A0A087X788_POEFO Loading...

Molybdopterin synthase catalytic subunit

Catalytic subunit of the molybdopterin synthase complex, a complex that catalyzes the conversion of precursor Z into molybdopterin. Acts by mediating the incorporation of 2 sulfur atoms from thiocarboxylated MOCS2A into precursor Z to generate a dithiolene group.

AlphaFold DB , UniProt , Accession A0A087X788, Species POEFO (Poecilia formosa, Amazon molly), Gene MOCS2, Length 157 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
1M51.5Low88.5Confident244 Ų24485.2 Ų85.2100%1.20245%0.45SS*.  01400-77172.3-174.800108E3M1-E3 PolarHBondContact O-N 3.47Å
2A71Confident89.2Confident87 Ų8779.9 Ų79.972%0.71943%0.425SS*.PPolyproline II helixtrans-66.3126.9177.400000109.5P4A2-P4 WeakPolarHBondContact O-CD 3.47Å
3E82.3Confident89.8Confident56 Ų5686.5 Ų86.526%0.26244%0.44SS..PPolyproline II helixtrans-61.1121.6173.3179.4178.4-157.700109.1M1 R6 S27 R29 H82M1-E3 PolarHBondContact O-N 3.47Å; E3-R6 IonicContact OE1-CZ 2.75Å; E3-R6 IonicContact OE1-NH2 2.83Å; E3-R6 PolarHBondContact OE1-NH2 3.18Å; E3-R6 VanDerWaalsContact OE1-NH2 3.13Å; E3-S27 WeakPolarHBondContact OE2-CB 3.05Å; E3-S27 PolarHBondContact OE2-OG 3.02Å; E3-R29 PolarHBondContact O-NH1 2.82Å; E3-H82 VanDerWaalsContact CD-NE2 3.29Å; E3-H82 IonicContact OE1-CE1 3.71Å; E3-H82 IonicContact OE1-NE2 2.93Å; E3-H82 PolarHBondContact OE1-NE2 2.91Å; E3-H82 IonicContact OE2-NE2 2.69Å
4P89.5Confident90.3Very high90 Ų9088.6 Ų88.658%0.58445%0.453SS*.PPolyproline II helixtrans-72149.6-179.929.5-33.9000110.7A2 H82A2-P4 WeakPolarHBondContact O-CD 3.47Å; P4-H82 PolarHBondContact O-CE1 3.27Å
5P94.1Very high90.8Very high74 Ų7494.4 Ų94.448%0.48147%0.467SS..PPolyproline II helixtrans-55.4148.1169.8-21.732.6000111.6R74 L81P5-R74 VanDerWaalsContact CB-CZ 3.48Å; P5-L81 VanDerWaalsContact CA-O 3.31Å; P5-L81 WeakPolarHBondContact CA-O 3.21Å; P5-L81 VanDerWaalsContact CB-O 3.31Å; P5-L81 WeakPolarHBondContact CB-O 3.35Å
6R96.1Very high91.2Very high98 Ų9890 Ų9037%0.3745%0.446SS..EExtended strand (participates in β ladder)trans-129.1136.3178.5-66.5178.9-76.8170.6-4.9109.2E3 S26 R74 H82 I83E3-R6 IonicContact OE1-CZ 2.75Å; E3-R6 IonicContact OE1-NH2 2.83Å; E3-R6 PolarHBondContact OE1-NH2 3.18Å; E3-R6 VanDerWaalsContact OE1-NH2 3.13Å; R6-S26 PolarHBondContact NH2-O 3.44Å; R6-R74 PolarHBondContact O-NH2 2.88Å; R6-H82 WeakPolarHBondContact CB-ND1 3.24Å; R6-H82 PolarHBondContact N-ND1 3.39Å; R6-H82 VanDerWaalsContact N-ND1 3.17Å; R6-H82 PolarHBondContact NE-CE1 3.06Å; R6-H82 PolarHBondContact NE-ND1 2.69Å; R6-H82 PolarHBondContact NH2-CD2 3.07Å; R6-H82 PolarHBondContact NH2-NE2 3.4Å; R6-H82 VanDerWaalsContact NH2-NE2 3.14Å; R6-H82 WeakPolarHBondContact O-CA 3.39Å; R6-I83 PolarHBondContact O-N 2.93Å
7D98.1Very high91.6Very high68 Ų6887.6 Ų87.636%0.36444%0.44SS..EExtended strand (participates in β ladder)trans-119.9120173.6-65.9-35.4000108.4F9 R74 I83D7-F9 HydrophobicContact CB-CE1 4.29Å; D7-F9 HydrophobicContact CB-CE2 4.01Å; D7-F9 HydrophobicContact CB-CZ 3.71Å; D7-R74 IonicContact OD1-CZ 3.16Å; D7-R74 IonicContact OD1-NH1 3.75Å; D7-R74 PolarHBondContact OD1-NH1 2.88Å; D7-R74 IonicContact OD1-NH2 2.69Å; D7-R74 PolarHBondContact OD1-NH2 2.88Å; D7-R74 IonicContact OD2-CZ 3.31Å; D7-R74 IonicContact OD2-NH1 3.98Å; D7-R74 PolarHBondContact OD2-NH1 2.88Å; D7-R74 IonicContact OD2-NH2 2.78Å; D7-I83 WeakPolarHBondContact CA-O 2.81Å
8I98.2Very high92Very high54 Ų5485.8 Ų85.828%0.27743%0.434SS..EExtended strand (participates in β ladder)trans-122.5112.8-178.9-62.7171000108.3I83 C84 I85I8-I83 PolarHBondContact N-O 3.01Å; I8-C84 HydrophobicContact CB-CB 4.33Å; I8-C84 CarbonylContact O-C 3.59Å; I8-C84 VanDerWaalsContact O-CA 3.27Å; I8-C84 WeakPolarHBondContact O-CA 3.35Å; I8-I85 PolarHBondContact O-N 3.13Å
9F97.9Very high92.3Very high35 Ų3587.3 Ų87.315%0.15444%0.439CS..EExtended strand (participates in β ladder)trans-119.6129.2179.7-52.9-40.6000110.3D7 L66 A70 I83 I85D7-F9 HydrophobicContact CB-CE1 4.29Å; D7-F9 HydrophobicContact CB-CE2 4.01Å; D7-F9 HydrophobicContact CB-CZ 3.71Å; F9-L66 HydrophobicContact CB-CD1 3.75Å; F9-L66 HydrophobicContact CD1-CB 3.99Å; F9-L66 HydrophobicContact CD1-CD1 4.1Å; F9-L66 HydrophobicContact CD2-CB 3.64Å; F9-L66 HydrophobicContact CD2-CD1 4.42Å; F9-L66 HydrophobicContact CE1-CB 4.08Å; F9-L66 HydrophobicContact CE2-CB 3.75Å; F9-L66 HydrophobicContact CG-CB 3.77Å; F9-L66 HydrophobicContact CG-CD1 3.83Å; F9-L66 HydrophobicContact CG-CG 4.43Å; F9-L66 HydrophobicContact CZ-CB 3.96Å; F9-L66 VanDerWaalsContact CZ-O 3.3Å; F9-L66 WeakPolarHBondContact CZ-O 2.81Å; F9-A70 HydrophobicContact CZ-CB 3.81Å; F9-I83 HydrophobicContact CE1-CG2 4.42Å; F9-I85 WeakPolarHBondContact CA-O 3.24Å; F9-I85 HydrophobicContact CD1-CB 3.92Å; F9-I85 HydrophobicContact CD1-CD1 4.22Å; F9-I85 HydrophobicContact CD1-CG1 4.16Å; F9-I85 HydrophobicContact CE1-CB 4.4Å; F9-I85 HydrophobicContact CE1-CD1 3.89Å; F9-I85 HydrophobicContact CE1-CG1 4.13Å
10R97.8Very high92.6Very high104 Ų10486.2 Ų86.239%0.39243%0.433SS..EExtended strand (participates in β ladder)trans-136.1129.4177.6-167.3-177.4-661636.2111.1E20 I85 H86 H87R10-E20 IonicContact CZ-OE1 3.55Å; R10-E20 IonicContact NH1-OE1 3.17Å; R10-E20 PolarHBondContact NH1-OE1 2.83Å; R10-E20 IonicContact NH1-OE2 2.97Å; R10-E20 PolarHBondContact NH1-OE2 3.15Å; R10-E20 IonicContact NH2-OE1 3.65Å; R10-E20 PolarHBondContact NH2-OE1 3.31Å; R10-I85 PolarHBondContact N-O 3.12Å; R10-H86 WeakPolarHBondContact CB-CD2 3.39Å; R10-H86 CarbonylContact O-C 3.54Å; R10-H86 WeakPolarHBondContact O-CA 3.27Å; R10-H87 PolarHBondContact O-N 3.01Å
11L97.6Very high92.9Very high27 Ų2782.1 Ų82.114%0.14141%0.412CS..EExtended strand (participates in β ladder)trans-100.4125.3160.6-56.8-179.4000106.9E59 V62 H87 L89L11-E59 HydrophobicContact CD1-CB 3.71Å; L11-E59 HydrophobicContact CD1-CG 3.66Å; L11-V62 HydrophobicContact CD1-CB 4.11Å; L11-V62 HydrophobicContact CD1-CG1 4.05Å; L11-V62 HydrophobicContact CD2-CG1 4.04Å; L11-H87 WeakPolarHBondContact CA-O 3.22Å; L11-H87 HydrophobicContact CD2-CB 3.8Å; L11-L89 HydrophobicContact CB-CD1 4.03Å; L11-L89 HydrophobicContact CB-CG 4.37Å; L11-L89 HydrophobicContact CD1-CD1 4.37Å
12S96.3Very high95.1Very high22 Ų2272 Ų7215%0.15436%0.364CS..EExtended strand (participates in β ladder)trans-133.4151.8-176.8-175.50000110.6D14 H87 R88 L89S12-D14 PolarHBondContact OG-N 3.41Å; S12-H87 PolarHBondContact N-O 2.92Å; S12-R88 CarbonylContact O-C 3.59Å; S12-R88 VanDerWaalsContact O-CA 3.23Å; S12-R88 WeakPolarHBondContact O-CA 3.39Å; S12-L89 PolarHBondContact O-N 3.05Å
13R97.1Very high96.4Very high165 Ų16572.3 Ų72.362%0.62335%0.354SS*.SBendtrans-93.6-10.4167.3-66.1177.9-178.8-86.5-3.2112.2L89R13-L89 HydrophobicContact CG-CB 4.43Å
14D97.2Very high97.2Very high117 Ų11770.7 Ų70.763%0.62635%0.349SS*.SBendtrans-86.5171.5178-59.9-43.4000112.2S12 R88S12-D14 PolarHBondContact OG-N 3.41Å; D14-R88 VanDerWaalsContact O-CD 3.27Å; D14-R88 WeakPolarHBondContact O-CD 3.41Å; D14-R88 WeakPolarHBondContact O-CG 3.3Å
15W97Very high97.6Very high175 Ų17566.5 Ų66.566%0.66332%0.321SS*.PPolyproline II helixtrans-62.1143.3175.4-66.774.9000111.7E96W15-E96 HydrophobicContact CE3-CG 4.37Å; W15-E96 HydrophobicContact CH2-CG 3.66Å; W15-E96 WeakPolarHBondContact CH2-OE1 3.38Å; W15-E96 VanDerWaalsContact CZ2-OE1 3.24Å; W15-E96 WeakPolarHBondContact CZ2-OE1 3.5Å; W15-E96 HydrophobicContact CZ3-CB 4.27Å; W15-E96 VanDerWaalsContact CZ3-CD 3.45Å; W15-E96 HydrophobicContact CZ3-CG 3.5Å
16L97.9Very high97.8Very high24 Ų2465.5 Ų65.513%0.12632%0.316CS..PPolyproline II helixtrans-89.1126.1178.3-54.4-174.2000110.2H86 R88 V100L16-H86 HydrophobicContact CD1-CB 4.44Å; L16-H86 HydrophobicContact CD2-CB 4.09Å; L16-R88 HydrophobicContact CD1-CB 4.15Å; L16-R88 HydrophobicContact CD2-CB 4.17Å; L16-R88 HydrophobicContact CG-CB 4.06Å; L16-V100 HydrophobicContact CB-CG2 3.8Å; L16-V100 HydrophobicContact CD1-CB 4.44Å; L16-V100 HydrophobicContact CD1-CG2 3.93Å
17S97.9Very high97.8Very high50 Ų5061.8 Ų61.835%0.3531%0.305SS..PPolyproline II helixtrans-88.2117.7171.2175.70000110.3Q19 E20 V21S17-Q19 VanDerWaalsContact C-N 3.29Å; S17-E20 PolarHBondContact O-N 2.84Å; S17-E20 PolarHBondContact OG-N 2.82Å; S17-E20 VanDerWaalsContact OG-N 3.15Å; S17-V21 PolarHBondContact O-N 3.03Å
18V98.2Very high97.8Very high54 Ų5464.7 Ų64.733%0.32733%0.331SS..Hα-helixtrans-63.3-40.6173.7177.40000110.6E20 V21 V22 V35 I37 V100V18-E20 PolarHBondContact O-N 2.74Å; V18-V21 PolarHBondContact O-N 3.38Å; V18-V22 HydrophobicContact CG1-CG2 4.35Å; V18-V22 WeakPolarHBondContact O-CG2 3.32Å; V18-V22 PolarHBondContact O-N 2.86Å; V18-V35 HydrophobicContact CG1-CG1 4.37Å; V18-I37 HydrophobicContact CG1-CD1 4.13Å; V18-I37 HydrophobicContact CG2-CD1 3.69Å; V18-I37 HydrophobicContact CG2-CG1 4.19Å; V18-V100 HydrophobicContact CG2-CG1 4.3Å; V18-V100 HydrophobicContact CG2-CG2 4.24Å
19Q98.4Very high97.7Very high114 Ų11468.2 Ų68.253%0.53334%0.34SS..Hα-helixtrans-63.5-42.6-179.8-169.160.950.500111.5S17 V21 V22 D23S17-Q19 VanDerWaalsContact C-N 3.29Å; Q19-V21 VanDerWaalsContact C-N 3.28Å; Q19-V21 PolarHBondContact O-N 3.13Å; Q19-V22 PolarHBondContact O-N 2.98Å; Q19-D23 PolarHBondContact NE2-OD1 2.86Å; Q19-D23 WeakPolarHBondContact O-CB 3.25Å; Q19-D23 PolarHBondContact O-N 2.84Å
20E98.3Very high97.7Very high66 Ų6667.6 Ų67.631%0.30834%0.34SS..Hα-helixtrans-58.9-41177-174.7-172.8178.800111.7R10 S17 V18 S24 H86R10-E20 IonicContact CZ-OE1 3.55Å; R10-E20 IonicContact NH1-OE1 3.17Å; R10-E20 PolarHBondContact NH1-OE1 2.83Å; R10-E20 IonicContact NH1-OE2 2.97Å; R10-E20 PolarHBondContact NH1-OE2 3.15Å; R10-E20 IonicContact NH2-OE1 3.65Å; R10-E20 PolarHBondContact NH2-OE1 3.31Å; S17-E20 PolarHBondContact O-N 2.84Å; S17-E20 PolarHBondContact OG-N 2.82Å; S17-E20 VanDerWaalsContact OG-N 3.15Å; V18-E20 PolarHBondContact O-N 2.74Å; E20-S24 VanDerWaalsContact O-CB 3.27Å; E20-S24 WeakPolarHBondContact O-CB 3.27Å; E20-S24 PolarHBondContact O-N 2.76Å; E20-S24 PolarHBondContact O-OG 2.75Å; E20-H86 IonicContact OE1-CE1 3.69Å
21V98.6Very high97.7Very high0 Ų066.1 Ų66.10%036%0.357CS..Hα-helixtrans-68.8-39.3178.5172.40000111.6S17 V18 Q19 C84 H86 V100 A102S17-V21 PolarHBondContact O-N 3.03Å; V18-V21 PolarHBondContact O-N 3.38Å; Q19-V21 VanDerWaalsContact C-N 3.28Å; Q19-V21 PolarHBondContact O-N 3.13Å; V21-C84 HydrophobicContact CG1-CB 4.04Å; V21-H86 HydrophobicContact CG2-CB 4.05Å; V21-H86 WeakPolarHBondContact CG2-ND1 3.43Å; V21-V100 HydrophobicContact CB-CG1 3.86Å; V21-V100 HydrophobicContact CG1-CG1 3.83Å; V21-V100 HydrophobicContact CG2-CB 4.14Å; V21-V100 HydrophobicContact CG2-CG1 3.91Å; V21-A102 HydrophobicContact CG1-CB 3.56Å
