A0A673XFQ1_SALTR Loading...

Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession A0A673XFQ1, Species SALTR (Salmo trutta, Brown trout), Gene ppil1, Length 166 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
1M39.7Very low80.8Confident248 Ų24888.6 Ų88.6100%1.22251%0.507SS*.  093.90-66.8179.5-167.400107.9G3M1-G3 PolarHBondContact O-N 2.96Å
2S53.8Low82Confident74 Ų7488.3 Ų88.352%0.51751%0.511SS..  trans-80104.2171.744.90000108.4R45S2-R45 PolarHBondContact O-NH2 2.63Å
3G75.6Confident83.2Confident58 Ų5884.9 Ų84.960%0.59849%0.492SS*.PPolyproline II helixtrans-59.9164.5175.400000112.2M1M1-G3 PolarHBondContact O-N 2.96Å
4I83.6Confident84.2Confident89 Ų8978.9 Ų78.946%0.45646%0.457SS..PPolyproline II helixtrans-59132.1171.1-66.1162.3000108.2K37 I77 F78I4-K37 HydrophobicContact CG2-CD 3.71Å; I4-I77 HydrophobicContact CG2-CD1 4.16Å; I4-F78 HydrophobicContact CD1-CD1 3.78Å; I4-F78 HydrophobicContact CD1-CE1 4.21Å; I4-F78 HydrophobicContact CG2-CE1 4.4Å
5P87.9Confident85.1Confident14 Ų1475.8 Ų75.89%0.09144%0.442CS..PPolyproline II helixtrans-58.4149.1179.2-26.134.6000113.2W9 K37 E41P5-W9 HydrophobicContact CB-CB 4.21Å; P5-W9 HydrophobicContact CB-CD2 4Å; P5-W9 HydrophobicContact CB-CE3 3.45Å; P5-W9 VanDerWaalsContact CB-CE3 3.45Å; P5-W9 HydrophobicContact CB-CG 4.35Å; P5-W9 HydrophobicContact CB-CZ3 4.11Å; P5-W9 HydrophobicContact CG-CD2 4.47Å; P5-W9 HydrophobicContact CG-CE3 3.71Å; P5-W9 HydrophobicContact CG-CZ3 3.83Å; P5-K37 PolarHBondContact O-NZ 3.37Å; P5-E41 HydrophobicContact CG-CB 4.03Å; P5-E41 HydrophobicContact CG-CG 3.81Å; P5-E41 WeakPolarHBondContact CG-OE2 3.31Å
6P89.4Confident85.9Confident84 Ų8471.1 Ų71.155%0.54541%0.414SS..PPolyproline II helixtrans-62.7155.6175.629.1-35.6000111T8 W9P6-T8 PolarHBondContact O-N 3.01Å; P6-T8 VanDerWaalsContact O-N 3.13Å; P6-W9 HydrophobicContact CG-CB 4.3Å; P6-W9 WeakPolarHBondContact O-CB 3.46Å; P6-W9 PolarHBondContact O-N 2.84Å
7D88.1Confident86.6Confident120 Ų12070.1 Ų70.164%0.64241%0.405SS*.THydrogen-bonded Turntrans-62.8-18.7179.1-65.3-33.6000113.6W9 Q10 K37D7-W9 PolarHBondContact O-N 3.46Å; D7-Q10 WeakPolarHBondContact O-CG 3.36Å; D7-Q10 PolarHBondContact O-NE2 2.78Å; D7-K37 IonicContact OD1-NZ 2.88Å; D7-K37 PolarHBondContact OD1-NZ 2.88Å
8T89.6Confident87.2Confident129 Ų12966.7 Ų66.779%0.79139%0.385SS*.THydrogen-bonded Turntrans-72.1-17.5174.556.90000112.9P6 Q10P6-T8 PolarHBondContact O-N 3.01Å; P6-T8 VanDerWaalsContact O-N 3.13Å; T8-Q10 PolarHBondContact O-N 2.99Å
9W92.8Very high87.7Confident47 Ų4766.9 Ų66.918%0.17839%0.388CS..  trans-85.899.7177.9-176.470.9000110.1P5 P6 D7 P11 E41 R44 V164P5-W9 HydrophobicContact CB-CB 4.21Å; P5-W9 HydrophobicContact CB-CD2 4Å; P5-W9 HydrophobicContact CB-CE3 3.45Å; P5-W9 VanDerWaalsContact CB-CE3 3.45Å; P5-W9 HydrophobicContact CB-CG 4.35Å; P5-W9 HydrophobicContact CB-CZ3 4.11Å; P5-W9 HydrophobicContact CG-CD2 4.47Å; P5-W9 HydrophobicContact CG-CE3 3.71Å; P5-W9 HydrophobicContact CG-CZ3 3.83Å; P6-W9 HydrophobicContact CG-CB 4.3Å; P6-W9 WeakPolarHBondContact O-CB 3.46Å; P6-W9 PolarHBondContact O-N 2.84Å; D7-W9 PolarHBondContact O-N 3.46Å; W9-P11 HydrophobicContact CD2-CG 4.42Å; W9-P11 HydrophobicContact CH2-CG 4.02Å; W9-P11 HydrophobicContact CZ2-CG 3.77Å; W9-P11 HydrophobicContact CZ3-CG 4.4Å; W9-E41 HydrophobicContact CH2-CB 4.42Å; W9-E41 HydrophobicContact CZ3-CB 4.08Å; W9-R44 HydrophobicContact CH2-CB 4.26Å; W9-R44 HydrophobicContact CZ2-CB 4.43Å; W9-R44 HydrophobicContact CZ2-CG 4.45Å; W9-V164 HydrophobicContact CH2-CG1 4.35Å; W9-V164 HydrophobicContact CZ2-CG1 3.88Å
10Q94.1Very high88.1Confident106 Ų10666.5 Ų66.550%0.49538%0.383SS..  trans-133.271.1-175.1-60.7-176.61600110.9D7 T8 W29D7-Q10 WeakPolarHBondContact O-CG 3.36Å; D7-Q10 PolarHBondContact O-NE2 2.78Å; T8-Q10 PolarHBondContact O-N 2.99Å; Q10-W29 HydrophobicContact CB-CD2 3.72Å; Q10-W29 HydrophobicContact CB-CE3 4.12Å; Q10-W29 HydrophobicContact CB-CG 3.96Å; Q10-W29 HydrophobicContact CB-CZ2 4.35Å; Q10-W29 HydrophobicContact CG-CD2 3.84Å; Q10-W29 HydrophobicContact CG-CE3 3.72Å; Q10-W29 HydrophobicContact CG-CG 4.27Å; Q10-W29 HydrophobicContact CG-CZ3 4.11Å
11P94.8Very high88.5Confident6 Ų664.6 Ų64.64%0.03938%0.378CS..  trans-59127.3176.724.5-35.6000110.3W9 T13 W29 V164 P165W9-P11 HydrophobicContact CD2-CG 4.42Å; W9-P11 HydrophobicContact CH2-CG 4.02Å; W9-P11 HydrophobicContact CZ2-CG 3.77Å; W9-P11 HydrophobicContact CZ3-CG 4.4Å; P11-T13 VanDerWaalsContact C-N 3.27Å; P11-T13 PolarHBondContact O-N 2.69Å; P11-W29 VanDerWaalsContact CD-CZ2 3.47Å; P11-W29 HydrophobicContact CG-CZ2 3.9Å; P11-W29 PolarHBondContact O-NE1 3.04Å; P11-V164 HydrophobicContact CB-CG1 3.41Å; P11-V164 VanDerWaalsContact CB-CG1 3.41Å; P11-V164 HydrophobicContact CG-CG1 3.47Å; P11-V164 VanDerWaalsContact CG-CG1 3.47Å; P11-P165 HydrophobicContact CB-CG 4.37Å
12P95.1Very high91.3Very high85 Ų8556.2 Ų56.255%0.55234%0.341SS*.SBendtrans-70.4-26.6-172.227.8-35.6000112.7E26 L27P12-E26 WeakPolarHBondContact O-CA 3.24Å; P12-L27 PolarHBondContact O-N 3.31Å
13T97Very high93.4Very high44 Ų4452.8 Ų52.827%0.2732%0.317SS..EExtended strand (participates in β ladder)trans-137.1160.6-175.961.50000112.2P11 V25 E26 P165P11-T13 VanDerWaalsContact C-N 3.27Å; P11-T13 PolarHBondContact O-N 2.69Å; T13-V25 CarbonylContact C-O 3.41Å; T13-V25 WeakPolarHBondContact CA-O 3.42Å; T13-V25 WeakPolarHBondContact CB-O 3.24Å; T13-E26 HydrophobicContact CG2-CB 4.34Å; T13-P165 WeakPolarHBondContact O-CD 3.14Å
14V97.7Very high94.5Very high0 Ų050.2 Ų50.20%029%0.29CS..EExtended strand (participates in β ladder)trans-134.8131168.8176.20000108.1L16 A24 V25 L27 F39 A43 V164V14-L16 HydrophobicContact CG1-CD2 4.1Å; V14-A24 WeakPolarHBondContact O-CA 3.3Å; V14-V25 HydrophobicContact CB-CG2 3.99Å; V14-V25 PolarHBondContact N-O 3.24Å; V14-V25 WeakPolarHBondContact O-CG2 3.46Å; V14-V25 PolarHBondContact O-N 3.14Å; V14-L27 HydrophobicContact CG2-CD1 3.85Å; V14-F39 HydrophobicContact CB-CD1 4.48Å; V14-F39 HydrophobicContact CB-CE1 3.83Å; V14-F39 HydrophobicContact CG1-CE1 3.86Å; V14-F39 HydrophobicContact CG1-CZ 4.46Å; V14-F39 HydrophobicContact CG2-CD1 4.15Å; V14-F39 HydrophobicContact CG2-CE1 4Å; V14-A43 HydrophobicContact CG1-CB 3.74Å; V14-V164 HydrophobicContact CG1-CG2 4.37Å; V14-V164 HydrophobicContact CG2-CG2 4.2Å
15S97.6Very high95.1Very high33 Ų3346 Ų4623%0.23127%0.268CS..EExtended strand (participates in β ladder)trans-100.4127.2176.8-62.80000110.3T162 T163S15-T162 CarbonylContact O-C 3.54Å; S15-T162 VanDerWaalsContact O-CA 3.27Å; S15-T162 WeakPolarHBondContact O-CA 3.4Å; S15-T163 PolarHBondContact N-O 2.97Å; S15-T163 PolarHBondContact O-N 3.29Å
16L97.7Very high95.6Very high0 Ų047.8 Ų47.80%028%0.276CS..EExtended strand (participates in β ladder)trans-106.1106.8175.2-50177.4000108.2V14 T18 T22 I23 F39 F112 I159 T162V14-L16 HydrophobicContact CG1-CD2 4.1Å; L16-T18 HydrophobicContact CB-CG2 4.5Å; L16-T18 PolarHBondContact O-N 3.27Å; L16-T22 WeakPolarHBondContact O-CA 3.35Å; L16-I23 HydrophobicContact CB-CB 4.44Å; L16-I23 PolarHBondContact N-O 3.26Å; L16-I23 PolarHBondContact O-N 3.24Å; L16-F39 HydrophobicContact CD2-CZ 4.25Å; L16-F112 HydrophobicContact CD1-CE2 4.28Å; L16-F112 HydrophobicContact CD1-CZ 4.09Å; L16-I159 HydrophobicContact CB-CG2 4.38Å; L16-I159 HydrophobicContact CD2-CG2 4.5Å; L16-T162 HydrophobicContact CD2-CG2 3.36Å
17E97.9Very high96Very high55 Ų5544.5 Ų44.526%0.25725%0.253SS..EExtended strand (participates in β ladder)trans-81.9111.5171.9-68175.2-173.600108.2I159 L160 R161E17-I159 CarbonylContact O-C 3.58Å; E17-L160 WeakPolarHBondContact O-CB 3.43Å; E17-L160 PolarHBondContact O-N 3.3Å; E17-R161 HydrophobicContact CB-CB 4.36Å; E17-R161 WeakPolarHBondContact CB-O 3.42Å; E17-R161 VanDerWaalsContact CD-NH2 3.31Å; E17-R161 PolarHBondContact N-O 2.79Å; E17-R161 PolarHBondContact O-N 3.14Å; E17-R161 IonicContact OE1-CZ 2.81Å; E17-R161 IonicContact OE1-NE 2.63Å; E17-R161 IonicContact OE1-NH2 3.48Å; E17-R161 PolarHBondContact OE1-NH2 2.74Å; E17-R161 IonicContact OE2-CZ 3.69Å; E17-R161 IonicContact OE2-NE 3.89Å; E17-R161 PolarHBondContact OE2-NE 3.13Å; E17-R161 IonicContact OE2-NH2 3.17Å; E17-R161 PolarHBondContact OE2-NH2 2.86Å; E17-R161 VanDerWaalsContact OE2-NH2 3.09Å
18T97.6Very high96.5Very high8 Ų841.2 Ų41.25%0.04923%0.232CC..EExtended strand (participates in β ladder)trans-107.8166.1-179.478.80000111.7L16 M20 G21 I23 F53 K158 I159L16-T18 HydrophobicContact CB-CG2 4.5Å; L16-T18 PolarHBondContact O-N 3.27Å; T18-M20 PolarHBondContact O-N 3.37Å; T18-M20 VanDerWaalsContact O-N 3.1Å; T18-M20 PolarHBondContact OG1-N 2.91Å; T18-M20 VanDerWaalsContact OG1-N 3.16Å; T18-G21 WeakPolarHBondContact CA-O 3.43Å; T18-G21 WeakPolarHBondContact CB-O 3.46Å; T18-G21 PolarHBondContact N-O 2.92Å; T18-G21 PolarHBondContact O-N 3.05Å; T18-G21 VanDerWaalsContact O-N 3.08Å; T18-G21 PolarHBondContact OG1-N 3.2Å; T18-G21 PolarHBondContact OG1-O 2.87Å; T18-I23 HydrophobicContact CG2-CD1 3.98Å; T18-F53 HydrophobicContact CG2-CE2 4.02Å; T18-F53 HydrophobicContact CG2-CZ 4.44Å; T18-K158 CarbonylContact C-O 3.54Å; T18-K158 WeakPolarHBondContact CA-O 3.19Å; T18-K158 WeakPolarHBondContact CB-O 3.45Å; T18-I159 HydrophobicContact CG2-CG1 4.4Å
19T97Very high96.8Very high72 Ų7236.2 Ų36.244%0.44220%0.199SC..THydrogen-bonded Turntrans-59.2-18.4171.351.90000113.5K158 L160T19-K158 HydrophobicContact CG2-CB 4.02Å; T19-K158 PolarHBondContact N-O 3.48Å; T19-K158 PolarHBondContact OG1-N 3.1Å; T19-L160 HydrophobicContact CG2-CD1 4.39Å; T19-L160 HydrophobicContact CG2-CD2 3.84Å; T19-L160 HydrophobicContact CG2-CG 4.18Å
20M95.7Very high96.9Very high57 Ų5745.4 Ų45.428%0.28123%0.233SC..THydrogen-bonded Turntrans-105.54.7178.6-63-169.479.500113.6T18 V138 R141 V142 V145 I157T18-M20 PolarHBondContact O-N 3.37Å; T18-M20 VanDerWaalsContact O-N 3.1Å; T18-M20 PolarHBondContact OG1-N 2.91Å; T18-M20 VanDerWaalsContact OG1-N 3.16Å; M20-V138 HydrophobicContact CB-CG1 4.09Å; M20-V138 WeakPolarHBondContact O-CG1 3.45Å; M20-R141 HydrophobicContact CE-CB 3.87Å; M20-R141 PolarHBondContact O-NH2 3.28Å; M20-V142 HydrophobicContact CB-CG2 4.12Å; M20-V142 HydrophobicContact CG-CG2 4.33Å; M20-V142 HydrophobicContact SD-CB 4.39Å; M20-V142 HydrophobicContact SD-CG2 3.62Å; M20-V145 HydrophobicContact CE-CG1 4.26Å; M20-V145 HydrophobicContact SD-CG1 4.12Å; M20-I157 HydrophobicContact CG-CG2 4.19Å; M20-I157 HydrophobicContact SD-CD1 3.6Å; M20-I157 VanDerWaalsContact SD-CD1 3.6Å; M20-I157 HydrophobicContact SD-CG1 4.01Å; M20-I157 HydrophobicContact SD-CG2 4.28Å
21G96.9Very high96.9Very high27 Ų2743.4 Ų43.428%0.27822%0.224SC..EExtended strand (participates in β ladder)trans124.1-178.1-178.700000113.4T18T18-G21 WeakPolarHBondContact CA-O 3.43Å; T18-G21 WeakPolarHBondContact CB-O 3.46Å; T18-G21 PolarHBondContact N-O 2.92Å; T18-G21 PolarHBondContact O-N 3.05Å; T18-G21 VanDerWaalsContact O-N 3.08Å; T18-G21 PolarHBondContact OG1-N 3.2Å; T18-G21 PolarHBondContact OG1-O 2.87Å
22T97.6Very high97Very high73 Ų7343.1 Ų43.145%0.44822%0.222SC..EExtended strand (participates in β ladder)trans-92.3135.3-176.1-57.20000111.4L16L16-T22 WeakPolarHBondContact O-CA 3.35Å
23I98.1Very high97.1Very high1 Ų141.9 Ų41.91%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-118.3123.1172.4-58.8161.9000107.1L16 T18 V25 L114 V132 V138 V139L16-I23 HydrophobicContact CB-CB 4.44Å; L16-I23 PolarHBondContact N-O 3.26Å; L16-I23 PolarHBondContact O-N 3.24Å; T18-I23 HydrophobicContact CG2-CD1 3.98Å; I23-V25 HydrophobicContact CG2-CG1 4.35Å; I23-L114 HydrophobicContact CG2-CD1 4.34Å; I23-V132 HydrophobicContact CG2-CG1 4Å; I23-V132 HydrophobicContact CG2-CG2 4.18Å; I23-V138 HydrophobicContact CD1-CG1 4.08Å; I23-V138 HydrophobicContact CG1-CB 3.95Å; I23-V138 HydrophobicContact CG1-CG1 3.88Å; I23-V139 HydrophobicContact CD1-CG2 3.73Å; I23-V139 HydrophobicContact CG1-CG2 3.88Å; I23-V139 HydrophobicContact CG2-CG2 3.81Å
24A97.6Very high97Very high5 Ų543.8 Ų43.84%0.04122%0.219CC..EExtended strand (participates in β ladder)trans-106.5131.9171.800000109.5V14 V132 C133 Q134V14-A24 WeakPolarHBondContact O-CA 3.3Å; A24-V132 CarbonylContact O-C 3.26Å; A24-V132 WeakPolarHBondContact O-CA 3.35Å; A24-C133 PolarHBondContact O-N 3.13Å; A24-C133 PolarHBondContact O-SG 3.25Å; A24-C133 VanDerWaalsContact O-SG 3.33Å; A24-Q134 HydrophobicContact CB-CB 3.94Å; A24-Q134 HydrophobicContact CB-CG 4.46Å; A24-Q134 PolarHBondContact N-O 2.95Å; A24-Q134 PolarHBondContact O-N 2.94Å; A24-Q134 VanDerWaalsContact O-N 3.15Å
25V98.1Very high97Very high0 Ų043.8 Ų43.80%022%0.219CC..EExtended strand (participates in β ladder)trans-112.1138.4175.8-630000109.8T13 V14 I23 L27 F39 L98 L114 R131 V132T13-V25 CarbonylContact C-O 3.41Å; T13-V25 WeakPolarHBondContact CA-O 3.42Å; T13-V25 WeakPolarHBondContact CB-O 3.24Å; V14-V25 HydrophobicContact CB-CG2 3.99Å; V14-V25 PolarHBondContact N-O 3.24Å; V14-V25 WeakPolarHBondContact O-CG2 3.46Å; V14-V25 PolarHBondContact O-N 3.14Å; I23-V25 HydrophobicContact CG2-CG1 4.35Å; V25-L27 HydrophobicContact CG2-CD2 4.27Å; V25-F39 HydrophobicContact CG2-CE1 3.84Å; V25-F39 HydrophobicContact CG2-CZ 4.3Å; V25-L98 HydrophobicContact CB-CD2 3.94Å; V25-L98 HydrophobicContact CG1-CD2 4.16Å; V25-L98 HydrophobicContact CG2-CD2 3.83Å; V25-L114 HydrophobicContact CG1-CD2 4.29Å; V25-R131 CarbonylContact C-O 3.46Å; V25-R131 WeakPolarHBondContact CA-O 3.49Å; V25-V132 HydrophobicContact CG1-CG2 4.15Å
