A0A076N9H0_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A076N9H0, 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
1S94.3Very high98.2Very high97 Ų9738 Ų3868%0.67820%0.204SC*.  0150.80-54.80000107.8V102S1-V102 CarbonylContact C-O 3.56Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å
2H97.9Very high98.1Very high43 Ų4336.2 Ų36.220%0.19920%0.196CC..EExtended strand (participates in β ladder)trans-138.3161.9-179.2-66.8-77.5000110D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 3.04Å; H2-D28 IonicContact CG-OD1 3.5Å; H2-D28 IonicContact CG-OD2 2.79Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.8Å; H2-D28 PolarHBondContact ND1-OD2 2.9Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.07Å; H2-V102 HydrophobicContact CB-CG2 4.08Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.84Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å
3S98.5Very high97.9Very high25 Ų2537.6 Ų37.618%0.17520%0.197CC..EExtended strand (participates in β ladder)trans-133.9151.6178.262.80000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.6Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; S3-D28 PolarHBondContact N-OD1 3.48Å; S3-D28 PolarHBondContact O-N 2.64Å; S3-C100 CarbonylContact C-O 3.54Å; S3-C100 WeakPolarHBondContact CA-O 3.2Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å
4M98.8Very high97.4Very high0 Ų038.8 Ų38.80%021%0.208CC..EExtended strand (participates in β ladder)trans-125.9127.3165.8-172.2173.460.900108.3Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.19Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; M4-Y26 CarbonylContact C-O 3.47Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.16Å; M4-C100 PolarHBondContact N-O 2.83Å; M4-C100 PolarHBondContact O-N 3.3Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.46Å; M4-C163 WeakPolarHBondContact CE-SG 3.37Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.68Å
5R98.8Very high97Very high46 Ų4642.1 Ų42.117%0.17426%0.255CS..EExtended strand (participates in β ladder)trans-132.9137-178.8-60.7-62.9-179.896.311.1111.1F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; R5-Y26 PolarHBondContact N-O 3.26Å; R5-Y26 PolarHBondContact O-N 3.08Å; R5-M97 PolarHBondContact NH1-SD 3.31Å; R5-Y98 WeakPolarHBondContact CA-O 3.31Å; R5-D101 IonicContact CZ-OD1 3.68Å; R5-D101 IonicContact NE-OD1 3.99Å; R5-D101 PolarHBondContact NE-OD1 2.66Å; R5-D101 IonicContact NH2-OD1 3.16Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.31Å; R5-D101 PolarHBondContact NH2-OD2 3.16Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.44Å; R5-Y112 PolarHBondContact NH2-OH 3.39Å; R5-Y112 VanDerWaalsContact NH2-OH 3.17Å
6Y98.8Very high96.6Very high9 Ų953.1 Ų53.14%0.03529%0.29CS..EExtended strand (participates in β ladder)trans-112.6138.9167.7-72.4-85.6000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.19Å; M4-Y6 HydrophobicContact CG-CE2 4.24Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.17Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; Y6-V33 HydrophobicContact CE1-CG2 3.87Å; Y6-M97 WeakPolarHBondContact O-CA 3.24Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.76Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.29Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high96.3Very high80 Ų8053.5 Ų53.535%0.35131%0.309SS..EExtended strand (participates in β ladder)trans-122.1120.3176.9-58.3-95.1000108.7R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.44Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.17Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.41Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.81Å; F7-Y26 HydrophobicContact CE2-CD2 3.81Å; F7-Y26 HydrophobicContact CE2-CE2 4.36Å; F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.33Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8Y98.8Very high96.1Very high10 Ų1055.6 Ų55.64%0.03932%0.316CS..EExtended strand (participates in β ladder)trans-105.5143.8175.6-62.6-2.6000108.9F21 I22 T23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.33Å; Y8-F21 HydrophobicContact CD2-CE2 4.19Å; Y8-F21 AromaticContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CE2-CZ 4.26Å; Y8-F21 HydrophobicContact CG-CE2 4.17Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.33Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.44Å; Y8-T23 HydrophobicContact CE1-CG2 4.35Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.39Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.18Å; Y8-N69 PolarHBondContact OH-ND2 3.38Å; Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.42Å; Y8-Y73 HydrophobicContact CE2-CE2 4.32Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.4Å; Y8-R96 PolarHBondContact N-O 3.3Å; Y8-R96 PolarHBondContact O-N 2.86Å; Y8-Y98 HydrophobicContact CD1-CE1 4.24Å; Y8-Y98 HydrophobicContact CD2-CE1 4.38Å; Y8-Y98 AromaticContact CE1-CE1 3.64Å; Y8-Y98 HydrophobicContact CE1-CE1 3.64Å; Y8-Y98 AromaticContact CE2-CE1 3.81Å; Y8-Y98 HydrophobicContact CE2-CE1 3.81Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å
9T98.8Very high96.1Very high46 Ų4653.8 Ų53.828%0.28231%0.307SS..EExtended strand (participates in β ladder)trans-141120174.1-57.40000108.6F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.4Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.19Å; T9-I93 HydrophobicContact CG2-CG2 4.04Å; T9-I94 WeakPolarHBondContact CA-O 3.44Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å
10A98.6Very high96.2Very high1 Ų154.2 Ų54.21%0.00830%0.303CS..EExtended strand (participates in β ladder)trans-114.6122.2173.800000109R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.56Å; A10-R20 VanDerWaalsContact CA-O 3.31Å; A10-R20 WeakPolarHBondContact CA-O 3.32Å; A10-F21 HydrophobicContact CB-CD2 4.1Å; A10-Y73 HydrophobicContact CB-CD1 3.87Å; A10-Y73 HydrophobicContact CB-CG 4.02Å; A10-L77 HydrophobicContact CB-CD1 4.07Å; A10-I93 CarbonylContact O-C 3.56Å; A10-I93 WeakPolarHBondContact O-CA 3.13Å; A10-I94 PolarHBondContact N-O 2.94Å; A10-I94 PolarHBondContact O-N 3.28Å
11M98.3Very high96.4Very high61 Ų6151.7 Ų51.730%0.329%0.289SS..EExtended strand (participates in β ladder)trans-123.3116.9-176.5-179.4168.566.600110.6P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.5Å; M11-P19 WeakPolarHBondContact O-CB 3.31Å; M11-R20 PolarHBondContact N-O 2.82Å; M11-R20 PolarHBondContact O-N 3.4Å; M11-H92 WeakPolarHBondContact CA-O 3.38Å; M11-I93 HydrophobicContact CB-CG1 4.12Å; M11-I93 HydrophobicContact CG-CD1 4.37Å; M11-I93 HydrophobicContact CG-CG1 3.82Å; M11-I93 HydrophobicContact SD-CD1 4.1Å; M11-I93 HydrophobicContact SD-CG1 4.21Å
12S97.3Very high96.6Very high16 Ų1648.9 Ų48.911%0.11227%0.266CS..  trans-71.5146.4173.375.20000110.8S91 H92S12-S91 PolarHBondContact O-OG 3.33Å; S12-H92 PolarHBondContact N-O 3.2Å; S12-H92 PolarHBondContact OG-N 3.09Å; S12-H92 PolarHBondContact OG-O 3.1Å
13R95.1Very high96.6Very high55 Ų5546.9 Ų46.921%0.20826%0.257CS..  trans-140.772.1-175.7-57.7171.9178.1-174.1-12.8110.5G15 R16 D38R13-G15 PolarHBondContact O-N 3.06Å; R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 3.31Å; R13-D38 IonicContact CZ-OD2 3.84Å; R13-D38 IonicContact NH1-OD1 3.63Å; R13-D38 IonicContact NH1-OD2 2.9Å; R13-D38 PolarHBondContact NH1-OD2 2.94Å; R13-D38 IonicContact NH2-OD2 3.33Å
14P91.2Very high96.6Very high54 Ų5446.8 Ų46.835%0.35126%0.255SS..THydrogen-bonded Turntrans-50.7131.8-177.4-26.134.7000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.03Å; P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; P14-G90 WeakPolarHBondContact CG-O 3.2Å
15G91.1Very high96.6Very high88 Ų8846.8 Ų46.891%0.90726%0.255SS*.THydrogen-bonded Turntrans742.1-177.800000116R13R13-G15 PolarHBondContact O-N 3.06Å
16R91.3Very high96.6Very high218 Ų21848.1 Ų48.182%0.82326%0.261SS*.SBendtrans-124.421.8178.9-57.2-173.7-178.6-176.40.9113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.09Å; R13-R16 PolarHBondContact O-N 3.31Å; P14-R16 PolarHBondContact O-N 3.03Å
17G90.6Very high96.6Very high60 Ų6047.7 Ų47.762%0.61926%0.259SS*.SBendtrans98.5-158.4178.100000113.7
18E93.9Very high96.5Very high91 Ų9145.7 Ų45.743%0.42525%0.252SS..SBendtrans-71.4157.7-178.5-70.1-67165.800112.3R20 R74E18-R20 PolarHBondContact O-N 3.33Å; E18-R74 VanDerWaalsContact CG-NH2 3.33Å; E18-R74 IonicContact OE1-CZ 3.86Å; E18-R74 IonicContact OE1-NH1 3.66Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 3.47Å; E18-R74 PolarHBondContact OE2-NE 3.02Å; E18-R74 IonicContact OE2-NH1 3.98Å; E18-R74 IonicContact OE2-NH2 3.65Å
19P96.1Very high96.4Very high22 Ų2252.8 Ų52.814%0.14329%0.291CS..PPolyproline II helixtrans-56.6137.6173.4-24.234.5000111.7M11 R74 L77M11-P19 CarbonylContact O-C 3.59Å; M11-P19 WeakPolarHBondContact O-CA 3.5Å; M11-P19 WeakPolarHBondContact O-CB 3.31Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.74Å
20R98.1Very high96.4Very high62 Ų6253.2 Ų53.223%0.23429%0.293CS..EExtended strand (participates in β ladder)trans-80.9135171-179-175.4-168.5163.9-20.4109.6A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.56Å; A10-R20 VanDerWaalsContact CA-O 3.31Å; A10-R20 WeakPolarHBondContact CA-O 3.32Å; M11-R20 PolarHBondContact N-O 2.82Å; M11-R20 PolarHBondContact O-N 3.4Å; E18-R20 PolarHBondContact O-N 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; R20-D36 IonicContact CZ-OD1 2.72Å; R20-D36 IonicContact CZ-OD2 3.75Å; R20-D36 IonicContact NE-OD1 3.76Å; R20-D36 PolarHBondContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.62Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 3.64Å; R20-D36 PolarHBondContact NH2-OD1 3.2Å; R20-D36 IonicContact NH2-OD2 2.91Å; R20-D36 PolarHBondContact NH2-OD2 2.6Å; R20-S37 WeakPolarHBondContact CA-OG 3.1Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 WeakPolarHBondContact CG-OD1 3.35Å; R20-D38 IonicContact CZ-OD2 3.98Å; R20-D38 IonicContact NE-OD2 2.81Å; R20-D38 PolarHBondContact NE-OD2 2.72Å; R20-D38 IonicContact NH1-OD2 3.7Å; R20-D38 PolarHBondContact NH1-OD2 2.78Å
21F98.7Very high96.4Very high2 Ų255.7 Ų55.71%0.00931%0.306CS..EExtended strand (participates in β ladder)trans-114.8128.1172.9-176.3-104.7000110.4Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.33Å; Y8-F21 HydrophobicContact CD2-CE2 4.19Å; Y8-F21 AromaticContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CD2-CZ 3.79Å; Y8-F21 HydrophobicContact CE2-CZ 4.26Å; Y8-F21 HydrophobicContact CG-CE2 4.17Å; Y8-F21 AromaticContact CG-CZ 3.81Å; Y8-F21 HydrophobicContact CG-CZ 3.81Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; A10-F21 HydrophobicContact CB-CD2 4.1Å; F21-T23 HydrophobicContact CE1-CG2 3.97Å; F21-F35 HydrophobicContact CD1-CD1 4.11Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; F21-S37 PolarHBondContact N-OG 3.33Å; F21-S37 PolarHBondContact O-N 3.31Å; F21-S37 PolarHBondContact O-OG 2.9Å; F21-N69 HydrophobicContact CE1-CB 3.82Å; F21-N69 HydrophobicContact CE2-CB 4.37Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.46Å; F21-Y73 HydrophobicContact CD2-CD2 4.16Å; F21-Y73 HydrophobicContact CD2-CG 4.13Å; F21-Y73 HydrophobicContact CE2-CD1 4.49Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.92Å; F21-Y73 HydrophobicContact CE2-CE2 3.92Å; F21-Y73 AromaticContact CE2-CG 3.82Å; F21-Y73 HydrophobicContact CE2-CG 3.82Å; F21-Y73 HydrophobicContact CZ-CD2 4.19Å; F21-Y73 HydrophobicContact CZ-CE2 4.37Å
22I98.8Very high96.4Very high38 Ų3852.8 Ų52.820%0.19529%0.292CS..EExtended strand (participates in β ladder)trans-124.7137.1174.7-55.6175.5000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.33Å; T9-I22 PolarHBondContact N-O 3.02Å; T9-I22 PolarHBondContact O-N 3.19Å; R20-I22 HydrophobicContact CG-CG1 4.08Å; I22-V24 HydrophobicContact CG2-CG1 4.48Å; I22-F35 WeakPolarHBondContact CA-O 3.24Å
