A0A060VCZ6_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCZ6, Species HUMAN (Homo sapiens, Human), Gene HLA-B, 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
1S93.9Very high98.1Very high96 Ų9637.9 Ų37.967%0.67120%0.202SC*.  01470-55.50000107.4V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.38Å
2H97.3Very high98.1Very high64 Ų6436.3 Ų36.330%0.29620%0.196SC..EExtended strand (participates in β ladder)trans-138.3165.4-177.3-65.6-77.7000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.4Å; H2-D28 IonicContact CG-OD2 3.18Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.47Å; H2-D28 PolarHBondContact ND1-OD2 3.44Å; H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.33Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 2.62Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å
3S98.4Very high97.9Very high13 Ų1338.4 Ų38.49%0.09120%0.199CC..EExtended strand (participates in β ladder)trans-141149.9-179.560.40000111.9R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.11Å; S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; S3-D28 PolarHBondContact N-OD1 3.2Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 2.66Å; S3-C100 WeakPolarHBondContact CA-O 3.46Å; S3-D101 WeakPolarHBondContact CB-OD1 3.4Å
4M98.7Very high97.5Very high1 Ų139.8 Ų39.81%0.00521%0.212CC..EExtended strand (participates in β ladder)trans-123.9128.4167.7-170.8167.262.900108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.08Å; M4-Y6 HydrophobicContact SD-CE2 4.08Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.32Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.37Å; M4-G99 CarbonylContact O-C 3.44Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; M4-C100 PolarHBondContact N-O 3.42Å; M4-C100 PolarHBondContact O-N 2.81Å; M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 WeakPolarHBondContact CE-O 3.2Å; M4-C163 VanDerWaalsContact CE-SG 3.53Å; M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å
5R98.7Very high97.1Very high63 Ų6343.2 Ų43.224%0.23826%0.26CS..EExtended strand (participates in β ladder)trans-134.3136.4179.7-67.5-175.8177.675.615.7111.1S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 3.11Å; R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; R5-Y26 PolarHBondContact N-O 3.37Å; R5-Y26 PolarHBondContact O-N 3.3Å; R5-M97 HydrophobicContact CB-SD 4.42Å; R5-M97 HydrophobicContact CG-SD 4.09Å; R5-Y98 WeakPolarHBondContact CA-O 3.29Å; R5-D101 IonicContact CZ-OD1 3.93Å; R5-D101 IonicContact NH1-OD1 3.02Å; R5-D101 IonicContact NH2-OD1 2.63Å; R5-D101 PolarHBondContact NH2-OD1 2.9Å; R5-D101 IonicContact NH2-OD2 2.69Å
6Y98.8Very high96.7Very high10 Ų1053.9 Ų53.94%0.03929%0.294CS..EExtended strand (participates in β ladder)trans-111.6139.9167.6-69-89000109.2M4 V24 F32 V33 Y66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.17Å; M4-Y6 HydrophobicContact CG-CE2 4.08Å; M4-Y6 HydrophobicContact SD-CE2 4.08Å; Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-Y66 VanDerWaalsContact CE1-OH 3.3Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.39Å; Y6-M97 WeakPolarHBondContact O-CA 3.16Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.48Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.75Å; Y6-Y98 HydrophobicContact CD2-CE2 3.75Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.19Å; Y6-Y98 PolarHBondContact O-N 2.92Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.8Very high96.4Very high80 Ų8054.2 Ų54.235%0.35131%0.313SS..EExtended strand (participates in β ladder)trans-124.2120.1178.3-59-96.9000109R5 S23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-S23 WeakPolarHBondContact O-CA 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.91Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; 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 4.49Å; F7-S96 WeakPolarHBondContact CA-O 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.59Å; F7-M97 HydrophobicContact CE1-CB 4.1Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.36Å; F7-M97 HydrophobicContact CZ-CG 3.91Å
8Y98.8Very high96.2Very high9 Ų956.2 Ų56.24%0.03532%0.319CS..EExtended strand (participates in β ladder)trans-104.7142.9174.8-58.2-14.1000109.9F21 I22 S23 Y66 Q69 Q95 S96 Y98Y8-F21 HydrophobicContact CD1-CE2 4.49Å; Y8-F21 AromaticContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD2-CE2 4.05Å; Y8-F21 HydrophobicContact CD2-CZ 4.09Å; Y8-F21 HydrophobicContact CE1-CZ 4.33Å; Y8-F21 HydrophobicContact CE2-CZ 4.4Å; Y8-F21 AromaticContact CG-CE2 3.91Å; Y8-F21 HydrophobicContact CG-CE2 3.91Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.34Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.3Å; Y8-Y66 HydrophobicContact CE1-CD1 4.05Å; Y8-Y66 AromaticContact CE1-CE1 3.57Å; Y8-Y66 HydrophobicContact CE1-CE1 3.57Å; Y8-Y66 AromaticContact CZ-CE1 3.72Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.25Å; Y8-Q69 HydrophobicContact CD2-CG 3.77Å; Y8-Q69 HydrophobicContact CE2-CG 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; Y8-S96 WeakPolarHBondContact CB-OG 3.17Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.45Å; Y8-S96 PolarHBondContact N-O 2.84Å; Y8-S96 PolarHBondContact O-N 3.16Å; Y8-S96 VanDerWaalsContact O-N 3.08Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 AromaticContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE2-CD1 4.48Å; Y8-Y98 AromaticContact CE2-CE1 3.6Å; Y8-Y98 HydrophobicContact CE2-CE1 3.6Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 3.14Å
9T98.8Very high96.3Very high39 Ų3954.6 Ų54.624%0.23931%0.311CS..EExtended strand (participates in β ladder)trans-140.1120.5173.5-62.90000109.2V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 4Å; T9-F21 WeakPolarHBondContact O-CA 3.41Å; T9-I22 PolarHBondContact N-O 3.45Å; T9-I22 PolarHBondContact O-N 3.39Å; T9-T93 HydrophobicContact CG2-CG2 4.06Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å
10S98.7Very high96.4Very high1 Ų156.2 Ų56.21%0.00731%0.312CS..EExtended strand (participates in β ladder)trans-119116.8179.7-79.70000110.3R20 F21 D73 T93 L94S10-R20 CarbonylContact C-O 3.49Å; S10-R20 VanDerWaalsContact CA-O 3.24Å; S10-R20 WeakPolarHBondContact CA-O 3.41Å; S10-F21 VanDerWaalsContact OG-CD2 3.28Å; S10-F21 WeakPolarHBondContact OG-CD2 3.12Å; S10-D73 WeakPolarHBondContact CB-OD2 2.97Å; S10-D73 WeakPolarHBondContact OG-CB 3.27Å; S10-D73 PolarHBondContact OG-OD2 2.87Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.3Å; S10-L94 PolarHBondContact N-O 2.87Å; S10-L94 PolarHBondContact O-N 2.83Å
11V98.5Very high96.5Very high41 Ų4153.6 Ų53.625%0.24830%0.297CS..EExtended strand (participates in β ladder)trans-115.5116-176.6-173.90000109.6T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.07Å; V11-P19 WeakPolarHBondContact O-CB 3.46Å; V11-R20 PolarHBondContact N-O 3.42Å; V11-R20 PolarHBondContact O-N 3.42Å; V11-H92 WeakPolarHBondContact CA-O 3.4Å; V11-T93 HydrophobicContact CG2-CG2 4.1Å
12S97.9Very high96.7Very high18 Ų1850.7 Ų50.713%0.12627%0.274CS..  trans-70.9142.9173.777.10000110.8S91 H92S12-S91 WeakPolarHBondContact O-CB 3.44Å; S12-S91 PolarHBondContact O-OG 3.35Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 2.73Å
13R95.7Very high96.8Very high64 Ų6447.6 Ų47.624%0.24226%0.26CS..  trans-135.274.6-174.6-58.8176.5-69.5-170.7-8.3110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.39Å; R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.93Å; R13-E18 PolarHBondContact NE-O 3.29Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.34Å; R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 3.68Å; R13-D38 IonicContact NH1-OD1 3.45Å; R13-D38 PolarHBondContact NH1-OD1 2.92Å; R13-D38 IonicContact NH1-OD2 3.83Å; R13-D38 PolarHBondContact NH1-OD2 3.44Å; R13-D38 IonicContact NH2-OD1 2.76Å; R13-D38 PolarHBondContact NH2-OD1 2.78Å; R13-D38 IonicContact NH2-OD2 3.59Å
14P91.9Very high96.8Very high58 Ų5848.1 Ų48.138%0.37726%0.262SS..THydrogen-bonded Turntrans-49.9129.8-179-26.434.2000112R16 E88 G90P14-R16 PolarHBondContact O-N 2.76Å; P14-E88 WeakPolarHBondContact CB-O 3.29Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; P14-G90 WeakPolarHBondContact CG-O 3.13Å
15G91.1Very high96.8Very high91 Ų9148 Ų4894%0.93826%0.262SS*.THydrogen-bonded Turntrans73.92.8-178.400000116R13R13-G15 PolarHBondContact O-N 3.39Å
16R91.4Very high96.8Very high214 Ų21448.4 Ų48.481%0.80826%0.263SS*.SBendtrans-125.522.7179.5-57.7-174.2179.5-174.20.1113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.93Å; P14-R16 PolarHBondContact O-N 2.76Å
17G90.7Very high96.8Very high59 Ų5947.9 Ų47.961%0.60826%0.262SS*.SBendtrans94.2-154.2178.100000113.5
18E93.8Very high96.7Very high91 Ų9145.9 Ų45.943%0.42526%0.255SS..SBendtrans-73.3158.5-176-64.3-57.4161.500112.8R13 R20 R74R13-E18 PolarHBondContact NE-O 3.29Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.34Å; E18-R20 PolarHBondContact O-N 3.05Å; E18-R74 VanDerWaalsContact CD-NH2 3.28Å; E18-R74 IonicContact OE1-CZ 3.33Å; E18-R74 IonicContact OE1-NE 3.86Å; E18-R74 PolarHBondContact OE1-NE 3.37Å; E18-R74 IonicContact OE1-NH1 3.22Å; E18-R74 IonicContact OE1-NH2 2.72Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 VanDerWaalsContact OE2-CD 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.36Å; E18-R74 IonicContact OE2-CZ 2.63Å; E18-R74 IonicContact OE2-NE 3.61Å; E18-R74 PolarHBondContact OE2-NE 2.81Å; E18-R74 IonicContact OE2-NH2 3.99Å; E18-R74 PolarHBondContact OE2-NH2 2.94Å
19P97Very high96.5Very high25 Ų2553 Ų5316%0.16229%0.293CS..PPolyproline II helixtrans-53139.9171.7-25.335.1000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.07Å; V11-P19 WeakPolarHBondContact O-CB 3.46Å; P19-R74 HydrophobicContact CG-CB 4.26Å; P19-R74 HydrophobicContact CG-CG 4.19Å; P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.75Å
20R98.3Very high96.4Very high86 Ų8653.7 Ų53.733%0.32530%0.297SS..EExtended strand (participates in β ladder)trans-80.2126.1170.7-173.3178.5-177-179.8-2.7108.4S10 V11 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.49Å; S10-R20 VanDerWaalsContact CA-O 3.24Å; S10-R20 WeakPolarHBondContact CA-O 3.41Å; V11-R20 PolarHBondContact N-O 3.42Å; V11-R20 PolarHBondContact O-N 3.42Å; E18-R20 PolarHBondContact O-N 3.05Å; R20-I22 HydrophobicContact CG-CG1 4.29Å; R20-D36 IonicContact CZ-OD1 3.69Å; R20-D36 IonicContact CZ-OD2 3.72Å; R20-D36 IonicContact NE-OD1 3.92Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.56Å; R20-D36 PolarHBondContact NH2-OD1 3.35Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.41Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 2.74Å
21F98.8Very high96.4Very high2 Ų256.3 Ų56.31%0.00931%0.309CS..EExtended strand (participates in β ladder)trans-107.1128.9172.5174.8-88.5000109.8Y8 T9 S10 F35 S37 Y66 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CE2 4.49Å; Y8-F21 AromaticContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD1-CZ 3.97Å; Y8-F21 HydrophobicContact CD2-CE2 4.05Å; Y8-F21 HydrophobicContact CD2-CZ 4.09Å; Y8-F21 HydrophobicContact CE1-CZ 4.33Å; Y8-F21 HydrophobicContact CE2-CZ 4.4Å; Y8-F21 AromaticContact CG-CE2 3.91Å; Y8-F21 HydrophobicContact CG-CE2 3.91Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; T9-F21 WeakPolarHBondContact O-CA 3.41Å; S10-F21 VanDerWaalsContact OG-CD2 3.28Å; S10-F21 WeakPolarHBondContact OG-CD2 3.12Å; F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.82Å; F21-F35 HydrophobicContact CE1-CD1 3.82Å; F21-F35 HydrophobicContact CE1-CE1 4.26Å; F21-S37 PolarHBondContact N-OG 2.9Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.35Å; F21-Y66 AromaticContact CE1-CD1 3.98Å; F21-Y66 HydrophobicContact CE1-CD1 3.98Å; F21-Y66 HydrophobicContact CE1-CG 4.28Å; F21-Y66 HydrophobicContact CZ-CD1 4.09Å; F21-Q69 HydrophobicContact CE2-CB 4.2Å; F21-Q69 HydrophobicContact CE2-CG 3.59Å; F21-Q69 HydrophobicContact CZ-CB 4.1Å; F21-Q69 HydrophobicContact CZ-CG 3.81Å; F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 4.07Å; F21-A70 HydrophobicContact CD2-CB 4.23Å; F21-A70 HydrophobicContact CG-CB 3.71Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 2.9Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.14Å
