A0A068B6T4_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068B6T4, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 181 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
1S95.3Very high98.3Very high106 Ų10635.5 Ų35.574%0.74120%0.198SC*.  0155.1042.90000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å
2H98.3Very high98Very high31 Ų3134 Ų3414%0.14419%0.192CC..EExtended strand (participates in β ladder)trans-137.2162178.4-65.3-77.8000110.4D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 3.62Å; H2-D28 IonicContact CG-OD1 3.61Å; H2-D28 IonicContact CG-OD2 3.68Å; H2-D28 IonicContact ND1-OD1 2.72Å; H2-D28 IonicContact ND1-OD2 3.97Å; H2-D28 PolarHBondContact ND1-OD2 2.71Å; H2-D101 CarbonylContact O-C 3.52Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; H2-V102 HydrophobicContact CB-CG2 3.9Å; H2-V102 PolarHBondContact N-O 3.43Å; H2-V102 PolarHBondContact O-N 3.38Å; H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.39Å; H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.6Very high97.2Very high26 Ų2640 Ų4018%0.18221%0.21CC..EExtended strand (participates in β ladder)trans-137.8151.4178.765.90000111.9V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.3Å; S3-D28 PolarHBondContact N-OD1 2.84Å; S3-D28 PolarHBondContact O-N 3.36Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.49Å
4M98.8Very high95.7Very high0 Ų043.6 Ų43.60%024%0.237CC..EExtended strand (participates in β ladder)trans-125.2127.9165.9-173.4174.362.700108.6Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 4.41Å; M4-Y6 HydrophobicContact SD-CE2 4.24Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.3Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact SD-CZ 4.48Å; M4-G99 CarbonylContact O-C 3.45Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; M4-C100 PolarHBondContact N-O 3.41Å; M4-C100 PolarHBondContact O-N 3.3Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 WeakPolarHBondContact CE-SG 3.3Å; M4-W166 HydrophobicContact CE-CB 3.83Å; M4-W166 HydrophobicContact SD-CB 4.09Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.27Å; M4-L167 HydrophobicContact CB-CG 4.33Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.5Å; M4-Y170 VanDerWaalsContact SD-CE2 3.5Å
5R98.8Very high93.6Very high42 Ų4245.1 Ų45.116%0.15827%0.267CS..EExtended strand (participates in β ladder)trans-133.9135.4-177.4-59.3-64.8179.6121.27.5110.9F7 G25 Y26 M97 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.57Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 2.74Å; R5-M97 PolarHBondContact NH1-SD 2.85Å; R5-M97 VanDerWaalsContact NH1-SD 3.43Å; R5-D101 IonicContact CZ-OD1 3.88Å; R5-D101 IonicContact NE-OD1 3.99Å; R5-D101 PolarHBondContact NE-OD1 3.3Å; R5-D101 IonicContact NH2-OD1 3.6Å; R5-D101 PolarHBondContact NH2-OD1 2.98Å; R5-D101 IonicContact NH2-OD2 2.83Å; R5-D101 PolarHBondContact NH2-OD2 2.93Å; R5-Y112 VanDerWaalsContact NH1-CD2 3.32Å; R5-Y112 PolarHBondContact NH2-OH 2.83Å
6Y98.8Very high91.9Very high9 Ų954.9 Ų54.94%0.03530%0.298CS..EExtended strand (participates in β ladder)trans-110.5139.3165.2-73.8-88.3000110M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 4.41Å; M4-Y6 HydrophobicContact SD-CE2 4.24Å; Y6-F8 VanDerWaalsContact CB-CE2 3.48Å; Y6-F8 HydrophobicContact CD1-CZ 4.25Å; Y6-F8 HydrophobicContact CG-CE2 4.49Å; Y6-F8 HydrophobicContact CG-CZ 4.15Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.4Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.43Å; Y6-F32 AromaticContact CZ-CZ 3.76Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; Y6-V33 HydrophobicContact CE1-CG2 3.77Å; Y6-M97 VanDerWaalsContact O-CA 3.29Å; Y6-M97 WeakPolarHBondContact O-CA 3.41Å; Y6-Y98 HydrophobicContact CD2-CD2 4.4Å; Y6-Y98 AromaticContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 PolarHBondContact N-O 3.42Å; Y6-Y98 PolarHBondContact O-N 3.47Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å
7F98.9Very high91.2Very high85 Ų8553.8 Ų53.837%0.37330%0.303SS..EExtended strand (participates in β ladder)trans-123128.7175.6-55.9-96.6000108.7R5 A23 V24 Y26 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.57Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; R5-F7 HydrophobicContact CG-CZ 4.47Å; F7-A23 CarbonylContact O-C 3.57Å; F7-A23 WeakPolarHBondContact O-CA 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.22Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 3.35Å; F7-V24 PolarHBondContact O-N 3.14Å; F7-Y26 AromaticContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; F7-M97 HydrophobicContact CD1-CB 4.01Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.28Å; F7-M97 HydrophobicContact CE1-CG 3.49Å; F7-M97 VanDerWaalsContact CE1-CG 3.49Å; F7-M97 HydrophobicContact CG-CG 4.36Å; F7-M97 HydrophobicContact CZ-CG 4.14Å
8F98.8Very high91.1Very high5 Ų557.7 Ų57.72%0.02232%0.318CS..EExtended strand (participates in β ladder)trans-119.1140.8177.3-51.2-86.7000109Y6 F21 I22 A23 Q95 S96 Y98Y6-F8 VanDerWaalsContact CB-CE2 3.48Å; Y6-F8 HydrophobicContact CD1-CZ 4.25Å; Y6-F8 HydrophobicContact CG-CE2 4.49Å; Y6-F8 HydrophobicContact CG-CZ 4.15Å; F8-F21 HydrophobicContact CB-CE2 4.07Å; F8-F21 HydrophobicContact CB-CZ 4.01Å; F8-F21 HydrophobicContact CD1-CE1 4.17Å; F8-F21 HydrophobicContact CD1-CE2 4.42Å; F8-F21 AromaticContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CE1-CZ 4.49Å; F8-F21 HydrophobicContact CG-CZ 4.17Å; F8-I22 CarbonylContact C-O 3.53Å; F8-I22 WeakPolarHBondContact CA-O 3.38Å; F8-A23 HydrophobicContact CD1-CB 3.43Å; F8-A23 VanDerWaalsContact CD1-CB 3.43Å; F8-A23 HydrophobicContact CE1-CB 3.59Å; F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.05Å; F8-S96 WeakPolarHBondContact CB-OG 3.45Å; F8-S96 WeakPolarHBondContact CD2-OG 3.26Å; F8-S96 PolarHBondContact N-O 3.49Å; F8-S96 PolarHBondContact O-N 3.02Å; F8-Y98 HydrophobicContact CD2-CD1 4.38Å; F8-Y98 HydrophobicContact CD2-CE1 4.13Å; F8-Y98 AromaticContact CE2-CD1 3.6Å; F8-Y98 HydrophobicContact CE2-CD1 3.6Å; F8-Y98 AromaticContact CE2-CE1 3.07Å; F8-Y98 HydrophobicContact CE2-CE1 3.07Å; F8-Y98 AromaticContact CE2-CZ 3.71Å; F8-Y98 HydrophobicContact CZ-CD1 4.41Å; F8-Y98 AromaticContact CZ-CE1 3.47Å; F8-Y98 HydrophobicContact CZ-CE1 3.47Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; F8-Y98 AromaticContact CZ-CZ 3.71Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.44Å
9T98.8Very high91.3Very high39 Ų3955.6 Ų55.624%0.23931%0.307CS..EExtended strand (participates in β ladder)trans-139.5123.1176.2-60.90000108.6V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 3.91Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.24Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 3.09Å; T9-T93 HydrophobicContact CG2-CG2 3.94Å; T9-V94 WeakPolarHBondContact CA-O 3.05Å; T9-Q95 HydrophobicContact CG2-CG 4.11Å
10S98.4Very high91.6Very high0 Ų057.3 Ų57.30%031%0.309CS..EExtended strand (participates in β ladder)trans-118.4120.6175.5-164.70000109.2R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.54Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 3.42Å; S10-T93 WeakPolarHBondContact O-CA 3.24Å; S10-V94 PolarHBondContact N-O 2.79Å; S10-V94 PolarHBondContact O-N 2.83Å
11V97.6Very high91.9Very high47 Ų4754.6 Ų54.629%0.28529%0.294SS..EExtended strand (participates in β ladder)trans-117.3117.2-176.8-1740000109.2T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.91Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.14Å; V11-P19 VanDerWaalsContact O-CB 3.26Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; V11-R20 PolarHBondContact N-O 3.23Å; V11-R20 PolarHBondContact O-N 3.36Å; V11-H92 WeakPolarHBondContact CA-O 3.45Å; V11-T93 HydrophobicContact CG2-CG2 4.14Å
12S94.7Very high92Very high18 Ų1851.6 Ų51.613%0.12627%0.269CS..PPolyproline II helixtrans-71.3140.4173.469.20000111.1S91 H92S12-S91 WeakPolarHBondContact O-CB 3.15Å; S12-S91 PolarHBondContact O-OG 2.83Å; S12-H92 PolarHBondContact N-O 3.43Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.01Å
13R88.2Confident92.1Very high112 Ų11250.1 Ų50.142%0.42326%0.263SS..PPolyproline II helixtrans-90.4142.3173.5-64.3178.8177.6165.93.6109.7G15 D38R13-G15 PolarHBondContact O-N 3.13Å; R13-D38 IonicContact CZ-OD1 2.74Å; R13-D38 IonicContact NH2-OD1 3.8Å; R13-D38 PolarHBondContact NH2-OD1 2.74Å; R13-D38 IonicContact NH2-OD2 3.48Å; R13-D38 PolarHBondContact NH2-OD2 3.42Å
14P75.6Confident92.1Very high90 Ų9050.1 Ų50.158%0.58426%0.261SS*.THydrogen-bonded Turntrans-55.2139.7170.2-23.733.7000110.8
15G64.8Low92.1Very high67 Ų6750.1 Ų50.169%0.69126%0.261SS*.THydrogen-bonded Turntrans84.331.3173.600000116.3R13 G17R13-G15 PolarHBondContact O-N 3.13Å; G15-G17 VanDerWaalsContact C-N 3.3Å; G15-G17 PolarHBondContact O-N 2.8Å
16R66.4Low92.1Very high201 Ų20151.5 Ų51.576%0.75827%0.267SS*.SBendtrans65.220.8173.7-56-176.9173.5-162.2-2.2116E88R16-E88 IonicContact CZ-OE2 2.77Å; R16-E88 IonicContact NE-OE1 3Å; R16-E88 IonicContact NE-OE2 3.97Å; R16-E88 PolarHBondContact NE-OE2 2.85Å; R16-E88 IonicContact NH2-OE1 3.92Å; R16-E88 IonicContact NH2-OE2 3.59Å; R16-E88 PolarHBondContact NH2-OE2 3.38Å
17G80.1Confident92.1Very high37 Ų3751.1 Ų51.138%0.38127%0.265SS..PPolyproline II helixtrans-66.1151.916800000111.8G15G15-G17 VanDerWaalsContact C-N 3.3Å; G15-G17 PolarHBondContact O-N 2.8Å
18E89Confident92Very high123 Ų12348.7 Ų48.758%0.57526%0.257SS*.PPolyproline II helixtrans-55.9136.1170.7-74.7-64147.700110.1R74E18-R74 WeakPolarHBondContact OE2-CD 3.47Å
19P94.7Very high91.9Very high18 Ų1856 Ų5612%0.11730%0.295CS..PPolyproline II helixtrans-67.1149.5-18029-33.9000110.6V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.14Å; V11-P19 VanDerWaalsContact O-CB 3.26Å; V11-P19 WeakPolarHBondContact O-CB 3.4Å; P19-R74 HydrophobicContact CG-CB 4.04Å; P19-R74 HydrophobicContact CG-CG 3.82Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.96Å
20R96.8Very high91.9Very high90 Ų9056.3 Ų56.334%0.3430%0.298SS..EExtended strand (participates in β ladder)trans-79.9128.1167.3-174.4-177-176.9177.7-1.2108.7S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.54Å; S10-R20 WeakPolarHBondContact CA-O 3.37Å; V11-R20 PolarHBondContact N-O 3.23Å; V11-R20 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; R20-D36 IonicContact CZ-OD1 3.72Å; R20-D36 IonicContact CZ-OD2 3.89Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.35Å; R20-D36 VanDerWaalsContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 2.86Å; R20-D36 IonicContact NH2-OD1 3.68Å; R20-D36 PolarHBondContact NH2-OD1 2.77Å; R20-D36 IonicContact NH2-OD2 2.67Å; R20-D36 PolarHBondContact NH2-OD2 3.36Å; R20-S37 WeakPolarHBondContact CA-OG 3.35Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 WeakPolarHBondContact CG-OD2 3.25Å; R20-D38 IonicContact CZ-OD2 2.74Å; R20-D38 IonicContact NE-OD2 3.69Å; R20-D38 PolarHBondContact NE-OD2 3.14Å
21F98.4Very high91.9Very high0 Ų058.3 Ų58.30%031%0.307CS..EExtended strand (participates in β ladder)trans-115.5127.3176.5-175.7-97.9000110.9F8 T9 A23 F35 S37 V66 H69 S70 H73F8-F21 HydrophobicContact CB-CE2 4.07Å; F8-F21 HydrophobicContact CB-CZ 4.01Å; F8-F21 HydrophobicContact CD1-CE1 4.17Å; F8-F21 HydrophobicContact CD1-CE2 4.42Å; F8-F21 AromaticContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CD1-CZ 3.55Å; F8-F21 HydrophobicContact CE1-CZ 4.49Å; F8-F21 HydrophobicContact CG-CZ 4.17Å; T9-F21 CarbonylContact O-C 3.57Å; T9-F21 WeakPolarHBondContact O-CA 3.24Å; F21-A23 HydrophobicContact CE1-CB 4.05Å; F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.32Å; F21-S37 PolarHBondContact N-OG 3.23Å; F21-S37 PolarHBondContact O-N 3.22Å; F21-S37 PolarHBondContact O-OG 3.27Å; F21-V66 HydrophobicContact CE1-CG2 3.76Å; F21-H69 HydrophobicContact CZ-CB 3.92Å; F21-S70 WeakPolarHBondContact CB-OG 3.21Å; F21-S70 WeakPolarHBondContact CG-OG 3.48Å; F21-H73 HydrophobicContact CD2-CB 4.13Å; F21-H73 HydrophobicContact CE2-CB 3.96Å; F21-H73 AromaticContact CE2-CD2 3.95Å; F21-H73 AromaticContact CE2-CG 3.64Å; F21-H73 AromaticContact CE2-ND1 3.78Å
22I98.6Very high92Very high44 Ų4456.1 Ų56.123%0.22629%0.294CS..EExtended strand (participates in β ladder)trans-123.4133.1176-56.9176.1000108.1F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.53Å; F8-I22 WeakPolarHBondContact CA-O 3.38Å; T9-I22 PolarHBondContact N-O 3.17Å; T9-I22 PolarHBondContact O-N 3.09Å; R20-I22 HydrophobicContact CG-CG1 4.37Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å