22V98.6Very high97.7Very high31 Ų3165.6 Ų65.619%0.18836%0.357CS..Hα-helixtrans-66.6-45.3175.5170.20000111.5V18 Q19 S24 V25 S26 V35V18-V22 HydrophobicContact CG1-CG2 4.35Å; V18-V22 WeakPolarHBondContact O-CG2 3.32Å; V18-V22 PolarHBondContact O-N 2.86Å; Q19-V22 PolarHBondContact O-N 2.98Å; V22-S24 VanDerWaalsContact C-N 3.26Å; V22-S24 PolarHBondContact O-N 3.08Å; V22-V25 WeakPolarHBondContact O-CG2 3.33Å; V22-V25 PolarHBondContact O-N 2.78Å; V22-S26 PolarHBondContact O-N 2.85Å; V22-S26 VanDerWaalsContact O-N 3.13Å; V22-S26 PolarHBondContact O-OG 2.9Å; V22-V35 HydrophobicContact CG2-CG2 3.73Å
23D98.4Very high97.8Very high94 Ų9467.1 Ų67.150%0.50337%0.366SS..Hα-helixtrans-62.1-39178.7-67.5-18.2000110.9Q19 V25 S26Q19-D23 PolarHBondContact NE2-OD1 2.86Å; Q19-D23 WeakPolarHBondContact O-CB 3.25Å; Q19-D23 PolarHBondContact O-N 2.84Å; D23-V25 PolarHBondContact O-N 2.69Å; D23-S26 PolarHBondContact O-N 3Å
24S98.3Very high97.9Very high23 Ų2360 Ų6016%0.16134%0.341CS..Hα-helixtrans-60.3-26.8179-68.50000114E20 V22E20-S24 VanDerWaalsContact O-CB 3.27Å; E20-S24 WeakPolarHBondContact O-CB 3.27Å; E20-S24 PolarHBondContact O-N 2.76Å; E20-S24 PolarHBondContact O-OG 2.75Å; V22-S24 VanDerWaalsContact C-N 3.26Å; V22-S24 PolarHBondContact O-N 3.08Å
25V98.4Very high97.9Very high1 Ų157.1 Ų57.11%0.00633%0.327CS..Hα-helixtrans-108.6-3-179.3-57.70000114.1V22 D23 V33 H82 C84 A102 S104V22-V25 WeakPolarHBondContact O-CG2 3.33Å; V22-V25 PolarHBondContact O-N 2.78Å; D23-V25 PolarHBondContact O-N 2.69Å; V25-V33 HydrophobicContact CG2-CG1 3.59Å; V25-V33 HydrophobicContact CG2-CG2 4.22Å; V25-H82 HydrophobicContact CB-CB 3.74Å; V25-H82 HydrophobicContact CG1-CB 3.91Å; V25-H82 PolarHBondContact O-CD2 2.82Å; V25-C84 HydrophobicContact CG1-CB 3.44Å; V25-C84 VanDerWaalsContact CG1-CB 3.44Å; V25-A102 HydrophobicContact CG1-CB 4.29Å; V25-A102 HydrophobicContact CG2-CB 3.63Å; V25-S104 WeakPolarHBondContact O-CB 3.12Å; V25-S104 PolarHBondContact O-OG 3.09Å
26S97.3Very high98Very high53 Ų5351.6 Ų51.637%0.37131%0.308SS..  trans-66.3138.9-179.8-700000111.4R6 V22 D23R6-S26 PolarHBondContact NH2-O 3.44Å; V22-S26 PolarHBondContact O-N 2.85Å; V22-S26 VanDerWaalsContact O-N 3.13Å; V22-S26 PolarHBondContact O-OG 2.9Å; D23-S26 PolarHBondContact O-N 3Å
27S97.3Very high98.1Very high20 Ų2054.4 Ų54.414%0.1432%0.323CS..  trans-154.7144.1179.1167.30000110.2E3 R29 C30 L81E3-S27 WeakPolarHBondContact OE2-CB 3.05Å; E3-S27 PolarHBondContact OE2-OG 3.02Å; S27-R29 PolarHBondContact O-N 2.91Å; S27-R29 VanDerWaalsContact O-N 3.12Å; S27-R29 WeakPolarHBondContact OG-CB 2.87Å; S27-R29 PolarHBondContact OG-N 2.74Å; S27-C30 PolarHBondContact O-N 3.31Å; S27-C30 VanDerWaalsContact O-N 3.13Å; S27-L81 WeakPolarHBondContact OG-CD2 2.95Å
28S96.7Very high98.1Very high129 Ų12952.6 Ų52.690%0.90231%0.311SS*.THydrogen-bonded Turntrans-66.1-8.3173.164.60000113.5
29R96.3Very high98Very high128 Ų12852.6 Ų52.648%0.48332%0.317SS..THydrogen-bonded Turntrans-93.8-8.9176.9-59.3176.763.2-159.9-2.9113E3 S27 L81E3-R29 PolarHBondContact O-NH1 2.82Å; S27-R29 PolarHBondContact O-N 2.91Å; S27-R29 VanDerWaalsContact O-N 3.12Å; S27-R29 WeakPolarHBondContact OG-CB 2.87Å; S27-R29 PolarHBondContact OG-N 2.74Å; R29-L81 HydrophobicContact CB-CD2 4.06Å
30C97.6Very high98Very high22 Ų2247.5 Ų47.515%0.14929%0.294CS..  trans-113121.1-175.7-66.40000110.2S27 A32 S105S27-C30 PolarHBondContact O-N 3.31Å; S27-C30 VanDerWaalsContact O-N 3.13Å; C30-A32 VanDerWaalsContact C-N 3.3Å; C30-S105 CarbonylContact C-O 3.58Å; C30-S105 WeakPolarHBondContact CA-O 3.32Å; C30-S105 WeakPolarHBondContact CB-O 3.43Å
31G97.5Very high97.9Very high73 Ų7352.5 Ų52.575%0.75331%0.31SS*.SBendtrans-84-5.9173.200000113.5S105 P106G31-S105 PolarHBondContact N-O 2.86Å; G31-P106 WeakPolarHBondContact CA-O 3.35Å; G31-P106 PolarHBondContact N-O 2.82Å; G31-P106 VanDerWaalsContact N-O 3.15Å
32A98.1Very high97.7Very high17 Ų1757.6 Ų57.614%0.1433%0.334CS..EExtended strand (participates in β ladder)trans-142.7145.2-178.500000112.3C30 S104 S105 R108C30-A32 VanDerWaalsContact C-N 3.3Å; A32-S104 WeakPolarHBondContact O-CA 3.48Å; A32-S105 PolarHBondContact N-O 2.92Å; A32-S105 VanDerWaalsContact N-O 3.13Å; A32-S105 PolarHBondContact O-N 3.48Å; A32-R108 HydrophobicContact CB-CB 3.96Å
33V98.7Very high97.5Very high54 Ų5458.9 Ų58.933%0.32734%0.339SS..EExtended strand (participates in β ladder)trans-126.5119.5165.9177.40000107.3V25 V35 A102 I103V25-V33 HydrophobicContact CG2-CG1 3.59Å; V25-V33 HydrophobicContact CG2-CG2 4.22Å; V33-V35 HydrophobicContact CG1-CG2 3.88Å; V33-A102 HydrophobicContact CG1-CB 4.07Å; V33-I103 WeakPolarHBondContact CA-O 3.26Å
34S98.8Very high97.3Very high14 Ų1461.9 Ų61.910%0.09835%0.351CS..EExtended strand (participates in β ladder)trans-97.5125.8174.7-710000109.1A102 I103 G111 Q112S34-A102 CarbonylContact O-C 3.55Å; S34-A102 VanDerWaalsContact O-CA 3.26Å; S34-A102 WeakPolarHBondContact O-CA 3.4Å; S34-I103 PolarHBondContact N-O 3.02Å; S34-I103 PolarHBondContact O-N 3.01Å; S34-G111 VanDerWaalsContact CB-O 3.28Å; S34-G111 WeakPolarHBondContact CB-O 3.38Å; S34-G111 PolarHBondContact OG-O 3.01Å; S34-Q112 PolarHBondContact OG-N 2.93Å
35V98.8Very high96.9Very high57 Ų5762.2 Ų62.235%0.34535%0.352SS..EExtended strand (participates in β ladder)trans-119.8135.2-175.6-172.80000110.1V18 V22 V33 I37 V100 M101 A102V18-V35 HydrophobicContact CG1-CG1 4.37Å; V22-V35 HydrophobicContact CG2-CG2 3.73Å; V33-V35 HydrophobicContact CG1-CG2 3.88Å; V35-I37 HydrophobicContact CG1-CG1 4.15Å; V35-V100 HydrophobicContact CG1-CG1 4.36Å; V35-M101 CarbonylContact C-O 3.5Å; V35-M101 VanDerWaalsContact CA-O 3.3Å; V35-M101 WeakPolarHBondContact CA-O 3.39Å; V35-A102 HydrophobicContact CG2-CB 4.08Å
36F98.7Very high96.5Very high59 Ų5970.2 Ų70.226%0.25939%0.389SS..EExtended strand (participates in β ladder)trans-116.3135167.4172.4-98.5000110.2V99 V100 M101 I115 V119F36-V99 HydrophobicContact CD1-CG1 4.34Å; F36-V99 HydrophobicContact CE1-CG1 3.75Å; F36-V100 WeakPolarHBondContact O-CA 3.27Å; F36-M101 PolarHBondContact N-O 3.11Å; F36-M101 PolarHBondContact O-N 2.74Å; F36-I115 HydrophobicContact CB-CD1 4.22Å; F36-I115 HydrophobicContact CB-CG1 3.75Å; F36-V119 HydrophobicContact CB-CG2 3.85Å; F36-V119 HydrophobicContact CD1-CB 4.44Å; F36-V119 HydrophobicContact CD1-CG1 4.2Å; F36-V119 HydrophobicContact CD1-CG2 3.33Å; F36-V119 HydrophobicContact CD2-CG2 3.95Å; F36-V119 HydrophobicContact CE1-CB 4.46Å; F36-V119 HydrophobicContact CE1-CG1 3.74Å; F36-V119 HydrophobicContact CE1-CG2 3.78Å; F36-V119 HydrophobicContact CE2-CG1 4.18Å; F36-V119 HydrophobicContact CE2-CG2 4.36Å; F36-V119 HydrophobicContact CG-CG2 3.41Å; F36-V119 VanDerWaalsContact CG-CG2 3.41Å; F36-V119 HydrophobicContact CZ-CG1 3.75Å; F36-V119 HydrophobicContact CZ-CG2 4.28Å
37I98.6Very high96.1Very high84 Ų8471 Ų7143%0.43141%0.405SS..EExtended strand (participates in β ladder)trans-123.9111.8175.5-55169.1000107.7V18 V35 A97 V100V18-I37 HydrophobicContact CG1-CD1 4.13Å; V18-I37 HydrophobicContact CG2-CD1 3.69Å; V18-I37 HydrophobicContact CG2-CG1 4.19Å; V35-I37 HydrophobicContact CG1-CG1 4.15Å; I37-A97 HydrophobicContact CG2-CB 3.78Å; I37-V100 HydrophobicContact CG1-CG1 4.45Å; I37-V100 HydrophobicContact CG2-CG2 4.48Å
38G97.9Very high95.9Very high11 Ų1172.6 Ų72.611%0.11341%0.408CS..EExtended strand (participates in β ladder)trans-90105.9172.900000109.8A97 S98 V99G38-A97 CarbonylContact O-C 3.53Å; G38-A97 WeakPolarHBondContact O-CA 3.14Å; G38-S98 PolarHBondContact O-N 2.66Å; G38-S98 PolarHBondContact O-OG 3.48Å; G38-V99 PolarHBondContact N-O 2.82Å; G38-V99 PolarHBondContact O-N 3.37Å
39A97.6Very high95.9Very high55 Ų5569.9 Ų69.946%0.45538%0.38SS..EExtended strand (participates in β ladder)trans-100.1147.7178.200000112.3R41 E96A39-R41 PolarHBondContact O-N 3Å; A39-E96 WeakPolarHBondContact CA-O 3.2Å
40T97.1Very high95.9Very high6 Ų663.9 Ų63.94%0.03736%0.358CS..PPolyproline II helixtrans-70.5127.9173.5-60.50000110.2L53 V92 K93 V94 G95 E96T40-L53 HydrophobicContact CG2-CD1 3.91Å; T40-L53 HydrophobicContact CG2-CG 3.66Å; T40-V92 WeakPolarHBondContact OG1-CG1 3.5Å; T40-K93 WeakPolarHBondContact CB-O 3.37Å; T40-V94 HydrophobicContact CG2-CG2 4.05Å; T40-G95 PolarHBondContact O-N 3.34Å; T40-E96 PolarHBondContact N-O 3.07Å
41R96.6Very high95.9Very high171 Ų17166 Ų6665%0.64537%0.367SS*.PPolyproline II helixtrans-96.7157.2179-60.7-171.2-53.1-109.5-8.3112.1A39 D43A39-R41 PolarHBondContact O-N 3Å; R41-D43 VanDerWaalsContact C-N 3.27Å; R41-D43 VanDerWaalsContact CB-OD1 3.29Å; R41-D43 WeakPolarHBondContact CB-OD1 3.48Å; R41-D43 IonicContact CZ-OD1 2.66Å; R41-D43 IonicContact CZ-OD2 2.74Å; R41-D43 IonicContact NE-OD1 2.73Å; R41-D43 PolarHBondContact NE-OD1 3.18Å; R41-D43 VanDerWaalsContact NE-OD1 3.12Å; R41-D43 IonicContact NE-OD2 3.96Å; R41-D43 PolarHBondContact NE-OD2 2.75Å; R41-D43 IonicContact NH2-OD1 2.96Å; R41-D43 IonicContact NH2-OD2 3.24Å; R41-D43 PolarHBondContact NH2-OD2 3.32Å; R41-D43 PolarHBondContact O-N 3.26Å
42E95.6Very high95.9Very high107 Ų10762.5 Ų62.550%0.533%0.331SS..  trans-88.857.6176.7-157.6176.4-115.600111.3K49 V94E42-K49 HydrophobicContact CG-CD 4.33Å; E42-K49 HydrophobicContact CG-CG 4.05Å; E42-K49 WeakPolarHBondContact OE1-CE 3.41Å; E42-K49 IonicContact OE1-NZ 3.74Å; E42-K49 PolarHBondContact OE1-NZ 2.84Å; E42-K49 WeakPolarHBondContact OE2-CE 3.35Å; E42-K49 IonicContact OE2-NZ 3.6Å; E42-K49 PolarHBondContact OE2-NZ 3.47Å; E42-V94 HydrophobicContact CB-CG1 3.71Å; E42-V94 HydrophobicContact CB-CG2 4.33Å; E42-V94 HydrophobicContact CG-CG1 4.11Å; E42-V94 HydrophobicContact CG-CG2 4.42Å
43D94.1Very high95.8Very high58 Ų5862.5 Ų62.531%0.3133%0.329SS..  trans-69.2147-175.9-65.5-12.3000110.5R41 V50R41-D43 VanDerWaalsContact C-N 3.27Å; R41-D43 VanDerWaalsContact CB-OD1 3.29Å; R41-D43 WeakPolarHBondContact CB-OD1 3.48Å; R41-D43 IonicContact CZ-OD1 2.66Å; R41-D43 IonicContact CZ-OD2 2.74Å; R41-D43 IonicContact NE-OD1 2.73Å; R41-D43 PolarHBondContact NE-OD1 3.18Å; R41-D43 VanDerWaalsContact NE-OD1 3.12Å; R41-D43 IonicContact NE-OD2 3.96Å; R41-D43 PolarHBondContact NE-OD2 2.75Å; R41-D43 IonicContact NH2-OD1 2.96Å; R41-D43 IonicContact NH2-OD2 3.24Å; R41-D43 PolarHBondContact NH2-OD2 3.32Å; R41-D43 PolarHBondContact O-N 3.26Å; D43-V50 HydrophobicContact CB-CG2 4.49Å; D43-V50 WeakPolarHBondContact O-CG2 3.13Å; D43-V50 PolarHBondContact O-N 2.99Å; D43-V50 VanDerWaalsContact O-N 3.08Å
44Q93.3Very high95.8Very high158 Ų15862.5 Ų62.574%0.73833%0.325SS*.EExtended strand (participates in β ladder)trans-101.2126.6171.4-69.7-159.45.900110.6R48Q44-R48 WeakPolarHBondContact CA-O 3.29Å
45V89.4Confident95.7Very high30 Ų3062.9 Ų62.918%0.18233%0.325CS..EExtended strand (participates in β ladder)trans-128.7112.1-178.2-175.70000108.5G47 R48 Y134V45-G47 PolarHBondContact O-N 3.25Å; V45-R48 PolarHBondContact N-O 3.01Å; V45-R48 WeakPolarHBondContact O-CB 3.48Å; V45-R48 PolarHBondContact O-N 3.34Å; V45-Y134 HydrophobicContact CB-CE1 3.95Å; V45-Y134 HydrophobicContact CG2-CE1 4.18Å