22I98.8Very high96.4Very high35 Ų3554.3 Ų54.318%0.17930%0.298CS..EExtended strand (participates in β ladder)trans-124.6134172.1-61.8171000107.9Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; T9-I22 PolarHBondContact N-O 3.45Å; T9-I22 PolarHBondContact O-N 3.39Å; R20-I22 HydrophobicContact CG-CG1 4.29Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.22Å
23S98.8Very high96.4Very high0 Ų053.5 Ų53.50%029%0.292CS..EExtended strand (participates in β ladder)trans-119.5140.5166.6166.70000109.7F7 Y8 R34 F35 Y66F7-S23 WeakPolarHBondContact O-CA 3.37Å; Y8-S23 WeakPolarHBondContact CD1-OG 3.34Å; Y8-S23 WeakPolarHBondContact CE1-OG 3.3Å; S23-R34 CarbonylContact O-C 3.56Å; S23-R34 WeakPolarHBondContact O-CA 3.37Å; S23-F35 PolarHBondContact N-O 3.27Å; S23-F35 PolarHBondContact O-N 3.1Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.3Å
24V98.9Very high96.5Very high23 Ų2353.3 Ų53.314%0.13929%0.291CS..EExtended strand (participates in β ladder)trans-134.5139.4168.1-63.80000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.91Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.12Å
25G98.8Very high96.9Very high0 Ų050.7 Ų50.70%027%0.274CS..EExtended strand (participates in β ladder)trans-114.5139.8177.400000111.4R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; G25-Q31 WeakPolarHBondContact O-CA 3.2Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.02Å; G25-V33 PolarHBondContact N-O 2.76Å; G25-V33 VanDerWaalsContact N-O 3.13Å
26Y98.7Very high97.2Very high70 Ų7047.4 Ų47.428%0.27524%0.235SC..EExtended strand (participates in β ladder)trans-125.2138.1178.4-76.7-100.2000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.32Å; R5-Y26 PolarHBondContact N-O 3.37Å; R5-Y26 PolarHBondContact O-N 3.3Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; 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 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.42Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.16Å; Y26-Q31 HydrophobicContact CE2-CG 4Å
27V98.2Very high97.6Very high0 Ų038.9 Ų38.90%021%0.208CC..EExtended strand (participates in β ladder)trans-109.2118.61581720000105.9S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.33Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; V27-D29 PolarHBondContact O-N 2.74Å; V27-T30 PolarHBondContact N-O 3.25Å; V27-T30 WeakPolarHBondContact O-CB 3.5Å; V27-T30 PolarHBondContact O-N 2.74Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.29Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.29Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4Å; V27-L178 HydrophobicContact CG1-CD1 4.16Å
28D96.5Very high97.9Very high38 Ų3839.6 Ų39.620%0.20320%0.197CC..THydrogen-bonded Turntrans48.7-124.5-165.1-56.7-39.5000110.5H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.4Å; H2-D28 IonicContact CG-OD2 3.18Å; H2-D28 IonicContact ND1-OD1 2.77Å; H2-D28 IonicContact ND1-OD2 3.47Å; H2-D28 PolarHBondContact ND1-OD2 3.44Å; S3-D28 PolarHBondContact N-OD1 3.2Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 2.66Å
29D95.7Very high98Very high158 Ų15837 Ų3785%0.84519%0.192SC*.THydrogen-bonded Turntrans-93.58.4178.4-61.2-51000113.2V27V27-D29 PolarHBondContact O-N 2.74Å
30T96.8Very high98Very high54 Ų5441.4 Ų41.433%0.33123%0.23SC..EExtended strand (participates in β ladder)trans-101.6113.2-177.7-590000111.4Y26 V27 F32 A48Y26-T30 WeakPolarHBondContact CA-O 3.42Å; V27-T30 PolarHBondContact N-O 3.25Å; V27-T30 WeakPolarHBondContact O-CB 3.5Å; V27-T30 PolarHBondContact O-N 2.74Å; T30-F32 PolarHBondContact O-N 2.89Å; T30-A48 HydrophobicContact CG2-CB 4.42Å
31Q98.2Very high97.9Very high55 Ų5541 Ų4126%0.25724%0.241SC..EExtended strand (participates in β ladder)trans-65.9126.2170.7-167.5-176.2-3.800110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.36Å; Y26-Q31 HydrophobicContact CE2-CB 4.16Å; Y26-Q31 HydrophobicContact CE2-CG 4Å; Q31-V33 PolarHBondContact NE2-O 2.81Å; Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.58Å
32F98.1Very high97.9Very high0 Ų042.7 Ų42.70%025%0.252CS..EExtended strand (participates in β ladder)trans-118.3-21.4-178.275.7-82.8000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.47Å; M4-F32 HydrophobicContact SD-CZ 4.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.83Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.19Å; G25-F32 PolarHBondContact O-N 3.02Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; T30-F32 PolarHBondContact O-N 2.89Å; F32-R47 PolarHBondContact O-N 3.06Å; F32-A48 HydrophobicContact CB-CB 4.04Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.04Å; F32-W50 AromaticContact CD2-CH2 3.57Å; F32-W50 HydrophobicContact CD2-CH2 3.57Å; F32-W50 AromaticContact CD2-CZ3 3.95Å; F32-W50 HydrophobicContact CD2-CZ3 3.95Å; F32-W50 HydrophobicContact CE2-CH2 4.43Å; F32-W50 AromaticContact CG-CH2 3.35Å; F32-W50 HydrophobicContact CG-CH2 3.35Å; F32-W50 AromaticContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.21Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; F32-Y170 HydrophobicContact CE2-CD2 4.14Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.16Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å
33V98.6Very high97.9Very high0 Ų048 Ų480%027%0.269CS..EExtended strand (participates in β ladder)trans-141.8157.6177-73.30000112.9Y6 V24 G25 Q31 E44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.37Å; G25-V33 PolarHBondContact N-O 2.76Å; G25-V33 VanDerWaalsContact N-O 3.13Å; Q31-V33 PolarHBondContact NE2-O 2.81Å; V33-E44 HydrophobicContact CB-CG 3.95Å; V33-E44 VanDerWaalsContact CB-OE1 3.22Å; V33-E44 WeakPolarHBondContact CB-OE1 3.5Å; V33-E44 HydrophobicContact CG1-CG 4.16Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.26Å; V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.7Very high97.8Very high61 Ų6148.2 Ų48.223%0.2327%0.27CS..EExtended strand (participates in β ladder)trans-148.1141172.8-179.7177.7173.484.95.6111.1S23 V24 D36 E44 E45 R47S23-R34 CarbonylContact O-C 3.56Å; S23-R34 WeakPolarHBondContact O-CA 3.37Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.12Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.66Å; R34-D36 PolarHBondContact NH2-OD2 2.9Å; R34-E44 WeakPolarHBondContact O-CA 3.22Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 3.21Å; R34-R47 HydrophobicContact CB-CG 3.93Å
35F98.8Very high97.8Very high3 Ų350 Ų501%0.01328%0.277CS..EExtended strand (participates in β ladder)trans-125.1143.4164.4178.3-82.4000110F21 I22 S23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.63Å; F21-F35 HydrophobicContact CD1-CD1 3.63Å; F21-F35 AromaticContact CD1-CE1 3.77Å; F21-F35 HydrophobicContact CD1-CE1 3.77Å; F21-F35 AromaticContact CE1-CD1 3.82Å; F21-F35 HydrophobicContact CE1-CD1 3.82Å; F21-F35 HydrophobicContact CE1-CE1 4.26Å; I22-F35 WeakPolarHBondContact CA-O 3.22Å; S23-F35 PolarHBondContact N-O 3.27Å; S23-F35 PolarHBondContact O-N 3.1Å; F35-P42 HydrophobicContact CE2-CB 4.07Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.27Å; F35-T63 HydrophobicContact CE2-CG2 4.46Å; F35-Y66 HydrophobicContact CB-CD2 3.94Å; F35-Y66 HydrophobicContact CB-CG 4.05Å; F35-Y66 HydrophobicContact CD1-CG 4.49Å; F35-Y66 HydrophobicContact CD2-CD2 4.12Å; F35-Y66 HydrophobicContact CD2-CG 4.29Å; F35-Y66 HydrophobicContact CG-CD2 4.14Å; F35-Y66 HydrophobicContact CG-CG 4.04Å; F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.01Å
36D98.7Very high97.8Very high22 Ų2252.4 Ų52.412%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-139.8118.9175.6-161.3-30.8000110.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.69Å; R20-D36 IonicContact CZ-OD2 3.72Å; R20-D36 IonicContact NE-OD1 3.92Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.6Å; R20-D36 IonicContact NH2-OD1 3.56Å; R20-D36 PolarHBondContact NH2-OD1 3.35Å; R20-D36 IonicContact NH2-OD2 3.53Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.66Å; R34-D36 PolarHBondContact NH2-OD2 2.9Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 3.02Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.37Å; D36-A39 PolarHBondContact O-N 2.85Å
37S98.3Very high97.7Very high34 Ų3454.6 Ų54.624%0.23830%0.301CS..THydrogen-bonded Turntrans-66.6-21.2-178.469.30000113.5F21 P42F21-S37 PolarHBondContact N-OG 2.9Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.35Å; S37-P42 WeakPolarHBondContact O-CG 3.45Å
38D97.3Very high97.6Very high74 Ų7454.9 Ų54.940%0.39630%0.303SS..THydrogen-bonded Turntrans-88.2-3.2179.7-79.75.8000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.97Å; R13-D38 IonicContact CZ-OD2 3.68Å; R13-D38 IonicContact NH1-OD1 3.45Å; R13-D38 PolarHBondContact NH1-OD1 2.92Å; R13-D38 IonicContact NH1-OD2 3.83Å; R13-D38 PolarHBondContact NH1-OD2 3.44Å; R13-D38 IonicContact NH2-OD1 2.76Å; R13-D38 PolarHBondContact NH2-OD1 2.78Å; R13-D38 IonicContact NH2-OD2 3.59Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.41Å; R20-D38 HydrophobicContact CG-CB 4.36Å; R20-D38 IonicContact NE-OD2 2.74Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 3.02Å
39A97.1Very high97.5Very high37 Ų3756.6 Ų56.631%0.30632%0.316SS..SBendtrans-62.2150175.200000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.37Å; D36-A39 PolarHBondContact O-N 2.85Å; A39-S41 PolarHBondContact O-N 3.17Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.27Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å
40A96.8Very high97.4Very high118 Ų11849.8 Ų49.898%0.97528%0.278SS*.SBendtrans-59.4-30178.200000112.8
41S96.8Very high97.4Very high78 Ų7847.2 Ų47.255%0.54526%0.263SS..SBendtrans-133.289.6170.6-170.30000108.5A39 R43A39-S41 PolarHBondContact O-N 3.17Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 3.39Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.5Very high97.2Very high36 Ų3650.5 Ų50.523%0.23428%0.278CS..  trans-64.5113.3-176.6-23.735.1000111.6F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4.07Å; F35-P42 HydrophobicContact CZ-CB 3.79Å; S37-P42 WeakPolarHBondContact O-CG 3.45Å; A39-P42 WeakPolarHBondContact O-CD 3.27Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.41Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å; P42-K67 PolarHBondContact O-NZ 3.07Å
43R98.2Very high97Very high146 Ų14656 Ų5655%0.55130%0.304SS*.  trans-148.4160176.863.1-177.2167.7-179.1-3.3109.6F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.27Å; S41-R43 PolarHBondContact O-N 3.39Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 HydrophobicContact CG-CG 4.09Å; R43-T63 HydrophobicContact CB-CG2 4.16Å
44E98.3Very high96.9Very high5 Ų556.7 Ų56.72%0.02331%0.307CS..  trans-74.5137.3168.2-167.6167.2-13900110.1V33 R34 W59 N62 T63 Y66V33-E44 HydrophobicContact CB-CG 3.95Å; V33-E44 VanDerWaalsContact CB-OE1 3.22Å; V33-E44 WeakPolarHBondContact CB-OE1 3.5Å; V33-E44 HydrophobicContact CG1-CG 4.16Å; V33-E44 WeakPolarHBondContact CG2-OE1 3.32Å; R34-E44 WeakPolarHBondContact O-CA 3.22Å; E44-W59 HydrophobicContact CB-CE3 4.31Å; E44-W59 HydrophobicContact CG-CE3 4.38Å; E44-W59 HydrophobicContact CG-CZ3 4.12Å; E44-N62 WeakPolarHBondContact OE2-CB 3.42Å; E44-T63 PolarHBondContact N-OG1 3.39Å; E44-Y66 HydrophobicContact CB-CD2 4.28Å; E44-Y66 HydrophobicContact CB-CE2 4.18Å; E44-Y66 HydrophobicContact CG-CE2 4.03Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.47Å; E44-Y66 VanDerWaalsContact OE1-CZ 3.24Å; E44-Y66 PolarHBondContact OE1-OH 3.08Å; E44-Y66 VanDerWaalsContact OE2-CE2 3.29Å; E44-Y66 WeakPolarHBondContact OE2-CE2 3.06Å
