X5J4J0_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4J0, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 89 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S57.8Low90Very high153 Ų15341.4 Ų41.4100%1.0723%0.226SC*.  0112.1030.70000108.2
2G76.3Confident90.2Very high23 Ų2347.2 Ų47.224%0.23727%0.267CS..  trans-92.5143172.600000109.4H23 G71G2-H23 WeakPolarHBondContact CA-NE2 3.36Å; G2-G71 WeakPolarHBondContact O-CA 3.49Å; G2-G71 PolarHBondContact O-N 3.22Å
3Y86.6Confident90.4Very high81 Ų8149.3 Ų49.332%0.31831%0.306SS..EExtended strand (participates in β ladder)trans-137152.3163.744.3-88.8000108.4W5 H23 Y24 Q69Y3-W5 AromaticContact CD2-CH2 3.78Å; Y3-W5 HydrophobicContact CD2-CH2 3.78Å; Y3-W5 AromaticContact CD2-CZ2 3.69Å; Y3-W5 HydrophobicContact CD2-CZ2 3.69Å; Y3-W5 HydrophobicContact CD2-CZ3 4.2Å; Y3-W5 AromaticContact CE2-CH2 3.33Å; Y3-W5 HydrophobicContact CE2-CH2 3.33Å; Y3-W5 AromaticContact CE2-CZ2 3.3Å; Y3-W5 HydrophobicContact CE2-CZ2 3.3Å; Y3-W5 HydrophobicContact CE2-CZ3 4.15Å; Y3-H23 PolarHBondContact O-CD2 2.98Å; Y3-Y24 HydrophobicContact CD2-CD2 4.34Å; Y3-Y24 HydrophobicContact CE1-CD2 4.02Å; Y3-Y24 HydrophobicContact CE1-CE2 4.39Å; Y3-Y24 AromaticContact CE2-CD2 3.65Å; Y3-Y24 HydrophobicContact CE2-CD2 3.65Å; Y3-Y24 HydrophobicContact CE2-CE2 4.3Å; Y3-Y24 AromaticContact CZ-CD2 3.45Å; Y3-Y24 VanDerWaalsContact CZ-CD2 3.45Å; Y3-Y24 AromaticContact CZ-CE2 3.76Å; Y3-Y24 VanDerWaalsContact O-CB 3.3Å; Y3-Y24 WeakPolarHBondContact O-CB 3.31Å; Y3-Y24 PolarHBondContact O-N 2.87Å; Y3-Y24 WeakPolarHBondContact OH-CD2 3.41Å; Y3-Y24 VanDerWaalsContact OH-CE2 3.29Å; Y3-Y24 WeakPolarHBondContact OH-CE2 3.32Å; Y3-Q69 WeakPolarHBondContact CA-O 3.49Å; Y3-Q69 VanDerWaalsContact CB-O 3.27Å; Y3-Q69 WeakPolarHBondContact CB-O 3.34Å
4S91.9Very high90.4Very high10 Ų1054.8 Ų54.87%0.0733%0.332CS..EExtended strand (participates in β ladder)trans-122.8150.2176.542.70000110.2H6 I22 R68 Q69S4-H6 WeakPolarHBondContact CB-NE2 3.49Å; S4-H6 PolarHBondContact OG-NE2 3.22Å; S4-I22 WeakPolarHBondContact CA-O 3.4Å; S4-R68 WeakPolarHBondContact O-CA 3.29Å; S4-Q69 PolarHBondContact N-O 2.84Å; S4-Q69 PolarHBondContact O-N 2.8Å
5W94.6Very high90.7Very high44 Ų4460.5 Ų60.517%0.16735%0.351CS..EExtended strand (participates in β ladder)trans-109.6127.8172.1-60.8-87.9000109.2Y3 Y21 I22 Y24 F49 A67Y3-W5 AromaticContact CD2-CH2 3.78Å; Y3-W5 HydrophobicContact CD2-CH2 3.78Å; Y3-W5 AromaticContact CD2-CZ2 3.69Å; Y3-W5 HydrophobicContact CD2-CZ2 3.69Å; Y3-W5 HydrophobicContact CD2-CZ3 4.2Å; Y3-W5 AromaticContact CE2-CH2 3.33Å; Y3-W5 HydrophobicContact CE2-CH2 3.33Å; Y3-W5 AromaticContact CE2-CZ2 3.3Å; Y3-W5 HydrophobicContact CE2-CZ2 3.3Å; Y3-W5 HydrophobicContact CE2-CZ3 4.15Å; W5-Y21 CarbonylContact O-C 3.51Å; W5-Y21 WeakPolarHBondContact O-CA 3.31Å; W5-Y21 VanDerWaalsContact O-CB 3.27Å; W5-Y21 WeakPolarHBondContact O-CB 3.26Å; W5-I22 HydrophobicContact CB-CG2 4.36Å; W5-I22 HydrophobicContact CE3-CG2 4.24Å; W5-I22 PolarHBondContact N-O 3.06Å; W5-I22 PolarHBondContact O-N 3.32Å; W5-Y24 HydrophobicContact CH2-CD2 4.21Å; W5-F49 HydrophobicContact CB-CD1 4.08Å; W5-F49 HydrophobicContact CB-CD2 3.87Å; W5-F49 HydrophobicContact CB-CE1 4.05Å; W5-F49 HydrophobicContact CB-CE2 3.83Å; W5-F49 HydrophobicContact CB-CG 4Å; W5-F49 HydrophobicContact CB-CZ 3.92Å; W5-F49 AromaticContact CD1-CD1 3.75Å; W5-F49 AromaticContact CD1-CE1 3.28Å; W5-F49 AromaticContact CD1-CZ 3.69Å; W5-F49 HydrophobicContact CD2-CD1 4.18Å; W5-F49 HydrophobicContact CD2-CE1 4.46Å; W5-F49 AromaticContact CG-CD1 3.76Å; W5-F49 HydrophobicContact CG-CD1 3.76Å; W5-F49 HydrophobicContact CG-CD2 4.44Å; W5-F49 AromaticContact CG-CE1 3.7Å; W5-F49 HydrophobicContact CG-CE1 3.7Å; W5-F49 HydrophobicContact CG-CE2 4.38Å; W5-F49 HydrophobicContact CG-CG 4.15Å; W5-F49 HydrophobicContact CG-CZ 4.02Å; W5-F49 AromaticContact NE1-CE1 3.77Å; W5-A67 CarbonylContact C-O 3.49Å; W5-A67 WeakPolarHBondContact CA-O 3.23Å
6H95.8Very high91Very high8 Ų862.6 Ų62.64%0.03736%0.36CS..EExtended strand (participates in β ladder)trans-112.5147.4-173.5-65-117.9000109.6S4 W18 G20 Y21 C66 A67 Q69 F76S4-H6 WeakPolarHBondContact CB-NE2 3.49Å; S4-H6 PolarHBondContact OG-NE2 3.22Å; H6-W18 AromaticContact ND1-CD1 3.96Å; H6-W18 AromaticContact ND1-NE1 3.25Å; H6-W18 PolarHBondContact ND1-NE1 3.47Å; H6-G20 WeakPolarHBondContact CA-O 3.48Å; H6-Y21 AromaticContact CE1-CD1 3.56Å; H6-Y21 AromaticContact CE1-CG 3.75Å; H6-Y21 WeakPolarHBondContact ND1-CB 3.41Å; H6-C66 CarbonylContact O-C 3.52Å; H6-C66 VanDerWaalsContact O-CA 3.31Å; H6-C66 WeakPolarHBondContact O-CA 3.42Å; H6-A67 PolarHBondContact N-O 3.31Å; H6-A67 PolarHBondContact O-N 3.05Å; H6-Q69 PolarHBondContact CE1-OE1 3.47Å; H6-Q69 PolarHBondContact NE2-OE1 2.82Å; H6-F76 HydrophobicContact CB-CE1 3.81Å; H6-F76 HydrophobicContact CB-CZ 4.09Å; H6-F76 AromaticContact CD2-CE1 3.59Å; H6-F76 AromaticContact CE1-CE1 3.89Å; H6-F76 AromaticContact CG-CE1 3.39Å; H6-F76 AromaticContact CG-CZ 3.87Å; H6-F76 AromaticContact ND1-CE1 3.57Å; H6-F76 AromaticContact ND1-CZ 3.75Å; H6-F76 AromaticContact NE2-CE1 3.95Å
7W97.6Very high91.4Very high35 Ų3561.4 Ų61.413%0.13335%0.35CS..EExtended strand (participates in β ladder)trans-109.6130.9168.6-74.9103.9000109.7M19 G20 F49 L51 C66W7-M19 HydrophobicContact CB-CB 4.16Å; W7-M19 WeakPolarHBondContact O-CB 3.41Å; W7-M19 PolarHBondContact O-N 3.38Å; W7-G20 PolarHBondContact N-O 3.21Å; W7-F49 AromaticContact CE2-CD2 3.86Å; W7-F49 AromaticContact CE2-CE2 3.79Å; W7-F49 HydrophobicContact CH2-CE2 4.5Å; W7-F49 AromaticContact CZ2-CD2 3.86Å; W7-F49 HydrophobicContact CZ2-CD2 3.86Å; W7-F49 AromaticContact CZ2-CE2 3.73Å; W7-F49 HydrophobicContact CZ2-CE2 3.73Å; W7-F49 AromaticContact NE1-CD2 3.59Å; W7-F49 AromaticContact NE1-CE2 3.89Å; W7-L51 HydrophobicContact CB-CD1 4.47Å; W7-L51 HydrophobicContact CB-CD2 4.23Å; W7-L51 HydrophobicContact CD2-CB 3.68Å; W7-L51 HydrophobicContact CD2-CD2 4.09Å; W7-L51 HydrophobicContact CD2-CG 4.43Å; W7-L51 HydrophobicContact CE3-CB 4.29Å; W7-L51 HydrophobicContact CE3-CD2 4.2Å; W7-L51 HydrophobicContact CG-CB 3.89Å; W7-L51 HydrophobicContact CG-CD1 4.3Å; W7-L51 HydrophobicContact CG-CD2 4.12Å; W7-L51 HydrophobicContact CG-CG 4.34Å; W7-L51 HydrophobicContact CZ2-CB 3.99Å; W7-C66 HydrophobicContact CD2-CB 4.44Å; W7-C66 HydrophobicContact CE3-CB 4.12Å; W7-C66 HydrophobicContact CH2-CB 4Å; W7-C66 HydrophobicContact CZ2-CB 4.32Å; W7-C66 HydrophobicContact CZ3-CB 3.89Å