26E97.8Very high96.9Very high52 Ų5242.2 Ų42.224%0.24321%0.208CC..EExtended strand (participates in β ladder)trans-92.7145.5166.363.6176.1-139.800110.2P12 T13 Y28 G130 R131 C133P12-E26 WeakPolarHBondContact O-CA 3.24Å; T13-E26 HydrophobicContact CG2-CB 4.34Å; E26-Y28 HydrophobicContact CG-CE1 4.28Å; E26-G130 CarbonylContact O-C 3.49Å; E26-G130 WeakPolarHBondContact O-CA 3.43Å; E26-R131 VanDerWaalsContact CD-NE 3.34Å; E26-R131 HydrophobicContact CG-CG 3.58Å; E26-R131 WeakPolarHBondContact CG-O 3.43Å; E26-R131 PolarHBondContact N-O 3.09Å; E26-R131 PolarHBondContact O-N 2.87Å; E26-R131 IonicContact OE1-CZ 3.42Å; E26-R131 IonicContact OE1-NE 3.82Å; E26-R131 PolarHBondContact OE1-NE 3.43Å; E26-R131 IonicContact OE1-NH2 3.12Å; E26-R131 PolarHBondContact OE1-NH2 2.86Å; E26-R131 IonicContact OE2-NE 3.39Å; E26-R131 IonicContact OE2-NH2 3.94Å; E26-C133 HydrophobicContact CB-CB 4.14Å; E26-C133 HydrophobicContact CG-CB 4.13Å
27L97.8Very high96.9Very high14 Ų1443.1 Ų43.17%0.07321%0.211CC..EExtended strand (participates in β ladder)trans-110.5139-172.3-59.9-176.6000112.2P12 V14 V25 W29 C36 F39 S40 L98 F129P12-L27 PolarHBondContact O-N 3.31Å; V14-L27 HydrophobicContact CG2-CD1 3.85Å; V25-L27 HydrophobicContact CG2-CD2 4.27Å; L27-W29 HydrophobicContact CD1-CZ2 4.13Å; L27-W29 PolarHBondContact O-N 3.06Å; L27-C36 HydrophobicContact CB-CB 4.38Å; L27-C36 HydrophobicContact CD1-CB 4.47Å; L27-F39 HydrophobicContact CD1-CD1 4.48Å; L27-F39 HydrophobicContact CD2-CD1 3.97Å; L27-F39 HydrophobicContact CD2-CE1 4.3Å; L27-S40 WeakPolarHBondContact CD1-OG 3.43Å; L27-L98 HydrophobicContact CD2-CD2 4.06Å; L27-F129 HydrophobicContact CD2-CD2 4.04Å; L27-F129 HydrophobicContact CD2-CE2 4.13Å
28Y97.4Very high96.8Very high51 Ų5140.5 Ų40.520%0.220%0.199CC..  trans-95.761.9-176.1-63.3-15.7000112.1E26 R30 H31 A32 C36 L90 I128 F129 R131E26-Y28 HydrophobicContact CG-CE1 4.28Å; Y28-R30 PolarHBondContact O-N 3.48Å; Y28-H31 PolarHBondContact O-N 3.46Å; Y28-A32 PolarHBondContact O-N 2.9Å; Y28-C36 VanDerWaalsContact C-SG 3.57Å; Y28-L90 HydrophobicContact CD2-CD1 4.01Å; Y28-L90 HydrophobicContact CD2-CD2 3.96Å; Y28-L90 HydrophobicContact CE2-CD2 3.95Å; Y28-I128 HydrophobicContact CD2-CG2 4.32Å; Y28-I128 HydrophobicContact CE2-CG2 4.24Å; Y28-F129 PolarHBondContact N-O 3.02Å; Y28-R131 HydrophobicContact CE1-CG 4.27Å; Y28-R131 WeakPolarHBondContact OH-CD 3.39Å; Y28-R131 VanDerWaalsContact OH-CG 3.24Å; Y28-R131 WeakPolarHBondContact OH-CG 3.32Å
29W95.8Very high96.8Very high25 Ų2540.1 Ų40.110%0.09520%0.197CC..THydrogen-bonded Turntrans-51.3-31.2-177.5-71.698.6000115.4Q10 P11 L27 P33 C36 K37Q10-W29 HydrophobicContact CB-CD2 3.72Å; Q10-W29 HydrophobicContact CB-CE3 4.12Å; Q10-W29 HydrophobicContact CB-CG 3.96Å; Q10-W29 HydrophobicContact CB-CZ2 4.35Å; Q10-W29 HydrophobicContact CG-CD2 3.84Å; Q10-W29 HydrophobicContact CG-CE3 3.72Å; Q10-W29 HydrophobicContact CG-CG 4.27Å; Q10-W29 HydrophobicContact CG-CZ3 4.11Å; P11-W29 VanDerWaalsContact CD-CZ2 3.47Å; P11-W29 HydrophobicContact CG-CZ2 3.9Å; P11-W29 PolarHBondContact O-NE1 3.04Å; L27-W29 HydrophobicContact CD1-CZ2 4.13Å; L27-W29 PolarHBondContact O-N 3.06Å; W29-P33 WeakPolarHBondContact O-CA 3.49Å; W29-P33 WeakPolarHBondContact O-CB 3.35Å; W29-P33 WeakPolarHBondContact O-CD 3.39Å; W29-C36 HydrophobicContact CD2-CB 3.57Å; W29-C36 HydrophobicContact CE3-CB 3.56Å; W29-C36 HydrophobicContact CG-CB 4.24Å; W29-C36 HydrophobicContact CH2-CB 3.92Å; W29-C36 HydrophobicContact CZ2-CB 3.87Å; W29-C36 HydrophobicContact CZ3-CB 3.76Å; W29-K37 HydrophobicContact CH2-CB 4.13Å; W29-K37 HydrophobicContact CZ3-CB 3.88Å
30R95.2Very high96.8Very high239 Ų23936.7 Ų36.790%0.90218%0.176SC*.THydrogen-bonded Turntrans-72.5-30.3178.3-67.5-172.9178.3-174.1-0.2113.7Y28Y28-R30 PolarHBondContact O-N 3.48Å
31H95.7Very high96.8Very high65 Ų6534 Ų3430%0.30116%0.162SC..THydrogen-bonded Turntrans-96.8-39.9-175.4-5993.8000111.6Y28 H87 L90Y28-H31 PolarHBondContact O-N 3.46Å; H31-H87 AromaticContact CD2-CD2 3.88Å; H31-H87 AromaticContact CD2-CE1 3.82Å; H31-H87 AromaticContact CD2-CG 3.73Å; H31-H87 AromaticContact CD2-ND1 3.68Å; H31-H87 AromaticContact CD2-NE2 3.94Å; H31-L90 HydrophobicContact CB-CD1 3.55Å; H31-L90 HydrophobicContact CB-CG 4.46Å
32A96.4Very high96.7Very high0 Ų033 Ų330%015%0.151CC..  trans-133.963.3-175.100000111.9Y28 K34 T35 C36 E85 F129Y28-A32 PolarHBondContact O-N 2.9Å; A32-K34 PolarHBondContact O-N 3.49Å; A32-T35 PolarHBondContact O-N 3.42Å; A32-C36 WeakPolarHBondContact O-CB 3.19Å; A32-C36 PolarHBondContact O-N 2.89Å; A32-C36 PolarHBondContact O-SG 3.46Å; A32-E85 VanDerWaalsContact CA-CD 3.49Å; A32-E85 WeakPolarHBondContact CA-OE2 3.4Å; A32-E85 HydrophobicContact CB-CB 3.9Å; A32-E85 WeakPolarHBondContact CB-OE2 3.44Å; A32-F129 HydrophobicContact CB-CB 3.74Å
33P96Very high96.7Very high58 Ų5829.5 Ų29.538%0.37713%0.129SC..Hα-helixtrans-61.1-39.3-175.623.1-33.7000113.9W29 K37 E85W29-P33 WeakPolarHBondContact O-CA 3.49Å; W29-P33 WeakPolarHBondContact O-CB 3.35Å; W29-P33 WeakPolarHBondContact O-CD 3.39Å; P33-K37 VanDerWaalsContact O-CB 3.31Å; P33-K37 WeakPolarHBondContact O-CB 3.39Å; P33-K37 PolarHBondContact O-N 3.02Å; P33-E85 WeakPolarHBondContact CD-OE1 3.44Å; P33-E85 WeakPolarHBondContact CG-OE1 3.46Å
34K95.6Very high96.5Very high85 Ų8535.6 Ų35.637%0.3715%0.152SC..Hα-helixtrans-69.2-42.9-179.9-70.5179.4174.1172.80111A32 K37 N38 F78 E83 E85A32-K34 PolarHBondContact O-N 3.49Å; K34-K37 PolarHBondContact O-N 3.23Å; K34-N38 WeakPolarHBondContact O-CB 3.21Å; K34-N38 PolarHBondContact O-N 2.7Å; K34-F78 HydrophobicContact CB-CZ 4.4Å; K34-E83 HydrophobicContact CD-CG 4.32Å; K34-E83 IonicContact NZ-OE1 2.71Å; K34-E83 PolarHBondContact NZ-OE1 2.88Å; K34-E83 IonicContact NZ-OE2 2.81Å; K34-E83 PolarHBondContact NZ-OE2 2.81Å; K34-E83 VanDerWaalsContact NZ-OE2 3.13Å; K34-E85 WeakPolarHBondContact CB-OE1 3.48Å; K34-E85 PolarHBondContact N-OE1 2.89Å; K34-E85 PolarHBondContact N-OE2 3.08Å; K34-E85 VanDerWaalsContact N-OE2 3.16Å
35T97Very high96.4Very high0 Ų040.3 Ų40.30%017%0.169CC..Hα-helixtrans-65.1-47.1178.4-52.40000111.2A32 K37 N38 F39 F82 E85 M100 F129A32-T35 PolarHBondContact O-N 3.42Å; T35-K37 VanDerWaalsContact C-N 3.32Å; T35-K37 PolarHBondContact O-N 3.14Å; T35-N38 WeakPolarHBondContact O-CB 3.38Å; T35-N38 PolarHBondContact O-N 3.2Å; T35-F39 PolarHBondContact O-N 3.17Å; T35-F82 HydrophobicContact CG2-CZ 4.46Å; T35-E85 VanDerWaalsContact CB-OE2 3.28Å; T35-E85 WeakPolarHBondContact CB-OE2 3.34Å; T35-E85 PolarHBondContact N-OE2 3.02Å; T35-E85 PolarHBondContact OG1-OE2 2.98Å; T35-M100 HydrophobicContact CG2-CG 3.29Å; T35-M100 HydrophobicContact CG2-SD 3.76Å; T35-F129 HydrophobicContact CG2-CB 3.54Å; T35-F129 HydrophobicContact CG2-CD1 3.36Å; T35-F129 HydrophobicContact CG2-CD2 3.94Å; T35-F129 HydrophobicContact CG2-CE1 3.93Å; T35-F129 HydrophobicContact CG2-CE2 4.44Å; T35-F129 HydrophobicContact CG2-CG 3.35Å; T35-F129 HydrophobicContact CG2-CZ 4.42Å
36C97.1Very high96.3Very high0 Ų041.2 Ų41.20%018%0.178CC..Hα-helixtrans-59.1-45.3176.4-68.20000110.8L27 Y28 W29 A32 N38 F39 S40 F129L27-C36 HydrophobicContact CB-CB 4.38Å; L27-C36 HydrophobicContact CD1-CB 4.47Å; Y28-C36 VanDerWaalsContact C-SG 3.57Å; W29-C36 HydrophobicContact CD2-CB 3.57Å; W29-C36 HydrophobicContact CE3-CB 3.56Å; W29-C36 HydrophobicContact CG-CB 4.24Å; W29-C36 HydrophobicContact CH2-CB 3.92Å; W29-C36 HydrophobicContact CZ2-CB 3.87Å; W29-C36 HydrophobicContact CZ3-CB 3.76Å; A32-C36 WeakPolarHBondContact O-CB 3.19Å; A32-C36 PolarHBondContact O-N 2.89Å; A32-C36 PolarHBondContact O-SG 3.46Å; C36-N38 PolarHBondContact O-N 3.48Å; C36-F39 PolarHBondContact O-N 3.21Å; C36-S40 WeakPolarHBondContact O-CB 3.18Å; C36-S40 PolarHBondContact O-N 3.18Å; C36-S40 PolarHBondContact O-OG 3.03Å; C36-S40 VanDerWaalsContact O-OG 3.08Å; C36-F129 PolarHBondContact SG-O 3.08Å; C36-F129 VanDerWaalsContact SG-O 3.38Å
37K96.1Very high96.2Very high18 Ų1842 Ų428%0.07818%0.18CC..Hα-helixtrans-59.5-46.7176.6-169.9-179.6-65.4-1650112.3I4 P5 D7 W29 P33 K34 T35 E41 I77I4-K37 HydrophobicContact CG2-CD 3.71Å; P5-K37 PolarHBondContact O-NZ 3.37Å; D7-K37 IonicContact OD1-NZ 2.88Å; D7-K37 PolarHBondContact OD1-NZ 2.88Å; W29-K37 HydrophobicContact CH2-CB 4.13Å; W29-K37 HydrophobicContact CZ3-CB 3.88Å; P33-K37 VanDerWaalsContact O-CB 3.31Å; P33-K37 WeakPolarHBondContact O-CB 3.39Å; P33-K37 PolarHBondContact O-N 3.02Å; K34-K37 PolarHBondContact O-N 3.23Å; T35-K37 VanDerWaalsContact C-N 3.32Å; T35-K37 PolarHBondContact O-N 3.14Å; K37-E41 WeakPolarHBondContact O-CB 3.35Å; K37-E41 PolarHBondContact O-N 2.89Å; K37-I77 HydrophobicContact CD-CD1 4.29Å; K37-I77 HydrophobicContact CG-CD1 3.96Å
38N96.6Very high96.2Very high0 Ų041.4 Ų41.40%018%0.176CC..Hα-helixtrans-57.1-53.2177.4178.963.5000111.1K34 T35 C36 E41 L42 S76 I77 F78 F82 G109K34-N38 WeakPolarHBondContact O-CB 3.21Å; K34-N38 PolarHBondContact O-N 2.7Å; T35-N38 WeakPolarHBondContact O-CB 3.38Å; T35-N38 PolarHBondContact O-N 3.2Å; C36-N38 PolarHBondContact O-N 3.48Å; N38-E41 PolarHBondContact O-N 3.36Å; N38-L42 WeakPolarHBondContact O-CB 3.22Å; N38-L42 WeakPolarHBondContact O-CG 3.5Å; N38-L42 PolarHBondContact O-N 3.01Å; N38-S76 WeakPolarHBondContact OD1-CA 3.41Å; N38-S76 VanDerWaalsContact OD1-CB 3.29Å; N38-S76 WeakPolarHBondContact OD1-CB 3.49Å; N38-I77 HydrophobicContact CB-CG1 4.34Å; N38-I77 PolarHBondContact OD1-N 2.86Å; N38-F78 HydrophobicContact CB-CE2 4.15Å; N38-F82 HydrophobicContact CB-CE1 4.21Å; N38-F82 HydrophobicContact CB-CZ 4.13Å; N38-G109 PolarHBondContact ND2-O 2.83Å
39F97.6Very high96.1Very high0 Ų042 Ų420%018%0.183CC..Hα-helixtrans-63.1-48.5-177.7-177.7-101.3000112.7V14 L16 V25 L27 T35 C36 E41 L42 A43 Y48 L98 F112 F129V14-F39 HydrophobicContact CB-CD1 4.48Å; V14-F39 HydrophobicContact CB-CE1 3.83Å; V14-F39 HydrophobicContact CG1-CE1 3.86Å; V14-F39 HydrophobicContact CG1-CZ 4.46Å; V14-F39 HydrophobicContact CG2-CD1 4.15Å; V14-F39 HydrophobicContact CG2-CE1 4Å; L16-F39 HydrophobicContact CD2-CZ 4.25Å; V25-F39 HydrophobicContact CG2-CE1 3.84Å; V25-F39 HydrophobicContact CG2-CZ 4.3Å; L27-F39 HydrophobicContact CD1-CD1 4.48Å; L27-F39 HydrophobicContact CD2-CD1 3.97Å; L27-F39 HydrophobicContact CD2-CE1 4.3Å; T35-F39 PolarHBondContact O-N 3.17Å; C36-F39 PolarHBondContact O-N 3.21Å; F39-E41 PolarHBondContact O-N 2.84Å; F39-L42 PolarHBondContact O-N 3.3Å; F39-A43 WeakPolarHBondContact O-CB 3.28Å; F39-A43 PolarHBondContact O-N 3.47Å; F39-Y48 AromaticContact CD2-CE2 3.7Å; F39-Y48 HydrophobicContact CD2-CE2 3.7Å; F39-Y48 AromaticContact CD2-CZ 3.91Å; F39-Y48 WeakPolarHBondContact CD2-OH 3.28Å; F39-Y48 HydrophobicContact CE2-CD2 4.46Å; F39-Y48 AromaticContact CE2-CE2 3.76Å; F39-Y48 HydrophobicContact CE2-CE2 3.76Å; F39-Y48 HydrophobicContact CG-CE2 4.46Å; F39-L98 HydrophobicContact CE1-CD2 4.29Å; F39-L98 HydrophobicContact CZ-CD2 4.4Å; F39-F112 HydrophobicContact CD2-CD1 4.2Å; F39-F112 AromaticContact CE2-CD1 3.64Å; F39-F112 HydrophobicContact CE2-CD1 3.64Å; F39-F112 HydrophobicContact CE2-CD2 4.38Å; F39-F112 AromaticContact CE2-CE1 3.7Å; F39-F112 HydrophobicContact CE2-CE1 3.7Å; F39-F112 HydrophobicContact CE2-CE2 4.42Å; F39-F112 AromaticContact CE2-CG 3.99Å; F39-F112 HydrophobicContact CE2-CG 3.99Å; F39-F112 HydrophobicContact CE2-CZ 4.1Å; F39-F129 HydrophobicContact CB-CD2 4.43Å; F39-F129 HydrophobicContact CB-CE2 3.61Å; F39-F129 HydrophobicContact CB-CZ 4.12Å; F39-F129 AromaticContact CD1-CE2 3.84Å; F39-F129 HydrophobicContact CD1-CE2 3.84Å; F39-F129 AromaticContact CD2-CE2 3.94Å; F39-F129 HydrophobicContact CD2-CE2 3.94Å; F39-F129 AromaticContact CD2-CZ 3.85Å; F39-F129 HydrophobicContact CD2-CZ 3.85Å; F39-F129 HydrophobicContact CE1-CE2 4.48Å; F39-F129 HydrophobicContact CE2-CZ 4.39Å; F39-F129 AromaticContact CG-CE2 3.52Å; F39-F129 HydrophobicContact CG-CE2 3.52Å; F39-F129 AromaticContact CG-CZ 3.93Å; F39-F129 HydrophobicContact CG-CZ 3.93Å
40S96.4Very high96.1Very high0 Ų046 Ų460%021%0.207CC..Hα-helixtrans-63-41.7179.3-620000112.2L27 C36 A43 R44L27-S40 WeakPolarHBondContact CD1-OG 3.43Å; C36-S40 WeakPolarHBondContact O-CB 3.18Å; C36-S40 PolarHBondContact O-N 3.18Å; C36-S40 PolarHBondContact O-OG 3.03Å; C36-S40 VanDerWaalsContact O-OG 3.08Å; S40-A43 PolarHBondContact O-N 2.86Å; S40-R44 WeakPolarHBondContact O-CB 3.42Å; S40-R44 PolarHBondContact O-N 3.03Å
