A0A060S186_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060S186, Species HUMAN (Homo sapiens, Human), Gene HLA-C, 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
1S94.4Very high98.2Very high94 Ų9434.9 Ų34.966%0.65719%0.191SC*.  01540-55.60000108V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å
2H97.8Very high98.2Very high43 Ų4333.6 Ų33.620%0.19919%0.187CC..EExtended strand (participates in β ladder)trans-138.2163179.2-67.7-76.5000110.1D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.22Å; H2-D28 IonicContact CE1-OD2 3.63Å; H2-D28 IonicContact CG-OD1 3.47Å; H2-D28 IonicContact CG-OD2 2.6Å; H2-D28 IonicContact ND1-OD1 3.61Å; H2-D28 IonicContact ND1-OD2 3.33Å; H2-D28 PolarHBondContact ND1-OD2 2.59Å; H2-D101 CarbonylContact O-C 3.45Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.89Å; H2-V102 PolarHBondContact O-N 2.89Å; H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.4Very high98.1Very high25 Ų2536.2 Ų36.218%0.17519%0.192CC..EExtended strand (participates in β ladder)trans-136.8152.3179.464.30000111.7V27 D28 C100 D101 L167S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.16Å; S3-D28 PolarHBondContact N-OD1 3.14Å; S3-D28 PolarHBondContact O-N 3.03Å; S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.36Å; S3-L167 WeakPolarHBondContact O-CD1 3.29Å
4M98.7Very high97.8Very high0 Ų037.4 Ų37.40%020%0.203CC..EExtended strand (participates in β ladder)trans-125.9125.7166.1-172.5170.461.300108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.04Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.02Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.45Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 2.92Å; M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.34Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.35Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.76Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å
5R98.7Very high97.5Very high46 Ų4640.9 Ų40.917%0.17425%0.251CS..EExtended strand (participates in β ladder)trans-131.3135.5-178.1-60.6-62.9-179.5105.510.1110.8F7 G25 Y26 M97 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.62Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; R5-Y26 PolarHBondContact N-O 3.2Å; R5-Y26 PolarHBondContact O-N 3.42Å; R5-M97 PolarHBondContact NH1-SD 2.63Å; R5-D101 IonicContact CZ-OD1 3.39Å; R5-D101 IonicContact NE-OD1 3.37Å; R5-D101 PolarHBondContact NE-OD1 2.94Å; R5-D101 IonicContact NH2-OD1 4Å; R5-D101 PolarHBondContact NH2-OD1 3.44Å; R5-D101 IonicContact NH2-OD2 3.63Å; R5-D101 PolarHBondContact NH2-OD2 3.25Å; R5-Y112 VanDerWaalsContact CZ-CD2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.91Å; R5-Y112 VanDerWaalsContact NH2-OH 3.14Å
6Y98.8Very high97.2Very high6 Ų651.7 Ų51.72%0.02429%0.286CS..EExtended strand (participates in β ladder)trans-113139.6168.8-69.4-92.9000109.3M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.13Å; M4-Y6 HydrophobicContact CG-CE2 4.04Å; M4-Y6 HydrophobicContact SD-CE2 4.02Å; Y6-Y8 HydrophobicContact CD1-CE1 4.35Å; Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.17Å; Y6-F32 HydrophobicContact CE1-CZ 4.02Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; Y6-V33 HydrophobicContact CE1-CG1 3.93Å; Y6-M97 WeakPolarHBondContact O-CA 3.07Å; Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.13Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.44Å
7F98.8Very high96.9Very high84 Ų8452.2 Ų52.237%0.36831%0.306SS..EExtended strand (participates in β ladder)trans-124.9118.4176.3-57.7-96.6000108.7R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.43Å; R5-F7 HydrophobicContact CB-CE2 3.62Å; R5-F7 HydrophobicContact CB-CZ 4.02Å; F7-A23 WeakPolarHBondContact O-CA 3.16Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.18Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.27Å; F7-Y26 AromaticContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.25Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.89Å
8Y98.8Very high96.8Very high8 Ų854.3 Ų54.33%0.03131%0.312CS..EExtended strand (participates in β ladder)trans-108.2142.1175.2-57.9-18.7000109.3Y6 F21 I22 A23 Y66 Q69 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.35Å; Y8-F21 HydrophobicContact CD1-CZ 4.22Å; Y8-F21 HydrophobicContact CD2-CE2 4.46Å; Y8-F21 HydrophobicContact CD2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.19Å; Y8-F21 AromaticContact CG-CZ 3.95Å; Y8-F21 HydrophobicContact CG-CZ 3.95Å; Y8-I22 CarbonylContact C-O 3.47Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.34Å; Y8-A23 HydrophobicContact CG-CB 4.31Å; Y8-Y66 HydrophobicContact CE1-CD1 4.12Å; Y8-Y66 AromaticContact CE1-CE1 3.84Å; Y8-Y66 HydrophobicContact CE1-CE1 3.84Å; Y8-Y66 AromaticContact CZ-CE1 4Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.36Å; Y8-Q69 HydrophobicContact CD2-CG 3.53Å; Y8-Q69 HydrophobicContact CE2-CB 4.32Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; Y8-Q69 HydrophobicContact CG-CG 4.47Å; Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; Y8-R96 PolarHBondContact N-O 3.23Å; Y8-R96 PolarHBondContact O-N 3.2Å; Y8-Y98 HydrophobicContact CD2-CE1 4.02Å; Y8-Y98 HydrophobicContact CE1-CE1 4.11Å; Y8-Y98 HydrophobicContact CE2-CD1 4.4Å; Y8-Y98 AromaticContact CE2-CE1 3.43Å; Y8-Y98 HydrophobicContact CE2-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CE1 3.51Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.81Å
9T98.9Very high96.8Very high35 Ų3552.6 Ų52.622%0.21530%0.304CS..EExtended strand (participates in β ladder)trans-139.7123.8177.3-65.20000108.2V11 F21 I22 I93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.03Å; T9-F21 WeakPolarHBondContact O-CA 3.25Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-I93 HydrophobicContact CG2-CD1 3.61Å; T9-I93 HydrophobicContact CG2-CG1 3.92Å; T9-I94 WeakPolarHBondContact CA-O 3.19Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å
10A98.8Very high96.9Very high1 Ų152 Ų521%0.00830%0.298CS..EExtended strand (participates in β ladder)trans-120.6124.7172.300000110.2H20 F21 D73 L77 I93 I94A10-H20 CarbonylContact C-O 3.44Å; A10-H20 VanDerWaalsContact CA-O 3.22Å; A10-H20 WeakPolarHBondContact CA-O 3.25Å; A10-F21 HydrophobicContact CB-CD2 4.13Å; A10-D73 HydrophobicContact CB-CB 3.62Å; A10-L77 HydrophobicContact CB-CD1 4.01Å; A10-I93 WeakPolarHBondContact O-CA 3.5Å; A10-I94 HydrophobicContact CB-CG2 3.73Å; A10-I94 PolarHBondContact N-O 2.85Å; A10-I94 PolarHBondContact O-N 2.82Å
11V98.6Very high97Very high42 Ų4249.6 Ų49.626%0.25528%0.284SS..EExtended strand (participates in β ladder)trans-114.8117.4-178.4-173.90000109.3T9 P19 H20 H92 I93T9-V11 HydrophobicContact CG2-CG2 4.03Å; V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; V11-H20 PolarHBondContact N-O 3.08Å; V11-H20 PolarHBondContact O-N 3.21Å; V11-H92 CarbonylContact C-O 3.49Å; V11-H92 WeakPolarHBondContact CA-O 3.22Å; V11-I93 HydrophobicContact CG2-CB 4.38Å; V11-I93 HydrophobicContact CG2-CD1 3.99Å; V11-I93 HydrophobicContact CG2-CG1 3.98Å
12S98.2Very high97.2Very high19 Ų1947.1 Ų47.113%0.13326%0.263CS..  trans-69.7142.117473.90000110.6S91 H92S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 2.81Å; S12-H92 PolarHBondContact N-O 2.76Å; S12-H92 PolarHBondContact OG-N 2.89Å; S12-H92 PolarHBondContact OG-O 3.36Å
13R96.6Very high97.3Very high67 Ų6745.1 Ų45.125%0.25325%0.253SS..  trans-132.576.4-177-58.3177.6-71.4-173-9.1110.3G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.76Å; R13-R16 HydrophobicContact CB-CB 4.01Å; R13-R16 PolarHBondContact O-N 2.97Å; R13-E18 PolarHBondContact NE-O 3.3Å; R13-E18 PolarHBondContact NH2-O 2.86Å; R13-D38 IonicContact CZ-OD1 2.7Å; R13-D38 IonicContact CZ-OD2 2.89Å; R13-D38 IonicContact NH1-OD1 3.18Å; R13-D38 IonicContact NH1-OD2 3.26Å; R13-D38 PolarHBondContact NH1-OD2 2.97Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.9Å; R13-D38 IonicContact NH2-OD2 2.76Å; R13-D38 PolarHBondContact NH2-OD2 2.7Å
14P94.3Very high97.3Very high54 Ų5445 Ų4535%0.35125%0.251SS..THydrogen-bonded Turntrans-50.3129.6-178.3-26.734.5000112R16 E88 G90P14-R16 PolarHBondContact O-N 2.72Å; P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å
15G92.8Very high97.3Very high90 Ų9045 Ų4593%0.92825%0.251SS*.THydrogen-bonded Turntrans73.81.2-178.100000115.9R13R13-G15 PolarHBondContact O-N 2.76Å
16R93Very high97.3Very high213 Ų21346.1 Ų46.180%0.80426%0.256SS*.SBendtrans-122.822.2-179.5-56.4-175.5-178.6179.50.6113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.01Å; R13-R16 PolarHBondContact O-N 2.97Å; P14-R16 PolarHBondContact O-N 2.72Å
17G92Very high97.3Very high61 Ų6145.9 Ų45.963%0.62926%0.255SS*.SBendtrans94.3-150.1176.300000113.8
18E94.9Very high97.2Very high89 Ų8943.6 Ų43.642%0.41625%0.247SC..SBendtrans-72.3155.8-176.9-65.7-56.7155.200112.8R13 H20 R74R13-E18 PolarHBondContact NE-O 3.3Å; R13-E18 PolarHBondContact NH2-O 2.86Å; E18-H20 PolarHBondContact O-N 3.41Å; E18-R74 VanDerWaalsContact CD-NH2 3.34Å; E18-R74 IonicContact OE1-CZ 2.63Å; E18-R74 IonicContact OE1-NE 3.53Å; E18-R74 PolarHBondContact OE1-NE 3.47Å; E18-R74 IonicContact OE1-NH1 3.47Å; E18-R74 IonicContact OE1-NH2 3.42Å; E18-R74 PolarHBondContact OE1-NH2 3.01Å; E18-R74 WeakPolarHBondContact OE2-CD 3.27Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 3.92Å; E18-R74 PolarHBondContact OE2-NE 2.98Å; E18-R74 IonicContact OE2-NH1 2.72Å; E18-R74 IonicContact OE2-NH2 3.75Å; E18-R74 PolarHBondContact OE2-NH2 3.04Å
19P97.4Very high97.1Very high23 Ų2350.9 Ų50.915%0.14929%0.286CS..PPolyproline II helixtrans-52.8137.8172.7-25.935.5000111.9V11 F21 R74 L77V11-P19 CarbonylContact O-C 3.54Å; V11-P19 WeakPolarHBondContact O-CA 3.47Å; V11-P19 WeakPolarHBondContact O-CB 3.49Å; P19-F21 PolarHBondContact O-N 3.4Å; P19-R74 HydrophobicContact CG-CB 4.24Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.73Å
20H98.6Very high97Very high40 Ų4051.9 Ų51.919%0.18529%0.293CS..EExtended strand (participates in β ladder)trans-74.4121.5171.9-174-166.4000108.4A10 V11 E18 D36 S37 D38A10-H20 CarbonylContact C-O 3.44Å; A10-H20 VanDerWaalsContact CA-O 3.22Å; A10-H20 WeakPolarHBondContact CA-O 3.25Å; V11-H20 PolarHBondContact N-O 3.08Å; V11-H20 PolarHBondContact O-N 3.21Å; E18-H20 PolarHBondContact O-N 3.41Å; H20-D36 IonicContact CD2-OD1 2.75Å; H20-D36 IonicContact CE1-OD1 3.83Å; H20-D36 IonicContact NE2-OD1 2.81Å; H20-D36 PolarHBondContact NE2-OD1 2.88Å; H20-D36 IonicContact NE2-OD2 3.6Å; H20-S37 PolarHBondContact CD2-OG 3.05Å; H20-D38 IonicContact CD2-OD1 2.69Å; H20-D38 IonicContact CD2-OD2 3.47Å; H20-D38 PolarHBondContact CD2-OD2 2.91Å; H20-D38 IonicContact CE1-OD2 2.94Å; H20-D38 IonicContact CG-OD2 3.26Å; H20-D38 IonicContact ND1-OD2 2.83Å; H20-D38 IonicContact NE2-OD2 3.19Å
21F98.8Very high97Very high2 Ų254.1 Ų54.11%0.00930%0.303CS..EExtended strand (participates in β ladder)trans-113125.7177.7176.5-91.6000110.9Y8 T9 A10 P19 A23 F35 S37 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.22Å; Y8-F21 HydrophobicContact CD2-CE2 4.46Å; Y8-F21 HydrophobicContact CD2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.19Å; Y8-F21 AromaticContact CG-CZ 3.95Å; Y8-F21 HydrophobicContact CG-CZ 3.95Å; T9-F21 WeakPolarHBondContact O-CA 3.25Å; A10-F21 HydrophobicContact CB-CD2 4.13Å; P19-F21 PolarHBondContact O-N 3.4Å; F21-A23 HydrophobicContact CE1-CB 3.73Å; F21-A23 HydrophobicContact CZ-CB 3.9Å; F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 AromaticContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CE1 4.19Å; F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 WeakPolarHBondContact O-CB 3.43Å; F21-S37 PolarHBondContact O-N 2.79Å; F21-S37 PolarHBondContact O-OG 3.26Å; F21-Q69 HydrophobicContact CE2-CB 4.28Å; F21-Q69 HydrophobicContact CE2-CG 3.73Å; F21-Q69 HydrophobicContact CZ-CB 3.99Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; F21-A70 HydrophobicContact CB-CB 3.78Å; F21-A70 HydrophobicContact CD1-CB 3.83Å; F21-A70 HydrophobicContact CD2-CB 4.1Å; F21-A70 HydrophobicContact CE1-CB 4.45Å; F21-A70 HydrophobicContact CG-CB 3.63Å; F21-D73 VanDerWaalsContact CE2-OD2 3.25Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.02Å
22I98.8Very high97Very high42 Ų4252.1 Ų52.122%0.21529%0.291CS..EExtended strand (participates in β ladder)trans-121135.2172.9-61.3174.1000108.2Y8 T9 V24 F35Y8-I22 CarbonylContact C-O 3.47Å; Y8-I22 WeakPolarHBondContact CA-O 3.47Å; T9-I22 PolarHBondContact N-O 2.94Å; T9-I22 PolarHBondContact O-N 2.82Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å