8I97.4Very high91.7Very high7 Ų762.3 Ų62.34%0.03635%0.347CS..EExtended strand (participates in β ladder)trans-137.2133.6-176-59.2155.4000106.6L16 E17 Y65 A67 F76 W79I8-L16 HydrophobicContact CG2-CB 4.3Å; I8-L16 HydrophobicContact CG2-CD2 3.92Å; I8-E17 WeakPolarHBondContact CA-O 3.35Å; I8-Y65 PolarHBondContact N-O 2.8Å; I8-Y65 PolarHBondContact O-N 3.06Å; I8-A67 HydrophobicContact CD1-CB 3.94Å; I8-F76 HydrophobicContact CD1-CD2 4.01Å; I8-F76 HydrophobicContact CD1-CE2 3.54Å; I8-F76 HydrophobicContact CD1-CZ 3.92Å; I8-W79 HydrophobicContact CB-CH2 4.44Å; I8-W79 HydrophobicContact CB-CZ3 4.18Å; I8-W79 HydrophobicContact CD1-CE3 4.48Å; I8-W79 HydrophobicContact CD1-CH2 3.3Å; I8-W79 HydrophobicContact CD1-CZ2 4Å; I8-W79 HydrophobicContact CD1-CZ3 3.58Å; I8-W79 HydrophobicContact CG1-CH2 4.41Å; I8-W79 HydrophobicContact CG1-CZ3 4.49Å; I8-W79 HydrophobicContact CG2-CH2 4.24Å; I8-W79 HydrophobicContact CG2-CZ3 4.23Å
9R97.4Very high92Very high13 Ų1359 Ų595%0.04933%0.329CS..EExtended strand (participates in β ladder)trans-113143.4173.565-179.8177.1172.84.3111.1F11 L16 E17 M19 D60 A62 T63 Y64R9-F11 HydrophobicContact CG-CE2 4.32Å; R9-F11 HydrophobicContact CG-CZ 4.24Å; R9-F11 VanDerWaalsContact NE-CZ 3.35Å; R9-L16 CarbonylContact O-C 3.54Å; R9-L16 WeakPolarHBondContact O-CA 3.34Å; R9-E17 HydrophobicContact CG-CB 4.09Å; R9-E17 IonicContact CZ-OE2 3.1Å; R9-E17 PolarHBondContact N-O 3.29Å; R9-E17 IonicContact NE-OE2 2.71Å; R9-E17 PolarHBondContact NE-OE2 3.41Å; R9-E17 IonicContact NH2-OE2 3.7Å; R9-E17 PolarHBondContact NH2-OE2 3.27Å; R9-E17 PolarHBondContact O-N 3.44Å; R9-M19 HydrophobicContact CB-SD 4.02Å; R9-M19 HydrophobicContact CG-CG 4.16Å; R9-M19 HydrophobicContact CG-SD 4.01Å; R9-D60 IonicContact CZ-OD1 3.7Å; R9-D60 IonicContact NH1-OD1 3.35Å; R9-D60 PolarHBondContact NH1-OD1 2.68Å; R9-D60 IonicContact NH2-OD1 3.03Å; R9-A62 HydrophobicContact CB-CB 3.97Å; R9-A62 HydrophobicContact CG-CB 4.48Å; R9-T63 CarbonylContact C-O 3.55Å; R9-T63 WeakPolarHBondContact CA-O 3.37Å; R9-Y64 HydrophobicContact CB-CD1 3.96Å; R9-Y64 HydrophobicContact CB-CE1 3.97Å; R9-Y64 HydrophobicContact CB-CG 4.28Å
10Q98Very high92.2Very high43 Ų4356.1 Ų56.120%0.20131%0.312CS..EExtended strand (participates in β ladder)trans-114.6115.3177.9-169-178.424.500109.1N14 K15 L16 A62 T63 Y65Q10-N14 PolarHBondContact NE2-OD1 3.04Å; Q10-K15 CarbonylContact C-O 3.5Å; Q10-K15 WeakPolarHBondContact CA-O 3.5Å; Q10-L16 HydrophobicContact CB-CD2 3.6Å; Q10-L16 HydrophobicContact CG-CD2 3.74Å; Q10-L16 HydrophobicContact CG-CG 4.48Å; Q10-A62 WeakPolarHBondContact O-CA 3.21Å; Q10-A62 WeakPolarHBondContact O-CB 3.39Å; Q10-T63 PolarHBondContact N-O 2.88Å; Q10-T63 PolarHBondContact O-N 3Å; Q10-Y65 HydrophobicContact CB-CD2 4.3Å; Q10-Y65 HydrophobicContact CB-CE2 3.66Å; Q10-Y65 PolarHBondContact OE1-OH 2.84Å
11F97.1Very high92.4Very high38 Ų3856.4 Ų56.417%0.16731%0.309CS..  trans-76.1159.2175.5-62.6-76.7000111.2R9 G13 N14 K15 E17 E59 A62R9-F11 HydrophobicContact CG-CE2 4.32Å; R9-F11 HydrophobicContact CG-CZ 4.24Å; R9-F11 VanDerWaalsContact NE-CZ 3.35Å; F11-G13 PolarHBondContact O-N 2.88Å; F11-N14 PolarHBondContact O-N 3.08Å; F11-K15 HydrophobicContact CB-CB 4.44Å; F11-K15 HydrophobicContact CD2-CB 4.33Å; F11-K15 HydrophobicContact CD2-CD 4.35Å; F11-K15 HydrophobicContact CD2-CG 4.34Å; F11-K15 WeakPolarHBondContact CD2-O 3.32Å; F11-K15 PolarHBondContact N-O 2.76Å; F11-E17 HydrophobicContact CE2-CB 3.86Å; F11-E59 VanDerWaalsContact CE1-O 3.31Å; F11-E59 WeakPolarHBondContact CE1-O 3.38Å; F11-A62 HydrophobicContact CD1-CB 4.1Å; F11-A62 HydrophobicContact CE1-CB 4.37Å
12P92.3Very high94.2Very high111 Ų11149.5 Ų49.572%0.72126%0.26SS*.THydrogen-bonded Turntrans-48.1132.2162-2534.6000110.4
13G92.8Very high95Very high75 Ų7551 Ų5177%0.77326%0.261SS*.THydrogen-bonded Turntrans90.214.3-171.600000115.1F11 K15F11-G13 PolarHBondContact O-N 2.88Å; G13-K15 VanDerWaalsContact C-N 3.26Å; G13-K15 PolarHBondContact O-N 3.15Å
14N90.3Very high95.1Very high126 Ų12652.8 Ų52.867%0.67427%0.268SS*.SBendtrans65.815.3171.1-60.1-44.7000116.2Q10 F11 L16Q10-N14 PolarHBondContact NE2-OD1 3.04Å; F11-N14 PolarHBondContact O-N 3.08Å; N14-L16 PolarHBondContact O-N 2.88Å
15K95.1Very high95.1Very high140 Ų14056.3 Ų56.361%0.60929%0.293SS*.  trans-73.6121.1172.9-177.7-177.2176.2-172.80109.9Q10 F11 G13Q10-K15 CarbonylContact C-O 3.5Å; Q10-K15 WeakPolarHBondContact CA-O 3.5Å; F11-K15 HydrophobicContact CB-CB 4.44Å; F11-K15 HydrophobicContact CD2-CB 4.33Å; F11-K15 HydrophobicContact CD2-CD 4.35Å; F11-K15 HydrophobicContact CD2-CG 4.34Å; F11-K15 WeakPolarHBondContact CD2-O 3.32Å; F11-K15 PolarHBondContact N-O 2.76Å; G13-K15 VanDerWaalsContact C-N 3.26Å; G13-K15 PolarHBondContact O-N 3.15Å
16L95.4Very high94.9Very high94 Ų9456 Ų5649%0.49230%0.303SS..EExtended strand (participates in β ladder)trans-92140.4173.7-66.6169.5000111I8 R9 Q10 N14I8-L16 HydrophobicContact CG2-CB 4.3Å; I8-L16 HydrophobicContact CG2-CD2 3.92Å; R9-L16 CarbonylContact O-C 3.54Å; R9-L16 WeakPolarHBondContact O-CA 3.34Å; Q10-L16 HydrophobicContact CB-CD2 3.6Å; Q10-L16 HydrophobicContact CG-CD2 3.74Å; Q10-L16 HydrophobicContact CG-CG 4.48Å; N14-L16 PolarHBondContact O-N 2.88Å
17E97Very high94.8Very high42 Ų4258.4 Ų58.420%0.19632%0.321CS..EExtended strand (participates in β ladder)trans-130.4121.8170.6-178.1174.7-122.100109.9I8 R9 F11I8-E17 WeakPolarHBondContact CA-O 3.35Å; R9-E17 HydrophobicContact CG-CB 4.09Å; R9-E17 IonicContact CZ-OE2 3.1Å; R9-E17 PolarHBondContact N-O 3.29Å; R9-E17 IonicContact NE-OE2 2.71Å; R9-E17 PolarHBondContact NE-OE2 3.41Å; R9-E17 IonicContact NH2-OE2 3.7Å; R9-E17 PolarHBondContact NH2-OE2 3.27Å; R9-E17 PolarHBondContact O-N 3.44Å; F11-E17 HydrophobicContact CE2-CB 3.86Å
18W96.7Very high94.7Very high78 Ų7859.5 Ų59.530%0.29533%0.332SS..EExtended strand (participates in β ladder)trans-73.2130.7171.1175.873.5000109.7H6 G20 Y21 N29 N31H6-W18 AromaticContact ND1-CD1 3.96Å; H6-W18 AromaticContact ND1-NE1 3.25Å; H6-W18 PolarHBondContact ND1-NE1 3.47Å; W18-G20 VanDerWaalsContact CE2-CA 3.47Å; W18-G20 PolarHBondContact NE1-O 2.81Å; W18-Y21 HydrophobicContact CH2-CD1 4.45Å; W18-Y21 AromaticContact CZ2-CD1 3.62Å; W18-Y21 HydrophobicContact CZ2-CD1 3.62Å; W18-Y21 HydrophobicContact CZ2-CE1 4.37Å; W18-Y21 HydrophobicContact CZ2-CG 4.42Å; W18-N29 HydrophobicContact CH2-CB 4.36Å; W18-N31 HydrophobicContact CE3-CB 4.01Å; W18-N31 HydrophobicContact CZ3-CB 4.06Å; W18-N31 WeakPolarHBondContact O-CB 3.42Å; W18-N31 PolarHBondContact O-ND2 3.16Å
