A0A0A7C470_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A0A7C470, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S92.8Very high97.9Very high103 Ų10336.1 Ų36.172%0.7219%0.191SC*.  0153.6040.10000107.1V102S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.33Å; S1-V102 VanDerWaalsContact CB-O 3.25Å; S1-V102 WeakPolarHBondContact CB-O 3.45Å
2H97Very high97.9Very high50 Ų5034.6 Ų34.623%0.23119%0.185CC..EExtended strand (participates in β ladder)trans-136.9165.5-179.9-66.8-76.3000109.9D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.22Å; H2-D28 WeakPolarHBondContact CA-OD1 3.05Å; H2-D28 IonicContact CE1-OD2 3.37Å; H2-D28 IonicContact CG-OD2 3.57Å; H2-D28 IonicContact ND1-OD1 3.71Å; H2-D28 IonicContact ND1-OD2 2.96Å; H2-D28 PolarHBondContact ND1-OD2 2.77Å; H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 3.4Å; H2-V102 PolarHBondContact O-N 3.16Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; H2-L171 HydrophobicContact CB-CD1 3.58Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å
3S98.2Very high97.7Very high13 Ų1337.5 Ų37.59%0.09119%0.192CC..EExtended strand (participates in β ladder)trans-142.9150.9-177.2620000112.5R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 2.82Å; S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.49Å; S3-D28 PolarHBondContact OG-OD1 3.24Å; S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.14Å
4M98.6Very high97.2Very high0 Ų038.3 Ų38.30%020%0.201CC..EExtended strand (participates in β ladder)trans-126125.7169.1-171.2171.159.900108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.03Å; M4-Y6 HydrophobicContact CG-CE2 3.99Å; M4-Y6 HydrophobicContact SD-CE2 3.9Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.44Å; M4-G99 CarbonylContact O-C 3.46Å; M4-G99 WeakPolarHBondContact O-CA 3.08Å; M4-C100 PolarHBondContact N-O 3.05Å; M4-C100 PolarHBondContact O-N 2.85Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.32Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.32Å; M4-L167 HydrophobicContact CE-CB 4.5Å; M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å
5R98.6Very high96.6Very high59 Ų5941.7 Ų41.722%0.22325%0.249CC..EExtended strand (participates in β ladder)trans-132.2134.1179.8-68.3-177.9176.475.213.4110.9S3 F7 G25 Y26 M97 D101 Y112S3-R5 PolarHBondContact OG-NH1 2.82Å; R5-F7 HydrophobicContact CB-CD2 4.5Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.13Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; R5-Y26 PolarHBondContact N-O 3.32Å; R5-Y26 PolarHBondContact O-N 3.41Å; R5-M97 HydrophobicContact CG-SD 4.37Å; R5-D101 IonicContact CZ-OD1 3.38Å; R5-D101 IonicContact NH1-OD1 3.17Å; R5-D101 IonicContact NH2-OD1 2.67Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.8Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; R5-Y112 PolarHBondContact NH2-OH 2.83Å
6Y98.8Very high96.2Very high7 Ų752.6 Ų52.63%0.02729%0.285CS..EExtended strand (participates in β ladder)trans-111.4139.4169.2-68-89.3000109.7M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.03Å; M4-Y6 HydrophobicContact CG-CE2 3.99Å; M4-Y6 HydrophobicContact SD-CE2 3.9Å; Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 VanDerWaalsContact CA-O 3.27Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; Y6-F32 HydrophobicContact CE1-CE1 4.48Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.25Å; Y6-V33 HydrophobicContact CE1-CG2 4.02Å; Y6-M97 WeakPolarHBondContact O-CA 3.43Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 HydrophobicContact CD2-CE1 4.47Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 HydrophobicContact CG-CE1 4.13Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.69Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.81Å
7F98.8Very high95.8Very high78 Ų7853 Ų5334%0.34230%0.304SS..EExtended strand (participates in β ladder)trans-122.6118.9175.9-58-98.9000109.2R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.5Å; R5-F7 HydrophobicContact CB-CE2 3.7Å; R5-F7 HydrophobicContact CB-CZ 4.13Å; F7-A23 WeakPolarHBondContact O-CA 3.21Å; F7-V24 HydrophobicContact CB-CG2 3.74Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 3.43Å; F7-V24 PolarHBondContact O-N 3.29Å; F7-Y26 AromaticContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CE2 4.34Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.36Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 3.88Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.77Å