23A98.8Very high97Very high0 Ų051.2 Ų51.20%028%0.284CS..EExtended strand (participates in β ladder)trans-124136.2168.500000110.3F7 Y8 F21 R34 F35 Y66F7-A23 WeakPolarHBondContact O-CA 3.16Å; Y8-A23 HydrophobicContact CD1-CB 3.28Å; Y8-A23 HydrophobicContact CE1-CB 3.34Å; Y8-A23 HydrophobicContact CG-CB 4.31Å; F21-A23 HydrophobicContact CE1-CB 3.73Å; F21-A23 HydrophobicContact CZ-CB 3.9Å; A23-R34 CarbonylContact O-C 3.6Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 2.98Å; A23-F35 PolarHBondContact O-N 2.93Å; A23-Y66 HydrophobicContact CB-CD1 3.57Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.33Å
24V98.9Very high97.1Very high22 Ų2251.7 Ų51.713%0.13329%0.286CS..EExtended strand (participates in β ladder)trans-133.5146173.4-62.80000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.54Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.17Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.33Å; F7-V24 PolarHBondContact N-O 2.84Å; F7-V24 PolarHBondContact O-N 3.18Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; V24-R34 HydrophobicContact CG1-CG 4.24Å
25G98.8Very high97.3Very high0 Ų049.3 Ų49.30%027%0.27CS..EExtended strand (participates in β ladder)trans-127.8142.6177.400000111.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; G25-Q31 WeakPolarHBondContact O-CA 3.43Å; G25-Q31 WeakPolarHBondContact O-CG 3.2Å; G25-F32 VanDerWaalsContact C-CE1 3.42Å; G25-F32 VanDerWaalsContact O-CD1 3.23Å; G25-F32 WeakPolarHBondContact O-CD1 3.38Å; G25-F32 PolarHBondContact O-N 3.42Å; G25-V33 PolarHBondContact N-O 3.2Å; G25-V33 PolarHBondContact O-N 2.79Å
26Y98.8Very high97.6Very high71 Ų7146.6 Ų46.628%0.27824%0.235SC..EExtended strand (participates in β ladder)trans-126.8141.4-178.1-71.5-99.7000110.3M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.02Å; R5-Y26 PolarHBondContact N-O 3.2Å; R5-Y26 PolarHBondContact O-N 3.42Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.27Å; F7-Y26 AromaticContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CD2 3.96Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.17Å; V24-Y26 HydrophobicContact CG2-CD2 4.48Å; V24-Y26 HydrophobicContact CG2-CE2 3.81Å; Y26-T30 WeakPolarHBondContact CA-O 3.25Å; Y26-Q31 HydrophobicContact CD1-CB 3.95Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.16Å; Y26-Q31 HydrophobicContact CE2-CB 4.38Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å
27V98.5Very high97.8Very high0 Ų038 Ų380%021%0.207CC..EExtended strand (participates in β ladder)trans-110.8119.5158.4174.70000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.55Å; S3-V27 WeakPolarHBondContact O-CA 3.16Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 3.29Å; V27-T30 PolarHBondContact N-O 3.11Å; V27-T30 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.3Å; V27-L171 HydrophobicContact CG1-CD2 4Å; V27-L171 HydrophobicContact CG1-CG 4.46Å; V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.43Å; V27-L178 HydrophobicContact CG1-CD1 3.82Å; V27-L178 HydrophobicContact CG1-CD2 4.28Å
28D97Very high98.1Very high37 Ų3739 Ų3920%0.19820%0.198CC..THydrogen-bonded Turntrans48.5-126.2-163.7-54.7-41.2000109.9H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.22Å; H2-D28 IonicContact CE1-OD2 3.63Å; H2-D28 IonicContact CG-OD1 3.47Å; H2-D28 IonicContact CG-OD2 2.6Å; H2-D28 IonicContact ND1-OD1 3.61Å; H2-D28 IonicContact ND1-OD2 3.33Å; H2-D28 PolarHBondContact ND1-OD2 2.59Å; S3-D28 PolarHBondContact N-OD1 3.14Å; S3-D28 PolarHBondContact O-N 3.03Å; D28-T30 VanDerWaalsContact C-N 3.34Å
29D96Very high98.2Very high160 Ų16036.4 Ų36.486%0.85619%0.192SC*.THydrogen-bonded Turntrans-93.510179.6-58-56.7000113.3V27V27-D29 PolarHBondContact O-N 3.29Å
30T97.8Very high98.2Very high56 Ų5640.9 Ų40.934%0.34423%0.231SC..EExtended strand (participates in β ladder)trans-103.6114.7-177.4-570000111.6Y26 V27 D28 F32 L178Y26-T30 WeakPolarHBondContact CA-O 3.25Å; V27-T30 PolarHBondContact N-O 3.11Å; V27-T30 PolarHBondContact O-N 2.9Å; D28-T30 VanDerWaalsContact C-N 3.34Å; T30-F32 PolarHBondContact O-N 2.92Å; T30-L178 HydrophobicContact CG2-CD2 4.18Å
31Q98.3Very high98.1Very high48 Ų4842.7 Ų42.722%0.22425%0.248CC..EExtended strand (participates in β ladder)trans-66.1128.8173.4-166.3-175.45.400110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; G25-Q31 WeakPolarHBondContact O-CA 3.43Å; G25-Q31 WeakPolarHBondContact O-CG 3.2Å; Y26-Q31 HydrophobicContact CD1-CB 3.95Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.16Å; Y26-Q31 HydrophobicContact CE2-CB 4.38Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å; Q31-V33 PolarHBondContact NE2-O 2.99Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.28Å
32F98.4Very high98Very high0 Ų044.3 Ų44.30%026%0.259CS..EExtended strand (participates in β ladder)trans-120.2-19.6179.878.3-88.4000114.2M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.45Å; Y6-F32 HydrophobicContact CE1-CZ 4.02Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; G25-F32 VanDerWaalsContact C-CE1 3.42Å; G25-F32 VanDerWaalsContact O-CD1 3.23Å; G25-F32 WeakPolarHBondContact O-CD1 3.38Å; G25-F32 PolarHBondContact O-N 3.42Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 4.02Å; T30-F32 PolarHBondContact O-N 2.92Å; F32-R47 PolarHBondContact O-N 3.41Å; F32-A48 HydrophobicContact CB-CB 4.21Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 HydrophobicContact CD1-CH2 4.06Å; F32-W50 HydrophobicContact CD2-CH2 4Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.22Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; F32-V51 HydrophobicContact CB-CG1 4.41Å; F32-V51 HydrophobicContact CD2-CB 4.38Å; F32-V51 HydrophobicContact CD2-CG1 4.44Å; F32-V51 HydrophobicContact CD2-CG2 4.07Å; F32-V51 VanDerWaalsContact O-CG1 3.26Å; F32-V51 WeakPolarHBondContact O-CG1 3.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.4Å; F32-Y170 AromaticContact CE2-CE2 3.76Å; F32-Y170 HydrophobicContact CE2-CE2 3.76Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.29Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.5Very high98Very high0 Ų049.2 Ų49.20%028%0.275CS..EExtended strand (participates in β ladder)trans-141.3147.7179.164.40000111.8Y6 V24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 3.93Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; G25-V33 PolarHBondContact N-O 3.2Å; G25-V33 PolarHBondContact O-N 2.79Å; Q31-V33 PolarHBondContact NE2-O 2.99Å; V33-E45 WeakPolarHBondContact CA-O 3.35Å; V33-W59 HydrophobicContact CG2-CZ3 4.02Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.36Å; V33-Y66 HydrophobicContact CG2-CE2 4.22Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.49Å
34R98.6Very high98Very high77 Ų7749.5 Ų49.529%0.29128%0.278SS..EExtended strand (participates in β ladder)trans-137.5146.2170.6-177.6176.9173.893.24.7110.1A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.6Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; V24-R34 HydrophobicContact CG1-CG 4.24Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NH2-OD2 3.64Å; R34-D36 PolarHBondContact NH2-OD2 3.27Å; R34-E45 PolarHBondContact N-O 3.14Å; R34-E45 PolarHBondContact O-N 2.8Å; R34-R47 HydrophobicContact CB-CG 3.82Å
35F98.8Very high97.9Very high4 Ų452 Ų522%0.01829%0.288CS..EExtended strand (participates in β ladder)trans-134.7141.4163.6173.7-81.3000108.4F21 I22 A23 P42 R43 T63 Y66 K67F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.74Å; F21-F35 HydrophobicContact CD1-CE1 3.74Å; F21-F35 AromaticContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 3.86Å; F21-F35 HydrophobicContact CE1-CE1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.29Å; A23-F35 HydrophobicContact CB-CB 4.2Å; A23-F35 PolarHBondContact N-O 2.98Å; A23-F35 PolarHBondContact O-N 2.93Å; F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.7Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.49Å; F35-T63 HydrophobicContact CE2-CG2 4.47Å; F35-Y66 HydrophobicContact CB-CD1 4.44Å; F35-Y66 HydrophobicContact CB-CD2 3.49Å; F35-Y66 VanDerWaalsContact CB-CD2 3.49Å; F35-Y66 HydrophobicContact CB-CE2 3.96Å; F35-Y66 HydrophobicContact CB-CG 3.78Å; F35-Y66 HydrophobicContact CD1-CG 4.4Å; F35-Y66 AromaticContact CD2-CD2 3.69Å; F35-Y66 HydrophobicContact CD2-CD2 3.69Å; F35-Y66 HydrophobicContact CD2-CG 4.02Å; F35-Y66 AromaticContact CG-CD2 3.75Å; F35-Y66 HydrophobicContact CG-CD2 3.75Å; F35-Y66 AromaticContact CG-CG 3.81Å; F35-Y66 HydrophobicContact CG-CG 3.81Å; F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.13Å
36D98.7Very high97.9Very high34 Ų3454.2 Ų54.218%0.18230%0.302CS..EExtended strand (participates in β ladder)trans-136.5119.8178.8-163.4-37000109.3H20 R34 D38 A39H20-D36 IonicContact CD2-OD1 2.75Å; H20-D36 IonicContact CE1-OD1 3.83Å; H20-D36 IonicContact NE2-OD1 2.81Å; H20-D36 PolarHBondContact NE2-OD1 2.88Å; H20-D36 IonicContact NE2-OD2 3.6Å; R34-D36 IonicContact CZ-OD2 2.72Å; R34-D36 IonicContact NH2-OD2 3.64Å; R34-D36 PolarHBondContact NH2-OD2 3.27Å; D36-D38 PolarHBondContact O-N 3.25Å; D36-D38 PolarHBondContact OD1-N 3.32Å; D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.31Å
37S98.4Very high97.8Very high33 Ų3357.6 Ų57.623%0.23131%0.314CS..THydrogen-bonded Turntrans-69.6-21-177.771.20000113.6H20 F21 P42H20-S37 PolarHBondContact CD2-OG 3.05Å; F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 WeakPolarHBondContact O-CB 3.43Å; F21-S37 PolarHBondContact O-N 2.79Å; F21-S37 PolarHBondContact O-OG 3.26Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å
38D97.8Very high97.7Very high80 Ų8057.8 Ų57.843%0.42832%0.316SS..THydrogen-bonded Turntrans-91-3.7-179-74.75.7000112.3R13 H20 D36R13-D38 IonicContact CZ-OD1 2.7Å; R13-D38 IonicContact CZ-OD2 2.89Å; R13-D38 IonicContact NH1-OD1 3.18Å; R13-D38 IonicContact NH1-OD2 3.26Å; R13-D38 PolarHBondContact NH1-OD2 2.97Å; R13-D38 IonicContact NH2-OD1 2.82Å; R13-D38 PolarHBondContact NH2-OD1 2.9Å; R13-D38 IonicContact NH2-OD2 2.76Å; R13-D38 PolarHBondContact NH2-OD2 2.7Å; H20-D38 IonicContact CD2-OD1 2.69Å; H20-D38 IonicContact CD2-OD2 3.47Å; H20-D38 PolarHBondContact CD2-OD2 2.91Å; H20-D38 IonicContact CE1-OD2 2.94Å; H20-D38 IonicContact CG-OD2 3.26Å; H20-D38 IonicContact ND1-OD2 2.83Å; H20-D38 IonicContact NE2-OD2 3.19Å; D36-D38 PolarHBondContact O-N 3.25Å; D36-D38 PolarHBondContact OD1-N 3.32Å
39A97.5Very high97.7Very high36 Ų3660.9 Ų60.930%0.29834%0.338SS..SBendtrans-61.3149.5173.400000111.1D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.34Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.31Å; A39-S41 PolarHBondContact O-N 2.77Å; A39-S41 VanDerWaalsContact O-N 3.14Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å
40A97Very high97.7Very high117 Ų11754 Ų5497%0.96730%0.3SS*.SBendtrans-58.6-30.2178.900000113.1
41S96.3Very high97.6Very high77 Ų7751.3 Ų51.354%0.53828%0.284SS..SBendtrans-133.488.1172-168.50000109.5A39 R43A39-S41 PolarHBondContact O-N 2.77Å; A39-S41 VanDerWaalsContact O-N 3.14Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.08Å
42P97.4Very high97.4Very high36 Ų3654.8 Ų54.823%0.23430%0.3CS..  trans-65.4110.5-175.2-24.335.6000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.7Å; S37-P42 WeakPolarHBondContact O-CG 3.34Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.25Å; A39-P42 WeakPolarHBondContact O-CG 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.26Å
43R98Very high97.2Very high146 Ų14660.6 Ų60.655%0.55133%0.327SS*.  trans-147.5161.4177.463.9-176.1171.3178.6-2.3111.3F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.49Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-R43 VanDerWaalsContact O-N 3.08Å; R43-E45 HydrophobicContact CG-CG 4.25Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44G97.8Very high97.1Very high6 Ų661.2 Ų61.26%0.06233%0.33CS..  trans-67.7129.6169.900000109.7T63G44-T63 PolarHBondContact N-OG1 2.87Å
45E97.6Very high97Very high74 Ų7459 Ų5935%0.34633%0.331SS..EExtended strand (participates in β ladder)trans-119.7134.6-177.3-64.1-176.315900110.6V33 R34 R43V33-E45 WeakPolarHBondContact CA-O 3.35Å; R34-E45 PolarHBondContact N-O 3.14Å; R34-E45 PolarHBondContact O-N 2.8Å; R43-E45 HydrophobicContact CG-CG 4.25Å
46P97.9Very high96.9Very high46 Ų4662.8 Ų62.830%0.29936%0.356SS..EExtended strand (participates in β ladder)trans-65.9140.8173.428.4-33.8000110.5V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.66Å; P46-E52 HydrophobicContact CB-CG 3.73Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.74Å; P46-W59 HydrophobicContact CG-CH2 4.26Å; P46-W59 HydrophobicContact CG-CZ2 4.17Å
47R98Very high96.9Very high142 Ų14268 Ų6854%0.53638%0.379SS..  trans-120.70.5174.8-57.8-58.5-59.6170.41.9112.9Q31 F32 R34Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.28Å; F32-R47 PolarHBondContact O-N 3.41Å; R34-R47 HydrophobicContact CB-CG 3.82Å
48A96.4Very high96.8Very high5 Ų566.9 Ų66.94%0.04137%0.37CS..SBendtrans-141.2143.2175.100000110.8F32 W50 V51F32-A48 HydrophobicContact CB-CB 4.21Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 3.4Å; A48-V51 WeakPolarHBondContact O-CG1 3.27Å; A48-V51 PolarHBondContact O-N 3.03Å
