A0A077Z8T9_TRITR Loading...

Oxidized purine nucleoside triphosphate hydrolase

Oxidized purine nucleoside triphosphate hydrolase which is a prominent sanitizer of the oxidized nucleotide pool. Catalyzes the hydrolysis of 2-oxo-dATP (2-hydroxy-dATP) into 2-oxo-dAMP. Also has a significant hydrolase activity toward 2-oxo-ATP, 8-oxo-dGTP and 8-oxo-dATP. Through the hydrolysis of oxidized purine nucleoside triphosphates, prevents their incorporation into DNA and the subsequent transversions A:T to C:G and G:C to T:A. Also catalyzes the hydrolysis of methylated purine nucleoside triphosphate preventing their integration into DNA. Through this antimutagenic activity protects cells from oxidative stress.

AlphaFold DB , UniProt , Accession A0A077Z8T9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 111 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
1M61.9Low89.8Confident243 Ų24381.5 Ų81.5100%1.19740%0.402SS*.  0132.50-71.8179.2-178.900108.1
2S77.5Confident90.4Very high118 Ų11879 Ų7983%0.82539%0.39SS*.PPolyproline II helixtrans-67.7133.7171.149.90000109.1
3K79.5Confident90.9Very high109 Ų10972.9 Ų72.947%0.47436%0.36SS..PPolyproline II helixtrans-65140172.7-76.9-177174.8-179.90109E74 P79K3-E74 WeakPolarHBondContact CE-OE2 3.44Å; K3-E74 IonicContact NZ-OE1 2.82Å; K3-E74 PolarHBondContact NZ-OE1 2.85Å; K3-E74 IonicContact NZ-OE2 2.84Å; K3-E74 PolarHBondContact NZ-OE2 3.17Å; K3-P79 CarbonylContact C-O 3.51Å; K3-P79 WeakPolarHBondContact CA-O 3.45Å; K3-P79 WeakPolarHBondContact CB-O 3.4Å
4T90.7Very high91.2Very high75 Ų7576.1 Ų76.146%0.4637%0.366SS..EExtended strand (participates in β ladder)trans-72134.2170.3-66.10000107.9R6 P79 V80 M81T4-R6 HydrophobicContact CG2-CG 4.4Å; T4-P79 PolarHBondContact N-O 3.24Å; T4-V80 HydrophobicContact CG2-CG1 4.42Å; T4-V80 HydrophobicContact CG2-CG2 4.3Å; T4-V80 CarbonylContact O-C 3.54Å; T4-V80 VanDerWaalsContact O-CA 3.26Å; T4-V80 WeakPolarHBondContact O-CA 3.43Å; T4-M81 PolarHBondContact O-N 2.87Å
5Y92.7Very high91.2Very high114 Ų11473.4 Ų73.445%0.44735%0.354SS..EExtended strand (participates in β ladder)trans-114.9130.2-178.6-176.7-89.2000110L7 M81 E83Y5-L7 HydrophobicContact CE1-CB 4.44Å; Y5-L7 HydrophobicContact CE1-CD1 4.46Å; Y5-M81 WeakPolarHBondContact CA-O 3.4Å; Y5-M81 HydrophobicContact CD2-CB 4.15Å; Y5-M81 HydrophobicContact CD2-CG 4.03Å; Y5-M81 HydrophobicContact CD2-SD 3.92Å; Y5-M81 HydrophobicContact CE2-CG 4.3Å; Y5-M81 HydrophobicContact CE2-SD 4.02Å; Y5-E83 HydrophobicContact CE1-CB 4.35Å; Y5-E83 HydrophobicContact CE2-CB 4.02Å; Y5-E83 VanDerWaalsContact OH-CB 3.22Å; Y5-E83 WeakPolarHBondContact OH-CB 3.5Å; Y5-E83 PolarHBondContact OH-OE1 3.12Å; Y5-E83 PolarHBondContact OH-OE2 2.79Å
6R95.4Very high91Very high111 Ų11179.5 Ų79.542%0.41938%0.382SS..EExtended strand (participates in β ladder)trans-126.1130.4-179.2-66.7-174.3-176-178.2-2110.8T4 Y8 V80 M81 M82 E83T4-R6 HydrophobicContact CG2-CG 4.4Å; R6-Y8 HydrophobicContact CB-CD2 4.34Å; R6-Y8 HydrophobicContact CB-CE2 3.44Å; R6-Y8 VanDerWaalsContact CB-CE2 3.44Å; R6-Y8 VanDerWaalsContact CD-OH 3.3Å; R6-Y8 WeakPolarHBondContact CD-OH 3.38Å; R6-V80 HydrophobicContact CB-CG1 4.32Å; R6-V80 HydrophobicContact CG-CG1 3.77Å; R6-M81 PolarHBondContact N-O 2.83Å; R6-M82 WeakPolarHBondContact O-CA 3.48Å; R6-E83 PolarHBondContact O-N 3.38Å
7L97.2Very high91Very high52 Ų5282.9 Ų82.927%0.27240%0.397SS..EExtended strand (participates in β ladder)trans-106.7133.1-175.5-169.962.7000110.5Y5 V40 M46 E83Y5-L7 HydrophobicContact CE1-CB 4.44Å; Y5-L7 HydrophobicContact CE1-CD1 4.46Å; L7-V40 HydrophobicContact CB-CB 4.42Å; L7-V40 HydrophobicContact CB-CG2 4.19Å; L7-V40 HydrophobicContact CD2-CB 4.36Å; L7-V40 HydrophobicContact CD2-CG2 3.91Å; L7-V40 HydrophobicContact CG-CB 4.43Å; L7-V40 HydrophobicContact CG-CG2 3.77Å; L7-V40 PolarHBondContact O-N 2.98Å; L7-M46 HydrophobicContact CD1-CE 3.52Å; L7-M46 HydrophobicContact CD2-CE 3.56Å; L7-M46 HydrophobicContact CG-CE 3.34Å; L7-E83 HydrophobicContact CD1-CB 3.99Å; L7-E83 HydrophobicContact CD1-CG 4.02Å
8Y97.9Very high91Very high51 Ų5181.3 Ų81.320%0.239%0.389CS..EExtended strand (participates in β ladder)trans-134.8150.4-176.5-61.6-92.6000111.6R6 G38 K39 M82 E83 V84 H85R6-Y8 HydrophobicContact CB-CD2 4.34Å; R6-Y8 HydrophobicContact CB-CE2 3.44Å; R6-Y8 VanDerWaalsContact CB-CE2 3.44Å; R6-Y8 VanDerWaalsContact CD-OH 3.3Å; R6-Y8 WeakPolarHBondContact CD-OH 3.38Å; Y8-G38 CarbonylContact C-O 3.59Å; Y8-G38 WeakPolarHBondContact CA-O 3.48Å; Y8-K39 HydrophobicContact CD1-CB 4.06Å; Y8-K39 HydrophobicContact CE1-CB 3.86Å; Y8-K39 HydrophobicContact CE1-CG 4.25Å; Y8-M82 HydrophobicContact CD2-CB 4.44Å; Y8-M82 HydrophobicContact CE2-CB 4.22Å; Y8-M82 HydrophobicContact CE2-CG 3.94Å; Y8-E83 PolarHBondContact N-O 2.82Å; Y8-V84 WeakPolarHBondContact O-CA 3.44Å; Y8-H85 PolarHBondContact O-N 2.92Å
9S98.3Very high91.2Very high3 Ų378.8 Ų78.82%0.02138%0.379CS..EExtended strand (participates in β ladder)trans-97.2153.5164.566.50000110.5G37 G38S9-G37 CarbonylContact O-C 3.51Å; S9-G37 WeakPolarHBondContact O-CA 3.48Å; S9-G38 PolarHBondContact N-O 3.03Å; S9-G38 PolarHBondContact O-N 3.17Å
10L98.1Very high91.4Very high21 Ų2174.9 Ų74.911%0.1136%0.36CS..EExtended strand (participates in β ladder)trans-143.7129.9166.8-177.867.8000108.8M12 F36 V84 H85 V86 F87L10-M12 HydrophobicContact CD2-SD 4.37Å; L10-M12 HydrophobicContact CG-SD 4.41Å; L10-F36 CarbonylContact C-O 3.57Å; L10-F36 WeakPolarHBondContact CA-O 3.28Å; L10-V84 HydrophobicContact CB-CG1 3.55Å; L10-V84 HydrophobicContact CD2-CG1 4.34Å; L10-H85 PolarHBondContact N-O 3.09Å; L10-V86 HydrophobicContact CD2-CG1 4.41Å; L10-V86 HydrophobicContact CD2-CG2 4.26Å; L10-V86 CarbonylContact O-C 3.59Å; L10-V86 WeakPolarHBondContact O-CA 3.38Å; L10-F87 PolarHBondContact O-N 2.85Å
11V98.4Very high91.7Very high0 Ų072.4 Ų72.40%035%0.349CS..EExtended strand (participates in β ladder)trans-118.7120.1-178.6-1740000108.5V13 F36 A50 L54 L65 F87 T89V11-V13 HydrophobicContact CG1-CG2 4.23Å; V11-F36 PolarHBondContact N-O 3.5Å; V11-F36 PolarHBondContact O-N 3.09Å; V11-A50 HydrophobicContact CG2-CB 3.74Å; V11-L54 HydrophobicContact CG1-CD1 4.36Å; V11-L54 HydrophobicContact CG1-CD2 4.46Å; V11-L65 HydrophobicContact CG1-CD2 3.97Å; V11-L65 HydrophobicContact CG2-CD2 4.25Å; V11-F87 WeakPolarHBondContact CA-O 3.33Å; V11-T89 HydrophobicContact CG1-CG2 4.01Å
12M97.6Very high93.2Very high51 Ų5160.8 Ų60.825%0.25129%0.292SS..EExtended strand (participates in β ladder)trans-93115.5169.5-55.7-56.5-62.900108.5L10 V19 L21 V86 F87 W88 T89L10-M12 HydrophobicContact CD2-SD 4.37Å; L10-M12 HydrophobicContact CG-SD 4.41Å; M12-V19 HydrophobicContact CE-CG1 3.74Å; M12-L21 HydrophobicContact CE-CD2 3.72Å; M12-V86 HydrophobicContact CG-CG1 4.24Å; M12-F87 PolarHBondContact N-O 3.39Å; M12-W88 HydrophobicContact CB-CB 4.23Å; M12-W88 WeakPolarHBondContact O-CA 3.2Å; M12-W88 WeakPolarHBondContact O-CB 3.48Å; M12-T89 PolarHBondContact O-N 3.5Å; M12-T89 VanDerWaalsContact O-N 3.09Å