8Y98.8Very high95.7Very high6 Ų654.8 Ų54.82%0.02431%0.31CS..EExtended strand (participates in β ladder)trans-105.8137175.2-66.2-1.4000108.7F21 I22 A23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.23Å; Y8-F21 HydrophobicContact CD2-CE2 4.18Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.29Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; Y8-I22 CarbonylContact C-O 3.5Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.48Å; Y8-A23 VanDerWaalsContact CE1-CB 3.48Å; Y8-A23 HydrophobicContact CG-CB 4.38Å; Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.43Å; Y8-N69 PolarHBondContact OH-ND2 2.83Å; Y8-Y73 AromaticContact CD2-CE2 3.79Å; Y8-Y73 HydrophobicContact CD2-CE2 3.79Å; Y8-Y73 AromaticContact CD2-CZ 3.97Å; Y8-Q95 CarbonylContact O-C 3.57Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.22Å; Y8-R96 PolarHBondContact N-O 2.85Å; Y8-R96 PolarHBondContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.28Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.78Å; Y8-Y98 HydrophobicContact CE1-CE1 3.78Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CG-CE1 4.5Å; Y8-Y98 AromaticContact CZ-CE1 3.53Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 2.63Å
9T98.8Very high95.7Very high31 Ų3153.1 Ų53.119%0.1930%0.301CS..EExtended strand (participates in β ladder)trans-135.3124.5176.5-60.70000109.1M11 F21 I22 I93 I94 Q95T9-M11 HydrophobicContact CG2-CE 4.15Å; T9-M11 HydrophobicContact CG2-CG 4.1Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; T9-I22 PolarHBondContact N-O 3.31Å; T9-I22 PolarHBondContact O-N 3.34Å; T9-I93 HydrophobicContact CG2-CG2 3.9Å; T9-I94 CarbonylContact C-O 3.59Å; T9-I94 WeakPolarHBondContact CA-O 3.43Å; T9-Q95 HydrophobicContact CG2-CG 4.12Å
10A98.6Very high95.8Very high1 Ų154.5 Ų54.51%0.00830%0.301CS..EExtended strand (participates in β ladder)trans-119.2126174.800000110R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.29Å; A10-R20 WeakPolarHBondContact CA-O 3.31Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; A10-Y73 HydrophobicContact CB-CD1 3.6Å; A10-Y73 HydrophobicContact CB-CG 3.91Å; A10-L77 HydrophobicContact CB-CD1 4.02Å; A10-I93 CarbonylContact O-C 3.51Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.42Å; A10-I94 PolarHBondContact N-O 3.03Å; A10-I94 PolarHBondContact O-N 2.84Å
11M98.3Very high96Very high49 Ų4952 Ų5224%0.24129%0.287CS..EExtended strand (participates in β ladder)trans-120.1119.7-176.8-64.6160.5-79.300109.7T9 P19 R20 I22 H92 I93T9-M11 HydrophobicContact CG2-CE 4.15Å; T9-M11 HydrophobicContact CG2-CG 4.1Å; T9-M11 HydrophobicContact CG2-SD 4.35Å; M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.23Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; M11-R20 HydrophobicContact CE-CB 4.17Å; M11-R20 HydrophobicContact CE-CG 4.1Å; M11-R20 PolarHBondContact N-O 3.27Å; M11-R20 PolarHBondContact O-N 3.07Å; M11-I22 HydrophobicContact CE-CD1 3.77Å; M11-I22 HydrophobicContact CE-CG1 4.31Å; M11-H92 WeakPolarHBondContact CA-O 3.5Å; M11-I93 HydrophobicContact CG-CD1 4.13Å; M11-I93 HydrophobicContact CG-CG1 3.96Å; M11-I93 HydrophobicContact CG-CG2 4.01Å
12S97.3Very high96.3Very high18 Ų1848.3 Ų48.313%0.12626%0.259CS..  trans-73.1144.817477.70000111S91 H92S12-S91 PolarHBondContact O-OG 3.2Å; S12-S91 WeakPolarHBondContact OG-CA 3.28Å; S12-H92 PolarHBondContact N-O 2.82Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 3.45Å
13R95Very high96.3Very high72 Ų7246 Ų4627%0.27225%0.248SC..  trans-130.171.9-174.5-66.2-172.1-71.2-164.4-13.1111.5G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.24Å; R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 2.74Å; R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 3.27Å; R13-D38 IonicContact CZ-OD1 3.7Å; R13-D38 IonicContact CZ-OD2 2.79Å; R13-D38 VanDerWaalsContact NH1-CG 3.32Å; R13-D38 IonicContact NH1-OD1 3.83Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 3.23Å; R13-D38 IonicContact NH2-OD1 2.81Å; R13-D38 PolarHBondContact NH2-OD1 3.39Å; R13-D38 IonicContact NH2-OD2 3.21Å
14P90.8Very high96.4Very high49 Ų4946.3 Ų46.332%0.31825%0.25SC..THydrogen-bonded Turntrans-51.5125.1-178.9-24.232.8000111.7R16 A89 G90P14-R16 PolarHBondContact O-N 2.83Å; P14-A89 WeakPolarHBondContact CG-O 3.39Å; P14-G90 WeakPolarHBondContact CG-O 3.29Å
15G89.1Confident96.4Very high90 Ų9046.3 Ų46.393%0.92825%0.25SC*.THydrogen-bonded Turntrans71.73.9-179.600000115.9R13R13-G15 PolarHBondContact O-N 3.24Å
16R89.8Confident96.4Very high215 Ų21546.7 Ų46.781%0.81125%0.252SS*.SBendtrans-125.925-178.3-57.5-177.4-178.4-163.30.1113.2R13 P14R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 2.74Å; P14-R16 PolarHBondContact O-N 2.83Å
17G89.8Confident96.4Very high60 Ų6046.4 Ų46.462%0.61925%0.251SS*.SBendtrans96.1-157.1175.900000114.4
