A0A060VG20_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VG20, Species HUMAN (Homo sapiens, Human), Gene HLA-A, 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 high107 Ų10737.3 Ų37.375%0.74821%0.207SC*.  0153.1043.30000107.2V102S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.43Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.4Å
2H97.9Very high98.1Very high45 Ų4535.6 Ų35.621%0.20820%0.199CC..EExtended strand (participates in β ladder)trans-139.5161.2-179.3-66.3-77.2000110.2D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.91Å; H2-D28 IonicContact CG-OD2 3Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.12Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.26Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 PolarHBondContact O-N 2.73Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.36Å
3S98.5Very high97.9Very high28 Ų2837.9 Ų37.920%0.19620%0.203CC..EExtended strand (participates in β ladder)trans-135.5150.6179.663.30000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; S3-D28 PolarHBondContact N-OD1 3.25Å; S3-D28 PolarHBondContact O-N 2.78Å; S3-D28 PolarHBondContact OG-OD1 3.22Å; S3-C100 WeakPolarHBondContact CA-O 3.31Å; S3-D101 VanDerWaalsContact CB-OD1 3.29Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å
4M98.8Very high97.4Very high0 Ų039.1 Ų39.10%021%0.214CC..EExtended strand (participates in β ladder)trans-124.9128.9166.3-171.6168.261.300108.5Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.23Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.3Å; M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.31Å; M4-C100 PolarHBondContact N-O 3.13Å; M4-C100 PolarHBondContact O-N 2.9Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 2.84Å; M4-C163 WeakPolarHBondContact CE-SG 3.25Å; M4-W166 HydrophobicContact CE-CB 4.11Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å
5R98.8Very high97Very high48 Ų4842.4 Ų42.418%0.18126%0.261CS..EExtended strand (participates in β ladder)trans-133.7136.2-179.2-62.1-64177.490.411.1111.1F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.58Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; R5-G25 CarbonylContact O-C 3.48Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; R5-Y26 PolarHBondContact N-O 3.2Å; R5-Y26 PolarHBondContact O-N 2.83Å; R5-M97 PolarHBondContact NH1-SD 2.9Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; R5-Y98 WeakPolarHBondContact CA-O 3.23Å; R5-D101 IonicContact CZ-OD1 3.54Å; R5-D101 IonicContact NE-OD1 3.46Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 IonicContact NH2-OD2 3.71Å; R5-Y112 PolarHBondContact NH2-OH 2.86Å
6Y98.8Very high96.6Very high10 Ų1053.4 Ų53.44%0.03930%0.296CS..EExtended strand (participates in β ladder)trans-110.9139.8166.6-71.7-89.3000109.5M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.3Å; M4-Y6 HydrophobicContact CG-CE2 4.23Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; Y6-F8 HydrophobicContact CD1-CE1 4.4Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; Y6-F32 HydrophobicContact CE1-CZ 4.17Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.39Å; Y6-V33 HydrophobicContact CE1-CG2 3.94Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.9Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.13Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 3.05Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.8Very high96.2Very high83 Ų8353.8 Ų53.836%0.36432%0.315SS..EExtended strand (participates in β ladder)trans-124.2118.7175.9-57-95.8000108.9R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.58Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; F7-A23 WeakPolarHBondContact O-CA 3.44Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.23Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.24Å; F7-V24 PolarHBondContact O-N 3.1Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.9Å; F7-Y26 HydrophobicContact CE2-CD2 3.9Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; F7-I96 CarbonylContact C-O 3.57Å; F7-I96 VanDerWaalsContact CA-O 3.32Å; F7-I96 WeakPolarHBondContact CA-O 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4Å
8F98.8Very high96Very high3 Ų356.8 Ų56.81%0.01333%0.326CS..EExtended strand (participates in β ladder)trans-106.3140.6173.7-59.2-13.8000109.3Y6 F21 I22 A23 H69 Q95 I96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.4Å; F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 3.98Å; F8-F21 HydrophobicContact CD1-CZ 4.2Å; F8-F21 HydrophobicContact CD2-CE2 4.33Å; F8-F21 AromaticContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CE2-CZ 4.42Å; F8-F21 HydrophobicContact CG-CE2 4.23Å; F8-F21 AromaticContact CG-CZ 3.78Å; F8-F21 HydrophobicContact CG-CZ 3.78Å; F8-I22 CarbonylContact C-O 3.57Å; F8-I22 WeakPolarHBondContact CA-O 3.42Å; F8-A23 HydrophobicContact CD1-CB 3.34Å; F8-A23 HydrophobicContact CE1-CB 3.45Å; F8-A23 VanDerWaalsContact CE1-CB 3.45Å; F8-A23 HydrophobicContact CG-CB 4.36Å; F8-A23 HydrophobicContact CZ-CB 4.49Å; F8-H69 HydrophobicContact CD2-CB 4.5Å; F8-H69 HydrophobicContact CE2-CB 4.16Å; F8-H69 AromaticContact CE2-CD2 3.56Å; F8-H69 AromaticContact CE2-CG 3.77Å; F8-Q95 CarbonylContact O-C 3.53Å; F8-Q95 VanDerWaalsContact O-CA 3.31Å; F8-Q95 WeakPolarHBondContact O-CA 3.34Å; F8-I96 HydrophobicContact CB-CB 4.26Å; F8-I96 PolarHBondContact N-O 3.36Å; F8-I96 PolarHBondContact O-N 3.36Å; F8-Y98 HydrophobicContact CD2-CE1 4.11Å; F8-Y98 HydrophobicContact CE1-CE1 4.01Å; F8-Y98 AromaticContact CE2-CE1 3.55Å; F8-Y98 HydrophobicContact CE2-CE1 3.55Å; F8-Y98 AromaticContact CZ-CE1 3.52Å; F8-Y98 HydrophobicContact CZ-CE1 3.52Å; F8-Y98 AromaticContact CZ-CZ 3.77Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.31Å
9T98.8Very high96Very high40 Ų4055.1 Ų55.125%0.24532%0.316CS..EExtended strand (participates in β ladder)trans-136.2123.9174.1-60.30000108.2V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.99Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; T9-I22 PolarHBondContact N-O 3.12Å; T9-I22 PolarHBondContact O-N 3.42Å; T9-T93 HydrophobicContact CG2-CG2 3.95Å; T9-I94 CarbonylContact C-O 3.55Å; T9-I94 WeakPolarHBondContact CA-O 3.45Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å
10S98.4Very high96.1Very high1 Ų156.6 Ų56.61%0.00732%0.317CS..EExtended strand (participates in β ladder)trans-119.1125.7172.3-166.40000110.1R20 L77 T93 I94S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.16Å; S10-L77 WeakPolarHBondContact OG-CD1 3.21Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.04Å; S10-I94 PolarHBondContact N-O 2.81Å; S10-I94 PolarHBondContact O-N 2.83Å
11V98.3Very high96.2Very high45 Ų4553.9 Ų53.927%0.27330%0.302SS..EExtended strand (participates in β ladder)trans-119.5116.7-178-173.50000108.8T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.99Å; V11-P19 CarbonylContact O-C 3.49Å; V11-P19 WeakPolarHBondContact O-CA 3.29Å; V11-P19 WeakPolarHBondContact O-CB 3.07Å; V11-R20 PolarHBondContact N-O 3.36Å; V11-R20 PolarHBondContact O-N 3.45Å; V11-H92 WeakPolarHBondContact CA-O 3.42Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å
12S97.3Very high96.4Very high17 Ų1750.6 Ų50.612%0.11928%0.275CS..  trans-70.2143.9173.175.20000110.6S91 H92S12-S91 WeakPolarHBondContact O-CB 3.41Å; S12-S91 PolarHBondContact O-OG 3.28Å; S12-H92 PolarHBondContact N-O 2.61Å; S12-H92 PolarHBondContact OG-N 3.19Å; S12-H92 PolarHBondContact OG-O 2.91Å
13R95.5Very high96.5Very high66 Ų6648.5 Ų48.525%0.24927%0.266CS..  trans-133.573.1-175.3-58.4179.7-71.7-166.2-9.4110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.1Å; R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.99Å; R13-E18 PolarHBondContact NE-O 3.34Å; R13-E18 PolarHBondContact NH2-O 2.73Å; R13-D38 IonicContact CZ-OD1 3.46Å; R13-D38 IonicContact CZ-OD2 3.3Å; R13-D38 IonicContact NH1-OD1 3.98Å; R13-D38 PolarHBondContact NH1-OD1 2.86Å; R13-D38 IonicContact NH1-OD2 2.61Å; R13-D38 PolarHBondContact NH1-OD2 3.5Å; R13-D38 IonicContact NH2-OD1 3.03Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 3.79Å
14P91Very high96.5Very high54 Ų5448.1 Ų48.135%0.35126%0.262SS..THydrogen-bonded Turntrans-50.6129.7-178.5-25.433.5000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.48Å; P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; P14-G90 WeakPolarHBondContact CG-O 3.04Å
15G90.4Very high96.5Very high89 Ų8948.1 Ų48.192%0.91826%0.262SS*.THydrogen-bonded Turntrans72.83.3-178.400000115.9R13R13-G15 PolarHBondContact O-N 3.1Å
16R91.1Very high96.5Very high218 Ų21849.2 Ų49.282%0.82327%0.267SS*.SBendtrans-126.523.4-180-57.7-176.2-180-1740.1113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.06Å; R13-R16 PolarHBondContact O-N 2.99Å; P14-R16 PolarHBondContact O-N 3.48Å
17G90.3Very high96.5Very high60 Ų6048.7 Ų48.762%0.61927%0.265SS*.SBendtrans92.6-157.3177.400000114
18E92.7Very high96.4Very high109 Ų10946.7 Ų46.751%0.50926%0.258SS..SBendtrans-67.5154.6-176.3-66.7-67.6167.600112.4R13 R20 R74R13-E18 PolarHBondContact NE-O 3.34Å; R13-E18 PolarHBondContact NH2-O 2.73Å; E18-R20 PolarHBondContact O-N 2.94Å; E18-R74 VanDerWaalsContact CD-NH1 3.3Å; E18-R74 IonicContact OE1-NH1 2.72Å; E18-R74 PolarHBondContact OE1-NH1 3.48Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; E18-R74 IonicContact OE2-CZ 3.19Å; E18-R74 IonicContact OE2-NE 2.94Å; E18-R74 IonicContact OE2-NH1 3.83Å; E18-R74 PolarHBondContact OE2-NH1 3.37Å
19P96.2Very high96.3Very high23 Ų2354.1 Ų54.115%0.14930%0.298CS..PPolyproline II helixtrans-54138.3173.6-25.234.8000112V11 R74 L77V11-P19 CarbonylContact O-C 3.49Å; V11-P19 WeakPolarHBondContact O-CA 3.29Å; V11-P19 WeakPolarHBondContact O-CB 3.07Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.2Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.62Å
20R97.9Very high96.2Very high85 Ų8554.9 Ų54.932%0.32130%0.302SS..EExtended strand (participates in β ladder)trans-75.3132.6170.9-169.9175.7180-179.5-2.7108.4S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.57Å; S10-R20 WeakPolarHBondContact CA-O 3.16Å; V11-R20 PolarHBondContact N-O 3.36Å; V11-R20 PolarHBondContact O-N 3.45Å; E18-R20 PolarHBondContact O-N 2.94Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 3.27Å; R20-D36 IonicContact NE-OD1 2.84Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 3.73Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 2.95Å; R20-D36 IonicContact NH2-OD2 3.63Å; R20-D36 PolarHBondContact NH2-OD2 3.3Å; R20-S37 WeakPolarHBondContact CA-OG 3.31Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 IonicContact CZ-OD2 3.42Å; R20-D38 IonicContact NE-OD2 3.53Å; R20-D38 PolarHBondContact NE-OD2 2.83Å
21F98.5Very high96.2Very high0 Ų057.3 Ų57.30%031%0.314CS..EExtended strand (participates in β ladder)trans-118.9126.4173.7-178.7-91.8000110.1F8 T9 A23 F35 S37 V66 H69 S70 H73F8-F21 HydrophobicContact CB-CE2 3.97Å; F8-F21 HydrophobicContact CB-CZ 3.98Å; F8-F21 HydrophobicContact CD1-CZ 4.2Å; F8-F21 HydrophobicContact CD2-CE2 4.33Å; F8-F21 AromaticContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CD2-CZ 3.92Å; F8-F21 HydrophobicContact CE2-CZ 4.42Å; F8-F21 HydrophobicContact CG-CE2 4.23Å; F8-F21 AromaticContact CG-CZ 3.78Å; F8-F21 HydrophobicContact CG-CZ 3.78Å; T9-F21 WeakPolarHBondContact O-CA 3.45Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.23Å; F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CE1-CD1 4.2Å; F21-S37 PolarHBondContact N-OG 3.26Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 2.91Å; F21-V66 HydrophobicContact CE1-CB 4.22Å; F21-H69 HydrophobicContact CE2-CB 4.37Å; F21-H69 HydrophobicContact CZ-CB 3.92Å; F21-S70 WeakPolarHBondContact CB-OG 3.29Å; F21-H73 HydrophobicContact CD2-CB 4.3Å; F21-H73 HydrophobicContact CE2-CB 4.47Å; F21-H73 AromaticContact CE2-CE1 3.8Å; F21-H73 AromaticContact CE2-CG 3.86Å; F21-H73 AromaticContact CE2-ND1 3.72Å; F21-H73 AromaticContact CE2-NE2 3.97Å
22I98.7Very high96.2Very high38 Ų3855.1 Ų55.120%0.19530%0.301CS..EExtended strand (participates in β ladder)trans-122.4133.7175.1-58.1174.1000107.5F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.57Å; F8-I22 WeakPolarHBondContact CA-O 3.42Å; T9-I22 PolarHBondContact N-O 3.12Å; T9-I22 PolarHBondContact O-N 3.42Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; I22-F35 WeakPolarHBondContact CA-O 3.19Å