23A98.8Very high92.2Very high0 Ų055.3 Ų55.30%029%0.288CS..EExtended strand (participates in β ladder)trans-123.6139.4169.300000109.8F7 F8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.57Å; F7-A23 WeakPolarHBondContact O-CA 3.45Å; F8-A23 HydrophobicContact CD1-CB 3.43Å; F8-A23 VanDerWaalsContact CD1-CB 3.43Å; F8-A23 HydrophobicContact CE1-CB 3.59Å; F21-A23 HydrophobicContact CE1-CB 4.05Å; A23-R34 CarbonylContact O-C 3.48Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.24Å; A23-F35 HydrophobicContact CB-CB 4.11Å; A23-F35 PolarHBondContact N-O 3.45Å; A23-F35 PolarHBondContact O-N 3.45Å; A23-V66 HydrophobicContact CB-CG2 3.57Å
24V98.9Very high92.7Very high25 Ų2553.4 Ų53.415%0.15228%0.281CS..EExtended strand (participates in β ladder)trans-137.2142.8173-63.70000110.2Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 WeakPolarHBondContact CA-O 3.4Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.22Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 3.35Å; F7-V24 PolarHBondContact O-N 3.14Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; V24-V33 WeakPolarHBondContact CA-O 3.19Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.24Å
25G98.8Very high93.8Very high0 Ų049.2 Ų49.20%025%0.254CS..EExtended strand (participates in β ladder)trans-116.9139.6176.300000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 3.45Å; G25-V33 PolarHBondContact N-O 2.78Å; G25-V33 VanDerWaalsContact N-O 3.11Å
26Y98.9Very high95.4Very high72 Ų7246.7 Ų46.728%0.28222%0.224SC..EExtended strand (participates in β ladder)trans-125.1140.3177.8-76.8-100000110.7M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.3Å; R5-Y26 PolarHBondContact N-O 3.49Å; R5-Y26 PolarHBondContact O-N 2.74Å; F7-Y26 AromaticContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CD2 3.96Å; F7-Y26 HydrophobicContact CD2-CE2 4.39Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.5Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å
27V98.7Very high96.8Very high0 Ų038.3 Ų38.30%020%0.196CC..EExtended strand (participates in β ladder)trans-112.2120.3158.1176.40000106.4S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.3Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 3Å; V27-T30 PolarHBondContact N-O 2.95Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.96Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.64Å; V27-L167 HydrophobicContact CG2-CD1 4.41Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.28Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.31Å; V27-L178 HydrophobicContact CG1-CD1 3.8Å; V27-L178 HydrophobicContact CG1-CD2 4.18Å
28D97.8Very high97.6Very high35 Ų3540.5 Ų40.519%0.18720%0.199CC..THydrogen-bonded Turntrans48.4-129.6-163.7-56.3-38.6000110.1H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 3.62Å; H2-D28 IonicContact CG-OD1 3.61Å; H2-D28 IonicContact CG-OD2 3.68Å; H2-D28 IonicContact ND1-OD1 2.72Å; H2-D28 IonicContact ND1-OD2 3.97Å; H2-D28 PolarHBondContact ND1-OD2 2.71Å; S3-D28 PolarHBondContact N-OD1 2.84Å; S3-D28 PolarHBondContact O-N 3.36Å; D28-T30 VanDerWaalsContact C-N 3.3Å; D28-T30 PolarHBondContact O-N 3.12Å
29D96.9Very high97.9Very high157 Ų15736 Ų3684%0.8418%0.183SC*.THydrogen-bonded Turntrans-90.811.7178.3-59.1-54000113.2V27V27-D29 PolarHBondContact O-N 3Å
30T98.1Very high97.9Very high47 Ų4740.3 Ų40.329%0.28822%0.22SC..EExtended strand (participates in β ladder)trans-105.4114-176.9-56.80000111.6Y26 V27 D28 F32 L178Y26-T30 WeakPolarHBondContact CA-O 3.31Å; V27-T30 PolarHBondContact N-O 2.95Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 2.96Å; D28-T30 VanDerWaalsContact C-N 3.3Å; D28-T30 PolarHBondContact O-N 3.12Å; T30-F32 PolarHBondContact O-N 2.91Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å
31Q98.6Very high97.8Very high42 Ų4238.5 Ų38.520%0.19622%0.222CC..EExtended strand (participates in β ladder)trans-66.4130.8173.2-168-177.6-1.500110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.43Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.17Å; Y26-Q31 HydrophobicContact CE2-CG 4.02Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; Q31-V33 VanDerWaalsContact NE2-O 3.12Å; Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.43Å
32F98.7Very high97.6Very high0 Ų042 Ų420%024%0.238CC..EExtended strand (participates in β ladder)trans-121.2-22.7-179.975.7-82.4000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.48Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.43Å; Y6-F32 AromaticContact CZ-CZ 3.76Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 3.45Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 2.91Å; F32-R47 PolarHBondContact O-N 2.76Å; F32-A48 HydrophobicContact CB-CB 4.12Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.25Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.16Å; F32-Y170 AromaticContact CZ-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CE2 3.66Å
33V98.8Very high97.6Very high1 Ų144.6 Ų44.61%0.00625%0.245CC..EExtended strand (participates in β ladder)trans-139.9156.4176.6-72.20000113Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.77Å; V24-V33 WeakPolarHBondContact CA-O 3.19Å; G25-V33 PolarHBondContact N-O 2.78Å; G25-V33 VanDerWaalsContact N-O 3.11Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; Q31-V33 VanDerWaalsContact NE2-O 3.12Å; V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; V33-E45 CarbonylContact C-O 3.56Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.47Å; V33-I51 HydrophobicContact CG1-CG1 4.43Å; V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.8Very high97.6Very high72 Ų7245 Ų4527%0.27225%0.247SC..EExtended strand (participates in β ladder)trans-146142.5174.7-179.9176.3174.4130.30111.6A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.48Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.24Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.24Å; R34-D36 IonicContact CZ-OD2 2.77Å; R34-D36 IonicContact NH2-OD2 3.23Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; R34-M44 VanDerWaalsContact O-SD 3.4Å; R34-E45 PolarHBondContact N-O 2.99Å; R34-E45 PolarHBondContact O-N 3.32Å; R34-R47 HydrophobicContact CB-CG 3.74Å
35F98.8Very high97.6Very high3 Ų346.7 Ų46.71%0.01325%0.253CS..EExtended strand (participates in β ladder)trans-127.4140.9161.7177.7-86.9000108.9F21 I22 A23 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.84Å; F21-F35 HydrophobicContact CD1-CD1 3.84Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.32Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å; A23-F35 HydrophobicContact CB-CB 4.11Å; A23-F35 PolarHBondContact N-O 3.45Å; A23-F35 PolarHBondContact O-N 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.38Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 4.01Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.72Å; F35-V66 HydrophobicContact CD1-CG1 4.42Å; F35-V66 HydrophobicContact CD1-CG2 3.98Å; F35-V66 HydrophobicContact CD2-CG1 3.44Å; F35-V66 VanDerWaalsContact CD2-CG1 3.44Å; F35-V66 HydrophobicContact CD2-CG2 4.34Å; F35-V66 HydrophobicContact CE2-CG1 3.91Å; F35-V66 HydrophobicContact CG-CB 4.44Å; F35-V66 HydrophobicContact CG-CG1 3.73Å; F35-V66 HydrophobicContact CG-CG2 3.76Å; F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.32Å
36D98.4Very high97.6Very high14 Ų1449.1 Ų49.18%0.07527%0.269CS..EExtended strand (participates in β ladder)trans-139119.6174.8-164.4-28.5000108.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.72Å; R20-D36 IonicContact CZ-OD2 3.89Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.35Å; R20-D36 VanDerWaalsContact NE-OD1 3.09Å; R20-D36 IonicContact NE-OD2 2.86Å; R20-D36 IonicContact NH2-OD1 3.68Å; R20-D36 PolarHBondContact NH2-OD1 2.77Å; R20-D36 IonicContact NH2-OD2 2.67Å; R20-D36 PolarHBondContact NH2-OD2 3.36Å; R34-D36 IonicContact CZ-OD2 2.77Å; R34-D36 IonicContact NH2-OD2 3.23Å; R34-D36 PolarHBondContact NH2-OD2 3.04Å; D36-D38 PolarHBondContact O-N 2.81Å; D36-D38 PolarHBondContact OD1-N 2.94Å; D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.2Å; D36-A39 PolarHBondContact O-N 2.95Å
37S97Very high97.5Very high24 Ų2452.3 Ų52.317%0.16828%0.28CS..THydrogen-bonded Turntrans-67.6-16-177.371.50000113.3R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.35Å; F21-S37 PolarHBondContact N-OG 3.23Å; F21-S37 PolarHBondContact O-N 3.22Å; F21-S37 PolarHBondContact O-OG 3.27Å; S37-Q42 PolarHBondContact O-NE2 3.35Å
38D95.9Very high97.5Very high83 Ų8352.6 Ų52.644%0.44428%0.283SS..THydrogen-bonded Turntrans-88.2-8.3174.2-74.5-18.9000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 2.74Å; R13-D38 IonicContact NH2-OD1 3.8Å; R13-D38 PolarHBondContact NH2-OD1 2.74Å; R13-D38 IonicContact NH2-OD2 3.48Å; R13-D38 PolarHBondContact NH2-OD2 3.42Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 WeakPolarHBondContact CG-OD2 3.25Å; R20-D38 IonicContact CZ-OD2 2.74Å; R20-D38 IonicContact NE-OD2 3.69Å; R20-D38 PolarHBondContact NE-OD2 3.14Å; D36-D38 PolarHBondContact O-N 2.81Å; D36-D38 PolarHBondContact OD1-N 2.94Å
39A96.1Very high97.4Very high28 Ų2855.8 Ų55.823%0.23131%0.305CS..SBendtrans-78.3145.2178.600000111.9D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.2Å; D36-A39 PolarHBondContact O-N 2.95Å; A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.73Å; A39-Q42 PolarHBondContact O-N 3.11Å; A39-Q42 PolarHBondContact O-NE2 3.31Å
40A94.9Very high97.4Very high110 Ų11049 Ų4991%0.90927%0.268SS*.THydrogen-bonded Turntrans-64.7-29.3-178.800000113.7Q42A40-Q42 VanDerWaalsContact C-N 3.3Å; A40-Q42 PolarHBondContact O-N 3.12Å
41S94.3Very high97.4Very high52 Ų5246.7 Ų46.736%0.36425%0.254SS..THydrogen-bonded Turntrans-64.4-34.8-177.362.20000112.4A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.73Å; S41-R43 WeakPolarHBondContact O-CG 3.36Å; S41-R43 PolarHBondContact O-N 3.03Å; S41-E45 VanDerWaalsContact CB-OE1 3.26Å; S41-E45 WeakPolarHBondContact CB-OE1 3.33Å; S41-E45 PolarHBondContact OG-OE1 3.4Å
42Q94.8Very high97.4Very high74 Ų7450.8 Ų50.835%0.34627%0.273SS..  trans49.937.8-173.6-63.6-68.7-61.100112.4S37 A39 A40 K67S37-Q42 PolarHBondContact O-NE2 3.35Å; A39-Q42 PolarHBondContact O-N 3.11Å; A39-Q42 PolarHBondContact O-NE2 3.31Å; A40-Q42 VanDerWaalsContact C-N 3.3Å; A40-Q42 PolarHBondContact O-N 3.12Å; Q42-K67 WeakPolarHBondContact O-CE 3.22Å; Q42-K67 PolarHBondContact O-NZ 3.22Å
43R98.1Very high97.2Very high97 Ų9756.5 Ų56.537%0.36630%0.3SS..SBendtrans-134.7158.5-176.4-72-177.97384.96.6111.3F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.38Å; S41-R43 WeakPolarHBondContact O-CG 3.36Å; S41-R43 PolarHBondContact O-N 3.03Å; R43-D60 IonicContact CZ-OD1 3.82Å; R43-D60 VanDerWaalsContact CZ-OD1 3.23Å; R43-D60 IonicContact NH1-OD1 2.73Å; R43-D60 PolarHBondContact NH1-OD1 2.58Å; R43-D60 IonicContact NH2-OD1 3.42Å; R43-D60 PolarHBondContact NH2-OD1 2.79Å; R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.1Å
44M98.6Very high97.2Very high9 Ų957.2 Ų57.24%0.04430%0.303CS..  trans-70.5129.9165.7-172.4667900108.5V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; R34-M44 VanDerWaalsContact O-SD 3.4Å; F35-M44 HydrophobicContact CB-CE 4.26Å; F35-M44 HydrophobicContact CB-SD 4.01Å; M44-W59 HydrophobicContact CB-CE3 4.37Å; M44-W59 HydrophobicContact CG-CE3 4.33Å; M44-W59 HydrophobicContact CG-CZ3 4.09Å; M44-E62 HydrophobicContact CB-CB 4.04Å; M44-E62 HydrophobicContact CG-CB 4.07Å; M44-T63 PolarHBondContact N-OG1 2.97Å; M44-V66 HydrophobicContact CE-CB 3.75Å; M44-V66 HydrophobicContact CE-CG1 4.02Å; M44-V66 HydrophobicContact CE-CG2 3.83Å
45E98.4Very high97.1Very high61 Ų6155.4 Ų55.429%0.28531%0.307SS..EExtended strand (participates in β ladder)trans-116.5141.2-173.2-65177163.300111.2V33 R34 S41V33-E45 CarbonylContact C-O 3.56Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.47Å; R34-E45 PolarHBondContact N-O 2.99Å; R34-E45 PolarHBondContact O-N 3.32Å; S41-E45 VanDerWaalsContact CB-OE1 3.26Å; S41-E45 WeakPolarHBondContact CB-OE1 3.33Å; S41-E45 PolarHBondContact OG-OE1 3.4Å
46P98.4Very high97.1Very high51 Ų5160.1 Ų60.133%0.33134%0.338SS..EExtended strand (participates in β ladder)trans-67.8145.1173.429.9-35.2000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.65Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.3Å; P46-W59 HydrophobicContact CG-CZ2 4.4Å
47R98.4Very high97.1Very high139 Ų13967.9 Ų67.953%0.52537%0.374SS..  trans-1302.8174.7-56.6-63.4-75.4177.2-1.8113.1Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; F32-R47 PolarHBondContact O-N 2.76Å; R34-R47 HydrophobicContact CB-CG 3.74Å
48A97.5Very high97.1Very high6 Ų667.7 Ų67.75%0.0537%0.369CS..SBendtrans-140144.4174.300000110.7F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.12Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.42Å; A48-I51 VanDerWaalsContact O-CG2 3.24Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.29Å