18E93.6Very high96.3Very high86 Ų8644.3 Ų44.340%0.40224%0.243SC..SBendtrans-68.5154.9-178.1-71-62.5160.100112.2R13 R74R13-E18 PolarHBondContact NE-O 2.95Å; R13-E18 PolarHBondContact NH2-O 3.27Å; E18-R74 IonicContact OE1-CZ 3.5Å; E18-R74 IonicContact OE1-NH1 3.6Å; E18-R74 WeakPolarHBondContact OE2-CD 3.5Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 2.72Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.19Å; E18-R74 IonicContact OE2-NH2 2.79Å; E18-R74 PolarHBondContact OE2-NH2 2.9Å
19P95.9Very high96.1Very high22 Ų2251.5 Ų51.514%0.14328%0.282CS..PPolyproline II helixtrans-55.2144172-25.535.8000112.3M11 R74 L77M11-P19 CarbonylContact O-C 3.53Å; M11-P19 WeakPolarHBondContact O-CA 3.23Å; M11-P19 WeakPolarHBondContact O-CB 3.43Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.14Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R97.9Very high96Very high81 Ų8152.9 Ų52.931%0.30629%0.29SS..EExtended strand (participates in β ladder)trans-85.6131.8171.5-176.6-179.9-175.6-178.9-1109A10 M11 I22 D36 D38A10-R20 CarbonylContact C-O 3.59Å; A10-R20 VanDerWaalsContact CA-O 3.29Å; A10-R20 WeakPolarHBondContact CA-O 3.31Å; M11-R20 HydrophobicContact CE-CB 4.17Å; M11-R20 HydrophobicContact CE-CG 4.1Å; M11-R20 PolarHBondContact N-O 3.27Å; M11-R20 PolarHBondContact O-N 3.07Å; R20-I22 HydrophobicContact CG-CG1 4.36Å; R20-D36 IonicContact CZ-OD1 2.74Å; R20-D36 IonicContact CZ-OD2 3.47Å; R20-D36 IonicContact NE-OD1 3.42Å; R20-D36 PolarHBondContact NE-OD1 2.74Å; R20-D36 IonicContact NE-OD2 3.64Å; R20-D36 IonicContact NH2-OD1 2.65Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 WeakPolarHBondContact CG-OD2 3.46Å; R20-D38 IonicContact NE-OD2 3.62Å
21F98.7Very high96Very high3 Ų355.4 Ų55.41%0.01330%0.302CS..EExtended strand (participates in β ladder)trans-116.1131.2174.8179.4-100.2000110.3Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.23Å; Y8-F21 HydrophobicContact CD2-CE2 4.18Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.29Å; Y8-F21 HydrophobicContact CG-CE2 4.1Å; Y8-F21 AromaticContact CG-CZ 3.76Å; Y8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 CarbonylContact O-C 3.55Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; A10-F21 HydrophobicContact CB-CD2 4.2Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; F21-S37 PolarHBondContact N-OG 3Å; F21-S37 PolarHBondContact O-N 3.06Å; F21-S37 PolarHBondContact O-OG 2.79Å; F21-N69 HydrophobicContact CE1-CB 4.04Å; F21-N69 HydrophobicContact CE2-CB 4.29Å; F21-N69 HydrophobicContact CZ-CB 3.69Å; F21-T70 HydrophobicContact CB-CG2 3.99Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.06Å; F21-Y73 HydrophobicContact CD2-CD2 4.08Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.45Å; F21-Y73 AromaticContact CE2-CD2 3.52Å; F21-Y73 HydrophobicContact CE2-CD2 3.52Å; F21-Y73 AromaticContact CE2-CE2 3.8Å; F21-Y73 HydrophobicContact CE2-CE2 3.8Å; F21-Y73 AromaticContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å; F21-Y73 HydrophobicContact CZ-CE2 4.45Å
22I98.8Very high96Very high24 Ų2453 Ų5312%0.12329%0.29CS..EExtended strand (participates in β ladder)trans-126.2133.1175.6-60.8172000107.4Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.5Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 3.31Å; T9-I22 PolarHBondContact O-N 3.34Å; M11-I22 HydrophobicContact CE-CD1 3.77Å; M11-I22 HydrophobicContact CE-CG1 4.31Å; R20-I22 HydrophobicContact CG-CG1 4.36Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.22Å
23A98.8Very high96.1Very high1 Ų152.2 Ų52.21%0.00829%0.285CS..EExtended strand (participates in β ladder)trans-121.4136.2167.800000109.2F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.21Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.48Å; Y8-A23 VanDerWaalsContact CE1-CB 3.48Å; Y8-A23 HydrophobicContact CG-CB 4.38Å; F21-A23 HydrophobicContact CE1-CB 3.9Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.26Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.37Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.86Å
24V98.9Very high96.2Very high20 Ų2051.9 Ų51.912%0.12128%0.283CS..EExtended strand (participates in β ladder)trans-132.3145.8172.5-63.60000109.4Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.52Å; Y6-V24 VanDerWaalsContact CA-O 3.27Å; Y6-V24 WeakPolarHBondContact CA-O 3.3Å; F7-V24 HydrophobicContact CB-CG2 3.74Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.43Å; F7-V24 PolarHBondContact N-O 3.43Å; F7-V24 PolarHBondContact O-N 3.29Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.41Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.05Å