49P96.1Very high96.8Very high101 Ų10164.8 Ų64.866%0.65636%0.356SS*.Hα-helixtrans-58.7-35.6-175.5-26.534.6000114V51 E52P49-V51 PolarHBondContact O-N 3.01Å; P49-E52 WeakPolarHBondContact O-CB 3.47Å; P49-E52 PolarHBondContact O-N 3.43Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W95.5Very high96.9Very high16 Ų1668.2 Ų68.26%0.06137%0.369CS..Hα-helixtrans-71.3-11.1-176.154-105.9000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.22Å; V27-W50 HydrophobicContact CB-CZ2 4.36Å; V27-W50 HydrophobicContact CG2-CH2 3.81Å; V27-W50 HydrophobicContact CG2-CZ2 4.44Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 HydrophobicContact CD1-CH2 4.06Å; F32-W50 HydrophobicContact CD2-CH2 4Å; F32-W50 HydrophobicContact CD2-CZ3 4.23Å; F32-W50 AromaticContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CH2 3.49Å; F32-W50 VanDerWaalsContact CG-CH2 3.49Å; F32-W50 HydrophobicContact CG-CZ2 4.22Å; F32-W50 HydrophobicContact CG-CZ3 4.17Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 3.4Å; W50-Q53 WeakPolarHBondContact O-CG 3.5Å; W50-Y170 HydrophobicContact CE3-CD1 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; W50-N173 HydrophobicContact CB-CB 4.37Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å
51V96.8Very high96.9Very high0 Ų067.7 Ų67.70%034%0.343CS..Hα-helixtrans-96.6-15.2172.171.40000112.2F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.41Å; F32-V51 HydrophobicContact CD2-CB 4.38Å; F32-V51 HydrophobicContact CD2-CG1 4.44Å; F32-V51 HydrophobicContact CD2-CG2 4.07Å; F32-V51 VanDerWaalsContact O-CG1 3.26Å; F32-V51 WeakPolarHBondContact O-CG1 3.37Å; P46-V51 HydrophobicContact CB-CG1 3.66Å; A48-V51 WeakPolarHBondContact O-CG1 3.27Å; A48-V51 PolarHBondContact O-N 3.03Å; P49-V51 PolarHBondContact O-N 3.01Å; V51-Q53 PolarHBondContact O-N 3.27Å; V51-E54 HydrophobicContact CG2-CG 3.93Å; V51-E54 WeakPolarHBondContact O-CB 3.47Å; V51-E54 WeakPolarHBondContact O-CG 3.46Å; V51-E54 PolarHBondContact O-N 3.43Å; V51-Y58 HydrophobicContact CG2-CE1 4.24Å; V51-W59 HydrophobicContact CG1-CH2 4.09Å; V51-W59 HydrophobicContact CG1-CZ2 4.28Å; V51-W59 HydrophobicContact CG2-CH2 3.94Å; V51-W59 HydrophobicContact CG2-CZ2 3.96Å; V51-W59 WeakPolarHBondContact O-CZ2 3.23Å; V51-Y170 HydrophobicContact CG2-CE1 4.36Å
52E94.9Very high97Very high121 Ų12164.3 Ų64.357%0.56532%0.318SS*.Hα-helixtrans-63.4-24.4178.8-64.9178.8-167.700112.7P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.73Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P49-E52 WeakPolarHBondContact O-CB 3.47Å; P49-E52 PolarHBondContact O-N 3.43Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 3.02Å
53Q94.2Very high97Very high122 Ų12263 Ų6357%0.5731%0.31SS*.THydrogen-bonded Turntrans-71.1-9.8174.665.1177.23800114.2W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.5Å; V51-Q53 PolarHBondContact O-N 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 2.63Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.1Å
54E96.4Very high97Very high13 Ų1361 Ų616%0.06131%0.307CS..SBendtrans-68.8135.8172.8-65-62149.800110.5V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.93Å; V51-E54 WeakPolarHBondContact O-CB 3.47Å; V51-E54 WeakPolarHBondContact O-CG 3.46Å; V51-E54 PolarHBondContact O-N 3.43Å; E52-E54 PolarHBondContact O-N 3.02Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; E54-W59 PolarHBondContact O-NE1 2.69Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; E54-R169 IonicContact OE1-CZ 3.68Å; E54-R169 VanDerWaalsContact OE1-CZ 3.26Å; E54-R169 IonicContact OE1-NE 2.9Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 3.7Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.89Å; E54-R169 IonicContact OE2-NE 3.6Å; E54-R169 PolarHBondContact OE2-NE 3.01Å; E54-R169 IonicContact OE2-NH2 3.29Å; E54-R169 PolarHBondContact OE2-NH2 3.19Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å
55G95.9Very high97Very high30 Ų3064 Ų6431%0.30932%0.318SS..  trans-70.7170.2-175.300000114.5E57 Y58 W59G55-E57 PolarHBondContact O-N 2.83Å; G55-Y58 WeakPolarHBondContact O-CB 3.31Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.3Å; G55-W59 PolarHBondContact O-N 3.01Å
56P96.8Very high97.1Very high84 Ų8460.4 Ų60.455%0.54530%0.301SS..Hα-helixtrans-57.8-34.8-178.523.1-32.3000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 3.21Å; P56-W59 VanDerWaalsContact O-N 3.14Å; P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.1Å
57E97.6Very high97.1Very high143 Ų14362.5 Ų62.567%0.66831%0.306SS*.Hα-helixtrans-63.8-32.5179.5-59.378.8-173.500112.4G55 R61G55-E57 PolarHBondContact O-N 2.83Å; E57-R61 VanDerWaalsContact O-CB 3.28Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å; E57-R61 VanDerWaalsContact O-N 3.12Å
58Y97.4Very high97.1Very high9 Ų963.6 Ų63.64%0.03531%0.31CS..Hα-helixtrans-65.1-51.1173.4168.8-92.8000110.1V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.12Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.01Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.23Å; E54-Y58 HydrophobicContact CG-CG 4.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.31Å; G55-Y58 PolarHBondContact O-N 3.01Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.26Å; P56-Y58 PolarHBondContact O-N 2.81Å; Y58-D60 PolarHBondContact O-N 3.24Å; Y58-R61 PolarHBondContact O-N 3.19Å; Y58-E62 HydrophobicContact CD1-CG 4.36Å; Y58-E62 HydrophobicContact CD2-CG 4.24Å; Y58-E62 HydrophobicContact CE1-CG 3.91Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 3.09Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.25Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 3.72Å; Y58-W166 HydrophobicContact CE2-CZ3 3.72Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 3.26Å
59W98Very high97.2Very high37 Ų3764.5 Ų64.514%0.1431%0.313CS..Hα-helixtrans-65.3-38-177.5-67.4112.1000113V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 4.02Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.74Å; P46-W59 HydrophobicContact CG-CH2 4.26Å; P46-W59 HydrophobicContact CG-CZ2 4.17Å; V51-W59 HydrophobicContact CG1-CH2 4.09Å; V51-W59 HydrophobicContact CG1-CZ2 4.28Å; V51-W59 HydrophobicContact CG2-CH2 3.94Å; V51-W59 HydrophobicContact CG2-CZ2 3.96Å; V51-W59 WeakPolarHBondContact O-CZ2 3.23Å; E54-W59 PolarHBondContact O-NE1 2.69Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.3Å; G55-W59 PolarHBondContact O-N 3.01Å; P56-W59 PolarHBondContact O-N 3.21Å; P56-W59 VanDerWaalsContact O-N 3.14Å; W59-T63 WeakPolarHBondContact O-CB 3.26Å; W59-T63 PolarHBondContact O-N 2.94Å; W59-T63 PolarHBondContact O-OG1 2.64Å
60D98.1Very high97.3Very high107 Ų10760.6 Ų60.657%0.57229%0.289SS*.Hα-helixtrans-62.9-46.9173.8-76.5-19.8000110.8P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.38Å; P56-D60 PolarHBondContact O-N 3.1Å; Y58-D60 PolarHBondContact O-N 3.24Å; D60-T63 PolarHBondContact O-N 2.86Å; D60-Q64 VanDerWaalsContact O-CG 3.3Å; D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.29Å
61R97.6Very high97.4Very high107 Ų10764.8 Ų64.840%0.40431%0.309SS..Hα-helixtrans-63.3-45.3178.9-172.6-175.567.1-162-5.6112.1E57 Y58 Q64 K65E57-R61 VanDerWaalsContact O-CB 3.28Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å; E57-R61 VanDerWaalsContact O-N 3.12Å; Y58-R61 PolarHBondContact O-N 3.19Å; R61-Q64 PolarHBondContact O-N 3.47Å; R61-K65 WeakPolarHBondContact O-CG 3.26Å; R61-K65 PolarHBondContact O-N 2.83Å
62E97.7Very high97.5Very high5 Ų568.3 Ų68.32%0.02333%0.331CS..Hα-helixtrans-64.6-42.8177.5-66.6-48.4114.300111.1Y58 Q64 K65 Y66Y58-E62 HydrophobicContact CD1-CG 4.36Å; Y58-E62 HydrophobicContact CD2-CG 4.24Å; Y58-E62 HydrophobicContact CE1-CG 3.91Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 WeakPolarHBondContact O-CG 3.36Å; Y58-E62 PolarHBondContact O-N 3.09Å; E62-Q64 VanDerWaalsContact C-N 3.33Å; E62-Q64 PolarHBondContact O-N 3.32Å; E62-K65 WeakPolarHBondContact O-CB 3.48Å; E62-K65 PolarHBondContact O-N 2.83Å; E62-K65 VanDerWaalsContact O-N 3.1Å; E62-K65 IonicContact OE1-NZ 2.86Å; E62-K65 PolarHBondContact OE1-NZ 3.04Å; E62-K65 IonicContact OE2-NZ 2.64Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.32Å; E62-Y66 PolarHBondContact O-N 3.16Å
63T98.5Very high97.6Very high10 Ų1062.7 Ų62.76%0.06131%0.305CS..Hα-helixtrans-56.9-45174.5-63.30000112F35 R43 G44 W59 D60 K65 Y66 K67F35-T63 HydrophobicContact CE2-CG2 4.47Å; R43-T63 HydrophobicContact CB-CG2 4.18Å; G44-T63 PolarHBondContact N-OG1 2.87Å; W59-T63 WeakPolarHBondContact O-CB 3.26Å; W59-T63 PolarHBondContact O-N 2.94Å; W59-T63 PolarHBondContact O-OG1 2.64Å; D60-T63 PolarHBondContact O-N 2.86Å; T63-K65 VanDerWaalsContact C-N 3.35Å; T63-K65 PolarHBondContact O-N 3.39Å; T63-Y66 PolarHBondContact O-N 3.04Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.48Å
64Q98.4Very high97.8Very high104 Ų10459.8 Ų59.849%0.48629%0.288SS..Hα-helixtrans-67.1-34.3177.5-68.3-59.6-26.600112.6D60 R61 E62 R68D60-Q64 VanDerWaalsContact O-CG 3.3Å; D60-Q64 WeakPolarHBondContact O-CG 3.4Å; D60-Q64 PolarHBondContact O-N 3.29Å; R61-Q64 PolarHBondContact O-N 3.47Å; E62-Q64 VanDerWaalsContact C-N 3.33Å; E62-Q64 PolarHBondContact O-N 3.32Å; Q64-R68 WeakPolarHBondContact O-CB 3.19Å; Q64-R68 WeakPolarHBondContact O-CG 3.43Å; Q64-R68 PolarHBondContact O-N 2.04Å
65K97.6Very high97.9Very high67 Ų6762.7 Ų62.729%0.29131%0.307SS..Hα-helixtrans-63-48.1172.5-72.9173.1-178.3172.10111.3R61 E62 T63 K67 R68 Q69R61-K65 WeakPolarHBondContact O-CG 3.26Å; R61-K65 PolarHBondContact O-N 2.83Å; E62-K65 WeakPolarHBondContact O-CB 3.48Å; E62-K65 PolarHBondContact O-N 2.83Å; E62-K65 VanDerWaalsContact O-N 3.1Å; E62-K65 IonicContact OE1-NZ 2.86Å; E62-K65 PolarHBondContact OE1-NZ 3.04Å; E62-K65 IonicContact OE2-NZ 2.64Å; T63-K65 VanDerWaalsContact C-N 3.35Å; T63-K65 PolarHBondContact O-N 3.39Å; K65-K67 PolarHBondContact O-N 3.03Å; K65-R68 PolarHBondContact O-N 2.81Å; K65-Q69 PolarHBondContact O-N 3.43Å
66Y98.6Very high98Very high0 Ų062.7 Ų62.70%030%0.303CS..Hα-helixtrans-61.4-42.9178.3-61.1-45.6000112.2Y8 A23 V33 F35 E62 T63 R68 Q69 A70Y8-Y66 HydrophobicContact CE1-CD1 4.12Å; Y8-Y66 AromaticContact CE1-CE1 3.84Å; Y8-Y66 HydrophobicContact CE1-CE1 3.84Å; Y8-Y66 AromaticContact CZ-CE1 4Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.36Å; A23-Y66 HydrophobicContact CB-CD1 3.57Å; A23-Y66 HydrophobicContact CB-CE1 3.67Å; A23-Y66 HydrophobicContact CB-CG 4.33Å; V33-Y66 WeakPolarHBondContact CG1-OH 3.36Å; V33-Y66 HydrophobicContact CG2-CE2 4.22Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.49Å; F35-Y66 HydrophobicContact CB-CD1 4.44Å; F35-Y66 HydrophobicContact CB-CD2 3.49Å; F35-Y66 VanDerWaalsContact CB-CD2 3.49Å; F35-Y66 HydrophobicContact CB-CE2 3.96Å; F35-Y66 HydrophobicContact CB-CG 3.78Å; F35-Y66 HydrophobicContact CD1-CG 4.4Å; F35-Y66 AromaticContact CD2-CD2 3.69Å; F35-Y66 HydrophobicContact CD2-CD2 3.69Å; F35-Y66 HydrophobicContact CD2-CG 4.02Å; F35-Y66 AromaticContact CG-CD2 3.75Å; F35-Y66 HydrophobicContact CG-CD2 3.75Å; F35-Y66 AromaticContact CG-CG 3.81Å; F35-Y66 HydrophobicContact CG-CG 3.81Å; E62-Y66 HydrophobicContact CB-CE2 3.98Å; E62-Y66 WeakPolarHBondContact O-CD2 3.32Å; E62-Y66 PolarHBondContact O-N 3.16Å; T63-Y66 PolarHBondContact O-N 3.04Å; Y66-R68 PolarHBondContact O-N 2.81Å; Y66-Q69 PolarHBondContact O-N 2.99Å; Y66-A70 WeakPolarHBondContact O-CB 3.13Å; Y66-A70 PolarHBondContact O-N 3.36Å
67K98.4Very high98.1Very high90 Ų9059.1 Ų59.139%0.39128%0.279SS..Hα-helixtrans-62.3-41.2176.1-73.4179.6178.6178.80112.8F35 P42 T63 K65 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.34Å; F35-K67 HydrophobicContact CZ-CG 4.13Å; P42-K67 WeakPolarHBondContact O-CE 3.26Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 3.48Å; K65-K67 PolarHBondContact O-N 3.03Å; K67-A70 PolarHBondContact O-N 2.84Å; K67-Q71 PolarHBondContact O-N 2.83Å
68R98.4Very high98Very high164 Ų16458.7 Ų58.762%0.61927%0.271SS*.Hα-helixtrans-64.7-45.5174.9-75.4-173.6-64.9-174.61.8111.4Q64 K65 Y66 A70 Q71 T72Q64-R68 WeakPolarHBondContact O-CB 3.19Å; Q64-R68 WeakPolarHBondContact O-CG 3.43Å; Q64-R68 PolarHBondContact O-N 2.04Å; K65-R68 PolarHBondContact O-N 2.81Å; Y66-R68 PolarHBondContact O-N 2.81Å; R68-A70 VanDerWaalsContact C-N 3.33Å; R68-A70 PolarHBondContact O-N 3.06Å; R68-Q71 PolarHBondContact O-N 2.97Å; R68-Q71 VanDerWaalsContact O-N 3.17Å; R68-T72 PolarHBondContact O-N 3.49Å; R68-T72 PolarHBondContact O-OG1 3.39Å
