A0A023T5W2_HUMAN Loading...

MHC class I antigen

AlphaFold DB (G8HT91), UniProt , Accession A0A023T5W2, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.5Very high98.3Very high96 Ų9636.3 Ų36.367%0.67119%0.194SC*.  0149.90-54.50000107.7V102S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å
2H98Very high98.2Very high47 Ų4734.8 Ų34.822%0.21819%0.188CC..EExtended strand (participates in β ladder)trans-138.3162.4-178.9-66.9-77.6000110.2D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 3.3Å; H2-D28 IonicContact CG-OD2 3.52Å; H2-D28 IonicContact ND1-OD1 3.36Å; H2-D28 IonicContact ND1-OD2 3.12Å; H2-D28 PolarHBondContact ND1-OD2 2.82Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.17Å; H2-V102 HydrophobicContact CB-CG2 4.08Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.09Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å
3S98.6Very high98Very high27 Ų2737.2 Ų37.219%0.18919%0.193CC..EExtended strand (participates in β ladder)trans-135.7150.5177.963.20000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.39Å; S3-C100 CarbonylContact C-O 3.57Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å
4M98.8Very high97.5Very high1 Ų138.4 Ų38.41%0.00520%0.204CC..EExtended strand (participates in β ladder)trans-123.3126.7165.8-173.4171.260.800108.4Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.25Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.5Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.8Å; M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 WeakPolarHBondContact CE-O 3.42Å; M4-C163 VanDerWaalsContact CE-SG 3.53Å; M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.45Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.64Å
5R98.8Very high97.1Very high53 Ų5341.8 Ų41.820%0.225%0.252CS..EExtended strand (participates in β ladder)trans-132134.4-178.2-59.8-62.9-176.890.66.9111F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.97Å; R5-G25 CarbonylContact O-C 3.42Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; R5-Y26 PolarHBondContact N-O 3.27Å; R5-Y26 PolarHBondContact O-N 3.5Å; R5-M97 VanDerWaalsContact NH1-CE 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.63Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; R5-D101 IonicContact CZ-OD1 3.68Å; R5-D101 IonicContact NE-OD1 2.76Å; R5-D101 PolarHBondContact NE-OD1 3.06Å; R5-D101 IonicContact NH2-OD1 3.34Å; R5-D101 PolarHBondContact NH2-OD1 2.74Å; R5-D101 IonicContact NH2-OD2 3.4Å; R5-D101 PolarHBondContact NH2-OD2 2.7Å; R5-H112 PolarHBondContact NH2-CD2 3.27Å; R5-H112 PolarHBondContact NH2-CE1 2.84Å; R5-H112 PolarHBondContact NH2-NE2 2.94Å
6Y98.9Very high96.7Very high8 Ų853.1 Ų53.13%0.03129%0.289CS..EExtended strand (participates in β ladder)trans-110137.9167.5-74.6-88.6000109.9M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.25Å; M4-Y6 HydrophobicContact SD-CE2 4.09Å; Y6-Y8 HydrophobicContact CD1-CE1 4.32Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.49Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; Y6-V33 HydrophobicContact CE1-CG2 3.94Å; Y6-M97 WeakPolarHBondContact O-CA 3.11Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.29Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.73Å; Y6-Y98 PolarHBondContact N-O 2.81Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.9Very high96.4Very high83 Ų8353.5 Ų53.536%0.36431%0.308SS..EExtended strand (participates in β ladder)trans-121.9117.9176.4-57.9-96.4000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.61Å; R5-F7 HydrophobicContact CB-CZ 3.97Å; F7-A23 WeakPolarHBondContact O-CA 3.46Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 3.24Å; F7-V24 PolarHBondContact O-N 2.82Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-R96 WeakPolarHBondContact CA-O 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.91Å
8Y98.8Very high96.3Very high5 Ų555.4 Ų55.42%0.0231%0.314CS..EExtended strand (participates in β ladder)trans-105.8139.4175.6-64.2-3.8000109Y6 F21 I22 A23 N69 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.32Å; Y8-F21 HydrophobicContact CD1-CZ 4.21Å; Y8-F21 HydrophobicContact CD2-CE2 4.14Å; Y8-F21 AromaticContact CD2-CZ 3.78Å; Y8-F21 HydrophobicContact CD2-CZ 3.78Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.21Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.49Å; Y8-A23 VanDerWaalsContact CE1-CB 3.49Å; Y8-A23 HydrophobicContact CG-CB 4.4Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.32Å; Y8-N69 PolarHBondContact OH-ND2 3.25Å; Y8-Y73 AromaticContact CD2-CE2 3.89Å; Y8-Y73 HydrophobicContact CD2-CE2 3.89Å; Y8-Y73 AromaticContact CD2-CZ 3.83Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.33Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.24Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 3.17Å; Y8-Y98 HydrophobicContact CD1-CE1 4.4Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.74Å; Y8-Y98 HydrophobicContact CE2-CE1 3.74Å; Y8-Y98 AromaticContact CZ-CE1 3.55Å; Y8-Y98 AromaticContact CZ-CZ 3.91Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å
9T98.8Very high96.3Very high31 Ų3153.5 Ų53.519%0.1930%0.304CS..EExtended strand (participates in β ladder)trans-138.5120.8175.6-63.10000108.9M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CE 4.43Å; T9-M11 HydrophobicContact CG2-CG 3.99Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 3.11Å; T9-I22 PolarHBondContact O-N 2.94Å; T9-T93 HydrophobicContact CG2-CG2 3.89Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å
10A98.7Very high96.4Very high2 Ų253.9 Ų53.92%0.01730%0.3CS..EExtended strand (participates in β ladder)trans-114.4126.6172.800000109.6R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; A10-Y73 HydrophobicContact CB-CD1 3.64Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-L77 HydrophobicContact CB-CG 4.49Å; A10-T93 CarbonylContact O-C 3.59Å; A10-T93 WeakPolarHBondContact O-CA 3.39Å; A10-L94 PolarHBondContact N-O 3.31Å; A10-L94 PolarHBondContact O-N 3.13Å
11M98.4Very high96.5Very high46 Ų4651.4 Ų51.423%0.22729%0.287CS..EExtended strand (participates in β ladder)trans-121.7115.7-178-63.1166-73.400109.3T9 P19 R20 I22 H92 T93T9-M11 HydrophobicContact CG2-CE 4.43Å; T9-M11 HydrophobicContact CG2-CG 3.99Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.21Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; M11-R20 HydrophobicContact CE-CB 4.26Å; M11-R20 HydrophobicContact CE-CG 4.28Å; M11-R20 PolarHBondContact N-O 2.73Å; M11-R20 PolarHBondContact O-N 3.07Å; M11-I22 HydrophobicContact CE-CD1 3.98Å; M11-H92 CarbonylContact C-O 3.55Å; M11-H92 WeakPolarHBondContact CA-O 3.17Å; M11-T93 HydrophobicContact CG-CG2 3.95Å
12S97.6Very high96.7Very high18 Ų1848.1 Ų48.113%0.12626%0.261CS..  trans-69.2149.8170.472.30000110.3S91 H92S12-S91 PolarHBondContact O-OG 3.09Å; S12-H92 PolarHBondContact N-O 2.9Å; S12-H92 PolarHBondContact OG-N 3.15Å; S12-H92 PolarHBondContact OG-O 3.19Å
13R95.2Very high96.7Very high66 Ų6645.9 Ų45.925%0.24925%0.251CS..  trans-143.272.4-175.4-59.1173.1176.5-176.7-10.3110.7G15 R16 D38R13-G15 PolarHBondContact O-N 3.03Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.4Å; R13-D38 IonicContact CZ-OD2 3.97Å; R13-D38 IonicContact NH1-OD1 2.74Å; R13-D38 IonicContact NH1-OD2 3.06Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD2 2.86Å
14P91.1Very high96.8Very high54 Ų5445.6 Ų45.635%0.35125%0.248SC..THydrogen-bonded Turntrans-50.4130.6-177-26.234.7000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.28Å; P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 VanDerWaalsContact CG-O 3.3Å; P14-E88 WeakPolarHBondContact CG-O 3.4Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å
15G91Very high96.8Very high90 Ų9045.6 Ų45.693%0.92825%0.248SC*.THydrogen-bonded Turntrans74.51.6-178.200000116R13R13-G15 PolarHBondContact O-N 3.03Å
16R91.6Very high96.8Very high222 Ų22246.3 Ų46.384%0.83825%0.251SS*.SBendtrans-124.923.3179.6-58.4-174.1179.7-175.70.2113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 3.4Å; P14-R16 PolarHBondContact O-N 3.28Å
17G90.9Very high96.7Very high60 Ų6045.9 Ų45.962%0.61925%0.25SC*.  trans98-158.4178.300000113.7
18E94.3Very high96.7Very high88 Ų8843.8 Ų43.841%0.41124%0.242SC..SBendtrans-74.1159.6-178.2-68.8-74.7-168.300112.1R20 R74 R78E18-R20 PolarHBondContact O-N 2.86Å; E18-R74 VanDerWaalsContact CG-NH2 3.31Å; E18-R74 IonicContact OE1-CZ 2.99Å; E18-R74 IonicContact OE1-NH1 2.71Å; E18-R74 PolarHBondContact OE1-NH1 3.32Å; E18-R74 IonicContact OE1-NH2 3.22Å; E18-R74 WeakPolarHBondContact OE2-CD 3.24Å; E18-R74 IonicContact OE2-CZ 3.56Å; E18-R74 VanDerWaalsContact OE2-CZ 3.24Å; E18-R74 IonicContact OE2-NE 3.96Å; E18-R74 PolarHBondContact OE2-NE 2.78Å; E18-R74 VanDerWaalsContact OE2-NE 3.13Å; E18-R74 IonicContact OE2-NH1 3.45Å; E18-R74 IonicContact OE2-NH2 3.13Å; E18-R78 IonicContact OE2-NH2 3.45Å
19P96.5Very high96.6Very high20 Ų2051 Ų5113%0.1328%0.281CS..PPolyproline II helixtrans-56.9135.9174.2-24.434.4000111.9M11 R74 L77M11-P19 CarbonylContact O-C 3.58Å; M11-P19 WeakPolarHBondContact O-CA 3.21Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.9Å
20R98.3Very high96.5Very high60 Ų6052.2 Ų52.223%0.22629%0.288CS..EExtended strand (participates in β ladder)trans-80.2134.8170.9179.2-173.2-167.5163.3-19109.7A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.34Å; M11-R20 HydrophobicContact CE-CB 4.26Å; M11-R20 HydrophobicContact CE-CG 4.28Å; M11-R20 PolarHBondContact N-O 2.73Å; M11-R20 PolarHBondContact O-N 3.07Å; E18-R20 PolarHBondContact O-N 2.86Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 2.65Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 2.78Å; R20-D36 IonicContact NE-OD2 3.88Å; R20-D36 IonicContact NH2-OD1 3.78Å; R20-D36 PolarHBondContact NH2-OD1 3.41Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 2.73Å; R20-S37 WeakPolarHBondContact CA-OG 3.31Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 WeakPolarHBondContact CG-OD1 3.35Å; R20-D38 IonicContact CZ-OD2 3.24Å; R20-D38 IonicContact NE-OD2 2.73Å; R20-D38 PolarHBondContact NE-OD2 3.11Å; R20-D38 IonicContact NH1-OD2 3.54Å; R20-D38 PolarHBondContact NH1-OD2 3.01Å; R20-D38 VanDerWaalsContact NH1-OD2 3.12Å
21F98.8Very high96.5Very high2 Ų254.7 Ų54.71%0.00930%0.299CS..EExtended strand (participates in β ladder)trans-113.7129.5173.9-178.6-100.7000110.5Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.21Å; Y8-F21 HydrophobicContact CD2-CE2 4.14Å; Y8-F21 AromaticContact CD2-CZ 3.78Å; Y8-F21 HydrophobicContact CD2-CZ 3.78Å; Y8-F21 HydrophobicContact CE2-CZ 4.23Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; A10-F21 HydrophobicContact CB-CD2 4.22Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.26Å; F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.3Å; F21-N69 HydrophobicContact CE1-CB 3.98Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.64Å; F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F21-Y73 HydrophobicContact CD2-CD1 4.46Å; F21-Y73 HydrophobicContact CD2-CD2 4.29Å; F21-Y73 HydrophobicContact CD2-CG 4.01Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 AromaticContact CE2-CD2 3.71Å; F21-Y73 HydrophobicContact CE2-CD2 3.71Å; F21-Y73 HydrophobicContact CE2-CE1 4.46Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 AromaticContact CE2-CG 3.8Å; F21-Y73 HydrophobicContact CE2-CG 3.8Å
22I98.8Very high96.5Very high28 Ų2852.5 Ų52.514%0.14429%0.289CS..EExtended strand (participates in β ladder)trans-123.4133.8173.5-62.4168.5000107.5Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.21Å; T9-I22 PolarHBondContact N-O 3.11Å; T9-I22 PolarHBondContact O-N 2.94Å; M11-I22 HydrophobicContact CE-CD1 3.98Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; I22-V24 HydrophobicContact CG2-CG1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.3Å