23T98.8Very high96.4Very high0 Ų052 Ų520%029%0.286CS..EExtended strand (participates in β ladder)trans-129137.2165.5164.10000110.3F7 Y8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.17Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.44Å; Y8-T23 HydrophobicContact CE1-CG2 4.35Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.39Å; F21-T23 HydrophobicContact CE1-CG2 3.97Å; T23-R34 CarbonylContact O-C 3.56Å; T23-R34 VanDerWaalsContact O-CA 3.3Å; T23-R34 WeakPolarHBondContact O-CA 3.22Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.23Å; T23-F35 HydrophobicContact CG2-CG 4.26Å; T23-F35 PolarHBondContact N-O 2.93Å; T23-F35 PolarHBondContact O-N 3.14Å; T23-K44 PolarHBondContact OG1-NZ 2.9Å
24V98.9Very high96.6Very high24 Ų2452.7 Ų52.715%0.14529%0.289CS..EExtended strand (participates in β ladder)trans-126.2146.8171-68.20000109.8Y6 F7 I22 Y26 L31 V33 R34Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 WeakPolarHBondContact CA-O 3.17Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.41Å; I22-V24 HydrophobicContact CG2-CG1 4.48Å; V24-Y26 HydrophobicContact CB-CE2 4.26Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.96Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.06Å
25G98.8Very high97Very high0 Ų050.2 Ų50.20%027%0.273CS..EExtended strand (participates in β ladder)trans-121.8137.6176.600000110.7R5 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.2Å; G25-F32 WeakPolarHBondContact O-CD1 3.21Å; G25-F32 PolarHBondContact O-N 2.76Å; G25-V33 PolarHBondContact N-O 3.27Å; G25-V33 PolarHBondContact O-N 3.28Å
26Y98.8Very high97.3Very high73 Ų7347.1 Ų47.129%0.28624%0.235SC..EExtended strand (participates in β ladder)trans-121.2140.5177.5-74.9-97.7000110.4M4 R5 F7 V24 T30 L31M4-Y26 CarbonylContact C-O 3.47Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; R5-Y26 PolarHBondContact N-O 3.26Å; R5-Y26 PolarHBondContact O-N 3.08Å; F7-Y26 AromaticContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CD2 3.89Å; F7-Y26 HydrophobicContact CD2-CE2 4.25Å; F7-Y26 AromaticContact CE2-CD2 3.81Å; F7-Y26 HydrophobicContact CE2-CD2 3.81Å; F7-Y26 HydrophobicContact CE2-CE2 4.36Å; V24-Y26 HydrophobicContact CB-CE2 4.26Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.89Å; Y26-T30 VanDerWaalsContact CA-O 3.32Å; Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.38Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å
27V98.6Very high97.7Very high0 Ų038 Ų380%021%0.205CC..EExtended strand (participates in β ladder)trans-111.3119.3157.8174.30000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.6Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; V27-D29 PolarHBondContact O-N 2.83Å; V27-T30 PolarHBondContact N-O 3.44Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.34Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; V27-W50 HydrophobicContact CB-CH2 4.25Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.3Å
28D97.1Very high98Very high39 Ų3938.9 Ų38.921%0.20920%0.195CC..THydrogen-bonded Turntrans48.3-127.6-163.4-55.4-40.4000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 3.04Å; H2-D28 IonicContact CG-OD1 3.5Å; H2-D28 IonicContact CG-OD2 2.79Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.8Å; H2-D28 PolarHBondContact ND1-OD2 2.9Å; S3-D28 PolarHBondContact N-OD1 3.48Å; S3-D28 PolarHBondContact O-N 2.64Å; D28-T30 VanDerWaalsContact C-N 3.31Å
29D96.1Very high98.2Very high159 Ų15936.4 Ų36.485%0.8519%0.191SC*.THydrogen-bonded Turntrans-90.810.2177.9-60.4-52.8000113.3V27V27-D29 PolarHBondContact O-N 2.83Å
30T97.9Very high98.2Very high55 Ų5542.9 Ų42.934%0.33723%0.23SC..EExtended strand (participates in β ladder)trans-100.8112.9-176.3-58.10000111.9Y26 V27 D28 F32 A48 L178Y26-T30 VanDerWaalsContact CA-O 3.32Å; Y26-T30 WeakPolarHBondContact CA-O 3.31Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 3.44Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.34Å; D28-T30 VanDerWaalsContact C-N 3.31Å; T30-F32 PolarHBondContact O-N 2.94Å; T30-A48 HydrophobicContact CG2-CB 4.41Å; T30-L178 HydrophobicContact CG2-CD2 4.18Å
31L98.4Very high98.1Very high52 Ų5243.8 Ų43.827%0.27225%0.246SC..EExtended strand (participates in β ladder)trans-64121.2170.9177.971.1000109.7V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.64Å; V24-L31 HydrophobicContact CG1-CD1 3.96Å; Y26-L31 HydrophobicContact CD1-CB 4.16Å; Y26-L31 VanDerWaalsContact CD1-N 3.34Å; Y26-L31 HydrophobicContact CD2-CD1 4.25Å; Y26-L31 HydrophobicContact CE1-CB 3.64Å; Y26-L31 HydrophobicContact CE1-CD1 4.38Å; Y26-L31 HydrophobicContact CE2-CD1 3.74Å; L31-R47 HydrophobicContact CD2-CB 4.04Å; L31-R47 HydrophobicContact CD2-CG 4.04Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.14Å; L31-R47 CarbonylContact O-C 3.59Å
32F98.5Very high98Very high0 Ų045.4 Ų45.40%026%0.257CS..EExtended strand (participates in β ladder)trans-119.4-22.5-177.479.8-83.5000114.6M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.49Å; M4-F32 HydrophobicContact SD-CZ 4.42Å; Y6-F32 HydrophobicContact CE1-CZ 4.2Å; Y6-F32 AromaticContact CZ-CZ 3.87Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; G25-F32 WeakPolarHBondContact O-CD1 3.21Å; G25-F32 PolarHBondContact O-N 2.76Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.92Å; T30-F32 PolarHBondContact O-N 2.94Å; F32-P46 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.09Å; F32-A48 HydrophobicContact CB-CB 4.1Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.07Å; F32-W50 HydrophobicContact CD1-CH2 4.08Å; F32-W50 AromaticContact CD2-CH2 3.59Å; F32-W50 HydrophobicContact CD2-CH2 3.59Å; F32-W50 AromaticContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CE2-CH2 4.47Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.08Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.31Å; F32-Y170 HydrophobicContact CE2-CD2 4.09Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CZ-CD2 4.12Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å
33V98.7Very high98Very high0 Ų050.5 Ų50.50%027%0.274CS..EExtended strand (participates in β ladder)trans-142.6150.9175.9-74.10000112.8Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.87Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; G25-V33 PolarHBondContact N-O 3.27Å; G25-V33 PolarHBondContact O-N 3.28Å; V33-K44 HydrophobicContact CB-CD 4.32Å; V33-K44 HydrophobicContact CB-CG 4.29Å; V33-K44 HydrophobicContact CG1-CG 4.43Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.3Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.8Very high98Very high69 Ų6950.9 Ų50.926%0.2628%0.275SS..EExtended strand (participates in β ladder)trans-141.2145.2173.7179.9178.7174.790.44.5111.1T23 V24 D36 E45 R47T23-R34 CarbonylContact O-C 3.56Å; T23-R34 VanDerWaalsContact O-CA 3.3Å; T23-R34 WeakPolarHBondContact O-CA 3.22Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.06Å; R34-D36 IonicContact CZ-OD2 3.14Å; R34-D36 IonicContact NH2-OD2 3.17Å; R34-D36 PolarHBondContact NH2-OD2 3.17Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.15Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.9Very high98Very high3 Ų352.3 Ų52.31%0.01328%0.28CS..EExtended strand (participates in β ladder)trans-132.4146.4161.6168.3-79000108.9F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.11Å; F21-F35 HydrophobicContact CD1-CE1 4.02Å; I22-F35 WeakPolarHBondContact CA-O 3.24Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.23Å; T23-F35 HydrophobicContact CG2-CG 4.26Å; T23-F35 PolarHBondContact N-O 2.93Å; T23-F35 PolarHBondContact O-N 3.14Å; F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.49Å; F35-K44 HydrophobicContact CB-CD 3.87Å; F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; F35-K67 HydrophobicContact CE2-CG 4.21Å; F35-K67 HydrophobicContact CZ-CG 4.22Å
36D98.7Very high98Very high22 Ų2254.6 Ų54.612%0.11830%0.295CS..EExtended strand (participates in β ladder)trans-140.8119.6179.1-160.9-30.5000109.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.72Å; R20-D36 IonicContact CZ-OD2 3.75Å; R20-D36 IonicContact NE-OD1 3.76Å; R20-D36 PolarHBondContact NE-OD1 3.07Å; R20-D36 IonicContact NE-OD2 2.62Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 3.64Å; R20-D36 PolarHBondContact NH2-OD1 3.2Å; R20-D36 IonicContact NH2-OD2 2.91Å; R20-D36 PolarHBondContact NH2-OD2 2.6Å; R34-D36 IonicContact CZ-OD2 3.14Å; R34-D36 IonicContact NH2-OD2 3.17Å; R34-D36 PolarHBondContact NH2-OD2 3.17Å; D36-D38 PolarHBondContact O-N 3.45Å; D36-D38 PolarHBondContact OD1-N 2.72Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 2.82Å
37S98.3Very high97.9Very high27 Ų2756.8 Ų56.819%0.18930%0.303CS..THydrogen-bonded Turntrans-67.6-21-17968.20000113.4R20 F21 A39R20-S37 WeakPolarHBondContact CA-OG 3.1Å; F21-S37 PolarHBondContact N-OG 3.33Å; F21-S37 PolarHBondContact O-N 3.31Å; F21-S37 PolarHBondContact O-OG 2.9Å; S37-A39 VanDerWaalsContact C-N 3.3Å
38D97.5Very high97.9Very high78 Ų7857 Ų5742%0.41731%0.305SS..THydrogen-bonded Turntrans-82.9-6.7178.5-77.36.1000112.5R13 R20 D36R13-D38 IonicContact CZ-OD2 3.84Å; R13-D38 IonicContact NH1-OD1 3.63Å; R13-D38 IonicContact NH1-OD2 2.9Å; R13-D38 PolarHBondContact NH1-OD2 2.94Å; R13-D38 IonicContact NH2-OD2 3.33Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 WeakPolarHBondContact CG-OD1 3.35Å; R20-D38 IonicContact CZ-OD2 3.98Å; R20-D38 IonicContact NE-OD2 2.81Å; R20-D38 PolarHBondContact NE-OD2 2.72Å; R20-D38 IonicContact NH1-OD2 3.7Å; R20-D38 PolarHBondContact NH1-OD2 2.78Å; D36-D38 PolarHBondContact O-N 3.45Å; D36-D38 PolarHBondContact OD1-N 2.72Å
39A97.2Very high97.9Very high40 Ų4060.1 Ų60.133%0.33133%0.327SS..SBendtrans-63.7149.1178.400000111D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.38Å; D36-A39 PolarHBondContact O-N 2.82Å; S37-A39 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 2.89Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å
40T96.2Very high97.9Very high157 Ų15753.3 Ų53.396%0.96329%0.29SS*.SBendtrans-58.4-32.6177.6-50.60000112.5
41S96.7Very high97.9Very high81 Ų8150.7 Ų50.757%0.56627%0.274SS*.SBendtrans-132.687.6172.1-173.10000109A39 R43A39-S41 PolarHBondContact O-N 2.89Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.14Å
42P97.5Very high97.8Very high37 Ų3754.3 Ų54.324%0.2429%0.289CS..  trans-64113.9-175.3-2435.2000112.2F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.76Å; F35-P42 HydrophobicContact CZ-CB 3.76Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å
43R98.3Very high97.6Very high145 Ų14560.2 Ų60.255%0.54732%0.316SS..  trans-144.8158.7176.962.9-176.6169.6-172-2.5111F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.49Å; S41-R43 PolarHBondContact O-N 3.23Å; S41-R43 VanDerWaalsContact O-N 3.14Å; R43-E45 HydrophobicContact CG-CG 3.82Å; R43-E45 IonicContact NE-OE1 3.28Å; R43-T63 HydrophobicContact CB-CG2 4.16Å
44K98.6Very high97.6Very high7 Ų760.7 Ų60.73%0.0332%0.319CS..  trans-74.1125.5169.5-162.876156.6-176.60107.3T23 V33 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 2.9Å; V33-K44 HydrophobicContact CB-CD 4.32Å; V33-K44 HydrophobicContact CB-CG 4.29Å; V33-K44 HydrophobicContact CG1-CG 4.43Å; F35-K44 HydrophobicContact CB-CD 3.87Å; K44-W59 HydrophobicContact CB-CE3 4.32Å; K44-W59 HydrophobicContact CG-CE3 4.44Å; K44-W59 HydrophobicContact CG-CZ3 4.26Å; K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CG-CB 3.85Å; K44-T63 PolarHBondContact N-OG1 3.5Å
45E98.4Very high97.5Very high55 Ų5558.8 Ų58.826%0.25732%0.321SS..EExtended strand (participates in β ladder)trans-117.8141-173.4-63.8-177.6149.400110.8V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.3Å; R34-E45 PolarHBondContact N-O 2.91Å; R34-E45 PolarHBondContact O-N 3.15Å; R43-E45 HydrophobicContact CG-CG 3.82Å; R43-E45 IonicContact NE-OE1 3.28Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 3.28Å