49P97.1Very high97.2Very high101 Ų10165.2 Ų65.266%0.65635%0.354SS*.G310 helixtrans-59.2-36.7-175.9-26.134.6000113.9I51 E52P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 2.82Å; P49-E52 WeakPolarHBondContact O-CB 3.42Å; P49-E52 PolarHBondContact O-N 3.06Å; P49-E52 VanDerWaalsContact O-N 3.17Å
50W96.9Very high97.3Very high14 Ų1467.4 Ų67.45%0.05336%0.362CS..G310 helixtrans-72.1-13.4-175.654-103.8000114.4V27 F32 A48 Q53 Y170 G174 L178V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.49Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.11Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CH2 3.45Å; F32-W50 VanDerWaalsContact CG-CH2 3.45Å; F32-W50 HydrophobicContact CG-CZ2 4.09Å; F32-W50 HydrophobicContact CG-CZ3 4.22Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.06Å; A48-W50 PolarHBondContact O-N 3.42Å; W50-Q53 WeakPolarHBondContact O-CG 3.29Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 AromaticContact CZ3-CG 3.77Å; W50-Y170 HydrophobicContact CZ3-CG 3.77Å; W50-G174 VanDerWaalsContact CG-CA 3.47Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CG 4.49Å
51I98Very high97.5Very high0 Ų063.1 Ų63.10%033%0.328CS..G310 helixtrans-90.1-18.8173-160.473000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.35Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.25Å; V33-I51 HydrophobicContact CG1-CG1 4.43Å; P46-I51 HydrophobicContact CB-CG2 3.65Å; A48-I51 VanDerWaalsContact O-CG2 3.24Å; A48-I51 WeakPolarHBondContact O-CG2 3.32Å; A48-I51 PolarHBondContact O-N 3.29Å; P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 2.82Å; I51-Q53 PolarHBondContact O-N 3.28Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.06Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.36Å; I51-E54 PolarHBondContact O-N 2.91Å; I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.88Å; I51-W59 HydrophobicContact CG2-CZ2 4.22Å; I51-W59 WeakPolarHBondContact O-CZ2 3.34Å; I51-Y170 HydrophobicContact CD1-CD1 3.72Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å
52E96.8Very high97.7Very high127 Ų12761.5 Ų61.559%0.59332%0.315SS*.THydrogen-bonded Turntrans-63.7-21.8-178.2-64.6179.5-154.500113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P49-E52 WeakPolarHBondContact O-CB 3.42Å; P49-E52 PolarHBondContact O-N 3.06Å; P49-E52 VanDerWaalsContact O-N 3.17Å; E52-E54 PolarHBondContact O-N 2.98Å
53Q96.1Very high97.9Very high120 Ų12058.3 Ų58.356%0.56130%0.301SS*.THydrogen-bonded Turntrans-70.1-13.9174.371.3-17744.500114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.29Å; I51-Q53 PolarHBondContact O-N 3.28Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.48Å; Q53-N173 PolarHBondContact NE2-OD1 2.96Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.12Å
54E97.6Very high97.9Very high16 Ų1662.7 Ų62.78%0.07532%0.317CS..SBendtrans-65.9137.5176.7-67.8-65.1172.200111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.06Å; I51-E54 WeakPolarHBondContact O-CB 3.44Å; I51-E54 WeakPolarHBondContact O-CG 3.36Å; I51-E54 PolarHBondContact O-N 2.91Å; E52-E54 PolarHBondContact O-N 2.98Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 3.91Å; E54-Y58 HydrophobicContact CG-CD2 4.31Å; E54-Y58 HydrophobicContact CG-CE1 4.12Å; E54-Y58 HydrophobicContact CG-CE2 4.49Å; E54-Y58 HydrophobicContact CG-CG 4.02Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3.43Å; E54-R169 VanDerWaalsContact CD-NH2 3.32Å; E54-R169 IonicContact OE1-CZ 3.59Å; E54-R169 IonicContact OE1-NE 3.31Å; E54-R169 PolarHBondContact OE1-NE 3.09Å; E54-R169 IonicContact OE1-NH2 2.86Å; E54-R169 PolarHBondContact OE1-NH2 2.91Å; E54-R169 VanDerWaalsContact OE1-NH2 3.11Å; E54-R169 IonicContact OE2-CZ 2.58Å; E54-R169 IonicContact OE2-NE 2.81Å; E54-R169 IonicContact OE2-NH2 3.71Å; E54-R169 PolarHBondContact OE2-NH2 2.91Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å
55G97.6Very high97.9Very high35 Ų3566.8 Ų66.836%0.36134%0.335SS..  trans-73.8171-174.800000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 2.79Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 3.11Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.47Å
56P97.7Very high97.9Very high101 Ų10164.1 Ų64.166%0.65632%0.322SS*.Hα-helixtrans-55.4-35.7-179.5-26.735.2000114.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.31Å; P56-Y58 PolarHBondContact O-N 2.86Å; P56-W59 PolarHBondContact O-N 2.94Å; P56-D60 WeakPolarHBondContact O-CB 3.34Å; P56-D60 PolarHBondContact O-N 3.16Å
57E98Very high97.9Very high177 Ų17766.1 Ų66.183%0.82733%0.326SS*.Hα-helixtrans-61.5-37.9179.2-64-174.317500112.7G55 G61G55-E57 PolarHBondContact O-N 2.79Å; E57-G61 PolarHBondContact O-N 3.38Å
58Y98.2Very high97.8Very high21 Ų2162.1 Ų62.18%0.08232%0.323CS..Hα-helixtrans-61.8-53173.8172.2-94.1000110.1I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CD2 4.48Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 3.91Å; E54-Y58 HydrophobicContact CG-CD2 4.31Å; E54-Y58 HydrophobicContact CG-CE1 4.12Å; E54-Y58 HydrophobicContact CG-CE2 4.49Å; E54-Y58 HydrophobicContact CG-CG 4.02Å; G55-Y58 WeakPolarHBondContact O-CB 3.39Å; G55-Y58 PolarHBondContact O-N 3.11Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.31Å; P56-Y58 PolarHBondContact O-N 2.86Å; Y58-D60 PolarHBondContact O-N 2.87Å; Y58-G61 PolarHBondContact O-N 3.29Å; Y58-E62 HydrophobicContact CD1-CG 4.25Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.85Å; Y58-E62 HydrophobicContact CE2-CG 3.83Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.3Å; Y58-E62 PolarHBondContact O-N 2.91Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.48Å; Y58-W166 AromaticContact CD2-CZ3 3.84Å; Y58-W166 HydrophobicContact CD2-CZ3 3.84Å; Y58-W166 HydrophobicContact CE2-CE3 4.33Å; Y58-W166 AromaticContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CZ2 4.5Å; Y58-W166 AromaticContact CE2-CZ3 3.62Å; Y58-W166 HydrophobicContact CE2-CZ3 3.62Å; Y58-Y170 HydrophobicContact CE2-CE1 4.45Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.27Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.43Å
59W98.5Very high97.9Very high30 Ų3064.5 Ų64.511%0.11433%0.333CS..Hα-helixtrans-64.7-39-176.7-65.4113.1000113.2V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.02Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; M44-W59 HydrophobicContact CB-CE3 4.37Å; M44-W59 HydrophobicContact CG-CE3 4.33Å; M44-W59 HydrophobicContact CG-CZ3 4.09Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.3Å; P46-W59 HydrophobicContact CG-CZ2 4.4Å; I51-W59 HydrophobicContact CB-CH2 4.45Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.88Å; I51-W59 HydrophobicContact CG2-CZ2 4.22Å; I51-W59 WeakPolarHBondContact O-CZ2 3.34Å; E54-W59 HydrophobicContact CB-CZ2 4.44Å; E54-W59 PolarHBondContact O-NE1 3.43Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.47Å; P56-W59 PolarHBondContact O-N 2.94Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.98Å; W59-T63 PolarHBondContact O-OG1 3.36Å
60D98.4Very high97.9Very high74 Ų7461 Ų6140%0.39631%0.31SS..Hα-helixtrans-66.9-40.3174-76.9-24.6000111.6R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.82Å; R43-D60 VanDerWaalsContact CZ-OD1 3.23Å; R43-D60 IonicContact NH1-OD1 2.73Å; R43-D60 PolarHBondContact NH1-OD1 2.58Å; R43-D60 IonicContact NH2-OD1 3.42Å; R43-D60 PolarHBondContact NH2-OD1 2.79Å; P56-D60 WeakPolarHBondContact O-CB 3.34Å; P56-D60 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 2.87Å; D60-R64 WeakPolarHBondContact O-CB 3.46Å; D60-R64 PolarHBondContact O-N 3.09Å
61G98.3Very high97.9Very high20 Ų2065 Ų6521%0.20633%0.33CS..Hα-helixtrans-62.8-51.4175.600000112.7E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 3.38Å; Y58-G61 PolarHBondContact O-N 3.29Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-R64 PolarHBondContact O-N 3.05Å; G61-K65 WeakPolarHBondContact O-CE 3.36Å; G61-K65 WeakPolarHBondContact O-CG 3.34Å; G61-K65 PolarHBondContact O-N 3.2Å
62E98.4Very high97.9Very high18 Ų1868.4 Ų68.48%0.08435%0.351CS..Hα-helixtrans-62.4-41.8176.8-69.5-49.7115.800111.3M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.04Å; M44-E62 HydrophobicContact CG-CB 4.07Å; Y58-E62 HydrophobicContact CD1-CG 4.25Å; Y58-E62 HydrophobicContact CD2-CG 4.22Å; Y58-E62 HydrophobicContact CE1-CG 3.85Å; Y58-E62 HydrophobicContact CE2-CG 3.83Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.3Å; Y58-E62 PolarHBondContact O-N 2.91Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 3.44Å; E62-K65 PolarHBondContact O-N 3.5Å; E62-K65 WeakPolarHBondContact OE1-CE 3.27Å; E62-K65 IonicContact OE1-NZ 3.11Å; E62-K65 PolarHBondContact OE1-NZ 2.86Å; E62-V66 WeakPolarHBondContact O-CB 3.36Å; E62-V66 WeakPolarHBondContact O-CG1 3.43Å; E62-V66 PolarHBondContact O-N 2.94Å
63T98.6Very high97.9Very high8 Ų862.4 Ų62.45%0.04932%0.322CS..Hα-helixtrans-60.7-42.9175.6-64.80000111.9R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.38Å; R43-T63 HydrophobicContact CG-CG2 4.1Å; M44-T63 PolarHBondContact N-OG1 2.97Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.98Å; W59-T63 PolarHBondContact O-OG1 3.36Å; G61-T63 VanDerWaalsContact C-N 3.34Å; T63-V66 WeakPolarHBondContact O-CG1 3.38Å; T63-K67 HydrophobicContact CG2-CD 4.27Å; T63-K67 WeakPolarHBondContact O-CB 3.14Å; T63-K67 WeakPolarHBondContact O-CG 3.42Å; T63-K67 PolarHBondContact O-N 2.77Å; T63-K67 VanDerWaalsContact O-N 3.11Å
64R98.4Very high97.9Very high188 Ų18860.9 Ų60.971%0.70931%0.311SS*.Hα-helixtrans-65.3-45.7177.4-172.9-175.8-60.5148.34.1111.2D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.46Å; D60-R64 PolarHBondContact O-N 3.09Å; G61-R64 PolarHBondContact O-N 3.05Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 3.44Å; R64-K67 PolarHBondContact O-N 2.82Å; R64-A68 PolarHBondContact O-N 3.21Å
65K97.9Very high97.9Very high96 Ų9663.5 Ų63.542%0.41733%0.329SS..Hα-helixtrans-61.1-46.5178.8-77.2-179.5-106.21700111.7G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CE 3.36Å; G61-K65 WeakPolarHBondContact O-CG 3.34Å; G61-K65 PolarHBondContact O-N 3.2Å; E62-K65 PolarHBondContact O-N 3.5Å; E62-K65 WeakPolarHBondContact OE1-CE 3.27Å; E62-K65 IonicContact OE1-NZ 3.11Å; E62-K65 PolarHBondContact OE1-NZ 2.86Å; K65-K67 PolarHBondContact O-N 2.72Å; K65-A68 WeakPolarHBondContact O-CB 2.97Å; K65-A68 PolarHBondContact O-N 2.75Å; K65-H69 PolarHBondContact O-N 3.03Å; K65-H69 PolarHBondContact O-ND1 3.17Å
66V98.4Very high97.8Very high4 Ų463.9 Ų63.92%0.02432%0.322CS..Hα-helixtrans-68.6-33.5-178.774.60000112.3F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.76Å; A23-V66 HydrophobicContact CB-CG2 3.57Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.72Å; F35-V66 HydrophobicContact CD1-CG1 4.42Å; F35-V66 HydrophobicContact CD1-CG2 3.98Å; F35-V66 HydrophobicContact CD2-CG1 3.44Å; F35-V66 VanDerWaalsContact CD2-CG1 3.44Å; F35-V66 HydrophobicContact CD2-CG2 4.34Å; F35-V66 HydrophobicContact CE2-CG1 3.91Å; F35-V66 HydrophobicContact CG-CB 4.44Å; F35-V66 HydrophobicContact CG-CG1 3.73Å; F35-V66 HydrophobicContact CG-CG2 3.76Å; M44-V66 HydrophobicContact CE-CB 3.75Å; M44-V66 HydrophobicContact CE-CG1 4.02Å; M44-V66 HydrophobicContact CE-CG2 3.83Å; E62-V66 WeakPolarHBondContact O-CB 3.36Å; E62-V66 WeakPolarHBondContact O-CG1 3.43Å; E62-V66 PolarHBondContact O-N 2.94Å; T63-V66 WeakPolarHBondContact O-CG1 3.38Å; V66-H69 PolarHBondContact O-N 2.83Å; V66-S70 PolarHBondContact O-N 3.42Å
67K98.1Very high97.8Very high94 Ų9459.4 Ų59.441%0.40929%0.293SS..Hα-helixtrans-65.5-38.8171.3-76-178.4178.31780112.5F35 Q42 T63 R64 K65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.32Å; Q42-K67 WeakPolarHBondContact O-CE 3.22Å; Q42-K67 PolarHBondContact O-NZ 3.22Å; T63-K67 HydrophobicContact CG2-CD 4.27Å; T63-K67 WeakPolarHBondContact O-CB 3.14Å; T63-K67 WeakPolarHBondContact O-CG 3.42Å; T63-K67 PolarHBondContact O-N 2.77Å; T63-K67 VanDerWaalsContact O-N 3.11Å; R64-K67 PolarHBondContact O-N 2.82Å; K65-K67 PolarHBondContact O-N 2.72Å; K67-S70 WeakPolarHBondContact O-CB 3.35Å; K67-S70 PolarHBondContact O-N 2.77Å; K67-Q71 PolarHBondContact O-N 2.95Å
68A98.1Very high97.6Very high55 Ų5552.4 Ų52.446%0.45527%0.269SS..Hα-helixtrans-62.8-43.3172.700000111.4R64 K65 S70 Q71 T72R64-A68 PolarHBondContact O-N 3.21Å; K65-A68 WeakPolarHBondContact O-CB 2.97Å; K65-A68 PolarHBondContact O-N 2.75Å; A68-S70 PolarHBondContact O-N 3.21Å; A68-Q71 PolarHBondContact O-N 2.7Å; A68-T72 PolarHBondContact O-N 2.67Å; A68-T72 PolarHBondContact O-OG1 3.21Å
69H97.9Very high97.5Very high56 Ų5653.9 Ų53.926%0.25928%0.28SS..Hα-helixtrans-61.1-42.7174.5-75.579.3000112.3F21 K65 V66 Q71 T72 H73F21-H69 HydrophobicContact CZ-CB 3.92Å; K65-H69 PolarHBondContact O-N 3.03Å; K65-H69 PolarHBondContact O-ND1 3.17Å; V66-H69 PolarHBondContact O-N 2.83Å; H69-Q71 VanDerWaalsContact C-N 3.29Å; H69-Q71 PolarHBondContact O-N 2.82Å; H69-T72 PolarHBondContact O-N 2.87Å; H69-H73 PolarHBondContact O-N 3.43Å; H69-H73 PolarHBondContact O-ND1 3.17Å
