A0A068B2K0_HUMAN Loading...

MHC class I antigen

AlphaFold DB (H9C5G4), UniProt , Accession A0A068B2K0, 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
1S93.2Very high98Very high103 Ų10337.5 Ų37.572%0.7220%0.196SC*.  0151042.50000107.3V102S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.15Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å
2H97.3Very high97.9Very high48 Ų4836 Ų3622%0.22219%0.191CC..EExtended strand (participates in β ladder)trans-136.1164.2179.9-65.7-76.7000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.26Å; H2-D28 IonicContact CE1-OD2 3.53Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 3.2Å; H2-D101 CarbonylContact O-C 3.45Å; H2-D101 WeakPolarHBondContact O-CA 3.47Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.66Å; H2-V102 PolarHBondContact O-N 2.87Å; H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.36Å
3S98.3Very high97.6Very high13 Ų1338.6 Ų38.69%0.09120%0.197CC..EExtended strand (participates in β ladder)trans-141.1148.8-179570000111.9R5 V27 D28 C100 D101S3-R5 VanDerWaalsContact CB-NH1 3.32Å; S3-R5 PolarHBondContact OG-NH1 2.83Å; S3-V27 CarbonylContact O-C 3.6Å; S3-V27 WeakPolarHBondContact O-CA 3.11Å; S3-D28 PolarHBondContact N-OD1 2.91Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.32Å; S3-C100 CarbonylContact C-O 3.45Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å
4M98.6Very high97Very high0 Ų039.3 Ų39.30%021%0.205CC..EExtended strand (participates in β ladder)trans-123.6125.6167.8-174.7170.961.600108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167M4-Y6 HydrophobicContact CE-CE2 3.87Å; M4-Y6 HydrophobicContact CG-CE2 3.88Å; M4-Y6 HydrophobicContact SD-CE2 3.8Å; M4-Y26 CarbonylContact C-O 3.51Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.38Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.22Å; M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.29Å; M4-C100 PolarHBondContact N-O 3.38Å; M4-C100 PolarHBondContact O-N 3.5Å; M4-C163 HydrophobicContact CE-CB 4.36Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-W166 HydrophobicContact CE-CB 3.8Å; M4-W166 HydrophobicContact SD-CB 4.27Å; M4-L167 HydrophobicContact CB-CB 4.04Å; M4-L167 HydrophobicContact CB-CD1 3.99Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.49Å
5R98.6Very high96.3Very high65 Ų6542.7 Ų42.725%0.24525%0.254CS..EExtended strand (participates in β ladder)trans-132.6134.7-179.2-64.5-173.7-176.7858.4111.5S3 F7 G25 Y26 M97 Y98 D101S3-R5 VanDerWaalsContact CB-NH1 3.32Å; S3-R5 PolarHBondContact OG-NH1 2.83Å; R5-F7 HydrophobicContact CB-CE2 3.73Å; R5-F7 HydrophobicContact CB-CZ 4.17Å; R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.43Å; R5-Y26 PolarHBondContact N-O 3.3Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-M97 HydrophobicContact CG-SD 4.47Å; R5-Y98 WeakPolarHBondContact CA-O 3.21Å; R5-D101 IonicContact CZ-OD1 2.65Å; R5-D101 IonicContact NH2-OD1 3.35Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.78Å
6Y98.8Very high95.8Very high11 Ų1153.6 Ų53.64%0.04329%0.289CS..EExtended strand (participates in β ladder)trans-111.6138.8171-66-89.1000109.6M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 3.87Å; M4-Y6 HydrophobicContact CG-CE2 3.88Å; M4-Y6 HydrophobicContact SD-CE2 3.8Å; Y6-Y8 HydrophobicContact CD1-CE1 4.29Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.48Å; Y6-F32 HydrophobicContact CE1-CE1 4.49Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 4.04Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.48Å; Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.79Å; Y6-Y98 PolarHBondContact O-N 2.86Å
7F98.8Very high95.4Very high81 Ų8154.1 Ų54.136%0.35531%0.31SS..EExtended strand (participates in β ladder)trans-124.2115.3176.5-58.9-98.4000109.1R5 V24 Y26 T96 M97R5-F7 HydrophobicContact CB-CE2 3.73Å; R5-F7 HydrophobicContact CB-CZ 4.17Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.86Å; F7-V24 PolarHBondContact O-N 2.93Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CD2-CE2 4.4Å; F7-Y26 HydrophobicContact CE2-CD2 4.07Å; F7-T96 WeakPolarHBondContact CA-O 3.42Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.95Å; F7-M97 HydrophobicContact CE1-CG 3.27Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.77Å
8Y98.8Very high95.2Very high7 Ų756.8 Ų56.83%0.02732%0.319CS..EExtended strand (participates in β ladder)trans-109.2133.2179.1-66.2-4.2000108.8Y6 F21 I22 A23 N69 Y73 Q95 T96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.29Å; Y8-F21 HydrophobicContact CD1-CZ 4.36Å; Y8-F21 HydrophobicContact CD2-CE2 4.44Å; Y8-F21 AromaticContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CG-CE2 4.25Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.26Å; Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.29Å; Y8-A23 HydrophobicContact CG-CB 4.2Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.34Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; Y8-Y73 WeakPolarHBondContact CB-OH 3.36Å; Y8-Y73 HydrophobicContact CD2-CE2 4.15Å; Y8-Y73 AromaticContact CD2-CZ 3.85Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.14Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; Y8-T96 PolarHBondContact N-O 2.85Å; Y8-T96 PolarHBondContact O-N 3.49Å; Y8-Y98 AromaticContact CD2-CE1 3.94Å; Y8-Y98 HydrophobicContact CD2-CE1 3.94Å; Y8-Y98 HydrophobicContact CE1-CE1 4.16Å; Y8-Y98 AromaticContact CE2-CE1 3.53Å; Y8-Y98 HydrophobicContact CE2-CE1 3.53Å; Y8-Y98 AromaticContact CE2-CZ 3.99Å; Y8-Y98 HydrophobicContact CG-CE1 4.42Å; Y8-Y98 AromaticContact CZ-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CZ 3.88Å; Y8-Y98 PolarHBondContact OH-OH 2.82Å
9T98.8Very high95.3Very high28 Ų2855.1 Ų55.117%0.17231%0.311CS..EExtended strand (participates in β ladder)trans-135.2124.5-178.9-600000109.2M11 F21 I22 T93 W94 Q95T9-M11 HydrophobicContact CG2-CE 4.18Å; T9-M11 HydrophobicContact CG2-CG 4.03Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; T9-I22 PolarHBondContact N-O 2.8Å; T9-I22 PolarHBondContact O-N 3.45Å; T9-T93 HydrophobicContact CG2-CG2 3.92Å; T9-W94 WeakPolarHBondContact CA-O 3.38Å; T9-Q95 HydrophobicContact CG2-CG 3.89Å
10A98.5Very high95.4Very high1 Ų156.4 Ų56.41%0.00831%0.311CS..EExtended strand (participates in β ladder)trans-114129.6168.800000110.4R20 F21 Y73 L77 T93 W94A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.43Å; A10-F21 HydrophobicContact CB-CD2 4.26Å; A10-Y73 HydrophobicContact CB-CD1 3.93Å; A10-Y73 HydrophobicContact CB-CG 4.25Å; A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-L77 HydrophobicContact CB-CG 4.48Å; A10-T93 CarbonylContact O-C 3.52Å; A10-T93 WeakPolarHBondContact O-CA 3.37Å; A10-W94 PolarHBondContact N-O 3.21Å; A10-W94 PolarHBondContact O-N 3.04Å
11M98.1Very high95.5Very high55 Ų5553.8 Ų53.827%0.27130%0.296SS..EExtended strand (participates in β ladder)trans-119.3118.4-179.2-65.8159.5-77.600109.2T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CE 4.18Å; T9-M11 HydrophobicContact CG2-CG 4.03Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; M11-P19 CarbonylContact O-C 3.57Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; M11-R20 HydrophobicContact CE-CB 4.18Å; M11-R20 HydrophobicContact CE-CG 4.18Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.95Å; M11-I22 HydrophobicContact CE-CD1 3.77Å; M11-I22 HydrophobicContact CE-CG1 4.25Å; M11-T93 HydrophobicContact CG-CG2 4.16Å
12S96.8Very high95.8Very high20 Ų2050.2 Ų50.214%0.1427%0.269CS..  trans-69.5146.3174.680.70000110.7G90 S91 H92S12-G90 PolarHBondContact OG-O 3.29Å; S12-S91 PolarHBondContact O-OG 3.45Å; S12-S91 WeakPolarHBondContact OG-CA 3.45Å; S12-H92 PolarHBondContact N-O 2.76Å; S12-H92 PolarHBondContact OG-N 2.94Å; S12-H92 PolarHBondContact OG-O 3.09Å
13R94.1Very high95.9Very high70 Ų7048.1 Ų48.126%0.26426%0.26SS..  trans-131.573.7-174.2-66-173.3-75.7-164.4-12.5111G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 2.97Å; R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 3.26Å; R13-E18 PolarHBondContact NE-O 3.2Å; R13-E18 PolarHBondContact NH2-O 3.43Å; R13-R20 VanDerWaalsContact NH2-CA 3.35Å; R13-D38 IonicContact CZ-OD1 3.15Å; R13-D38 IonicContact CZ-OD2 2.77Å; R13-D38 IonicContact NH1-OD1 2.66Å; R13-D38 PolarHBondContact NH1-OD1 2.83Å; R13-D38 IonicContact NH1-OD2 3.78Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 2.77Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å; R13-D38 IonicContact NH2-OD2 3.68Å
14P89.3Confident95.9Very high48 Ų4848.5 Ų48.531%0.31226%0.262SS..THydrogen-bonded Turntrans-50.8126.7-178.6-26.234.2000111.8R16 A89 G90P14-R16 PolarHBondContact O-N 3.32Å; P14-A89 WeakPolarHBondContact CG-O 3.42Å; P14-G90 VanDerWaalsContact CG-C 3.46Å; P14-G90 WeakPolarHBondContact CG-O 3.37Å
15G87.3Confident95.9Very high91 Ų9148.5 Ų48.594%0.93826%0.262SS*.THydrogen-bonded Turntrans69.45.7-179.200000116R13R13-G15 PolarHBondContact O-N 2.97Å
16R87.8Confident95.9Very high216 Ų21648.8 Ų48.882%0.81526%0.263SS*.SBendtrans-126.420.7-177.8-60-177.7-178.1-1620.5113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.08Å; R13-R16 PolarHBondContact O-N 3.26Å; P14-R16 PolarHBondContact O-N 3.32Å
17G88.5Confident95.9Very high63 Ų6348.2 Ų48.265%0.64926%0.261SS*.SBendtrans97-155174.700000114.2
18E92.9Very high95.8Very high102 Ų10246.1 Ų46.148%0.47725%0.253SS..SBendtrans-66.8152.5-177.4-68.1-68.9174.700112.2R13 R74R13-E18 PolarHBondContact NE-O 3.2Å; R13-E18 PolarHBondContact NH2-O 3.43Å; E18-R74 VanDerWaalsContact CD-NH1 3.32Å; E18-R74 IonicContact OE1-NH1 2.98Å; E18-R74 PolarHBondContact OE1-NH1 3.46Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 2.97Å; E18-R74 IonicContact OE2-NE 3.97Å; E18-R74 IonicContact OE2-NH1 3.94Å; E18-R74 PolarHBondContact OE2-NH1 3.1Å
19P95.9Very high95.6Very high24 Ų2453.1 Ų53.116%0.15629%0.291CS..PPolyproline II helixtrans-54.6143.6173.7-25.835.7000112.4M11 R74 L77M11-P19 CarbonylContact O-C 3.57Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.24Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.09Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.82Å
20R97.8Very high95.5Very high81 Ų8154.6 Ų54.631%0.30630%0.3SS..EExtended strand (participates in β ladder)trans-81.8128.9171.9-175178.2-176.9178.4-1.8108.7A10 M11 R13 I22 D36 D38A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.43Å; M11-R20 HydrophobicContact CE-CB 4.18Å; M11-R20 HydrophobicContact CE-CG 4.18Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.95Å; R13-R20 VanDerWaalsContact NH2-CA 3.35Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; R20-D36 IonicContact CZ-OD1 3.33Å; R20-D36 IonicContact CZ-OD2 3.84Å; R20-D36 IonicContact NE-OD1 3.98Å; R20-D36 PolarHBondContact NE-OD1 3.25Å; R20-D36 IonicContact NE-OD2 3.01Å; R20-D36 IonicContact NH2-OD1 3.65Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 2.71Å; R20-D36 PolarHBondContact NH2-OD2 2.75Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 2.71Å; R20-D38 PolarHBondContact NE-OD2 2.81Å
21F98.6Very high95.5Very high2 Ų257 Ų571%0.00931%0.312CS..EExtended strand (participates in β ladder)trans-111.5129.2174.1179.5-99.9000110.5Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.36Å; Y8-F21 HydrophobicContact CD2-CE2 4.44Å; Y8-F21 AromaticContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CG-CE2 4.25Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; A10-F21 HydrophobicContact CB-CD2 4.26Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; F21-F35 AromaticContact CD1-CD1 3.83Å; F21-F35 HydrophobicContact CD1-CD1 3.83Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.13Å; F21-F35 HydrophobicContact CE1-CE1 4.44Å; F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 3.36Å; F21-S37 PolarHBondContact O-OG 3Å; F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.22Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.24Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.48Å; F21-Y73 HydrophobicContact CD2-CD1 4.13Å; F21-Y73 HydrophobicContact CD2-CD2 4.5Å; F21-Y73 AromaticContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CD2-CG 3.96Å; F21-Y73 AromaticContact CE2-CD1 3.77Å; F21-Y73 HydrophobicContact CE2-CD1 3.77Å; F21-Y73 AromaticContact CE2-CD2 3.86Å; F21-Y73 HydrophobicContact CE2-CD2 3.86Å; F21-Y73 HydrophobicContact CE2-CE1 4.09Å; F21-Y73 HydrophobicContact CE2-CE2 4.16Å; F21-Y73 AromaticContact CE2-CG 3.67Å; F21-Y73 HydrophobicContact CE2-CG 3.67Å
22I98.7Very high95.5Very high28 Ų2854.4 Ų54.414%0.14430%0.299CS..EExtended strand (participates in β ladder)trans-124.6133.1174.3-60.3173.9000107.7Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.26Å; T9-I22 PolarHBondContact N-O 2.8Å; T9-I22 PolarHBondContact O-N 3.45Å; M11-I22 HydrophobicContact CE-CD1 3.77Å; M11-I22 HydrophobicContact CE-CG1 4.25Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å