46P98.4Very high97.4Very high47 Ų4762.6 Ų62.631%0.30535%0.345SS..EExtended strand (participates in β ladder)trans-66.3146.9172.129.6-35000110.9F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.59Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å
47R98.3Very high97.4Very high119 Ų11968.4 Ų68.445%0.44937%0.372SS..  trans-131.40.9174.7-60.5-65169.4172.2-3.3113L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 4.04Å; L31-R47 HydrophobicContact CD2-CG 4.04Å; L31-R47 HydrophobicContact CG-CB 3.85Å; L31-R47 HydrophobicContact CG-CG 4.14Å; L31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.09Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 3.28Å
48A97.1Very high97.4Very high6 Ų668 Ų685%0.0537%0.366CS..SBendtrans-137.8145.6171.700000110.2T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.41Å; F32-A48 HydrophobicContact CB-CB 4.1Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.27Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.9Å
49P96.8Very high97.4Very high104 Ų10466 Ų6668%0.67535%0.353SS*.G310 helixtrans-59.8-37.3-175.7-2634.7000113.9I51 E52P49-I51 PolarHBondContact O-N 2.85Å; P49-E52 WeakPolarHBondContact O-CB 3.08Å; P49-E52 PolarHBondContact O-N 2.92Å
50W96.3Very high97.5Very high16 Ų1669.6 Ų69.66%0.06137%0.367CS..G310 helixtrans-69.8-13.7-175.553.9-106.5000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.25Å; V27-W50 HydrophobicContact CB-CZ2 4.34Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.31Å; F32-W50 HydrophobicContact CB-CZ3 4.07Å; F32-W50 HydrophobicContact CD1-CH2 4.08Å; F32-W50 AromaticContact CD2-CH2 3.59Å; F32-W50 HydrophobicContact CD2-CH2 3.59Å; F32-W50 AromaticContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CD2-CZ3 3.91Å; F32-W50 HydrophobicContact CE2-CH2 4.47Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.01Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.22Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.27Å; W50-Q53 WeakPolarHBondContact O-CG 3.29Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; W50-N173 HydrophobicContact CB-CB 4.37Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CH2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å
51I97.7Very high97.6Very high0 Ų068.6 Ų68.60%035%0.345CS..G310 helixtrans-88.7-17.8173.4-163.472.7000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.29Å; F32-I51 HydrophobicContact CD2-CD1 3.91Å; F32-I51 HydrophobicContact CD2-CG1 3.94Å; F32-I51 HydrophobicContact CE2-CD1 4.08Å; F32-I51 HydrophobicContact CE2-CG1 4.44Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.31Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 2.9Å; P49-I51 PolarHBondContact O-N 2.85Å; I51-Q53 PolarHBondContact O-N 2.77Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.56Å; I51-E54 HydrophobicContact CG1-CG 4Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 VanDerWaalsContact O-CG 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.31Å; I51-E54 PolarHBondContact O-N 3.27Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.29Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å
52E96.4Very high97.7Very high128 Ų12865.8 Ų65.860%0.59832%0.323SS*.THydrogen-bonded Turntrans-65-20.9-178-63.3-178.3-171.400113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.02Å; P49-E52 WeakPolarHBondContact O-CB 3.08Å; P49-E52 PolarHBondContact O-N 2.92Å; E52-E54 PolarHBondContact O-N 2.89Å
53Q95.5Very high97.7Very high123 Ų12364.7 Ų64.758%0.57532%0.316SS*.THydrogen-bonded Turntrans-71.8-11.4174.370.3-174.150.400114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.29Å; I51-Q53 PolarHBondContact O-N 2.77Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 3.25Å; Q53-N173 PolarHBondContact NE2-OD1 3Å
54E97.3Very high97.7Very high11 Ų1163 Ų635%0.05131%0.314CS..SBendtrans-63.2136.5173.3-68.5-62.1153.900111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.56Å; I51-E54 HydrophobicContact CG1-CG 4Å; I51-E54 VanDerWaalsContact O-CB 3.29Å; I51-E54 WeakPolarHBondContact O-CB 3.32Å; I51-E54 VanDerWaalsContact O-CG 3.31Å; I51-E54 WeakPolarHBondContact O-CG 3.31Å; I51-E54 PolarHBondContact O-N 3.27Å; E52-E54 PolarHBondContact O-N 2.89Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.85Å; E54-Y58 HydrophobicContact CG-CE1 4.05Å; E54-Y58 HydrophobicContact CG-CG 4.1Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 2.73Å; E54-R169 VanDerWaalsContact CD-NH2 3.26Å; E54-R169 IonicContact OE1-CZ 2.73Å; E54-R169 VanDerWaalsContact OE1-CZ 3.31Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 3.04Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 2.77Å; E54-R169 VanDerWaalsContact OE2-CZ 3.28Å; E54-R169 IonicContact OE2-NE 3.71Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.2Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å
55G97.3Very high97.7Very high29 Ų2965.9 Ų65.930%0.29933%0.329SS..  trans-69165.6-177.600000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 3.43Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.41Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.47Å
56P97.6Very high97.7Very high82 Ų8263.3 Ų63.353%0.53232%0.317SS..Hα-helixtrans-57.2-33.8-179.523.3-32.4000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.03Å; P56-W59 PolarHBondContact O-N 3.33Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 WeakPolarHBondContact O-CB 3.29Å; P56-D60 PolarHBondContact O-N 3.16Å
57E98.1Very high97.7Very high144 Ų14465.5 Ų65.567%0.67332%0.322SS*.Hα-helixtrans-63.1-34.2179.3-60.478.1-171.300112.4G55 R61G55-E57 PolarHBondContact O-N 3.43Å; E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.41Å; E57-R61 PolarHBondContact O-N 2.94Å; E57-R61 VanDerWaalsContact O-N 3.1Å
58Y98Very high97.7Very high19 Ų1963.3 Ų63.38%0.07532%0.322CS..Hα-helixtrans-64.3-51.4173.7171.4-94.6000110I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.85Å; E54-Y58 HydrophobicContact CG-CE1 4.05Å; E54-Y58 HydrophobicContact CG-CG 4.1Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.41Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.03Å; Y58-D60 PolarHBondContact O-N 2.98Å; Y58-R61 PolarHBondContact O-N 2.83Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.39Å; Y58-E62 WeakPolarHBondContact O-CG 3.32Å; Y58-E62 PolarHBondContact O-N 2.95Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.15Å
59W98.5Very high97.8Very high37 Ų3764.4 Ų64.414%0.1433%0.327CS..Hα-helixtrans-63.9-39.8-177.5-65.2113.1000113.1V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; K44-W59 HydrophobicContact CB-CE3 4.32Å; K44-W59 HydrophobicContact CG-CE3 4.44Å; K44-W59 HydrophobicContact CG-CZ3 4.26Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.95Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.34Å; I51-W59 WeakPolarHBondContact O-CZ2 3.29Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 2.73Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.47Å; P56-W59 PolarHBondContact O-N 3.33Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.43Å; W59-T63 PolarHBondContact O-N 3.22Å; W59-T63 PolarHBondContact O-OG1 3.45Å
60D98.5Very high97.9Very high115 Ų11560.1 Ų60.162%0.61530%0.299SS*.Hα-helixtrans-64.5-45.3175.9-76-18.1000111.2P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.29Å; P56-D60 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 2.98Å; D60-T63 PolarHBondContact O-N 2.68Å; D60-Q64 WeakPolarHBondContact O-CB 3.24Å; D60-Q64 PolarHBondContact O-N 2.77Å
61R98.3Very high97.9Very high136 Ų13663.6 Ų63.651%0.51332%0.316SS..Hα-helixtrans-62.3-50.9177.4-170.8-172.575.2-174.52.9111.8E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.41Å; E57-R61 PolarHBondContact O-N 2.94Å; E57-R61 VanDerWaalsContact O-N 3.1Å; Y58-R61 PolarHBondContact O-N 2.83Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.04Å; R61-Q64 PolarHBondContact O-N 2.79Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.49Å; R61-I65 PolarHBondContact O-N 3.18Å
62E98.4Very high98Very high21 Ų2166.2 Ų66.210%0.09833%0.332CS..Hα-helixtrans-65.8-33.6-178.8-65.3-53.113000112.2K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CG-CB 3.85Å; Y58-E62 HydrophobicContact CD1-CG 4.32Å; Y58-E62 HydrophobicContact CD2-CG 4.11Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.39Å; Y58-E62 WeakPolarHBondContact O-CG 3.32Å; Y58-E62 PolarHBondContact O-N 2.95Å; E62-S66 WeakPolarHBondContact O-CB 3.37Å; E62-S66 PolarHBondContact O-N 2.78Å; E62-S66 PolarHBondContact O-OG 3.04Å
63T98.7Very high98Very high14 Ų1460.3 Ų60.39%0.08630%0.304CS..Hα-helixtrans-64.1-46.5171.7-66.60000111R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.16Å; K44-T63 PolarHBondContact N-OG1 3.5Å; W59-T63 WeakPolarHBondContact O-CB 3.43Å; W59-T63 PolarHBondContact O-N 3.22Å; W59-T63 PolarHBondContact O-OG1 3.45Å; D60-T63 PolarHBondContact O-N 2.68Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.04Å; T63-S66 PolarHBondContact O-N 3.16Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 3.14Å
64Q98.6Very high98.1Very high110 Ų11056.8 Ų56.851%0.51429%0.285SS..Hα-helixtrans-65.1-41.5-179.8-172.258.325.400111.8D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.24Å; D60-Q64 PolarHBondContact O-N 2.77Å; R61-Q64 PolarHBondContact O-N 2.79Å; R61-Q64 VanDerWaalsContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.02Å; Q64-K67 PolarHBondContact O-N 2.91Å; Q64-T68 PolarHBondContact O-N 2.83Å; Q64-T68 PolarHBondContact O-OG1 2.84Å
65I98.1Very high98.2Very high67 Ų6761.9 Ų61.934%0.34431%0.309SS..Hα-helixtrans-57.6-46173-69.6166.5000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.49Å; R61-I65 PolarHBondContact O-N 3.18Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 2.62Å; I65-T68 PolarHBondContact O-N 3.33Å; I65-N69 WeakPolarHBondContact O-CB 3.13Å; I65-N69 PolarHBondContact O-N 2.97Å; I65-N69 PolarHBondContact O-ND2 2.81Å
66S98.6Very high98.2Very high1 Ų163.4 Ų63.41%0.00731%0.311CS..Hα-helixtrans-64.5-36.9179.4-57.60000112.6F35 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.44Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; E62-S66 WeakPolarHBondContact O-CB 3.37Å; E62-S66 PolarHBondContact O-N 2.78Å; E62-S66 PolarHBondContact O-OG 3.04Å; T63-S66 PolarHBondContact O-N 3.16Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.02Å; S66-N69 PolarHBondContact O-N 3.35Å; S66-T70 PolarHBondContact O-N 3.28Å; S66-T70 PolarHBondContact O-OG1 3.46Å
67K98.3Very high98.2Very high94 Ų9459.8 Ų59.841%0.40929%0.287SS..Hα-helixtrans-67.1-43.1174.1-73.8177177.9175.90112.3F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.21Å; F35-K67 HydrophobicContact CZ-CG 4.22Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 3.14Å; Q64-K67 PolarHBondContact O-N 2.91Å; I65-K67 VanDerWaalsContact C-N 3.34Å; I65-K67 PolarHBondContact O-N 2.62Å; K67-T70 WeakPolarHBondContact O-CB 3.02Å; K67-T70 PolarHBondContact O-N 2.71Å; K67-Q71 PolarHBondContact O-N 3.03Å
68T98.4Very high98.2Very high73 Ų7359.5 Ų59.545%0.44828%0.28SS..Hα-helixtrans-60.3-47.8173.6-62.60000110.6Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.83Å; Q64-T68 PolarHBondContact O-OG1 2.84Å; I65-T68 PolarHBondContact O-N 3.33Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.99Å; T68-Q71 WeakPolarHBondContact O-CB 3.07Å; T68-Q71 PolarHBondContact O-N 3.14Å; T68-T72 PolarHBondContact O-N 2.84Å; T68-T72 PolarHBondContact O-OG1 3.07Å
69N98.3Very high98.2Very high28 Ų2860.2 Ų60.215%0.1529%0.286CS..Hα-helixtrans-59.7-36.9177.2-73.4-27.5000112Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 WeakPolarHBondContact CE2-ND2 3.18Å; Y8-N69 PolarHBondContact OH-ND2 3.38Å; F21-N69 HydrophobicContact CE1-CB 3.82Å; F21-N69 HydrophobicContact CE2-CB 4.37Å; F21-N69 HydrophobicContact CZ-CB 3.63Å; I65-N69 WeakPolarHBondContact O-CB 3.13Å; I65-N69 PolarHBondContact O-N 2.97Å; I65-N69 PolarHBondContact O-ND2 2.81Å; S66-N69 PolarHBondContact O-N 3.35Å; N69-Q71 PolarHBondContact O-N 3.11Å; N69-T72 PolarHBondContact O-N 2.83Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.36Å; N69-Y73 PolarHBondContact O-N 2.99Å