19M97.4Very high94.7Very high0 Ų062.9 Ų62.90%035%0.35CS..EExtended strand (participates in β ladder)trans-99.8-42.4-176.7-57.1-175.769.200112W7 R9 N31 L34 I38 L51 Y64W7-M19 HydrophobicContact CB-CB 4.16Å; W7-M19 WeakPolarHBondContact O-CB 3.41Å; W7-M19 PolarHBondContact O-N 3.38Å; R9-M19 HydrophobicContact CB-SD 4.02Å; R9-M19 HydrophobicContact CG-CG 4.16Å; R9-M19 HydrophobicContact CG-SD 4.01Å; M19-N31 WeakPolarHBondContact O-CB 3.21Å; M19-N31 PolarHBondContact O-N 3.07Å; M19-L34 HydrophobicContact CB-CD1 4.1Å; M19-L34 HydrophobicContact CE-CD1 4.19Å; M19-L34 HydrophobicContact CG-CD1 3.92Å; M19-I38 HydrophobicContact CB-CD1 4.19Å; M19-I38 HydrophobicContact CE-CG2 3.86Å; M19-I38 WeakPolarHBondContact O-CD1 3.35Å; M19-L51 HydrophobicContact CE-CD1 4.32Å; M19-L51 HydrophobicContact CE-CD2 3.78Å; M19-L51 HydrophobicContact SD-CD2 3.77Å; M19-Y64 HydrophobicContact CE-CD1 4.49Å; M19-Y64 HydrophobicContact CE-CE1 3.84Å; M19-Y64 HydrophobicContact SD-CD1 3.74Å; M19-Y64 HydrophobicContact SD-CE1 3.57Å; M19-Y64 VanDerWaalsContact SD-CE1 3.57Å
20G96.8Very high94.7Very high0 Ų064.3 Ų64.30%036%0.355CS..EExtended strand (participates in β ladder)trans171177.3-173.900000112.3H6 W7 W18 N29 I40H6-G20 WeakPolarHBondContact CA-O 3.48Å; W7-G20 PolarHBondContact N-O 3.21Å; W18-G20 VanDerWaalsContact CE2-CA 3.47Å; W18-G20 PolarHBondContact NE1-O 2.81Å; G20-N29 CarbonylContact C-O 3.49Å; G20-N29 WeakPolarHBondContact CA-O 3.35Å; G20-I40 VanDerWaalsContact C-CD1 3.45Å
21Y95.8Very high94.6Very high63 Ų6363.5 Ų63.525%0.24735%0.352CS..EExtended strand (participates in β ladder)trans-144.7161.117074.8-110000112.4W5 H6 W18 H23 T28 N29W5-Y21 CarbonylContact O-C 3.51Å; W5-Y21 WeakPolarHBondContact O-CA 3.31Å; W5-Y21 VanDerWaalsContact O-CB 3.27Å; W5-Y21 WeakPolarHBondContact O-CB 3.26Å; H6-Y21 AromaticContact CE1-CD1 3.56Å; H6-Y21 AromaticContact CE1-CG 3.75Å; H6-Y21 WeakPolarHBondContact ND1-CB 3.41Å; W18-Y21 HydrophobicContact CH2-CD1 4.45Å; W18-Y21 AromaticContact CZ2-CD1 3.62Å; W18-Y21 HydrophobicContact CZ2-CD1 3.62Å; W18-Y21 HydrophobicContact CZ2-CE1 4.37Å; W18-Y21 HydrophobicContact CZ2-CG 4.42Å; Y21-H23 HydrophobicContact CD2-CB 4.48Å; Y21-H23 HydrophobicContact CE2-CB 4.18Å; Y21-T28 VanDerWaalsContact O-CA 3.3Å; Y21-T28 WeakPolarHBondContact O-CA 3.39Å; Y21-N29 HydrophobicContact CD1-CB 3.89Å; Y21-N29 HydrophobicContact CE1-CB 3.36Å; Y21-N29 HydrophobicContact CE2-CB 4.09Å; Y21-N29 HydrophobicContact CG-CB 4.42Å; Y21-N29 VanDerWaalsContact CZ-CB 3.46Å; Y21-N29 PolarHBondContact N-O 2.74Å; Y21-N29 PolarHBondContact O-N 2.77Å
22I95.6Very high94.6Very high9 Ų967 Ų675%0.04638%0.379CS..EExtended strand (participates in β ladder)trans-122.1126.5162-170.6160.9000109.6S4 W5 S27 T28 I40 R42 F49S4-I22 WeakPolarHBondContact CA-O 3.4Å; W5-I22 HydrophobicContact CB-CG2 4.36Å; W5-I22 HydrophobicContact CE3-CG2 4.24Å; W5-I22 PolarHBondContact N-O 3.06Å; W5-I22 PolarHBondContact O-N 3.32Å; I22-S27 CarbonylContact C-O 3.53Å; I22-S27 WeakPolarHBondContact CA-O 3.29Å; I22-T28 HydrophobicContact CB-CG2 4.02Å; I22-T28 HydrophobicContact CD1-CG2 3.88Å; I22-T28 HydrophobicContact CG1-CG2 3.81Å; I22-I40 HydrophobicContact CB-CG2 3.77Å; I22-I40 HydrophobicContact CG2-CG2 3.74Å; I22-R42 HydrophobicContact CD1-CB 3.91Å; I22-F49 HydrophobicContact CG2-CB 4.4Å
23H93Very high94.6Very high54 Ų5466.2 Ų66.225%0.2538%0.376CS..EExtended strand (participates in β ladder)trans-81.7159.9176.9-176.8-109.5000110.5G2 Y3 Y21 S25 G26 S27G2-H23 WeakPolarHBondContact CA-NE2 3.36Å; Y3-H23 PolarHBondContact O-CD2 2.98Å; Y21-H23 HydrophobicContact CD2-CB 4.48Å; Y21-H23 HydrophobicContact CE2-CB 4.18Å; H23-S25 PolarHBondContact ND1-N 3.12Å; H23-S25 PolarHBondContact ND1-OG 2.76Å; H23-S25 PolarHBondContact O-N 2.85Å; H23-S25 VanDerWaalsContact O-N 3.1Å; H23-G26 WeakPolarHBondContact O-CA 3.21Å; H23-G26 PolarHBondContact O-N 2.94Å; H23-S27 WeakPolarHBondContact CB-OG 3.34Å; H23-S27 PolarHBondContact N-O 2.9Å
24Y89.6Confident94.7Very high118 Ų11862.8 Ų62.846%0.46334%0.34SS..THydrogen-bonded Turntrans-52.5-33.2176.8-177.6-97.6000113.7Y3 W5 G26 R42Y3-Y24 HydrophobicContact CD2-CD2 4.34Å; Y3-Y24 HydrophobicContact CE1-CD2 4.02Å; Y3-Y24 HydrophobicContact CE1-CE2 4.39Å; Y3-Y24 AromaticContact CE2-CD2 3.65Å; Y3-Y24 HydrophobicContact CE2-CD2 3.65Å; Y3-Y24 HydrophobicContact CE2-CE2 4.3Å; Y3-Y24 AromaticContact CZ-CD2 3.45Å; Y3-Y24 VanDerWaalsContact CZ-CD2 3.45Å; Y3-Y24 AromaticContact CZ-CE2 3.76Å; Y3-Y24 VanDerWaalsContact O-CB 3.3Å; Y3-Y24 WeakPolarHBondContact O-CB 3.31Å; Y3-Y24 PolarHBondContact O-N 2.87Å; Y3-Y24 WeakPolarHBondContact OH-CD2 3.41Å; Y3-Y24 VanDerWaalsContact OH-CE2 3.29Å; Y3-Y24 WeakPolarHBondContact OH-CE2 3.32Å; W5-Y24 HydrophobicContact CH2-CD2 4.21Å; Y24-G26 PolarHBondContact O-N 2.93Å; Y24-R42 VanDerWaalsContact O-CZ 3.25Å; Y24-R42 PolarHBondContact O-NH1 2.95Å; Y24-R42 PolarHBondContact O-NH2 3.46Å
25S90.9Very high94.9Very high84 Ų8463.3 Ų63.359%0.58734%0.337SS*.THydrogen-bonded Turntrans-73.7-6.3175.860.90000114.4H23 S27H23-S25 PolarHBondContact ND1-N 3.12Å; H23-S25 PolarHBondContact ND1-OG 2.76Å; H23-S25 PolarHBondContact O-N 2.85Å; H23-S25 VanDerWaalsContact O-N 3.1Å; S25-S27 PolarHBondContact OG-OG 2.89Å
26G91.6Very high94.9Very high38 Ų3861.9 Ų61.939%0.39234%0.344SS..SBendtrans90.6-2.7-176.400000114.7H23 Y24H23-G26 WeakPolarHBondContact O-CA 3.21Å; H23-G26 PolarHBondContact O-N 2.94Å; Y24-G26 PolarHBondContact O-N 2.93Å
27S93.3Very high94.9Very high59 Ų5959.8 Ų59.841%0.41333%0.33SS..  trans-68.3140.6173.7550000110.8I22 H23 S25I22-S27 CarbonylContact C-O 3.53Å; I22-S27 WeakPolarHBondContact CA-O 3.29Å; H23-S27 WeakPolarHBondContact CB-OG 3.34Å; H23-S27 PolarHBondContact N-O 2.9Å; S25-S27 PolarHBondContact OG-OG 2.89Å
28T95.9Very high94.9Very high58 Ų5858.3 Ų58.336%0.35632%0.323SS..EExtended strand (participates in β ladder)trans-117.3150-179.151.10000111.2Y21 I22 Y30Y21-T28 VanDerWaalsContact O-CA 3.3Å; Y21-T28 WeakPolarHBondContact O-CA 3.39Å; I22-T28 HydrophobicContact CB-CG2 4.02Å; I22-T28 HydrophobicContact CD1-CG2 3.88Å; I22-T28 HydrophobicContact CG1-CG2 3.81Å; T28-Y30 WeakPolarHBondContact OG1-CE2 3.44Å; T28-Y30 PolarHBondContact OG1-OH 2.71Å