13V97.1Very high94.1Very high0 Ų057.4 Ų57.40%026%0.264CS..EExtended strand (participates in β ladder)trans-94.7119.4179.9176.30000109.2V11 L15 V19 L20 F36 L54 L60 T89 I92V11-V13 HydrophobicContact CG1-CG2 4.23Å; V13-L15 HydrophobicContact CG1-CD2 4.11Å; V13-L15 HydrophobicContact CG1-CG 4.47Å; V13-V19 WeakPolarHBondContact O-CA 3.21Å; V13-L20 HydrophobicContact CB-CB 4.12Å; V13-L20 HydrophobicContact CG1-CB 4.22Å; V13-L20 HydrophobicContact CG1-CD2 4.36Å; V13-L20 PolarHBondContact O-N 3.09Å; V13-F36 HydrophobicContact CG2-CD2 3.96Å; V13-F36 HydrophobicContact CG2-CE2 4.21Å; V13-L54 HydrophobicContact CG2-CD1 3.51Å; V13-L60 HydrophobicContact CG1-CD1 4.09Å; V13-L60 HydrophobicContact CG2-CD1 4.49Å; V13-T89 HydrophobicContact CG2-CG2 4.31Å; V13-I92 HydrophobicContact CG1-CD1 4.04Å; V13-I92 HydrophobicContact CG1-CG2 4.05Å
14R94.8Very high94.7Very high117 Ų11754.3 Ų54.344%0.44225%0.251SS..EExtended strand (participates in β ladder)trans-97.2121.2177.7-174.6-179.1172.7-148.5-3.4110.3Q16 Q18 W88 T89R14-Q16 PolarHBondContact NE-O 3.33Å; R14-Q16 PolarHBondContact NH2-O 3.32Å; R14-Q18 CarbonylContact C-O 3.44Å; R14-Q18 WeakPolarHBondContact CA-O 3.38Å; R14-W88 HydrophobicContact CB-CE3 4.35Å; R14-T89 PolarHBondContact N-O 3.28Å
15L91.1Very high94.8Very high36 Ų3654.8 Ų54.819%0.18825%0.246CC..EExtended strand (participates in β ladder)trans-109.797.1172.5-57.1-179.1000108.3V13 E17 Q18 L20 I92 Q106V13-L15 HydrophobicContact CG1-CD2 4.11Å; V13-L15 HydrophobicContact CG1-CG 4.47Å; L15-E17 PolarHBondContact O-N 3.46Å; L15-Q18 HydrophobicContact CB-CB 4.47Å; L15-Q18 PolarHBondContact N-O 3.16Å; L15-Q18 WeakPolarHBondContact O-CA 3.5Å; L15-Q18 WeakPolarHBondContact O-CB 3.21Å; L15-Q18 PolarHBondContact O-N 2.49Å; L15-L20 HydrophobicContact CD1-CB 4.06Å; L15-L20 HydrophobicContact CG-CB 4.35Å; L15-I92 HydrophobicContact CD2-CD1 3.33Å; L15-I92 HydrophobicContact CD2-CG1 4.39Å; L15-Q106 HydrophobicContact CD1-CG 4.19Å
16Q88.4Confident94.6Very high171 Ų17156 Ų5680%0.79925%0.254SS*.THydrogen-bonded Turntrans54.6-112-176.1-55.1174.5-3.600111.8R14R14-Q16 PolarHBondContact NE-O 3.33Å; R14-Q16 PolarHBondContact NH2-O 3.32Å
17E90.1Very high94.2Very high137 Ų13753.5 Ų53.564%0.6426%0.263SS*.THydrogen-bonded Turntrans-94.76.1177.1-61.1-174.6171.600113.6L15 S110L15-E17 PolarHBondContact O-N 3.46Å; E17-S110 PolarHBondContact O-N 3.41Å
18Q92Very high93.7Very high55 Ų5557.4 Ų57.426%0.25728%0.278SS..EExtended strand (participates in β ladder)trans-113.7158.6-176.7-64.8177.5-29.300111.5R14 L15 Q106 R108R14-Q18 CarbonylContact C-O 3.44Å; R14-Q18 WeakPolarHBondContact CA-O 3.38Å; L15-Q18 HydrophobicContact CB-CB 4.47Å; L15-Q18 PolarHBondContact N-O 3.16Å; L15-Q18 WeakPolarHBondContact O-CA 3.5Å; L15-Q18 WeakPolarHBondContact O-CB 3.21Å; L15-Q18 PolarHBondContact O-N 2.49Å; Q18-Q106 WeakPolarHBondContact CB-O 3.32Å; Q18-Q106 WeakPolarHBondContact CG-O 3.34Å; Q18-Q106 PolarHBondContact NE2-O 3.39Å; Q18-Q106 PolarHBondContact OE1-O 3.41Å; Q18-Q106 VanDerWaalsContact OE1-O 3.09Å; Q18-R108 WeakPolarHBondContact CA-O 3.23Å
19V95Very high93.2Very high33 Ų3356.2 Ų56.220%0.228%0.281CS..EExtended strand (participates in β ladder)trans-117.3124.7170.2-179.50000108.3M12 V13 L21 R108M12-V19 HydrophobicContact CE-CG1 3.74Å; V13-V19 WeakPolarHBondContact O-CA 3.21Å; V19-L21 HydrophobicContact CG1-CD2 3.8Å; V19-L21 HydrophobicContact CG1-CG 4.21Å; V19-L21 PolarHBondContact O-N 2.89Å; V19-R108 PolarHBondContact N-O 2.92Å
20L95.3Very high93Very high0 Ų063.2 Ų63.20%031%0.311CS..EExtended strand (participates in β ladder)trans-76.4124.2173.2176.972.4000108.8V13 L15 F36 L60 P96 L104 Q106V13-L20 HydrophobicContact CB-CB 4.12Å; V13-L20 HydrophobicContact CG1-CB 4.22Å; V13-L20 HydrophobicContact CG1-CD2 4.36Å; V13-L20 PolarHBondContact O-N 3.09Å; L15-L20 HydrophobicContact CD1-CB 4.06Å; L15-L20 HydrophobicContact CG-CB 4.35Å; L20-F36 HydrophobicContact CB-CE2 4.38Å; L20-F36 HydrophobicContact CD2-CE2 3.82Å; L20-F36 HydrophobicContact CD2-CZ 3.89Å; L20-F36 HydrophobicContact CG-CE2 3.81Å; L20-F36 HydrophobicContact CG-CZ 3.81Å; L20-F36 WeakPolarHBondContact O-CE2 3.34Å; L20-L60 HydrophobicContact CD2-CD1 3.7Å; L20-P96 HydrophobicContact CD1-CB 4.49Å; L20-P96 HydrophobicContact CD2-CB 4.01Å; L20-P96 HydrophobicContact CD2-CG 4.12Å; L20-L104 HydrophobicContact CD1-CB 4.35Å; L20-Q106 HydrophobicContact CD1-CG 3.59Å
21L96.2Very high92.8Very high23 Ų2364.6 Ų64.612%0.1233%0.331CS..EExtended strand (participates in β ladder)trans-124.1154.8177.5-60.2177.5000110.4M12 V19 W33 D105 R108M12-L21 HydrophobicContact CE-CD2 3.72Å; V19-L21 HydrophobicContact CG1-CD2 3.8Å; V19-L21 HydrophobicContact CG1-CG 4.21Å; V19-L21 PolarHBondContact O-N 2.89Å; L21-W33 HydrophobicContact CB-CB 4.3Å; L21-W33 HydrophobicContact CB-CE3 3.77Å; L21-W33 HydrophobicContact CD1-CB 4.03Å; L21-W33 WeakPolarHBondContact O-CZ3 3.41Å; L21-D105 PolarHBondContact N-O 2.73Å; L21-D105 PolarHBondContact O-N 2.82Å; L21-D105 VanDerWaalsContact O-N 3.08Å; L21-R108 HydrophobicContact CD1-CG 4.18Å
22G94.7Very high92.6Very high0 Ų071.4 Ų71.40%036%0.36CS..EExtended strand (participates in β ladder)trans-113127.7170.500000112K24 W33 N34 H103G22-K24 PolarHBondContact O-N 2.8Å; G22-W33 VanDerWaalsContact C-CE3 3.48Å; G22-N34 PolarHBondContact N-O 2.86Å; G22-N34 PolarHBondContact O-N 2.7Å; G22-H103 CarbonylContact C-O 3.5Å; G22-H103 WeakPolarHBondContact CA-O 3.13Å
23L94.9Very high92.5Very high46 Ų4672.4 Ų72.424%0.24136%0.361CS..EExtended strand (participates in β ladder)trans-76.6117.7171.5178.866.2000109K25 G31 W33 K102 H103L23-K25 PolarHBondContact O-N 2.92Å; L23-G31 VanDerWaalsContact CD1-C 3.43Å; L23-G31 WeakPolarHBondContact CD1-O 3.32Å; L23-W33 HydrophobicContact CB-CD2 3.92Å; L23-W33 HydrophobicContact CB-CE3 3.75Å; L23-W33 HydrophobicContact CB-CH2 3.52Å; L23-W33 HydrophobicContact CB-CZ2 3.73Å; L23-W33 HydrophobicContact CB-CZ3 3.54Å; L23-W33 HydrophobicContact CD1-CD2 4.25Å; L23-W33 HydrophobicContact CD1-CG 4.41Å; L23-W33 HydrophobicContact CD1-CZ2 4.37Å; L23-W33 HydrophobicContact CD2-CZ2 4.18Å; L23-W33 HydrophobicContact CG-CZ2 4.32Å; L23-K102 VanDerWaalsContact O-CA 3.25Å; L23-K102 WeakPolarHBondContact O-CA 3.42Å; L23-H103 HydrophobicContact CB-CB 4.22Å; L23-H103 PolarHBondContact N-O 3.24Å; L23-H103 PolarHBondContact O-N 3.1Å; L23-H103 VanDerWaalsContact O-N 3.1Å
24K93.4Very high92.4Very high45 Ų4575.4 Ų75.420%0.19638%0.377CS..EExtended strand (participates in β ladder)trans-69.1118.2-178-58.2-17073.3165.50111G22 F28 K30 G31 K32G22-K24 PolarHBondContact O-N 2.8Å; K24-F28 VanDerWaalsContact CD-O 3.28Å; K24-F28 WeakPolarHBondContact CD-O 3.21Å; K24-F28 WeakPolarHBondContact CE-O 3.42Å; K24-F28 PolarHBondContact NZ-O 2.86Å; K24-K30 WeakPolarHBondContact O-CA 3.21Å; K24-G31 PolarHBondContact O-N 3.46Å; K24-K32 PolarHBondContact N-O 2.85Å
25K91.4Very high92.5Very high85 Ų8569.8 Ų69.837%0.3736%0.356SS..SBendtrans-78.5-27.6175.9-65.5170.9177162.40112L23 K30 E98 S99 G101 K102L23-K25 PolarHBondContact O-N 2.92Å; K25-K30 WeakPolarHBondContact O-CE 3.47Å; K25-E98 IonicContact NZ-OE2 2.65Å; K25-E98 PolarHBondContact NZ-OE2 3.02Å; K25-S99 PolarHBondContact NZ-O 3.2Å; K25-S99 VanDerWaalsContact NZ-O 3.15Å; K25-G101 WeakPolarHBondContact CB-O 3.48Å; K25-G101 PolarHBondContact N-O 3.41Å; K25-K102 VanDerWaalsContact CE-C 3.49Å; K25-K102 PolarHBondContact NZ-O 3.1Å; K25-K102 VanDerWaalsContact NZ-O 3.08Å
26K90.1Very high92.8Very high138 Ų13868.1 Ų68.160%0.635%0.347SS*.SBendtrans-143.7165.8-175.163.6-172.1-179.9-172.10113.3