23A98.8Very high95.6Very high5 Ų553.7 Ų53.74%0.04129%0.294CS..EExtended strand (participates in β ladder)trans-122.7134.4170.100000109.5Y8 F21 R34 F35Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.29Å; Y8-A23 HydrophobicContact CG-CB 4.2Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 3.41Å; A23-F35 PolarHBondContact O-N 3.01Å
24V98.8Very high95.8Very high21 Ų2153.3 Ų53.313%0.12729%0.292CS..EExtended strand (participates in β ladder)trans-133.4144.9173.9-62.80000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.29Å; Y6-V24 WeakPolarHBondContact CA-O 3.48Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.86Å; F7-V24 PolarHBondContact O-N 2.93Å; I22-V24 HydrophobicContact CG2-CG1 4.16Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.27Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.7Very high96.3Very high0 Ų051.2 Ų51.20%028%0.278CS..EExtended strand (participates in β ladder)trans-123.7140.8177.200000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.52Å; R5-G25 WeakPolarHBondContact O-CA 3.43Å; G25-Q31 WeakPolarHBondContact O-CA 3.2Å; G25-Q31 WeakPolarHBondContact O-CG 3.3Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 2.96Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.02Å
26Y98.7Very high96.8Very high70 Ų7048 Ų4828%0.27524%0.24SC..EExtended strand (participates in β ladder)trans-125.1138.8177.9-72.6-100.5000110.3M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.51Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.38Å; R5-Y26 PolarHBondContact N-O 3.3Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CD2-CE2 4.4Å; F7-Y26 HydrophobicContact CE2-CD2 4.07Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.47Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; Y26-T30 WeakPolarHBondContact CA-O 3.4Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.29Å; Y26-Q31 HydrophobicContact CE2-CG 4.07Å
27V98.4Very high97.3Very high0 Ų039 Ų390%021%0.209CC..EExtended strand (participates in β ladder)trans-108.9120158.8174.60000106.2S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 CarbonylContact O-C 3.6Å; S3-V27 WeakPolarHBondContact O-CA 3.11Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 2.79Å; V27-T30 PolarHBondContact N-O 3.2Å; V27-T30 PolarHBondContact O-N 3.23Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; V27-W50 HydrophobicContact CB-CH2 4.21Å; V27-W50 HydrophobicContact CB-CZ2 4.29Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V27-H170 HydrophobicContact CG2-CB 3.95Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.45Å; V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.87Å
28D96.5Very high97.7Very high36 Ų3639.4 Ų39.419%0.19320%0.197CC..THydrogen-bonded Turntrans48.6-122-163.5-58.3-37.7000110H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.26Å; H2-D28 IonicContact CE1-OD2 3.53Å; H2-D28 IonicContact CG-OD2 3.59Å; H2-D28 IonicContact ND1-OD1 3.77Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 3.2Å; S3-D28 PolarHBondContact N-OD1 2.91Å; S3-D28 PolarHBondContact O-N 3.38Å; S3-D28 PolarHBondContact OG-OD1 3.32Å
29D95.2Very high97.9Very high154 Ų15436.4 Ų36.482%0.82419%0.19SC*.THydrogen-bonded Turntrans-97.17.8179.3-59.9-52.1000113.2V27V27-D29 PolarHBondContact O-N 2.79Å
30T97.2Very high97.9Very high59 Ų5941 Ų4136%0.36223%0.229SC..EExtended strand (participates in β ladder)trans-101.1116-177.6-58.60000111.3Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.4Å; V27-T30 PolarHBondContact N-O 3.2Å; V27-T30 PolarHBondContact O-N 3.23Å; T30-F32 PolarHBondContact O-N 2.92Å; T30-A48 HydrophobicContact CG2-CB 4.2Å; T30-L178 HydrophobicContact CG2-CD2 4.28Å
31Q98.2Very high97.8Very high52 Ų5241 Ų4124%0.24324%0.242CC..EExtended strand (participates in β ladder)trans-66.8126.1172.5-167.5-178.8-400110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.2Å; G25-Q31 WeakPolarHBondContact O-CG 3.3Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.31Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.29Å; Y26-Q31 HydrophobicContact CE2-CG 4.07Å; Q31-V33 PolarHBondContact NE2-O 2.88Å; Q31-R47 HydrophobicContact CB-CB 4.47Å; Q31-R47 HydrophobicContact CG-CB 4.1Å; Q31-R47 HydrophobicContact CG-CG 4.35Å; Q31-R47 CarbonylContact O-C 3.6Å
32F98.3Very high97.7Very high0 Ų042.9 Ų42.90%025%0.254CS..EExtended strand (participates in β ladder)trans-117.8-24.3-178.577-82.1000113.9M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.22Å; Y6-F32 HydrophobicContact CE1-CE1 4.49Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 2.96Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.9Å; V27-F32 HydrophobicContact CG2-CG 4.47Å; T30-F32 PolarHBondContact O-N 2.92Å; F32-P46 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.78Å; F32-A48 HydrophobicContact CB-CB 4.31Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CZ3 4.18Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.08Å; F32-W50 HydrophobicContact CG-CZ3 4.32Å; F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.8Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; F32-H170 AromaticContact CE2-CD2 3.84Å; F32-H170 AromaticContact CE2-NE2 3.6Å
33V98.4Very high97.6Very high6 Ų648.5 Ų48.54%0.03627%0.274CS..EExtended strand (participates in β ladder)trans-136.2153176-73.20000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.04Å; V24-V33 WeakPolarHBondContact CA-O 3.27Å; G25-V33 PolarHBondContact N-O 3.36Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.02Å; Q31-V33 PolarHBondContact NE2-O 2.88Å; V33-T44 HydrophobicContact CB-CG2 3.97Å; V33-T44 HydrophobicContact CG1-CG2 4.1Å; V33-E45 WeakPolarHBondContact CA-O 3.22Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.7Very high97.6Very high62 Ų6248.8 Ų48.823%0.23428%0.275CS..EExtended strand (participates in β ladder)trans-145.1140.3170.9-178.7173.3173.589.75.2111.4A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 3.52Å; R34-D36 PolarHBondContact NH2-OD2 3.01Å; R34-T44 CarbonylContact O-C 3.48Å; R34-T44 WeakPolarHBondContact O-CA 3.34Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 2.9Å; R34-R47 HydrophobicContact CB-CG 3.84Å
35F98.8Very high97.6Very high4 Ų450.5 Ų50.52%0.01828%0.281CS..EExtended strand (participates in β ladder)trans-126.3144.2164.1175.2-84.8000109.5F21 I22 A23 P42 R43 S66 K67F21-F35 AromaticContact CD1-CD1 3.83Å; F21-F35 HydrophobicContact CD1-CD1 3.83Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.13Å; F21-F35 HydrophobicContact CE1-CE1 4.44Å; I22-F35 WeakPolarHBondContact CA-O 3.44Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 3.41Å; A23-F35 PolarHBondContact O-N 3.01Å; F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; F35-R43 VanDerWaalsContact CD2-C 3.48Å; F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.44Å; F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.27Å
36D98.6Very high97.6Very high24 Ų2452.5 Ų52.513%0.12830%0.295CS..EExtended strand (participates in β ladder)trans-138.8118.9176.2-158-35000109.5R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.33Å; R20-D36 IonicContact CZ-OD2 3.84Å; R20-D36 IonicContact NE-OD1 3.98Å; R20-D36 PolarHBondContact NE-OD1 3.25Å; R20-D36 IonicContact NE-OD2 3.01Å; R20-D36 IonicContact NH2-OD1 3.65Å; R20-D36 PolarHBondContact NH2-OD1 2.75Å; R20-D36 IonicContact NH2-OD2 2.71Å; R20-D36 PolarHBondContact NH2-OD2 2.75Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 3.52Å; R34-D36 PolarHBondContact NH2-OD2 3.01Å; D36-D38 PolarHBondContact O-N 3.11Å; D36-D38 PolarHBondContact OD1-N 2.71Å; D36-A39 WeakPolarHBondContact O-CB 3.2Å; D36-A39 PolarHBondContact O-N 2.97Å
37S98Very high97.5Very high25 Ų2554.2 Ų54.218%0.17530%0.3CS..THydrogen-bonded Turntrans-66.2-20-178.468.80000113.3F21F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 3.36Å; F21-S37 PolarHBondContact O-OG 3Å
38D96.6Very high97.4Very high72 Ų7254.5 Ų54.539%0.38530%0.303SS..THydrogen-bonded Turntrans-88.4-3.7179.9-77.84.2000113.2R13 R20 D36R13-D38 IonicContact CZ-OD1 3.15Å; R13-D38 IonicContact CZ-OD2 2.77Å; R13-D38 IonicContact NH1-OD1 2.66Å; R13-D38 PolarHBondContact NH1-OD1 2.83Å; R13-D38 IonicContact NH1-OD2 3.78Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 2.77Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å; R13-D38 IonicContact NH2-OD2 3.68Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.46Å; R20-D38 IonicContact NE-OD2 2.71Å; R20-D38 PolarHBondContact NE-OD2 2.81Å; D36-D38 PolarHBondContact O-N 3.11Å; D36-D38 PolarHBondContact OD1-N 2.71Å
39A96.6Very high97.4Very high40 Ų4057.9 Ų57.933%0.33133%0.327SS..SBendtrans-62.4148.1175.400000110.6D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.2Å; D36-A39 PolarHBondContact O-N 2.97Å; A39-S41 PolarHBondContact O-N 3.07Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.5Å
40A95.8Very high97.4Very high119 Ų11951.2 Ų51.298%0.98329%0.29SS*.SBendtrans-59.3-29.3178.200000112.8
41S95.6Very high97.4Very high81 Ų8148.4 Ų48.457%0.56627%0.273SS*.SBendtrans-132.588.8170.9-170.40000108.5A39 R43A39-S41 PolarHBondContact O-N 3.07Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.07Å
42P96.8Very high97.2Very high42 Ų4252 Ų5227%0.27329%0.29SS..  trans-64.4111.1-175.8-23.434.5000111.8F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; A39-P42 WeakPolarHBondContact O-CD 3.31Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.5Å; P42-K67 VanDerWaalsContact O-CE 3.29Å; P42-K67 WeakPolarHBondContact O-CE 3.26Å
43R98.1Very high97Very high147 Ų14757.6 Ų57.656%0.55532%0.316SS*.  trans-145157.2175.662.5-177.3168.9179-4110.2F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.48Å; S41-R43 PolarHBondContact O-N 2.91Å; S41-R43 VanDerWaalsContact O-N 3.07Å; R43-E45 HydrophobicContact CG-CG 4.06Å; R43-E45 IonicContact NE-OE1 3.24Å; R43-T63 HydrophobicContact CB-CG2 4.16Å
44T98.5Very high96.9Very high10 Ų1057.8 Ų57.86%0.06132%0.316CS..  trans-75.2130.3171-55.70000108.3V33 R34 W59 E62 T63 S66V33-T44 HydrophobicContact CB-CG2 3.97Å; V33-T44 HydrophobicContact CG1-CG2 4.1Å; R34-T44 CarbonylContact O-C 3.48Å; R34-T44 WeakPolarHBondContact O-CA 3.34Å; T44-W59 HydrophobicContact CG2-CE3 4.37Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; T44-E62 HydrophobicContact CG2-CB 4.15Å; T44-E62 PolarHBondContact OG1-O 2.92Å; T44-T63 PolarHBondContact N-OG1 3.24Å; T44-T63 PolarHBondContact OG1-N 3.4Å; T44-S66 PolarHBondContact OG1-OG 3.26Å
45E98.1Very high96.8Very high57 Ų5756.5 Ų56.527%0.26632%0.322SS..EExtended strand (participates in β ladder)trans-119.3144.6-174.6-62.1-176.7157.400111.1V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.22Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 2.9Å; R43-E45 HydrophobicContact CG-CG 4.06Å; R43-E45 IonicContact NE-OE1 3.24Å; E45-R47 VanDerWaalsContact CB-NH1 3.25Å; E45-R47 IonicContact OE2-CZ 2.75Å; E45-R47 IonicContact OE2-NH1 2.65Å; E45-R47 PolarHBondContact OE2-NH1 2.9Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.46Å
46P98.1Very high96.7Very high43 Ų4361 Ų6128%0.27935%0.352SS..EExtended strand (participates in β ladder)trans-65.3147.9172.829.5-36000111F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.57Å; P46-I51 HydrophobicContact CB-CG2 3.45Å; P46-I51 VanDerWaalsContact CB-CG2 3.45Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.34Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R98Very high96.6Very high105 Ų10567.8 Ų67.840%0.39638%0.383SS..  trans-130.4-0.7174.6-65.5-63.9-178.1-101.81.6113.7Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.47Å; Q31-R47 HydrophobicContact CG-CB 4.1Å; Q31-R47 HydrophobicContact CG-CG 4.35Å; Q31-R47 CarbonylContact O-C 3.6Å; F32-R47 PolarHBondContact O-N 2.78Å; R34-R47 HydrophobicContact CB-CG 3.84Å; E45-R47 VanDerWaalsContact CB-NH1 3.25Å; E45-R47 IonicContact OE2-CZ 2.75Å; E45-R47 IonicContact OE2-NH1 2.65Å; E45-R47 PolarHBondContact OE2-NH1 2.9Å; E45-R47 IonicContact OE2-NH2 3.71Å; E45-R47 PolarHBondContact OE2-NH2 3.46Å
48A96.3Very high96.6Very high7 Ų767.2 Ų67.26%0.05838%0.377CS..SBendtrans-139.1144.9171.800000110.1T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.2Å; F32-A48 HydrophobicContact CB-CB 4.31Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.15Å; A48-W50 PolarHBondContact O-N 3.08Å; A48-I51 VanDerWaalsContact O-CG2 3.26Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 2.84Å
49P95.8Very high96.7Very high107 Ų10765.7 Ų65.770%0.69537%0.366SS*.G310 helixtrans-58.8-36-175.1-27.135.3000114.3I51 E52P49-I51 PolarHBondContact O-N 2.95Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.1Å