46E89.9Confident95.6Very high168 Ų16865 Ų6579%0.78533%0.33SS*.THydrogen-bonded Turntrans52.940.6178.5-58.9169.3173.600112.8R48E46-R48 PolarHBondContact O-N 2.68Å; E46-R48 IonicContact OE2-CZ 3.66Å; E46-R48 IonicContact OE2-NH2 2.69Å; E46-R48 PolarHBondContact OE2-NH2 3.48Å
47G90.5Very high95.4Very high70 Ų7063.3 Ų63.372%0.72233%0.328SS*.THydrogen-bonded Turntrans78.1-1-178.500000115.3V45V45-G47 PolarHBondContact O-N 3.25Å
48R92.5Very high95.2Very high53 Ų5366 Ų6620%0.233%0.333CS..EExtended strand (participates in β ladder)trans-95.9147.6174.1-59.7171.1-70.1177.7-3.9110.5Q44 V45 E46 Y134 T136 E138Q44-R48 WeakPolarHBondContact CA-O 3.29Å; V45-R48 PolarHBondContact N-O 3.01Å; V45-R48 WeakPolarHBondContact O-CB 3.48Å; V45-R48 PolarHBondContact O-N 3.34Å; E46-R48 PolarHBondContact O-N 2.68Å; E46-R48 IonicContact OE2-CZ 3.66Å; E46-R48 IonicContact OE2-NH2 2.69Å; E46-R48 PolarHBondContact OE2-NH2 3.48Å; R48-Y134 HydrophobicContact CB-CD1 3.76Å; R48-Y134 HydrophobicContact CB-CE1 4.4Å; R48-Y134 HydrophobicContact CB-CG 4.05Å; R48-T136 HydrophobicContact CG-CG2 4.38Å; R48-E138 WeakPolarHBondContact CD-OE2 3.34Å; R48-E138 IonicContact CZ-OE2 3.89Å; R48-E138 IonicContact NE-OE2 2.88Å; R48-E138 IonicContact NH1-OE2 3.13Å; R48-E138 PolarHBondContact NH1-OE2 3.49Å
49K95.9Very high95.1Very high73 Ų7369.7 Ų69.732%0.31735%0.348SS..EExtended strand (participates in β ladder)trans-106.9122.7-176.2-174.7179.4-178.41780110E42 I51 Y134 N135E42-K49 HydrophobicContact CG-CD 4.33Å; E42-K49 HydrophobicContact CG-CG 4.05Å; E42-K49 WeakPolarHBondContact OE1-CE 3.41Å; E42-K49 IonicContact OE1-NZ 3.74Å; E42-K49 PolarHBondContact OE1-NZ 2.84Å; E42-K49 WeakPolarHBondContact OE2-CE 3.35Å; E42-K49 IonicContact OE2-NZ 3.6Å; E42-K49 PolarHBondContact OE2-NZ 3.47Å; K49-I51 PolarHBondContact O-N 2.95Å; K49-Y134 CarbonylContact O-C 3.57Å; K49-Y134 VanDerWaalsContact O-CA 3.27Å; K49-Y134 WeakPolarHBondContact O-CA 3.22Å; K49-N135 HydrophobicContact CB-CB 4.32Å; K49-N135 PolarHBondContact N-OD1 2.95Å; K49-N135 PolarHBondContact O-N 3.16Å; K49-N135 PolarHBondContact O-OD1 3.21Å
50V96.4Very high94.9Very high2 Ų270.3 Ų70.31%0.01235%0.353CS..EExtended strand (participates in β ladder)trans-65.9129.7173.2177.80000109.2D43 G52 L53 V94 E132 Y134D43-V50 HydrophobicContact CB-CG2 4.49Å; D43-V50 WeakPolarHBondContact O-CG2 3.13Å; D43-V50 PolarHBondContact O-N 2.99Å; D43-V50 VanDerWaalsContact O-N 3.08Å; V50-G52 WeakPolarHBondContact CG1-O 3.23Å; V50-L53 HydrophobicContact CG1-CD2 4.36Å; V50-V94 WeakPolarHBondContact O-CG2 3.3Å; V50-E132 HydrophobicContact CG2-CB 4.29Å; V50-E132 HydrophobicContact CG2-CG 4.15Å; V50-Y134 HydrophobicContact CG2-CD1 3.95Å; V50-Y134 HydrophobicContact CG2-CE1 3.73Å
51I97.3Very high94.7Very high66 Ų6673.5 Ų73.534%0.33837%0.368SS..EExtended strand (participates in β ladder)trans-107.6-14.3176.557.2160.6000112.7K49 W91 V94 V133 N135K49-I51 PolarHBondContact O-N 2.95Å; I51-W91 HydrophobicContact CD1-CH2 4.3Å; I51-W91 HydrophobicContact CG1-CH2 4.09Å; I51-V94 PolarHBondContact O-N 3.49Å; I51-V133 HydrophobicContact CD1-CG1 4.16Å; I51-V133 HydrophobicContact CG1-CB 4.48Å; I51-V133 HydrophobicContact CG1-CG1 4.15Å; I51-V133 VanDerWaalsContact CG1-O 3.25Å; I51-V133 WeakPolarHBondContact CG1-O 3.37Å; I51-V133 PolarHBondContact N-O 3.39Å; I51-N135 HydrophobicContact CG2-CB 3.86Å
52G97.3Very high94.7Very high0 Ų065.3 Ų65.30%034%0.337CS..EExtended strand (participates in β ladder)trans174.3179.217400000111.9V50 W91 V92 V133V50-G52 WeakPolarHBondContact CG1-O 3.23Å; G52-W91 VanDerWaalsContact CA-CH2 3.41Å; G52-V92 CarbonylContact C-O 3.59Å; G52-V92 WeakPolarHBondContact CA-O 3.25Å; G52-V133 PolarHBondContact O-N 3.2Å
53L97.5Very high94.6Very high16 Ų1663.5 Ų63.58%0.08433%0.329CS..EExtended strand (participates in β ladder)trans-120141.1177.2-60.1177.6000109.7T40 V50 Y55 V92 K130 K131 E132T40-L53 HydrophobicContact CG2-CD1 3.91Å; T40-L53 HydrophobicContact CG2-CG 3.66Å; V50-L53 HydrophobicContact CG1-CD2 4.36Å; L53-Y55 HydrophobicContact CB-CD2 4.02Å; L53-Y55 HydrophobicContact CB-CE2 3.5Å; L53-Y55 HydrophobicContact CD1-CE2 3.85Å; L53-Y55 WeakPolarHBondContact CD1-OH 3.41Å; L53-Y55 HydrophobicContact CG-CE2 4.32Å; L53-V92 PolarHBondContact N-O 2.95Å; L53-V92 PolarHBondContact O-N 2.88Å; L53-K130 HydrophobicContact CD1-CD 4.45Å; L53-K131 CarbonylContact C-O 3.58Å; L53-K131 VanDerWaalsContact CA-O 3.29Å; L53-K131 WeakPolarHBondContact CA-O 3.32Å; L53-E132 HydrophobicContact CD2-CB 4.21Å; L53-E132 HydrophobicContact CD2-CG 3.47Å; L53-E132 VanDerWaalsContact CD2-CG 3.47Å
54Q97.4Very high94.7Very high55 Ų5564.2 Ų64.226%0.25734%0.339SS..EExtended strand (participates in β ladder)trans-101.7123.4166.3179.769.524.100108.5G90 K130 K131Q54-G90 CarbonylContact C-O 3.49Å; Q54-G90 WeakPolarHBondContact CA-O 3.27Å; Q54-K130 CarbonylContact O-C 3.47Å; Q54-K130 WeakPolarHBondContact O-CA 3.41Å; Q54-K131 HydrophobicContact CB-CB 4.17Å; Q54-K131 PolarHBondContact N-O 2.86Å; Q54-K131 PolarHBondContact O-N 3.03Å
55Y97.5Very high94.8Very high22 Ų2258.2 Ų58.29%0.08631%0.31CS..EExtended strand (participates in β ladder)trans-107.7135.6-179.3-74.5-87.1000112.4L53 H87 G90 V92 S98 I128 W129 K130L53-Y55 HydrophobicContact CB-CD2 4.02Å; L53-Y55 HydrophobicContact CB-CE2 3.5Å; L53-Y55 HydrophobicContact CD1-CE2 3.85Å; L53-Y55 WeakPolarHBondContact CD1-OH 3.41Å; L53-Y55 HydrophobicContact CG-CE2 4.32Å; Y55-H87 AromaticContact CD1-CE1 3.7Å; Y55-H87 AromaticContact CE1-CE1 3.79Å; Y55-G90 PolarHBondContact N-O 3.1Å; Y55-G90 PolarHBondContact O-N 2.79Å; Y55-V92 HydrophobicContact CD2-CB 4.26Å; Y55-V92 HydrophobicContact CD2-CG2 3.66Å; Y55-V92 HydrophobicContact CE2-CB 4.13Å; Y55-V92 HydrophobicContact CE2-CG2 3.91Å; Y55-S98 VanDerWaalsContact CE2-CB 3.4Å; Y55-S98 VanDerWaalsContact CZ-CB 3.49Å; Y55-S98 WeakPolarHBondContact OH-CB 3.42Å; Y55-S98 PolarHBondContact OH-OG 3.43Å; Y55-I128 HydrophobicContact CD1-CG2 3.88Å; Y55-W129 WeakPolarHBondContact CA-O 3.4Å; Y55-K130 HydrophobicContact CD1-CB 3.87Å; Y55-K130 HydrophobicContact CE1-CB 3.6Å
56E95.7Very high95.1Very high100 Ų10057 Ų5747%0.46730%0.303SS..EExtended strand (participates in β ladder)trans-131.4153.9173.1-68.2-177.7-165.300109.7I128 W129 W141E56-I128 CarbonylContact O-C 3.55Å; E56-I128 WeakPolarHBondContact O-CA 3.33Å; E56-W129 PolarHBondContact N-O 2.89Å; E56-W129 PolarHBondContact O-N 2.77Å; E56-W141 HydrophobicContact CB-CH2 4.45Å; E56-W141 HydrophobicContact CG-CH2 4.18Å
57A95.8Very high95.5Very high25 Ų2552 Ų5221%0.20729%0.287CS..EExtended strand (participates in β ladder)trans-150.2150.2-176.700000112.6E59 V62 L89 P127 I128A57-E59 HydrophobicContact CB-CG 4.46Å; A57-E59 PolarHBondContact O-N 3.46Å; A57-V62 HydrophobicContact CB-CG2 4.12Å; A57-L89 HydrophobicContact CB-CD1 4.06Å; A57-L89 HydrophobicContact CB-CD2 3.63Å; A57-P127 WeakPolarHBondContact CA-O 3.39Å; A57-I128 HydrophobicContact CB-CG1 4.06Å
58Y94.4Very high95.8Very high139 Ų13955.6 Ų55.655%0.54528%0.278SS..  trans-86.484.5162.3-177.1-165.1000108.9A60 M61 V62 P127Y58-A60 VanDerWaalsContact C-N 3.34Å; Y58-A60 HydrophobicContact CE2-CB 4.04Å; Y58-A60 PolarHBondContact O-N 3.26Å; Y58-M61 HydrophobicContact CD1-CB 3.5Å; Y58-M61 VanDerWaalsContact CD1-CB 3.5Å; Y58-M61 HydrophobicContact CD1-CG 4.37Å; Y58-M61 HydrophobicContact CD1-SD 4.01Å; Y58-M61 HydrophobicContact CE1-CB 3.84Å; Y58-M61 HydrophobicContact CE1-SD 4.39Å; Y58-M61 HydrophobicContact CG-CB 3.92Å; Y58-M61 PolarHBondContact O-N 2.83Å; Y58-V62 WeakPolarHBondContact O-CG2 3.42Å; Y58-V62 PolarHBondContact O-N 3.2Å; Y58-P127 PolarHBondContact N-O 3.35Å; Y58-P127 VanDerWaalsContact N-O 3.13Å
59E94.6Very high96Very high90 Ų9053.6 Ų53.642%0.42127%0.272SS..Hα-helixtrans-54.1-43.9-164.3-60.4-167.9-155.300114.2L11 A57 M61 V62 Q63 L89L11-E59 HydrophobicContact CD1-CB 3.71Å; L11-E59 HydrophobicContact CD1-CG 3.66Å; A57-E59 HydrophobicContact CB-CG 4.46Å; A57-E59 PolarHBondContact O-N 3.46Å; E59-M61 VanDerWaalsContact C-N 3.34Å; E59-M61 PolarHBondContact O-N 3.22Å; E59-V62 PolarHBondContact O-N 3.38Å; E59-Q63 WeakPolarHBondContact O-CG 3.27Å; E59-Q63 PolarHBondContact O-N 2.77Å; E59-L89 HydrophobicContact CG-CD1 4.08Å
60A93.8Very high96.1Very high67 Ų6750.1 Ų50.155%0.55426%0.257SS*.Hα-helixtrans-61.6-41.6179.300000112.4Y58 Q63 S64Y58-A60 VanDerWaalsContact C-N 3.34Å; Y58-A60 HydrophobicContact CE2-CB 4.04Å; Y58-A60 PolarHBondContact O-N 3.26Å; A60-Q63 PolarHBondContact O-N 2.98Å; A60-S64 PolarHBondContact O-N 2.99Å
61M93.9Very high96.2Very high73 Ų7353 Ų5336%0.3628%0.28SS..Hα-helixtrans-71.8-37.2177.2-174.3176.6174.600111.4Y58 E59 Q63 S64 E65 P127Y58-M61 HydrophobicContact CD1-CB 3.5Å; Y58-M61 VanDerWaalsContact CD1-CB 3.5Å; Y58-M61 HydrophobicContact CD1-CG 4.37Å; Y58-M61 HydrophobicContact CD1-SD 4.01Å; Y58-M61 HydrophobicContact CE1-CB 3.84Å; Y58-M61 HydrophobicContact CE1-SD 4.39Å; Y58-M61 HydrophobicContact CG-CB 3.92Å; Y58-M61 PolarHBondContact O-N 2.83Å; E59-M61 VanDerWaalsContact C-N 3.34Å; E59-M61 PolarHBondContact O-N 3.22Å; M61-Q63 VanDerWaalsContact C-N 3.33Å; M61-Q63 PolarHBondContact O-N 3.47Å; M61-S64 WeakPolarHBondContact O-CB 3.39Å; M61-S64 PolarHBondContact O-N 2.98Å; M61-E65 HydrophobicContact CG-CG 4.47Å; M61-E65 WeakPolarHBondContact O-CG 3.39Å; M61-E65 PolarHBondContact O-N 3.25Å; M61-P127 HydrophobicContact CB-CG 3.86Å; M61-P127 HydrophobicContact CG-CG 3.77Å; M61-P127 HydrophobicContact SD-CB 4.42Å; M61-P127 HydrophobicContact SD-CG 3.85Å
62V95.4Very high96.2Very high0 Ų052.4 Ų52.40%029%0.286CS..Hα-helixtrans-57.4-47.1172.7174.70000110.8L11 A57 Y58 E59 S64 E65 L66 P127 I128L11-V62 HydrophobicContact CD1-CB 4.11Å; L11-V62 HydrophobicContact CD1-CG1 4.05Å; L11-V62 HydrophobicContact CD2-CG1 4.04Å; A57-V62 HydrophobicContact CB-CG2 4.12Å; Y58-V62 WeakPolarHBondContact O-CG2 3.42Å; Y58-V62 PolarHBondContact O-N 3.2Å; E59-V62 PolarHBondContact O-N 3.38Å; V62-S64 VanDerWaalsContact C-N 3.3Å; V62-S64 PolarHBondContact O-N 3.01Å; V62-E65 PolarHBondContact O-N 2.88Å; V62-L66 HydrophobicContact CG1-CD1 3.86Å; V62-L66 HydrophobicContact CG1-CG 4.07Å; V62-L66 VanDerWaalsContact O-CG 3.27Å; V62-L66 WeakPolarHBondContact O-CG 3.34Å; V62-L66 PolarHBondContact O-N 3.25Å; V62-P127 HydrophobicContact CG2-CG 3.81Å; V62-I128 HydrophobicContact CG1-CD1 4.19Å; V62-I128 HydrophobicContact CG1-CG1 4.49Å; V62-I128 HydrophobicContact CG2-CD1 4.31Å; V62-I128 HydrophobicContact CG2-CG1 3.71Å
