A0A023T5F1_HUMAN Loading...

MHC class I antigen

AlphaFold DB (J7FR22), UniProt , Accession A0A023T5F1, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.7Very high98.2Very high94 Ų9439.5 Ų39.566%0.65721%0.209SC*.  0147.20-54.70000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.43Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å
2H97.7Very high98.1Very high47 Ų4737.6 Ų37.622%0.21820%0.202CC..EExtended strand (participates in β ladder)trans-138.4160.7-179-67.4-76.8000110.1D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.19Å; H2-D28 IonicContact CE1-OD2 2.76Å; H2-D28 IonicContact CG-OD2 3.48Å; H2-D28 IonicContact ND1-OD1 3.63Å; H2-D28 IonicContact ND1-OD2 2.91Å; H2-D28 PolarHBondContact ND1-OD2 3.46Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; H2-L102 PolarHBondContact N-O 2.64Å; H2-L102 VanDerWaalsContact N-O 3.14Å; H2-L102 PolarHBondContact O-N 3.37Å; H2-L167 HydrophobicContact CB-CD1 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å
3S98.4Very high97.9Very high25 Ų2540 Ų4018%0.17521%0.206CC..EExtended strand (participates in β ladder)trans-135.8151.3178.565.80000111.9V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.08Å; S3-D28 PolarHBondContact N-OD1 3.4Å; S3-D28 PolarHBondContact O-N 2.93Å; S3-C100 WeakPolarHBondContact CA-O 3.36Å; S3-D101 VanDerWaalsContact CB-OD1 3.32Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å
4M98.8Very high97.6Very high1 Ų141.1 Ų41.11%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-123.9127.3166.8-174.3170.361.300107.7Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.36Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; M4-Y26 CarbonylContact C-O 3.54Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.28Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.45Å; M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.46Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.38Å; M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.39Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.8Very high97.2Very high53 Ų5344.3 Ų44.320%0.226%0.264CS..EExtended strand (participates in β ladder)trans-134.2134.3-178.3-61.6-66.6-178.493.28.5110.7F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; R5-G25 CarbonylContact O-C 3.45Å; R5-G25 WeakPolarHBondContact O-CA 3.18Å; R5-Y26 PolarHBondContact N-O 3Å; R5-Y26 PolarHBondContact O-N 3.36Å; R5-M97 PolarHBondContact NH1-SD 3.43Å; R5-M97 VanDerWaalsContact NH1-SD 3.36Å; R5-Y98 WeakPolarHBondContact CA-O 3.16Å; R5-D101 IonicContact CZ-OD1 3.53Å; R5-D101 IonicContact NE-OD1 3.5Å; R5-D101 PolarHBondContact NE-OD1 2.89Å; R5-D101 IonicContact NH2-OD1 3.89Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 3.82Å; R5-D101 PolarHBondContact NH2-OD2 2.92Å; R5-H112 PolarHBondContact NH2-CE1 2.85Å; R5-H112 PolarHBondContact NH2-NE2 3.49Å
6Y98.9Very high97Very high9 Ų954.7 Ų54.74%0.03530%0.297CS..EExtended strand (participates in β ladder)trans-110.6138.4167.3-73.9-89.1000109.8M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.36Å; M4-Y6 HydrophobicContact CG-CE2 4.21Å; M4-Y6 HydrophobicContact SD-CE2 4.07Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.47Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 3.91Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.4Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.95Å; Y6-Y98 HydrophobicContact CD2-CE2 3.95Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.34Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 3.26Å; Y6-Y98 PolarHBondContact O-N 3.46Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å
7F98.9Very high96.7Very high82 Ų8254.8 Ų54.836%0.3631%0.313SS..EExtended strand (participates in β ladder)trans-122.1116.8178-59.1-94.2000109.1R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.92Å; F7-T23 VanDerWaalsContact O-CA 3.32Å; F7-T23 WeakPolarHBondContact O-CA 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.19Å; F7-V24 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.44Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.76Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4Å
8Y98.8Very high96.6Very high8 Ų856.4 Ų56.43%0.03132%0.318CS..EExtended strand (participates in β ladder)trans-102.7140.4175.6-61.3-3.5000109F21 I22 T23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.32Å; Y8-F21 HydrophobicContact CD2-CE2 4.2Å; Y8-F21 AromaticContact CD2-CZ 3.84Å; Y8-F21 HydrophobicContact CD2-CZ 3.84Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.19Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.49Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.37Å; Y8-T23 HydrophobicContact CE1-CG2 4.38Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.36Å; Y8-N69 PolarHBondContact OH-ND2 2.84Å; Y8-Y73 AromaticContact CD2-CE2 3.74Å; Y8-Y73 HydrophobicContact CD2-CE2 3.74Å; Y8-Y73 AromaticContact CD2-CZ 3.83Å; Y8-Y73 HydrophobicContact CE2-CE2 4.37Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; Y8-R96 PolarHBondContact N-O 3.28Å; Y8-R96 PolarHBondContact O-N 3.3Å; Y8-Y98 HydrophobicContact CD1-CE1 4.22Å; Y8-Y98 HydrophobicContact CD2-CE1 4.37Å; Y8-Y98 AromaticContact CE1-CE1 3.63Å; Y8-Y98 HydrophobicContact CE1-CE1 3.63Å; Y8-Y98 AromaticContact CE2-CE1 3.82Å; Y8-Y98 HydrophobicContact CE2-CE1 3.82Å; Y8-Y98 AromaticContact CZ-CE1 3.45Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.45Å; Y8-Y98 AromaticContact CZ-CZ 3.87Å; Y8-Y98 PolarHBondContact OH-OH 2.96Å
9T98.8Very high96.6Very high44 Ų4454.6 Ų54.627%0.2731%0.308SS..EExtended strand (participates in β ladder)trans-136.3121.1172.5-59.60000108.7F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.35Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.76Å; T9-I93 HydrophobicContact CG2-CG2 3.91Å; T9-Q95 HydrophobicContact CG2-CG 4.31Å
10A98.7Very high96.7Very high1 Ų155.7 Ų55.71%0.00831%0.307CS..EExtended strand (participates in β ladder)trans-115.7121.6173.300000109.1R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; A10-F21 HydrophobicContact CB-CD2 4.11Å; A10-Y73 HydrophobicContact CB-CD1 3.81Å; A10-Y73 HydrophobicContact CB-CG 4Å; A10-L77 HydrophobicContact CB-CD1 4.09Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.34Å; A10-I94 PolarHBondContact N-O 2.86Å; A10-I94 PolarHBondContact O-N 2.82Å
11M98.4Very high96.8Very high70 Ų7053.1 Ų53.135%0.34529%0.293SS..EExtended strand (participates in β ladder)trans-122.7116.8-175.7178.3173.46300110P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.22Å; M11-R20 PolarHBondContact N-O 3.41Å; M11-R20 PolarHBondContact O-N 2.82Å; M11-H92 WeakPolarHBondContact CA-O 3.32Å; M11-I93 HydrophobicContact CB-CG1 4.24Å; M11-I93 HydrophobicContact CG-CD1 4.41Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.32Å
12S97.8Very high97Very high17 Ų1750.4 Ų50.412%0.11927%0.271CS..  trans-68.8150.8170.9720000110.2S91 H92S12-S91 PolarHBondContact O-OG 2.88Å; S12-H92 PolarHBondContact N-O 3.34Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 2.92Å
13R95.7Very high97.1Very high69 Ų6948.1 Ų48.126%0.2626%0.261SS..  trans-14472.2179.853171.9176.9-158.9-12110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.29Å; R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.19Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 3.18Å; R13-R16 WeakPolarHBondContact O-CA 3.43Å; R13-R16 PolarHBondContact O-N 3.21Å; R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.1Å; R13-E18 PolarHBondContact NH2-O 2.76Å; R13-D38 IonicContact CZ-OD1 2.68Å; R13-D38 IonicContact CZ-OD2 2.64Å; R13-D38 IonicContact NH1-OD1 3.54Å; R13-D38 PolarHBondContact NH1-OD1 3.08Å; R13-D38 IonicContact NH1-OD2 3.6Å; R13-D38 PolarHBondContact NH1-OD2 3.3Å; R13-D38 IonicContact NH2-OD1 3.64Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 2.76Å
14P92.7Very high97.1Very high56 Ų5648 Ų4836%0.36426%0.258SS..THydrogen-bonded Turntrans-50132.7-176.2-26.134.5000112.2R16 E88 G90P14-R16 PolarHBondContact O-N 3.28Å; P14-E88 WeakPolarHBondContact CB-O 3.34Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å
15G92.4Very high97.1Very high88 Ų8847.9 Ų47.991%0.90726%0.258SS*.THydrogen-bonded Turntrans73.80.9-17700000115.8R13R13-G15 PolarHBondContact O-N 3.29Å
16R93Very high97.1Very high211 Ų21148.6 Ų48.680%0.79626%0.261SS*.SBendtrans-123.720.8179.7-58-174.9-179-179.10.7113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.12Å; R13-R16 WeakPolarHBondContact CD-O 3.19Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 3.18Å; R13-R16 WeakPolarHBondContact O-CA 3.43Å; R13-R16 PolarHBondContact O-N 3.21Å; P14-R16 PolarHBondContact O-N 3.28Å
17G91.9Very high97.1Very high56 Ų5648.2 Ų48.258%0.57726%0.26SS*.  trans97.3-163.3177.800000114
18E94.8Very high97Very high85 Ų8546 Ų4640%0.39725%0.252SS..SBendtrans-68153.7-177.6-71.1-65162.500112.4R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.26Å; R13-E18 PolarHBondContact NE-O 3.1Å; R13-E18 PolarHBondContact NH2-O 2.76Å; E18-R20 PolarHBondContact O-N 3.33Å; E18-R74 VanDerWaalsContact CD-CZ 3.48Å; E18-R74 WeakPolarHBondContact OE2-CD 3.3Å; E18-R74 IonicContact OE2-CZ 2.75Å; E18-R74 IonicContact OE2-NE 3.26Å; E18-R74 PolarHBondContact OE2-NE 3.07Å; E18-R74 IonicContact OE2-NH1 2.76Å; E18-R74 IonicContact OE2-NH2 3.42Å
19P97Very high96.9Very high21 Ų2153.2 Ų53.214%0.13629%0.291CS..PPolyproline II helixtrans-52.6138.4175.5-26.535.2000112.5M11 R74 L77M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.22Å; P19-R74 HydrophobicContact CG-CB 4.41Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R98.3Very high96.8Very high76 Ų7653.8 Ų53.829%0.28729%0.294SS..EExtended strand (participates in β ladder)trans-81.4132.2173.4-175.5-179-175.5178.6-1.5109.1A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; M11-R20 PolarHBondContact N-O 3.41Å; M11-R20 PolarHBondContact O-N 2.82Å; E18-R20 PolarHBondContact O-N 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.33Å; R20-D36 PolarHBondContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.55Å; R20-D36 IonicContact NH2-OD1 3.68Å; R20-D36 PolarHBondContact NH2-OD1 3.14Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 2.95Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.35Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.05Å
21F98.8Very high96.8Very high3 Ų356.3 Ų56.31%0.01331%0.306CS..EExtended strand (participates in β ladder)trans-115.9127.3174.9-177.5-100.8000110.3Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.32Å; Y8-F21 HydrophobicContact CD2-CE2 4.2Å; Y8-F21 AromaticContact CD2-CZ 3.84Å; Y8-F21 HydrophobicContact CD2-CZ 3.84Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.19Å; Y8-F21 AromaticContact CG-CZ 3.83Å; Y8-F21 HydrophobicContact CG-CZ 3.83Å; T9-F21 WeakPolarHBondContact O-CA 3.35Å; A10-F21 HydrophobicContact CB-CD2 4.11Å; F21-T23 HydrophobicContact CE1-CG2 4Å; F21-F35 HydrophobicContact CD1-CD1 4.07Å; F21-F35 HydrophobicContact CD1-CE1 4.01Å; F21-F35 HydrophobicContact CE1-CD1 4.47Å; F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 2.73Å; F21-N69 HydrophobicContact CE1-CB 3.88Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.6Å; F21-T70 HydrophobicContact CB-CG2 3.96Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; F21-Y73 HydrophobicContact CD2-CD2 4.26Å; F21-Y73 HydrophobicContact CD2-CG 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.61Å; F21-Y73 HydrophobicContact CE2-CD2 3.61Å; F21-Y73 HydrophobicContact CE2-CE2 4.03Å; F21-Y73 AromaticContact CE2-CG 3.88Å; F21-Y73 HydrophobicContact CE2-CG 3.88Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å
22I98.8Very high96.8Very high36 Ų3653 Ų5319%0.18529%0.29CS..EExtended strand (participates in β ladder)trans-124.5136.3175.1-61.9166.6000107.6Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.49Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.76Å; R20-I22 HydrophobicContact CG-CG1 4.33Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å
23T98.8Very high96.9Very high0 Ų052.2 Ų52.20%028%0.284CS..EExtended strand (participates in β ladder)trans-126.5140.9163.5169.70000110.2F7 Y8 F21 R34 F35 M44F7-T23 VanDerWaalsContact O-CA 3.32Å; F7-T23 WeakPolarHBondContact O-CA 3.37Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.37Å; Y8-T23 HydrophobicContact CE1-CG2 4.38Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.36Å; F21-T23 HydrophobicContact CE1-CG2 4Å; T23-R34 CarbonylContact O-C 3.49Å; T23-R34 WeakPolarHBondContact O-CA 3.41Å; T23-F35 HydrophobicContact CG2-CB 3.58Å; T23-F35 HydrophobicContact CG2-CD1 4.31Å; T23-F35 HydrophobicContact CG2-CG 4.29Å; T23-F35 PolarHBondContact N-O 3.22Å; T23-F35 VanDerWaalsContact N-O 3.1Å; T23-F35 PolarHBondContact O-N 2.99Å; T23-M44 HydrophobicContact CG2-CE 3.93Å
