77.468%0.68438%0.382SS*.EExtended strand (participates in β ladder)trans-77.1108165.8-66-69.8000109E78E78-D135 CarbonylContact O-C 3.58Å; E78-D135 VanDerWaalsContact O-CA 3.31Å; E78-D135 WeakPolarHBondContact O-CA 3.41Å
136R88.2Confident82.1Confident72 Ų7275.2 Ų75.227%0.27239%0.389SS..EExtended strand (participates in β ladder)trans-126.8134.8-178.1-179.1-177.7-78.2-173.95.1110.7E78 L80 E111 E134E78-R136 PolarHBondContact N-O 3.35Å; E78-R136 PolarHBondContact O-N 3.02Å; L80-R136 HydrophobicContact CD1-CB 3.93Å; L80-R136 HydrophobicContact CD1-CG 4.49Å; E111-R136 IonicContact OE2-CZ 3.79Å; E111-R136 IonicContact OE2-NH1 3.22Å; E111-R136 PolarHBondContact OE2-NH1 3.15Å; E134-R136 HydrophobicContact CG-CB 4.39Å; E134-R136 PolarHBondContact O-N 2.84Å; E134-R136 IonicContact OE1-CZ 2.82Å; E134-R136 IonicContact OE1-NE 3.43Å; E134-R136 PolarHBondContact OE1-NE 3.31Å; E134-R136 IonicContact OE1-NH2 2.65Å; E134-R136 PolarHBondContact OE1-NH2 2.84Å; E134-R136 IonicContact OE2-NH2 3.74Å
137K82.3Confident79.4Confident75 Ų7577 Ų7733%0.32639%0.387SS..EExtended strand (participates in β ladder)trans-76.1125.5164.1-67.8-170.7176.6-1710109.2Y59 D74 V75 S77Y59-K137 HydrophobicContact CE2-CD 4.29Å; D74-K137 IonicContact OD1-NZ 2.73Å; D74-K137 PolarHBondContact OD1-NZ 3.29Å; D74-K137 IonicContact OD2-NZ 3.7Å; D74-K137 PolarHBondContact OD2-NZ 2.75Å; V75-K137 VanDerWaalsContact O-CD 3.31Å; V75-K137 WeakPolarHBondContact O-CD 3.31Å; V75-K137 WeakPolarHBondContact O-CE 3.49Å; S77-K137 WeakPolarHBondContact OG-CG 3.43Å
138V79.9Confident76.7Confident5 Ų578.9 Ų78.93%0.0341%0.406CS..  trans-100.2125-177.3-172.10000109.7L80 Q106 K140 F142L80-V138 HydrophobicContact CD1-CG2 3.4Å; L80-V138 VanDerWaalsContact CD1-CG2 3.4Å; Q106-V138 VanDerWaalsContact NE2-CG1 3.3Å; V138-K140 VanDerWaalsContact C-N 3.3Å; V138-K140 WeakPolarHBondContact CG1-O 3.26Å; V138-K140 PolarHBondContact O-N 2.88Å; V138-F142 HydrophobicContact CB-CE2 4.42Å; V138-F142 HydrophobicContact CG1-CE2 4.44Å; V138-F142 HydrophobicContact CG1-CZ 4.49Å; V138-F142 HydrophobicContact CG2-CE2 3.91Å; V138-F142 HydrophobicContact CG2-CZ 4Å
139N75.7Confident73.9Confident96 Ų9684.8 Ų84.851%0.51342%0.422SS..SBendtrans-67.5-29.7-171.7-71.3-22.6000114.1Q58 Y59Q58-N139 WeakPolarHBondContact CA-O 3.27Å; Q58-N139 WeakPolarHBondContact CB-O 3.3Å; Y59-N139 VanDerWaalsContact CD1-OD1 3.32Å; Y59-N139 WeakPolarHBondContact CD1-OD1 3.32Å; Y59-N139 PolarHBondContact N-O 2.86Å
140K76.7Confident71.1Confident126 Ų12695.3 Ų95.355%0.54848%0.479SS..SBendtrans-117.2163.7-178-66.2-177.7179.21780109.7N29 Q58 Q106 V138N29-K140 PolarHBondContact ND2-O 2.76Å; Q58-K140 HydrophobicContact CG-CG 4.4Å; Q106-K140 PolarHBondContact NE2-O 3.04Å; V138-K140 VanDerWaalsContact C-N 3.3Å; V138-K140 WeakPolarHBondContact CG1-O 3.26Å; V138-K140 PolarHBondContact O-N 2.88Å
141A74Confident69.8Low8 Ų897.8 Ų97.87%0.06649%0.488CS..PPolyproline II helixtrans-67.6139.4169.800000111.5N29 L32 V33 Q106 R143N29-A141 VanDerWaalsContact OD1-CA 3.26Å; N29-A141 WeakPolarHBondContact OD1-CA 3.45Å; L32-A141 HydrophobicContact CB-CB 3.79Å; L32-A141 HydrophobicContact CD1-CB 4.48Å; V33-A141 HydrophobicContact CG1-CB 3.42Å; V33-A141 VanDerWaalsContact CG1-CB 3.42Å; Q106-A141 PolarHBondContact NE2-O 3.24Å; A141-R143 PolarHBondContact O-N 2.89Å