27G87.4Confident93.1Very high60 Ų6060.7 Ų60.762%0.61932%0.317SS*.SBendtrans72-159.7173.100000115.2G29 K30G27-G29 PolarHBondContact O-N 3.5Å; G27-K30 WeakPolarHBondContact O-CB 3.44Å; G27-K30 PolarHBondContact O-N 3.44Å; G27-K30 VanDerWaalsContact O-N 3.12Å
28F85.2Confident93.4Very high133 Ų13354.8 Ų54.858%0.58329%0.292SS*.THydrogen-bonded Turntrans-56128.5179.5171.8-108.2000111.4K24 K30 F75K24-F28 VanDerWaalsContact CD-O 3.28Å; K24-F28 WeakPolarHBondContact CD-O 3.21Å; K24-F28 WeakPolarHBondContact CE-O 3.42Å; K24-F28 PolarHBondContact NZ-O 2.86Å; F28-K30 VanDerWaalsContact C-N 3.34Å; F28-F75 HydrophobicContact CD2-CE2 4.44Å; F28-F75 HydrophobicContact CD2-CZ 4.23Å; F28-F75 HydrophobicContact CE2-CE1 4.19Å; F28-F75 AromaticContact CE2-CE2 3.91Å; F28-F75 HydrophobicContact CE2-CE2 3.91Å; F28-F75 AromaticContact CE2-CZ 3.3Å; F28-F75 HydrophobicContact CE2-CZ 3.3Å; F28-F75 HydrophobicContact CZ-CE2 4.39Å; F28-F75 AromaticContact CZ-CZ 3.61Å; F28-F75 HydrophobicContact CZ-CZ 3.61Å
29G88.4Confident93.7Very high26 Ų2657.7 Ų57.727%0.26830%0.304SS..THydrogen-bonded Turntrans72.423.1-178.500000114.3G27 G31 K32G27-G29 PolarHBondContact O-N 3.5Å; G29-G31 PolarHBondContact O-N 2.85Å; G29-K32 WeakPolarHBondContact O-CA 3.46Å; G29-K32 VanDerWaalsContact O-CB 3.22Å; G29-K32 WeakPolarHBondContact O-CB 3.44Å; G29-K32 PolarHBondContact O-N 3.31Å
30K93.1Very high93.8Very high150 Ų15057.4 Ų57.465%0.65230%0.302SS*.THydrogen-bonded Turntrans-46.4134169.9179.4-179.9178.2-175.30110.9K24 K25 G27 F28 K32K24-K30 WeakPolarHBondContact O-CA 3.21Å; K25-K30 WeakPolarHBondContact O-CE 3.47Å; G27-K30 WeakPolarHBondContact O-CB 3.44Å; G27-K30 PolarHBondContact O-N 3.44Å; G27-K30 VanDerWaalsContact O-N 3.12Å; F28-K30 VanDerWaalsContact C-N 3.34Å; K30-K32 PolarHBondContact O-N 3.01Å
31G93.7Very high93.9Very high50 Ų5062.4 Ų62.452%0.51533%0.326SS..THydrogen-bonded Turntrans75.46.3-177.200000114.5L23 K24 G29L23-G31 VanDerWaalsContact CD1-C 3.43Å; L23-G31 WeakPolarHBondContact CD1-O 3.32Å; K24-G31 PolarHBondContact O-N 3.46Å; G29-G31 PolarHBondContact O-N 2.85Å
32K95.2Very high93.9Very high144 Ų14467.8 Ų67.863%0.62636%0.362SS*.  trans-107.6147.8172.1-53.9-62.5-175.7179.80110.5K24 G29 K30K24-K32 PolarHBondContact N-O 2.85Å; G29-K32 WeakPolarHBondContact O-CA 3.46Å; G29-K32 VanDerWaalsContact O-CB 3.22Å; G29-K32 WeakPolarHBondContact O-CB 3.44Å; G29-K32 PolarHBondContact O-N 3.31Å; K30-K32 PolarHBondContact O-N 3.01Å
33W95Very high94Very high72 Ų7271.8 Ų71.827%0.27340%0.403SS..EExtended strand (participates in β ladder)trans-80.5139.9171.6-6796.6000109.9L21 G22 L23 H103 D105L21-W33 HydrophobicContact CB-CB 4.3Å; L21-W33 HydrophobicContact CB-CE3 3.77Å; L21-W33 HydrophobicContact CD1-CB 4.03Å; L21-W33 WeakPolarHBondContact O-CZ3 3.41Å; G22-W33 VanDerWaalsContact C-CE3 3.48Å; L23-W33 HydrophobicContact CB-CD2 3.92Å; L23-W33 HydrophobicContact CB-CE3 3.75Å; L23-W33 HydrophobicContact CB-CH2 3.52Å; L23-W33 HydrophobicContact CB-CZ2 3.73Å; L23-W33 HydrophobicContact CB-CZ3 3.54Å; L23-W33 HydrophobicContact CD1-CD2 4.25Å; L23-W33 HydrophobicContact CD1-CG 4.41Å; L23-W33 HydrophobicContact CD1-CZ2 4.37Å; L23-W33 HydrophobicContact CD2-CZ2 4.18Å; L23-W33 HydrophobicContact CG-CZ2 4.32Å; W33-H103 AromaticContact CH2-CD2 3.75Å; W33-H103 VanDerWaalsContact CZ3-O 3.28Å; W33-H103 WeakPolarHBondContact CZ3-O 3.26Å; W33-D105 HydrophobicContact CE3-CB 4.08Å; W33-D105 HydrophobicContact CH2-CB 3.1Å; W33-D105 HydrophobicContact CZ2-CB 3.78Å; W33-D105 HydrophobicContact CZ3-CB 3.27Å
34N95.6Very high94.1Very high62 Ų6271.8 Ų71.833%0.33240%0.402SS..EExtended strand (participates in β ladder)trans-151.2167.9175.7-158.714.3000111.1G22G22-N34 PolarHBondContact N-O 2.86Å; G22-N34 PolarHBondContact O-N 2.7Å
35G96.1Very high94.3Very high0 Ų072.9 Ų72.90%041%0.413CS..  trans-67.2-173.8164.900000112.9K102G35-K102 PolarHBondContact O-NZ 3.15Å
36F96.9Very high94.6Very high0 Ų070 Ų700%040%0.401CS..BIsolated β-bridgetrans-101138.2-176.5-55.1-79.1000111L10 V11 V13 L20 L54 E57 C58 K102 L104L10-F36 CarbonylContact C-O 3.57Å; L10-F36 WeakPolarHBondContact CA-O 3.28Å; V11-F36 PolarHBondContact N-O 3.5Å; V11-F36 PolarHBondContact O-N 3.09Å; V13-F36 HydrophobicContact CG2-CD2 3.96Å; V13-F36 HydrophobicContact CG2-CE2 4.21Å; L20-F36 HydrophobicContact CB-CE2 4.38Å; L20-F36 HydrophobicContact CD2-CE2 3.82Å; L20-F36 HydrophobicContact CD2-CZ 3.89Å; L20-F36 HydrophobicContact CG-CE2 3.81Å; L20-F36 HydrophobicContact CG-CZ 3.81Å; L20-F36 WeakPolarHBondContact O-CE2 3.34Å; F36-L54 HydrophobicContact CB-CD1 3.87Å; F36-L54 HydrophobicContact CD2-CD1 3.83Å; F36-L54 HydrophobicContact CG-CD1 3.95Å; F36-E57 WeakPolarHBondContact CA-OE2 3.25Å; F36-E57 HydrophobicContact CD1-CB 3.9Å; F36-C58 HydrophobicContact CD1-CB 3.88Å; F36-C58 HydrophobicContact CE1-CB 3.49Å; F36-C58 VanDerWaalsContact CE1-CB 3.49Å; F36-C58 HydrophobicContact CZ-CB 3.91Å; F36-K102 HydrophobicContact CD1-CD 4.33Å; F36-K102 HydrophobicContact CE1-CD 4.37Å; F36-L104 HydrophobicContact CE1-CD2 3.72Å; F36-L104 HydrophobicContact CZ-CD2 3.74Å
37G96.6Very high95Very high16 Ų1667.7 Ų67.717%0.16539%0.392CS..  trans154.3165.6-175.400000113.6S9 E57S9-G37 CarbonylContact O-C 3.51Å; S9-G37 WeakPolarHBondContact O-CA 3.48Å; G37-E57 PolarHBondContact N-OE2 2.75Å
38G96.2Very high95.5Very high12 Ų1269.6 Ų69.612%0.12439%0.385CS..  trans-164.1-164.8-172.300000111.6Y8 S9 E53Y8-G38 CarbonylContact C-O 3.59Å; Y8-G38 WeakPolarHBondContact CA-O 3.48Å; S9-G38 PolarHBondContact N-O 3.03Å; S9-G38 PolarHBondContact O-N 3.17Å; G38-E53 VanDerWaalsContact CA-CD 3.47Å; G38-E53 WeakPolarHBondContact CA-OE1 3.36Å
39K96.8Very high96.2Very high117 Ų11763.3 Ų63.351%0.50936%0.357SS..BIsolated β-bridgetrans-79.1141.6-172.5-171.2-168.9168.9-165.30109.4Y8 E41 T49 R52Y8-K39 HydrophobicContact CD1-CB 4.06Å; Y8-K39 HydrophobicContact CE1-CB 3.86Å; Y8-K39 HydrophobicContact CE1-CG 4.25Å; K39-E41 PolarHBondContact O-N 2.91Å; K39-T49 WeakPolarHBondContact O-CG2 3.37Å; K39-R52 PolarHBondContact O-NH2 3.24Å
40V97.8Very high96.6Very high26 Ų2662 Ų6216%0.15834%0.344CS..PPolyproline II helixtrans-66.7125.3169.1-1790000109.7L7 E44 M46 T49L7-V40 HydrophobicContact CB-CB 4.42Å; L7-V40 HydrophobicContact CB-CG2 4.19Å; L7-V40 HydrophobicContact CD2-CB 4.36Å; L7-V40 HydrophobicContact CD2-CG2 3.91Å; L7-V40 HydrophobicContact CG-CB 4.43Å; L7-V40 HydrophobicContact CG-CG2 3.77Å; L7-V40 PolarHBondContact O-N 2.98Å; V40-E44 HydrophobicContact CG1-CB 4.25Å; V40-M46 HydrophobicContact CG2-CE 3.71Å; V40-M46 HydrophobicContact CG2-SD 3.89Å; V40-T49 HydrophobicContact CB-CG2 4.46Å; V40-T49 HydrophobicContact CG2-CG2 4.06Å
41E97.1Very high96.9Very high105 Ų10559.6 Ų59.649%0.49133%0.331SS..PPolyproline II helixtrans-88158.5176.2-61.9-16515900112K39 G43 E44K39-E41 PolarHBondContact O-N 2.91Å; E41-G43 PolarHBondContact O-N 2.67Å; E41-E44 HydrophobicContact CB-CG 4.03Å; E41-E44 PolarHBondContact N-OE2 3.08Å; E41-E44 PolarHBondContact O-N 2.91Å; E41-E44 VanDerWaalsContact O-N 3.1Å
42P96Very high97.1Very high137 Ų13759.3 Ų59.389%0.8931%0.314SS*.THydrogen-bonded Turntrans-55.8126.4177.5-24.535.1000112.1E44P42-E44 VanDerWaalsContact C-N 3.33Å
43G97Very high97.2Very high83 Ų8353.6 Ų53.686%0.85629%0.29SS*.THydrogen-bonded Turntrans87.1-4.4179.200000114.9E41E41-G43 PolarHBondContact O-N 2.67Å