23A98.9Very high96.6Very high0 Ų051.6 Ų51.60%028%0.283CS..EExtended strand (participates in β ladder)trans-123.2135.9167.300000109.5F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.46Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.49Å; Y8-A23 VanDerWaalsContact CE1-CB 3.49Å; Y8-A23 HydrophobicContact CG-CB 4.4Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.17Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 WeakPolarHBondContact O-CA 3.07Å; A23-F35 HydrophobicContact CB-CB 4.25Å; A23-F35 PolarHBondContact N-O 3.33Å; A23-F35 VanDerWaalsContact N-O 3.1Å; A23-F35 PolarHBondContact O-N 3.48Å
24V98.9Very high96.7Very high21 Ų2151.7 Ų51.713%0.12728%0.283CS..EExtended strand (participates in β ladder)trans-131.8144.5172-63.20000109.6Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.79Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.46Å; F7-V24 PolarHBondContact N-O 3.24Å; F7-V24 PolarHBondContact O-N 2.82Å; I22-V24 HydrophobicContact CG2-CG1 4.19Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; V24-R34 HydrophobicContact CG1-CB 4.34Å; V24-R34 HydrophobicContact CG1-CG 4.06Å
25G98.8Very high97.1Very high0 Ų049.2 Ų49.20%027%0.267CS..EExtended strand (participates in β ladder)trans-119.3140.317700000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.42Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CA 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.24Å; G25-F32 PolarHBondContact O-N 3.07Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 VanDerWaalsContact N-O 3.15Å
26Y98.8Very high97.5Very high68 Ų6846 Ų4627%0.26723%0.228SC..EExtended strand (participates in β ladder)trans-125.2140.2177.7-76.6-100.3000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.37Å; R5-Y26 PolarHBondContact N-O 3.27Å; R5-Y26 PolarHBondContact O-N 3.5Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.35Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; V24-Y26 HydrophobicContact CB-CE2 4.24Å; V24-Y26 HydrophobicContact CG2-CD2 4.4Å; V24-Y26 HydrophobicContact CG2-CE2 3.86Å; Y26-T30 WeakPolarHBondContact CA-O 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.29Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 3.96Å
27V98.6Very high97.8Very high0 Ų036.8 Ų36.80%020%0.198CC..EExtended strand (participates in β ladder)trans-111.5118.9157.9175.50000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.53Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; M4-V27 HydrophobicContact CG-CG2 4.39Å; V27-D29 PolarHBondContact O-N 3.44Å; V27-T30 PolarHBondContact N-O 2.77Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 3.17Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.32Å
28D97.3Very high98.1Very high38 Ų3837.7 Ų37.720%0.20319%0.188CC..THydrogen-bonded Turntrans48.3-126.7-164.2-54.7-41000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 3.3Å; H2-D28 IonicContact CG-OD2 3.52Å; H2-D28 IonicContact ND1-OD1 3.36Å; H2-D28 IonicContact ND1-OD2 3.12Å; H2-D28 PolarHBondContact ND1-OD2 2.82Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.39Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D96.4Very high98.3Very high158 Ų15835.6 Ų35.685%0.84519%0.186SC*.THydrogen-bonded Turntrans-90.98.1178.5-60.4-52.7000113.4V27V27-D29 PolarHBondContact O-N 3.44Å
30T97.9Very high98.3Very high56 Ų5640.3 Ų40.334%0.34423%0.227SC..EExtended strand (participates in β ladder)trans-101113.5-176.8-580000111.6Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.2Å; V27-T30 PolarHBondContact N-O 2.77Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 3.17Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.2Å; T30-A48 HydrophobicContact CG2-CB 4.38Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å
31Q98.5Very high98.2Very high53 Ų5341.2 Ų41.225%0.24824%0.243CC..EExtended strand (participates in β ladder)trans-67.4124.7172-167.3-177.5-9.600110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.45Å; Y26-Q31 HydrophobicContact CD1-CB 4.06Å; Y26-Q31 HydrophobicContact CD2-CG 4.44Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.29Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 3.96Å; Q31-V33 PolarHBondContact NE2-O 3.29Å; Q31-V33 VanDerWaalsContact NE2-O 3.17Å; Q31-R47 HydrophobicContact CG-CB 4.26Å; Q31-R47 HydrophobicContact CG-CG 4.45Å; Q31-R47 CarbonylContact O-C 3.57Å
32F98.6Very high98.1Very high0 Ų043 Ų430%025%0.254CS..EExtended strand (participates in β ladder)trans-115.9-21.9-177.976-83000114.3M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.49Å; Y6-F32 AromaticContact CZ-CZ 3.82Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.24Å; G25-F32 PolarHBondContact O-N 3.07Å; V27-F32 HydrophobicContact CG2-CD1 3.93Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 3.2Å; F32-P46 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 2.93Å; F32-A48 HydrophobicContact CB-CB 4.15Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CH2 3.43Å; F32-W50 VanDerWaalsContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.23Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; F32-Y170 HydrophobicContact CE2-CD2 4.15Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.8Very high98.1Very high0 Ų049.6 Ų49.60%028%0.277CS..EExtended strand (participates in β ladder)trans-141.2155.3177.2-72.80000113.2Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.94Å; V24-V33 WeakPolarHBondContact CA-O 3.44Å; G25-V33 PolarHBondContact N-O 3.24Å; G25-V33 VanDerWaalsContact N-O 3.15Å; Q31-V33 PolarHBondContact NE2-O 3.29Å; Q31-V33 VanDerWaalsContact NE2-O 3.17Å; V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; V33-A45 WeakPolarHBondContact CA-O 3.46Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.8Very high98.1Very high68 Ų6849.8 Ų49.826%0.25728%0.278SS..EExtended strand (participates in β ladder)trans-147.2136.7172.5-178.5176.3175.398.55.1111.7A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 WeakPolarHBondContact O-CA 3.07Å; V24-R34 HydrophobicContact CG1-CB 4.34Å; V24-R34 HydrophobicContact CG1-CG 4.06Å; R34-D36 IonicContact CZ-OD2 2.73Å; R34-D36 IonicContact NE-OD2 3.69Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.39Å; R34-A45 PolarHBondContact N-O 3.14Å; R34-A45 PolarHBondContact O-N 3.06Å; R34-R47 HydrophobicContact CB-CG 3.95Å
35F98.9Very high98.1Very high2 Ų250 Ų501%0.00928%0.282CS..EExtended strand (participates in β ladder)trans-119.5144.3163.5178.3-87.4000109.9F21 I22 A23 P42 R43 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.88Å; F21-F35 HydrophobicContact CD1-CD1 3.88Å; F21-F35 AromaticContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 4.26Å; I22-F35 WeakPolarHBondContact CA-O 3.3Å; A23-F35 HydrophobicContact CB-CB 4.25Å; A23-F35 PolarHBondContact N-O 3.33Å; A23-F35 VanDerWaalsContact N-O 3.1Å; A23-F35 PolarHBondContact O-N 3.48Å; F35-P42 HydrophobicContact CE2-CB 3.84Å; F35-P42 HydrophobicContact CZ-CB 3.72Å; F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-M44 HydrophobicContact CB-CE 4.03Å; F35-M44 HydrophobicContact CB-SD 3.92Å; F35-S66 VanDerWaalsContact CG-CB 3.43Å; F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.28Å
36D98.8Very high98.1Very high22 Ų2252.2 Ų52.212%0.11830%0.296CS..EExtended strand (participates in β ladder)trans-142.2118.5175.9-159.1-33.7000110R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.73Å; R20-D36 IonicContact CZ-OD2 2.65Å; R20-D36 IonicContact NE-OD1 3.68Å; R20-D36 PolarHBondContact NE-OD1 2.78Å; R20-D36 IonicContact NE-OD2 3.88Å; R20-D36 IonicContact NH2-OD1 3.78Å; R20-D36 PolarHBondContact NH2-OD1 3.41Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 2.73Å; R34-D36 IonicContact CZ-OD2 2.73Å; R34-D36 IonicContact NE-OD2 3.69Å; R34-D36 IonicContact NH2-OD2 3.66Å; R34-D36 PolarHBondContact NH2-OD2 3.39Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 3.24Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.09Å
37S98.4Very high98Very high28 Ų2855.9 Ų55.920%0.19631%0.31CS..THydrogen-bonded Turntrans-67.3-21.5-178.3680000113.5R20 F21 A39R20-S37 WeakPolarHBondContact CA-OG 3.31Å; F21-S37 PolarHBondContact N-OG 3.35Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.3Å; S37-A39 VanDerWaalsContact C-N 3.3Å
38D97.5Very high98Very high79 Ų7956 Ų5642%0.42231%0.311SS..THydrogen-bonded Turntrans-84.2-4.8178.9-75.75.8000112.5R13 R20 D36R13-D38 IonicContact CZ-OD2 3.97Å; R13-D38 IonicContact NH1-OD1 2.74Å; R13-D38 IonicContact NH1-OD2 3.06Å; R13-D38 PolarHBondContact NH1-OD2 3.48Å; R13-D38 IonicContact NH2-OD2 2.86Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 WeakPolarHBondContact CG-OD1 3.35Å; R20-D38 IonicContact CZ-OD2 3.24Å; R20-D38 IonicContact NE-OD2 2.73Å; R20-D38 PolarHBondContact NE-OD2 3.11Å; R20-D38 IonicContact NH1-OD2 3.54Å; R20-D38 PolarHBondContact NH1-OD2 3.01Å; R20-D38 VanDerWaalsContact NH1-OD2 3.12Å; D36-D38 PolarHBondContact O-N 3.02Å; D36-D38 PolarHBondContact OD1-N 3.24Å
39A97.4Very high98Very high45 Ų4559.2 Ų59.237%0.37233%0.334SS..SBendtrans-64.6148.5177.700000111D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 3.09Å; S37-A39 VanDerWaalsContact C-N 3.3Å; A39-S41 PolarHBondContact O-N 3.39Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.18Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å
40A96.9Very high98Very high119 Ų11952.4 Ų52.498%0.98330%0.296SS*.SBendtrans-58.5-30.4177.500000113
41S96.8Very high98Very high79 Ų7949.7 Ų49.755%0.55228%0.28SS*.SBendtrans-133.689.2171-173.60000108.6A39 R43A39-S41 PolarHBondContact O-N 3.39Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 2.81Å; S41-R43 VanDerWaalsContact O-N 3.16Å
42P97.6Very high97.9Very high39 Ų3953.3 Ų53.325%0.25330%0.297SS..  trans-65.4113.5-176.7-2334.8000111.8F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.84Å; F35-P42 HydrophobicContact CZ-CB 3.72Å; A39-P42 WeakPolarHBondContact O-CD 3.18Å; A39-P42 VanDerWaalsContact O-CG 3.24Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å
43R98.3Very high97.7Very high166 Ų16658.9 Ų58.963%0.62632%0.322SS*.  trans-146.5154.7175.758.7-179.6154.1178.5-3.8110.8F35 S41 A45 T63F35-R43 VanDerWaalsContact CD2-C 3.49Å; S41-R43 PolarHBondContact O-N 2.81Å; S41-R43 VanDerWaalsContact O-N 3.16Å; R43-A45 PolarHBondContact O-N 3.24Å; R43-T63 HydrophobicContact CB-CG2 4.1Å
44M98.6Very high97.7Very high5 Ų559.4 Ų59.43%0.02533%0.325CS..  trans-67.3128.2168-170.462.480.900107.8V33 F35 W59 E62 T63 S66V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.22Å; V33-M44 HydrophobicContact CG1-SD 4.43Å; V33-M44 HydrophobicContact CG2-SD 4.11Å; F35-M44 HydrophobicContact CB-CE 4.03Å; F35-M44 HydrophobicContact CB-SD 3.92Å; M44-W59 HydrophobicContact CB-CE3 4.38Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.1Å; M44-E62 HydrophobicContact CB-CB 3.9Å; M44-E62 HydrophobicContact CE-CB 4.45Å; M44-E62 HydrophobicContact CG-CB 3.93Å; M44-T63 PolarHBondContact N-OG1 2.9Å; M44-S66 VanDerWaalsContact CE-OG 3.23Å; M44-S66 WeakPolarHBondContact CE-OG 3.32Å
45A98.3Very high97.6Very high24 Ų2457.6 Ų57.620%0.19833%0.327CS..EExtended strand (participates in β ladder)trans-124.5142.4-175.400000111.1V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.46Å; R34-A45 PolarHBondContact N-O 3.14Å; R34-A45 PolarHBondContact O-N 3.06Å; R43-A45 PolarHBondContact O-N 3.24Å
46P98.4Very high97.5Very high47 Ų4761.4 Ų61.431%0.30535%0.353SS..EExtended strand (participates in β ladder)trans-65.1149.3176.128.4-35.3000111.4F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.59Å; P46-I51 HydrophobicContact CB-CG2 3.55Å; P46-E52 HydrophobicContact CB-CG 3.86Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å
47R98.4Very high97.5Very high146 Ų14667.1 Ų67.155%0.55138%0.378SS*.  trans-132.2-1.5174.5-61.8-64.6169.2179.1-2.7113.5Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.26Å; Q31-R47 HydrophobicContact CG-CG 4.45Å; Q31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.93Å; R34-R47 HydrophobicContact CB-CG 3.95Å