63Q94.4Very high96.3Very high68 Ų6852.5 Ų52.532%0.31829%0.286SS..Hα-helixtrans-59.9-39.3179-69-69.1-10.500112.6E59 A60 M61 S67E59-Q63 WeakPolarHBondContact O-CG 3.27Å; E59-Q63 PolarHBondContact O-N 2.77Å; A60-Q63 PolarHBondContact O-N 2.98Å; M61-Q63 VanDerWaalsContact C-N 3.33Å; M61-Q63 PolarHBondContact O-N 3.47Å; Q63-S67 PolarHBondContact O-N 3.42Å; Q63-S67 VanDerWaalsContact O-N 3.12Å; Q63-S67 PolarHBondContact O-OG 3.45Å
64S94.9Very high96.3Very high74 Ų7454 Ų5452%0.51729%0.29SS..Hα-helixtrans-64.4-45.7174.3-176.30000111.9A60 M61 V62 S67 R68A60-S64 PolarHBondContact O-N 2.99Å; M61-S64 WeakPolarHBondContact O-CB 3.39Å; M61-S64 PolarHBondContact O-N 2.98Å; V62-S64 VanDerWaalsContact C-N 3.3Å; V62-S64 PolarHBondContact O-N 3.01Å; S64-S67 PolarHBondContact O-N 2.97Å; S64-R68 PolarHBondContact O-N 3.44Å
65E96.2Very high96.3Very high31 Ų3155.3 Ų55.315%0.14531%0.311CS..Hα-helixtrans-66.5-37.8179.3-71.3-59.1135.300112.5M61 V62 R68 L69M61-E65 HydrophobicContact CG-CG 4.47Å; M61-E65 WeakPolarHBondContact O-CG 3.39Å; M61-E65 PolarHBondContact O-N 3.25Å; V62-E65 PolarHBondContact O-N 2.88Å; E65-R68 PolarHBondContact O-N 3.2Å; E65-R68 IonicContact OE1-NE 3.12Å; E65-R68 IonicContact OE2-CZ 2.74Å; E65-R68 VanDerWaalsContact OE2-CZ 3.24Å; E65-R68 IonicContact OE2-NE 3.96Å; E65-R68 PolarHBondContact OE2-NE 3.25Å; E65-R68 IonicContact OE2-NH2 3.62Å; E65-R68 PolarHBondContact OE2-NH2 3.13Å; E65-L69 WeakPolarHBondContact O-CB 3.29Å; E65-L69 PolarHBondContact O-N 3.19Å
66L96.6Very high96.4Very high4 Ų461.3 Ų61.32%0.02133%0.333CS..Hα-helixtrans-64.9-40.6175-68.2-179.9000112.1F9 V62 L69 A70 I85 L122F9-L66 HydrophobicContact CB-CD1 3.75Å; F9-L66 HydrophobicContact CD1-CB 3.99Å; F9-L66 HydrophobicContact CD1-CD1 4.1Å; F9-L66 HydrophobicContact CD2-CB 3.64Å; F9-L66 HydrophobicContact CD2-CD1 4.42Å; F9-L66 HydrophobicContact CE1-CB 4.08Å; F9-L66 HydrophobicContact CE2-CB 3.75Å; F9-L66 HydrophobicContact CG-CB 3.77Å; F9-L66 HydrophobicContact CG-CD1 3.83Å; F9-L66 HydrophobicContact CG-CG 4.43Å; F9-L66 HydrophobicContact CZ-CB 3.96Å; F9-L66 VanDerWaalsContact CZ-O 3.3Å; F9-L66 WeakPolarHBondContact CZ-O 2.81Å; V62-L66 HydrophobicContact CG1-CD1 3.86Å; V62-L66 HydrophobicContact CG1-CG 4.07Å; V62-L66 VanDerWaalsContact O-CG 3.27Å; V62-L66 WeakPolarHBondContact O-CG 3.34Å; V62-L66 PolarHBondContact O-N 3.25Å; L66-L69 WeakPolarHBondContact O-CB 3.48Å; L66-L69 PolarHBondContact O-N 3.22Å; L66-A70 PolarHBondContact O-N 3.38Å; L66-I85 HydrophobicContact CD2-CB 4.46Å; L66-I85 HydrophobicContact CD2-CD1 3.73Å; L66-I85 HydrophobicContact CD2-CG2 4.09Å; L66-L122 HydrophobicContact CD2-CD1 3.33Å
67S96.6Very high96.5Very high64 Ų6457.2 Ų57.245%0.44831%0.314SS..Hα-helixtrans-61.3-44.8173.5-61.20000111.6Q63 S64 L69 A70 A71Q63-S67 PolarHBondContact O-N 3.42Å; Q63-S67 VanDerWaalsContact O-N 3.12Å; Q63-S67 PolarHBondContact O-OG 3.45Å; S64-S67 PolarHBondContact O-N 2.97Å; S67-L69 VanDerWaalsContact C-N 3.33Å; S67-L69 PolarHBondContact O-N 3.04Å; S67-A70 PolarHBondContact O-N 3.13Å; S67-A71 PolarHBondContact O-N 2.84Å; S67-A71 VanDerWaalsContact O-N 3.09Å
68R97.3Very high96.5Very high146 Ų14661.5 Ų61.555%0.55134%0.339SS*.Hα-helixtrans-62.6-41.2175.9-170.4176.972.396.51.1111.7S64 E65 A71 A72S64-R68 PolarHBondContact O-N 3.44Å; E65-R68 PolarHBondContact O-N 3.2Å; E65-R68 IonicContact OE1-NE 3.12Å; E65-R68 IonicContact OE2-CZ 2.74Å; E65-R68 VanDerWaalsContact OE2-CZ 3.24Å; E65-R68 IonicContact OE2-NE 3.96Å; E65-R68 PolarHBondContact OE2-NE 3.25Å; E65-R68 IonicContact OE2-NH2 3.62Å; E65-R68 PolarHBondContact OE2-NH2 3.13Å; R68-A71 PolarHBondContact O-N 2.91Å; R68-A72 WeakPolarHBondContact O-CB 3.38Å; R68-A72 PolarHBondContact O-N 3.45Å
69L97.8Very high96.6Very high11 Ų1156.7 Ų56.76%0.05833%0.326CS..Hα-helixtrans-61.3-50.4176.5176.859.1000111.2E65 L66 S67 A71 A72 L73 I85 A118 Q121 L122E65-L69 WeakPolarHBondContact O-CB 3.29Å; E65-L69 PolarHBondContact O-N 3.19Å; L66-L69 WeakPolarHBondContact O-CB 3.48Å; L66-L69 PolarHBondContact O-N 3.22Å; S67-L69 VanDerWaalsContact C-N 3.33Å; S67-L69 PolarHBondContact O-N 3.04Å; L69-A71 VanDerWaalsContact C-N 3.32Å; L69-A71 PolarHBondContact O-N 2.87Å; L69-A72 PolarHBondContact O-N 3.13Å; L69-A72 VanDerWaalsContact O-N 3.16Å; L69-L73 HydrophobicContact CD1-CD1 4.17Å; L69-L73 HydrophobicContact CD1-CD2 4.42Å; L69-L73 HydrophobicContact CD1-CG 4.03Å; L69-L73 HydrophobicContact CG-CD1 4.01Å; L69-L73 HydrophobicContact CG-CG 4.33Å; L69-L73 VanDerWaalsContact O-CG 3.27Å; L69-L73 WeakPolarHBondContact O-CG 3.35Å; L69-L73 PolarHBondContact O-N 3.14Å; L69-I85 HydrophobicContact CD2-CD1 4.18Å; L69-A118 HydrophobicContact CD2-CB 4.45Å; L69-Q121 HydrophobicContact CD1-CB 3.56Å; L69-Q121 HydrophobicContact CD1-CG 4.15Å; L69-L122 HydrophobicContact CD2-CB 4.35Å
70A98.1Very high96.8Very high0 Ų052.6 Ų52.60%031%0.307CS..Hα-helixtrans-60.7-40.6179.100000112.6F9 L66 S67 L73 R74 I83F9-A70 HydrophobicContact CZ-CB 3.81Å; L66-A70 PolarHBondContact O-N 3.38Å; S67-A70 PolarHBondContact O-N 3.13Å; A70-L73 PolarHBondContact O-N 2.83Å; A70-R74 PolarHBondContact O-N 3.2Å; A70-I83 HydrophobicContact CB-CD1 3.85Å
71A97.9Very high97Very high61 Ų6150 Ų5050%0.50428%0.284SS..Hα-helixtrans-61.5-45.8173.500000111.9S67 R68 L69 R74 A75S67-A71 PolarHBondContact O-N 2.84Å; S67-A71 VanDerWaalsContact O-N 3.09Å; R68-A71 PolarHBondContact O-N 2.91Å; L69-A71 VanDerWaalsContact C-N 3.32Å; L69-A71 PolarHBondContact O-N 2.87Å; A71-R74 PolarHBondContact O-N 3.43Å; A71-A75 WeakPolarHBondContact O-CB 3.36Å; A71-A75 PolarHBondContact O-N 3.12Å
72A98.1Very high97.2Very high55 Ų5546.6 Ų46.646%0.45527%0.267SS..Hα-helixtrans-64.6-39.817800000112.6R68 L69 A75 R76R68-A72 WeakPolarHBondContact O-CB 3.38Å; R68-A72 PolarHBondContact O-N 3.45Å; L69-A72 PolarHBondContact O-N 3.13Å; L69-A72 VanDerWaalsContact O-N 3.16Å; A72-A75 PolarHBondContact O-N 2.97Å; A72-R76 PolarHBondContact O-N 2.95Å; A72-R76 VanDerWaalsContact O-N 3.09Å
73L98.3Very high97.4Very high1 Ų146.7 Ų46.71%0.00527%0.267CS..Hα-helixtrans-60.6-47.5174.8-70.5172.6000110.8L69 A70 A75 R76 W77 L80 I83 I103 A114 A118L69-L73 HydrophobicContact CD1-CD1 4.17Å; L69-L73 HydrophobicContact CD1-CD2 4.42Å; L69-L73 HydrophobicContact CD1-CG 4.03Å; L69-L73 HydrophobicContact CG-CD1 4.01Å; L69-L73 HydrophobicContact CG-CG 4.33Å; L69-L73 VanDerWaalsContact O-CG 3.27Å; L69-L73 WeakPolarHBondContact O-CG 3.35Å; L69-L73 PolarHBondContact O-N 3.14Å; A70-L73 PolarHBondContact O-N 2.83Å; L73-A75 VanDerWaalsContact C-N 3.35Å; L73-A75 PolarHBondContact O-N 3.48Å; L73-R76 PolarHBondContact O-N 3.36Å; L73-W77 HydrophobicContact CD2-CE3 4.12Å; L73-W77 HydrophobicContact CD2-CZ3 3.69Å; L73-W77 PolarHBondContact O-N 2.87Å; L73-L80 HydrophobicContact CB-CD1 4.06Å; L73-I83 HydrophobicContact CB-CD1 4.24Å; L73-I83 HydrophobicContact CD1-CD1 4.1Å; L73-I103 HydrophobicContact CD1-CD1 4.14Å; L73-A114 HydrophobicContact CD2-CB 4.47Å; L73-A118 HydrophobicContact CD1-CB 3.67Å; L73-A118 HydrophobicContact CD2-CB 4.1Å; L73-A118 HydrophobicContact CG-CB 4.49Å
74R97.5Very high97.6Very high48 Ų4843.4 Ų43.418%0.18125%0.252CS..Hα-helixtrans-69.6-30178.1-70.9-166.5-172101.41.7113.7P5 R6 D7 A70 A71 R76 W77 P78 L80 L81 I83P5-R74 VanDerWaalsContact CB-CZ 3.48Å; R6-R74 PolarHBondContact O-NH2 2.88Å; D7-R74 IonicContact OD1-CZ 3.16Å; D7-R74 IonicContact OD1-NH1 3.75Å; D7-R74 PolarHBondContact OD1-NH1 2.88Å; D7-R74 IonicContact OD1-NH2 2.69Å; D7-R74 PolarHBondContact OD1-NH2 2.88Å; D7-R74 IonicContact OD2-CZ 3.31Å; D7-R74 IonicContact OD2-NH1 3.98Å; D7-R74 PolarHBondContact OD2-NH1 2.88Å; D7-R74 IonicContact OD2-NH2 2.78Å; A70-R74 PolarHBondContact O-N 3.2Å; A71-R74 PolarHBondContact O-N 3.43Å; R74-R76 VanDerWaalsContact C-N 3.28Å; R74-R76 PolarHBondContact O-N 3.12Å; R74-W77 CarbonylContact O-C 3.39Å; R74-P78 VanDerWaalsContact O-CA 3.3Å; R74-P78 WeakPolarHBondContact O-CA 3.36Å; R74-L80 HydrophobicContact CG-CB 4.48Å; R74-L81 PolarHBondContact NH2-O 2.69Å; R74-I83 HydrophobicContact CG-CD1 4.39Å
75A98Very high97.7Very high83 Ų8340 Ų4069%0.68623%0.228SC*.Hα-helixtrans-64.5-36.4172.600000111.6A71 A72 L73A71-A75 WeakPolarHBondContact O-CB 3.36Å; A71-A75 PolarHBondContact O-N 3.12Å; A72-A75 PolarHBondContact O-N 2.97Å; L73-A75 VanDerWaalsContact C-N 3.35Å; L73-A75 PolarHBondContact O-N 3.48Å
76R98.3Very high97.9Very high148 Ų14838.6 Ų38.656%0.55822%0.221SC*.Hα-helixtrans-84.9-36.8179.7-176.2169.1172.5-169.3-0.4113.7A72 L73 R74 H117A72-R76 PolarHBondContact O-N 2.95Å; A72-R76 VanDerWaalsContact O-N 3.09Å; L73-R76 PolarHBondContact O-N 3.36Å; R74-R76 VanDerWaalsContact C-N 3.28Å; R74-R76 PolarHBondContact O-N 3.12Å; R76-H117 PolarHBondContact NH1-CE1 3.31Å; R76-H117 PolarHBondContact NH1-ND1 3.47Å
77W98.3Very high97.9Very high14 Ų1439.1 Ų39.15%0.05322%0.223CC..  trans-125.586.9176.4-62.5-86.5000109.3L73 R74 S79 L80 D110 E113 A114 H117L73-W77 HydrophobicContact CD2-CE3 4.12Å; L73-W77 HydrophobicContact CD2-CZ3 3.69Å; L73-W77 PolarHBondContact O-N 2.87Å; R74-W77 CarbonylContact O-C 3.39Å; W77-S79 PolarHBondContact O-N 3.35Å; W77-S79 VanDerWaalsContact O-N 3.07Å; W77-L80 HydrophobicContact CB-CD1 3.82Å; W77-L80 HydrophobicContact CB-CD2 4.2Å; W77-L80 HydrophobicContact CB-CG 3.65Å; W77-L80 WeakPolarHBondContact O-CG 3.37Å; W77-L80 PolarHBondContact O-N 2.84Å; W77-D110 HydrophobicContact CB-CB 4.47Å; W77-D110 HydrophobicContact CG-CB 4.45Å; W77-E113 HydrophobicContact CZ2-CB 3.9Å; W77-E113 PolarHBondContact NE1-OE2 3.17Å; W77-A114 HydrophobicContact CD2-CB 4.04Å; W77-A114 HydrophobicContact CE3-CB 3.89Å; W77-A114 HydrophobicContact CZ3-CB 4.24Å; W77-H117 HydrophobicContact CH2-CB 3.62Å; W77-H117 AromaticContact CH2-CG 3.79Å; W77-H117 HydrophobicContact CZ3-CB 4.09Å; W77-H117 AromaticContact CZ3-CD2 3.91Å
78P97Very high98Very high114 Ų11436.9 Ų36.974%0.7421%0.205SC*.THydrogen-bonded Turntrans-64.5-14.2-176-24.935.6000115R74R74-P78 VanDerWaalsContact O-CA 3.3Å; R74-P78 WeakPolarHBondContact O-CA 3.36Å
79S96.4Very high98Very high38 Ų3830.1 Ų30.127%0.26618%0.18SC..THydrogen-bonded Turntrans-79.6-15.8179.265.30000113.5W77 L81 P106 D110W77-S79 PolarHBondContact O-N 3.35Å; W77-S79 VanDerWaalsContact O-N 3.07Å; S79-L81 PolarHBondContact O-N 3.33Å; S79-P106 WeakPolarHBondContact O-CD 3.31Å; S79-D110 WeakPolarHBondContact CB-OD2 3.42Å; S79-D110 WeakPolarHBondContact OG-CB 3.34Å; S79-D110 VanDerWaalsContact OG-CG 3.29Å; S79-D110 PolarHBondContact OG-OD2 3.12Å
80L98.3Very high98Very high5 Ų529.9 Ų29.93%0.02618%0.18CC..  trans-65.6130.5178.9-56.2-178.9000110.3L73 R74 W77 I103 D110 A114L73-L80 HydrophobicContact CB-CD1 4.06Å; R74-L80 HydrophobicContact CG-CB 4.48Å; W77-L80 HydrophobicContact CB-CD1 3.82Å; W77-L80 HydrophobicContact CB-CD2 4.2Å; W77-L80 HydrophobicContact CB-CG 3.65Å; W77-L80 WeakPolarHBondContact O-CG 3.37Å; W77-L80 PolarHBondContact O-N 2.84Å; L80-I103 HydrophobicContact CB-CG2 4.27Å; L80-I103 HydrophobicContact CD1-CG2 4.02Å; L80-I103 HydrophobicContact CD2-CG2 3.68Å; L80-I103 HydrophobicContact CG-CG2 4.18Å; L80-D110 HydrophobicContact CD2-CB 4.13Å; L80-A114 HydrophobicContact CD1-CB 3.5Å; L80-A114 HydrophobicContact CD2-CB 3.97Å; L80-A114 HydrophobicContact CG-CB 4.32Å