23A98.8Very high96.3Very high1 Ų154.4 Ų54.41%0.00830%0.295CS..EExtended strand (participates in β ladder)trans-124.8135.9169.300000109.6F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.44Å; F8-A23 HydrophobicContact CD1-CB 3.34Å; F8-A23 HydrophobicContact CE1-CB 3.45Å; F8-A23 VanDerWaalsContact CE1-CB 3.45Å; F8-A23 HydrophobicContact CG-CB 4.36Å; F8-A23 HydrophobicContact CZ-CB 4.49Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.23Å; A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; A23-F35 HydrophobicContact CB-CB 4.25Å; A23-F35 PolarHBondContact N-O 2.91Å; A23-F35 PolarHBondContact O-N 3.48Å; A23-V66 HydrophobicContact CB-CG1 3.93Å
24V98.9Very high96.5Very high21 Ų2154.3 Ų54.313%0.12730%0.295CS..EExtended strand (participates in β ladder)trans-133144.9173.5-63.50000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.41Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.23Å; F7-V24 HydrophobicContact CG-CG2 4.45Å; F7-V24 PolarHBondContact N-O 3.24Å; F7-V24 PolarHBondContact O-N 3.1Å; I22-V24 HydrophobicContact CG2-CG1 4.27Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.1Å
25G98.8Very high96.8Very high0 Ų051.9 Ų51.90%028%0.279CS..EExtended strand (participates in β ladder)trans-121140.317700000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.48Å; R5-G25 WeakPolarHBondContact O-CA 3.19Å; G25-Q31 WeakPolarHBondContact O-CA 3.3Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.07Å; G25-V33 PolarHBondContact N-O 3.3Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.22Å
26Y98.8Very high97.2Very high70 Ų7048.6 Ų48.628%0.27524%0.24SC..EExtended strand (participates in β ladder)trans-125.3139.8178.3-75.3-99.8000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.3Å; M4-Y26 WeakPolarHBondContact CA-O 3.39Å; R5-Y26 PolarHBondContact N-O 3.2Å; R5-Y26 PolarHBondContact O-N 2.83Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.9Å; F7-Y26 HydrophobicContact CE2-CD2 3.9Å; F7-Y26 HydrophobicContact CE2-CE2 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.5Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.25Å; Y26-Q31 HydrophobicContact CE2-CB 4.23Å; Y26-Q31 HydrophobicContact CE2-CG 4.01Å
27V98.6Very high97.5Very high0 Ų039 Ų390%021%0.206CC..EExtended strand (participates in β ladder)trans-111.2119158.1174.90000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 WeakPolarHBondContact O-CA 3.25Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 2.97Å; V27-T30 PolarHBondContact N-O 2.69Å; V27-T30 WeakPolarHBondContact O-CB 3.39Å; V27-T30 PolarHBondContact O-N 3.2Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V27-Y170 HydrophobicContact CG2-CD2 3.92Å; V27-Y170 HydrophobicContact CG2-CG 4.4Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.37Å
28D97Very high97.8Very high40 Ų4039.7 Ų39.721%0.21420%0.196CC..THydrogen-bonded Turntrans48.4-128.2-164.1-55.4-40.1000110.3H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.91Å; H2-D28 IonicContact CG-OD2 3Å; H2-D28 IonicContact ND1-OD1 2.68Å; H2-D28 IonicContact ND1-OD2 3.12Å; H2-D28 PolarHBondContact ND1-OD2 3.26Å; S3-D28 PolarHBondContact N-OD1 3.25Å; S3-D28 PolarHBondContact O-N 2.78Å; S3-D28 PolarHBondContact OG-OD1 3.22Å; D28-T30 VanDerWaalsContact C-N 3.3Å
29D96.1Very high98Very high159 Ų15935.9 Ų35.985%0.8518%0.184SC*.THydrogen-bonded Turntrans-909.2178.3-59.9-52000113.3V27V27-D29 PolarHBondContact O-N 2.97Å
30T97.8Very high98Very high56 Ų5640.2 Ų40.234%0.34422%0.221SC..EExtended strand (participates in β ladder)trans-102.7113.9-176.9-57.50000111.4Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.5Å; V27-T30 PolarHBondContact N-O 2.69Å; V27-T30 WeakPolarHBondContact O-CB 3.39Å; V27-T30 PolarHBondContact O-N 3.2Å; D28-T30 VanDerWaalsContact C-N 3.3Å; T30-F32 PolarHBondContact O-N 3.37Å; T30-A48 HydrophobicContact CG2-CB 4.42Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å
31Q98.4Very high97.8Very high52 Ų5238.9 Ų38.924%0.24323%0.225CC..EExtended strand (participates in β ladder)trans-67.1126.3172.1-166.9-176.8-4.400110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.3Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CD2-CG 4.48Å; Y26-Q31 HydrophobicContact CE1-CB 3.55Å; Y26-Q31 HydrophobicContact CE1-CG 4.25Å; Y26-Q31 HydrophobicContact CE2-CB 4.23Å; Y26-Q31 HydrophobicContact CE2-CG 4.01Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.49Å; Q31-R47 CarbonylContact O-C 3.57Å
32F98.5Very high97.7Very high0 Ų043 Ų430%024%0.244CC..EExtended strand (participates in β ladder)trans-117.2-22.3-178.276.3-82.4000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.3Å; Y6-F32 HydrophobicContact CE1-CZ 4.17Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.39Å; G25-F32 WeakPolarHBondContact O-CD1 3.45Å; G25-F32 PolarHBondContact O-N 3.07Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 3.37Å; F32-R47 PolarHBondContact O-N 3.14Å; F32-A48 HydrophobicContact CB-CB 4.14Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.07Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.24Å; F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.36Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.13Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CE2 3.72Å
33V98.6Very high97.6Very high1 Ų147 Ų471%0.00626%0.257CS..EExtended strand (participates in β ladder)trans-140.5154176.7-72.60000112.9Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.94Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; G25-V33 PolarHBondContact N-O 3.3Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.22Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.71Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-SD 4.15Å; V33-E45 WeakPolarHBondContact CA-O 3.33Å; V33-I51 HydrophobicContact CG1-CG1 4.33Å; V33-W59 HydrophobicContact CG1-CH2 4.03Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å
34R98.6Very high97.6Very high64 Ų6447.4 Ų47.424%0.24226%0.258CS..EExtended strand (participates in β ladder)trans-145.7141.3173-178.3176.3174.786.36.7111.4A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.54Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.1Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 2.59Å; R34-E45 PolarHBondContact N-O 2.98Å; R34-E45 PolarHBondContact O-N 3.31Å; R34-R47 HydrophobicContact CB-CG 3.83Å
35F98.8Very high97.6Very high3 Ų349.3 Ų49.31%0.01327%0.266CS..EExtended strand (participates in β ladder)trans-127.3143.4163.8174.9-85.3000109.6F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CD1-CE1 3.85Å; F21-F35 HydrophobicContact CE1-CD1 4.2Å; I22-F35 WeakPolarHBondContact CA-O 3.19Å; A23-F35 HydrophobicContact CB-CB 4.25Å; A23-F35 PolarHBondContact N-O 2.91Å; A23-F35 PolarHBondContact O-N 3.48Å; F35-Q42 VanDerWaalsContact CE2-C 3.5Å; F35-Q42 HydrophobicContact CE2-CB 4.34Å; F35-Q42 WeakPolarHBondContact CE2-O 3.19Å; F35-Q42 HydrophobicContact CZ-CB 4.4Å; F35-R43 WeakPolarHBondContact CD2-O 3.34Å; F35-M44 HydrophobicContact CB-CE 4.25Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-V66 HydrophobicContact CB-CB 4.45Å; F35-V66 HydrophobicContact CB-CG2 3.97Å; F35-V66 HydrophobicContact CD1-CB 4.38Å; F35-V66 HydrophobicContact CD1-CG2 4.18Å; F35-V66 HydrophobicContact CD2-CB 4.39Å; F35-V66 HydrophobicContact CD2-CG2 3.37Å; F35-V66 HydrophobicContact CE2-CG2 3.81Å; F35-V66 HydrophobicContact CG-CB 4.17Å; F35-V66 HydrophobicContact CG-CG2 3.57Å; F35-V66 HydrophobicContact CZ-CG2 4.4Å; F35-K67 HydrophobicContact CE2-CG 4.18Å; F35-K67 HydrophobicContact CZ-CG 4.09Å
36D98.5Very high97.5Very high20 Ų2051.6 Ų51.611%0.10728%0.281CS..EExtended strand (participates in β ladder)trans-138.8121.5174-161-32.1000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 3.27Å; R20-D36 IonicContact NE-OD1 2.84Å; R20-D36 PolarHBondContact NE-OD1 2.83Å; R20-D36 IonicContact NE-OD2 3.73Å; R20-D36 IonicContact NH2-OD1 3.52Å; R20-D36 PolarHBondContact NH2-OD1 2.95Å; R20-D36 IonicContact NH2-OD2 3.63Å; R20-D36 PolarHBondContact NH2-OD2 3.3Å; R34-D36 IonicContact CZ-OD2 3.72Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 2.59Å; D36-D38 PolarHBondContact O-N 2.9Å; D36-D38 PolarHBondContact OD1-N 3.04Å; D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.07Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S97.8Very high97.5Very high16 Ų1654.1 Ų54.111%0.11229%0.29CS..THydrogen-bonded Turntrans-65.6-21.9-179.766.90000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.31Å; F21-S37 PolarHBondContact N-OG 3.26Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 2.91Å; S37-Q42 PolarHBondContact O-NE2 3.49Å
38D96.8Very high97.4Very high75 Ų7554.3 Ų54.340%0.40129%0.291SS..THydrogen-bonded Turntrans-86.8-8.1178.2-72.61.5000112.4R13 R20 D36R13-D38 IonicContact CZ-OD1 3.46Å; R13-D38 IonicContact CZ-OD2 3.3Å; R13-D38 IonicContact NH1-OD1 3.98Å; R13-D38 PolarHBondContact NH1-OD1 2.86Å; R13-D38 IonicContact NH1-OD2 2.61Å; R13-D38 PolarHBondContact NH1-OD2 3.5Å; R13-D38 IonicContact NH2-OD1 3.03Å; R13-D38 PolarHBondContact NH2-OD1 2.79Å; R13-D38 IonicContact NH2-OD2 3.79Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.44Å; R20-D38 IonicContact CZ-OD2 3.42Å; R20-D38 IonicContact NE-OD2 3.53Å; R20-D38 PolarHBondContact NE-OD2 2.83Å; D36-D38 PolarHBondContact O-N 2.9Å; D36-D38 PolarHBondContact OD1-N 3.04Å
39A96.7Very high97.4Very high30 Ų3057.3 Ų57.325%0.24831%0.313CS..SBendtrans-70.9145.7175.600000111D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.17Å; D36-A39 WeakPolarHBondContact O-CB 3.36Å; D36-A39 PolarHBondContact O-N 3.07Å; D36-A39 VanDerWaalsContact O-N 3.13Å; A39-S41 VanDerWaalsContact C-N 3.28Å; A39-S41 PolarHBondContact O-N 2.89Å; A39-Q42 WeakPolarHBondContact O-CG 3.49Å; A39-Q42 PolarHBondContact O-N 2.86Å
40A95.6Very high97.4Very high114 Ų11450.5 Ų50.594%0.94228%0.275SS*.SBendtrans-62.2-34.1179.700000113.2
41S93.4Very high97.4Very high56 Ų5647.8 Ų47.839%0.39226%0.259SS..SBendtrans-72.2-36.5178.259.80000112A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.28Å; A39-S41 PolarHBondContact O-N 2.89Å; S41-R43 WeakPolarHBondContact O-CG 3.43Å; S41-R43 PolarHBondContact O-N 3.41Å; S41-E45 PolarHBondContact OG-OE1 2.87Å; S41-E45 VanDerWaalsContact OG-OE1 3.05Å
42Q95.9Very high97.2Very high86 Ų8651.4 Ų51.440%0.40228%0.276SS..  trans41.950.5-167-57.9-173.8-24.700111.8F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.5Å; F35-Q42 HydrophobicContact CE2-CB 4.34Å; F35-Q42 WeakPolarHBondContact CE2-O 3.19Å; F35-Q42 HydrophobicContact CZ-CB 4.4Å; S37-Q42 PolarHBondContact O-NE2 3.49Å; A39-Q42 WeakPolarHBondContact O-CG 3.49Å; A39-Q42 PolarHBondContact O-N 2.86Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.78Å
43R98Very high97.1Very high124 Ų12457 Ų5747%0.46830%0.302SS..SBendtrans-119.8158.6175.5-61.8-172.988.9144.6-2.2110.8F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.34Å; S41-R43 WeakPolarHBondContact O-CG 3.43Å; S41-R43 PolarHBondContact O-N 3.41Å; R43-D60 IonicContact CZ-OD1 3.7Å; R43-D60 IonicContact NH2-OD1 2.83Å; R43-D60 PolarHBondContact NH2-OD1 2.99Å; R43-T63 HydrophobicContact CB-CG2 4.39Å; R43-T63 HydrophobicContact CG-CG2 4.35Å
44M98.4Very high97Very high8 Ų857.5 Ų57.54%0.03930%0.304CS..  trans-69.6128164.7-17264.982.400108.2V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.71Å; V33-M44 HydrophobicContact CG1-CG 4.2Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-SD 4.15Å; F35-M44 HydrophobicContact CB-CE 4.25Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; M44-E62 HydrophobicContact CB-CB 4.11Å; M44-E62 HydrophobicContact CE-CB 4.43Å; M44-E62 HydrophobicContact CG-CB 4.09Å; M44-T63 PolarHBondContact N-OG1 2.92Å; M44-V66 HydrophobicContact CE-CB 4.34Å; M44-V66 HydrophobicContact CE-CG1 3.39Å; M44-V66 HydrophobicContact CE-CG2 4.04Å
45E98.2Very high96.9Very high61 Ų6155.9 Ų55.929%0.28531%0.308SS..EExtended strand (participates in β ladder)trans-117.5139.8-174.6-66.6173.7169.300110.7V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.33Å; R34-E45 PolarHBondContact N-O 2.98Å; R34-E45 PolarHBondContact O-N 3.31Å; S41-E45 PolarHBondContact OG-OE1 2.87Å; S41-E45 VanDerWaalsContact OG-OE1 3.05Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 3.17Å
46P98.2Very high96.9Very high48 Ų4859.8 Ų59.831%0.31233%0.333SS..EExtended strand (participates in β ladder)trans-65.8145.9173.128.9-34.5000111I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.59Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å
47R98.1Very high96.8Very high123 Ų12365.8 Ų65.846%0.46436%0.361SS..  trans-129.9-0.2175-60.1-64.6169.8175.1-1.9113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.49Å; Q31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 3.14Å; R34-R47 HydrophobicContact CB-CG 3.83Å; E45-R47 IonicContact OE2-CZ 3.66Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 3.17Å