41E95.7Very high96.2Very high0 Ų035 Ų350%017%0.165CC..Hα-helixtrans-72-37.5-178.8178.162.4-174.600111.7P5 W9 K37 N38 F39 A43 R44 R45 I77P5-E41 HydrophobicContact CG-CB 4.03Å; P5-E41 HydrophobicContact CG-CG 3.81Å; P5-E41 WeakPolarHBondContact CG-OE2 3.31Å; W9-E41 HydrophobicContact CH2-CB 4.42Å; W9-E41 HydrophobicContact CZ3-CB 4.08Å; K37-E41 WeakPolarHBondContact O-CB 3.35Å; K37-E41 PolarHBondContact O-N 2.89Å; N38-E41 PolarHBondContact O-N 3.36Å; F39-E41 PolarHBondContact O-N 2.84Å; E41-A43 VanDerWaalsContact C-N 3.34Å; E41-R44 PolarHBondContact O-N 3.12Å; E41-R44 IonicContact OE1-CZ 3.39Å; E41-R44 IonicContact OE1-NE 3.09Å; E41-R44 IonicContact OE1-NH2 2.62Å; E41-R44 PolarHBondContact OE1-NH2 3.47Å; E41-R44 IonicContact OE2-CZ 3.52Å; E41-R44 IonicContact OE2-NE 2.72Å; E41-R44 PolarHBondContact OE2-NE 2.82Å; E41-R44 IonicContact OE2-NH2 2.77Å; E41-R44 PolarHBondContact OE2-NH2 3.47Å; E41-R45 WeakPolarHBondContact O-CB 3.49Å; E41-R45 VanDerWaalsContact O-CG 3.24Å; E41-R45 WeakPolarHBondContact O-CG 3.34Å; E41-R45 PolarHBondContact O-N 2.92Å; E41-R45 IonicContact OE1-CZ 3.22Å; E41-R45 IonicContact OE1-NE 3.55Å; E41-R45 PolarHBondContact OE1-NE 3.12Å; E41-R45 IonicContact OE1-NH2 2.86Å; E41-R45 PolarHBondContact OE1-NH2 2.78Å; E41-I77 HydrophobicContact CB-CD1 4.1Å; E41-I77 HydrophobicContact CB-CG2 3.94Å; E41-I77 HydrophobicContact CG-CB 4.49Å; E41-I77 HydrophobicContact CG-CD1 4.26Å; E41-I77 HydrophobicContact CG-CG2 3.79Å
42L96.2Very high96.2Very high6 Ų634.9 Ų34.93%0.03116%0.164CC..Hα-helixtrans-61.5-44.2171.4-71.2174000111N38 F39 R45 G46 Y47 Y48 I77N38-L42 WeakPolarHBondContact O-CB 3.22Å; N38-L42 WeakPolarHBondContact O-CG 3.5Å; N38-L42 PolarHBondContact O-N 3.01Å; F39-L42 PolarHBondContact O-N 3.3Å; L42-R45 PolarHBondContact O-N 2.83Å; L42-G46 PolarHBondContact O-N 2.79Å; L42-Y47 HydrophobicContact CB-CD1 4.33Å; L42-Y47 HydrophobicContact CB-CG 4.33Å; L42-Y47 HydrophobicContact CD1-CD1 4.39Å; L42-Y47 HydrophobicContact CD2-CD1 3.91Å; L42-Y47 HydrophobicContact CD2-CD2 3.87Å; L42-Y47 HydrophobicContact CD2-CE1 4.36Å; L42-Y47 HydrophobicContact CD2-CE2 4.32Å; L42-Y47 HydrophobicContact CD2-CG 3.64Å; L42-Y47 HydrophobicContact CG-CD1 4.43Å; L42-Y47 HydrophobicContact CG-CG 4.47Å; L42-Y47 WeakPolarHBondContact O-CB 3.5Å; L42-Y47 PolarHBondContact O-N 2.81Å; L42-Y48 HydrophobicContact CB-CD2 4.26Å; L42-Y48 HydrophobicContact CB-CE2 3.61Å; L42-Y48 HydrophobicContact CD1-CE2 4.5Å; L42-Y48 WeakPolarHBondContact CD1-OH 3.45Å; L42-I77 HydrophobicContact CD2-CG2 3.8Å; L42-I77 HydrophobicContact CG-CG2 3.76Å
43A96.4Very high96.2Very high0 Ų035 Ų350%017%0.165CC..Hα-helixtrans-61.2-45.1174.100000112V14 F39 S40 E41 R45 G46 Y48 T162 V164V14-A43 HydrophobicContact CG1-CB 3.74Å; F39-A43 WeakPolarHBondContact O-CB 3.28Å; F39-A43 PolarHBondContact O-N 3.47Å; S40-A43 PolarHBondContact O-N 2.86Å; E41-A43 VanDerWaalsContact C-N 3.34Å; A43-R45 VanDerWaalsContact C-N 3.3Å; A43-R45 PolarHBondContact O-N 3.02Å; A43-G46 PolarHBondContact O-N 3.37Å; A43-Y48 HydrophobicContact CB-CD2 4.09Å; A43-Y48 HydrophobicContact CB-CE2 4.46Å; A43-T162 VanDerWaalsContact CA-OG1 3.31Å; A43-T162 WeakPolarHBondContact CA-OG1 3.5Å; A43-T162 HydrophobicContact CB-CG2 4.43Å; A43-T162 PolarHBondContact O-OG1 2.71Å; A43-V164 HydrophobicContact CB-CG2 3.74Å
44R95Very high96.2Very high130 Ų13032.7 Ų32.749%0.49115%0.149SC..Hα-helixtrans-63.6-35.2178.9-166.7-169.567.981.31.6112.4W9 S40 E41 G46 V164W9-R44 HydrophobicContact CH2-CB 4.26Å; W9-R44 HydrophobicContact CZ2-CB 4.43Å; W9-R44 HydrophobicContact CZ2-CG 4.45Å; S40-R44 WeakPolarHBondContact O-CB 3.42Å; S40-R44 PolarHBondContact O-N 3.03Å; E41-R44 PolarHBondContact O-N 3.12Å; E41-R44 IonicContact OE1-CZ 3.39Å; E41-R44 IonicContact OE1-NE 3.09Å; E41-R44 IonicContact OE1-NH2 2.62Å; E41-R44 PolarHBondContact OE1-NH2 3.47Å; E41-R44 IonicContact OE2-CZ 3.52Å; E41-R44 IonicContact OE2-NE 2.72Å; E41-R44 PolarHBondContact OE2-NE 2.82Å; E41-R44 IonicContact OE2-NH2 2.77Å; E41-R44 PolarHBondContact OE2-NH2 3.47Å; R44-G46 PolarHBondContact O-N 3.02Å; R44-V164 HydrophobicContact CB-CB 4.49Å; R44-V164 HydrophobicContact CB-CG2 4.07Å
45R94.3Very high96.3Very high103 Ų10333 Ų3339%0.38915%0.148SC..THydrogen-bonded Turntrans-74.1-8.2174.9-70.7174.7-172.5-159.40.5113.5S2 E41 L42 A43 Y47S2-R45 PolarHBondContact O-NH2 2.63Å; E41-R45 WeakPolarHBondContact O-CB 3.49Å; E41-R45 VanDerWaalsContact O-CG 3.24Å; E41-R45 WeakPolarHBondContact O-CG 3.34Å; E41-R45 PolarHBondContact O-N 2.92Å; E41-R45 IonicContact OE1-CZ 3.22Å; E41-R45 IonicContact OE1-NE 3.55Å; E41-R45 PolarHBondContact OE1-NE 3.12Å; E41-R45 IonicContact OE1-NH2 2.86Å; E41-R45 PolarHBondContact OE1-NH2 2.78Å; L42-R45 PolarHBondContact O-N 2.83Å; A43-R45 VanDerWaalsContact C-N 3.3Å; A43-R45 PolarHBondContact O-N 3.02Å; R45-Y47 VanDerWaalsContact C-N 3.27Å
46G95.4Very high96.3Very high19 Ų1933 Ų3320%0.19615%0.148CC..THydrogen-bonded Turntrans71.321.3-172.900000113.4L42 A43 R44 Y48 N49L42-G46 PolarHBondContact O-N 2.79Å; A43-G46 PolarHBondContact O-N 3.37Å; R44-G46 PolarHBondContact O-N 3.02Å; G46-Y48 PolarHBondContact O-N 3.15Å; G46-N49 WeakPolarHBondContact CA-ND2 3.48Å; G46-N49 VanDerWaalsContact O-CB 3.23Å; G46-N49 WeakPolarHBondContact O-CB 3.14Å; G46-N49 PolarHBondContact O-N 3.33Å
47Y96.1Very high96.2Very high70 Ų7034.8 Ų34.828%0.27516%0.157SC..THydrogen-bonded Turntrans-60.4-32.4179.2-173.6-92.7000112.3L42 R45 N49 T51 P67 G74 A75 S110L42-Y47 HydrophobicContact CB-CD1 4.33Å; L42-Y47 HydrophobicContact CB-CG 4.33Å; L42-Y47 HydrophobicContact CD1-CD1 4.39Å; L42-Y47 HydrophobicContact CD2-CD1 3.91Å; L42-Y47 HydrophobicContact CD2-CD2 3.87Å; L42-Y47 HydrophobicContact CD2-CE1 4.36Å; L42-Y47 HydrophobicContact CD2-CE2 4.32Å; L42-Y47 HydrophobicContact CD2-CG 3.64Å; L42-Y47 HydrophobicContact CG-CD1 4.43Å; L42-Y47 HydrophobicContact CG-CG 4.47Å; L42-Y47 WeakPolarHBondContact O-CB 3.5Å; L42-Y47 PolarHBondContact O-N 2.81Å; R45-Y47 VanDerWaalsContact C-N 3.27Å; Y47-N49 VanDerWaalsContact C-N 3.35Å; Y47-T51 WeakPolarHBondContact O-CG2 3.22Å; Y47-P67 HydrophobicContact CD1-CG 3.87Å; Y47-P67 HydrophobicContact CE1-CG 3.21Å; Y47-P67 HydrophobicContact CE2-CG 3.98Å; Y47-P67 HydrophobicContact CG-CG 4.49Å; Y47-P67 WeakPolarHBondContact OH-CG 3.44Å; Y47-G74 WeakPolarHBondContact OH-CA 3.27Å; Y47-A75 PolarHBondContact OH-N 2.68Å; Y47-S110 VanDerWaalsContact CE1-CB 3.48Å; Y47-S110 WeakPolarHBondContact CE1-OG 3.38Å
48Y97.4Very high96.1Very high0 Ų040.5 Ų40.50%018%0.182CC..THydrogen-bonded Turntrans-86.2-3.2177.2-61.8-53000113.8F39 L42 A43 G46 N50 T51 S110 F112 T162F39-Y48 AromaticContact CD2-CE2 3.7Å; F39-Y48 HydrophobicContact CD2-CE2 3.7Å; F39-Y48 AromaticContact CD2-CZ 3.91Å; F39-Y48 WeakPolarHBondContact CD2-OH 3.28Å; F39-Y48 HydrophobicContact CE2-CD2 4.46Å; F39-Y48 AromaticContact CE2-CE2 3.76Å; F39-Y48 HydrophobicContact CE2-CE2 3.76Å; F39-Y48 HydrophobicContact CG-CE2 4.46Å; L42-Y48 HydrophobicContact CB-CD2 4.26Å; L42-Y48 HydrophobicContact CB-CE2 3.61Å; L42-Y48 HydrophobicContact CD1-CE2 4.5Å; L42-Y48 WeakPolarHBondContact CD1-OH 3.45Å; A43-Y48 HydrophobicContact CB-CD2 4.09Å; A43-Y48 HydrophobicContact CB-CE2 4.46Å; G46-Y48 PolarHBondContact O-N 3.15Å; Y48-N50 PolarHBondContact O-N 2.86Å; Y48-T51 WeakPolarHBondContact O-CB 3.32Å; Y48-T51 WeakPolarHBondContact O-CG2 3.2Å; Y48-T51 PolarHBondContact O-N 2.88Å; Y48-T51 PolarHBondContact O-OG1 3.33Å; Y48-S110 WeakPolarHBondContact CE1-O 3.12Å; Y48-S110 PolarHBondContact OH-O 3.13Å; Y48-F112 HydrophobicContact CD1-CE1 4.27Å; Y48-F112 HydrophobicContact CE1-CD1 4.22Å; Y48-F112 HydrophobicContact CE1-CE1 4.01Å; Y48-T162 HydrophobicContact CD2-CG2 4.43Å
49N96.1Very high95.8Very high65 Ų6546.1 Ų46.135%0.34821%0.212SC..THydrogen-bonded Turntrans-67.6135.1179.5-64.1-5.7000110.6G46 Y47 T51 I159 R161 T162G46-N49 WeakPolarHBondContact CA-ND2 3.48Å; G46-N49 VanDerWaalsContact O-CB 3.23Å; G46-N49 WeakPolarHBondContact O-CB 3.14Å; G46-N49 PolarHBondContact O-N 3.33Å; Y47-N49 VanDerWaalsContact C-N 3.35Å; N49-T51 PolarHBondContact O-N 2.92Å; N49-T51 VanDerWaalsContact O-N 3.13Å; N49-I159 CarbonylContact C-O 3.57Å; N49-R161 WeakPolarHBondContact OD1-CA 3.18Å; N49-T162 PolarHBondContact OD1-N 2.97Å; N49-T162 PolarHBondContact OD1-OG1 2.77Å
50N95.8Very high95.7Very high109 Ų10948.2 Ų48.258%0.58322%0.221SC*.THydrogen-bonded Turntrans56.917-174.5-156.930.5000114.8Y48 I159Y48-N50 PolarHBondContact O-N 2.86Å; N50-I159 VanDerWaalsContact CA-O 3.23Å; N50-I159 WeakPolarHBondContact CA-O 3.24Å; N50-I159 PolarHBondContact N-O 2.9Å
51T96.8Very high95.7Very high6 Ų648.4 Ų48.44%0.03722%0.222CC..EExtended strand (participates in β ladder)trans-82.9159.3172.3690000110.3Y47 Y48 N49 P67 K158 I159Y47-T51 WeakPolarHBondContact O-CG2 3.22Å; Y48-T51 WeakPolarHBondContact O-CB 3.32Å; Y48-T51 WeakPolarHBondContact O-CG2 3.2Å; Y48-T51 PolarHBondContact O-N 2.88Å; Y48-T51 PolarHBondContact O-OG1 3.33Å; N49-T51 PolarHBondContact O-N 2.92Å; N49-T51 VanDerWaalsContact O-N 3.13Å; T51-P67 HydrophobicContact CG2-CB 4.18Å; T51-P67 HydrophobicContact CG2-CG 4.32Å; T51-K158 CarbonylContact O-C 3.5Å; T51-K158 VanDerWaalsContact O-CA 3.22Å; T51-K158 WeakPolarHBondContact O-CA 3.4Å; T51-I159 PolarHBondContact N-O 3.22Å; T51-I159 PolarHBondContact O-N 3.36Å
52K95.7Very high95.7Very high63 Ų6348.4 Ų48.427%0.27422%0.222SC..EExtended strand (participates in β ladder)trans-117.2155.7-177.258.7174.5134.7-160.90113.5H54 D156 I157 K158K52-H54 HydrophobicContact CG-CB 4.44Å; K52-H54 PolarHBondContact O-N 3.01Å; K52-H54 VanDerWaalsContact O-N 3.15Å; K52-D156 WeakPolarHBondContact CD-OD1 3.24Å; K52-D156 IonicContact NZ-OD1 2.86Å; K52-D156 PolarHBondContact NZ-OD1 3.38Å; K52-D156 IonicContact NZ-OD2 2.74Å; K52-D156 PolarHBondContact NZ-OD2 3.02Å; K52-I157 VanDerWaalsContact CA-O 3.28Å; K52-I157 WeakPolarHBondContact CA-O 3.44Å; K52-I157 WeakPolarHBondContact CB-O 3.33Å; K52-K158 HydrophobicContact CB-CG 4.29Å
53F97.2Very high95.8Very high2 Ų249.3 Ų49.31%0.00923%0.226CC..  trans-74.398.1160.4-61.5-65.3000107.9T18 R55 I56 V62 Q63 F112 V142 I157 I159T18-F53 HydrophobicContact CG2-CE2 4.02Å; T18-F53 HydrophobicContact CG2-CZ 4.44Å; F53-R55 VanDerWaalsContact C-N 3.3Å; F53-I56 HydrophobicContact CB-CD1 4.1Å; F53-I56 HydrophobicContact CB-CG1 4.23Å; F53-V62 HydrophobicContact CB-CG1 4Å; F53-V62 HydrophobicContact CD1-CG1 3.48Å; F53-V62 VanDerWaalsContact CD1-CG1 3.48Å; F53-V62 HydrophobicContact CD2-CG1 4.2Å; F53-V62 HydrophobicContact CE1-CG1 3.95Å; F53-V62 HydrophobicContact CG-CG1 3.62Å; F53-V62 HydrophobicContact CZ-CG1 4.48Å; F53-Q63 CarbonylContact C-O 3.46Å; F53-Q63 VanDerWaalsContact CA-O 3.22Å; F53-Q63 WeakPolarHBondContact CA-O 3.42Å; F53-F112 HydrophobicContact CE1-CE2 4.26Å; F53-F112 HydrophobicContact CE1-CZ 4.28Å; F53-V142 HydrophobicContact CD2-CG1 4.21Å; F53-I157 HydrophobicContact CD2-CB 4.13Å; F53-I157 HydrophobicContact CD2-CG2 3.67Å; F53-I157 HydrophobicContact CE2-CG2 4.16Å; F53-I157 PolarHBondContact N-O 3.37Å; F53-I159 HydrophobicContact CE1-CD1 4.16Å; F53-I159 HydrophobicContact CE1-CG1 4.48Å; F53-I159 HydrophobicContact CE2-CG1 4.08Å; F53-I159 HydrophobicContact CZ-CD1 3.97Å; F53-I159 HydrophobicContact CZ-CG1 3.87Å
54H95.7Very high95.8Very high11 Ų1149.3 Ų49.35%0.05123%0.226CC..  trans-84.4-9.2-173.461.9-93.5000112.4K52 Q63 G71 Q111 R152K52-H54 HydrophobicContact CG-CB 4.44Å; K52-H54 PolarHBondContact O-N 3.01Å; K52-H54 VanDerWaalsContact O-N 3.15Å; H54-Q63 PolarHBondContact N-O 2.85Å; H54-Q63 VanDerWaalsContact N-O 3.16Å; H54-G71 VanDerWaalsContact CD2-CA 3.48Å; H54-G71 WeakPolarHBondContact CD2-CA 3.22Å; H54-G71 WeakPolarHBondContact NE2-CA 3.14Å; H54-Q111 PolarHBondContact CE1-OE1 2.67Å; H54-Q111 VanDerWaalsContact CE1-OE1 3.26Å; H54-Q111 PolarHBondContact NE2-OE1 3.47Å; H54-R152 WeakPolarHBondContact O-CG 3.49Å
55R96.8Very high95.8Very high91 Ų9143.1 Ų43.134%0.34320%0.203SC..EExtended strand (participates in β ladder)trans-146.1123.3178-172.4175.1-178-146.23.8110.8F53 M61 Q63 D151F53-R55 VanDerWaalsContact C-N 3.3Å; R55-M61 HydrophobicContact CB-CE 4.45Å; R55-M61 HydrophobicContact CG-CE 3.8Å; R55-Q63 HydrophobicContact CB-CB 4.21Å; R55-Q63 PolarHBondContact N-O 3.16Å; R55-Q63 PolarHBondContact O-N 3.07Å; R55-D151 CarbonylContact C-O 3.5Å; R55-D151 WeakPolarHBondContact CA-O 3.04Å; R55-D151 HydrophobicContact CG-CB 3.79Å; R55-D151 IonicContact CZ-OD2 2.59Å; R55-D151 IonicContact NE-OD2 3.13Å; R55-D151 PolarHBondContact NE-OD2 2.82Å; R55-D151 IonicContact NH2-OD2 3.49Å; R55-D151 PolarHBondContact NH2-OD2 2.88Å
56I97.1Very high95.9Very high1 Ų138.2 Ų38.21%0.00518%0.184CC..EExtended strand (participates in β ladder)trans-132.6126.2179.4-59.8-170.3000108F53 V62 V142 V145 T147 D151 P153 I157F53-I56 HydrophobicContact CB-CD1 4.1Å; F53-I56 HydrophobicContact CB-CG1 4.23Å; I56-V62 HydrophobicContact CD1-CG1 4.26Å; I56-V62 HydrophobicContact CG1-CG1 4.18Å; I56-V62 HydrophobicContact CG2-CG2 4.32Å; I56-V142 HydrophobicContact CD1-CG1 3.57Å; I56-V142 WeakPolarHBondContact CD1-O 3.2Å; I56-V145 HydrophobicContact CD1-CG2 3.9Å; I56-T147 HydrophobicContact CB-CG2 3.99Å; I56-T147 HydrophobicContact CG2-CG2 4.41Å; I56-T147 WeakPolarHBondContact O-CG2 3.45Å; I56-D151 PolarHBondContact N-O 2.89Å; I56-P153 HydrophobicContact CB-CG 4.19Å; I56-P153 HydrophobicContact CD1-CB 4.5Å; I56-P153 HydrophobicContact CD1-CG 3.45Å; I56-P153 VanDerWaalsContact CD1-CG 3.45Å; I56-P153 HydrophobicContact CG1-CG 3.63Å; I56-I157 HydrophobicContact CD1-CD1 3.8Å