25G98.8Very high96.6Very high0 Ų049.7 Ų49.70%027%0.269CS..EExtended strand (participates in β ladder)trans-123.5140.8176.900000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; G25-Q31 WeakPolarHBondContact O-CA 3.36Å; G25-Q31 WeakPolarHBondContact O-CG 2.99Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.06Å; G25-V33 PolarHBondContact N-O 3.35Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.24Å
26Y98.8Very high97.1Very high68 Ų6846.4 Ų46.427%0.26723%0.23SC..EExtended strand (participates in β ladder)trans-125.2138.6177.9-72.9-100.3000110M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; R5-Y26 PolarHBondContact N-O 3.32Å; R5-Y26 PolarHBondContact O-N 3.41Å; F7-Y26 AromaticContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CD2-CE2 4.34Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.44Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.37Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.28Å; Y26-Q31 HydrophobicContact CE2-CG 4.05Å
27V98.4Very high97.5Very high0 Ų037.3 Ų37.30%020%0.199CC..EExtended strand (participates in β ladder)trans-109.6119.6159.3174.10000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.49Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; V27-D29 PolarHBondContact O-N 3.28Å; V27-T30 PolarHBondContact N-O 2.85Å; V27-T30 PolarHBondContact O-N 3.22Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-F32 HydrophobicContact CG2-CG 4.46Å; V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.47Å; V27-L167 HydrophobicContact CG1-CD1 3.72Å; V27-L167 HydrophobicContact CG2-CD1 4.35Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; V27-L171 HydrophobicContact CG1-CD2 3.98Å; V27-L171 HydrophobicContact CG1-CG 4.44Å; V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å
28D96.5Very high97.8Very high35 Ų3537.8 Ų37.819%0.18719%0.188CC..THydrogen-bonded Turntrans48.2-124.3-163.5-57.7-38.4000110H2 S3H2-D28 VanDerWaalsContact CA-OD1 3.22Å; H2-D28 WeakPolarHBondContact CA-OD1 3.05Å; H2-D28 IonicContact CE1-OD2 3.37Å; H2-D28 IonicContact CG-OD2 3.57Å; H2-D28 IonicContact ND1-OD1 3.71Å; H2-D28 IonicContact ND1-OD2 2.96Å; H2-D28 PolarHBondContact ND1-OD2 2.77Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.49Å; S3-D28 PolarHBondContact OG-OD1 3.24Å
29D95.1Very high97.9Very high157 Ų15735.8 Ų35.884%0.8419%0.186SC*.THydrogen-bonded Turntrans-94.16.2179.3-61.1-53.1000113.4V27V27-D29 PolarHBondContact O-N 3.28Å
30T97.2Very high97.9Very high59 Ų5940.3 Ų40.336%0.36223%0.225SC..EExtended strand (participates in β ladder)trans-99.8116.5-177.2-56.30000111.1Y26 V27 F32 A48 L178Y26-T30 VanDerWaalsContact CA-O 3.31Å; Y26-T30 WeakPolarHBondContact CA-O 3.37Å; V27-T30 PolarHBondContact N-O 2.85Å; V27-T30 PolarHBondContact O-N 3.22Å; T30-F32 PolarHBondContact O-N 3.16Å; T30-A48 HydrophobicContact CG2-CB 4.37Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å
31Q98.3Very high97.8Very high54 Ų5440 Ų4025%0.25224%0.236SC..EExtended strand (participates in β ladder)trans-67.3124.7171.6-167.6-179.3-2.400110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.36Å; G25-Q31 WeakPolarHBondContact O-CG 2.99Å; Y26-Q31 HydrophobicContact CD1-CB 3.97Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.5Å; Y26-Q31 HydrophobicContact CE1-CG 4.19Å; Y26-Q31 HydrophobicContact CE2-CB 4.28Å; Y26-Q31 HydrophobicContact CE2-CG 4.05Å; Q31-V33 PolarHBondContact NE2-O 3.47Å; Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.24Å; Q31-R47 CarbonylContact O-C 3.47Å; Q31-R47 WeakPolarHBondContact O-CB 3.31Å
32F98.4Very high97.7Very high0 Ų041.8 Ų41.80%025%0.247CC..EExtended strand (participates in β ladder)trans-114.8-24.2-178.576.9-81.4000113.9M4 Y6 G25 V27 T30 P46 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.48Å; M4-F32 HydrophobicContact SD-CZ 4.44Å; Y6-F32 HydrophobicContact CE1-CE1 4.48Å; Y6-F32 AromaticContact CE1-CZ 3.94Å; Y6-F32 HydrophobicContact CE1-CZ 3.94Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.25Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.06Å; V27-F32 HydrophobicContact CG2-CD1 3.89Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-F32 HydrophobicContact CG2-CG 4.46Å; T30-F32 PolarHBondContact O-N 3.16Å; F32-P46 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.47Å; F32-A48 HydrophobicContact CB-CB 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.27Å; F32-W50 AromaticContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.36Å; F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.87Å; F32-I51 HydrophobicContact CD2-CG1 3.92Å; F32-I51 HydrophobicContact CE2-CD1 4.21Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.2Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 AromaticContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 3.99Å; F32-Y170 AromaticContact CE2-CE2 3.52Å; F32-Y170 HydrophobicContact CE2-CE2 3.52Å; F32-Y170 AromaticContact CE2-CZ 3.88Å; F32-Y170 HydrophobicContact CZ-CD2 4.04Å; F32-Y170 AromaticContact CZ-CE2 3.63Å; F32-Y170 HydrophobicContact CZ-CE2 3.63Å