50W95Very high96.7Very high14 Ų1469.1 Ų69.15%0.05338%0.379CS..G310 helixtrans-69.8-15.3-175.555.8-104.9000114.5V27 F32 A48 Q53 H170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.21Å; V27-W50 HydrophobicContact CB-CZ2 4.29Å; V27-W50 HydrophobicContact CG2-CH2 3.82Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.21Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.18Å; F32-W50 AromaticContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CH2 3.78Å; F32-W50 HydrophobicContact CD2-CZ3 4.18Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.08Å; F32-W50 HydrophobicContact CG-CZ3 4.32Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.15Å; A48-W50 PolarHBondContact O-N 3.08Å; W50-Q53 VanDerWaalsContact O-CG 3.27Å; W50-Q53 WeakPolarHBondContact O-CG 3.29Å; W50-Q53 PolarHBondContact O-OE1 2.87Å; W50-H170 HydrophobicContact CH2-CB 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.6Å; W50-H170 AromaticContact CZ3-CG 3.78Å; W50-H170 AromaticContact CZ3-ND1 3.98Å; W50-N173 HydrophobicContact CE3-CB 4.29Å; W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å
51I96.8Very high96.8Very high0 Ų069.7 Ų69.70%036%0.356CS..G310 helixtrans-86.2-18.5174-161.169.7000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.8Å; F32-I51 HydrophobicContact CD2-CG1 3.93Å; F32-I51 HydrophobicContact CE2-CD1 4.16Å; F32-I51 WeakPolarHBondContact O-CG2 3.41Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; P46-I51 HydrophobicContact CB-CG2 3.45Å; P46-I51 VanDerWaalsContact CB-CG2 3.45Å; A48-I51 VanDerWaalsContact O-CG2 3.26Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 2.84Å; P49-I51 PolarHBondContact O-N 2.95Å; I51-Q53 PolarHBondContact O-N 3.5Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; I51-E54 HydrophobicContact CD1-CG 3.72Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.18Å; I51-E54 PolarHBondContact O-N 3.23Å; I51-Y58 HydrophobicContact CD1-CE1 4.25Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.76Å; I51-W59 HydrophobicContact CG2-CZ2 4.01Å; I51-W59 WeakPolarHBondContact O-CZ2 3.5Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.29Å
52E95Very high96.9Very high128 Ų12866.8 Ų66.860%0.59833%0.333SS*.THydrogen-bonded Turntrans-64.9-18.4-177.7-62.5-178.5-173.400112.8P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.1Å; E52-E54 PolarHBondContact O-N 3.43Å
53Q94.1Very high97Very high116 Ų11665.5 Ų65.554%0.54233%0.325SS..THydrogen-bonded Turntrans-72.2-13.3173.272.9-168.846.800113.9W50 I51 N173W50-Q53 VanDerWaalsContact O-CG 3.27Å; W50-Q53 WeakPolarHBondContact O-CG 3.29Å; W50-Q53 PolarHBondContact O-OE1 2.87Å; I51-Q53 PolarHBondContact O-N 3.5Å; I51-Q53 VanDerWaalsContact O-N 3.11Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å
54E95.9Very high97Very high10 Ų1063.9 Ų63.95%0.04732%0.323CS..SBendtrans-65.7136.7173.4-70-62.6156.600110.8I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.72Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.18Å; I51-E54 PolarHBondContact O-N 3.23Å; E52-E54 PolarHBondContact O-N 3.43Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.93Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.16Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; E54-W59 HydrophobicContact CB-CZ2 4.47Å; E54-W59 PolarHBondContact O-NE1 3.37Å; E54-R169 VanDerWaalsContact CD-NH2 3.34Å; E54-R169 IonicContact OE1-CZ 3.06Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 2.95Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 PolarHBondContact OE1-NH2 3.32Å; E54-R169 IonicContact OE2-CZ 3.34Å; E54-R169 VanDerWaalsContact OE2-CZ 3.24Å; E54-R169 IonicContact OE2-NE 3.6Å; E54-R169 IonicContact OE2-NH2 2.74Å; E54-R169 PolarHBondContact OE2-NH2 3.45Å; E54-N173 PolarHBondContact OE1-ND2 3.26Å
55G96.1Very high97Very high35 Ų3566.1 Ų66.136%0.36133%0.334SS..  trans-72.4169.5-176.200000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.4Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 3.02Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P97Very high97Very high98 Ų9863.5 Ų63.564%0.63632%0.322SS*.Hα-helixtrans-57.3-34.7-178.222.7-33.5000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.48Å; P56-W59 PolarHBondContact O-N 2.69Å; P56-W59 VanDerWaalsContact O-N 3.15Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.02Å
57E97.5Very high97Very high168 Ų16866.1 Ų66.179%0.78533%0.329SS*.Hα-helixtrans-60.3-35.7178.4-64.7179.8178.800113.1G55 R61G55-E57 PolarHBondContact O-N 3.4Å; E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.03Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y96.8Very high97Very high13 Ų1364.6 Ų64.65%0.05133%0.332CS..Hα-helixtrans-64.9-50.1174.5170.3-96.2000110.3I51 E54 G55 P56 D60 R61 E62 W166I51-Y58 HydrophobicContact CD1-CE1 4.25Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 3.93Å; E54-Y58 HydrophobicContact CG-CD2 4.46Å; E54-Y58 HydrophobicContact CG-CE1 4.16Å; E54-Y58 HydrophobicContact CG-CG 4.09Å; G55-Y58 WeakPolarHBondContact O-CB 3.46Å; G55-Y58 PolarHBondContact O-N 3.02Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.48Å; Y58-D60 PolarHBondContact O-N 2.98Å; Y58-R61 PolarHBondContact O-N 2.83Å; Y58-E62 HydrophobicContact CD1-CG 4.44Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.81Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.78Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.77Å; Y58-W166 HydrophobicContact CD2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å
59W98.1Very high97.1Very high39 Ų3965.8 Ų65.815%0.14834%0.337CS..Hα-helixtrans-64.6-39.6-178-65112.6000113V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; T44-W59 HydrophobicContact CG2-CE3 4.37Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.7Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CG-CH2 4.34Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.83Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.76Å; I51-W59 HydrophobicContact CG2-CZ2 4.01Å; I51-W59 WeakPolarHBondContact O-CZ2 3.5Å; E54-W59 HydrophobicContact CB-CZ2 4.47Å; E54-W59 PolarHBondContact O-NE1 3.37Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 2.69Å; P56-W59 VanDerWaalsContact O-N 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 2.65Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.1Very high97.2Very high113 Ų11361.9 Ų61.960%0.60431%0.311SS*.Hα-helixtrans-65.2-44.2176.2-74.3-20000111P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.02Å; Y58-D60 PolarHBondContact O-N 2.98Å; D60-T63 PolarHBondContact O-N 3.27Å; D60-Q64 WeakPolarHBondContact O-CB 3.19Å; D60-Q64 PolarHBondContact O-N 3.37Å
61R97.7Very high97.3Very high131 Ų13165.7 Ų65.749%0.49433%0.33SS..Hα-helixtrans-62.5-51.2176.6-179.6179.5176.3176-0.2111.8E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.25Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.03Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 2.83Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.23Å; R61-Q64 PolarHBondContact O-N 2.81Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 3.92Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 3.01Å
62E97.9Very high97.3Very high20 Ų2068.7 Ų68.79%0.09335%0.348CS..Hα-helixtrans-63.8-36-179.6-71.9-54125.700112.1T44 Y58 S66T44-E62 HydrophobicContact CG2-CB 4.15Å; T44-E62 PolarHBondContact OG1-O 2.92Å; Y58-E62 HydrophobicContact CD1-CG 4.44Å; Y58-E62 HydrophobicContact CD2-CG 4.19Å; Y58-E62 HydrophobicContact CE1-CG 4.08Å; Y58-E62 HydrophobicContact CE2-CG 3.81Å; Y58-E62 HydrophobicContact CG-CG 4.5Å; Y58-E62 WeakPolarHBondContact O-CB 3.4Å; Y58-E62 WeakPolarHBondContact O-CG 3.4Å; Y58-E62 PolarHBondContact O-N 2.78Å; E62-S66 WeakPolarHBondContact O-CB 3.2Å; E62-S66 PolarHBondContact O-N 3.42Å; E62-S66 PolarHBondContact O-OG 2.65Å
63T98.5Very high97.5Very high15 Ų1563.1 Ų63.19%0.09232%0.321CS..Hα-helixtrans-64.1-44.9173.4-66.40000111R43 T44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.16Å; T44-T63 PolarHBondContact N-OG1 3.24Å; T44-T63 PolarHBondContact OG1-N 3.4Å; W59-T63 WeakPolarHBondContact O-CB 3.47Å; W59-T63 PolarHBondContact O-N 2.65Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 3.27Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.23Å; T63-S66 PolarHBondContact O-N 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.21Å
64Q98.3Very high97.6Very high112 Ų11260.4 Ų60.452%0.52331%0.306SS..Hα-helixtrans-65.9-40.5179.4-172.8582800111.9D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.19Å; D60-Q64 PolarHBondContact O-N 3.37Å; R61-Q64 PolarHBondContact O-N 2.81Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.34Å; Q64-S66 PolarHBondContact O-N 2.99Å; Q64-K67 PolarHBondContact O-N 3.25Å; Q64-T68 PolarHBondContact O-N 3.07Å; Q64-T68 PolarHBondContact O-OG1 3.09Å; Q64-T68 VanDerWaalsContact O-OG1 3.12Å
65I97.6Very high97.6Very high57 Ų5763.1 Ų63.129%0.29232%0.319SS..Hα-helixtrans-59-46.8173.4-70.4167.5000110.3R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.92Å; R61-I65 WeakPolarHBondContact O-CG1 3.31Å; R61-I65 PolarHBondContact O-N 3.01Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 3.15Å; I65-T68 PolarHBondContact O-N 3.15Å; I65-N69 WeakPolarHBondContact O-CB 3.44Å; I65-N69 PolarHBondContact O-N 3.19Å; I65-N69 PolarHBondContact O-ND2 3.3Å
66S98.3Very high97.7Very high3 Ų363.2 Ų63.22%0.02131%0.311CS..Hα-helixtrans-63.8-37.8179.2-62.40000112.9F35 T44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.42Å; F35-S66 VanDerWaalsContact CG-CB 3.44Å; T44-S66 PolarHBondContact OG1-OG 3.26Å; E62-S66 WeakPolarHBondContact O-CB 3.2Å; E62-S66 PolarHBondContact O-N 3.42Å; E62-S66 PolarHBondContact O-OG 2.65Å; T63-S66 PolarHBondContact O-N 3.26Å; Q64-S66 VanDerWaalsContact C-N 3.34Å; Q64-S66 PolarHBondContact O-N 2.99Å; S66-N69 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-N 2.78Å; S66-T70 PolarHBondContact O-OG1 2.85Å
67K97.9Very high97.7Very high97 Ų9759 Ų5942%0.42228%0.283SS..Hα-helixtrans-65.6-43.1174-74.3176.7179.6175.70112.2F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.27Å; P42-K67 VanDerWaalsContact O-CE 3.29Å; P42-K67 WeakPolarHBondContact O-CE 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.21Å; Q64-K67 PolarHBondContact O-N 3.25Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 3.15Å; K67-T70 WeakPolarHBondContact O-CB 3.47Å; K67-T70 PolarHBondContact O-N 3.19Å; K67-Q71 PolarHBondContact O-N 2.88Å
68T98.2Very high97.6Very high73 Ų7356 Ų5645%0.44827%0.265SS..Hα-helixtrans-61.1-46.1173.5-60.90000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.07Å; Q64-T68 PolarHBondContact O-OG1 3.09Å; Q64-T68 VanDerWaalsContact O-OG1 3.12Å; I65-T68 PolarHBondContact O-N 3.15Å; T68-T70 VanDerWaalsContact C-N 3.3Å; T68-T70 PolarHBondContact O-N 3.01Å; T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 2.81Å; T68-T72 PolarHBondContact O-N 3.31Å; T68-T72 PolarHBondContact O-OG1 3.05Å
69N98Very high97.6Very high33 Ų3357.5 Ų57.518%0.17627%0.273CS..Hα-helixtrans-62.7-34.2178-77.3-36000113Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.34Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.22Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; I65-N69 WeakPolarHBondContact O-CB 3.44Å; I65-N69 PolarHBondContact O-N 3.19Å; I65-N69 PolarHBondContact O-ND2 3.3Å; S66-N69 PolarHBondContact O-N 2.88Å; N69-Q71 PolarHBondContact O-N 3.17Å; N69-T72 PolarHBondContact O-N 2.77Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.32Å; N69-Y73 WeakPolarHBondContact O-CB 3.44Å; N69-Y73 WeakPolarHBondContact O-CD2 3.3Å; N69-Y73 PolarHBondContact O-N 2.81Å
70T98Very high97.6Very high24 Ų2455.7 Ų55.715%0.14727%0.267CS..Hα-helixtrans-55.3-41.3172.9-58.90000111.2F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.24Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.48Å; S66-T70 PolarHBondContact O-N 2.78Å; S66-T70 PolarHBondContact O-OG1 2.85Å; K67-T70 WeakPolarHBondContact O-CB 3.47Å; K67-T70 PolarHBondContact O-N 3.19Å; T68-T70 VanDerWaalsContact C-N 3.3Å; T68-T70 PolarHBondContact O-N 3.01Å; T70-R74 PolarHBondContact O-N 3.31Å
71Q97.4Very high97.5Very high95 Ų9551.5 Ų51.544%0.44424%0.244SC..Hα-helixtrans-73.8-43.4178.1-59.1-56.7-42.200112.4K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.88Å; T68-Q71 WeakPolarHBondContact O-CB 3.48Å; T68-Q71 PolarHBondContact O-N 2.81Å; N69-Q71 PolarHBondContact O-N 3.17Å; Q71-Y73 PolarHBondContact O-N 2.98Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 3.03Å; Q71-E75 PolarHBondContact O-N 2.7Å
72T97.6Very high97.4Very high62 Ų6252 Ų5238%0.3825%0.246SC..Hα-helixtrans-59.4-46.2177.3-59.50000111.5T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 3.31Å; T68-T72 PolarHBondContact O-OG1 3.05Å; N69-T72 PolarHBondContact O-N 2.77Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.04Å; T72-E75 PolarHBondContact O-N 2.98Å; T72-E75 VanDerWaalsContact O-N 3.12Å; T72-N76 PolarHBondContact O-N 2.82Å; T72-N76 PolarHBondContact O-OD1 3.48Å