48A97.2Very high97.5Very high3 Ų366.4 Ų66.43%0.02537%0.372CS..SBendtrans-136145.7172.600000110.1T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.38Å; F32-A48 HydrophobicContact CB-CB 4.15Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.92Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.27Å
49P96.9Very high97.5Very high104 Ų10464.6 Ų64.668%0.67536%0.359SS*.G310 helixtrans-59.8-37.8-176-25.834.6000113.8I51 E52P49-I51 PolarHBondContact O-N 2.91Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.09Å
50W96.5Very high97.6Very high15 Ų1567.9 Ų67.96%0.05737%0.37CS..G310 helixtrans-69.6-13.7-175.554.4-106.1000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.38Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.17Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.1Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CH2 3.43Å; F32-W50 VanDerWaalsContact CG-CH2 3.43Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.92Å; W50-Q53 WeakPolarHBondContact O-CG 3.27Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.69Å; W50-Y170 HydrophobicContact CZ3-CG 3.69Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.49Å; W50-L178 HydrophobicContact CD2-CD1 4.48Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å
51I97.7Very high97.7Very high0 Ų068.9 Ų68.90%035%0.348CS..G310 helixtrans-87.6-18.4174-164.871000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 3.94Å; F32-I51 HydrophobicContact CD2-CG1 3.99Å; F32-I51 HydrophobicContact CE2-CD1 4.23Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; P46-I51 HydrophobicContact CB-CG2 3.55Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.27Å; P49-I51 PolarHBondContact O-N 2.91Å; I51-Q53 PolarHBondContact O-N 2.9Å; 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 3.38Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.99Å; I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.68Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 4.01Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å
52E96.4Very high97.7Very high129 Ų12966.1 Ų66.160%0.60333%0.327SS*.THydrogen-bonded Turntrans-64.8-20.4-177.3-63.1-177-173.300113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.86Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P49-E52 WeakPolarHBondContact O-CB 3.37Å; P49-E52 PolarHBondContact O-N 2.91Å; P49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 2.78Å
53Q95.8Very high97.8Very high116 Ų11665 Ų6554%0.54232%0.319SS..THydrogen-bonded Turntrans-72.4-12.5174.970.3-175.450.900114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.27Å; I51-Q53 PolarHBondContact O-N 2.9Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 2.86Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å
54E97.6Very high97.8Very high11 Ų1162.3 Ų62.35%0.05131%0.314CS..SBendtrans-66.4138.7174.8-65.4-61.1162.600111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.22Å; I51-E54 WeakPolarHBondContact O-CB 3.38Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.99Å; E52-E54 PolarHBondContact O-N 2.78Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; E54-W59 HydrophobicContact CB-CZ2 4.48Å; E54-W59 PolarHBondContact O-NE1 3.15Å; E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.78Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 3.11Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.65Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 PolarHBondContact OE2-NE 3.21Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 2.7Å; E54-N173 PolarHBondContact OE1-ND2 3.21Å; E54-N173 VanDerWaalsContact OE1-ND2 3.09Å
55G97.4Very high97.8Very high30 Ų3064.9 Ų64.931%0.30933%0.327SS..  trans-69.3166.7-175.800000114.1E57 Y58 W59G55-E57 PolarHBondContact O-N 3.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 3.31Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 2.84Å
56P97.8Very high97.8Very high83 Ų8363.8 Ų63.854%0.53932%0.318SS..Hα-helixtrans-57.2-33.4-179.823.3-32.5000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 2.82Å; P56-W59 VanDerWaalsContact O-N 3.17Å; P56-D60 WeakPolarHBondContact O-CB 3.47Å; P56-D60 PolarHBondContact O-N 2.89Å
57E98.1Very high97.8Very high141 Ų14166 Ų6666%0.65932%0.323SS*.Hα-helixtrans-62.7-34.4179.1-60.678.8-173.200112.5G55 R61G55-E57 PolarHBondContact O-N 3.19Å; E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.4Å; E57-R61 VanDerWaalsContact O-N 3.09Å
58Y98.1Very high97.8Very high14 Ų1462.6 Ų62.66%0.05532%0.318CS..Hα-helixtrans-64.7-50.3174170.4-95.9000110.3I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.21Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.55Å; E54-Y58 HydrophobicContact CB-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CE1 4.24Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; G55-Y58 WeakPolarHBondContact O-CB 3.49Å; G55-Y58 PolarHBondContact O-N 3.31Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-D60 PolarHBondContact O-N 2.92Å; Y58-R61 PolarHBondContact O-N 3.46Å; Y58-E62 HydrophobicContact CD1-CG 4.48Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.1Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 WeakPolarHBondContact O-CG 3.47Å; Y58-E62 PolarHBondContact O-N 3.08Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.13Å; Y58-W166 AromaticContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CE2-CE3 4.48Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CZ3 3.97Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.4Å
59W98.5Very high97.8Very high40 Ų4063.8 Ų63.815%0.15232%0.324CS..Hα-helixtrans-64.8-39.2-177.8-64.1113.2000113V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; M44-W59 HydrophobicContact CB-CE3 4.38Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.68Å; I51-W59 HydrophobicContact CG1-CZ2 3.99Å; I51-W59 HydrophobicContact CG2-CH2 4.01Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; E54-W59 HydrophobicContact CB-CZ2 4.48Å; E54-W59 PolarHBondContact O-NE1 3.15Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 2.84Å; P56-W59 PolarHBondContact O-N 2.82Å; P56-W59 VanDerWaalsContact O-N 3.17Å; W59-T63 WeakPolarHBondContact O-CB 3.3Å; W59-T63 PolarHBondContact O-N 2.76Å; W59-T63 PolarHBondContact O-OG1 2.96Å
60D98.5Very high97.9Very high114 Ų11459.6 Ų59.661%0.6130%0.297SS*.Hα-helixtrans-65.4-44.8176.1-75.9-18.7000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.47Å; P56-D60 PolarHBondContact O-N 2.89Å; Y58-D60 PolarHBondContact O-N 2.92Å; D60-T63 PolarHBondContact O-N 3.36Å; D60-Q64 WeakPolarHBondContact O-CB 3.14Å; D60-Q64 PolarHBondContact O-N 3.12Å
61R98.3Very high98Very high140 Ų14063 Ų6353%0.52831%0.313SS..Hα-helixtrans-61.4-50.9176.7-178.8-179.7177176-0.3111.8E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.24Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 3.4Å; E57-R61 VanDerWaalsContact O-N 3.09Å; Y58-R61 PolarHBondContact O-N 3.46Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.3Å; R61-Q64 PolarHBondContact O-N 2.69Å; R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 3.23Å
62E98.4Very high98Very high22 Ų2266 Ų6610%0.10333%0.331CS..Hα-helixtrans-65.9-35.2-178.7-70.3-53.8121.900112.2M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.9Å; M44-E62 HydrophobicContact CE-CB 4.45Å; M44-E62 HydrophobicContact CG-CB 3.93Å; Y58-E62 HydrophobicContact CD1-CG 4.48Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.1Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 WeakPolarHBondContact O-CG 3.47Å; Y58-E62 PolarHBondContact O-N 3.08Å; E62-S66 WeakPolarHBondContact O-CB 3.47Å; E62-S66 PolarHBondContact O-N 3.09Å; E62-S66 PolarHBondContact O-OG 2.76Å
63T98.7Very high98.1Very high15 Ų1560.5 Ų60.59%0.09231%0.305CS..Hα-helixtrans-63-45.8172-66.40000111.1R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.1Å; M44-T63 PolarHBondContact N-OG1 2.9Å; W59-T63 WeakPolarHBondContact O-CB 3.3Å; W59-T63 PolarHBondContact O-N 2.76Å; W59-T63 PolarHBondContact O-OG1 2.96Å; D60-T63 PolarHBondContact O-N 3.36Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.3Å; T63-S66 PolarHBondContact O-N 3Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 3.16Å
64Q98.6Very high98.2Very high109 Ų10957.1 Ų57.151%0.50929%0.288SS..Hα-helixtrans-66.1-41.4-180-172.358.921.900111.9D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.14Å; D60-Q64 PolarHBondContact O-N 3.12Å; R61-Q64 PolarHBondContact O-N 2.69Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.04Å; Q64-K67 PolarHBondContact O-N 2.76Å; Q64-T68 PolarHBondContact O-N 3.37Å; Q64-T68 PolarHBondContact O-OG1 2.77Å
65I98Very high98.2Very high60 Ų6062.2 Ų62.231%0.30831%0.311SS..Hα-helixtrans-57.6-45.6173.5-70.7167.4000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 3.23Å; I65-K67 PolarHBondContact O-N 3.34Å; I65-T68 PolarHBondContact O-N 3.43Å; I65-N69 WeakPolarHBondContact O-CB 3.15Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-ND2 3.06Å
66S98.5Very high98.2Very high0 Ų062.5 Ų62.50%031%0.309CS..Hα-helixtrans-66-37.3179.6-60.50000113.1F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CG-CB 3.43Å; M44-S66 VanDerWaalsContact CE-OG 3.23Å; M44-S66 WeakPolarHBondContact CE-OG 3.32Å; E62-S66 WeakPolarHBondContact O-CB 3.47Å; E62-S66 PolarHBondContact O-N 3.09Å; E62-S66 PolarHBondContact O-OG 2.76Å; T63-S66 PolarHBondContact O-N 3Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.04Å; S66-N69 PolarHBondContact O-N 2.65Å; S66-T70 PolarHBondContact O-N 3.43Å; S66-T70 PolarHBondContact O-OG1 2.81Å
67K98.3Very high98.2Very high94 Ų9459 Ų5941%0.40929%0.285SS..Hα-helixtrans-65.4-43.3173.8-75.3175.8177.1175.70111.9F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.35Å; F35-K67 HydrophobicContact CZ-CG 4.28Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 3.16Å; Q64-K67 PolarHBondContact O-N 2.76Å; I65-K67 PolarHBondContact O-N 3.34Å; K67-T70 WeakPolarHBondContact O-CB 3.08Å; K67-T70 PolarHBondContact O-N 2.84Å; K67-Q71 PolarHBondContact O-N 3.3Å
68T98.4Very high98.1Very high74 Ų7458.8 Ų58.845%0.45428%0.279SS..Hα-helixtrans-61.2-47.5173.8-60.70000110.8Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.37Å; Q64-T68 PolarHBondContact O-OG1 2.77Å; I65-T68 PolarHBondContact O-N 3.43Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.36Å; T68-Q71 PolarHBondContact O-N 3.03Å; T68-T72 PolarHBondContact O-N 3.18Å; T68-T72 PolarHBondContact O-OG1 2.85Å
69N98.3Very high98.1Very high28 Ų2862.2 Ų62.215%0.1530%0.298CS..Hα-helixtrans-60.1-35.8177.1-77.3-36.2000112.4Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 WeakPolarHBondContact CE2-ND2 3.32Å; Y8-N69 PolarHBondContact OH-ND2 3.25Å; F21-N69 HydrophobicContact CE1-CB 3.98Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.64Å; I65-N69 WeakPolarHBondContact O-CB 3.15Å; I65-N69 PolarHBondContact O-N 2.88Å; I65-N69 PolarHBondContact O-ND2 3.06Å; S66-N69 PolarHBondContact O-N 2.65Å; N69-Q71 PolarHBondContact O-N 3.35Å; N69-T72 PolarHBondContact O-N 2.84Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 WeakPolarHBondContact O-CB 3.02Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.06Å; N69-Y73 PolarHBondContact O-N 3.1Å
70T98.3Very high98.1Very high16 Ų1660.7 Ų60.710%0.09829%0.293CS..Hα-helixtrans-55.9-39.8175-59.30000111.6F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.97Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; S66-T70 PolarHBondContact O-N 3.43Å; S66-T70 PolarHBondContact O-OG1 2.81Å; K67-T70 WeakPolarHBondContact O-CB 3.08Å; K67-T70 PolarHBondContact O-N 2.84Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.36Å; T70-R74 WeakPolarHBondContact O-CB 3.46Å; T70-R74 PolarHBondContact O-N 2.85Å
71Q97.9Very high98Very high86 Ų8658.6 Ų58.640%0.40228%0.276SS..Hα-helixtrans-75-45.2176.6-58-54.1-37.800111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.3Å; T68-Q71 PolarHBondContact O-N 3.03Å; N69-Q71 PolarHBondContact O-N 3.35Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.71Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 3.01Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.27Å; Q71-E75 PolarHBondContact O-N 3.3Å; Q71-E75 VanDerWaalsContact O-N 3.07Å