70T98.3Very high98.1Very high15 Ų1558.8 Ų58.89%0.09228%0.282CS..Hα-helixtrans-55.3-39.1174.7-58.40000111.9F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.46Å; S66-T70 PolarHBondContact O-N 3.28Å; S66-T70 PolarHBondContact O-OG1 3.46Å; K67-T70 WeakPolarHBondContact O-CB 3.02Å; K67-T70 PolarHBondContact O-N 2.71Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.99Å; T70-R74 PolarHBondContact O-N 3.33Å
71Q98Very high98Very high88 Ų8854.6 Ų54.641%0.41126%0.26SS..Hα-helixtrans-74.8-44.9176.2-58.2-52.9-46.700112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.03Å; T68-Q71 WeakPolarHBondContact O-CB 3.07Å; T68-Q71 PolarHBondContact O-N 3.14Å; N69-Q71 PolarHBondContact O-N 3.11Å; Q71-Y73 VanDerWaalsContact C-N 3.34Å; Q71-Y73 PolarHBondContact O-N 2.04Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 3.44Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.31Å; Q71-E75 PolarHBondContact O-N 3.06Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T98.1Very high98Very high55 Ų5556.2 Ų56.234%0.33727%0.265SS..Hα-helixtrans-57-46.2177.7-57.30000111.9T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.84Å; T68-T72 PolarHBondContact O-OG1 3.07Å; N69-T72 PolarHBondContact O-N 2.83Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.99Å; T72-E75 PolarHBondContact O-N 2.81Å; T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.88Å; T72-N76 PolarHBondContact O-OD1 2.91Å
73Y97.9Very high97.9Very high4 Ų457.4 Ų57.42%0.01627%0.269CS..Hα-helixtrans-71.6-27.2-178.9-82.9-91.1000113.4Y8 A10 F21 N69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 AromaticContact CD2-CZ 3.82Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.42Å; Y8-Y73 HydrophobicContact CE2-CE2 4.32Å; A10-Y73 HydrophobicContact CB-CD1 3.87Å; A10-Y73 HydrophobicContact CB-CG 4.02Å; F21-Y73 HydrophobicContact CD2-CD2 4.16Å; F21-Y73 HydrophobicContact CD2-CG 4.13Å; F21-Y73 HydrophobicContact CE2-CD1 4.49Å; F21-Y73 AromaticContact CE2-CD2 3.49Å; F21-Y73 HydrophobicContact CE2-CD2 3.49Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.49Å; F21-Y73 AromaticContact CE2-CE2 3.92Å; F21-Y73 HydrophobicContact CE2-CE2 3.92Å; F21-Y73 AromaticContact CE2-CG 3.82Å; F21-Y73 HydrophobicContact CE2-CG 3.82Å; F21-Y73 HydrophobicContact CZ-CD2 4.19Å; F21-Y73 HydrophobicContact CZ-CE2 4.37Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.36Å; N69-Y73 PolarHBondContact O-N 2.99Å; Q71-Y73 VanDerWaalsContact C-N 3.34Å; Q71-Y73 PolarHBondContact O-N 2.04Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; Y73-N76 PolarHBondContact O-N 2.85Å; Y73-L77 WeakPolarHBondContact O-CG 3.33Å; Y73-L77 PolarHBondContact O-N 2.68Å; Y73-I94 HydrophobicContact CD1-CB 4.24Å; Y73-I94 HydrophobicContact CD1-CG2 3.74Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; Y73-R96 VanDerWaalsContact OH-CB 3.26Å; Y73-R96 WeakPolarHBondContact OH-CB 3.5Å; Y73-R96 WeakPolarHBondContact OH-CD 3.4Å
74R97.7Very high97.9Very high49 Ų4959.7 Ų59.719%0.18528%0.277CS..Hα-helixtrans-62-44.1169.5177.6-168.8-60.1-172.4-12111.1E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CG-NH2 3.33Å; E18-R74 IonicContact OE1-CZ 3.86Å; E18-R74 IonicContact OE1-NH1 3.66Å; E18-R74 WeakPolarHBondContact OE2-CD 3.35Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 3.47Å; E18-R74 PolarHBondContact OE2-NE 3.02Å; E18-R74 IonicContact OE2-NH1 3.98Å; E18-R74 IonicContact OE2-NH2 3.65Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 PolarHBondContact O-N 3.33Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 3.44Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.31Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.99Å; R74-R78 PolarHBondContact O-N 2.87Å
75E97.8Very high97.8Very high119 Ų11961.7 Ų61.756%0.55629%0.291SS*.Hα-helixtrans-69.4-37.5176.2-67.2-179.4174.800112.3Q71 T72 Y73 L77 R78 T79Q71-E75 PolarHBondContact O-N 3.06Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 2.81Å; Y73-E75 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 2.89Å; E75-R78 PolarHBondContact O-N 3.18Å; E75-T79 PolarHBondContact O-N 3.05Å; E75-T79 PolarHBondContact O-OG1 2.88Å; E75-T79 VanDerWaalsContact O-OG1 3.09Å
76N98Very high97.7Very high61 Ų6161.6 Ų61.633%0.32629%0.289SS..Hα-helixtrans-62.6-41.8175.4-68.7-9.7000111.3T72 Y73 R78 T79 A80 I94T72-N76 VanDerWaalsContact O-CG 3.25Å; T72-N76 PolarHBondContact O-N 2.88Å; T72-N76 PolarHBondContact O-OD1 2.91Å; Y73-N76 PolarHBondContact O-N 2.85Å; N76-R78 VanDerWaalsContact C-N 3.35Å; N76-R78 PolarHBondContact O-N 2.95Å; N76-T79 PolarHBondContact O-N 2.7Å; N76-T79 VanDerWaalsContact O-N 3.12Å; N76-A80 WeakPolarHBondContact O-CB 3.23Å; N76-A80 PolarHBondContact O-N 3.44Å; N76-I94 HydrophobicContact CB-CD1 3.72Å
77L98.1Very high97.5Very high6 Ų665.3 Ų65.33%0.03132%0.315CS..Hα-helixtrans-58.2-45.6174.1-79.1164.1000111.6A10 P19 Y73 E75 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.07Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.74Å; Y73-L77 WeakPolarHBondContact O-CG 3.33Å; Y73-L77 PolarHBondContact O-N 2.68Å; E75-L77 PolarHBondContact O-N 2.89Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.85Å; L77-A80 PolarHBondContact O-N 3.38Å; L77-L81 WeakPolarHBondContact O-CG 3.2Å; L77-L81 PolarHBondContact O-N 2.81Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.2Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.5Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.84Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; L77-Y117 HydrophobicContact CD2-CE2 4.49Å
78R96.9Very high97.2Very high138 Ų13868.8 Ų68.852%0.52133%0.333SS..Hα-helixtrans-63.7-34.3176-67.3175.9-177.51671.3112.5R74 E75 N76 R82R74-R78 PolarHBondContact O-N 2.87Å; E75-R78 PolarHBondContact O-N 3.18Å; N76-R78 VanDerWaalsContact C-N 3.35Å; N76-R78 PolarHBondContact O-N 2.95Å; R78-R82 PolarHBondContact O-N 3.27Å
79T97.8Very high96.8Very high33 Ų3369.4 Ų69.420%0.20235%0.346CS..Hα-helixtrans-72.7-42.2177.7-63.50000111.7E75 N76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 3.05Å; E75-T79 PolarHBondContact O-OG1 2.88Å; E75-T79 VanDerWaalsContact O-OG1 3.09Å; N76-T79 PolarHBondContact O-N 2.7Å; N76-T79 VanDerWaalsContact O-N 3.12Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.85Å; T79-L81 PolarHBondContact O-N 2.91Å; T79-R82 WeakPolarHBondContact O-CB 3.44Å; T79-R82 PolarHBondContact O-N 3.43Å; T79-R82 VanDerWaalsContact O-N 3.12Å; T79-R82 PolarHBondContact OG1-NH2 2.73Å; T79-R82 VanDerWaalsContact OG1-NH2 3.12Å; T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.34Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 PolarHBondContact O-N 2.63Å
80A97.4Very high96.5Very high7 Ų769.2 Ų69.26%0.05835%0.35CS..Hα-helixtrans-59.3-44.9175.800000111.5N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.23Å; N76-A80 PolarHBondContact O-N 3.44Å; L77-A80 PolarHBondContact O-N 3.38Å; A80-R82 PolarHBondContact O-N 2.87Å; A80-Y83 PolarHBondContact O-N 2.92Å; A80-Y83 VanDerWaalsContact O-N 3.07Å; A80-Y84 WeakPolarHBondContact O-CD2 3.4Å; A80-Y84 PolarHBondContact O-N 3.31Å; A80-Y117 HydrophobicContact CB-CD2 4.1Å; A80-Y117 HydrophobicContact CB-CE1 4.07Å; A80-Y117 HydrophobicContact CB-CE2 3.62Å
81L97.1Very high96.4Very high28 Ų2872 Ų7215%0.14737%0.37CS..Hα-helixtrans-51.4-43.4174-73.2176.1000112.5L77 T79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.2Å; L77-L81 PolarHBondContact O-N 2.81Å; L77-L81 VanDerWaalsContact O-N 3.1Å; T79-L81 PolarHBondContact O-N 2.91Å; L81-N85 WeakPolarHBondContact O-CA 3.01Å; L81-N85 PolarHBondContact O-N 2.74Å; L81-Q86 HydrophobicContact CD2-CB 3.73Å; L81-Q86 PolarHBondContact O-N 2.94Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.28Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.16Å
82R97.2Very high96.4Very high169 Ų16968.5 Ų68.564%0.63835%0.353SS*.Hα-helixtrans-69.5-42.8178.4-68.1-176.7-66.2-174.2-0.7112.3R78 T79 A80 Y84 N85R78-R82 PolarHBondContact O-N 3.27Å; T79-R82 WeakPolarHBondContact O-CB 3.44Å; T79-R82 PolarHBondContact O-N 3.43Å; T79-R82 VanDerWaalsContact O-N 3.12Å; T79-R82 PolarHBondContact OG1-NH2 2.73Å; T79-R82 VanDerWaalsContact OG1-NH2 3.12Å; A80-R82 PolarHBondContact O-N 2.87Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.14Å; R82-N85 PolarHBondContact O-N 2.89Å
83Y97.6Very high96.5Very high46 Ų4668.4 Ų68.418%0.1835%0.351CS..Hα-helixtrans-63.5-37179.9-70.8-3.7000112.2T79 A80 Y122 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.34Å; T79-Y83 HydrophobicContact CG2-CE1 3.7Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 PolarHBondContact O-N 2.63Å; A80-Y83 PolarHBondContact O-N 2.92Å; A80-Y83 VanDerWaalsContact O-N 3.07Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.31Å; Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD1-CD1 4.36Å; Y83-I141 HydrophobicContact CE1-CD1 4.5Å; Y83-I141 HydrophobicContact CE1-CG2 4.04Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 4.16Å; Y83-I141 HydrophobicContact CG-CD1 4.49Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; Y83-K145 PolarHBondContact OH-NZ 3.23Å
84Y97.5Very high96.5Very high63 Ų6369 Ų6925%0.24735%0.353CS..THydrogen-bonded Turntrans-93.93.2-179.7-69.9-73.3000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 WeakPolarHBondContact O-CD2 3.4Å; A80-Y84 PolarHBondContact O-N 3.31Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.14Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.71Å; Y84-Y117 HydrophobicContact CE2-CE1 3.71Å; Y84-Y117 HydrophobicContact CE2-CG 4.31Å; Y84-Y117 HydrophobicContact CG-CE1 4.2Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 AromaticContact CE2-CE2 3.96Å; Y84-Y122 HydrophobicContact CE2-CE2 3.96Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.27Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.26Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.63Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N96.8Very high96.6Very high151 Ų15170.6 Ų70.681%0.80736%0.363SS*.THydrogen-bonded Turntrans51.340-175.9-57.8-62.9000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.01Å; L81-N85 PolarHBondContact O-N 2.74Å; R82-N85 PolarHBondContact O-N 2.89Å
86Q96.6Very high96.6Very high66 Ų6667.3 Ų67.331%0.30835%0.346SS..  trans-91155.6-178.2-71.3167.4-33.300111.7L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.73Å; L81-Q86 PolarHBondContact O-N 2.94Å; Y84-Q86 PolarHBondContact O-N 2.92Å; Q86-H92 VanDerWaalsContact CD-CE1 3.43Å; Q86-H92 PolarHBondContact OE1-CE1 2.94Å; Q86-Y117 PolarHBondContact OE1-OH 3.28Å
87S94.2Very high96.6Very high79 Ų7965.7 Ų65.755%0.55234%0.336SS*.  trans-81.1152.3178.674.20000112.1A89 G90S87-A89 PolarHBondContact O-N 3.16Å; S87-G90 PolarHBondContact O-N 3.47Å
88E90.9Very high96.7Very high167 Ų16766.4 Ų66.478%0.7834%0.339SS*.THydrogen-bonded Turntrans-71.2-8.6176.8-60.9-172167.800113.7P14 G90P14-E88 WeakPolarHBondContact CB-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.42Å; E88-G90 VanDerWaalsContact C-N 3.33Å
89A91.6Very high96.8Very high86 Ų8659.9 Ų59.971%0.71131%0.314SS*.THydrogen-bonded Turntrans-78.8-18.417900000112.8S87S87-A89 PolarHBondContact O-N 3.16Å
90G92.2Very high96.8Very high23 Ų2358.3 Ų58.324%0.23731%0.305CS..SBendtrans-77.5142179.200000113.3P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.2Å; S87-G90 PolarHBondContact O-N 3.47Å; E88-G90 VanDerWaalsContact C-N 3.33Å; G90-H92 PolarHBondContact O-CD2 3.19Å
91S96.1Very high96.9Very high73 Ų7359.5 Ų59.551%0.5131%0.31SS..  trans-86.6130.7165.4-176.90000108.7S12S12-S91 PolarHBondContact O-OG 3.33Å