69Q98.3Very high98Very high25 Ų2561.7 Ų61.712%0.11729%0.288CS..Hα-helixtrans-61-41.8177.1-174.569.15600112Y8 F21 K65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.53Å; Y8-Q69 HydrophobicContact CE2-CB 4.32Å; Y8-Q69 HydrophobicContact CE2-CG 3.7Å; Y8-Q69 HydrophobicContact CG-CG 4.47Å; F21-Q69 HydrophobicContact CE2-CB 4.28Å; F21-Q69 HydrophobicContact CE2-CG 3.73Å; F21-Q69 HydrophobicContact CZ-CB 3.99Å; F21-Q69 HydrophobicContact CZ-CG 3.8Å; K65-Q69 PolarHBondContact O-N 3.43Å; Y66-Q69 PolarHBondContact O-N 2.99Å; Q69-Q71 VanDerWaalsContact C-N 3.26Å; Q69-Q71 PolarHBondContact O-N 2.81Å; Q69-T72 CarbonylContact O-C 3.56Å; Q69-T72 WeakPolarHBondContact O-CA 3.1Å; Q69-T72 WeakPolarHBondContact O-CB 3.06Å; Q69-T72 PolarHBondContact O-N 2.92Å; Q69-T72 VanDerWaalsContact O-N 3.07Å; Q69-D73 PolarHBondContact NE2-OD1 2.93Å; Q69-D73 PolarHBondContact O-N 3.03Å
70A98.4Very high98Very high18 Ų1860.2 Ų60.215%0.14928%0.283CS..Hα-helixtrans-58.1-38.2176.400000112.3F21 Y66 K67 R68 R74F21-A70 HydrophobicContact CB-CB 3.78Å; F21-A70 HydrophobicContact CD1-CB 3.83Å; F21-A70 HydrophobicContact CD2-CB 4.1Å; F21-A70 HydrophobicContact CE1-CB 4.45Å; F21-A70 HydrophobicContact CG-CB 3.63Å; Y66-A70 WeakPolarHBondContact O-CB 3.13Å; Y66-A70 PolarHBondContact O-N 3.36Å; K67-A70 PolarHBondContact O-N 2.84Å; R68-A70 VanDerWaalsContact C-N 3.33Å; R68-A70 PolarHBondContact O-N 3.06Å; A70-R74 WeakPolarHBondContact O-CB 3.34Å; A70-R74 PolarHBondContact O-N 2.74Å
71Q98.3Very high98Very high105 Ų10558.2 Ų58.249%0.49127%0.267SS..Hα-helixtrans-70.4-39.7173.9-64.7-54.1-46.200112.4K67 R68 Q69 R74 V75K67-Q71 PolarHBondContact O-N 2.83Å; R68-Q71 PolarHBondContact O-N 2.97Å; R68-Q71 VanDerWaalsContact O-N 3.17Å; Q69-Q71 VanDerWaalsContact C-N 3.26Å; Q69-Q71 PolarHBondContact O-N 2.81Å; Q71-R74 WeakPolarHBondContact O-CB 3.36Å; Q71-R74 PolarHBondContact O-N 3.41Å; Q71-V75 WeakPolarHBondContact O-CG2 3.31Å; Q71-V75 PolarHBondContact O-N 2.8Å
72T98Very high97.9Very high73 Ų7355.2 Ų55.245%0.44827%0.269SS..Hα-helixtrans-58.8-48.9173-62.90000110.8R68 Q69 R74 V75 S76R68-T72 PolarHBondContact O-N 3.49Å; R68-T72 PolarHBondContact O-OG1 3.39Å; Q69-T72 CarbonylContact O-C 3.56Å; Q69-T72 WeakPolarHBondContact O-CA 3.1Å; Q69-T72 WeakPolarHBondContact O-CB 3.06Å; Q69-T72 PolarHBondContact O-N 2.92Å; Q69-T72 VanDerWaalsContact O-N 3.07Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.9Å; T72-V75 PolarHBondContact O-N 3.5Å; T72-V75 VanDerWaalsContact O-N 3.09Å; T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 3.07Å; T72-S76 VanDerWaalsContact O-OG 3.05Å
73D98Very high98Very high3 Ų357.7 Ų57.72%0.01628%0.279CS..Hα-helixtrans-67.4-33.1-178.1-69.9-10.9000112.3A10 F21 Q69 V75 S76 L77 I94A10-D73 HydrophobicContact CB-CB 3.62Å; F21-D73 VanDerWaalsContact CE2-OD2 3.25Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.02Å; Q69-D73 PolarHBondContact NE2-OD1 2.93Å; Q69-D73 PolarHBondContact O-N 3.03Å; D73-V75 VanDerWaalsContact C-N 3.33Å; D73-V75 PolarHBondContact O-N 2.87Å; D73-S76 PolarHBondContact O-N 2.87Å; D73-L77 WeakPolarHBondContact O-CB 3.22Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 3.4Å; D73-L77 PolarHBondContact O-N 3.35Å; D73-I94 HydrophobicContact CB-CG2 4.14Å
74R97.9Very high97.9Very high61 Ų6160.5 Ų60.523%0.2329%0.289CS..Hα-helixtrans-57.7-45.2169.6177-167.5-178-171.35112E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NH2 3.34Å; E18-R74 IonicContact OE1-CZ 2.63Å; E18-R74 IonicContact OE1-NE 3.53Å; E18-R74 PolarHBondContact OE1-NE 3.47Å; E18-R74 IonicContact OE1-NH1 3.47Å; E18-R74 IonicContact OE1-NH2 3.42Å; E18-R74 PolarHBondContact OE1-NH2 3.01Å; E18-R74 WeakPolarHBondContact OE2-CD 3.27Å; E18-R74 IonicContact OE2-CZ 3.4Å; E18-R74 IonicContact OE2-NE 3.92Å; E18-R74 PolarHBondContact OE2-NE 2.98Å; E18-R74 IonicContact OE2-NH1 2.72Å; E18-R74 IonicContact OE2-NH2 3.75Å; E18-R74 PolarHBondContact OE2-NH2 3.04Å; P19-R74 HydrophobicContact CG-CB 4.24Å; P19-R74 HydrophobicContact CG-CG 4.18Å; A70-R74 WeakPolarHBondContact O-CB 3.34Å; A70-R74 PolarHBondContact O-N 2.74Å; Q71-R74 WeakPolarHBondContact O-CB 3.36Å; Q71-R74 PolarHBondContact O-N 3.41Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.9Å; R74-R78 PolarHBondContact O-N 3.48Å
75V97.8Very high97.9Very high74 Ų7462.8 Ų62.845%0.44830%0.304SS..Hα-helixtrans-69.8-41.8177.1175.60000110.4Q71 T72 D73 L77 R78 N79Q71-V75 WeakPolarHBondContact O-CG2 3.31Å; Q71-V75 PolarHBondContact O-N 2.8Å; T72-V75 PolarHBondContact O-N 3.5Å; T72-V75 VanDerWaalsContact O-N 3.09Å; D73-V75 VanDerWaalsContact C-N 3.33Å; D73-V75 PolarHBondContact O-N 2.87Å; V75-L77 PolarHBondContact O-N 2.76Å; V75-R78 PolarHBondContact O-N 3.35Å; V75-R78 VanDerWaalsContact O-N 3.17Å; V75-N79 PolarHBondContact O-N 2.93Å
76S98Very high97.8Very high31 Ų3162.4 Ų62.422%0.21730%0.303CS..Hα-helixtrans-58.2-45.4176.5-60.60000112T72 D73 R78 N79 L80T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 3.07Å; T72-S76 VanDerWaalsContact O-OG 3.05Å; D73-S76 PolarHBondContact O-N 2.87Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.6Å; S76-N79 PolarHBondContact O-N 3.37Å; S76-N79 VanDerWaalsContact O-N 3.14Å; S76-L80 WeakPolarHBondContact O-CB 3.38Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.46Å; S76-L80 PolarHBondContact O-N 2.83Å
77L98.3Very high97.7Very high9 Ų966.1 Ų66.15%0.04733%0.329CS..Hα-helixtrans-57.9-39.2176.3-77.6165.2000112.4A10 P19 D73 V75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.01Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.73Å; D73-L77 WeakPolarHBondContact O-CB 3.22Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 3.4Å; D73-L77 PolarHBondContact O-N 3.35Å; V75-L77 PolarHBondContact O-N 2.76Å; L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.08Å; L77-R81 VanDerWaalsContact O-N 3.15Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; L77-I94 HydrophobicContact CD1-CG2 4.33Å; L77-I94 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CD2-CG2 3.9Å; L77-I94 HydrophobicContact CG-CG2 3.84Å; L77-Y117 HydrophobicContact CD2-CE2 4.1Å
78R96.7Very high97.4Very high134 Ų13468.4 Ų68.451%0.50634%0.341SS..Hα-helixtrans-67.7-42.9175.5-68.2176.7-179169.11.2112R74 V75 S76 G82R74-R78 PolarHBondContact O-N 3.48Å; V75-R78 PolarHBondContact O-N 3.35Å; V75-R78 VanDerWaalsContact O-N 3.17Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.6Å; R78-G82 PolarHBondContact O-N 3.44Å
79N97.4Very high97.1Very high72 Ų7264.7 Ų64.739%0.38535%0.346SS..Hα-helixtrans-65.4-47.4179-70.5-22.9000111.7V75 S76 R81 G82 Y83V75-N79 PolarHBondContact O-N 2.93Å; S76-N79 PolarHBondContact O-N 3.37Å; S76-N79 VanDerWaalsContact O-N 3.14Å; N79-R81 PolarHBondContact O-N 2.74Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.16Å; N79-G82 PolarHBondContact O-N 3.23Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 HydrophobicContact CB-CE2 4.5Å; N79-Y83 WeakPolarHBondContact O-CD1 3.49Å; N79-Y83 PolarHBondContact O-N 3.3Å
80L98Very high96.9Very high6 Ų664.5 Ų64.53%0.03135%0.35CS..Hα-helixtrans-60.7-46.5-179.8-70.5168.1000111S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.38Å; S76-L80 VanDerWaalsContact O-CG 3.25Å; S76-L80 WeakPolarHBondContact O-CG 3.46Å; S76-L80 PolarHBondContact O-N 2.83Å; L80-G82 PolarHBondContact O-N 3.46Å; L80-Y83 PolarHBondContact O-N 3.08Å; L80-Y84 HydrophobicContact CD2-CE2 4.21Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.41Å; L80-Y84 PolarHBondContact O-N 3.22Å; L80-I94 HydrophobicContact CD1-CB 4.43Å; L80-I94 HydrophobicContact CD1-CD1 3.69Å; L80-I94 HydrophobicContact CD1-CG1 4.18Å; L80-Y117 HydrophobicContact CB-CD1 4.29Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 3.89Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.41Å; L80-Y117 HydrophobicContact CD1-CD2 3.53Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.95Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.06Å; L80-Y122 HydrophobicContact CD2-CE1 3.77Å; L80-Y122 HydrophobicContact CD2-CE2 3.39Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.32Å
81R97Very high96.8Very high65 Ų6567.1 Ų67.125%0.24537%0.368CS..Hα-helixtrans-52.6-42.1173.5-172.2-174.466.8172.110.8112L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 3.08Å; L77-R81 VanDerWaalsContact O-N 3.15Å; N79-R81 PolarHBondContact O-N 2.74Å; R81-N85 PolarHBondContact O-N 2.81Å; R81-N85 VanDerWaalsContact O-N 3.17Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.08Å; R81-Q86 PolarHBondContact O-N 2.89Å; R81-E88 IonicContact CZ-OE1 3.29Å; R81-E88 IonicContact NH1-OE1 3.82Å; R81-E88 PolarHBondContact NH1-OE1 2.9Å; R81-E88 IonicContact NH2-OE1 3.94Å; R81-E88 PolarHBondContact NH2-OE1 3.14Å
82G97.1Very high96.8Very high43 Ų4363 Ų6344%0.44335%0.348SS..Hα-helixtrans-66.7-44174.900000113.4R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.44Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.16Å; N79-G82 PolarHBondContact O-N 3.23Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 3.46Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.87Å; G82-N85 PolarHBondContact O-N 3.11Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.21Å
83Y97.9Very high96.9Very high58 Ų5861.7 Ų61.723%0.22734%0.338CS..Hα-helixtrans-62.8-34.5179.6-63.8-10.2000112.6N79 L80 I141 K145N79-Y83 HydrophobicContact CB-CE2 4.5Å; N79-Y83 WeakPolarHBondContact O-CD1 3.49Å; N79-Y83 PolarHBondContact O-N 3.3Å; L80-Y83 PolarHBondContact O-N 3.08Å; Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.29Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.15Å; Y83-K145 PolarHBondContact OH-NZ 2.82Å
84Y97.9Very high96.9Very high69 Ų6961.8 Ų61.827%0.27134%0.339SS..THydrogen-bonded Turntrans-92.95.1178.1-68.9-74.3000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.21Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.41Å; L80-Y84 PolarHBondContact O-N 3.22Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.87Å; Y84-Q86 PolarHBondContact O-N 3.14Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.49Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.33Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.89Å; Y84-D136 PolarHBondContact OH-OD2 3.5Å; Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.68Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.1Very high96.9Very high151 Ų15162.6 Ų62.681%0.80735%0.345SS*.THydrogen-bonded Turntrans51.439.3-177.5-58.5-56.6000113.4R81 G82R81-N85 PolarHBondContact O-N 2.81Å; R81-N85 VanDerWaalsContact O-N 3.17Å; G82-N85 PolarHBondContact O-N 3.11Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.21Å
86Q97.3Very high97Very high59 Ų5960.5 Ų60.528%0.27633%0.329SS..  trans-87152.1-176.6-70.6166.7-32.900112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.08Å; R81-Q86 PolarHBondContact O-N 2.89Å; Y84-Q86 PolarHBondContact O-N 3.14Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.7Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; Q86-Y117 PolarHBondContact OE1-OH 2.95Å; Q86-D118 PolarHBondContact NE2-OD2 3.01Å
87S95.3Very high97Very high79 Ų7960.2 Ų60.255%0.55233%0.325SS*.  trans-69.5155.3-179.278.90000113A89 G90S87-A89 VanDerWaalsContact C-N 3.27Å; S87-A89 PolarHBondContact O-N 3.42Å; S87-G90 PolarHBondContact O-N 2.93Å; S87-G90 PolarHBondContact OG-N 2.88Å
88E91.7Very high97Very high137 Ų13760.9 Ų60.964%0.6433%0.327SS*.THydrogen-bonded Turntrans-71.6-20.7177-55.8-150.9124.400114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; R81-E88 IonicContact CZ-OE1 3.29Å; R81-E88 IonicContact NH1-OE1 3.82Å; R81-E88 PolarHBondContact NH1-OE1 2.9Å; R81-E88 IonicContact NH2-OE1 3.94Å; R81-E88 PolarHBondContact NH2-OE1 3.14Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A92.8Very high97.1Very high86 Ų8654.5 Ų54.571%0.71130%0.303SS*.THydrogen-bonded Turntrans-79-16.2-178.800000113S87S87-A89 VanDerWaalsContact C-N 3.27Å; S87-A89 PolarHBondContact O-N 3.42Å
90G93.8Very high97.2Very high21 Ų2151 Ų5122%0.21628%0.284CS..  trans-74.9134.218000000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.43Å; S87-G90 PolarHBondContact O-N 2.93Å; S87-G90 PolarHBondContact OG-N 2.88Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å
91S97.4Very high97.2Very high73 Ų7352.2 Ų52.251%0.5129%0.29SS..  trans-82.4136.8164.8179.80000109S12S12-S91 WeakPolarHBondContact O-CB 3.45Å; S12-S91 PolarHBondContact O-OG 2.81Å
92H98.4Very high97.3Very high18 Ų1849.2 Ų49.28%0.08328%0.279CS..  trans-134.7152-175.9-64.4-74.1000110.2V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.49Å; V11-H92 WeakPolarHBondContact CA-O 3.22Å; S12-H92 PolarHBondContact N-O 2.76Å; S12-H92 PolarHBondContact OG-N 2.89Å; S12-H92 PolarHBondContact OG-O 3.36Å; L77-H92 HydrophobicContact CD2-CB 4.22Å; Q86-H92 PolarHBondContact NE2-CE1 2.84Å; Q86-H92 VanDerWaalsContact NE2-CE1 3.34Å; Q86-H92 PolarHBondContact OE1-CE1 2.7Å; Q86-H92 PolarHBondContact OE1-ND1 2.88Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.23Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 2.83Å; H92-D118 VanDerWaalsContact CA-OD1 3.25Å; H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 WeakPolarHBondContact CB-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.38Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 3.38Å; H92-D118 IonicContact ND1-OD1 3.38Å; H92-D118 IonicContact ND1-OD2 3.65Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å