81L97.8Very high98Very high13 Ų1334.6 Ų34.67%0.06820%0.198CC..  trans-101.2-65.2-175.2-169.461.1000111.6P5 S27 R29 R74 S79 S104P5-L81 VanDerWaalsContact CA-O 3.31Å; P5-L81 WeakPolarHBondContact CA-O 3.21Å; P5-L81 VanDerWaalsContact CB-O 3.31Å; P5-L81 WeakPolarHBondContact CB-O 3.35Å; S27-L81 WeakPolarHBondContact OG-CD2 2.95Å; R29-L81 HydrophobicContact CB-CD2 4.06Å; R74-L81 PolarHBondContact NH2-O 2.69Å; S79-L81 PolarHBondContact O-N 3.33Å; L81-S104 PolarHBondContact N-O 3.4Å
82H98.5Very high98Very high1 Ų131.7 Ų31.71%0.00517%0.174CC..EExtended strand (participates in β ladder)trans-115.9142.3-178.4-53.7-51.4000111.4E3 P4 R6 V25 I103 S104E3-H82 VanDerWaalsContact CD-NE2 3.29Å; E3-H82 IonicContact OE1-CE1 3.71Å; E3-H82 IonicContact OE1-NE2 2.93Å; E3-H82 PolarHBondContact OE1-NE2 2.91Å; E3-H82 IonicContact OE2-NE2 2.69Å; P4-H82 PolarHBondContact O-CE1 3.27Å; R6-H82 WeakPolarHBondContact CB-ND1 3.24Å; R6-H82 PolarHBondContact N-ND1 3.39Å; R6-H82 VanDerWaalsContact N-ND1 3.17Å; R6-H82 PolarHBondContact NE-CE1 3.06Å; R6-H82 PolarHBondContact NE-ND1 2.69Å; R6-H82 PolarHBondContact NH2-CD2 3.07Å; R6-H82 PolarHBondContact NH2-NE2 3.4Å; R6-H82 VanDerWaalsContact NH2-NE2 3.14Å; R6-H82 WeakPolarHBondContact O-CA 3.39Å; V25-H82 HydrophobicContact CB-CB 3.74Å; V25-H82 HydrophobicContact CG1-CB 3.91Å; V25-H82 PolarHBondContact O-CD2 2.82Å; H82-I103 WeakPolarHBondContact O-CA 3.48Å; H82-S104 WeakPolarHBondContact CB-OG 3.41Å; H82-S104 PolarHBondContact N-OG 3.41Å; H82-S104 VanDerWaalsContact N-OG 3.1Å; H82-S104 PolarHBondContact O-N 3.27Å
83I98.7Very high98Very high1 Ų134.7 Ų34.71%0.00518%0.177CC..EExtended strand (participates in β ladder)trans-128.7127.8177.8-59.4170000107.2R6 D7 I8 F9 A70 L73 R74 I85 I103R6-I83 PolarHBondContact O-N 2.93Å; D7-I83 WeakPolarHBondContact CA-O 2.81Å; I8-I83 PolarHBondContact N-O 3.01Å; F9-I83 HydrophobicContact CE1-CG2 4.42Å; A70-I83 HydrophobicContact CB-CD1 3.85Å; L73-I83 HydrophobicContact CB-CD1 4.24Å; L73-I83 HydrophobicContact CD1-CD1 4.1Å; R74-I83 HydrophobicContact CG-CD1 4.39Å; I83-I85 HydrophobicContact CG2-CD1 4.24Å; I83-I85 HydrophobicContact CG2-CG1 4.21Å; I83-I103 HydrophobicContact CG1-CG1 4.25Å; I83-I103 HydrophobicContact CG1-CG2 4.28Å; I83-I103 HydrophobicContact CG2-CG1 4.27Å
84C98.8Very high98Very high0 Ų036.3 Ų36.30%019%0.187CC..EExtended strand (participates in β ladder)trans-128.8130.3174.3-178.30000109.8I8 V21 V25 M101 A102I8-C84 HydrophobicContact CB-CB 4.33Å; I8-C84 CarbonylContact O-C 3.59Å; I8-C84 VanDerWaalsContact O-CA 3.27Å; I8-C84 WeakPolarHBondContact O-CA 3.35Å; V21-C84 HydrophobicContact CG1-CB 4.04Å; V25-C84 HydrophobicContact CG1-CB 3.44Å; V25-C84 VanDerWaalsContact CG1-CB 3.44Å; C84-M101 CarbonylContact O-C 3.55Å; C84-M101 VanDerWaalsContact O-CA 3.25Å; C84-M101 WeakPolarHBondContact O-CA 3.39Å; C84-M101 WeakPolarHBondContact O-CG 3.5Å; C84-A102 PolarHBondContact N-O 3.24Å; C84-A102 PolarHBondContact O-N 3.42Å
85I98.5Very high98Very high1 Ų137 Ų371%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-133.2110.3179.3-54.2172.7000108.2I8 F9 R10 L66 L69 I83 M101 L122I8-I85 PolarHBondContact O-N 3.13Å; F9-I85 WeakPolarHBondContact CA-O 3.24Å; F9-I85 HydrophobicContact CD1-CB 3.92Å; F9-I85 HydrophobicContact CD1-CD1 4.22Å; F9-I85 HydrophobicContact CD1-CG1 4.16Å; F9-I85 HydrophobicContact CE1-CB 4.4Å; F9-I85 HydrophobicContact CE1-CD1 3.89Å; F9-I85 HydrophobicContact CE1-CG1 4.13Å; R10-I85 PolarHBondContact N-O 3.12Å; L66-I85 HydrophobicContact CD2-CB 4.46Å; L66-I85 HydrophobicContact CD2-CD1 3.73Å; L66-I85 HydrophobicContact CD2-CG2 4.09Å; L69-I85 HydrophobicContact CD2-CD1 4.18Å; I83-I85 HydrophobicContact CG2-CD1 4.24Å; I83-I85 HydrophobicContact CG2-CG1 4.21Å; I85-M101 HydrophobicContact CD1-CE 3.77Å; I85-M101 HydrophobicContact CD1-SD 4.26Å; I85-M101 HydrophobicContact CG1-CB 4.46Å; I85-M101 HydrophobicContact CG1-CE 3.83Å; I85-M101 HydrophobicContact CG1-CG 3.78Å; I85-M101 HydrophobicContact CG1-SD 4.13Å; I85-M101 HydrophobicContact CG2-CE 4.11Å; I85-L122 HydrophobicContact CG2-CD2 4.45Å
86H98.4Very high98Very high2 Ų234.2 Ų34.21%0.00918%0.182CC..EExtended strand (participates in β ladder)trans-108.9130.1171.4-71.2-173000109.3R10 L16 E20 V21 V99 V100R10-H86 WeakPolarHBondContact CB-CD2 3.39Å; R10-H86 CarbonylContact O-C 3.54Å; R10-H86 WeakPolarHBondContact O-CA 3.27Å; L16-H86 HydrophobicContact CD1-CB 4.44Å; L16-H86 HydrophobicContact CD2-CB 4.09Å; E20-H86 IonicContact OE1-CE1 3.69Å; V21-H86 HydrophobicContact CG2-CB 4.05Å; V21-H86 WeakPolarHBondContact CG2-ND1 3.43Å; H86-V99 WeakPolarHBondContact O-CA 3.41Å; H86-V100 PolarHBondContact N-O 2.56Å; H86-V100 PolarHBondContact O-N 3.49Å
87H98.3Very high98Very high15 Ų1528.2 Ų28.27%0.06916%0.163CC..EExtended strand (participates in β ladder)trans-126.1134.4175.2-160.3-61.9000110.2R10 L11 S12 Y55 S98 I128R10-H87 PolarHBondContact O-N 3.01Å; L11-H87 WeakPolarHBondContact CA-O 3.22Å; L11-H87 HydrophobicContact CD2-CB 3.8Å; S12-H87 PolarHBondContact N-O 2.92Å; Y55-H87 AromaticContact CD1-CE1 3.7Å; Y55-H87 AromaticContact CE1-CE1 3.79Å; H87-S98 CarbonylContact C-O 3.53Å; H87-S98 WeakPolarHBondContact CA-O 3.48Å; H87-S98 PolarHBondContact CE1-O 2.96Å; H87-S98 PolarHBondContact ND1-O 2.73Å; H87-I128 HydrophobicContact CB-CD1 4.45Å
88R98.1Very high98Very high17 Ų1727.8 Ų27.86%0.06416%0.163CC..EExtended strand (participates in β ladder)trans-87.9131.8176.5-171.2169.2172.5-158.2-1.6110.2S12 D14 L16 W91 V92 E96 S98S12-R88 CarbonylContact O-C 3.59Å; S12-R88 VanDerWaalsContact O-CA 3.23Å; S12-R88 WeakPolarHBondContact O-CA 3.39Å; D14-R88 VanDerWaalsContact O-CD 3.27Å; D14-R88 WeakPolarHBondContact O-CD 3.41Å; D14-R88 WeakPolarHBondContact O-CG 3.3Å; L16-R88 HydrophobicContact CD1-CB 4.15Å; L16-R88 HydrophobicContact CD2-CB 4.17Å; L16-R88 HydrophobicContact CG-CB 4.06Å; R88-W91 PolarHBondContact NE-O 3.34Å; R88-W91 PolarHBondContact NH2-O 2.96Å; R88-V92 HydrophobicContact CB-CG2 4.18Å; R88-V92 HydrophobicContact CG-CG2 3.88Å; R88-E96 IonicContact CZ-OE2 3.86Å; R88-E96 IonicContact NH1-OE2 3.45Å; R88-E96 PolarHBondContact NH1-OE2 2.97Å; R88-E96 IonicContact NH2-OE2 3.62Å; R88-S98 PolarHBondContact N-O 2.82Å
89L98.1Very high98Very high4 Ų422.9 Ų22.92%0.02113%0.131CC..  trans-105164.2170.5-57.5-176.3000109.2L11 S12 R13 A57 E59L11-L89 HydrophobicContact CB-CD1 4.03Å; L11-L89 HydrophobicContact CB-CG 4.37Å; L11-L89 HydrophobicContact CD1-CD1 4.37Å; S12-L89 PolarHBondContact O-N 3.05Å; R13-L89 HydrophobicContact CG-CB 4.43Å; A57-L89 HydrophobicContact CB-CD1 4.06Å; A57-L89 HydrophobicContact CB-CD2 3.63Å; E59-L89 HydrophobicContact CG-CD1 4.08Å
90G97.6Very high98.2Very high6 Ų621.1 Ų21.16%0.06212%0.118CC..EExtended strand (participates in β ladder)trans80-150.2-17600000112.6Q54 Y55Q54-G90 CarbonylContact C-O 3.49Å; Q54-G90 WeakPolarHBondContact CA-O 3.27Å; Y55-G90 PolarHBondContact N-O 3.1Å; Y55-G90 PolarHBondContact O-N 2.79Å
91W97.6Very high98.2Very high99 Ų9920.9 Ų20.938%0.37512%0.117SC..EExtended strand (participates in β ladder)trans-76.4129.6-176.1178.4-110.7000112.1I51 G52 R88 V133I51-W91 HydrophobicContact CD1-CH2 4.3Å; I51-W91 HydrophobicContact CG1-CH2 4.09Å; G52-W91 VanDerWaalsContact CA-CH2 3.41Å; R88-W91 PolarHBondContact NE-O 3.34Å; R88-W91 PolarHBondContact NH2-O 2.96Å; W91-V133 HydrophobicContact CH2-CB 3.89Å; W91-V133 HydrophobicContact CH2-CG1 4.09Å; W91-V133 HydrophobicContact CH2-CG2 4.39Å; W91-V133 HydrophobicContact CZ3-CB 3.61Å; W91-V133 HydrophobicContact CZ3-CG1 4.06Å; W91-V133 HydrophobicContact CZ3-CG2 3.61Å
92V98.3Very high98.2Very high0 Ų020.2 Ų20.20%011%0.114CC..EExtended strand (participates in β ladder)trans-131.1114.2174.4-173.50000108.7T40 G52 L53 Y55 R88 E96T40-V92 WeakPolarHBondContact OG1-CG1 3.5Å; G52-V92 CarbonylContact C-O 3.59Å; G52-V92 WeakPolarHBondContact CA-O 3.25Å; L53-V92 PolarHBondContact N-O 2.95Å; L53-V92 PolarHBondContact O-N 2.88Å; Y55-V92 HydrophobicContact CD2-CB 4.26Å; Y55-V92 HydrophobicContact CD2-CG2 3.66Å; Y55-V92 HydrophobicContact CE2-CB 4.13Å; Y55-V92 HydrophobicContact CE2-CG2 3.91Å; R88-V92 HydrophobicContact CB-CG2 4.18Å; R88-V92 HydrophobicContact CG-CG2 3.88Å; V92-E96 HydrophobicContact CG1-CB 3.82Å
93K97.7Very high98.2Very high118 Ų11820.2 Ų20.251%0.51311%0.113SC..EExtended strand (participates in β ladder)trans-73156.9-178.8-163.4-179.6172.6-179.20110.8T40 G95 E96T40-K93 WeakPolarHBondContact CB-O 3.37Å; K93-G95 PolarHBondContact O-N 2.97Å; K93-E96 HydrophobicContact CB-CG 3.99Å; K93-E96 WeakPolarHBondContact CB-OE1 3.02Å; K93-E96 PolarHBondContact N-OE2 3.19Å; K93-E96 WeakPolarHBondContact O-CB 3.27Å; K93-E96 PolarHBondContact O-N 3.17Å
94V97.9Very high98.2Very high35 Ų3520.1 Ų20.121%0.21211%0.113CC..THydrogen-bonded Turntrans-47.8134.2164.7166.80000111.1T40 E42 V50 I51 E96T40-V94 HydrophobicContact CG2-CG2 4.05Å; E42-V94 HydrophobicContact CB-CG1 3.71Å; E42-V94 HydrophobicContact CB-CG2 4.33Å; E42-V94 HydrophobicContact CG-CG1 4.11Å; E42-V94 HydrophobicContact CG-CG2 4.42Å; V50-V94 WeakPolarHBondContact O-CG2 3.3Å; I51-V94 PolarHBondContact O-N 3.49Å; V94-E96 VanDerWaalsContact C-N 3.3Å
95G97.6Very high98.2Very high62 Ų6220.1 Ų20.164%0.63911%0.113SC*.THydrogen-bonded Turntrans86.9-14.4-17700000114.6T40 K93T40-G95 PolarHBondContact O-N 3.34Å; K93-G95 PolarHBondContact O-N 2.97Å
96E98.3Very high98.2Very high26 Ų2622.3 Ų22.312%0.12113%0.127CC..SBendtrans-90.7149.4-179.3-57.6175.8-175.700111.9W15 A39 T40 R88 V92 K93 V94W15-E96 HydrophobicContact CE3-CG 4.37Å; W15-E96 HydrophobicContact CH2-CG 3.66Å; W15-E96 WeakPolarHBondContact CH2-OE1 3.38Å; W15-E96 VanDerWaalsContact CZ2-OE1 3.24Å; W15-E96 WeakPolarHBondContact CZ2-OE1 3.5Å; W15-E96 HydrophobicContact CZ3-CB 4.27Å; W15-E96 VanDerWaalsContact CZ3-CD 3.45Å; W15-E96 HydrophobicContact CZ3-CG 3.5Å; A39-E96 WeakPolarHBondContact CA-O 3.2Å; T40-E96 PolarHBondContact N-O 3.07Å; R88-E96 IonicContact CZ-OE2 3.86Å; R88-E96 IonicContact NH1-OE2 3.45Å; R88-E96 PolarHBondContact NH1-OE2 2.97Å; R88-E96 IonicContact NH2-OE2 3.62Å; V92-E96 HydrophobicContact CG1-CB 3.82Å; K93-E96 HydrophobicContact CB-CG 3.99Å; K93-E96 WeakPolarHBondContact CB-OE1 3.02Å; K93-E96 PolarHBondContact N-OE2 3.19Å; K93-E96 WeakPolarHBondContact O-CB 3.27Å; K93-E96 PolarHBondContact O-N 3.17Å; V94-E96 VanDerWaalsContact C-N 3.3Å
97A98.2Very high98.2Very high21 Ų2129 Ų2917%0.17416%0.158CC..EExtended strand (participates in β ladder)trans-74.3125.417600000111.2I37 G38 V100I37-A97 HydrophobicContact CG2-CB 3.78Å; G38-A97 CarbonylContact O-C 3.53Å; G38-A97 WeakPolarHBondContact O-CA 3.14Å; A97-V100 HydrophobicContact CB-CG2 4.02Å