44E97.5Very high97.4Very high47 Ų4750.1 Ų50.122%0.2228%0.277CS..  trans-86.3139173.9-61.3-168.513300112.3V40 E41 P42 Q48 T49 R52V40-E44 HydrophobicContact CG1-CB 4.25Å; E41-E44 HydrophobicContact CB-CG 4.03Å; E41-E44 PolarHBondContact N-OE2 3.08Å; E41-E44 PolarHBondContact O-N 2.91Å; E41-E44 VanDerWaalsContact O-N 3.1Å; P42-E44 VanDerWaalsContact C-N 3.33Å; E44-Q48 HydrophobicContact CB-CB 4.41Å; E44-T49 WeakPolarHBondContact CB-OG1 3.3Å; E44-T49 WeakPolarHBondContact OE2-CB 3.5Å; E44-T49 PolarHBondContact OE2-OG1 3.2Å; E44-R52 IonicContact OE1-CZ 2.73Å; E44-R52 IonicContact OE1-NE 3.77Å; E44-R52 PolarHBondContact OE1-NE 2.76Å; E44-R52 IonicContact OE1-NH2 3.06Å; E44-R52 IonicContact OE2-CZ 3.53Å; E44-R52 IonicContact OE2-NE 3.58Å; E44-R52 IonicContact OE2-NH2 3.6Å; E44-R52 PolarHBondContact OE2-NH2 2.66Å
45T97.7Very high97.5Very high68 Ų6852.2 Ų52.242%0.41728%0.283SS..  trans-73.2158.7158.861.10000110.2E47 Q48 T49T45-E47 VanDerWaalsContact C-N 3.28Å; T45-E47 PolarHBondContact O-N 3.4Å; T45-Q48 WeakPolarHBondContact O-CB 3.22Å; T45-Q48 PolarHBondContact O-N 3.49Å; T45-Q48 VanDerWaalsContact O-N 3.09Å; T45-Q48 WeakPolarHBondContact OG1-CB 3.35Å; T45-Q48 WeakPolarHBondContact OG1-CG 3.48Å; T45-Q48 PolarHBondContact OG1-N 3.04Å; T45-Q48 PolarHBondContact OG1-OE1 2.99Å; T45-T49 PolarHBondContact O-N 3.39Å; T45-T49 PolarHBondContact O-OG1 2.88Å
46M97.8Very high97.5Very high24 Ų2457.4 Ų57.412%0.11831%0.307CS..Hα-helixtrans-57.9-40.6178-177.360.468.800112.4L7 V40 A50 H85 F87L7-M46 HydrophobicContact CD1-CE 3.52Å; L7-M46 HydrophobicContact CD2-CE 3.56Å; L7-M46 HydrophobicContact CG-CE 3.34Å; V40-M46 HydrophobicContact CG2-CE 3.71Å; V40-M46 HydrophobicContact CG2-SD 3.89Å; M46-A50 WeakPolarHBondContact O-CB 3.3Å; M46-A50 PolarHBondContact O-N 3.48Å; M46-H85 HydrophobicContact CE-CB 3.84Å; M46-H85 WeakPolarHBondContact CE-CD2 3.25Å; M46-H85 VanDerWaalsContact CE-CG 3.46Å; M46-H85 HydrophobicContact CG-CB 3.83Å; M46-H85 HydrophobicContact SD-CB 3.72Å; M46-F87 HydrophobicContact CB-CZ 4.44Å; M46-F87 HydrophobicContact CG-CE2 3.51Å; M46-F87 HydrophobicContact CG-CZ 3.49Å; M46-F87 VanDerWaalsContact CG-CZ 3.49Å; M46-F87 HydrophobicContact SD-CE2 4.21Å
47E98.1Very high97.4Very high89 Ų8959 Ų5942%0.41632%0.315SS..Hα-helixtrans-72-28.9177.8-60.194.9171.200113.2T45 R51 L65 F87T45-E47 VanDerWaalsContact C-N 3.28Å; T45-E47 PolarHBondContact O-N 3.4Å; E47-R51 WeakPolarHBondContact O-CG 3.17Å; E47-R51 PolarHBondContact O-N 2.92Å; E47-R51 VanDerWaalsContact O-N 3.11Å; E47-R51 PolarHBondContact O-NH1 3.4Å; E47-L65 HydrophobicContact CB-CD1 4.19Å; E47-L65 HydrophobicContact CG-CD1 4.47Å; E47-F87 HydrophobicContact CG-CE1 4.26Å
48Q98.3Very high97.3Very high101 Ų10158.2 Ų58.247%0.47231%0.307SS..Hα-helixtrans-65.8-48.7172.7-78.7164.8-38.700110.6E44 T45 A50 R51 R52E44-Q48 HydrophobicContact CB-CB 4.41Å; T45-Q48 WeakPolarHBondContact O-CB 3.22Å; T45-Q48 PolarHBondContact O-N 3.49Å; T45-Q48 VanDerWaalsContact O-N 3.09Å; T45-Q48 WeakPolarHBondContact OG1-CB 3.35Å; T45-Q48 WeakPolarHBondContact OG1-CG 3.48Å; T45-Q48 PolarHBondContact OG1-N 3.04Å; T45-Q48 PolarHBondContact OG1-OE1 2.99Å; Q48-A50 VanDerWaalsContact C-N 3.32Å; Q48-A50 PolarHBondContact O-N 3.11Å; Q48-R51 PolarHBondContact O-N 3.36Å; Q48-R52 PolarHBondContact O-N 3.39Å
49T98.5Very high97.3Very high0 Ų058.7 Ų58.70%031%0.311CS..Hα-helixtrans-56.2-46.7174.6-56.10000111.2K39 V40 E44 T45 R51 R52 E53K39-T49 WeakPolarHBondContact O-CG2 3.37Å; V40-T49 HydrophobicContact CB-CG2 4.46Å; V40-T49 HydrophobicContact CG2-CG2 4.06Å; E44-T49 WeakPolarHBondContact CB-OG1 3.3Å; E44-T49 WeakPolarHBondContact OE2-CB 3.5Å; E44-T49 PolarHBondContact OE2-OG1 3.2Å; T45-T49 PolarHBondContact O-N 3.39Å; T45-T49 PolarHBondContact O-OG1 2.88Å; T49-R51 VanDerWaalsContact C-N 3.34Å; T49-R51 PolarHBondContact O-N 3.19Å; T49-R52 PolarHBondContact O-N 3.12Å; T49-E53 HydrophobicContact CG2-CG 4.19Å; T49-E53 WeakPolarHBondContact O-CB 3.46Å; T49-E53 VanDerWaalsContact O-CG 3.25Å; T49-E53 WeakPolarHBondContact O-CG 3.37Å; T49-E53 PolarHBondContact O-N 3Å
50A98.5Very high97.4Very high0 Ų053.1 Ų53.10%029%0.287CS..Hα-helixtrans-58-43178.700000112.8V11 M46 Q48 L54 L65 F87V11-A50 HydrophobicContact CG2-CB 3.74Å; M46-A50 WeakPolarHBondContact O-CB 3.3Å; M46-A50 PolarHBondContact O-N 3.48Å; Q48-A50 VanDerWaalsContact C-N 3.32Å; Q48-A50 PolarHBondContact O-N 3.11Å; A50-L54 VanDerWaalsContact O-CB 3.3Å; A50-L54 WeakPolarHBondContact O-CB 3.41Å; A50-L54 PolarHBondContact O-N 2.82Å; A50-L54 VanDerWaalsContact O-N 3.12Å; A50-L65 HydrophobicContact CB-CD1 3.76Å; A50-F87 HydrophobicContact CB-CD2 4.29Å; A50-F87 HydrophobicContact CB-CE2 4.48Å
51R98.4Very high97.4Very high98 Ų9857.9 Ų57.937%0.3731%0.306SS..Hα-helixtrans-71.4-41.9178.6-71.4-174.8-17894.8-5.8112.8E47 Q48 T49 F55 S63 L65E47-R51 WeakPolarHBondContact O-CG 3.17Å; E47-R51 PolarHBondContact O-N 2.92Å; E47-R51 VanDerWaalsContact O-N 3.11Å; E47-R51 PolarHBondContact O-NH1 3.4Å; Q48-R51 PolarHBondContact O-N 3.36Å; T49-R51 VanDerWaalsContact C-N 3.34Å; T49-R51 PolarHBondContact O-N 3.19Å; R51-F55 PolarHBondContact O-N 3.12Å; R51-F55 VanDerWaalsContact O-N 3.13Å; R51-S63 PolarHBondContact NH2-O 2.61Å; R51-L65 HydrophobicContact CG-CD1 3.98Å
52R98.3Very high97.4Very high44 Ų4453.6 Ų53.617%0.16629%0.287CS..Hα-helixtrans-60.4-52.4177.3176.7-179.352.967.42110.6K39 E44 Q48 T49 L54 F55 E56K39-R52 PolarHBondContact O-NH2 3.24Å; E44-R52 IonicContact OE1-CZ 2.73Å; E44-R52 IonicContact OE1-NE 3.77Å; E44-R52 PolarHBondContact OE1-NE 2.76Å; E44-R52 IonicContact OE1-NH2 3.06Å; E44-R52 IonicContact OE2-CZ 3.53Å; E44-R52 IonicContact OE2-NE 3.58Å; E44-R52 IonicContact OE2-NH2 3.6Å; E44-R52 PolarHBondContact OE2-NH2 2.66Å; Q48-R52 PolarHBondContact O-N 3.39Å; T49-R52 PolarHBondContact O-N 3.12Å; R52-L54 PolarHBondContact O-N 3.13Å; R52-F55 PolarHBondContact O-N 2.9Å; R52-F55 VanDerWaalsContact O-N 3.12Å; R52-E56 VanDerWaalsContact CD-OE1 3.29Å; R52-E56 WeakPolarHBondContact CD-OE1 3.31Å; R52-E56 HydrophobicContact CG-CG 4.22Å; R52-E56 WeakPolarHBondContact CG-OE1 3.44Å; R52-E56 IonicContact NH1-OE1 2.91Å; R52-E56 IonicContact NH1-OE2 3.21Å; R52-E56 PolarHBondContact NH1-OE2 3.14Å; R52-E56 WeakPolarHBondContact O-CG 3.4Å; R52-E56 PolarHBondContact O-N 3.16Å
53E97.9Very high97.4Very high24 Ų2450.6 Ų50.611%0.11227%0.269CS..Hα-helixtrans-63.9-39.3-178.5-68.6-77172.500112.1G38 T49 F55 E56 E57G38-E53 VanDerWaalsContact CA-CD 3.47Å; G38-E53 WeakPolarHBondContact CA-OE1 3.36Å; T49-E53 HydrophobicContact CG2-CG 4.19Å; T49-E53 WeakPolarHBondContact O-CB 3.46Å; T49-E53 VanDerWaalsContact O-CG 3.25Å; T49-E53 WeakPolarHBondContact O-CG 3.37Å; T49-E53 PolarHBondContact O-N 3Å; E53-F55 VanDerWaalsContact C-N 3.29Å; E53-F55 PolarHBondContact O-N 3.36Å; E53-E56 PolarHBondContact O-N 2.67Å; E53-E57 VanDerWaalsContact O-CB 3.24Å; E53-E57 WeakPolarHBondContact O-CB 3.38Å; E53-E57 WeakPolarHBondContact O-CG 3.19Å; E53-E57 PolarHBondContact O-N 2.87Å
54L97.9Very high97.5Very high0 Ų049.2 Ų49.20%025%0.247CC..Hα-helixtrans-58-44173.6-179.568.6000111.4V11 V13 F36 A50 R52 C58 L60 C62V11-L54 HydrophobicContact CG1-CD1 4.36Å; V11-L54 HydrophobicContact CG1-CD2 4.46Å; V13-L54 HydrophobicContact CG2-CD1 3.51Å; F36-L54 HydrophobicContact CB-CD1 3.87Å; F36-L54 HydrophobicContact CD2-CD1 3.83Å; F36-L54 HydrophobicContact CG-CD1 3.95Å; A50-L54 VanDerWaalsContact O-CB 3.3Å; A50-L54 WeakPolarHBondContact O-CB 3.41Å; A50-L54 PolarHBondContact O-N 2.82Å; A50-L54 VanDerWaalsContact O-N 3.12Å; R52-L54 PolarHBondContact O-N 3.13Å; L54-C58 PolarHBondContact O-N 3.3Å; L54-C58 VanDerWaalsContact O-N 3.14Å; L54-C58 PolarHBondContact O-SG 3.01Å; L54-L60 HydrophobicContact CD1-CB 4.33Å; L54-L60 HydrophobicContact CD2-CB 4.26Å; L54-L60 HydrophobicContact CG-CB 4.06Å; L54-C62 HydrophobicContact CD2-CB 4.08Å