33V98.6Very high97.7Very high1 Ų148.4 Ų48.41%0.00627%0.271CS..EExtended strand (participates in β ladder)trans-139.4155.3177.8-72.60000113.2Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.02Å; V24-V33 WeakPolarHBondContact CA-O 3.41Å; G25-V33 PolarHBondContact N-O 3.35Å; G25-V33 VanDerWaalsContact N-O 3.1Å; G25-V33 PolarHBondContact O-N 3.24Å; Q31-V33 PolarHBondContact NE2-O 3.47Å; V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-SD 4.2Å; V33-A45 WeakPolarHBondContact CA-O 3.2Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.8Very high97.7Very high65 Ų6548.8 Ų48.825%0.24527%0.272CS..EExtended strand (participates in β ladder)trans-149.2137.6172.3-178.4175.3174.686.56.1111.9A23 V24 D36 A45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.26Å; V24-R34 HydrophobicContact CG1-CB 4.36Å; V24-R34 HydrophobicContact CG1-CG 4.05Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 2.9Å; R34-A45 PolarHBondContact N-O 2.97Å; R34-A45 PolarHBondContact O-N 2.89Å; R34-R47 HydrophobicContact CB-CG 3.89Å
35F98.8Very high97.7Very high2 Ų248.9 Ų48.91%0.00928%0.276CS..EExtended strand (participates in β ladder)trans-120.6144.9164.2177.4-88000110F21 I22 A23 P42 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CD1-CE1 3.92Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; I22-F35 WeakPolarHBondContact CA-O 3.22Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.37Å; A23-F35 VanDerWaalsContact N-O 3.08Å; A23-F35 PolarHBondContact O-N 2.86Å; F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; F35-M44 HydrophobicContact CB-CE 4.11Å; F35-M44 HydrophobicContact CB-SD 3.92Å; F35-S66 VanDerWaalsContact CD2-CB 3.45Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; F35-K67 HydrophobicContact CE2-CG 4.38Å; F35-K67 HydrophobicContact CZ-CG 4.29Å
36D98.6Very high97.6Very high22 Ų2250.9 Ų50.912%0.11829%0.289CS..EExtended strand (participates in β ladder)trans-140.2118.7174.8-157.9-36.6000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.74Å; R20-D36 IonicContact CZ-OD2 3.47Å; R20-D36 IonicContact NE-OD1 3.42Å; R20-D36 PolarHBondContact NE-OD1 2.74Å; R20-D36 IonicContact NE-OD2 3.64Å; R20-D36 IonicContact NH2-OD1 2.65Å; R20-D36 PolarHBondContact NH2-OD1 3.48Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; R34-D36 IonicContact CZ-OD2 2.75Å; R34-D36 IonicContact NH2-OD2 3.72Å; R34-D36 PolarHBondContact NH2-OD2 2.9Å; D36-D38 PolarHBondContact O-N 3.03Å; D36-D38 PolarHBondContact OD1-N 3.35Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.12Å
37S98.1Very high97.6Very high24 Ų2454 Ų5417%0.16830%0.3CS..THydrogen-bonded Turntrans-66.7-19.5-177.469.90000113.4F21F21-S37 PolarHBondContact N-OG 3Å; F21-S37 PolarHBondContact O-N 3.06Å; F21-S37 PolarHBondContact O-OG 2.79Å
38D96.8Very high97.5Very high70 Ų7054.2 Ų54.237%0.37430%0.302SS..THydrogen-bonded Turntrans-89.1-4.2179.8-79.13.8000113.2R13 R20 D36R13-D38 IonicContact CZ-OD1 3.7Å; R13-D38 IonicContact CZ-OD2 2.79Å; R13-D38 VanDerWaalsContact NH1-CG 3.32Å; R13-D38 IonicContact NH1-OD1 3.83Å; R13-D38 PolarHBondContact NH1-OD1 2.9Å; R13-D38 IonicContact NH1-OD2 2.67Å; R13-D38 PolarHBondContact NH1-OD2 3.23Å; R13-D38 IonicContact NH2-OD1 2.81Å; R13-D38 PolarHBondContact NH2-OD1 3.39Å; R13-D38 IonicContact NH2-OD2 3.21Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 HydrophobicContact CG-CB 4.4Å; R20-D38 WeakPolarHBondContact CG-OD2 3.46Å; R20-D38 IonicContact NE-OD2 3.62Å; D36-D38 PolarHBondContact O-N 3.03Å; D36-D38 PolarHBondContact OD1-N 3.35Å
39A96.7Very high97.5Very high44 Ų4457.6 Ų57.636%0.36433%0.325SS..SBendtrans-62.3147.8175.300000110.6D36 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 3.12Å; A39-S41 PolarHBondContact O-N 2.91Å; A39-S41 VanDerWaalsContact O-N 3.12Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å
40A95.8Very high97.5Very high117 Ų11750.9 Ų50.997%0.96729%0.289SS*.SBendtrans-57.9-29.8177.700000113
41S95.6Very high97.5Very high75 Ų7548.1 Ų48.152%0.52427%0.271SS..SBendtrans-132.888.9171.1-175.40000108.4A39 R43A39-S41 PolarHBondContact O-N 2.91Å; A39-S41 VanDerWaalsContact O-N 3.12Å; S41-R43 PolarHBondContact O-N 3.28Å; S41-R43 VanDerWaalsContact O-N 3.12Å