70S97.9Very high97.5Very high26 Ų2653 Ų5318%0.18228%0.277CS..Hα-helixtrans-56.9-43.5175-174.50000111.7F21 V66 K67 A68 H73 R74F21-S70 WeakPolarHBondContact CB-OG 3.21Å; F21-S70 WeakPolarHBondContact CG-OG 3.48Å; V66-S70 PolarHBondContact O-N 3.42Å; K67-S70 WeakPolarHBondContact O-CB 3.35Å; K67-S70 PolarHBondContact O-N 2.77Å; A68-S70 PolarHBondContact O-N 3.21Å; S70-H73 PolarHBondContact O-N 3.39Å; S70-R74 PolarHBondContact O-N 2.86Å
71Q97.4Very high97.3Very high99 Ų9952.5 Ų52.546%0.46327%0.27SS..Hα-helixtrans-67.7-41.9178.3179.365-0.800112.2K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 2.95Å; A68-Q71 PolarHBondContact O-N 2.7Å; H69-Q71 VanDerWaalsContact C-N 3.29Å; H69-Q71 PolarHBondContact O-N 2.82Å; Q71-R74 WeakPolarHBondContact O-CB 3.15Å; Q71-R74 PolarHBondContact O-N 3.48Å; Q71-V75 PolarHBondContact O-N 3.29Å
72T97.4Very high97.1Very high72 Ų7254.1 Ų54.144%0.44229%0.286SS..Hα-helixtrans-59.1-48.7174.6-58.70000110.7A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 2.67Å; A68-T72 PolarHBondContact O-OG1 3.21Å; H69-T72 PolarHBondContact O-N 2.87Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 2.6Å; T72-V75 WeakPolarHBondContact O-CA 3.22Å; T72-V75 WeakPolarHBondContact O-CB 3.45Å; T72-V75 PolarHBondContact O-N 3.16Å; T72-D76 VanDerWaalsContact O-CG 3.26Å; T72-D76 PolarHBondContact O-N 3.43Å
73H97.3Very high97.1Very high0 Ų056.6 Ų56.60%030%0.295CS..Hα-helixtrans-64.2-31.6180-75.365000112.9F21 H69 S70 V75 D76 L77 S96F21-H73 HydrophobicContact CD2-CB 4.13Å; F21-H73 HydrophobicContact CE2-CB 3.96Å; F21-H73 AromaticContact CE2-CD2 3.95Å; F21-H73 AromaticContact CE2-CG 3.64Å; F21-H73 AromaticContact CE2-ND1 3.78Å; H69-H73 PolarHBondContact O-N 3.43Å; H69-H73 PolarHBondContact O-ND1 3.17Å; S70-H73 PolarHBondContact O-N 3.39Å; H73-V75 VanDerWaalsContact C-N 3.35Å; H73-D76 PolarHBondContact O-N 3.1Å; H73-L77 WeakPolarHBondContact O-CG 3.14Å; H73-L77 PolarHBondContact O-N 2.86Å; H73-S96 PolarHBondContact CE1-OG 2.94Å; H73-S96 PolarHBondContact NE2-OG 2.87Å
74R96.4Very high97Very high88 Ų8859.6 Ų59.633%0.33231%0.306SS..Hα-helixtrans-62.2-42.7172.3-174.1-172.372.481.911.2111.4E18 P19 S70 Q71 T72E18-R74 WeakPolarHBondContact OE2-CD 3.47Å; P19-R74 HydrophobicContact CG-CB 4.04Å; P19-R74 HydrophobicContact CG-CG 3.82Å; S70-R74 PolarHBondContact O-N 2.86Å; Q71-R74 WeakPolarHBondContact O-CB 3.15Å; Q71-R74 PolarHBondContact O-N 3.48Å; T72-R74 VanDerWaalsContact C-N 3.27Å; T72-R74 PolarHBondContact O-N 2.6Å
75V96.5Very high96.9Very high72 Ų7258 Ų5844%0.43631%0.312SS..Hα-helixtrans-68.7-39.7175.6175.40000111Q71 T72 H73 L77 G78 T79Q71-V75 PolarHBondContact O-N 3.29Å; T72-V75 WeakPolarHBondContact O-CA 3.22Å; T72-V75 WeakPolarHBondContact O-CB 3.45Å; T72-V75 PolarHBondContact O-N 3.16Å; H73-V75 VanDerWaalsContact C-N 3.35Å; V75-L77 PolarHBondContact O-N 3.48Å; V75-G78 PolarHBondContact O-N 2.81Å; V75-G78 VanDerWaalsContact O-N 3.15Å; V75-T79 PolarHBondContact O-N 2.89Å; V75-T79 PolarHBondContact O-OG1 3.41Å
76D96.8Very high96.7Very high42 Ų4256.3 Ų56.323%0.22531%0.306CS..Hα-helixtrans-62.9-41.4178.6-65.3-24.9000111.7T72 H73 G78 T79 L80T72-D76 VanDerWaalsContact O-CG 3.26Å; T72-D76 PolarHBondContact O-N 3.43Å; H73-D76 PolarHBondContact O-N 3.1Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.31Å; D76-T79 PolarHBondContact O-N 3.29Å; D76-T79 VanDerWaalsContact O-N 3.14Å; D76-L80 HydrophobicContact CB-CD1 4.42Å; D76-L80 WeakPolarHBondContact O-CB 3.5Å; D76-L80 VanDerWaalsContact O-CG 3.3Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.18Å
77L96.6Very high96.3Very high7 Ų759.9 Ų59.94%0.03733%0.33CS..Hα-helixtrans-55.4-40.4173.5-82.1165.6000112.4S10 P19 H73 V75 R81 H92 V94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.29Å; S10-L77 WeakPolarHBondContact OG-CD1 3.42Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.96Å; H73-L77 WeakPolarHBondContact O-CG 3.14Å; H73-L77 PolarHBondContact O-N 2.86Å; V75-L77 PolarHBondContact O-N 3.48Å; L77-R81 WeakPolarHBondContact O-CB 3.26Å; L77-R81 PolarHBondContact O-N 3.03Å; L77-H92 HydrophobicContact CD2-CB 4.04Å; L77-H92 WeakPolarHBondContact CD2-O 3.02Å; L77-V94 HydrophobicContact CD2-CB 4.41Å; L77-V94 HydrophobicContact CD2-CG2 3.68Å; L77-V94 HydrophobicContact CG-CB 4.47Å; L77-V94 HydrophobicContact CG-CG2 3.82Å; L77-Y117 HydrophobicContact CD2-CE2 4.45Å
78G94.5Very high95.7Very high31 Ų3159.3 Ų59.332%0.3233%0.329SS..Hα-helixtrans-70.4-42.7175.700000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 2.81Å; V75-G78 VanDerWaalsContact O-N 3.15Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.31Å; G78-G82 PolarHBondContact O-N 3.34Å
79T96.2Very high95Very high51 Ų5160.6 Ų60.631%0.31334%0.34SS..Hα-helixtrans-64.8-47.8-179.7-58.90000111.6V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 2.89Å; V75-T79 PolarHBondContact O-OG1 3.41Å; D76-T79 PolarHBondContact O-N 3.29Å; D76-T79 VanDerWaalsContact O-N 3.14Å; T79-G82 WeakPolarHBondContact O-CA 3.15Å; T79-G82 PolarHBondContact O-N 2.86Å; T79-G82 VanDerWaalsContact O-N 3.15Å; T79-Y83 HydrophobicContact CG2-CD1 4.31Å; T79-Y83 HydrophobicContact CG2-CD2 4.28Å; T79-Y83 HydrophobicContact CG2-CE1 3.75Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 PolarHBondContact O-N 3.16Å
80L97.1Very high94.5Very high11 Ų1159.2 Ų59.26%0.05834%0.341CS..Hα-helixtrans-63.8-43.8179.4-70.6162.9000110.9D76 G82 Y83 Y84 V94 Y117 Y122D76-L80 HydrophobicContact CB-CD1 4.42Å; D76-L80 WeakPolarHBondContact O-CB 3.5Å; D76-L80 VanDerWaalsContact O-CG 3.3Å; D76-L80 WeakPolarHBondContact O-CG 3.41Å; D76-L80 PolarHBondContact O-N 3.18Å; L80-G82 PolarHBondContact O-N 2.91Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 2.89Å; L80-Y84 HydrophobicContact CD2-CE2 4.05Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 2.86Å; L80-V94 HydrophobicContact CD1-CG2 3.46Å; L80-V94 VanDerWaalsContact CD1-CG2 3.46Å; L80-Y117 HydrophobicContact CB-CD1 4.25Å; L80-Y117 HydrophobicContact CB-CD2 4.09Å; L80-Y117 HydrophobicContact CB-CE1 3.92Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.32Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.97Å; L80-Y117 HydrophobicContact CD1-CG 4Å; L80-Y117 HydrophobicContact CG-CD2 4.37Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.04Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.45Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.45Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å
81R94.9Very high94.3Very high65 Ų6561 Ų6125%0.24535%0.353CS..Hα-helixtrans-53.2-42173.6-171.9176.668.9-11415111.8L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.26Å; L77-R81 PolarHBondContact O-N 3.03Å; R81-N85 PolarHBondContact O-N 3.05Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 VanDerWaalsContact CG-O 3.26Å; R81-Q86 WeakPolarHBondContact CG-O 3.29Å; R81-Q86 PolarHBondContact O-N 2.74Å; R81-E88 IonicContact CZ-OE1 3.53Å; R81-E88 IonicContact NH2-OE1 3.9Å; R81-E88 PolarHBondContact NH2-OE1 2.65Å
82G95.3Very high94.3Very high54 Ų5457 Ų5756%0.55734%0.335SS*.Hα-helixtrans-65.5-46.5174.600000113.4G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.34Å; T79-G82 WeakPolarHBondContact O-CA 3.15Å; T79-G82 PolarHBondContact O-N 2.86Å; T79-G82 VanDerWaalsContact O-N 3.15Å; L80-G82 PolarHBondContact O-N 2.91Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 2.04Å; G82-N85 PolarHBondContact O-N 3.5Å; G82-N85 VanDerWaalsContact O-N 3.12Å
83Y97.3Very high94.3Very high70 Ų7055.2 Ų55.228%0.27532%0.323SS..Hα-helixtrans-60.6-35.8178.9-68.9-7.7000113.1T79 L80 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.31Å; T79-Y83 HydrophobicContact CG2-CD2 4.28Å; T79-Y83 HydrophobicContact CG2-CE1 3.75Å; T79-Y83 HydrophobicContact CG2-CE2 3.72Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 PolarHBondContact O-N 3.16Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 2.89Å; Y83-T141 HydrophobicContact CE1-CG2 4.23Å; Y83-T141 HydrophobicContact CE2-CG2 4.24Å; Y83-K145 PolarHBondContact OH-NZ 3.31Å
84Y96.9Very high94.4Very high70 Ų7055.2 Ų55.228%0.27532%0.324SS..THydrogen-bonded Turntrans-92.85.1178-67.7-77.7000113.8L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.05Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 2.86Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 2.04Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.18Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.28Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 PolarHBondContact OH-OD1 3.02Å; Y84-D136 PolarHBondContact OH-OD2 3.39Å; Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 4Å
85N95.5Very high94.5Very high155 Ų15554.7 Ų54.783%0.82933%0.325SS*.THydrogen-bonded Turntrans50.942.6-178.4-166.634.6000113.2R81 G82R81-N85 PolarHBondContact O-N 3.05Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.5Å; G82-N85 VanDerWaalsContact O-N 3.12Å
86Q93.9Very high94.6Very high61 Ų6151.6 Ų51.629%0.28531%0.307SS..  trans-91.8148.4-175.9-73.3167.9-3100111.8R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.77Å; R81-Q86 VanDerWaalsContact CG-O 3.26Å; R81-Q86 WeakPolarHBondContact CG-O 3.29Å; R81-Q86 PolarHBondContact O-N 2.74Å; Y84-Q86 PolarHBondContact O-N 2.97Å; Q86-H92 PolarHBondContact NE2-CE1 2.96Å; Q86-H92 PolarHBondContact OE1-CE1 3.18Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å
87S90.5Very high94.7Very high78 Ų7850.6 Ų50.655%0.54530%0.301SS..  trans-74.6159177.880.30000112.7A89S87-A89 PolarHBondContact O-N 2.87Å; S87-A89 PolarHBondContact OG-N 2.88Å
88E85.1Confident94.8Very high83 Ų8351.8 Ų51.839%0.38831%0.305SS..THydrogen-bonded Turntrans-77-4.5175.8-57.9-166.2146.800114.4R16 R81 G90R16-E88 IonicContact CZ-OE2 2.77Å; R16-E88 IonicContact NE-OE1 3Å; R16-E88 IonicContact NE-OE2 3.97Å; R16-E88 PolarHBondContact NE-OE2 2.85Å; R16-E88 IonicContact NH2-OE1 3.92Å; R16-E88 IonicContact NH2-OE2 3.59Å; R16-E88 PolarHBondContact NH2-OE2 3.38Å; R81-E88 IonicContact CZ-OE1 3.53Å; R81-E88 IonicContact NH2-OE1 3.9Å; R81-E88 PolarHBondContact NH2-OE1 2.65Å; E88-G90 VanDerWaalsContact C-N 3.32Å
89A84.6Confident95Very high81 Ų8150.3 Ų50.367%0.66929%0.29SS*.THydrogen-bonded Turntrans-76.1-22.9-17900000112.6S87S87-A89 PolarHBondContact O-N 2.87Å; S87-A89 PolarHBondContact OG-N 2.88Å
90G87.5Confident95.1Very high28 Ų2847.9 Ų47.929%0.28928%0.275SS..SBendtrans-81.4152.6-177.800000113.9E88E88-G90 VanDerWaalsContact C-N 3.32Å
91S93.6Very high95.2Very high62 Ų6248.6 Ų48.643%0.43428%0.279SS..  trans-90.5133.1161.9-178.20000108.5S12S12-S91 WeakPolarHBondContact O-CB 3.15Å; S12-S91 PolarHBondContact O-OG 2.83Å
92H96.1Very high95.4Very high16 Ų1645.5 Ų45.57%0.07427%0.267CS..  trans-127151.1-178-64.6-73.9000110.1V11 S12 L77 Q86 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.45Å; S12-H92 PolarHBondContact N-O 3.43Å; S12-H92 PolarHBondContact OG-N 2.85Å; S12-H92 PolarHBondContact OG-O 3.01Å; L77-H92 HydrophobicContact CD2-CB 4.04Å; L77-H92 WeakPolarHBondContact CD2-O 3.02Å; Q86-H92 PolarHBondContact NE2-CE1 2.96Å; Q86-H92 PolarHBondContact OE1-CE1 3.18Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 VanDerWaalsContact CG-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 3.47Å; H92-D118 WeakPolarHBondContact CA-OD1 3.11Å; H92-D118 IonicContact CE1-OD2 3Å; H92-D118 IonicContact CG-OD1 3.18Å; H92-D118 IonicContact CG-OD2 3.33Å; H92-D118 IonicContact ND1-OD1 3.36Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å
93T98.1Very high95.5Very high34 Ų3443.5 Ų43.521%0.20925%0.247CC..EExtended strand (participates in β ladder)trans-126.1125.2-176.6-57.60000110.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.94Å; S10-T93 WeakPolarHBondContact O-CA 3.24Å; V11-T93 HydrophobicContact CG2-CG2 4.14Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.22Å; T93-D118 PolarHBondContact N-OD1 3.18Å; T93-D118 PolarHBondContact O-N 2.85Å
94V98.6Very high95.4Very high1 Ų145.4 Ų45.41%0.00627%0.27CS..EExtended strand (participates in β ladder)trans-104.5127.6165.5176.10000108T9 S10 L77 L80 Y115 Y117T9-V94 WeakPolarHBondContact CA-O 3.05Å; S10-V94 PolarHBondContact N-O 2.79Å; S10-V94 PolarHBondContact O-N 2.83Å; L77-V94 HydrophobicContact CD2-CB 4.41Å; L77-V94 HydrophobicContact CD2-CG2 3.68Å; L77-V94 HydrophobicContact CG-CB 4.47Å; L77-V94 HydrophobicContact CG-CG2 3.82Å; L80-V94 HydrophobicContact CD1-CG2 3.46Å; L80-V94 VanDerWaalsContact CD1-CG2 3.46Å; V94-Y115 HydrophobicContact CG1-CD1 4.18Å; V94-Y117 HydrophobicContact CG2-CD2 3.74Å; V94-Y117 HydrophobicContact CG2-CE2 4.02Å