142F72Confident68.3Low14 Ų1499.8 Ų99.86%0.06150%0.501CS..PPolyproline II helixtrans-61.3121.4161.5-75.6-78.1000107.6N29 E78 L80 P104 Q106 L113 Q115 V138N29-F142 HydrophobicContact CB-CD2 4.28Å; N29-F142 WeakPolarHBondContact OD1-CD2 3.17Å; N29-F142 PolarHBondContact OD1-N 3.18Å; E78-F142 VanDerWaalsContact OE2-CE2 3.32Å; E78-F142 WeakPolarHBondContact OE2-CE2 3.23Å; L80-F142 HydrophobicContact CD1-CZ 4.17Å; L80-F142 HydrophobicContact CD2-CE2 3.97Å; L80-F142 HydrophobicContact CD2-CZ 3.59Å; P104-F142 HydrophobicContact CB-CB 3.5Å; P104-F142 HydrophobicContact CB-CD1 4.29Å; P104-F142 HydrophobicContact CB-CG 4.13Å; Q106-F142 HydrophobicContact CB-CD1 4.35Å; Q106-F142 HydrophobicContact CB-CE1 4.24Å; Q106-F142 HydrophobicContact CG-CD1 3.72Å; Q106-F142 HydrophobicContact CG-CE1 3.99Å; Q106-F142 HydrophobicContact CG-CG 4.34Å; L113-F142 HydrophobicContact CB-CE1 4.19Å; L113-F142 HydrophobicContact CB-CZ 4.46Å; L113-F142 WeakPolarHBondContact O-CE1 3.45Å; Q115-F142 HydrophobicContact CG-CE2 4.45Å; V138-F142 HydrophobicContact CB-CE2 4.42Å; V138-F142 HydrophobicContact CG1-CE2 4.44Å; V138-F142 HydrophobicContact CG1-CZ 4.49Å; V138-F142 HydrophobicContact CG2-CE2 3.91Å; V138-F142 HydrophobicContact CG2-CZ 4Å
143R62.6Low66.7Low169 Ų169102 Ų10264%0.63851%0.509SS*.BIsolated β-bridgetrans-91.6132.8175.4-73-171.4174.3165.2-1.3109.2D56 A141D56-R143 IonicContact OD2-CZ 3.95Å; D56-R143 IonicContact OD2-NE 2.83Å; D56-R143 PolarHBondContact OD2-NE 2.83Å; D56-R143 IonicContact OD2-NH2 2.94Å; D56-R143 PolarHBondContact OD2-NH2 3.06Å; A141-R143 PolarHBondContact O-N 2.89Å
144H57.7Low64.9Low125 Ų125100.7 Ų100.758%0.57951%0.511SS*.PPolyproline II helixtrans-73.9141.9155.2-66.9-84.1000108.4P104 G146P104-H144 VanDerWaalsContact CG-CE1 3.41Å; P104-H144 WeakPolarHBondContact CG-CE1 3.28Å; H144-G146 PolarHBondContact O-N 3.37Å
145I53.2Low63Low143 Ų143103.2 Ų103.273%0.73353%0.525SS*.  trans-67.692.8161.1-58.4172.3000105.4H147I145-H147 PolarHBondContact O-N 2.83Å
146G43.9Very low61Low60 Ų60101.5 Ų101.562%0.61952%0.515SS*.  trans-65.1114.7175.900000108.8H144 S148H144-G146 PolarHBondContact O-N 3.37Å; G146-S148 PolarHBondContact O-N 3.01Å
147H38.8Very low59.1Low127 Ų127103.6 Ų103.659%0.58853%0.532SS*.  trans-69.890.3154.4-67.8-78.2000106.4H102 I145 H149H102-H147 AromaticContact CE1-NE2 3.88Å; I145-H147 PolarHBondContact O-N 2.83Å; H147-H149 PolarHBondContact O-N 3.01Å
148S37.3Very low57.3Low107 Ų107105.8 Ų105.875%0.74855%0.548SS*.  trans-65.492.6153.744.40000106.1G146 D150G146-S148 PolarHBondContact O-N 3.01Å; S148-D150 PolarHBondContact O-N 2.69Å
149H35.4Very low55.4Low166 Ų166114.3 Ų114.377%0.76959%0.591SS**  trans-69.4104.4159-72-72.2000106.5H147H147-H149 PolarHBondContact O-N 3.01Å
150D37.8Very low53.6Low230 Ų230115.9 Ų115.9100%1.2360%0.598SS**  trans-84.40147.8-76.5-28.6000108.6S148S148-D150 PolarHBondContact O-N 2.69Å

Retrieved 150 of 150 residues in 450.4 ms (Link to these results)

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