42P97Very high97.4Very high40 Ų4051.5 Ų51.526%0.2629%0.287SS..  trans-65.3111.9-177-2233.9000111.4F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; A39-P42 WeakPolarHBondContact O-CD 3.35Å; A39-P42 VanDerWaalsContact O-CG 3.23Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å; P42-K67 WeakPolarHBondContact O-CE 3.21Å
43R98.2Very high97.3Very high163 Ų16357.3 Ų57.362%0.61531%0.314SS*.  trans-146154.4175.359.9-180142.8174.9-3.1110.6S41 A45 T63S41-R43 PolarHBondContact O-N 3.28Å; S41-R43 VanDerWaalsContact O-N 3.12Å; R43-A45 PolarHBondContact O-N 2.77Å; R43-T63 HydrophobicContact CB-CG2 4.1Å
44M98.5Very high97.2Very high8 Ų857.8 Ų57.84%0.03932%0.316CS..  trans-65.7130.6169-170.662.382.200107.9V33 F35 W59 E62 T63 S66V33-M44 HydrophobicContact CB-CG 4.18Å; V33-M44 HydrophobicContact CB-SD 3.72Å; V33-M44 HydrophobicContact CG1-CG 4.24Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-SD 4.2Å; F35-M44 HydrophobicContact CB-CE 4.11Å; F35-M44 HydrophobicContact CB-SD 3.92Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; M44-E62 HydrophobicContact CB-CB 3.93Å; M44-E62 HydrophobicContact CE-CB 4.33Å; M44-E62 HydrophobicContact CG-CB 3.93Å; M44-T63 PolarHBondContact N-OG1 2.91Å; M44-S66 WeakPolarHBondContact CE-OG 3.34Å
45A98.1Very high97.1Very high23 Ų2356.3 Ų56.319%0.1932%0.322CS..EExtended strand (participates in β ladder)trans-125.4142.7-176.300000111.1V33 R34 R43V33-A45 WeakPolarHBondContact CA-O 3.2Å; R34-A45 PolarHBondContact N-O 2.97Å; R34-A45 PolarHBondContact O-N 2.89Å; R43-A45 PolarHBondContact O-N 2.77Å
46P98.2Very high97.1Very high42 Ų4260.9 Ų60.927%0.27335%0.352SS..EExtended strand (participates in β ladder)trans-66.1150175.128.7-35.1000111.5F32 I51 E52 W59F32-P46 CarbonylContact O-C 3.59Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.4Å
47R98.1Very high97Very high132 Ų13267.8 Ų67.850%0.49838%0.383SS..SBendtrans-130-1.6174.3-61.9-64.7170.3-137-2113.6Q31 F32 R34Q31-R47 HydrophobicContact CB-CB 4.46Å; Q31-R47 HydrophobicContact CG-CB 4.09Å; Q31-R47 HydrophobicContact CG-CG 4.24Å; Q31-R47 CarbonylContact O-C 3.47Å; Q31-R47 WeakPolarHBondContact O-CB 3.31Å; F32-R47 PolarHBondContact O-N 3.47Å; R34-R47 HydrophobicContact CB-CG 3.89Å
48A96.5Very high97Very high6 Ų667.4 Ų67.45%0.0538%0.378CS..SBendtrans-137.4145.5171.400000110T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.37Å; F32-A48 HydrophobicContact CB-CB 4.38Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.15Å; A48-W50 PolarHBondContact O-N 2.84Å; A48-I51 WeakPolarHBondContact O-CG2 3.41Å; A48-I51 PolarHBondContact O-N 2.89Å
49P96.2Very high97.1Very high105 Ų10565.9 Ų65.968%0.68237%0.367SS*.G310 helixtrans-59.6-36.9-176.9-26.535.1000113.7I51 E52P49-I51 PolarHBondContact O-N 3.31Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.07Å
50W95.8Very high97.2Very high17 Ų1769.2 Ų69.26%0.06438%0.379CS..G310 helixtrans-68.2-17.5-176.156.5-106.1000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.31Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.47Å; F32-W50 HydrophobicContact CB-CH2 3.2Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 4.12Å; F32-W50 HydrophobicContact CD1-CH2 4.27Å; F32-W50 AromaticContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CH2 3.8Å; F32-W50 HydrophobicContact CD2-CZ3 4.2Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.36Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.27Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.15Å; A48-W50 PolarHBondContact O-N 2.84Å; W50-Q53 VanDerWaalsContact O-CG 3.3Å; W50-Q53 WeakPolarHBondContact O-CG 3.18Å; W50-Y170 HydrophobicContact CH2-CG 4.3Å; W50-Y170 HydrophobicContact CZ3-CD1 4.01Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; W50-N173 HydrophobicContact CE3-CB 4.2Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CH2-CD1 4.46Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å
51I97.4Very high97.3Very high0 Ų070.2 Ų70.20%036%0.358CS..G310 helixtrans-84.6-18.8174.7-166.770.5000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.38Å; F32-I51 HydrophobicContact CD2-CD1 3.87Å; F32-I51 HydrophobicContact CD2-CG1 3.92Å; F32-I51 HydrophobicContact CE2-CD1 4.21Å; F32-I51 VanDerWaalsContact O-CG2 3.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.2Å; V33-I51 HydrophobicContact CG1-CG1 4.31Å; P46-I51 HydrophobicContact CB-CG2 3.54Å; A48-I51 WeakPolarHBondContact O-CG2 3.41Å; A48-I51 PolarHBondContact O-N 2.89Å; P49-I51 PolarHBondContact O-N 3.31Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 2.96Å; I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.35Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å