24V98.9Very high97Very high21 Ų2152.1 Ų52.113%0.12728%0.284CS..EExtended strand (participates in β ladder)trans-131.7142171.8-63.60000109.4Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.19Å; F7-V24 PolarHBondContact O-N 3.28Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.03Å
25G98.8Very high97.3Very high0 Ų049.6 Ų49.60%027%0.267CS..EExtended strand (participates in β ladder)trans-114.6140.5176.100000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.45Å; R5-G25 WeakPolarHBondContact O-CA 3.18Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.22Å; G25-F32 PolarHBondContact O-N 3.33Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.6Very high68 Ų6846.5 Ų46.527%0.26723%0.229SC..EExtended strand (participates in β ladder)trans-124.9140177.1-77.1-99.8000110.5M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.54Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.28Å; R5-Y26 PolarHBondContact N-O 3Å; R5-Y26 PolarHBondContact O-N 3.36Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.36Å; F7-Y26 AromaticContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CD2 3.89Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.38Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 WeakPolarHBondContact CA-O 3.32Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.29Å; Y26-Q31 HydrophobicContact CE2-CB 4.13Å; Y26-Q31 HydrophobicContact CE2-CG 3.93Å
27V98.6Very high97.9Very high0 Ų037.6 Ų37.60%020%0.2CC..EExtended strand (participates in β ladder)trans-111.5118.8157.6175.50000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.08Å; M4-V27 HydrophobicContact CG-CG2 4.45Å; V27-D29 PolarHBondContact O-N 3.14Å; V27-T30 PolarHBondContact N-O 3.2Å; V27-T30 WeakPolarHBondContact O-CB 3.31Å; V27-T30 PolarHBondContact O-N 3.07Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.3Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.33Å
28D97.3Very high98.2Very high37 Ų3738 Ų3820%0.19819%0.189CC..THydrogen-bonded Turntrans49.1-128.2-164.7-55.9-40.6000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.19Å; H2-D28 IonicContact CE1-OD2 2.76Å; H2-D28 IonicContact CG-OD2 3.48Å; H2-D28 IonicContact ND1-OD1 3.63Å; H2-D28 IonicContact ND1-OD2 2.91Å; H2-D28 PolarHBondContact ND1-OD2 3.46Å; S3-D28 PolarHBondContact N-OD1 3.4Å; S3-D28 PolarHBondContact O-N 2.93Å; D28-T30 VanDerWaalsContact C-N 3.3Å
29D96.4Very high98.3Very high159 Ų15936 Ų3685%0.8519%0.187SC*.THydrogen-bonded Turntrans-89.98.6178.2-60-51.5000113.3V27V27-D29 PolarHBondContact O-N 3.14Å
30T98Very high98.3Very high56 Ų5642.5 Ų42.534%0.34423%0.226SC..EExtended strand (participates in β ladder)trans-101.7113.1-176.6-56.80000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.32Å; V27-T30 PolarHBondContact N-O 3.2Å; V27-T30 WeakPolarHBondContact O-CB 3.31Å; V27-T30 PolarHBondContact O-N 3.07Å; D28-T30 VanDerWaalsContact C-N 3.3Å; T30-F32 PolarHBondContact O-N 2.68Å; T30-A48 HydrophobicContact CG2-CB 4.4Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å
31Q98.5Very high98.2Very high54 Ų5442 Ų4225%0.25223%0.234SC..EExtended strand (participates in β ladder)trans-67.6125.3172.1-166.7-177-11.600110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.26Å; G25-Q31 WeakPolarHBondContact O-CA 3.38Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.42Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.29Å; Y26-Q31 HydrophobicContact CE2-CB 4.13Å; Y26-Q31 HydrophobicContact CE2-CG 3.93Å; Q31-V33 PolarHBondContact NE2-O 3.47Å; Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; Q31-R47 CarbonylContact O-C 3.56Å
32F98.6Very high98.1Very high0 Ų043.7 Ų43.70%025%0.246CC..EExtended strand (participates in β ladder)trans-116.5-22.7-177.676.2-83.2000114.4M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.45Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.47Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.22Å; G25-F32 PolarHBondContact O-N 3.33Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 2.68Å; F32-P46 CarbonylContact O-C 3.48Å; F32-R47 PolarHBondContact O-N 2.75Å; F32-A48 HydrophobicContact CB-CB 4.14Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.8Very high98.1Very high0 Ų049.2 Ų49.20%026%0.264CS..EExtended strand (participates in β ladder)trans-140.6155.9176.8-72.80000113Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.91Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 3.47Å; V33-M44 HydrophobicContact CB-CG 4.11Å; V33-M44 HydrophobicContact CB-SD 3.71Å; V33-M44 HydrophobicContact CG1-CG 4.19Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; V33-A45 WeakPolarHBondContact CA-O 3.32Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.8Very high98.1Very high68 Ų6849.5 Ų49.526%0.25727%0.265SS..EExtended strand (participates in β ladder)trans-148.5138.2172.2-179.6176.5175.295.34.9111.4T23 V24 D36 A45 R47T23-R34 CarbonylContact O-C 3.49Å; T23-R34 WeakPolarHBondContact O-CA 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.03Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NE-OD2 3.34Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 2.85Å; R34-A45 PolarHBondContact N-O 2.84Å; R34-A45 PolarHBondContact O-N 2.97Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35F98.9Very high98.1Very high3 Ų349.7 Ų49.71%0.01327%0.27CS..EExtended strand (participates in β ladder)trans-124146.6162.3171.2-80.4000109.9F21 I22 T23 P42 R43 M44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.07Å; F21-F35 HydrophobicContact CD1-CE1 4.01Å; F21-F35 HydrophobicContact CE1-CD1 4.47Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å; T23-F35 HydrophobicContact CG2-CB 3.58Å; T23-F35 HydrophobicContact CG2-CD1 4.31Å; T23-F35 HydrophobicContact CG2-CG 4.29Å; T23-F35 PolarHBondContact N-O 3.22Å; T23-F35 VanDerWaalsContact N-O 3.1Å; T23-F35 PolarHBondContact O-N 2.99Å; F35-P42 HydrophobicContact CE2-CB 3.75Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-M44 HydrophobicContact CB-CE 4.19Å; F35-M44 HydrophobicContact CB-SD 3.89Å; F35-S66 VanDerWaalsContact CD2-CB 3.47Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.29Å
36D98.8Very high98Very high22 Ų2252 Ų5212%0.11829%0.285CS..EExtended strand (participates in β ladder)trans-141.7119.1177.9-160.8-31.6000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 3.71Å; R20-D36 IonicContact NE-OD1 3.33Å; R20-D36 PolarHBondContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.55Å; R20-D36 IonicContact NH2-OD1 3.68Å; R20-D36 PolarHBondContact NH2-OD1 3.14Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 2.95Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NE-OD2 3.34Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 2.85Å; D36-D38 PolarHBondContact O-N 3.12Å; D36-D38 PolarHBondContact OD1-N 3.43Å; D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 2.89Å
37S98.4Very high98Very high25 Ų2555.7 Ų55.718%0.17530%0.298CS..THydrogen-bonded Turntrans-66-21.1-177.868.50000113.3F21 A39F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.84Å; F21-S37 PolarHBondContact O-OG 2.73Å; S37-A39 VanDerWaalsContact C-N 3.35Å
38D97.6Very high98Very high64 Ų6455.9 Ų55.934%0.34230%0.3SS..THydrogen-bonded Turntrans-87.8-2.8179.5-80.24.1000113R13 R20 D36R13-D38 IonicContact CZ-OD1 2.68Å; R13-D38 IonicContact CZ-OD2 2.64Å; R13-D38 IonicContact NH1-OD1 3.54Å; R13-D38 PolarHBondContact NH1-OD1 3.08Å; R13-D38 IonicContact NH1-OD2 3.6Å; R13-D38 PolarHBondContact NH1-OD2 3.3Å; R13-D38 IonicContact NH2-OD1 3.64Å; R13-D38 PolarHBondContact NH2-OD1 2.91Å; R13-D38 IonicContact NH2-OD2 2.76Å; R20-D38 VanDerWaalsContact CD-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.35Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.05Å; D36-D38 PolarHBondContact O-N 3.12Å; D36-D38 PolarHBondContact OD1-N 3.43Å
39A97.4Very high97.9Very high43 Ų4359.2 Ų59.236%0.35532%0.323SS..SBendtrans-63.9149.117500000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.48Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 2.89Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 3.18Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å
40T96.3Very high98Very high157 Ų15752.4 Ų52.496%0.96329%0.286SS*.SBendtrans-58.1-30.8176.8-510000112.7
41S96.6Very high98Very high65 Ų6549.7 Ų49.746%0.45527%0.269SS..SBendtrans-134.482.7175.4-179.90000108.6A39 R43A39-S41 PolarHBondContact O-N 3.18Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 3.44Å; S41-R43 VanDerWaalsContact O-N 3.09Å; S41-R43 PolarHBondContact OG-NH2 2.88Å
42P97.6Very high97.9Very high40 Ų4053.3 Ų53.326%0.2629%0.286SS..  trans-62.6112.5-175.2-22.934.4000111.6F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.75Å; F35-P42 HydrophobicContact CZ-CB 3.75Å; A39-P42 WeakPolarHBondContact O-CD 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å; P42-K67 WeakPolarHBondContact O-CE 3.29Å
43R98.3Very high97.8Very high152 Ų15258.9 Ų58.957%0.57431%0.312SS*.  trans-146.6154.5177.171.7-177.989.3176.24.6110F35 S41 A45 T63F35-R43 VanDerWaalsContact CD2-C 3.49Å; S41-R43 PolarHBondContact O-N 3.44Å; S41-R43 VanDerWaalsContact O-N 3.09Å; S41-R43 PolarHBondContact OG-NH2 2.88Å; R43-A45 PolarHBondContact O-N 3.04Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44M98.6Very high97.7Very high5 Ų559.5 Ų59.53%0.02532%0.315CS..  trans-66.6129.4167.7-169.964.18200107.9T23 V33 F35 W59 E62 T63 S66T23-M44 HydrophobicContact CG2-CE 3.93Å; V33-M44 HydrophobicContact CB-CG 4.11Å; V33-M44 HydrophobicContact CB-SD 3.71Å; V33-M44 HydrophobicContact CG1-CG 4.19Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; F35-M44 HydrophobicContact CB-CE 4.19Å; F35-M44 HydrophobicContact CB-SD 3.89Å; M44-W59 HydrophobicContact CB-CE3 4.28Å; M44-W59 HydrophobicContact CG-CE3 4.2Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; M44-E62 HydrophobicContact CB-CB 3.88Å; M44-E62 HydrophobicContact CE-CB 4.24Å; M44-E62 HydrophobicContact CG-CB 3.9Å; M44-T63 PolarHBondContact N-OG1 3.34Å; M44-S66 VanDerWaalsContact CE-OG 3.27Å; M44-S66 WeakPolarHBondContact CE-OG 3.33Å
45A98.3Very high97.6Very high26 Ų2657.6 Ų57.622%0.21532%0.317CS..EExtended strand (participates in β ladder)trans-125141.9-175.500000111.1V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.32Å; R34-A45 PolarHBondContact N-O 2.84Å; R34-A45 PolarHBondContact O-N 2.97Å; R43-A45 PolarHBondContact O-N 3.04Å
46P98.4Very high97.6Very high49 Ų4961.5 Ų61.532%0.31834%0.343SS..EExtended strand (participates in β ladder)trans-65.3149.1176.328.4-35.2000111.5F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.48Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å
47R98.4Very high97.6Very high144 Ų14467.3 Ų67.354%0.54337%0.369SS..  trans-132-2.8174.2-62.2-65169.7179.3-3113.5Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; Q31-R47 CarbonylContact O-C 3.56Å; F32-R47 PolarHBondContact O-N 2.75Å; R34-R47 HydrophobicContact CB-CG 3.97Å
48A97.2Very high97.5Very high5 Ų566.9 Ų66.94%0.04136%0.363CS..SBendtrans-134.5145.4172.200000110.1T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.4Å; F32-A48 HydrophobicContact CB-CB 4.14Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.76Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 3.26Å
49P97.1Very high97.6Very high106 Ų10665.6 Ų65.669%0.68835%0.354SS*.G310 helixtrans-59.7-37.3-176.6-25.734.6000113.8I51 E52P49-I51 PolarHBondContact O-N 3.04Å; P49-E52 WeakPolarHBondContact O-CB 2.99Å; P49-E52 PolarHBondContact O-N 3.15Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W96.8Very high97.6Very high16 Ų1669.1 Ų69.16%0.06137%0.367CS..G310 helixtrans-69.9-13.9-175.554.4-106.5000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.3Å; V27-W50 HydrophobicContact CB-CZ2 4.37Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.09Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.19Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.76Å; W50-Q53 WeakPolarHBondContact O-CG 3.27Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.44Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å