98S97.9Very high98.1Very high6 Ų636.7 Ų36.74%0.04219%0.187CC..EExtended strand (participates in β ladder)trans-93-22.6167.357.50000112.4G38 Y55 H87 R88G38-S98 PolarHBondContact O-N 2.66Å; G38-S98 PolarHBondContact O-OG 3.48Å; Y55-S98 VanDerWaalsContact CE2-CB 3.4Å; Y55-S98 VanDerWaalsContact CZ-CB 3.49Å; Y55-S98 WeakPolarHBondContact OH-CB 3.42Å; Y55-S98 PolarHBondContact OH-OG 3.43Å; H87-S98 CarbonylContact C-O 3.53Å; H87-S98 WeakPolarHBondContact CA-O 3.48Å; H87-S98 PolarHBondContact CE1-O 2.96Å; H87-S98 PolarHBondContact ND1-O 2.73Å; R88-S98 PolarHBondContact N-O 2.82Å
99V98.3Very high98.1Very high11 Ų1141.6 Ų41.67%0.06721%0.21CC..EExtended strand (participates in β ladder)trans-144138.3175.658.60000110.4F36 G38 H86 L122F36-V99 HydrophobicContact CD1-CG1 4.34Å; F36-V99 HydrophobicContact CE1-CG1 3.75Å; G38-V99 PolarHBondContact N-O 2.82Å; G38-V99 PolarHBondContact O-N 3.37Å; H86-V99 WeakPolarHBondContact O-CA 3.41Å; V99-L122 HydrophobicContact CG2-CD2 4.03Å
100V98.8Very high98.1Very high0 Ų043.7 Ų43.70%022%0.221CC..EExtended strand (participates in β ladder)trans-129126.5168.4-174.70000107.6L16 V18 V21 V35 F36 I37 H86 A97L16-V100 HydrophobicContact CB-CG2 3.8Å; L16-V100 HydrophobicContact CD1-CB 4.44Å; L16-V100 HydrophobicContact CD1-CG2 3.93Å; V18-V100 HydrophobicContact CG2-CG1 4.3Å; V18-V100 HydrophobicContact CG2-CG2 4.24Å; V21-V100 HydrophobicContact CB-CG1 3.86Å; V21-V100 HydrophobicContact CG1-CG1 3.83Å; V21-V100 HydrophobicContact CG2-CB 4.14Å; V21-V100 HydrophobicContact CG2-CG1 3.91Å; V35-V100 HydrophobicContact CG1-CG1 4.36Å; F36-V100 WeakPolarHBondContact O-CA 3.27Å; I37-V100 HydrophobicContact CG1-CG1 4.45Å; I37-V100 HydrophobicContact CG2-CG2 4.48Å; H86-V100 PolarHBondContact N-O 2.56Å; H86-V100 PolarHBondContact O-N 3.49Å; A97-V100 HydrophobicContact CB-CG2 4.02Å
101M98.7Very high98.1Very high0 Ų043.4 Ų43.40%022%0.218CC..EExtended strand (participates in β ladder)trans-127.6138.6177.9-179.8-179.3-49.300109.4V35 F36 C84 I85 I103 I115 A118 V119 L122V35-M101 CarbonylContact C-O 3.5Å; V35-M101 VanDerWaalsContact CA-O 3.3Å; V35-M101 WeakPolarHBondContact CA-O 3.39Å; F36-M101 PolarHBondContact N-O 3.11Å; F36-M101 PolarHBondContact O-N 2.74Å; C84-M101 CarbonylContact O-C 3.55Å; C84-M101 VanDerWaalsContact O-CA 3.25Å; C84-M101 WeakPolarHBondContact O-CA 3.39Å; C84-M101 WeakPolarHBondContact O-CG 3.5Å; I85-M101 HydrophobicContact CD1-CE 3.77Å; I85-M101 HydrophobicContact CD1-SD 4.26Å; I85-M101 HydrophobicContact CG1-CB 4.46Å; I85-M101 HydrophobicContact CG1-CE 3.83Å; I85-M101 HydrophobicContact CG1-CG 3.78Å; I85-M101 HydrophobicContact CG1-SD 4.13Å; I85-M101 HydrophobicContact CG2-CE 4.11Å; M101-I103 HydrophobicContact SD-CD1 4.49Å; M101-I115 HydrophobicContact CB-CD1 3.93Å; M101-I115 HydrophobicContact CG-CD1 3.37Å; M101-I115 HydrophobicContact SD-CD1 3.59Å; M101-I115 VanDerWaalsContact SD-CD1 3.59Å; M101-A118 HydrophobicContact CE-CB 4.05Å; M101-A118 HydrophobicContact SD-CB 3.38Å; M101-A118 WeakPolarHBondContact SD-CB 3.03Å; M101-V119 HydrophobicContact CE-CG2 4.27Å; M101-V119 HydrophobicContact SD-CG2 4.44Å; M101-L122 HydrophobicContact CE-CB 4.49Å; M101-L122 HydrophobicContact CE-CD2 4.02Å
102A98.8Very high98.2Very high0 Ų043.9 Ų43.90%023%0.225CC..EExtended strand (participates in β ladder)trans-134.8145.6169.600000111.6V21 V25 V33 S34 V35 C84V21-A102 HydrophobicContact CG1-CB 3.56Å; V25-A102 HydrophobicContact CG1-CB 4.29Å; V25-A102 HydrophobicContact CG2-CB 3.63Å; V33-A102 HydrophobicContact CG1-CB 4.07Å; S34-A102 CarbonylContact O-C 3.55Å; S34-A102 VanDerWaalsContact O-CA 3.26Å; S34-A102 WeakPolarHBondContact O-CA 3.4Å; V35-A102 HydrophobicContact CG2-CB 4.08Å; C84-A102 PolarHBondContact N-O 3.24Å; C84-A102 PolarHBondContact O-N 3.42Å
103I98.8Very high98.2Very high0 Ų047.9 Ų47.90%024%0.244CC..EExtended strand (participates in β ladder)trans-134.5129.9177.2-59.2179000108.2V33 S34 L73 L80 H82 I83 M101 A114 I115 A118V33-I103 WeakPolarHBondContact CA-O 3.26Å; S34-I103 PolarHBondContact N-O 3.02Å; S34-I103 PolarHBondContact O-N 3.01Å; L73-I103 HydrophobicContact CD1-CD1 4.14Å; L80-I103 HydrophobicContact CB-CG2 4.27Å; L80-I103 HydrophobicContact CD1-CG2 4.02Å; L80-I103 HydrophobicContact CD2-CG2 3.68Å; L80-I103 HydrophobicContact CG-CG2 4.18Å; H82-I103 WeakPolarHBondContact O-CA 3.48Å; I83-I103 HydrophobicContact CG1-CG1 4.25Å; I83-I103 HydrophobicContact CG1-CG2 4.28Å; I83-I103 HydrophobicContact CG2-CG1 4.27Å; M101-I103 HydrophobicContact SD-CD1 4.49Å; I103-A114 HydrophobicContact CD1-CB 4.07Å; I103-I115 HydrophobicContact CB-CD1 4.46Å; I103-I115 HydrophobicContact CD1-CB 4.32Å; I103-I115 HydrophobicContact CD1-CD1 3.93Å; I103-I115 HydrophobicContact CG1-CD1 3.81Å; I103-A118 HydrophobicContact CD1-CB 4.21Å
104S98.7Very high98.2Very high0 Ų042.3 Ų42.30%022%0.219CC..EExtended strand (participates in β ladder)trans-102.2140.8175.462.70000112.7V25 A32 L81 H82V25-S104 WeakPolarHBondContact O-CB 3.12Å; V25-S104 PolarHBondContact O-OG 3.09Å; A32-S104 WeakPolarHBondContact O-CA 3.48Å; L81-S104 PolarHBondContact N-O 3.4Å; H82-S104 WeakPolarHBondContact CB-OG 3.41Å; H82-S104 PolarHBondContact N-OG 3.41Å; H82-S104 VanDerWaalsContact N-OG 3.1Å; H82-S104 PolarHBondContact O-N 3.27Å
105S98.4Very high98.2Very high0 Ų041.4 Ų41.40%021%0.213CC..EExtended strand (participates in β ladder)trans-145.5153.1-179.159.90000111.2C30 G31 A32 H107 G111C30-S105 CarbonylContact C-O 3.58Å; C30-S105 WeakPolarHBondContact CA-O 3.32Å; C30-S105 WeakPolarHBondContact CB-O 3.43Å; G31-S105 PolarHBondContact N-O 2.86Å; A32-S105 PolarHBondContact N-O 2.92Å; A32-S105 VanDerWaalsContact N-O 3.13Å; A32-S105 PolarHBondContact O-N 3.48Å; S105-H107 WeakPolarHBondContact CB-O 3.38Å; S105-H107 PolarHBondContact O-N 2.93Å; S105-H107 PolarHBondContact OG-O 3.3Å; S105-G111 PolarHBondContact OG-N 2.83Å
106P97.9Very high98.2Very high47 Ų4744.5 Ų44.531%0.30521%0.211SC..SBendtrans-54.3-41.1173.5-28.635.4000112.9G31 S79G31-P106 WeakPolarHBondContact CA-O 3.35Å; G31-P106 PolarHBondContact N-O 2.82Å; G31-P106 VanDerWaalsContact N-O 3.15Å; S79-P106 WeakPolarHBondContact O-CD 3.31Å
107H97.4Very high98.2Very high142 Ų14245.9 Ų45.966%0.65722%0.217SC*.SBendtrans-129.8149.4179.4-57.3-56.5000111S105 Q109S105-H107 WeakPolarHBondContact CB-O 3.38Å; S105-H107 PolarHBondContact O-N 2.93Å; S105-H107 PolarHBondContact OG-O 3.3Å; H107-Q109 VanDerWaalsContact C-N 3.29Å; H107-Q109 PolarHBondContact O-N 3.31Å
108R97.8Very high98.2Very high176 Ų17644.9 Ų44.966%0.66421%0.209SC*.Hα-helixtrans-58.9-32.7-170.968.8-175.2178.7-79.2-4.6115.2A32 G111 Q112A32-R108 HydrophobicContact CB-CB 3.96Å; R108-G111 PolarHBondContact O-N 2.96Å; R108-Q112 WeakPolarHBondContact O-CB 3.31Å; R108-Q112 VanDerWaalsContact O-CG 3.23Å; R108-Q112 WeakPolarHBondContact O-CG 3.39Å; R108-Q112 PolarHBondContact O-N 2.94Å
109Q98.1Very high98.2Very high120 Ų12045.1 Ų45.156%0.56121%0.211SC*.Hα-helixtrans-60.7-55.7-169.7-179.2173.9-4.500111.6H107 G111 Q112 E113H107-Q109 VanDerWaalsContact C-N 3.29Å; H107-Q109 PolarHBondContact O-N 3.31Å; Q109-G111 VanDerWaalsContact C-N 3.3Å; Q109-G111 PolarHBondContact O-N 3.28Å; Q109-Q112 PolarHBondContact O-N 2.88Å; Q109-Q112 VanDerWaalsContact O-N 3.13Å; Q109-E113 VanDerWaalsContact CG-OE1 3.29Å; Q109-E113 WeakPolarHBondContact CG-OE1 3.35Å; Q109-E113 PolarHBondContact NE2-OE1 2.92Å; Q109-E113 PolarHBondContact O-N 2.63Å
110D97.4Very high98Very high48 Ų4847.5 Ų47.526%0.25723%0.225SC..Hα-helixtrans-58.8-42.8-179.4-64.8-21000111.6W77 S79 L80 Q112 E113 A114W77-D110 HydrophobicContact CB-CB 4.47Å; W77-D110 HydrophobicContact CG-CB 4.45Å; S79-D110 WeakPolarHBondContact CB-OD2 3.42Å; S79-D110 WeakPolarHBondContact OG-CB 3.34Å; S79-D110 VanDerWaalsContact OG-CG 3.29Å; S79-D110 PolarHBondContact OG-OD2 3.12Å; L80-D110 HydrophobicContact CD2-CB 4.13Å; D110-Q112 PolarHBondContact O-N 3.45Å; D110-E113 PolarHBondContact O-N 3.36Å; D110-A114 WeakPolarHBondContact O-CB 3.36Å; D110-A114 PolarHBondContact O-N 3.16Å
111G98.1Very high97.8Very high0 Ų050.7 Ų50.70%024%0.24CC..Hα-helixtrans-63.5-39.9177.700000113S34 S105 R108 Q109 I115S34-G111 VanDerWaalsContact CB-O 3.28Å; S34-G111 WeakPolarHBondContact CB-O 3.38Å; S34-G111 PolarHBondContact OG-O 3.01Å; S105-G111 PolarHBondContact OG-N 2.83Å; R108-G111 PolarHBondContact O-N 2.96Å; Q109-G111 VanDerWaalsContact C-N 3.3Å; Q109-G111 PolarHBondContact O-N 3.28Å; G111-I115 WeakPolarHBondContact O-CB 3.24Å; G111-I115 WeakPolarHBondContact O-CG2 2.92Å; G111-I115 PolarHBondContact O-N 2.69Å
112Q98.4Very high97.6Very high110 Ų11051.3 Ų51.351%0.51424%0.243SC..Hα-helixtrans-68.7-42.8178.4-74.8173.4-26.600112.3S34 R108 Q109 D110 I115 Q116S34-Q112 PolarHBondContact OG-N 2.93Å; R108-Q112 WeakPolarHBondContact O-CB 3.31Å; R108-Q112 VanDerWaalsContact O-CG 3.23Å; R108-Q112 WeakPolarHBondContact O-CG 3.39Å; R108-Q112 PolarHBondContact O-N 2.94Å; Q109-Q112 PolarHBondContact O-N 2.88Å; Q109-Q112 VanDerWaalsContact O-N 3.13Å; D110-Q112 PolarHBondContact O-N 3.45Å; Q112-I115 VanDerWaalsContact O-CG2 3.32Å; Q112-I115 WeakPolarHBondContact O-CG2 3.38Å; Q112-Q116 PolarHBondContact O-N 2.93Å
113E98.5Very high97.2Very high84 Ų8455.3 Ų55.339%0.39326%0.26SS..Hα-helixtrans-69-41.5176.6-67.6176.9-163.900111.2W77 Q109 D110 Q116 H117W77-E113 HydrophobicContact CZ2-CB 3.9Å; W77-E113 PolarHBondContact NE1-OE2 3.17Å; Q109-E113 VanDerWaalsContact CG-OE1 3.29Å; Q109-E113 WeakPolarHBondContact CG-OE1 3.35Å; Q109-E113 PolarHBondContact NE2-OE1 2.92Å; Q109-E113 PolarHBondContact O-N 2.63Å; D110-E113 PolarHBondContact O-N 3.36Å; E113-Q116 PolarHBondContact O-N 3.13Å; E113-H117 PolarHBondContact O-N 3.04Å; E113-H117 VanDerWaalsContact O-N 3.08Å
114A98.4Very high96.7Very high0 Ų055.9 Ų55.90%027%0.265CS..Hα-helixtrans-65.5-43.9179.700000112.6L73 W77 L80 I103 D110 Q116 H117 A118L73-A114 HydrophobicContact CD2-CB 4.47Å; W77-A114 HydrophobicContact CD2-CB 4.04Å; W77-A114 HydrophobicContact CE3-CB 3.89Å; W77-A114 HydrophobicContact CZ3-CB 4.24Å; L80-A114 HydrophobicContact CD1-CB 3.5Å; L80-A114 HydrophobicContact CD2-CB 3.97Å; L80-A114 HydrophobicContact CG-CB 4.32Å; I103-A114 HydrophobicContact CD1-CB 4.07Å; D110-A114 WeakPolarHBondContact O-CB 3.36Å; D110-A114 PolarHBondContact O-N 3.16Å; A114-Q116 VanDerWaalsContact C-N 3.32Å; A114-Q116 PolarHBondContact O-N 2.64Å; A114-H117 PolarHBondContact O-N 3.18Å; A114-A118 WeakPolarHBondContact O-CB 2.99Å; A114-A118 PolarHBondContact O-N 3.44Å