95Q98.7Very high95.3Very high77 Ų7746.5 Ų46.536%0.3628%0.281SS..EExtended strand (participates in β ladder)trans-118.9143.1171.7-62.2175.7-80.400109.2F8 T9 T93 Y115 A116F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.05Å; T9-Q95 HydrophobicContact CG2-CG 4.11Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.85Å
96S98.6Very high95.3Very high7 Ų741.9 Ų41.95%0.04925%0.252CS..EExtended strand (participates in β ladder)trans-135.7149167.563.90000110.7F8 H73 Q114F8-S96 WeakPolarHBondContact CB-OG 3.45Å; F8-S96 WeakPolarHBondContact CD2-OG 3.26Å; F8-S96 PolarHBondContact N-O 3.49Å; F8-S96 PolarHBondContact O-N 3.02Å; H73-S96 PolarHBondContact CE1-OG 2.94Å; H73-S96 PolarHBondContact NE2-OG 2.87Å; S96-Q114 CarbonylContact C-O 3.51Å; S96-Q114 VanDerWaalsContact CA-O 3.23Å; S96-Q114 WeakPolarHBondContact CA-O 3.32Å
97M98.6Very high95.4Very high20 Ų2047.1 Ų47.110%0.09927%0.269CS..EExtended strand (participates in β ladder)trans-136.4131.2174.9-178.6-80.3-68.300108.7R5 Y6 F7 Y112 H113 Q114R5-M97 PolarHBondContact NH1-SD 2.85Å; R5-M97 VanDerWaalsContact NH1-SD 3.43Å; Y6-M97 VanDerWaalsContact O-CA 3.29Å; Y6-M97 WeakPolarHBondContact O-CA 3.41Å; F7-M97 HydrophobicContact CD1-CB 4.01Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.28Å; F7-M97 HydrophobicContact CE1-CG 3.49Å; F7-M97 VanDerWaalsContact CE1-CG 3.49Å; F7-M97 HydrophobicContact CG-CG 4.36Å; F7-M97 HydrophobicContact CZ-CG 4.14Å; M97-Y112 HydrophobicContact CE-CD1 4.46Å; M97-Y112 HydrophobicContact CE-CG 4.46Å; M97-H113 CarbonylContact O-C 3.56Å; M97-H113 WeakPolarHBondContact O-CA 3.47Å; M97-Q114 HydrophobicContact CB-CG 4.15Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 PolarHBondContact N-O 3.32Å; M97-Q114 PolarHBondContact O-N 3.36Å
98Y98.6Very high95.8Very high32 Ų3246.6 Ų46.613%0.12526%0.257CS..EExtended strand (participates in β ladder)trans-139.7159.3169.468.4-106.9000111.1Y6 F8 Y112 Y158Y6-Y98 HydrophobicContact CD2-CD2 4.4Å; Y6-Y98 AromaticContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CD2-CE2 3.6Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 PolarHBondContact N-O 3.42Å; Y6-Y98 PolarHBondContact O-N 3.47Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å; F8-Y98 HydrophobicContact CD2-CD1 4.38Å; F8-Y98 HydrophobicContact CD2-CE1 4.13Å; F8-Y98 AromaticContact CE2-CD1 3.6Å; F8-Y98 HydrophobicContact CE2-CD1 3.6Å; F8-Y98 AromaticContact CE2-CE1 3.07Å; F8-Y98 HydrophobicContact CE2-CE1 3.07Å; F8-Y98 AromaticContact CE2-CZ 3.71Å; F8-Y98 HydrophobicContact CZ-CD1 4.41Å; F8-Y98 AromaticContact CZ-CE1 3.47Å; F8-Y98 HydrophobicContact CZ-CE1 3.47Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.47Å; F8-Y98 AromaticContact CZ-CZ 3.71Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.44Å; Y98-Y112 WeakPolarHBondContact CA-O 3.37Å; Y98-Y112 VanDerWaalsContact CB-O 3.27Å; Y98-Y112 WeakPolarHBondContact CB-O 3.34Å; Y98-Y158 AromaticContact CD2-CE1 3.92Å; Y98-Y158 HydrophobicContact CD2-CE1 3.92Å; Y98-Y158 AromaticContact CE2-CE1 3.88Å; Y98-Y158 HydrophobicContact CE2-CE1 3.88Å
99G98.8Very high96.5Very high0 Ų047.9 Ų47.90%027%0.266CS..EExtended strand (participates in β ladder)trans162.7-178178.900000113.1M4 Y112 L159M4-G99 CarbonylContact O-C 3.45Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; G99-Y112 PolarHBondContact N-O 3.11Å; G99-Y112 WeakPolarHBondContact O-CD2 3.35Å; G99-Y112 PolarHBondContact O-N 2.84Å; G99-L159 VanDerWaalsContact O-CD2 3.24Å; G99-L159 WeakPolarHBondContact O-CD2 3.47Å
100C98.9Very high97.1Very high0 Ų048.7 Ų48.70%025%0.252CS..EExtended strand (participates in β ladder)trans-135.9151-176.554.70000110.9S3 M4 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.47Å; M4-C100 PolarHBondContact N-O 3.41Å; M4-C100 PolarHBondContact O-N 3.3Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 VanDerWaalsContact CA-O 3.26Å; C100-R110 WeakPolarHBondContact CA-O 3.29Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.05Å; C100-C163 WeakPolarHBondContact SG-CB 3.34Å; C100-C163 PolarHBondContact SG-O 2.87Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.5Å; C100-V164 HydrophobicContact CB-CG2 4.49Å
101D98.8Very high97.7Very high26 Ų2647.5 Ų47.514%0.13924%0.24CC..EExtended strand (participates in β ladder)trans-110.9145.8170.1-55.8-20.1000108.9H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.52Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.49Å; R5-D101 IonicContact CZ-OD1 3.88Å; R5-D101 IonicContact NE-OD1 3.99Å; R5-D101 PolarHBondContact NE-OD1 3.3Å; R5-D101 IonicContact NH2-OD1 3.6Å; R5-D101 PolarHBondContact NH2-OD1 2.98Å; R5-D101 IonicContact NH2-OD2 2.83Å; R5-D101 PolarHBondContact NH2-OD2 2.93Å; D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 WeakPolarHBondContact O-CB 3.32Å; D101-L109 PolarHBondContact O-N 3.42Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 3.36Å; D101-R110 PolarHBondContact O-N 2.85Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.47Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 3.25Å
102V98.7Very high97.9Very high0 Ų046.1 Ų46.10%023%0.225CC..EExtended strand (participates in β ladder)trans-122.9146.7173-62.50000111.8S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.24Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å; H2-V102 HydrophobicContact CB-CG2 3.9Å; H2-V102 PolarHBondContact N-O 3.43Å; H2-V102 PolarHBondContact O-N 3.38Å; V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.38Å
103G97.9Very high98Very high13 Ų1346.1 Ų46.113%0.13423%0.225CC..  trans-65.2177.5173.900000113D105 W106 R107G103-D105 PolarHBondContact O-N 3.29Å; G103-W106 WeakPolarHBondContact O-CA 3.43Å; G103-W106 PolarHBondContact O-N 2.96Å; G103-R107 PolarHBondContact N-O 2.58Å
104S95.3Very high98.1Very high110 Ų11048 Ų4877%0.76923%0.232SC*.THydrogen-bonded Turntrans-62.8-22.3171.450.20000113
105D95.1Very high98.1Very high92 Ų9249.3 Ų49.349%0.49224%0.237SC..THydrogen-bonded Turntrans-86.68172.767.6-17.2000113.2G103 R107G103-D105 PolarHBondContact O-N 3.29Å; D105-R107 PolarHBondContact O-N 2.95Å; D105-R107 VanDerWaalsContact O-N 3.09Å; D105-R107 PolarHBondContact OD1-N 3.03Å; D105-R107 WeakPolarHBondContact OD2-CD 3.14Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-NE 3.33Å
106W94.6Very high98.1Very high58 Ų5846.5 Ų46.522%0.2223%0.226CC..  trans58.718.5-178.9-62.67.8000114G103 R168 L171 E172G103-W106 WeakPolarHBondContact O-CA 3.43Å; G103-W106 PolarHBondContact O-N 2.96Å; W106-R168 HydrophobicContact CB-CG 4.39Å; W106-R168 HydrophobicContact CE3-CB 4.36Å; W106-R168 HydrophobicContact CE3-CG 3.93Å; W106-R168 VanDerWaalsContact O-CZ 3.27Å; W106-R168 PolarHBondContact O-NE 3.09Å; W106-R168 PolarHBondContact O-NH2 2.93Å; W106-L171 HydrophobicContact CH2-CB 4.36Å; W106-L171 HydrophobicContact CZ2-CB 4.44Å; W106-E172 HydrophobicContact CH2-CG 4.16Å; W106-E172 WeakPolarHBondContact CH2-OE1 3.25Å; W106-E172 HydrophobicContact CZ3-CG 4.08Å; W106-E172 VanDerWaalsContact CZ3-OE1 3.25Å; W106-E172 WeakPolarHBondContact CZ3-OE1 3.34Å
107R97.8Very high98.1Very high171 Ų17146.6 Ų46.665%0.64523%0.226SC*.  trans-85.4151.8172.5-64.5-170.8-179.2177.7-1.8110.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.57Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.37Å; G103-R107 PolarHBondContact N-O 2.58Å; D105-R107 PolarHBondContact O-N 2.95Å; D105-R107 VanDerWaalsContact O-N 3.09Å; D105-R107 PolarHBondContact OD1-N 3.03Å; D105-R107 WeakPolarHBondContact OD2-CD 3.14Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-NE 3.33Å; R107-L109 PolarHBondContact O-N 2.91Å
108F98.7Very high98Very high68 Ų6848.7 Ų48.730%0.29824%0.237SC..EExtended strand (participates in β ladder)trans-50.2128.2174.9175.4-99.7000110.5R110 L129 L159 E160 V164F108-R110 WeakPolarHBondContact CE2-O 3.45Å; F108-R110 VanDerWaalsContact CZ-C 3.4Å; F108-L129 HydrophobicContact CE1-CD1 4.37Å; F108-L129 HydrophobicContact CE2-CD1 4.38Å; F108-L129 HydrophobicContact CZ-CD1 3.67Å; F108-L159 WeakPolarHBondContact CD2-O 3.45Å; F108-E160 HydrophobicContact CD1-CG 4.16Å; F108-E160 HydrophobicContact CD2-CG 4.39Å; F108-E160 HydrophobicContact CE1-CG 3.99Å; F108-E160 HydrophobicContact CE2-CG 4.22Å; F108-E160 HydrophobicContact CG-CG 4.36Å; F108-E160 HydrophobicContact CZ-CG 4.03Å; F108-V164 HydrophobicContact CB-CG2 4.02Å; F108-V164 HydrophobicContact CD2-CG2 3.95Å; F108-V164 HydrophobicContact CG-CG2 4.49Å
109L98.4Very high98Very high109 Ų10950 Ų5057%0.57126%0.26SS*.EExtended strand (participates in β ladder)trans-114.1-47.8177-178.159.9000111D101 R107D101-L109 HydrophobicContact CB-CB 4.47Å; D101-L109 WeakPolarHBondContact O-CB 3.32Å; D101-L109 PolarHBondContact O-N 3.42Å; R107-L109 PolarHBondContact O-N 2.91Å
110R98.5Very high98Very high98 Ų9857.8 Ų57.837%0.3729%0.294SS..EExtended strand (participates in β ladder)trans-155.4147.2-176.1-168.3161.7169.1-174.17.5111.8C100 D101 F108 Y112C100-R110 CarbonylContact C-O 3.57Å; C100-R110 VanDerWaalsContact CA-O 3.26Å; C100-R110 WeakPolarHBondContact CA-O 3.29Å; D101-R110 HydrophobicContact CB-CB 4.37Å; D101-R110 PolarHBondContact N-O 3.36Å; D101-R110 PolarHBondContact O-N 2.85Å; F108-R110 WeakPolarHBondContact CE2-O 3.45Å; F108-R110 VanDerWaalsContact CZ-C 3.4Å; R110-Y112 HydrophobicContact CB-CE2 3.96Å; R110-Y112 VanDerWaalsContact CD-OH 3.22Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CD2 4.49Å; R110-Y112 HydrophobicContact CG-CE1 4.24Å; R110-Y112 HydrophobicContact CG-CE2 3.69Å; R110-Y112 PolarHBondContact NE-OH 3.46Å
111G98.7Very high98Very high4 Ų463.9 Ų63.94%0.04133%0.327CS..EExtended strand (participates in β ladder)trans-119.7152.617500000111.3
112Y98.8Very high98Very high33 Ų3363 Ų6313%0.12932%0.322CS..EExtended strand (participates in β ladder)trans-137.7139.6-177.7-54.9-98.6000109.7R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH1-CD2 3.32Å; R5-Y112 PolarHBondContact NH2-OH 2.83Å; M97-Y112 HydrophobicContact CE-CD1 4.46Å; M97-Y112 HydrophobicContact CE-CG 4.46Å; Y98-Y112 WeakPolarHBondContact CA-O 3.37Å; Y98-Y112 VanDerWaalsContact CB-O 3.27Å; Y98-Y112 WeakPolarHBondContact CB-O 3.34Å; G99-Y112 PolarHBondContact N-O 3.11Å; G99-Y112 WeakPolarHBondContact O-CD2 3.35Å; G99-Y112 PolarHBondContact O-N 2.84Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.47Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.28Å; D101-Y112 PolarHBondContact OD2-OH 3.25Å; R110-Y112 HydrophobicContact CB-CE2 3.96Å; R110-Y112 VanDerWaalsContact CD-OH 3.22Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CD2 4.49Å; R110-Y112 HydrophobicContact CG-CE1 4.24Å; R110-Y112 HydrophobicContact CG-CE2 3.69Å; R110-Y112 PolarHBondContact NE-OH 3.46Å
113H98.8Very high98Very high15 Ų1563.2 Ų63.27%0.06932%0.323CS..EExtended strand (participates in β ladder)trans-157.7109.1168-180-83.6000108.6M97 Y115 L125 W132 W146 L155M97-H113 CarbonylContact O-C 3.56Å; M97-H113 WeakPolarHBondContact O-CA 3.47Å; H113-Y115 AromaticContact CE1-CD2 3.98Å; H113-Y115 AromaticContact CE1-CE2 3.31Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.43Å; H113-Y115 AromaticContact NE2-CE2 3.67Å; H113-L125 HydrophobicContact CB-CB 4.06Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.26Å; H113-L125 PolarHBondContact O-N 3.4Å; H113-W132 AromaticContact CE1-CH2 3.99Å; H113-W132 AromaticContact ND1-CH2 3.6Å; H113-W132 AromaticContact ND1-CZ3 3.68Å; H113-W146 AromaticContact CE1-CH2 3.96Å; H113-W146 AromaticContact CE1-CZ3 3.96Å; H113-L155 HydrophobicContact CB-CD1 4.33Å
114Q98.6Very high98Very high75 Ų7564 Ų6435%0.3533%0.328SS..EExtended strand (participates in β ladder)trans-144.2150.8-172.664.6-170.453.700112S96 M97 I123 A124S96-Q114 CarbonylContact C-O 3.51Å; S96-Q114 VanDerWaalsContact CA-O 3.23Å; S96-Q114 WeakPolarHBondContact CA-O 3.32Å; M97-Q114 HydrophobicContact CB-CG 4.15Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 PolarHBondContact N-O 3.32Å; M97-Q114 PolarHBondContact O-N 3.36Å; Q114-I123 CarbonylContact C-O 3.52Å; Q114-I123 WeakPolarHBondContact CA-O 3.27Å; Q114-A124 HydrophobicContact CB-CB 3.83Å
115Y98.8Very high98.2Very high28 Ų2859.5 Ų59.511%0.1130%0.295CS..EExtended strand (participates in β ladder)trans-124.7145.6179.2-77.8-114.5000110V94 Q95 H113 Y122 I123 W146V94-Y115 HydrophobicContact CG1-CD1 4.18Å; Q95-Y115 CarbonylContact O-C 3.56Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.42Å; H113-Y115 AromaticContact CE1-CD2 3.98Å; H113-Y115 AromaticContact CE1-CE2 3.31Å; H113-Y115 WeakPolarHBondContact CE1-CE2 3.43Å; H113-Y115 AromaticContact NE2-CE2 3.67Å; Y115-Y122 WeakPolarHBondContact O-CB 3.44Å; Y115-Y122 PolarHBondContact O-N 3.43Å; Y115-I123 PolarHBondContact N-O 2.92Å; Y115-I123 PolarHBondContact O-N 2.79Å; Y115-W146 HydrophobicContact CD2-CH2 4.07Å; Y115-W146 AromaticContact CE2-CH2 3.92Å; Y115-W146 HydrophobicContact CE2-CH2 3.92Å