45E98.3Very high96.8Very high61 Ų6155.2 Ų55.229%0.28531%0.311SS..EExtended strand (participates in β ladder)trans-124139.3-173.9-61.2-178.7147.400110.7V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.38Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 3.21Å; R43-E45 HydrophobicContact CG-CG 4.09Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.7Å; E45-R47 PolarHBondContact OE2-NH2 3.27Å
46P98.1Very high96.7Very high50 Ų5059 Ų5933%0.32534%0.336SS..EExtended strand (participates in β ladder)trans-66.3144174.329.6-35.4000110.9I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.49Å
47R97.9Very high96.7Very high117 Ų11764.6 Ų64.644%0.44236%0.361SS..  trans-126.9-3174.4-58.6-64.6169.9179.2-1.5113.1Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.2Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.58Å; F32-R47 PolarHBondContact O-N 3.06Å; R34-R47 HydrophobicContact CB-CG 3.93Å; E45-R47 IonicContact OE2-CZ 2.73Å; E45-R47 IonicContact OE2-NH2 3.7Å; E45-R47 PolarHBondContact OE2-NH2 3.27Å
48A95.4Very high96.7Very high5 Ų563.5 Ų63.54%0.04135%0.352CS..SBendtrans-134.6144.7172.100000110.9T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.42Å; F32-A48 HydrophobicContact CB-CB 4.04Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.12Å; A48-W50 PolarHBondContact O-N 2.87Å; A48-I51 WeakPolarHBondContact O-CG2 3.48Å; A48-I51 PolarHBondContact O-N 3.19Å
49P94.3Very high96.7Very high74 Ų7461.8 Ų61.848%0.48134%0.34SS..G310 helixtrans-61.2-31.2-176.5-26.935.7000114.6I51 E52P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.13Å; P49-E52 WeakPolarHBondContact O-CB 3.15Å; P49-E52 PolarHBondContact O-N 3.06Å
50W93.6Very high96.8Very high15 Ų1565.1 Ų65.16%0.05735%0.353CS..G310 helixtrans-74.1-15.2-176.154-106.5000113.6V27 F32 A48 Q53 Y170 N173V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.29Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.29Å; F32-W50 HydrophobicContact CB-CH2 3.19Å; F32-W50 HydrophobicContact CB-CZ2 3.27Å; F32-W50 HydrophobicContact CB-CZ3 4.09Å; F32-W50 HydrophobicContact CD1-CH2 4.04Å; F32-W50 AromaticContact CD2-CH2 3.57Å; F32-W50 HydrophobicContact CD2-CH2 3.57Å; F32-W50 AromaticContact CD2-CZ3 3.95Å; F32-W50 HydrophobicContact CD2-CZ3 3.95Å; F32-W50 HydrophobicContact CE2-CH2 4.43Å; F32-W50 AromaticContact CG-CH2 3.35Å; F32-W50 HydrophobicContact CG-CH2 3.35Å; F32-W50 AromaticContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ2 3.93Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; A48-W50 VanDerWaalsContact C-N 3.26Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.12Å; A48-W50 PolarHBondContact O-N 2.87Å; W50-Q53 WeakPolarHBondContact O-CG 3.28Å; W50-Y170 HydrophobicContact CE3-CD1 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.04Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.34Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; W50-N173 HydrophobicContact CB-CB 4.48Å
51I96.2Very high96.8Very high0 Ų064.9 Ų64.90%033%0.326CS..G310 helixtrans-86.5-19.4174.5-163.972000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.96Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.21Å; F32-I51 VanDerWaalsContact O-CG2 3.27Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; V33-I51 HydrophobicContact CG1-CG1 4.26Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 WeakPolarHBondContact O-CG2 3.48Å; A48-I51 PolarHBondContact O-N 3.19Å; P49-I51 VanDerWaalsContact C-N 3.27Å; P49-I51 PolarHBondContact O-N 3.13Å; I51-Q53 PolarHBondContact O-N 3.46Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.06Å; I51-E54 WeakPolarHBondContact O-CG 3.07Å; I51-E54 PolarHBondContact O-N 3.25Å; I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CG1-CH2 3.69Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.91Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E94.4Very high96.9Very high125 Ų12561.9 Ų61.958%0.58430%0.304SS*.THydrogen-bonded Turntrans-63-19.6-178.4-64.7179-165.900113.5P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.84Å; P46-E52 HydrophobicContact CG-CG 4.08Å; P49-E52 WeakPolarHBondContact O-CB 3.15Å; P49-E52 PolarHBondContact O-N 3.06Å; E52-E54 VanDerWaalsContact C-N 3.25Å; E52-E54 PolarHBondContact O-N 3.19Å
53Q93.9Very high96.9Very high116 Ų11660.6 Ų60.654%0.54230%0.296SS..THydrogen-bonded Turntrans-74.2-12.8175.672.3-176.934.400113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.28Å; I51-Q53 PolarHBondContact O-N 3.46Å; I51-Q53 VanDerWaalsContact O-N 3.09Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 PolarHBondContact NE2-OD1 3.38Å
54E96.3Very high97Very high13 Ų1359.1 Ų59.16%0.06130%0.295CS..SBendtrans-66.9139.1175.6-64.4-60.216100110.8I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.06Å; I51-E54 WeakPolarHBondContact O-CG 3.07Å; I51-E54 PolarHBondContact O-N 3.25Å; E52-E54 VanDerWaalsContact C-N 3.25Å; E52-E54 PolarHBondContact O-N 3.19Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.16Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.39Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; E54-W59 PolarHBondContact O-NE1 3.42Å; E54-R169 IonicContact OE1-CZ 3.55Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 2.95Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 2.83Å; E54-R169 IonicContact OE2-CZ 3.51Å; E54-R169 IonicContact OE2-NE 3.71Å; E54-R169 PolarHBondContact OE2-NE 2.83Å; E54-R169 IonicContact OE2-NH2 3.01Å; E54-R169 PolarHBondContact OE2-NH2 3.02Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å
55G96.7Very high96.9Very high30 Ų3062.6 Ų62.631%0.30931%0.313SS..  trans-69.9166.4-175.600000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.01Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å
56P97.4Very high96.9Very high84 Ų8459.8 Ų59.855%0.54530%0.3SS..Hα-helixtrans-57.1-32.8-179.523.5-32.6000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.76Å; P56-W59 PolarHBondContact O-N 2.77Å; P56-D60 WeakPolarHBondContact O-CB 3.33Å; P56-D60 PolarHBondContact O-N 3.03Å
57E97.9Very high97Very high139 Ų13961.3 Ų61.365%0.6530%0.301SS*.Hα-helixtrans-62.5-34.4178.5-60.777.8-17100112.3G55 R61G55-E57 PolarHBondContact O-N 3.01Å; E57-R61 WeakPolarHBondContact O-CB 3.37Å; E57-R61 PolarHBondContact O-N 2.86Å
58Y97.7Very high97Very high11 Ų1158.5 Ų58.54%0.04330%0.303CS..Hα-helixtrans-64.3-50.3174.5172.1-91.3000110.4I51 E54 G55 P56 R61 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.26Å; E54-Y58 HydrophobicContact CB-CD1 3.7Å; E54-Y58 HydrophobicContact CB-CE1 4.34Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.16Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.39Å; E54-Y58 HydrophobicContact CG-CG 4.21Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 2.76Å; Y58-R61 PolarHBondContact O-N 3.47Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.27Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.41Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.17Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.33Å; Y58-N62 PolarHBondContact O-N 3.18Å; Y58-N62 PolarHBondContact O-ND2 3.23Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.23Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 AromaticContact CE2-CZ3 3.84Å; Y58-W166 HydrophobicContact CE2-CZ3 3.84Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.37Å; Y58-Y170 PolarHBondContact OH-OH 3.48Å
59W98.4Very high97.1Very high38 Ų3860.2 Ų60.214%0.14431%0.311CS..Hα-helixtrans-65.5-42-177.7-62.8111.1000112.4V33 E44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; E44-W59 HydrophobicContact CB-CE3 4.31Å; E44-W59 HydrophobicContact CG-CE3 4.38Å; E44-W59 HydrophobicContact CG-CZ3 4.12Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.05Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.49Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CG1-CH2 3.69Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.91Å; I51-W59 HydrophobicContact CG2-CZ2 4.33Å; I51-W59 WeakPolarHBondContact O-CZ2 3.02Å; E54-W59 PolarHBondContact O-NE1 3.42Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; P56-W59 PolarHBondContact O-N 2.77Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.69Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.4Very high97.3Very high106 Ų10657.5 Ų57.557%0.56729%0.294SS*.Hα-helixtrans-65.1-48.2177.4-76.7-20000111P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.33Å; P56-D60 PolarHBondContact O-N 3.03Å; D60-T63 PolarHBondContact O-N 3.02Å; D60-Q64 WeakPolarHBondContact O-CG 3.39Å; D60-Q64 PolarHBondContact O-N 3.28Å
61R98.1Very high97.5Very high113 Ų11361.5 Ų61.543%0.42631%0.314SS..Hα-helixtrans-59-52.7179.2-177-176.171.5168.75.2111.4E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.37Å; E57-R61 PolarHBondContact O-N 2.86Å; Y58-R61 PolarHBondContact O-N 3.47Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.83Å; R61-Q64 PolarHBondContact O-N 3.47Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 4.17Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 3.18Å
62N98Very high97.6Very high15 Ų1564.9 Ų64.98%0.0833%0.334CS..Hα-helixtrans-67.5-36.1-177.6-70.1-68.9000111.8E44 Y58 Q64 I65 Y66E44-N62 WeakPolarHBondContact OE2-CB 3.42Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.27Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.41Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.17Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.33Å; Y58-N62 PolarHBondContact O-N 3.18Å; Y58-N62 PolarHBondContact O-ND2 3.23Å; N62-Q64 VanDerWaalsContact C-N 3.28Å; N62-Q64 PolarHBondContact O-N 2.63Å; N62-I65 WeakPolarHBondContact O-CB 3.36Å; N62-I65 PolarHBondContact O-N 3.02Å; N62-I65 VanDerWaalsContact O-N 3.1Å; N62-Y66 HydrophobicContact CB-CE2 4.02Å; N62-Y66 WeakPolarHBondContact O-CD2 3.17Å; N62-Y66 PolarHBondContact O-N 3.33Å
63T98.6Very high97.8Very high10 Ų1059.1 Ų59.16%0.06131%0.308CS..Hα-helixtrans-55.5-43.1171-67.60000112.1F35 R43 E44 W59 D60 R61 K67F35-T63 HydrophobicContact CE2-CG2 4.46Å; R43-T63 HydrophobicContact CB-CG2 4.16Å; E44-T63 PolarHBondContact N-OG1 3.39Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 2.69Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 3.02Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 2.83Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.3Å; T63-K67 PolarHBondContact O-N 3.14Å; T63-K67 VanDerWaalsContact O-N 3.11Å
64Q98.6Very high97.9Very high115 Ų11556.4 Ų56.454%0.53729%0.292SS..Hα-helixtrans-67.6-38.5176.5-63.8-52.9-38.600112.3D60 R61 N62 Y66 K67 A68D60-Q64 WeakPolarHBondContact O-CG 3.39Å; D60-Q64 PolarHBondContact O-N 3.28Å; R61-Q64 PolarHBondContact O-N 3.47Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; N62-Q64 VanDerWaalsContact C-N 3.28Å; N62-Q64 PolarHBondContact O-N 2.63Å; Q64-Y66 PolarHBondContact O-N 2.7Å; Q64-K67 PolarHBondContact O-N 2.89Å; Q64-A68 PolarHBondContact O-N 2.87Å
65I97.9Very high98Very high77 Ų7761.5 Ų61.540%0.39532%0.316SS..Hα-helixtrans-57.6-49.3175.6-69.5168.8000110.5R61 N62 K67 A68 Q69R61-I65 HydrophobicContact CG-CD1 4.17Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 3.18Å; N62-I65 WeakPolarHBondContact O-CB 3.36Å; N62-I65 PolarHBondContact O-N 3.02Å; N62-I65 VanDerWaalsContact O-N 3.1Å; I65-K67 PolarHBondContact O-N 3Å; I65-A68 PolarHBondContact O-N 2.04Å; I65-Q69 WeakPolarHBondContact O-CB 3.15Å; I65-Q69 PolarHBondContact O-N 3.43Å