115I98.5Very high96.1Very high17 Ų1756.2 Ų56.29%0.08727%0.267CS..Hα-helixtrans-63-41.1-179.9-164.278.5000111F36 M101 I103 G111 Q112 H117 A118 V119F36-I115 HydrophobicContact CB-CD1 4.22Å; F36-I115 HydrophobicContact CB-CG1 3.75Å; M101-I115 HydrophobicContact CB-CD1 3.93Å; M101-I115 HydrophobicContact CG-CD1 3.37Å; M101-I115 HydrophobicContact SD-CD1 3.59Å; M101-I115 VanDerWaalsContact SD-CD1 3.59Å; I103-I115 HydrophobicContact CB-CD1 4.46Å; I103-I115 HydrophobicContact CD1-CB 4.32Å; I103-I115 HydrophobicContact CD1-CD1 3.93Å; I103-I115 HydrophobicContact CG1-CD1 3.81Å; G111-I115 WeakPolarHBondContact O-CB 3.24Å; G111-I115 WeakPolarHBondContact O-CG2 2.92Å; G111-I115 PolarHBondContact O-N 2.69Å; Q112-I115 VanDerWaalsContact O-CG2 3.32Å; Q112-I115 WeakPolarHBondContact O-CG2 3.38Å; I115-H117 PolarHBondContact O-N 3.13Å; I115-A118 PolarHBondContact O-N 3.15Å; I115-V119 WeakPolarHBondContact O-CG2 3.34Å; I115-V119 PolarHBondContact O-N 3.22Å; I115-V119 VanDerWaalsContact O-N 3.09Å
116Q97.8Very high95.6Very high127 Ų12756.4 Ų56.459%0.59327%0.269SS*.Hα-helixtrans-61.7-47177179.161.835.900110.5Q112 E113 A114 T120Q112-Q116 PolarHBondContact O-N 2.93Å; E113-Q116 PolarHBondContact O-N 3.13Å; A114-Q116 VanDerWaalsContact C-N 3.32Å; A114-Q116 PolarHBondContact O-N 2.64Å; Q116-T120 PolarHBondContact O-N 3.37Å; Q116-T120 PolarHBondContact O-OG1 3.33Å
117H98Very high95.3Very high54 Ų5454.4 Ų54.425%0.2526%0.256CS..Hα-helixtrans-63.7-42.9177.8-172.772.8000112.1R76 W77 E113 A114 I115 V119 T120 Q121R76-H117 PolarHBondContact NH1-CE1 3.31Å; R76-H117 PolarHBondContact NH1-ND1 3.47Å; W77-H117 HydrophobicContact CH2-CB 3.62Å; W77-H117 AromaticContact CH2-CG 3.79Å; W77-H117 HydrophobicContact CZ3-CB 4.09Å; W77-H117 AromaticContact CZ3-CD2 3.91Å; E113-H117 PolarHBondContact O-N 3.04Å; E113-H117 VanDerWaalsContact O-N 3.08Å; A114-H117 PolarHBondContact O-N 3.18Å; I115-H117 PolarHBondContact O-N 3.13Å; H117-V119 PolarHBondContact O-N 3.42Å; H117-T120 PolarHBondContact O-N 3.4Å; H117-Q121 WeakPolarHBondContact NE2-CG 3.48Å; H117-Q121 WeakPolarHBondContact O-CG 3.36Å; H117-Q121 PolarHBondContact O-N 2.93Å
118A98Very high95.1Very high0 Ų048.8 Ų48.80%023%0.231CC..Hα-helixtrans-60.5-43-178.500000112.2L69 L73 M101 I103 A114 I115 Q121 L122L69-A118 HydrophobicContact CD2-CB 4.45Å; L73-A118 HydrophobicContact CD1-CB 3.67Å; L73-A118 HydrophobicContact CD2-CB 4.1Å; L73-A118 HydrophobicContact CG-CB 4.49Å; M101-A118 HydrophobicContact CE-CB 4.05Å; M101-A118 HydrophobicContact SD-CB 3.38Å; M101-A118 WeakPolarHBondContact SD-CB 3.03Å; I103-A118 HydrophobicContact CD1-CB 4.21Å; A114-A118 WeakPolarHBondContact O-CB 2.99Å; A114-A118 PolarHBondContact O-N 3.44Å; I115-A118 PolarHBondContact O-N 3.15Å; A118-Q121 PolarHBondContact O-N 3Å; A118-L122 VanDerWaalsContact O-CB 3.24Å; A118-L122 WeakPolarHBondContact O-CB 3.12Å; A118-L122 PolarHBondContact O-N 3.43Å
119V96.4Very high94.8Very high12 Ų1245.8 Ų45.87%0.07322%0.22CC..Hα-helixtrans-64.1-43.9177.3174.10000111.5F36 M101 I115 H117 L122 K123F36-V119 HydrophobicContact CB-CG2 3.85Å; F36-V119 HydrophobicContact CD1-CB 4.44Å; F36-V119 HydrophobicContact CD1-CG1 4.2Å; F36-V119 HydrophobicContact CD1-CG2 3.33Å; F36-V119 HydrophobicContact CD2-CG2 3.95Å; F36-V119 HydrophobicContact CE1-CB 4.46Å; F36-V119 HydrophobicContact CE1-CG1 3.74Å; F36-V119 HydrophobicContact CE1-CG2 3.78Å; F36-V119 HydrophobicContact CE2-CG1 4.18Å; F36-V119 HydrophobicContact CE2-CG2 4.36Å; F36-V119 HydrophobicContact CG-CG2 3.41Å; F36-V119 VanDerWaalsContact CG-CG2 3.41Å; F36-V119 HydrophobicContact CZ-CG1 3.75Å; F36-V119 HydrophobicContact CZ-CG2 4.28Å; M101-V119 HydrophobicContact CE-CG2 4.27Å; M101-V119 HydrophobicContact SD-CG2 4.44Å; I115-V119 WeakPolarHBondContact O-CG2 3.34Å; I115-V119 PolarHBondContact O-N 3.22Å; I115-V119 VanDerWaalsContact O-N 3.09Å; H117-V119 PolarHBondContact O-N 3.42Å; V119-L122 PolarHBondContact O-N 2.92Å; V119-K123 HydrophobicContact CG1-CD 4.4Å; V119-K123 WeakPolarHBondContact O-CG 3.46Å; V119-K123 PolarHBondContact O-N 3.27Å; V119-K123 VanDerWaalsContact O-N 3.11Å
120T95.3Very high94.6Very high60 Ų6043.3 Ų43.337%0.36821%0.207SC..Hα-helixtrans-61-46.1176-62.20000111.2Q116 H117 K123 A124Q116-T120 PolarHBondContact O-N 3.37Å; Q116-T120 PolarHBondContact O-OG1 3.33Å; H117-T120 PolarHBondContact O-N 3.4Å; T120-K123 PolarHBondContact O-N 3.08Å; T120-A124 WeakPolarHBondContact O-CB 3.37Å; T120-A124 PolarHBondContact O-N 2.94Å
121Q95.2Very high94.4Very high67 Ų6743.4 Ų43.431%0.31321%0.205SC..Hα-helixtrans-68.5-40.8179.9-67.5-54.8-61.300112.4L69 H117 A118 K123 A124 S125L69-Q121 HydrophobicContact CD1-CB 3.56Å; L69-Q121 HydrophobicContact CD1-CG 4.15Å; H117-Q121 WeakPolarHBondContact NE2-CG 3.48Å; H117-Q121 WeakPolarHBondContact O-CG 3.36Å; H117-Q121 PolarHBondContact O-N 2.93Å; A118-Q121 PolarHBondContact O-N 3Å; Q121-K123 VanDerWaalsContact C-N 3.32Å; Q121-K123 PolarHBondContact O-N 3.43Å; Q121-A124 PolarHBondContact O-N 3.49Å; Q121-A124 VanDerWaalsContact O-N 3.12Å; Q121-S125 WeakPolarHBondContact O-CB 3.23Å; Q121-S125 PolarHBondContact O-N 3.09Å; Q121-S125 PolarHBondContact O-OG 2.8Å
122L93.5Very high94.3Very high13 Ų1344.3 Ų44.37%0.06821%0.209CC..Hα-helixtrans-54.6-51.2175.6176.872.4000110.4L66 L69 I85 V99 M101 A118 V119 A124 S125 A126L66-L122 HydrophobicContact CD2-CD1 3.33Å; L69-L122 HydrophobicContact CD2-CB 4.35Å; I85-L122 HydrophobicContact CG2-CD2 4.45Å; V99-L122 HydrophobicContact CG2-CD2 4.03Å; M101-L122 HydrophobicContact CE-CB 4.49Å; M101-L122 HydrophobicContact CE-CD2 4.02Å; A118-L122 VanDerWaalsContact O-CB 3.24Å; A118-L122 WeakPolarHBondContact O-CB 3.12Å; A118-L122 PolarHBondContact O-N 3.43Å; V119-L122 PolarHBondContact O-N 2.92Å; L122-A124 VanDerWaalsContact C-N 3.29Å; L122-A124 PolarHBondContact O-N 2.87Å; L122-S125 PolarHBondContact O-N 3.5Å; L122-A126 HydrophobicContact CD1-CB 3.75Å; L122-A126 HydrophobicContact CG-CB 4.38Å; L122-A126 WeakPolarHBondContact O-CB 3.44Å; L122-A126 PolarHBondContact O-N 3.34Å
123K89.7Confident94.2Very high84 Ų8440.3 Ų40.337%0.36519%0.192SC..Hα-helixtrans-63-37178.3-73.4-177.9-177.8-179.70112.1V119 T120 Q121 N144 E146V119-K123 HydrophobicContact CG1-CD 4.4Å; V119-K123 WeakPolarHBondContact O-CG 3.46Å; V119-K123 PolarHBondContact O-N 3.27Å; V119-K123 VanDerWaalsContact O-N 3.11Å; T120-K123 PolarHBondContact O-N 3.08Å; Q121-K123 VanDerWaalsContact C-N 3.32Å; Q121-K123 PolarHBondContact O-N 3.43Å; K123-N144 VanDerWaalsContact C-ND2 3.31Å; K123-N144 WeakPolarHBondContact CA-ND2 3.13Å; K123-N144 WeakPolarHBondContact CB-ND2 3.34Å; K123-N144 PolarHBondContact O-ND2 3.37Å; K123-E146 HydrophobicContact CB-CB 4.42Å; K123-E146 WeakPolarHBondContact CB-OE2 3.49Å; K123-E146 WeakPolarHBondContact CD-OE2 3.33Å
124A88.5Confident94.1Very high12 Ų1236.3 Ų36.310%0.09917%0.174CC..Hα-helixtrans-75.6-21.4-179.600000115.1T120 Q121 L122 E146 S148T120-A124 WeakPolarHBondContact O-CB 3.37Å; T120-A124 PolarHBondContact O-N 2.94Å; Q121-A124 PolarHBondContact O-N 3.49Å; Q121-A124 VanDerWaalsContact O-N 3.12Å; L122-A124 VanDerWaalsContact C-N 3.29Å; L122-A124 PolarHBondContact O-N 2.87Å; A124-E146 WeakPolarHBondContact CA-O 3.34Å; A124-E146 WeakPolarHBondContact CB-O 3.44Å; A124-S148 PolarHBondContact O-N 3.34Å; A124-S148 PolarHBondContact O-OG 3.48Å
125S86.2Confident93.8Very high7 Ų740.5 Ų40.55%0.04920%0.196CC..Hα-helixtrans-131.1-16.3-166.265.80000116.2Q121 L122 W149Q121-S125 WeakPolarHBondContact O-CB 3.23Å; Q121-S125 PolarHBondContact O-N 3.09Å; Q121-S125 PolarHBondContact O-OG 2.8Å; L122-S125 PolarHBondContact O-N 3.5Å; S125-W149 WeakPolarHBondContact O-CH2 3.28Å; S125-W149 WeakPolarHBondContact O-CZ3 3.42Å
126A88.2Confident93.4Very high4 Ų443 Ų433%0.03321%0.212CC..SBendtrans-86.5125.9177.700000111L122 I128L122-A126 HydrophobicContact CD1-CB 3.75Å; L122-A126 HydrophobicContact CG-CB 4.38Å; L122-A126 WeakPolarHBondContact O-CB 3.44Å; L122-A126 PolarHBondContact O-N 3.34Å; A126-I128 HydrophobicContact CB-CD1 3.98Å; A126-I128 HydrophobicContact CB-CG1 4.05Å; A126-I128 PolarHBondContact O-N 3.35Å
127P91.6Very high92.8Very high5 Ų545.3 Ų45.33%0.03222%0.223CC..  trans-7570.9176.931.6-36.6000110.5A57 Y58 M61 V62 W129 W149A57-P127 WeakPolarHBondContact CA-O 3.39Å; Y58-P127 PolarHBondContact N-O 3.35Å; Y58-P127 VanDerWaalsContact N-O 3.13Å; M61-P127 HydrophobicContact CB-CG 3.86Å; M61-P127 HydrophobicContact CG-CG 3.77Å; M61-P127 HydrophobicContact SD-CB 4.42Å; M61-P127 HydrophobicContact SD-CG 3.85Å; V62-P127 HydrophobicContact CG2-CG 3.81Å; P127-W129 HydrophobicContact CB-CH2 3.68Å; P127-W129 HydrophobicContact CB-CZ2 3.91Å; P127-W129 HydrophobicContact CB-CZ3 4.33Å; P127-W129 VanDerWaalsContact O-CZ3 3.27Å; P127-W129 WeakPolarHBondContact O-CZ3 3.32Å; P127-W149 HydrophobicContact CB-CH2 4.46Å; P127-W149 HydrophobicContact CB-CZ2 4.4Å
128I92.8Very high92.2Very high24 Ų2447.6 Ų47.612%0.12323%0.233CC..EExtended strand (participates in β ladder)trans-119.9117.9176.2-56.5175.7000107Y55 E56 A57 V62 H87 A126Y55-I128 HydrophobicContact CD1-CG2 3.88Å; E56-I128 CarbonylContact O-C 3.55Å; E56-I128 WeakPolarHBondContact O-CA 3.33Å; A57-I128 HydrophobicContact CB-CG1 4.06Å; V62-I128 HydrophobicContact CG1-CD1 4.19Å; V62-I128 HydrophobicContact CG1-CG1 4.49Å; V62-I128 HydrophobicContact CG2-CD1 4.31Å; V62-I128 HydrophobicContact CG2-CG1 3.71Å; H87-I128 HydrophobicContact CB-CD1 4.45Å; A126-I128 HydrophobicContact CB-CD1 3.98Å; A126-I128 HydrophobicContact CB-CG1 4.05Å; A126-I128 PolarHBondContact O-N 3.35Å
129W93.3Very high91.4Very high114 Ų11450.2 Ų50.243%0.43225%0.252SS..EExtended strand (participates in β ladder)trans-104.1143.7-178.9-57.4-88.3000110.2Y55 E56 P127 W141Y55-W129 WeakPolarHBondContact CA-O 3.4Å; E56-W129 PolarHBondContact N-O 2.89Å; E56-W129 PolarHBondContact O-N 2.77Å; P127-W129 HydrophobicContact CB-CH2 3.68Å; P127-W129 HydrophobicContact CB-CZ2 3.91Å; P127-W129 HydrophobicContact CB-CZ3 4.33Å; P127-W129 VanDerWaalsContact O-CZ3 3.27Å; P127-W129 WeakPolarHBondContact O-CZ3 3.32Å; W129-W141 HydrophobicContact CB-CE3 4.21Å; W129-W141 HydrophobicContact CB-CZ3 3.8Å
130K93.3Very high90.8Very high67 Ų6751.6 Ų51.629%0.29126%0.262SS..EExtended strand (participates in β ladder)trans-120.1137.5176.668-176.6177.5175.30110.2L53 Q54 Y55 K142L53-K130 HydrophobicContact CD1-CD 4.45Å; Q54-K130 CarbonylContact O-C 3.47Å; Q54-K130 WeakPolarHBondContact O-CA 3.41Å; Y55-K130 HydrophobicContact CD1-CB 3.87Å; Y55-K130 HydrophobicContact CE1-CB 3.6Å; K130-K142 HydrophobicContact CG-CB 4.12Å; K130-K142 PolarHBondContact O-N 2.52Å