116A98.8Very high98.3Very high17 Ų1759.4 Ų59.414%0.1429%0.29CS..EExtended strand (participates in β ladder)trans-127.3148.6169.300000110Q95 K120Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.85Å; A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.6Very high98.5Very high10 Ų1063 Ų634%0.03931%0.31CS..EExtended strand (participates in β ladder)trans-127.9127.2175.5-173-123.5000109.9L77 L80 Y84 Q86 H92 T93 V94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.45Å; L80-Y117 HydrophobicContact CB-CD1 4.25Å; L80-Y117 HydrophobicContact CB-CD2 4.09Å; L80-Y117 HydrophobicContact CB-CE1 3.92Å; L80-Y117 HydrophobicContact CB-CE2 3.76Å; L80-Y117 HydrophobicContact CB-CG 4.32Å; L80-Y117 HydrophobicContact CD1-CD2 3.6Å; L80-Y117 HydrophobicContact CD1-CE2 3.97Å; L80-Y117 HydrophobicContact CD1-CG 4Å; L80-Y117 HydrophobicContact CG-CD2 4.37Å; L80-Y117 HydrophobicContact CG-CE2 4.48Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; H92-Y117 HydrophobicContact CB-CE2 3.92Å; H92-Y117 VanDerWaalsContact CG-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 3.47Å; T93-Y117 WeakPolarHBondContact O-CA 3.41Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.22Å; V94-Y117 HydrophobicContact CG2-CD2 3.74Å; V94-Y117 HydrophobicContact CG2-CE2 4.02Å; Y117-G119 PolarHBondContact O-N 2.88Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 3.21Å
118D97.8Very high98.5Very high64 Ų6458.7 Ų58.734%0.34230%0.299SS..THydrogen-bonded Turntrans48.940.6-175.4-65.6-20.9000113H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.11Å; H92-D118 IonicContact CE1-OD2 3Å; H92-D118 IonicContact CG-OD1 3.18Å; H92-D118 IonicContact CG-OD2 3.33Å; H92-D118 IonicContact ND1-OD1 3.36Å; H92-D118 IonicContact ND1-OD2 2.76Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å; T93-D118 PolarHBondContact N-OD1 3.18Å; T93-D118 PolarHBondContact O-N 2.85Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.87Å
119G97.4Very high98.5Very high59 Ų5955.6 Ų55.661%0.60829%0.286SS*.THydrogen-bonded Turntrans78.24.9177.400000115.4Y117Y117-G119 PolarHBondContact O-N 2.88Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.5Very high98.5Very high163 Ų16358.3 Ų58.371%0.70929%0.289SS*.EExtended strand (participates in β ladder)trans-110.4146176.2-63.2178.9-177.3172.70110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.55Å; A116-K120 WeakPolarHBondContact CA-O 3.44Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 2.84Å; Y117-K120 PolarHBondContact O-N 3.21Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.87Å; K120-Y122 PolarHBondContact O-N 3.33Å
121D98.7Very high98.5Very high128 Ų12854.9 Ų54.968%0.68428%0.28SS*.EExtended strand (participates in β ladder)trans-53.6136.8173-69.6-23.8000110.5A135D121-A135 HydrophobicContact CB-CB 4.23Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å
122Y98.8Very high98.5Very high9 Ų954.8 Ų54.84%0.03528%0.278CS..EExtended strand (participates in β ladder)trans-114.5-65.2178.7179.7-112.1000110.6L80 Y84 Y115 K120 A135 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.04Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.45Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.45Å; L80-Y122 HydrophobicContact CD2-CG 4.43Å; Y84-Y122 HydrophobicContact CE2-CD2 4.47Å; Y84-Y122 HydrophobicContact CE2-CE2 4.18Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.33Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.28Å; Y115-Y122 WeakPolarHBondContact O-CB 3.44Å; Y115-Y122 PolarHBondContact O-N 3.43Å; K120-Y122 PolarHBondContact O-N 3.33Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 3.36Å; Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.57Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.18Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 PolarHBondContact OH-OG1 3.13Å
123I98.8Very high98.5Very high3 Ų356.7 Ų56.72%0.01529%0.293CS..EExtended strand (participates in β ladder)trans-147.7140.9178-161.9175.1000110.3Q114 Y115 W132 T133 A134 T142 K143 W146Q114-I123 CarbonylContact C-O 3.52Å; Q114-I123 WeakPolarHBondContact CA-O 3.27Å; Y115-I123 PolarHBondContact N-O 2.92Å; Y115-I123 PolarHBondContact O-N 2.79Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.33Å; I123-W132 HydrophobicContact CD1-CE3 4.1Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; I123-T133 CarbonylContact C-O 3.59Å; I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T133 WeakPolarHBondContact CG1-O 3.41Å; I123-A134 HydrophobicContact CG1-CB 4.43Å; I123-T142 HydrophobicContact CD1-CG2 3.97Å; I123-T142 HydrophobicContact CG2-CG2 4.44Å; I123-K143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.35Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å
124A98.8Very high98.5Very high31 Ų3156.7 Ų56.726%0.25630%0.296SS..EExtended strand (participates in β ladder)trans-136.8138.4178.900000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.83Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; A124-T133 PolarHBondContact N-O 3.46Å; A124-T133 PolarHBondContact O-N 2.98Å
125L98.9Very high98.5Very high14 Ų1456 Ų567%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-70.4129.1168.7-172.564.6000108.3H113 L129 W132 A152 L155 L159H113-L125 HydrophobicContact CB-CB 4.06Å; H113-L125 HydrophobicContact CB-CD2 4.2Å; H113-L125 WeakPolarHBondContact O-CB 3.26Å; H113-L125 PolarHBondContact O-N 3.4Å; L125-L129 HydrophobicContact CD2-CB 4.37Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.25Å; L125-W132 HydrophobicContact CD1-CH2 4.08Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; L125-A152 HydrophobicContact CD1-CB 3.9Å; L125-L155 HydrophobicContact CD2-CB 4.29Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å
126K98.8Very high98.4Very high90 Ų9057.5 Ų57.539%0.39131%0.313SS..  trans-72.3166.2177.8-64.4-164.5-157.7161.50110.9D128 L129 S131 T133K126-D128 PolarHBondContact O-N 3.27Å; K126-D128 VanDerWaalsContact O-N 3.15Å; K126-L129 WeakPolarHBondContact O-CA 3.27Å; K126-L129 PolarHBondContact O-N 2.92Å; K126-S131 WeakPolarHBondContact CB-O 3.31Å; K126-S131 VanDerWaalsContact CD-OG 3.27Å; K126-S131 WeakPolarHBondContact CD-OG 3.2Å; K126-S131 WeakPolarHBondContact CG-O 3.23Å; K126-S131 PolarHBondContact N-O 3.11Å; K126-T133 WeakPolarHBondContact CE-OG1 3.03Å; K126-T133 WeakPolarHBondContact CG-OG1 3.44Å
127E98.1Very high98.3Very high134 Ų13464.1 Ų64.163%0.62634%0.343SS*.THydrogen-bonded Turntrans-60.5-23.5179.4-172.2168.3-166.300113.5L129E127-L129 PolarHBondContact O-N 3.04Å
128D98.2Very high98.2Very high80 Ų8064.4 Ų64.443%0.42835%0.347SS..THydrogen-bonded Turntrans-68-10.3172.666.415.4000114K126 R130 S131K126-D128 PolarHBondContact O-N 3.27Å; K126-D128 VanDerWaalsContact O-N 3.15Å; D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 3.32Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 3.39Å; D128-S131 PolarHBondContact OD1-N 3.49Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 PolarHBondContact OD2-OG 3.26Å
129L98.6Very high98.2Very high3 Ų361.3 Ų61.32%0.01633%0.331CS..SBendtrans52.326-174.3-55.2-173.7000114.4F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.37Å; F108-L129 HydrophobicContact CE2-CD1 4.38Å; F108-L129 HydrophobicContact CZ-CD1 3.67Å; L125-L129 HydrophobicContact CD2-CB 4.37Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; K126-L129 WeakPolarHBondContact O-CA 3.27Å; K126-L129 PolarHBondContact O-N 2.92Å; E127-L129 PolarHBondContact O-N 3.04Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; L129-L159 HydrophobicContact CD1-CB 4.22Å; L129-L159 HydrophobicContact CD1-CD1 4.4Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 3.92Å
130R98.3Very high98.3Very high166 Ų16661 Ų6163%0.62631%0.314SS*.SBendtrans-130.9-27.9-175.7-69.6173-166.8-158.84.7112.5D128 R156D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 3.32Å; D128-R130 VanDerWaalsContact O-N 3.13Å; D128-R130 PolarHBondContact OD1-N 3.39Å; R130-R156 VanDerWaalsContact NH2-NH1 3.14Å
131S98.3Very high98.2Very high26 Ų2656 Ų5618%0.18230%0.297CS..  trans-123.2160.2-176.4730000112.4K126 D128K126-S131 WeakPolarHBondContact CB-O 3.31Å; K126-S131 VanDerWaalsContact CD-OG 3.27Å; K126-S131 WeakPolarHBondContact CD-OG 3.2Å; K126-S131 WeakPolarHBondContact CG-O 3.23Å; K126-S131 PolarHBondContact N-O 3.11Å; D128-S131 PolarHBondContact OD1-N 3.49Å; D128-S131 PolarHBondContact OD1-OG 2.84Å; D128-S131 PolarHBondContact OD2-OG 3.26Å
132W98.8Very high98.2Very high2 Ų250.8 Ų50.81%0.00827%0.269CS..EExtended strand (participates in β ladder)trans-114.9144-174.8-61.693.8000111.9H113 I123 A124 L125 K143 W146 V151 A152 L155H113-W132 AromaticContact CE1-CH2 3.99Å; H113-W132 AromaticContact ND1-CH2 3.6Å; H113-W132 AromaticContact ND1-CZ3 3.68Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.33Å; I123-W132 HydrophobicContact CD1-CE3 4.1Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.1Å; L125-W132 HydrophobicContact CD1-CE3 4.25Å; L125-W132 HydrophobicContact CD1-CH2 4.08Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.23Å; W132-K143 HydrophobicContact CB-CD 4.2Å; W132-K143 HydrophobicContact CB-CG 3.99Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CZ3 4.01Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-V151 HydrophobicContact CZ2-CB 4.39Å; W132-V151 HydrophobicContact CZ2-CG1 4.15Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; W132-L155 HydrophobicContact CH2-CD1 3.45Å; W132-L155 VanDerWaalsContact CH2-CD1 3.45Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å
133T98.7Very high98.2Very high73 Ų7352.5 Ų52.545%0.44828%0.277SS..EExtended strand (participates in β ladder)trans-104.5120.4164.5-57.80000108I123 A124 K126I123-T133 CarbonylContact C-O 3.59Å; I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T133 WeakPolarHBondContact CG1-O 3.41Å; A124-T133 PolarHBondContact N-O 3.46Å; A124-T133 PolarHBondContact O-N 2.98Å; K126-T133 WeakPolarHBondContact CE-OG1 3.03Å; K126-T133 WeakPolarHBondContact CG-OG1 3.44Å
134A98.6Very high98.2Very high15 Ų1557.6 Ų57.612%0.12430%0.3CS..EExtended strand (participates in β ladder)trans-105.3132.3173.800000108.8I123 A139 K143I123-A134 HydrophobicContact CG1-CB 4.43Å; A134-A139 HydrophobicContact CB-CB 3.66Å; A134-K143 HydrophobicContact CB-CB 4.2Å; A134-K143 HydrophobicContact CB-CD 4.16Å
135A98.3Very high98.2Very high60 Ų6061.9 Ų61.950%0.49631%0.313SS..SBendtrans-74.9-33-172.500000113D121 Y122D121-A135 HydrophobicContact CB-CB 4.23Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 3.36Å
136D97.5Very high98.1Very high60 Ų6063.9 Ų63.932%0.32132%0.32SS..SBendtrans-146.3-174.9-178.266.323.4000113.1Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.15Å; Y84-D136 PolarHBondContact OH-OD1 3.02Å; Y84-D136 PolarHBondContact OH-OD2 3.39Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 3.05Å; D136-A139 PolarHBondContact O-N 3.21Å; D136-A139 WeakPolarHBondContact OD1-CB 3.04Å; D136-A139 PolarHBondContact OD1-N 2.88Å; D136-Q140 WeakPolarHBondContact O-CG 3.46Å; D136-Q140 PolarHBondContact O-N 3.22Å; D136-Q140 VanDerWaalsContact O-N 3.14Å
137M96.4Very high98.1Very high157 Ų15763.1 Ų63.177%0.77332%0.318SS*.Hα-helixtrans-66.4-33.4-178.1-69.5-57.3-60.500113.4Q140M137-Q140 WeakPolarHBondContact O-CB 3.35Å; M137-Q140 PolarHBondContact O-N 2.81Å; M137-Q140 HydrophobicContact SD-CG 4.43Å
138A96.5Very high98.2Very high15 Ų1560.6 Ų60.612%0.12432%0.319CS..Hα-helixtrans-66.4-43.9175.600000109.9Y84 D136 Q140 T141Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 4Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 3.05Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.91Å; A138-T141 VanDerWaalsContact O-CB 3.32Å; A138-T141 WeakPolarHBondContact O-CB 3.43Å; A138-T141 PolarHBondContact O-N 2.99Å; A138-T141 VanDerWaalsContact O-N 3.09Å
139A98.3Very high98.2Very high0 Ų059.8 Ų59.80%032%0.324CS..Hα-helixtrans-63.1-27.8176.400000114.1Y122 A134 D136 T141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.57Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.18Å; A134-A139 HydrophobicContact CB-CB 3.66Å; D136-A139 PolarHBondContact O-N 3.21Å; D136-A139 WeakPolarHBondContact OD1-CB 3.04Å; D136-A139 PolarHBondContact OD1-N 2.88Å; A139-T141 PolarHBondContact O-N 3.06Å; A139-T142 PolarHBondContact O-N 2.9Å; A139-T142 VanDerWaalsContact O-N 3.15Å; A139-K143 PolarHBondContact O-N 3.15Å
140Q98.4Very high98.1Very high53 Ų5364.7 Ų64.725%0.24835%0.347CS..Hα-helixtrans-58.4-35173.1-63.2-57.2-34.800111.8D136 M137 A138 T142 K143 H144D136-Q140 WeakPolarHBondContact O-CG 3.46Å; D136-Q140 PolarHBondContact O-N 3.22Å; D136-Q140 VanDerWaalsContact O-N 3.14Å; M137-Q140 WeakPolarHBondContact O-CB 3.35Å; M137-Q140 PolarHBondContact O-N 2.81Å; M137-Q140 HydrophobicContact SD-CG 4.43Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.91Å; Q140-T142 PolarHBondContact O-N 3.32Å; Q140-K143 WeakPolarHBondContact O-CB 3.41Å; Q140-K143 PolarHBondContact O-N 2.87Å; Q140-H144 PolarHBondContact O-CD2 3.18Å; Q140-H144 PolarHBondContact O-N 2.83Å