73Y97.7Very high97.4Very high11 Ų1153.5 Ų53.54%0.04325%0.251CS..Hα-helixtrans-71.4-30.3-176.7-81.3-121.2000112.3Y8 A10 F21 N69 Q71 E75 N76 L77 W94 T96Y8-Y73 WeakPolarHBondContact CB-OH 3.36Å; Y8-Y73 HydrophobicContact CD2-CE2 4.15Å; Y8-Y73 AromaticContact CD2-CZ 3.85Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.14Å; A10-Y73 HydrophobicContact CB-CD1 3.93Å; A10-Y73 HydrophobicContact CB-CG 4.25Å; F21-Y73 HydrophobicContact CD2-CD1 4.13Å; F21-Y73 HydrophobicContact CD2-CD2 4.5Å; F21-Y73 AromaticContact CD2-CG 3.96Å; F21-Y73 HydrophobicContact CD2-CG 3.96Å; F21-Y73 AromaticContact CE2-CD1 3.77Å; F21-Y73 HydrophobicContact CE2-CD1 3.77Å; F21-Y73 AromaticContact CE2-CD2 3.86Å; F21-Y73 HydrophobicContact CE2-CD2 3.86Å; F21-Y73 HydrophobicContact CE2-CE1 4.09Å; F21-Y73 HydrophobicContact CE2-CE2 4.16Å; F21-Y73 AromaticContact CE2-CG 3.67Å; F21-Y73 HydrophobicContact CE2-CG 3.67Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.32Å; N69-Y73 WeakPolarHBondContact O-CB 3.44Å; N69-Y73 WeakPolarHBondContact O-CD2 3.3Å; N69-Y73 PolarHBondContact O-N 2.81Å; Q71-Y73 PolarHBondContact O-N 2.98Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; Y73-N76 PolarHBondContact O-N 2.84Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 2.88Å; Y73-W94 AromaticContact CD1-CD1 3.43Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.43Å; Y73-W94 HydrophobicContact CD1-CG 4.4Å; Y73-W94 AromaticContact CE1-CD1 3.53Å; Y73-W94 AromaticContact CE1-NE1 3.97Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.38Å; Y73-T96 VanDerWaalsContact CZ-OG1 3.32Å; Y73-T96 WeakPolarHBondContact OH-CB 3.24Å; Y73-T96 PolarHBondContact OH-OG1 3.37Å
74R97.1Very high97.3Very high60 Ų6055.8 Ų55.823%0.22626%0.259CS..Hα-helixtrans-59.3-44.6168.5175-178.971.6164.90.7111.5E18 P19 T70 Q71 T72 L77 R78E18-R74 VanDerWaalsContact CD-NH1 3.32Å; E18-R74 IonicContact OE1-NH1 2.98Å; E18-R74 PolarHBondContact OE1-NH1 3.46Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 2.97Å; E18-R74 IonicContact OE2-NE 3.97Å; E18-R74 IonicContact OE2-NH1 3.94Å; E18-R74 PolarHBondContact OE2-NH1 3.1Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.09Å; T70-R74 PolarHBondContact O-N 3.31Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 3.03Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.04Å; R74-L77 PolarHBondContact O-N 3.15Å; R74-R78 PolarHBondContact O-N 3.4Å
75E96.9Very high97.2Very high66 Ų6657.7 Ų57.731%0.30827%0.272SS..Hα-helixtrans-70.5-37177.7-171.255.3-147.600111.7Q71 T72 Y73 L77 R78 I79 R82Q71-E75 PolarHBondContact O-N 2.7Å; T72-E75 PolarHBondContact O-N 2.98Å; T72-E75 VanDerWaalsContact O-N 3.12Å; Y73-E75 VanDerWaalsContact C-N 3.33Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.92Å; E75-R78 WeakPolarHBondContact O-CB 3.49Å; E75-R78 PolarHBondContact O-N 3.03Å; E75-R78 WeakPolarHBondContact OE2-CD 3.19Å; E75-R78 IonicContact OE2-NH1 3.38Å; E75-R78 PolarHBondContact OE2-NH1 2.96Å; E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.35Å; E75-I79 WeakPolarHBondContact O-CG1 3.36Å; E75-I79 PolarHBondContact O-N 2.9Å; E75-R82 IonicContact OE1-CZ 2.83Å; E75-R82 IonicContact OE1-NH1 3.37Å; E75-R82 IonicContact OE1-NH2 2.69Å; E75-R82 PolarHBondContact OE1-NH2 2.74Å
76N97.2Very high97.1Very high38 Ų3858.1 Ų58.120%0.20327%0.273CS..Hα-helixtrans-57.8-43.4173.8-68.1-12.3000111.8T72 Y73 R78 I79 A80 W94T72-N76 PolarHBondContact O-N 2.82Å; T72-N76 PolarHBondContact O-OD1 3.48Å; Y73-N76 PolarHBondContact O-N 2.84Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.99Å; N76-I79 PolarHBondContact O-N 2.72Å; N76-A80 WeakPolarHBondContact O-CB 3.16Å; N76-A80 PolarHBondContact O-N 3.02Å; N76-W94 HydrophobicContact CB-CD2 3.96Å; N76-W94 HydrophobicContact CB-CE3 4.39Å; N76-W94 HydrophobicContact CB-CG 4.27Å; N76-W94 HydrophobicContact CB-CZ2 4.3Å
77L97.6Very high96.9Very high9 Ų961.8 Ų61.85%0.04730%0.299CS..Hα-helixtrans-58.4-42.7173.9-78.3167.9000112.1A10 P19 Y73 R74 E75 L81 H92 W94 Y117A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-L77 HydrophobicContact CB-CG 4.48Å; P19-L77 HydrophobicContact CB-CD1 3.69Å; P19-L77 HydrophobicContact CG-CD1 3.82Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 2.88Å; R74-L77 PolarHBondContact O-N 3.15Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.92Å; L77-L81 WeakPolarHBondContact O-CB 3Å; L77-L81 PolarHBondContact O-N 2.84Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-W94 HydrophobicContact CD2-CB 3.72Å; L77-W94 HydrophobicContact CG-CB 3.97Å; L77-Y117 HydrophobicContact CD2-CE2 4.15Å
78R95.9Very high96.5Very high106 Ų10665 Ų6540%0.432%0.315SS..Hα-helixtrans-67.5-39.2177.5-68.8172.9179.2162.5-1.2112.5R74 E75 N76 R82R74-R78 PolarHBondContact O-N 3.4Å; E75-R78 WeakPolarHBondContact O-CB 3.49Å; E75-R78 PolarHBondContact O-N 3.03Å; E75-R78 WeakPolarHBondContact OE2-CD 3.19Å; E75-R78 IonicContact OE2-NH1 3.38Å; E75-R78 PolarHBondContact OE2-NH1 2.96Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.99Å; R78-R82 WeakPolarHBondContact O-CG 3.5Å; R78-R82 PolarHBondContact O-N 2.88Å
79I96.5Very high96.1Very high44 Ų4465.4 Ų65.423%0.22633%0.326CS..Hα-helixtrans-64.6-48.8176.1-70.3167.4000110.1E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 HydrophobicContact CG-CG1 4.35Å; E75-I79 WeakPolarHBondContact O-CG1 3.36Å; E75-I79 PolarHBondContact O-N 2.9Å; N76-I79 PolarHBondContact O-N 2.72Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.36Å; I79-R82 VanDerWaalsContact CG1-NH2 3.25Å; I79-R82 WeakPolarHBondContact O-CB 3.05Å; I79-R82 PolarHBondContact O-N 2.86Å; I79-R82 VanDerWaalsContact O-N 3.16Å; I79-Y83 HydrophobicContact CG2-CD1 4.41Å; I79-Y83 HydrophobicContact CG2-CD2 3.84Å; I79-Y83 HydrophobicContact CG2-CE1 4.08Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 3.06Å
80A96.8Very high95.8Very high1 Ų165 Ų651%0.00833%0.33CS..Hα-helixtrans-58.6-47.5178.900000110.9N76 R82 Y83 Y84 W94 Y117N76-A80 WeakPolarHBondContact O-CB 3.16Å; N76-A80 PolarHBondContact O-N 3.02Å; A80-R82 PolarHBondContact O-N 2.86Å; A80-Y83 PolarHBondContact O-N 2.83Å; A80-Y84 VanDerWaalsContact O-CD2 3.24Å; A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 2.84Å; A80-W94 HydrophobicContact CB-CE3 4.06Å; A80-W94 HydrophobicContact CB-CZ3 3.93Å; A80-Y117 HydrophobicContact CB-CD1 4.22Å; A80-Y117 HydrophobicContact CB-CD2 3.95Å; A80-Y117 HydrophobicContact CB-CE1 3.91Å; A80-Y117 HydrophobicContact CB-CE2 3.64Å; A80-Y117 HydrophobicContact CB-CG 4.24Å
81L96.4Very high95.7Very high25 Ų2568 Ų6813%0.13135%0.351CS..Hα-helixtrans-51.9-44.6176.1-165.984.6000112.2L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CB 3Å; L77-L81 PolarHBondContact O-N 2.84Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.36Å; L81-N85 PolarHBondContact O-N 2.98Å; L81-N85 VanDerWaalsContact O-N 3.11Å; L81-Q86 HydrophobicContact CD1-CB 3.52Å; L81-Q86 HydrophobicContact CG-CB 4.07Å; L81-Q86 WeakPolarHBondContact CG-O 3Å; L81-Q86 PolarHBondContact O-N 2.95Å; L81-E88 HydrophobicContact CD2-CB 4.41Å; L81-E88 HydrophobicContact CD2-CG 3.61Å; L81-H92 VanDerWaalsContact CD1-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.38Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.15Å
82R96.3Very high95.7Very high140 Ų14064.2 Ų64.253%0.52833%0.334SS..Hα-helixtrans-67.5-43.4176.9-70.6-174.8-66.2-112.12.2112.4E75 R78 I79 A80 Y84 N85E75-R82 IonicContact OE1-CZ 2.83Å; E75-R82 IonicContact OE1-NH1 3.37Å; E75-R82 IonicContact OE1-NH2 2.69Å; E75-R82 PolarHBondContact OE1-NH2 2.74Å; R78-R82 WeakPolarHBondContact O-CG 3.5Å; R78-R82 PolarHBondContact O-N 2.88Å; I79-R82 VanDerWaalsContact CG1-NH2 3.25Å; I79-R82 WeakPolarHBondContact O-CB 3.05Å; I79-R82 PolarHBondContact O-N 2.86Å; I79-R82 VanDerWaalsContact O-N 3.16Å; A80-R82 PolarHBondContact O-N 2.86Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.93Å; R82-N85 PolarHBondContact O-N 3.49Å
83Y97.1Very high95.8Very high52 Ų5263 Ų6320%0.20433%0.326CS..Hα-helixtrans-63.7-35-179.9-71.7-8.6000112.8I79 A80 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.41Å; I79-Y83 HydrophobicContact CG2-CD2 3.84Å; I79-Y83 HydrophobicContact CG2-CE1 4.08Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.32Å; I79-Y83 PolarHBondContact O-N 3.06Å; A80-Y83 PolarHBondContact O-N 2.83Å; Y83-I141 HydrophobicContact CD1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.08Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 VanDerWaalsContact OH-CG2 3.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.46Å; Y83-K145 WeakPolarHBondContact OH-CE 3.06Å; Y83-K145 PolarHBondContact OH-NZ 3.47Å
84Y97Very high95.8Very high64 Ų6463 Ų6325%0.25133%0.326SS..THydrogen-bonded Turntrans-933178.7-69.3-75.3000113.9A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.24Å; A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 2.84Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 2.93Å; Y84-Q86 PolarHBondContact O-N 3.48Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.53Å; Y84-Y117 HydrophobicContact CD2-CE1 3.53Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.26Å; Y84-Y122 AromaticContact CE2-CE2 3.88Å; Y84-Y122 HydrophobicContact CE2-CE2 3.88Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.46Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.43Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.46Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.29Å; Y84-D136 PolarHBondContact OH-OD2 2.61Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N96.2Very high95.9Very high152 Ų15263.4 Ų63.481%0.81333%0.331SS*.THydrogen-bonded Turntrans51.340.5-176.3-59.6-58.8000113.2L81 R82L81-N85 PolarHBondContact O-N 2.98Å; L81-N85 VanDerWaalsContact O-N 3.11Å; R82-N85 PolarHBondContact O-N 3.49Å
86Q95.9Very high96Very high65 Ų6560.6 Ų60.630%0.30432%0.318SS..  trans-90.1158.4-176.9-73.3168.9-36.100112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD1-CB 3.52Å; L81-Q86 HydrophobicContact CG-CB 4.07Å; L81-Q86 WeakPolarHBondContact CG-O 3Å; L81-Q86 PolarHBondContact O-N 2.95Å; Y84-Q86 PolarHBondContact O-N 3.48Å; Q86-H92 PolarHBondContact NE2-CE1 2.66Å; Q86-H92 PolarHBondContact OE1-CE1 3.38Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å
87S92.9Very high96Very high80 Ų8060.2 Ų60.256%0.55932%0.315SS*.  trans-82.3141179.1177.20000111.8A89 G90S87-A89 PolarHBondContact O-N 3.4Å; S87-A89 VanDerWaalsContact O-N 3.1Å; S87-A89 PolarHBondContact OG-N 2.89Å; S87-G90 PolarHBondContact O-N 2.92Å
88E89.1Confident96.1Very high166 Ų16661.3 Ų61.378%0.77632%0.319SS*.THydrogen-bonded Turntrans-62.3-15.8172.8-64.5-173.2167.900113.8L81 G90L81-E88 HydrophobicContact CD2-CB 4.41Å; L81-E88 HydrophobicContact CD2-CG 3.61Å; E88-G90 PolarHBondContact O-N 3.16Å
89A91Very high96.2Very high81 Ų8156.3 Ų56.367%0.66930%0.3SS*.THydrogen-bonded Turntrans-74.1-15174.200000112.9P14 S87P14-A89 WeakPolarHBondContact CG-O 3.42Å; S87-A89 PolarHBondContact O-N 3.4Å; S87-A89 VanDerWaalsContact O-N 3.1Å; S87-A89 PolarHBondContact OG-N 2.89Å
90G92Very high96.3Very high25 Ų2554.2 Ų54.226%0.25829%0.289SS..SBendtrans-78.6140.8178.400000113S12 P14 S87 E88 H92S12-G90 PolarHBondContact OG-O 3.29Å; P14-G90 VanDerWaalsContact CG-C 3.46Å; P14-G90 WeakPolarHBondContact CG-O 3.37Å; S87-G90 PolarHBondContact O-N 2.92Å; E88-G90 PolarHBondContact O-N 3.16Å; G90-H92 PolarHBondContact O-CD2 3.23Å
91S95.3Very high96.4Very high85 Ų8555.3 Ų55.359%0.59430%0.295SS*.  trans-87.7128.4168.3-173.30000109S12S12-S91 PolarHBondContact O-OG 3.45Å; S12-S91 WeakPolarHBondContact OG-CA 3.45Å
92H97.8Very high96.5Very high17 Ų1754.2 Ų54.28%0.07929%0.29CS..  trans-131.9150.4-172-64.5-72.7000110.6S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.76Å; S12-H92 PolarHBondContact OG-N 2.94Å; S12-H92 PolarHBondContact OG-O 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 VanDerWaalsContact CD1-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.38Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.15Å; Q86-H92 PolarHBondContact NE2-CE1 2.66Å; Q86-H92 PolarHBondContact OE1-CE1 3.38Å; G90-H92 PolarHBondContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.77Å; H92-D118 WeakPolarHBondContact CA-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.94Å; H92-D118 IonicContact CG-OD1 2.88Å; H92-D118 IonicContact CG-OD2 3.97Å; H92-D118 IonicContact ND1-OD1 3.84Å; H92-D118 IonicContact ND1-OD2 3.24Å; H92-D118 PolarHBondContact ND1-OD2 3.29Å