51I97.9Very high97.7Very high0 Ų067.1 Ų67.10%034%0.341CS..G310 helixtrans-87-18.3174.1-164.771.1000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 3.97Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.27Å; P46-I51 HydrophobicContact CB-CG2 3.56Å; A48-I51 WeakPolarHBondContact O-CG2 3.35Å; A48-I51 PolarHBondContact O-N 3.26Å; P49-I51 PolarHBondContact O-N 3.04Å; I51-Q53 PolarHBondContact O-N 3.11Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.42Å; I51-E54 WeakPolarHBondContact O-CG 3.15Å; I51-E54 PolarHBondContact O-N 3.09Å; I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.23Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E96.7Very high97.8Very high130 Ų13065 Ų6561%0.60733%0.325SS*.THydrogen-bonded Turntrans-65.3-19.5-177.4-63-177.1-172.900113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.85Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P49-E52 WeakPolarHBondContact O-CB 2.99Å; P49-E52 PolarHBondContact O-N 3.15Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 3.02Å
53Q96Very high97.9Very high117 Ų11763.8 Ų63.855%0.54732%0.316SS..THydrogen-bonded Turntrans-73-12.7174.870.8-175.945.500113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.27Å; I51-Q53 PolarHBondContact O-N 3.11Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.41Å; Q53-N173 PolarHBondContact NE2-OD1 3.27Å
54E97.8Very high97.9Very high12 Ų1261.8 Ų61.86%0.05631%0.313CS..SBendtrans-66.5138.7175-65.2-59.6160.300110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.42Å; I51-E54 WeakPolarHBondContact O-CG 3.15Å; I51-E54 PolarHBondContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.02Å; E54-Y58 HydrophobicContact CB-CD1 3.61Å; E54-Y58 HydrophobicContact CB-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.08Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 2.88Å; E54-R169 IonicContact OE1-CZ 3.38Å; E54-R169 IonicContact OE1-NE 3.95Å; E54-R169 PolarHBondContact OE1-NE 3.2Å; E54-R169 IonicContact OE1-NH2 4Å; E54-R169 PolarHBondContact OE1-NH2 2.91Å; E54-R169 IonicContact OE2-CZ 3.9Å; E54-R169 IonicContact OE2-NE 3.61Å; E54-R169 PolarHBondContact OE2-NE 2.77Å; E54-R169 IonicContact OE2-NH2 2.92Å; E54-R169 PolarHBondContact OE2-NH2 3.14Å; E54-N173 PolarHBondContact OE1-ND2 3.18Å
55G97.5Very high97.9Very high29 Ų2964.3 Ų64.330%0.29933%0.326SS..  trans-69.3166.9-175.600000114E57 Y58G55-E57 PolarHBondContact O-N 2.93Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.11Å
56P97.8Very high97.9Very high85 Ų8563.1 Ų63.155%0.55232%0.316SS*.Hα-helixtrans-57.4-33-18023.4-32.5000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.05Å; P56-W59 PolarHBondContact O-N 3.12Å; P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 2.91Å
57E98.1Very high97.9Very high144 Ų14465.2 Ų65.267%0.67332%0.321SS*.Hα-helixtrans-62.3-35.1179.2-61.377.6-170.200112.4G55 R61G55-E57 PolarHBondContact O-N 2.93Å; E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.2Å; E57-R61 PolarHBondContact O-N 3.42Å
58Y98.2Very high97.9Very high15 Ų1561.8 Ų61.86%0.05932%0.316CS..Hα-helixtrans-63.9-51.3174.1170.8-94.1000110.4I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CD1 3.61Å; E54-Y58 HydrophobicContact CB-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 4.08Å; E54-Y58 HydrophobicContact CG-CE1 4.3Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.2Å; G55-Y58 VanDerWaalsContact O-N 3.11Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.05Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.35Å; Y58-R61 PolarHBondContact O-N 2.78Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.25Å; Y58-E62 HydrophobicContact CE1-CG 4.05Å; Y58-E62 HydrophobicContact CE2-CG 3.88Å; Y58-E62 WeakPolarHBondContact O-CB 3.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.27Å; Y58-E62 PolarHBondContact O-N 3.07Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.09Å; Y58-W166 AromaticContact CD2-CZ3 3.92Å; Y58-W166 HydrophobicContact CD2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 2.85Å
59W98.6Very high97.9Very high38 Ų3862.7 Ų62.714%0.14432%0.32CS..Hα-helixtrans-64.2-37.9-177.8-64.2111.6000112.7V33 M44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; M44-W59 HydrophobicContact CB-CE3 4.28Å; M44-W59 HydrophobicContact CG-CE3 4.2Å; M44-W59 HydrophobicContact CG-CZ3 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.22Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.23Å; E54-W59 PolarHBondContact O-NE1 2.88Å; P56-W59 PolarHBondContact O-N 3.12Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 3.39Å; W59-T63 PolarHBondContact O-OG1 2.72Å
60D98.5Very high98Very high116 Ų11658.4 Ų58.462%0.6229%0.292SS*.Hα-helixtrans-67-45.4175.9-75.7-19000111.3P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 2.91Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.35Å; D60-T63 PolarHBondContact O-N 3.42Å; D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.74Å
61R98.2Very high98.1Very high115 Ų11561.7 Ų61.743%0.43431%0.308SS..Hα-helixtrans-59.2-52.2175.4179.8179173.8178.8-3.4111.2E57 Y58 T63 Q64 I65 E162E57-R61 VanDerWaalsContact O-CB 3.29Å; E57-R61 WeakPolarHBondContact O-CB 3.2Å; E57-R61 PolarHBondContact O-N 3.42Å; Y58-R61 PolarHBondContact O-N 2.78Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 3.39Å; R61-Q64 PolarHBondContact O-N 3.46Å; R61-I65 HydrophobicContact CG-CD1 3.86Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 2.91Å; R61-E162 IonicContact CZ-OE1 3.71Å; R61-E162 IonicContact NH1-OE1 3.46Å; R61-E162 IonicContact NH2-OE1 3.39Å; R61-E162 PolarHBondContact NH2-OE1 3.02Å; R61-E162 IonicContact NH2-OE2 3.7Å; R61-E162 PolarHBondContact NH2-OE2 3.03Å
62E98.4Very high98.1Very high22 Ų2264.3 Ų64.310%0.10332%0.324CS..Hα-helixtrans-65.1-36.7-178-70.7-54.5117.200112.6M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.88Å; M44-E62 HydrophobicContact CE-CB 4.24Å; M44-E62 HydrophobicContact CG-CB 3.9Å; Y58-E62 HydrophobicContact CD1-CG 4.42Å; Y58-E62 HydrophobicContact CD2-CG 4.25Å; Y58-E62 HydrophobicContact CE1-CG 4.05Å; Y58-E62 HydrophobicContact CE2-CG 3.88Å; Y58-E62 WeakPolarHBondContact O-CB 3.48Å; Y58-E62 WeakPolarHBondContact O-CG 3.27Å; Y58-E62 PolarHBondContact O-N 3.07Å; E62-S66 WeakPolarHBondContact O-CB 3.15Å; E62-S66 PolarHBondContact O-N 3.4Å; E62-S66 PolarHBondContact O-OG 2.83Å
63T98.7Very high98.2Very high14 Ų1458.4 Ų58.49%0.08630%0.296CS..Hα-helixtrans-63.3-45.6173-66.50000111R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.18Å; M44-T63 PolarHBondContact N-OG1 3.34Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 3.39Å; W59-T63 PolarHBondContact O-OG1 2.72Å; D60-T63 PolarHBondContact O-N 3.42Å; R61-T63 VanDerWaalsContact C-N 3.33Å; R61-T63 PolarHBondContact O-N 3.39Å; T63-S66 PolarHBondContact O-N 2.89Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.49Å; T63-K67 PolarHBondContact O-N 3.18Å
64Q98.6Very high98.2Very high109 Ų10955.1 Ų55.151%0.50928%0.279SS..Hα-helixtrans-66.5-41.2-179.3-172.358.224.200111.7D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.38Å; D60-Q64 PolarHBondContact O-N 2.74Å; R61-Q64 PolarHBondContact O-N 3.46Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.1Å; Q64-K67 PolarHBondContact O-N 3.03Å; Q64-T68 PolarHBondContact O-N 2.97Å; Q64-T68 PolarHBondContact O-OG1 3.17Å
65I98.1Very high98.3Very high58 Ų5860.1 Ų60.130%0.29730%0.302SS..Hα-helixtrans-57.4-45.9173.2-70.6167.4000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.86Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 2.91Å; I65-K67 PolarHBondContact O-N 2.76Å; I65-T68 PolarHBondContact O-N 3.26Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.39Å; I65-N69 WeakPolarHBondContact O-CB 3.31Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-ND2 2.95Å
66S98.6Very high98.3Very high1 Ų161.7 Ų61.71%0.00730%0.304CS..Hα-helixtrans-65-37.2179.3-61.10000113F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.47Å; F35-S66 VanDerWaalsContact CG-CB 3.47Å; M44-S66 VanDerWaalsContact CE-OG 3.27Å; M44-S66 WeakPolarHBondContact CE-OG 3.33Å; E62-S66 WeakPolarHBondContact O-CB 3.15Å; E62-S66 PolarHBondContact O-N 3.4Å; E62-S66 PolarHBondContact O-OG 2.83Å; T63-S66 PolarHBondContact O-N 2.89Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.1Å; S66-N69 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-N 2.73Å; S66-T70 PolarHBondContact O-OG1 3.17Å
67K98.3Very high98.3Very high93 Ų9357.9 Ų57.940%0.40428%0.279SS..Hα-helixtrans-66.3-43.4174.1-74.4176.4178.9174.90112F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.29Å; P42-K67 WeakPolarHBondContact O-CE 3.29Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.49Å; T63-K67 PolarHBondContact O-N 3.18Å; Q64-K67 PolarHBondContact O-N 3.03Å; I65-K67 PolarHBondContact O-N 2.76Å; K67-T70 WeakPolarHBondContact O-CB 3.14Å; K67-T70 PolarHBondContact O-N 3.4Å; K67-Q71 PolarHBondContact O-N 3.24Å
68T98.5Very high98.3Very high72 Ų7257.5 Ų57.544%0.44227%0.271SS..Hα-helixtrans-60.5-47.6173.6-62.50000110.7Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.97Å; Q64-T68 PolarHBondContact O-OG1 3.17Å; I65-T68 PolarHBondContact O-N 3.26Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.91Å; T68-Q71 WeakPolarHBondContact O-CB 3.36Å; T68-Q71 PolarHBondContact O-N 3.28Å; T68-T72 PolarHBondContact O-N 3.33Å; T68-T72 PolarHBondContact O-OG1 2.92Å
69N98.4Very high98.3Very high25 Ų2558.4 Ų58.413%0.13428%0.278CS..Hα-helixtrans-60.5-36177.3-76.9-39.6000112.3Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 PolarHBondContact OH-ND2 2.84Å; F21-N69 HydrophobicContact CE1-CB 3.88Å; F21-N69 HydrophobicContact CE2-CB 4.25Å; F21-N69 HydrophobicContact CZ-CB 3.6Å; I65-N69 WeakPolarHBondContact CG2-ND2 3.39Å; I65-N69 WeakPolarHBondContact O-CB 3.31Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-ND2 2.95Å; S66-N69 PolarHBondContact O-N 2.88Å; N69-Q71 PolarHBondContact O-N 3.42Å; N69-T72 PolarHBondContact O-N 3.46Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.46Å; N69-Y73 WeakPolarHBondContact O-CB 3.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 3.03Å
70T98.4Very high98.2Very high15 Ų1557 Ų579%0.09227%0.274CS..Hα-helixtrans-55.5-39.5174.4-58.80000111.7F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.96Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.37Å; S66-T70 PolarHBondContact O-N 2.73Å; S66-T70 PolarHBondContact O-OG1 3.17Å; K67-T70 WeakPolarHBondContact O-CB 3.14Å; K67-T70 PolarHBondContact O-N 3.4Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.91Å; T70-R74 WeakPolarHBondContact O-CB 3.27Å; T70-R74 PolarHBondContact O-N 3.34Å
71Q98.1Very high98.1Very high85 Ų8552.7 Ų52.740%0.39725%0.251SS..Hα-helixtrans-74.3-46.6176.3-58.1-52.7-46.600112K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.24Å; T68-Q71 WeakPolarHBondContact O-CB 3.36Å; T68-Q71 PolarHBondContact O-N 3.28Å; N69-Q71 PolarHBondContact O-N 3.42Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.23Å; Q71-R74 WeakPolarHBondContact O-CB 3.09Å; Q71-R74 PolarHBondContact O-N 2.87Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; Q71-E75 PolarHBondContact O-N 2.92Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T98.3Very high98.1Very high56 Ų5655.2 Ų55.234%0.34426%0.261SS..Hα-helixtrans-56.7-45178.5-57.10000111.9T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 3.33Å; T68-T72 PolarHBondContact O-OG1 2.92Å; N69-T72 PolarHBondContact O-N 3.46Å; T72-R74 PolarHBondContact O-N 3.36Å; T72-E75 PolarHBondContact O-N 3.38Å; T72-N76 PolarHBondContact O-N 2.84Å; T72-N76 PolarHBondContact O-ND2 3.14Å; T72-N76 PolarHBondContact O-OD1 2.93Å
73Y98.2Very high98.1Very high6 Ų656.5 Ų56.52%0.02427%0.265CS..Hα-helixtrans-73.2-27.8-178.8-83.3-95000113.5Y8 A10 F21 N69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.74Å; Y8-Y73 HydrophobicContact CD2-CE2 3.74Å; Y8-Y73 AromaticContact CD2-CZ 3.83Å; Y8-Y73 HydrophobicContact CE2-CE2 4.37Å; A10-Y73 HydrophobicContact CB-CD1 3.81Å; A10-Y73 HydrophobicContact CB-CG 4Å; F21-Y73 HydrophobicContact CD2-CD2 4.26Å; F21-Y73 HydrophobicContact CD2-CG 4.17Å; F21-Y73 AromaticContact CE2-CD2 3.61Å; F21-Y73 HydrophobicContact CE2-CD2 3.61Å; F21-Y73 HydrophobicContact CE2-CE2 4.03Å; F21-Y73 AromaticContact CE2-CG 3.88Å; F21-Y73 HydrophobicContact CE2-CG 3.88Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.46Å; N69-Y73 WeakPolarHBondContact O-CB 3.45Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.45Å; N69-Y73 PolarHBondContact O-N 3.03Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.23Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 3.41Å; Y73-L77 WeakPolarHBondContact O-CG 3.31Å; Y73-L77 PolarHBondContact O-N 2.72Å; Y73-I94 HydrophobicContact CD1-CB 4.19Å; Y73-I94 HydrophobicContact CD1-CG2 3.76Å; Y73-I94 HydrophobicContact CE1-CB 4.49Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; Y73-R96 HydrophobicContact CE1-CB 4.5Å; Y73-R96 VanDerWaalsContact OH-CB 3.27Å; Y73-R96 WeakPolarHBondContact OH-CB 3.36Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å