131K93.8Very high90.3Very high51 Ų5154.8 Ų54.822%0.22227%0.268CS..EExtended strand (participates in β ladder)trans-114.9123.4171.3-162.1-171.2-163.9-168.60108.7L53 Q54 S139 S140 W141L53-K131 CarbonylContact C-O 3.58Å; L53-K131 VanDerWaalsContact CA-O 3.29Å; L53-K131 WeakPolarHBondContact CA-O 3.32Å; Q54-K131 HydrophobicContact CB-CB 4.17Å; Q54-K131 PolarHBondContact N-O 2.86Å; Q54-K131 PolarHBondContact O-N 3.03Å; K131-S139 VanDerWaalsContact CE-CB 3.41Å; K131-S139 WeakPolarHBondContact CE-OG 3.35Å; K131-S139 PolarHBondContact NZ-OG 2.93Å; K131-S140 CarbonylContact C-O 3.45Å; K131-S140 WeakPolarHBondContact CA-O 3.4Å; K131-S140 WeakPolarHBondContact CG-O 3.02Å; K131-W141 HydrophobicContact CB-CD2 3.89Å; K131-W141 HydrophobicContact CB-CE3 3.7Å; K131-W141 HydrophobicContact CB-CH2 4.27Å; K131-W141 HydrophobicContact CB-CZ2 4.43Å; K131-W141 HydrophobicContact CB-CZ3 3.9Å; K131-W141 HydrophobicContact CD-CD2 4.18Å; K131-W141 HydrophobicContact CD-CZ2 4.1Å; K131-W141 HydrophobicContact CG-CD2 3.84Å; K131-W141 HydrophobicContact CG-CE3 4.19Å; K131-W141 HydrophobicContact CG-CG 4.07Å
132E95.8Very high89.4Confident19 Ų1954.7 Ų54.79%0.08927%0.266CS..EExtended strand (participates in β ladder)trans-72.4134.4170.7-76.5170.5-167.100109.7V50 L53 Y134 S139 S140 K142V50-E132 HydrophobicContact CG2-CB 4.29Å; V50-E132 HydrophobicContact CG2-CG 4.15Å; L53-E132 HydrophobicContact CD2-CB 4.21Å; L53-E132 HydrophobicContact CD2-CG 3.47Å; L53-E132 VanDerWaalsContact CD2-CG 3.47Å; E132-Y134 HydrophobicContact CB-CE1 4.32Å; E132-Y134 HydrophobicContact CB-CE2 4.37Å; E132-Y134 PolarHBondContact OE2-OH 2.83Å; E132-S139 CarbonylContact O-C 3.56Å; E132-S139 WeakPolarHBondContact O-CA 3.38Å; E132-S139 WeakPolarHBondContact O-CB 3.44Å; E132-S140 PolarHBondContact N-O 3.07Å; E132-S140 PolarHBondContact O-N 2.91Å; E132-K142 HydrophobicContact CG-CG 4Å; E132-K142 VanDerWaalsContact OE1-CE 3.24Å; E132-K142 WeakPolarHBondContact OE1-CE 3.06Å; E132-K142 WeakPolarHBondContact OE1-CG 3.41Å; E132-K142 WeakPolarHBondContact OE2-CE 3.42Å; E132-K142 IonicContact OE2-NZ 3.72Å
133V95.4Very high88.3Confident26 Ų2661.7 Ų61.716%0.15830%0.299CS..EExtended strand (participates in β ladder)trans-117.5129.4173.4-178.70000108.2I51 G52 W91I51-V133 HydrophobicContact CD1-CG1 4.16Å; I51-V133 HydrophobicContact CG1-CB 4.48Å; I51-V133 HydrophobicContact CG1-CG1 4.15Å; I51-V133 VanDerWaalsContact CG1-O 3.25Å; I51-V133 WeakPolarHBondContact CG1-O 3.37Å; I51-V133 PolarHBondContact N-O 3.39Å; G52-V133 PolarHBondContact O-N 3.2Å; W91-V133 HydrophobicContact CH2-CB 3.89Å; W91-V133 HydrophobicContact CH2-CG1 4.09Å; W91-V133 HydrophobicContact CH2-CG2 4.39Å; W91-V133 HydrophobicContact CZ3-CB 3.61Å; W91-V133 HydrophobicContact CZ3-CG1 4.06Å; W91-V133 HydrophobicContact CZ3-CG2 3.61Å
134Y95.6Very high87.2Confident0 Ų059.3 Ų59.30%029%0.29CS..EExtended strand (participates in β ladder)trans-102.4161.9-172.2-55.3-78.6000112.2V45 R48 K49 V50 E132 T136 Q137 E138V45-Y134 HydrophobicContact CB-CE1 3.95Å; V45-Y134 HydrophobicContact CG2-CE1 4.18Å; R48-Y134 HydrophobicContact CB-CD1 3.76Å; R48-Y134 HydrophobicContact CB-CE1 4.4Å; R48-Y134 HydrophobicContact CB-CG 4.05Å; K49-Y134 CarbonylContact O-C 3.57Å; K49-Y134 VanDerWaalsContact O-CA 3.27Å; K49-Y134 WeakPolarHBondContact O-CA 3.22Å; V50-Y134 HydrophobicContact CG2-CD1 3.95Å; V50-Y134 HydrophobicContact CG2-CE1 3.73Å; E132-Y134 HydrophobicContact CB-CE1 4.32Å; E132-Y134 HydrophobicContact CB-CE2 4.37Å; E132-Y134 PolarHBondContact OE2-OH 2.83Å; Y134-T136 PolarHBondContact O-N 3.44Å; Y134-T136 VanDerWaalsContact O-N 3.13Å; Y134-Q137 WeakPolarHBondContact O-CA 3.27Å; Y134-Q137 PolarHBondContact O-N 3.37Å; Y134-E138 HydrophobicContact CD2-CB 4.15Å; Y134-E138 WeakPolarHBondContact CD2-O 3.44Å; Y134-E138 PolarHBondContact N-O 3.46Å
135N93.1Very high86Confident88 Ų8863.4 Ų63.447%0.47132%0.318SS..THydrogen-bonded Turntrans-58.1-21.5173.865.6-38.2000113.8K49 I51 Q137K49-N135 HydrophobicContact CB-CB 4.32Å; K49-N135 PolarHBondContact N-OD1 2.95Å; K49-N135 PolarHBondContact O-N 3.16Å; K49-N135 PolarHBondContact O-OD1 3.21Å; I51-N135 HydrophobicContact CG2-CB 3.86Å; N135-Q137 PolarHBondContact O-N 2.98Å
136T90.9Very high85.2Confident69 Ų6967 Ų6742%0.42333%0.334SS..THydrogen-bonded Turntrans-79.7-0.4173.258.90000113.7R48 Y134 E138R48-T136 HydrophobicContact CG-CG2 4.38Å; Y134-T136 PolarHBondContact O-N 3.44Å; Y134-T136 VanDerWaalsContact O-N 3.13Å; T136-E138 PolarHBondContact O-N 3.32Å
137Q83.4Confident83.9Confident176 Ų17667.3 Ų67.382%0.82234%0.335SS*.SBendtrans68.20.8-171-50-178.928.100115.1Y134 N135Y134-Q137 WeakPolarHBondContact O-CA 3.27Å; Y134-Q137 PolarHBondContact O-N 3.37Å; N135-Q137 PolarHBondContact O-N 2.98Å
138E85.4Confident82.2Confident101 Ų10169.7 Ų69.747%0.47235%0.352SS..  trans-66.5159.4167.4-66.6173.9-174.400110.9R48 Y134 T136R48-E138 WeakPolarHBondContact CD-OE2 3.34Å; R48-E138 IonicContact CZ-OE2 3.89Å; R48-E138 IonicContact NE-OE2 2.88Å; R48-E138 IonicContact NH1-OE2 3.13Å; R48-E138 PolarHBondContact NH1-OE2 3.49Å; Y134-E138 HydrophobicContact CD2-CB 4.15Å; Y134-E138 WeakPolarHBondContact CD2-O 3.44Å; Y134-E138 PolarHBondContact N-O 3.46Å; T136-E138 PolarHBondContact O-N 3.32Å
139S82.8Confident80.5Confident55 Ų5573 Ų7339%0.38536%0.363SS..EExtended strand (participates in β ladder)trans-146.1145.3176.354.60000112.7K131 E132K131-S139 VanDerWaalsContact CE-CB 3.41Å; K131-S139 WeakPolarHBondContact CE-OG 3.35Å; K131-S139 PolarHBondContact NZ-OG 2.93Å; E132-S139 CarbonylContact O-C 3.56Å; E132-S139 WeakPolarHBondContact O-CA 3.38Å; E132-S139 WeakPolarHBondContact O-CB 3.44Å
140S83.9Confident78.6Confident42 Ų4269.9 Ų69.929%0.29436%0.359SS..EExtended strand (participates in β ladder)trans-136.2128.6-175.8179.70000110.3K131 E132K131-S140 CarbonylContact C-O 3.45Å; K131-S140 WeakPolarHBondContact CA-O 3.4Å; K131-S140 WeakPolarHBondContact CG-O 3.02Å; E132-S140 PolarHBondContact N-O 3.07Å; E132-S140 PolarHBondContact O-N 2.91Å
141W83.4Confident76.4Confident126 Ų12674.2 Ų74.248%0.47738%0.38SS..EExtended strand (participates in β ladder)trans-71.1134.2173.2-72.5104.4000109.8E56 W129 K131E56-W141 HydrophobicContact CB-CH2 4.45Å; E56-W141 HydrophobicContact CG-CH2 4.18Å; W129-W141 HydrophobicContact CB-CE3 4.21Å; W129-W141 HydrophobicContact CB-CZ3 3.8Å; K131-W141 HydrophobicContact CB-CD2 3.89Å; K131-W141 HydrophobicContact CB-CE3 3.7Å; K131-W141 HydrophobicContact CB-CH2 4.27Å; K131-W141 HydrophobicContact CB-CZ2 4.43Å; K131-W141 HydrophobicContact CB-CZ3 3.9Å; K131-W141 HydrophobicContact CD-CD2 4.18Å; K131-W141 HydrophobicContact CD-CZ2 4.1Å; K131-W141 HydrophobicContact CG-CD2 3.84Å; K131-W141 HydrophobicContact CG-CE3 4.19Å; K131-W141 HydrophobicContact CG-CG 4.07Å
142K76.8Confident74.2Confident66 Ų6681.7 Ų81.729%0.28741%0.407SS..EExtended strand (participates in β ladder)trans-109.4124.7172.5-66.3-62.8-171.1-178.30109.1K130 E132K130-K142 HydrophobicContact CG-CB 4.12Å; K130-K142 PolarHBondContact O-N 2.52Å; E132-K142 HydrophobicContact CG-CG 4Å; E132-K142 VanDerWaalsContact OE1-CE 3.24Å; E132-K142 WeakPolarHBondContact OE1-CE 3.06Å; E132-K142 WeakPolarHBondContact OE1-CG 3.41Å; E132-K142 WeakPolarHBondContact OE2-CE 3.42Å; E132-K142 IonicContact OE2-NZ 3.72Å
143E70.4Confident71.7Confident160 Ų16084.3 Ų84.375%0.74844%0.44SS*.  trans-64.7145.9161.3-70.1-173.1178.500109.5S145E143-S145 PolarHBondContact O-N 3.2Å
144N66.1Low69.2Low33 Ų3386.7 Ų86.718%0.17647%0.469CS..  trans-79116.2167.5-156.8-0.6000107.7K123 E146 C147K123-N144 VanDerWaalsContact C-ND2 3.31Å; K123-N144 WeakPolarHBondContact CA-ND2 3.13Å; K123-N144 WeakPolarHBondContact CB-ND2 3.34Å; K123-N144 PolarHBondContact O-ND2 3.37Å; N144-E146 PolarHBondContact O-N 2.79Å; N144-C147 HydrophobicContact CB-CB 4.23Å; N144-C147 VanDerWaalsContact CB-SG 3.54Å; N144-C147 WeakPolarHBondContact O-CB 3.42Å; N144-C147 PolarHBondContact O-N 3.22Å
145S63.1Low66.7Low99 Ų9990.8 Ų90.869%0.69250%0.503SS*.THydrogen-bonded Turntrans-57.8-20.8178.950.50000112.9E143E143-S145 PolarHBondContact O-N 3.2Å
146E69.8Low64Low83 Ų8392.2 Ų92.239%0.38852%0.52SS..THydrogen-bonded Turntrans-91.8-8.4-178.5-62.7160.1-171.400112.6K123 A124 N144 S148K123-E146 HydrophobicContact CB-CB 4.42Å; K123-E146 WeakPolarHBondContact CB-OE2 3.49Å; K123-E146 WeakPolarHBondContact CD-OE2 3.33Å; A124-E146 WeakPolarHBondContact CA-O 3.34Å; A124-E146 WeakPolarHBondContact CB-O 3.44Å; N144-E146 PolarHBondContact O-N 2.79Å; E146-S148 PolarHBondContact O-N 3.49Å
147C61.5Low61.4Low9 Ų9100.7 Ų100.76%0.06156%0.563CS.*  trans-61.5122.4-177.4-93.60000112.1N144 W149 S150N144-C147 HydrophobicContact CB-CB 4.23Å; N144-C147 VanDerWaalsContact CB-SG 3.54Å; N144-C147 WeakPolarHBondContact O-CB 3.42Å; N144-C147 PolarHBondContact O-N 3.22Å; C147-W149 HydrophobicContact CB-CZ2 4.37Å; C147-W149 PolarHBondContact O-N 3.36Å; C147-W149 WeakPolarHBondContact SG-CZ2 3.29Å; C147-S150 WeakPolarHBondContact CB-OG 3.3Å; C147-S150 PolarHBondContact O-OG 3.09Å
148S55.7Low60.3Low56 Ų5696.9 Ų96.939%0.39255%0.55SS..THydrogen-bonded Turntrans-76.8-18.9-175.259.20000114.5A124 E146A124-S148 PolarHBondContact O-N 3.34Å; A124-S148 PolarHBondContact O-OG 3.48Å; E146-S148 PolarHBondContact O-N 3.49Å
149W58Low59Low93 Ų9396.7 Ų96.735%0.35255%0.554SS.*THydrogen-bonded Turntrans-90.7-24.7175.454.383000114.3S125 P127 C147 Q151 R152S125-W149 WeakPolarHBondContact O-CH2 3.28Å; S125-W149 WeakPolarHBondContact O-CZ3 3.42Å; P127-W149 HydrophobicContact CB-CH2 4.46Å; P127-W149 HydrophobicContact CB-CZ2 4.4Å; C147-W149 HydrophobicContact CB-CZ2 4.37Å; C147-W149 PolarHBondContact O-N 3.36Å; C147-W149 WeakPolarHBondContact SG-CZ2 3.29Å; W149-Q151 PolarHBondContact O-N 3.32Å; W149-R152 PolarHBondContact O-N 3.36Å; W149-R152 VanDerWaalsContact O-N 3.16Å
150S53.2Low57.7Low49 Ų4999 Ų9934%0.34356%0.563SS.*G310 helixtrans-64.9-31.1175.354.90000111C147C147-S150 WeakPolarHBondContact CB-OG 3.3Å; C147-S150 PolarHBondContact O-OG 3.09Å
151Q46.3Very low56.1Low158 Ų158102.4 Ų102.474%0.73858%0.579SS**G310 helixtrans-78.5-13.6175.6-60.1-152.8-700114.8W149W149-Q151 PolarHBondContact O-N 3.32Å
152R47.2Very low54.4Low207 Ų207100.9 Ų100.978%0.78159%0.585SS**G310 helixtrans-90.9-7.7179.1-68.3-176.1-165.1-130.93.5113.6W149 G154W149-R152 PolarHBondContact O-N 3.36Å; W149-R152 VanDerWaalsContact O-N 3.16Å; R152-G154 VanDerWaalsContact C-N 3.31Å; R152-G154 PolarHBondContact O-N 2.96Å
153G44.3Very low52.9Low75 Ų75103.2 Ų103.277%0.77361%0.605SS**THydrogen-bonded Turntrans-82.22.8179.900000115.6
154G41.6Very low51.7Low75 Ų7599.1 Ų99.177%0.77360%0.595SS**THydrogen-bonded Turntrans-104.410.2-176.900000115.8R152R152-G154 VanDerWaalsContact C-N 3.31Å; R152-G154 PolarHBondContact O-N 2.96Å
155A44.4Very low50.6Low87 Ų87104.2 Ų104.272%0.71963%0.627SS**  trans-141.187.4179.700000111.7
156S36Very low49.5Very low118 Ų118104.7 Ų104.783%0.82562%0.622SS**  trans-176.694.9144.952.60000109.4
157D36.1Very low47.7Very low246 Ų246106.6 Ų106.6100%1.31664%0.643SS**  trans-83.70140.2-85.5-21.3000107.9

Retrieved 157 of 157 residues in 301.3 ms (Link to these results)

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