48A96.8Very high96.8Very high4 Ų466 Ų663%0.03336%0.359CS..SBendtrans-136.7145172.500000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.42Å; F32-A48 HydrophobicContact CB-CB 4.14Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 3.45Å; A48-I51 WeakPolarHBondContact O-CG2 3.46Å; A48-I51 PolarHBondContact O-N 3.16Å
49P96.3Very high96.9Very high104 Ų10464.1 Ų64.168%0.67535%0.346SS*.G310 helixtrans-59.4-37.5-175.9-26.134.7000113.8I51 E52P49-I51 PolarHBondContact O-N 3.1Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.43Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W95.9Very high97Very high15 Ų1566 Ų666%0.05735%0.352CS..G310 helixtrans-70-13.9-175.954.8-106.1000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.85Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4.07Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CH2 3.7Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.24Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 3.45Å; W50-Q53 WeakPolarHBondContact O-CG 3.35Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å
51I97.4Very high97.1Very high0 Ų061.3 Ų61.30%032%0.315CS..G310 helixtrans-87.7-19174.2-164.471.2000111.5F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.42Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.25Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.36Å; V33-I51 HydrophobicContact CG1-CG1 4.33Å; P46-I51 HydrophobicContact CB-CG2 3.59Å; A48-I51 WeakPolarHBondContact O-CG2 3.46Å; A48-I51 PolarHBondContact O-N 3.16Å; P49-I51 PolarHBondContact O-N 3.1Å; I51-Q53 PolarHBondContact O-N 2.98Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.4Å; I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; I51-W59 HydrophobicContact CB-CH2 4.39Å; I51-W59 HydrophobicContact CG1-CH2 3.66Å; I51-W59 HydrophobicContact CG1-CZ2 3.92Å; I51-W59 HydrophobicContact CG2-CH2 3.96Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.37Å; I51-Y170 HydrophobicContact CD1-CD1 3.78Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E95.8Very high97.3Very high128 Ų12859.6 Ų59.660%0.59830%0.301SS*.THydrogen-bonded Turntrans-64.5-20.9-177.9-63.3-178.7-170.100113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.06Å; P49-E52 WeakPolarHBondContact O-CB 3.34Å; P49-E52 PolarHBondContact O-N 3.43Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.89Å
53Q95.1Very high97.5Very high117 Ų11756.1 Ų56.155%0.54729%0.285SS..THydrogen-bonded Turntrans-71.3-13.3174.771.6-174.345.600113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.35Å; I51-Q53 PolarHBondContact O-N 2.98Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.08Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 2.81Å
54E97.1Very high97.5Very high12 Ų1258.3 Ų58.36%0.05629%0.294CS..SBendtrans-67.3138.1175.1-65.2-62.1165.100111I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.66Å; I51-E54 HydrophobicContact CG1-CG 4.23Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 3.4Å; E52-E54 PolarHBondContact O-N 2.89Å; E54-Y58 HydrophobicContact CB-CD1 3.52Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CE1 4.22Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; E54-W59 PolarHBondContact O-NE1 3.45Å; E54-R169 IonicContact OE1-CZ 3.55Å; E54-R169 IonicContact OE1-NE 3.93Å; E54-R169 PolarHBondContact OE1-NE 3.31Å; E54-R169 IonicContact OE1-NH2 3.62Å; E54-R169 PolarHBondContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 2.98Å; E54-R169 IonicContact OE2-NE 2.89Å; E54-R169 PolarHBondContact OE2-NE 3.11Å; E54-R169 IonicContact OE2-NH2 3.77Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å
55G97Very high97.4Very high30 Ų3063.1 Ų63.131%0.30931%0.314SS..  trans-70.7168.3-175.200000114.3E57 Y58 W59G55-E57 PolarHBondContact O-N 3.14Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.23Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.46Å
56P97.3Very high97.4Very high84 Ų8460.5 Ų60.555%0.54530%0.302SS..Hα-helixtrans-58.6-32.1-179.123.9-32.6000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.76Å; P56-W59 PolarHBondContact O-N 3.03Å; P56-D60 WeakPolarHBondContact O-CB 3.23Å; P56-D60 PolarHBondContact O-N 2.82Å
57E97.9Very high97.4Very high147 Ų14762.1 Ų62.169%0.68731%0.305SS*.Hα-helixtrans-63.1-35.9178.1-62.276.2-166.800112.3G55 G61G55-E57 PolarHBondContact O-N 3.14Å; E57-G61 PolarHBondContact O-N 3.02Å
58Y97.9Very high97.3Very high20 Ų2058.9 Ų58.98%0.07830%0.304CS..Hα-helixtrans-63.6-52.8174.2170.5-95.3000110I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.18Å; I51-Y58 HydrophobicContact CG1-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CD1 3.52Å; E54-Y58 HydrophobicContact CB-CE1 4.16Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.99Å; E54-Y58 HydrophobicContact CG-CE1 4.22Å; E54-Y58 HydrophobicContact CG-CG 4.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.43Å; G55-Y58 PolarHBondContact O-N 3.23Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.76Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 2.76Å; Y58-G61 PolarHBondContact O-N 3.48Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.71Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.48Å; Y58-E62 PolarHBondContact O-N 2.7Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å
59W98.4Very high97.3Very high36 Ų3661.8 Ų61.814%0.13632%0.317CS..Hα-helixtrans-63.1-38.9-177.5-65.1112.3000113.1V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.03Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å; M44-W59 HydrophobicContact CB-CE3 4.27Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.94Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.39Å; I51-W59 HydrophobicContact CB-CH2 4.39Å; I51-W59 HydrophobicContact CG1-CH2 3.66Å; I51-W59 HydrophobicContact CG1-CZ2 3.92Å; I51-W59 HydrophobicContact CG2-CH2 3.96Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.37Å; E54-W59 PolarHBondContact O-NE1 3.45Å; G55-W59 VanDerWaalsContact O-CD1 3.22Å; G55-W59 PolarHBondContact O-N 3.46Å; P56-W59 PolarHBondContact O-N 3.03Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.18Å
60D98.3Very high97.3Very high69 Ų6957.7 Ų57.737%0.36929%0.29SS..Hα-helixtrans-68.6-40.5175.3-76.5-10000112R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.7Å; R43-D60 IonicContact NH2-OD1 2.83Å; R43-D60 PolarHBondContact NH2-OD1 2.99Å; P56-D60 WeakPolarHBondContact O-CB 3.23Å; P56-D60 PolarHBondContact O-N 2.82Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 2.76Å; D60-R64 WeakPolarHBondContact O-CB 3.27Å; D60-R64 PolarHBondContact O-N 2.72Å
61G98.2Very high97.4Very high16 Ų1661.6 Ų61.617%0.16531%0.31CS..Hα-helixtrans-60.2-53.4173.900000112E57 Y58 R64 K65E57-G61 PolarHBondContact O-N 3.02Å; Y58-G61 PolarHBondContact O-N 3.48Å; G61-R64 PolarHBondContact O-N 3Å; G61-K65 WeakPolarHBondContact O-CG 3.36Å; G61-K65 PolarHBondContact O-N 3.41Å
62E98.1Very high97.4Very high20 Ų2065.1 Ų65.19%0.09333%0.331CS..Hα-helixtrans-62.2-45.7179.8-69.4-52.7106.100111.2M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.11Å; M44-E62 HydrophobicContact CE-CB 4.43Å; M44-E62 HydrophobicContact CG-CB 4.09Å; Y58-E62 HydrophobicContact CD1-CG 4.37Å; Y58-E62 HydrophobicContact CD2-CG 4.13Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.71Å; Y58-E62 HydrophobicContact CG-CG 4.44Å; Y58-E62 WeakPolarHBondContact O-CG 3.48Å; Y58-E62 PolarHBondContact O-N 2.7Å; E62-R64 VanDerWaalsContact C-N 3.32Å; E62-R64 PolarHBondContact O-N 2.68Å; E62-K65 PolarHBondContact O-N 2.81Å; E62-K65 VanDerWaalsContact O-N 3.15Å; E62-K65 WeakPolarHBondContact OE1-CD 3.38Å; E62-K65 IonicContact OE1-NZ 3.7Å; E62-K65 PolarHBondContact OE1-NZ 3.31Å; E62-V66 WeakPolarHBondContact O-CG2 3.22Å; E62-V66 PolarHBondContact O-N 2.71Å
63T98.5Very high97.4Very high12 Ų1259.2 Ų59.27%0.07430%0.303CS..Hα-helixtrans-56.4-44.7175.6-62.70000111.8R43 M44 W59 V66 K67R43-T63 HydrophobicContact CB-CG2 4.39Å; R43-T63 HydrophobicContact CG-CG2 4.35Å; M44-T63 PolarHBondContact N-OG1 2.92Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.18Å; T63-V66 WeakPolarHBondContact O-CG2 3.15Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.03Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 2.84Å
64R98.3Very high97.4Very high171 Ų17158.4 Ų58.465%0.64530%0.295SS*.Hα-helixtrans-63.4-43.7178-170.8-175.8-60.51091.5111.4D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.27Å; D60-R64 PolarHBondContact O-N 2.72Å; G61-R64 PolarHBondContact O-N 3Å; E62-R64 VanDerWaalsContact C-N 3.32Å; E62-R64 PolarHBondContact O-N 2.68Å; R64-K67 PolarHBondContact O-N 3.17Å; R64-A68 PolarHBondContact O-N 3.27Å
65K97.3Very high97.4Very high109 Ų10962.2 Ų62.247%0.47432%0.319SS..Hα-helixtrans-62-46.9178.6-70.2173.2-167.4165.70111.9G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.36Å; G61-K65 PolarHBondContact O-N 3.41Å; E62-K65 PolarHBondContact O-N 2.81Å; E62-K65 VanDerWaalsContact O-N 3.15Å; E62-K65 WeakPolarHBondContact OE1-CD 3.38Å; E62-K65 IonicContact OE1-NZ 3.7Å; E62-K65 PolarHBondContact OE1-NZ 3.31Å; K65-K67 PolarHBondContact O-N 3.35Å; K65-A68 PolarHBondContact O-N 2.9Å; K65-H69 PolarHBondContact O-N 3.29Å; K65-H69 PolarHBondContact O-ND1 3.1Å
66V97.4Very high97.5Very high5 Ų563.6 Ų63.63%0.0332%0.32CS..Hα-helixtrans-69.3-32.1179.1-730000112.9F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CB 4.22Å; A23-V66 HydrophobicContact CB-CG1 3.93Å; F35-V66 HydrophobicContact CB-CB 4.45Å; F35-V66 HydrophobicContact CB-CG2 3.97Å; F35-V66 HydrophobicContact CD1-CB 4.38Å; F35-V66 HydrophobicContact CD1-CG2 4.18Å; F35-V66 HydrophobicContact CD2-CB 4.39Å; F35-V66 HydrophobicContact CD2-CG2 3.37Å; F35-V66 HydrophobicContact CE2-CG2 3.81Å; F35-V66 HydrophobicContact CG-CB 4.17Å; F35-V66 HydrophobicContact CG-CG2 3.57Å; F35-V66 HydrophobicContact CZ-CG2 4.4Å; M44-V66 HydrophobicContact CE-CB 4.34Å; M44-V66 HydrophobicContact CE-CG1 3.39Å; M44-V66 HydrophobicContact CE-CG2 4.04Å; E62-V66 WeakPolarHBondContact O-CG2 3.22Å; E62-V66 PolarHBondContact O-N 2.71Å; T63-V66 WeakPolarHBondContact O-CG2 3.15Å; V66-H69 PolarHBondContact O-N 2.83Å; V66-S70 WeakPolarHBondContact O-CB 3.18Å; V66-S70 PolarHBondContact O-N 3.03Å
67K97.8Very high97.5Very high83 Ų8360 Ų6036%0.36130%0.296SS..Hα-helixtrans-63.9-40.9171-75.4-174.8178.9-175.10112.1F35 Q42 T63 R64 K65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.18Å; F35-K67 HydrophobicContact CZ-CG 4.09Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.78Å; T63-K67 HydrophobicContact CG2-CD 4.29Å; T63-K67 WeakPolarHBondContact O-CB 3.03Å; T63-K67 WeakPolarHBondContact O-CG 3.46Å; T63-K67 PolarHBondContact O-N 2.84Å; R64-K67 PolarHBondContact O-N 3.17Å; K65-K67 PolarHBondContact O-N 3.35Å; K67-S70 WeakPolarHBondContact O-CB 3.05Å; K67-S70 PolarHBondContact O-N 3.28Å; K67-Q71 WeakPolarHBondContact O-CG 3.41Å; K67-Q71 PolarHBondContact O-N 3.1Å; K67-Q71 VanDerWaalsContact O-N 3.14Å
68A97.8Very high97.3Very high55 Ų5554.9 Ų54.946%0.45528%0.282SS..Hα-helixtrans-63.8-41.5174.500000112.2R64 K65 Q71 T72R64-A68 PolarHBondContact O-N 3.27Å; K65-A68 PolarHBondContact O-N 2.9Å; A68-Q71 PolarHBondContact O-N 3.43Å; A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-OG1 2.04Å
69H96.5Very high97.3Very high65 Ų6556.4 Ų56.430%0.30129%0.294SS..Hα-helixtrans-63.3-42.2173.8-77.586.5000112.2F8 F21 K65 V66 Q71 T72 H73F8-H69 HydrophobicContact CD2-CB 4.5Å; F8-H69 HydrophobicContact CE2-CB 4.16Å; F8-H69 AromaticContact CE2-CD2 3.56Å; F8-H69 AromaticContact CE2-CG 3.77Å; F21-H69 HydrophobicContact CE2-CB 4.37Å; F21-H69 HydrophobicContact CZ-CB 3.92Å; K65-H69 PolarHBondContact O-N 3.29Å; K65-H69 PolarHBondContact O-ND1 3.1Å; V66-H69 PolarHBondContact O-N 2.83Å; H69-Q71 VanDerWaalsContact C-N 3.27Å; H69-Q71 PolarHBondContact O-N 2.85Å; H69-T72 WeakPolarHBondContact O-CB 3.32Å; H69-T72 PolarHBondContact O-N 3.02Å; H69-T72 VanDerWaalsContact O-N 3.11Å; H69-H73 PolarHBondContact O-CD2 3.48Å; H69-H73 PolarHBondContact O-N 2.93Å
70S96.6Very high97.3Very high17 Ų1755.3 Ų55.312%0.11929%0.29CS..Hα-helixtrans-57-40.4175.4175.40000112.3F21 V66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.29Å; V66-S70 WeakPolarHBondContact O-CB 3.18Å; V66-S70 PolarHBondContact O-N 3.03Å; K67-S70 WeakPolarHBondContact O-CB 3.05Å; K67-S70 PolarHBondContact O-N 3.28Å; S70-R74 PolarHBondContact O-N 3.05Å; S70-R74 VanDerWaalsContact O-N 3.15Å