72T98Very high98Very high63 Ų6353.9 Ų53.939%0.38727%0.271SS..Hα-helixtrans-57.8-41.7178-56.80000112.3T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3.18Å; T68-T72 PolarHBondContact O-OG1 2.85Å; N69-T72 PolarHBondContact O-N 2.84Å; T72-E75 PolarHBondContact O-N 3.01Å; T72-S76 WeakPolarHBondContact O-CB 3.38Å; T72-S76 PolarHBondContact O-N 3Å; T72-S76 PolarHBondContact O-OG 2.83Å
73Y98.1Very high97.9Very high15 Ų1555.5 Ų55.56%0.05928%0.277CS..Hα-helixtrans-73.4-31.4179.5-85-105.5000112.7Y8 A10 F21 N69 Q71 S76 L77 L94 R96Y8-Y73 AromaticContact CD2-CE2 3.89Å; Y8-Y73 HydrophobicContact CD2-CE2 3.89Å; Y8-Y73 AromaticContact CD2-CZ 3.83Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.33Å; A10-Y73 HydrophobicContact CB-CD1 3.64Å; A10-Y73 HydrophobicContact CB-CG 4.04Å; F21-Y73 HydrophobicContact CD2-CD1 4.46Å; F21-Y73 HydrophobicContact CD2-CD2 4.29Å; F21-Y73 HydrophobicContact CD2-CG 4.01Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 AromaticContact CE2-CD2 3.71Å; F21-Y73 HydrophobicContact CE2-CD2 3.71Å; F21-Y73 HydrophobicContact CE2-CE1 4.46Å; F21-Y73 HydrophobicContact CE2-CE2 4.01Å; F21-Y73 AromaticContact CE2-CG 3.8Å; F21-Y73 HydrophobicContact CE2-CG 3.8Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 WeakPolarHBondContact O-CB 3.02Å; N69-Y73 VanDerWaalsContact O-CD2 3.23Å; N69-Y73 WeakPolarHBondContact O-CD2 3.06Å; N69-Y73 PolarHBondContact O-N 3.1Å; Q71-Y73 VanDerWaalsContact C-N 3.3Å; Q71-Y73 PolarHBondContact O-N 2.71Å; Y73-S76 PolarHBondContact O-N 2.04Å; Y73-L77 WeakPolarHBondContact O-CB 3.41Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.83Å; Y73-L94 HydrophobicContact CD1-CB 4.49Å; Y73-L94 HydrophobicContact CD1-CD2 3.6Å; Y73-L94 HydrophobicContact CD1-CG 3.88Å; Y73-L94 HydrophobicContact CE1-CD2 3.89Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.47Å; Y73-R96 HydrophobicContact CE1-CB 4.41Å; Y73-R96 WeakPolarHBondContact OH-CB 3.4Å; Y73-R96 WeakPolarHBondContact OH-CD 3.24Å
74R97.7Very high97.9Very high45 Ų4558 Ų5817%0.1729%0.285CS..Hα-helixtrans-60.3-47.1171176.1-167.9-58-163.3-10.4111.1E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CG-NH2 3.31Å; E18-R74 IonicContact OE1-CZ 2.99Å; E18-R74 IonicContact OE1-NH1 2.71Å; E18-R74 PolarHBondContact OE1-NH1 3.32Å; E18-R74 IonicContact OE1-NH2 3.22Å; E18-R74 WeakPolarHBondContact OE2-CD 3.24Å; E18-R74 IonicContact OE2-CZ 3.56Å; E18-R74 VanDerWaalsContact OE2-CZ 3.24Å; E18-R74 IonicContact OE2-NE 3.96Å; E18-R74 PolarHBondContact OE2-NE 2.78Å; E18-R74 VanDerWaalsContact OE2-NE 3.13Å; E18-R74 IonicContact OE2-NH1 3.45Å; E18-R74 IonicContact OE2-NH2 3.13Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.13Å; T70-R74 WeakPolarHBondContact O-CB 3.46Å; T70-R74 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 3.01Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.27Å; R74-L77 PolarHBondContact O-N 2.86Å; R74-R78 WeakPolarHBondContact O-CG 3.41Å; R74-R78 PolarHBondContact O-N 2.97Å
75E97.6Very high97.8Very high117 Ų11760 Ų6055%0.54730%0.3SS..Hα-helixtrans-65.7-41.2175.7-68.9177.4-178.900111.8Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 3.3Å; Q71-E75 VanDerWaalsContact O-N 3.07Å; T72-E75 PolarHBondContact O-N 3.01Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.97Å; E75-R78 WeakPolarHBondContact O-CB 3.18Å; E75-R78 PolarHBondContact O-N 2.94Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 3.48Å; E75-N79 PolarHBondContact O-ND2 2.92Å
76S98Very high97.8Very high37 Ų3760 Ų6026%0.25930%0.298SS..Hα-helixtrans-60.6-42.3177.7-59.20000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.38Å; T72-S76 PolarHBondContact O-N 3Å; T72-S76 PolarHBondContact O-OG 2.83Å; Y73-S76 PolarHBondContact O-N 2.04Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.45Å; S76-N79 PolarHBondContact O-N 3.02Å; S76-L80 WeakPolarHBondContact O-CB 3.43Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.28Å; S76-L80 PolarHBondContact O-N 3.46Å
77L98.3Very high97.6Very high9 Ų963.7 Ų63.75%0.04732%0.324CS..Hα-helixtrans-60.6-39.5174.1-77.5167.8000112.3A10 P19 Y73 R74 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.84Å; A10-L77 HydrophobicContact CB-CG 4.49Å; P19-L77 HydrophobicContact CB-CD1 3.65Å; P19-L77 HydrophobicContact CG-CD1 3.9Å; Y73-L77 WeakPolarHBondContact O-CB 3.41Å; Y73-L77 WeakPolarHBondContact O-CG 3.37Å; Y73-L77 PolarHBondContact O-N 2.83Å; R74-L77 PolarHBondContact O-N 2.86Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.97Å; L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L77-Y117 HydrophobicContact CD2-CE2 4.07Å
78R96.7Very high97.3Very high137 Ų13765.8 Ų65.852%0.51734%0.335SS..Hα-helixtrans-65.7-42.9175.8-67.7175.3-174.2167.31.6111.6E18 R74 E75 S76 G82E18-R78 IonicContact OE2-NH2 3.45Å; R74-R78 WeakPolarHBondContact O-CG 3.41Å; R74-R78 PolarHBondContact O-N 2.97Å; E75-R78 WeakPolarHBondContact O-CB 3.18Å; E75-R78 PolarHBondContact O-N 2.94Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 3.45Å; R78-G82 PolarHBondContact O-N 2.73Å
79N97.4Very high97Very high86 Ų8666.3 Ų66.346%0.4635%0.347SS..Hα-helixtrans-64.1-46.9177.8-71.3-26000111.9E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.48Å; E75-N79 PolarHBondContact O-ND2 2.92Å; S76-N79 PolarHBondContact O-N 3.02Å; N79-R81 PolarHBondContact O-N 2.9Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.17Å; N79-G82 PolarHBondContact O-N 3.3Å; N79-G82 VanDerWaalsContact O-N 3.09Å; N79-Y83 WeakPolarHBondContact O-CD1 3.11Å; N79-Y83 PolarHBondContact O-N 3.38Å
80L98Very high96.7Very high8 Ų866 Ų664%0.04235%0.35CS..Hα-helixtrans-61.4-45.3179.5-72.2166.6000111.4S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.43Å; S76-L80 VanDerWaalsContact O-CG 3.28Å; S76-L80 WeakPolarHBondContact O-CG 3.28Å; S76-L80 PolarHBondContact O-N 3.46Å; L80-G82 PolarHBondContact O-N 2.87Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 2.92Å; L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 2.89Å; L80-L94 HydrophobicContact CD1-CB 4.34Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.22Å; L80-Y117 HydrophobicContact CB-CD1 4.41Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.93Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.18Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å
81R97Very high96.7Very high69 Ų6969.1 Ų69.126%0.2637%0.373SS..Hα-helixtrans-53.2-41.9173.5-172.3-173.266.7165.811.9111.7L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.43Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-R81 VanDerWaalsContact O-N 3.09Å; N79-R81 PolarHBondContact O-N 2.9Å; R81-N85 PolarHBondContact O-N 2.95Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.23Å; R81-Q86 PolarHBondContact O-N 3.46Å; R81-E88 IonicContact CZ-OE1 3.82Å; R81-E88 VanDerWaalsContact CZ-OE1 3.22Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 VanDerWaalsContact NH1-CD 3.35Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 3.1Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 3.45Å
82G97.3Very high96.7Very high41 Ų4165.8 Ų65.842%0.42336%0.357SS..Hα-helixtrans-65.6-44.5174.800000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.73Å; N79-G82 CarbonylContact O-C 3.53Å; N79-G82 WeakPolarHBondContact O-CA 3.17Å; N79-G82 PolarHBondContact O-N 3.3Å; N79-G82 VanDerWaalsContact O-N 3.09Å; L80-G82 PolarHBondContact O-N 2.87Å; G82-Y84 PolarHBondContact O-N 3.01Å; G82-N85 PolarHBondContact O-N 2.95Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.43Å
83Y98Very high96.7Very high56 Ų5664.6 Ų64.622%0.2235%0.35CS..Hα-helixtrans-62.2-34.3179.4-64.7-8.2000112.6N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.11Å; N79-Y83 PolarHBondContact O-N 3.38Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 2.92Å; Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CD1 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; Y83-K145 PolarHBondContact OH-NZ 3.22Å
84Y97.9Very high96.7Very high67 Ų6764.4 Ų64.426%0.26335%0.35SS..THydrogen-bonded Turntrans-93.84.7178.3-69.1-74.7000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.26Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.47Å; L80-Y84 PolarHBondContact O-N 2.89Å; G82-Y84 PolarHBondContact O-N 3.01Å; Y84-Q86 PolarHBondContact O-N 2.75Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 3.17Å; Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97Very high96.8Very high153 Ų15366 Ų6682%0.81836%0.36SS*.THydrogen-bonded Turntrans50.839.6-177-60-53.1000113.5R81 G82R81-N85 PolarHBondContact O-N 2.95Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 2.95Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.43Å
86Q97.3Very high96.9Very high58 Ų5861.5 Ų61.527%0.27134%0.337SS..  trans-87.3151.1-176-71.4166.8-31.100112R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.23Å; R81-Q86 PolarHBondContact O-N 3.46Å; Y84-Q86 PolarHBondContact O-N 2.75Å; Q86-H92 PolarHBondContact NE2-CE1 3.17Å; Q86-H92 PolarHBondContact OE1-CE1 3.49Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å
87S95.2Very high96.9Very high79 Ų7960.4 Ų60.455%0.55233%0.328SS*.  trans-69.5157-179.578.50000113.2A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.29Å; S87-G90 PolarHBondContact O-N 3.32Å
88E91.5Very high96.9Very high138 Ų13861 Ų6165%0.64533%0.33SS*.THydrogen-bonded Turntrans-70.4-21176.6-51.1-145.3116.900114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.19Å; P14-E88 VanDerWaalsContact CG-O 3.3Å; P14-E88 WeakPolarHBondContact CG-O 3.4Å; R81-E88 IonicContact CZ-OE1 3.82Å; R81-E88 VanDerWaalsContact CZ-OE1 3.22Å; R81-E88 VanDerWaalsContact NH1-CB 3.32Å; R81-E88 VanDerWaalsContact NH1-CD 3.35Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 3.1Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 3.45Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.09Å
89A92.3Very high97Very high85 Ų8554.5 Ų54.570%0.70231%0.306SS*.THydrogen-bonded Turntrans-78.1-13-179.200000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.29Å
90G92.5Very high97.1Very high21 Ų2150.4 Ų50.422%0.21628%0.284CS..  trans-74.7132.8-179.500000113.3P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.43Å; S87-G90 PolarHBondContact O-N 3.32Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.09Å; G90-H92 PolarHBondContact O-CD2 3.25Å
91S96.5Very high97.1Very high82 Ų8251.6 Ų51.657%0.57329%0.29SS*.  trans-84.2129.6166-174.40000108.9S12S12-S91 PolarHBondContact O-OG 3.09Å
92H98.3Very high97.2Very high16 Ų1648.4 Ų48.47%0.07428%0.278CS..  trans-131.7150.6-174.6-63-73.4000110.9M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.55Å; M11-H92 WeakPolarHBondContact CA-O 3.17Å; S12-H92 PolarHBondContact N-O 2.9Å; S12-H92 PolarHBondContact OG-N 3.15Å; S12-H92 PolarHBondContact OG-O 3.19Å; L77-H92 HydrophobicContact CD2-CB 4.34Å; Q86-H92 PolarHBondContact NE2-CE1 3.17Å; Q86-H92 PolarHBondContact OE1-CE1 3.49Å; G90-H92 PolarHBondContact O-CD2 3.25Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.41Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.3Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.33Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 3.8Å; H92-D118 IonicContact ND1-OD1 3.15Å; H92-D118 IonicContact ND1-OD2 2.7Å; H92-D118 PolarHBondContact ND1-OD2 2.89Å
93T98.6Very high97.2Very high38 Ų3846.7 Ų46.723%0.23326%0.26CS..EExtended strand (participates in β ladder)trans-125.3127-179-53.10000110.5T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.89Å; A10-T93 CarbonylContact O-C 3.59Å; A10-T93 WeakPolarHBondContact O-CA 3.39Å; M11-T93 HydrophobicContact CG-CG2 3.95Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.18Å; T93-D118 PolarHBondContact N-OD1 3.48Å; T93-D118 PolarHBondContact O-N 3.32Å