52E96.1Very high97.4Very high126 Ų12667.4 Ų67.459%0.58934%0.336SS*.THydrogen-bonded Turntrans-64.8-19-177.7-61.4-175.7-176.300113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.91Å; P49-E52 WeakPolarHBondContact O-CB 3.31Å; P49-E52 PolarHBondContact O-N 3.1Å; P49-E52 VanDerWaalsContact O-N 3.07Å; E52-E54 PolarHBondContact O-N 3.48Å
53Q95.2Very high97.5Very high121 Ų12166.2 Ų66.257%0.56533%0.328SS*.THydrogen-bonded Turntrans-71.4-13.5174.573.4-170.24200113.9W50 I51 N173W50-Q53 VanDerWaalsContact O-CG 3.3Å; W50-Q53 WeakPolarHBondContact O-CG 3.18Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.4Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å
54E97.3Very high97.5Very high11 Ų1163.6 Ų63.65%0.05132%0.323CS..SBendtrans-64.9138.2173.9-69.3-61.9158.400111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.26Å; I51-E54 WeakPolarHBondContact O-CB 3.41Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 2.96Å; E52-E54 PolarHBondContact O-N 3.48Å; E54-Y58 HydrophobicContact CB-CD1 3.45Å; E54-Y58 VanDerWaalsContact CB-CD1 3.45Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.92Å; E54-Y58 HydrophobicContact CG-CE1 4.13Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 HydrophobicContact CB-CZ2 4.43Å; E54-W59 PolarHBondContact O-NE1 3.34Å; E54-R169 IonicContact OE1-CZ 2.83Å; E54-R169 IonicContact OE1-NE 3.82Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 3.69Å; E54-R169 PolarHBondContact OE1-NH2 3.18Å; E54-R169 IonicContact OE2-CZ 2.74Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 IonicContact OE2-NH2 3.24Å; E54-R169 PolarHBondContact OE2-NH2 3.4Å; E54-N173 PolarHBondContact OE1-ND2 3.06Å
55G97.1Very high97.5Very high35 Ų3566.1 Ų66.136%0.36134%0.336SS..  trans-71.6167.9-175.200000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.07Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.41Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.03Å
56P97.4Very high97.5Very high97 Ų9765 Ų6563%0.6333%0.327SS*.Hα-helixtrans-57.3-35.5-178.722.5-33.3000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.88Å; P56-W59 PolarHBondContact O-N 2.89Å; P56-W59 VanDerWaalsContact O-N 3.15Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.79Å
57E98Very high97.5Very high168 Ų16867.6 Ų67.679%0.78533%0.334SS*.Hα-helixtrans-59.9-36.6178.4-64.3175178.300112.9G55 R61G55-E57 PolarHBondContact O-N 3.07Å; E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 2.69Å
58Y97.8Very high97.5Very high15 Ų1564.8 Ų64.86%0.05933%0.331CS..Hα-helixtrans-64.2-50.7174.5168.4-98.4000110.4I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.29Å; E54-Y58 HydrophobicContact CB-CD1 3.45Å; E54-Y58 VanDerWaalsContact CB-CD1 3.45Å; E54-Y58 HydrophobicContact CB-CE1 4.07Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 3.92Å; E54-Y58 HydrophobicContact CG-CE1 4.13Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.3Å; G55-Y58 PolarHBondContact O-N 3.41Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.88Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 2.82Å; Y58-E62 HydrophobicContact CD2-CG 4.04Å; Y58-E62 HydrophobicContact CE1-CG 4.13Å; Y58-E62 HydrophobicContact CE2-CG 3.6Å; Y58-E62 HydrophobicContact CG-CG 4.47Å; Y58-E62 WeakPolarHBondContact O-CG 3.11Å; Y58-E62 PolarHBondContact O-N 3.37Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.28Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 AromaticContact CE2-CH2 4Å; Y58-W166 HydrophobicContact CE2-CH2 4Å; Y58-W166 HydrophobicContact CE2-CZ3 4.02Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å
59W98.4Very high97.6Very high39 Ų3965.7 Ų65.715%0.14834%0.336CS..Hα-helixtrans-64-38.7-178.1-64.9112.9000113V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.16Å; M44-W59 HydrophobicContact CG-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 4.04Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.4Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 4.05Å; I51-W59 HydrophobicContact CG2-CZ2 4.42Å; I51-W59 WeakPolarHBondContact O-CZ2 3.35Å; E54-W59 HydrophobicContact CB-CZ2 4.43Å; E54-W59 PolarHBondContact O-NE1 3.34Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.03Å; P56-W59 PolarHBondContact O-N 2.89Å; P56-W59 VanDerWaalsContact O-N 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.3Å; W59-T63 PolarHBondContact O-OG1 3.44Å