55F97.5Very high97.5Very high106 Ų10648.4 Ų48.447%0.46524%0.244SC..Hα-helixtrans-69.7-45.2178.7-178.5-106.9000112.2R51 R52 E53 E57 G59 L60 K61R51-F55 PolarHBondContact O-N 3.12Å; R51-F55 VanDerWaalsContact O-N 3.13Å; R52-F55 PolarHBondContact O-N 2.9Å; R52-F55 VanDerWaalsContact O-N 3.12Å; E53-F55 VanDerWaalsContact C-N 3.29Å; E53-F55 PolarHBondContact O-N 3.36Å; F55-E57 PolarHBondContact O-N 2.87Å; F55-G59 WeakPolarHBondContact O-CA 3.22Å; F55-G59 PolarHBondContact O-N 3.38Å; F55-L60 VanDerWaalsContact CA-O 3.3Å; F55-L60 WeakPolarHBondContact CA-O 3.5Å; F55-L60 PolarHBondContact N-O 2.85Å; F55-K61 HydrophobicContact CD2-CG 3.92Å; F55-K61 HydrophobicContact CE2-CG 4.43Å
56E95.9Very high97.5Very high108 Ų10848.5 Ų48.551%0.50525%0.245SC..Hα-helixtrans-64.3-40.6179.4-73.6174.2179.600112.4R52 E53R52-E56 VanDerWaalsContact CD-OE1 3.29Å; R52-E56 WeakPolarHBondContact CD-OE1 3.31Å; R52-E56 HydrophobicContact CG-CG 4.22Å; R52-E56 WeakPolarHBondContact CG-OE1 3.44Å; R52-E56 IonicContact NH1-OE1 2.91Å; R52-E56 IonicContact NH1-OE2 3.21Å; R52-E56 PolarHBondContact NH1-OE2 3.14Å; R52-E56 WeakPolarHBondContact O-CG 3.4Å; R52-E56 PolarHBondContact O-N 3.16Å; E53-E56 PolarHBondContact O-N 2.67Å
57E95.4Very high97.6Very high33 Ų3352.4 Ų52.415%0.15426%0.261CS..Hα-helixtrans-86.8-26.7-172.4-67.3-167.9127.500113.9F36 G37 E53 F55 S99 K102F36-E57 WeakPolarHBondContact CA-OE2 3.25Å; F36-E57 HydrophobicContact CD1-CB 3.9Å; G37-E57 PolarHBondContact N-OE2 2.75Å; E53-E57 VanDerWaalsContact O-CB 3.24Å; E53-E57 WeakPolarHBondContact O-CB 3.38Å; E53-E57 WeakPolarHBondContact O-CG 3.19Å; E53-E57 PolarHBondContact O-N 2.87Å; F55-E57 PolarHBondContact O-N 2.87Å; E57-S99 WeakPolarHBondContact O-CB 3.03Å; E57-S99 PolarHBondContact O-OG 2.9Å; E57-K102 WeakPolarHBondContact OE1-CE 3.29Å; E57-K102 IonicContact OE1-NZ 2.91Å; E57-K102 PolarHBondContact OE1-NZ 3.03Å; E57-K102 IonicContact OE2-NZ 2.61Å; E57-K102 PolarHBondContact OE2-NZ 3.36Å
58C95.5Very high97.5Very high1 Ų153 Ų531%0.00727%0.267CS..Hα-helixtrans-143.39.3-179.3760000116.8F36 L54 L60 P96 S97 L104F36-C58 HydrophobicContact CD1-CB 3.88Å; F36-C58 HydrophobicContact CE1-CB 3.49Å; F36-C58 VanDerWaalsContact CE1-CB 3.49Å; F36-C58 HydrophobicContact CZ-CB 3.91Å; L54-C58 PolarHBondContact O-N 3.3Å; L54-C58 VanDerWaalsContact O-N 3.14Å; L54-C58 PolarHBondContact O-SG 3.01Å; C58-L60 PolarHBondContact O-N 2.92Å; C58-P96 WeakPolarHBondContact O-CA 3.46Å; C58-S97 VanDerWaalsContact CA-O 3.31Å; C58-S97 WeakPolarHBondContact CA-O 3.46Å; C58-S97 PolarHBondContact O-N 2.85Å; C58-L104 HydrophobicContact CB-CD1 4.31Å; C58-L104 HydrophobicContact CB-CD2 4.06Å
59G96Very high97.5Very high21 Ų2149.6 Ų49.622%0.21626%0.258CS..SBendtrans74.11.8175.300000115.5F55F55-G59 WeakPolarHBondContact O-CA 3.22Å; F55-G59 PolarHBondContact O-N 3.38Å
60L97.5Very high97.5Very high0 Ų052.7 Ų52.70%027%0.274CS..  trans-88.4143.4-176.4-67.8179.6000111.9V13 L20 L54 F55 C58 I92 P96V13-L60 HydrophobicContact CG1-CD1 4.09Å; V13-L60 HydrophobicContact CG2-CD1 4.49Å; L20-L60 HydrophobicContact CD2-CD1 3.7Å; L54-L60 HydrophobicContact CD1-CB 4.33Å; L54-L60 HydrophobicContact CD2-CB 4.26Å; L54-L60 HydrophobicContact CG-CB 4.06Å; F55-L60 VanDerWaalsContact CA-O 3.3Å; F55-L60 WeakPolarHBondContact CA-O 3.5Å; F55-L60 PolarHBondContact N-O 2.85Å; C58-L60 PolarHBondContact O-N 2.92Å; L60-I92 HydrophobicContact CD1-CD1 3.8Å; L60-I92 HydrophobicContact CD2-CD1 4.11Å; L60-P96 HydrophobicContact CD1-CG 4.23Å; L60-P96 HydrophobicContact CD2-CG 4.07Å; L60-P96 HydrophobicContact CG-CG 4.41Å
61K98.2Very high97.5Very high127 Ų12757 Ų5755%0.55230%0.296SS*.EExtended strand (participates in β ladder)trans-109.9149.5166.7-63.2177.6-177.4177.30108.9F55 I92 S93F55-K61 HydrophobicContact CD2-CG 3.92Å; F55-K61 HydrophobicContact CE2-CG 4.43Å; K61-I92 CarbonylContact O-C 3.51Å; K61-I92 WeakPolarHBondContact O-CA 3.37Å; K61-S93 PolarHBondContact N-O 3.01Å; K61-S93 PolarHBondContact O-N 3.5Å
62C98Very high97.4Very high14 Ų1459.9 Ų59.910%0.09531%0.307CS..EExtended strand (participates in β ladder)trans-129.8143.1173.561.10000111.4L54 T89 D91 I92L54-C62 HydrophobicContact CD2-CB 4.08Å; C62-T89 HydrophobicContact CB-CG2 3.89Å; C62-D91 WeakPolarHBondContact CA-O 3.44Å; C62-D91 VanDerWaalsContact CB-O 3.32Å; C62-D91 WeakPolarHBondContact CB-O 3.3Å; C62-I92 HydrophobicContact CB-CG2 4.33Å
63S96.5Very high97.2Very high74 Ų7460.9 Ų60.952%0.51731%0.313SS..SBendtrans-79.6-37.717676.70000110.8R51 D91R51-S63 PolarHBondContact NH2-O 2.61Å; S63-D91 WeakPolarHBondContact CB-OD2 3.42Å; S63-D91 PolarHBondContact N-O 2.98Å; S63-D91 PolarHBondContact OG-OD2 2.87Å
64S97.7Very high97.1Very high55 Ų5563.9 Ų63.939%0.38533%0.327SS..  trans-131.7144.1-170.758.90000111T89S64-T89 WeakPolarHBondContact O-CB 2.97Å; S64-T89 PolarHBondContact O-OG1 2.91Å
65L98.4Very high96.7Very high29 Ų2967.9 Ų67.915%0.15234%0.344CS..  trans-128.3130173.2-72.9169.3000107V11 E47 A50 R51 F87 T89V11-L65 HydrophobicContact CG1-CD2 3.97Å; V11-L65 HydrophobicContact CG2-CD2 4.25Å; E47-L65 HydrophobicContact CB-CD1 4.19Å; E47-L65 HydrophobicContact CG-CD1 4.47Å; A50-L65 HydrophobicContact CB-CD1 3.76Å; R51-L65 HydrophobicContact CG-CD1 3.98Å; L65-F87 HydrophobicContact CB-CB 4.45Å; L65-F87 HydrophobicContact CB-CD1 3.98Å; L65-F87 HydrophobicContact CB-CG 4.48Å; L65-F87 HydrophobicContact CD2-CB 4.02Å; L65-T89 HydrophobicContact CD2-CG2 4.43Å
66T98.3Very high96.5Very high71 Ų7171.7 Ų71.744%0.43636%0.363SS..EExtended strand (participates in β ladder)trans-106.4123.2171-64.40000108.4L68 F87 W88T66-L68 PolarHBondContact O-N 2.84Å; T66-F87 CarbonylContact O-C 3.58Å; T66-F87 VanDerWaalsContact O-CA 3.23Å; T66-F87 WeakPolarHBondContact O-CA 3.28Å; T66-W88 VanDerWaalsContact CB-CD1 3.46Å; T66-W88 PolarHBondContact N-O 3.4Å; T66-W88 VanDerWaalsContact O-CD1 3.3Å; T66-W88 PolarHBondContact O-N 2.91Å
67K98.2Very high96.3Very high105 Ų10574.7 Ų74.746%0.45738%0.383SS..EExtended strand (participates in β ladder)trans-72.8125.8176.9-172.8166178.1169.90109.9H85 F87K67-H85 WeakPolarHBondContact CE-ND1 3.48Å; K67-H85 PolarHBondContact NZ-CE1 3.08Å; K67-H85 PolarHBondContact NZ-ND1 3.1Å; K67-F87 HydrophobicContact CB-CD1 3.95Å; K67-F87 HydrophobicContact CB-CE1 3.83Å; K67-F87 HydrophobicContact CD-CE1 4.26Å; K67-F87 HydrophobicContact CD-CZ 4.47Å; K67-F87 HydrophobicContact CG-CD1 4.43Å; K67-F87 HydrophobicContact CG-CE1 4.11Å
68L97.4Very high96Very high103 Ų10376.1 Ų76.154%0.53939%0.392SS..EExtended strand (participates in β ladder)trans-94.4-35.1178.1-70-177.8000112.6T66 V86 W88T66-L68 PolarHBondContact O-N 2.84Å; L68-V86 HydrophobicContact CB-CB 4.42Å; L68-V86 HydrophobicContact CB-CG1 4.32Å; L68-V86 HydrophobicContact CD1-CG1 4.22Å; L68-V86 PolarHBondContact N-O 3.15Å; L68-W88 HydrophobicContact CD1-CB 3.85Å; L68-W88 HydrophobicContact CD1-CG 4.09Å; L68-W88 HydrophobicContact CD2-CG 4.02Å; L68-W88 HydrophobicContact CG-CB 4.22Å; L68-W88 VanDerWaalsContact CG-CD1 3.45Å; L68-W88 HydrophobicContact CG-CG 4.08Å