94L98.8Very high97.1Very high11 Ų1149.8 Ų49.86%0.05829%0.287CS..EExtended strand (participates in β ladder)trans-110.9125169.7171.961.2000108.5A10 Y73 L77 L80 A116 Y117A10-L94 PolarHBondContact N-O 3.31Å; A10-L94 PolarHBondContact O-N 3.13Å; Y73-L94 HydrophobicContact CD1-CB 4.49Å; Y73-L94 HydrophobicContact CD1-CD2 3.6Å; Y73-L94 HydrophobicContact CD1-CG 3.88Å; Y73-L94 HydrophobicContact CE1-CD2 3.89Å; Y73-L94 HydrophobicContact CE1-CG 3.91Å; Y73-L94 HydrophobicContact CG-CD2 4.47Å; L77-L94 HydrophobicContact CD2-CB 3.71Å; L77-L94 HydrophobicContact CG-CB 4.22Å; L80-L94 HydrophobicContact CD1-CB 4.34Å; L80-L94 HydrophobicContact CD1-CD1 3.82Å; L80-L94 HydrophobicContact CD1-CD2 3.86Å; L80-L94 HydrophobicContact CD1-CG 4.22Å; L94-A116 WeakPolarHBondContact CD1-O 3.37Å; L94-Y117 HydrophobicContact CB-CD2 4.38Å
95Q98.8Very high96.9Very high79 Ų7950.8 Ų50.837%0.36930%0.297SS..EExtended strand (participates in β ladder)trans-119.3149.3178.6-58.7179.5-80.800110.1Y8 T9 T93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.24Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å; T93-Q95 HydrophobicContact CG2-CG 3.85Å; Q95-S115 CarbonylContact O-C 3.52Å; Q95-S115 WeakPolarHBondContact O-CA 3.18Å; Q95-S115 WeakPolarHBondContact O-CB 3.24Å; Q95-A116 HydrophobicContact CB-CB 4.47Å; Q95-A116 PolarHBondContact N-O 3.4Å; Q95-A116 PolarHBondContact O-N 3.29Å
96R98.7Very high96.8Very high21 Ų2144.1 Ų44.18%0.07927%0.265CS..EExtended strand (participates in β ladder)trans-139.6136.2171.1-174.1-179179.1-147.1-6.6110.1F7 Y8 Y73 Y98 D113 Q114F7-R96 WeakPolarHBondContact CA-O 3.49Å; Y8-R96 PolarHBondContact N-O 2.83Å; Y8-R96 PolarHBondContact O-N 3.17Å; Y73-R96 HydrophobicContact CE1-CB 4.41Å; Y73-R96 WeakPolarHBondContact OH-CB 3.4Å; Y73-R96 WeakPolarHBondContact OH-CD 3.24Å; R96-Y98 HydrophobicContact CG-CD1 4.41Å; R96-D113 IonicContact CZ-OD1 3.24Å; R96-D113 IonicContact CZ-OD2 3.76Å; R96-D113 IonicContact NE-OD1 3.78Å; R96-D113 PolarHBondContact NE-OD1 3.29Å; R96-D113 IonicContact NE-OD2 3.3Å; R96-D113 IonicContact NH2-OD1 2.91Å; R96-D113 PolarHBondContact NH2-OD1 3.29Å; R96-D113 IonicContact NH2-OD2 3.66Å; R96-D113 PolarHBondContact NH2-OD2 3.43Å; R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 2.98Å; R96-Q114 WeakPolarHBondContact CG-O 3.13Å
97M98.8Very high96.7Very high15 Ų1549.3 Ų49.37%0.07428%0.282CS..EExtended strand (participates in β ladder)trans-118.8127.7168.3-174.1-75.3-68.100108.1R5 Y6 F7 H112 D113 Q114R5-M97 VanDerWaalsContact NH1-CE 3.28Å; R5-M97 PolarHBondContact NH1-SD 2.63Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; Y6-M97 WeakPolarHBondContact O-CA 3.11Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.32Å; F7-M97 HydrophobicContact CG-CG 4.47Å; F7-M97 HydrophobicContact CZ-CG 3.91Å; M97-H112 HydrophobicContact CE-CB 3.75Å; M97-H112 HydrophobicContact SD-CB 4.05Å; M97-D113 WeakPolarHBondContact O-CA 3.09Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.9Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.28Å
98Y98.8Very high96.9Very high22 Ų2247.9 Ų47.99%0.08627%0.268CS..EExtended strand (participates in β ladder)trans-143.4157.717271.9-85.9000110.7Y6 Y8 R96 H112 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.41Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.82Å; Y6-Y98 HydrophobicContact CG-CE1 4.29Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.73Å; Y6-Y98 PolarHBondContact N-O 2.81Å; Y6-Y98 PolarHBondContact O-N 2.84Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.4Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.88Å; Y8-Y98 HydrophobicContact CE1-CE1 3.88Å; Y8-Y98 AromaticContact CE2-CE1 3.74Å; Y8-Y98 HydrophobicContact CE2-CE1 3.74Å; Y8-Y98 AromaticContact CZ-CE1 3.55Å; Y8-Y98 AromaticContact CZ-CZ 3.91Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å; R96-Y98 HydrophobicContact CG-CD1 4.41Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.37Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.34Å; Y98-Y158 AromaticContact CD2-CE1 3.8Å; Y98-Y158 HydrophobicContact CD2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CE1 3.74Å; Y98-Y158 HydrophobicContact CE2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å
99G98.8Very high97.2Very high0 Ų046.8 Ų46.80%027%0.266CS..EExtended strand (participates in β ladder)trans158.3-175.5-177.600000113.6M4 H112 L159M4-G99 CarbonylContact O-C 3.58Å; M4-G99 WeakPolarHBondContact O-CA 3.5Å; G99-H112 PolarHBondContact N-O 2.78Å; G99-H112 PolarHBondContact O-N 2.79Å; G99-L159 WeakPolarHBondContact O-CD2 3.47Å
100C98.8Very high97.5Very high0 Ų047.4 Ų47.40%025%0.25CS..EExtended strand (participates in β ladder)trans-133146-17550.30000111S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.57Å; S3-C100 WeakPolarHBondContact CA-O 3.49Å; M4-C100 PolarHBondContact N-O 2.85Å; M4-C100 PolarHBondContact O-N 2.8Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.22Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 2.88Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.25Å
101D98.7Very high97.8Very high33 Ų3346.7 Ų46.718%0.17624%0.243CC..EExtended strand (participates in β ladder)trans-109.4135.9170.1-51.2-30.2000108.3H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.17Å; S3-D101 VanDerWaalsContact CB-OD1 3.26Å; S3-D101 WeakPolarHBondContact CB-OD1 3.32Å; R5-D101 IonicContact CZ-OD1 3.68Å; R5-D101 IonicContact NE-OD1 2.76Å; R5-D101 PolarHBondContact NE-OD1 3.06Å; R5-D101 IonicContact NH2-OD1 3.34Å; R5-D101 PolarHBondContact NH2-OD1 2.74Å; R5-D101 IonicContact NH2-OD2 3.4Å; R5-D101 PolarHBondContact NH2-OD2 2.7Å; D101-L109 PolarHBondContact O-N 3.39Å; D101-R110 HydrophobicContact CB-CB 4.41Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 2.82Å; D101-H112 IonicContact OD1-NE2 2.76Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.5Å; D101-H112 IonicContact OD2-NE2 3.37Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å
102V98.5Very high97.9Very high2 Ų243.9 Ų43.91%0.01222%0.221CC..EExtended strand (participates in β ladder)trans-122.2145.6179.9-60.40000112.3S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.59Å; S1-V102 WeakPolarHBondContact CA-O 3.41Å; S1-V102 WeakPolarHBondContact CB-O 3.27Å; H2-V102 HydrophobicContact CB-CG2 4.08Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.09Å; V102-R107 CarbonylContact C-O 3.48Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; V102-R107 WeakPolarHBondContact CB-O 3.48Å; V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.06Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.28Å
103G97.4Very high97.9Very high4 Ų443.3 Ų43.34%0.04122%0.218CC..  trans-75.5175.3177.200000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 2.87Å; G103-G106 WeakPolarHBondContact O-CA 3.26Å; G103-G106 PolarHBondContact O-N 3.14Å; G103-R107 PolarHBondContact N-O 2.9Å
104P95Very high97.9Very high121 Ų12145.8 Ų45.879%0.78623%0.227SC*.THydrogen-bonded Turntrans-59.3-26.2173.5-22.834.2000113.6G106P104-G106 PolarHBondContact O-N 3.26Å
105D94.9Very high97.9Very high88 Ų8845.9 Ų45.947%0.47123%0.229SC..THydrogen-bonded Turntrans-80.83.2173.770.3-16.3000113.1G103 R107G103-D105 PolarHBondContact O-N 2.87Å; D105-R107 PolarHBondContact O-N 3.47Å; D105-R107 WeakPolarHBondContact OD1-CB 3.49Å; D105-R107 PolarHBondContact OD1-N 3.01Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.47Å; D105-R107 WeakPolarHBondContact OD2-CG 3.18Å; D105-R107 IonicContact OD2-CZ 2.69Å; D105-R107 IonicContact OD2-NE 3.95Å; D105-R107 IonicContact OD2-NH1 3.56Å; D105-R107 PolarHBondContact OD2-NH1 3.09Å
106G93.9Very high97.9Very high14 Ų1443 Ų4314%0.14422%0.218CC..SBendtrans72.82.8-178.800000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.26Å; G103-G106 PolarHBondContact O-N 3.14Å; P104-G106 PolarHBondContact O-N 3.26Å; G106-V164 WeakPolarHBondContact O-CG1 3.28Å; G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 PolarHBondContact O-NH2 3.48Å
107R97Very high97.9Very high166 Ų16642.5 Ų42.563%0.62622%0.216SC*.  trans-78.6151.9178.8-65.6-171.3178.7111.8-6.8111.2V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.48Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; V102-R107 WeakPolarHBondContact CB-O 3.48Å; G103-R107 PolarHBondContact N-O 2.9Å; D105-R107 PolarHBondContact O-N 3.47Å; D105-R107 WeakPolarHBondContact OD1-CB 3.49Å; D105-R107 PolarHBondContact OD1-N 3.01Å; D105-R107 VanDerWaalsContact OD2-CD 3.24Å; D105-R107 WeakPolarHBondContact OD2-CD 3.47Å; D105-R107 WeakPolarHBondContact OD2-CG 3.18Å; D105-R107 IonicContact OD2-CZ 2.69Å; D105-R107 IonicContact OD2-NE 3.95Å; D105-R107 IonicContact OD2-NH1 3.56Å; D105-R107 PolarHBondContact OD2-NH1 3.09Å; R107-L109 PolarHBondContact O-N 3.19Å
108L98.3Very high97.9Very high50 Ų5044.8 Ų44.826%0.26223%0.229SC..EExtended strand (participates in β ladder)trans-58.9125.9174.8-175.869.6000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; L108-L129 HydrophobicContact CD2-CD1 4.24Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.66Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.94Å
109L98Very high97.8Very high115 Ų11546.6 Ų46.660%0.60225%0.254SS*.EExtended strand (participates in β ladder)trans-96.8-42.9168.6-67.7177.6000111D101 R107D101-L109 PolarHBondContact O-N 3.39Å; R107-L109 PolarHBondContact O-N 3.19Å
110R98Very high97.8Very high98 Ų9854.1 Ų54.137%0.3729%0.287SS..EExtended strand (participates in β ladder)trans-154.9135.3-176.2-171.6174.9-178.2114.42.6111.7C100 D101 L108 H112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; D101-R110 HydrophobicContact CB-CB 4.41Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 2.82Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 WeakPolarHBondContact CD-NE2 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.86Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.8Å; R110-E127 IonicContact NH1-OE1 3.61Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.65Å; R110-E127 PolarHBondContact NH1-OE2 3.38Å; R110-E127 VanDerWaalsContact NH2-CD 3.31Å; R110-E127 IonicContact NH2-OE1 2.78Å; R110-E127 PolarHBondContact NH2-OE1 2.94Å
111G98.6Very high97.8Very high6 Ų660.5 Ų60.56%0.06232%0.321CS..EExtended strand (participates in β ladder)trans-100.1149.3166.700000111.3
112H98.7Very high97.8Very high23 Ų2359.3 Ų59.311%0.10631%0.314CS..EExtended strand (participates in β ladder)trans-131.3137.6179.9-57.2-96.4000110.1R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 3.27Å; R5-H112 PolarHBondContact NH2-CE1 2.84Å; R5-H112 PolarHBondContact NH2-NE2 2.94Å; M97-H112 HydrophobicContact CE-CB 3.75Å; M97-H112 HydrophobicContact SD-CB 4.05Å; Y98-H112 CarbonylContact C-O 3.58Å; Y98-H112 WeakPolarHBondContact CA-O 3.37Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.34Å; G99-H112 PolarHBondContact N-O 2.78Å; G99-H112 PolarHBondContact O-N 2.79Å; D101-H112 IonicContact OD1-NE2 2.76Å; D101-H112 IonicContact OD2-CD2 2.77Å; D101-H112 IonicContact OD2-CE1 3.5Å; D101-H112 IonicContact OD2-NE2 3.37Å; D101-H112 PolarHBondContact OD2-NE2 2.86Å; R110-H112 WeakPolarHBondContact CD-CE1 3.43Å; R110-H112 WeakPolarHBondContact CD-NE2 3.42Å; R110-H112 PolarHBondContact NE-CE1 2.86Å; R110-H112 VanDerWaalsContact NE-CE1 3.25Å
113D98.8Very high97.8Very high4 Ų459.4 Ų59.42%0.02131%0.314CS..EExtended strand (participates in β ladder)trans-155.9102.8166.5-172.52000109.2R96 M97 A124 L125 R155R96-D113 IonicContact CZ-OD1 3.24Å; R96-D113 IonicContact CZ-OD2 3.76Å; R96-D113 IonicContact NE-OD1 3.78Å; R96-D113 PolarHBondContact NE-OD1 3.29Å; R96-D113 IonicContact NE-OD2 3.3Å; R96-D113 IonicContact NH2-OD1 2.91Å; R96-D113 PolarHBondContact NH2-OD1 3.29Å; R96-D113 IonicContact NH2-OD2 3.66Å; R96-D113 PolarHBondContact NH2-OD2 3.43Å; M97-D113 WeakPolarHBondContact O-CA 3.09Å; D113-A124 WeakPolarHBondContact O-CA 3.34Å; D113-L125 HydrophobicContact CB-CB 3.9Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 3.02Å; D113-R155 WeakPolarHBondContact OD2-CD 3.35Å; D113-R155 WeakPolarHBondContact OD2-CG 3.45Å; D113-R155 IonicContact OD2-NE 2.84Å; D113-R155 PolarHBondContact OD2-NE 3.31Å; D113-R155 VanDerWaalsContact OD2-NE 3.15Å