93I98.6Very high97.3Very high46 Ų4647.3 Ų47.324%0.23626%0.26CS..EExtended strand (participates in β ladder)trans-124.8130.2-177.9-176.8172.4000110.1T9 A10 V11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CD1 3.61Å; T9-I93 HydrophobicContact CG2-CG1 3.92Å; A10-I93 WeakPolarHBondContact O-CA 3.5Å; V11-I93 HydrophobicContact CG2-CB 4.38Å; V11-I93 HydrophobicContact CG2-CD1 3.99Å; V11-I93 HydrophobicContact CG2-CG1 3.98Å; I93-Q95 HydrophobicContact CD1-CG 3.99Å; I93-Q95 HydrophobicContact CG1-CG 3.91Å; I93-Y117 CarbonylContact O-C 3.58Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 WeakPolarHBondContact O-CD2 3.39Å; I93-D118 PolarHBondContact N-OD1 3.1Å; I93-D118 PolarHBondContact O-N 2.92Å
94I98.6Very high97.1Very high6 Ų650.5 Ų50.53%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-110.9135.9165.1-170.3179000108.3T9 A10 D73 L77 L80 Y115 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.19Å; A10-I94 HydrophobicContact CB-CG2 3.73Å; A10-I94 PolarHBondContact N-O 2.85Å; A10-I94 PolarHBondContact O-N 2.82Å; D73-I94 HydrophobicContact CB-CG2 4.14Å; L77-I94 HydrophobicContact CD1-CG2 4.33Å; L77-I94 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CD2-CG2 3.9Å; L77-I94 HydrophobicContact CG-CG2 3.84Å; L80-I94 HydrophobicContact CD1-CB 4.43Å; L80-I94 HydrophobicContact CD1-CD1 3.69Å; L80-I94 HydrophobicContact CD1-CG1 4.18Å; I94-Y115 HydrophobicContact CD1-CD1 3.97Å; I94-Y115 HydrophobicContact CD1-CE1 4.39Å; I94-Y115 HydrophobicContact CG1-CD1 4.25Å; I94-A116 WeakPolarHBondContact CA-O 3.11Å; I94-Y117 HydrophobicContact CB-CD2 4.36Å
95Q98.8Very high96.9Very high77 Ų7752.1 Ų52.136%0.3630%0.301SS..EExtended strand (participates in β ladder)trans-125142.4176.8-59.3176.6-87.200109.1Y8 T9 I93 Y115 A116Y8-Q95 CarbonylContact O-C 3.58Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.38Å; T9-Q95 HydrophobicContact CG2-CG 4.25Å; I93-Q95 HydrophobicContact CD1-CG 3.99Å; I93-Q95 HydrophobicContact CG1-CG 3.91Å; Q95-Y115 CarbonylContact O-C 3.51Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.25Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.99Å
96R98.7Very high96.7Very high31 Ų3145.6 Ų45.612%0.11727%0.269CS..EExtended strand (participates in β ladder)trans-127.9131.7173.1-175.4-168.3-175.9179.6-0.5109.1F7 Y8 Y98 D113 Q114 Y115F7-R96 CarbonylContact C-O 3.53Å; F7-R96 WeakPolarHBondContact CA-O 3.25Å; Y8-R96 PolarHBondContact N-O 3.23Å; Y8-R96 PolarHBondContact O-N 3.2Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; R96-D113 IonicContact CZ-OD1 3.92Å; R96-D113 IonicContact NE-OD1 3.8Å; R96-D113 PolarHBondContact NE-OD1 3.3Å; R96-D113 IonicContact NH2-OD1 2.74Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; R96-Q114 CarbonylContact C-O 3.55Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.22Å; R96-Y115 HydrophobicContact CB-CD1 3.87Å; R96-Y115 HydrophobicContact CB-CE1 3.72Å; R96-Y115 HydrophobicContact CB-CG 4.42Å; R96-Y115 VanDerWaalsContact CD-OH 3.24Å; R96-Y115 WeakPolarHBondContact CD-OH 3.41Å; R96-Y115 HydrophobicContact CG-CD1 4.07Å; R96-Y115 HydrophobicContact CG-CD2 4.15Å; R96-Y115 HydrophobicContact CG-CE1 3.69Å; R96-Y115 HydrophobicContact CG-CE2 3.75Å; R96-Y115 HydrophobicContact CG-CG 4.31Å; R96-Y115 VanDerWaalsContact CZ-OH 3.28Å; R96-Y115 PolarHBondContact NE-OH 2.85Å; R96-Y115 VanDerWaalsContact NE-OH 3.12Å; R96-Y115 PolarHBondContact NH1-OH 2.86Å
97M98.8Very high96.7Very high25 Ų2551.1 Ų51.112%0.12329%0.288CS..EExtended strand (participates in β ladder)trans-118.3127.6166.4-177-78.3-6400108.8R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 2.63Å; Y6-M97 WeakPolarHBondContact O-CA 3.07Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.62Å; F7-M97 HydrophobicContact CE1-CB 4.01Å; F7-M97 HydrophobicContact CE1-CG 3.3Å; F7-M97 HydrophobicContact CG-CG 4.45Å; F7-M97 HydrophobicContact CZ-CG 3.89Å; M97-Y112 HydrophobicContact CE-CD1 4.19Å; M97-Y112 HydrophobicContact CE-CG 4.31Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.33Å; M97-Q114 HydrophobicContact CE-CB 4.4Å; M97-Q114 HydrophobicContact CE-CG 4.21Å; M97-Q114 VanDerWaalsContact CE-OE1 3.22Å; M97-Q114 PolarHBondContact N-O 3.45Å; M97-Q114 PolarHBondContact O-N 3.16Å
98Y98.8Very high96.8Very high22 Ų2249.7 Ų49.79%0.08627%0.274CS..EExtended strand (participates in β ladder)trans-145.6157.7174.475.1-83.3000111.1Y6 Y8 R96 Y112 D113 Y158Y6-Y98 AromaticContact CD2-CE2 3.83Å; Y6-Y98 HydrophobicContact CD2-CE2 3.83Å; Y6-Y98 AromaticContact CD2-CZ 3.79Å; Y6-Y98 HydrophobicContact CG-CE1 4.13Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.13Å; Y6-Y98 PolarHBondContact O-N 3.44Å; Y8-Y98 HydrophobicContact CD2-CE1 4.02Å; Y8-Y98 HydrophobicContact CE1-CE1 4.11Å; Y8-Y98 HydrophobicContact CE2-CD1 4.4Å; Y8-Y98 AromaticContact CE2-CE1 3.43Å; Y8-Y98 HydrophobicContact CE2-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CE2-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CE1 3.51Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.81Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; Y98-Y112 WeakPolarHBondContact CA-O 3.47Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.38Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.45Å; Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å
99G98.7Very high97.1Very high0 Ų048.5 Ų48.50%027%0.271CS..EExtended strand (participates in β ladder)trans158-172.7-176.800000113.7M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.37Å; G99-G111 CarbonylContact O-C 3.56Å; G99-Y112 PolarHBondContact N-O 3.32Å; G99-Y112 PolarHBondContact O-N 3.46Å; G99-L159 WeakPolarHBondContact O-CD2 3.12Å
100C98.8Very high97.4Very high0 Ų048.1 Ų48.10%025%0.251CS..EExtended strand (participates in β ladder)trans-138.3147.2-175.853.40000111.7S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; M4-C100 PolarHBondContact N-O 3.49Å; M4-C100 PolarHBondContact O-N 2.92Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.57Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 3.38Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.85Å
101D98.6Very high97.6Very high30 Ų3047.2 Ų47.216%0.1624%0.242CC..EExtended strand (participates in β ladder)trans-107.7138.7169-56.8-18.5000108.9H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.45Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 VanDerWaalsContact CB-OD1 3.22Å; S3-D101 WeakPolarHBondContact CB-OD1 3.36Å; R5-D101 IonicContact CZ-OD1 3.39Å; R5-D101 IonicContact NE-OD1 3.37Å; R5-D101 PolarHBondContact NE-OD1 2.94Å; R5-D101 IonicContact NH2-OD1 4Å; R5-D101 PolarHBondContact NH2-OD1 3.44Å; R5-D101 IonicContact NH2-OD2 3.63Å; R5-D101 PolarHBondContact NH2-OD2 3.25Å; D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.71Å; D101-R110 HydrophobicContact CB-CB 4.49Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 2.74Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.28Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 2.89Å
102V98.3Very high97.6Very high2 Ų245.4 Ų45.41%0.01222%0.224CC..EExtended strand (participates in β ladder)trans-123.1144.6178.2-60.20000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.25Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.89Å; H2-V102 PolarHBondContact O-N 2.89Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.21Å; V102-R107 WeakPolarHBondContact CB-O 3.42Å; V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.21Å
103G97.1Very high97.7Very high3 Ų344.6 Ų44.63%0.03122%0.221CC..  trans-75.4175.4177.700000112.6D105 G106 R107G103-D105 PolarHBondContact O-N 3.14Å; G103-G106 WeakPolarHBondContact O-CA 3.25Å; G103-G106 PolarHBondContact O-N 2.85Å; G103-R107 PolarHBondContact N-O 3.49Å
104P94.4Very high97.7Very high125 Ų12546 Ų4681%0.81223%0.226SC*.THydrogen-bonded Turntrans-58.8-27.6173-23.134.3000113.5G106P104-G106 PolarHBondContact O-N 3.12Å
105D93.9Very high97.7Very high104 Ų10446.8 Ų46.856%0.55623%0.229SC*.THydrogen-bonded Turntrans-78.30.7173.368-12000113.1G103 R107G103-D105 PolarHBondContact O-N 3.14Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 3.36Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.81Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 VanDerWaalsContact OD2-CG 3.25Å; D105-R107 WeakPolarHBondContact OD2-CG 3.4Å
106G92.9Very high97.7Very high14 Ų1444 Ų4414%0.14422%0.219CC..SBendtrans72.93.1-177.700000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.25Å; G103-G106 PolarHBondContact O-N 2.85Å; P104-G106 PolarHBondContact O-N 3.12Å; G106-V164 WeakPolarHBondContact O-CG1 3.19Å; G106-R168 PolarHBondContact O-NE 3.28Å; G106-R168 PolarHBondContact O-NH2 2.62Å
107R96.4Very high97.7Very high175 Ų17543 Ų4366%0.6622%0.215SC*.  trans-79.2152.9-179.7-60.7-178.697.1112.10.8110.5V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.21Å; V102-R107 WeakPolarHBondContact CB-O 3.42Å; G103-R107 PolarHBondContact N-O 3.49Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 3.36Å; D105-R107 WeakPolarHBondContact OD1-CB 3.38Å; D105-R107 PolarHBondContact OD1-N 2.81Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 VanDerWaalsContact OD2-CG 3.25Å; D105-R107 WeakPolarHBondContact OD2-CG 3.4Å; R107-L109 PolarHBondContact O-N 2.86Å
108L98.1Very high97.7Very high49 Ų4944.6 Ų44.626%0.25722%0.224SC..EExtended strand (participates in β ladder)trans-58.3125.2174.8-176.271000109.8C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.24Å; L108-L129 HydrophobicContact CD2-CD1 4.21Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å
109L97.8Very high97.6Very high111 Ų11146.2 Ų46.258%0.58125%0.248SC*.EExtended strand (participates in β ladder)trans-94-43.9167.6-67.5177.5000110.8D101 R107D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.71Å; R107-L109 PolarHBondContact O-N 2.86Å
110R98Very high97.6Very high78 Ų7854 Ų5429%0.29428%0.282SS..EExtended strand (participates in β ladder)trans-156.5139.5-176.4-173.6163.4177127.61.8112.1C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.57Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; D101-R110 HydrophobicContact CB-CB 4.49Å; D101-R110 PolarHBondContact N-O 2.87Å; D101-R110 PolarHBondContact O-N 2.74Å; L108-R110 WeakPolarHBondContact CD1-O 3.24Å; R110-Y112 HydrophobicContact CB-CE2 3.93Å; R110-Y112 VanDerWaalsContact CD-OH 3.26Å; R110-Y112 WeakPolarHBondContact CD-OH 3.41Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.6Å; R110-Y112 VanDerWaalsContact NE-CE1 3.28Å; R110-E127 IonicContact CZ-OE1 3.65Å; R110-E127 IonicContact NH1-OE1 2.76Å; R110-E127 PolarHBondContact NH1-OE1 3.35Å; R110-E127 IonicContact NH1-OE2 3.42Å; R110-E127 PolarHBondContact NH1-OE2 3.42Å; R110-E127 IonicContact NH2-OE1 2.83Å; R110-E127 PolarHBondContact NH2-OE1 3.46Å
111G98.5Very high97.6Very high3 Ų360.3 Ų60.33%0.03132%0.315CS..EExtended strand (participates in β ladder)trans-106.4153.2168.300000111.4G99G99-G111 CarbonylContact O-C 3.56Å
112Y98.6Very high97.6Very high35 Ų3559.2 Ų59.214%0.13731%0.309CS..EExtended strand (participates in β ladder)trans-135.2140.8-179.8-56-98.5000110.1R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CD2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.91Å; R5-Y112 VanDerWaalsContact NH2-OH 3.14Å; M97-Y112 HydrophobicContact CE-CD1 4.19Å; M97-Y112 HydrophobicContact CE-CG 4.31Å; Y98-Y112 WeakPolarHBondContact CA-O 3.47Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.38Å; G99-Y112 PolarHBondContact N-O 3.32Å; G99-Y112 PolarHBondContact O-N 3.46Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.28Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 2.89Å; R110-Y112 HydrophobicContact CB-CE2 3.93Å; R110-Y112 VanDerWaalsContact CD-OH 3.26Å; R110-Y112 WeakPolarHBondContact CD-OH 3.41Å; R110-Y112 HydrophobicContact CG-CD2 4.26Å; R110-Y112 HydrophobicContact CG-CE1 4.07Å; R110-Y112 HydrophobicContact CG-CE2 3.6Å; R110-Y112 VanDerWaalsContact NE-CE1 3.28Å
113D98.6Very high97.6Very high1 Ų159.3 Ų59.31%0.00531%0.31CS..EExtended strand (participates in β ladder)trans-153112.8161.9-173.774.1000107.3R96 M97 Y98 Y115 L125 L155R96-D113 IonicContact CZ-OD1 3.92Å; R96-D113 IonicContact NE-OD1 3.8Å; R96-D113 PolarHBondContact NE-OD1 3.3Å; R96-D113 IonicContact NH2-OD1 2.74Å; R96-D113 PolarHBondContact NH2-OD1 3.46Å; M97-D113 CarbonylContact O-C 3.59Å; M97-D113 WeakPolarHBondContact O-CA 3.33Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.45Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.44Å; D113-L125 HydrophobicContact CB-CB 3.96Å; D113-L125 HydrophobicContact CB-CD2 4.16Å; D113-L125 WeakPolarHBondContact O-CB 3.47Å; D113-L125 PolarHBondContact O-N 2.94Å; D113-L155 HydrophobicContact CB-CD1 4.31Å