141T97.4Very high98.1Very high58 Ų5858.2 Ų58.236%0.35633%0.326SS..Hα-helixtrans-62.3-44.2177.1-58.50000111.3Y83 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.23Å; Y83-T141 HydrophobicContact CE2-CG2 4.24Å; A138-T141 VanDerWaalsContact O-CB 3.32Å; A138-T141 WeakPolarHBondContact O-CB 3.43Å; A138-T141 PolarHBondContact O-N 2.99Å; A138-T141 VanDerWaalsContact O-N 3.09Å; A139-T141 PolarHBondContact O-N 3.06Å; T141-K145 WeakPolarHBondContact O-CG 3.34Å; T141-K145 PolarHBondContact O-N 2.82Å
142T98.1Very high98.2Very high17 Ų1757.3 Ų57.310%0.10432%0.32CS..Hα-helixtrans-65.4-44.2174.6-690000111.2Y122 I123 A139 Q140 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 PolarHBondContact OH-OG1 3.13Å; I123-T142 HydrophobicContact CD1-CG2 3.97Å; I123-T142 HydrophobicContact CG2-CG2 4.44Å; A139-T142 PolarHBondContact O-N 2.9Å; A139-T142 VanDerWaalsContact O-N 3.15Å; Q140-T142 PolarHBondContact O-N 3.32Å; T142-H144 PolarHBondContact O-N 2.85Å; T142-K145 PolarHBondContact O-N 2.85Å; T142-W146 HydrophobicContact CG2-CD2 3.75Å; T142-W146 HydrophobicContact CG2-CE3 4.16Å; T142-W146 HydrophobicContact CG2-CG 4.16Å; T142-W146 HydrophobicContact CG2-CH2 4.33Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 WeakPolarHBondContact O-CB 3.41Å; T142-W146 PolarHBondContact O-N 2.92Å
143K98.7Very high98.1Very high45 Ų4563.2 Ų63.220%0.19635%0.347CS..Hα-helixtrans-54-52.4178.2173.9175172.5-165.50111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.82Å; W132-K143 HydrophobicContact CB-CD 4.2Å; W132-K143 HydrophobicContact CB-CG 3.99Å; A134-K143 HydrophobicContact CB-CB 4.2Å; A134-K143 HydrophobicContact CB-CD 4.16Å; A139-K143 PolarHBondContact O-N 3.15Å; Q140-K143 WeakPolarHBondContact O-CB 3.41Å; Q140-K143 PolarHBondContact O-N 2.87Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.29Å; K143-W146 PolarHBondContact O-N 3.26Å; K143-E147 WeakPolarHBondContact CE-OE1 3.06Å; K143-E147 HydrophobicContact CG-CG 4.28Å; K143-E147 IonicContact NZ-OE1 2.82Å; K143-E147 WeakPolarHBondContact O-CB 3.28Å; K143-E147 WeakPolarHBondContact O-CG 3.44Å; K143-E147 PolarHBondContact O-N 3Å
144H98.6Very high98.1Very high111 Ų11166.8 Ų66.851%0.51436%0.359SS..Hα-helixtrans-61.8-39.5-179.5-65.7-38.6000113Q140 T142 E147 A148Q140-H144 PolarHBondContact O-CD2 3.18Å; Q140-H144 PolarHBondContact O-N 2.83Å; T142-H144 PolarHBondContact O-N 2.85Å; H144-E147 IonicContact ND1-OE2 3.66Å; H144-A148 WeakPolarHBondContact O-CB 3.4Å; H144-A148 PolarHBondContact O-N 2.76Å
145K98Very high98.1Very high120 Ų12067.6 Ų67.652%0.52236%0.361SS..Hα-helixtrans-62.2-44.8174.9-73.1176.3178.7-179.10111.7Y83 T141 T142 K143 A149Y83-K145 PolarHBondContact OH-NZ 3.31Å; T141-K145 WeakPolarHBondContact O-CG 3.34Å; T141-K145 PolarHBondContact O-N 2.82Å; T142-K145 PolarHBondContact O-N 2.85Å; K143-K145 VanDerWaalsContact C-N 3.33Å; K143-K145 PolarHBondContact O-N 3.29Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 2.82Å
146W98.5Very high98.1Very high57 Ų5768.2 Ų68.222%0.21635%0.35CS..Hα-helixtrans-72.4-34.5-178.2-74.46.9000113H113 Y115 I123 W132 T142 K143 H150 V151H113-W146 AromaticContact CE1-CH2 3.96Å; H113-W146 AromaticContact CE1-CZ3 3.96Å; Y115-W146 HydrophobicContact CD2-CH2 4.07Å; Y115-W146 AromaticContact CE2-CH2 3.92Å; Y115-W146 HydrophobicContact CE2-CH2 3.92Å; I123-W146 HydrophobicContact CD1-CE3 4.06Å; I123-W146 HydrophobicContact CD1-CZ3 4.35Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.75Å; W132-W146 HydrophobicContact CD2-CE3 4.03Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CZ3 4.01Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CH2-CZ3 3.36Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.05Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.75Å; T142-W146 HydrophobicContact CG2-CE3 4.16Å; T142-W146 HydrophobicContact CG2-CG 4.16Å; T142-W146 HydrophobicContact CG2-CH2 4.33Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 WeakPolarHBondContact O-CB 3.41Å; T142-W146 PolarHBondContact O-N 2.92Å; K143-W146 PolarHBondContact O-N 3.26Å; W146-H150 PolarHBondContact O-N 2.93Å; W146-H150 VanDerWaalsContact O-N 3.11Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.97Å; W146-V151 HydrophobicContact CD2-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.23Å; W146-V151 HydrophobicContact CG-CG1 4.46Å; W146-V151 HydrophobicContact CG-CG2 3.98Å; W146-V151 PolarHBondContact O-N 3.04Å
147E98.6Very high98.2Very high74 Ų7468.4 Ų68.435%0.34636%0.361SS..Hα-helixtrans-65.2-48.5172.3-73.4173.8158.400110.9K143 H144 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.06Å; K143-E147 HydrophobicContact CG-CG 4.28Å; K143-E147 IonicContact NZ-OE1 2.82Å; K143-E147 WeakPolarHBondContact O-CB 3.28Å; K143-E147 WeakPolarHBondContact O-CG 3.44Å; K143-E147 PolarHBondContact O-N 3Å; H144-E147 IonicContact ND1-OE2 3.66Å; E147-A149 PolarHBondContact O-N 2.95Å; E147-H150 PolarHBondContact O-N 3.2Å; E147-H150 VanDerWaalsContact O-N 3.1Å
148A98.5Very high98.3Very high80 Ų8064 Ų6466%0.66134%0.336SS*.Hα-helixtrans-63.4-30.517800000113.2H144 H150H144-A148 WeakPolarHBondContact O-CB 3.4Å; H144-A148 PolarHBondContact O-N 2.76Å; A148-H150 PolarHBondContact O-CD2 2.83Å
149A98.4Very high98.4Very high64 Ų6463.3 Ų63.353%0.52933%0.33SS..THydrogen-bonded Turntrans-91.85.4177.300000113.8K145 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 2.82Å; E147-A149 PolarHBondContact O-N 2.95Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.5Å; A149-V151 VanDerWaalsContact O-N 3.16Å
150H98.1Very high98.4Very high106 Ų10666.8 Ų66.849%0.49135%0.346SS..THydrogen-bonded Turntrans54.433179.1-61.9-93.6000114.3W146 E147 A148 A152 E153W146-H150 PolarHBondContact O-N 2.93Å; W146-H150 VanDerWaalsContact O-N 3.11Å; E147-H150 PolarHBondContact O-N 3.2Å; E147-H150 VanDerWaalsContact O-N 3.1Å; A148-H150 PolarHBondContact O-CD2 2.83Å; H150-A152 PolarHBondContact O-N 3.46Å; H150-E153 HydrophobicContact CB-CG 4.38Å; H150-E153 IonicContact CE1-OE1 3.85Å; H150-E153 IonicContact CG-OE1 3.63Å; H150-E153 IonicContact ND1-OE1 2.84Å; H150-E153 PolarHBondContact ND1-OE1 3.37Å; H150-E153 WeakPolarHBondContact O-CB 3.46Å; H150-E153 PolarHBondContact O-N 3.48Å
151V98.5Very high98.4Very high30 Ų3065.4 Ų65.418%0.18235%0.346CS..Hα-helixtrans-59.2-34.2-175.7176.30000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.39Å; W132-V151 HydrophobicContact CZ2-CG1 4.15Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.97Å; W146-V151 HydrophobicContact CD2-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.23Å; W146-V151 HydrophobicContact CG-CG1 4.46Å; W146-V151 HydrophobicContact CG-CG2 3.98Å; W146-V151 PolarHBondContact O-N 3.04Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 3.5Å; A149-V151 VanDerWaalsContact O-N 3.16Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.05Å; V151-Q154 PolarHBondContact O-N 3.36Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.24Å; V151-L155 WeakPolarHBondContact O-CG 3.5Å; V151-L155 PolarHBondContact O-N 2.8Å; V151-L155 VanDerWaalsContact O-N 3.12Å
152A98.6Very high98.4Very high7 Ų765.2 Ų65.26%0.05835%0.345CS..Hα-helixtrans-59.8-34.5178.400000112.7L125 W132 H150 L155 R156L125-A152 HydrophobicContact CD1-CB 3.9Å; W132-A152 HydrophobicContact CZ2-CB 4.31Å; H150-A152 PolarHBondContact O-N 3.46Å; A152-L155 PolarHBondContact O-N 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.19Å
153E98.3Very high98.5Very high125 Ų12564.4 Ų64.458%0.58434%0.34SS*.Hα-helixtrans-67.6-41.3-179.3-63.9175.6-156.500111.6H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.38Å; H150-E153 IonicContact CE1-OE1 3.85Å; H150-E153 IonicContact CG-OE1 3.63Å; H150-E153 IonicContact ND1-OE1 2.84Å; H150-E153 PolarHBondContact ND1-OE1 3.37Å; H150-E153 WeakPolarHBondContact O-CB 3.46Å; H150-E153 PolarHBondContact O-N 3.48Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 3.05Å; E153-R156 PolarHBondContact O-N 3.47Å; E153-A157 PolarHBondContact O-N 2.7Å
154Q97.8Very high98.5Very high148 Ų14862.5 Ų62.569%0.69233%0.332SS*.Hα-helixtrans-66-45176.1-64.5-173.9-17.600111.6V151 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.36Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.96Å; Q154-A157 PolarHBondContact O-N 2.77Å; Q154-Y158 PolarHBondContact O-N 3.24Å
155L98.5Very high98.5Very high32 Ų3263 Ų6317%0.16834%0.335CS..Hα-helixtrans-63.9-41177.2-69.1174000111.4H113 L125 W132 V151 A152 A157 Y158 L159H113-L155 HydrophobicContact CB-CD1 4.33Å; L125-L155 HydrophobicContact CD2-CB 4.29Å; W132-L155 HydrophobicContact CH2-CD1 3.45Å; W132-L155 VanDerWaalsContact CH2-CD1 3.45Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å; V151-L155 HydrophobicContact CG1-CD1 3.88Å; V151-L155 HydrophobicContact CG1-CG 4.24Å; V151-L155 WeakPolarHBondContact O-CG 3.5Å; V151-L155 PolarHBondContact O-N 2.8Å; V151-L155 VanDerWaalsContact O-N 3.12Å; A152-L155 PolarHBondContact O-N 3.22Å; L155-A157 PolarHBondContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 2.94Å; L155-L159 WeakPolarHBondContact O-CB 3.21Å; L155-L159 WeakPolarHBondContact O-CG 3.18Å; L155-L159 PolarHBondContact O-N 3Å
156R98.6Very high98.5Very high73 Ų7360.4 Ų60.428%0.27532%0.322SS..Hα-helixtrans-60.3-45.4176.5-176.7173.9-179.1-132.8-18111.9L129 R130 A152 E153 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.83Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; R130-R156 VanDerWaalsContact NH2-NH1 3.14Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.19Å; E153-R156 PolarHBondContact O-N 3.47Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 2.96Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.29Å; R156-L159 PolarHBondContact O-N 3.15Å; R156-E160 HydrophobicContact CG-CG 4.08Å; R156-E160 IonicContact CZ-OE1 2.7Å; R156-E160 IonicContact CZ-OE2 3.81Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.14Å; R156-E160 PolarHBondContact NE-OE1 2.86Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 PolarHBondContact NE-OE2 3.12Å; R156-E160 IonicContact NH2-OE1 3.29Å; R156-E160 PolarHBondContact NH2-OE1 3.01Å; R156-E160 IonicContact NH2-OE2 3.09Å; R156-E160 PolarHBondContact NH2-OE2 3.17Å; R156-E160 WeakPolarHBondContact O-CB 3.26Å; R156-E160 PolarHBondContact O-N 3.01Å
157A98.6Very high98.5Very high65 Ų6557.7 Ų57.754%0.53731%0.312SS..Hα-helixtrans-58.5-40.9176.300000112.1E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.7Å; Q154-A157 PolarHBondContact O-N 2.77Å; L155-A157 PolarHBondContact O-N 3.14Å; A157-G161 PolarHBondContact O-N 3.19Å
158Y98.6Very high98.5Very high63 Ų6358.8 Ų58.825%0.24731%0.313CS..Iπ-helixtrans-66.2-48.5173.7173.4-96.4000112.4Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.92Å; Y98-Y158 HydrophobicContact CD2-CE1 3.92Å; Y98-Y158 AromaticContact CE2-CE1 3.88Å; Y98-Y158 HydrophobicContact CE2-CE1 3.88Å; Q154-Y158 PolarHBondContact O-N 3.24Å; L155-Y158 PolarHBondContact O-N 2.94Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.29Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 3.17Å; Y158-T162 HydrophobicContact CD2-CG2 3.92Å; Y158-T162 HydrophobicContact CE2-CG2 3.87Å; Y158-T162 PolarHBondContact O-N 2.67Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.21Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 2.87Å
159L98.8Very high98.4Very high1 Ų160.4 Ų60.41%0.00530%0.302CS..Iπ-helixtrans-69.4-40.5-173-69.8171.4000112.9G99 F108 L125 L129 L155 R156G99-L159 VanDerWaalsContact O-CD2 3.24Å; G99-L159 WeakPolarHBondContact O-CD2 3.47Å; F108-L159 WeakPolarHBondContact CD2-O 3.45Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å; L129-L159 HydrophobicContact CD1-CB 4.22Å; L129-L159 HydrophobicContact CD1-CD1 4.4Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 WeakPolarHBondContact O-CB 3.21Å; L155-L159 WeakPolarHBondContact O-CG 3.18Å; L155-L159 PolarHBondContact O-N 3Å; R156-L159 PolarHBondContact O-N 3.15Å
160E98.6Very high98.4Very high73 Ų7357.4 Ų57.434%0.34128%0.277SS..Iπ-helixtrans-79.8-24.5178.6-66.7-178.6169.900112.5F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.16Å; F108-E160 HydrophobicContact CD2-CG 4.39Å; F108-E160 HydrophobicContact CE1-CG 3.99Å; F108-E160 HydrophobicContact CE2-CG 4.22Å; F108-E160 HydrophobicContact CG-CG 4.36Å; F108-E160 HydrophobicContact CZ-CG 4.03Å; L129-E160 HydrophobicContact CD1-CG 3.92Å; R156-E160 HydrophobicContact CG-CG 4.08Å; R156-E160 IonicContact CZ-OE1 2.7Å; R156-E160 IonicContact CZ-OE2 3.81Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.14Å; R156-E160 PolarHBondContact NE-OE1 2.86Å; R156-E160 IonicContact NE-OE2 3.61Å; R156-E160 PolarHBondContact NE-OE2 3.12Å; R156-E160 IonicContact NH2-OE1 3.29Å; R156-E160 PolarHBondContact NH2-OE1 3.01Å; R156-E160 IonicContact NH2-OE2 3.09Å; R156-E160 PolarHBondContact NH2-OE2 3.17Å; R156-E160 WeakPolarHBondContact O-CB 3.26Å; R156-E160 PolarHBondContact O-N 3.01Å