114Q98.8Very high97.9Very high90 Ų9060.6 Ų60.642%0.42132%0.324SS..EExtended strand (participates in β ladder)trans-136.4142.5-176.366.6-166.41700111.1R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 2.98Å; R96-Q114 WeakPolarHBondContact CG-O 3.13Å; M97-Q114 HydrophobicContact CB-CG 4.08Å; M97-Q114 VanDerWaalsContact CE-CD 3.48Å; M97-Q114 HydrophobicContact CE-CG 3.9Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.28Å; Q114-I123 WeakPolarHBondContact CA-O 3.46Å; Q114-A124 HydrophobicContact CB-CB 3.9Å
115S98.8Very high98.1Very high13 Ų1355.6 Ų55.69%0.09129%0.29CS..EExtended strand (participates in β ladder)trans-123.1146.4178.4-56.30000111.1Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.52Å; Q95-S115 WeakPolarHBondContact O-CA 3.18Å; Q95-S115 WeakPolarHBondContact O-CB 3.24Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 3.28Å; S115-I123 PolarHBondContact N-O 2.95Å; S115-I123 PolarHBondContact O-N 2.93Å
116A98.8Very high98.3Very high17 Ų1753.6 Ų53.614%0.1428%0.279CS..EExtended strand (participates in β ladder)trans-129.1143.617700000110.3L94 Q95 K120L94-A116 WeakPolarHBondContact CD1-O 3.37Å; Q95-A116 HydrophobicContact CB-CB 4.47Å; Q95-A116 PolarHBondContact N-O 3.4Å; Q95-A116 PolarHBondContact O-N 3.29Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.12Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.5Very high11 Ų1159.3 Ų59.34%0.04330%0.303CS..EExtended strand (participates in β ladder)trans-122.8126.7176.9-172.7-123.3000110.1L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.07Å; L80-Y117 HydrophobicContact CB-CD1 4.41Å; L80-Y117 HydrophobicContact CB-CD2 4.24Å; L80-Y117 HydrophobicContact CB-CE1 4.02Å; L80-Y117 HydrophobicContact CB-CE2 3.85Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 3.93Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.69Å; Y84-Y117 HydrophobicContact CD2-CD1 3.69Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.48Å; Y84-Y117 HydrophobicContact CG-CE1 4.37Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.41Å; H92-Y117 AromaticContact CG-CZ 4Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; T93-Y117 WeakPolarHBondContact O-CA 3.45Å; T93-Y117 WeakPolarHBondContact O-CD2 3.18Å; L94-Y117 HydrophobicContact CB-CD2 4.38Å; Y117-G119 PolarHBondContact O-N 3.28Å; Y117-K120 PolarHBondContact N-O 3.41Å; Y117-K120 PolarHBondContact O-N 3.29Å
118D98.3Very high98.5Very high64 Ų6455 Ų5534%0.34229%0.292SS..THydrogen-bonded Turntrans49.539.8-174.4-65.3-22.8000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.3Å; H92-D118 WeakPolarHBondContact CB-OD1 3.41Å; H92-D118 IonicContact CE1-OD2 3.33Å; H92-D118 IonicContact CG-OD1 3.65Å; H92-D118 IonicContact CG-OD2 3.8Å; H92-D118 IonicContact ND1-OD1 3.15Å; H92-D118 IonicContact ND1-OD2 2.7Å; H92-D118 PolarHBondContact ND1-OD2 2.89Å; T93-D118 PolarHBondContact N-OD1 3.48Å; T93-D118 PolarHBondContact O-N 3.32Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.92Å
119G97.8Very high98.5Very high60 Ų6053.1 Ų53.162%0.61928%0.282SS*.THydrogen-bonded Turntrans78.46.4177.100000115.2Y117Y117-G119 PolarHBondContact O-N 3.28Å
120K98.6Very high98.5Very high158 Ų15850.6 Ų50.669%0.68727%0.274SS*.EExtended strand (participates in β ladder)trans-112.5147.7175.4-62.4-177.8-178.5179.30110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.12Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.41Å; Y117-K120 PolarHBondContact O-N 3.29Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.92Å; K120-Y122 PolarHBondContact O-N 2.86Å
121D98.8Very high98.5Very high133 Ų13347.9 Ų47.971%0.71127%0.27SS*.EExtended strand (participates in β ladder)trans-54.2137.2174.6-67.4-15.6000110.5A135D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å
122Y98.8Very high98.6Very high9 Ų948.1 Ų48.14%0.03527%0.269CS..EExtended strand (participates in β ladder)trans-115.2-63178.4-179.5-111.7000110.4L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.18Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.41Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 3.28Å; K120-Y122 PolarHBondContact O-N 2.86Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.68Å; Y122-A138 PolarHBondContact OH-O 2.8Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 WeakPolarHBondContact OH-CB 3.37Å; Y122-T142 PolarHBondContact OH-OG1 3.2Å
123I98.8Very high98.6Very high3 Ų350.8 Ų50.82%0.01529%0.287CS..EExtended strand (participates in β ladder)trans-151.1141.3179.5-162.2171.7000110.5Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.46Å; S115-I123 PolarHBondContact N-O 2.95Å; S115-I123 PolarHBondContact O-N 2.93Å; I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; I123-Q143 HydrophobicContact CD1-CB 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.81Å
124A98.9Very high98.6Very high29 Ų2951.7 Ų51.724%0.2430%0.295CS..EExtended strand (participates in β ladder)trans-134.4139.7178.700000111.8D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.34Å; Q114-A124 HydrophobicContact CB-CB 3.9Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; A124-T133 PolarHBondContact N-O 2.85Å; A124-T133 PolarHBondContact O-N 3.42Å
125L98.9Very high98.5Very high16 Ų1650.2 Ų50.28%0.08430%0.298CS..EExtended strand (participates in β ladder)trans-72.1128.9168.8-17566.4000108.5D113 L129 W132 A152 R155 L159D113-L125 HydrophobicContact CB-CB 3.9Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 PolarHBondContact O-N 3.02Å; L125-L129 HydrophobicContact CD2-CB 4.49Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.24Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 3.94Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 3.95Å; L125-W132 HydrophobicContact CD1-CZ2 3.81Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.41Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; L125-A152 HydrophobicContact CD1-CB 4Å; L125-R155 HydrophobicContact CD2-CB 3.94Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å
126N98.8Very high98.5Very high46 Ų4652.1 Ų52.125%0.24631%0.308CS..  trans-73.5164.1179.5-66.3-28000111.1D128 L129 S131 T133N126-D128 WeakPolarHBondContact CB-OD1 3.37Å; N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 3.28Å; N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 3.09Å; N126-S131 PolarHBondContact ND2-O 3.5Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; N126-T133 PolarHBondContact ND2-OG1 3.4Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.13Å
127E97.9Very high98.5Very high135 Ų13556.6 Ų56.663%0.63133%0.334SS*.THydrogen-bonded Turntrans-60.4-24-178.6-65.4-178.3-162.800113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 VanDerWaalsContact CZ-CG 3.46Å; R110-E127 IonicContact CZ-OE1 3.8Å; R110-E127 IonicContact NH1-OE1 3.61Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.65Å; R110-E127 PolarHBondContact NH1-OE2 3.38Å; R110-E127 VanDerWaalsContact NH2-CD 3.31Å; R110-E127 IonicContact NH2-OE1 2.78Å; R110-E127 PolarHBondContact NH2-OE1 2.94Å; E127-L129 PolarHBondContact O-N 2.92Å
128D98Very high98.5Very high74 Ų7456.3 Ų56.340%0.39633%0.333SS..THydrogen-bonded Turntrans-68-11.8174.272.8-7.8000112.9N126 S130 S131 R156N126-D128 WeakPolarHBondContact CB-OD1 3.37Å; N126-D128 PolarHBondContact O-N 3.42Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-N 3.17Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-OG 2.92Å; D128-S130 PolarHBondContact OD1-N 2.65Å; D128-S130 PolarHBondContact OD1-OG 3.47Å; D128-S130 PolarHBondContact OD2-OG 2.85Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 3.41Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-N 2.66Å; D128-S131 PolarHBondContact OD2-OG 2.93Å; D128-R156 PolarHBondContact O-NH2 2.91Å
129L98.3Very high98.5Very high11 Ų1153.2 Ų53.26%0.05832%0.317CS..SBendtrans53.526.7-173.8-52-178.1000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.24Å; L125-L129 HydrophobicContact CD2-CB 4.49Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.24Å; N126-L129 PolarHBondContact O-N 3.28Å; E127-L129 PolarHBondContact O-N 2.92Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.97Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; L129-R156 PolarHBondContact O-NE 3.18Å; L129-R156 PolarHBondContact O-NH2 3.23Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.89Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130S98.1Very high98.5Very high63 Ų6354 Ų5444%0.44130%0.304SS..SBendtrans-130.2-26.4178.332.30000113.9D128 A152 R156D128-S130 PolarHBondContact O-N 3.17Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-OG 2.92Å; D128-S130 PolarHBondContact OD1-N 2.65Å; D128-S130 PolarHBondContact OD1-OG 3.47Å; D128-S130 PolarHBondContact OD2-OG 2.85Å; S130-A152 WeakPolarHBondContact O-CB 3.35Å; S130-R156 PolarHBondContact OG-NH2 3.03Å; S130-R156 VanDerWaalsContact OG-NH2 3.15Å
131S98.3Very high98.5Very high41 Ų4149.3 Ų49.329%0.28729%0.286SS..  trans-119.2161.5-175.660.80000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 3.09Å; N126-S131 PolarHBondContact ND2-O 3.5Å; N126-S131 PolarHBondContact ND2-OG 2.86Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 3.41Å; D128-S131 VanDerWaalsContact OD1-OG 3.09Å; D128-S131 WeakPolarHBondContact OD2-CB 3.41Å; D128-S131 PolarHBondContact OD2-N 2.66Å; D128-S131 PolarHBondContact OD2-OG 2.93Å
132W98.8Very high98.5Very high10 Ų1043.9 Ų43.94%0.03826%0.258CS..EExtended strand (participates in β ladder)trans-118.8144.4-178.4-60.691.9000110.6I123 A124 L125 Q143 W146 V151 A152 R155I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.28Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.25Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.35Å; L125-W132 HydrophobicContact CB-CE3 3.94Å; L125-W132 HydrophobicContact CB-CH2 3.94Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.14Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 3.95Å; L125-W132 HydrophobicContact CD1-CZ2 3.81Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.41Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 2.81Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.28Å; W132-W146 AromaticContact CE2-CE3 3.63Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.75Å; W132-W146 HydrophobicContact CE3-CZ3 3.75Å; W132-W146 AromaticContact CH2-CE3 3.45Å; W132-W146 HydrophobicContact CH2-CE3 3.45Å; W132-W146 VanDerWaalsContact CH2-CE3 3.45Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.9Å; W132-W146 HydrophobicContact CZ2-CZ3 3.9Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CH2 4.46Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W132-A152 HydrophobicContact CZ2-CB 4.33Å; W132-R155 HydrophobicContact CH2-CG 4.27Å; W132-R155 HydrophobicContact CZ2-CG 4.5Å
133T98.8Very high98.5Very high79 Ų7945.3 Ų45.349%0.48527%0.265SS..EExtended strand (participates in β ladder)trans-105.6116.2165.7-65.90000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.38Å; A124-T133 PolarHBondContact N-O 2.85Å; A124-T133 PolarHBondContact O-N 3.42Å; N126-T133 PolarHBondContact ND2-OG1 3.4Å; N126-T133 WeakPolarHBondContact OD1-CB 3.48Å; N126-T133 PolarHBondContact OD1-OG1 3.13Å
134A98.8Very high98.5Very high23 Ų2352.7 Ų52.719%0.1929%0.292CS..EExtended strand (participates in β ladder)trans-93.3132.7174.300000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.7Å; A134-Q140 HydrophobicContact CB-CG 3.95Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.4Very high59 Ų5957 Ų5749%0.48831%0.305SS..SBendtrans-76.3-30.1-176.200000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.27Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.68Å
136D98.4Very high98.4Very high53 Ų5359.1 Ų59.128%0.28331%0.313SS..SBendtrans-150.7-176.9-178.765.826.6000112.7Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 3.15Å; Y84-D136 PolarHBondContact OH-OD2 3.17Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.96Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.29Å; D136-A139 PolarHBondContact O-N 2.98Å; D136-A139 PolarHBondContact OD1-N 2.61Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 2.83Å