74R98.1Very high98Very high47 Ų4758.8 Ų58.818%0.17727%0.273CS..Hα-helixtrans-61.2-44.4169.4176.3-168.1-60.2-177.1-12111E18 P19 T70 Q71 T72 L77 R78E18-R74 VanDerWaalsContact CD-CZ 3.48Å; E18-R74 WeakPolarHBondContact OE2-CD 3.3Å; E18-R74 IonicContact OE2-CZ 2.75Å; E18-R74 IonicContact OE2-NE 3.26Å; E18-R74 PolarHBondContact OE2-NE 3.07Å; E18-R74 IonicContact OE2-NH1 2.76Å; E18-R74 IonicContact OE2-NH2 3.42Å; P19-R74 HydrophobicContact CG-CB 4.41Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 WeakPolarHBondContact O-CB 3.27Å; T70-R74 PolarHBondContact O-N 3.34Å; Q71-R74 WeakPolarHBondContact O-CB 3.09Å; Q71-R74 PolarHBondContact O-N 2.87Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; T72-R74 PolarHBondContact O-N 3.36Å; R74-L77 PolarHBondContact O-N 3.1Å; R74-R78 PolarHBondContact O-N 3.3Å
75E98Very high97.9Very high118 Ų11860.9 Ų60.955%0.55129%0.287SS*.Hα-helixtrans-69.4-37.3176.4-67.2-180174.900112.4Q71 T72 Y73 L77 R78 T79Q71-E75 PolarHBondContact O-N 2.92Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 3.38Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 2.72Å; E75-R78 PolarHBondContact O-N 2.96Å; E75-T79 PolarHBondContact O-N 2.87Å; E75-T79 PolarHBondContact O-OG1 2.79Å; E75-T79 VanDerWaalsContact O-OG1 3.06Å
76N98.1Very high97.8Very high61 Ų6161.3 Ų61.333%0.32629%0.288SS..Hα-helixtrans-62.5-41.4175-68.4-17.1000111.4T72 Y73 R78 T79 A80 I94T72-N76 PolarHBondContact O-N 2.84Å; T72-N76 PolarHBondContact O-ND2 3.14Å; T72-N76 PolarHBondContact O-OD1 2.93Å; Y73-N76 PolarHBondContact O-N 3.41Å; N76-R78 PolarHBondContact O-N 3.35Å; N76-T79 PolarHBondContact O-N 2.8Å; N76-T79 VanDerWaalsContact O-N 3.16Å; N76-A80 WeakPolarHBondContact O-CB 3.44Å; N76-A80 PolarHBondContact O-N 3.41Å; N76-I94 HydrophobicContact CB-CD1 3.66Å
77L98.3Very high97.7Very high5 Ų565 Ų653%0.02631%0.313CS..Hα-helixtrans-58.7-46.7174.3-79.1164.1000111.4A10 P19 Y73 R74 E75 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.09Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; Y73-L77 WeakPolarHBondContact O-CG 3.31Å; Y73-L77 PolarHBondContact O-N 2.72Å; R74-L77 PolarHBondContact O-N 3.1Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 2.72Å; L77-T79 VanDerWaalsContact C-N 3.27Å; L77-T79 PolarHBondContact O-N 3.06Å; L77-A80 PolarHBondContact O-N 2.9Å; L77-L81 WeakPolarHBondContact O-CG 3.28Å; L77-L81 PolarHBondContact O-N 2.82Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.15Å; L77-I94 HydrophobicContact CB-CD1 4.5Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.84Å; L77-I94 HydrophobicContact CG-CD1 3.95Å; L77-I94 HydrophobicContact CG-CG1 4.28Å; L77-Y117 HydrophobicContact CD2-CE2 4.43Å
78R97.2Very high97.3Very high137 Ų13768.5 Ų68.552%0.51733%0.331SS..Hα-helixtrans-62.2-35.3175.9-67.2176-177.3166.51.4112.5R74 E75 N76R74-R78 PolarHBondContact O-N 3.3Å; E75-R78 PolarHBondContact O-N 2.96Å; N76-R78 PolarHBondContact O-N 3.35Å
79T97.8Very high97.1Very high33 Ų3369.1 Ų69.120%0.20234%0.344CS..Hα-helixtrans-71.9-42177.8-63.30000111.8E75 N76 L77 L81 R82 Y83E75-T79 PolarHBondContact O-N 2.87Å; E75-T79 PolarHBondContact O-OG1 2.79Å; E75-T79 VanDerWaalsContact O-OG1 3.06Å; N76-T79 PolarHBondContact O-N 2.8Å; N76-T79 VanDerWaalsContact O-N 3.16Å; L77-T79 VanDerWaalsContact C-N 3.27Å; L77-T79 PolarHBondContact O-N 3.06Å; T79-L81 VanDerWaalsContact C-N 3.35Å; T79-L81 PolarHBondContact O-N 3Å; T79-R82 WeakPolarHBondContact O-CB 3.36Å; T79-R82 PolarHBondContact O-N 2.86Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 3.11Å; T79-R82 VanDerWaalsContact OG1-NH2 3.13Å; T79-Y83 HydrophobicContact CG2-CD1 4.33Å; T79-Y83 HydrophobicContact CG2-CD2 4.21Å; T79-Y83 HydrophobicContact CG2-CE1 3.87Å; T79-Y83 HydrophobicContact CG2-CE2 3.71Å; T79-Y83 PolarHBondContact O-N 3.03Å
80A97.5Very high96.8Very high8 Ų868.9 Ų68.97%0.06635%0.348CS..Hα-helixtrans-59.8-44.1176.400000111.5N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.44Å; N76-A80 PolarHBondContact O-N 3.41Å; L77-A80 PolarHBondContact O-N 2.9Å; A80-R82 PolarHBondContact O-N 2.87Å; A80-Y83 PolarHBondContact O-N 2.85Å; A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 3.45Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.08Å; A80-Y117 HydrophobicContact CB-CE1 4.03Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.49Å
81L97.3Very high96.7Very high26 Ų2671.8 Ų71.814%0.13637%0.368CS..Hα-helixtrans-51.2-43.5174.1-71177.1000112.3L77 T79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.28Å; L77-L81 PolarHBondContact O-N 2.82Å; L77-L81 VanDerWaalsContact O-N 3.1Å; T79-L81 VanDerWaalsContact C-N 3.35Å; T79-L81 PolarHBondContact O-N 3Å; L81-N85 WeakPolarHBondContact O-CA 3.08Å; L81-N85 PolarHBondContact O-N 3.39Å; L81-Q86 HydrophobicContact CD2-CB 3.78Å; L81-Q86 PolarHBondContact O-N 2.9Å; L81-E88 HydrophobicContact CD1-CG 4.37Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.42Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.15Å
82R97.2Very high96.7Very high169 Ų16968.4 Ų68.464%0.63835%0.353SS*.Hα-helixtrans-69.6-41.1178.5-66.4-176.6-66-161-1.8112.3T79 A80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.36Å; T79-R82 PolarHBondContact O-N 2.86Å; T79-R82 VanDerWaalsContact O-N 3.13Å; T79-R82 PolarHBondContact OG1-NH2 3.11Å; T79-R82 VanDerWaalsContact OG1-NH2 3.13Å; A80-R82 PolarHBondContact O-N 2.87Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.98Å; R82-N85 PolarHBondContact O-N 3.26Å
83Y97.4Very high96.8Very high48 Ų4868.3 Ų68.319%0.18835%0.349CS..Hα-helixtrans-64.4-35.1179.3-69.5-7.8000112.4T79 A80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.33Å; T79-Y83 HydrophobicContact CG2-CD2 4.21Å; T79-Y83 HydrophobicContact CG2-CE1 3.87Å; T79-Y83 HydrophobicContact CG2-CE2 3.71Å; T79-Y83 PolarHBondContact O-N 3.03Å; A80-Y83 PolarHBondContact O-N 2.85Å; Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CE1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.16Å; Y83-I141 HydrophobicContact CG-CD1 4.42Å; Y83-I141 VanDerWaalsContact OH-CG2 3.28Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; Y83-K145 WeakPolarHBondContact OH-CE 3.1Å; Y83-K145 PolarHBondContact OH-NZ 3.31Å
84Y97.4Very high96.8Very high63 Ų6368.7 Ų68.725%0.24735%0.352CS..THydrogen-bonded Turntrans-96.83.8-179.9-69.3-74.9000114.2A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 3.47Å; A80-Y84 PolarHBondContact O-N 3.45Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.98Å; Y84-Q86 PolarHBondContact O-N 2.04Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.4Å; Y84-Y117 HydrophobicContact CD2-CE1 3.4Å; Y84-Y117 AromaticContact CE2-CD1 3.37Å; Y84-Y117 HydrophobicContact CE2-CD1 3.37Å; Y84-Y117 AromaticContact CE2-CE1 3.69Å; Y84-Y117 HydrophobicContact CE2-CE1 3.69Å; Y84-Y117 HydrophobicContact CE2-CG 4.31Å; Y84-Y117 HydrophobicContact CG-CE1 4.17Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.23Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.02Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 3.15Å; Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.39Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.85Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å
85N96.8Very high96.8Very high153 Ų15370.4 Ų70.482%0.81836%0.362SS*.THydrogen-bonded Turntrans51.240-175.4-58.3-59.2000113.3L81 R82L81-N85 WeakPolarHBondContact O-CA 3.08Å; L81-N85 PolarHBondContact O-N 3.39Å; R82-N85 PolarHBondContact O-N 3.26Å
86Q96.9Very high96.8Very high67 Ų6767 Ų6731%0.31334%0.344SS..  trans-92.6152.2-177.7-70.9168.2-32.400112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.78Å; L81-Q86 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 2.04Å; Q86-H92 PolarHBondContact OE1-CE1 3.07Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.3Å; Q86-Y117 PolarHBondContact OE1-OH 3.33Å
87S94.6Very high96.9Very high77 Ų7765.2 Ų65.254%0.53833%0.334SS..  trans-76.5148178.2700000112.5A89 G90S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 VanDerWaalsContact O-N 3.14Å; S87-G90 PolarHBondContact O-N 2.93Å
88E91.7Very high96.9Very high167 Ų16766 Ų6678%0.7834%0.337SS*.THydrogen-bonded Turntrans-66.8-12.8174.7-60.7-171.7166.100114.3P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.34Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; L81-E88 HydrophobicContact CD1-CG 4.37Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.45Å
89A92.8Very high97Very high85 Ų8559.5 Ų59.570%0.70231%0.312SS*.THydrogen-bonded Turntrans-74.8-16.4176.800000113.1S87S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 VanDerWaalsContact O-N 3.14Å
90G93.1Very high97Very high21 Ų2157.9 Ų57.922%0.21630%0.302CS..SBendtrans-78.8142.3-179.500000113.3P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.49Å; S87-G90 PolarHBondContact O-N 2.93Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.45Å; G90-H92 VanDerWaalsContact C-CD2 3.5Å; G90-H92 PolarHBondContact O-CD2 3.08Å
91S96.6Very high97.1Very high75 Ų7558.9 Ų58.952%0.52431%0.306SS..  trans-86.3128.4167.5-172.50000108.9S12S12-S91 PolarHBondContact O-OG 2.88Å
92H98.3Very high97.1Very high15 Ų1557.8 Ų57.87%0.06930%0.301CS..  trans-133.1153-174.8-63.4-80.1000111.1M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.32Å; S12-H92 PolarHBondContact N-O 3.34Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 2.92Å; L77-H92 HydrophobicContact CD2-CB 4.15Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.42Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.15Å; Q86-H92 PolarHBondContact OE1-CE1 3.07Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.3Å; G90-H92 VanDerWaalsContact C-CD2 3.5Å; G90-H92 PolarHBondContact O-CD2 3.08Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 3.38Å; H92-D118 WeakPolarHBondContact CA-OD1 3.18Å; H92-D118 WeakPolarHBondContact CB-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 2.88Å; H92-D118 IonicContact CG-OD1 2.93Å; H92-D118 IonicContact CG-OD2 2.98Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 2.96Å; H92-D118 PolarHBondContact ND1-OD2 3.23Å
93I98.5Very high97.1Very high54 Ų5450.1 Ų50.128%0.27727%0.274SS..EExtended strand (participates in β ladder)trans-129.3129.5-176.5-56178.9000109.8T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.91Å; A10-I93 CarbonylContact O-C 3.57Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.34Å; M11-I93 HydrophobicContact CB-CG1 4.24Å; M11-I93 HydrophobicContact CG-CD1 4.41Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.32Å; I93-Q95 HydrophobicContact CG2-CG 3.81Å; I93-Y117 WeakPolarHBondContact O-CA 2.93Å; I93-Y117 VanDerWaalsContact O-CD2 3.31Å; I93-Y117 WeakPolarHBondContact O-CD2 3.27Å; I93-D118 PolarHBondContact N-OD1 3.14Å; I93-D118 PolarHBondContact O-N 3.48Å
94I98.8Very high96.9Very high14 Ų1453.6 Ų53.67%0.07230%0.303CS..EExtended strand (participates in β ladder)trans-106131.7162.2-65.4172.7000108A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 2.86Å; A10-I94 PolarHBondContact O-N 2.82Å; Y73-I94 HydrophobicContact CD1-CB 4.19Å; Y73-I94 HydrophobicContact CD1-CG2 3.76Å; Y73-I94 HydrophobicContact CE1-CB 4.49Å; Y73-I94 HydrophobicContact CE1-CG2 3.61Å; N76-I94 HydrophobicContact CB-CD1 3.66Å; L77-I94 HydrophobicContact CB-CD1 4.5Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.84Å; L77-I94 HydrophobicContact CG-CD1 3.95Å; L77-I94 HydrophobicContact CG-CG1 4.28Å; I94-A116 WeakPolarHBondContact CA-O 3.31Å; I94-Y117 HydrophobicContact CG1-CD2 3.62Å; I94-Y117 HydrophobicContact CG1-CE2 4.07Å
95Q98.8Very high96.8Very high82 Ų8256 Ų5638%0.38332%0.32SS..EExtended strand (participates in β ladder)trans-118.2146.9171.6-62.5173.6-8400109.9Y8 T9 I93 L115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.31Å; I93-Q95 HydrophobicContact CG2-CG 3.81Å; Q95-L115 CarbonylContact O-C 3.58Å; Q95-L115 VanDerWaalsContact O-CA 3.27Å; Q95-L115 WeakPolarHBondContact O-CA 3.32Å; Q95-A116 HydrophobicContact CB-CB 4.31Å; Q95-A116 PolarHBondContact N-O 3.21Å; Q95-A116 PolarHBondContact O-N 3.07Å
96R98.7Very high96.5Very high46 Ų4649.6 Ų49.617%0.17429%0.29CS..EExtended strand (participates in β ladder)trans-133.8135.4169.8-178.5-178.9177.1-167.41109.5F7 Y8 Y73 Y98 N113 Q114 L115F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.44Å; Y8-R96 PolarHBondContact N-O 3.28Å; Y8-R96 PolarHBondContact O-N 3.3Å; Y73-R96 HydrophobicContact CE1-CB 4.5Å; Y73-R96 VanDerWaalsContact OH-CB 3.27Å; Y73-R96 WeakPolarHBondContact OH-CB 3.36Å; Y73-R96 WeakPolarHBondContact OH-CD 3.34Å; R96-Y98 HydrophobicContact CG-CD1 4.19Å; R96-N113 PolarHBondContact NE-OD1 2.88Å; R96-N113 PolarHBondContact NH2-OD1 3.32Å; R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.25Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å; R96-L115 HydrophobicContact CB-CG 4.18Å; R96-L115 HydrophobicContact CG-CD1 3.95Å; R96-L115 HydrophobicContact CG-CG 4.11Å