92H98.1Very high96.9Very high15 Ų1558.2 Ų58.27%0.06930%0.304CS..  trans-132.9152.6-174-64.2-80000110.4M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.38Å; S12-H92 PolarHBondContact N-O 3.2Å; S12-H92 PolarHBondContact OG-N 3.09Å; S12-H92 PolarHBondContact OG-O 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.2Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.28Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.16Å; Q86-H92 VanDerWaalsContact CD-CE1 3.43Å; Q86-H92 PolarHBondContact OE1-CE1 2.94Å; G90-H92 PolarHBondContact O-CD2 3.19Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.11Å; H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.49Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.38Å; H92-D118 IonicContact CG-OD2 2.95Å; H92-D118 IonicContact ND1-OD1 3.81Å; H92-D118 IonicContact ND1-OD2 2.99Å; H92-D118 PolarHBondContact ND1-OD2 3.01Å
93I98.4Very high96.9Very high54 Ų5450.3 Ų50.328%0.27728%0.275SS..EExtended strand (participates in β ladder)trans-128129.5-176.2-63.1171.5000109.5T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 4.04Å; A10-I93 CarbonylContact O-C 3.56Å; A10-I93 WeakPolarHBondContact O-CA 3.13Å; M11-I93 HydrophobicContact CB-CG1 4.12Å; M11-I93 HydrophobicContact CG-CD1 4.37Å; M11-I93 HydrophobicContact CG-CG1 3.82Å; M11-I93 HydrophobicContact SD-CD1 4.1Å; M11-I93 HydrophobicContact SD-CG1 4.21Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 2.95Å; I93-D118 PolarHBondContact N-OD1 3.3Å; I93-D118 PolarHBondContact O-N 3.28Å
94I98.8Very high96.8Very high15 Ų1554 Ų548%0.07730%0.304CS..EExtended strand (participates in β ladder)trans-106.5133.8162-66.5172.8000108T9 A10 Y73 N76 L77 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.44Å; A10-I94 PolarHBondContact N-O 2.94Å; A10-I94 PolarHBondContact O-N 3.28Å; Y73-I94 HydrophobicContact CD1-CB 4.24Å; Y73-I94 HydrophobicContact CD1-CG2 3.74Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; N76-I94 HydrophobicContact CB-CD1 3.72Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.5Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.84Å; L77-I94 HydrophobicContact CG-CD1 3.93Å; L77-I94 HydrophobicContact CG-CG1 4.29Å; I94-A116 WeakPolarHBondContact CA-O 3.33Å; I94-Y117 HydrophobicContact CD1-CD2 4.49Å; I94-Y117 HydrophobicContact CG1-CD2 3.61Å; I94-Y117 HydrophobicContact CG1-CE2 4.05Å
95Q98.8Very high96.7Very high83 Ų8355.2 Ų55.239%0.38832%0.315SS..EExtended strand (participates in β ladder)trans-121.5145.9171.3-65172.6-87.600109.6Y8 T9 I93 D115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.4Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å; I93-Q95 HydrophobicContact CG2-CG 3.8Å; Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.28Å; Q95-D115 WeakPolarHBondContact O-CA 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.34Å; Q95-A116 PolarHBondContact O-N 2.86Å
96R98.7Very high96.5Very high50 Ų5048.7 Ų48.719%0.18928%0.283CS..EExtended strand (participates in β ladder)trans-131137.3169.4180171.9176.5-171.7-4.7109.8F7 Y8 Y73 Y98 D113 Q114 D115F7-R96 CarbonylContact C-O 3.59Å; F7-R96 WeakPolarHBondContact CA-O 3.33Å; Y8-R96 PolarHBondContact N-O 3.3Å; Y8-R96 PolarHBondContact O-N 2.86Å; Y73-R96 VanDerWaalsContact OH-CB 3.26Å; Y73-R96 WeakPolarHBondContact OH-CB 3.5Å; Y73-R96 WeakPolarHBondContact OH-CD 3.4Å; R96-Y98 HydrophobicContact CG-CD1 4.16Å; R96-D113 IonicContact CZ-OD1 3.54Å; R96-D113 IonicContact NE-OD1 3.91Å; R96-D113 PolarHBondContact NE-OD1 2.83Å; R96-D113 IonicContact NE-OD2 2.89Å; R96-D113 IonicContact NH2-OD1 3.71Å; R96-D113 PolarHBondContact NH2-OD1 3.41Å; R96-D113 IonicContact NH2-OD2 3.1Å; R96-Q114 CarbonylContact C-O 3.48Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.37Å; R96-D115 WeakPolarHBondContact CB-OD1 3.47Å; R96-D115 VanDerWaalsContact CD-OD1 3.26Å; R96-D115 WeakPolarHBondContact CD-OD1 3.42Å; R96-D115 WeakPolarHBondContact CG-OD1 3.19Å
97M98.8Very high96.5Very high27 Ų2753.5 Ų53.513%0.13330%0.299CS..EExtended strand (participates in β ladder)trans-121.8126.9166.7-176.7-77.7-62.800108.6R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 3.31Å; Y6-M97 WeakPolarHBondContact O-CA 3.24Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.97Å; M97-Y112 HydrophobicContact CE-CD1 4.14Å; M97-Y112 HydrophobicContact CE-CG 4.29Å; M97-D113 WeakPolarHBondContact O-CA 3.31Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.43Å
98Y98.8Very high96.7Very high22 Ų2252.1 Ų52.19%0.08629%0.285CS..EExtended strand (participates in β ladder)trans-144.9158.5174.373.9-83.6000110.8R5 Y6 Y8 R96 Y112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.31Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.76Å; Y6-Y98 HydrophobicContact CG-CE1 4.21Å; Y6-Y98 HydrophobicContact CG-CE2 4.29Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å; Y8-Y98 HydrophobicContact CD1-CE1 4.24Å; Y8-Y98 HydrophobicContact CD2-CE1 4.38Å; Y8-Y98 AromaticContact CE1-CE1 3.64Å; Y8-Y98 HydrophobicContact CE1-CE1 3.64Å; Y8-Y98 AromaticContact CE2-CE1 3.81Å; Y8-Y98 HydrophobicContact CE2-CE1 3.81Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å; R96-Y98 HydrophobicContact CG-CD1 4.16Å; Y98-Y112 WeakPolarHBondContact CA-O 3.43Å; Y98-Y112 VanDerWaalsContact CB-O 3.27Å; Y98-Y112 WeakPolarHBondContact CB-O 3.29Å; Y98-D113 VanDerWaalsContact CB-OD1 3.29Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.27Å; Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å
99G98.7Very high97.1Very high0 Ų049.5 Ų49.50%028%0.276CS..EExtended strand (participates in β ladder)trans155.2-170.4-178.700000113.5M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.16Å; G99-G111 CarbonylContact O-C 3.51Å; G99-Y112 PolarHBondContact N-O 2.91Å; G99-Y112 PolarHBondContact O-N 2.82Å; G99-L159 WeakPolarHBondContact O-CD2 3.49Å
100C98.8Very high97.4Very high0 Ų049 Ų490%026%0.255CS..EExtended strand (participates in β ladder)trans-137.5146.8-173.451.40000111.6S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.54Å; S3-C100 WeakPolarHBondContact CA-O 3.2Å; M4-C100 PolarHBondContact N-O 2.83Å; M4-C100 PolarHBondContact O-N 3.3Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 3.44Å; C100-C163 WeakPolarHBondContact SG-CB 3.36Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.91Å
101D98.7Very high97.7Very high32 Ų3248.1 Ų48.117%0.17125%0.246CC..EExtended strand (participates in β ladder)trans-108137.8168.4-57.8-15.9000108.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.07Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å; R5-D101 IonicContact CZ-OD1 3.68Å; R5-D101 IonicContact NE-OD1 3.99Å; R5-D101 PolarHBondContact NE-OD1 2.66Å; R5-D101 IonicContact NH2-OD1 3.16Å; R5-D101 PolarHBondContact NH2-OD1 2.85Å; R5-D101 IonicContact NH2-OD2 3.31Å; R5-D101 PolarHBondContact NH2-OD2 3.16Å; D101-L109 PolarHBondContact O-N 2.76Å; D101-R110 HydrophobicContact CB-CB 4.5Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.9Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.49Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.18Å
102V98.5Very high97.8Very high2 Ų246.3 Ų46.31%0.01223%0.228CC..EExtended strand (participates in β ladder)trans-122.6144.9178.6-60.20000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.56Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å; H2-V102 HydrophobicContact CB-CG2 4.08Å; H2-V102 PolarHBondContact N-O 3.36Å; H2-V102 PolarHBondContact O-N 2.84Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.38Å; V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å
103G97.3Very high97.8Very high3 Ų345.7 Ų45.73%0.03123%0.226CC..  trans-74.9174.5176.700000112.5D105 G106 R107G103-D105 PolarHBondContact O-N 3.18Å; G103-G106 WeakPolarHBondContact O-CA 3.15Å; G103-G106 PolarHBondContact O-N 3.41Å; G103-R107 PolarHBondContact N-O 2.87Å
104P94.9Very high97.8Very high123 Ų12346.9 Ų46.980%0.79923%0.23SC*.THydrogen-bonded Turntrans-59.1-26.2173.6-22.834.2000113.8G106P104-G106 PolarHBondContact O-N 3.09Å
105D94.7Very high97.8Very high88 Ų8847 Ų4747%0.47123%0.231SC..THydrogen-bonded Turntrans-81.33.9173.771-18.6000113.1G103 R107G103-D105 PolarHBondContact O-N 3.18Å; D105-R107 PolarHBondContact O-N 2.98Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.14Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-CZ 3.45Å; D105-R107 IonicContact OD2-NE 3.33Å; D105-R107 IonicContact OD2-NH1 2.77Å; D105-R107 PolarHBondContact OD2-NH1 2.77Å
106G93.5Very high97.8Very high14 Ų1444 Ų4414%0.14422%0.22CC..SBendtrans732.7-179.100000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.15Å; G103-G106 PolarHBondContact O-N 3.41Å; P104-G106 PolarHBondContact O-N 3.09Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.84Å; G106-R168 PolarHBondContact O-NH2 3.39Å
107R96.8Very high97.8Very high168 Ų16842.3 Ų42.363%0.63421%0.214SC*.  trans-78151.4179-67.4-170.7175.1108.6-6.6111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.4Å; V102-R107 WeakPolarHBondContact CB-O 3.38Å; G103-R107 PolarHBondContact N-O 2.87Å; D105-R107 PolarHBondContact O-N 2.98Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 3.14Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.39Å; D105-R107 IonicContact OD2-CZ 3.45Å; D105-R107 IonicContact OD2-NE 3.33Å; D105-R107 IonicContact OD2-NH1 2.77Å; D105-R107 PolarHBondContact OD2-NH1 2.77Å; R107-L109 PolarHBondContact O-N 3.23Å
108L98.3Very high97.8Very high50 Ų5044.1 Ų44.126%0.26222%0.224SC..EExtended strand (participates in β ladder)trans-58.3125.3174.1-175.769.3000109.6C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.08Å; L108-L129 HydrophobicContact CD2-CD1 4.13Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 3.97Å; L108-V164 HydrophobicContact CD1-CG2 3.89Å; L108-V164 HydrophobicContact CG-CG2 4.5Å
109L98.1Very high97.8Very high112 Ų11245.9 Ų45.959%0.58625%0.249SC*.EExtended strand (participates in β ladder)trans-95.2-42.1167.7-67.4177.6000110.7D101 R107D101-L109 PolarHBondContact O-N 2.76Å; R107-L109 PolarHBondContact O-N 3.23Å
110R98.1Very high97.7Very high75 Ų7553.5 Ų53.528%0.28328%0.282SS..EExtended strand (participates in β ladder)trans-157.3138.4-176.8-175.7164.9178.1130.93.8112.2C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3Å; D101-R110 HydrophobicContact CB-CB 4.5Å; D101-R110 PolarHBondContact N-O 2.85Å; D101-R110 PolarHBondContact O-N 2.9Å; L108-R110 WeakPolarHBondContact CD1-O 3.08Å; R110-Y112 HydrophobicContact CB-CE2 3.96Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.29Å; R110-Y112 HydrophobicContact CG-CD2 4.19Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.59Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 2.76Å; R110-E127 IonicContact CZ-OE2 2.63Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 2.92Å; R110-E127 IonicContact NH1-OE2 3.09Å; R110-E127 PolarHBondContact NH1-OE2 3.4Å; R110-E127 VanDerWaalsContact NH1-OE2 3.14Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 2.66Å; R110-E127 PolarHBondContact NH2-OE1 3.16Å
111G98.6Very high97.7Very high4 Ų460 Ų604%0.04132%0.317CS..EExtended strand (participates in β ladder)trans-103.1153.7166.700000111.6G99G99-G111 CarbonylContact O-C 3.51Å
112Y98.7Very high97.7Very high36 Ų3659.6 Ų59.614%0.14131%0.313CS..EExtended strand (participates in β ladder)trans-135140.8179.3-57.5-98.1000110.1R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.44Å; R5-Y112 PolarHBondContact NH2-OH 3.39Å; R5-Y112 VanDerWaalsContact NH2-OH 3.17Å; M97-Y112 HydrophobicContact CE-CD1 4.14Å; M97-Y112 HydrophobicContact CE-CG 4.29Å; Y98-Y112 WeakPolarHBondContact CA-O 3.43Å; Y98-Y112 VanDerWaalsContact CB-O 3.27Å; Y98-Y112 WeakPolarHBondContact CB-O 3.29Å; G99-Y112 PolarHBondContact N-O 2.91Å; G99-Y112 PolarHBondContact O-N 2.82Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 VanDerWaalsContact CG-CE2 3.5Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.49Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.18Å; R110-Y112 HydrophobicContact CB-CE2 3.96Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.29Å; R110-Y112 HydrophobicContact CG-CD2 4.19Å; R110-Y112 HydrophobicContact CG-CE1 4.11Å; R110-Y112 HydrophobicContact CG-CE2 3.59Å