137T98.1Very high98.4Very high112 Ų11261.5 Ų61.569%0.68732%0.322SS*.Hα-helixtrans-65.6-28.6-179.3520000113.5
138A97.9Very high98.4Very high4 Ų459.2 Ų59.23%0.03333%0.326CS..Hα-helixtrans-73.3-37.7174.900000111Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.14Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 PolarHBondContact OH-O 2.8Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.96Å; D136-A138 WeakPolarHBondContact OD1-CA 3.4Å; D136-A138 WeakPolarHBondContact OD1-CB 3.23Å; D136-A138 PolarHBondContact OD1-N 3.29Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 3.15Å
139A98.6Very high98.5Very high0 Ų058.3 Ų58.30%033%0.329CS..Hα-helixtrans-65.9-33.6172.600000112.9Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 VanDerWaalsContact CE2-CA 3.46Å; Y122-A139 HydrophobicContact CE2-CB 3.65Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.44Å; A134-A139 HydrophobicContact CB-CB 3.7Å; D136-A139 PolarHBondContact O-N 2.98Å; D136-A139 PolarHBondContact OD1-N 2.61Å; A139-I141 PolarHBondContact O-N 2.82Å; A139-T142 WeakPolarHBondContact O-CB 3.32Å; A139-T142 PolarHBondContact O-N 2.99Å; A139-Q143 PolarHBondContact O-N 3.22Å
140Q98.8Very high98.4Very high75 Ų7565.3 Ų65.335%0.3536%0.355SS..Hα-helixtrans-60.6-28.5174.4-72.5173.94.700112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.95Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 2.83Å; A138-Q140 VanDerWaalsContact C-N 3.33Å; Q140-R144 WeakPolarHBondContact O-CG 2.97Å; Q140-R144 PolarHBondContact O-N 3.42Å; Q140-R144 VanDerWaalsContact O-N 3.1Å
141I98.4Very high98.5Very high61 Ų6163 Ų6331%0.31334%0.339SS..Hα-helixtrans-63.5-45.3173.7-59.5170.5000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CD1 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.97Å; Y83-I141 HydrophobicContact CG-CD1 4.2Å; A138-I141 WeakPolarHBondContact O-CB 3.44Å; A138-I141 PolarHBondContact O-N 3.15Å; A139-I141 PolarHBondContact O-N 2.82Å; I141-K145 WeakPolarHBondContact O-CG 3.38Å; I141-K145 PolarHBondContact O-N 3.47Å
142T98.3Very high98.5Very high18 Ų1861.5 Ų61.511%0.1133%0.328CS..Hα-helixtrans-67.1-44.1177-66.80000111.3Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 WeakPolarHBondContact OH-CB 3.37Å; Y122-T142 PolarHBondContact OH-OG1 3.2Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; A139-T142 WeakPolarHBondContact O-CB 3.32Å; A139-T142 PolarHBondContact O-N 2.99Å; T142-R144 PolarHBondContact O-N 2.98Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.24Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.46Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 WeakPolarHBondContact O-CB 3.45Å; T142-W146 PolarHBondContact O-N 3.46Å
143Q98.8Very high98.5Very high39 Ų3966 Ų6618%0.18235%0.349CS..Hα-helixtrans-51.8-53.4176.4176.1173.514.900111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.93Å; W132-Q143 HydrophobicContact CB-CG 4.17Å; W132-Q143 PolarHBondContact O-NE2 2.81Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.22Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.04Å; Q143-W146 PolarHBondContact O-N 3.25Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.4Å; Q143-E147 PolarHBondContact O-N 3.41Å
144R98.7Very high98.4Very high159 Ų15968 Ų6860%0.635%0.353SS*.Hα-helixtrans-59.2-39.3-179.4-68.8170.7-168154.87.5112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 2.97Å; Q140-R144 PolarHBondContact O-N 3.42Å; Q140-R144 VanDerWaalsContact O-N 3.1Å; T142-R144 PolarHBondContact O-N 2.98Å; R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.36Å
145K98.2Very high98.4Very high118 Ų11870.3 Ų70.351%0.51336%0.357SS..Hα-helixtrans-65.9-42.7176.1-71.1177.6178.2-177.10111.6Y83 I141 T142 Q143 A149Y83-K145 PolarHBondContact OH-NZ 3.22Å; I141-K145 WeakPolarHBondContact O-CG 3.38Å; I141-K145 PolarHBondContact O-N 3.47Å; T142-K145 WeakPolarHBondContact O-CB 3.37Å; T142-K145 PolarHBondContact O-N 3.24Å; T142-K145 VanDerWaalsContact O-N 3.15Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.04Å; K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.12Å; K145-A149 PolarHBondContact O-N 2.75Å
146W98.4Very high98.4Very high62 Ų6271.4 Ų71.424%0.23535%0.349CS..Hα-helixtrans-70.4-36.6-179-77.512.3000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.09Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.81Å; W132-W146 AromaticContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CE3 3.79Å; W132-W146 HydrophobicContact CD2-CZ3 4.28Å; W132-W146 AromaticContact CE2-CE3 3.63Å; W132-W146 AromaticContact CE3-CE3 3.75Å; W132-W146 HydrophobicContact CE3-CE3 3.75Å; W132-W146 AromaticContact CE3-CZ3 3.75Å; W132-W146 HydrophobicContact CE3-CZ3 3.75Å; W132-W146 AromaticContact CH2-CE3 3.45Å; W132-W146 HydrophobicContact CH2-CE3 3.45Å; W132-W146 VanDerWaalsContact CH2-CE3 3.45Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.9Å; W132-W146 HydrophobicContact CZ2-CZ3 3.9Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CH2 4.46Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.82Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.15Å; T142-W146 HydrophobicContact CG2-CH2 4.46Å; T142-W146 HydrophobicContact CG2-CZ2 3.95Å; T142-W146 WeakPolarHBondContact O-CB 3.45Å; T142-W146 PolarHBondContact O-N 3.46Å; Q143-W146 PolarHBondContact O-N 3.25Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.09Å; W146-R150 PolarHBondContact O-N 3.5Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.19Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.42Å
147E98.6Very high98.4Very high95 Ų9572 Ų7244%0.44436%0.361SS..Hα-helixtrans-64.6-48.5172.3-72.6168.4174.100111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.32Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.28Å; Q143-E147 PolarHBondContact NE2-OE1 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.4Å; Q143-E147 PolarHBondContact O-N 3.41Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.9Å; E147-R150 PolarHBondContact O-N 3.5Å
148A98.6Very high98.4Very high87 Ų8769.3 Ų69.372%0.71934%0.339SS*.Hα-helixtrans-60-36.317700000112.8R144R144-A148 WeakPolarHBondContact O-CB 3.26Å; R144-A148 PolarHBondContact O-N 3.36Å
149A98.3Very high98.5Very high56 Ų5669.2 Ų69.246%0.46334%0.338SS..THydrogen-bonded Turntrans-89.95.417800000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.12Å; K145-A149 PolarHBondContact O-N 2.75Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.09Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.9Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 2.89Å
150R98.2Very high98.5Very high157 Ų15774.4 Ų74.459%0.59236%0.362SS*.THydrogen-bonded Turntrans51.340.3-179.6-62.6174.7172.6-125.27.4113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.5Å; E147-R150 PolarHBondContact O-N 3.5Å; R150-A152 PolarHBondContact O-N 3.26Å; R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.84Å; R150-E153 IonicContact NE-OE1 3.48Å; R150-E153 IonicContact NH1-OE1 3.66Å; R150-E153 PolarHBondContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 2.76Å; R150-E153 PolarHBondContact O-N 2.91Å
151V98.6Very high98.5Very high16 Ų1671.8 Ų71.810%0.09736%0.355CS..Hα-helixtrans-62.7-32.9-177.2177.30000111.5W132 W146 A149 E153 Q154 R155W132-V151 HydrophobicContact CZ2-CB 4.4Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.43Å; W146-V151 HydrophobicContact CD2-CG1 4.19Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.42Å; A149-V151 HydrophobicContact CB-CG2 4.04Å; A149-V151 PolarHBondContact O-N 2.89Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.28Å; V151-Q154 PolarHBondContact O-N 3.36Å; V151-R155 HydrophobicContact CG1-CG 4.27Å; V151-R155 WeakPolarHBondContact O-CG 3.46Å; V151-R155 PolarHBondContact O-N 3.44Å
152A98.6Very high98.5Very high8 Ų872.2 Ų72.27%0.06636%0.358CS..Hα-helixtrans-59.1-39.5177.400000112.4L125 S130 W132 R150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 4Å; S130-A152 WeakPolarHBondContact O-CB 3.35Å; W132-A152 HydrophobicContact CZ2-CB 4.33Å; R150-A152 PolarHBondContact O-N 3.26Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.42Å; A152-R155 PolarHBondContact O-N 3.07Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.86Å
153E98.4Very high98.5Very high104 Ų10471.3 Ų71.349%0.48635%0.353SS..Hα-helixtrans-62.5-41178.1-61.9175.7-162.700111.3R150 V151 R156 A157R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.44Å; R150-E153 IonicContact CZ-OE1 2.84Å; R150-E153 IonicContact NE-OE1 3.48Å; R150-E153 IonicContact NH1-OE1 3.66Å; R150-E153 PolarHBondContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 2.76Å; R150-E153 PolarHBondContact O-N 2.91Å; V151-E153 VanDerWaalsContact C-N 3.3Å; V151-E153 PolarHBondContact O-N 3.28Å; E153-R156 PolarHBondContact O-N 3.28Å; E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 3.25Å
154Q98Very high98.5Very high121 Ų12169.9 Ų69.957%0.56535%0.346SS*.Hα-helixtrans-66.3-38.9176.5-59.5175.54200111.8V151 A152 Y158V151-Q154 PolarHBondContact O-N 3.36Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.42Å; Q154-Y158 PolarHBondContact O-N 2.91Å
155R98.5Very high98.5Very high73 Ų7367.8 Ų67.828%0.27534%0.343SS..Hα-helixtrans-68.6-44.3176.4-64.2-56.6178-145.3-5.2111.5D113 L125 W132 V151 A152 A157 Y158 L159D113-R155 WeakPolarHBondContact OD2-CD 3.35Å; D113-R155 WeakPolarHBondContact OD2-CG 3.45Å; D113-R155 IonicContact OD2-NE 2.84Å; D113-R155 PolarHBondContact OD2-NE 3.31Å; D113-R155 VanDerWaalsContact OD2-NE 3.15Å; L125-R155 HydrophobicContact CD2-CB 3.94Å; W132-R155 HydrophobicContact CH2-CG 4.27Å; W132-R155 HydrophobicContact CZ2-CG 4.5Å; V151-R155 HydrophobicContact CG1-CG 4.27Å; V151-R155 WeakPolarHBondContact O-CG 3.46Å; V151-R155 PolarHBondContact O-N 3.44Å; A152-R155 PolarHBondContact O-N 3.07Å; R155-A157 PolarHBondContact O-N 3.16Å; R155-Y158 PolarHBondContact O-N 3.28Å; R155-L159 HydrophobicContact CB-CD1 4.48Å; R155-L159 WeakPolarHBondContact O-CB 3.39Å; R155-L159 WeakPolarHBondContact O-CG 3.48Å; R155-L159 PolarHBondContact O-N 3.47Å
156R98.6Very high98.5Very high81 Ų8165 Ų6531%0.30633%0.329SS..Hα-helixtrans-55.8-49.7174.1-174.8-176.4-67.4-178.1-10.3111.2D128 L129 S130 A152 E153 Y158 L159 E160D128-R156 PolarHBondContact O-NH2 2.91Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 3.97Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; L129-R156 PolarHBondContact O-NE 3.18Å; L129-R156 PolarHBondContact O-NH2 3.23Å; S130-R156 PolarHBondContact OG-NH2 3.03Å; S130-R156 VanDerWaalsContact OG-NH2 3.15Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.86Å; E153-R156 PolarHBondContact O-N 3.28Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.44Å; R156-L159 PolarHBondContact O-N 2.89Å; R156-L159 VanDerWaalsContact O-N 3.09Å; R156-E160 HydrophobicContact CG-CG 4.08Å; R156-E160 WeakPolarHBondContact CG-OE1 3.36Å; R156-E160 WeakPolarHBondContact CG-OE2 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3.39Å
157A98.6Very high98.5Very high66 Ų6662 Ų6255%0.54532%0.318SS..Hα-helixtrans-57.4-40179.300000112.9E153 R155 G161E153-A157 WeakPolarHBondContact O-CB 3.45Å; E153-A157 PolarHBondContact O-N 3.25Å; R155-A157 PolarHBondContact O-N 3.16Å; A157-G161 PolarHBondContact O-N 3.24Å; A157-G161 VanDerWaalsContact O-N 3.14Å
158Y98.6Very high98.4Very high55 Ų5563.2 Ų63.222%0.21632%0.319CS..Hα-helixtrans-67.8-46.9173.8170.6-97.6000112.5Y98 Q154 R155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.8Å; Y98-Y158 HydrophobicContact CD2-CE1 3.8Å; Y98-Y158 AromaticContact CE2-CE1 3.74Å; Y98-Y158 HydrophobicContact CE2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CZ 3.94Å; Q154-Y158 PolarHBondContact O-N 2.91Å; R155-Y158 PolarHBondContact O-N 3.28Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.44Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.13Å; Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.41Å; Y158-L162 HydrophobicContact CE2-CB 4.08Å; Y158-L162 PolarHBondContact O-N 2.99Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.74Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.04Å