66Y98.4Very high98.1Very high2 Ų261.9 Ų61.91%0.00831%0.314CS..Hα-helixtrans-69.6-30.8179.5-61.9-59.4000113.8Y6 Y8 F21 S23 F35 E44 N62 Q64 Q69 A70Y6-Y66 VanDerWaalsContact CE1-OH 3.3Å; Y6-Y66 WeakPolarHBondContact CE1-OH 3.39Å; Y8-Y66 HydrophobicContact CE1-CD1 4.05Å; Y8-Y66 AromaticContact CE1-CE1 3.57Å; Y8-Y66 HydrophobicContact CE1-CE1 3.57Å; Y8-Y66 AromaticContact CZ-CE1 3.72Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.25Å; F21-Y66 AromaticContact CE1-CD1 3.98Å; F21-Y66 HydrophobicContact CE1-CD1 3.98Å; F21-Y66 HydrophobicContact CE1-CG 4.28Å; F21-Y66 HydrophobicContact CZ-CD1 4.09Å; S23-Y66 WeakPolarHBondContact OG-CE1 3.3Å; F35-Y66 HydrophobicContact CB-CD2 3.94Å; F35-Y66 HydrophobicContact CB-CG 4.05Å; F35-Y66 HydrophobicContact CD1-CG 4.49Å; F35-Y66 HydrophobicContact CD2-CD2 4.12Å; F35-Y66 HydrophobicContact CD2-CG 4.29Å; F35-Y66 HydrophobicContact CG-CD2 4.14Å; F35-Y66 HydrophobicContact CG-CG 4.04Å; E44-Y66 HydrophobicContact CB-CD2 4.28Å; E44-Y66 HydrophobicContact CB-CE2 4.18Å; E44-Y66 HydrophobicContact CG-CE2 4.03Å; E44-Y66 WeakPolarHBondContact OE1-CE2 3.47Å; E44-Y66 VanDerWaalsContact OE1-CZ 3.24Å; E44-Y66 PolarHBondContact OE1-OH 3.08Å; E44-Y66 VanDerWaalsContact OE2-CE2 3.29Å; E44-Y66 WeakPolarHBondContact OE2-CE2 3.06Å; N62-Y66 HydrophobicContact CB-CE2 4.02Å; N62-Y66 WeakPolarHBondContact O-CD2 3.17Å; N62-Y66 PolarHBondContact O-N 3.33Å; Q64-Y66 PolarHBondContact O-N 2.7Å; Y66-Q69 PolarHBondContact O-N 3.01Å; Y66-A70 WeakPolarHBondContact O-CB 3.22Å; Y66-A70 PolarHBondContact O-N 2.88Å
67K98.4Very high98.1Very high82 Ų8258.3 Ų58.336%0.35729%0.29SS..Hα-helixtrans-64.7-41.8172-76.2176.6179.2174.10111.6F35 P42 T63 Q64 I65 Q71F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.01Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å; P42-K67 PolarHBondContact O-NZ 3.07Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.3Å; T63-K67 PolarHBondContact O-N 3.14Å; T63-K67 VanDerWaalsContact O-N 3.11Å; Q64-K67 PolarHBondContact O-N 2.89Å; I65-K67 PolarHBondContact O-N 3Å; K67-Q71 PolarHBondContact O-N 2.89Å
68A98.4Very high98Very high58 Ų5857.4 Ų57.448%0.47928%0.281SS..Hα-helixtrans-64.6-46.4173.900000111Q64 I65 A70 Q71 T72Q64-A68 PolarHBondContact O-N 2.87Å; I65-A68 PolarHBondContact O-N 2.04Å; A68-A70 VanDerWaalsContact C-N 3.32Å; A68-A70 PolarHBondContact O-N 2.98Å; A68-Q71 WeakPolarHBondContact O-CB 3.39Å; A68-Q71 PolarHBondContact O-N 3.35Å; A68-T72 PolarHBondContact O-N 3.43Å; A68-T72 PolarHBondContact O-OG1 2.75Å
69Q98.3Very high98Very high42 Ų4260.8 Ų60.820%0.19630%0.3CS..Hα-helixtrans-59-41.5177.5-172.164.448.800112.3Y8 F21 I65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.77Å; Y8-Q69 HydrophobicContact CE2-CG 3.59Å; F21-Q69 HydrophobicContact CE2-CB 4.2Å; F21-Q69 HydrophobicContact CE2-CG 3.59Å; F21-Q69 HydrophobicContact CZ-CB 4.1Å; F21-Q69 HydrophobicContact CZ-CG 3.81Å; I65-Q69 WeakPolarHBondContact O-CB 3.15Å; I65-Q69 PolarHBondContact O-N 3.43Å; Y66-Q69 PolarHBondContact O-N 3.01Å; Q69-Q71 PolarHBondContact O-N 3.02Å; Q69-T72 WeakPolarHBondContact O-CB 3.29Å; Q69-T72 PolarHBondContact O-N 3.01Å; Q69-T72 VanDerWaalsContact O-N 3.11Å; Q69-D73 PolarHBondContact NE2-OD1 3Å; Q69-D73 WeakPolarHBondContact O-CB 3.01Å; Q69-D73 PolarHBondContact O-N 2.81Å
70A98.2Very high98Very high17 Ų1759.3 Ų59.314%0.1430%0.295CS..Hα-helixtrans-59.2-34.7176.300000112.5F21 Y66 A68 R74F21-A70 HydrophobicContact CB-CB 3.61Å; F21-A70 HydrophobicContact CD1-CB 4.07Å; F21-A70 HydrophobicContact CD2-CB 4.23Å; F21-A70 HydrophobicContact CG-CB 3.71Å; Y66-A70 WeakPolarHBondContact O-CB 3.22Å; Y66-A70 PolarHBondContact O-N 2.88Å; A68-A70 VanDerWaalsContact C-N 3.32Å; A68-A70 PolarHBondContact O-N 2.98Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 2.79Å; A70-R74 VanDerWaalsContact O-N 3.14Å
71Q98Very high98Very high99 Ų9957.5 Ų57.546%0.46328%0.28SS..Hα-helixtrans-72.8-41.5173.4-63.2-52.7-50.800111.9K67 A68 Q69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.89Å; A68-Q71 WeakPolarHBondContact O-CB 3.39Å; A68-Q71 PolarHBondContact O-N 3.35Å; Q69-Q71 PolarHBondContact O-N 3.02Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 3.01Å; Q71-R74 WeakPolarHBondContact O-CB 3.45Å; Q71-R74 PolarHBondContact O-N 2.65Å; Q71-E75 PolarHBondContact O-N 3.19Å; Q71-E75 VanDerWaalsContact O-N 3.13Å
72T97.9Very high97.9Very high71 Ų7154.1 Ų54.144%0.43628%0.281SS..Hα-helixtrans-59.3-44.9174.3-60.20000111.7A68 Q69 R74 E75 S76A68-T72 PolarHBondContact O-N 3.43Å; A68-T72 PolarHBondContact O-OG1 2.75Å; Q69-T72 WeakPolarHBondContact O-CB 3.29Å; Q69-T72 PolarHBondContact O-N 3.01Å; Q69-T72 VanDerWaalsContact O-N 3.11Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.86Å; T72-E75 PolarHBondContact O-N 2.87Å; T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.96Å; T72-S76 VanDerWaalsContact O-OG 3.06Å
73D97.9Very high97.9Very high4 Ų456.1 Ų56.12%0.02129%0.287CS..Hα-helixtrans-65.9-35.5178.6-80.714.9000112.3S10 F21 Q69 Q71 E75 S76 L77 L94S10-D73 WeakPolarHBondContact CB-OD2 2.97Å; S10-D73 WeakPolarHBondContact OG-CB 3.27Å; S10-D73 PolarHBondContact OG-OD2 2.87Å; F21-D73 HydrophobicContact CD2-CB 4.48Å; F21-D73 WeakPolarHBondContact CD2-OD2 2.9Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.14Å; Q69-D73 PolarHBondContact NE2-OD1 3Å; Q69-D73 WeakPolarHBondContact O-CB 3.01Å; Q69-D73 PolarHBondContact O-N 2.81Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 3.01Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.36Å; D73-S76 PolarHBondContact O-N 2.89Å; D73-L77 WeakPolarHBondContact O-CB 3.16Å; D73-L77 WeakPolarHBondContact O-CG 3.2Å; D73-L77 PolarHBondContact O-N 2.73Å; D73-L94 HydrophobicContact CB-CD2 4.43Å
74R97.6Very high97.9Very high59 Ų5959 Ų5922%0.22330%0.297CS..Hα-helixtrans-60.1-43.6173.1174.1-167.5-178-162.73111.5E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NH2 3.28Å; E18-R74 IonicContact OE1-CZ 3.33Å; E18-R74 IonicContact OE1-NE 3.86Å; E18-R74 PolarHBondContact OE1-NE 3.37Å; E18-R74 IonicContact OE1-NH1 3.22Å; E18-R74 IonicContact OE1-NH2 2.72Å; E18-R74 PolarHBondContact OE1-NH2 2.94Å; E18-R74 VanDerWaalsContact OE2-CD 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.36Å; E18-R74 IonicContact OE2-CZ 2.63Å; E18-R74 IonicContact OE2-NE 3.61Å; E18-R74 PolarHBondContact OE2-NE 2.81Å; E18-R74 IonicContact OE2-NH2 3.99Å; E18-R74 PolarHBondContact OE2-NH2 2.94Å; P19-R74 HydrophobicContact CG-CB 4.26Å; P19-R74 HydrophobicContact CG-CG 4.19Å; A70-R74 WeakPolarHBondContact O-CB 3.27Å; A70-R74 PolarHBondContact O-N 2.79Å; A70-R74 VanDerWaalsContact O-N 3.14Å; Q71-R74 WeakPolarHBondContact O-CB 3.45Å; Q71-R74 PolarHBondContact O-N 2.65Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.86Å; R74-R78 VanDerWaalsContact CZ-NH2 3.31Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.95Å
75E97.6Very high97.8Very high119 Ų11960.7 Ų60.756%0.55631%0.31SS*.Hα-helixtrans-68.9-41.8175-68.2-177.5179.600111.7Q71 T72 D73 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.19Å; Q71-E75 VanDerWaalsContact O-N 3.13Å; T72-E75 PolarHBondContact O-N 2.87Å; D73-E75 VanDerWaalsContact C-N 3.33Å; D73-E75 PolarHBondContact O-N 3.36Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.88Å; E75-R78 WeakPolarHBondContact O-CB 3.27Å; E75-R78 PolarHBondContact O-N 3.19Å; E75-R78 VanDerWaalsContact O-N 3.13Å; E75-N79 PolarHBondContact O-N 3Å; E75-N79 PolarHBondContact O-ND2 3.25Å
76S98.1Very high97.8Very high38 Ų3859.8 Ų59.827%0.26630%0.304SS..Hα-helixtrans-57.8-45.2175.4-65.40000111.8T72 D73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.5Å; T72-S76 PolarHBondContact O-N 3.02Å; T72-S76 PolarHBondContact O-OG 2.96Å; T72-S76 VanDerWaalsContact O-OG 3.06Å; D73-S76 PolarHBondContact O-N 2.89Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 3.21Å; S76-N79 PolarHBondContact O-N 3.11Å; S76-N79 VanDerWaalsContact O-N 3.16Å; S76-L80 WeakPolarHBondContact O-CB 3.15Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.45Å; S76-L80 PolarHBondContact O-N 3.46Å
77L98.3Very high97.6Very high9 Ų963.4 Ų63.45%0.04733%0.33CS..Hα-helixtrans-59.4-38175.9-78.6167.6000112.4P19 D73 E75 R81 H92 L94 Y117P19-L77 HydrophobicContact CB-CD1 3.64Å; P19-L77 HydrophobicContact CG-CD1 3.75Å; D73-L77 WeakPolarHBondContact O-CB 3.16Å; D73-L77 WeakPolarHBondContact O-CG 3.2Å; D73-L77 PolarHBondContact O-N 2.73Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.88Å; L77-R81 WeakPolarHBondContact O-CB 3.37Å; L77-R81 PolarHBondContact O-N 3.06Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.32Å; L77-L94 HydrophobicContact CD2-CB 3.73Å; L77-L94 HydrophobicContact CG-CB 4.14Å; L77-Y117 HydrophobicContact CD2-CE2 4.05Å
78R96.5Very high97.3Very high121 Ų12166 Ų6646%0.45734%0.344SS..Hα-helixtrans-67.5-43.1175.1-69.5172.4179.3162.4-0.3111.7R74 E75 S76 G82R74-R78 VanDerWaalsContact CZ-NH2 3.31Å; R74-R78 WeakPolarHBondContact O-CG 3.38Å; R74-R78 PolarHBondContact O-N 2.95Å; E75-R78 WeakPolarHBondContact O-CB 3.27Å; E75-R78 PolarHBondContact O-N 3.19Å; E75-R78 VanDerWaalsContact O-N 3.13Å; S76-R78 VanDerWaalsContact C-N 3.3Å; S76-R78 PolarHBondContact O-N 3.21Å; R78-G82 PolarHBondContact O-N 3.16Å
79N97.4Very high97Very high82 Ų8267.4 Ų67.444%0.43936%0.355SS..Hα-helixtrans-64.6-47.4178.5-71.4-30.7000111.6E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3Å; E75-N79 PolarHBondContact O-ND2 3.25Å; S76-N79 PolarHBondContact O-N 3.11Å; S76-N79 VanDerWaalsContact O-N 3.16Å; N79-R81 PolarHBondContact O-N 3.33Å; N79-G82 CarbonylContact O-C 3.58Å; N79-G82 WeakPolarHBondContact O-CA 3.09Å; N79-G82 PolarHBondContact O-N 3.28Å; N79-Y83 WeakPolarHBondContact O-CD1 3.48Å; N79-Y83 PolarHBondContact O-N 3.29Å
80L98.1Very high96.7Very high7 Ų766.4 Ų66.44%0.03736%0.356CS..Hα-helixtrans-59.5-46.9179.1-71.8165.2000111.1S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.15Å; S76-L80 VanDerWaalsContact O-CG 3.24Å; S76-L80 WeakPolarHBondContact O-CG 3.45Å; S76-L80 PolarHBondContact O-N 3.46Å; L80-G82 PolarHBondContact O-N 2.89Å; L80-Y83 PolarHBondContact O-N 2.86Å; L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 2.8Å; L80-L94 HydrophobicContact CD1-CD1 3.78Å; L80-L94 HydrophobicContact CD1-CD2 4.19Å; L80-L94 HydrophobicContact CD1-CG 4.4Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.1Å; L80-Y122 HydrophobicContact CD2-CE1 3.8Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.34Å
81R97.1Very high96.7Very high67 Ų6769 Ų6925%0.25337%0.373SS..Hα-helixtrans-53.5-41.4173.9-172.5-174.566.8170.911.3111.9L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.37Å; L77-R81 PolarHBondContact O-N 3.06Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 3.33Å; R81-N85 PolarHBondContact O-N 2.84Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.48Å; R81-Q86 PolarHBondContact O-N 2.87Å; R81-E88 IonicContact CZ-OE1 2.83Å; R81-E88 VanDerWaalsContact NH1-CG 3.33Å; R81-E88 IonicContact NH1-OE1 3.61Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 3.52Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å
82G97.3Very high96.7Very high43 Ų4365.1 Ų65.144%0.44336%0.355SS..Hα-helixtrans-65.8-44.7174.800000113.2R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.16Å; N79-G82 CarbonylContact O-C 3.58Å; N79-G82 WeakPolarHBondContact O-CA 3.09Å; N79-G82 PolarHBondContact O-N 3.28Å; L80-G82 PolarHBondContact O-N 2.89Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.83Å; G82-N85 PolarHBondContact O-N 2.86Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.07Å
83Y98Very high96.7Very high57 Ų5763.5 Ų63.522%0.22435%0.345CS..Hα-helixtrans-62.5-35.1179.6-63.9-9.1000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.48Å; N79-Y83 PolarHBondContact O-N 3.29Å; L80-Y83 PolarHBondContact O-N 2.86Å; Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.21Å; Y83-I141 HydrophobicContact CE2-CB 4.2Å; Y83-I141 HydrophobicContact CE2-CG2 4Å; Y83-I141 HydrophobicContact CG-CD1 4.14Å; Y83-K145 PolarHBondContact OH-NZ 3.43Å