29N96Very high94.9Very high77 Ų7756.5 Ų56.541%0.41232%0.322SS..EExtended strand (participates in β ladder)trans-137.9148.5168.1-160.1-52.1000108.7W18 G20 Y21W18-N29 HydrophobicContact CH2-CB 4.36Å; G20-N29 CarbonylContact C-O 3.49Å; G20-N29 WeakPolarHBondContact CA-O 3.35Å; Y21-N29 HydrophobicContact CD1-CB 3.89Å; Y21-N29 HydrophobicContact CE1-CB 3.36Å; Y21-N29 HydrophobicContact CE2-CB 4.09Å; Y21-N29 HydrophobicContact CG-CB 4.42Å; Y21-N29 VanDerWaalsContact CZ-CB 3.46Å; Y21-N29 PolarHBondContact N-O 2.74Å; Y21-N29 PolarHBondContact O-N 2.77Å
30Y97.4Very high94.9Very high43 Ų4356.7 Ų56.717%0.16932%0.323CS..EExtended strand (participates in β ladder)trans-133.8147.5-171.1-58.8-77.7000109.8T28 P32 K35 I38 I40T28-Y30 WeakPolarHBondContact OG1-CE2 3.44Å; T28-Y30 PolarHBondContact OG1-OH 2.71Å; Y30-P32 WeakPolarHBondContact O-CD 3.44Å; Y30-K35 HydrophobicContact CD2-CG 4.24Å; Y30-K35 HydrophobicContact CG-CG 4.29Å; Y30-I38 HydrophobicContact CD1-CD1 3.63Å; Y30-I38 HydrophobicContact CD1-CG1 3.61Å; Y30-I38 HydrophobicContact CE1-CD1 4.45Å; Y30-I38 HydrophobicContact CE1-CG1 4.13Å; Y30-I38 HydrophobicContact CG-CD1 4.45Å; Y30-I38 HydrophobicContact CG-CG1 4.47Å; Y30-I40 HydrophobicContact CD1-CD1 4.15Å; Y30-I40 HydrophobicContact CD1-CG1 4.49Å; Y30-I40 HydrophobicContact CE1-CB 4.1Å; Y30-I40 HydrophobicContact CE1-CD1 3.99Å; Y30-I40 HydrophobicContact CE1-CG1 3.91Å; Y30-I40 PolarHBondContact OH-N 2.89Å
31N96.8Very high94.9Very high26 Ų2659.9 Ų59.914%0.13934%0.343CS..  trans-61.4123.1163.9-177.5-27.5000108.6W18 M19 S33 L34 K35W18-N31 HydrophobicContact CE3-CB 4.01Å; W18-N31 HydrophobicContact CZ3-CB 4.06Å; W18-N31 WeakPolarHBondContact O-CB 3.42Å; W18-N31 PolarHBondContact O-ND2 3.16Å; M19-N31 WeakPolarHBondContact O-CB 3.21Å; M19-N31 PolarHBondContact O-N 3.07Å; N31-S33 PolarHBondContact O-N 2.7Å; N31-S33 VanDerWaalsContact O-N 3.12Å; N31-S33 PolarHBondContact OD1-N 2.86Å; N31-S33 VanDerWaalsContact OD1-N 3.1Å; N31-L34 HydrophobicContact CB-CB 4.37Å; N31-L34 HydrophobicContact CB-CD1 4.28Å; N31-L34 HydrophobicContact CB-CG 4.46Å; N31-L34 PolarHBondContact O-N 3.36Å; N31-K35 PolarHBondContact O-N 2.84Å
32P96.1Very high94.8Very high111 Ų11160.2 Ų60.272%0.72134%0.343SS*.THydrogen-bonded Turntrans-51.7-37.1-177.5-28.935.6000113.8Y30 L34Y30-P32 WeakPolarHBondContact O-CD 3.44Å; P32-L34 PolarHBondContact O-N 2.68Å
33S93.8Very high94.6Very high95 Ų9561.8 Ų61.866%0.66435%0.352SS*.THydrogen-bonded Turntrans-69.5-19.6179.9-57.30000113.7N31N31-S33 PolarHBondContact O-N 2.7Å; N31-S33 VanDerWaalsContact O-N 3.12Å; N31-S33 PolarHBondContact OD1-N 2.86Å; N31-S33 VanDerWaalsContact OD1-N 3.1Å
34L95Very high94.5Very high4 Ų463.6 Ų63.62%0.02137%0.367CS..THydrogen-bonded Turntrans-111-13.3-177.5-62.5174.5000113M19 N31 P32 S36 R37 I38M19-L34 HydrophobicContact CB-CD1 4.1Å; M19-L34 HydrophobicContact CE-CD1 4.19Å; M19-L34 HydrophobicContact CG-CD1 3.92Å; N31-L34 HydrophobicContact CB-CB 4.37Å; N31-L34 HydrophobicContact CB-CD1 4.28Å; N31-L34 HydrophobicContact CB-CG 4.46Å; N31-L34 PolarHBondContact O-N 3.36Å; P32-L34 PolarHBondContact O-N 2.68Å; L34-S36 PolarHBondContact O-N 2.9Å; L34-R37 PolarHBondContact O-N 3.1Å; L34-I38 HydrophobicContact CB-CD1 3.81Å; L34-I38 HydrophobicContact CB-CG1 4.25Å; L34-I38 HydrophobicContact CB-CG2 4.16Å; L34-I38 WeakPolarHBondContact O-CG1 3.32Å; L34-I38 PolarHBondContact O-N 2.81Å
35K93.8Very high94.7Very high137 Ų13762.6 Ų62.660%0.59638%0.377SS*.THydrogen-bonded Turntrans-53.2-31.5-171-173.2176.7-179-1770114.5Y30 N31 R37Y30-K35 HydrophobicContact CD2-CG 4.24Å; Y30-K35 HydrophobicContact CG-CG 4.29Å; N31-K35 PolarHBondContact O-N 2.84Å; K35-R37 VanDerWaalsContact C-N 3.33Å
36S95.6Very high94.7Very high110 Ų11064.9 Ų64.977%0.76938%0.377SS*.THydrogen-bonded Turntrans-75.8-20.3178.257.30000113.8L34L34-S36 PolarHBondContact O-N 2.9Å
37R95.8Very high94.6Very high50 Ų5070.1 Ų70.119%0.18940%0.396CS..THydrogen-bonded Turntrans-110.2-18.6-173.3-60.4-163.5-59.1132.70.5113.6L34 K35 L53 N54 S55 D60L34-R37 PolarHBondContact O-N 3.1Å; K35-R37 VanDerWaalsContact C-N 3.33Å; R37-L53 HydrophobicContact CB-CD1 4.2Å; R37-N54 PolarHBondContact O-N 3.05Å; R37-S55 PolarHBondContact NH1-O 2.96Å; R37-D60 IonicContact CZ-OD1 3.82Å; R37-D60 IonicContact CZ-OD2 3.36Å; R37-D60 IonicContact NH1-OD1 2.68Å; R37-D60 PolarHBondContact NH1-OD1 3.08Å; R37-D60 IonicContact NH1-OD2 2.68Å; R37-D60 PolarHBondContact NH1-OD2 3.06Å; R37-D60 IonicContact NH2-OD1 3.21Å; R37-D60 PolarHBondContact NH2-OD1 2.83Å; R37-D60 IonicContact NH2-OD2 3.6Å
38I96.6Very high94.5Very high11 Ų1171.7 Ų71.76%0.05640%0.397CS..EExtended strand (participates in β ladder)trans-110145.1-175.969.9179.6000112.9M19 Y30 L34 L51 Q52 L53M19-I38 HydrophobicContact CB-CD1 4.19Å; M19-I38 HydrophobicContact CE-CG2 3.86Å; M19-I38 WeakPolarHBondContact O-CD1 3.35Å; Y30-I38 HydrophobicContact CD1-CD1 3.63Å; Y30-I38 HydrophobicContact CD1-CG1 3.61Å; Y30-I38 HydrophobicContact CE1-CD1 4.45Å; Y30-I38 HydrophobicContact CE1-CG1 4.13Å; Y30-I38 HydrophobicContact CG-CD1 4.45Å; Y30-I38 HydrophobicContact CG-CG1 4.47Å; L34-I38 HydrophobicContact CB-CD1 3.81Å; L34-I38 HydrophobicContact CB-CG1 4.25Å; L34-I38 HydrophobicContact CB-CG2 4.16Å; L34-I38 WeakPolarHBondContact O-CG1 3.32Å; L34-I38 PolarHBondContact O-N 2.81Å; I38-L51 HydrophobicContact CB-CD1 4.1Å; I38-L51 HydrophobicContact CG2-CD1 4.32Å; I38-Q52 CarbonylContact C-O 3.53Å; I38-Q52 VanDerWaalsContact CA-O 3.26Å; I38-Q52 WeakPolarHBondContact CA-O 3.27Å; I38-L53 HydrophobicContact CG2-CD1 3.5Å; I38-L53 VanDerWaalsContact CG2-CD1 3.5Å
39S97Very high94.4Very high39 Ų3970.9 Ų70.927%0.27339%0.388SS..EExtended strand (participates in β ladder)trans-132.3132.6167.8179.10000108.9Q52S39-Q52 PolarHBondContact N-O 3.25Å; S39-Q52 PolarHBondContact O-N 3.42Å
40I97.3Very high94.3Very high4 Ų471.3 Ų71.32%0.02139%0.387CS..EExtended strand (participates in β ladder)trans-116.4124.8178.7-61.5168.7000108.2G20 I22 Y30 F50 L51G20-I40 VanDerWaalsContact C-CD1 3.45Å; I22-I40 HydrophobicContact CB-CG2 3.77Å; I22-I40 HydrophobicContact CG2-CG2 3.74Å; Y30-I40 HydrophobicContact CD1-CD1 4.15Å; Y30-I40 HydrophobicContact CD1-CG1 4.49Å; Y30-I40 HydrophobicContact CE1-CB 4.1Å; Y30-I40 HydrophobicContact CE1-CD1 3.99Å; Y30-I40 HydrophobicContact CE1-CG1 3.91Å; Y30-I40 PolarHBondContact OH-N 2.89Å; I40-F50 WeakPolarHBondContact CA-O 3.27Å; I40-L51 HydrophobicContact CD1-CD1 4.47Å; I40-L51 HydrophobicContact CG1-CD1 3.84Å