159L98.8Very high98.4Very high2 Ų264.7 Ų64.71%0.0131%0.306CS..Hα-helixtrans-68.2-36.8-174.2-70.1168.4000112.5G99 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.47Å; L125-L159 HydrophobicContact CD2-CD1 3.85Å; L129-L159 HydrophobicContact CD1-CB 4.49Å; L129-L159 HydrophobicContact CD2-CD1 3.89Å; R155-L159 HydrophobicContact CB-CD1 4.48Å; R155-L159 WeakPolarHBondContact O-CB 3.39Å; R155-L159 WeakPolarHBondContact O-CG 3.48Å; R155-L159 PolarHBondContact O-N 3.47Å; R156-L159 PolarHBondContact O-N 2.89Å; R156-L159 VanDerWaalsContact O-N 3.09Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å
160E98.4Very high98.3Very high109 Ų10962 Ų6251%0.50928%0.284SS..Hα-helixtrans-82.6-26.9177.6-68.6177.4170.200113.2L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.66Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.08Å; R156-E160 WeakPolarHBondContact CG-OE1 3.36Å; R156-E160 WeakPolarHBondContact CG-OE2 3.41Å; R156-E160 WeakPolarHBondContact O-CB 3.5Å; R156-E160 PolarHBondContact O-N 3.39Å
161G98.4Very high98.3Very high21 Ų2155.2 Ų55.222%0.21626%0.259CS..THydrogen-bonded Turntrans-104-98.9-179.300000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.24Å; A157-G161 VanDerWaalsContact O-N 3.14Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.13Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.09Å; G161-V164 PolarHBondContact O-N 3.12Å; G161-E165 PolarHBondContact O-N 3.04Å
162L98.3Very high98.2Very high69 Ų6960.2 Ų60.236%0.36128%0.281SS..Hα-helixtrans-52.9-37.3-169.6-70.8176.3000114Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.41Å; Y158-L162 HydrophobicContact CE2-CB 4.08Å; Y158-L162 PolarHBondContact O-N 2.99Å; L162-E165 PolarHBondContact O-N 3.04Å; L162-W166 WeakPolarHBondContact O-CB 3.39Å; L162-W166 PolarHBondContact O-N 2.89Å
163C98.6Very high98Very high0 Ų061.7 Ų61.70%029%0.288CS..Hα-helixtrans-60.7-48.8178.2-1700000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.21Å; M4-C163 WeakPolarHBondContact CE-O 3.42Å; M4-C163 VanDerWaalsContact CE-SG 3.53Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.22Å; C100-C163 PolarHBondContact N-SG 2.83Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 2.88Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.25Å; Y158-C163 HydrophobicContact CD1-CB 4.19Å; Y158-C163 HydrophobicContact CE1-CB 3.74Å; Y158-C163 WeakPolarHBondContact O-CB 3.22Å; Y158-C163 PolarHBondContact O-N 3.04Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.09Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.42Å
164V98.7Very high97.8Very high8 Ų856.8 Ų56.85%0.04827%0.266CS..Hα-helixtrans-67.2-42.3179.61750000110.9V102 G106 L108 L159 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.06Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.28Å; L108-V164 HydrophobicContact CB-CG2 4.01Å; L108-V164 HydrophobicContact CD1-CG2 3.94Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å; G161-V164 PolarHBondContact O-N 3.12Å; V164-L167 PolarHBondContact O-N 3.08Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.29Å
165E98.4Very high97.6Very high116 Ų11656.1 Ų56.154%0.54226%0.261SS..Hα-helixtrans-60.6-48.9178.5-69.9173.4-175.300112G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.04Å; L162-E165 PolarHBondContact O-N 3.04Å; E165-R168 PolarHBondContact O-N 3.14Å; E165-R169 PolarHBondContact O-N 3.12Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.3Very high97.1Very high58 Ų5860 Ų6022%0.2228%0.282CS..Hα-helixtrans-67.5-40.6178.5-81.8110.1000112.4M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.45Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.13Å; Y58-W166 AromaticContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CD2-CZ3 3.99Å; Y58-W166 HydrophobicContact CE2-CE3 4.48Å; Y58-W166 AromaticContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CH2 3.93Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.97Å; Y58-W166 HydrophobicContact CE2-CZ3 3.97Å; L162-W166 WeakPolarHBondContact O-CB 3.39Å; L162-W166 PolarHBondContact O-N 2.89Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.85Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; 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 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.37Å; W166-Y170 PolarHBondContact O-N 3.24Å
167L98.5Very high96.7Very high0 Ų060 Ų600%029%0.291CS..Hα-helixtrans-58.6-44.6175.3175.252.7000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.29Å; M4-L167 HydrophobicContact CE-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.28Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.28Å; C163-L167 WeakPolarHBondContact O-CB 3.38Å; C163-L167 PolarHBondContact O-N 3.42Å; V164-L167 PolarHBondContact O-N 3.08Å; L167-R169 PolarHBondContact O-N 3.32Å; L167-Y170 PolarHBondContact O-N 2.84Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.47Å
168R97.6Very high96.2Very high121 Ų12157.6 Ų57.646%0.45727%0.269SS..Hα-helixtrans-61-43.6175.7-71.8174.4-175.61782.1112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.3Å; G106-R168 VanDerWaalsContact O-CZ 3.27Å; G106-R168 PolarHBondContact O-NE 3.41Å; G106-R168 PolarHBondContact O-NH2 3.48Å; V164-R168 WeakPolarHBondContact O-CG 3.41Å; V164-R168 PolarHBondContact O-N 3.29Å; E165-R168 PolarHBondContact O-N 3.14Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 2.85Å; R168-L171 PolarHBondContact O-N 2.99Å; R168-E172 PolarHBondContact O-N 3.2Å
169R97.4Very high95.5Very high117 Ų11759.1 Ų59.144%0.44228%0.278SS..Hα-helixtrans-60.5-45.6176.2178.6174.5172.7100.1-5.1111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.71Å; E54-R169 IonicContact OE1-NE 2.78Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 3.11Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.65Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 PolarHBondContact OE2-NE 3.21Å; E54-R169 IonicContact OE2-NH2 3.72Å; E54-R169 PolarHBondContact OE2-NH2 2.7Å; E165-R169 PolarHBondContact O-N 3.12Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 PolarHBondContact O-N 2.92Å; L167-R169 PolarHBondContact O-N 3.32Å; R169-L171 PolarHBondContact O-N 2.88Å; R169-E172 PolarHBondContact O-N 3.36Å; R169-N173 PolarHBondContact O-N 3Å; R169-N173 PolarHBondContact O-OD1 3.02Å
170Y97.5Very high94.4Very high1 Ų168 Ų680%0.00431%0.312CS..Hα-helixtrans-66.8-36.7179.4-61.5-26.7000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.64Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; F32-Y170 HydrophobicContact CE2-CD2 4.15Å; F32-Y170 AromaticContact CE2-CE2 3.63Å; F32-Y170 HydrophobicContact CE2-CE2 3.63Å; F32-Y170 AromaticContact CE2-CZ 3.97Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.69Å; W50-Y170 HydrophobicContact CZ3-CG 3.69Å; I51-Y170 HydrophobicContact CD1-CD1 3.75Å; I51-Y170 HydrophobicContact CD1-CE1 3.32Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.4Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.47Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; 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 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.37Å; W166-Y170 PolarHBondContact O-N 3.24Å; L167-Y170 PolarHBondContact O-N 2.84Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.19Å; Y170-N173 PolarHBondContact O-N 2.9Å; Y170-G174 PolarHBondContact O-N 3.15Å
171L97.1Very high92.3Very high13 Ų1371.2 Ų71.27%0.06836%0.356CS..Hα-helixtrans-64.7-34.7173.7-73.1169000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 4.03Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å; V27-L171 HydrophobicContact CG1-CD2 4.05Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.48Å; L167-L171 PolarHBondContact O-N 3.47Å; R168-L171 PolarHBondContact O-N 2.99Å; R169-L171 PolarHBondContact O-N 2.88Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.94Å; L171-L178 HydrophobicContact CD2-CB 4.23Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; L171-Q179 PolarHBondContact O-NE2 3.06Å; L171-Q179 VanDerWaalsContact O-NE2 3.11Å
172E96Very high92Very high122 Ų12273.7 Ų73.757%0.5736%0.363SS*.Hα-helixtrans-72.5-48.2174.2-171.359.3-151.300111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.2Å; R169-E172 PolarHBondContact O-N 3.36Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 3.19Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.28Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 3.48Å
173N95.1Very high91.7Very high38 Ų3873.9 Ų73.920%0.20336%0.363CS..Hα-helixtrans-58.5-41.8177.7-64-5.1000111.8W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; W50-N173 HydrophobicContact CE3-CB 4.49Å; Q53-N173 PolarHBondContact NE2-ND2 2.86Å; Q53-N173 PolarHBondContact NE2-OD1 3.09Å; E54-N173 PolarHBondContact OE1-ND2 3.21Å; E54-N173 VanDerWaalsContact OE1-ND2 3.09Å; R169-N173 PolarHBondContact O-N 3Å; R169-N173 PolarHBondContact O-OD1 3.02Å; Y170-N173 PolarHBondContact O-N 2.9Å
174G94.7Very high91.3Very high2 Ų278.1 Ų78.12%0.02138%0.384CS..THydrogen-bonded Turntrans-98.113.8-176.300000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.15Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.28Å; G174-E176 PolarHBondContact O-N 3.22Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 2.71Å; G174-T177 PolarHBondContact O-OG1 3.05Å; G174-L178 PolarHBondContact O-N 3.39Å
175K92.9Very high90.8Very high106 Ų10682.2 Ų82.246%0.46140%0.403SS..Hα-helixtrans-49.6-42.7-170.7-176.3176.5-174.9173.70113.6L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 2.94Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 3.48Å; K175-T177 PolarHBondContact O-N 3.1Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 3.29Å
176E89.3Confident90.4Very high156 Ų15680.1 Ų80.173%0.72940%0.395SS*.Hα-helixtrans-64.7-18.5179.5-65.4-170.4172.500113.9G174 R180G174-E176 PolarHBondContact O-N 3.22Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 2.84Å; E176-R180 PolarHBondContact O-NH2 3.37Å
177T88.5Confident89.8Confident79 Ų7981.5 Ų81.549%0.48541%0.406SS..Hα-helixtrans-114.1-40.9-177.355.30000112.8G174 K175G174-T177 PolarHBondContact O-N 2.71Å; G174-T177 PolarHBondContact O-OG1 3.05Å; K175-T177 PolarHBondContact O-N 3.1Å
178L88.3Confident89.2Confident17 Ų1787.4 Ų87.49%0.08944%0.435CS..Hα-helixtrans-84.8-20.1-173.7-61.8172.9000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.37Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.32Å; T30-L178 HydrophobicContact CG2-CD2 4.21Å; W50-L178 HydrophobicContact CD2-CD1 4.48Å; W50-L178 HydrophobicContact CH2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.9Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å; L171-L178 HydrophobicContact CD2-CB 4.23Å; L171-L178 HydrophobicContact CD2-CD1 4.3Å; G174-L178 PolarHBondContact O-N 3.39Å
179Q84.8Confident88.6Confident87 Ų8784.8 Ų84.841%0.40743%0.434SS..THydrogen-bonded Turntrans-115.522-177.5-57.5-178.923.700112.6L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.06Å; L171-Q179 VanDerWaalsContact O-NE2 3.11Å; K175-Q179 WeakPolarHBondContact O-CB 3.36Å; K175-Q179 PolarHBondContact O-N 3.29Å; Q179-A181 PolarHBondContact O-N 3Å
180R76.4Confident87.8Confident189 Ų18982.1 Ų82.171%0.71343%0.433SS*.  trans-72121.2169.5-70-169.1-178.8177.28.4108.8E176E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.27Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 VanDerWaalsContact O-CZ 3.32Å; E176-R180 PolarHBondContact O-NE 2.84Å; E176-R180 PolarHBondContact O-NH2 3.37Å
181A53.3Low86.9Confident175 Ų17589.5 Ų89.5100%1.44647%0.472SS*.  trans-70.20171.700000111.6Q179Q179-A181 PolarHBondContact O-N 3Å

Retrieved 181 of 181 residues in 310.1 ms (Link to these results)

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