113D98.8Very high97.8Very high2 Ų259.7 Ų59.71%0.01131%0.313CS..EExtended strand (participates in β ladder)trans-153112.5163.9-16870.7000108.1R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.54Å; R96-D113 IonicContact NE-OD1 3.91Å; R96-D113 PolarHBondContact NE-OD1 2.83Å; R96-D113 IonicContact NE-OD2 2.89Å; R96-D113 IonicContact NH2-OD1 3.71Å; R96-D113 PolarHBondContact NH2-OD1 3.41Å; R96-D113 IonicContact NH2-OD2 3.1Å; M97-D113 WeakPolarHBondContact O-CA 3.31Å; Y98-D113 VanDerWaalsContact CB-OD1 3.29Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.27Å; D113-A124 WeakPolarHBondContact O-CA 3.45Å; D113-L125 HydrophobicContact CB-CB 3.84Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 PolarHBondContact O-N 3.43Å; D113-L155 HydrophobicContact CB-CD1 4.12Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.19Å
114Q98.6Very high97.8Very high78 Ų7860.7 Ų60.736%0.36432%0.321SS..EExtended strand (participates in β ladder)trans-142127.8-172.6-59.1-179.4-16.300110R96 M97 A124R96-Q114 CarbonylContact C-O 3.48Å; R96-Q114 VanDerWaalsContact CA-O 3.29Å; R96-Q114 WeakPolarHBondContact CA-O 3.37Å; M97-Q114 HydrophobicContact CE-CB 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.31Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.43Å; Q114-A124 HydrophobicContact CB-CB 4.44Å; Q114-A124 HydrophobicContact CG-CB 3.86Å
115D98.7Very high98Very high18 Ų1855.1 Ų55.110%0.09629%0.285CS..EExtended strand (participates in β ladder)trans-109.8145.2175.8-71-17.5000110.7Q95 R96 Y122 I123Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 VanDerWaalsContact O-CA 3.28Å; Q95-D115 WeakPolarHBondContact O-CA 3.47Å; R96-D115 WeakPolarHBondContact CB-OD1 3.47Å; R96-D115 VanDerWaalsContact CD-OD1 3.26Å; R96-D115 WeakPolarHBondContact CD-OD1 3.42Å; R96-D115 WeakPolarHBondContact CG-OD1 3.19Å; D115-Y122 HydrophobicContact CB-CD1 4.35Å; D115-Y122 WeakPolarHBondContact O-CB 3.14Å; D115-Y122 PolarHBondContact O-N 3.29Å; D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 3.49Å; D115-I123 PolarHBondContact O-N 3.43Å
116A98.8Very high98.2Very high20 Ų2053 Ų5317%0.16527%0.273CS..EExtended strand (participates in β ladder)trans-129.1148.1173.200000110.7I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.33Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.34Å; Q95-A116 PolarHBondContact O-N 2.86Å; A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.32Å
117Y98.7Very high98.4Very high15 Ų1558.9 Ų58.96%0.05930%0.297CS..EExtended strand (participates in β ladder)trans-126.2126.9175.4-173.4-122.9000110.4L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.49Å; A80-Y117 HydrophobicContact CB-CD2 4.1Å; A80-Y117 HydrophobicContact CB-CE1 4.07Å; A80-Y117 HydrophobicContact CB-CE2 3.62Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.41Å; Y84-Y117 HydrophobicContact CD2-CE1 3.41Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.41Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.71Å; Y84-Y117 HydrophobicContact CE2-CE1 3.71Å; Y84-Y117 HydrophobicContact CE2-CG 4.31Å; Y84-Y117 HydrophobicContact CG-CE1 4.2Å; Q86-Y117 PolarHBondContact OE1-OH 3.28Å; H92-Y117 HydrophobicContact CB-CE2 3.91Å; H92-Y117 VanDerWaalsContact CG-OH 3.31Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.11Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 2.95Å; I94-Y117 HydrophobicContact CD1-CD2 4.49Å; I94-Y117 HydrophobicContact CG1-CD2 3.61Å; I94-Y117 HydrophobicContact CG1-CE2 4.05Å; Y117-G119 PolarHBondContact O-N 3.45Å; Y117-G119 VanDerWaalsContact O-N 3.14Å; Y117-K120 PolarHBondContact N-O 2.97Å; Y117-K120 PolarHBondContact O-N 2.87Å
118D98.3Very high98.5Very high65 Ų6554.7 Ų54.735%0.34829%0.287SS..THydrogen-bonded Turntrans48.839.6-176.1-66.3-20.8000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.49Å; H92-D118 IonicContact CE1-OD2 2.97Å; H92-D118 IonicContact CG-OD1 3.38Å; H92-D118 IonicContact CG-OD2 2.95Å; H92-D118 IonicContact ND1-OD1 3.81Å; H92-D118 IonicContact ND1-OD2 2.99Å; H92-D118 PolarHBondContact ND1-OD2 3.01Å; I93-D118 PolarHBondContact N-OD1 3.3Å; I93-D118 PolarHBondContact O-N 3.28Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.91Å
119G97.5Very high98.5Very high59 Ų5952.9 Ų52.961%0.60828%0.278SS*.THydrogen-bonded Turntrans78.58.2177.100000115.3Y117Y117-G119 PolarHBondContact O-N 3.45Å; Y117-G119 VanDerWaalsContact O-N 3.14Å
120K98.5Very high98.5Very high159 Ų15951 Ų5169%0.69127%0.274SS*.EExtended strand (participates in β ladder)trans-113.8148.1174.5-61.8-177.6-177.7178.30110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.32Å; Y117-K120 PolarHBondContact N-O 2.97Å; Y117-K120 PolarHBondContact O-N 2.87Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.91Å; K120-Y122 PolarHBondContact O-N 3.27Å
121D98.7Very high98.5Very high137 Ų13749.1 Ų49.173%0.73327%0.272SS*.EExtended strand (participates in β ladder)trans-53.3136.6173.9-64.2-8.1000110.3A135D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å
122Y98.8Very high98.5Very high24 Ų2449.5 Ų49.59%0.09427%0.273CS..EExtended strand (participates in β ladder)trans-114.9-65178.4-178.5-108.2000110.3Y83 Y84 D115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.34Å; Y84-Y122 AromaticContact CE2-CE2 3.96Å; Y84-Y122 HydrophobicContact CE2-CE2 3.96Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.37Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.27Å; D115-Y122 HydrophobicContact CB-CD1 4.35Å; D115-Y122 WeakPolarHBondContact O-CB 3.14Å; D115-Y122 PolarHBondContact O-N 3.29Å; K120-Y122 PolarHBondContact O-N 3.27Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.03Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.24Å; Y122-A139 HydrophobicContact CD1-CB 4.46Å; Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.34Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 2.95Å
123I98.8Very high98.5Very high4 Ų451.4 Ų51.42%0.02129%0.288CS..EExtended strand (participates in β ladder)trans-148.4142.7177.9-163.8171.3000110.4D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 3.49Å; D115-I123 PolarHBondContact O-N 3.43Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.19Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; I123-Q143 HydrophobicContact CD1-CB 3.86Å; I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å
124A98.9Very high98.5Very high23 Ų2352.3 Ų52.319%0.1930%0.296CS..EExtended strand (participates in β ladder)trans-133.7137.118000000111.5D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.45Å; Q114-A124 HydrophobicContact CB-CB 4.44Å; Q114-A124 HydrophobicContact CG-CB 3.86Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; A124-T133 PolarHBondContact N-O 3.03Å; A124-T133 PolarHBondContact O-N 3.15Å
125L98.9Very high98.5Very high7 Ų751.4 Ų51.44%0.03730%0.302CS..EExtended strand (participates in β ladder)trans-70.9128.9167-175.567.7000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.84Å; D113-L125 HydrophobicContact CB-CD2 4.13Å; D113-L125 PolarHBondContact O-N 3.43Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; L125-A152 HydrophobicContact CD1-CB 3.96Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126N98.8Very high98.5Very high43 Ų4353 Ų5323%0.2331%0.311CS..  trans-74.7165179.2-66.6-28.2000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 3.22Å; N126-S131 WeakPolarHBondContact CB-O 3.15Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.38Å; N126-S131 PolarHBondContact ND2-OG 2.89Å; N126-W132 PolarHBondContact ND2-N 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.85Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
127E98.1Very high98.5Very high137 Ų13757.3 Ų57.364%0.6434%0.335SS*.THydrogen-bonded Turntrans-61.8-23.6-176-46.9-167.9177.600113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 2.76Å; R110-E127 IonicContact CZ-OE2 2.63Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 2.92Å; R110-E127 IonicContact NH1-OE2 3.09Å; R110-E127 PolarHBondContact NH1-OE2 3.4Å; R110-E127 VanDerWaalsContact NH1-OE2 3.14Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 2.66Å; R110-E127 PolarHBondContact NH2-OE1 3.16Å; E127-L129 PolarHBondContact O-N 3.3Å
128D98.1Very high98.4Very high81 Ų8156.8 Ų56.843%0.43333%0.334SS..THydrogen-bonded Turntrans-71.2-7.6175.567.219.8000113.5N126 S130 S131N126-D128 PolarHBondContact O-N 2.91Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.46Å; D128-S130 PolarHBondContact OD1-N 3.1Å; D128-S130 PolarHBondContact OD1-OG 2.67Å; D128-S130 PolarHBondContact OD2-OG 3.48Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.84Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 2.87Å
129L98.4Very high98.4Very high11 Ų1153.7 Ų53.76%0.05832%0.317CS..SBendtrans53.230-176.9-51.4-177.6000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.13Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.32Å; N126-L129 PolarHBondContact O-N 3.22Å; E127-L129 PolarHBondContact O-N 3.3Å; L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 4.02Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L129-E160 HydrophobicContact CD1-CG 4.34Å
130S98.1Very high98.5Very high72 Ų7255.5 Ų55.550%0.50331%0.31SS..SBendtrans-139.6-24.7-175.172.30000113.5D128D128-S130 PolarHBondContact O-N 3.45Å; D128-S130 VanDerWaalsContact O-N 3.16Å; D128-S130 WeakPolarHBondContact OD1-CA 3.46Å; D128-S130 PolarHBondContact OD1-N 3.1Å; D128-S130 PolarHBondContact OD1-OG 2.67Å; D128-S130 PolarHBondContact OD2-OG 3.48Å
131S98.4Very high98.5Very high37 Ų3751.4 Ų51.426%0.25929%0.294SS..  trans-121.2164.1-178.968.60000112.5N126 D128N126-S131 WeakPolarHBondContact CB-O 3.15Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 3.38Å; N126-S131 PolarHBondContact ND2-OG 2.89Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.84Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 2.87Å
132W98.8Very high98.5Very high11 Ų1145.6 Ų45.64%0.04226%0.264CS..EExtended strand (participates in β ladder)trans-121.5147.7-175.3-60.695000111.4I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.17Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.47Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; N126-W132 PolarHBondContact ND2-N 2.83Å; W132-Q143 HydrophobicContact CB-CG 4.03Å; W132-Q143 PolarHBondContact O-NE2 2.65Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å
133T98.8Very high98.5Very high77 Ų7746.3 Ų46.347%0.47227%0.268SS..EExtended strand (participates in β ladder)trans-111.1113.8165.2-64.70000108.7I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.19Å; A124-T133 PolarHBondContact N-O 3.03Å; A124-T133 PolarHBondContact O-N 3.15Å; N126-T133 PolarHBondContact ND2-OG1 2.85Å; N126-T133 PolarHBondContact OD1-OG1 3.35Å
134A98.7Very high98.5Very high21 Ų2151.7 Ų51.717%0.17430%0.296CS..EExtended strand (participates in β ladder)trans-92.7134.4173.700000110.8A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.9Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.6Very high98.4Very high59 Ų5956.1 Ų56.149%0.48831%0.311SS..SBendtrans-78.3-29.7-176.100000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.28Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.03Å
136D98.4Very high98.4Very high52 Ų5258.6 Ų58.628%0.27832%0.32SS..SBendtrans-150.8-176.8-178.765.627.6000112.7Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.26Å; Y84-D136 VanDerWaalsContact OH-CG 3.28Å; Y84-D136 PolarHBondContact OH-OD1 2.63Å; Y84-D136 PolarHBondContact OH-OD2 3.2Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.79Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 2.84Å; D136-A139 PolarHBondContact O-N 3.16Å; D136-A139 PolarHBondContact OD1-N 2.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.48Å; D136-Q140 PolarHBondContact O-N 2.97Å