114Q98.6Very high97.7Very high75 Ų7560.4 Ų60.435%0.3532%0.318SS..EExtended strand (participates in β ladder)trans-138.2136.2-172.1-61.7180-17.200109.5R96 M97 A124R96-Q114 CarbonylContact C-O 3.55Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.22Å; M97-Q114 HydrophobicContact CE-CB 4.4Å; M97-Q114 HydrophobicContact CE-CG 4.21Å; M97-Q114 VanDerWaalsContact CE-OE1 3.22Å; M97-Q114 PolarHBondContact N-O 3.45Å; M97-Q114 PolarHBondContact O-N 3.16Å; Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.89Å
115Y98.8Very high97.9Very high22 Ų2254.9 Ų54.99%0.08628%0.282CS..EExtended strand (participates in β ladder)trans-118.1141.7175.5-72.1-102.8000110.7I94 Q95 R96 D113 Y122 I123 W146I94-Y115 HydrophobicContact CD1-CD1 3.97Å; I94-Y115 HydrophobicContact CD1-CE1 4.39Å; I94-Y115 HydrophobicContact CG1-CD1 4.25Å; Q95-Y115 CarbonylContact O-C 3.51Å; Q95-Y115 VanDerWaalsContact O-CA 3.24Å; Q95-Y115 WeakPolarHBondContact O-CA 3.25Å; R96-Y115 HydrophobicContact CB-CD1 3.87Å; R96-Y115 HydrophobicContact CB-CE1 3.72Å; R96-Y115 HydrophobicContact CB-CG 4.42Å; R96-Y115 VanDerWaalsContact CD-OH 3.24Å; R96-Y115 WeakPolarHBondContact CD-OH 3.41Å; R96-Y115 HydrophobicContact CG-CD1 4.07Å; R96-Y115 HydrophobicContact CG-CD2 4.15Å; R96-Y115 HydrophobicContact CG-CE1 3.69Å; R96-Y115 HydrophobicContact CG-CE2 3.75Å; R96-Y115 HydrophobicContact CG-CG 4.31Å; R96-Y115 VanDerWaalsContact CZ-OH 3.28Å; R96-Y115 PolarHBondContact NE-OH 2.85Å; R96-Y115 VanDerWaalsContact NE-OH 3.12Å; R96-Y115 PolarHBondContact NH1-OH 2.86Å; D113-Y115 WeakPolarHBondContact OD2-CE2 3.44Å; Y115-Y122 WeakPolarHBondContact O-CB 3.3Å; Y115-Y122 PolarHBondContact O-N 3.27Å; Y115-I123 HydrophobicContact CD2-CG2 4.22Å; Y115-I123 HydrophobicContact CG-CG2 4.46Å; Y115-I123 PolarHBondContact N-O 2.96Å; Y115-I123 PolarHBondContact O-N 3.28Å; Y115-W146 AromaticContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CZ3 4.31Å; Y115-W146 AromaticContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CH2 3.46Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 HydrophobicContact CE2-CZ3 4.12Å; Y115-W146 AromaticContact CZ-CH2 3.93Å
116A98.8Very high98.1Very high18 Ų1852.1 Ų52.115%0.14927%0.267CS..EExtended strand (participates in β ladder)trans-123.7149.1169.900000110.1I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.11Å; Q95-A116 HydrophobicContact CB-CB 4.4Å; Q95-A116 PolarHBondContact N-O 3.36Å; Q95-A116 PolarHBondContact O-N 2.99Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.3Very high10 Ų1057.8 Ų57.84%0.03929%0.29CS..EExtended strand (participates in β ladder)trans-130.1128.2175.6-174.1-121.7000109.7L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.1Å; L80-Y117 HydrophobicContact CB-CD1 4.29Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 3.89Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.41Å; L80-Y117 HydrophobicContact CD1-CD2 3.53Å; L80-Y117 HydrophobicContact CD1-CE2 3.86Å; L80-Y117 HydrophobicContact CD1-CG 3.95Å; L80-Y117 HydrophobicContact CG-CD2 4.39Å; L80-Y117 HydrophobicContact CG-CE2 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CG-CE1 4.39Å; Q86-Y117 PolarHBondContact OE1-OH 2.95Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.42Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 2.83Å; I93-Y117 CarbonylContact O-C 3.58Å; I93-Y117 WeakPolarHBondContact O-CA 3.47Å; I93-Y117 WeakPolarHBondContact O-CD2 3.39Å; I94-Y117 HydrophobicContact CB-CD2 4.36Å; Y117-G119 PolarHBondContact O-N 3.35Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.37Å; Y117-K120 PolarHBondContact O-N 2.9Å
118D98.3Very high98.3Very high59 Ų5952.5 Ų52.532%0.31628%0.284SS..THydrogen-bonded Turntrans5038.8-175.1-65-21.9000113.4Q86 H92 I93 K120Q86-D118 PolarHBondContact NE2-OD2 3.01Å; H92-D118 VanDerWaalsContact CA-OD1 3.25Å; H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 WeakPolarHBondContact CB-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 3.38Å; H92-D118 IonicContact CG-OD1 3.09Å; H92-D118 IonicContact CG-OD2 3.38Å; H92-D118 IonicContact ND1-OD1 3.38Å; H92-D118 IonicContact ND1-OD2 3.65Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å; I93-D118 PolarHBondContact N-OD1 3.1Å; I93-D118 PolarHBondContact O-N 2.92Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.26Å
119G97.5Very high98.3Very high57 Ų5750.5 Ų50.559%0.58827%0.273SS*.THydrogen-bonded Turntrans77.66.9177.700000115.3Y117Y117-G119 PolarHBondContact O-N 3.35Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.3Very high162 Ų16253.4 Ų53.470%0.70428%0.276SS*.EExtended strand (participates in β ladder)trans-113.9148.2177-62.8-179.7-178.4177.60110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 VanDerWaalsContact CB-O 3.26Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.37Å; Y117-K120 PolarHBondContact O-N 2.9Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.26Å; K120-Y122 PolarHBondContact O-N 2.92Å
121D98.7Very high98.3Very high133 Ų13352 Ų5271%0.71128%0.278SS*.EExtended strand (participates in β ladder)trans-53.9136.1173.9-67.9-13.9000110.5A135D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å
122Y98.8Very high98.3Very high8 Ų852.2 Ų52.23%0.03128%0.278CS..EExtended strand (participates in β ladder)trans-115.1-65178.2-178.9-110.1000110.5L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.36Å; L80-Y122 HydrophobicContact CD2-CD2 4.06Å; L80-Y122 HydrophobicContact CD2-CE1 3.77Å; L80-Y122 HydrophobicContact CD2-CE2 3.39Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.49Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.33Å; Y115-Y122 WeakPolarHBondContact O-CB 3.3Å; Y115-Y122 PolarHBondContact O-N 3.27Å; K120-Y122 PolarHBondContact O-N 2.92Å; Y122-A135 WeakPolarHBondContact O-CB 3.24Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 3.45Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.34Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å
123I98.8Very high98.3Very high4 Ų454.2 Ų54.22%0.02129%0.294CS..EExtended strand (participates in β ladder)trans-148.9141.6178.6-163.6172.7000110.7Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 4.22Å; Y115-I123 HydrophobicContact CG-CG2 4.46Å; Y115-I123 PolarHBondContact N-O 2.96Å; Y115-I123 PolarHBondContact O-N 3.28Å; I123-W132 HydrophobicContact CD1-CB 4Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.26Å; I123-W132 HydrophobicContact CD1-CG 4.27Å; I123-W132 HydrophobicContact CG1-CB 4.11Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; I123-T133 WeakPolarHBondContact CA-O 3.24Å; I123-T133 WeakPolarHBondContact CG1-O 3.14Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; I123-Q143 HydrophobicContact CD1-CB 3.86Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å
124A98.8Very high98.3Very high25 Ų2555.3 Ų55.321%0.20730%0.303CS..EExtended strand (participates in β ladder)trans-134138.6-178.900000111.9Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.47Å; Q114-A124 HydrophobicContact CG-CB 3.89Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; A124-T133 PolarHBondContact N-O 3.17Å; A124-T133 PolarHBondContact O-N 2.97Å
125L98.8Very high98.3Very high10 Ų1054.6 Ų54.65%0.05231%0.31CS..EExtended strand (participates in β ladder)trans-71.3129170.5-174.866.8000109.3D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.96Å; D113-L125 HydrophobicContact CB-CD2 4.16Å; D113-L125 WeakPolarHBondContact O-CB 3.47Å; D113-L125 PolarHBondContact O-N 2.94Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.63Å; L125-L129 HydrophobicContact CG-CD2 4.13Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.23Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4.11Å; L125-W132 HydrophobicContact CD1-CZ2 4.01Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; L125-A152 HydrophobicContact CD1-CB 3.99Å; L125-L155 HydrophobicContact CD2-CB 4.28Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å
126N98.4Very high98.3Very high45 Ų4556.1 Ų56.124%0.24132%0.32CS..  trans-72.7160179.6-67.4-31.4000111.7A128 L129 S131 W132 T133N126-A128 PolarHBondContact O-N 3.12Å; N126-A128 VanDerWaalsContact O-N 3.11Å; N126-L129 WeakPolarHBondContact O-CA 2.97Å; N126-L129 PolarHBondContact O-N 2.62Å; N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 PolarHBondContact N-O 3.37Å; N126-S131 PolarHBondContact ND2-O 2.81Å; N126-S131 PolarHBondContact ND2-OG 3.38Å; N126-W132 VanDerWaalsContact ND2-C 3.34Å; N126-W132 PolarHBondContact ND2-N 3.26Å; N126-W132 PolarHBondContact ND2-O 2.6Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-OG1 3.16Å
127E96.7Very high98.2Very high134 Ų13460.5 Ų60.563%0.62635%0.345SS*.THydrogen-bonded Turntrans-57.5-33-173.7-48.9-166.1167.500113.9R110 L129R110-E127 IonicContact CZ-OE1 3.65Å; R110-E127 IonicContact NH1-OE1 2.76Å; R110-E127 PolarHBondContact NH1-OE1 3.35Å; R110-E127 IonicContact NH1-OE2 3.42Å; R110-E127 PolarHBondContact NH1-OE2 3.42Å; R110-E127 IonicContact NH2-OE1 2.83Å; R110-E127 PolarHBondContact NH2-OE1 3.46Å; E127-L129 PolarHBondContact O-N 3.18Å
128A96.4Very high98.2Very high64 Ų6460.3 Ų60.353%0.52935%0.345SS..THydrogen-bonded Turntrans-71.7-4.4176.600000113.8N126 R130N126-A128 PolarHBondContact O-N 3.12Å; N126-A128 VanDerWaalsContact O-N 3.11Å; A128-R130 WeakPolarHBondContact O-CG 3.38Å; A128-R130 PolarHBondContact O-N 2.9Å
129L97.9Very high98.2Very high7 Ų757.5 Ų57.54%0.03733%0.33CS..SBendtrans56.332.8-180-49.6-179.4000113.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.21Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.63Å; L125-L129 HydrophobicContact CG-CD2 4.13Å; N126-L129 WeakPolarHBondContact O-CA 2.97Å; N126-L129 PolarHBondContact O-N 2.62Å; E127-L129 PolarHBondContact O-N 3.18Å; L129-R156 HydrophobicContact CB-CB 3.99Å; L129-R156 HydrophobicContact CB-CG 3.84Å; L129-R156 HydrophobicContact CD1-CG 4.12Å; L129-L159 HydrophobicContact CD1-CB 4.28Å; L129-L159 HydrophobicContact CD1-CD1 4.37Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.35Å
130R97.3Very high98.3Very high171 Ų17158.3 Ų58.365%0.64532%0.318SS*.SBendtrans-132-14-172.8-73.7169.2-173.2-99.412.3114.4A128A128-R130 WeakPolarHBondContact O-CG 3.38Å; A128-R130 PolarHBondContact O-N 2.9Å
131S97.8Very high98.2Very high48 Ų4853.5 Ų53.534%0.33630%0.3SS..  trans-148.5168.6-175.558.80000110.1N126N126-S131 WeakPolarHBondContact CB-O 3.4Å; N126-S131 PolarHBondContact N-O 3.37Å; N126-S131 PolarHBondContact ND2-O 2.81Å; N126-S131 PolarHBondContact ND2-OG 3.38Å
132W98.8Very high98.2Very high9 Ų948 Ų483%0.03427%0.271CS..EExtended strand (participates in β ladder)trans-118.5151.1-174.9-58.193.3000111I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.26Å; I123-W132 HydrophobicContact CD1-CG 4.27Å; I123-W132 HydrophobicContact CG1-CB 4.11Å; I123-W132 HydrophobicContact CG1-CE3 4.09Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.48Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.23Å; L125-W132 HydrophobicContact CB-CZ3 3.69Å; L125-W132 HydrophobicContact CD1-CD2 4.18Å; L125-W132 HydrophobicContact CD1-CE3 4.24Å; L125-W132 HydrophobicContact CD1-CH2 4.11Å; L125-W132 HydrophobicContact CD1-CZ2 4.01Å; L125-W132 HydrophobicContact CD1-CZ3 4.19Å; N126-W132 VanDerWaalsContact ND2-C 3.34Å; N126-W132 PolarHBondContact ND2-N 3.26Å; N126-W132 PolarHBondContact ND2-O 2.6Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.39Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CH2-CD2 4.49Å; W132-W146 AromaticContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.92Å; W132-W146 HydrophobicContact CZ2-CZ3 3.92Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-E151 HydrophobicContact CZ2-CB 4.19Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å; W132-L155 HydrophobicContact CH2-CD1 3.29Å; W132-L155 HydrophobicContact CZ2-CD1 3.68Å; W132-L155 HydrophobicContact CZ3-CD1 4.44Å
133T98.7Very high98.2Very high77 Ų7749.5 Ų49.547%0.47228%0.278SS..EExtended strand (participates in β ladder)trans-109.8118165.1-68.30000108I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.24Å; I123-T133 WeakPolarHBondContact CG1-O 3.14Å; A124-T133 PolarHBondContact N-O 3.17Å; A124-T133 PolarHBondContact O-N 2.97Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-OG1 3.16Å
134A98.7Very high98.2Very high24 Ų2456.9 Ų56.920%0.19831%0.306CS..EExtended strand (participates in β ladder)trans-95.1133.4176.400000110A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.95Å; A134-Q143 HydrophobicContact CB-CB 4.38Å