57I95.2Very high95.8Very high36 Ų3640.2 Ų40.219%0.18519%0.194CC..EExtended strand (participates in β ladder)trans-126.4115.7176.6-59.8172.7000107.2D59 F60 M61 L116 D151I57-D59 PolarHBondContact O-N 3.08Å; I57-F60 HydrophobicContact CB-CB 3.92Å; I57-F60 HydrophobicContact CB-CD1 3.91Å; I57-F60 HydrophobicContact CB-CG 4.42Å; I57-F60 HydrophobicContact CD1-CD1 3.71Å; I57-F60 HydrophobicContact CD1-CE1 4.16Å; I57-F60 HydrophobicContact CG1-CD1 4.37Å; I57-F60 HydrophobicContact CG2-CB 3.65Å; I57-F60 HydrophobicContact CG2-CD1 3.98Å; I57-F60 HydrophobicContact CG2-CG 4.3Å; I57-F60 PolarHBondContact O-N 3.26Å; I57-M61 HydrophobicContact CD1-CE 3.96Å; I57-M61 HydrophobicContact CG1-CE 4.34Å; I57-M61 PolarHBondContact N-O 2.99Å; I57-M61 PolarHBondContact O-N 3.16Å; I57-L116 WeakPolarHBondContact O-CD1 3.43Å; I57-D151 HydrophobicContact CD1-CB 4.3Å; I57-D151 WeakPolarHBondContact CD1-OD2 3.42Å; I57-D151 HydrophobicContact CG1-CB 3.74Å
58K93.8Very high95.6Very high139 Ų13941 Ų4160%0.60421%0.206SC*.THydrogen-bonded Turntrans-53.1136.5179.6-172.1-179.7175.3178.10110.8F60K58-F60 PolarHBondContact O-N 2.65Å
59D91.5Very high95.3Very high117 Ų11741.3 Ų41.363%0.62621%0.209SC*.THydrogen-bonded Turntrans59.89.9-178.7-53.7-42.7000115.1I57I57-D59 PolarHBondContact O-N 3.08Å
60F94.8Very high95.1Very high44 Ų4441.5 Ų41.519%0.19321%0.213CC..THydrogen-bonded Turntrans-119.1-75.7176.6-179.6-139000111.5I57 K58 L116 T119 W121 L122I57-F60 HydrophobicContact CB-CB 3.92Å; I57-F60 HydrophobicContact CB-CD1 3.91Å; I57-F60 HydrophobicContact CB-CG 4.42Å; I57-F60 HydrophobicContact CD1-CD1 3.71Å; I57-F60 HydrophobicContact CD1-CE1 4.16Å; I57-F60 HydrophobicContact CG1-CD1 4.37Å; I57-F60 HydrophobicContact CG2-CB 3.65Å; I57-F60 HydrophobicContact CG2-CD1 3.98Å; I57-F60 HydrophobicContact CG2-CG 4.3Å; I57-F60 PolarHBondContact O-N 3.26Å; K58-F60 PolarHBondContact O-N 2.65Å; F60-L116 PolarHBondContact O-N 2.85Å; F60-T119 HydrophobicContact CD2-CG2 3.43Å; F60-T119 VanDerWaalsContact CD2-CG2 3.43Å; F60-T119 HydrophobicContact CE2-CG2 3.61Å; F60-W121 AromaticContact CD2-CZ2 3.63Å; F60-W121 HydrophobicContact CD2-CZ2 3.63Å; F60-W121 AromaticContact CE2-CE2 3.82Å; F60-W121 AromaticContact CE2-CZ2 3.51Å; F60-W121 HydrophobicContact CE2-CZ2 3.51Å; F60-W121 AromaticContact CE2-NE1 3.59Å; F60-W121 AromaticContact CZ-NE1 3.98Å; F60-L122 HydrophobicContact CE2-CD1 3.91Å; F60-L122 HydrophobicContact CE2-CG 4.49Å; F60-L122 HydrophobicContact CZ-CD1 4.11Å
61M96.1Very high94.8Very high4 Ų437.5 Ų37.52%0.0220%0.197CC..EExtended strand (participates in β ladder)trans-163.3160.3-173.665.991.2-16400114.1R55 I57 Q63 F113 L114R55-M61 HydrophobicContact CB-CE 4.45Å; R55-M61 HydrophobicContact CG-CE 3.8Å; I57-M61 HydrophobicContact CD1-CE 3.96Å; I57-M61 HydrophobicContact CG1-CE 4.34Å; I57-M61 PolarHBondContact N-O 2.99Å; I57-M61 PolarHBondContact O-N 3.16Å; M61-Q63 HydrophobicContact CE-CB 3.88Å; M61-Q63 HydrophobicContact SD-CB 3.45Å; M61-Q63 WeakPolarHBondContact SD-CB 3.47Å; M61-F113 HydrophobicContact CB-CB 4.4Å; M61-F113 HydrophobicContact CB-CD2 3.97Å; M61-F113 HydrophobicContact SD-CB 3.87Å; M61-F113 HydrophobicContact SD-CG 4.45Å; M61-L114 CarbonylContact C-O 3.59Å; M61-L114 VanDerWaalsContact CA-O 3.22Å; M61-L114 WeakPolarHBondContact CA-O 3.23Å; M61-L114 WeakPolarHBondContact CB-O 3.22Å
62V97.4Very high94.5Very high1 Ų148.5 Ų48.51%0.00624%0.238CC..EExtended strand (participates in β ladder)trans-116.6113.6172.6178.10000107.9F53 I56 F113 L114 L116 V142F53-V62 HydrophobicContact CB-CG1 4Å; F53-V62 HydrophobicContact CD1-CG1 3.48Å; F53-V62 VanDerWaalsContact CD1-CG1 3.48Å; F53-V62 HydrophobicContact CD2-CG1 4.2Å; F53-V62 HydrophobicContact CE1-CG1 3.95Å; F53-V62 HydrophobicContact CG-CG1 3.62Å; F53-V62 HydrophobicContact CZ-CG1 4.48Å; I56-V62 HydrophobicContact CD1-CG1 4.26Å; I56-V62 HydrophobicContact CG1-CG1 4.18Å; I56-V62 HydrophobicContact CG2-CG2 4.32Å; V62-F113 CarbonylContact O-C 3.5Å; V62-F113 WeakPolarHBondContact O-CA 3.38Å; V62-F113 WeakPolarHBondContact O-CB 3.24Å; V62-L114 PolarHBondContact N-O 2.82Å; V62-L114 PolarHBondContact O-N 3.27Å; V62-L116 HydrophobicContact CG2-CD1 3.92Å; V62-L116 HydrophobicContact CG2-CD2 4Å; V62-L116 HydrophobicContact CG2-CG 4.09Å; V62-V142 HydrophobicContact CB-CG1 4.44Å; V62-V142 HydrophobicContact CG1-CG1 3.58Å; V62-V142 HydrophobicContact CG2-CG1 3.96Å
63Q97.8Very high94.3Very high25 Ų2546.5 Ų46.512%0.11724%0.236CC..EExtended strand (participates in β ladder)trans-109.8136.2-177.2173.9179.5-3.300112F53 H54 R55 M61 A101 F112 F113F53-Q63 CarbonylContact C-O 3.46Å; F53-Q63 VanDerWaalsContact CA-O 3.22Å; F53-Q63 WeakPolarHBondContact CA-O 3.42Å; H54-Q63 PolarHBondContact N-O 2.85Å; H54-Q63 VanDerWaalsContact N-O 3.16Å; R55-Q63 HydrophobicContact CB-CB 4.21Å; R55-Q63 PolarHBondContact N-O 3.16Å; R55-Q63 PolarHBondContact O-N 3.07Å; M61-Q63 HydrophobicContact CE-CB 3.88Å; M61-Q63 HydrophobicContact SD-CB 3.45Å; M61-Q63 WeakPolarHBondContact SD-CB 3.47Å; Q63-A101 HydrophobicContact CG-CB 4.46Å; Q63-F112 WeakPolarHBondContact CA-O 3.4Å; Q63-F113 HydrophobicContact CB-CB 3.99Å
64G97Very high94Very high0 Ų048 Ų480%025%0.251CS..EExtended strand (participates in β ladder)trans-151.7-161.7-178.700000112.3Q111 F112G64-Q111 VanDerWaalsContact O-CA 3.28Å; G64-Q111 WeakPolarHBondContact O-CA 3.44Å; G64-F112 PolarHBondContact N-O 2.76Å; G64-F112 PolarHBondContact O-N 2.71Å; G64-F112 VanDerWaalsContact O-N 3.07Å
65G94.7Very high93.9Very high0 Ų049.8 Ų49.80%027%0.268CS..  trans84.414.4176.200000115.6S110G65-S110 CarbonylContact O-C 3.47Å; G65-S110 WeakPolarHBondContact O-CB 3.37Å; G65-S110 PolarHBondContact O-OG 3.1Å
66D95.8Very high93.8Very high0 Ų046 Ų460%026%0.255CS..BIsolated β-bridgetrans-103.1111.4168.8179.52000110.1T68 G69 T70 G71 R72 G73 Q111D66-T68 PolarHBondContact O-N 3.31Å; D66-T68 WeakPolarHBondContact OD1-CB 3.26Å; D66-T68 PolarHBondContact OD1-N 3.38Å; D66-T68 PolarHBondContact OD1-OG1 2.85Å; D66-T68 PolarHBondContact OD2-OG1 2.75Å; D66-G69 PolarHBondContact O-N 2.94Å; D66-T70 PolarHBondContact OD2-N 3.39Å; D66-T70 VanDerWaalsContact OD2-N 3.09Å; D66-T70 PolarHBondContact OD2-OG1 3.07Å; D66-G71 WeakPolarHBondContact OD2-CA 3.45Å; D66-G71 PolarHBondContact OD2-N 3.16Å; D66-R72 PolarHBondContact OD2-N 2.96Å; D66-G73 WeakPolarHBondContact OD1-CA 3.38Å; D66-G73 PolarHBondContact OD2-N 3.12Å; D66-G73 VanDerWaalsContact OD2-N 3.12Å; D66-Q111 HydrophobicContact CB-CG 3.96Å
67P93.3Very high93.7Very high60 Ų6046.8 Ų46.839%0.3926%0.259SS..THydrogen-bonded Turntrans-64.3-23.3177.5-21.232.3000114.7Y47 T51 G69Y47-P67 HydrophobicContact CD1-CG 3.87Å; Y47-P67 HydrophobicContact CE1-CG 3.21Å; Y47-P67 HydrophobicContact CE2-CG 3.98Å; Y47-P67 HydrophobicContact CG-CG 4.49Å; Y47-P67 WeakPolarHBondContact OH-CG 3.44Å; T51-P67 HydrophobicContact CG2-CB 4.18Å; T51-P67 HydrophobicContact CG2-CG 4.32Å; P67-G69 VanDerWaalsContact C-N 3.27Å
68T92.9Very high93.5Very high86 Ų8648.2 Ų48.253%0.52827%0.265SS..THydrogen-bonded Turntrans-77.5-19.2175.5740000111.8D66 T70D66-T68 PolarHBondContact O-N 3.31Å; D66-T68 WeakPolarHBondContact OD1-CB 3.26Å; D66-T68 PolarHBondContact OD1-N 3.38Å; D66-T68 PolarHBondContact OD1-OG1 2.85Å; D66-T68 PolarHBondContact OD2-OG1 2.75Å; T68-T70 PolarHBondContact O-N 2.99Å; T68-T70 WeakPolarHBondContact OG1-CG2 3.18Å; T68-T70 PolarHBondContact OG1-N 2.92Å; T68-T70 PolarHBondContact OG1-OG1 3.42Å
69G90.7Very high93.1Very high8 Ų845 Ų458%0.08227%0.271CS..SBendtrans6613-175.300000114.3D66 P67D66-G69 PolarHBondContact O-N 2.94Å; P67-G69 VanDerWaalsContact C-N 3.27Å
70T90.8Very high93Very high68 Ų6847.1 Ų47.142%0.41727%0.274SS..SBendtrans-87.8-23.4-17763.90000112.8D66 T68 R72 R152D66-T70 PolarHBondContact OD2-N 3.39Å; D66-T70 VanDerWaalsContact OD2-N 3.09Å; D66-T70 PolarHBondContact OD2-OG1 3.07Å; T68-T70 PolarHBondContact O-N 2.99Å; T68-T70 WeakPolarHBondContact OG1-CG2 3.18Å; T68-T70 PolarHBondContact OG1-N 2.92Å; T68-T70 PolarHBondContact OG1-OG1 3.42Å; T70-R72 VanDerWaalsContact C-N 3.31Å; T70-R72 PolarHBondContact OG1-N 3.15Å; T70-R72 VanDerWaalsContact OG1-N 3.16Å; T70-R152 PolarHBondContact O-NH2 3.33Å
71G90Very high92.9Very high25 Ų2550.5 Ų50.526%0.25829%0.291SS..SBendtrans84.51.2-168.700000113.7H54 D66 Q111H54-G71 VanDerWaalsContact CD2-CA 3.48Å; H54-G71 WeakPolarHBondContact CD2-CA 3.22Å; H54-G71 WeakPolarHBondContact NE2-CA 3.14Å; D66-G71 WeakPolarHBondContact OD2-CA 3.45Å; D66-G71 PolarHBondContact OD2-N 3.16Å; G71-Q111 VanDerWaalsContact C-NE2 3.29Å; G71-Q111 PolarHBondContact O-NE2 3.14Å
72R89.9Confident92.8Very high238 Ų23851.1 Ų51.190%0.89829%0.293SS*.SBendtrans-116.7-10.2-178.7-59.2-175.8-177.5-162.7-0.4113.3D66 T70D66-R72 PolarHBondContact OD2-N 2.96Å; T70-R72 VanDerWaalsContact C-N 3.31Å; T70-R72 PolarHBondContact OG1-N 3.15Å; T70-R72 VanDerWaalsContact OG1-N 3.16Å
73G91.3Very high92.8Very high21 Ų2155.5 Ų55.522%0.21631%0.314CS..  trans-92.7-170.3178.900000112.5D66 Q111D66-G73 WeakPolarHBondContact OD1-CA 3.38Å; D66-G73 PolarHBondContact OD2-N 3.12Å; D66-G73 VanDerWaalsContact OD2-N 3.12Å; G73-Q111 PolarHBondContact O-NE2 2.76Å
74G90.8Very high92.7Very high33 Ų3355.5 Ų55.534%0.3432%0.315SS..  trans108.1143-178.800000112.5Y47 S110Y47-G74 WeakPolarHBondContact OH-CA 3.27Å; G74-S110 WeakPolarHBondContact CA-OG 3.22Å
75A93.8Very high92.6Very high49 Ų4956.7 Ų56.741%0.40532%0.32SS..  trans-141.7142.9179.700000110Y47 S110Y47-A75 PolarHBondContact OH-N 2.68Å; A75-S110 PolarHBondContact N-OG 3.17Å; A75-S110 WeakPolarHBondContact O-CB 3.49Å
76S94.9Very high92.6Very high10 Ų1060.6 Ų60.67%0.0734%0.341CS..  trans-77.5166.9175.484.30000111.4N38 F78 G79 K80N38-S76 WeakPolarHBondContact OD1-CA 3.41Å; N38-S76 VanDerWaalsContact OD1-CB 3.29Å; N38-S76 WeakPolarHBondContact OD1-CB 3.49Å; S76-F78 PolarHBondContact O-N 3.44Å; S76-F78 WeakPolarHBondContact OG-CB 3.4Å; S76-F78 PolarHBondContact OG-N 2.87Å; S76-G79 PolarHBondContact O-N 3.15Å; S76-K80 WeakPolarHBondContact CB-O 3.19Å; S76-K80 PolarHBondContact OG-O 3.44Å
77I94.5Very high92.4Very high18 Ų1864 Ų649%0.09236%0.356CS..THydrogen-bonded Turntrans-66.4-14.9171.267.7170.8000113.5I4 K37 N38 E41 L42 G79I4-I77 HydrophobicContact CG2-CD1 4.16Å; K37-I77 HydrophobicContact CD-CD1 4.29Å; K37-I77 HydrophobicContact CG-CD1 3.96Å; N38-I77 HydrophobicContact CB-CG1 4.34Å; N38-I77 PolarHBondContact OD1-N 2.86Å; E41-I77 HydrophobicContact CB-CD1 4.1Å; E41-I77 HydrophobicContact CB-CG2 3.94Å; E41-I77 HydrophobicContact CG-CB 4.49Å; E41-I77 HydrophobicContact CG-CD1 4.26Å; E41-I77 HydrophobicContact CG-CG2 3.79Å; L42-I77 HydrophobicContact CD2-CG2 3.8Å; L42-I77 HydrophobicContact CG-CG2 3.76Å; I77-G79 VanDerWaalsContact C-N 3.3Å
78F91.9Very high92.3Very high67 Ų6766 Ų6629%0.29437%0.369SS..THydrogen-bonded Turntrans-86.2-2.4-179.3-50.7-69.2000112.6I4 K34 N38 S76 K80 F82I4-F78 HydrophobicContact CD1-CD1 3.78Å; I4-F78 HydrophobicContact CD1-CE1 4.21Å; I4-F78 HydrophobicContact CG2-CE1 4.4Å; K34-F78 HydrophobicContact CB-CZ 4.4Å; N38-F78 HydrophobicContact CB-CE2 4.15Å; S76-F78 PolarHBondContact O-N 3.44Å; S76-F78 WeakPolarHBondContact OG-CB 3.4Å; S76-F78 PolarHBondContact OG-N 2.87Å; F78-K80 PolarHBondContact O-N 3.38Å; F78-F82 HydrophobicContact CD2-CB 3.95Å; F78-F82 AromaticContact CD2-CD1 3.94Å; F78-F82 HydrophobicContact CD2-CD1 3.94Å; F78-F82 AromaticContact CD2-CG 3.95Å; F78-F82 HydrophobicContact CD2-CG 3.95Å; F78-F82 HydrophobicContact CE2-CB 4.37Å; F78-F82 HydrophobicContact CE2-CD1 4.19Å; F78-F82 HydrophobicContact CE2-CD2 4.37Å; F78-F82 HydrophobicContact CE2-CG 4.06Å
79G86Confident92.2Very high72 Ų7267.8 Ų67.874%0.74238%0.376SS*.SBendtrans78.6-8.6178.400000115S76 I77S76-G79 PolarHBondContact O-N 3.15Å; I77-G79 VanDerWaalsContact C-N 3.3Å
80K88Confident92.4Very high160 Ų16068.8 Ų68.870%0.69638%0.379SS*.SBendtrans-140.3174.6174.157.3170179.8176.30110.3S76 F78S76-K80 WeakPolarHBondContact CB-O 3.19Å; S76-K80 PolarHBondContact OG-O 3.44Å; F78-K80 PolarHBondContact O-N 3.38Å
81E93.4Very high92.6Very high115 Ų11571.1 Ų71.154%0.53738%0.384SS..  trans-58.5151.1167.7-68.4171.7176.500111.4T107 N108E81-T107 WeakPolarHBondContact OE2-CB 3.28Å; E81-T107 VanDerWaalsContact OE2-CG2 3.3Å; E81-T107 WeakPolarHBondContact OE2-CG2 3.5Å; E81-N108 VanDerWaalsContact CA-O 3.28Å; E81-N108 WeakPolarHBondContact CA-O 3.28Å