41T95.7Very high94.3Very high67 Ų6771.2 Ų71.241%0.41139%0.389SS..EExtended strand (participates in β ladder)trans-131165.3-177.163.20000111.2F49 F50T41-F49 CarbonylContact O-C 3.59Å; T41-F49 VanDerWaalsContact O-CA 3.23Å; T41-F49 WeakPolarHBondContact O-CA 3.43Å; T41-F49 WeakPolarHBondContact O-CB 3.35Å; T41-F50 PolarHBondContact N-O 3.26Å; T41-F50 VanDerWaalsContact N-O 3.08Å; T41-F50 PolarHBondContact O-N 2.98Å
42R93.4Very high94.4Very high70 Ų7075.1 Ų75.126%0.26441%0.406SS..EExtended strand (participates in β ladder)trans-136.9135.3176.4-176.2-174.569176.4-2.8110.4I22 Y24 T44 Q48 F49I22-R42 HydrophobicContact CD1-CB 3.91Å; Y24-R42 VanDerWaalsContact O-CZ 3.25Å; Y24-R42 PolarHBondContact O-NH1 2.95Å; Y24-R42 PolarHBondContact O-NH2 3.46Å; R42-T44 HydrophobicContact CG-CG2 4.38Å; R42-T44 VanDerWaalsContact CZ-CG2 3.41Å; R42-Q48 CarbonylContact C-O 3.56Å; R42-Q48 WeakPolarHBondContact CA-O 3.39Å; R42-Q48 VanDerWaalsContact CG-O 3.3Å; R42-Q48 WeakPolarHBondContact CG-O 3.42Å; R42-F49 HydrophobicContact CB-CB 4.29Å; R42-F49 HydrophobicContact CG-CB 4.32Å
43D92.9Very high94.4Very high43 Ų4371.5 Ų71.523%0.2338%0.381CS..EExtended strand (participates in β ladder)trans-105.9104.1167-176.3-12.6000108.8S45 K46 N47 Q48 F50D43-S45 VanDerWaalsContact C-N 3.29Å; D43-S45 PolarHBondContact O-N 3.21Å; D43-S45 WeakPolarHBondContact OD1-CB 3.43Å; D43-S45 PolarHBondContact OD1-N 3.03Å; D43-S45 PolarHBondContact OD1-OG 3.45Å; D43-K46 HydrophobicContact CB-CB 4.48Å; D43-K46 PolarHBondContact O-N 3.02Å; D43-K46 PolarHBondContact OD1-N 2.89Å; D43-K46 VanDerWaalsContact OD2-CD 3.27Å; D43-K46 WeakPolarHBondContact OD2-CD 3.1Å; D43-K46 WeakPolarHBondContact OD2-CE 3.02Å; D43-K46 WeakPolarHBondContact OD2-CG 3.5Å; D43-K46 IonicContact OD2-NZ 2.7Å; D43-N47 PolarHBondContact O-N 2.87Å; D43-Q48 PolarHBondContact N-O 2.99Å; D43-Q48 PolarHBondContact O-N 2.94Å; D43-F50 HydrophobicContact CB-CE2 3.88Å
44T89.9Confident94.5Very high91 Ų9170.4 Ų70.456%0.55837%0.367SS*.THydrogen-bonded Turntrans-72.3-22.2179.550.40000113R42 K46R42-T44 HydrophobicContact CG-CG2 4.38Å; R42-T44 VanDerWaalsContact CZ-CG2 3.41Å; T44-K46 VanDerWaalsContact C-N 3.25Å; T44-K46 PolarHBondContact O-N 2.78Å
45S93.1Very high94.4Very high98 Ų9875 Ų7569%0.68540%0.399SS*.THydrogen-bonded Turntrans-70.3-28.6177.174.50000111.6D43D43-S45 VanDerWaalsContact C-N 3.29Å; D43-S45 PolarHBondContact O-N 3.21Å; D43-S45 WeakPolarHBondContact OD1-CB 3.43Å; D43-S45 PolarHBondContact OD1-N 3.03Å; D43-S45 PolarHBondContact OD1-OG 3.45Å
46K92.3Very high94.4Very high131 Ų13172.1 Ų72.157%0.5739%0.393SS*.THydrogen-bonded Turntrans-106.6-2.1-179.6-61.9-178.2-170.9168.70114.1D43 T44 Q48D43-K46 HydrophobicContact CB-CB 4.48Å; D43-K46 PolarHBondContact O-N 3.02Å; D43-K46 PolarHBondContact OD1-N 2.89Å; D43-K46 VanDerWaalsContact OD2-CD 3.27Å; D43-K46 WeakPolarHBondContact OD2-CD 3.1Å; D43-K46 WeakPolarHBondContact OD2-CE 3.02Å; D43-K46 WeakPolarHBondContact OD2-CG 3.5Å; D43-K46 IonicContact OD2-NZ 2.7Å; T44-K46 VanDerWaalsContact C-N 3.25Å; T44-K46 PolarHBondContact O-N 2.78Å; K46-Q48 HydrophobicContact CB-CB 4.3Å; K46-Q48 HydrophobicContact CB-CG 4.14Å; K46-Q48 PolarHBondContact O-N 2.99Å
47N88.5Confident94.4Very high149 Ų14969.8 Ų69.880%0.79737%0.374SS*.THydrogen-bonded Turntrans52.439.2-171-65.5-45.6000113.1D43D43-N47 PolarHBondContact O-N 2.87Å
48Q91.9Very high94.4Very high92 Ų9271.2 Ų71.243%0.4339%0.389SS..EExtended strand (participates in β ladder)trans-118150.3-178-74.2173.9-15.100110.6R42 D43 K46 F50R42-Q48 CarbonylContact C-O 3.56Å; R42-Q48 WeakPolarHBondContact CA-O 3.39Å; R42-Q48 VanDerWaalsContact CG-O 3.3Å; R42-Q48 WeakPolarHBondContact CG-O 3.42Å; D43-Q48 PolarHBondContact N-O 2.99Å; D43-Q48 PolarHBondContact O-N 2.94Å; K46-Q48 HydrophobicContact CB-CB 4.3Å; K46-Q48 HydrophobicContact CB-CG 4.14Å; K46-Q48 PolarHBondContact O-N 2.99Å; Q48-F50 HydrophobicContact CB-CE1 4.28Å; Q48-F50 HydrophobicContact CB-CE2 3.87Å; Q48-F50 HydrophobicContact CB-CZ 3.57Å; Q48-F50 HydrophobicContact CG-CZ 4.45Å
49F92.6Very high94.3Very high40 Ų4078 Ų7818%0.17542%0.42CS..EExtended strand (participates in β ladder)trans-133.5148.8170.160.9-84.1000108.9W5 W7 I22 T41 R42 C66W5-F49 HydrophobicContact CB-CD1 4.08Å; W5-F49 HydrophobicContact CB-CD2 3.87Å; W5-F49 HydrophobicContact CB-CE1 4.05Å; W5-F49 HydrophobicContact CB-CE2 3.83Å; W5-F49 HydrophobicContact CB-CG 4Å; W5-F49 HydrophobicContact CB-CZ 3.92Å; W5-F49 AromaticContact CD1-CD1 3.75Å; W5-F49 AromaticContact CD1-CE1 3.28Å; W5-F49 AromaticContact CD1-CZ 3.69Å; W5-F49 HydrophobicContact CD2-CD1 4.18Å; W5-F49 HydrophobicContact CD2-CE1 4.46Å; W5-F49 AromaticContact CG-CD1 3.76Å; W5-F49 HydrophobicContact CG-CD1 3.76Å; W5-F49 HydrophobicContact CG-CD2 4.44Å; W5-F49 AromaticContact CG-CE1 3.7Å; W5-F49 HydrophobicContact CG-CE1 3.7Å; W5-F49 HydrophobicContact CG-CE2 4.38Å; W5-F49 HydrophobicContact CG-CG 4.15Å; W5-F49 HydrophobicContact CG-CZ 4.02Å; W5-F49 AromaticContact NE1-CE1 3.77Å; W7-F49 AromaticContact CE2-CD2 3.86Å; W7-F49 AromaticContact CE2-CE2 3.79Å; W7-F49 HydrophobicContact CH2-CE2 4.5Å; W7-F49 AromaticContact CZ2-CD2 3.86Å; W7-F49 HydrophobicContact CZ2-CD2 3.86Å; W7-F49 AromaticContact CZ2-CE2 3.73Å; W7-F49 HydrophobicContact CZ2-CE2 3.73Å; W7-F49 AromaticContact NE1-CD2 3.59Å; W7-F49 AromaticContact NE1-CE2 3.89Å; I22-F49 HydrophobicContact CG2-CB 4.4Å; T41-F49 CarbonylContact O-C 3.59Å; T41-F49 VanDerWaalsContact O-CA 3.23Å; T41-F49 WeakPolarHBondContact O-CA 3.43Å; T41-F49 WeakPolarHBondContact O-CB 3.35Å; R42-F49 HydrophobicContact CB-CB 4.29Å; R42-F49 HydrophobicContact CG-CB 4.32Å; F49-C66 HydrophobicContact CE2-CB 3.45Å; F49-C66 VanDerWaalsContact CE2-CB 3.45Å; F49-C66 HydrophobicContact CZ-CB 3.45Å; F49-C66 VanDerWaalsContact CZ-CB 3.45Å
50F95.8Very high94.2Very high87 Ų8776.2 Ų76.238%0.38241%0.408SS..EExtended strand (participates in β ladder)trans-128.9147.8-166.4-54.6-83.8000110.2I40 T41 D43 Q48I40-F50 WeakPolarHBondContact CA-O 3.27Å; T41-F50 PolarHBondContact N-O 3.26Å; T41-F50 VanDerWaalsContact N-O 3.08Å; T41-F50 PolarHBondContact O-N 2.98Å; D43-F50 HydrophobicContact CB-CE2 3.88Å; Q48-F50 HydrophobicContact CB-CE1 4.28Å; Q48-F50 HydrophobicContact CB-CE2 3.87Å; Q48-F50 HydrophobicContact CB-CZ 3.57Å; Q48-F50 HydrophobicContact CG-CZ 4.45Å