135A98.6Very high98.2Very high59 Ų5961 Ų6149%0.48832%0.319SS..SBendtrans-76.8-30.7-176.300000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.41Å; Y122-A135 WeakPolarHBondContact O-CB 3.24Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.4Very high98.2Very high55 Ų5563.2 Ų63.229%0.29433%0.327SS..SBendtrans-149.6-175.3-1796626.6000112.7Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.24Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.38Å; Y84-D136 VanDerWaalsContact OH-CG 3.24Å; Y84-D136 PolarHBondContact OH-OD1 2.89Å; Y84-D136 PolarHBondContact OH-OD2 3.5Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.3Å; D136-A138 PolarHBondContact OD1-N 3.38Å; D136-A139 PolarHBondContact O-N 3.06Å; D136-A139 PolarHBondContact OD1-N 3.38Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 3.29Å; D136-Q140 VanDerWaalsContact O-N 3.09Å
137T98.1Very high98.1Very high110 Ų11065.4 Ų65.468%0.67534%0.336SS*.Hα-helixtrans-67-29.5-178.851.30000113.5
138A97.9Very high98.2Very high5 Ų563.1 Ų63.14%0.04134%0.34CS..Hα-helixtrans-70.2-43.6174.500000110.2Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CE1-CB 3.68Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.44Å; Y122-A138 PolarHBondContact OH-O 3.45Å; D136-A138 VanDerWaalsContact C-N 3.32Å; D136-A138 PolarHBondContact O-N 3.21Å; D136-A138 WeakPolarHBondContact OD1-CA 3.43Å; D136-A138 WeakPolarHBondContact OD1-CB 3.3Å; D136-A138 PolarHBondContact OD1-N 3.38Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.39Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 WeakPolarHBondContact O-CG1 3.28Å; A138-I141 PolarHBondContact O-N 2.82Å
139A98.6Very high98.3Very high0 Ų062.6 Ų62.60%034%0.335CS..Hα-helixtrans-61.8-31.9175.200000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.43Å; Y122-A139 VanDerWaalsContact CE2-CA 3.5Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.34Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 3.06Å; D136-A139 PolarHBondContact OD1-N 3.38Å; A139-I141 PolarHBondContact O-N 3.21Å; A139-T142 PolarHBondContact O-N 3.11Å; A139-T142 VanDerWaalsContact O-N 3.1Å; A139-Q143 PolarHBondContact O-N 3.29Å
140Q98.8Very high98.3Very high74 Ų7469.8 Ų69.835%0.34636%0.362SS..Hα-helixtrans-61.2-27.2173.2-71.917510.800112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.95Å; D136-Q140 WeakPolarHBondContact O-CG 3.41Å; D136-Q140 PolarHBondContact O-N 3.29Å; D136-Q140 VanDerWaalsContact O-N 3.09Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.39Å; Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.03Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.3Very high98.3Very high61 Ų6164.6 Ų64.631%0.31335%0.345SS..Hα-helixtrans-65.5-46.1174.2-55.4174.8000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.17Å; Y83-I141 HydrophobicContact CD2-CD1 4.4Å; Y83-I141 HydrophobicContact CE1-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.29Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.15Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 WeakPolarHBondContact O-CG1 3.28Å; A138-I141 PolarHBondContact O-N 2.82Å; A139-I141 PolarHBondContact O-N 3.21Å; I141-K145 WeakPolarHBondContact O-CG 3.21Å; I141-K145 PolarHBondContact O-N 3.34Å
142T98.3Very high98.3Very high17 Ų1762.7 Ų62.710%0.10433%0.332CS..Hα-helixtrans-64.3-45.4175.5-67.30000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.32Å; I123-T142 HydrophobicContact CD1-CG2 4.13Å; A139-T142 PolarHBondContact O-N 3.11Å; A139-T142 VanDerWaalsContact O-N 3.1Å; T142-R144 PolarHBondContact O-N 3.38Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.83Å; T142-K145 VanDerWaalsContact O-N 3.14Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.36Å; T142-W146 PolarHBondContact O-N 3.14Å
143Q98.7Very high98.3Very high40 Ų4067.6 Ų67.619%0.18736%0.356CS..Hα-helixtrans-51.8-53.2178.6175.4172.517.300111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.86Å; W132-Q143 HydrophobicContact CB-CG 4.13Å; W132-Q143 PolarHBondContact O-NE2 2.83Å; A134-Q143 HydrophobicContact CB-CB 4.38Å; A139-Q143 PolarHBondContact O-N 3.29Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.49Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.14Å; Q143-E147 PolarHBondContact NE2-OE1 3.3Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 3.47Å
144R98.6Very high98.2Very high159 Ų15970 Ų7060%0.636%0.361SS*.Hα-helixtrans-60.3-38.2-178.7-68.6170.8-167.2157.28112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.25Å; Q140-R144 PolarHBondContact O-N 3.03Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.38Å; R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.23Å
145K98.1Very high98.1Very high112 Ų11270 Ų7049%0.48736%0.358SS..Hα-helixtrans-66-45.5176.6-71.5176.6177.7-177.50111.6Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.82Å; I141-K145 WeakPolarHBondContact O-CG 3.21Å; I141-K145 PolarHBondContact O-N 3.34Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 2.83Å; T142-K145 VanDerWaalsContact O-N 3.14Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.05Å; K145-A148 PolarHBondContact O-N 3.46Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 3.45Å
146W98.3Very high98.1Very high56 Ų5670.6 Ų70.621%0.21235%0.348CS..Hα-helixtrans-69.6-34.8-179.3-74.64.6000112.8Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CH2 3.82Å; Y115-W146 HydrophobicContact CD2-CZ3 4.31Å; Y115-W146 AromaticContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CH2 3.46Å; Y115-W146 VanDerWaalsContact CE2-CH2 3.46Å; Y115-W146 HydrophobicContact CE2-CZ2 4.45Å; Y115-W146 HydrophobicContact CE2-CZ3 4.12Å; Y115-W146 AromaticContact CZ-CH2 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å; W132-W146 AromaticContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 3.86Å; W132-W146 HydrophobicContact CD2-CZ3 4.39Å; W132-W146 AromaticContact CE2-CE3 3.65Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CE3-CZ3 3.89Å; W132-W146 HydrophobicContact CH2-CD2 4.49Å; W132-W146 AromaticContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CE3 3.35Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.92Å; W132-W146 HydrophobicContact CZ2-CZ3 3.92Å; W132-W146 AromaticContact CZ3-CE3 3.61Å; W132-W146 HydrophobicContact CZ3-CE3 3.61Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.68Å; T142-W146 HydrophobicContact CG2-CE3 4.11Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.83Å; T142-W146 HydrophobicContact CG2-CZ3 4.36Å; T142-W146 PolarHBondContact O-N 3.14Å; Q143-W146 PolarHBondContact O-N 3.49Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.42Å; W146-R150 PolarHBondContact O-N 3.4Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.2Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 2.84Å
147E98.4Very high98.1Very high91 Ų9171 Ų7143%0.42536%0.359SS..Hα-helixtrans-65.6-45.8171.9-73.2171172.900111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.27Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.14Å; Q143-E147 PolarHBondContact NE2-OE1 3.3Å; Q143-E147 WeakPolarHBondContact O-CB 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.49Å; Q143-E147 PolarHBondContact O-N 3.47Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.42Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.11Å
148A98.4Very high98.1Very high87 Ų8768.2 Ų68.272%0.71934%0.337SS*.Hα-helixtrans-61.9-36.4175.800000112.7R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.4Å; R144-A148 PolarHBondContact O-N 3.23Å; K145-A148 PolarHBondContact O-N 3.46Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A97.9Very high98.1Very high52 Ų5268 Ų6843%0.4334%0.335SS..THydrogen-bonded Turntrans-84.9-2.2177.100000114.1K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 3.45Å; W146-A149 CarbonylContact O-C 3.57Å; W146-A149 PolarHBondContact O-N 3.42Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.42Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.09Å
150R97.7Very high98.1Very high158 Ų15872.3 Ų72.360%0.59636%0.355SS*.THydrogen-bonded Turntrans54.636.8-177.6-56.4-179.8174.1-148.85.1113.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.4Å; E147-R150 PolarHBondContact O-N 3.01Å; E147-R150 VanDerWaalsContact O-N 3.11Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 2.78Å; R150-E153 HydrophobicContact CB-CG 4.22Å; R150-E153 WeakPolarHBondContact CD-OE1 3.37Å; R150-E153 IonicContact NH1-OE1 3.4Å; R150-E153 PolarHBondContact NH1-OE1 3.29Å; R150-E153 IonicContact NH1-OE2 3.87Å; R150-E153 WeakPolarHBondContact O-CB 3.46Å; R150-E153 PolarHBondContact O-N 3.3Å
151E97.7Very high98.1Very high63 Ų6369.8 Ų69.829%0.29435%0.349SS..Hα-helixtrans-58.2-33.5-177.9-68-70.2176.900112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.19Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.88Å; W146-E151 HydrophobicContact CG-CB 4.2Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 2.84Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.07Å; A149-E151 PolarHBondContact O-N 3.09Å; E151-E153 PolarHBondContact O-N 3.07Å; E151-Q154 PolarHBondContact O-N 2.98Å; E151-L155 PolarHBondContact O-N 3.43Å
152A98.2Very high98.1Very high8 Ų871 Ų717%0.06636%0.355CS..Hα-helixtrans-59.8-33.717700000112.5L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 3.99Å; W132-A152 HydrophobicContact CZ2-CB 4.44Å; R150-A152 PolarHBondContact O-N 2.78Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 2.8Å
153E97.8Very high98.1Very high112 Ų11270.2 Ų70.252%0.52335%0.35SS..Hα-helixtrans-67.2-41.1178.7-63.1178.6-171.900111.3R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.22Å; R150-E153 WeakPolarHBondContact CD-OE1 3.37Å; R150-E153 IonicContact NH1-OE1 3.4Å; R150-E153 PolarHBondContact NH1-OE1 3.29Å; R150-E153 IonicContact NH1-OE2 3.87Å; R150-E153 WeakPolarHBondContact O-CB 3.46Å; R150-E153 PolarHBondContact O-N 3.3Å; E151-E153 PolarHBondContact O-N 3.07Å; E153-A157 PolarHBondContact O-N 2.62Å
154Q96.3Very high98.1Very high126 Ų12668.7 Ų68.759%0.58934%0.344SS*.Hα-helixtrans-67.9-44.9178.2-60.2-174.834.600111.6E151 R156 A157 Y158E151-Q154 PolarHBondContact O-N 2.98Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.38Å; Q154-A157 PolarHBondContact O-N 3.17Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å
155L97.6Very high98.1Very high26 Ų2666.6 Ų66.614%0.13634%0.341CS..Hα-helixtrans-64.1-41.4177.1-72.1168.9000111.4D113 L125 W132 E151 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.31Å; L125-L155 HydrophobicContact CD2-CB 4.28Å; W132-L155 HydrophobicContact CH2-CD1 3.29Å; W132-L155 HydrophobicContact CZ2-CD1 3.68Å; W132-L155 HydrophobicContact CZ3-CD1 4.44Å; E151-L155 PolarHBondContact O-N 3.43Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.48Å; L155-Y158 PolarHBondContact O-N 3.04Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.27Å; L155-L159 PolarHBondContact O-N 3.25Å
156R98.2Very high98.1Very high70 Ų7063.2 Ų63.226%0.26433%0.325SS..Hα-helixtrans-59.2-44.8174.8-176.7173.7179.5-136-14.5111.9L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 3.99Å; L129-R156 HydrophobicContact CB-CG 3.84Å; L129-R156 HydrophobicContact CD1-CG 4.12Å; A152-R156 WeakPolarHBondContact O-CB 3.39Å; A152-R156 PolarHBondContact O-N 2.8Å; Q154-R156 VanDerWaalsContact C-N 3.33Å; Q154-R156 PolarHBondContact O-N 3.38Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.89Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.91Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.51Å; R156-E160 PolarHBondContact NE-OE1 3.32Å; R156-E160 IonicContact NE-OE2 3.07Å; R156-E160 PolarHBondContact NE-OE2 2.89Å; R156-E160 IonicContact NH2-OE1 3.67Å; R156-E160 PolarHBondContact NH2-OE1 3.1Å; R156-E160 IonicContact NH2-OE2 2.62Å; R156-E160 PolarHBondContact NH2-OE2 3.17Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.13Å
157A98.3Very high98.1Very high65 Ų6560.6 Ų60.654%0.53732%0.315SS..Hα-helixtrans-60.2-39.9176.700000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.62Å; Q154-A157 PolarHBondContact O-N 3.17Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.48Å; A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.1Very high98Very high50 Ų5062 Ų6220%0.19632%0.317CS..Iπ-helixtrans-65.5-47.9173.4169.4-100.1000112.2Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.84Å; Y98-Y158 HydrophobicContact CD2-CE1 3.84Å; Y98-Y158 AromaticContact CE2-CE1 3.71Å; Y98-Y158 HydrophobicContact CE2-CE1 3.71Å; Y98-Y158 AromaticContact CE2-CZ 3.95Å; Q154-Y158 PolarHBondContact O-N 3.27Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å; L155-Y158 PolarHBondContact O-N 3.04Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 2.89Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.33Å; Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.36Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.45Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 3.09Å