97M98.8Very high96.5Very high25 Ų2554.6 Ų54.612%0.12331%0.306CS..EExtended strand (participates in β ladder)trans-118.6128.6166.4-177.3-78.7-66.800108.2R5 Y6 F7 H112 N113 Q114R5-M97 PolarHBondContact NH1-SD 3.43Å; R5-M97 VanDerWaalsContact NH1-SD 3.36Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; F7-M97 HydrophobicContact CD1-CB 3.99Å; F7-M97 HydrophobicContact CD1-CG 3.76Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.39Å; F7-M97 HydrophobicContact CZ-CG 4Å; M97-H112 HydrophobicContact CE-CB 4Å; M97-H112 HydrophobicContact SD-CB 3.91Å; M97-N113 CarbonylContact O-C 3.58Å; M97-N113 WeakPolarHBondContact O-CA 3.17Å; M97-Q114 HydrophobicContact CE-CG 4.28Å; M97-Q114 PolarHBondContact N-O 2.94Å; M97-Q114 PolarHBondContact O-N 2.91Å
98Y98.8Very high96.7Very high21 Ų2153.4 Ų53.48%0.08229%0.294CS..EExtended strand (participates in β ladder)trans-146.8158.8172.973.2-82.1000110.8R5 Y6 Y8 R96 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.16Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.4Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.95Å; Y6-Y98 HydrophobicContact CD2-CE2 3.95Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.24Å; Y6-Y98 HydrophobicContact CG-CE2 4.34Å; Y6-Y98 AromaticContact CG-CZ 3.8Å; Y6-Y98 PolarHBondContact N-O 3.26Å; Y6-Y98 PolarHBondContact O-N 3.46Å; Y6-Y98 VanDerWaalsContact O-N 3.11Å; Y8-Y98 HydrophobicContact CD1-CE1 4.22Å; Y8-Y98 HydrophobicContact CD2-CE1 4.37Å; Y8-Y98 AromaticContact CE1-CE1 3.63Å; Y8-Y98 HydrophobicContact CE1-CE1 3.63Å; Y8-Y98 AromaticContact CE2-CE1 3.82Å; Y8-Y98 HydrophobicContact CE2-CE1 3.82Å; Y8-Y98 AromaticContact CZ-CE1 3.45Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.45Å; Y8-Y98 AromaticContact CZ-CZ 3.87Å; Y8-Y98 PolarHBondContact OH-OH 2.96Å; R96-Y98 HydrophobicContact CG-CD1 4.19Å; Y98-H112 WeakPolarHBondContact CA-O 3.25Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.42Å; Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.77Å; Y98-Y158 HydrophobicContact CE2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å
99G98.7Very high97Very high0 Ų051.3 Ų51.30%029%0.287CS..EExtended strand (participates in β ladder)trans155.2-174.2-176.800000113.2M4 H112 L159M4-G99 CarbonylContact O-C 3.57Å; M4-G99 WeakPolarHBondContact O-CA 3.38Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 VanDerWaalsContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.9Å; G99-L159 WeakPolarHBondContact O-CD2 3.44Å
100C98.8Very high97.2Very high0 Ų051.5 Ų51.50%027%0.27CS..EExtended strand (participates in β ladder)trans-133.5147.2-175.250.80000111S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.36Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.46Å; C100-L108 HydrophobicContact CB-CD1 3.56Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.36Å; C100-C163 HydrophobicContact CB-CB 3.96Å; C100-C163 WeakPolarHBondContact CB-SG 3.36Å; C100-C163 PolarHBondContact N-SG 3.42Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 2.98Å; C100-C163 VanDerWaalsContact SG-O 3.39Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.42Å
101D98.6Very high97.5Very high28 Ų2850.8 Ų50.815%0.1526%0.262CS..EExtended strand (participates in β ladder)trans-109.8135.5171.6-51.4-29.1000108.5H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; S3-D101 VanDerWaalsContact CB-OD1 3.32Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å; R5-D101 IonicContact CZ-OD1 3.53Å; R5-D101 IonicContact NE-OD1 3.5Å; R5-D101 PolarHBondContact NE-OD1 2.89Å; R5-D101 IonicContact NH2-OD1 3.89Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 3.82Å; R5-D101 PolarHBondContact NH2-OD2 2.92Å; D101-L109 WeakPolarHBondContact O-CB 3.4Å; D101-L109 PolarHBondContact O-N 3.28Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 3.16Å; D101-R110 PolarHBondContact O-N 3.02Å; D101-H112 IonicContact OD1-CD2 4Å; D101-H112 IonicContact OD1-NE2 2.84Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.82Å; D101-H112 IonicContact OD2-NE2 3.62Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å
102L98.3Very high97.6Very high4 Ų447.9 Ų47.92%0.02124%0.241CC..EExtended strand (participates in β ladder)trans-106.1136.6174.6-56-177000111.2S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.43Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.26Å; H2-L102 PolarHBondContact N-O 2.64Å; H2-L102 VanDerWaalsContact N-O 3.14Å; H2-L102 PolarHBondContact O-N 3.37Å; L102-R107 CarbonylContact C-O 3.55Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.27Å; L102-V164 HydrophobicContact CD1-CG1 4.49Å; L102-V164 HydrophobicContact CD2-CB 4.23Å; L102-V164 HydrophobicContact CD2-CG1 3.82Å; L102-V164 HydrophobicContact CD2-CG2 3.88Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.8Å; L102-L167 HydrophobicContact CD2-CD2 4.49Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; L102-R168 HydrophobicContact CD1-CG 3.99Å
103G97.1Very high97.6Very high8 Ų847.2 Ų47.28%0.08224%0.238CC..  trans-67.3172.616900000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.17Å; G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 3.19Å; G103-R107 PolarHBondContact N-O 2.77Å
104P93.9Very high97.6Very high121 Ų12148.4 Ų48.479%0.78624%0.242SC*.THydrogen-bonded Turntrans-59.5-24.2174.6-23.134.4000114.1G106P104-G106 PolarHBondContact O-N 2.93Å
105D93.6Very high97.6Very high112 Ų11248.6 Ų48.660%0.59924%0.243SC*.THydrogen-bonded Turntrans-80.41.7174.466.9-13.9000113.2G103 R107G103-D105 PolarHBondContact O-N 3.17Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 2.76Å; D105-R107 PolarHBondContact OD1-N 2.64Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 VanDerWaalsContact OD2-CG 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.13Å
106G92.3Very high97.6Very high20 Ų2045.5 Ų45.521%0.20623%0.231CC..SBendtrans72.47.2-178.900000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.18Å; G103-G106 PolarHBondContact O-N 3.19Å; P104-G106 PolarHBondContact O-N 2.93Å; G106-R168 VanDerWaalsContact O-CZ 3.32Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 VanDerWaalsContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 3.02Å
107R96.1Very high97.6Very high172 Ų17244 Ų4465%0.64923%0.226SC*.SBendtrans-86.8156.1177.2-58.3-177.584.61150.3110.6L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.55Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.27Å; G103-R107 PolarHBondContact N-O 2.77Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 2.76Å; D105-R107 PolarHBondContact OD1-N 2.64Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 VanDerWaalsContact OD2-CG 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.13Å; R107-L109 PolarHBondContact O-N 3.3Å; R107-L109 VanDerWaalsContact O-N 3.14Å
108L98.1Very high97.6Very high52 Ų5245.9 Ų45.927%0.27224%0.236SC..EExtended strand (participates in β ladder)trans-57.2119.7173.9-177.869.6000109.4C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.56Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; L108-L129 HydrophobicContact CD2-CD1 4.3Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.11Å
109L97.9Very high97.5Very high123 Ų12347.7 Ų47.764%0.64426%0.262SS*.EExtended strand (participates in β ladder)trans-92.6-43.4171.8179.263.9000110.4D101 R107D101-L109 WeakPolarHBondContact O-CB 3.4Å; D101-L109 PolarHBondContact O-N 3.28Å; R107-L109 PolarHBondContact O-N 3.3Å; R107-L109 VanDerWaalsContact O-N 3.14Å
110R98Very high97.5Very high89 Ų8955.3 Ų55.334%0.33630%0.295SS..EExtended strand (participates in β ladder)trans-156.1137.6-177.4-172.8173.4-179.8127.27111.9C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 WeakPolarHBondContact CA-O 3.36Å; D101-R110 HydrophobicContact CB-CB 4.38Å; D101-R110 PolarHBondContact N-O 3.16Å; D101-R110 PolarHBondContact O-N 3.02Å; L108-R110 WeakPolarHBondContact CD1-O 3.27Å; R110-H112 WeakPolarHBondContact CD-CE1 3.25Å; R110-H112 PolarHBondContact NE-CE1 2.85Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.18Å; R110-E127 IonicContact NH1-OE1 3.81Å; R110-E127 PolarHBondContact NH1-OE1 3.18Å; R110-E127 IonicContact NH1-OE2 3.34Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 3.58Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å
111G98.6Very high97.5Very high6 Ų661.6 Ų61.66%0.06233%0.328CS..EExtended strand (participates in β ladder)trans-102148.9167.800000111.5
112H98.6Very high97.5Very high14 Ų1461.3 Ų61.37%0.06533%0.325CS..EExtended strand (participates in β ladder)trans-131138-178-59-92.1000110.6R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CE1 2.85Å; R5-H112 PolarHBondContact NH2-NE2 3.49Å; M97-H112 HydrophobicContact CE-CB 4Å; M97-H112 HydrophobicContact SD-CB 3.91Å; Y98-H112 WeakPolarHBondContact CA-O 3.25Å; Y98-H112 VanDerWaalsContact CB-O 3.25Å; Y98-H112 WeakPolarHBondContact CB-O 3.42Å; G99-H112 PolarHBondContact N-O 2.84Å; G99-H112 VanDerWaalsContact N-O 3.07Å; G99-H112 PolarHBondContact O-N 2.9Å; D101-H112 IonicContact OD1-CD2 4Å; D101-H112 IonicContact OD1-NE2 2.84Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.82Å; D101-H112 IonicContact OD2-NE2 3.62Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å; R110-H112 WeakPolarHBondContact CD-CE1 3.25Å; R110-H112 PolarHBondContact NE-CE1 2.85Å
113N98.7Very high97.5Very high1 Ų161.3 Ų61.31%0.00533%0.325CS..EExtended strand (participates in β ladder)trans-155.9107.9164.4-179.866.9000109.5R96 M97 L125 L155R96-N113 PolarHBondContact NE-OD1 2.88Å; R96-N113 PolarHBondContact NH2-OD1 3.32Å; M97-N113 CarbonylContact O-C 3.58Å; M97-N113 WeakPolarHBondContact O-CA 3.17Å; N113-L125 HydrophobicContact CB-CB 3.91Å; N113-L125 HydrophobicContact CB-CD2 4.22Å; N113-L125 PolarHBondContact O-N 2.92Å; N113-L155 HydrophobicContact CB-CD1 4.15Å; N113-L155 VanDerWaalsContact ND2-CD1 3.33Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.41Å
114Q98.6Very high97.6Very high78 Ų7862 Ų6236%0.36433%0.33SS..EExtended strand (participates in β ladder)trans-134.2136.7-173.8-59.7177.7-14.600109.8R96 M97 A124R96-Q114 CarbonylContact C-O 3.58Å; R96-Q114 VanDerWaalsContact CA-O 3.25Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å; M97-Q114 HydrophobicContact CE-CG 4.28Å; M97-Q114 PolarHBondContact N-O 2.94Å; M97-Q114 PolarHBondContact O-N 2.91Å; Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å
115L98.7Very high97.8Very high19 Ų1956.7 Ų56.710%0.09930%0.295CS..EExtended strand (participates in β ladder)trans-119.2143.4176.3-74.575.4000109.8Q95 R96 Y122 I123 W146Q95-L115 CarbonylContact O-C 3.58Å; Q95-L115 VanDerWaalsContact O-CA 3.27Å; Q95-L115 WeakPolarHBondContact O-CA 3.32Å; R96-L115 HydrophobicContact CB-CG 4.18Å; R96-L115 HydrophobicContact CG-CD1 3.95Å; R96-L115 HydrophobicContact CG-CG 4.11Å; L115-Y122 HydrophobicContact CB-CD1 4.46Å; L115-Y122 WeakPolarHBondContact O-CB 3.14Å; L115-Y122 PolarHBondContact O-N 2.81Å; L115-I123 HydrophobicContact CB-CG2 4.11Å; L115-I123 HydrophobicContact CD1-CG2 4.31Å; L115-I123 PolarHBondContact N-O 2.84Å; L115-I123 PolarHBondContact O-N 2.82Å; L115-W146 HydrophobicContact CD1-CH2 3.85Å; L115-W146 HydrophobicContact CD1-CZ3 4.4Å; L115-W146 HydrophobicContact CD2-CH2 4.03Å
116A98.8Very high98.1Very high16 Ų1653.3 Ų53.313%0.13228%0.277CS..EExtended strand (participates in β ladder)trans-126.5148.7174.400000110.2I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.31Å; Q95-A116 HydrophobicContact CB-CB 4.31Å; Q95-A116 PolarHBondContact N-O 3.21Å; Q95-A116 PolarHBondContact O-N 3.07Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å
117Y98.7Very high98.3Very high15 Ų1558.7 Ų58.76%0.05930%0.297CS..EExtended strand (participates in β ladder)trans-126.6127173.4-173.9-122.8000110L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.43Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.08Å; A80-Y117 HydrophobicContact CB-CE1 4.03Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.49Å; Y84-Y117 AromaticContact CD2-CD1 3.63Å; Y84-Y117 HydrophobicContact CD2-CD1 3.63Å; Y84-Y117 AromaticContact CD2-CE1 3.4Å; Y84-Y117 HydrophobicContact CD2-CE1 3.4Å; Y84-Y117 AromaticContact CE2-CD1 3.37Å; Y84-Y117 HydrophobicContact CE2-CD1 3.37Å; Y84-Y117 AromaticContact CE2-CE1 3.69Å; Y84-Y117 HydrophobicContact CE2-CE1 3.69Å; Y84-Y117 HydrophobicContact CE2-CG 4.31Å; Y84-Y117 HydrophobicContact CG-CE1 4.17Å; Q86-Y117 PolarHBondContact OE1-OH 3.33Å; H92-Y117 HydrophobicContact CB-CE2 3.88Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.84Å; H92-Y117 PolarHBondContact ND1-OH 3.38Å; I93-Y117 WeakPolarHBondContact O-CA 2.93Å; I93-Y117 VanDerWaalsContact O-CD2 3.31Å; I93-Y117 WeakPolarHBondContact O-CD2 3.27Å; I94-Y117 HydrophobicContact CG1-CD2 3.62Å; I94-Y117 HydrophobicContact CG1-CE2 4.07Å; Y117-G119 PolarHBondContact O-N 3.16Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 2.75Å; Y117-K120 PolarHBondContact O-N 2.83Å