71Q96.9Very high97.2Very high98 Ų9855.6 Ų55.646%0.45829%0.286SS..Hα-helixtrans-69.8-38.1176-66.2-55.5-45.700112.5K67 A68 H69 R74 V75K67-Q71 WeakPolarHBondContact O-CG 3.41Å; K67-Q71 PolarHBondContact O-N 3.1Å; K67-Q71 VanDerWaalsContact O-N 3.14Å; A68-Q71 PolarHBondContact O-N 3.43Å; H69-Q71 VanDerWaalsContact C-N 3.27Å; H69-Q71 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.41Å; Q71-R74 VanDerWaalsContact OE1-NH2 3.17Å; Q71-V75 PolarHBondContact O-N 2.85Å
72T96.9Very high97.1Very high74 Ų7456.8 Ų56.845%0.45430%0.299SS..Hα-helixtrans-63.2-49.2176.1-54.10000110.6A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-OG1 2.04Å; H69-T72 WeakPolarHBondContact O-CB 3.32Å; H69-T72 PolarHBondContact O-N 3.02Å; H69-T72 VanDerWaalsContact O-N 3.11Å; T72-R74 PolarHBondContact O-N 3.03Å; T72-V75 WeakPolarHBondContact O-CB 3.31Å; T72-V75 PolarHBondContact O-N 2.85Å; T72-D76 PolarHBondContact O-N 2.93Å
73H96.4Very high97.1Very high3 Ų358.6 Ų58.61%0.01431%0.305CS..Hα-helixtrans-60-34177.5-79.5-133.9000112.8F21 H69 V75 D76 L77 I96F21-H73 HydrophobicContact CD2-CB 4.3Å; F21-H73 HydrophobicContact CE2-CB 4.47Å; F21-H73 AromaticContact CE2-CE1 3.8Å; F21-H73 AromaticContact CE2-CG 3.86Å; F21-H73 AromaticContact CE2-ND1 3.72Å; F21-H73 AromaticContact CE2-NE2 3.97Å; H69-H73 PolarHBondContact O-CD2 3.48Å; H69-H73 PolarHBondContact O-N 2.93Å; H73-V75 VanDerWaalsContact C-N 3.34Å; H73-D76 PolarHBondContact O-N 2.96Å; H73-L77 WeakPolarHBondContact O-CB 3.4Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.89Å; H73-I96 WeakPolarHBondContact CE1-CD1 3.42Å; H73-I96 WeakPolarHBondContact NE2-CD1 3.46Å
74R96Very high97.1Very high100 Ų10061.2 Ų61.238%0.37731%0.314SS..Hα-helixtrans-60.1-45.2173.6177.9177.373158.33.3111.6E18 P19 S70 Q71 T72E18-R74 VanDerWaalsContact CD-NH1 3.3Å; E18-R74 IonicContact OE1-NH1 2.72Å; E18-R74 PolarHBondContact OE1-NH1 3.48Å; E18-R74 WeakPolarHBondContact OE2-CD 3.38Å; E18-R74 IonicContact OE2-CZ 3.19Å; E18-R74 IonicContact OE2-NE 2.94Å; E18-R74 IonicContact OE2-NH1 3.83Å; E18-R74 PolarHBondContact OE2-NH1 3.37Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.2Å; S70-R74 PolarHBondContact O-N 3.05Å; S70-R74 VanDerWaalsContact O-N 3.15Å; Q71-R74 WeakPolarHBondContact O-CB 3.37Å; Q71-R74 PolarHBondContact O-N 3.41Å; Q71-R74 VanDerWaalsContact OE1-NH2 3.17Å; T72-R74 PolarHBondContact O-N 3.03Å
75V97.1Very high97Very high92 Ų9260.2 Ų60.256%0.55832%0.321SS*.Hα-helixtrans-67.8-40.3177.2177.40000110.7Q71 T72 H73 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.85Å; T72-V75 WeakPolarHBondContact O-CB 3.31Å; T72-V75 PolarHBondContact O-N 2.85Å; H73-V75 VanDerWaalsContact C-N 3.34Å; V75-L77 PolarHBondContact O-N 3.02Å; V75-G78 PolarHBondContact O-N 2.8Å; V75-T79 PolarHBondContact O-N 2.68Å; V75-T79 PolarHBondContact O-OG1 2.86Å; V75-T79 VanDerWaalsContact O-OG1 3.07Å
76D97.3Very high97Very high60 Ų6057.9 Ų57.932%0.32131%0.312SS..Hα-helixtrans-65-37.9179.2-65.9-25.6000112T72 H73 G78 T79 L80 I94T72-D76 PolarHBondContact O-N 2.93Å; H73-D76 PolarHBondContact O-N 2.96Å; D76-G78 VanDerWaalsContact C-N 3.28Å; D76-G78 PolarHBondContact O-N 3Å; D76-T79 PolarHBondContact O-N 2.65Å; D76-T79 VanDerWaalsContact O-N 3.1Å; D76-L80 WeakPolarHBondContact O-CB 3.38Å; D76-L80 WeakPolarHBondContact O-CG 3.17Å; D76-L80 PolarHBondContact O-N 2.87Å; D76-I94 HydrophobicContact CB-CD1 3.64Å
77L97.3Very high96.8Very high9 Ų961.3 Ų61.35%0.04734%0.337CS..Hα-helixtrans-57.6-41.8174.3-81.9165.7000111.7S10 P19 H73 V75 R81 H92 I94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.21Å; P19-L77 HydrophobicContact CB-CD1 3.56Å; P19-L77 HydrophobicContact CG-CD1 3.62Å; H73-L77 WeakPolarHBondContact O-CB 3.4Å; H73-L77 WeakPolarHBondContact O-CG 3.41Å; H73-L77 PolarHBondContact O-N 2.89Å; V75-L77 PolarHBondContact O-N 3.02Å; L77-R81 VanDerWaalsContact O-CB 3.28Å; L77-R81 WeakPolarHBondContact O-CB 3.49Å; L77-R81 PolarHBondContact O-N 2.84Å; L77-R81 VanDerWaalsContact O-N 3.14Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; L77-I94 HydrophobicContact CB-CD1 4.41Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; L77-Y117 HydrophobicContact CD2-CE2 4.38Å
78G95.7Very high96.5Very high38 Ų3863.9 Ų63.939%0.39235%0.35SS..Hα-helixtrans-68.2-38.9174.900000112.8V75 D76 G82V75-G78 PolarHBondContact O-N 2.8Å; D76-G78 VanDerWaalsContact C-N 3.28Å; D76-G78 PolarHBondContact O-N 3Å; G78-G82 PolarHBondContact O-N 3.07Å
79T97.3Very high96.2Very high53 Ų5365.5 Ų65.533%0.32536%0.363SS..Hα-helixtrans-66.2-49.1178.8-59.80000111.7V75 D76 G82 Y83V75-T79 PolarHBondContact O-N 2.68Å; V75-T79 PolarHBondContact O-OG1 2.86Å; V75-T79 VanDerWaalsContact O-OG1 3.07Å; D76-T79 PolarHBondContact O-N 2.65Å; D76-T79 VanDerWaalsContact O-N 3.1Å; T79-G82 WeakPolarHBondContact O-CA 3.36Å; T79-G82 PolarHBondContact O-N 3.25Å; T79-G82 VanDerWaalsContact O-N 3.13Å; T79-Y83 HydrophobicContact CG2-CD1 4.4Å; T79-Y83 HydrophobicContact CG2-CE1 3.79Å; T79-Y83 HydrophobicContact CG2-CE2 3.97Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 3.43Å
80L97.8Very high96Very high13 Ų1363.4 Ų63.47%0.06836%0.359CS..Hα-helixtrans-64-42.9179.5-68.8175.7000111.3D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.38Å; D76-L80 WeakPolarHBondContact O-CG 3.17Å; D76-L80 PolarHBondContact O-N 2.87Å; L80-G82 PolarHBondContact O-N 2.87Å; L80-Y83 HydrophobicContact CD2-CD2 4.3Å; L80-Y83 PolarHBondContact O-N 2.87Å; L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.36Å; L80-Y84 PolarHBondContact O-N 2.98Å; L80-I94 HydrophobicContact CD1-CD1 3.56Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.16Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.45Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.45Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.89Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.61Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.23Å
81R96.4Very high96Very high75 Ų7566 Ų6628%0.28338%0.378SS..Hα-helixtrans-52.9-41.7172.8-173.7-174.868.4177.311.4111.5L77 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.28Å; L77-R81 WeakPolarHBondContact O-CB 3.49Å; L77-R81 PolarHBondContact O-N 2.84Å; L77-R81 VanDerWaalsContact O-N 3.14Å; R81-N85 PolarHBondContact O-N 3.26Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.38Å; R81-E88 IonicContact CZ-OE1 3.42Å; R81-E88 IonicContact NH1-OE1 3.45Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.38Å
82G96.8Very high96.1Very high41 Ų4162.1 Ų62.142%0.42336%0.359SS..Hα-helixtrans-65.3-44.8174.200000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.07Å; T79-G82 WeakPolarHBondContact O-CA 3.36Å; T79-G82 PolarHBondContact O-N 3.25Å; T79-G82 VanDerWaalsContact O-N 3.13Å; L80-G82 PolarHBondContact O-N 2.87Å; G82-Y84 PolarHBondContact O-N 2.93Å; G82-N85 PolarHBondContact O-N 3.43Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.18Å
83Y97.8Very high96.1Very high58 Ų5860.3 Ų60.323%0.22735%0.348CS..Hα-helixtrans-60.9-35.5178.6-70-2.1000112.9T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.4Å; T79-Y83 HydrophobicContact CG2-CE1 3.79Å; T79-Y83 HydrophobicContact CG2-CE2 3.97Å; T79-Y83 WeakPolarHBondContact O-CD1 3.35Å; T79-Y83 PolarHBondContact O-N 3.43Å; L80-Y83 HydrophobicContact CD2-CD2 4.3Å; L80-Y83 PolarHBondContact O-N 2.87Å; Y83-A138 HydrophobicContact CD2-CB 4.5Å; Y83-I141 HydrophobicContact CD1-CD1 4.38Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.35Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 3.95Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; Y83-K145 PolarHBondContact OH-NZ 3.13Å
84Y97.6Very high96.3Very high67 Ų6760.5 Ų60.526%0.26335%0.349SS..THydrogen-bonded Turntrans-93.54.6179.3-69-74.5000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.36Å; L80-Y84 PolarHBondContact O-N 2.98Å; G82-Y84 PolarHBondContact O-N 2.93Å; Y84-Q86 PolarHBondContact O-N 2.73Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.42Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 2.92Å; Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.7Very high96.4Very high150 Ų15059.6 Ų59.680%0.80235%0.349SS*.THydrogen-bonded Turntrans50.939.4-177.2-59.3-54.2000113.3R81 G82R81-N85 PolarHBondContact O-N 3.26Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 3.43Å; G82-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-OD1 3.18Å
86Q96.6Very high96.4Very high59 Ų5955.4 Ų55.428%0.27632%0.324SS..  trans-87.2151.3-176.4-71.4166.3-33.200111.9R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.38Å; Y84-Q86 PolarHBondContact O-N 2.73Å; Q86-H92 PolarHBondContact NE2-CE1 2.83Å; Q86-H92 PolarHBondContact OE1-CE1 3.41Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.22Å; Q86-H92 PolarHBondContact OE1-ND1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 2.99Å; Q86-D118 PolarHBondContact NE2-OD2 3.27Å
87S94.6Very high96.5Very high78 Ų7853.6 Ų53.655%0.54531%0.314SS..  trans-71.2154-179.374.20000112.9A89 G90S87-A89 PolarHBondContact O-N 3.08Å; S87-G90 PolarHBondContact O-N 2.78Å
88E90.1Very high96.6Very high137 Ų13754.4 Ų54.464%0.6432%0.316SS*.THydrogen-bonded Turntrans-69.2-20.1177.1-53.1-154124.700114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.34Å; R81-E88 IonicContact CZ-OE1 3.42Å; R81-E88 IonicContact NH1-OE1 3.45Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 2.75Å; R81-E88 PolarHBondContact NH2-OE1 3.38Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.22Å
89A91.6Very high96.7Very high88 Ų8852.6 Ų52.673%0.72730%0.298SS*.THydrogen-bonded Turntrans-77.2-14.1179.500000113.1S87S87-A89 PolarHBondContact O-N 3.08Å
90G92.7Very high96.8Very high22 Ų2250.1 Ų50.123%0.22728%0.282CS..  trans-76135.2-179.600000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.04Å; S87-G90 PolarHBondContact O-N 2.78Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.22Å; G90-H92 PolarHBondContact O-CD2 3.2Å
91S96.9Very high96.8Very high72 Ų7250.7 Ų50.750%0.50329%0.285SS..  trans-84.8132.2165.6-179.30000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.41Å; S12-S91 PolarHBondContact O-OG 3.28Å
92H98.1Very high96.9Very high16 Ų1647.1 Ų47.17%0.07427%0.272CS..  trans-131.6151.5-173.8-63.8-71.3000110.5V11 S12 L77 Q86 G90 Y117 D118V11-H92 WeakPolarHBondContact CA-O 3.42Å; S12-H92 PolarHBondContact N-O 2.61Å; S12-H92 PolarHBondContact OG-N 3.19Å; S12-H92 PolarHBondContact OG-O 2.91Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; Q86-H92 PolarHBondContact NE2-CE1 2.83Å; Q86-H92 PolarHBondContact OE1-CE1 3.41Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.22Å; Q86-H92 PolarHBondContact OE1-ND1 3.24Å; G90-H92 PolarHBondContact O-CD2 3.2Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 2.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.86Å; H92-D118 IonicContact CG-OD1 2.92Å; H92-D118 IonicContact CG-OD2 2.73Å; H92-D118 IonicContact ND1-OD1 2.72Å; H92-D118 IonicContact ND1-OD2 3.41Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å
93T98.5Very high97Very high35 Ų3545.9 Ų45.922%0.21526%0.259CS..EExtended strand (participates in β ladder)trans-127.2129.6-175.6-55.50000111.4T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.95Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.28Å; S10-T93 WeakPolarHBondContact O-CA 3.04Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å; T93-Q95 HydrophobicContact CG2-CG 3.93Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 3.15Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; T93-D118 PolarHBondContact N-OD1 2.72Å; T93-D118 PolarHBondContact O-N 3.27Å
94I98.6Very high96.8Very high7 Ų749 Ų494%0.03629%0.289CS..EExtended strand (participates in β ladder)trans-103.8130.8164.3-65174.2000108T9 S10 D76 L77 L80 I96 A116 Y117T9-I94 CarbonylContact C-O 3.55Å; T9-I94 WeakPolarHBondContact CA-O 3.45Å; S10-I94 PolarHBondContact N-O 2.81Å; S10-I94 PolarHBondContact O-N 2.83Å; D76-I94 HydrophobicContact CB-CD1 3.64Å; L77-I94 HydrophobicContact CB-CD1 4.41Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; L80-I94 HydrophobicContact CD1-CD1 3.56Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; I94-I96 HydrophobicContact CG2-CD1 4.32Å; I94-I96 HydrophobicContact CG2-CG1 4.05Å; I94-A116 WeakPolarHBondContact CA-O 3.45Å; I94-Y117 HydrophobicContact CG1-CD2 3.87Å; I94-Y117 HydrophobicContact CG1-CE2 4.22Å
95Q98.7Very high96.6Very high81 Ų8150 Ų5038%0.37930%0.299SS..EExtended strand (participates in β ladder)trans-121.5141170.9-66.2173.2-80.700109.8F8 T9 T93 D115 A116F8-Q95 CarbonylContact O-C 3.53Å; F8-Q95 VanDerWaalsContact O-CA 3.31Å; F8-Q95 WeakPolarHBondContact O-CA 3.34Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.93Å; Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 WeakPolarHBondContact O-CA 3.42Å; Q95-A116 HydrophobicContact CB-CB 4.29Å; Q95-A116 PolarHBondContact N-O 2.86Å; Q95-A116 PolarHBondContact O-N 2.87Å