84Y98Very high96.8Very high69 Ų6963.5 Ų63.527%0.27135%0.345SS..THydrogen-bonded Turntrans-92.44.2178.3-69.6-73.9000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 2.8Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.83Å; Y84-Q86 PolarHBondContact O-N 3.09Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.14Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 PolarHBondContact OH-OD2 3.48Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N96.9Very high96.8Very high151 Ų15164.3 Ų64.381%0.80735%0.351SS*.THydrogen-bonded Turntrans51.239.4-177.3-59.3-57.7000113.4R81 G82R81-N85 PolarHBondContact O-N 2.84Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 2.86Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.07Å
86Q97.2Very high96.9Very high58 Ų5859 Ų5927%0.27133%0.328SS..  trans-87.1152.4-176.3-70.9166.5-31.800112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.48Å; R81-Q86 PolarHBondContact O-N 2.87Å; Y84-Q86 PolarHBondContact O-N 3.09Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; Q86-D118 PolarHBondContact NE2-OD2 3.16Å
87S94.9Very high96.9Very high78 Ų7858 Ų5855%0.54532%0.319SS..  trans-70.9155.7-179.377.70000113A89 G90S87-A89 PolarHBondContact O-N 2.86Å; S87-G90 PolarHBondContact O-N 2.86Å
88E91.1Very high96.9Very high138 Ų13859 Ų5965%0.64532%0.322SS*.THydrogen-bonded Turntrans-71-19.2176.9-53.1-150.6121.400114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.29Å; P14-E88 VanDerWaalsContact CG-O 3.28Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; R81-E88 IonicContact CZ-OE1 2.83Å; R81-E88 VanDerWaalsContact NH1-CG 3.33Å; R81-E88 IonicContact NH1-OE1 3.61Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 3.52Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A91.9Very high97Very high86 Ų8653.2 Ų53.271%0.71130%0.3SS*.THydrogen-bonded Turntrans-79.5-14.7-178.400000113.1S87S87-A89 PolarHBondContact O-N 2.86Å
90G93.3Very high97.1Very high22 Ų2249.3 Ų49.323%0.22728%0.28CS..  trans-76.2134.1-179.800000112.7P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.13Å; S87-G90 PolarHBondContact O-N 2.86Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.07Å
91S97.3Very high97.1Very high72 Ų7250.6 Ų50.650%0.50329%0.286SS..  trans-82.7134.2164.1-179.90000108.7S12S12-S91 WeakPolarHBondContact O-CB 3.44Å; S12-S91 PolarHBondContact O-OG 3.35Å
92H98.4Very high97.2Very high16 Ų1647.5 Ų47.57%0.07428%0.275CS..  trans-132.3149.4-175.2-64.3-73.6000110.2V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.4Å; S12-H92 PolarHBondContact N-O 2.8Å; S12-H92 PolarHBondContact OG-N 2.87Å; S12-H92 PolarHBondContact OG-O 2.73Å; L77-H92 HydrophobicContact CD2-CB 4.32Å; Q86-H92 PolarHBondContact NE2-CE1 2.82Å; Q86-H92 PolarHBondContact OE1-CE1 3.42Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; G90-H92 PolarHBondContact O-CD2 3.07Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.46Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.15Å; H92-D118 IonicContact CG-OD1 2.62Å; H92-D118 IonicContact CG-OD2 3.2Å; H92-D118 IonicContact ND1-OD1 2.81Å; H92-D118 IonicContact ND1-OD2 3.53Å; H92-D118 PolarHBondContact ND1-OD2 3.04Å
93T98.7Very high97.2Very high37 Ų3745.6 Ų45.623%0.22726%0.255CS..EExtended strand (participates in β ladder)trans-121.8124.5-176.9-56.90000110.4T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.06Å; S10-T93 CarbonylContact O-C 3.54Å; S10-T93 WeakPolarHBondContact O-CA 3.3Å; V11-T93 HydrophobicContact CG2-CG2 4.1Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; T93-D118 PolarHBondContact N-OD1 3.11Å; T93-D118 PolarHBondContact O-N 3.12Å
94L98.8Very high97Very high4 Ų448.7 Ų48.72%0.02128%0.282CS..EExtended strand (participates in β ladder)trans-105.5129.7168.4175.761.1000108.2S10 D73 L77 L80 Y115S10-L94 PolarHBondContact N-O 2.87Å; S10-L94 PolarHBondContact O-N 2.83Å; D73-L94 HydrophobicContact CB-CD2 4.43Å; L77-L94 HydrophobicContact CD2-CB 3.73Å; L77-L94 HydrophobicContact CG-CB 4.14Å; L80-L94 HydrophobicContact CD1-CD1 3.78Å; L80-L94 HydrophobicContact CD1-CD2 4.19Å; L80-L94 HydrophobicContact CD1-CG 4.4Å; L94-Y115 HydrophobicContact CD1-CD1 4.15Å
95Q98.8Very high96.8Very high76 Ų7649.9 Ų49.936%0.35529%0.294SS..EExtended strand (participates in β ladder)trans-125.1146.7175.6-61.4177.5-82.300109.4Y8 T9 T93 Y115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; T9-Q95 HydrophobicContact CG2-CG 4.19Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.37Å; Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 3.29Å
96S98.4Very high96.6Very high8 Ų843.4 Ų43.46%0.05626%0.262CS..EExtended strand (participates in β ladder)trans-135.3152166.371.40000111.4F7 Y8 Q114F7-S96 WeakPolarHBondContact CA-O 3.49Å; Y8-S96 WeakPolarHBondContact CB-OG 3.17Å; Y8-S96 WeakPolarHBondContact CD2-OG 3.45Å; Y8-S96 PolarHBondContact N-O 2.84Å; Y8-S96 PolarHBondContact O-N 3.16Å; Y8-S96 VanDerWaalsContact O-N 3.08Å; S96-Q114 CarbonylContact C-O 3.57Å; S96-Q114 WeakPolarHBondContact CA-O 3.28Å; S96-Q114 WeakPolarHBondContact CB-O 3.48Å
97M98.6Very high96.6Very high16 Ų1648.5 Ų48.58%0.07928%0.279CS..EExtended strand (participates in β ladder)trans-132.9127.8169.4-173.8-76.2-66.400108.1R5 Y6 F7 H112 D113 Q114R5-M97 HydrophobicContact CB-SD 4.42Å; R5-M97 HydrophobicContact CG-SD 4.09Å; Y6-M97 WeakPolarHBondContact O-CA 3.16Å; F7-M97 HydrophobicContact CD1-CB 3.95Å; F7-M97 HydrophobicContact CD1-CG 3.59Å; F7-M97 HydrophobicContact CE1-CB 4.1Å; F7-M97 HydrophobicContact CE1-CG 3.33Å; F7-M97 HydrophobicContact CG-CG 4.36Å; F7-M97 HydrophobicContact CZ-CG 3.91Å; M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.11Å; M97-D113 CarbonylContact O-C 3.5Å; M97-D113 WeakPolarHBondContact O-CA 3.24Å; M97-Q114 HydrophobicContact CB-CG 3.94Å; M97-Q114 HydrophobicContact CE-CG 3.97Å; M97-Q114 PolarHBondContact N-O 3.27Å; M97-Q114 WeakPolarHBondContact O-CG 3.12Å; M97-Q114 PolarHBondContact O-N 3.32Å
98Y98.6Very high96.7Very high31 Ų3147.1 Ų47.112%0.12227%0.265CS..EExtended strand (participates in β ladder)trans-142157.6173.371.2-84.4000110.2R5 Y6 Y8 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.29Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.48Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.75Å; Y6-Y98 HydrophobicContact CD2-CE2 3.75Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.2Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.19Å; Y6-Y98 PolarHBondContact O-N 2.92Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 AromaticContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE1-CE1 3.83Å; Y8-Y98 HydrophobicContact CE2-CD1 4.48Å; Y8-Y98 AromaticContact CE2-CE1 3.6Å; Y8-Y98 HydrophobicContact CE2-CE1 3.6Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.86Å; Y8-Y98 PolarHBondContact OH-OH 3.14Å; Y98-H112 CarbonylContact C-O 3.57Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.28Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å
99G98.6Very high97.1Very high0 Ų046 Ų460%026%0.263CS..EExtended strand (participates in β ladder)trans161.2-178.9-17400000113.9M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.44Å; M4-G99 WeakPolarHBondContact O-CA 3.21Å; G99-G111 CarbonylContact O-C 3.6Å; G99-H112 PolarHBondContact N-O 2.85Å; G99-H112 PolarHBondContact O-N 3.04Å; G99-L159 WeakPolarHBondContact O-CD2 3.39Å
100C98.8Very high97.4Very high0 Ų046.5 Ų46.50%025%0.246CC..EExtended strand (participates in β ladder)trans-133.5143.7-177.451.70000111.2S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.46Å; M4-C100 PolarHBondContact N-O 3.42Å; M4-C100 PolarHBondContact O-N 2.81Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.44Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.63Å; C100-C163 WeakPolarHBondContact SG-CB 3.2Å; C100-C163 PolarHBondContact SG-O 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.38Å; C100-V164 HydrophobicContact CB-CG2 4.5Å
101D98.6Very high97.6Very high33 Ų3345.7 Ų45.718%0.17624%0.238CC..EExtended strand (participates in β ladder)trans-104.6135.8167.9-59-41.8000109H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.33Å; S3-D101 WeakPolarHBondContact CB-OD1 3.4Å; R5-D101 IonicContact CZ-OD1 3.93Å; R5-D101 IonicContact NH1-OD1 3.02Å; R5-D101 IonicContact NH2-OD1 2.63Å; R5-D101 PolarHBondContact NH2-OD1 2.9Å; R5-D101 IonicContact NH2-OD2 2.69Å; D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.84Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.44Å; D101-R110 PolarHBondContact O-N 3.24Å; D101-H112 IonicContact OD1-NE2 3.58Å; D101-H112 IonicContact OD2-CD2 2.86Å; D101-H112 IonicContact OD2-CE1 3.14Å; D101-H112 IonicContact OD2-NE2 3.42Å; D101-H112 PolarHBondContact OD2-NE2 2.8Å
102V98.4Very high97.7Very high2 Ų243.5 Ų43.51%0.01222%0.22CC..EExtended strand (participates in β ladder)trans-120.3143.5177.4-60.60000112.1S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 WeakPolarHBondContact CB-O 3.38Å; H2-V102 HydrophobicContact CB-CG2 4.02Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 2.62Å; V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.1Very high97.7Very high3 Ų343 Ų433%0.03122%0.217CC..  trans-76.6175.7177.700000112.5D105 G106 R107 L109G103-D105 PolarHBondContact O-N 2.93Å; G103-G106 WeakPolarHBondContact O-CA 3.42Å; G103-G106 PolarHBondContact O-N 3.46Å; G103-R107 PolarHBondContact N-O 2.73Å; G103-L109 VanDerWaalsContact CA-CD1 3.45Å
104P94.4Very high97.7Very high123 Ų12345.5 Ų45.580%0.79923%0.227SC*.THydrogen-bonded Turntrans-59.8-25.2174.8-22.534.1000113.6G106P104-G106 PolarHBondContact O-N 2.89Å
105D94.3Very high97.7Very high94 Ų9447.4 Ų47.450%0.50323%0.234SC..THydrogen-bonded Turntrans-82.94.9174.274.3-25.1000113G103 R107G103-D105 PolarHBondContact O-N 2.93Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 3.35Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.37Å; D105-R107 IonicContact OD2-CZ 3.63Å; D105-R107 IonicContact OD2-NH1 3.77Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å
106G92.9Very high97.7Very high14 Ų1444.6 Ų44.614%0.14422%0.224CC..SBendtrans73.40.7-178.900000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.42Å; G103-G106 PolarHBondContact O-N 3.46Å; P104-G106 PolarHBondContact O-N 2.89Å; G106-V164 WeakPolarHBondContact O-CG1 3.24Å; G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.44Å; G106-R168 PolarHBondContact O-NH2 3Å
107R96.5Very high97.7Very high166 Ų16644.8 Ų44.863%0.62622%0.223SC*.  trans-77.8152.2179.1-70.5-169.8166.593.3-1.7111.6V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; G103-R107 PolarHBondContact N-O 2.73Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.18Å; D105-R107 PolarHBondContact OD1-N 3.35Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 VanDerWaalsContact OD2-CG 3.27Å; D105-R107 WeakPolarHBondContact OD2-CG 3.37Å; D105-R107 IonicContact OD2-CZ 3.63Å; D105-R107 IonicContact OD2-NH1 3.77Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å; R107-L109 PolarHBondContact O-N 2.85Å
108L98.2Very high97.7Very high49 Ų4947.1 Ų47.126%0.25724%0.236SC..EExtended strand (participates in β ladder)trans-56.9125.3172.7-17569.9000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.43Å; L108-L129 HydrophobicContact CD2-CD1 4.12Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å
109L97.9Very high97.6Very high115 Ų11548.5 Ų48.560%0.60226%0.259SS*.EExtended strand (participates in β ladder)trans-96.3-43168.2-69.1177.9000111D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.84Å; G103-L109 VanDerWaalsContact CA-CD1 3.45Å; R107-L109 PolarHBondContact O-N 2.85Å