137T98.1Very high98.4Very high110 Ų11060.7 Ų60.768%0.67533%0.328SS*.Hα-helixtrans-66.6-27.5-178.852.20000113.6
138A97.9Very high98.4Very high4 Ų458.3 Ų58.33%0.03333%0.332CS..Hα-helixtrans-71.1-44.6174.300000110.3Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.24Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.79Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.34Å; D136-A138 PolarHBondContact OD1-N 2.84Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.43Å; A138-I141 PolarHBondContact O-N 2.88Å; A138-I141 VanDerWaalsContact O-N 3.11Å
139A98.4Very high98.4Very high0 Ų057.2 Ų57.20%034%0.335CS..Hα-helixtrans-62.6-33.4174.700000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.46Å; Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.34Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.16Å; D136-A139 PolarHBondContact OD1-N 2.96Å; A139-I141 PolarHBondContact O-N 2.99Å; A139-T142 WeakPolarHBondContact O-CA 3.39Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3Å; A139-Q143 PolarHBondContact O-N 3.33Å
140Q98.7Very high98.4Very high97 Ų9764.2 Ų64.245%0.45336%0.36SS..Hα-helixtrans-59.8-32.2173.7-74.7170.62.200112.6A134 D136 A138 T142 Q143 L144A134-Q140 HydrophobicContact CB-CG 3.9Å; D136-Q140 WeakPolarHBondContact O-CG 3.48Å; D136-Q140 PolarHBondContact O-N 2.97Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.3Å; Q140-T142 VanDerWaalsContact C-N 3.33Å; Q140-Q143 PolarHBondContact O-N 2.8Å; Q140-L144 WeakPolarHBondContact O-CG 3.41Å; Q140-L144 PolarHBondContact O-N 3.4Å
141I98.4Very high98.4Very high72 Ų7262.2 Ų62.237%0.36935%0.345SS..Hα-helixtrans-64.8-41.2174.2-57.9168.3000110.2Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.36Å; Y83-I141 HydrophobicContact CE1-CD1 4.5Å; Y83-I141 HydrophobicContact CE1-CG2 4.04Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 4.16Å; Y83-I141 HydrophobicContact CG-CD1 4.49Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; A138-I141 WeakPolarHBondContact O-CB 3.43Å; A138-I141 PolarHBondContact O-N 2.88Å; A138-I141 VanDerWaalsContact O-N 3.11Å; A139-I141 PolarHBondContact O-N 2.99Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.4Å
142T98.3Very high98.5Very high16 Ų1660.8 Ų60.810%0.09834%0.335CS..Hα-helixtrans-65-46.1173.9-68.70000111.1Y122 I123 A139 Q140 L144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.3Å; Y122-T142 PolarHBondContact OH-OG1 2.95Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; A139-T142 WeakPolarHBondContact O-CA 3.39Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3Å; Q140-T142 VanDerWaalsContact C-N 3.33Å; T142-L144 PolarHBondContact O-N 3.43Å; T142-K145 WeakPolarHBondContact O-CB 2.97Å; T142-K145 PolarHBondContact O-N 2.95Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.72Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.5Å; T142-W146 WeakPolarHBondContact O-CB 3.23Å; T142-W146 PolarHBondContact O-N 3.27Å
143Q98.7Very high98.4Very high39 Ų3965.3 Ų65.318%0.18236%0.357CS..Hα-helixtrans-52.7-52.7178.5175.8173.29.500111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.86Å; W132-Q143 HydrophobicContact CB-CG 4.03Å; W132-Q143 PolarHBondContact O-NE2 2.65Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 3.33Å; Q140-Q143 PolarHBondContact O-N 2.8Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.33Å; Q143-W146 PolarHBondContact O-N 3.18Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.24Å; Q143-E147 PolarHBondContact NE2-OE1 2.9Å; Q143-E147 WeakPolarHBondContact O-CB 3.46Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.16Å
144L98.6Very high98.4Very high116 Ų11668 Ų6861%0.60736%0.364SS*.Hα-helixtrans-59-39.2-179.6-70.6170000112.5Q140 T142 A148Q140-L144 WeakPolarHBondContact O-CG 3.41Å; Q140-L144 PolarHBondContact O-N 3.4Å; T142-L144 PolarHBondContact O-N 3.43Å; L144-A148 WeakPolarHBondContact O-CB 3.37Å; L144-A148 PolarHBondContact O-N 2.76Å
145K98.1Very high98.4Very high116 Ų11668 Ų6850%0.50436%0.361SS..Hα-helixtrans-66.4-42.4176-71.3176.1179.1-177.60111.6Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.23Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.4Å; T142-K145 WeakPolarHBondContact O-CB 2.97Å; T142-K145 PolarHBondContact O-N 2.95Å; T142-K145 VanDerWaalsContact O-N 3.15Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.33Å; K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.32Å; K145-A149 PolarHBondContact O-N 3.46Å
146W98.5Very high98.4Very high60 Ų6070.3 Ų70.323%0.22736%0.357CS..Hα-helixtrans-71.2-36.6-178.2-77.311.5000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.14Å; I123-W146 HydrophobicContact CD1-CZ3 4.41Å; I123-W146 HydrophobicContact CG2-CH2 4.17Å; I123-W146 HydrophobicContact CG2-CZ3 3.84Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.85Å; W132-W146 HydrophobicContact CE3-CE3 3.85Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CE3 3.23Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.5Å; W132-W146 HydrophobicContact CZ3-CE3 3.5Å; W132-W146 AromaticContact CZ3-CZ3 3.29Å; W132-W146 HydrophobicContact CZ3-CZ3 3.29Å; T142-W146 HydrophobicContact CG2-CD2 3.72Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.08Å; T142-W146 HydrophobicContact CG2-CH2 4.39Å; T142-W146 HydrophobicContact CG2-CZ2 3.92Å; T142-W146 HydrophobicContact CG2-CZ3 4.5Å; T142-W146 WeakPolarHBondContact O-CB 3.23Å; T142-W146 PolarHBondContact O-N 3.27Å; Q143-W146 PolarHBondContact O-N 3.18Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 3.03Å; W146-R150 PolarHBondContact O-N 2.83Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.34Å
147E98.6Very high98.4Very high86 Ų8671 Ų7140%0.40237%0.37SS..Hα-helixtrans-64.6-48172-72.4172175.300111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.24Å; Q143-E147 PolarHBondContact NE2-OE1 2.9Å; Q143-E147 WeakPolarHBondContact O-CB 3.46Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 3.16Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.1Å; E147-R150 PolarHBondContact O-N 3.41Å
148A98.4Very high98.4Very high87 Ų8768.5 Ų68.572%0.71935%0.349SS*.Hα-helixtrans-60.5-35.917700000112.7L144L144-A148 WeakPolarHBondContact O-CB 3.37Å; L144-A148 PolarHBondContact O-N 2.76Å
149A98.3Very high98.4Very high59 Ų5968.4 Ų68.449%0.48835%0.348SS..THydrogen-bonded Turntrans-89.73.5177.900000114.2K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.3Å; K145-A149 WeakPolarHBondContact O-CB 3.32Å; K145-A149 PolarHBondContact O-N 3.46Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 3.03Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.1Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.07Å
150R98.1Very high98.4Very high158 Ų15872.8 Ų72.860%0.59637%0.368SS*.THydrogen-bonded Turntrans51.841.1-179.2-61.3173.5172.3-128.27.4113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.83Å; E147-R150 PolarHBondContact O-N 3.41Å; R150-A152 PolarHBondContact O-N 3.12Å; R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.87Å; R150-E153 IonicContact NE-OE1 3.69Å; R150-E153 IonicContact NH1-OE1 3.81Å; R150-E153 PolarHBondContact NH1-OE1 3.38Å; R150-E153 IonicContact NH1-OE2 3.43Å; R150-E153 PolarHBondContact O-N 3.1Å
151V98.6Very high98.4Very high29 Ų2969 Ų6918%0.17636%0.355CS..Hα-helixtrans-62-33.8-177.6176.60000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.33Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.34Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.07Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.19Å; V151-Q154 PolarHBondContact O-N 2.82Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; V151-L155 HydrophobicContact CG1-CD1 4.07Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 3.2Å; V151-L155 VanDerWaalsContact O-N 3.1Å
152A98.6Very high98.4Very high7 Ų770.3 Ų70.36%0.05836%0.363CS..Hα-helixtrans-59.4-37.6177.400000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.96Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; R150-A152 PolarHBondContact O-N 3.12Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 3.44Å; A152-L155 PolarHBondContact O-N 3.31Å; A152-R156 VanDerWaalsContact O-CB 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.23Å; A152-R156 PolarHBondContact O-N 3.26Å
153E98.3Very high98.4Very high107 Ų10769.6 Ų69.650%0.536%0.358SS..Hα-helixtrans-63.5-38.6178.1-62.6177.7-162.400111.6R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.21Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.87Å; R150-E153 IonicContact NE-OE1 3.69Å; R150-E153 IonicContact NH1-OE1 3.81Å; R150-E153 PolarHBondContact NH1-OE1 3.38Å; R150-E153 IonicContact NH1-OE2 3.43Å; R150-E153 PolarHBondContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.19Å; E153-A157 WeakPolarHBondContact O-CB 3.5Å; E153-A157 PolarHBondContact O-N 3.42Å
154Q97.9Very high98.4Very high132 Ų13268 Ų6862%0.61735%0.351SS*.Hα-helixtrans-68.7-43.2177.9-60.3176.344.800111.6V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 2.82Å; V151-Q154 VanDerWaalsContact O-N 3.16Å; A152-Q154 VanDerWaalsContact C-N 3.32Å; A152-Q154 PolarHBondContact O-N 3.44Å; Q154-A157 PolarHBondContact O-N 2.89Å; Q154-Y158 PolarHBondContact O-N 3.14Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155L98.4Very high98.4Very high22 Ų2268.2 Ų68.212%0.11535%0.349CS..Hα-helixtrans-66.7-42.2177.4-69172.6000111.4D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.12Å; D113-L155 WeakPolarHBondContact OD2-CD1 3.19Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; W132-L155 HydrophobicContact CH2-CD1 3.33Å; W132-L155 HydrophobicContact CZ2-CD1 3.86Å; W132-L155 HydrophobicContact CZ3-CD1 4.41Å; V151-L155 HydrophobicContact CG1-CD1 4.07Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 3.2Å; V151-L155 VanDerWaalsContact O-N 3.1Å; A152-L155 PolarHBondContact O-N 3.31Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.19Å; L155-Y158 WeakPolarHBondContact O-CB 3.32Å; L155-Y158 PolarHBondContact O-N 3.43Å; L155-L159 HydrophobicContact CB-CD1 4.48Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.47Å; L155-L159 PolarHBondContact O-N 3.31Å
156R98.5Very high98.4Very high108 Ų10863.9 Ų63.941%0.40833%0.333SS..Hα-helixtrans-56.3-47.7173.7-179.3-179.6173.9162.811.8111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 4.02Å; L129-R156 HydrophobicContact CD1-CG 4.29Å; A152-R156 VanDerWaalsContact O-CB 3.24Å; A152-R156 WeakPolarHBondContact O-CB 3.23Å; A152-R156 PolarHBondContact O-N 3.26Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.19Å; R156-L159 PolarHBondContact O-N 2.89Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.44Å; R156-E160 IonicContact CZ-OE1 3.79Å; R156-E160 IonicContact CZ-OE2 3.9Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.45Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 2.73Å; R156-E160 PolarHBondContact NE-OE2 3.5Å; R156-E160 IonicContact NH2-OE1 3.52Å; R156-E160 PolarHBondContact NH2-OE1 2.94Å; R156-E160 IonicContact NH2-OE2 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.19Å
157A98.6Very high98.4Very high66 Ų6661 Ų6155%0.54532%0.323SS..Hα-helixtrans-59-39.4177.900000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.5Å; E153-A157 PolarHBondContact O-N 3.42Å; Q154-A157 PolarHBondContact O-N 2.89Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.19Å; A157-G161 PolarHBondContact O-N 3.03Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.4Very high98.3Very high58 Ų5862.8 Ų62.823%0.22733%0.325CS..Hα-helixtrans-66.5-47.8173.2170.1-97.9000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.88Å; Q154-Y158 PolarHBondContact O-N 3.14Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; L155-Y158 WeakPolarHBondContact O-CB 3.32Å; L155-Y158 PolarHBondContact O-N 3.43Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.19Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.34Å; Y158-L162 HydrophobicContact CD2-CB 3.9Å; Y158-L162 HydrophobicContact CD2-CD1 4.45Å; Y158-L162 HydrophobicContact CE2-CB 4.1Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.75Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 2.86Å