51L97.4Very high94.2Very high40 Ų4077.8 Ų77.821%0.20942%0.417CS..EExtended strand (participates in β ladder)trans-112.4120.3164.7175.469.3000107.2W7 M19 I38 I40 Y64W7-L51 HydrophobicContact CB-CD1 4.47Å; W7-L51 HydrophobicContact CB-CD2 4.23Å; W7-L51 HydrophobicContact CD2-CB 3.68Å; W7-L51 HydrophobicContact CD2-CD2 4.09Å; W7-L51 HydrophobicContact CD2-CG 4.43Å; W7-L51 HydrophobicContact CE3-CB 4.29Å; W7-L51 HydrophobicContact CE3-CD2 4.2Å; W7-L51 HydrophobicContact CG-CB 3.89Å; W7-L51 HydrophobicContact CG-CD1 4.3Å; W7-L51 HydrophobicContact CG-CD2 4.12Å; W7-L51 HydrophobicContact CG-CG 4.34Å; W7-L51 HydrophobicContact CZ2-CB 3.99Å; M19-L51 HydrophobicContact CE-CD1 4.32Å; M19-L51 HydrophobicContact CE-CD2 3.78Å; M19-L51 HydrophobicContact SD-CD2 3.77Å; I38-L51 HydrophobicContact CB-CD1 4.1Å; I38-L51 HydrophobicContact CG2-CD1 4.32Å; I40-L51 HydrophobicContact CD1-CD1 4.47Å; I40-L51 HydrophobicContact CG1-CD1 3.84Å; L51-Y64 HydrophobicContact CD2-CD1 3.9Å; L51-Y64 HydrophobicContact CD2-CE1 4.18Å
52Q97.3Very high94.3Very high108 Ų10874.7 Ų74.751%0.50540%0.399SS..EExtended strand (participates in β ladder)trans-99.8126.4164.2-179176.7-0.200108I38 S39 N54I38-Q52 CarbonylContact C-O 3.53Å; I38-Q52 VanDerWaalsContact CA-O 3.26Å; I38-Q52 WeakPolarHBondContact CA-O 3.27Å; S39-Q52 PolarHBondContact N-O 3.25Å; S39-Q52 PolarHBondContact O-N 3.42Å; Q52-N54 PolarHBondContact NE2-OD1 2.85Å
53L96.2Very high94.6Very high36 Ų3672.9 Ų72.919%0.18840%0.396CS..EExtended strand (participates in β ladder)trans-120.2119.8175.4175.465.1000108.1R37 I38 V56 D60 Y64R37-L53 HydrophobicContact CB-CD1 4.2Å; I38-L53 HydrophobicContact CG2-CD1 3.5Å; I38-L53 VanDerWaalsContact CG2-CD1 3.5Å; L53-V56 HydrophobicContact CD2-CG1 3.81Å; L53-V56 HydrophobicContact CG-CG1 3.75Å; L53-D60 HydrophobicContact CD2-CB 4.24Å; L53-Y64 HydrophobicContact CD2-CE1 4.23Å; L53-Y64 WeakPolarHBondContact CD2-OH 3.3Å
54N95.8Very high94.8Very high71 Ų7171.4 Ų71.438%0.3839%0.387SS..  trans-105.6160-178.4-61.1-39.6000110.8R37 Q52 V56R37-N54 PolarHBondContact O-N 3.05Å; Q52-N54 PolarHBondContact NE2-OD1 2.85Å; N54-V56 PolarHBondContact O-N 3.07Å
55S92.9Very high95.2Very high100 Ų10069.3 Ų69.370%0.69937%0.369SS*.SBendtrans51.755.6179.4-53.80000111.8R37R37-S55 PolarHBondContact NH1-O 2.96Å
56V94.8Very high95.3Very high77 Ų7766.3 Ų66.347%0.46735%0.348SS..  trans-71.6138.6-178.7-69.10000111.3L53 N54 D60 V87L53-V56 HydrophobicContact CD2-CG1 3.81Å; L53-V56 HydrophobicContact CG-CG1 3.75Å; N54-V56 PolarHBondContact O-N 3.07Å; V56-D60 VanDerWaalsContact CA-OD2 3.29Å; V56-D60 WeakPolarHBondContact CA-OD2 3.12Å; V56-V87 HydrophobicContact CB-CG2 4.27Å; V56-V87 HydrophobicContact CG2-CG1 4.44Å
57T95.3Very high95.4Very high61 Ų6160.2 Ų60.237%0.37432%0.322SS..  trans-121.3171.4174.266.10000110.3E59 D60 V87T57-E59 PolarHBondContact O-N 3.32Å; T57-E59 VanDerWaalsContact O-N 3.16Å; T57-E59 PolarHBondContact OG1-N 2.91Å; T57-D60 PolarHBondContact N-OD2 2.85Å; T57-D60 WeakPolarHBondContact O-CB 3.26Å; T57-D60 PolarHBondContact O-N 3.12Å; T57-V87 WeakPolarHBondContact O-CB 3.27Å; T57-V87 WeakPolarHBondContact O-CG1 3.35Å
58T96.2Very high95.6Very high80 Ų8057.9 Ų57.949%0.49130%0.302SS..G310 helixtrans-56-29.5174.650.70000112.5D60 T61T58-D60 PolarHBondContact O-N 3.03Å; T58-T61 WeakPolarHBondContact O-CB 2.97Å; T58-T61 PolarHBondContact O-N 2.9Å; T58-T61 VanDerWaalsContact O-N 3.15Å; T58-T61 PolarHBondContact O-OG1 2.87Å
59E93.7Very high95.5Very high154 Ų15455.7 Ų55.772%0.7229%0.292SS*.G310 helixtrans-65.4-19.5175.1-59-179.9171.500113.4F11 T57 T61F11-E59 VanDerWaalsContact CE1-O 3.31Å; F11-E59 WeakPolarHBondContact CE1-O 3.38Å; T57-E59 PolarHBondContact O-N 3.32Å; T57-E59 VanDerWaalsContact O-N 3.16Å; T57-E59 PolarHBondContact OG1-N 2.91Å; E59-T61 PolarHBondContact O-N 2.9Å
60D95.8Very high95.1Very high1 Ų154.3 Ų54.31%0.00529%0.289CS..G310 helixtrans-82.10.4176.1-61.9-54.6000112.7R9 R37 L53 V56 T57 T58 A62 Y64R9-D60 IonicContact CZ-OD1 3.7Å; R9-D60 IonicContact NH1-OD1 3.35Å; R9-D60 PolarHBondContact NH1-OD1 2.68Å; R9-D60 IonicContact NH2-OD1 3.03Å; R37-D60 IonicContact CZ-OD1 3.82Å; R37-D60 IonicContact CZ-OD2 3.36Å; R37-D60 IonicContact NH1-OD1 2.68Å; R37-D60 PolarHBondContact NH1-OD1 3.08Å; R37-D60 IonicContact NH1-OD2 2.68Å; R37-D60 PolarHBondContact NH1-OD2 3.06Å; R37-D60 IonicContact NH2-OD1 3.21Å; R37-D60 PolarHBondContact NH2-OD1 2.83Å; R37-D60 IonicContact NH2-OD2 3.6Å; L53-D60 HydrophobicContact CD2-CB 4.24Å; V56-D60 VanDerWaalsContact CA-OD2 3.29Å; V56-D60 WeakPolarHBondContact CA-OD2 3.12Å; T57-D60 PolarHBondContact N-OD2 2.85Å; T57-D60 WeakPolarHBondContact O-CB 3.26Å; T57-D60 PolarHBondContact O-N 3.12Å; T58-D60 PolarHBondContact O-N 3.03Å; D60-A62 PolarHBondContact O-N 2.82Å; D60-A62 VanDerWaalsContact O-N 3.08Å; D60-Y64 PolarHBondContact O-OH 2.79Å
61T97.3Very high93.8Very high37 Ų3753.2 Ų53.223%0.22730%0.302CS..  trans-63.1111.5174.4-650000110.9T58 E59 V85 T86 V87T58-T61 WeakPolarHBondContact O-CB 2.97Å; T58-T61 PolarHBondContact O-N 2.9Å; T58-T61 VanDerWaalsContact O-N 3.15Å; T58-T61 PolarHBondContact O-OG1 2.87Å; E59-T61 PolarHBondContact O-N 2.9Å; T61-V85 WeakPolarHBondContact CA-O 3.5Å; T61-T86 HydrophobicContact CG2-CG2 4.27Å; T61-V87 PolarHBondContact OG1-N 3.29Å; T61-V87 PolarHBondContact OG1-O 2.59Å
62A97.9Very high92.3Very high3 Ų356.7 Ų56.73%0.02533%0.325CS..EExtended strand (participates in β ladder)trans-162.8167.9-175.100000111.5R9 Q10 F11 D60 Y64 V85R9-A62 HydrophobicContact CB-CB 3.97Å; R9-A62 HydrophobicContact CG-CB 4.48Å; Q10-A62 WeakPolarHBondContact O-CA 3.21Å; Q10-A62 WeakPolarHBondContact O-CB 3.39Å; F11-A62 HydrophobicContact CD1-CB 4.1Å; F11-A62 HydrophobicContact CE1-CB 4.37Å; D60-A62 PolarHBondContact O-N 2.82Å; D60-A62 VanDerWaalsContact O-N 3.08Å; A62-Y64 HydrophobicContact CB-CD2 4.32Å; A62-Y64 HydrophobicContact CB-CE2 3.84Å; A62-Y64 WeakPolarHBondContact O-CD2 3.4Å; A62-V85 PolarHBondContact N-O 3.34Å; A62-V85 VanDerWaalsContact N-O 3.12Å; A62-V85 PolarHBondContact O-N 2.9Å
63T98.3Very high90.8Very high31 Ų3158 Ų5819%0.1933%0.326CS..EExtended strand (participates in β ladder)trans-90123.3163.3-55.10000109.5R9 Q10 Y65 T83 T84R9-T63 CarbonylContact C-O 3.55Å; R9-T63 WeakPolarHBondContact CA-O 3.37Å; Q10-T63 PolarHBondContact N-O 2.88Å; Q10-T63 PolarHBondContact O-N 3Å; T63-Y65 HydrophobicContact CG2-CD2 4.27Å; T63-Y65 HydrophobicContact CG2-CE1 4.05Å; T63-Y65 HydrophobicContact CG2-CE2 3.54Å; T63-Y65 VanDerWaalsContact CG2-CZ 3.42Å; T63-Y65 WeakPolarHBondContact CG2-OH 3.3Å; T63-T83 CarbonylContact C-O 3.6Å; T63-T83 WeakPolarHBondContact CA-O 3.44Å; T63-T84 PolarHBondContact OG1-OG1 2.84Å