110R97.9Very high97.6Very high96 Ų9656.2 Ų56.236%0.36229%0.293SS..EExtended strand (participates in β ladder)trans-154.4135.4-176.4-174.2174.5-176.7118.16.3111C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.44Å; D101-R110 HydrophobicContact CB-CB 4.32Å; D101-R110 PolarHBondContact N-O 3.44Å; D101-R110 PolarHBondContact O-N 3.24Å; L108-R110 WeakPolarHBondContact CD1-O 3.43Å; R110-H112 WeakPolarHBondContact CD-CE1 3.47Å; R110-H112 PolarHBondContact NE-CE1 3.1Å; R110-E127 VanDerWaalsContact CZ-CD 3.48Å; R110-E127 VanDerWaalsContact CZ-CG 3.42Å; R110-E127 IonicContact CZ-OE1 3.37Å; R110-E127 IonicContact NH1-OE1 2.8Å; R110-E127 PolarHBondContact NH1-OE1 2.63Å; R110-E127 IonicContact NH1-OE2 2.74Å; R110-E127 IonicContact NH2-OE1 2.81Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å
111G98.5Very high97.6Very high5 Ų562.6 Ų62.65%0.05233%0.327CS..EExtended strand (participates in β ladder)trans-100.4150.1165.600000110.7G99G99-G111 CarbonylContact O-C 3.6Å
112H98.5Very high97.6Very high26 Ų2661.4 Ų61.412%0.1232%0.32CS..EExtended strand (participates in β ladder)trans-130.9139179.4-55.8-94.1000109.6M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.78Å; M97-H112 HydrophobicContact SD-CB 4.11Å; Y98-H112 CarbonylContact C-O 3.57Å; Y98-H112 WeakPolarHBondContact CA-O 3.17Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.28Å; G99-H112 PolarHBondContact N-O 2.85Å; G99-H112 PolarHBondContact O-N 3.04Å; D101-H112 IonicContact OD1-NE2 3.58Å; D101-H112 IonicContact OD2-CD2 2.86Å; D101-H112 IonicContact OD2-CE1 3.14Å; D101-H112 IonicContact OD2-NE2 3.42Å; D101-H112 PolarHBondContact OD2-NE2 2.8Å; R110-H112 WeakPolarHBondContact CD-CE1 3.47Å; R110-H112 PolarHBondContact NE-CE1 3.1Å
113D98.6Very high97.7Very high4 Ų461.5 Ų61.52%0.02132%0.321CS..EExtended strand (participates in β ladder)trans-155.3112.1165.2-179.570.5000107.6M97 Y115 A124 L125 W132 L155M97-D113 CarbonylContact O-C 3.5Å; M97-D113 WeakPolarHBondContact O-CA 3.24Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.22Å; D113-A124 WeakPolarHBondContact O-CA 3.31Å; D113-L125 HydrophobicContact CB-CB 3.91Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 WeakPolarHBondContact O-CB 2.96Å; D113-L125 PolarHBondContact O-N 2.66Å; D113-W132 WeakPolarHBondContact OD2-CH2 3.49Å; D113-W132 WeakPolarHBondContact OD2-CZ3 3.26Å; D113-L155 HydrophobicContact CB-CD1 4.39Å
114Q98.6Very high97.7Very high90 Ų9062.8 Ų62.842%0.42133%0.331SS..EExtended strand (participates in β ladder)trans-143.6145.5-175.164.8-175.315.900111.4S96 M97 A124S96-Q114 CarbonylContact C-O 3.57Å; S96-Q114 WeakPolarHBondContact CA-O 3.28Å; S96-Q114 WeakPolarHBondContact CB-O 3.48Å; M97-Q114 HydrophobicContact CB-CG 3.94Å; M97-Q114 HydrophobicContact CE-CG 3.97Å; M97-Q114 PolarHBondContact N-O 3.27Å; M97-Q114 WeakPolarHBondContact O-CG 3.12Å; M97-Q114 PolarHBondContact O-N 3.32Å; Q114-A124 HydrophobicContact CB-CB 3.95Å
115Y98.8Very high97.9Very high45 Ų4557.6 Ų57.618%0.17630%0.297CS..EExtended strand (participates in β ladder)trans-124.9142.5-178.3-70.6-101.7000110.6L94 Q95 D113 Y122 I123 W146L94-Y115 HydrophobicContact CD1-CD1 4.15Å; Q95-Y115 CarbonylContact O-C 3.58Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.37Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.22Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 2.65Å; Y115-I123 HydrophobicContact CD2-CG2 4.19Å; Y115-I123 HydrophobicContact CG-CG2 4.41Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 3.47Å; Y115-W146 AromaticContact CD2-CH2 3.88Å; Y115-W146 HydrophobicContact CD2-CH2 3.88Å; Y115-W146 HydrophobicContact CD2-CZ3 4.32Å; Y115-W146 AromaticContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CZ3 4.12Å; Y115-W146 AromaticContact CZ-CH2 3.93Å
116A98.8Very high98.2Very high17 Ų1755.3 Ų55.314%0.1428%0.284CS..EExtended strand (participates in β ladder)trans-127.7145.1172.600000110.5Q95 K120Q95-A116 HydrophobicContact CB-CB 4.41Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 3.29Å; A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.29Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å
117Y98.8Very high98.4Very high11 Ų1161.1 Ų61.14%0.04331%0.307CS..EExtended strand (participates in β ladder)trans-126.7126.7176.6-173.3-122000110.2L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.05Å; L80-Y117 HydrophobicContact CB-CD1 4.39Å; L80-Y117 HydrophobicContact CB-CD2 4.22Å; L80-Y117 HydrophobicContact CB-CE1 3.99Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.47Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.11Å; L80-Y117 HydrophobicContact CD2-CG 4.5Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.44Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 3.46Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; Y117-G119 PolarHBondContact O-N 3.46Å; Y117-K120 PolarHBondContact N-O 3.01Å; Y117-K120 PolarHBondContact O-N 3.38Å; Y117-K120 VanDerWaalsContact O-N 3.09Å
118D98.4Very high98.4Very high66 Ų6656.9 Ų56.935%0.35330%0.297SS..THydrogen-bonded Turntrans49.340-174.4-66.6-22.9000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.16Å; H92-D118 WeakPolarHBondContact CA-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 3.15Å; H92-D118 IonicContact CG-OD1 2.62Å; H92-D118 IonicContact CG-OD2 3.2Å; H92-D118 IonicContact ND1-OD1 2.81Å; H92-D118 IonicContact ND1-OD2 3.53Å; H92-D118 PolarHBondContact ND1-OD2 3.04Å; T93-D118 PolarHBondContact N-OD1 3.11Å; T93-D118 PolarHBondContact O-N 3.12Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.28Å
119G97.7Very high98.5Very high59 Ų5955 Ų5561%0.60829%0.287SS*.THydrogen-bonded Turntrans78.29.5176.700000115.3Y117Y117-G119 PolarHBondContact O-N 3.46Å
120K98.6Very high98.5Very high163 Ų16357.3 Ų57.371%0.70929%0.288SS*.EExtended strand (participates in β ladder)trans-116.1147175.4-62.3-179-178177.90110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.29Å; A116-K120 WeakPolarHBondContact CB-O 3.13Å; Y117-K120 PolarHBondContact N-O 3.01Å; Y117-K120 PolarHBondContact O-N 3.38Å; Y117-K120 VanDerWaalsContact O-N 3.09Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.28Å; K120-Y122 PolarHBondContact O-N 2.85Å
121D98.7Very high98.5Very high133 Ų13354.6 Ų54.671%0.71128%0.284SS*.EExtended strand (participates in β ladder)trans-53.6136.9173.8-64-14.4000110.4A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.5Very high8 Ų854.8 Ų54.83%0.03128%0.283CS..EExtended strand (participates in β ladder)trans-114.9-64.8178.8-178.8-110.3000110.4L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.1Å; L80-Y122 HydrophobicContact CD2-CE1 3.8Å; L80-Y122 HydrophobicContact CD2-CE2 3.47Å; L80-Y122 VanDerWaalsContact CD2-CE2 3.47Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.32Å; Y84-Y122 HydrophobicContact CE2-CE2 4.01Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.47Å; Y115-Y122 WeakPolarHBondContact O-CB 3.49Å; Y115-Y122 PolarHBondContact O-N 2.65Å; K120-Y122 PolarHBondContact O-N 2.85Å; Y122-A135 VanDerWaalsContact O-CB 3.3Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.43Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.5Å; Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 HydrophobicContact CE2-CB 3.7Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.22Å
123I98.8Very high98.5Very high4 Ų457.4 Ų57.42%0.02130%0.301CS..EExtended strand (participates in β ladder)trans-149.7143.6178.1-163.7171.7000110.2Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.19Å; Y115-I123 HydrophobicContact CG-CG2 4.41Å; Y115-I123 PolarHBondContact N-O 2.83Å; Y115-I123 PolarHBondContact O-N 3.47Å; I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.06Å; I123-T133 WeakPolarHBondContact CA-O 3.31Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; I123-Q143 HydrophobicContact CD1-CB 3.84Å; I123-W146 HydrophobicContact CD1-CE3 4.22Å; I123-W146 HydrophobicContact CD1-CZ3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.22Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å
124A98.8Very high98.5Very high30 Ų3058.2 Ų58.225%0.24831%0.308CS..EExtended strand (participates in β ladder)trans-136.7141.8177.800000111.9D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.31Å; Q114-A124 HydrophobicContact CB-CB 3.95Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; A124-T133 PolarHBondContact N-O 3.15Å; A124-T133 PolarHBondContact O-N 2.76Å
125L98.8Very high98.5Very high15 Ų1556.7 Ų56.78%0.07931%0.311CS..EExtended strand (participates in β ladder)trans-71.4129.7169.8-174.866.6000108.9D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.91Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 WeakPolarHBondContact O-CB 2.96Å; D113-L125 PolarHBondContact O-N 2.66Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 4Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.94Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.7Very high98.5Very high45 Ų4557.1 Ų57.124%0.24132%0.317CS..  trans-74.4163178.9-66.5-28.5000111.2D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.11Å; N126-D128 VanDerWaalsContact O-N 3.07Å; N126-L129 WeakPolarHBondContact O-CA 3.35Å; N126-L129 PolarHBondContact O-N 2.87Å; N126-S131 WeakPolarHBondContact CB-O 3.24Å; N126-S131 WeakPolarHBondContact CB-OG 3.38Å; N126-S131 PolarHBondContact N-O 2.98Å; N126-S131 PolarHBondContact ND2-OG 2.84Å; N126-W132 PolarHBondContact ND2-N 2.85Å; N126-T133 WeakPolarHBondContact OD1-CB 3.44Å; N126-T133 PolarHBondContact OD1-OG1 2.81Å
127E97.8Very high98.4Very high136 Ų13661.5 Ų61.564%0.63634%0.342SS*.THydrogen-bonded Turntrans-59.6-22-179.1-68.2178.2-158.800114.1R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.48Å; R110-E127 VanDerWaalsContact CZ-CG 3.42Å; R110-E127 IonicContact CZ-OE1 3.37Å; R110-E127 IonicContact NH1-OE1 2.8Å; R110-E127 PolarHBondContact NH1-OE1 2.63Å; R110-E127 IonicContact NH1-OE2 2.74Å; R110-E127 IonicContact NH2-OE1 2.81Å; R110-E127 PolarHBondContact NH2-OE1 2.83Å; E127-L129 PolarHBondContact O-N 3.19Å
128D97.9Very high98.4Very high77 Ų7761.3 Ų61.341%0.41234%0.342SS..THydrogen-bonded Turntrans-71.6-8.1174.569.15000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 3.11Å; N126-D128 VanDerWaalsContact O-N 3.07Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 2.87Å; D128-R130 PolarHBondContact OD1-N 3.21Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.35Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 2.81Å
129L98.3Very high98.4Very high9 Ų958.1 Ų58.15%0.04733%0.325CS..SBendtrans53.328.9-175.5-53.1-177.9000113.3L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.12Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.73Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; N126-L129 WeakPolarHBondContact O-CA 3.35Å; N126-L129 PolarHBondContact O-N 2.87Å; E127-L129 PolarHBondContact O-N 3.19Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.84Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130R97.9Very high98.5Very high164 Ų16458.9 Ų58.962%0.61931%0.313SS*.SBendtrans-135.9-31.1-173.6-71.1168-174.4-101.610112.7D128D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 2.87Å; D128-R130 PolarHBondContact OD1-N 3.21Å
131S98.3Very high98.5Very high39 Ų3954 Ų5427%0.27329%0.294SS..  trans-117.4164.1-177.764.80000111.8N126 D128N126-S131 WeakPolarHBondContact CB-O 3.24Å; N126-S131 WeakPolarHBondContact CB-OG 3.38Å; N126-S131 PolarHBondContact N-O 2.98Å; N126-S131 PolarHBondContact ND2-OG 2.84Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.35Å; D128-S131 VanDerWaalsContact OD1-OG 3.11Å; D128-S131 WeakPolarHBondContact OD2-CB 3.3Å; D128-S131 PolarHBondContact OD2-OG 2.81Å
132W98.8Very high98.4Very high10 Ų1048.5 Ų48.54%0.03827%0.265CS..EExtended strand (participates in β ladder)trans-121.6147.1-176-60.892.5000110.9D113 I123 A124 L125 N126 Q143 W146 A151 A152 L155D113-W132 WeakPolarHBondContact OD2-CH2 3.49Å; D113-W132 WeakPolarHBondContact OD2-CZ3 3.26Å; I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.23Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.06Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; L125-W132 HydrophobicContact CB-CE3 4Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.27Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.88Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; N126-W132 PolarHBondContact ND2-N 2.85Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; W132-A151 HydrophobicContact CZ2-CB 4.41Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.75Å