96I98.4Very high96.4Very high5 Ų543.7 Ų43.73%0.02627%0.27CS..EExtended strand (participates in β ladder)trans-134.2133.1177.6-55.7-174.8000108.3F7 F8 H73 I94 Y98 R113 Q114 D115F7-I96 CarbonylContact C-O 3.57Å; F7-I96 VanDerWaalsContact CA-O 3.32Å; F7-I96 WeakPolarHBondContact CA-O 3.49Å; F8-I96 HydrophobicContact CB-CB 4.26Å; F8-I96 PolarHBondContact N-O 3.36Å; F8-I96 PolarHBondContact O-N 3.36Å; H73-I96 WeakPolarHBondContact CE1-CD1 3.42Å; H73-I96 WeakPolarHBondContact NE2-CD1 3.46Å; I94-I96 HydrophobicContact CG2-CD1 4.32Å; I94-I96 HydrophobicContact CG2-CG1 4.05Å; I96-Y98 HydrophobicContact CG2-CD1 4.11Å; I96-R113 VanDerWaalsContact CG2-CZ 3.4Å; I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.37Å; I96-D115 HydrophobicContact CG1-CB 4.34Å
97M98.6Very high96.5Very high22 Ų2248.9 Ų48.911%0.10829%0.287CS..EExtended strand (participates in β ladder)trans-120.9127.9168.4-176-79.1-65.100108.9R5 Y6 F7 Y112 R113 Q114R5-M97 PolarHBondContact NH1-SD 2.9Å; R5-M97 VanDerWaalsContact NH1-SD 3.41Å; Y6-M97 WeakPolarHBondContact O-CA 3.49Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4Å; M97-Y112 HydrophobicContact CE-CD1 4.22Å; M97-Y112 HydrophobicContact CE-CG 4.31Å; M97-R113 CarbonylContact O-C 3.47Å; M97-R113 WeakPolarHBondContact O-CA 3.48Å; M97-Q114 HydrophobicContact CE-CB 4.31Å; M97-Q114 HydrophobicContact CE-CG 4.09Å; M97-Q114 PolarHBondContact N-O 2.83Å; M97-Q114 PolarHBondContact O-N 3.32Å
98Y98.8Very high96.6Very high26 Ų2648 Ų4810%0.10227%0.273CS..EExtended strand (participates in β ladder)trans-145.6158.8172.370.2-86000111.2R5 Y6 F8 I96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.23Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.9Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.13Å; Y6-Y98 AromaticContact CG-CZ 3.79Å; Y6-Y98 PolarHBondContact N-O 3.05Å; Y6-Y98 PolarHBondContact O-N 2.85Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; F8-Y98 HydrophobicContact CD2-CE1 4.11Å; F8-Y98 HydrophobicContact CE1-CE1 4.01Å; F8-Y98 AromaticContact CE2-CE1 3.55Å; F8-Y98 HydrophobicContact CE2-CE1 3.55Å; F8-Y98 AromaticContact CZ-CE1 3.52Å; F8-Y98 HydrophobicContact CZ-CE1 3.52Å; F8-Y98 AromaticContact CZ-CZ 3.77Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.31Å; I96-Y98 HydrophobicContact CG2-CD1 4.11Å; Y98-Y112 WeakPolarHBondContact CA-O 3.18Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.27Å; Y98-Y158 AromaticContact CD2-CE1 3.72Å; Y98-Y158 HydrophobicContact CD2-CE1 3.72Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.91Å
99G98.7Very high97Very high0 Ų046.9 Ų46.90%027%0.271CS..EExtended strand (participates in β ladder)trans154.6-173.5-179.600000113.2M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.55Å; M4-G99 WeakPolarHBondContact O-CA 3.31Å; G99-G111 CarbonylContact O-C 3.59Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 WeakPolarHBondContact O-CD2 3.13Å; G99-Y112 PolarHBondContact O-N 2.84Å; G99-L159 WeakPolarHBondContact O-CD2 3.23Å
100C98.8Very high97.3Very high0 Ų046.3 Ų46.30%025%0.25CC..EExtended strand (participates in β ladder)trans-134.8151.4-172.855.80000111.3S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.31Å; M4-C100 PolarHBondContact N-O 3.13Å; M4-C100 PolarHBondContact O-N 2.9Å; C100-F108 HydrophobicContact CB-CE2 4.43Å; C100-R110 CarbonylContact C-O 3.6Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.25Å; C100-C163 PolarHBondContact N-SG 2.79Å; C100-C163 WeakPolarHBondContact SG-CB 3.16Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.29Å; C100-V164 HydrophobicContact CB-CG2 4.42Å
101D98.6Very high97.6Very high25 Ų2545.4 Ų45.413%0.13424%0.241CC..EExtended strand (participates in β ladder)trans-110.9144169.3-56.4-15.8000108.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.26Å; S3-D101 VanDerWaalsContact CB-OD1 3.29Å; S3-D101 WeakPolarHBondContact CB-OD1 3.37Å; R5-D101 IonicContact CZ-OD1 3.54Å; R5-D101 IonicContact NE-OD1 3.46Å; R5-D101 IonicContact NH2-OD1 3.67Å; R5-D101 PolarHBondContact NH2-OD1 3.27Å; R5-D101 IonicContact NH2-OD2 3.71Å; D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 WeakPolarHBondContact O-CB 3.17Å; D101-L109 PolarHBondContact O-N 3.22Å; D101-R110 HydrophobicContact CB-CB 4.39Å; D101-R110 PolarHBondContact N-O 2.84Å; D101-R110 PolarHBondContact O-N 3.47Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.44Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.31Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.41Å
102V98.5Very high97.7Very high1 Ų143.8 Ų43.81%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-122.4145173.8-63.30000111.8S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.25Å; S1-V102 WeakPolarHBondContact CA-O 3.43Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.4Å; H2-V102 HydrophobicContact CB-CG2 3.99Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 PolarHBondContact O-N 2.73Å; V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.36Å; V102-R107 WeakPolarHBondContact CB-O 3.32Å; V102-V164 HydrophobicContact CG1-CB 4.38Å; V102-V164 HydrophobicContact CG1-CG1 3.9Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; V102-L167 HydrophobicContact CB-CD2 4.42Å; V102-L167 HydrophobicContact CG1-CD2 4Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.3Å
103G97.3Very high97.7Very high15 Ų1544.2 Ų44.216%0.15523%0.225CC..  trans-65.1174.4172.700000112.7D105 G106 R107G103-D105 PolarHBondContact O-N 3.23Å; G103-G106 WeakPolarHBondContact O-CA 3.16Å; G103-G106 PolarHBondContact O-N 3.46Å; G103-R107 PolarHBondContact N-O 2.95Å
104S93.7Very high97.7Very high122 Ų12246.7 Ų46.785%0.85323%0.234SC*.THydrogen-bonded Turntrans-63.8-23.2173510000113.2G106S104-G106 PolarHBondContact O-N 2.87Å
105D93.8Very high97.7Very high90 Ų9047.2 Ų47.248%0.48124%0.237SC..THydrogen-bonded Turntrans-81.84.4171.866.8-10.4000112.8G103 R107G103-D105 PolarHBondContact O-N 3.23Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 3.19Å; D105-R107 WeakPolarHBondContact OD2-CD 3.15Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-CZ 2.7Å; D105-R107 IonicContact OD2-NE 3.67Å; D105-R107 PolarHBondContact OD2-NE 2.81Å; D105-R107 IonicContact OD2-NH1 3.71Å
106G93.8Very high97.7Very high17 Ų1744.2 Ų44.218%0.17523%0.226CC..SBendtrans72.42.7-178.500000114.3G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.16Å; G103-G106 PolarHBondContact O-N 3.46Å; S104-G106 PolarHBondContact O-N 2.87Å; G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 PolarHBondContact O-NH2 3.28Å
107R97Very high97.7Very high168 Ų16844.5 Ų44.563%0.63423%0.227SC*.  trans-78.4152.5-179.3-62.7-175.7-163.3154.43.5111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.36Å; V102-R107 WeakPolarHBondContact CB-O 3.32Å; G103-R107 PolarHBondContact N-O 2.95Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 PolarHBondContact OD1-N 3.19Å; D105-R107 WeakPolarHBondContact OD2-CD 3.15Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-CZ 2.7Å; D105-R107 IonicContact OD2-NE 3.67Å; D105-R107 PolarHBondContact OD2-NE 2.81Å; D105-R107 IonicContact OD2-NH1 3.71Å; R107-L109 PolarHBondContact O-N 3.44Å
108F98.3Very high97.7Very high60 Ų6046.4 Ų46.426%0.26324%0.237SC..EExtended strand (participates in β ladder)trans-52127.1174.2177.6-101.1000110.3C100 R110 L129 L159 D160 V164C100-F108 HydrophobicContact CB-CE2 4.43Å; F108-R110 WeakPolarHBondContact CE2-O 3.28Å; F108-L129 HydrophobicContact CE1-CD1 4.24Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; F108-L159 WeakPolarHBondContact CD2-O 3.31Å; F108-L159 WeakPolarHBondContact CE2-O 3.49Å; F108-D160 VanDerWaalsContact CB-OD1 3.31Å; F108-D160 WeakPolarHBondContact CB-OD1 3.45Å; F108-D160 HydrophobicContact CD2-CB 4.31Å; F108-D160 HydrophobicContact CE2-CB 4.44Å; F108-D160 HydrophobicContact CG-CB 4.39Å; F108-D160 VanDerWaalsContact CG-OD1 3.31Å; F108-D160 WeakPolarHBondContact CG-OD1 3.38Å; F108-V164 HydrophobicContact CB-CG2 4.01Å; F108-V164 HydrophobicContact CD2-CG2 3.77Å; F108-V164 HydrophobicContact CG-CG2 4.38Å
109L97.9Very high97.6Very high112 Ų11248 Ų4859%0.58626%0.261SS*.EExtended strand (participates in β ladder)trans-110.1-46.5176.1-178.963.9000110.6D101 R107D101-L109 HydrophobicContact CB-CB 4.43Å; D101-L109 WeakPolarHBondContact O-CB 3.17Å; D101-L109 PolarHBondContact O-N 3.22Å; R107-L109 PolarHBondContact O-N 3.44Å
110R98.1Very high97.6Very high76 Ų7655.6 Ų55.629%0.28729%0.294SS..EExtended strand (participates in β ladder)trans-159.6148.2-174.8-174.3167.3175.5122.81.1112.3C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.6Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; D101-R110 HydrophobicContact CB-CB 4.39Å; D101-R110 PolarHBondContact N-O 2.84Å; D101-R110 PolarHBondContact O-N 3.47Å; F108-R110 WeakPolarHBondContact CE2-O 3.28Å; R110-Y112 HydrophobicContact CB-CE2 4.1Å; R110-Y112 VanDerWaalsContact CD-CZ 3.41Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.28Å; R110-Y112 HydrophobicContact CG-CD2 4.39Å; R110-Y112 HydrophobicContact CG-CE1 4.29Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 VanDerWaalsContact NE-CE1 3.3Å; R110-E127 IonicContact CZ-OE1 2.76Å; R110-E127 IonicContact CZ-OE2 2.76Å; R110-E127 IonicContact NH1-OE1 3.62Å; R110-E127 PolarHBondContact NH1-OE1 2.88Å; R110-E127 IonicContact NH1-OE2 3.48Å; R110-E127 PolarHBondContact NH1-OE2 2.84Å; R110-E127 VanDerWaalsContact NH2-CD 3.26Å; R110-E127 VanDerWaalsContact NH2-CG 3.33Å; R110-E127 IonicContact NH2-OE1 3.23Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å
111G98.4Very high97.6Very high4 Ų462 Ų624%0.04133%0.329CS..EExtended strand (participates in β ladder)trans-119.4153.4173.900000111.1G99G99-G111 CarbonylContact O-C 3.59Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å
112Y98.6Very high97.6Very high38 Ų3861.4 Ų61.415%0.14932%0.324CS..EExtended strand (participates in β ladder)trans-134.9139.5-178.1-57-97.5000110.3R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 2.86Å; M97-Y112 HydrophobicContact CE-CD1 4.22Å; M97-Y112 HydrophobicContact CE-CG 4.31Å; Y98-Y112 WeakPolarHBondContact CA-O 3.18Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.27Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 VanDerWaalsContact N-O 3.1Å; G99-Y112 WeakPolarHBondContact O-CD2 3.13Å; G99-Y112 PolarHBondContact O-N 2.84Å; D101-Y112 VanDerWaalsContact CG-CE2 3.47Å; D101-Y112 WeakPolarHBondContact OD1-CE2 3.44Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.31Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.29Å; D101-Y112 PolarHBondContact OD2-OH 3.41Å; R110-Y112 HydrophobicContact CB-CE2 4.1Å; R110-Y112 VanDerWaalsContact CD-CZ 3.41Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.28Å; R110-Y112 HydrophobicContact CG-CD2 4.39Å; R110-Y112 HydrophobicContact CG-CE1 4.29Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 VanDerWaalsContact NE-CE1 3.3Å
113R98.5Very high97.6Very high24 Ų2461.5 Ų61.59%0.09133%0.325CS..EExtended strand (participates in β ladder)trans-149.8114162.7173.563.3-172.2-142.2-4.2107.8I96 M97 D115 A124 L125 W132I96-R113 VanDerWaalsContact CG2-CZ 3.4Å; M97-R113 CarbonylContact O-C 3.47Å; M97-R113 WeakPolarHBondContact O-CA 3.48Å; R113-D115 IonicContact CZ-OD1 3.96Å; R113-D115 IonicContact CZ-OD2 3.45Å; R113-D115 IonicContact NE-OD1 3.57Å; R113-D115 PolarHBondContact NE-OD1 2.91Å; R113-D115 IonicContact NE-OD2 3.94Å; R113-D115 IonicContact NH2-OD1 3.41Å; R113-D115 PolarHBondContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.66Å; R113-D115 PolarHBondContact NH2-OD2 3.35Å; R113-A124 WeakPolarHBondContact O-CA 3.16Å; R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.22Å; R113-L125 PolarHBondContact O-N 3.48Å; R113-W132 HydrophobicContact CG-CH2 3.95Å; R113-W132 HydrophobicContact CG-CZ3 3.96Å
114Q98.6Very high97.7Very high87 Ų8762 Ų6241%0.40733%0.328SS..EExtended strand (participates in β ladder)trans-136.9128.6-176.5-64.2176.9-9.600109.1I96 M97 A124I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.37Å; M97-Q114 HydrophobicContact CE-CB 4.31Å; M97-Q114 HydrophobicContact CE-CG 4.09Å; M97-Q114 PolarHBondContact N-O 2.83Å; M97-Q114 PolarHBondContact O-N 3.32Å; Q114-A124 HydrophobicContact CG-CB 3.99Å