64Y98.1Very high89.5Confident13 Ų1368.1 Ų68.15%0.05136%0.361CS..EExtended strand (participates in β ladder)trans-100123.8-177.3-71.1-105.3000110R9 M19 L51 L53 D60 A62 G82 T83 V85R9-Y64 HydrophobicContact CB-CD1 3.96Å; R9-Y64 HydrophobicContact CB-CE1 3.97Å; R9-Y64 HydrophobicContact CB-CG 4.28Å; M19-Y64 HydrophobicContact CE-CD1 4.49Å; M19-Y64 HydrophobicContact CE-CE1 3.84Å; M19-Y64 HydrophobicContact SD-CD1 3.74Å; M19-Y64 HydrophobicContact SD-CE1 3.57Å; M19-Y64 VanDerWaalsContact SD-CE1 3.57Å; L51-Y64 HydrophobicContact CD2-CD1 3.9Å; L51-Y64 HydrophobicContact CD2-CE1 4.18Å; L53-Y64 HydrophobicContact CD2-CE1 4.23Å; L53-Y64 WeakPolarHBondContact CD2-OH 3.3Å; D60-Y64 PolarHBondContact O-OH 2.79Å; A62-Y64 HydrophobicContact CB-CD2 4.32Å; A62-Y64 HydrophobicContact CB-CE2 3.84Å; A62-Y64 WeakPolarHBondContact O-CD2 3.4Å; Y64-G82 CarbonylContact O-C 3.44Å; Y64-G82 VanDerWaalsContact O-CA 3.26Å; Y64-G82 WeakPolarHBondContact O-CA 3.46Å; Y64-T83 PolarHBondContact N-O 3.48Å; Y64-T83 PolarHBondContact O-N 2.9Å; Y64-V85 HydrophobicContact CD2-CB 3.9Å; Y64-V85 HydrophobicContact CD2-CG2 3.71Å; Y64-V85 HydrophobicContact CE2-CB 3.75Å; Y64-V85 HydrophobicContact CE2-CG2 4.01Å
65Y97.8Very high88.5Confident46 Ų4670.6 Ų70.618%0.1837%0.366CS..EExtended strand (participates in β ladder)trans-113.4142.6179.2-60.2-88.1000110.2I8 Q10 T63 W79 G80 G82I8-Y65 PolarHBondContact N-O 2.8Å; I8-Y65 PolarHBondContact O-N 3.06Å; Q10-Y65 HydrophobicContact CB-CD2 4.3Å; Q10-Y65 HydrophobicContact CB-CE2 3.66Å; Q10-Y65 PolarHBondContact OE1-OH 2.84Å; T63-Y65 HydrophobicContact CG2-CD2 4.27Å; T63-Y65 HydrophobicContact CG2-CE1 4.05Å; T63-Y65 HydrophobicContact CG2-CE2 3.54Å; T63-Y65 VanDerWaalsContact CG2-CZ 3.42Å; T63-Y65 WeakPolarHBondContact CG2-OH 3.3Å; Y65-W79 HydrophobicContact CD1-CE3 4.41Å; Y65-W79 HydrophobicContact CG-CE3 4.16Å; Y65-W79 HydrophobicContact CG-CZ3 4.25Å; Y65-G80 WeakPolarHBondContact CD1-O 3.4Å; Y65-G82 VanDerWaalsContact CE1-CA 3.49Å
66C95.5Very high88.3Confident36 Ų3668.9 Ų68.924%0.24335%0.346CS..EExtended strand (participates in β ladder)trans-98.8144.4160.164.10000110.1H6 W7 F49 G80H6-C66 CarbonylContact O-C 3.52Å; H6-C66 VanDerWaalsContact O-CA 3.31Å; H6-C66 WeakPolarHBondContact O-CA 3.42Å; W7-C66 HydrophobicContact CD2-CB 4.44Å; W7-C66 HydrophobicContact CE3-CB 4.12Å; W7-C66 HydrophobicContact CH2-CB 4Å; W7-C66 HydrophobicContact CZ2-CB 4.32Å; W7-C66 HydrophobicContact CZ3-CB 3.89Å; F49-C66 HydrophobicContact CE2-CB 3.45Å; F49-C66 VanDerWaalsContact CE2-CB 3.45Å; F49-C66 HydrophobicContact CZ-CB 3.45Å; F49-C66 VanDerWaalsContact CZ-CB 3.45Å; C66-G80 PolarHBondContact O-N 3.37Å
67A94.9Very high87.8Confident3 Ų368.3 Ų68.33%0.02534%0.34CS..EExtended strand (participates in β ladder)trans-137.9149.4178.100000111.2W5 H6 I8 F76 V78 W79W5-A67 CarbonylContact C-O 3.49Å; W5-A67 WeakPolarHBondContact CA-O 3.23Å; H6-A67 PolarHBondContact N-O 3.31Å; H6-A67 PolarHBondContact O-N 3.05Å; I8-A67 HydrophobicContact CD1-CB 3.94Å; A67-F76 HydrophobicContact CB-CB 4.1Å; A67-F76 HydrophobicContact CB-CD1 3.88Å; A67-F76 HydrophobicContact CB-CD2 4.37Å; A67-F76 HydrophobicContact CB-CE1 4.46Å; A67-F76 HydrophobicContact CB-CG 3.84Å; A67-V78 CarbonylContact C-O 3.55Å; A67-V78 WeakPolarHBondContact CA-O 3.47Å; A67-W79 HydrophobicContact CB-CD2 3.94Å; A67-W79 HydrophobicContact CB-CE3 4.13Å; A67-W79 HydrophobicContact CB-CG 4.35Å
68R92.5Very high87.6Confident100 Ų10068.8 Ų68.838%0.37734%0.343SS..EExtended strand (participates in β ladder)trans-103.8138.7173.6-171.2-177.775.7-176.46.2109.8S4 F76 D77 V78S4-R68 WeakPolarHBondContact O-CA 3.29Å; R68-F76 CarbonylContact O-C 3.58Å; R68-F76 WeakPolarHBondContact O-CA 3.3Å; R68-D77 WeakPolarHBondContact CB-OD1 3.44Å; R68-D77 IonicContact CZ-OD1 2.74Å; R68-D77 IonicContact CZ-OD2 3.69Å; R68-D77 IonicContact NE-OD1 3.91Å; R68-D77 PolarHBondContact NE-OD1 3.49Å; R68-D77 IonicContact NE-OD2 3.77Å; R68-D77 PolarHBondContact NE-OD2 3.06Å; R68-D77 IonicContact NH2-OD1 3.83Å; R68-D77 IonicContact NH2-OD2 2.86Å; R68-D77 PolarHBondContact NH2-OD2 3.04Å; R68-D77 PolarHBondContact O-N 2.82Å; R68-V78 HydrophobicContact CB-CB 4.11Å; R68-V78 PolarHBondContact N-O 3.48Å
69Q90.3Very high87.5Confident45 Ų4570.3 Ų70.321%0.2134%0.34CS..EExtended strand (participates in β ladder)trans-115.1123.4167.5-175.1-176.61.700109.2Y3 S4 H6 W73 F76Y3-Q69 WeakPolarHBondContact CA-O 3.49Å; Y3-Q69 VanDerWaalsContact CB-O 3.27Å; Y3-Q69 WeakPolarHBondContact CB-O 3.34Å; S4-Q69 PolarHBondContact N-O 2.84Å; S4-Q69 PolarHBondContact O-N 2.8Å; H6-Q69 PolarHBondContact CE1-OE1 3.47Å; H6-Q69 PolarHBondContact NE2-OE1 2.82Å; Q69-W73 PolarHBondContact NE2-O 2.81Å; Q69-F76 HydrophobicContact CB-CD1 3.99Å; Q69-F76 HydrophobicContact CB-CE1 4.13Å
70G83.6Confident87.6Confident12 Ų1264.2 Ų64.212%0.12432%0.318CS..EExtended strand (participates in β ladder)trans-81.8141.6174.500000112.4T72 W73G70-T72 PolarHBondContact O-N 2.84Å; G70-W73 PolarHBondContact O-N 3.34Å
71G69Low87.6Confident63 Ų6369.2 Ų69.265%0.64936%0.36SS*.THydrogen-bonded Turntrans-67.3-4.4-166.600000118.3G2G2-G71 WeakPolarHBondContact O-CA 3.49Å; G2-G71 PolarHBondContact O-N 3.22Å
72T65.8Low87.6Confident113 Ų11369 Ų6969%0.69337%0.366SS*.THydrogen-bonded Turntrans-105-3.9173.145.10000112.9G70G70-T72 PolarHBondContact O-N 2.84Å
73W64.5Low87.6Confident137 Ų13772.8 Ų72.852%0.51939%0.388SS..  trans-128144.9-167.5-57113.2000112.3Q69 G70 Y75Q69-W73 PolarHBondContact NE2-O 2.81Å; G70-W73 PolarHBondContact O-N 3.34Å; W73-Y75 VanDerWaalsContact C-N 3.32Å; W73-Y75 HydrophobicContact CB-CD1 4.01Å; W73-Y75 HydrophobicContact CB-CE1 3.72Å; W73-Y75 HydrophobicContact CB-CE2 4.28Å; W73-Y75 HydrophobicContact CB-CG 4.42Å; W73-Y75 AromaticContact CD2-CE1 3.74Å; W73-Y75 HydrophobicContact CD2-CE1 3.74Å; W73-Y75 AromaticContact CD2-CZ 3.71Å; W73-Y75 VanDerWaalsContact CD2-OH 3.27Å; W73-Y75 AromaticContact CE3-CE1 3.46Å; W73-Y75 HydrophobicContact CE3-CE1 3.46Å; W73-Y75 VanDerWaalsContact CE3-CE1 3.46Å; W73-Y75 AromaticContact CE3-CZ 3.85Å; W73-Y75 AromaticContact CG-CE1 3.88Å; W73-Y75 HydrophobicContact CG-CE1 3.88Å; W73-Y75 HydrophobicContact CG-CE2 4.39Å; W73-Y75 AromaticContact CG-CZ 3.72Å; W73-Y75 HydrophobicContact CZ3-CE1 4.27Å
74W69.6Low87.5Confident247 Ų24776 Ų7694%0.93641%0.408SS*.SBendtrans-905.3178.4-58.5100.3000113.3