118D98.3Very high98.4Very high64 Ų6454.4 Ų54.434%0.34229%0.287SS..THydrogen-bonded Turntrans49.140.3-176.1-65.5-20000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.18Å; H92-D118 WeakPolarHBondContact CB-OD1 3.35Å; H92-D118 IonicContact CE1-OD2 2.88Å; H92-D118 IonicContact CG-OD1 2.93Å; H92-D118 IonicContact CG-OD2 2.98Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 2.96Å; H92-D118 PolarHBondContact ND1-OD2 3.23Å; I93-D118 PolarHBondContact N-OD1 3.14Å; I93-D118 PolarHBondContact O-N 3.48Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.79Å
119G97.4Very high98.4Very high60 Ų6052.4 Ų52.462%0.61928%0.276SS*.THydrogen-bonded Turntrans77.86.4177.400000115.2Y117Y117-G119 PolarHBondContact O-N 3.16Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.4Very high98.4Very high160 Ų16050 Ų5070%0.69627%0.27SS*.EExtended strand (participates in β ladder)trans-111.7147.1175-63-179.3-178.9178.20110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.41Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å; Y117-K120 PolarHBondContact N-O 2.75Å; Y117-K120 PolarHBondContact O-N 2.83Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.79Å; K120-Y122 PolarHBondContact O-N 3.4Å
121D98.6Very high98.5Very high131 Ų13147.6 Ų47.670%0.70127%0.266SS*.EExtended strand (participates in β ladder)trans-54140.8173.9-66.9-13.7000110.5A135D121-A135 HydrophobicContact CB-CB 4.31Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å
122Y98.7Very high98.5Very high22 Ų2248 Ų489%0.08627%0.266CS..EExtended strand (participates in β ladder)trans-119.1-65.8179-178.1-107.6000110.3Y84 L115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 AromaticContact CE2-CE2 3.99Å; Y84-Y122 HydrophobicContact CE2-CE2 3.99Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.23Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.02Å; L115-Y122 HydrophobicContact CB-CD1 4.46Å; L115-Y122 WeakPolarHBondContact O-CB 3.14Å; L115-Y122 PolarHBondContact O-N 2.81Å; K120-Y122 PolarHBondContact O-N 3.4Å; Y122-A135 PolarHBondContact O-N 2.93Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.26Å; Y122-A139 HydrophobicContact CD1-CB 4.41Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.31Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.16Å; Y122-A139 WeakPolarHBondContact O-CB 3.39Å; Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.07Å
123I98.8Very high98.5Very high4 Ų451.2 Ų51.22%0.02129%0.287CS..EExtended strand (participates in β ladder)trans-147.1140.3177.6-166.9170.7000110.6L115 W132 T133 V134 T142 Q143 W146L115-I123 HydrophobicContact CB-CG2 4.11Å; L115-I123 HydrophobicContact CD1-CG2 4.31Å; L115-I123 PolarHBondContact N-O 2.84Å; L115-I123 PolarHBondContact O-N 2.82Å; I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.15Å; I123-W132 HydrophobicContact CD1-CE3 4Å; I123-W132 HydrophobicContact CD1-CG 4.25Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CD2 4.44Å; I123-W132 HydrophobicContact CG1-CE3 3.89Å; I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.15Å; I123-V134 HydrophobicContact CD1-CG1 3.9Å; I123-V134 HydrophobicContact CG1-CG1 3.87Å; I123-T142 HydrophobicContact CD1-CG2 4.22Å; I123-Q143 HydrophobicContact CD1-CB 3.97Å; I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.89Å
124A98.8Very high98.4Very high23 Ų2353 Ų5319%0.1930%0.298CS..EExtended strand (participates in β ladder)trans-132.2136.4179.600000111.1Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.42Å; Q114-A124 HydrophobicContact CG-CB 3.85Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; A124-T133 PolarHBondContact N-O 3.01Å; A124-T133 PolarHBondContact O-N 3.01Å
125L98.8Very high98.4Very high10 Ų1052.1 Ų52.15%0.05230%0.304CS..EExtended strand (participates in β ladder)trans-71.3129.4167.7-175.367.9000108.6N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 3.91Å; N113-L125 HydrophobicContact CB-CD2 4.22Å; N113-L125 PolarHBondContact O-N 2.92Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.07Å; L125-W132 HydrophobicContact CB-CH2 4.31Å; L125-W132 HydrophobicContact CB-CZ3 3.7Å; L125-W132 HydrophobicContact CD1-CD2 4.3Å; L125-W132 HydrophobicContact CD1-CE3 4.19Å; L125-W132 HydrophobicContact CD1-CH2 3.96Å; L125-W132 HydrophobicContact CD1-CZ2 4.04Å; L125-W132 HydrophobicContact CD1-CZ3 4.02Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; L125-A152 HydrophobicContact CD1-CB 4.02Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.28Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å
126N98.7Very high98.4Very high40 Ų4053.7 Ų53.721%0.21431%0.312CS..  trans-75.2165.4179.6-67.8-24000111.4D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.4Å; N126-D128 VanDerWaalsContact O-N 3.15Å; N126-L129 PolarHBondContact O-N 3.15Å; N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.27Å; N126-S131 PolarHBondContact N-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; N126-W132 VanDerWaalsContact ND2-C 3.34Å; N126-W132 PolarHBondContact ND2-N 3.26Å; N126-W132 PolarHBondContact ND2-O 2.88Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-N 2.9Å; N126-T133 PolarHBondContact OD1-OG1 3.27Å
127E97.9Very high98.3Very high134 Ų13458 Ų5863%0.62634%0.337SS*.THydrogen-bonded Turntrans-60.9-24.2-178.1-68.2179.2-157.600113.8R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.45Å; R110-E127 IonicContact CZ-OE1 3.18Å; R110-E127 IonicContact NH1-OE1 3.81Å; R110-E127 PolarHBondContact NH1-OE1 3.18Å; R110-E127 IonicContact NH1-OE2 3.34Å; R110-E127 VanDerWaalsContact NH2-CD 3.34Å; R110-E127 IonicContact NH2-OE1 3.58Å; R110-E127 PolarHBondContact NH2-OE1 3.34Å; E127-L129 PolarHBondContact O-N 3.49Å
128D98Very high98.2Very high81 Ų8157.5 Ų57.543%0.43334%0.336SS..THydrogen-bonded Turntrans-71.3-6.5174.866.919000113.8N126 S130 S131N126-D128 PolarHBondContact O-N 3.4Å; N126-D128 VanDerWaalsContact O-N 3.15Å; D128-S130 PolarHBondContact O-N 3.33Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact OD1-N 3.23Å; D128-S130 PolarHBondContact OD1-OG 2.93Å; D128-S130 VanDerWaalsContact OD1-OG 3.05Å; D128-S130 PolarHBondContact OD2-OG 2.87Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 3.22Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.5Å
129L98.3Very high98.2Very high11 Ų1154.4 Ų54.46%0.05832%0.32CS..SBendtrans53.428.6-177.2-52.1-177.4000113.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.3Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 3.15Å; E127-L129 PolarHBondContact O-N 3.49Å; L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.03Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.36Å
130S98Very high98.3Very high72 Ų7256 Ų5650%0.50331%0.311SS..SBendtrans-140.4-24.8-175.163.80000113.6D128D128-S130 PolarHBondContact O-N 3.33Å; D128-S130 VanDerWaalsContact O-N 3.14Å; D128-S130 PolarHBondContact OD1-N 3.23Å; D128-S130 PolarHBondContact OD1-OG 2.93Å; D128-S130 VanDerWaalsContact OD1-OG 3.05Å; D128-S130 PolarHBondContact OD2-OG 2.87Å
131S98.3Very high98.2Very high38 Ų3851.8 Ų51.827%0.26630%0.295SS..  trans-118.7167.7-179.970.20000112.4N126 D128N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.27Å; N126-S131 PolarHBondContact N-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; D128-S131 VanDerWaalsContact CG-OG 3.25Å; D128-S131 PolarHBondContact OD1-N 3.24Å; D128-S131 PolarHBondContact OD1-OG 3.22Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.5Å
132W98.8Very high98.2Very high16 Ų1646.4 Ų46.46%0.06127%0.267CS..EExtended strand (participates in β ladder)trans-123.9142.3-173.7-57.696.2000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.18Å; I123-W132 HydrophobicContact CD1-CD2 4.15Å; I123-W132 HydrophobicContact CD1-CE3 4Å; I123-W132 HydrophobicContact CD1-CG 4.25Å; I123-W132 HydrophobicContact CG1-CB 4.24Å; I123-W132 HydrophobicContact CG1-CD2 4.44Å; I123-W132 HydrophobicContact CG1-CE3 3.89Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; L125-W132 HydrophobicContact CB-CE3 4.07Å; L125-W132 HydrophobicContact CB-CH2 4.31Å; L125-W132 HydrophobicContact CB-CZ3 3.7Å; L125-W132 HydrophobicContact CD1-CD2 4.3Å; L125-W132 HydrophobicContact CD1-CE3 4.19Å; L125-W132 HydrophobicContact CD1-CH2 3.96Å; L125-W132 HydrophobicContact CD1-CZ2 4.04Å; L125-W132 HydrophobicContact CD1-CZ3 4.02Å; L125-W132 HydrophobicContact CG-CZ3 4.46Å; N126-W132 VanDerWaalsContact ND2-C 3.34Å; N126-W132 PolarHBondContact ND2-N 3.26Å; N126-W132 PolarHBondContact ND2-O 2.88Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 HydrophobicContact CG-CG 4.44Å; W132-W146 HydrophobicContact CD2-CE3 4.18Å; W132-W146 AromaticContact CE2-CE3 3.94Å; W132-W146 AromaticContact CE3-CE3 3.95Å; W132-W146 HydrophobicContact CE3-CE3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 4.06Å; W132-W146 HydrophobicContact CH2-CD2 4.31Å; W132-W146 AromaticContact CH2-CE3 3.16Å; W132-W146 HydrophobicContact CH2-CE3 3.16Å; W132-W146 AromaticContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CZ2-CB 4.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.1Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; W132-V151 HydrophobicContact CH2-CG1 4.28Å; W132-V151 HydrophobicContact CZ2-CB 4.26Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W132-A152 HydrophobicContact CZ2-CB 4.02Å; W132-L155 HydrophobicContact CH2-CD1 3.44Å; W132-L155 VanDerWaalsContact CH2-CD1 3.44Å; W132-L155 HydrophobicContact CZ2-CD1 4.21Å; W132-L155 HydrophobicContact CZ3-CD1 4.31Å
133T98.7Very high98.2Very high81 Ų8147.1 Ų47.150%0.49727%0.271SS..EExtended strand (participates in β ladder)trans-102.1129.2162.1-65.90000108.5I123 A124 N126I123-T133 CarbonylContact C-O 3.57Å; I123-T133 WeakPolarHBondContact CA-O 3.15Å; A124-T133 PolarHBondContact N-O 3.01Å; A124-T133 PolarHBondContact O-N 3.01Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-N 2.9Å; N126-T133 PolarHBondContact OD1-OG1 3.27Å
134V98.3Very high98.2Very high38 Ų3852.5 Ų52.523%0.2330%0.299CS..EExtended strand (participates in β ladder)trans-115141.6-180-70.90000110.6I123 A139 Q140 Q143I123-V134 HydrophobicContact CD1-CG1 3.9Å; I123-V134 HydrophobicContact CG1-CG1 3.87Å; V134-A139 HydrophobicContact CB-CB 3.93Å; V134-A139 HydrophobicContact CG1-CB 4.11Å; V134-Q140 HydrophobicContact CB-CG 4.37Å; V134-Q140 HydrophobicContact CG2-CG 3.71Å; V134-Q143 HydrophobicContact CG1-CB 3.67Å; V134-Q143 HydrophobicContact CG1-CG 4.27Å; V134-Q143 VanDerWaalsContact CG1-OE1 3.31Å
135A98.1Very high98.2Very high60 Ų6057.1 Ų57.150%0.49632%0.315SS..SBendtrans-85-31.9-176.700000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.31Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 2.93Å
136D97.5Very high98.1Very high51 Ų5159.5 Ų59.527%0.27332%0.323SS..SBendtrans-153.6-177.7-175.764.230.6000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.97Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 2.87Å; Y84-D136 PolarHBondContact OH-OD2 3.15Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.96Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.22Å; D136-A138 PolarHBondContact OD1-N 2.64Å; D136-A139 PolarHBondContact O-N 2.62Å; D136-A139 PolarHBondContact OD1-N 3.33Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 2.94Å; D136-Q140 VanDerWaalsContact O-N 3.11Å
137T97.3Very high98.1Very high107 Ų10761.8 Ų61.866%0.65633%0.333SS*.Hα-helixtrans-69.1-25.9-179.253.30000113.5
138A97.2Very high98.2Very high4 Ų459.7 Ų59.73%0.03334%0.338CS..Hα-helixtrans-69.6-44173.400000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.19Å; Y84-A138 HydrophobicContact CD2-CB 4.39Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.85Å; Y84-A138 VanDerWaalsContact CZ-CB 3.45Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.26Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 2.96Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.22Å; D136-A138 PolarHBondContact OD1-N 2.64Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 2.98Å; A138-I141 WeakPolarHBondContact O-CB 3.38Å; A138-I141 PolarHBondContact O-N 2.78Å; A138-I141 VanDerWaalsContact O-N 3.12Å