69G98.1Very high95.7Very high29 Ų2980 Ų8030%0.29942%0.417SS..EExtended strand (participates in β ladder)trans165.8-171.1-175.600000113.3V86G69-V86 PolarHBondContact N-O 2.91Å; G69-V86 PolarHBondContact O-N 2.65Å
70I98.3Very high95.6Very high64 Ų6479.9 Ų79.933%0.32841%0.412SS..EExtended strand (participates in β ladder)trans-131.4127.4-178.4-57.8176.6000108.1R72 E83 V84I70-R72 HydrophobicContact CG2-CG 4.14Å; I70-E83 HydrophobicContact CG2-CG 3.34Å; I70-V84 CarbonylContact C-O 3.55Å; I70-V84 WeakPolarHBondContact CA-O 3.35Å
71I97.4Very high95.4Very high91 Ų9182.9 Ų82.947%0.46743%0.427SS..EExtended strand (participates in β ladder)trans-106.4120.3173.5-53.2174.6000107.8F73 E83 V84 V86I71-F73 HydrophobicContact CG2-CD1 3.99Å; I71-E83 WeakPolarHBondContact O-CA 3.37Å; I71-V84 HydrophobicContact CB-CB 4.45Å; I71-V84 PolarHBondContact N-O 2.54Å; I71-V84 PolarHBondContact O-N 3.38Å; I71-V86 HydrophobicContact CD1-CG2 3.81Å; I71-V86 HydrophobicContact CG1-CG2 4.01Å
72R96.7Very high95.3Very high159 Ų15977.9 Ų77.960%0.641%0.406SS*.EExtended strand (participates in β ladder)trans-110.9126.1175-67.3175.6177.7114.710.1109.2I70 M82 E83I70-R72 HydrophobicContact CG2-CG 4.14Å; R72-M82 WeakPolarHBondContact CA-O 3.4Å; R72-E83 HydrophobicContact CG-CB 4.35Å; R72-E83 HydrophobicContact CG-CG 4.05Å; R72-E83 IonicContact CZ-OE2 3.58Å; R72-E83 IonicContact NE-OE2 2.66Å; R72-E83 PolarHBondContact NE-OE2 2.78Å; R72-E83 IonicContact NH2-OE1 3.63Å; R72-E83 IonicContact NH2-OE2 2.79Å; R72-E83 PolarHBondContact NH2-OE2 3.26Å
73F95.3Very high95.3Very high65 Ų6577.9 Ų77.929%0.28540%0.404SS..EExtended strand (participates in β ladder)trans-152.1159.6178.565.4-78.9000111.9I71 F75 M82 V84I71-F73 HydrophobicContact CG2-CD1 3.99Å; F73-F75 HydrophobicContact CD2-CE1 4.5Å; F73-F75 HydrophobicContact CD2-CZ 4.15Å; F73-F75 HydrophobicContact CE2-CE1 4.47Å; F73-F75 HydrophobicContact CE2-CE2 4.08Å; F73-F75 AromaticContact CE2-CZ 3.73Å; F73-F75 HydrophobicContact CE2-CZ 3.73Å; F73-M82 HydrophobicContact CD1-CB 4.41Å; F73-M82 HydrophobicContact CD2-CE 3.46Å; F73-M82 VanDerWaalsContact CD2-CE 3.46Å; F73-M82 HydrophobicContact CE1-CB 4.09Å; F73-M82 HydrophobicContact CE2-CB 4.41Å; F73-M82 HydrophobicContact CE2-CE 3.16Å; F73-M82 HydrophobicContact CE2-SD 3.72Å; F73-M82 HydrophobicContact CG-CE 4.38Å; F73-M82 HydrophobicContact CZ-CB 4.09Å; F73-M82 HydrophobicContact CZ-CE 3.88Å; F73-M82 HydrophobicContact CZ-SD 3.85Å; F73-M82 PolarHBondContact N-O 3.37Å; F73-M82 PolarHBondContact O-N 3.24Å; F73-V84 HydrophobicContact CE1-CG2 3.74Å; F73-V84 HydrophobicContact CZ-CG2 4.46Å
74E94Very high95.4Very high86 Ų8675.2 Ų75.240%0.40239%0.385SS..EExtended strand (participates in β ladder)trans-139.5161.8171.864.4-174.2-156.500109.2K3K3-E74 WeakPolarHBondContact CE-OE2 3.44Å; K3-E74 IonicContact NZ-OE1 2.82Å; K3-E74 PolarHBondContact NZ-OE1 2.85Å; K3-E74 IonicContact NZ-OE2 2.84Å; K3-E74 PolarHBondContact NZ-OE2 3.17Å
75F90.9Very high95.4Very high85 Ų8573.5 Ų73.537%0.37337%0.371SS..  trans-99.6147.6173.9-63.3-66.1000110.1F28 F73 N77 N78 M82F28-F75 HydrophobicContact CD2-CE2 4.44Å; F28-F75 HydrophobicContact CD2-CZ 4.23Å; F28-F75 HydrophobicContact CE2-CE1 4.19Å; F28-F75 AromaticContact CE2-CE2 3.91Å; F28-F75 HydrophobicContact CE2-CE2 3.91Å; F28-F75 AromaticContact CE2-CZ 3.3Å; F28-F75 HydrophobicContact CE2-CZ 3.3Å; F28-F75 HydrophobicContact CZ-CE2 4.39Å; F28-F75 AromaticContact CZ-CZ 3.61Å; F28-F75 HydrophobicContact CZ-CZ 3.61Å; F73-F75 HydrophobicContact CD2-CE1 4.5Å; F73-F75 HydrophobicContact CD2-CZ 4.15Å; F73-F75 HydrophobicContact CE2-CE1 4.47Å; F73-F75 HydrophobicContact CE2-CE2 4.08Å; F73-F75 AromaticContact CE2-CZ 3.73Å; F73-F75 HydrophobicContact CE2-CZ 3.73Å; F75-N77 PolarHBondContact O-N 2.69Å; F75-N78 HydrophobicContact CB-CB 3.91Å; F75-N78 WeakPolarHBondContact O-CB 3.18Å; F75-N78 PolarHBondContact O-N 3.23Å; F75-M82 HydrophobicContact CD2-CE 3.59Å; F75-M82 HydrophobicContact CE2-CE 3.31Å; F75-M82 HydrophobicContact CE2-SD 4.2Å; F75-M82 HydrophobicContact CZ-CE 4.09Å
76Q92.7Very high95.4Very high185 Ų18573 Ų7386%0.86437%0.369SS*.THydrogen-bonded Turntrans-53.4135.9172.7-67.1-178.2-0.800109.9N78Q76-N78 PolarHBondContact O-N 2.93Å; Q76-N78 VanDerWaalsContact O-N 3.15Å
77N91.4Very high95.4Very high172 Ų17269.8 Ų69.892%0.9235%0.349SS*.THydrogen-bonded Turntrans6018.1-178.4-50.3-43000115F75F75-N77 PolarHBondContact O-N 2.69Å
78N88.9Confident95.4Very high63 Ų6368.4 Ų68.434%0.33734%0.341SS..  trans-114.7118.9173-169.2-32.9000109.8F75 Q76 V80F75-N78 HydrophobicContact CB-CB 3.91Å; F75-N78 WeakPolarHBondContact O-CB 3.18Å; F75-N78 PolarHBondContact O-N 3.23Å; Q76-N78 PolarHBondContact O-N 2.93Å; Q76-N78 VanDerWaalsContact O-N 3.15Å; N78-V80 PolarHBondContact O-N 2.86Å; N78-V80 VanDerWaalsContact O-N 3.1Å; N78-V80 WeakPolarHBondContact OD1-CB 3.38Å; N78-V80 WeakPolarHBondContact OD1-CG2 3.49Å; N78-V80 PolarHBondContact OD1-N 3Å
79P89.9Confident95.4Very high83 Ų8363.6 Ų63.654%0.53932%0.316SS..  trans-75.86.2-178.333.7-37.2000113.4K3 T4K3-P79 CarbonylContact C-O 3.51Å; K3-P79 WeakPolarHBondContact CA-O 3.45Å; K3-P79 WeakPolarHBondContact CB-O 3.4Å; T4-P79 PolarHBondContact N-O 3.24Å
80V93.3Very high95.4Very high18 Ų1865.5 Ų65.511%0.10933%0.325CS..EExtended strand (participates in β ladder)trans-94.5115.8-180-174.60000110.5T4 R6 N78 M82T4-V80 HydrophobicContact CG2-CG1 4.42Å; T4-V80 HydrophobicContact CG2-CG2 4.3Å; T4-V80 CarbonylContact O-C 3.54Å; T4-V80 VanDerWaalsContact O-CA 3.26Å; T4-V80 WeakPolarHBondContact O-CA 3.43Å; R6-V80 HydrophobicContact CB-CG1 4.32Å; R6-V80 HydrophobicContact CG-CG1 3.77Å; N78-V80 PolarHBondContact O-N 2.86Å; N78-V80 VanDerWaalsContact O-N 3.1Å; N78-V80 WeakPolarHBondContact OD1-CB 3.38Å; N78-V80 WeakPolarHBondContact OD1-CG2 3.49Å; N78-V80 PolarHBondContact OD1-N 3Å; V80-M82 HydrophobicContact CG1-CG 4.36Å
81M94.7Very high95.3Very high63 Ų6366.5 Ų66.531%0.3133%0.33SS..EExtended strand (participates in β ladder)trans-85.1131.3165.8-176.9177.6-69.800109.4T4 Y5 R6T4-M81 PolarHBondContact O-N 2.87Å; Y5-M81 WeakPolarHBondContact CA-O 3.4Å; Y5-M81 HydrophobicContact CD2-CB 4.15Å; Y5-M81 HydrophobicContact CD2-CG 4.03Å; Y5-M81 HydrophobicContact CD2-SD 3.92Å; Y5-M81 HydrophobicContact CE2-CG 4.3Å; Y5-M81 HydrophobicContact CE2-SD 4.02Å; R6-M81 PolarHBondContact N-O 2.83Å
82M95.7Very high95.2Very high21 Ų2164.1 Ų64.110%0.10332%0.318CS..EExtended strand (participates in β ladder)trans-109.6134.4175.7-63.5166.6-79.300109.9R6 Y8 R72 F73 F75 V80R6-M82 WeakPolarHBondContact O-CA 3.48Å; Y8-M82 HydrophobicContact CD2-CB 4.44Å; Y8-M82 HydrophobicContact CE2-CB 4.22Å; Y8-M82 HydrophobicContact CE2-CG 3.94Å; R72-M82 WeakPolarHBondContact CA-O 3.4Å; F73-M82 HydrophobicContact CD1-CB 4.41Å; F73-M82 HydrophobicContact CD2-CE 3.46Å; F73-M82 VanDerWaalsContact CD2-CE 3.46Å; F73-M82 HydrophobicContact CE1-CB 4.09Å; F73-M82 HydrophobicContact CE2-CB 4.41Å; F73-M82 HydrophobicContact CE2-CE 3.16Å; F73-M82 HydrophobicContact CE2-SD 3.72Å; F73-M82 HydrophobicContact CG-CE 4.38Å; F73-M82 HydrophobicContact CZ-CB 4.09Å; F73-M82 HydrophobicContact CZ-CE 3.88Å; F73-M82 HydrophobicContact CZ-SD 3.85Å; F73-M82 PolarHBondContact N-O 3.37Å; F73-M82 PolarHBondContact O-N 3.24Å; F75-M82 HydrophobicContact CD2-CE 3.59Å; F75-M82 HydrophobicContact CE2-CE 3.31Å; F75-M82 HydrophobicContact CE2-SD 4.2Å; F75-M82 HydrophobicContact CZ-CE 4.09Å; V80-M82 HydrophobicContact CG1-CG 4.36Å