159L98.7Very high98.2Very high2 Ų265.1 Ų65.11%0.0132%0.316CS..Hα-helixtrans-68.6-39-173.9-70.3168.6000112.4G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.49Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.93Å; L155-L159 HydrophobicContact CB-CD1 4.48Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.47Å; L155-L159 PolarHBondContact O-N 3.31Å; R156-L159 PolarHBondContact O-N 2.89Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å
160E98.3Very high98.2Very high92 Ų9262.6 Ų62.643%0.4329%0.293SS..Hα-helixtrans-79.6-24.7176.5-69.1178.9158.700112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.34Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.44Å; R156-E160 IonicContact CZ-OE1 3.79Å; R156-E160 IonicContact CZ-OE2 3.9Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.45Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 2.73Å; R156-E160 PolarHBondContact NE-OE2 3.5Å; R156-E160 IonicContact NH2-OE1 3.52Å; R156-E160 PolarHBondContact NH2-OE1 2.94Å; R156-E160 IonicContact NH2-OE2 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.41Å; R156-E160 PolarHBondContact O-N 3.19Å
161G98.3Very high98.1Very high18 Ų1855.7 Ų55.719%0.18627%0.268CS..THydrogen-bonded Turntrans-107.1-98.5-17800000113A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.03Å; A157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.34Å; G161-C163 PolarHBondContact O-N 3.22Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.19Å; G161-E165 WeakPolarHBondContact O-CG 3.15Å; G161-E165 PolarHBondContact O-N 3Å
162L98Very high98Very high99 Ų9960 Ų6052%0.51829%0.287SS..Hα-helixtrans-54.9-33.8-169.3-71.3176.1000114.1Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.9Å; Y158-L162 HydrophobicContact CD2-CD1 4.45Å; Y158-L162 HydrophobicContact CE2-CB 4.1Å; Y158-L162 PolarHBondContact O-N 3.37Å; L162-S166 WeakPolarHBondContact O-CB 3.39Å; L162-S166 PolarHBondContact O-N 3.29Å; L162-S166 PolarHBondContact O-OG 3.35Å
163C98.6Very high97.8Very high0 Ų061.5 Ų61.50%029%0.294CS..Hα-helixtrans-62.9-51.1176.8-170.20000111.1M4 C100 Y158 G161 S166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.46Å; M4-C163 WeakPolarHBondContact CE-SG 3.37Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 3.44Å; C100-C163 WeakPolarHBondContact SG-CB 3.36Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.91Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.75Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 2.86Å; G161-C163 PolarHBondContact O-N 3.22Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-S166 PolarHBondContact O-N 3.39Å; C163-L167 WeakPolarHBondContact O-CB 3.5Å; C163-L167 PolarHBondContact O-N 2.87Å
164V98.6Very high97.6Very high7 Ų756.5 Ų56.54%0.04227%0.271CS..Hα-helixtrans-64.7-43.5179.4173.90000110.9V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.4Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; G106-V164 WeakPolarHBondContact O-CG1 3.26Å; L108-V164 HydrophobicContact CB-CG2 3.97Å; L108-V164 HydrophobicContact CD1-CG2 3.89Å; L108-V164 HydrophobicContact CG-CG2 4.5Å; L159-V164 WeakPolarHBondContact O-CG2 3.38Å; G161-V164 PolarHBondContact O-N 3.19Å; V164-L167 PolarHBondContact O-N 2.84Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.11Å
165E98.3Very high97.4Very high120 Ų12055.3 Ų55.356%0.56126%0.264SS*.Hα-helixtrans-61.7-46178-69.8174-178.300112G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.15Å; G161-E165 PolarHBondContact O-N 3Å; E165-R168 PolarHBondContact O-N 3.03Å; E165-R169 PolarHBondContact O-N 2.85Å
166S97.9Very high96.9Very high25 Ų2561.8 Ų61.818%0.17529%0.293CS..Hα-helixtrans-65.3-44178.4-57.50000111.2L162 C163 R168 R169 Y170L162-S166 WeakPolarHBondContact O-CB 3.39Å; L162-S166 PolarHBondContact O-N 3.29Å; L162-S166 PolarHBondContact O-OG 3.35Å; C163-S166 PolarHBondContact O-N 3.39Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.02Å; S166-R169 WeakPolarHBondContact O-CB 3.46Å; S166-R169 PolarHBondContact O-N 3.08Å; S166-Y170 VanDerWaalsContact O-CD2 3.23Å; S166-Y170 WeakPolarHBondContact O-CD2 3.38Å; S166-Y170 PolarHBondContact O-N 3.42Å
167L98.3Very high96.4Very high0 Ų060.6 Ų60.60%030%0.298CS..Hα-helixtrans-59.5-45177176.352000111.4H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.42Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.12Å; M4-L167 HydrophobicContact CB-CG 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.63Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.95Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.22Å; C163-L167 WeakPolarHBondContact O-CB 3.5Å; C163-L167 PolarHBondContact O-N 2.87Å; V164-L167 PolarHBondContact O-N 2.84Å; L167-R169 PolarHBondContact O-N 3.28Å; L167-Y170 PolarHBondContact O-N 2.97Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 2.91Å
168R97.1Very high95.9Very high122 Ų12258.3 Ų58.346%0.4628%0.277SS..Hα-helixtrans-60-44.2175.5-72.3173.6-177.9-174.12.5112.1G106 V164 E165 S166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.25Å; G106-R168 PolarHBondContact O-NE 2.84Å; G106-R168 PolarHBondContact O-NH2 3.39Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.11Å; E165-R168 PolarHBondContact O-N 3.03Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.02Å; R168-L171 PolarHBondContact O-N 3.46Å; R168-E172 PolarHBondContact O-N 2.9Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R96.9Very high95.2Very high136 Ų13659.7 Ų59.751%0.51329%0.285SS..Hα-helixtrans-59.5-46.5175.9175.9179.4176.2136.94.4111.5E54 E165 S166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.26Å; E54-R169 IonicContact OE1-CZ 2.73Å; E54-R169 VanDerWaalsContact OE1-CZ 3.31Å; E54-R169 IonicContact OE1-NE 3.62Å; E54-R169 PolarHBondContact OE1-NE 3.04Å; E54-R169 IonicContact OE1-NH2 3.73Å; E54-R169 PolarHBondContact OE1-NH2 3.45Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 2.77Å; E54-R169 VanDerWaalsContact OE2-CZ 3.28Å; E54-R169 IonicContact OE2-NE 3.71Å; E54-R169 IonicContact OE2-NH2 3.82Å; E54-R169 PolarHBondContact OE2-NH2 3.2Å; E165-R169 PolarHBondContact O-N 2.85Å; S166-R169 WeakPolarHBondContact O-CB 3.46Å; S166-R169 PolarHBondContact O-N 3.08Å; L167-R169 PolarHBondContact O-N 3.28Å; R169-E172 PolarHBondContact O-N 3.29Å; R169-N173 PolarHBondContact O-N 3.33Å; R169-N173 PolarHBondContact O-OD1 3.32Å
170Y97.3Very high94Very high6 Ų668.5 Ų68.52%0.02432%0.318CS..Hα-helixtrans-68-36-179.4-60.4-25.4000112.8M4 V27 F32 W50 I51 Y58 S166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.82Å; M4-Y170 HydrophobicContact SD-CE2 3.68Å; V27-Y170 HydrophobicContact CG2-CD2 3.96Å; V27-Y170 HydrophobicContact CG2-CG 4.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.09Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CZ-CD2 4.12Å; F32-Y170 AromaticContact CZ-CE2 3.76Å; F32-Y170 HydrophobicContact CZ-CE2 3.76Å; W50-Y170 HydrophobicContact CH2-CG 4.27Å; W50-Y170 AromaticContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD1 3.93Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; I51-Y170 HydrophobicContact CD1-CD1 3.71Å; I51-Y170 HydrophobicContact CD1-CE1 3.36Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.15Å; S166-Y170 VanDerWaalsContact O-CD2 3.23Å; S166-Y170 WeakPolarHBondContact O-CD2 3.38Å; S166-Y170 PolarHBondContact O-N 3.42Å; L167-Y170 PolarHBondContact O-N 2.97Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.16Å; Y170-N173 PolarHBondContact O-N 2.84Å; Y170-G174 PolarHBondContact O-N 3.49Å
171L96.8Very high91.8Very high13 Ų1372.3 Ų72.37%0.06837%0.366CS..Hα-helixtrans-64.6-35.1173.4-73.6168.9000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.22Å; V27-L171 HydrophobicContact CG1-CD2 4.1Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.47Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 2.91Å; R168-L171 PolarHBondContact O-N 3.46Å; L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 3.12Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å; L171-Q179 PolarHBondContact O-NE2 2.96Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å
172E95.8Very high91.5Very high120 Ų12075.1 Ų75.156%0.56138%0.375SS*.Hα-helixtrans-72.3-47.7174.4-171.959.2-153.600111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.9Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.29Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.16Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.09Å
173N95Very high91.2Very high39 Ų3973.8 Ų73.821%0.20937%0.367CS..Hα-helixtrans-58.5-42177.3-64.4-3.6000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.37Å; W50-N173 WeakPolarHBondContact CB-O 3.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.25Å; Q53-N173 PolarHBondContact NE2-OD1 3Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å; R169-N173 PolarHBondContact O-N 3.33Å; R169-N173 PolarHBondContact O-OD1 3.32Å; Y170-N173 PolarHBondContact O-N 2.84Å
174G94.4Very high90.8Very high2 Ų277.9 Ų77.92%0.02139%0.388CS..THydrogen-bonded Turntrans-97.613.7-176.300000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.49Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.12Å; G174-E176 PolarHBondContact O-N 2.92Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.38Å; G174-L178 PolarHBondContact O-N 3.3Å
175K92.6Very high90.3Very high107 Ų10782.1 Ų82.147%0.46541%0.408SS..Hα-helixtrans-50.2-41.4-170.4-175.7177-174.9173.80113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.47Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CB 3.34Å; E172-K175 PolarHBondContact O-N 3.09Å; K175-T177 PolarHBondContact O-N 3.07Å; K175-Q179 PolarHBondContact O-N 2.87Å
176E88.9Confident89.8Confident158 Ų15879.7 Ų79.774%0.73840%0.398SS*.Hα-helixtrans-65.6-17.3179.3-65.2-170.1171.900113.9G174 R180G174-E176 PolarHBondContact O-N 2.92Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.4Å; E176-R180 PolarHBondContact O-NE 3.38Å; E176-R180 PolarHBondContact O-NH2 3.4Å
177T87.8Confident89.3Confident83 Ų8383.3 Ų83.351%0.50941%0.413SS..Hα-helixtrans-115.4-42.1-177.555.20000112.8G174 K175G174-T177 PolarHBondContact O-N 3.07Å; G174-T177 PolarHBondContact O-OG1 3.38Å; K175-T177 PolarHBondContact O-N 3.07Å
178L87Confident88.6Confident18 Ų1889.3 Ų89.39%0.09444%0.443CS..Hα-helixtrans-83.4-21-173.9-62.4172.9000113.5V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.3Å; T30-L178 HydrophobicContact CG2-CD2 4.18Å; W50-L178 HydrophobicContact CD2-CD1 4.47Å; W50-L178 HydrophobicContact CH2-CD1 4.5Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å; G174-L178 PolarHBondContact O-N 3.3Å
179Q83.6Confident88Confident86 Ų8686.8 Ų86.840%0.40244%0.441SS..THydrogen-bonded Turntrans-113.721.6-177.9-58.1-178.823.700112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 2.96Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å; K175-Q179 PolarHBondContact O-N 2.87Å; Q179-A181 PolarHBondContact O-N 3Å
180R74.9Confident87.2Confident187 Ų18782.7 Ų82.771%0.70644%0.435SS*.  trans-73.3118.7169.3-71-169.3-179.1179.97.6108.7E176E176-R180 WeakPolarHBondContact O-CD 3.3Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.4Å; E176-R180 PolarHBondContact O-NE 3.38Å; E176-R180 PolarHBondContact O-NH2 3.4Å
181A52.8Low86.3Confident173 Ų17389.6 Ų89.6100%1.4347%0.473SS*.  trans-700169.800000111.4Q179Q179-A181 PolarHBondContact O-N 3Å

Retrieved 181 of 181 residues in 260.3 ms (Link to these results)

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