115D98.6Very high98Very high19 Ų1956.8 Ų56.810%0.10229%0.29CS..EExtended strand (participates in β ladder)trans-119.8137.5-179-59.226.8000107.6Q95 I96 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.59Å; Q95-D115 WeakPolarHBondContact O-CA 3.42Å; I96-D115 HydrophobicContact CG1-CB 4.34Å; R113-D115 IonicContact CZ-OD1 3.96Å; R113-D115 IonicContact CZ-OD2 3.45Å; R113-D115 IonicContact NE-OD1 3.57Å; R113-D115 PolarHBondContact NE-OD1 2.91Å; R113-D115 IonicContact NE-OD2 3.94Å; R113-D115 IonicContact NH2-OD1 3.41Å; R113-D115 PolarHBondContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.66Å; R113-D115 PolarHBondContact NH2-OD2 3.35Å; D115-Y122 WeakPolarHBondContact O-CA 3.37Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.43Å; D115-Y122 PolarHBondContact O-N 3.05Å; D115-I123 HydrophobicContact CB-CG2 4.02Å; D115-I123 PolarHBondContact N-O 3.15Å; D115-I123 PolarHBondContact O-N 3.01Å; D115-I123 VanDerWaalsContact O-N 3.16Å
116A98.8Very high98.2Very high17 Ų1754.7 Ų54.714%0.1428%0.279CS..EExtended strand (participates in β ladder)trans-129.1148.4179.700000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.29Å; Q95-A116 PolarHBondContact N-O 2.86Å; Q95-A116 PolarHBondContact O-N 2.87Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.43Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å
117Y98.7Very high98.4Very high11 Ų1160.4 Ų60.44%0.04330%0.301CS..EExtended strand (participates in β ladder)trans-129127.6178.1-172.2-120.9000110.4L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.38Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.16Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.45Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.45Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.89Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.48Å; Y84-Y117 HydrophobicContact CE2-CD1 3.48Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.48Å; Y84-Y117 AromaticContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CE1 3.83Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 PolarHBondContact OE1-OH 2.99Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 2.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; T93-Y117 CarbonylContact O-C 3.56Å; T93-Y117 WeakPolarHBondContact O-CA 3.15Å; T93-Y117 VanDerWaalsContact O-CD2 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.49Å; I94-Y117 HydrophobicContact CG1-CD2 3.87Å; I94-Y117 HydrophobicContact CG1-CE2 4.22Å; Y117-G119 PolarHBondContact O-N 2.91Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.44Å
118D98.2Very high98.4Very high63 Ų6356.1 Ų56.134%0.33729%0.291SS..THydrogen-bonded Turntrans49.639.7-176-66.5-20000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.27Å; H92-D118 WeakPolarHBondContact CA-OD1 3.37Å; H92-D118 IonicContact CE1-OD2 3.86Å; H92-D118 IonicContact CG-OD1 2.92Å; H92-D118 IonicContact CG-OD2 2.73Å; H92-D118 IonicContact ND1-OD1 2.72Å; H92-D118 IonicContact ND1-OD2 3.41Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å; T93-D118 PolarHBondContact N-OD1 2.72Å; T93-D118 PolarHBondContact O-N 3.27Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.5Å
119G97.4Very high98.4Very high58 Ų5853.6 Ų53.660%0.59828%0.28SS*.THydrogen-bonded Turntrans77.68.1177.300000115.1Y117Y117-G119 PolarHBondContact O-N 2.91Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.4Very high98.4Very high161 Ų16156.2 Ų56.270%0.728%0.282SS*.EExtended strand (participates in β ladder)trans-114.4147.5175.7-63.1179.5-178.2176.90110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.43Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.45Å; Y117-K120 PolarHBondContact N-O 3.4Å; Y117-K120 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.5Å; K120-Y122 PolarHBondContact O-N 2.96Å
121D98.7Very high98.4Very high135 Ų13554.4 Ų54.472%0.72228%0.281SS*.EExtended strand (participates in β ladder)trans-53.6135.8173.5-66.7-10.7000110.5A135D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.4Very high11 Ų1154.3 Ų54.34%0.04328%0.279CS..EExtended strand (participates in β ladder)trans-113.9-64.3177.4-179-109.2000110.2L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.35Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.61Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.23Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.42Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; D115-Y122 WeakPolarHBondContact O-CA 3.37Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.43Å; D115-Y122 PolarHBondContact O-N 3.05Å; K120-Y122 PolarHBondContact O-N 2.96Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 2.88Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.2Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 3.02Å
123I98.8Very high98.5Very high4 Ų456.2 Ų56.22%0.02130%0.295CS..EExtended strand (participates in β ladder)trans-147.7142.3178.3-163173.8000110.9D115 W132 T133 A134 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 4.02Å; D115-I123 PolarHBondContact N-O 3.15Å; D115-I123 PolarHBondContact O-N 3.01Å; D115-I123 VanDerWaalsContact O-N 3.16Å; I123-W132 HydrophobicContact CD1-CB 4.1Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T133 WeakPolarHBondContact CG1-O 3.21Å; I123-A134 HydrophobicContact CG1-CB 4.49Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; I123-K143 HydrophobicContact CD1-CB 3.85Å; I123-W146 HydrophobicContact CD1-CE3 4.03Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å
124A98.8Very high98.5Very high25 Ų2555.8 Ų55.821%0.20730%0.297CS..EExtended strand (participates in β ladder)trans-134.4139179.700000111.6R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.16Å; Q114-A124 HydrophobicContact CG-CB 3.99Å; A124-W132 VanDerWaalsContact C-CE3 3.48Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; A124-T133 PolarHBondContact N-O 2.85Å; A124-T133 PolarHBondContact O-N 3.45Å
125L98.9Very high98.5Very high13 Ų1354.5 Ų54.57%0.06830%0.301CS..EExtended strand (participates in β ladder)trans-73.5128.7169.5-174.363.9000108.6R113 L129 W132 A152 Q155 L159R113-L125 HydrophobicContact CB-CB 3.85Å; R113-L125 HydrophobicContact CB-CD2 4.22Å; R113-L125 PolarHBondContact O-N 3.48Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.66Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; L125-W132 HydrophobicContact CB-CE3 3.9Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.05Å; L125-W132 HydrophobicContact CD1-CE3 4.23Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.8Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.41Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; L125-A152 HydrophobicContact CD1-CB 3.99Å; L125-Q155 HydrophobicContact CD2-CB 3.94Å; L125-L159 HydrophobicContact CD2-CD1 3.8Å
126N98.7Very high98.4Very high46 Ų4656.4 Ų56.425%0.24631%0.311CS..  trans-73.5164.5178.4-66.2-28.5000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.34Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.66Å; N126-S131 VanDerWaalsContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-O 3.5Å; N126-S131 WeakPolarHBondContact CB-OG 3.49Å; N126-S131 PolarHBondContact N-O 3.43Å; N126-S131 PolarHBondContact ND2-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 2.82Å
127E97.7Very high98.4Very high137 Ų13762.6 Ų62.664%0.6434%0.339SS*.THydrogen-bonded Turntrans-61.3-23.8-176.5-44.3-167.2167.100113.4R110 L129R110-E127 IonicContact CZ-OE1 2.76Å; R110-E127 IonicContact CZ-OE2 2.76Å; R110-E127 IonicContact NH1-OE1 3.62Å; R110-E127 PolarHBondContact NH1-OE1 2.88Å; R110-E127 IonicContact NH1-OE2 3.48Å; R110-E127 PolarHBondContact NH1-OE2 2.84Å; R110-E127 VanDerWaalsContact NH2-CD 3.26Å; R110-E127 VanDerWaalsContact NH2-CG 3.33Å; R110-E127 IonicContact NH2-OE1 3.23Å; R110-E127 PolarHBondContact NH2-OE1 3.42Å; E127-L129 PolarHBondContact O-N 3Å
128D97.9Very high98.3Very high78 Ų7862.6 Ų62.642%0.41734%0.341SS..THydrogen-bonded Turntrans-68.8-10175.267.56.9000113.6N126 R130 S131N126-D128 PolarHBondContact O-N 3.34Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-R130 WeakPolarHBondContact O-CG 3.49Å; D128-R130 PolarHBondContact O-N 3.26Å; D128-R130 PolarHBondContact OD1-N 3Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.96Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 3.19Å
129L98.2Very high98.4Very high7 Ų759.6 Ų59.64%0.03733%0.325CS..SBendtrans51.729.6-173.2-54.6-174000113.8F108 L125 N126 E127 R156 L159F108-L129 HydrophobicContact CE1-CD1 4.24Å; F108-L129 HydrophobicContact CZ-CD1 3.69Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.66Å; L125-L129 HydrophobicContact CG-CD2 4.16Å; N126-L129 PolarHBondContact O-N 2.66Å; E127-L129 PolarHBondContact O-N 3Å; L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CB 4.42Å; L129-R156 HydrophobicContact CD1-CG 3.96Å; L129-L159 HydrophobicContact CD1-CB 4.44Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å
130R97.9Very high98.4Very high167 Ų16759.5 Ų59.563%0.6331%0.309SS*.SBendtrans-133.1-31.3-175.1-71.2169.6-173.4-115.88.1112.4D128 A152D128-R130 WeakPolarHBondContact O-CG 3.49Å; D128-R130 PolarHBondContact O-N 3.26Å; D128-R130 PolarHBondContact OD1-N 3Å; R130-A152 WeakPolarHBondContact O-CB 3.46Å
131S98.3Very high98.4Very high37 Ų3754.9 Ų54.926%0.25929%0.291SS..  trans-119.1159-17666.10000112.2N126 D128N126-S131 VanDerWaalsContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-O 3.5Å; N126-S131 WeakPolarHBondContact CB-OG 3.49Å; N126-S131 PolarHBondContact N-O 3.43Å; N126-S131 PolarHBondContact ND2-O 2.85Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.96Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 WeakPolarHBondContact OD2-CB 3.36Å; D128-S131 PolarHBondContact OD2-OG 3.19Å
132W98.8Very high98.4Very high3 Ų349.2 Ų49.21%0.01126%0.261CS..EExtended strand (participates in β ladder)trans-118.2141.5-177.9-60.491.2000111.6R113 I123 A124 L125 K143 W146 V151 A152 Q155R113-W132 HydrophobicContact CG-CH2 3.95Å; R113-W132 HydrophobicContact CG-CZ3 3.96Å; I123-W132 HydrophobicContact CD1-CB 4.1Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.21Å; I123-W132 HydrophobicContact CD1-CG 4.35Å; I123-W132 HydrophobicContact CG1-CB 4.21Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 VanDerWaalsContact C-CE3 3.48Å; A124-W132 CarbonylContact O-C 3.58Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; L125-W132 HydrophobicContact CB-CE3 3.9Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.05Å; L125-W132 HydrophobicContact CD1-CE3 4.23Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.8Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.41Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; W132-K143 HydrophobicContact CB-CD 4.25Å; W132-K143 HydrophobicContact CB-CG 4.13Å; W132-K143 VanDerWaalsContact O-CE 3.25Å; W132-K143 WeakPolarHBondContact O-CE 3.26Å; W132-K143 PolarHBondContact O-NZ 2.98Å; W132-W146 AromaticContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.67Å; W132-W146 AromaticContact CE3-CE3 3.79Å; W132-W146 HydrophobicContact CE3-CE3 3.79Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CE3 3.47Å; W132-W146 VanDerWaalsContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CH2 4.44Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CZ2-CB 4.45Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; W132-Q155 HydrophobicContact CH2-CG 4.14Å; W132-Q155 HydrophobicContact CZ2-CG 4.33Å
133T98.8Very high98.4Very high78 Ų7850.8 Ų50.848%0.47927%0.268SS..EExtended strand (participates in β ladder)trans-102.1121.8166.1-65.10000108.8I123 A124 N126I123-T133 CarbonylContact C-O 3.56Å; I123-T133 WeakPolarHBondContact CA-O 3.34Å; I123-T133 WeakPolarHBondContact CG1-O 3.21Å; A124-T133 PolarHBondContact N-O 2.85Å; A124-T133 PolarHBondContact O-N 3.45Å; N126-T133 PolarHBondContact ND2-OG1 2.94Å; N126-T133 WeakPolarHBondContact OD1-CB 3.45Å; N126-T133 PolarHBondContact OD1-OG1 2.82Å
134A98.8Very high98.4Very high15 Ų1558 Ų5812%0.12430%0.295CS..EExtended strand (participates in β ladder)trans-105.2133.5177.500000109.4I123 A139 Q140 K143I123-A134 HydrophobicContact CG1-CB 4.49Å; A134-A139 HydrophobicContact CB-CB 3.7Å; A134-Q140 HydrophobicContact CB-CG 4.2Å; A134-K143 HydrophobicContact CB-CB 4.22Å; A134-K143 HydrophobicContact CB-CD 4.18Å
135A98.6Very high98.4Very high59 Ų5962.4 Ų62.449%0.48831%0.31SS..SBendtrans-76.5-31.5-172.500000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.2Very high98.3Very high59 Ų5964.5 Ų64.532%0.31632%0.317SS..SBendtrans-149.5-175.9-178.267.126000112.9Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.37Å; Y84-D136 VanDerWaalsContact OH-CG 3.25Å; Y84-D136 PolarHBondContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 2.92Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 2.98Å; D136-A138 PolarHBondContact OD1-N 2.61Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 2.84Å; D136-Q140 VanDerWaalsContact O-CG 3.32Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.18Å