83E97.2Very high95.2Very high14 Ų1459.9 Ų59.97%0.06531%0.313CS..EExtended strand (participates in β ladder)trans-118.9121.8170.2-176.7167.1126.200109.3Y5 R6 L7 Y8 I70 I71 R72 H85Y5-E83 HydrophobicContact CE1-CB 4.35Å; Y5-E83 HydrophobicContact CE2-CB 4.02Å; Y5-E83 VanDerWaalsContact OH-CB 3.22Å; Y5-E83 WeakPolarHBondContact OH-CB 3.5Å; Y5-E83 PolarHBondContact OH-OE1 3.12Å; Y5-E83 PolarHBondContact OH-OE2 2.79Å; R6-E83 PolarHBondContact O-N 3.38Å; L7-E83 HydrophobicContact CD1-CB 3.99Å; L7-E83 HydrophobicContact CD1-CG 4.02Å; Y8-E83 PolarHBondContact N-O 2.82Å; I70-E83 HydrophobicContact CG2-CG 3.34Å; I71-E83 WeakPolarHBondContact O-CA 3.37Å; R72-E83 HydrophobicContact CG-CB 4.35Å; R72-E83 HydrophobicContact CG-CG 4.05Å; R72-E83 IonicContact CZ-OE2 3.58Å; R72-E83 IonicContact NE-OE2 2.66Å; R72-E83 PolarHBondContact NE-OE2 2.78Å; R72-E83 IonicContact NH2-OE1 3.63Å; R72-E83 IonicContact NH2-OE2 2.79Å; R72-E83 PolarHBondContact NH2-OE2 3.26Å; E83-H85 IonicContact OE1-CD2 3.59Å; E83-H85 IonicContact OE1-CE1 3.55Å; E83-H85 IonicContact OE1-NE2 2.67Å; E83-H85 PolarHBondContact OE1-NE2 3.43Å
84V98Very high95.2Very high19 Ų1959.5 Ų59.512%0.11533%0.328CS..EExtended strand (participates in β ladder)trans-112.6118.6178.9-175.70000108.6Y8 L10 I70 I71 F73 V86Y8-V84 WeakPolarHBondContact O-CA 3.44Å; L10-V84 HydrophobicContact CB-CG1 3.55Å; L10-V84 HydrophobicContact CD2-CG1 4.34Å; I70-V84 CarbonylContact C-O 3.55Å; I70-V84 WeakPolarHBondContact CA-O 3.35Å; I71-V84 HydrophobicContact CB-CB 4.45Å; I71-V84 PolarHBondContact N-O 2.54Å; I71-V84 PolarHBondContact O-N 3.38Å; F73-V84 HydrophobicContact CE1-CG2 3.74Å; F73-V84 HydrophobicContact CZ-CG2 4.46Å; V84-V86 HydrophobicContact CG1-CG2 4.28Å
85H98.6Very high95.1Very high19 Ų1961.2 Ų61.29%0.08834%0.344CS..EExtended strand (participates in β ladder)trans-88.8115.6171.7-71.5-126.2000108.2Y8 L10 M46 K67 E83 F87Y8-H85 PolarHBondContact O-N 2.92Å; L10-H85 PolarHBondContact N-O 3.09Å; M46-H85 HydrophobicContact CE-CB 3.84Å; M46-H85 WeakPolarHBondContact CE-CD2 3.25Å; M46-H85 VanDerWaalsContact CE-CG 3.46Å; M46-H85 HydrophobicContact CG-CB 3.83Å; M46-H85 HydrophobicContact SD-CB 3.72Å; K67-H85 WeakPolarHBondContact CE-ND1 3.48Å; K67-H85 PolarHBondContact NZ-CE1 3.08Å; K67-H85 PolarHBondContact NZ-ND1 3.1Å; E83-H85 IonicContact OE1-CD2 3.59Å; E83-H85 IonicContact OE1-CE1 3.55Å; E83-H85 IonicContact OE1-NE2 2.67Å; E83-H85 PolarHBondContact OE1-NE2 3.43Å; H85-F87 HydrophobicContact CB-CD2 4.49Å; H85-F87 HydrophobicContact CB-CE2 3.65Å; H85-F87 HydrophobicContact CB-CZ 4.17Å; H85-F87 WeakPolarHBondContact O-CD2 3.24Å
86V98.6Very high95.1Very high17 Ų1758.9 Ų58.910%0.10334%0.337CS..EExtended strand (participates in β ladder)trans-94.1127.8-177.2-171.30000108.9L10 M12 L68 G69 I71 V84L10-V86 HydrophobicContact CD2-CG1 4.41Å; L10-V86 HydrophobicContact CD2-CG2 4.26Å; L10-V86 CarbonylContact O-C 3.59Å; L10-V86 WeakPolarHBondContact O-CA 3.38Å; M12-V86 HydrophobicContact CG-CG1 4.24Å; L68-V86 HydrophobicContact CB-CB 4.42Å; L68-V86 HydrophobicContact CB-CG1 4.32Å; L68-V86 HydrophobicContact CD1-CG1 4.22Å; L68-V86 PolarHBondContact N-O 3.15Å; G69-V86 PolarHBondContact N-O 2.91Å; G69-V86 PolarHBondContact O-N 2.65Å; I71-V86 HydrophobicContact CD1-CG2 3.81Å; I71-V86 HydrophobicContact CG1-CG2 4.01Å; V84-V86 HydrophobicContact CG1-CG2 4.28Å
87F98.6Very high95Very high4 Ų453 Ų532%0.01832%0.316CS..EExtended strand (participates in β ladder)trans-119.7159.9174.5-60.1-92.3000109.6L10 V11 M12 M46 E47 A50 L65 T66 K67 H85L10-F87 PolarHBondContact O-N 2.85Å; V11-F87 WeakPolarHBondContact CA-O 3.33Å; M12-F87 PolarHBondContact N-O 3.39Å; M46-F87 HydrophobicContact CB-CZ 4.44Å; M46-F87 HydrophobicContact CG-CE2 3.51Å; M46-F87 HydrophobicContact CG-CZ 3.49Å; M46-F87 VanDerWaalsContact CG-CZ 3.49Å; M46-F87 HydrophobicContact SD-CE2 4.21Å; E47-F87 HydrophobicContact CG-CE1 4.26Å; A50-F87 HydrophobicContact CB-CD2 4.29Å; A50-F87 HydrophobicContact CB-CE2 4.48Å; L65-F87 HydrophobicContact CB-CB 4.45Å; L65-F87 HydrophobicContact CB-CD1 3.98Å; L65-F87 HydrophobicContact CB-CG 4.48Å; L65-F87 HydrophobicContact CD2-CB 4.02Å; T66-F87 CarbonylContact O-C 3.58Å; T66-F87 VanDerWaalsContact O-CA 3.23Å; T66-F87 WeakPolarHBondContact O-CA 3.28Å; K67-F87 HydrophobicContact CB-CD1 3.95Å; K67-F87 HydrophobicContact CB-CE1 3.83Å; K67-F87 HydrophobicContact CD-CE1 4.26Å; K67-F87 HydrophobicContact CD-CZ 4.47Å; K67-F87 HydrophobicContact CG-CD1 4.43Å; K67-F87 HydrophobicContact CG-CE1 4.11Å; H85-F87 HydrophobicContact CB-CD2 4.49Å; H85-F87 HydrophobicContact CB-CE2 3.65Å; H85-F87 HydrophobicContact CB-CZ 4.17Å; H85-F87 WeakPolarHBondContact O-CD2 3.24Å
88W97.3Very high94.8Very high76 Ų7649.5 Ų49.529%0.28830%0.295SS..EExtended strand (participates in β ladder)trans-131.7157.216376.2-65000111.3M12 R14 T66 L68M12-W88 HydrophobicContact CB-CB 4.23Å; M12-W88 WeakPolarHBondContact O-CA 3.2Å; M12-W88 WeakPolarHBondContact O-CB 3.48Å; R14-W88 HydrophobicContact CB-CE3 4.35Å; T66-W88 VanDerWaalsContact CB-CD1 3.46Å; T66-W88 PolarHBondContact N-O 3.4Å; T66-W88 VanDerWaalsContact O-CD1 3.3Å; T66-W88 PolarHBondContact O-N 2.91Å; L68-W88 HydrophobicContact CD1-CB 3.85Å; L68-W88 HydrophobicContact CD1-CG 4.09Å; L68-W88 HydrophobicContact CD2-CG 4.02Å; L68-W88 HydrophobicContact CG-CB 4.22Å; L68-W88 VanDerWaalsContact CG-CD1 3.45Å; L68-W88 HydrophobicContact CG-CG 4.08Å
89T98.1Very high94.7Very high3 Ų347.9 Ų47.92%0.01829%0.288CS..EExtended strand (participates in β ladder)trans-149.3147.9173.5-1710000110.4V11 M12 V13 R14 C62 S64 L65 D91 I92V11-T89 HydrophobicContact CG1-CG2 4.01Å; M12-T89 PolarHBondContact O-N 3.5Å; M12-T89 VanDerWaalsContact O-N 3.09Å; V13-T89 HydrophobicContact CG2-CG2 4.31Å; R14-T89 PolarHBondContact N-O 3.28Å; C62-T89 HydrophobicContact CB-CG2 3.89Å; S64-T89 WeakPolarHBondContact O-CB 2.97Å; S64-T89 PolarHBondContact O-OG1 2.91Å; L65-T89 HydrophobicContact CD2-CG2 4.43Å; T89-D91 PolarHBondContact OG1-N 2.69Å; T89-I92 HydrophobicContact CG2-CG2 3.89Å
90S96.7Very high94.2Very high69 Ų6950.9 Ų50.948%0.48330%0.3SS..  trans-121.6-7.3166.557.70000112.4I92S90-I92 PolarHBondContact O-N 3.04Å
91D96.6Very high93.6Very high84 Ų8451 Ų5145%0.44930%0.304SS..  trans-96.189178.2-172-1.1000109C62 S63 T89C62-D91 WeakPolarHBondContact CA-O 3.44Å; C62-D91 VanDerWaalsContact CB-O 3.32Å; C62-D91 WeakPolarHBondContact CB-O 3.3Å; S63-D91 WeakPolarHBondContact CB-OD2 3.42Å; S63-D91 PolarHBondContact N-O 2.98Å; S63-D91 PolarHBondContact OG-OD2 2.87Å; T89-D91 PolarHBondContact OG1-N 2.69Å
92I96.4Very high93.1Very high42 Ų4248.2 Ų48.222%0.21529%0.29CS..EExtended strand (participates in β ladder)trans-120.1152.7-176.160.2162.5000111.4V13 L15 L60 K61 C62 T89 S90V13-I92 HydrophobicContact CG1-CD1 4.04Å; V13-I92 HydrophobicContact CG1-CG2 4.05Å; L15-I92 HydrophobicContact CD2-CD1 3.33Å; L15-I92 HydrophobicContact CD2-CG1 4.39Å; L60-I92 HydrophobicContact CD1-CD1 3.8Å; L60-I92 HydrophobicContact CD2-CD1 4.11Å; K61-I92 CarbonylContact O-C 3.51Å; K61-I92 WeakPolarHBondContact O-CA 3.37Å; C62-I92 HydrophobicContact CB-CG2 4.33Å; T89-I92 HydrophobicContact CG2-CG2 3.89Å; S90-I92 PolarHBondContact O-N 3.04Å