159L98.6Very high97.9Very high1 Ų163.3 Ų63.31%0.00530%0.303CS..Iπ-helixtrans-69-38.7-174.4-69.9170000112.6G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.12Å; L125-L159 HydrophobicContact CD2-CD1 3.83Å; L129-L159 HydrophobicContact CD1-CB 4.28Å; L129-L159 HydrophobicContact CD1-CD1 4.37Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.27Å; L155-L159 PolarHBondContact O-N 3.25Å; R156-L159 PolarHBondContact O-N 3.01Å
160E98.1Very high97.9Very high90 Ų9060.9 Ų60.942%0.42128%0.283SS..Iπ-helixtrans-79.1-24.7176.9-69.1-179.5166.700113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.35Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.85Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.91Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.51Å; R156-E160 PolarHBondContact NE-OE1 3.32Å; R156-E160 IonicContact NE-OE2 3.07Å; R156-E160 PolarHBondContact NE-OE2 2.89Å; R156-E160 IonicContact NH2-OE1 3.67Å; R156-E160 PolarHBondContact NH2-OE1 3.1Å; R156-E160 IonicContact NH2-OE2 2.62Å; R156-E160 PolarHBondContact NH2-OE2 3.17Å; R156-E160 WeakPolarHBondContact O-CB 3.33Å; R156-E160 PolarHBondContact O-N 3.13Å
161G98.1Very high97.8Very high21 Ų2153.9 Ų53.922%0.21626%0.257CS..Iπ-helixtrans-108.5-95.8-17800000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.3Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.15Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 3.35Å; G161-E165 PolarHBondContact O-N 3.35Å
162L98Very high97.7Very high87 Ų8759 Ų5946%0.45528%0.279SS..Iπ-helixtrans-54.6-38.1-169.3-70.3176.8000113.5Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.83Å; Y158-L162 HydrophobicContact CD2-CD1 4.36Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.45Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-V164 PolarHBondContact O-N 2.97Å; L162-E165 PolarHBondContact O-N 2.87Å; L162-W166 WeakPolarHBondContact O-CB 3.46Å; L162-W166 PolarHBondContact O-N 3.24Å
163C98.5Very high97.5Very high0 Ų060.6 Ų60.60%029%0.286CS..Hα-helixtrans-59.7-48.2178.3-170.70000111.4M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.34Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.41Å; C100-C163 PolarHBondContact N-SG 3.38Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.24Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.85Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 HydrophobicContact CE2-CB 4.46Å; Y158-C163 WeakPolarHBondContact O-CB 3.5Å; Y158-C163 PolarHBondContact O-N 3.09Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 3.15Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-W166 PolarHBondContact O-N 3.17Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.95Å
164V98.6Very high97.4Very high8 Ų855.4 Ų55.45%0.04826%0.262CS..Hα-helixtrans-65.5-42.3178.7175.90000111.1V102 G106 L108 G161 L162 L167 R168V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 3.99Å; V102-V164 HydrophobicContact CG1-CG2 3.97Å; G106-V164 WeakPolarHBondContact O-CG1 3.19Å; L108-V164 HydrophobicContact CB-CG2 3.99Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å; G161-V164 PolarHBondContact O-N 3.35Å; L162-V164 PolarHBondContact O-N 2.97Å; V164-L167 PolarHBondContact O-N 3.31Å; V164-R168 WeakPolarHBondContact O-CB 3.48Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.46Å
165E98.3Very high97.2Very high115 Ų11555.7 Ų55.754%0.53726%0.261SS..Hα-helixtrans-61.7-47.3178.3-69.9175.8-176.500112.2G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.35Å; L162-E165 PolarHBondContact O-N 2.87Å; E165-R168 PolarHBondContact O-N 3.21Å; E165-R169 PolarHBondContact O-N 3.01Å
166W98.1Very high96.7Very high42 Ų4261.7 Ų61.716%0.15929%0.289CS..Hα-helixtrans-66.8-42.7178.3-82105.2000112M4 Y58 L162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.35Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.29Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.25Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 3.72Å; Y58-W166 HydrophobicContact CE2-CZ3 3.72Å; L162-W166 WeakPolarHBondContact O-CB 3.46Å; L162-W166 PolarHBondContact O-N 3.24Å; C163-W166 PolarHBondContact O-N 3.17Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.73Å; W166-R169 WeakPolarHBondContact O-CB 3.24Å; W166-R169 PolarHBondContact O-N 2.94Å; W166-R169 VanDerWaalsContact O-N 3.14Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CE3-CD1 4.44Å; W166-Y170 AromaticContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE2 4.17Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.9Å; W166-Y170 HydrophobicContact CZ3-CE1 3.9Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.36Å; W166-Y170 VanDerWaalsContact O-CG 3.27Å; W166-Y170 PolarHBondContact O-N 3.14Å
167L98.3Very high96.2Very high0 Ų062.3 Ų62.30%030%0.3CS..Hα-helixtrans-58.5-45.9175.6175.951.7000111.4H2 S3 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.33Å; H2-L167 HydrophobicContact CB-CD2 4.44Å; S3-L167 WeakPolarHBondContact O-CD1 3.29Å; M4-L167 HydrophobicContact CB-CB 4.09Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.31Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.29Å; V102-L167 HydrophobicContact CB-CD2 4.32Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.21Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.95Å; V164-L167 PolarHBondContact O-N 3.31Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.18Å; L167-Y170 PolarHBondContact O-N 2.96Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.5Å; L167-L171 PolarHBondContact O-N 3.08Å
168R97.1Very high95.7Very high120 Ų12060.1 Ų60.145%0.45328%0.279SS..Hα-helixtrans-60.9-40.7175.7-72.3172.2-179.9-174.7-0.1112.4G106 V164 E165 W166 K172G106-R168 PolarHBondContact O-NE 3.28Å; G106-R168 PolarHBondContact O-NH2 2.62Å; V164-R168 WeakPolarHBondContact O-CB 3.48Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.43Å; V164-R168 PolarHBondContact O-N 3.46Å; E165-R168 PolarHBondContact O-N 3.21Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 2.73Å; R168-K172 PolarHBondContact O-N 3.49Å
169R97Very high95Very high116 Ų11661.9 Ų61.944%0.43829%0.289SS..Hα-helixtrans-62.4-46.9175.7177.7174.3172.5129.20.8111.3E54 E165 W166 L167 K172 N173E54-R169 IonicContact OE1-CZ 3.68Å; E54-R169 VanDerWaalsContact OE1-CZ 3.26Å; E54-R169 IonicContact OE1-NE 2.9Å; E54-R169 PolarHBondContact OE1-NE 2.91Å; E54-R169 IonicContact OE1-NH2 3.7Å; E54-R169 PolarHBondContact OE1-NH2 2.88Å; E54-R169 IonicContact OE2-CZ 3.89Å; E54-R169 IonicContact OE2-NE 3.6Å; E54-R169 PolarHBondContact OE2-NE 3.01Å; E54-R169 IonicContact OE2-NH2 3.29Å; E54-R169 PolarHBondContact OE2-NH2 3.19Å; E165-R169 PolarHBondContact O-N 3.01Å; W166-R169 WeakPolarHBondContact O-CB 3.24Å; W166-R169 PolarHBondContact O-N 2.94Å; W166-R169 VanDerWaalsContact O-N 3.14Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.18Å; R169-K172 WeakPolarHBondContact O-CB 3.35Å; R169-K172 PolarHBondContact O-N 2.72Å; R169-N173 PolarHBondContact O-N 3.02Å; R169-N173 PolarHBondContact O-OD1 3.47Å
170Y97.1Very high93.8Very high1 Ų171 Ų710%0.00432%0.324CS..Hα-helixtrans-64.9-40179-62.5-32.1000112.7M4 V27 F32 W50 V51 Y58 W166 L167 K172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.76Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å; V27-Y170 HydrophobicContact CG2-CD2 3.85Å; V27-Y170 HydrophobicContact CG2-CG 4.3Å; F32-Y170 HydrophobicContact CE2-CD2 4.4Å; F32-Y170 AromaticContact CE2-CE2 3.76Å; F32-Y170 HydrophobicContact CE2-CE2 3.76Å; F32-Y170 AromaticContact CE2-CZ 3.92Å; F32-Y170 HydrophobicContact CZ-CD2 4.29Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CE3-CD1 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 HydrophobicContact CZ3-CE1 4.46Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; V51-Y170 HydrophobicContact CG2-CE1 4.36Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.25Å; Y58-Y170 PolarHBondContact OH-OH 3.26Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CE3-CD1 4.44Å; W166-Y170 AromaticContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE1 3.56Å; W166-Y170 HydrophobicContact CE3-CE2 4.17Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.9Å; W166-Y170 HydrophobicContact CZ3-CE1 3.9Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.36Å; W166-Y170 VanDerWaalsContact O-CG 3.27Å; W166-Y170 PolarHBondContact O-N 3.14Å; L167-Y170 PolarHBondContact O-N 2.96Å; Y170-K172 VanDerWaalsContact C-N 3.3Å; Y170-K172 PolarHBondContact O-N 3.42Å; Y170-N173 PolarHBondContact O-N 3.17Å; Y170-G174 PolarHBondContact O-N 3.05Å
171L96.4Very high91.7Very high11 Ų1175 Ų756%0.05837%0.373CS..Hα-helixtrans-62.5-36.8173.5-70.6168.6000112.6H2 V27 L167 K175 L178H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 4.05Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4Å; V27-L171 HydrophobicContact CG1-CG 4.46Å; L167-L171 HydrophobicContact CD1-CD1 3.86Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 WeakPolarHBondContact O-CB 3.44Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.5Å; L167-L171 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.15Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å
172K95.4Very high91.4Very high171 Ų17177.8 Ų77.874%0.74338%0.38SS*.Hα-helixtrans-67-45.8174.1-175.5-179.4177.8-176.90111.4R168 R169 Y170R168-K172 PolarHBondContact O-N 3.49Å; R169-K172 WeakPolarHBondContact O-CB 3.35Å; R169-K172 PolarHBondContact O-N 2.72Å; Y170-K172 VanDerWaalsContact C-N 3.3Å; Y170-K172 PolarHBondContact O-N 3.42Å
173N94.9Very high91Very high41 Ų4177.3 Ų77.322%0.21938%0.377CS..Hα-helixtrans-66.1-43.7-179.1-64.4-5.4000111.6W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.37Å; Q53-N173 PolarHBondContact NE2-ND2 3.16Å; Q53-N173 PolarHBondContact NE2-OD1 2.63Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.1Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å; R169-N173 PolarHBondContact O-N 3.02Å; R169-N173 PolarHBondContact O-OD1 3.47Å; Y170-N173 PolarHBondContact O-N 3.17Å
174G93.9Very high90.6Very high2 Ų281.6 Ų81.62%0.02140%0.397CS..THydrogen-bonded Turntrans-96.117.3-17700000114.2Y170 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.05Å; G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 PolarHBondContact O-N 3.38Å; G174-T177 PolarHBondContact O-OG1 3.4Å; G174-L178 PolarHBondContact O-N 3.49Å
175K91.9Very high90.1Very high133 Ų13385.9 Ų85.958%0.57842%0.418SS*.Hα-helixtrans-48.2-43.6-172.6-178.4178.1-179.4-174.60112.9L171 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.49Å; L171-K175 PolarHBondContact O-N 3.15Å; K175-T177 PolarHBondContact O-N 3.39Å; K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 3.39Å
176E88.3Confident89.6Confident152 Ų15284.1 Ų84.171%0.7141%0.41SS*.Hα-helixtrans-68-13.7-179-63.9-174.1176.300114.1G174 R180G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 VanDerWaalsContact O-CD 3.26Å; E176-R180 WeakPolarHBondContact O-CD 3.36Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 2.96Å; E176-R180 PolarHBondContact O-NH2 3.11Å
177T87.6Confident89.1Confident83 Ų8386.9 Ų86.951%0.50943%0.427SS..Hα-helixtrans-116.3-42.9-178.553.80000112.2G174 K175G174-T177 PolarHBondContact O-N 3.38Å; G174-T177 PolarHBondContact O-OG1 3.4Å; K175-T177 PolarHBondContact O-N 3.39Å
178L87.3Confident88.4Confident18 Ų1893.1 Ų93.19%0.09446%0.458CS..Hα-helixtrans-83.9-18.5-174.7-61.2172.1000113.6V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.43Å; V27-L178 HydrophobicContact CG1-CD1 3.82Å; V27-L178 HydrophobicContact CG1-CD2 4.28Å; T30-L178 HydrophobicContact CG2-CD2 4.18Å; W50-L178 HydrophobicContact CD2-CD1 4.42Å; W50-L178 HydrophobicContact CH2-CD1 4.41Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.28Å; G174-L178 PolarHBondContact O-N 3.49Å
179Q83.3Confident87.8Confident87 Ų8791 Ų9141%0.40746%0.458SS..THydrogen-bonded Turntrans-120.122.5-177.4-58.6-174.4-10.700112.6K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.48Å; K175-Q179 PolarHBondContact O-N 3.39Å; Q179-A181 PolarHBondContact O-N 2.84Å
180R74.6Confident87Confident193 Ų19388.9 Ų88.973%0.72846%0.46SS*.  trans-74.3120.3167.2-74.5-172.2-178.3-179.88.4108.4E176E176-R180 VanDerWaalsContact O-CD 3.26Å; E176-R180 WeakPolarHBondContact O-CD 3.36Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.45Å; E176-R180 PolarHBondContact O-NE 2.96Å; E176-R180 PolarHBondContact O-NH2 3.11Å
181A53.3Low86.1Confident175 Ų17596.9 Ų96.9100%1.44650%0.501SS*.  trans-72016900000110.7Q179Q179-A181 PolarHBondContact O-N 2.84Å

Retrieved 181 of 181 residues in 57.9 ms (Link to these results)

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