93T98.3Very high96.5Very high36 Ų3648 Ų4822%0.22127%0.269CS..EExtended strand (participates in β ladder)trans-126.6127.4-176.9-59.30000110.3T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.92Å; A10-T93 CarbonylContact O-C 3.52Å; A10-T93 WeakPolarHBondContact O-CA 3.37Å; M11-T93 HydrophobicContact CG-CG2 4.16Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; T93-D118 PolarHBondContact N-OD1 2.86Å; T93-D118 PolarHBondContact O-N 3.27Å
94W98.6Very high96.3Very high10 Ų1051.8 Ų51.84%0.03830%0.3CS..EExtended strand (participates in β ladder)trans-112.2126.9172.3-176.5-79.8000109.2T9 A10 Y73 N76 L77 A80 Y115 Y117 Y122T9-W94 WeakPolarHBondContact CA-O 3.38Å; A10-W94 PolarHBondContact N-O 3.21Å; A10-W94 PolarHBondContact O-N 3.04Å; Y73-W94 AromaticContact CD1-CD1 3.43Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.43Å; Y73-W94 HydrophobicContact CD1-CG 4.4Å; Y73-W94 AromaticContact CE1-CD1 3.53Å; Y73-W94 AromaticContact CE1-NE1 3.97Å; N76-W94 HydrophobicContact CB-CD2 3.96Å; N76-W94 HydrophobicContact CB-CE3 4.39Å; N76-W94 HydrophobicContact CB-CG 4.27Å; N76-W94 HydrophobicContact CB-CZ2 4.3Å; L77-W94 HydrophobicContact CD2-CB 3.72Å; L77-W94 HydrophobicContact CG-CB 3.97Å; A80-W94 HydrophobicContact CB-CE3 4.06Å; A80-W94 HydrophobicContact CB-CZ3 3.93Å; W94-Y115 AromaticContact CE2-CD1 3.91Å; W94-Y115 AromaticContact CZ2-CD1 3.68Å; W94-Y115 HydrophobicContact CZ2-CD1 3.68Å; W94-Y115 HydrophobicContact CZ2-CE1 4.45Å; W94-Y115 HydrophobicContact CZ2-CG 4.23Å; W94-Y115 AromaticContact NE1-CD1 3.61Å; W94-Y117 AromaticContact CE3-CD2 3.78Å; W94-Y117 HydrophobicContact CE3-CD2 3.78Å; W94-Y117 HydrophobicContact CE3-CG 4.28Å; W94-Y117 HydrophobicContact CZ3-CD2 4.44Å; W94-Y122 AromaticContact CH2-CD1 3.55Å; W94-Y122 HydrophobicContact CH2-CD1 3.55Å; W94-Y122 AromaticContact CH2-CE1 3.53Å; W94-Y122 HydrophobicContact CH2-CE1 3.53Å; W94-Y122 HydrophobicContact CH2-CG 4.23Å; W94-Y122 HydrophobicContact CZ2-CD1 4.36Å; W94-Y122 HydrophobicContact CZ3-CD1 4.13Å; W94-Y122 HydrophobicContact CZ3-CE1 4.15Å; W94-Y122 HydrophobicContact CZ3-CG 4.4Å
95Q98.6Very high96.2Very high70 Ų7054 Ų5433%0.32732%0.316SS..EExtended strand (participates in β ladder)trans-127.9148.1-176.2-70.9173.9-66.900111.2Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.25Å; T9-Q95 HydrophobicContact CG2-CG 3.89Å; T93-Q95 HydrophobicContact CG2-CG 3.84Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.44Å; Q95-A116 HydrophobicContact CB-CB 4.27Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.19Å
96T98.5Very high96Very high6 Ų647.5 Ų47.54%0.03729%0.285CS..EExtended strand (participates in β ladder)trans-137.4136.7172-48.40000109.4F7 Y8 Y73 Y98 Q114 Y115F7-T96 WeakPolarHBondContact CA-O 3.42Å; Y8-T96 PolarHBondContact N-O 2.85Å; Y8-T96 PolarHBondContact O-N 3.49Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.38Å; Y73-T96 VanDerWaalsContact CZ-OG1 3.32Å; Y73-T96 WeakPolarHBondContact OH-CB 3.24Å; Y73-T96 PolarHBondContact OH-OG1 3.37Å; T96-Y98 HydrophobicContact CG2-CD1 4.25Å; T96-Q114 CarbonylContact C-O 3.58Å; T96-Q114 WeakPolarHBondContact CA-O 3.46Å; T96-Q114 WeakPolarHBondContact CG2-O 3.37Å; T96-Y115 HydrophobicContact CG2-CD1 3.76Å; T96-Y115 HydrophobicContact CG2-CE1 3.47Å; T96-Y115 VanDerWaalsContact CG2-CE1 3.47Å; T96-Y115 HydrophobicContact CG2-CE2 4.32Å; T96-Y115 HydrophobicContact CG2-CG 4.31Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.47Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.41Å
97M98.5Very high96Very high31 Ų3152.7 Ų52.715%0.15330%0.302CS..EExtended strand (participates in β ladder)trans-118128.2164.8-175.2-79.3-68.300108.4R5 Y6 F7 H112 N113 Q114R5-M97 HydrophobicContact CG-SD 4.47Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.95Å; F7-M97 HydrophobicContact CE1-CG 3.27Å; F7-M97 HydrophobicContact CG-CG 4.41Å; F7-M97 HydrophobicContact CZ-CG 3.77Å; M97-H112 HydrophobicContact CE-CB 3.98Å; M97-H112 HydrophobicContact SD-CB 3.99Å; M97-N113 CarbonylContact O-C 3.6Å; M97-N113 WeakPolarHBondContact O-CA 3.18Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 VanDerWaalsContact CE-OE1 3.27Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 3.46Å
98Y98.6Very high96.3Very high32 Ų3251.3 Ų51.313%0.12529%0.288CS..EExtended strand (participates in β ladder)trans-145.3155.3173.672.5-84.3000111.1R5 Y6 Y8 T96 H112 N113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.21Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.48Å; Y6-Y98 HydrophobicContact CD2-CD2 4.39Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 2.79Å; Y6-Y98 PolarHBondContact O-N 2.86Å; Y8-Y98 AromaticContact CD2-CE1 3.94Å; Y8-Y98 HydrophobicContact CD2-CE1 3.94Å; Y8-Y98 HydrophobicContact CE1-CE1 4.16Å; Y8-Y98 AromaticContact CE2-CE1 3.53Å; Y8-Y98 HydrophobicContact CE2-CE1 3.53Å; Y8-Y98 AromaticContact CE2-CZ 3.99Å; Y8-Y98 HydrophobicContact CG-CE1 4.42Å; Y8-Y98 AromaticContact CZ-CE1 3.68Å; Y8-Y98 AromaticContact CZ-CZ 3.88Å; Y8-Y98 PolarHBondContact OH-OH 2.82Å; T96-Y98 HydrophobicContact CG2-CD1 4.25Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.25Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.39Å; Y98-Y158 AromaticContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CD2-CE1 3.9Å; Y98-Y158 AromaticContact CE2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å
99G98.6Very high96.7Very high0 Ų049.2 Ų49.20%028%0.281CS..EExtended strand (participates in β ladder)trans164.9-179.2-173.100000113.5M4 H112 L159M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.29Å; G99-H112 PolarHBondContact N-O 3.38Å; G99-H112 PolarHBondContact O-N 3.44Å; G99-L159 WeakPolarHBondContact O-CD2 3.17Å
100C98.7Very high97Very high0 Ų049.3 Ų49.30%026%0.264CS..EExtended strand (participates in β ladder)trans-136.3147.8178.954.50000111.1S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.45Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 3.38Å; M4-C100 PolarHBondContact O-N 3.5Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.19Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å
101D98.5Very high97.3Very high24 Ų2448.5 Ų48.513%0.12826%0.256CS..EExtended strand (participates in β ladder)trans-107.2138.8169.6-53.9-32.4000108.4H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.45Å; H2-D101 WeakPolarHBondContact O-CA 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.24Å; R5-D101 IonicContact CZ-OD1 2.65Å; R5-D101 IonicContact NH2-OD1 3.35Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.78Å; D101-L109 HydrophobicContact CB-CB 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.43Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.22Å; D101-R110 PolarHBondContact N-O 3.18Å; D101-R110 PolarHBondContact O-N 3.24Å; D101-H112 IonicContact OD1-NE2 3.25Å; D101-H112 IonicContact OD2-CD2 3.73Å; D101-H112 IonicContact OD2-CE1 3.48Å; D101-H112 IonicContact OD2-NE2 3.59Å; D101-H112 PolarHBondContact OD2-NE2 2.85Å
102V98.2Very high97.5Very high3 Ų345.5 Ų45.52%0.01823%0.232CC..EExtended strand (participates in β ladder)trans-118.4141.2175.5-62.80000111.8S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.15Å; S1-V102 VanDerWaalsContact CB-O 3.3Å; S1-V102 WeakPolarHBondContact CB-O 3.14Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 2.66Å; H2-V102 PolarHBondContact O-N 2.87Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.14Å; V102-R107 WeakPolarHBondContact CB-O 3.42Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.9Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G96.8Very high97.5Very high9 Ų945 Ų459%0.09323%0.23CC..  trans-70.1174.3174.100000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 2.81Å; G103-G106 WeakPolarHBondContact O-CA 3.27Å; G103-G106 PolarHBondContact O-N 2.85Å; G103-R107 PolarHBondContact N-O 2.89Å
104P93.8Very high97.5Very high132 Ų13247.3 Ų47.386%0.85724%0.238SC*.THydrogen-bonded Turntrans-59.5-25.3173.5-22.634000114G106P104-G106 PolarHBondContact O-N 2.87Å
105D93.9Very high97.5Very high111 Ų11148.5 Ų48.559%0.59424%0.243SC*.THydrogen-bonded Turntrans-79.92.1173.565.5-8.7000113.1G103 R107G103-D105 PolarHBondContact O-N 2.81Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 3.16Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 3Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å
106G92.8Very high97.5Very high15 Ų1546 Ų4616%0.15523%0.234CC..SBendtrans72.13-178.300000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.27Å; G103-G106 PolarHBondContact O-N 2.85Å; P104-G106 PolarHBondContact O-N 2.87Å; G106-V164 WeakPolarHBondContact O-CG1 3.25Å; G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 3.14Å; G106-R168 PolarHBondContact O-NH2 3.49Å
107R96.4Very high97.5Very high173 Ų17346.3 Ų46.365%0.65324%0.235SC*.SBendtrans-79.8155.1179.3-61.7-178.671117.8-1.2110.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.14Å; V102-R107 WeakPolarHBondContact CB-O 3.42Å; G103-R107 PolarHBondContact N-O 2.89Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 3.16Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 3Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; R107-L109 PolarHBondContact O-N 3.46Å
108L98.1Very high97.5Very high51 Ų5147.8 Ų47.827%0.26724%0.243SC..EExtended strand (participates in β ladder)trans-55.9123.4173.3-176.369.8000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.46Å; L108-L129 HydrophobicContact CD2-CD1 4.13Å; L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 3.99Å
109L97.8Very high97.4Very high123 Ų12349 Ų4964%0.64427%0.266SS*.EExtended strand (participates in β ladder)trans-96-42.6170.7-179.963.8000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.43Å; D101-L109 PolarHBondContact O-N 2.83Å; R107-L109 PolarHBondContact O-N 3.46Å
110R97.9Very high97.4Very high83 Ų8356.8 Ų56.831%0.31330%0.3SS..EExtended strand (participates in β ladder)trans-156.2135.7-177.8-174.7177.8-175.697.6-1.6111.7C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.22Å; D101-R110 HydrophobicContact CB-CB 4.22Å; D101-R110 PolarHBondContact N-O 3.18Å; D101-R110 PolarHBondContact O-N 3.24Å; L108-R110 WeakPolarHBondContact CD1-O 3.46Å; R110-H112 WeakPolarHBondContact CD-CE1 3.46Å; R110-H112 WeakPolarHBondContact CD-NE2 3.36Å; R110-H112 PolarHBondContact NE-CE1 2.82Å; R110-E127 IonicContact CZ-OE1 2.82Å; R110-E127 IonicContact NH1-OE1 3.56Å; R110-E127 PolarHBondContact NH1-OE1 3.4Å; R110-E127 IonicContact NH1-OE2 3.67Å; R110-E127 PolarHBondContact NH1-OE2 3.04Å; R110-E127 IonicContact NH2-OE1 3.89Å; R110-E127 PolarHBondContact NH2-OE1 2.88Å
111G98.4Very high97.4Very high7 Ų763.1 Ų63.17%0.07233%0.334CS..EExtended strand (participates in β ladder)trans-100.1147.5167.100000111.5
112H98.3Very high97.4Very high23 Ų2362.1 Ų62.111%0.10633%0.328CS..EExtended strand (participates in β ladder)trans-130136.9179.5-57.5-95.1000110.2M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.98Å; M97-H112 HydrophobicContact SD-CB 3.99Å; Y98-H112 WeakPolarHBondContact CA-O 3.35Å; Y98-H112 WeakPolarHBondContact CB-O 3.25Å; G99-H112 PolarHBondContact N-O 3.38Å; G99-H112 PolarHBondContact O-N 3.44Å; D101-H112 IonicContact OD1-NE2 3.25Å; D101-H112 IonicContact OD2-CD2 3.73Å; D101-H112 IonicContact OD2-CE1 3.48Å; D101-H112 IonicContact OD2-NE2 3.59Å; D101-H112 PolarHBondContact OD2-NE2 2.85Å; R110-H112 WeakPolarHBondContact CD-CE1 3.46Å; R110-H112 WeakPolarHBondContact CD-NE2 3.36Å; R110-H112 PolarHBondContact NE-CE1 2.82Å
113N98.6Very high97.4Very high7 Ų762.1 Ų62.14%0.03733%0.328CS..EExtended strand (participates in β ladder)trans-156.3107.7168.6-169.5-86.4000108.8M97 Y98 Y115 L125 L155M97-N113 CarbonylContact O-C 3.6Å; M97-N113 WeakPolarHBondContact O-CA 3.18Å; Y98-N113 WeakPolarHBondContact CB-ND2 3.39Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.06Å; N113-L125 HydrophobicContact CB-CB 3.94Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 PolarHBondContact O-N 2.81Å; N113-L155 HydrophobicContact CB-CD1 4.47Å
114Q98.5Very high97.5Very high83 Ų8362.9 Ų62.939%0.38833%0.333SS..EExtended strand (participates in β ladder)trans-136.5138.5-169.8-61.7179-16.400109.9T96 M97 A124T96-Q114 CarbonylContact C-O 3.58Å; T96-Q114 WeakPolarHBondContact CA-O 3.46Å; T96-Q114 WeakPolarHBondContact CG2-O 3.37Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 VanDerWaalsContact CE-OE1 3.27Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 3.46Å; Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.92Å