93S97Very high92.7Very high69 Ų6950.9 Ų50.948%0.48330%0.303SS..EExtended strand (participates in β ladder)trans-132.9155.2169.655.70000110.6K61K61-S93 PolarHBondContact N-O 3.01Å; K61-S93 PolarHBondContact O-N 3.5Å
94G94.3Very high92.2Very high58 Ų5851.4 Ų51.460%0.59831%0.305SS*.SBendtrans97.1176.1-172.100000112.3
95T92.1Very high91.4Very high122 Ų12252.1 Ų52.175%0.74831%0.309SS*.  trans-107129.9175.4-56.70000108.1S97T95-S97 PolarHBondContact O-N 3.17Å
96P90.7Very high90.1Very high35 Ų3555.3 Ų55.323%0.22732%0.324CS..  trans-56.5126.6175.1-20.629.8000110.9L20 C58 L60 L104L20-P96 HydrophobicContact CD1-CB 4.49Å; L20-P96 HydrophobicContact CD2-CB 4.01Å; L20-P96 HydrophobicContact CD2-CG 4.12Å; C58-P96 WeakPolarHBondContact O-CA 3.46Å; L60-P96 HydrophobicContact CD1-CG 4.23Å; L60-P96 HydrophobicContact CD2-CG 4.07Å; L60-P96 HydrophobicContact CG-CG 4.41Å; P96-L104 HydrophobicContact CB-CD1 3.6Å
97S90.1Very high88.6Confident61 Ų6160.7 Ų60.743%0.42735%0.352SS..  trans-125.7142.5177.861.70000111.1C58 T95 L104C58-S97 VanDerWaalsContact CA-O 3.31Å; C58-S97 WeakPolarHBondContact CA-O 3.46Å; C58-S97 PolarHBondContact O-N 2.85Å; T95-S97 PolarHBondContact O-N 3.17Å; S97-L104 VanDerWaalsContact C-CD1 3.49Å; S97-L104 WeakPolarHBondContact O-CD1 3.19Å
98E87.9Confident86.8Confident100 Ų10066.5 Ų66.547%0.46737%0.374SS..  trans-65.1148171.5-71.9-168-150.300112K25 H103 L104K25-E98 IonicContact NZ-OE2 2.65Å; K25-E98 PolarHBondContact NZ-OE2 3.02Å; E98-H103 VanDerWaalsContact CD-ND1 3.34Å; E98-H103 IonicContact OE1-CE1 3.39Å; E98-H103 PolarHBondContact OE1-CE1 2.82Å; E98-H103 IonicContact OE1-CG 3.73Å; E98-H103 IonicContact OE1-ND1 2.66Å; E98-H103 PolarHBondContact OE1-ND1 3.21Å; E98-H103 IonicContact OE2-ND1 3.57Å; E98-L104 HydrophobicContact CG-CB 4.46Å; E98-L104 HydrophobicContact CG-CG 4.18Å
99S86Confident84.6Confident28 Ų2872 Ų7220%0.19639%0.394CS..BIsolated β-bridgetrans-114.4168.2168.459.50000110.1K25 E57 G101 K102K25-S99 PolarHBondContact NZ-O 3.2Å; K25-S99 VanDerWaalsContact NZ-O 3.15Å; E57-S99 WeakPolarHBondContact O-CB 3.03Å; E57-S99 PolarHBondContact O-OG 2.9Å; S99-G101 PolarHBondContact O-N 2.82Å; S99-K102 PolarHBondContact N-O 2.92Å; S99-K102 PolarHBondContact O-N 2.66Å; S99-K102 VanDerWaalsContact O-N 3.17Å
100D81.3Confident82.5Confident147 Ų14775.8 Ų75.879%0.78642%0.421SS*.THydrogen-bonded Turntrans-55.4-23.7172.7-70.5-13.7000112.5
101G79.6Confident80.1Confident19 Ų1982.4 Ų82.420%0.19646%0.459CS..THydrogen-bonded Turntrans-85.1-29.9-179.400000115.2K25 S99K25-G101 WeakPolarHBondContact CB-O 3.48Å; K25-G101 PolarHBondContact N-O 3.41Å; S99-G101 PolarHBondContact O-N 2.82Å
102K85.1Confident79.2Confident6 Ų682.4 Ų82.43%0.02646%0.459CS..EExtended strand (participates in β ladder)trans-143.8144.1-167.2-65.8-177.4-179.1175.60114.1L23 K25 G35 F36 E57 S99L23-K102 VanDerWaalsContact O-CA 3.25Å; L23-K102 WeakPolarHBondContact O-CA 3.42Å; K25-K102 VanDerWaalsContact CE-C 3.49Å; K25-K102 PolarHBondContact NZ-O 3.1Å; K25-K102 VanDerWaalsContact NZ-O 3.08Å; G35-K102 PolarHBondContact O-NZ 3.15Å; F36-K102 HydrophobicContact CD1-CD 4.33Å; F36-K102 HydrophobicContact CE1-CD 4.37Å; E57-K102 WeakPolarHBondContact OE1-CE 3.29Å; E57-K102 IonicContact OE1-NZ 2.91Å; E57-K102 PolarHBondContact OE1-NZ 3.03Å; E57-K102 IonicContact OE2-NZ 2.61Å; E57-K102 PolarHBondContact OE2-NZ 3.36Å; S99-K102 PolarHBondContact N-O 2.92Å; S99-K102 PolarHBondContact O-N 2.66Å; S99-K102 VanDerWaalsContact O-N 3.17Å
103H87.1Confident78.3Confident77 Ų7784.5 Ų84.536%0.35647%0.472SS..EExtended strand (participates in β ladder)trans-100.3136166.2169.372.4000108.9G22 L23 W33 E98G22-H103 CarbonylContact C-O 3.5Å; G22-H103 WeakPolarHBondContact CA-O 3.13Å; L23-H103 HydrophobicContact CB-CB 4.22Å; L23-H103 PolarHBondContact N-O 3.24Å; L23-H103 PolarHBondContact O-N 3.1Å; L23-H103 VanDerWaalsContact O-N 3.1Å; W33-H103 AromaticContact CH2-CD2 3.75Å; W33-H103 VanDerWaalsContact CZ3-O 3.28Å; W33-H103 WeakPolarHBondContact CZ3-O 3.26Å; E98-H103 VanDerWaalsContact CD-ND1 3.34Å; E98-H103 IonicContact OE1-CE1 3.39Å; E98-H103 PolarHBondContact OE1-CE1 2.82Å; E98-H103 IonicContact OE1-CG 3.73Å; E98-H103 IonicContact OE1-ND1 2.66Å; E98-H103 PolarHBondContact OE1-ND1 3.21Å; E98-H103 IonicContact OE2-ND1 3.57Å
104L85.2Confident77.3Confident24 Ų2485.3 Ų85.313%0.12647%0.472CS..EExtended strand (participates in β ladder)trans-93.8139.1-172.8-63.2-174.5000112L20 F36 C58 P96 S97 E98L20-L104 HydrophobicContact CD1-CB 4.35Å; F36-L104 HydrophobicContact CE1-CD2 3.72Å; F36-L104 HydrophobicContact CZ-CD2 3.74Å; C58-L104 HydrophobicContact CB-CD1 4.31Å; C58-L104 HydrophobicContact CB-CD2 4.06Å; P96-L104 HydrophobicContact CB-CD1 3.6Å; S97-L104 VanDerWaalsContact C-CD1 3.49Å; S97-L104 WeakPolarHBondContact O-CD1 3.19Å; E98-L104 HydrophobicContact CG-CB 4.46Å; E98-L104 HydrophobicContact CG-CG 4.18Å
105D83Confident76.3Confident35 Ų3586.9 Ų86.919%0.18746%0.464CS..EExtended strand (participates in β ladder)trans-133131169.3179.122.6000110L21 W33 N107L21-D105 PolarHBondContact N-O 2.73Å; L21-D105 PolarHBondContact O-N 2.82Å; L21-D105 VanDerWaalsContact O-N 3.08Å; W33-D105 HydrophobicContact CE3-CB 4.08Å; W33-D105 HydrophobicContact CH2-CB 3.1Å; W33-D105 HydrophobicContact CZ2-CB 3.78Å; W33-D105 HydrophobicContact CZ3-CB 3.27Å; D105-N107 WeakPolarHBondContact OD1-CB 3.2Å; D105-N107 PolarHBondContact OD1-N 2.9Å
106Q70.9Confident75.3Confident86 Ų8684.8 Ų84.840%0.40245%0.446SS..EExtended strand (participates in β ladder)trans-102.8-9.5179.5-66.117826.600111.9L15 Q18 L20 R108L15-Q106 HydrophobicContact CD1-CG 4.19Å; Q18-Q106 WeakPolarHBondContact CB-O 3.32Å; Q18-Q106 WeakPolarHBondContact CG-O 3.34Å; Q18-Q106 PolarHBondContact NE2-O 3.39Å; Q18-Q106 PolarHBondContact OE1-O 3.41Å; Q18-Q106 VanDerWaalsContact OE1-O 3.09Å; L20-Q106 HydrophobicContact CD1-CG 3.59Å; Q106-R108 VanDerWaalsContact C-N 3.29Å; Q106-R108 PolarHBondContact O-N 3.06Å; Q106-R108 VanDerWaalsContact O-N 3.16Å
107N67.3Low74.3Confident129 Ų12988.1 Ų88.169%0.6946%0.461SS*.EExtended strand (participates in β ladder)trans-85.516.5-167.1-71-38.8000115.5D105 R109D105-N107 WeakPolarHBondContact OD1-CB 3.2Å; D105-N107 PolarHBondContact OD1-N 2.9Å; N107-R109 PolarHBondContact O-N 2.98Å
108R61Low73.2Confident127 Ų12790 Ų9048%0.47946%0.463SS..EExtended strand (participates in β ladder)trans-92.9102.2178.6-67.9-90.6-173.4-179.7-0.6110.3Q18 V19 L21 Q106Q18-R108 WeakPolarHBondContact CA-O 3.23Å; V19-R108 PolarHBondContact N-O 2.92Å; L21-R108 HydrophobicContact CD1-CG 4.18Å; Q106-R108 VanDerWaalsContact C-N 3.29Å; Q106-R108 PolarHBondContact O-N 3.06Å; Q106-R108 VanDerWaalsContact O-N 3.16Å
109R49.5Very low72Confident191 Ų19189.2 Ų89.272%0.72146%0.463SS*.EExtended strand (participates in β ladder)trans-71.2133.8166.8-66-175-178.2-178.4-0.8109.6N107 T111N107-R109 PolarHBondContact O-N 2.98Å; R109-T111 PolarHBondContact O-N 2.95Å
110S54.7Low70.9Confident83 Ų8394.3 Ų94.358%0.5849%0.485SS*.  trans-69.3109.2161.448.50000107.9E17E17-S110 PolarHBondContact O-N 3.41Å
111T45.9Very low69.9Low208 Ų20889.5 Ų89.5100%1.27646%0.458SS*.  trans-69.4016751.30000110.7R109R109-T111 PolarHBondContact O-N 2.95Å

Retrieved 111 of 111 residues in 82.1 ms (Link to these results)

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