82F95.1Very high92.9Very high17 Ų1770 Ų708%0.07537%0.371CS..BIsolated β-bridgetrans-132.1159.9-179.471.5-85.5000112.8T35 N38 F78 M100 D106 N108T35-F82 HydrophobicContact CG2-CZ 4.46Å; N38-F82 HydrophobicContact CB-CE1 4.21Å; N38-F82 HydrophobicContact CB-CZ 4.13Å; F78-F82 HydrophobicContact CD2-CB 3.95Å; F78-F82 AromaticContact CD2-CD1 3.94Å; F78-F82 HydrophobicContact CD2-CD1 3.94Å; F78-F82 AromaticContact CD2-CG 3.95Å; F78-F82 HydrophobicContact CD2-CG 3.95Å; F78-F82 HydrophobicContact CE2-CB 4.37Å; F78-F82 HydrophobicContact CE2-CD1 4.19Å; F78-F82 HydrophobicContact CE2-CD2 4.37Å; F78-F82 HydrophobicContact CE2-CG 4.06Å; F82-M100 HydrophobicContact CE1-CE 4.31Å; F82-M100 HydrophobicContact CZ-CE 4.12Å; F82-D106 CarbonylContact C-O 3.57Å; F82-D106 CarbonylContact O-C 3.6Å; F82-D106 VanDerWaalsContact O-C 3.26Å; F82-D106 VanDerWaalsContact O-O 3.13Å; F82-N108 HydrophobicContact CD1-CB 3.71Å; F82-N108 WeakPolarHBondContact CD1-O 3.28Å; F82-N108 HydrophobicContact CD2-CB 4.01Å; F82-N108 HydrophobicContact CE1-CB 3.4Å; F82-N108 WeakPolarHBondContact CE1-O 3.44Å; F82-N108 HydrophobicContact CE2-CB 3.71Å; F82-N108 HydrophobicContact CG-CB 4.01Å; F82-N108 HydrophobicContact CZ-CB 3.4Å; F82-N108 VanDerWaalsContact CZ-CB 3.4Å; F82-N108 PolarHBondContact N-O 3.26Å; F82-N108 VanDerWaalsContact N-O 3.1Å; F82-N108 WeakPolarHBondContact O-CB 3.22Å; F82-N108 PolarHBondContact O-N 2.81Å; F82-N108 VanDerWaalsContact O-N 3.14Å; F82-N108 PolarHBondContact O-ND2 2.72Å
83E96.1Very high93.1Very high94 Ų9463.4 Ų63.444%0.43936%0.358SS..  trans-59152.8-174.168.3-163.6-15100114.1K34 D106 N108K34-E83 HydrophobicContact CD-CG 4.32Å; K34-E83 IonicContact NZ-OE1 2.71Å; K34-E83 PolarHBondContact NZ-OE1 2.88Å; K34-E83 IonicContact NZ-OE2 2.81Å; K34-E83 PolarHBondContact NZ-OE2 2.81Å; K34-E83 VanDerWaalsContact NZ-OE2 3.13Å; E83-D106 VanDerWaalsContact CA-OD1 3.22Å; E83-D106 WeakPolarHBondContact CA-OD1 3.49Å; E83-N108 PolarHBondContact O-ND2 3.36Å; E83-N108 VanDerWaalsContact O-ND2 3.13Å
84D95.7Very high93.2Very high25 Ų2563.3 Ų63.313%0.13436%0.357CS..  trans-75.9135.6170.9-73.9-54.4000111.5L86 N102 P105 D106 N108 S127D84-L86 HydrophobicContact CB-CD1 4.43Å; D84-L86 HydrophobicContact CB-CD2 4.11Å; D84-L86 HydrophobicContact CB-CG 3.95Å; D84-N102 PolarHBondContact OD1-ND2 3.38Å; D84-P105 WeakPolarHBondContact OD2-CA 3.35Å; D84-D106 PolarHBondContact N-OD1 3.44Å; D84-D106 PolarHBondContact OD2-N 2.92Å; D84-N108 PolarHBondContact OD1-ND2 2.92Å; D84-N108 PolarHBondContact OD1-OD1 2.73Å; D84-S127 VanDerWaalsContact CA-OG 3.26Å; D84-S127 WeakPolarHBondContact CA-OG 3.39Å; D84-S127 PolarHBondContact OD1-OG 3.4Å
85E95.6Very high93.5Very high25 Ų2563.9 Ų63.912%0.11736%0.359CS..  trans-104.678.3173.3-68.9178.412600109.3A32 P33 K34 T35 S127A32-E85 VanDerWaalsContact CA-CD 3.49Å; A32-E85 WeakPolarHBondContact CA-OE2 3.4Å; A32-E85 HydrophobicContact CB-CB 3.9Å; A32-E85 WeakPolarHBondContact CB-OE2 3.44Å; P33-E85 WeakPolarHBondContact CD-OE1 3.44Å; P33-E85 WeakPolarHBondContact CG-OE1 3.46Å; K34-E85 WeakPolarHBondContact CB-OE1 3.48Å; K34-E85 PolarHBondContact N-OE1 2.89Å; K34-E85 PolarHBondContact N-OE2 3.08Å; K34-E85 VanDerWaalsContact N-OE2 3.16Å; T35-E85 VanDerWaalsContact CB-OE2 3.28Å; T35-E85 WeakPolarHBondContact CB-OE2 3.34Å; T35-E85 PolarHBondContact N-OE2 3.02Å; T35-E85 PolarHBondContact OG1-OE2 2.98Å; E85-S127 PolarHBondContact N-OG 3.45Å
86L94.1Very high93.6Very high82 Ų8261.7 Ų61.743%0.42934%0.341SS..  trans-87.8128.7-178.4-54.2177.1000110.7D84 G124D84-L86 HydrophobicContact CB-CD1 4.43Å; D84-L86 HydrophobicContact CB-CD2 4.11Å; D84-L86 HydrophobicContact CB-CG 3.95Å; L86-G124 VanDerWaalsContact CD1-O 3.22Å; L86-G124 WeakPolarHBondContact CD1-O 3.01Å
87H91.8Very high93.8Very high70 Ų7062.1 Ų62.132%0.32434%0.342SS..  trans-125.7130.5179.1-153.7-83.3000111H31 D89 L90H31-H87 AromaticContact CD2-CD2 3.88Å; H31-H87 AromaticContact CD2-CE1 3.82Å; H31-H87 AromaticContact CD2-CG 3.73Å; H31-H87 AromaticContact CD2-ND1 3.68Å; H31-H87 AromaticContact CD2-NE2 3.94Å; H87-D89 IonicContact CE1-OD2 3.18Å; H87-D89 PolarHBondContact CE1-OD2 2.89Å; H87-D89 IonicContact ND1-OD2 3.71Å; H87-D89 PolarHBondContact ND1-OD2 2.99Å; H87-D89 PolarHBondContact O-N 2.84Å; H87-L90 HydrophobicContact CB-CB 4.34Å; H87-L90 HydrophobicContact CB-CD1 4.19Å; H87-L90 HydrophobicContact CB-CG 4.12Å; H87-L90 PolarHBondContact O-N 3.27Å
88P90.1Very high93.9Very high102 Ų10261.2 Ų61.266%0.66234%0.337SS*.THydrogen-bonded Turntrans-62.8-25.9-176.124.3-34.7000113.9L90 K91P88-L90 VanDerWaalsContact C-N 3.34Å; P88-K91 WeakPolarHBondContact O-CE 3.4Å
89D92.2Very high94.2Very high124 Ų12458 Ų5866%0.66332%0.323SS*.THydrogen-bonded Turntrans-79.2-17178-58.7-29.5000113.2H87H87-D89 IonicContact CE1-OD2 3.18Å; H87-D89 PolarHBondContact CE1-OD2 2.89Å; H87-D89 IonicContact ND1-OD2 3.71Å; H87-D89 PolarHBondContact ND1-OD2 2.99Å; H87-D89 PolarHBondContact O-N 2.84Å
90L94.3Very high94.8Very high30 Ų3054.6 Ų54.616%0.15729%0.288CS..  trans-99.3114.8178.7-62.9-176.6000109.6Y28 H31 H87 P88 I128Y28-L90 HydrophobicContact CD2-CD1 4.01Å; Y28-L90 HydrophobicContact CD2-CD2 3.96Å; Y28-L90 HydrophobicContact CE2-CD2 3.95Å; H31-L90 HydrophobicContact CB-CD1 3.55Å; H31-L90 HydrophobicContact CB-CG 4.46Å; H87-L90 HydrophobicContact CB-CB 4.34Å; H87-L90 HydrophobicContact CB-CD1 4.19Å; H87-L90 HydrophobicContact CB-CG 4.12Å; H87-L90 PolarHBondContact O-N 3.27Å; P88-L90 VanDerWaalsContact C-N 3.34Å; L90-I128 HydrophobicContact CB-CB 4.05Å; L90-I128 HydrophobicContact CB-CD1 4.04Å; L90-I128 HydrophobicContact CB-CG2 4.22Å; L90-I128 HydrophobicContact CD1-CB 4.13Å; L90-I128 HydrophobicContact CD1-CG2 4.08Å; L90-I128 WeakPolarHBondContact CD1-O 2.92Å
91K95.6Very high95.1Very high117 Ų11747.6 Ų47.651%0.50926%0.26SS..  trans-132151.6-179.6-61.8-173.1-177.5-1720111P88 T93 I97 D123P88-K91 WeakPolarHBondContact O-CE 3.4Å; K91-T93 HydrophobicContact CB-CG2 3.91Å; K91-T93 PolarHBondContact O-N 3.45Å; K91-I97 WeakPolarHBondContact O-CD1 3.37Å; K91-D123 WeakPolarHBondContact CA-OD1 3.47Å
92F95.4Very high95.1Very high0 Ų044 Ų440%024%0.244CC..  trans-76.268.2176.6-71-75.1000112I97 A99 F113 T115 T119 L122 D123 H126 I128F92-I97 HydrophobicContact CD1-CB 4.28Å; F92-I97 HydrophobicContact CD1-CD1 4.38Å; F92-I97 HydrophobicContact CD1-CG2 3.86Å; F92-I97 HydrophobicContact CE1-CG2 3.83Å; F92-A99 HydrophobicContact CE1-CB 3.6Å; F92-A99 HydrophobicContact CZ-CB 3.48Å; F92-A99 VanDerWaalsContact CZ-CB 3.48Å; F92-F113 AromaticContact CE1-CE2 3.69Å; F92-F113 HydrophobicContact CE1-CE2 3.69Å; F92-F113 AromaticContact CE1-CZ 3.81Å; F92-F113 HydrophobicContact CE1-CZ 3.81Å; F92-F113 HydrophobicContact CZ-CE2 4.1Å; F92-F113 AromaticContact CZ-CZ 3.71Å; F92-F113 HydrophobicContact CZ-CZ 3.71Å; F92-T115 HydrophobicContact CD1-CG2 3.62Å; F92-T115 HydrophobicContact CE1-CG2 3.96Å; F92-T119 WeakPolarHBondContact CB-O 3.37Å; F92-T119 VanDerWaalsContact CB-OG1 3.24Å; F92-T119 WeakPolarHBondContact CB-OG1 3.49Å; F92-T119 WeakPolarHBondContact CG-OG1 3.39Å; F92-T119 PolarHBondContact O-N 3.45Å; F92-L122 HydrophobicContact CD2-CB 3.51Å; F92-L122 HydrophobicContact CE2-CB 3.53Å; F92-L122 WeakPolarHBondContact CE2-O 3.1Å; F92-L122 HydrophobicContact CG-CB 4.23Å; F92-L122 HydrophobicContact CZ-CB 4.25Å; F92-D123 VanDerWaalsContact CD2-OD1 3.3Å; F92-D123 WeakPolarHBondContact CD2-OD1 3.45Å; F92-D123 PolarHBondContact N-OD1 2.9Å; F92-H126 HydrophobicContact CE2-CB 4.12Å; F92-H126 HydrophobicContact CZ-CB 3.92Å; F92-I128 HydrophobicContact CD1-CD1 4.12Å; F92-I128 HydrophobicContact CD1-CG1 4.32Å; F92-I128 HydrophobicContact CD2-CD1 3.88Å; F92-I128 HydrophobicContact CD2-CG1 4.35Å; F92-I128 HydrophobicContact CE1-CD1 4.07Å; F92-I128 HydrophobicContact CE1-CG1 3.76Å; F92-I128 HydrophobicContact CE2-CD1 3.79Å; F92-I128 HydrophobicContact CE2-CG1 3.77Å; F92-I128 HydrophobicContact CG-CD1 4.06Å; F92-I128 HydrophobicContact CZ-CD1 3.9Å; F92-I128 HydrophobicContact CZ-CG1 3.45Å; F92-I128 VanDerWaalsContact CZ-CG1 3.45Å
93T94.4Very high94.9Very high101 Ų10147.8 Ų47.862%0.6228%0.279SS*.  trans-83.4-14.8-172.852.40000114.5K91K91-T93 HydrophobicContact CB-CG2 3.91Å; K91-T93 PolarHBondContact O-N 3.45Å
94G93.6Very high94.6Very high18 Ų1844.5 Ų44.519%0.18627%0.27CS..SBendtrans-175.1-171.8-176.700000114I97 T115 G117G94-I97 WeakPolarHBondContact O-CD1 3.34Å; G94-T115 PolarHBondContact O-OG1 2.67Å; G94-G117 CarbonylContact C-O 3.45Å
95A96.6Very high94.4Very high46 Ų4648.5 Ų48.538%0.3830%0.297SS..THydrogen-bonded Turntrans-72.6154.2179.100000112.4T115 L116 M136A95-T115 CarbonylContact C-O 3.53Å; A95-T115 WeakPolarHBondContact CA-O 3.47Å; A95-L116 VanDerWaalsContact CB-C 3.49Å; A95-L116 WeakPolarHBondContact CB-O 3.3Å; A95-M136 HydrophobicContact CB-CE 3.8Å
96G96.5Very high94.3Very high3 Ų351.5 Ų51.53%0.03131%0.314CS..THydrogen-bonded Turntrans83.48.4175.800000114.5T115 R131 V132 M136G96-T115 PolarHBondContact N-O 2.84Å; G96-T115 PolarHBondContact N-OG1 3.27Å; G96-R131 CarbonylContact O-C 3.46Å; G96-R131 WeakPolarHBondContact O-CA 3.27Å; G96-R131 WeakPolarHBondContact O-CB 3.38Å; G96-V132 PolarHBondContact O-N 2.62Å; G96-M136 WeakPolarHBondContact CA-SD 3.12Å
97I98.1Very high94.3Very high18 Ų1849 Ų499%0.09230%0.302CS..EExtended strand (participates in β ladder)trans-77.1132.3175-63172.9000108.6K91 F92 G94 L114 T115 I128K91-I97 WeakPolarHBondContact O-CD1 3.37Å; F92-I97 HydrophobicContact CD1-CB 4.28Å; F92-I97 HydrophobicContact CD1-CD1 4.38Å; F92-I97 HydrophobicContact CD1-CG2 3.86Å; F92-I97 HydrophobicContact CE1-CG2 3.83Å; G94-I97 WeakPolarHBondContact O-CD1 3.34Å; I97-L114 WeakPolarHBondContact O-CA 3.44Å; I97-T115 HydrophobicContact CB-CG2 4.21Å; I97-T115 WeakPolarHBondContact CB-OG1 3.43Å; I97-T115 PolarHBondContact N-OG1 3.04Å; I97-T115 PolarHBondContact O-N 2.99Å; I97-I128 HydrophobicContact CG2-CB 4.44Å; I97-I128 HydrophobicContact CG2-CD1 4.19Å; I97-I128 HydrophobicContact CG2-CG1 4.01Å; I97-I128 HydrophobicContact CG2-CG2 3.64Å
98L98.3Very high94.5Very high0 Ų045.7 Ų45.70%029%0.287CS..EExtended strand (participates in β ladder)trans-99.2123.7177.4177.566.1000109.7V25 L27 F39 F112 L114 F129 G130V25-L98 HydrophobicContact CB-CD2 3.94Å; V25-L98 HydrophobicContact CG1-CD2 4.16Å; V25-L98 HydrophobicContact CG2-CD2 3.83Å; L27-L98 HydrophobicContact CD2-CD2 4.06Å; F39-L98 HydrophobicContact CE1-CD2 4.29Å; F39-L98 HydrophobicContact CZ-CD2 4.4Å; L98-F112 HydrophobicContact CD1-CB 4.17Å; L98-F112 HydrophobicContact CD1-CD2 3.44Å; L98-F112 VanDerWaalsContact CD1-CD2 3.44Å; L98-F112 HydrophobicContact CD1-CE2 4.16Å; L98-F112 HydrophobicContact CD1-CG 4.09Å; L98-L114 HydrophobicContact CB-CD2 3.91Å; L98-L114 HydrophobicContact CD1-CD2 3.73Å; L98-L114 HydrophobicContact CD1-CG 4.4Å; L98-L114 HydrophobicContact CG-CD2 4.4Å; L98-F129 HydrophobicContact CD1-CE1 4.2Å; L98-F129 HydrophobicContact CD1-CE2 4.37Å; L98-F129 HydrophobicContact CD1-CZ 3.77Å; L98-F129 HydrophobicContact CD2-CD2 3.88Å; L98-F129 HydrophobicContact CD2-CE1 4.33Å; L98-F129 HydrophobicContact CD2-CE2 3.26Å; L98-F129 HydrophobicContact CD2-CZ 3.54Å; L98-F129 HydrophobicContact CG-CD1 4.29Å; L98-F129 HydrophobicContact CG-CD2 4.21Å; L98-F129 HydrophobicContact CG-CE1 3.74Å; L98-F129 HydrophobicContact CG-CE2 3.63Å; L98-F129 HydrophobicContact CG-CZ 3.38Å; L98-F129 PolarHBondContact O-N 3.35Å; L98-G130 PolarHBondContact N-O 2.86Å; L98-G130 PolarHBondContact O-N 2.9Å
99A98.1Very high94.7Very high0 Ų041.4 Ų41.40%026%0.261CS..EExtended strand (participates in β ladder)trans-144.3159.8-17900000112.9F92 F112 F113 H126 S127 I128 F129F92-A99 HydrophobicContact CE1-CB 3.6Å; F92-A99 HydrophobicContact CZ-CB 3.48Å; F92-A99 VanDerWaalsContact CZ-CB 3.48Å; A99-F112 CarbonylContact O-C 3.54Å; A99-F112 VanDerWaalsContact O-CA 3.27Å; A99-F112 WeakPolarHBondContact O-CA 3.33Å; A99-F112 WeakPolarHBondContact O-CB 3.35Å; A99-F113 HydrophobicContact CB-CD1 4.43Å; A99-F113 HydrophobicContact CB-CE1 3.79Å; A99-F113 HydrophobicContact CB-CE2 3.94Å; A99-F113 HydrophobicContact CB-CZ 3.52Å; A99-F113 PolarHBondContact N-O 2.69Å; A99-F113 PolarHBondContact O-N 2.91Å; A99-H126 HydrophobicContact CB-CB 4.47Å; A99-S127 CarbonylContact C-O 3.52Å; A99-S127 WeakPolarHBondContact CA-O 3.4Å; A99-S127 WeakPolarHBondContact CB-O 3.31Å; A99-I128 HydrophobicContact CB-CG1 4.26Å; A99-F129 VanDerWaalsContact C-CE1 3.43Å
100M97.4Very high95Very high0 Ų035.5 Ų35.50%023%0.23CC..EExtended strand (participates in β ladder)trans-79.8136.1179.6-70.8-61.1-65.100111.9T35 F82 N108 G109 Q111 F113 H126 S127 F129T35-M100 HydrophobicContact CG2-CG 3.29Å; T35-M100 HydrophobicContact CG2-SD 3.76Å; F82-M100 HydrophobicContact CE1-CE 4.31Å; F82-M100 HydrophobicContact CZ-CE 4.12Å; M100-N108 WeakPolarHBondContact CB-OD1 3.42Å; M100-N108 HydrophobicContact CE-CB 4.13Å; M100-G109 WeakPolarHBondContact CE-O 3.17Å; M100-Q111 VanDerWaalsContact CE-O 3.24Å; M100-Q111 WeakPolarHBondContact CE-O 3.42Å; M100-F113 WeakPolarHBondContact O-CE1 3.33Å; M100-H126 PolarHBondContact O-ND1 2.89Å; M100-S127 PolarHBondContact N-O 3.42Å; M100-F129 HydrophobicContact CG-CD1 3.9Å; M100-F129 HydrophobicContact CG-CE1 3.74Å; M100-F129 HydrophobicContact SD-CD1 4.3Å; M100-F129 HydrophobicContact SD-CE1 3.61Å; M100-F129 HydrophobicContact SD-CZ 4.04Å