115Y98.6Very high97.8Very high36 Ų3657.2 Ų57.214%0.14130%0.296CS..EExtended strand (participates in β ladder)trans-121.3142.5178.5-62.4-95.4000110.6W94 Q95 T96 N113 Y122 I123 W146W94-Y115 AromaticContact CE2-CD1 3.91Å; W94-Y115 AromaticContact CZ2-CD1 3.68Å; W94-Y115 HydrophobicContact CZ2-CD1 3.68Å; W94-Y115 HydrophobicContact CZ2-CE1 4.45Å; W94-Y115 HydrophobicContact CZ2-CG 4.23Å; W94-Y115 AromaticContact NE1-CD1 3.61Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.44Å; T96-Y115 HydrophobicContact CG2-CD1 3.76Å; T96-Y115 HydrophobicContact CG2-CE1 3.47Å; T96-Y115 VanDerWaalsContact CG2-CE1 3.47Å; T96-Y115 HydrophobicContact CG2-CE2 4.32Å; T96-Y115 HydrophobicContact CG2-CG 4.31Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.47Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.41Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.06Å; Y115-Y122 WeakPolarHBondContact O-CB 3.46Å; Y115-Y122 PolarHBondContact O-N 2.65Å; Y115-I123 HydrophobicContact CD2-CG2 3.74Å; Y115-I123 HydrophobicContact CG-CG2 4.18Å; Y115-I123 PolarHBondContact N-O 2.89Å; Y115-I123 PolarHBondContact O-N 3.16Å; Y115-W146 AromaticContact CD2-CH2 3.7Å; Y115-W146 HydrophobicContact CD2-CH2 3.7Å; Y115-W146 AromaticContact CD2-CZ3 3.96Å; Y115-W146 HydrophobicContact CD2-CZ3 3.96Å; Y115-W146 HydrophobicContact CE1-CH2 4.2Å; Y115-W146 AromaticContact CE2-CH2 3.24Å; Y115-W146 HydrophobicContact CE2-CH2 3.24Å; Y115-W146 HydrophobicContact CE2-CZ2 4.42Å; Y115-W146 AromaticContact CE2-CZ3 3.56Å; Y115-W146 HydrophobicContact CE2-CZ3 3.56Å; Y115-W146 HydrophobicContact CG-CH2 4.35Å; Y115-W146 AromaticContact CZ-CH2 3.54Å
116A98.7Very high98Very high17 Ų1754 Ų5414%0.1428%0.279CS..EExtended strand (participates in β ladder)trans-132.3147.5175.500000110.8Q95 K120Q95-A116 HydrophobicContact CB-CB 4.27Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.19Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.13Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.06Å
117Y98.5Very high98.2Very high12 Ų1259.9 Ų59.95%0.04730%0.302CS..EExtended strand (participates in β ladder)trans-129.5127.4176.7-174.9-122.4000109.9L77 A80 Y84 Q86 H92 T93 W94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.15Å; A80-Y117 HydrophobicContact CB-CD1 4.22Å; A80-Y117 HydrophobicContact CB-CD2 3.95Å; A80-Y117 HydrophobicContact CB-CE1 3.91Å; A80-Y117 HydrophobicContact CB-CE2 3.64Å; A80-Y117 HydrophobicContact CB-CG 4.24Å; Y84-Y117 AromaticContact CD2-CD1 3.73Å; Y84-Y117 HydrophobicContact CD2-CD1 3.73Å; Y84-Y117 AromaticContact CD2-CE1 3.53Å; Y84-Y117 HydrophobicContact CD2-CE1 3.53Å; Y84-Y117 AromaticContact CE2-CD1 3.54Å; Y84-Y117 HydrophobicContact CE2-CD1 3.54Å; Y84-Y117 AromaticContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CE2-CE1 3.88Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 PolarHBondContact OE1-OH 2.94Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.77Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.35Å; T93-Y117 VanDerWaalsContact O-CD2 3.27Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; W94-Y117 AromaticContact CE3-CD2 3.78Å; W94-Y117 HydrophobicContact CE3-CD2 3.78Å; W94-Y117 HydrophobicContact CE3-CG 4.28Å; W94-Y117 HydrophobicContact CZ3-CD2 4.44Å; Y117-G119 PolarHBondContact O-N 2.91Å; Y117-K120 PolarHBondContact N-O 3.04Å; Y117-K120 PolarHBondContact O-N 3.23Å
118D97.9Very high98.3Very high62 Ų6255.6 Ų55.633%0.33229%0.292SS..THydrogen-bonded Turntrans50.539.1-174.6-67.1-18.4000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.94Å; H92-D118 IonicContact CG-OD1 2.88Å; H92-D118 IonicContact CG-OD2 3.97Å; H92-D118 IonicContact ND1-OD1 3.84Å; H92-D118 IonicContact ND1-OD2 3.24Å; H92-D118 PolarHBondContact ND1-OD2 3.29Å; T93-D118 PolarHBondContact N-OD1 2.86Å; T93-D118 PolarHBondContact O-N 3.27Å; D118-K120 VanDerWaalsContact C-N 3.26Å; D118-K120 PolarHBondContact O-N 3.24Å
119G97.1Very high98.3Very high59 Ų5953.7 Ų53.761%0.60828%0.282SS*.THydrogen-bonded Turntrans75.48.4178.400000114.9Y117Y117-G119 PolarHBondContact O-N 2.91Å
120K98.3Very high98.3Very high162 Ų16250.9 Ų50.970%0.70427%0.273SS*.EExtended strand (participates in β ladder)trans-111.5148175.1-61.6179.8-177.3177.10110.4A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.13Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.06Å; Y117-K120 PolarHBondContact N-O 3.04Å; Y117-K120 PolarHBondContact O-N 3.23Å; D118-K120 VanDerWaalsContact C-N 3.26Å; D118-K120 PolarHBondContact O-N 3.24Å; K120-Y122 PolarHBondContact O-N 3.48Å
121D98.5Very high98.3Very high134 Ų13448.8 Ų48.872%0.71727%0.271SS*.EExtended strand (participates in β ladder)trans-54.2140.4173.5-64.4-18.6000110.4A135D121-A135 HydrophobicContact CB-CB 4.2Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.6Very high98.3Very high2 Ų249.1 Ų49.11%0.00827%0.27CS..EExtended strand (participates in β ladder)trans-118.4-67.1178-177.8-103.4000110.4Y84 W94 Y115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.26Å; Y84-Y122 AromaticContact CE2-CE2 3.88Å; Y84-Y122 HydrophobicContact CE2-CE2 3.88Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.46Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.43Å; W94-Y122 AromaticContact CH2-CD1 3.55Å; W94-Y122 HydrophobicContact CH2-CD1 3.55Å; W94-Y122 AromaticContact CH2-CE1 3.53Å; W94-Y122 HydrophobicContact CH2-CE1 3.53Å; W94-Y122 HydrophobicContact CH2-CG 4.23Å; W94-Y122 HydrophobicContact CZ2-CD1 4.36Å; W94-Y122 HydrophobicContact CZ3-CD1 4.13Å; W94-Y122 HydrophobicContact CZ3-CE1 4.15Å; W94-Y122 HydrophobicContact CZ3-CG 4.4Å; Y115-Y122 WeakPolarHBondContact O-CB 3.46Å; Y115-Y122 PolarHBondContact O-N 2.65Å; K120-Y122 PolarHBondContact O-N 3.48Å; Y122-A135 WeakPolarHBondContact O-CB 2.97Å; Y122-A135 PolarHBondContact O-N 3.15Å; Y122-A138 PolarHBondContact OH-O 2.84Å; Y122-A139 HydrophobicContact CD1-CB 4.37Å; Y122-A139 HydrophobicContact CD2-CB 3.91Å; Y122-A139 HydrophobicContact CE1-CB 4.25Å; Y122-A139 HydrophobicContact CE2-CB 3.81Å; Y122-A139 HydrophobicContact CG-CB 4.19Å; Y122-A139 WeakPolarHBondContact O-CB 3.38Å; Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 3.22Å
123I98.7Very high98.3Very high4 Ų451.8 Ų51.82%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-146.8142.2176.3-164.4175.8000110.4Y115 W132 T133 T134 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.74Å; Y115-I123 HydrophobicContact CG-CG2 4.18Å; Y115-I123 PolarHBondContact N-O 2.89Å; Y115-I123 PolarHBondContact O-N 3.16Å; I123-W132 HydrophobicContact CD1-CB 4.13Å; I123-W132 HydrophobicContact CD1-CD2 4.17Å; I123-W132 HydrophobicContact CD1-CE3 3.96Å; I123-W132 HydrophobicContact CD1-CG 4.27Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 3.94Å; I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.39Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; I123-T134 HydrophobicContact CB-CG2 4.47Å; I123-T134 HydrophobicContact CD1-CG2 3.87Å; I123-T134 HydrophobicContact CG1-CG2 3.78Å; I123-T142 HydrophobicContact CD1-CG2 4.34Å; I123-Q143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.68Å
124A98.8Very high98.3Very high24 Ų2453 Ų5320%0.19830%0.296CS..EExtended strand (participates in β ladder)trans-134138.1178.800000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.45Å; Q114-A124 HydrophobicContact CG-CB 3.92Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.82Å
125L98.8Very high98.3Very high13 Ų1351.9 Ų51.97%0.06830%0.301CS..EExtended strand (participates in β ladder)trans-71.5129.6168.8-174.467.7000109N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.94Å; N113-L125 HydrophobicContact CB-CD2 4.16Å; N113-L125 PolarHBondContact O-N 2.81Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.28Å; L125-W132 HydrophobicContact CB-CZ3 3.76Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.14Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-L155 HydrophobicContact CD2-CB 4.23Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å
126N98.6Very high98.2Very high44 Ų4452.8 Ų52.824%0.23531%0.308CS..  trans-75.3166.5179.4-67.2-27000111.5D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.27Å; N126-D128 VanDerWaalsContact O-N 3.15Å; N126-L129 PolarHBondContact O-N 2.63Å; N126-S131 WeakPolarHBondContact CB-O 3.15Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 3.34Å; N126-W132 PolarHBondContact ND2-N 3.33Å; N126-T133 WeakPolarHBondContact OD1-CB 2.84Å; N126-T133 PolarHBondContact OD1-N 3.13Å; N126-T133 PolarHBondContact OD1-OG1 2.82Å
127E97.5Very high98.1Very high138 Ų13857.1 Ų57.165%0.64533%0.333SS*.THydrogen-bonded Turntrans-62.3-24.1-176.2-48.4-167.6169.400113.6R110 L129R110-E127 IonicContact CZ-OE1 2.82Å; R110-E127 IonicContact NH1-OE1 3.56Å; R110-E127 PolarHBondContact NH1-OE1 3.4Å; R110-E127 IonicContact NH1-OE2 3.67Å; R110-E127 PolarHBondContact NH1-OE2 3.04Å; R110-E127 IonicContact NH2-OE1 3.89Å; R110-E127 PolarHBondContact NH2-OE1 2.88Å; E127-L129 PolarHBondContact O-N 2.93Å
128D97.8Very high98.1Very high84 Ų8457 Ų5745%0.44934%0.335SS..THydrogen-bonded Turntrans-72.1-4.817567.120.8000113.5N126 S130 S131N126-D128 PolarHBondContact O-N 3.27Å; N126-D128 VanDerWaalsContact O-N 3.15Å; D128-S130 PolarHBondContact O-N 3.48Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact OD1-N 2.96Å; D128-S130 PolarHBondContact OD1-OG 3.43Å; D128-S130 PolarHBondContact OD2-OG 2.93Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 3.12Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 3.46Å
129L98.1Very high98Very high11 Ų1154 Ų546%0.05832%0.319CS..SBendtrans52.231.4-177.9-53.7-178.1000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.13Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; N126-L129 PolarHBondContact O-N 2.63Å; E127-L129 PolarHBondContact O-N 2.93Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.05Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.32Å
130S97.7Very high98.1Very high64 Ų6454.6 Ų54.645%0.44831%0.306SS..SBendtrans-141.4-31-176.668.80000113.5D128D128-S130 PolarHBondContact O-N 3.48Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact OD1-N 2.96Å; D128-S130 PolarHBondContact OD1-OG 3.43Å; D128-S130 PolarHBondContact OD2-OG 2.93Å
131S98.1Very high98.1Very high38 Ų3850 Ų5027%0.26629%0.288SS..  trans-111.3164-178.869.70000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.15Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 3.34Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.34Å; D128-S131 PolarHBondContact OD1-OG 3.12Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.34Å; D128-S131 PolarHBondContact OD2-OG 3.46Å
132W98.7Very high98.1Very high14 Ų1444.2 Ų44.25%0.05326%0.258CS..EExtended strand (participates in β ladder)trans-123.3143.1-174.7-59.293.2000111.6I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.13Å; I123-W132 HydrophobicContact CD1-CD2 4.17Å; I123-W132 HydrophobicContact CD1-CE3 3.96Å; I123-W132 HydrophobicContact CD1-CG 4.27Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 3.94Å; A124-W132 WeakPolarHBondContact O-CA 3.41Å; L125-W132 HydrophobicContact CB-CE3 4.06Å; L125-W132 HydrophobicContact CB-CH2 4.28Å; L125-W132 HydrophobicContact CB-CZ3 3.76Å; L125-W132 HydrophobicContact CD1-CD2 4.19Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.96Å; L125-W132 HydrophobicContact CD1-CZ3 4.14Å; N126-W132 PolarHBondContact ND2-N 3.33Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-W146 HydrophobicContact CD2-CE3 4.3Å; W132-W146 HydrophobicContact CE3-CE3 4.07Å; W132-W146 HydrophobicContact CE3-CZ3 4.19Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.31Å; W132-W146 HydrophobicContact CH2-CE3 3.31Å; W132-W146 AromaticContact CH2-CZ3 3.5Å; W132-W146 HydrophobicContact CH2-CZ3 3.5Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.49Å; W132-W146 AromaticContact CZ2-CE3 3.62Å; W132-W146 HydrophobicContact CZ2-CE3 3.62Å; W132-W146 HydrophobicContact CZ2-CZ3 4.28Å; W132-W146 AromaticContact CZ3-CE3 3.59Å; W132-W146 HydrophobicContact CZ3-CE3 3.59Å; W132-W146 AromaticContact CZ3-CZ3 3.48Å; W132-W146 HydrophobicContact CZ3-CZ3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.48Å; W132-E151 HydrophobicContact CZ2-CB 4.32Å; W132-A152 HydrophobicContact CZ2-CB 4.11Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.98Å; W132-L155 HydrophobicContact CZ3-CD1 4.4Å
133T98.6Very high98Very high79 Ų7946 Ų4649%0.48527%0.266SS..EExtended strand (participates in β ladder)trans-105.2128.2165.5-65.40000108.8I123 A124 N126I123-T133 CarbonylContact C-O 3.55Å; I123-T133 WeakPolarHBondContact CA-O 3.39Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 2.82Å; N126-T133 WeakPolarHBondContact OD1-CB 2.84Å; N126-T133 PolarHBondContact OD1-N 3.13Å; N126-T133 PolarHBondContact OD1-OG1 2.82Å
134T98.4Very high98Very high33 Ų3353.6 Ų53.620%0.20229%0.294CS..EExtended strand (participates in β ladder)trans-110.5142.7178.547.80000111I123 A139 Q140 Q143I123-T134 HydrophobicContact CB-CG2 4.47Å; I123-T134 HydrophobicContact CD1-CG2 3.87Å; I123-T134 HydrophobicContact CG1-CG2 3.78Å; T134-A139 HydrophobicContact CG2-CB 3.97Å; T134-Q140 HydrophobicContact CG2-CG 4.42Å; T134-Q140 WeakPolarHBondContact OG1-CG 3.27Å; T134-Q143 HydrophobicContact CG2-CB 3.66Å; T134-Q143 HydrophobicContact CG2-CG 4.28Å; T134-Q143 VanDerWaalsContact CG2-OE1 3.23Å; T134-Q143 PolarHBondContact OG1-OE1 2.96Å