133T98.8Very high98.4Very high80 Ų8050 Ų5049%0.49127%0.272SS..EExtended strand (participates in β ladder)trans-108.6115165.9-66.10000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.31Å; A124-T133 PolarHBondContact N-O 3.15Å; A124-T133 PolarHBondContact O-N 2.76Å; N126-T133 WeakPolarHBondContact OD1-CB 3.44Å; N126-T133 PolarHBondContact OD1-OG1 2.81Å
134A98.7Very high98.4Very high21 Ų2157.4 Ų57.417%0.17430%0.3CS..EExtended strand (participates in β ladder)trans-92.8132.9174.100000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.6Very high98.4Very high59 Ų5961.4 Ų61.449%0.48831%0.312SS..SBendtrans-76-30.6-176.100000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 VanDerWaalsContact O-CB 3.3Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.43Å
136D98.4Very high98.4Very high54 Ų5463.7 Ų63.729%0.28932%0.32SS..SBendtrans-150.5-175.9-178.867.726.9000112.7Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.14Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 PolarHBondContact OH-OD2 3.48Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.22Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.45Å; D136-A138 PolarHBondContact OD1-N 3.44Å; D136-A139 PolarHBondContact O-N 3.17Å; D136-A139 PolarHBondContact OD1-N 2.86Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 3.07Å
137T98.2Very high98.4Very high109 Ų10966 Ų6667%0.66933%0.329SS*.THydrogen-bonded Turntrans-66.1-27.7-179.551.70000113.9
138A98Very high98.4Very high6 Ų663.6 Ų63.65%0.0533%0.332CS..THydrogen-bonded Turntrans-72.8-44175.300000109.8Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.46Å; Y122-A138 PolarHBondContact OH-O 3.5Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 3.22Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.45Å; D136-A138 PolarHBondContact OD1-N 3.44Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.23Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 3.39Å
139A98.6Very high98.4Very high0 Ų063 Ų630%034%0.338CS..Hα-helixtrans-60.4-33.217400000113.3Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.82Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 HydrophobicContact CE2-CB 3.7Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.24Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.17Å; D136-A139 PolarHBondContact OD1-N 2.86Å; A139-I141 PolarHBondContact O-N 3.14Å; A139-T142 WeakPolarHBondContact O-CB 3.4Å; A139-T142 PolarHBondContact O-N 3.48Å; A139-Q143 PolarHBondContact O-N 2.82Å
140Q98.8Very high98.4Very high75 Ų7570.3 Ų70.335%0.3537%0.365SS..Hα-helixtrans-60.6-26.6173.3-73.6174.68.700113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 3.07Å; A138-Q140 VanDerWaalsContact C-N 3.26Å; A138-Q140 PolarHBondContact O-N 3.23Å; Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 2.77Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.4Very high98.3Very high61 Ų6163.4 Ų63.431%0.31334%0.343SS..Hα-helixtrans-66.4-45.4173.9-57.5170.8000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CG2 4.21Å; Y83-I141 HydrophobicContact CE2-CB 4.2Å; Y83-I141 HydrophobicContact CE2-CG2 4Å; Y83-I141 HydrophobicContact CG-CD1 4.14Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 3.39Å; A139-I141 PolarHBondContact O-N 3.14Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.46Å
142T98.3Very high98.3Very high17 Ų1761.9 Ų61.910%0.10433%0.333CS..Hα-helixtrans-63.9-46.4175-66.90000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 3.22Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; A139-T142 WeakPolarHBondContact O-CB 3.4Å; A139-T142 PolarHBondContact O-N 3.48Å; T142-R144 PolarHBondContact O-N 3.3Å; T142-K145 WeakPolarHBondContact O-CB 3.32Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.33Å; T142-W146 HydrophobicContact CG2-CZ2 3.87Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.42Å
143Q98.7Very high98.3Very high39 Ų3966.9 Ų66.918%0.18236%0.357CS..Hα-helixtrans-51.2-53.1178.5176.9172.815.800111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.84Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 3.45Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 2.82Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.82Å; Q143-W146 PolarHBondContact O-N 3.16Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 3.06Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.34Å
144R98.6Very high98.2Very high160 Ų16069.9 Ų69.960%0.60437%0.365SS*.Hα-helixtrans-59.8-38.1-179.4-69.2170.7-168.4158.17.8112.5Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 2.77Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.3Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.44Å
145K98Very high98.1Very high113 Ų11371 Ų7149%0.49137%0.368SS..Hα-helixtrans-66.5-44.4176.7-71.7176.9176.1-175.40111.4Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.43Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.46Å; T142-K145 WeakPolarHBondContact O-CB 3.32Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.82Å; K145-A148 PolarHBondContact O-N 3.13Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 3.48Å
146W98.3Very high98.1Very high64 Ų6471.5 Ų71.524%0.24236%0.357CS..Hα-helixtrans-70-36.9-178.8-75.18000112.4Y115 I123 W132 T142 Q143 A149 R150 A151Y115-W146 AromaticContact CD2-CH2 3.88Å; Y115-W146 HydrophobicContact CD2-CH2 3.88Å; Y115-W146 HydrophobicContact CD2-CZ3 4.32Å; Y115-W146 AromaticContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CH2 3.52Å; Y115-W146 HydrophobicContact CE2-CZ3 4.12Å; Y115-W146 AromaticContact CZ-CH2 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.22Å; I123-W146 HydrophobicContact CD1-CZ3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.22Å; I123-W146 HydrophobicContact CG2-CZ3 3.88Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.49Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.33Å; T142-W146 HydrophobicContact CG2-CZ2 3.87Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.42Å; Q143-W146 PolarHBondContact O-N 3.16Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.47Å; W146-R150 PolarHBondContact O-N 2.8Å; W146-A151 HydrophobicContact CB-CB 3.88Å; W146-A151 HydrophobicContact CG-CB 4.07Å; W146-A151 PolarHBondContact O-N 3.14Å
147E98.4Very high98.1Very high93 Ų9372 Ų7244%0.43537%0.369SS..Hα-helixtrans-63.9-46.9171.6-72.8170.5174.300111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 3.06Å; Q143-E147 WeakPolarHBondContact O-CB 3.38Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.34Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.86Å; E147-R150 PolarHBondContact O-N 3.22Å
148A98.4Very high98.1Very high86 Ų8669.6 Ų69.671%0.71135%0.348SS*.Hα-helixtrans-61.8-35.7176.800000112.7R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.48Å; R144-A148 PolarHBondContact O-N 3.44Å; K145-A148 PolarHBondContact O-N 3.13Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A97.9Very high98.1Very high64 Ų6469.3 Ų69.353%0.52935%0.346SS..THydrogen-bonded Turntrans-84.7-2.5176.900000113.9K145 W146 E147 A151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.5Å; K145-A149 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.27Å; E147-A149 PolarHBondContact O-N 2.86Å; A149-A151 PolarHBondContact O-N 3.41Å
150R97.6Very high98.1Very high162 Ų16273.6 Ų73.661%0.61137%0.366SS*.THydrogen-bonded Turntrans52.838.1-174.2-56.2-179.3175-157.83.2113.5W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.8Å; E147-R150 PolarHBondContact O-N 3.22Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.37Å; R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 3.98Å; R150-E153 IonicContact NH1-OE2 2.76Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.28Å
151A97.6Very high98.1Very high19 Ų1971 Ų7116%0.15736%0.359CS..Hα-helixtrans-57.7-33.9-176.300000112.9W132 W146 A149 E153 Q154 L155W132-A151 HydrophobicContact CZ2-CB 4.41Å; W146-A151 HydrophobicContact CB-CB 3.88Å; W146-A151 HydrophobicContact CG-CB 4.07Å; W146-A151 PolarHBondContact O-N 3.14Å; A149-A151 PolarHBondContact O-N 3.41Å; A151-E153 VanDerWaalsContact C-N 3.25Å; A151-E153 PolarHBondContact O-N 3.28Å; A151-Q154 PolarHBondContact O-N 3.04Å; A151-L155 PolarHBondContact O-N 3.02Å
152A98.2Very high98Very high8 Ų873 Ų737%0.06637%0.367CS..Hα-helixtrans-60.2-32.5177.300000112.9L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.94Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 3.37Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.11Å; A152-L155 PolarHBondContact O-N 2.94Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.46Å
153E97.8Very high98.1Very high114 Ų11472.2 Ų72.253%0.53336%0.362SS..Hα-helixtrans-65.9-38.9178.8-64.3179.2-172.600111.6R150 A151 A157R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 3.98Å; R150-E153 IonicContact NH1-OE2 2.76Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.28Å; A151-E153 VanDerWaalsContact C-N 3.25Å; A151-E153 PolarHBondContact O-N 3.28Å; E153-A157 PolarHBondContact O-N 3.39Å
154Q96.1Very high98Very high144 Ų14470.6 Ų70.667%0.67336%0.355SS*.Hα-helixtrans-69.6-45.9178.3-61.5178.621.800111.2A151 A152 R156 A157 Y158A151-Q154 PolarHBondContact O-N 3.04Å; A152-Q154 VanDerWaalsContact C-N 3.35Å; A152-Q154 PolarHBondContact O-N 3.11Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.37Å; Q154-A157 PolarHBondContact O-N 3.04Å; Q154-Y158 PolarHBondContact O-N 2.99Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L97.4Very high98Very high45 Ų4569 Ų6924%0.23636%0.355CS..Hα-helixtrans-63.2-41.7177.1-70.9168.6000111.4D113 L125 W132 A151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.39Å; L125-L155 HydrophobicContact CD2-CB 4.35Å; W132-L155 HydrophobicContact CH2-CD1 3.34Å; W132-L155 HydrophobicContact CZ2-CD1 3.75Å; A151-L155 PolarHBondContact O-N 3.02Å; A152-L155 PolarHBondContact O-N 2.94Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.22Å; L155-Y158 PolarHBondContact O-N 2.62Å; L155-L159 WeakPolarHBondContact O-CB 3.28Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 3.06Å
156R98.3Very high98Very high69 Ų6966 Ų6626%0.2634%0.34SS..Hα-helixtrans-59.9-42.8175.2-176172.3177.5-123.5-19.8112L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.84Å; L129-R156 HydrophobicContact CD1-CG 4.14Å; A152-R156 WeakPolarHBondContact O-CB 3.49Å; A152-R156 PolarHBondContact O-N 3.46Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.37Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.63Å; R156-L159 PolarHBondContact O-N 2.86Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.37Å; R156-E160 IonicContact CZ-OE2 3.46Å; R156-E160 IonicContact NE-OE1 3.64Å; R156-E160 PolarHBondContact NE-OE1 2.89Å; R156-E160 IonicContact NE-OE2 3.91Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 IonicContact NH2-OE1 3.16Å; R156-E160 PolarHBondContact NH2-OE1 3.28Å; R156-E160 IonicContact NH2-OE2 3.19Å; R156-E160 PolarHBondContact NH2-OE2 3.24Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 WeakPolarHBondContact O-CG 3.24Å; R156-E160 PolarHBondContact O-N 3.14Å
157A98.4Very high98Very high65 Ų6563 Ų6354%0.53733%0.329SS..Hα-helixtrans-60.5-41.6176.600000112.2E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.39Å; Q154-A157 PolarHBondContact O-N 3.04Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.22Å; A157-G161 PolarHBondContact O-N 3.34Å