101A95.7Very high95.1Very high12 Ų1235 Ų3510%0.09923%0.227CC..  trans-83.3138.9164.700000109.2Q63 Q111 F113Q63-A101 HydrophobicContact CG-CB 4.46Å; A101-Q111 HydrophobicContact CB-CB 3.82Å; A101-Q111 PolarHBondContact N-O 3.08Å; A101-F113 HydrophobicContact CB-CD1 4.33Å
102N93.1Very high95.3Very high40 Ų4029.5 Ų29.521%0.21420%0.203CC..  trans-140.7168.7-179.263.123.2000110.3D84 K125 H126D84-N102 PolarHBondContact OD1-ND2 3.38Å; N102-K125 PolarHBondContact ND2-O 2.88Å; N102-H126 PolarHBondContact OD1-CE1 3.01Å; N102-H126 PolarHBondContact OD1-ND1 3.16Å
103A90Very high95.4Very high97 Ų9729.9 Ų29.980%0.80220%0.204SC*.SBendtrans-110.618.5177.300000112.4T107A103-T107 PolarHBondContact N-OG1 2.69Å
104G90.4Very high95.6Very high24 Ų2425.1 Ų25.125%0.24718%0.175CC..SBendtrans142.6174.1-170.400000111D106 T107G104-D106 PolarHBondContact O-N 2.88Å; G104-T107 PolarHBondContact N-OG1 2.76Å; G104-T107 VanDerWaalsContact N-OG1 3.15Å; G104-T107 PolarHBondContact O-N 2.74Å; G104-T107 PolarHBondContact O-OG1 3.44Å
105P91.6Very high95.8Very high109 Ų10924.2 Ų24.271%0.70817%0.166SC*.THydrogen-bonded Turntrans-55.2135.8178.1-23.433.7000111.8D84 T107D84-P105 WeakPolarHBondContact OD2-CA 3.35Å; P105-T107 VanDerWaalsContact C-N 3.26Å; P105-T107 PolarHBondContact O-N 2.84Å
106D93Very high95.8Very high88 Ų8823.1 Ų23.147%0.47115%0.154SC..THydrogen-bonded Turntrans61.825.6174.1-55.3-43.9000115.5F82 E83 D84 G104F82-D106 CarbonylContact C-O 3.57Å; F82-D106 CarbonylContact O-C 3.6Å; F82-D106 VanDerWaalsContact O-C 3.26Å; F82-D106 VanDerWaalsContact O-O 3.13Å; E83-D106 VanDerWaalsContact CA-OD1 3.22Å; E83-D106 WeakPolarHBondContact CA-OD1 3.49Å; D84-D106 PolarHBondContact N-OD1 3.44Å; D84-D106 PolarHBondContact OD2-N 2.92Å; G104-D106 PolarHBondContact O-N 2.88Å
107T94.3Very high95.8Very high30 Ų3023.4 Ų23.418%0.18416%0.157CC..  trans-10732.6-179.162.30000113.4E81 A103 G104 P105E81-T107 WeakPolarHBondContact OE2-CB 3.28Å; E81-T107 VanDerWaalsContact OE2-CG2 3.3Å; E81-T107 WeakPolarHBondContact OE2-CG2 3.5Å; A103-T107 PolarHBondContact N-OG1 2.69Å; G104-T107 PolarHBondContact N-OG1 2.76Å; G104-T107 VanDerWaalsContact N-OG1 3.15Å; G104-T107 PolarHBondContact O-N 2.74Å; G104-T107 PolarHBondContact O-OG1 3.44Å; P105-T107 VanDerWaalsContact C-N 3.26Å; P105-T107 PolarHBondContact O-N 2.84Å
108N95.6Very high95.6Very high0 Ų026.5 Ų26.50%018%0.178CC..BIsolated β-bridgetrans-72133.6-175.8-65.2-62.6000112.1E81 F82 E83 D84 M100E81-N108 VanDerWaalsContact CA-O 3.28Å; E81-N108 WeakPolarHBondContact CA-O 3.28Å; F82-N108 HydrophobicContact CD1-CB 3.71Å; F82-N108 WeakPolarHBondContact CD1-O 3.28Å; F82-N108 HydrophobicContact CD2-CB 4.01Å; F82-N108 HydrophobicContact CE1-CB 3.4Å; F82-N108 WeakPolarHBondContact CE1-O 3.44Å; F82-N108 HydrophobicContact CE2-CB 3.71Å; F82-N108 HydrophobicContact CG-CB 4.01Å; F82-N108 HydrophobicContact CZ-CB 3.4Å; F82-N108 VanDerWaalsContact CZ-CB 3.4Å; F82-N108 PolarHBondContact N-O 3.26Å; F82-N108 VanDerWaalsContact N-O 3.1Å; F82-N108 WeakPolarHBondContact O-CB 3.22Å; F82-N108 PolarHBondContact O-N 2.81Å; F82-N108 VanDerWaalsContact O-N 3.14Å; F82-N108 PolarHBondContact O-ND2 2.72Å; E83-N108 PolarHBondContact O-ND2 3.36Å; E83-N108 VanDerWaalsContact O-ND2 3.13Å; D84-N108 PolarHBondContact OD1-ND2 2.92Å; D84-N108 PolarHBondContact OD1-OD1 2.73Å; M100-N108 WeakPolarHBondContact CB-OD1 3.42Å; M100-N108 HydrophobicContact CE-CB 4.13Å
109G95.5Very high95.4Very high12 Ų1226.5 Ų26.512%0.12418%0.178CC..  trans-118.6-117178.800000112.6N38 M100N38-G109 PolarHBondContact ND2-O 2.83Å; M100-G109 WeakPolarHBondContact CE-O 3.17Å
110S96.9Very high95.2Very high0 Ų032.6 Ų32.60%021%0.207CC..SBendtrans-113.4-12.1173.761.70000113.7Y47 Y48 G65 G74 A75Y47-S110 VanDerWaalsContact CE1-CB 3.48Å; Y47-S110 WeakPolarHBondContact CE1-OG 3.38Å; Y48-S110 WeakPolarHBondContact CE1-O 3.12Å; Y48-S110 PolarHBondContact OH-O 3.13Å; G65-S110 CarbonylContact O-C 3.47Å; G65-S110 WeakPolarHBondContact O-CB 3.37Å; G65-S110 PolarHBondContact O-OG 3.1Å; G74-S110 WeakPolarHBondContact CA-OG 3.22Å; A75-S110 PolarHBondContact N-OG 3.17Å; A75-S110 WeakPolarHBondContact O-CB 3.49Å
111Q97.8Very high95Very high21 Ų2139.8 Ų39.810%0.09823%0.234CC..  trans-75.4140-175.5-64.5-168.943.100111H54 G64 D66 G71 G73 M100 A101H54-Q111 PolarHBondContact CE1-OE1 2.67Å; H54-Q111 VanDerWaalsContact CE1-OE1 3.26Å; H54-Q111 PolarHBondContact NE2-OE1 3.47Å; G64-Q111 VanDerWaalsContact O-CA 3.28Å; G64-Q111 WeakPolarHBondContact O-CA 3.44Å; D66-Q111 HydrophobicContact CB-CG 3.96Å; G71-Q111 VanDerWaalsContact C-NE2 3.29Å; G71-Q111 PolarHBondContact O-NE2 3.14Å; G73-Q111 PolarHBondContact O-NE2 2.76Å; M100-Q111 VanDerWaalsContact CE-O 3.24Å; M100-Q111 WeakPolarHBondContact CE-O 3.42Å; A101-Q111 HydrophobicContact CB-CB 3.82Å; A101-Q111 PolarHBondContact N-O 3.08Å
112F98.1Very high94.9Very high0 Ų040 Ų400%023%0.233CC..EExtended strand (participates in β ladder)trans-140.7164.9-179.967.8-88.7000109.8L16 F39 Y48 F53 Q63 G64 L98 A99 F129 I159L16-F112 HydrophobicContact CD1-CE2 4.28Å; L16-F112 HydrophobicContact CD1-CZ 4.09Å; F39-F112 HydrophobicContact CD2-CD1 4.2Å; F39-F112 AromaticContact CE2-CD1 3.64Å; F39-F112 HydrophobicContact CE2-CD1 3.64Å; F39-F112 HydrophobicContact CE2-CD2 4.38Å; F39-F112 AromaticContact CE2-CE1 3.7Å; F39-F112 HydrophobicContact CE2-CE1 3.7Å; F39-F112 HydrophobicContact CE2-CE2 4.42Å; F39-F112 AromaticContact CE2-CG 3.99Å; F39-F112 HydrophobicContact CE2-CG 3.99Å; F39-F112 HydrophobicContact CE2-CZ 4.1Å; Y48-F112 HydrophobicContact CD1-CE1 4.27Å; Y48-F112 HydrophobicContact CE1-CD1 4.22Å; Y48-F112 HydrophobicContact CE1-CE1 4.01Å; F53-F112 HydrophobicContact CE1-CE2 4.26Å; F53-F112 HydrophobicContact CE1-CZ 4.28Å; Q63-F112 WeakPolarHBondContact CA-O 3.4Å; G64-F112 PolarHBondContact N-O 2.76Å; G64-F112 PolarHBondContact O-N 2.71Å; G64-F112 VanDerWaalsContact O-N 3.07Å; L98-F112 HydrophobicContact CD1-CB 4.17Å; L98-F112 HydrophobicContact CD1-CD2 3.44Å; L98-F112 VanDerWaalsContact CD1-CD2 3.44Å; L98-F112 HydrophobicContact CD1-CE2 4.16Å; L98-F112 HydrophobicContact CD1-CG 4.09Å; A99-F112 CarbonylContact O-C 3.54Å; A99-F112 VanDerWaalsContact O-CA 3.27Å; A99-F112 WeakPolarHBondContact O-CA 3.33Å; A99-F112 WeakPolarHBondContact O-CB 3.35Å; F112-F129 HydrophobicContact CB-CE1 4.35Å; F112-F129 HydrophobicContact CB-CZ 4.21Å; F112-I159 HydrophobicContact CE1-CD1 4.43Å; F112-I159 HydrophobicContact CZ-CD1 3.92Å
113F98.2Very high94.8Very high8 Ų840.3 Ų40.34%0.03524%0.235CC..EExtended strand (participates in β ladder)trans-137.1154.8171.866-89.2000112.6M61 V62 Q63 F92 A99 M100 A101 T115 L122 H126M61-F113 HydrophobicContact CB-CB 4.4Å; M61-F113 HydrophobicContact CB-CD2 3.97Å; M61-F113 HydrophobicContact SD-CB 3.87Å; M61-F113 HydrophobicContact SD-CG 4.45Å; V62-F113 CarbonylContact O-C 3.5Å; V62-F113 WeakPolarHBondContact O-CA 3.38Å; V62-F113 WeakPolarHBondContact O-CB 3.24Å; Q63-F113 HydrophobicContact CB-CB 3.99Å; F92-F113 AromaticContact CE1-CE2 3.69Å; F92-F113 HydrophobicContact CE1-CE2 3.69Å; F92-F113 AromaticContact CE1-CZ 3.81Å; F92-F113 HydrophobicContact CE1-CZ 3.81Å; F92-F113 HydrophobicContact CZ-CE2 4.1Å; F92-F113 AromaticContact CZ-CZ 3.71Å; F92-F113 HydrophobicContact CZ-CZ 3.71Å; A99-F113 HydrophobicContact CB-CD1 4.43Å; A99-F113 HydrophobicContact CB-CE1 3.79Å; A99-F113 HydrophobicContact CB-CE2 3.94Å; A99-F113 HydrophobicContact CB-CZ 3.52Å; A99-F113 PolarHBondContact N-O 2.69Å; A99-F113 PolarHBondContact O-N 2.91Å; M100-F113 WeakPolarHBondContact O-CE1 3.33Å; A101-F113 HydrophobicContact CB-CD1 4.33Å; F113-T115 HydrophobicContact CD2-CG2 4.23Å; F113-T115 HydrophobicContact CE2-CG2 3.91Å; F113-L122 HydrophobicContact CE2-CD1 3.95Å; F113-L122 HydrophobicContact CZ-CD1 3.87Å; F113-H126 HydrophobicContact CE1-CB 4.17Å; F113-H126 AromaticContact CE1-CG 3.93Å; F113-H126 AromaticContact CE1-ND1 3.84Å; F113-H126 HydrophobicContact CZ-CB 4.12Å
114L98.1Very high94.8Very high1 Ų138.3 Ų38.31%0.00522%0.223CC..EExtended strand (participates in β ladder)trans-109.8127.5170.3-67.7173000108.8I23 V25 M61 V62 I97 L98 V132 V139I23-L114 HydrophobicContact CG2-CD1 4.34Å; V25-L114 HydrophobicContact CG1-CD2 4.29Å; M61-L114 CarbonylContact C-O 3.59Å; M61-L114 VanDerWaalsContact CA-O 3.22Å; M61-L114 WeakPolarHBondContact CA-O 3.23Å; M61-L114 WeakPolarHBondContact CB-O 3.22Å; V62-L114 PolarHBondContact N-O 2.82Å; V62-L114 PolarHBondContact O-N 3.27Å; I97-L114 WeakPolarHBondContact O-CA 3.44Å; L98-L114 HydrophobicContact CB-CD2 3.91Å; L98-L114 HydrophobicContact CD1-CD2 3.73Å; L98-L114 HydrophobicContact CD1-CG 4.4Å; L98-L114 HydrophobicContact CG-CD2 4.4Å; L114-V132 HydrophobicContact CD1-CG2 4.2Å; L114-V132 HydrophobicContact CD2-CG2 3.66Å; L114-V139 HydrophobicContact CB-CG1 4.25Å; L114-V139 HydrophobicContact CD1-CG1 4.31Å; L114-V139 HydrophobicContact CD1-CG2 3.94Å
115T98.1Very high94.9Very high0 Ų043.1 Ų43.10%024%0.237CC..EExtended strand (participates in β ladder)trans-72.7147.817758.10000112.1F92 G94 A95 G96 I97 F113F92-T115 HydrophobicContact CD1-CG2 3.62Å; F92-T115 HydrophobicContact CE1-CG2 3.96Å; G94-T115 PolarHBondContact O-OG1 2.67Å; A95-T115 CarbonylContact C-O 3.53Å; A95-T115 WeakPolarHBondContact CA-O 3.47Å; G96-T115 PolarHBondContact N-O 2.84Å; G96-T115 PolarHBondContact N-OG1 3.27Å; I97-T115 HydrophobicContact CB-CG2 4.21Å; I97-T115 WeakPolarHBondContact CB-OG1 3.43Å; I97-T115 PolarHBondContact N-OG1 3.04Å; I97-T115 PolarHBondContact O-N 2.99Å; F113-T115 HydrophobicContact CD2-CG2 4.23Å; F113-T115 HydrophobicContact CE2-CG2 3.91Å
116L97Very high95.2Very high22 Ų2239.4 Ų39.412%0.11521%0.211CC..SBendtrans-107.7-5173.1-63.3173.9000112.7I57 F60 V62 A95 V139 G143I57-L116 WeakPolarHBondContact O-CD1 3.43Å; F60-L116 PolarHBondContact O-N 2.85Å; V62-L116 HydrophobicContact CG2-CD1 3.92Å; V62-L116 HydrophobicContact CG2-CD2 4Å; V62-L116 HydrophobicContact CG2-CG 4.09Å; A95-L116 VanDerWaalsContact CB-C 3.49Å; A95-L116 WeakPolarHBondContact CB-O 3.3Å; L116-V139 HydrophobicContact CD2-CG1 3.77Å; L116-G143 VanDerWaalsContact CD1-CA 3.44Å
117G95.5Very high95.4Very high10 Ų1035.2 Ų35.210%0.10319%0.188CC..SBendtrans-166.6-177.2177.900000111.4G94G94-G117 CarbonylContact C-O 3.45Å
118P95.4Very high95.5Very high82 Ų8234.2 Ų34.253%0.53218%0.182SC..  trans-65.5130.8173.8-17.230.7000111.4
119T94.4Very high95.7Very high0 Ų034.2 Ų34.20%018%0.182CC..  trans-135.950-174.955.60000112.1F60 F92 W121 L122F60-T119 HydrophobicContact CD2-CG2 3.43Å; F60-T119 VanDerWaalsContact CD2-CG2 3.43Å; F60-T119 HydrophobicContact CE2-CG2 3.61Å; F92-T119 WeakPolarHBondContact CB-O 3.37Å; F92-T119 VanDerWaalsContact CB-OG1 3.24Å; F92-T119 WeakPolarHBondContact CB-OG1 3.49Å; F92-T119 WeakPolarHBondContact CG-OG1 3.39Å; F92-T119 PolarHBondContact O-N 3.45Å; T119-W121 HydrophobicContact CG2-CH2 3.93Å; T119-W121 HydrophobicContact CG2-CZ2 3.72Å; T119-W121 PolarHBondContact O-N 3.29Å; T119-L122 WeakPolarHBondContact O-CB 3.33Å; T119-L122 PolarHBondContact O-N 3.12Å
120Q92.9Very high95.8Very high129 Ų12933.6 Ų33.660%0.60318%0.176SC*.G310 helixtrans-55.1-22.4-173.2-65.1-179.53.400115.1L122 D123Q120-L122 PolarHBondContact O-N 3.16Å; Q120-D123 VanDerWaalsContact O-CB 3.24Å; Q120-D123 WeakPolarHBondContact O-CB 3.48Å; Q120-D123 VanDerWaalsContact O-CG 3.3Å; Q120-D123 PolarHBondContact O-N 3.23Å
121W93.3Very high95.8Very high150 Ų15039.4 Ų39.457%0.56820%0.198SC*.G310 helixtrans-68.1-11.2175.158.986.3000114.2F60 T119 K125F60-W121 AromaticContact CD2-CZ2 3.63Å; F60-W121 HydrophobicContact CD2-CZ2 3.63Å; F60-W121 AromaticContact CE2-CE2 3.82Å; F60-W121 AromaticContact CE2-CZ2 3.51Å; F60-W121 HydrophobicContact CE2-CZ2 3.51Å; F60-W121 AromaticContact CE2-NE1 3.59Å; F60-W121 AromaticContact CZ-NE1 3.98Å; T119-W121 HydrophobicContact CG2-CH2 3.93Å; T119-W121 HydrophobicContact CG2-CZ2 3.72Å; T119-W121 PolarHBondContact O-N 3.29Å; W121-K125 PolarHBondContact O-NZ 2.81Å
122L93.3Very high95.8Very high17 Ų1739.1 Ų39.19%0.08920%0.197CC..G310 helixtrans-90.8-10.6172.6-57.8-175.7000112.7F60 F92 F113 T119 Q120 G124 K125 H126F60-L122 HydrophobicContact CE2-CD1 3.91Å; F60-L122 HydrophobicContact CE2-CG 4.49Å; F60-L122 HydrophobicContact CZ-CD1 4.11Å; F92-L122 HydrophobicContact CD2-CB 3.51Å; F92-L122 HydrophobicContact CE2-CB 3.53Å; F92-L122 WeakPolarHBondContact CE2-O 3.1Å; F92-L122 HydrophobicContact CG-CB 4.23Å; F92-L122 HydrophobicContact CZ-CB 4.25Å; F113-L122 HydrophobicContact CE2-CD1 3.95Å; F113-L122 HydrophobicContact CZ-CD1 3.87Å; T119-L122 WeakPolarHBondContact O-CB 3.33Å; T119-L122 PolarHBondContact O-N 3.12Å; Q120-L122 PolarHBondContact O-N 3.16Å; L122-G124 PolarHBondContact O-N 3.09Å; L122-K125 PolarHBondContact O-N 3.25Å; L122-H126 PolarHBondContact O-N 2.77Å
123D90.9Very high95.8Very high47 Ų4741.5 Ų41.525%0.25121%0.213SC..THydrogen-bonded Turntrans-57.4131.8178.6-70.4-9.8000109.8K91 F92 Q120 K125K91-D123 WeakPolarHBondContact CA-OD1 3.47Å; F92-D123 VanDerWaalsContact CD2-OD1 3.3Å; F92-D123 WeakPolarHBondContact CD2-OD1 3.45Å; F92-D123 PolarHBondContact N-OD1 2.9Å; Q120-D123 VanDerWaalsContact O-CB 3.24Å; Q120-D123 WeakPolarHBondContact O-CB 3.48Å; Q120-D123 VanDerWaalsContact O-CG 3.3Å; Q120-D123 PolarHBondContact O-N 3.23Å; D123-K125 PolarHBondContact O-N 3.33Å