75Y75.8Confident87.5Confident123 Ų12378.2 Ų78.248%0.48242%0.422SS..SBendtrans-119.9153.9-177.756.2-95.7000111.6W73 D77W73-Y75 VanDerWaalsContact C-N 3.32Å; W73-Y75 HydrophobicContact CB-CD1 4.01Å; W73-Y75 HydrophobicContact CB-CE1 3.72Å; W73-Y75 HydrophobicContact CB-CE2 4.28Å; W73-Y75 HydrophobicContact CB-CG 4.42Å; W73-Y75 AromaticContact CD2-CE1 3.74Å; W73-Y75 HydrophobicContact CD2-CE1 3.74Å; W73-Y75 AromaticContact CD2-CZ 3.71Å; W73-Y75 VanDerWaalsContact CD2-OH 3.27Å; W73-Y75 AromaticContact CE3-CE1 3.46Å; W73-Y75 HydrophobicContact CE3-CE1 3.46Å; W73-Y75 VanDerWaalsContact CE3-CE1 3.46Å; W73-Y75 AromaticContact CE3-CZ 3.85Å; W73-Y75 AromaticContact CG-CE1 3.88Å; W73-Y75 HydrophobicContact CG-CE1 3.88Å; W73-Y75 HydrophobicContact CG-CE2 4.39Å; W73-Y75 AromaticContact CG-CZ 3.72Å; W73-Y75 HydrophobicContact CZ3-CE1 4.27Å; Y75-D77 PolarHBondContact O-N 3.1Å
76F87.1Confident87.4Confident65 Ų6581.1 Ų81.129%0.28545%0.445SS..EExtended strand (participates in β ladder)trans-75.9119173.3-62.2-53.9000109.7H6 I8 A67 R68 Q69 W79H6-F76 HydrophobicContact CB-CE1 3.81Å; H6-F76 HydrophobicContact CB-CZ 4.09Å; H6-F76 AromaticContact CD2-CE1 3.59Å; H6-F76 AromaticContact CE1-CE1 3.89Å; H6-F76 AromaticContact CG-CE1 3.39Å; H6-F76 AromaticContact CG-CZ 3.87Å; H6-F76 AromaticContact ND1-CE1 3.57Å; H6-F76 AromaticContact ND1-CZ 3.75Å; H6-F76 AromaticContact NE2-CE1 3.95Å; I8-F76 HydrophobicContact CD1-CD2 4.01Å; I8-F76 HydrophobicContact CD1-CE2 3.54Å; I8-F76 HydrophobicContact CD1-CZ 3.92Å; A67-F76 HydrophobicContact CB-CB 4.1Å; A67-F76 HydrophobicContact CB-CD1 3.88Å; A67-F76 HydrophobicContact CB-CD2 4.37Å; A67-F76 HydrophobicContact CB-CE1 4.46Å; A67-F76 HydrophobicContact CB-CG 3.84Å; R68-F76 CarbonylContact O-C 3.58Å; R68-F76 WeakPolarHBondContact O-CA 3.3Å; Q69-F76 HydrophobicContact CB-CD1 3.99Å; Q69-F76 HydrophobicContact CB-CE1 4.13Å; F76-W79 HydrophobicContact CB-CZ2 4.22Å; F76-W79 HydrophobicContact CD2-CH2 4.27Å; F76-W79 AromaticContact CD2-CZ2 3.53Å; F76-W79 HydrophobicContact CD2-CZ2 3.53Å; F76-W79 HydrophobicContact CE2-CZ2 4.31Å; F76-W79 HydrophobicContact CG-CZ2 4.2Å
77D85.4Confident87.4Confident64 Ų6480.9 Ų80.934%0.34244%0.442SS..EExtended strand (participates in β ladder)trans-90.2-21.4-175.365.3-17.5000112.8R68 Y75R68-D77 WeakPolarHBondContact CB-OD1 3.44Å; R68-D77 IonicContact CZ-OD1 2.74Å; R68-D77 IonicContact CZ-OD2 3.69Å; R68-D77 IonicContact NE-OD1 3.91Å; R68-D77 PolarHBondContact NE-OD1 3.49Å; R68-D77 IonicContact NE-OD2 3.77Å; R68-D77 PolarHBondContact NE-OD2 3.06Å; R68-D77 IonicContact NH2-OD1 3.83Å; R68-D77 IonicContact NH2-OD2 2.86Å; R68-D77 PolarHBondContact NH2-OD2 3.04Å; R68-D77 PolarHBondContact O-N 2.82Å; Y75-D77 PolarHBondContact O-N 3.1Å
78V89.8Confident87.4Confident72 Ų7285.6 Ų85.644%0.43648%0.475SS..EExtended strand (participates in β ladder)trans-139.6135.1178.6-176.40000109.9A67 R68A67-V78 CarbonylContact C-O 3.55Å; A67-V78 WeakPolarHBondContact CA-O 3.47Å; R68-V78 HydrophobicContact CB-CB 4.11Å; R68-V78 PolarHBondContact N-O 3.48Å
79W94.6Very high87.1Confident112 Ų11289.3 Ų89.342%0.42452%0.517SS..EExtended strand (participates in β ladder)trans-120.8140.2172.7-71.575.8000110.3I8 Y65 A67 F76I8-W79 HydrophobicContact CB-CH2 4.44Å; I8-W79 HydrophobicContact CB-CZ3 4.18Å; I8-W79 HydrophobicContact CD1-CE3 4.48Å; I8-W79 HydrophobicContact CD1-CH2 3.3Å; I8-W79 HydrophobicContact CD1-CZ2 4Å; I8-W79 HydrophobicContact CD1-CZ3 3.58Å; I8-W79 HydrophobicContact CG1-CH2 4.41Å; I8-W79 HydrophobicContact CG1-CZ3 4.49Å; I8-W79 HydrophobicContact CG2-CH2 4.24Å; I8-W79 HydrophobicContact CG2-CZ3 4.23Å; Y65-W79 HydrophobicContact CD1-CE3 4.41Å; Y65-W79 HydrophobicContact CG-CE3 4.16Å; Y65-W79 HydrophobicContact CG-CZ3 4.25Å; A67-W79 HydrophobicContact CB-CD2 3.94Å; A67-W79 HydrophobicContact CB-CE3 4.13Å; A67-W79 HydrophobicContact CB-CG 4.35Å; F76-W79 HydrophobicContact CB-CZ2 4.22Å; F76-W79 HydrophobicContact CD2-CH2 4.27Å; F76-W79 AromaticContact CD2-CZ2 3.53Å; F76-W79 HydrophobicContact CD2-CZ2 3.53Å; F76-W79 HydrophobicContact CE2-CZ2 4.31Å; F76-W79 HydrophobicContact CG-CZ2 4.2Å
80G95.4Very high86.9Confident25 Ų2591.6 Ų91.626%0.25853%0.532SS..  trans-70.5162166.700000111.3Y65 C66 G82Y65-G80 WeakPolarHBondContact CD1-O 3.4Å; C66-G80 PolarHBondContact O-N 3.37Å; G80-G82 PolarHBondContact O-N 3.41Å
81A96.8Very high87.1Confident107 Ų10795.7 Ų95.788%0.88455%0.554SS**  trans-62.1-16.4179.500000114
82G96.6Very high88.1Confident33 Ų3397.6 Ų97.634%0.3455%0.548SS..  trans86.8152.9-174.600000112.2Y64 Y65 G80Y64-G82 CarbonylContact O-C 3.44Å; Y64-G82 VanDerWaalsContact O-CA 3.26Å; Y64-G82 WeakPolarHBondContact O-CA 3.46Å; Y65-G82 VanDerWaalsContact CE1-CA 3.49Å; G80-G82 PolarHBondContact O-N 3.41Å
83T97.6Very high89.4Confident82 Ų8296.6 Ų96.650%0.50354%0.54SS..EExtended strand (participates in β ladder)trans-130.5127.2171.8-172.10000109.8T63 Y64 V85T63-T83 CarbonylContact C-O 3.6Å; T63-T83 WeakPolarHBondContact CA-O 3.44Å; Y64-T83 PolarHBondContact N-O 3.48Å; Y64-T83 PolarHBondContact O-N 2.9Å; T83-V85 HydrophobicContact CG2-CG2 4.48Å
84T97.7Very high91Very high98 Ų9894.1 Ų94.160%0.60154%0.541SS*.EExtended strand (participates in β ladder)trans-81.6123.2177.6-60.50000109.1T63T63-T84 PolarHBondContact OG1-OG1 2.84Å
85V96.8Very high92.4Very high59 Ų5983.9 Ų83.936%0.35852%0.515SS..EExtended strand (participates in β ladder)trans-112.1124.1172.1-179.70000107.5T61 A62 Y64 T83 V87T61-V85 WeakPolarHBondContact CA-O 3.5Å; A62-V85 PolarHBondContact N-O 3.34Å; A62-V85 VanDerWaalsContact N-O 3.12Å; A62-V85 PolarHBondContact O-N 2.9Å; Y64-V85 HydrophobicContact CD2-CB 3.9Å; Y64-V85 HydrophobicContact CD2-CG2 3.71Å; Y64-V85 HydrophobicContact CE2-CB 3.75Å; Y64-V85 HydrophobicContact CE2-CG2 4.01Å; T83-V85 HydrophobicContact CG2-CG2 4.48Å; V85-V87 HydrophobicContact CG1-CG2 4.41Å
86T96.7Very high93.6Very high107 Ų10781.1 Ų81.166%0.65652%0.517SS*.  trans-114.1128.1176.9-55.70000109.2T61T61-T86 HydrophobicContact CG2-CG2 4.27Å
87V95.8Very high94.1Very high31 Ų3182.4 Ų82.419%0.18854%0.535CS..  trans-116.5121.9176.1-174.50000107.7V56 T57 T61 V85V56-V87 HydrophobicContact CB-CG2 4.27Å; V56-V87 HydrophobicContact CG2-CG1 4.44Å; T57-V87 WeakPolarHBondContact O-CB 3.27Å; T57-V87 WeakPolarHBondContact O-CG1 3.35Å; T61-V87 PolarHBondContact OG1-N 3.29Å; T61-V87 PolarHBondContact OG1-O 2.59Å; V85-V87 HydrophobicContact CG1-CG2 4.41Å
88S93.3Very high94.8Very high102 Ų10283.9 Ų83.971%0.71355%0.551SS**  trans-121.8151.5176.157.70000110
89S87.1Confident95.3Very high179 Ų17985 Ų85100%1.25256%0.562SS**  trans-77.10173.458.90000112.6

Retrieved 89 of 89 residues in 42.5 ms (Link to these results)

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