135A97.9Very high98Very high60 Ų6058.1 Ų58.150%0.49631%0.31SS..SBendtrans-82-32.3-179.300000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.2Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 2.97Å; Y122-A135 PolarHBondContact O-N 3.15Å
136D97.3Very high98Very high55 Ų5559.9 Ų59.929%0.29432%0.315SS..SBendtrans-153.6-178.1-176.765.929.4000113.3Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.46Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.29Å; Y84-D136 PolarHBondContact OH-OD2 2.61Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.14Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 2.9Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 3.27Å; D136-Q140 WeakPolarHBondContact O-CG 3.02Å; D136-Q140 PolarHBondContact O-N 2.84Å; D136-Q140 VanDerWaalsContact O-N 3.12Å
137T97.1Very high97.9Very high107 Ų10762.2 Ų62.266%0.65633%0.325SS*.Hα-helixtrans-66.1-27.9-179.4-47.80000113.3Q140T137-Q140 PolarHBondContact O-N 3.46Å
138A96.8Very high98Very high10 Ų1059.7 Ų59.78%0.08333%0.328CS..Hα-helixtrans-70.4-44.1175.600000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 PolarHBondContact OH-O 2.84Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.14Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.36Å; D136-A138 PolarHBondContact OD1-N 2.9Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.97Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.2Å; A138-I141 PolarHBondContact O-N 3.35Å
139A97.9Very high98Very high0 Ų058.2 Ų58.20%033%0.327CS..Hα-helixtrans-61.1-32.6174.300000113.3Y122 T134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.37Å; Y122-A139 HydrophobicContact CD2-CB 3.91Å; Y122-A139 HydrophobicContact CE1-CB 4.25Å; Y122-A139 HydrophobicContact CE2-CB 3.81Å; Y122-A139 HydrophobicContact CG-CB 4.19Å; Y122-A139 WeakPolarHBondContact O-CB 3.38Å; T134-A139 HydrophobicContact CG2-CB 3.97Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 3.27Å; A139-I141 PolarHBondContact O-N 3.13Å; A139-T142 WeakPolarHBondContact O-CB 3.33Å; A139-T142 PolarHBondContact O-N 2.94Å; A139-Q143 PolarHBondContact O-N 2.8Å
140Q98.4Very high98Very high71 Ų7165 Ų6533%0.33235%0.352SS..Hα-helixtrans-60.5-27.1173.3-72.1175.24.200113.3T134 D136 T137 A138 R144T134-Q140 HydrophobicContact CG2-CG 4.42Å; T134-Q140 WeakPolarHBondContact OG1-CG 3.27Å; D136-Q140 WeakPolarHBondContact O-CG 3.02Å; D136-Q140 PolarHBondContact O-N 2.84Å; D136-Q140 VanDerWaalsContact O-N 3.12Å; T137-Q140 PolarHBondContact O-N 3.46Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.97Å; Q140-R144 WeakPolarHBondContact O-CG 3.33Å; Q140-R144 PolarHBondContact O-N 2.99Å
141I97.9Very high98Very high65 Ų6564.9 Ų64.933%0.33334%0.344SS..Hα-helixtrans-67.4-43.1174.3-56.2170.2000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CD1 4.38Å; Y83-I141 HydrophobicContact CE1-CG2 4.08Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 3.98Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 VanDerWaalsContact OH-CG2 3.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.46Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.2Å; A138-I141 PolarHBondContact O-N 3.35Å; A139-I141 PolarHBondContact O-N 3.13Å; I141-K145 WeakPolarHBondContact O-CG 2.99Å; I141-K145 PolarHBondContact O-N 3.37Å
142T97.8Very high98Very high13 Ų1363.5 Ų63.58%0.0834%0.335CS..Hα-helixtrans-63.8-46.3174.7-66.50000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 3.22Å; I123-T142 HydrophobicContact CD1-CG2 4.34Å; A139-T142 WeakPolarHBondContact O-CB 3.33Å; A139-T142 PolarHBondContact O-N 2.94Å; T142-R144 PolarHBondContact O-N 3.46Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 3.73Å; T142-W146 HydrophobicContact CG2-CZ3 4.32Å; T142-W146 PolarHBondContact O-N 3.23Å
143Q98.4Very high98Very high38 Ų3866.4 Ų66.418%0.17835%0.349CS..Hα-helixtrans-51.9-52.6178.7177178.512.100111.9I123 W132 T134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.9Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; T134-Q143 HydrophobicContact CG2-CB 3.66Å; T134-Q143 HydrophobicContact CG2-CG 4.28Å; T134-Q143 VanDerWaalsContact CG2-OE1 3.23Å; T134-Q143 PolarHBondContact OG1-OE1 2.96Å; A139-Q143 PolarHBondContact O-N 2.8Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.98Å; Q143-W146 PolarHBondContact O-N 3.44Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.39Å; Q143-E147 PolarHBondContact NE2-OE1 3.1Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.28Å
144R98.4Very high97.9Very high165 Ų16569 Ų6962%0.62336%0.356SS*.Hα-helixtrans-59.3-37.7-179.1-68.4171.3-169.9164.96.4112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.33Å; Q140-R144 PolarHBondContact O-N 2.99Å; T142-R144 PolarHBondContact O-N 3.46Å; R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.42Å; R144-A148 VanDerWaalsContact O-N 3.11Å
145K97.7Very high97.9Very high119 Ų11969 Ų6952%0.51735%0.354SS..Hα-helixtrans-67.2-44.2176.8-71.6178.2172.5-172.10111.5Y83 I141 T142 Q143 A148 A149Y83-K145 WeakPolarHBondContact OH-CE 3.06Å; Y83-K145 PolarHBondContact OH-NZ 3.47Å; I141-K145 WeakPolarHBondContact O-CG 2.99Å; I141-K145 PolarHBondContact O-N 3.37Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.98Å; K145-A148 PolarHBondContact O-N 3.05Å; K145-A149 WeakPolarHBondContact O-CB 3.24Å; K145-A149 PolarHBondContact O-N 3.28Å
146W98.1Very high97.9Very high49 Ų4970.3 Ų70.319%0.18635%0.347CS..Hα-helixtrans-70.7-36.8-178.5-74.33.9000112.8Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.7Å; Y115-W146 HydrophobicContact CD2-CH2 3.7Å; Y115-W146 AromaticContact CD2-CZ3 3.96Å; Y115-W146 HydrophobicContact CD2-CZ3 3.96Å; Y115-W146 HydrophobicContact CE1-CH2 4.2Å; Y115-W146 AromaticContact CE2-CH2 3.24Å; Y115-W146 HydrophobicContact CE2-CH2 3.24Å; Y115-W146 HydrophobicContact CE2-CZ2 4.42Å; Y115-W146 AromaticContact CE2-CZ3 3.56Å; Y115-W146 HydrophobicContact CE2-CZ3 3.56Å; Y115-W146 HydrophobicContact CG-CH2 4.35Å; Y115-W146 AromaticContact CZ-CH2 3.54Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.68Å; W132-W146 HydrophobicContact CD2-CE3 4.3Å; W132-W146 HydrophobicContact CE3-CE3 4.07Å; W132-W146 HydrophobicContact CE3-CZ3 4.19Å; W132-W146 HydrophobicContact CH2-CD2 4.45Å; W132-W146 AromaticContact CH2-CE3 3.31Å; W132-W146 HydrophobicContact CH2-CE3 3.31Å; W132-W146 AromaticContact CH2-CZ3 3.5Å; W132-W146 HydrophobicContact CH2-CZ3 3.5Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.49Å; W132-W146 AromaticContact CZ2-CE3 3.62Å; W132-W146 HydrophobicContact CZ2-CE3 3.62Å; W132-W146 HydrophobicContact CZ2-CZ3 4.28Å; W132-W146 AromaticContact CZ3-CE3 3.59Å; W132-W146 HydrophobicContact CZ3-CE3 3.59Å; W132-W146 AromaticContact CZ3-CZ3 3.48Å; W132-W146 HydrophobicContact CZ3-CZ3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.48Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.12Å; T142-W146 HydrophobicContact CG2-CZ2 3.73Å; T142-W146 HydrophobicContact CG2-CZ3 4.32Å; T142-W146 PolarHBondContact O-N 3.23Å; Q143-W146 PolarHBondContact O-N 3.44Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.07Å; W146-R150 PolarHBondContact O-N 2.87Å; W146-E151 HydrophobicContact CB-CB 3.94Å; W146-E151 HydrophobicContact CB-CG 3.79Å; W146-E151 HydrophobicContact CD2-CG 4.44Å; W146-E151 HydrophobicContact CG-CB 4.17Å; W146-E151 HydrophobicContact CG-CG 3.77Å; W146-E151 PolarHBondContact O-N 3.12Å
147E98.4Very high97.9Very high93 Ų9370.8 Ų70.844%0.43536%0.358SS..Hα-helixtrans-63.1-46171.5-72.9171.5173.700110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.39Å; Q143-E147 PolarHBondContact NE2-OE1 3.1Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.38Å; Q143-E147 PolarHBondContact O-N 3.28Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.37Å; E147-R150 PolarHBondContact O-N 2.91Å; E147-R150 VanDerWaalsContact O-N 3.1Å
148A98.3Very high98Very high86 Ų8668.4 Ų68.471%0.71134%0.337SS*.Hα-helixtrans-62.5-34.8176.200000112.9R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.42Å; R144-A148 VanDerWaalsContact O-N 3.11Å; K145-A148 PolarHBondContact O-N 3.05Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A97.9Very high98Very high53 Ų5368 Ų6844%0.43833%0.334SS..THydrogen-bonded Turntrans-85.1-2.5176.600000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.24Å; K145-A149 PolarHBondContact O-N 3.28Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.07Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.37Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.2Å
150R97.7Very high98.1Very high154 Ų15473.1 Ų73.158%0.58136%0.358SS*.THydrogen-bonded Turntrans55.236.9-177-55174.770.8-169.20.1113W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.87Å; E147-R150 PolarHBondContact O-N 2.91Å; E147-R150 VanDerWaalsContact O-N 3.1Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.27Å; R150-E153 HydrophobicContact CB-CG 4.43Å; R150-E153 VanDerWaalsContact CZ-CD 3.47Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 VanDerWaalsContact NE-CD 3.26Å; R150-E153 IonicContact NE-OE1 2.73Å; R150-E153 PolarHBondContact NE-OE1 3.43Å; R150-E153 IonicContact NE-OE2 3.25Å; R150-E153 PolarHBondContact NE-OE2 3.41Å; R150-E153 IonicContact NH1-OE2 3.96Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.63Å; R150-E153 IonicContact NH2-OE2 2.79Å; R150-E153 PolarHBondContact NH2-OE2 2.93Å; R150-E153 WeakPolarHBondContact O-CB 3.44Å; R150-E153 PolarHBondContact O-N 3.31Å
151E97.9Very high98Very high60 Ų6070.8 Ų70.828%0.2835%0.353SS..Hα-helixtrans-58.4-35.3-176.6-68.7-69.8178.300112.9W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.32Å; W146-E151 HydrophobicContact CB-CB 3.94Å; W146-E151 HydrophobicContact CB-CG 3.79Å; W146-E151 HydrophobicContact CD2-CG 4.44Å; W146-E151 HydrophobicContact CG-CB 4.17Å; W146-E151 HydrophobicContact CG-CG 3.77Å; W146-E151 PolarHBondContact O-N 3.12Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.2Å; E151-E153 PolarHBondContact O-N 2.88Å; E151-E153 VanDerWaalsContact O-N 3.16Å; E151-Q154 PolarHBondContact O-N 3.44Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; E151-L155 PolarHBondContact O-N 3.37Å
152A98.3Very high98Very high9 Ų971 Ų717%0.07435%0.354CS..Hα-helixtrans-58-31178.300000112.4L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; W132-A152 HydrophobicContact CZ2-CB 4.11Å; R150-A152 PolarHBondContact O-N 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.47Å
153E98.1Very high98Very high76 Ų7670.4 Ų70.436%0.35535%0.35SS..Hα-helixtrans-71.4-38.5178.9-64.2178.4-163.500112.4R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.43Å; R150-E153 VanDerWaalsContact CZ-CD 3.47Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.11Å; R150-E153 VanDerWaalsContact NE-CD 3.26Å; R150-E153 IonicContact NE-OE1 2.73Å; R150-E153 PolarHBondContact NE-OE1 3.43Å; R150-E153 IonicContact NE-OE2 3.25Å; R150-E153 PolarHBondContact NE-OE2 3.41Å; R150-E153 IonicContact NH1-OE2 3.96Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.63Å; R150-E153 IonicContact NH2-OE2 2.79Å; R150-E153 PolarHBondContact NH2-OE2 2.93Å; R150-E153 WeakPolarHBondContact O-CB 3.44Å; R150-E153 PolarHBondContact O-N 3.31Å; E151-E153 PolarHBondContact O-N 2.88Å; E151-E153 VanDerWaalsContact O-N 3.16Å; E153-A157 WeakPolarHBondContact O-CB 3.37Å; E153-A157 PolarHBondContact O-N 3.12Å
154Q97Very high98Very high132 Ų13269 Ų6962%0.61735%0.345SS*.Hα-helixtrans-67.5-43.3175.7-60.5-17116.400110.7E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.44Å; E151-Q154 VanDerWaalsContact O-N 3.13Å; Q154-A157 PolarHBondContact O-N 3.49Å; Q154-Y158 PolarHBondContact O-N 3.24Å
155L97.9Very high98Very high33 Ų3366.9 Ų66.917%0.17334%0.342CS..Hα-helixtrans-63.5-44.7176.3-68.4173.7000111.4N113 L125 W132 E151 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.47Å; L125-L155 HydrophobicContact CD2-CB 4.23Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; W132-L155 HydrophobicContact CH2-CD1 3.39Å; W132-L155 HydrophobicContact CZ2-CD1 3.98Å; W132-L155 HydrophobicContact CZ3-CD1 4.4Å; E151-L155 PolarHBondContact O-N 3.37Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.33Å; L155-Y158 PolarHBondContact O-N 3.4Å; L155-L159 WeakPolarHBondContact O-CB 3.47Å; L155-L159 WeakPolarHBondContact O-CG 3.45Å; L155-L159 PolarHBondContact O-N 2.94Å
156R98.3Very high98Very high89 Ų8963.2 Ų63.234%0.33633%0.325SS..Hα-helixtrans-58.5-46.7175-176.6175.166.1-163.9-2.5111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.05Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.47Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.84Å; R156-L159 PolarHBondContact O-N 3.32Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 WeakPolarHBondContact CD-OE1 3.37Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 WeakPolarHBondContact CG-OE1 3.46Å; R156-E160 WeakPolarHBondContact O-CB 3.45Å; R156-E160 WeakPolarHBondContact O-CG 3.47Å; R156-E160 PolarHBondContact O-N 2.84Å