124G90.4Very high95.7Very high54 Ų5447.9 Ų47.956%0.55724%0.243SC*.THydrogen-bonded Turntrans71.79.1-178.200000115.3L86 L122L86-G124 VanDerWaalsContact CD1-O 3.22Å; L86-G124 WeakPolarHBondContact CD1-O 3.01Å; L122-G124 PolarHBondContact O-N 3.09Å
125K93.7Very high95.7Very high125 Ų12549 Ų4954%0.54326%0.256SS..THydrogen-bonded Turntrans-117.4-22.1176-60.6179.8-174.9161.90114N102 W121 L122 D123N102-K125 PolarHBondContact ND2-O 2.88Å; W121-K125 PolarHBondContact O-NZ 2.81Å; L122-K125 PolarHBondContact O-N 3.25Å; D123-K125 PolarHBondContact O-N 3.33Å
126H96.1Very high95.6Very high32 Ų3251.7 Ų51.715%0.14827%0.269CS..SBendtrans-131.8136.1-177.8-66.7-81.9000110.2F92 A99 M100 N102 F113 L122 I128F92-H126 HydrophobicContact CE2-CB 4.12Å; F92-H126 HydrophobicContact CZ-CB 3.92Å; A99-H126 HydrophobicContact CB-CB 4.47Å; M100-H126 PolarHBondContact O-ND1 2.89Å; N102-H126 PolarHBondContact OD1-CE1 3.01Å; N102-H126 PolarHBondContact OD1-ND1 3.16Å; F113-H126 HydrophobicContact CE1-CB 4.17Å; F113-H126 AromaticContact CE1-CG 3.93Å; F113-H126 AromaticContact CE1-ND1 3.84Å; F113-H126 HydrophobicContact CZ-CB 4.12Å; L122-H126 PolarHBondContact O-N 2.77Å; H126-I128 PolarHBondContact O-N 3.33Å
127S97.3Very high95.7Very high0 Ų054 Ų540%029%0.291CS..  trans-70.4109.2177.3-60.20000110.3D84 E85 A99 M100D84-S127 VanDerWaalsContact CA-OG 3.26Å; D84-S127 WeakPolarHBondContact CA-OG 3.39Å; D84-S127 PolarHBondContact OD1-OG 3.4Å; E85-S127 PolarHBondContact N-OG 3.45Å; A99-S127 CarbonylContact C-O 3.52Å; A99-S127 WeakPolarHBondContact CA-O 3.4Å; A99-S127 WeakPolarHBondContact CB-O 3.31Å; M100-S127 PolarHBondContact N-O 3.42Å
128I98.1Very high95.7Very high8 Ų854.1 Ų54.14%0.04129%0.29CS..EExtended strand (participates in β ladder)trans-79.6122.9170.1-64.1170.1000107.8Y28 L90 F92 I97 A99 H126Y28-I128 HydrophobicContact CD2-CG2 4.32Å; Y28-I128 HydrophobicContact CE2-CG2 4.24Å; L90-I128 HydrophobicContact CB-CB 4.05Å; L90-I128 HydrophobicContact CB-CD1 4.04Å; L90-I128 HydrophobicContact CB-CG2 4.22Å; L90-I128 HydrophobicContact CD1-CB 4.13Å; L90-I128 HydrophobicContact CD1-CG2 4.08Å; L90-I128 WeakPolarHBondContact CD1-O 2.92Å; F92-I128 HydrophobicContact CD1-CD1 4.12Å; F92-I128 HydrophobicContact CD1-CG1 4.32Å; F92-I128 HydrophobicContact CD2-CD1 3.88Å; F92-I128 HydrophobicContact CD2-CG1 4.35Å; F92-I128 HydrophobicContact CE1-CD1 4.07Å; F92-I128 HydrophobicContact CE1-CG1 3.76Å; F92-I128 HydrophobicContact CE2-CD1 3.79Å; F92-I128 HydrophobicContact CE2-CG1 3.77Å; F92-I128 HydrophobicContact CG-CD1 4.06Å; F92-I128 HydrophobicContact CZ-CD1 3.9Å; F92-I128 HydrophobicContact CZ-CG1 3.45Å; F92-I128 VanDerWaalsContact CZ-CG1 3.45Å; I97-I128 HydrophobicContact CG2-CB 4.44Å; I97-I128 HydrophobicContact CG2-CD1 4.19Å; I97-I128 HydrophobicContact CG2-CG1 4.01Å; I97-I128 HydrophobicContact CG2-CG2 3.64Å; A99-I128 HydrophobicContact CB-CG1 4.26Å; H126-I128 PolarHBondContact O-N 3.33Å
129F98.1Very high95.8Very high0 Ų050.3 Ų50.30%027%0.265CS..EExtended strand (participates in β ladder)trans-132.16.6-174.471.4-89.2000113.9L27 Y28 A32 T35 C36 F39 L98 A99 M100 F112L27-F129 HydrophobicContact CD2-CD2 4.04Å; L27-F129 HydrophobicContact CD2-CE2 4.13Å; Y28-F129 PolarHBondContact N-O 3.02Å; A32-F129 HydrophobicContact CB-CB 3.74Å; T35-F129 HydrophobicContact CG2-CB 3.54Å; T35-F129 HydrophobicContact CG2-CD1 3.36Å; T35-F129 HydrophobicContact CG2-CD2 3.94Å; T35-F129 HydrophobicContact CG2-CE1 3.93Å; T35-F129 HydrophobicContact CG2-CE2 4.44Å; T35-F129 HydrophobicContact CG2-CG 3.35Å; T35-F129 HydrophobicContact CG2-CZ 4.42Å; C36-F129 PolarHBondContact SG-O 3.08Å; C36-F129 VanDerWaalsContact SG-O 3.38Å; F39-F129 HydrophobicContact CB-CD2 4.43Å; F39-F129 HydrophobicContact CB-CE2 3.61Å; F39-F129 HydrophobicContact CB-CZ 4.12Å; F39-F129 AromaticContact CD1-CE2 3.84Å; F39-F129 HydrophobicContact CD1-CE2 3.84Å; F39-F129 AromaticContact CD2-CE2 3.94Å; F39-F129 HydrophobicContact CD2-CE2 3.94Å; F39-F129 AromaticContact CD2-CZ 3.85Å; F39-F129 HydrophobicContact CD2-CZ 3.85Å; F39-F129 HydrophobicContact CE1-CE2 4.48Å; F39-F129 HydrophobicContact CE2-CZ 4.39Å; F39-F129 AromaticContact CG-CE2 3.52Å; F39-F129 HydrophobicContact CG-CE2 3.52Å; F39-F129 AromaticContact CG-CZ 3.93Å; F39-F129 HydrophobicContact CG-CZ 3.93Å; L98-F129 HydrophobicContact CD1-CE1 4.2Å; L98-F129 HydrophobicContact CD1-CE2 4.37Å; L98-F129 HydrophobicContact CD1-CZ 3.77Å; L98-F129 HydrophobicContact CD2-CD2 3.88Å; L98-F129 HydrophobicContact CD2-CE1 4.33Å; L98-F129 HydrophobicContact CD2-CE2 3.26Å; L98-F129 HydrophobicContact CD2-CZ 3.54Å; L98-F129 HydrophobicContact CG-CD1 4.29Å; L98-F129 HydrophobicContact CG-CD2 4.21Å; L98-F129 HydrophobicContact CG-CE1 3.74Å; L98-F129 HydrophobicContact CG-CE2 3.63Å; L98-F129 HydrophobicContact CG-CZ 3.38Å; L98-F129 PolarHBondContact O-N 3.35Å; A99-F129 VanDerWaalsContact C-CE1 3.43Å; M100-F129 HydrophobicContact CG-CD1 3.9Å; M100-F129 HydrophobicContact CG-CE1 3.74Å; M100-F129 HydrophobicContact SD-CD1 4.3Å; M100-F129 HydrophobicContact SD-CE1 3.61Å; M100-F129 HydrophobicContact SD-CZ 4.04Å; F112-F129 HydrophobicContact CB-CE1 4.35Å; F112-F129 HydrophobicContact CB-CZ 4.21Å
130G97.8Very high95.9Very high0 Ų053.5 Ų53.50%028%0.282CS..EExtended strand (participates in β ladder)trans177.6-169.417500000113.6E26 L98E26-G130 CarbonylContact O-C 3.49Å; E26-G130 WeakPolarHBondContact O-CA 3.43Å; L98-G130 PolarHBondContact N-O 2.86Å; L98-G130 PolarHBondContact O-N 2.9Å
131R98Very high96Very high122 Ų12253.8 Ų53.846%0.4628%0.277SS..EExtended strand (participates in β ladder)trans-151.3164.9168.766.9173.6174.2-168.7-5.3111.3V25 E26 Y28 G96 C133V25-R131 CarbonylContact C-O 3.46Å; V25-R131 WeakPolarHBondContact CA-O 3.49Å; E26-R131 VanDerWaalsContact CD-NE 3.34Å; E26-R131 HydrophobicContact CG-CG 3.58Å; E26-R131 WeakPolarHBondContact CG-O 3.43Å; E26-R131 PolarHBondContact N-O 3.09Å; E26-R131 PolarHBondContact O-N 2.87Å; E26-R131 IonicContact OE1-CZ 3.42Å; E26-R131 IonicContact OE1-NE 3.82Å; E26-R131 PolarHBondContact OE1-NE 3.43Å; E26-R131 IonicContact OE1-NH2 3.12Å; E26-R131 PolarHBondContact OE1-NH2 2.86Å; E26-R131 IonicContact OE2-NE 3.39Å; E26-R131 IonicContact OE2-NH2 3.94Å; Y28-R131 HydrophobicContact CE1-CG 4.27Å; Y28-R131 WeakPolarHBondContact OH-CD 3.39Å; Y28-R131 VanDerWaalsContact OH-CG 3.24Å; Y28-R131 WeakPolarHBondContact OH-CG 3.32Å; G96-R131 CarbonylContact O-C 3.46Å; G96-R131 WeakPolarHBondContact O-CA 3.27Å; G96-R131 WeakPolarHBondContact O-CB 3.38Å; R131-C133 PolarHBondContact O-N 2.72Å
132V98.1Very high96.2Very high14 Ų1446.7 Ų46.79%0.08525%0.251CS..EExtended strand (participates in β ladder)trans-71120.8172.1-178.20000109I23 A24 V25 G96 L114 Q134 M136 V139I23-V132 HydrophobicContact CG2-CG1 4Å; I23-V132 HydrophobicContact CG2-CG2 4.18Å; A24-V132 CarbonylContact O-C 3.26Å; A24-V132 WeakPolarHBondContact O-CA 3.35Å; V25-V132 HydrophobicContact CG1-CG2 4.15Å; G96-V132 PolarHBondContact O-N 2.62Å; L114-V132 HydrophobicContact CD1-CG2 4.2Å; L114-V132 HydrophobicContact CD2-CG2 3.66Å; V132-Q134 WeakPolarHBondContact CG1-O 3.31Å; V132-M136 HydrophobicContact CB-CG 3.97Å; V132-M136 HydrophobicContact CB-SD 3.38Å; V132-M136 WeakPolarHBondContact CB-SD 3.2Å; V132-M136 HydrophobicContact CG1-CB 4.48Å; V132-M136 HydrophobicContact CG1-CG 3.65Å; V132-M136 HydrophobicContact CG1-SD 3.52Å; V132-M136 VanDerWaalsContact CG1-SD 3.52Å; V132-M136 HydrophobicContact CG2-SD 3.7Å; V132-V139 HydrophobicContact CG1-CG2 4.42Å; V132-V139 HydrophobicContact CG2-CG2 4.08Å
133C96.9Very high96.2Very high51 Ų5146 Ų4635%0.34525%0.248SC..EExtended strand (participates in β ladder)trans-98.7-26.3174.661.90000112.1A24 E26 R131A24-C133 PolarHBondContact O-N 3.13Å; A24-C133 PolarHBondContact O-SG 3.25Å; A24-C133 VanDerWaalsContact O-SG 3.33Å; E26-C133 HydrophobicContact CB-CB 4.14Å; E26-C133 HydrophobicContact CG-CB 4.13Å; R131-C133 PolarHBondContact O-N 2.72Å
134Q97.4Very high96.4Very high141 Ų14150.2 Ų50.266%0.65927%0.268SS*.EExtended strand (participates in β ladder)trans-142.5148.9173.1-56.7-179-12.500111.1A24 V132A24-Q134 HydrophobicContact CB-CB 3.94Å; A24-Q134 HydrophobicContact CB-CG 4.46Å; A24-Q134 PolarHBondContact N-O 2.95Å; A24-Q134 PolarHBondContact O-N 2.94Å; A24-Q134 VanDerWaalsContact O-N 3.15Å; V132-Q134 WeakPolarHBondContact CG1-O 3.31Å
135G96.7Very high96.7Very high26 Ų2649.5 Ų49.527%0.26825%0.253SS..  trans85.921.617700000114.9A137 V138 V139G135-A137 PolarHBondContact O-N 3.44Å; G135-V138 WeakPolarHBondContact O-CA 3.35Å; G135-V138 VanDerWaalsContact O-CB 3.28Å; G135-V138 WeakPolarHBondContact O-CB 3.43Å; G135-V138 PolarHBondContact O-N 3.46Å; G135-V139 PolarHBondContact O-N 3.46Å; G135-V139 VanDerWaalsContact O-N 3.14Å
136M97.3Very high96.8Very high55 Ų5551.4 Ų51.427%0.27126%0.263SS..Hα-helixtrans-56.2-33.3173.2-84.4-55.5-7100113.4A95 G96 V132 V138 V139 N140A95-M136 HydrophobicContact CB-CE 3.8Å; G96-M136 WeakPolarHBondContact CA-SD 3.12Å; V132-M136 HydrophobicContact CB-CG 3.97Å; V132-M136 HydrophobicContact CB-SD 3.38Å; V132-M136 WeakPolarHBondContact CB-SD 3.2Å; V132-M136 HydrophobicContact CG1-CB 4.48Å; V132-M136 HydrophobicContact CG1-CG 3.65Å; V132-M136 HydrophobicContact CG1-SD 3.52Å; V132-M136 VanDerWaalsContact CG1-SD 3.52Å; V132-M136 HydrophobicContact CG2-SD 3.7Å; M136-V138 VanDerWaalsContact C-N 3.26Å; M136-V138 PolarHBondContact O-N 2.94Å; M136-V139 PolarHBondContact O-N 3.46Å; M136-V139 HydrophobicContact SD-CB 4.36Å; M136-V139 HydrophobicContact SD-CG2 4.39Å; M136-N140 VanDerWaalsContact O-CG 3.31Å; M136-N140 PolarHBondContact O-N 3.06Å
137A97.2Very high96.8Very high71 Ų7152.6 Ų52.659%0.58727%0.273SS*.Hα-helixtrans-61.5-34.8172.800000112.3G135 R141G135-A137 PolarHBondContact O-N 3.44Å; A137-R141 WeakPolarHBondContact O-CG 3.29Å; A137-R141 PolarHBondContact O-N 3.04Å; A137-R141 VanDerWaalsContact O-N 3.1Å
138V97.3Very high96.5Very high13 Ų1356.2 Ų56.28%0.07929%0.292CS..Hα-helixtrans-67.8-46.8174.7-177.50000109.8M20 I23 G135 M136 N140 R141 V142M20-V138 HydrophobicContact CB-CG1 4.09Å; M20-V138 WeakPolarHBondContact O-CG1 3.45Å; I23-V138 HydrophobicContact CD1-CG1 4.08Å; I23-V138 HydrophobicContact CG1-CB 3.95Å; I23-V138 HydrophobicContact CG1-CG1 3.88Å; G135-V138 WeakPolarHBondContact O-CA 3.35Å; G135-V138 VanDerWaalsContact O-CB 3.28Å; G135-V138 WeakPolarHBondContact O-CB 3.43Å; G135-V138 PolarHBondContact O-N 3.46Å; M136-V138 VanDerWaalsContact C-N 3.26Å; M136-V138 PolarHBondContact O-N 2.94Å; V138-N140 VanDerWaalsContact C-N 3.31Å; V138-N140 PolarHBondContact O-N 2.87Å; V138-R141 PolarHBondContact O-N 2.58Å; V138-R141 VanDerWaalsContact O-N 3.14Å; V138-V142 HydrophobicContact CG1-CG2 4.28Å; V138-V142 VanDerWaalsContact O-CG2 3.28Å; V138-V142 WeakPolarHBondContact O-CG2 3.08Å; V138-V142 PolarHBondContact O-N 2.98Å
139V96.9Very high96.2Very high1 Ų162.8 Ų62.81%0.00633%0.333CS..Hα-helixtrans-57-44.4177-179.40000111.3I23 L114 L116 V132 G135 M136 R141 V142 G143I23-V139 HydrophobicContact CD1-CG2 3.73Å; I23-V139 HydrophobicContact CG1-CG2 3.88Å; I23-V139 HydrophobicContact CG2-CG2 3.81Å; L114-V139 HydrophobicContact CB-CG1 4.25Å; L114-V139 HydrophobicContact CD1-CG1 4.31Å; L114-V139 HydrophobicContact CD1-CG2 3.94Å; L116-V139 HydrophobicContact CD2-CG1 3.77Å; V132-V139 HydrophobicContact CG1-CG2 4.42Å; V132-V139 HydrophobicContact CG2-CG2 4.08Å; G135-V139 PolarHBondContact O-N 3.46Å; G135-V139 VanDerWaalsContact O-N 3.14Å; M136-V139 PolarHBondContact O-N 3.46Å; M136-V139 HydrophobicContact SD-CB 4.36Å; M136-V139 HydrophobicContact SD-CG2 4.39Å; V139-R141 PolarHBondContact O-N 2.89Å; V139-V142 WeakPolarHBondContact O-CB 3.49Å; V139-V142 PolarHBondContact O-N 2.75Å; V139-G143 PolarHBondContact O-N 3.13Å
140N95.8Very high95.9Very high67 Ų6768.7 Ų68.736%0.35836%0.36SS..Hα-helixtrans-62.8-42.3176.9-69.8-13000112.2M136 V138 G143 M144M136-N140 VanDerWaalsContact O-CG 3.31Å; M136-N140 PolarHBondContact O-N 3.06Å; V138-N140 VanDerWaalsContact C-N 3.31Å; V138-N140 PolarHBondContact O-N 2.87Å; N140-G143 PolarHBondContact O-N 3.21Å; N140-M144 VanDerWaalsContact O-CG 3.31Å; N140-M144 WeakPolarHBondContact O-CG 3.48Å; N140-M144 PolarHBondContact O-N 3.02Å
141R96.3Very high95.8Very high135 Ų13571 Ų7151%0.50937%0.373SS..Hα-helixtrans-63.9-42.5175.5-71.4-172.2-53.6-165.74.1112.1M20 A137 V138 V139 G143 M144M20-R141 HydrophobicContact CE-CB 3.87Å; M20-R141 PolarHBondContact O-NH2 3.28Å; A137-R141 WeakPolarHBondContact O-CG 3.29Å; A137-R141 PolarHBondContact O-N 3.04Å; A137-R141 VanDerWaalsContact O-N 3.1Å; V138-R141 PolarHBondContact O-N 2.58Å; V138-R141 VanDerWaalsContact O-N 3.14Å; V139-R141 PolarHBondContact O-N 2.89Å; R141-G143 VanDerWaalsContact C-N 3.26Å; R141-G143 PolarHBondContact O-N 3.47Å; R141-M144 PolarHBondContact O-N 3.1Å; R141-M144 VanDerWaalsContact O-N 3.14Å