158Y98.1Very high97.9Very high57 Ų5764.2 Ų64.222%0.22433%0.33CS..Hα-helixtrans-64.6-48.4173.7169.4-98.1000112.2Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.79Å; Y98-Y158 HydrophobicContact CE2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å; Q154-Y158 PolarHBondContact O-N 2.99Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 2.62Å; R156-Y158 VanDerWaalsContact C-N 3.32Å; R156-Y158 PolarHBondContact O-N 2.63Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.99Å; Y158-E162 HydrophobicContact CD2-CB 3.86Å; Y158-E162 HydrophobicContact CE2-CB 4.06Å; Y158-E162 PolarHBondContact O-N 3.31Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.89Å
159L98.6Very high97.8Very high1 Ų165.5 Ų65.51%0.00532%0.316CS..Hα-helixtrans-67.2-37.6-175.4-70.2169.3000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.39Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 3.99Å; L155-L159 WeakPolarHBondContact O-CB 3.28Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 3.06Å; R156-L159 PolarHBondContact O-N 2.86Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å
160E98.2Very high97.7Very high89 Ų8962.6 Ų62.642%0.41629%0.291SS..Hα-helixtrans-81.5-22.2177.2-68.7-179.2168.100113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.11Å; R156-E160 IonicContact CZ-OE1 3.37Å; R156-E160 IonicContact CZ-OE2 3.46Å; R156-E160 IonicContact NE-OE1 3.64Å; R156-E160 PolarHBondContact NE-OE1 2.89Å; R156-E160 IonicContact NE-OE2 3.91Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 IonicContact NH2-OE1 3.16Å; R156-E160 PolarHBondContact NH2-OE1 3.28Å; R156-E160 IonicContact NH2-OE2 3.19Å; R156-E160 PolarHBondContact NH2-OE2 3.24Å; R156-E160 VanDerWaalsContact NH2-OE2 3.15Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 WeakPolarHBondContact O-CG 3.24Å; R156-E160 PolarHBondContact O-N 3.14Å
161G98.2Very high97.6Very high21 Ų2156.4 Ų56.422%0.21627%0.27CS..THydrogen-bonded Turntrans-110.1-98.7-177.300000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.34Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.99Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.36Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 2.73Å; G161-E165 PolarHBondContact O-N 3.09Å
162E97.9Very high97.4Very high103 Ų10361.2 Ų61.248%0.48129%0.29SS..Hα-helixtrans-52.7-40.4-169.6-69.6-171.3-152.800113.6Y158 V164 E165 W166Y158-E162 HydrophobicContact CD2-CB 3.86Å; Y158-E162 HydrophobicContact CE2-CB 4.06Å; Y158-E162 PolarHBondContact O-N 3.31Å; E162-V164 PolarHBondContact O-N 2.93Å; E162-E165 PolarHBondContact O-N 3.17Å; E162-W166 WeakPolarHBondContact O-CB 3.35Å; E162-W166 PolarHBondContact O-N 3.2Å
163C98.5Very high97Very high0 Ų062.9 Ų62.90%030%0.297CS..Hα-helixtrans-59-47.6178.7-171.50000111.6M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 WeakPolarHBondContact CE-O 3.2Å; M4-C163 VanDerWaalsContact CE-SG 3.53Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 2.63Å; C100-C163 WeakPolarHBondContact SG-CB 3.2Å; C100-C163 PolarHBondContact SG-O 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.38Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.46Å; Y158-C163 PolarHBondContact O-N 2.89Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.36Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 2.88Å
164V98.6Very high96.5Very high6 Ų657.6 Ų57.64%0.03627%0.273CS..Hα-helixtrans-68.2-40.8-179.9174.40000110.9C100 V102 G106 L108 L159 G161 E162 R168C100-V164 HydrophobicContact CB-CG2 4.5Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.24Å; L108-V164 HydrophobicContact CB-CG2 4Å; L108-V164 HydrophobicContact CD1-CG2 3.9Å; L159-V164 WeakPolarHBondContact O-CG2 3.5Å; G161-V164 PolarHBondContact O-N 2.73Å; E162-V164 PolarHBondContact O-N 2.93Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.02Å
165E98.3Very high95.8Very high127 Ų12754.9 Ų54.959%0.59326%0.259SS*.Hα-helixtrans-62.9-47.3178.6-69.7179.4175.200112G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.09Å; E162-E165 PolarHBondContact O-N 3.17Å; E165-R168 PolarHBondContact O-N 2.96Å; E165-R169 PolarHBondContact O-N 2.92Å
166W97.8Very high94.5Very high49 Ų4959 Ų5919%0.18628%0.281CS..Hα-helixtrans-67.7-41.3178-81.3107.5000112.4M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CH2 3.6Å; Y58-W166 HydrophobicContact CD2-CZ2 4.23Å; Y58-W166 AromaticContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CD2-CZ3 3.95Å; Y58-W166 HydrophobicContact CE2-CE3 4.36Å; Y58-W166 AromaticContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CH2 3.89Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 AromaticContact CE2-CZ3 3.84Å; Y58-W166 HydrophobicContact CE2-CZ3 3.84Å; E162-W166 WeakPolarHBondContact O-CB 3.35Å; E162-W166 PolarHBondContact O-N 3.2Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.41Å; W166-R169 PolarHBondContact O-N 3.15Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.78Å; W166-Y170 HydrophobicContact CZ3-CE1 3.78Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.28Å
167L98Very high92.9Very high0 Ų061.9 Ų61.90%030%0.296CS..Hα-helixtrans-57.9-45.5175175.552.2000111.2H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 2.88Å; L167-R169 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 3.29Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.2Å
168R96.3Very high91.1Very high119 Ų11959.8 Ų59.845%0.44928%0.276SS..Hα-helixtrans-60.7-43.3176-72.1172.8-176.3178.92.9112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.28Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 3.44Å; G106-R168 PolarHBondContact O-NH2 3Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.02Å; E165-R168 PolarHBondContact O-N 2.96Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.41Å; R168-L171 PolarHBondContact O-N 3.22Å; R168-E172 PolarHBondContact O-N 3.48Å
169R95.9Very high89Confident114 Ų11463.8 Ų63.843%0.4330%0.296SS..Hα-helixtrans-60.8-45.2176.1178178.1172.8102.3-5.5111.4E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.55Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 2.95Å; E54-R169 IonicContact OE1-NH2 2.65Å; E54-R169 PolarHBondContact OE1-NH2 2.83Å; E54-R169 IonicContact OE2-CZ 3.51Å; E54-R169 IonicContact OE2-NE 3.71Å; E54-R169 PolarHBondContact OE2-NE 2.83Å; E54-R169 IonicContact OE2-NH2 3.01Å; E54-R169 PolarHBondContact OE2-NH2 3.02Å; E165-R169 PolarHBondContact O-N 2.92Å; W166-R169 PolarHBondContact O-N 3.15Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 3.13Å; R169-E172 PolarHBondContact O-N 2.83Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 2.72Å; R169-N173 PolarHBondContact O-ND2 3.34Å; R169-N173 PolarHBondContact O-OD1 3.02Å
170Y95.7Very high86.6Confident2 Ų273.8 Ų73.81%0.00833%0.334CS..Hα-helixtrans-66.5-37.2179.8-61.9-27000112.9M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CE2-CD2 4.14Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.16Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å; W50-Y170 HydrophobicContact CE3-CD1 4.44Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.04Å; W50-Y170 AromaticContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD1 3.67Å; W50-Y170 HydrophobicContact CZ3-CD2 4.34Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; I51-Y170 HydrophobicContact CD1-CD1 3.83Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.37Å; Y58-Y170 PolarHBondContact OH-OH 3.48Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.78Å; W166-Y170 HydrophobicContact CZ3-CE1 3.78Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.45Å; W166-Y170 PolarHBondContact O-N 3.28Å; L167-Y170 PolarHBondContact O-N 3.29Å; Y170-N173 PolarHBondContact O-N 2.89Å; Y170-G174 PolarHBondContact O-N 3.22Å
171L95Very high84Confident32 Ų3276.6 Ų76.617%0.16837%0.373CS..Hα-helixtrans-63.2-43.4173.3-69.6167.3000111.7H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å; V27-L171 HydrophobicContact CG1-CD2 4Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.94Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.2Å; R168-L171 PolarHBondContact O-N 3.22Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.06Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 PolarHBondContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å
172E93.8Very high83.3Confident121 Ų12179.4 Ų79.457%0.56538%0.381SS*.Hα-helixtrans-66.4-43.6177-171.161.7-154.500111.5R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.48Å; R169-E172 PolarHBondContact O-N 2.83Å; E172-G174 VanDerWaalsContact C-N 3.25Å; E172-G174 PolarHBondContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.34Å; E172-K175 IonicContact OE2-NZ 3.92Å
173N91.5Very high82.6Confident42 Ų4278.2 Ų78.223%0.22538%0.375CS..Hα-helixtrans-62.3-34.7175.9-64.3-9.7000112.1W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.48Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 PolarHBondContact NE2-OD1 3.38Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å; R169-N173 WeakPolarHBondContact O-CB 3.32Å; R169-N173 PolarHBondContact O-N 2.72Å; R169-N173 PolarHBondContact O-ND2 3.34Å; R169-N173 PolarHBondContact O-OD1 3.02Å; Y170-N173 PolarHBondContact O-N 2.89Å
174G87.1Confident81.7Confident3 Ų382.5 Ų82.53%0.03140%0.396CS..Hα-helixtrans-95.31.9-176.500000114.8Y170 L171 E172 D176 K177 L178Y170-G174 PolarHBondContact O-N 3.22Å; L171-G174 CarbonylContact O-C 3.56Å; L171-G174 PolarHBondContact O-N 3.06Å; E172-G174 VanDerWaalsContact C-N 3.25Å; E172-G174 PolarHBondContact O-N 3.14Å; G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.34Å; G174-D176 VanDerWaalsContact O-N 3.16Å; G174-K177 CarbonylContact O-C 3.47Å; G174-K177 WeakPolarHBondContact O-CA 3.31Å; G174-K177 PolarHBondContact O-N 3.37Å; G174-L178 PolarHBondContact O-N 3.43Å
175K81.6Confident80.7Confident87 Ų8787 Ų8738%0.37842%0.417SS..Hα-helixtrans-51.1-44.4-166.4-167.6174.8-171.7166.50114.5L171 E172 K177 E179L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 PolarHBondContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.44Å; E172-K175 PolarHBondContact O-N 3.34Å; E172-K175 IonicContact OE2-NZ 3.92Å; K175-K177 PolarHBondContact O-N 3.07Å; K175-K177 VanDerWaalsContact O-N 3.11Å; K175-E179 HydrophobicContact CG-CG 4.33Å; K175-E179 PolarHBondContact O-N 3.04Å
176D69.8Low79.6Confident131 Ų13184.5 Ų84.570%0.70141%0.406SS*.Hα-helixtrans-65.2-16.6179.1-72.7-25.2000114.1G174 R180G174-D176 VanDerWaalsContact C-N 3.32Å; G174-D176 PolarHBondContact O-N 3.34Å; G174-D176 VanDerWaalsContact O-N 3.16Å; D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.81Å
177K64.6Low78.4Confident131 Ų13186.9 Ų86.957%0.5742%0.421SS*.Hα-helixtrans-118.3-32.2-175.1-64.1-170.6179.7-179.50114.2G174 K175G174-K177 CarbonylContact O-C 3.47Å; G174-K177 WeakPolarHBondContact O-CA 3.31Å; G174-K177 PolarHBondContact O-N 3.37Å; K175-K177 PolarHBondContact O-N 3.07Å; K175-K177 VanDerWaalsContact O-N 3.11Å
178L60.5Low77Confident20 Ų2093.1 Ų93.111%0.10545%0.451CS..Hα-helixtrans-82.4-29-178.4-66.6173.1000112.5V27 L171 G174 R180V27-L178 HydrophobicContact CG1-CD1 4.16Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å; G174-L178 PolarHBondContact O-N 3.43Å; L178-R180 PolarHBondContact O-N 2.95Å
179E52.7Low75.5Confident141 Ų14191.1 Ų91.166%0.65945%0.451SS*.THydrogen-bonded Turntrans-80.6-0.2176.3-64-176.9166.300113.6K175K175-E179 HydrophobicContact CG-CG 4.33Å; K175-E179 PolarHBondContact O-N 3.04Å
180R49.9Very low73.8Confident211 Ų21189.2 Ų89.280%0.79645%0.453SS*.THydrogen-bonded Turntrans-105.43.5-179.6-65.4-171-176.9-172.63.9114.3D176 L178D176-R180 WeakPolarHBondContact O-CD 3.31Å; D176-R180 PolarHBondContact O-NE 2.81Å; L178-R180 PolarHBondContact O-N 2.95Å
181A43.6Very low71.8Confident149 Ų14997.1 Ų97.1100%1.23149%0.493SS*.  trans-95.20177.400000111.2

Retrieved 181 of 181 residues in 999.6 ms (Link to these results)

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