157A98.3Very high98Very high64 Ų6460.9 Ų60.953%0.52932%0.316SS..Hα-helixtrans-59.2-39.9177.800000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.37Å; E153-A157 PolarHBondContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 3.49Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.33Å; A157-G161 PolarHBondContact O-N 3.28Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y97.9Very high97.9Very high58 Ų5862.3 Ų62.323%0.22732%0.317CS..Iπ-helixtrans-65.6-47.6173.2170.8-96.6000112.3Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.9Å; Y98-Y158 HydrophobicContact CD2-CE1 3.9Å; Y98-Y158 AromaticContact CE2-CE1 3.86Å; Y98-Y158 HydrophobicContact CE2-CE1 3.86Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å; Q154-Y158 PolarHBondContact O-N 3.24Å; L155-Y158 PolarHBondContact O-N 3.4Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.84Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.94Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.05Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.37Å; Y158-C163 PolarHBondContact O-N 3.41Å
159L98.5Very high97.8Very high1 Ų164.1 Ų64.11%0.00531%0.306CS..Iπ-helixtrans-68.1-39.6-174.4-70169.2000112.4G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.17Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 WeakPolarHBondContact O-CB 3.47Å; L155-L159 WeakPolarHBondContact O-CG 3.45Å; L155-L159 PolarHBondContact O-N 2.94Å; R156-L159 PolarHBondContact O-N 3.32Å; R156-L159 VanDerWaalsContact O-N 3.16Å
160E98Very high97.7Very high107 Ų10761.6 Ų61.650%0.529%0.285SS..Iπ-helixtrans-78.5-28.2178.2-69.7177.1169.500113.2L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.62Å; L129-E160 HydrophobicContact CD1-CG 4.32Å; R156-E160 WeakPolarHBondContact CD-OE1 3.37Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 WeakPolarHBondContact CG-OE1 3.46Å; R156-E160 WeakPolarHBondContact O-CB 3.45Å; R156-E160 WeakPolarHBondContact O-CG 3.47Å; R156-E160 PolarHBondContact O-N 2.84Å
161G97.9Very high97.6Very high22 Ų2254.8 Ų54.823%0.22726%0.26CS..Iπ-helixtrans-104.5-94.4-178.400000112.6A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.28Å; A157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.94Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.2Å; G161-E165 PolarHBondContact O-N 2.76Å
162L97.6Very high97.4Very high70 Ų7057.7 Ų57.737%0.36627%0.274SS..Iπ-helixtrans-54.9-38.7-168.8-69.2177000113.5Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.24Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.05Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-E165 PolarHBondContact O-N 3.25Å; L162-W166 WeakPolarHBondContact O-CB 3.3Å; L162-W166 PolarHBondContact O-N 3.11Å
163C98.3Very high97.2Very high0 Ų059 Ų590%028%0.279CS..Hα-helixtrans-61.6-46.6178.3-171.90000111.6M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.36Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.19Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 PolarHBondContact SG-O 2.8Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.94Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.37Å; Y158-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.96Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 3.03Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.16Å
164V98.4Very high96.9Very high9 Ų955.5 Ų55.56%0.05526%0.263CS..Hα-helixtrans-65.3-41.8178.5175.10000110.9V102 G106 L108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; G106-V164 WeakPolarHBondContact O-CG1 3.25Å; L108-V164 HydrophobicContact CB-CG2 3.95Å; L108-V164 HydrophobicContact CD1-CG2 3.99Å; G161-V164 PolarHBondContact O-N 3.2Å; V164-L167 PolarHBondContact O-N 3.06Å; V164-R168 WeakPolarHBondContact O-CB 3.44Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.23Å
165E98.1Very high96.5Very high121 Ų12154.3 Ų54.357%0.56526%0.256SS*.Hα-helixtrans-61.1-49177.6-69.9176.2-178.700111.9G161 L162 R168 R169G161-E165 PolarHBondContact O-N 2.76Å; L162-E165 PolarHBondContact O-N 3.25Å; E165-R168 PolarHBondContact O-N 3.06Å; E165-R169 PolarHBondContact O-N 3.13Å
166W97.4Very high95.9Very high42 Ų4259.8 Ų59.816%0.15928%0.281CS..Hα-helixtrans-65.3-42.4178.3-80.9114.2000112.5M4 Y58 L162 C163 R168 R169 H170M4-W166 HydrophobicContact CE-CB 3.8Å; M4-W166 HydrophobicContact SD-CB 4.27Å; Y58-W166 AromaticContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CH2 3.54Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.77Å; Y58-W166 HydrophobicContact CD2-CZ3 3.77Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 3.73Å; Y58-W166 HydrophobicContact CE2-CZ3 3.73Å; L162-W166 WeakPolarHBondContact O-CB 3.3Å; L162-W166 PolarHBondContact O-N 3.11Å; C163-W166 PolarHBondContact O-N 3.03Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.47Å; W166-R169 PolarHBondContact O-N 3.11Å; W166-H170 AromaticContact CE3-CE1 3.56Å; W166-H170 AromaticContact CE3-NE2 3.82Å; W166-H170 AromaticContact CZ3-CE1 4Å; W166-H170 WeakPolarHBondContact O-CB 3.43Å; W166-H170 PolarHBondContact O-CD2 2.97Å; W166-H170 VanDerWaalsContact O-CG 3.25Å; W166-H170 PolarHBondContact O-N 2.96Å
167L97.9Very high95.3Very high0 Ų059.7 Ų59.70%029%0.29CS..Hα-helixtrans-59.9-45.4176.617552.1000111.1H2 M4 V27 V102 C163 V164 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.32Å; H2-L167 HydrophobicContact CB-CD2 4.48Å; M4-L167 HydrophobicContact CB-CB 4.04Å; M4-L167 HydrophobicContact CB-CD1 3.99Å; M4-L167 HydrophobicContact CB-CD2 4.19Å; M4-L167 HydrophobicContact CB-CG 4.28Å; M4-L167 HydrophobicContact CE-CB 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.74Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.9Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.46Å; C163-L167 PolarHBondContact O-N 3.16Å; V164-L167 PolarHBondContact O-N 3.06Å; L167-R169 PolarHBondContact O-N 3.33Å; L167-H170 PolarHBondContact O-N 3.16Å; L167-L171 HydrophobicContact CD1-CD1 3.82Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 3.38Å
168R96.3Very high94.5Very high123 Ų12357.4 Ų57.446%0.46427%0.269SS..Hα-helixtrans-60.4-44.3175.9-73171.6179-172-0.5112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 3.14Å; G106-R168 PolarHBondContact O-NH2 3.49Å; V164-R168 WeakPolarHBondContact O-CB 3.44Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.23Å; E165-R168 PolarHBondContact O-N 3.06Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.47Å; R168-L171 PolarHBondContact O-N 3.03Å; R168-E172 PolarHBondContact O-N 3.19Å
169R95.9Very high93.6Very high124 Ų12458.5 Ų58.547%0.46828%0.276SS..Hα-helixtrans-61.1-45.7176.9179173.7173.9155.15.8111.7E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.34Å; E54-R169 IonicContact OE1-CZ 3.06Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 2.95Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 PolarHBondContact OE1-NH2 3.32Å; E54-R169 IonicContact OE2-CZ 3.34Å; E54-R169 VanDerWaalsContact OE2-CZ 3.24Å; E54-R169 IonicContact OE2-NE 3.6Å; E54-R169 IonicContact OE2-NH2 2.74Å; E54-R169 PolarHBondContact OE2-NH2 3.45Å; E165-R169 PolarHBondContact O-N 3.13Å; W166-R169 PolarHBondContact O-N 3.11Å; L167-R169 PolarHBondContact O-N 3.33Å; R169-E172 PolarHBondContact O-N 3.35Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 3.41Å; R169-N173 PolarHBondContact O-OD1 2.96Å
170H95.7Very high92.2Very high0 Ų067.8 Ų67.80%031%0.311CS..Hα-helixtrans-66.8-36179-66.3-22.4000112.7V27 F32 W50 I51 W166 L167 N173 G174V27-H170 HydrophobicContact CG2-CB 3.95Å; F32-H170 AromaticContact CE2-CD2 3.84Å; F32-H170 AromaticContact CE2-NE2 3.6Å; W50-H170 HydrophobicContact CH2-CB 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.6Å; W50-H170 AromaticContact CZ3-CG 3.78Å; W50-H170 AromaticContact CZ3-ND1 3.98Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.29Å; W166-H170 AromaticContact CE3-CE1 3.56Å; W166-H170 AromaticContact CE3-NE2 3.82Å; W166-H170 AromaticContact CZ3-CE1 4Å; W166-H170 WeakPolarHBondContact O-CB 3.43Å; W166-H170 PolarHBondContact O-CD2 2.97Å; W166-H170 VanDerWaalsContact O-CG 3.25Å; W166-H170 PolarHBondContact O-N 2.96Å; L167-H170 PolarHBondContact O-N 3.16Å; H170-N173 PolarHBondContact O-N 3.23Å; H170-G174 PolarHBondContact O-N 2.86Å
171L95.6Very high89.9Confident11 Ų1170.5 Ų70.56%0.05835%0.352CS..Hα-helixtrans-65.2-37.4173-72.6167.9000112.7H2 V27 L167 R168 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.59Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.36Å; V27-L171 HydrophobicContact CG1-CD2 4.01Å; V27-L171 HydrophobicContact CG1-CG 4.45Å; L167-L171 HydrophobicContact CD1-CD1 3.82Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 3.38Å; R168-L171 PolarHBondContact O-N 3.03Å; L171-G174 CarbonylContact O-C 3.51Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 PolarHBondContact O-N 3.11Å; L171-L178 HydrophobicContact CD2-CB 4.38Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å
172E94.3Very high89.5Confident121 Ų12173 Ų7357%0.56536%0.358SS*.Hα-helixtrans-69.4-46.1174.9-170.759.8-151.300111R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.19Å; R169-E172 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.36Å; E172-K175 WeakPolarHBondContact O-CB 3.3Å; E172-K175 PolarHBondContact O-N 2.86Å
173N93.1Very high89.1Confident37 Ų3773.1 Ų73.120%0.19836%0.358CS..Hα-helixtrans-57.3-44.1175.8-67.8-3.8000111.7W50 Q53 E54 R169 H170W50-N173 HydrophobicContact CE3-CB 4.29Å; Q53-N173 PolarHBondContact NE2-OD1 3.36Å; E54-N173 PolarHBondContact OE1-ND2 3.26Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 3.41Å; R169-N173 PolarHBondContact O-OD1 2.96Å; H170-N173 PolarHBondContact O-N 3.23Å
174G92.2Very high88.5Confident2 Ų277.2 Ų77.22%0.02138%0.378CS..THydrogen-bonded Turntrans-95.813-176.200000114.6H170 L171 E172 E176 T177 L178H170-G174 PolarHBondContact O-N 2.86Å; L171-G174 CarbonylContact O-C 3.51Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.41Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 WeakPolarHBondContact O-CA 3.49Å; G174-T177 PolarHBondContact O-N 3.12Å; G174-T177 PolarHBondContact O-OG1 2.79Å; G174-L178 PolarHBondContact O-N 3.25Å
175K89.8Confident88Confident106 Ų10681.2 Ų81.246%0.46140%0.397SS..Hα-helixtrans-48.8-44.8-169.5-175.8174.6-171.7171.60113.6L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 PolarHBondContact O-N 3.11Å; E172-K175 WeakPolarHBondContact O-CB 3.3Å; E172-K175 PolarHBondContact O-N 2.86Å; K175-T177 PolarHBondContact O-N 3.1Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.68Å
176E85.3Confident87.3Confident148 Ų14878.7 Ų78.769%0.69239%0.386SS*.Hα-helixtrans-67.3-17.1-179.9-64.5-169.4173.100113.9G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.41Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.44Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.34Å; E176-R180 PolarHBondContact O-NE 2.73Å; E176-R180 PolarHBondContact O-NH2 2.94Å
177T84.4Confident86.7Confident87 Ų8781.1 Ų81.153%0.53440%0.401SS..Hα-helixtrans-112.9-39.1-176.955.40000112.8W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.3Å; G174-T177 WeakPolarHBondContact O-CA 3.49Å; G174-T177 PolarHBondContact O-N 3.12Å; G174-T177 PolarHBondContact O-OG1 2.79Å; K175-T177 PolarHBondContact O-N 3.1Å
178L82.6Confident85.8Confident17 Ų1786.9 Ų86.99%0.08943%0.43CS..Hα-helixtrans-85.9-26-173.9-62172.9000113V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.87Å; T30-L178 HydrophobicContact CG2-CD2 4.28Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.47Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.35Å; L171-L178 HydrophobicContact CD2-CB 4.38Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 PolarHBondContact O-N 3.25Å
179Q77.9Confident85Confident81 Ų8184.2 Ų84.238%0.37943%0.428SS..SBendtrans-106.920.2-175.6-58.4-178.3100113.3K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 2.68Å; Q179-A181 PolarHBondContact O-N 2.83Å
180R68.5Low84.1Confident196 Ų19680.8 Ų80.874%0.7442%0.424SS*.  trans-82.310.4176.8-80-169.8-176.9167.915.9114.3E176E176-R180 WeakPolarHBondContact O-CD 3.44Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.34Å; E176-R180 PolarHBondContact O-NE 2.73Å; E176-R180 PolarHBondContact O-NH2 2.94Å
181A50.3Low83.1Confident164 Ų16488.2 Ų88.2100%1.35546%0.463SS*.  trans-98.40179.700000111.8Q179Q179-A181 PolarHBondContact O-N 2.83Å

Retrieved 181 of 181 residues in 244 ms (Link to these results)

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