142V95.8Very high95.6Very high1 Ų169.6 Ų69.61%0.00637%0.368CS..Hα-helixtrans-59.2-41.3174.5170.40000110M20 F53 I56 V62 V138 V139 M144 V145 I157M20-V142 HydrophobicContact CB-CG2 4.12Å; M20-V142 HydrophobicContact CG-CG2 4.33Å; M20-V142 HydrophobicContact SD-CB 4.39Å; M20-V142 HydrophobicContact SD-CG2 3.62Å; F53-V142 HydrophobicContact CD2-CG1 4.21Å; I56-V142 HydrophobicContact CD1-CG1 3.57Å; I56-V142 WeakPolarHBondContact CD1-O 3.2Å; V62-V142 HydrophobicContact CB-CG1 4.44Å; V62-V142 HydrophobicContact CG1-CG1 3.58Å; V62-V142 HydrophobicContact CG2-CG1 3.96Å; V138-V142 HydrophobicContact CG1-CG2 4.28Å; V138-V142 VanDerWaalsContact O-CG2 3.28Å; V138-V142 WeakPolarHBondContact O-CG2 3.08Å; V138-V142 PolarHBondContact O-N 2.98Å; V139-V142 WeakPolarHBondContact O-CB 3.49Å; V139-V142 PolarHBondContact O-N 2.75Å; V142-M144 PolarHBondContact O-N 3.4Å; V142-V145 WeakPolarHBondContact O-CG2 3.42Å; V142-V145 PolarHBondContact O-N 2.99Å; V142-I157 HydrophobicContact CB-CD1 4.27Å; V142-I157 HydrophobicContact CG1-CD1 3.8Å; V142-I157 HydrophobicContact CG1-CG2 4.42Å; V142-I157 HydrophobicContact CG2-CD1 4.27Å; V142-I157 HydrophobicContact CG2-CG2 4.1Å
143G95.3Very high95.4Very high3 Ų369.6 Ų69.63%0.03137%0.368CS..THydrogen-bonded Turntrans-68.9-11176.800000116.3L116 V139 N140 R141L116-G143 VanDerWaalsContact CD1-CA 3.44Å; V139-G143 PolarHBondContact O-N 3.13Å; N140-G143 PolarHBondContact O-N 3.21Å; R141-G143 VanDerWaalsContact C-N 3.26Å; R141-G143 PolarHBondContact O-N 3.47Å
144M95Very high95.1Very high135 Ų13570.6 Ų70.667%0.66538%0.38SS*.THydrogen-bonded Turntrans-104.2-1.1-178.7-71178.1-17400113.5N140 R141 V142N140-M144 VanDerWaalsContact O-CG 3.31Å; N140-M144 WeakPolarHBondContact O-CG 3.48Å; N140-M144 PolarHBondContact O-N 3.02Å; R141-M144 PolarHBondContact O-N 3.1Å; R141-M144 VanDerWaalsContact O-N 3.14Å; V142-M144 PolarHBondContact O-N 3.4Å
145V95.3Very high94.9Very high40 Ų4070.4 Ų70.424%0.24238%0.383CS..SBendtrans-68.2152.6179.9-55.80000111.6M20 I56 V142 T147 P153 I157M20-V145 HydrophobicContact CE-CG1 4.26Å; M20-V145 HydrophobicContact SD-CG1 4.12Å; I56-V145 HydrophobicContact CD1-CG2 3.9Å; V142-V145 WeakPolarHBondContact O-CG2 3.42Å; V142-V145 PolarHBondContact O-N 2.99Å; V145-T147 PolarHBondContact O-N 2.82Å; V145-P153 HydrophobicContact CG2-CB 4.06Å; V145-P153 HydrophobicContact CG2-CG 4.32Å; V145-I157 HydrophobicContact CB-CD1 4.27Å; V145-I157 HydrophobicContact CG1-CD1 3.67Å; V145-I157 HydrophobicContact CG2-CD1 3.78Å
146E95.4Very high94.8Very high164 Ų16472.8 Ų72.877%0.76639%0.39SS*.  trans-67.7133.1176.1-64.9-172.7163.900110.6A154E146-A154 PolarHBondContact O-N 3.44Å
147T95.9Very high94.7Very high57 Ų5770.5 Ų70.535%0.3538%0.379SS..BIsolated β-bridgetrans-120.9151.7177.662.10000111I56 V145 R152I56-T147 HydrophobicContact CB-CG2 3.99Å; I56-T147 HydrophobicContact CG2-CG2 4.41Å; I56-T147 WeakPolarHBondContact O-CG2 3.45Å; V145-T147 PolarHBondContact O-N 2.82Å; T147-R152 CarbonylContact C-O 3.47Å; T147-R152 WeakPolarHBondContact CA-O 3.45Å; T147-R152 WeakPolarHBondContact CB-O 3.37Å
148N93Very high94.7Very high76 Ų7670.2 Ų70.241%0.40636%0.364SS..  trans-77.2-176.2172.571.914.3000111.7Q150 D151 R152N148-Q150 PolarHBondContact O-N 3.33Å; N148-Q150 VanDerWaalsContact O-N 3.08Å; N148-Q150 WeakPolarHBondContact OD1-CA 2.99Å; N148-Q150 WeakPolarHBondContact OD1-CB 3.23Å; N148-Q150 PolarHBondContact OD1-N 3Å; N148-D151 PolarHBondContact O-N 2.59Å; N148-D151 PolarHBondContact OD1-N 2.95Å; N148-R152 PolarHBondContact N-O 3.18Å; N148-R152 WeakPolarHBondContact OD1-CB 3.28Å; N148-R152 PolarHBondContact OD1-N 3.4Å; N148-R152 PolarHBondContact OD1-O 2.94Å
149T91.8Very high94.7Very high146 Ų14669.6 Ų69.690%0.89636%0.36SS*.THydrogen-bonded Turntrans-64.8-9.4179.854.20000115
150Q91.5Very high94.7Very high124 Ų12473.9 Ų73.958%0.57938%0.383SS*.THydrogen-bonded Turntrans-105.118.1175.3-61.2-177.5-7.300111.8N148 R152N148-Q150 PolarHBondContact O-N 3.33Å; N148-Q150 VanDerWaalsContact O-N 3.08Å; N148-Q150 WeakPolarHBondContact OD1-CA 2.99Å; N148-Q150 WeakPolarHBondContact OD1-CB 3.23Å; N148-Q150 PolarHBondContact OD1-N 3Å; Q150-R152 HydrophobicContact CB-CG 4.15Å; Q150-R152 PolarHBondContact O-N 2.97Å; Q150-R152 VanDerWaalsContact O-N 3.12Å
151D94.6Very high94.8Very high50 Ų5076.7 Ų76.727%0.26739%0.388SS..SBendtrans59.119.5-176-51.2-44.2000113.2R55 I56 I57 N148R55-D151 CarbonylContact C-O 3.5Å; R55-D151 WeakPolarHBondContact CA-O 3.04Å; R55-D151 HydrophobicContact CG-CB 3.79Å; R55-D151 IonicContact CZ-OD2 2.59Å; R55-D151 IonicContact NE-OD2 3.13Å; R55-D151 PolarHBondContact NE-OD2 2.82Å; R55-D151 IonicContact NH2-OD2 3.49Å; R55-D151 PolarHBondContact NH2-OD2 2.88Å; I56-D151 PolarHBondContact N-O 2.89Å; I57-D151 HydrophobicContact CD1-CB 4.3Å; I57-D151 WeakPolarHBondContact CD1-OD2 3.42Å; I57-D151 HydrophobicContact CG1-CB 3.74Å; N148-D151 PolarHBondContact O-N 2.59Å; N148-D151 PolarHBondContact OD1-N 2.95Å
152R93.8Very high94.8Very high92 Ų9270.9 Ų70.935%0.34737%0.368SS..  trans-88.6133.1177.3-56.9-166.6164-171.9-3.4109.9H54 T70 T147 N148 Q150H54-R152 WeakPolarHBondContact O-CG 3.49Å; T70-R152 PolarHBondContact O-NH2 3.33Å; T147-R152 CarbonylContact C-O 3.47Å; T147-R152 WeakPolarHBondContact CA-O 3.45Å; T147-R152 WeakPolarHBondContact CB-O 3.37Å; N148-R152 PolarHBondContact N-O 3.18Å; N148-R152 WeakPolarHBondContact OD1-CB 3.28Å; N148-R152 PolarHBondContact OD1-N 3.4Å; N148-R152 PolarHBondContact OD1-O 2.94Å; Q150-R152 HydrophobicContact CB-CG 4.15Å; Q150-R152 PolarHBondContact O-N 2.97Å; Q150-R152 VanDerWaalsContact O-N 3.12Å
153P93.8Very high94.8Very high13 Ų1373.5 Ų73.58%0.08438%0.384CS..BIsolated β-bridgetrans-54.7138.8174.4-27.838.4000112.2I56 V145 D155I56-P153 HydrophobicContact CB-CG 4.19Å; I56-P153 HydrophobicContact CD1-CB 4.5Å; I56-P153 HydrophobicContact CD1-CG 3.45Å; I56-P153 VanDerWaalsContact CD1-CG 3.45Å; I56-P153 HydrophobicContact CG1-CG 3.63Å; V145-P153 HydrophobicContact CG2-CB 4.06Å; V145-P153 HydrophobicContact CG2-CG 4.32Å; P153-D155 VanDerWaalsContact C-N 3.31Å; P153-D155 WeakPolarHBondContact CB-O 3.43Å
154A92.3Very high94.7Very high72 Ų7274.3 Ų74.360%0.59539%0.388SS*.SBendtrans-62.7-42.1173.700000111E146E146-A154 PolarHBondContact O-N 3.44Å
155D92.8Very high94.3Very high137 Ų13770.1 Ų70.173%0.73337%0.371SS*.SBendtrans-105132.1172.2-66.4-54.2000110.9P153 I157P153-D155 VanDerWaalsContact C-N 3.31Å; P153-D155 WeakPolarHBondContact CB-O 3.43Å; D155-I157 PolarHBondContact O-N 3.27Å; D155-I157 VanDerWaalsContact O-N 3.12Å
156D93.6Very high92.6Very high76 Ų7678.9 Ų78.941%0.40642%0.417SS..  trans-63.6113.4-179.8-91.6-3.6000111.2K52 K158K52-D156 WeakPolarHBondContact CD-OD1 3.24Å; K52-D156 IonicContact NZ-OD1 2.86Å; K52-D156 PolarHBondContact NZ-OD1 3.38Å; K52-D156 IonicContact NZ-OD2 2.74Å; K52-D156 PolarHBondContact NZ-OD2 3.02Å; D156-K158 HydrophobicContact CB-CG 4.3Å; D156-K158 WeakPolarHBondContact OD2-CE 3.38Å
157I96.1Very high92.5Very high7 Ų774.7 Ų74.74%0.03640%0.399CS..  trans-92.4113.6168.6-54.6171.6000108.6M20 K52 F53 I56 V142 V145 D155M20-I157 HydrophobicContact CG-CG2 4.19Å; M20-I157 HydrophobicContact SD-CD1 3.6Å; M20-I157 VanDerWaalsContact SD-CD1 3.6Å; M20-I157 HydrophobicContact SD-CG1 4.01Å; M20-I157 HydrophobicContact SD-CG2 4.28Å; K52-I157 VanDerWaalsContact CA-O 3.28Å; K52-I157 WeakPolarHBondContact CA-O 3.44Å; K52-I157 WeakPolarHBondContact CB-O 3.33Å; F53-I157 HydrophobicContact CD2-CB 4.13Å; F53-I157 HydrophobicContact CD2-CG2 3.67Å; F53-I157 HydrophobicContact CE2-CG2 4.16Å; F53-I157 PolarHBondContact N-O 3.37Å; I56-I157 HydrophobicContact CD1-CD1 3.8Å; V142-I157 HydrophobicContact CB-CD1 4.27Å; V142-I157 HydrophobicContact CG1-CD1 3.8Å; V142-I157 HydrophobicContact CG1-CG2 4.42Å; V142-I157 HydrophobicContact CG2-CD1 4.27Å; V142-I157 HydrophobicContact CG2-CG2 4.1Å; V145-I157 HydrophobicContact CB-CD1 4.27Å; V145-I157 HydrophobicContact CG1-CD1 3.67Å; V145-I157 HydrophobicContact CG2-CD1 3.78Å; D155-I157 PolarHBondContact O-N 3.27Å; D155-I157 VanDerWaalsContact O-N 3.12Å
158K96.8Very high92.3Very high65 Ų6575.6 Ų75.628%0.28340%0.402SS..EExtended strand (participates in β ladder)trans-110.2143-173.3-56.4-175.9-174.9179.20111.6T18 T19 T51 K52 D156 L160T18-K158 CarbonylContact C-O 3.54Å; T18-K158 WeakPolarHBondContact CA-O 3.19Å; T18-K158 WeakPolarHBondContact CB-O 3.45Å; T19-K158 HydrophobicContact CG2-CB 4.02Å; T19-K158 PolarHBondContact N-O 3.48Å; T19-K158 PolarHBondContact OG1-N 3.1Å; T51-K158 CarbonylContact O-C 3.5Å; T51-K158 VanDerWaalsContact O-CA 3.22Å; T51-K158 WeakPolarHBondContact O-CA 3.4Å; K52-K158 HydrophobicContact CB-CG 4.29Å; D156-K158 HydrophobicContact CB-CG 4.3Å; D156-K158 WeakPolarHBondContact OD2-CE 3.38Å; K158-L160 HydrophobicContact CB-CD2 4.4Å; K158-L160 PolarHBondContact O-N 3.24Å
159I97.8Very high92.3Very high0 Ų075.6 Ų75.60%040%0.402CS..EExtended strand (participates in β ladder)trans-80.3104.9160.3-56.5172.9000105.6L16 E17 T18 N49 N50 T51 F53 F112 T162L16-I159 HydrophobicContact CB-CG2 4.38Å; L16-I159 HydrophobicContact CD2-CG2 4.5Å; E17-I159 CarbonylContact O-C 3.58Å; T18-I159 HydrophobicContact CG2-CG1 4.4Å; N49-I159 CarbonylContact C-O 3.57Å; N50-I159 VanDerWaalsContact CA-O 3.23Å; N50-I159 WeakPolarHBondContact CA-O 3.24Å; N50-I159 PolarHBondContact N-O 2.9Å; T51-I159 PolarHBondContact N-O 3.22Å; T51-I159 PolarHBondContact O-N 3.36Å; F53-I159 HydrophobicContact CE1-CD1 4.16Å; F53-I159 HydrophobicContact CE1-CG1 4.48Å; F53-I159 HydrophobicContact CE2-CG1 4.08Å; F53-I159 HydrophobicContact CZ-CD1 3.97Å; F53-I159 HydrophobicContact CZ-CG1 3.87Å; F112-I159 HydrophobicContact CE1-CD1 4.43Å; F112-I159 HydrophobicContact CZ-CD1 3.92Å; I159-T162 HydrophobicContact CG2-CG2 3.64Å
160L97.3Very high92.3Very high91 Ų9171.4 Ų71.448%0.47637%0.373SS..EExtended strand (participates in β ladder)trans-70.3-45.2-179.4-60.1176.8000110.4E17 T19 K158E17-L160 WeakPolarHBondContact O-CB 3.43Å; E17-L160 PolarHBondContact O-N 3.3Å; T19-L160 HydrophobicContact CG2-CD1 4.39Å; T19-L160 HydrophobicContact CG2-CD2 3.84Å; T19-L160 HydrophobicContact CG2-CG 4.18Å; K158-L160 HydrophobicContact CB-CD2 4.4Å; K158-L160 PolarHBondContact O-N 3.24Å
161R96.8Very high92.3Very high126 Ų12668.1 Ų68.148%0.47536%0.36SS..EExtended strand (participates in β ladder)trans-152.3148.4-176.5-176.6170.665.8151.64.5111E17 N49E17-R161 HydrophobicContact CB-CB 4.36Å; E17-R161 WeakPolarHBondContact CB-O 3.42Å; E17-R161 VanDerWaalsContact CD-NH2 3.31Å; E17-R161 PolarHBondContact N-O 2.79Å; E17-R161 PolarHBondContact O-N 3.14Å; E17-R161 IonicContact OE1-CZ 2.81Å; E17-R161 IonicContact OE1-NE 2.63Å; E17-R161 IonicContact OE1-NH2 3.48Å; E17-R161 PolarHBondContact OE1-NH2 2.74Å; E17-R161 IonicContact OE2-CZ 3.69Å; E17-R161 IonicContact OE2-NE 3.89Å; E17-R161 PolarHBondContact OE2-NE 3.13Å; E17-R161 IonicContact OE2-NH2 3.17Å; E17-R161 PolarHBondContact OE2-NH2 2.86Å; E17-R161 VanDerWaalsContact OE2-NH2 3.09Å; N49-R161 WeakPolarHBondContact OD1-CA 3.18Å
162T96.6Very high92.2Very high13 Ų1369.3 Ų69.38%0.0837%0.366CS..EExtended strand (participates in β ladder)trans-114.8138.4168.254.50000111.7S15 L16 A43 Y48 N49 I159S15-T162 CarbonylContact O-C 3.54Å; S15-T162 VanDerWaalsContact O-CA 3.27Å; S15-T162 WeakPolarHBondContact O-CA 3.4Å; L16-T162 HydrophobicContact CD2-CG2 3.36Å; A43-T162 VanDerWaalsContact CA-OG1 3.31Å; A43-T162 WeakPolarHBondContact CA-OG1 3.5Å; A43-T162 HydrophobicContact CB-CG2 4.43Å; A43-T162 PolarHBondContact O-OG1 2.71Å; Y48-T162 HydrophobicContact CD2-CG2 4.43Å; N49-T162 PolarHBondContact OD1-N 2.97Å; N49-T162 PolarHBondContact OD1-OG1 2.77Å; I159-T162 HydrophobicContact CG2-CG2 3.64Å
163T95.6Very high92.1Very high57 Ų5767.7 Ų67.735%0.3537%0.367SS..EExtended strand (participates in β ladder)trans-121.7128178.1-57.40000109.2S15S15-T163 PolarHBondContact N-O 2.97Å; S15-T163 PolarHBondContact O-N 3.29Å
164V93.9Very high92Very high19 Ų1971.9 Ų71.912%0.11539%0.389CS..  trans-112.6123174.2-172.90000106.7W9 P11 V14 A43 R44W9-V164 HydrophobicContact CH2-CG1 4.35Å; W9-V164 HydrophobicContact CZ2-CG1 3.88Å; P11-V164 HydrophobicContact CB-CG1 3.41Å; P11-V164 VanDerWaalsContact CB-CG1 3.41Å; P11-V164 HydrophobicContact CG-CG1 3.47Å; P11-V164 VanDerWaalsContact CG-CG1 3.47Å; V14-V164 HydrophobicContact CG1-CG2 4.37Å; V14-V164 HydrophobicContact CG2-CG2 4.2Å; A43-V164 HydrophobicContact CB-CG2 3.74Å; R44-V164 HydrophobicContact CB-CB 4.49Å; R44-V164 HydrophobicContact CB-CG2 4.07Å
165P86.3Confident91.9Very high48 Ų4871.9 Ų71.931%0.31237%0.372SS..  trans-62.4141.2176.327.4-31.2000109.7P11 T13P11-P165 HydrophobicContact CB-CG 4.37Å; T13-P165 WeakPolarHBondContact O-CD 3.14Å
166N59.7Low91.9Very high224 Ų22466 Ų66100%1.19834%0.339SS*.  trans-68.90177-74.9-21.5000112

Retrieved 166 of 166 residues in 1450.8 ms (Link to these results)

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