161G98.6Very high98.4Very high24 Ų2452.3 Ų52.325%0.24725%0.253CS..Iπ-helixtrans-111.7-90.4-176.800000113A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.19Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 3.17Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 2.82Å; G161-V164 WeakPolarHBondContact O-CB 3.46Å; G161-V164 PolarHBondContact O-N 3.38Å; G161-E165 PolarHBondContact O-N 3.14Å
162T98.4Very high98.3Very high55 Ų5555.8 Ų55.834%0.33727%0.267SS..Iπ-helixtrans-54.6-39.6-169.8-55.10000113.9Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.92Å; Y158-T162 HydrophobicContact CE2-CG2 3.87Å; Y158-T162 PolarHBondContact O-N 2.67Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; T162-V164 VanDerWaalsContact C-N 3.34Å; T162-V164 PolarHBondContact O-N 2.88Å; T162-E165 PolarHBondContact O-N 3.3Å; T162-W166 PolarHBondContact O-N 3.31Å
163C98.7Very high98.1Very high0 Ų057.5 Ų57.50%028%0.275CS..Hα-helixtrans-60.7-44.5176.8-176.40000111.5M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 WeakPolarHBondContact CE-SG 3.3Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.05Å; C100-C163 WeakPolarHBondContact SG-CB 3.34Å; C100-C163 PolarHBondContact SG-O 2.87Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.5Å; Y158-C163 HydrophobicContact CD1-CB 4.21Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 2.82Å; C163-W166 PolarHBondContact O-N 3.29Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.33Å
164V98.8Very high98Very high5 Ų551.6 Ų51.63%0.0325%0.249CC..Hα-helixtrans-67-40.1178.8174.60000111C100 V102 F108 G161 T162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.49Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; F108-V164 HydrophobicContact CB-CG2 4.02Å; F108-V164 HydrophobicContact CD2-CG2 3.95Å; F108-V164 HydrophobicContact CG-CG2 4.49Å; G161-V164 WeakPolarHBondContact O-CB 3.46Å; G161-V164 PolarHBondContact O-N 3.38Å; T162-V164 VanDerWaalsContact C-N 3.34Å; T162-V164 PolarHBondContact O-N 2.88Å; V164-L167 PolarHBondContact O-N 3.12Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.27Å; V164-R168 PolarHBondContact O-N 3.34Å
165E98.6Very high97.9Very high122 Ų12250.2 Ų50.257%0.5724%0.24SC*.Hα-helixtrans-60.5-46.5175.8-68.5170.2170.700111.9G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.14Å; T162-E165 PolarHBondContact O-N 3.3Å; E165-R168 PolarHBondContact O-N 2.71Å; E165-R169 PolarHBondContact O-N 3.22Å
166W98.5Very high97.5Very high65 Ų6556.5 Ų56.525%0.24627%0.269CS..Hα-helixtrans-64.8-44.8176.2-81.4113.1000112.4M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 3.83Å; M4-W166 HydrophobicContact SD-CB 4.09Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.48Å; Y58-W166 AromaticContact CD2-CZ3 3.84Å; Y58-W166 HydrophobicContact CD2-CZ3 3.84Å; Y58-W166 HydrophobicContact CE2-CE3 4.33Å; Y58-W166 AromaticContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CH2 3.74Å; Y58-W166 HydrophobicContact CE2-CZ2 4.5Å; Y58-W166 AromaticContact CE2-CZ3 3.62Å; Y58-W166 HydrophobicContact CE2-CZ3 3.62Å; T162-W166 PolarHBondContact O-N 3.31Å; C163-W166 PolarHBondContact O-N 3.29Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.15Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 2.93Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.49Å; W166-Y170 AromaticContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.94Å; W166-Y170 HydrophobicContact CZ3-CE1 3.94Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.3Å
167L98.6Very high97.2Very high0 Ų056 Ų560%027%0.274CS..Hα-helixtrans-58-45177.5175.652.7000111H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.39Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.27Å; M4-L167 HydrophobicContact CB-CG 4.33Å; V27-L167 HydrophobicContact CG1-CD1 3.64Å; V27-L167 HydrophobicContact CG2-CD1 4.41Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.38Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.33Å; V164-L167 PolarHBondContact O-N 3.12Å; L167-R169 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 3.05Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 2.93Å
168R98.1Very high96.9Very high96 Ų9653.7 Ų53.736%0.36225%0.252SS..Hα-helixtrans-60.1-45.5175.3-71.2173.2-176.9166.61.9112.2W106 V164 E165 W166 Y170 L171 E172W106-R168 HydrophobicContact CB-CG 4.39Å; W106-R168 HydrophobicContact CE3-CB 4.36Å; W106-R168 HydrophobicContact CE3-CG 3.93Å; W106-R168 VanDerWaalsContact O-CZ 3.27Å; W106-R168 PolarHBondContact O-NE 3.09Å; W106-R168 PolarHBondContact O-NH2 2.93Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.27Å; V164-R168 PolarHBondContact O-N 3.34Å; E165-R168 PolarHBondContact O-N 2.71Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.15Å; R168-Y170 VanDerWaalsContact C-N 3.33Å; R168-Y170 PolarHBondContact O-N 3.45Å; R168-L171 PolarHBondContact O-N 2.89Å; R168-E172 WeakPolarHBondContact O-CG 3.32Å; R168-E172 PolarHBondContact O-N 3.16Å
169R97.8Very high96.5Very high114 Ų11453.6 Ų53.643%0.4325%0.254SS..Hα-helixtrans-58.5-44.9176.9179178174.888.4-3.2111.7E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.32Å; E54-R169 IonicContact OE1-CZ 3.59Å; E54-R169 IonicContact OE1-NE 3.31Å; E54-R169 PolarHBondContact OE1-NE 3.09Å; E54-R169 IonicContact OE1-NH2 2.86Å; E54-R169 PolarHBondContact OE1-NH2 2.91Å; E54-R169 VanDerWaalsContact OE1-NH2 3.11Å; E54-R169 IonicContact OE2-CZ 2.58Å; E54-R169 IonicContact OE2-NE 2.81Å; E54-R169 IonicContact OE2-NH2 3.71Å; E54-R169 PolarHBondContact OE2-NH2 2.91Å; E165-R169 PolarHBondContact O-N 3.22Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 2.93Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.13Å; R169-E172 PolarHBondContact O-N 3.3Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 3.42Å
170Y97.9Very high95.7Very high1 Ų162.7 Ų62.70%0.00429%0.288CS..Hα-helixtrans-69.6-36.7179.9-60-29.6000112.8M4 V27 F32 W50 I51 Y58 W166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.5Å; M4-Y170 VanDerWaalsContact SD-CE2 3.5Å; V27-Y170 HydrophobicContact CG2-CD2 3.8Å; V27-Y170 HydrophobicContact CG2-CG 4.28Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.85Å; F32-Y170 HydrophobicContact CZ-CD2 4.16Å; F32-Y170 AromaticContact CZ-CE2 3.66Å; F32-Y170 HydrophobicContact CZ-CE2 3.66Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.83Å; W50-Y170 HydrophobicContact CZ3-CD1 3.83Å; W50-Y170 AromaticContact CZ3-CG 3.77Å; W50-Y170 HydrophobicContact CZ3-CG 3.77Å; I51-Y170 HydrophobicContact CD1-CD1 3.72Å; I51-Y170 HydrophobicContact CD1-CE1 3.34Å; Y58-Y170 HydrophobicContact CE2-CE1 4.45Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.27Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.48Å; Y58-Y170 PolarHBondContact OH-OH 3.43Å; W166-Y170 HydrophobicContact CB-CE2 4.04Å; W166-Y170 HydrophobicContact CE3-CD1 4.49Å; W166-Y170 AromaticContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE2 4.25Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.94Å; W166-Y170 HydrophobicContact CZ3-CE1 3.94Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.3Å; L167-Y170 PolarHBondContact O-N 3.05Å; R168-Y170 VanDerWaalsContact C-N 3.33Å; R168-Y170 PolarHBondContact O-N 3.45Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.17Å; Y170-N173 PolarHBondContact O-N 3.15Å; Y170-G174 WeakPolarHBondContact O-CA 3.5Å; Y170-G174 PolarHBondContact O-N 3.27Å; Y170-L178 WeakPolarHBondContact O-CD1 3.32Å
171L97.3Very high93.6Very high0 Ų069.4 Ų69.40%034%0.335CS..Hα-helixtrans-63.6-35.1173.9-72.5169.5000112.5H2 V27 W106 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.68Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; W106-L171 HydrophobicContact CH2-CB 4.36Å; W106-L171 HydrophobicContact CZ2-CB 4.44Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.45Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 3.97Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.47Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 2.93Å; R168-L171 PolarHBondContact O-N 2.89Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.37Å; L171-K175 VanDerWaalsContact O-N 3.14Å; L171-L178 HydrophobicContact CD2-CB 4.19Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; L171-Q179 PolarHBondContact O-NE2 2.84Å
172E96.2Very high93.4Very high102 Ų10271.7 Ų71.748%0.47734%0.339SS..Hα-helixtrans-72.5-49.7174.1-70.1-66.2179.100111.6W106 R168 R169 Y170 G174 K175W106-E172 HydrophobicContact CH2-CG 4.16Å; W106-E172 WeakPolarHBondContact CH2-OE1 3.25Å; W106-E172 HydrophobicContact CZ3-CG 4.08Å; W106-E172 VanDerWaalsContact CZ3-OE1 3.25Å; W106-E172 WeakPolarHBondContact CZ3-OE1 3.34Å; R168-E172 WeakPolarHBondContact O-CG 3.32Å; R168-E172 PolarHBondContact O-N 3.16Å; R169-E172 PolarHBondContact O-N 3.3Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.17Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.3Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3Å
173N95.4Very high93.1Very high43 Ų4372.6 Ų72.623%0.2334%0.339CS..Hα-helixtrans-60.3-41178.7-67.8-5.3000111.8Q53 E54 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 3.48Å; Q53-N173 PolarHBondContact NE2-OD1 2.96Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.12Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.18Å; R169-N173 PolarHBondContact O-OD1 3.42Å; Y170-N173 PolarHBondContact O-N 3.15Å
174G95.9Very high92.8Very high2 Ų276.6 Ų76.62%0.02136%0.358CS..THydrogen-bonded Turntrans-97.717-176.500000114.3W50 Y170 E172 E176 T177 L178W50-G174 VanDerWaalsContact CG-CA 3.47Å; Y170-G174 WeakPolarHBondContact O-CA 3.5Å; Y170-G174 PolarHBondContact O-N 3.27Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.18Å; G174-E176 VanDerWaalsContact O-N 3.13Å; G174-T177 WeakPolarHBondContact O-CA 2.84Å; G174-T177 PolarHBondContact O-N 3.3Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.41Å; G174-L178 PolarHBondContact O-N 3.11Å
175K94.4Very high92.5Very high118 Ų11880.8 Ų80.851%0.51338%0.377SS..Hα-helixtrans-48.3-45.9-171.5-177.9174.7-176.2173.60113.8L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.37Å; L171-K175 VanDerWaalsContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3Å; K175-T177 PolarHBondContact O-N 2.86Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 2.98Å; K175-Q179 VanDerWaalsContact O-N 3.09Å
176E92.1Very high92.1Very high165 Ų16578.3 Ų78.377%0.77137%0.365SS*.Hα-helixtrans-65.9-20.3-179.4-63.6-171.7167.300113.9G174 R180G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.18Å; G174-E176 VanDerWaalsContact O-N 3.13Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 PolarHBondContact O-NE 3.05Å; E176-R180 PolarHBondContact O-NH2 3.1Å
177T91.3Very high91.7Very high61 Ų6179.1 Ų79.137%0.37437%0.373SS..Hα-helixtrans-100.9-46.3179.5-570000111.3G174 K175G174-T177 WeakPolarHBondContact O-CA 2.84Å; G174-T177 PolarHBondContact O-N 3.3Å; K175-T177 PolarHBondContact O-N 2.86Å
178L92.6Very high91.2Very high17 Ų1784.8 Ų84.89%0.08940%0.4CS..Hα-helixtrans-88-20.4-168-59.9171.5000113.7V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.31Å; V27-L178 HydrophobicContact CG1-CD1 3.8Å; V27-L178 HydrophobicContact CG1-CD2 4.18Å; T30-L178 HydrophobicContact CG2-CD2 4.19Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CG 4.49Å; Y170-L178 WeakPolarHBondContact O-CD1 3.32Å; L171-L178 HydrophobicContact CD2-CB 4.19Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.41Å; G174-L178 PolarHBondContact O-N 3.11Å
179Q90Very high90.6Very high62 Ų6283.9 Ų83.929%0.2940%0.403SS..THydrogen-bonded Turntrans-114.726.3-177.6-55.4-176.93600112.3L171 K175 T181L171-Q179 PolarHBondContact O-NE2 2.84Å; K175-Q179 HydrophobicContact CG-CB 4.49Å; K175-Q179 WeakPolarHBondContact O-CB 3.45Å; K175-Q179 PolarHBondContact O-N 2.98Å; K175-Q179 VanDerWaalsContact O-N 3.09Å; Q179-T181 PolarHBondContact O-N 3.47Å
180R82Confident90.1Very high191 Ų19181.4 Ų81.472%0.72140%0.401SS*.  trans-65.9127.1171.9-68-174.7178.9173.73.5108.8E176E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 PolarHBondContact O-NE 3.05Å; E176-R180 PolarHBondContact O-NH2 3.1Å
181T55.4Low89.3Confident215 Ų21588.7 Ų88.7100%1.31944%0.437SS*.  trans-870175.618.20000111Q179Q179-T181 PolarHBondContact O-N 3.47Å

Retrieved 181 of 181 residues in 55.1 ms (Link to these results)

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