137M97.8Very high98.3Very high148 Ų14866.4 Ų66.473%0.72932%0.324SS*.Hα-helixtrans-64.3-29.9-178.7-68.3-60.6-6200113.9
138A97.7Very high98.4Very high10 Ų1063.8 Ų63.88%0.08333%0.326CS..Hα-helixtrans-71.2-45.3175.300000109.9Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CD1-CB 4.27Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.89Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 2.88Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 2.98Å; D136-A138 PolarHBondContact OD1-N 2.61Å; A138-Q140 PolarHBondContact O-N 3.16Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 2.88Å
139A98.5Very high98.4Very high0 Ų062.7 Ų62.70%033%0.328CS..Hα-helixtrans-61.3-30.5174.900000113.4Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.66Å; Y122-A139 HydrophobicContact CG-CB 4.2Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.7Å; D136-A139 PolarHBondContact O-N 2.87Å; D136-A139 PolarHBondContact OD1-N 2.84Å; A139-I141 PolarHBondContact O-N 3.42Å; A139-T142 PolarHBondContact O-N 3.4Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 PolarHBondContact O-N 2.92Å
140Q98.7Very high98.4Very high56 Ų5667.7 Ų67.726%0.26235%0.351SS..Hα-helixtrans-60.8-29.8172.7-69.5-70.6-1700112.5A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 4.2Å; D136-Q140 VanDerWaalsContact O-CG 3.32Å; D136-Q140 WeakPolarHBondContact O-CG 3.36Å; D136-Q140 PolarHBondContact O-N 3.18Å; A138-Q140 PolarHBondContact O-N 3.16Å; Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.85Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.3Very high98.4Very high64 Ų6460.8 Ų60.833%0.32833%0.327SS..Hα-helixtrans-66.1-47.4174.8-57.2170.3000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.38Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.35Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 3.95Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.45Å; A138-I141 PolarHBondContact O-N 2.88Å; A139-I141 PolarHBondContact O-N 3.42Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.21Å
142T98.4Very high98.4Very high17 Ų1759.4 Ų59.410%0.10432%0.318CS..Hα-helixtrans-61.5-46.2175.4-66.70000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.18Å; Y122-T142 PolarHBondContact OH-OG1 3.02Å; I123-T142 HydrophobicContact CD1-CG2 4.08Å; A139-T142 PolarHBondContact O-N 3.4Å; A139-T142 VanDerWaalsContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.32Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.29Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.46Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 WeakPolarHBondContact O-CB 3.28Å; T142-W146 PolarHBondContact O-N 3.35Å
143K98.8Very high98.4Very high44 Ų4465.2 Ų65.219%0.19135%0.345CS..Hα-helixtrans-52.1-52.2178.4174.7170.9175.5172.70111.9I123 W132 A134 A139 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.85Å; W132-K143 HydrophobicContact CB-CD 4.25Å; W132-K143 HydrophobicContact CB-CG 4.13Å; W132-K143 VanDerWaalsContact O-CE 3.25Å; W132-K143 WeakPolarHBondContact O-CE 3.26Å; W132-K143 PolarHBondContact O-NZ 2.98Å; A134-K143 HydrophobicContact CB-CB 4.22Å; A134-K143 HydrophobicContact CB-CD 4.18Å; A139-K143 PolarHBondContact O-N 2.92Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.24Å; K143-W146 PolarHBondContact O-N 3.37Å; K143-E147 WeakPolarHBondContact CE-OE1 3.37Å; K143-E147 HydrophobicContact CG-CG 4.34Å; K143-E147 IonicContact NZ-OE1 3.83Å; K143-E147 WeakPolarHBondContact O-CB 3.39Å; K143-E147 WeakPolarHBondContact O-CG 3.28Å; K143-E147 PolarHBondContact O-N 3.33Å
144R98.7Very high98.3Very high155 Ų15567.5 Ų67.559%0.58535%0.35SS*.Hα-helixtrans-60.1-40.4179.9-69.1170.8-168.8158.54.1112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.42Å; Q140-R144 PolarHBondContact O-N 2.85Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 2.82Å; R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 3.21Å
145K98.3Very high98.3Very high118 Ų11868.5 Ų68.551%0.51335%0.353SS..Hα-helixtrans-64.4-44.2176.4-71.9178.2174.7-175.80111.7Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.13Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 3.21Å; T142-K145 WeakPolarHBondContact O-CB 3.32Å; T142-K145 PolarHBondContact O-N 3.43Å; T142-K145 VanDerWaalsContact O-N 3.13Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 3.24Å; K145-A148 PolarHBondContact O-N 3.35Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.39Å; K145-A149 PolarHBondContact O-N 3.14Å
146W98.5Very high98.3Very high56 Ų5670.3 Ų70.321%0.21235%0.347CS..Hα-helixtrans-69.5-36.3-179.3-7811.1000112.8I123 W132 T142 K143 A149 H150 V151I123-W146 HydrophobicContact CD1-CE3 4.03Å; I123-W146 HydrophobicContact CD1-CZ3 4.28Å; I123-W146 HydrophobicContact CG2-CH2 4.08Å; I123-W146 HydrophobicContact CG2-CZ3 3.76Å; W132-W146 AromaticContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CE3 3.84Å; W132-W146 HydrophobicContact CD2-CZ3 4.32Å; W132-W146 AromaticContact CE2-CE3 3.67Å; W132-W146 AromaticContact CE3-CE3 3.79Å; W132-W146 HydrophobicContact CE3-CE3 3.79Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CE3 3.47Å; W132-W146 VanDerWaalsContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CH2 4.44Å; W132-W146 AromaticContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CH2-CZ3 3.34Å; W132-W146 HydrophobicContact CZ2-CD2 4.46Å; W132-W146 AromaticContact CZ2-CE3 3.5Å; W132-W146 HydrophobicContact CZ2-CE3 3.5Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.5Å; W132-W146 AromaticContact CZ2-CZ3 3.91Å; W132-W146 HydrophobicContact CZ2-CZ3 3.91Å; W132-W146 AromaticContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CE3 3.62Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.8Å; T142-W146 HydrophobicContact CG2-CE3 4.29Å; T142-W146 HydrophobicContact CG2-CG 4.13Å; T142-W146 HydrophobicContact CG2-CH2 4.46Å; T142-W146 HydrophobicContact CG2-CZ2 4Å; T142-W146 WeakPolarHBondContact O-CB 3.28Å; T142-W146 PolarHBondContact O-N 3.35Å; K143-W146 PolarHBondContact O-N 3.37Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.3Å; W146-H150 PolarHBondContact O-N 3.45Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.42Å; W146-V151 HydrophobicContact CD2-CG1 4.15Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.27Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.22Å
147E98.6Very high98.3Very high87 Ų8770.7 Ų70.741%0.40736%0.359SS..Hα-helixtrans-65-47.5172.5-73173.1160.100111.1K143 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.37Å; K143-E147 HydrophobicContact CG-CG 4.34Å; K143-E147 IonicContact NZ-OE1 3.83Å; K143-E147 WeakPolarHBondContact O-CB 3.39Å; K143-E147 WeakPolarHBondContact O-CG 3.28Å; K143-E147 PolarHBondContact O-N 3.33Å; E147-A149 PolarHBondContact O-N 2.8Å; E147-H150 PolarHBondContact O-N 3.1Å; E147-H150 VanDerWaalsContact O-N 3.12Å
148A98.5Very high98.3Very high82 Ų8266.6 Ų66.668%0.67834%0.335SS*.Hα-helixtrans-62.8-30177.100000113.2R144 K145R144-A148 WeakPolarHBondContact O-CB 3.34Å; R144-A148 PolarHBondContact O-N 3.21Å; K145-A148 PolarHBondContact O-N 3.35Å
149A98.3Very high98.3Very high55 Ų5566.1 Ų66.146%0.45533%0.331SS..THydrogen-bonded Turntrans-94.97.5178.100000113.8K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.39Å; K145-A149 PolarHBondContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.54Å; W146-A149 PolarHBondContact O-N 3.3Å; E147-A149 PolarHBondContact O-N 2.8Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.47Å; A149-V151 VanDerWaalsContact O-N 3.17Å
150H97.9Very high98.2Very high111 Ų11169.5 Ų69.551%0.51435%0.35SS..THydrogen-bonded Turntrans53.435.4179.2-62.5-93.5000114W146 E147 A152 E153W146-H150 PolarHBondContact O-N 3.45Å; E147-H150 PolarHBondContact O-N 3.1Å; E147-H150 VanDerWaalsContact O-N 3.12Å; H150-A152 PolarHBondContact O-N 2.86Å; H150-E153 HydrophobicContact CB-CG 4.45Å; H150-E153 IonicContact CE1-OE1 3.9Å; H150-E153 IonicContact CG-OE1 3.68Å; H150-E153 IonicContact ND1-OE1 2.89Å; H150-E153 PolarHBondContact ND1-OE1 3Å; H150-E153 WeakPolarHBondContact O-CB 3.47Å; H150-E153 PolarHBondContact O-N 3.34Å; H150-E153 VanDerWaalsContact O-N 3.11Å
151V98.4Very high98.2Very high22 Ų2267.9 Ų67.913%0.13335%0.347CS..Hα-helixtrans-62.5-32-175177.30000111.8W132 W146 A149 E153 Q154 Q155W132-V151 HydrophobicContact CZ2-CB 4.45Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W146-V151 HydrophobicContact CB-CB 3.94Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.42Å; W146-V151 HydrophobicContact CD2-CG1 4.15Å; W146-V151 HydrophobicContact CE3-CG1 4.42Å; W146-V151 HydrophobicContact CG-CB 4.04Å; W146-V151 HydrophobicContact CG-CG1 4.27Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 3.22Å; A149-V151 HydrophobicContact CB-CG2 4.02Å; A149-V151 PolarHBondContact O-N 3.47Å; A149-V151 VanDerWaalsContact O-N 3.17Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 2.89Å; V151-Q154 PolarHBondContact O-N 3.3Å; V151-Q155 HydrophobicContact CG1-CG 4.25Å; V151-Q155 WeakPolarHBondContact O-CG 3.34Å; V151-Q155 PolarHBondContact O-N 3.15Å
152A98.6Very high98.2Very high8 Ų867.5 Ų67.57%0.06635%0.348CS..Hα-helixtrans-59.1-36.7177.100000112.5L125 R130 W132 H150 Q155 R156L125-A152 HydrophobicContact CD1-CB 3.99Å; R130-A152 WeakPolarHBondContact O-CB 3.46Å; W132-A152 HydrophobicContact CZ2-CB 4.34Å; H150-A152 PolarHBondContact O-N 2.86Å; A152-Q155 PolarHBondContact O-N 2.85Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 3.04Å
153E98Very high98.2Very high125 Ų12566.7 Ų66.758%0.58434%0.343SS*.Hα-helixtrans-66.8-39.5179.4-63.5174.3-153.400111.4H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.45Å; H150-E153 IonicContact CE1-OE1 3.9Å; H150-E153 IonicContact CG-OE1 3.68Å; H150-E153 IonicContact ND1-OE1 2.89Å; H150-E153 PolarHBondContact ND1-OE1 3Å; H150-E153 WeakPolarHBondContact O-CB 3.47Å; H150-E153 PolarHBondContact O-N 3.34Å; H150-E153 VanDerWaalsContact O-N 3.11Å; V151-E153 VanDerWaalsContact C-N 3.26Å; V151-E153 PolarHBondContact O-N 2.89Å; E153-R156 PolarHBondContact O-N 3.32Å; E153-A157 PolarHBondContact O-N 3.3Å
154Q97Very high98.2Very high126 Ų12664.9 Ų64.959%0.58934%0.336SS*.Hα-helixtrans-65.8-44.1175.3-58.7176.833.500111.3V151 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.3Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-A157 PolarHBondContact O-N 3.23Å; Q154-Y158 PolarHBondContact O-N 3.37Å
155Q98.2Very high98.2Very high37 Ų3763.4 Ų63.417%0.17334%0.336CS..Hα-helixtrans-62.1-44.4175.9-65.6-58.2-4100110.8L125 W132 V151 A152 A157 Y158 L159L125-Q155 HydrophobicContact CD2-CB 3.94Å; W132-Q155 HydrophobicContact CH2-CG 4.14Å; W132-Q155 HydrophobicContact CZ2-CG 4.33Å; V151-Q155 HydrophobicContact CG1-CG 4.25Å; V151-Q155 WeakPolarHBondContact O-CG 3.34Å; V151-Q155 PolarHBondContact O-N 3.15Å; A152-Q155 PolarHBondContact O-N 2.85Å; Q155-A157 PolarHBondContact O-N 2.95Å; Q155-Y158 PolarHBondContact O-N 3.11Å; Q155-L159 HydrophobicContact CB-CD1 4.33Å; Q155-L159 WeakPolarHBondContact O-CB 3.48Å; Q155-L159 WeakPolarHBondContact O-CG 3.49Å; Q155-L159 PolarHBondContact O-N 2.81Å
156R98.1Very high98.2Very high96 Ų9661.1 Ų61.136%0.36232%0.324SS..Hα-helixtrans-59.2-45.1177.1-177.2175.7178.1-151.1-7.1112.3L129 A152 E153 Q154 Y158 L159 D160L129-R156 HydrophobicContact CB-CB 4.05Å; L129-R156 HydrophobicContact CB-CG 3.99Å; L129-R156 HydrophobicContact CD1-CB 4.42Å; L129-R156 HydrophobicContact CD1-CG 3.96Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 3.04Å; E153-R156 PolarHBondContact O-N 3.32Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.26Å; R156-Y158 PolarHBondContact O-N 3.35Å; R156-L159 PolarHBondContact O-N 3.28Å; R156-D160 WeakPolarHBondContact O-CB 2.84Å; R156-D160 PolarHBondContact O-N 3.36Å
157A98.2Very high98.2Very high68 Ų6858.5 Ų58.556%0.56231%0.314SS*.Hα-helixtrans-58.5-38.6178.300000112.2E153 Q154 Q155 G161E153-A157 PolarHBondContact O-N 3.3Å; Q154-A157 PolarHBondContact O-N 3.23Å; Q155-A157 PolarHBondContact O-N 2.95Å; A157-G161 WeakPolarHBondContact O-CA 3.49Å; A157-G161 PolarHBondContact O-N 2.97Å
158Y98.2Very high98.1Very high62 Ų6260 Ų6024%0.24332%0.316CS..Iπ-helixtrans-70.8-49.3173.2172.5-98000112.4Y98 Q154 Q155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.72Å; Y98-Y158 HydrophobicContact CD2-CE1 3.72Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.91Å; Q154-Y158 PolarHBondContact O-N 3.37Å; Q155-Y158 PolarHBondContact O-N 3.11Å; R156-Y158 VanDerWaalsContact C-N 3.26Å; R156-Y158 PolarHBondContact O-N 3.35Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 3.19Å; Y158-T162 HydrophobicContact CD2-CG2 4.12Å; Y158-T162 HydrophobicContact CE2-CG2 4.07Å; Y158-T162 PolarHBondContact O-N 2.94Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 VanDerWaalsContact O-CB 3.31Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.14Å