139A97.9Very high98.2Very high0 Ų058.4 Ų58.40%034%0.339CS..Hα-helixtrans-62.8-32.917500000113.4Y122 V134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.41Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.31Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.16Å; Y122-A139 WeakPolarHBondContact O-CB 3.39Å; V134-A139 HydrophobicContact CB-CB 3.93Å; V134-A139 HydrophobicContact CG1-CB 4.11Å; D136-A139 PolarHBondContact O-N 2.62Å; D136-A139 PolarHBondContact OD1-N 3.33Å; A139-I141 PolarHBondContact O-N 2.95Å; A139-T142 WeakPolarHBondContact O-CA 3.44Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 2.89Å; A139-Q143 PolarHBondContact O-N 3.1Å
140Q98.4Very high98.2Very high93 Ų9365.2 Ų65.244%0.43536%0.364SS..Hα-helixtrans-58.2-34.9172.9-74.7171.33.300112.5V134 D136 A138 T142 Q143 L144V134-Q140 HydrophobicContact CB-CG 4.37Å; V134-Q140 HydrophobicContact CG2-CG 3.71Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 2.94Å; D136-Q140 VanDerWaalsContact O-N 3.11Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 2.98Å; Q140-T142 VanDerWaalsContact C-N 3.3Å; Q140-T142 PolarHBondContact O-N 2.93Å; Q140-Q143 PolarHBondContact O-N 3.46Å; Q140-L144 WeakPolarHBondContact O-CG 3.31Å; Q140-L144 PolarHBondContact O-N 3.18Å
141I98Very high98.2Very high71 Ų7163 Ų6336%0.36435%0.348SS..Hα-helixtrans-63.5-40.4175.8-55.7170.1000110.3Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CE1-CD1 4.29Å; Y83-I141 HydrophobicContact CE1-CG2 4.01Å; Y83-I141 HydrophobicContact CE2-CB 4.23Å; Y83-I141 HydrophobicContact CE2-CG2 4.16Å; Y83-I141 HydrophobicContact CG-CD1 4.42Å; Y83-I141 VanDerWaalsContact OH-CG2 3.28Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.4Å; A138-I141 WeakPolarHBondContact O-CB 3.38Å; A138-I141 PolarHBondContact O-N 2.78Å; A138-I141 VanDerWaalsContact O-N 3.12Å; A139-I141 PolarHBondContact O-N 2.95Å; I141-K145 WeakPolarHBondContact O-CG 3.35Å; I141-K145 PolarHBondContact O-N 3.36Å
142T98.1Very high98.2Very high18 Ų1861.6 Ų61.611%0.1134%0.338CS..Hα-helixtrans-66-45174.4-680000111.4Y122 I123 A139 Q140 L144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.07Å; I123-T142 HydrophobicContact CD1-CG2 4.22Å; A139-T142 WeakPolarHBondContact O-CA 3.44Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 2.89Å; Q140-T142 VanDerWaalsContact C-N 3.3Å; Q140-T142 PolarHBondContact O-N 2.93Å; T142-L144 PolarHBondContact O-N 3.32Å; T142-K145 PolarHBondContact O-N 2.89Å; T142-W146 HydrophobicContact CG2-CD2 3.81Å; T142-W146 HydrophobicContact CG2-CE3 4.31Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CZ2 4.07Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 2.84Å
143Q98.6Very high98.2Very high38 Ų3866 Ų6618%0.17836%0.36CS..Hα-helixtrans-54.3-51.9178175.7-177.212.200111.6I123 W132 V134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.97Å; W132-Q143 HydrophobicContact CB-CG 4.16Å; W132-Q143 HydrophobicContact CG-CG 4.44Å; V134-Q143 HydrophobicContact CG1-CB 3.67Å; V134-Q143 HydrophobicContact CG1-CG 4.27Å; V134-Q143 VanDerWaalsContact CG1-OE1 3.31Å; A139-Q143 PolarHBondContact O-N 3.1Å; Q140-Q143 PolarHBondContact O-N 3.46Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.16Å; Q143-W146 PolarHBondContact O-N 3.47Å; Q143-E147 HydrophobicContact CG-CG 4.25Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 3.04Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.03Å
144L98.5Very high98.2Very high116 Ų11668.3 Ų68.361%0.60736%0.364SS*.Hα-helixtrans-58.1-40.3-179.1-69.7170.2000112.3Q140 T142 A148Q140-L144 WeakPolarHBondContact O-CG 3.31Å; Q140-L144 PolarHBondContact O-N 3.18Å; T142-L144 PolarHBondContact O-N 3.32Å; L144-A148 WeakPolarHBondContact O-CB 3.21Å; L144-A148 PolarHBondContact O-N 2.83Å; L144-A148 VanDerWaalsContact O-N 3.08Å
145K98.1Very high98.2Very high120 Ų12067.5 Ų67.552%0.52236%0.359SS..Hα-helixtrans-66.1-41.7175.3-70.7177.5176.1-173.30111.9Y83 I141 T142 Q143 A149Y83-K145 WeakPolarHBondContact OH-CE 3.1Å; Y83-K145 PolarHBondContact OH-NZ 3.31Å; I141-K145 WeakPolarHBondContact O-CG 3.35Å; I141-K145 PolarHBondContact O-N 3.36Å; T142-K145 PolarHBondContact O-N 2.89Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.16Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.03Å; K145-A149 PolarHBondContact O-N 3.48Å
146W98.4Very high98.2Very high60 Ų6069.9 Ų69.923%0.22736%0.355CS..Hα-helixtrans-71.1-35.7-178.1-78.814.4000112.5L115 I123 W132 T142 Q143 A149 R150 V151L115-W146 HydrophobicContact CD1-CH2 3.85Å; L115-W146 HydrophobicContact CD1-CZ3 4.4Å; L115-W146 HydrophobicContact CD2-CH2 4.03Å; I123-W146 HydrophobicContact CD1-CE3 4.02Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.89Å; W132-W146 HydrophobicContact CD2-CE3 4.18Å; W132-W146 AromaticContact CE2-CE3 3.94Å; W132-W146 AromaticContact CE3-CE3 3.95Å; W132-W146 HydrophobicContact CE3-CE3 3.95Å; W132-W146 HydrophobicContact CE3-CZ3 4.06Å; W132-W146 HydrophobicContact CH2-CD2 4.31Å; W132-W146 AromaticContact CH2-CE3 3.16Å; W132-W146 HydrophobicContact CH2-CE3 3.16Å; W132-W146 AromaticContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CH2-CZ3 3.3Å; W132-W146 HydrophobicContact CZ2-CB 4.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CZ3 4.1Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 AromaticContact CZ3-CZ3 3.31Å; W132-W146 HydrophobicContact CZ3-CZ3 3.31Å; T142-W146 HydrophobicContact CG2-CD2 3.81Å; T142-W146 HydrophobicContact CG2-CE3 4.31Å; T142-W146 HydrophobicContact CG2-CG 4.11Å; T142-W146 HydrophobicContact CG2-CZ2 4.07Å; T142-W146 WeakPolarHBondContact O-CB 3.39Å; T142-W146 PolarHBondContact O-N 2.84Å; Q143-W146 PolarHBondContact O-N 3.47Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.26Å; W146-R150 PolarHBondContact O-N 3.49Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.35Å; W146-V151 HydrophobicContact CD2-CG1 4.08Å; W146-V151 HydrophobicContact CD2-CG2 4.45Å; W146-V151 HydrophobicContact CE3-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.27Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 3.42Å
147E98.6Very high98.3Very high88 Ų8870.5 Ų70.541%0.41137%0.368SS..Hα-helixtrans-66-47.9172.2-72.4172.617500110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.25Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.3Å; Q143-E147 PolarHBondContact NE2-OE1 3.04Å; Q143-E147 WeakPolarHBondContact O-CG 3.43Å; Q143-E147 PolarHBondContact O-N 3.03Å; E147-A149 PolarHBondContact O-N 3.33Å; E147-R150 PolarHBondContact O-N 2.98Å
148A98.5Very high98.3Very high90 Ų9068 Ų6874%0.74435%0.346SS*.Hα-helixtrans-59.7-36176.400000112.7L144L144-A148 WeakPolarHBondContact O-CB 3.21Å; L144-A148 PolarHBondContact O-N 2.83Å; L144-A148 VanDerWaalsContact O-N 3.08Å
149A98.3Very high98.4Very high55 Ų5567.9 Ų67.946%0.45535%0.345SS..THydrogen-bonded Turntrans-89.94.4177.800000114.2K145 W146 E147 V151 Q154K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.03Å; K145-A149 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.26Å; E147-A149 PolarHBondContact O-N 3.33Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 2.99Å; A149-Q154 PolarHBondContact O-NE2 3.43Å
150R98.3Very high98.4Very high154 Ų15472.2 Ų72.258%0.58137%0.365SS*.THydrogen-bonded Turntrans51.141.1-179.3-60176.1172-133.87.6113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.49Å; E147-R150 PolarHBondContact O-N 2.98Å; R150-A152 PolarHBondContact O-N 2.91Å; R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 3.83Å; R150-E153 IonicContact NE-OE1 3.59Å; R150-E153 IonicContact NH1-OE1 3.71Å; R150-E153 PolarHBondContact NH1-OE1 3.48Å; R150-E153 IonicContact NH1-OE2 3.55Å; R150-E153 PolarHBondContact O-N 3.27Å
151V98.6Very high98.4Very high26 Ų2668.8 Ų68.816%0.15836%0.355CS..Hα-helixtrans-62.3-32.4-177.5174.90000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.28Å; W132-V151 HydrophobicContact CZ2-CB 4.26Å; W132-V151 HydrophobicContact CZ2-CG1 4.13Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.35Å; W146-V151 HydrophobicContact CD2-CG1 4.08Å; W146-V151 HydrophobicContact CD2-CG2 4.45Å; W146-V151 HydrophobicContact CE3-CG1 4.27Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.27Å; W146-V151 HydrophobicContact CG-CG2 3.84Å; W146-V151 PolarHBondContact O-N 3.42Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 2.99Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 3.49Å; V151-Q154 PolarHBondContact O-N 3.34Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 WeakPolarHBondContact O-CG 3.25Å; V151-L155 PolarHBondContact O-N 3.14Å
152A98.6Very high98.4Very high8 Ų868.9 Ų68.97%0.06635%0.354CS..Hα-helixtrans-61.2-39.5177.500000112.1L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 4.02Å; W132-A152 HydrophobicContact CZ2-CB 4.02Å; R150-A152 PolarHBondContact O-N 2.91Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.27Å; A152-L155 PolarHBondContact O-N 3.27Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.91Å
153E98.4Very high98.4Very high109 Ų10968 Ų6851%0.50935%0.349SS..Hα-helixtrans-62.7-40.7177.5-63177-160.500111.5R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 3.83Å; R150-E153 IonicContact NE-OE1 3.59Å; R150-E153 IonicContact NH1-OE1 3.71Å; R150-E153 PolarHBondContact NH1-OE1 3.48Å; R150-E153 IonicContact NH1-OE2 3.55Å; R150-E153 PolarHBondContact O-N 3.27Å; V151-E153 VanDerWaalsContact C-N 3.32Å; V151-E153 PolarHBondContact O-N 3.49Å; E153-R156 PolarHBondContact O-N 3.18Å; E153-A157 WeakPolarHBondContact O-CB 3.33Å; E153-A157 PolarHBondContact O-N 3.21Å
154Q98.2Very high98.4Very high128 Ų12866.6 Ų66.660%0.59834%0.343SS*.Hα-helixtrans-66.7-43.5177.8-61.2175.343.500111.8A149 V151 A152 A157 Y158A149-Q154 PolarHBondContact O-NE2 3.43Å; V151-Q154 PolarHBondContact O-N 3.34Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.27Å; Q154-A157 PolarHBondContact O-N 3.11Å; Q154-Y158 PolarHBondContact O-N 3.06Å
155L98.5Very high98.4Very high22 Ų2267.1 Ų67.112%0.11534%0.342CS..Hα-helixtrans-66.5-41.2177-69.8173.3000111.5N113 L125 W132 V151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.15Å; N113-L155 VanDerWaalsContact ND2-CD1 3.33Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.41Å; L125-L155 HydrophobicContact CD2-CB 4.15Å; L125-L155 HydrophobicContact CD2-CD1 4.28Å; W132-L155 HydrophobicContact CH2-CD1 3.44Å; W132-L155 VanDerWaalsContact CH2-CD1 3.44Å; W132-L155 HydrophobicContact CZ2-CD1 4.21Å; W132-L155 HydrophobicContact CZ3-CD1 4.31Å; V151-L155 HydrophobicContact CG1-CD1 4.05Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 WeakPolarHBondContact O-CG 3.25Å; V151-L155 PolarHBondContact O-N 3.14Å; A152-L155 PolarHBondContact O-N 3.27Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.43Å; L155-Y158 PolarHBondContact O-N 3.46Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.37Å; L155-L159 PolarHBondContact O-N 2.85Å
156R98.6Very high98.4Very high109 Ų10964.2 Ų64.241%0.41133%0.328SS..Hα-helixtrans-58.5-47.1174.9-179.4179.9174.5166.99.9111.1L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.12Å; L129-R156 HydrophobicContact CB-CG 4.03Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.91Å; E153-R156 PolarHBondContact O-N 3.18Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.83Å; R156-L159 PolarHBondContact O-N 3.5Å; R156-L159 VanDerWaalsContact O-N 3.15Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 WeakPolarHBondContact CG-OE2 3.49Å; R156-E160 IonicContact CZ-OE1 3.8Å; R156-E160 IonicContact CZ-OE2 3.62Å; R156-E160 VanDerWaalsContact NE-CD 3.25Å; R156-E160 IonicContact NE-OE1 2.96Å; R156-E160 PolarHBondContact NE-OE1 2.82Å; R156-E160 IonicContact NE-OE2 3.63Å; R156-E160 PolarHBondContact NE-OE2 2.98Å; R156-E160 IonicContact NH2-OE1 2.99Å; R156-E160 PolarHBondContact NH2-OE1 2.6Å; R156-E160 IonicContact NH2-OE2 2.72Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.41Å
157A98.6Very high98.4Very high65 Ų6561.3 Ų61.354%0.53732%0.317SS..Hα-helixtrans-57.8-41.5177.500000112.4E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.33Å; E153-A157 PolarHBondContact O-N 3.21Å; Q154-A157 PolarHBondContact O-N 3.11Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.43Å; A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.07Å