159L98.6Very high98Very high0 Ų061.7 Ų61.70%031%0.305CS..Iπ-helixtrans-68.8-38.8-170.3-68.7170.8000113.4G99 F108 L125 L129 Q155 R156G99-L159 WeakPolarHBondContact O-CD2 3.23Å; F108-L159 WeakPolarHBondContact CD2-O 3.31Å; F108-L159 WeakPolarHBondContact CE2-O 3.49Å; L125-L159 HydrophobicContact CD2-CD1 3.8Å; L129-L159 HydrophobicContact CD1-CB 4.44Å; L129-L159 HydrophobicContact CD2-CD1 4.01Å; Q155-L159 HydrophobicContact CB-CD1 4.33Å; Q155-L159 WeakPolarHBondContact O-CB 3.48Å; Q155-L159 WeakPolarHBondContact O-CG 3.49Å; Q155-L159 PolarHBondContact O-N 2.81Å; R156-L159 PolarHBondContact O-N 3.28Å
160D96.9Very high98Very high71 Ų7159.1 Ų59.138%0.3828%0.283SS..Iπ-helixtrans-91.9-13179.6-167.810.1000112.4F108 R156F108-D160 VanDerWaalsContact CB-OD1 3.31Å; F108-D160 WeakPolarHBondContact CB-OD1 3.45Å; F108-D160 HydrophobicContact CD2-CB 4.31Å; F108-D160 HydrophobicContact CE2-CB 4.44Å; F108-D160 HydrophobicContact CG-CB 4.39Å; F108-D160 VanDerWaalsContact CG-OD1 3.31Å; F108-D160 WeakPolarHBondContact CG-OD1 3.38Å; R156-D160 WeakPolarHBondContact O-CB 2.84Å; R156-D160 PolarHBondContact O-N 3.36Å
161G97.9Very high97.9Very high21 Ų2154.5 Ų54.522%0.21626%0.262CS..Iπ-helixtrans-111.3-96.3178.800000111.9A157 Y158 C163 V164 E165A157-G161 WeakPolarHBondContact O-CA 3.49Å; A157-G161 PolarHBondContact O-N 2.97Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 3.19Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 3.16Å; G161-E165 PolarHBondContact O-N 3.12Å
162T97.9Very high97.8Very high56 Ų5659.1 Ų59.134%0.34428%0.282SS..Iπ-helixtrans-53.7-40.3-171.4-55.90000113.5Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.12Å; Y158-T162 HydrophobicContact CE2-CG2 4.07Å; Y158-T162 PolarHBondContact O-N 2.94Å; T162-V164 PolarHBondContact O-N 2.87Å; T162-E165 PolarHBondContact O-N 3.32Å; T162-W166 VanDerWaalsContact CG2-CD1 3.5Å; T162-W166 VanDerWaalsContact O-CD1 3.22Å; T162-W166 PolarHBondContact O-N 2.99Å
163C98.6Very high97.6Very high0 Ų060.6 Ų60.60%029%0.289CS..Hα-helixtrans-60.2-46.6178.1-175.50000111.7M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 2.84Å; M4-C163 WeakPolarHBondContact CE-SG 3.25Å; C100-C163 HydrophobicContact CB-CB 3.89Å; C100-C163 WeakPolarHBondContact CB-SG 3.25Å; C100-C163 PolarHBondContact N-SG 2.79Å; C100-C163 WeakPolarHBondContact SG-CB 3.16Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.29Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.84Å; Y158-C163 VanDerWaalsContact O-CB 3.31Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.14Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.27Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-W166 PolarHBondContact O-N 3.37Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 3.01Å
164V98.6Very high97.3Very high7 Ų754.7 Ų54.74%0.04226%0.262CS..Hα-helixtrans-66.4-41.7179.8172.50000111.1C100 V102 F108 G161 T162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.42Å; V102-V164 HydrophobicContact CG1-CB 4.38Å; V102-V164 HydrophobicContact CG1-CG1 3.9Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; F108-V164 HydrophobicContact CB-CG2 4.01Å; F108-V164 HydrophobicContact CD2-CG2 3.77Å; F108-V164 HydrophobicContact CG-CG2 4.38Å; G161-V164 PolarHBondContact O-N 3.16Å; T162-V164 PolarHBondContact O-N 2.87Å; V164-L167 PolarHBondContact O-N 3.24Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.15Å
165E98.3Very high97.1Very high123 Ų12353.7 Ų53.758%0.57526%0.256SS*.Hα-helixtrans-59.7-48.6177-69.3172.4171.200111.8G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.12Å; T162-E165 PolarHBondContact O-N 3.32Å; E165-R168 PolarHBondContact O-N 2.7Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.1Å
166W98.2Very high96.5Very high71 Ų7160.7 Ų60.727%0.26929%0.288SS..Hα-helixtrans-68.9-40.1179-81.9103.4000112.6M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.11Å; Y58-W166 AromaticContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CH2 3.51Å; Y58-W166 HydrophobicContact CD2-CZ2 4.19Å; Y58-W166 AromaticContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CD2-CZ3 3.88Å; Y58-W166 HydrophobicContact CE2-CE3 4.35Å; Y58-W166 AromaticContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CH2 3.81Å; Y58-W166 HydrophobicContact CE2-CZ2 4.38Å; Y58-W166 AromaticContact CE2-CZ3 3.79Å; Y58-W166 HydrophobicContact CE2-CZ3 3.79Å; T162-W166 VanDerWaalsContact CG2-CD1 3.5Å; T162-W166 VanDerWaalsContact O-CD1 3.22Å; T162-W166 PolarHBondContact O-N 2.99Å; C163-W166 PolarHBondContact O-N 3.37Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.9Å; W166-R169 WeakPolarHBondContact O-CB 3.5Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CD2-CE1 4.5Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.27Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3Å
167L98.4Very high96Very high0 Ų060.4 Ų60.40%030%0.298CS..Hα-helixtrans-58.5-44.6175.1174.852.7000111.1H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.49Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.38Å; M4-L167 HydrophobicContact SD-CB 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V102-L167 HydrophobicContact CB-CD2 4.42Å; V102-L167 HydrophobicContact CG1-CD2 4Å; V102-L167 HydrophobicContact CG2-CD2 3.7Å; V102-L167 HydrophobicContact CG2-CG 4.3Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 3.01Å; V164-L167 PolarHBondContact O-N 3.24Å; L167-R169 PolarHBondContact O-N 3.17Å; L167-Y170 PolarHBondContact O-N 2.97Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.13Å
168R97.3Very high95.3Very high118 Ų11858.1 Ų58.145%0.44528%0.276SS..Hα-helixtrans-60.6-43.2175.1-72.1174.5-177.61752.7112.4G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3.17Å; G106-R168 PolarHBondContact O-NH2 3.28Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 3.15Å; E165-R168 PolarHBondContact O-N 2.7Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 2.9Å; R168-L171 PolarHBondContact O-N 3.21Å; R168-E172 PolarHBondContact O-N 3.07Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R96.9Very high94.5Very high118 Ų11858.9 Ų58.945%0.44528%0.281SS..Hα-helixtrans-60.9-46.2176.3179.1177.2172.6100.8-4.8111.5E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.55Å; E54-R169 IonicContact OE1-NE 3.93Å; E54-R169 PolarHBondContact OE1-NE 3.31Å; E54-R169 IonicContact OE1-NH2 3.62Å; E54-R169 PolarHBondContact OE1-NH2 3.23Å; E54-R169 IonicContact OE2-CZ 2.98Å; E54-R169 IonicContact OE2-NE 2.89Å; E54-R169 PolarHBondContact OE2-NE 3.11Å; E54-R169 IonicContact OE2-NH2 3.77Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E165-R169 PolarHBondContact O-N 3.13Å; E165-R169 VanDerWaalsContact O-N 3.1Å; W166-R169 WeakPolarHBondContact O-CB 3.5Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 PolarHBondContact O-N 3.17Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.01Å; R169-E172 PolarHBondContact O-N 2.75Å; R169-N173 PolarHBondContact O-N 3.03Å; R169-N173 PolarHBondContact O-OD1 3.21Å
170Y97.1Very high93.3Very high2 Ų269 Ų691%0.00832%0.32CS..Hα-helixtrans-66.3-36.7179.3-61.9-27.1000112.8M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 3.92Å; V27-Y170 HydrophobicContact CG2-CG 4.4Å; F32-Y170 HydrophobicContact CD2-CE2 4.48Å; F32-Y170 HydrophobicContact CE2-CD2 4.13Å; F32-Y170 AromaticContact CE2-CE2 3.6Å; F32-Y170 HydrophobicContact CE2-CE2 3.6Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.18Å; F32-Y170 AromaticContact CZ-CE2 3.72Å; F32-Y170 HydrophobicContact CZ-CE2 3.72Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD1 3.74Å; W50-Y170 HydrophobicContact CZ3-CD2 4.4Å; W50-Y170 AromaticContact CZ3-CG 3.66Å; W50-Y170 HydrophobicContact CZ3-CG 3.66Å; I51-Y170 HydrophobicContact CD1-CD1 3.78Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.32Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CD2-CE1 4.5Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.27Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3Å; L167-Y170 PolarHBondContact O-N 2.97Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.13Å; Y170-N173 PolarHBondContact O-N 3.36Å; Y170-G174 PolarHBondContact O-N 3.35Å
171L96.6Very high91.2Very high13 Ų1375.5 Ų75.57%0.06836%0.362CS..Hα-helixtrans-64.6-35.1173.8-72.6168.4000112.8H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.62Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.36Å; V27-L171 HydrophobicContact CG1-CD2 4.06Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.34Å; L167-L171 PolarHBondContact O-N 3.13Å; R168-L171 PolarHBondContact O-N 3.21Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 3.01Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-N 3.12Å; L171-L178 HydrophobicContact CD2-CB 4.3Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; L171-Q179 PolarHBondContact O-NE2 3.05Å; L171-Q179 VanDerWaalsContact O-NE2 3.1Å
172E95.4Very high90.8Very high120 Ų12078.3 Ų78.356%0.56137%0.37SS*.Hα-helixtrans-72.2-47174.2-171.259.8-153.100111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.07Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 2.75Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.13Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.87Å; E172-K175 WeakPolarHBondContact O-CB 3.48Å; E172-K175 PolarHBondContact O-N 3.12Å
173N94.4Very high90.5Very high38 Ų3879.4 Ų79.420%0.20337%0.371CS..Hα-helixtrans-59-41.7177.5-64.8-4.1000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.42Å; W50-N173 HydrophobicContact CE3-CB 4.45Å; Q53-N173 PolarHBondContact NE2-ND2 3.08Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.2Å; Q53-N173 PolarHBondContact NE2-OD1 2.81Å; E54-N173 PolarHBondContact OE1-ND2 3.17Å; E54-N173 VanDerWaalsContact OE1-ND2 3.14Å; R169-N173 PolarHBondContact O-N 3.03Å; R169-N173 PolarHBondContact O-OD1 3.21Å; Y170-N173 PolarHBondContact O-N 3.36Å
174G93.1Very high90Very high2 Ų283.8 Ų83.82%0.02139%0.392CS..THydrogen-bonded Turntrans-97.913.5-175.800000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.35Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.87Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.28Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 2.89Å; G174-T177 PolarHBondContact O-OG1 3.27Å; G174-L178 PolarHBondContact O-N 2.83Å
175K91.4Very high89.5Confident105 Ų10588.4 Ų88.446%0.45741%0.412SS..Hα-helixtrans-49-42.6-168.9-176.2173.9-175.9174.70114.4L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.48Å; L171-K175 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CB 3.48Å; E172-K175 PolarHBondContact O-N 3.12Å; K175-T177 PolarHBondContact O-N 3.45Å; K175-Q179 WeakPolarHBondContact O-CB 3.31Å; K175-Q179 PolarHBondContact O-N 3.01Å
176E87.2Confident89Confident183 Ų18386.2 Ų86.286%0.85540%0.402SS*.Hα-helixtrans-64.8-25.6-179.8-61.7-173.9166.500113.5G174G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 3.28Å; G174-E176 VanDerWaalsContact O-N 3.1Å
177T86Confident88.3Confident91 Ų9187.2 Ų87.256%0.55841%0.411SS*.Hα-helixtrans-104.8-41.3-177.157.30000113.2G174 K175G174-T177 PolarHBondContact O-N 2.89Å; G174-T177 PolarHBondContact O-OG1 3.27Å; K175-T177 PolarHBondContact O-N 3.45Å
178L84.8Confident87.6Confident19 Ų1993.4 Ų93.410%0.09944%0.44CS..Hα-helixtrans-86.8-23.6-172.5-63.3174.2000113.2V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.37Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CZ2-CD1 3.91Å; W50-L178 HydrophobicContact CZ2-CD2 4.42Å; L171-L178 HydrophobicContact CD2-CB 4.3Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 2.83Å
179Q81.2Confident86.9Confident78 Ų7891.5 Ų91.536%0.36444%0.44SS..SBendtrans-110.917.2-177.8-56.9-178.919.200112.6L171 K175 T181L171-Q179 PolarHBondContact O-NE2 3.05Å; L171-Q179 VanDerWaalsContact O-NE2 3.1Å; K175-Q179 WeakPolarHBondContact O-CB 3.31Å; K175-Q179 PolarHBondContact O-N 3.01Å; Q179-T181 PolarHBondContact O-N 3.44Å; Q179-T181 VanDerWaalsContact O-N 3.13Å
180R74Confident86.1Confident214 Ų21489.3 Ų89.381%0.80844%0.439SS*.  trans-71.4109.9175-158.7174.674.4179.22.8108.5
181T51.5Low85Confident207 Ų20797.3 Ų97.3100%1.2748%0.479SS*.  trans-74.80174.714.40000111.4Q179Q179-T181 PolarHBondContact O-N 3.44Å; Q179-T181 VanDerWaalsContact O-N 3.13Å

Retrieved 181 of 181 residues in 1027.9 ms (Link to these results)

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