158Y98.4Very high98.4Very high53 Ų5363.1 Ų63.121%0.20832%0.32CS..Hα-helixtrans-65.9-46.8173.7170.4-97.2000112.5Y98 Q154 L155 R156 G161 E162 C163Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.77Å; Y98-Y158 HydrophobicContact CE2-CE1 3.77Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å; Q154-Y158 PolarHBondContact O-N 3.06Å; L155-Y158 PolarHBondContact O-N 3.46Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.83Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.44Å; Y158-E162 HydrophobicContact CD2-CB 3.88Å; Y158-E162 HydrophobicContact CE2-CB 4.04Å; Y158-E162 PolarHBondContact O-N 3.34Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 3.45Å
159L98.7Very high98.3Very high2 Ų264.3 Ų64.31%0.0131%0.305CS..Hα-helixtrans-69.4-35.5-174.4-71168.5000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.44Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.37Å; L155-L159 PolarHBondContact O-N 2.85Å; R156-L159 PolarHBondContact O-N 3.5Å; R156-L159 VanDerWaalsContact O-N 3.15Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å
160E98.3Very high98.3Very high91 Ų9161.8 Ų61.843%0.42528%0.284SS..Hα-helixtrans-83.6-22.3176.2-69.1178.5159.100113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.36Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 WeakPolarHBondContact CG-OE2 3.49Å; R156-E160 IonicContact CZ-OE1 3.8Å; R156-E160 IonicContact CZ-OE2 3.62Å; R156-E160 VanDerWaalsContact NE-CD 3.25Å; R156-E160 IonicContact NE-OE1 2.96Å; R156-E160 PolarHBondContact NE-OE1 2.82Å; R156-E160 IonicContact NE-OE2 3.63Å; R156-E160 PolarHBondContact NE-OE2 2.98Å; R156-E160 IonicContact NH2-OE1 2.99Å; R156-E160 PolarHBondContact NH2-OE1 2.6Å; R156-E160 IonicContact NH2-OE2 2.72Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.41Å
161G98.3Very high98.2Very high21 Ų2155.1 Ų55.122%0.21626%0.259CS..THydrogen-bonded Turntrans-108.4-101-177.800000113A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.07Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.44Å; G161-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact O-N 3.08Å; G161-V164 PolarHBondContact O-N 3.39Å; G161-E165 PolarHBondContact O-N 3.12Å; G161-E165 VanDerWaalsContact O-N 3.07Å
162E98Very high98.1Very high74 Ų7459.6 Ų59.635%0.34628%0.279SS..Hα-helixtrans-51.4-39.1-170.5-71.1-166.8156.900113.1R61 Y158 V164 E165 W166R61-E162 IonicContact CZ-OE1 3.71Å; R61-E162 IonicContact NH1-OE1 3.46Å; R61-E162 IonicContact NH2-OE1 3.39Å; R61-E162 PolarHBondContact NH2-OE1 3.02Å; R61-E162 IonicContact NH2-OE2 3.7Å; R61-E162 PolarHBondContact NH2-OE2 3.03Å; Y158-E162 HydrophobicContact CD2-CB 3.88Å; Y158-E162 HydrophobicContact CE2-CB 4.04Å; Y158-E162 PolarHBondContact O-N 3.34Å; E162-V164 PolarHBondContact O-N 3.3Å; E162-E165 PolarHBondContact O-N 3.36Å; E162-W166 WeakPolarHBondContact O-CB 3.39Å; E162-W166 PolarHBondContact O-N 2.74Å
163C98.5Very high98Very high0 Ų060.9 Ų60.90%028%0.284CS..Hα-helixtrans-60.4-46.3179.2-169.10000112M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.38Å; C100-C163 HydrophobicContact CB-CB 3.96Å; C100-C163 WeakPolarHBondContact CB-SG 3.36Å; C100-C163 PolarHBondContact N-SG 3.42Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 2.98Å; C100-C163 VanDerWaalsContact SG-O 3.39Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.42Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 3.45Å; G161-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact O-N 3.08Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.28Å
164V98.5Very high97.8Very high8 Ų855.8 Ų55.85%0.04826%0.261CS..Hα-helixtrans-66.6-43.3179.4175.60000110.5L102 L108 L159 G161 E162 R168L102-V164 HydrophobicContact CD1-CG1 4.49Å; L102-V164 HydrophobicContact CD2-CB 4.23Å; L102-V164 HydrophobicContact CD2-CG1 3.82Å; L102-V164 HydrophobicContact CD2-CG2 3.88Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 4.11Å; L159-V164 WeakPolarHBondContact O-CG2 3.27Å; G161-V164 PolarHBondContact O-N 3.39Å; E162-V164 PolarHBondContact O-N 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 2.85Å
165E98.4Very high97.6Very high127 Ų12754.7 Ų54.759%0.59325%0.254SS*.Hα-helixtrans-62.2-48.7179.9-68.8178.1174.200111.8G161 E162 R168 R169G161-E165 PolarHBondContact O-N 3.12Å; G161-E165 VanDerWaalsContact O-N 3.07Å; E162-E165 PolarHBondContact O-N 3.36Å; E165-R168 PolarHBondContact O-N 2.81Å; E165-R169 PolarHBondContact O-N 3.05Å
166W98.3Very high97.2Very high58 Ų5861.1 Ų61.122%0.2228%0.284CS..Hα-helixtrans-66.6-41.6178.9-82.1111.1000112.5M4 Y58 E162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.39Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.09Å; Y58-W166 AromaticContact CD2-CZ3 3.92Å; Y58-W166 HydrophobicContact CD2-CZ3 3.92Å; Y58-W166 HydrophobicContact CE2-CE3 4.38Å; Y58-W166 AromaticContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CH2 3.85Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; E162-W166 WeakPolarHBondContact O-CB 3.39Å; E162-W166 PolarHBondContact O-N 2.74Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.14Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-Y170 HydrophobicContact CB-CD2 4.49Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-OH 3.24Å; W166-Y170 AromaticContact CZ3-CE1 3.78Å; W166-Y170 HydrophobicContact CZ3-CE1 3.78Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 PolarHBondContact O-N 3.13Å
167L98.5Very high96.8Very high0 Ų059.7 Ų59.70%029%0.288CS..Hα-helixtrans-60.5-43.3176.517650.2000111.3H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.41Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.8Å; L102-L167 HydrophobicContact CD2-CD2 4.49Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.3Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 3.28Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 3.05Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 2.92Å
168R97.6Very high96.3Very high125 Ų12557.4 Ų57.447%0.47227%0.266SS..Hα-helixtrans-60.9-43.6174.4-72.4173-178.7169.7-0.3112.3L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.99Å; G106-R168 VanDerWaalsContact O-CZ 3.32Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 VanDerWaalsContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 3.02Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 2.85Å; E165-R168 PolarHBondContact O-N 2.81Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.14Å; R168-L171 PolarHBondContact O-N 3.02Å; R168-E172 PolarHBondContact O-N 2.88Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R97.5Very high95.7Very high116 Ų11659 Ų5944%0.43828%0.275SS..Hα-helixtrans-60.7-47176.4179.2175.8173.197.3-4.2111.6E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.38Å; E54-R169 IonicContact OE1-NE 3.95Å; E54-R169 PolarHBondContact OE1-NE 3.2Å; E54-R169 IonicContact OE1-NH2 4Å; E54-R169 PolarHBondContact OE1-NH2 2.91Å; E54-R169 IonicContact OE2-CZ 3.9Å; E54-R169 IonicContact OE2-NE 3.61Å; E54-R169 PolarHBondContact OE2-NE 2.77Å; E54-R169 IonicContact OE2-NH2 2.92Å; E54-R169 PolarHBondContact OE2-NH2 3.14Å; E165-R169 PolarHBondContact O-N 3.05Å; W166-R169 PolarHBondContact O-N 2.92Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.22Å; R169-E172 PolarHBondContact O-N 3.23Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-OD1 3.25Å; R169-N173 VanDerWaalsContact O-OD1 3.12Å
170Y97.6Very high94.6Very high2 Ų267.8 Ų67.81%0.00831%0.308CS..Hα-helixtrans-65.7-36.6179.3-61-29.7000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.77Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.87Å; V27-Y170 HydrophobicContact CG2-CG 4.36Å; F32-Y170 HydrophobicContact CE2-CD2 4.24Å; F32-Y170 AromaticContact CE2-CE2 3.69Å; F32-Y170 HydrophobicContact CE2-CE2 3.69Å; F32-Y170 AromaticContact CE2-CZ 3.89Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.49Å; W50-Y170 AromaticContact CZ3-CG 3.72Å; W50-Y170 HydrophobicContact CZ3-CG 3.72Å; I51-Y170 HydrophobicContact CD1-CD1 3.73Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.28Å; Y58-Y170 PolarHBondContact OH-OH 2.85Å; W166-Y170 HydrophobicContact CB-CD2 4.49Å; W166-Y170 HydrophobicContact CB-CE2 3.93Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.28Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.29Å; W166-Y170 AromaticContact CE3-CZ 3.4Å; W166-Y170 VanDerWaalsContact CE3-OH 3.24Å; W166-Y170 AromaticContact CZ3-CE1 3.78Å; W166-Y170 HydrophobicContact CZ3-CE1 3.78Å; W166-Y170 VanDerWaalsContact O-CD2 3.23Å; W166-Y170 WeakPolarHBondContact O-CD2 3.49Å; W166-Y170 PolarHBondContact O-N 3.13Å; L167-Y170 PolarHBondContact O-N 3.05Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.99Å; Y170-N173 PolarHBondContact O-N 3.03Å; Y170-G174 PolarHBondContact O-N 3.13Å
171L97.1Very high92.4Very high13 Ų1371.7 Ų71.77%0.06836%0.356CS..Hα-helixtrans-64.5-34.8174-73.5168.9000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.64Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.46Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 2.92Å; R168-L171 PolarHBondContact O-N 3.02Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.22Å; L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.43Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; L171-Q179 PolarHBondContact O-NE2 3.05Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å
172E96.3Very high92.2Very high120 Ų12074.3 Ų74.356%0.56136%0.363SS*.Hα-helixtrans-73.1-47.6174.1-171.859.3-154.900111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.88Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 3.23Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.99Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.47Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.44Å
173N95.4Very high91.9Very high35 Ų3574.3 Ų74.319%0.18736%0.364CS..Hα-helixtrans-57.4-43177.1-64.3-3.3000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.44Å; Q53-N173 PolarHBondContact NE2-ND2 3.41Å; Q53-N173 PolarHBondContact NE2-OD1 3.27Å; E54-N173 PolarHBondContact OE1-ND2 3.18Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-OD1 3.25Å; R169-N173 VanDerWaalsContact O-OD1 3.12Å; Y170-N173 PolarHBondContact O-N 3.03Å
174G95.1Very high91.5Very high2 Ų278.4 Ų78.42%0.02138%0.384CS..THydrogen-bonded Turntrans-97.713.5-176.100000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.13Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.47Å; G174-E176 PolarHBondContact O-N 3.03Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 2.82Å; G174-T177 PolarHBondContact O-OG1 3.4Å; G174-L178 PolarHBondContact O-N 3.08Å
175K93.7Very high91.1Very high105 Ų10582.5 Ų82.546%0.45740%0.404SS..Hα-helixtrans-49.8-42.5-170.4-175.1177.6-172.8172.10113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.42Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.43Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.36Å; E172-K175 PolarHBondContact O-N 3.44Å; K175-T177 PolarHBondContact O-N 3.27Å; K175-Q179 PolarHBondContact O-N 2.83Å
176E89.9Confident90.6Very high158 Ų15879.8 Ų79.874%0.73839%0.392SS*.Hα-helixtrans-64.4-19.1179.5-65.8-170.3172.100113.9G174 R180G174-E176 PolarHBondContact O-N 3.03Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.38Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 PolarHBondContact O-NE 3.28Å; E176-R180 PolarHBondContact O-NH2 2.99Å
177T89.3Confident90.1Very high79 Ų7981.2 Ų81.249%0.48540%0.404SS..Hα-helixtrans-114.2-39.8-177.155.70000113G174 K175G174-T177 PolarHBondContact O-N 2.82Å; G174-T177 PolarHBondContact O-OG1 3.4Å; K175-T177 PolarHBondContact O-N 3.27Å
178L89.1Confident89.5Confident17 Ų1787 Ų879%0.08943%0.433CS..Hα-helixtrans-85.3-20.7-173.8-62.2173.2000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.38Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.33Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CD1 3.93Å; W50-L178 HydrophobicContact CZ2-CD2 4.37Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.32Å; G174-L178 PolarHBondContact O-N 3.08Å
179Q84.9Confident88.9Confident85 Ų8584.1 Ų84.140%0.39743%0.43SS..THydrogen-bonded Turntrans-11522.7-177.7-57.9-179.42200112.5L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.05Å; L171-Q179 VanDerWaalsContact O-NE2 3.14Å; K175-Q179 PolarHBondContact O-N 2.83Å; Q179-A181 PolarHBondContact O-N 2.96Å
180R76.1Confident88.2Confident188 Ų18881.4 Ų81.471%0.70943%0.429SS*.  trans-71.2122.2170-70.2-169.5179.8176.97.6108.8E176E176-R180 WeakPolarHBondContact O-CD 3.38Å; E176-R180 VanDerWaalsContact O-CG 3.26Å; E176-R180 WeakPolarHBondContact O-CG 3.31Å; E176-R180 PolarHBondContact O-NE 3.28Å; E176-R180 PolarHBondContact O-NH2 2.99Å
181A53.6Low87.3Confident173 Ų17388.6 Ų88.6100%1.4347%0.467SS*.  trans-70.20170.500000111.4Q179Q179-A181 PolarHBondContact O-N 2.96Å

Retrieved 181 of 181 residues in 304.8 ms (Link to these results)

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