60D98.4Very high97.7Very high113 Ų11361.5 Ų61.560%0.60431%0.308SS*.Hα-helixtrans-65.9-44.9176.2-74.6-20.5000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 2.79Å; Y58-D60 VanDerWaalsContact C-N 3.35Å; Y58-D60 PolarHBondContact O-N 3.08Å; D60-T63 PolarHBondContact O-N 3.23Å; D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 2.88Å
61R98.1Very high97.8Very high138 Ų13864.8 Ų64.852%0.52132%0.324SS..Hα-helixtrans-61.4-51.4176.5-179.2-179.9175.8177.1-0.8111.8E57 Y58 T63 Q64 I65E57-R61 VanDerWaalsContact O-CB 3.26Å; E57-R61 WeakPolarHBondContact O-CB 3.47Å; E57-R61 PolarHBondContact O-N 2.69Å; Y58-R61 PolarHBondContact O-N 2.82Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.21Å; R61-Q64 PolarHBondContact O-N 2.93Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.23Å; R61-I65 PolarHBondContact O-N 2.67Å
62E98.3Very high97.8Very high17 Ų1767.9 Ų67.98%0.07934%0.343CS..Hα-helixtrans-64.4-35.4-179.3-70.2-54.4123.600112.3M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.93Å; M44-E62 HydrophobicContact CE-CB 4.33Å; M44-E62 HydrophobicContact CG-CB 3.93Å; Y58-E62 HydrophobicContact CD2-CG 4.04Å; Y58-E62 HydrophobicContact CE1-CG 4.13Å; Y58-E62 HydrophobicContact CE2-CG 3.6Å; Y58-E62 HydrophobicContact CG-CG 4.47Å; Y58-E62 WeakPolarHBondContact O-CG 3.11Å; Y58-E62 PolarHBondContact O-N 3.37Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 2.96Å; E62-S66 PolarHBondContact O-OG 3.1Å
63T98.6Very high97.9Very high14 Ų1462.6 Ų62.69%0.08632%0.318CS..Hα-helixtrans-63-45.8172.2-66.50000111.2R43 M44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.1Å; M44-T63 PolarHBondContact N-OG1 2.91Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.3Å; W59-T63 PolarHBondContact O-OG1 3.44Å; D60-T63 PolarHBondContact O-N 3.23Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.21Å; T63-S66 PolarHBondContact O-N 3.12Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.17Å; T63-K67 PolarHBondContact O-N 3.2Å
64Q98.5Very high98Very high109 Ų10959.1 Ų59.151%0.50930%0.299SS..Hα-helixtrans-66.3-41.6-179.7-172.458.423.800111.7D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.39Å; D60-Q64 PolarHBondContact O-N 2.88Å; R61-Q64 PolarHBondContact O-N 2.93Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.12Å; Q64-K67 PolarHBondContact O-N 3.47Å; Q64-T68 PolarHBondContact O-N 2.82Å; Q64-T68 PolarHBondContact O-OG1 2.98Å
65I97.9Very high98Very high60 Ų6064.1 Ų64.131%0.30832%0.323SS..Hα-helixtrans-57.2-46.5173.2-70.2167.2000110.4R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.23Å; R61-I65 PolarHBondContact O-N 2.67Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.83Å; I65-T68 PolarHBondContact O-N 3.35Å; I65-N69 WeakPolarHBondContact O-CB 3.27Å; I65-N69 PolarHBondContact O-N 2.79Å; I65-N69 PolarHBondContact O-ND2 3.06Å
66S98.4Very high98.1Very high0 Ų064.4 Ų64.40%032%0.319CS..Hα-helixtrans-64.4-36.8179.1-61.30000113.1F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CD2-CB 3.45Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; M44-S66 WeakPolarHBondContact CE-OG 3.34Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 2.96Å; E62-S66 PolarHBondContact O-OG 3.1Å; T63-S66 PolarHBondContact O-N 3.12Å; Q64-S66 VanDerWaalsContact C-N 3.31Å; Q64-S66 PolarHBondContact O-N 3.12Å; S66-N69 PolarHBondContact O-N 3.2Å; S66-T70 PolarHBondContact O-N 2.97Å; S66-T70 PolarHBondContact O-OG1 3.04Å
67K98.1Very high98.1Very high96 Ų9660.1 Ų60.142%0.41729%0.291SS..Hα-helixtrans-67-42.8174.4-74.8176.2178.3175.20112F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.38Å; F35-K67 HydrophobicContact CZ-CG 4.29Å; P42-K67 WeakPolarHBondContact O-CE 3.21Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.17Å; T63-K67 PolarHBondContact O-N 3.2Å; Q64-K67 PolarHBondContact O-N 3.47Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.83Å; K67-T70 WeakPolarHBondContact O-CB 3.5Å; K67-T70 PolarHBondContact O-N 3.36Å; K67-Q71 PolarHBondContact O-N 2.57Å
68T98.3Very high98Very high73 Ų7358.5 Ų58.545%0.44828%0.278SS..Hα-helixtrans-61-48.2173.8-610000110.6Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.82Å; Q64-T68 PolarHBondContact O-OG1 2.98Å; I65-T68 PolarHBondContact O-N 3.35Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.09Å; T68-Q71 WeakPolarHBondContact O-CB 3.35Å; T68-Q71 PolarHBondContact O-N 2.04Å; T68-T72 PolarHBondContact O-N 3.04Å; T68-T72 PolarHBondContact O-OG1 2.69Å
69N98.1Very high98Very high26 Ų2661.7 Ų61.714%0.13930%0.296CS..Hα-helixtrans-58.8-37.5176.6-79.3-40.5000112.2Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.43Å; Y8-N69 PolarHBondContact OH-ND2 2.83Å; F21-N69 HydrophobicContact CE1-CB 4.04Å; F21-N69 HydrophobicContact CE2-CB 4.29Å; F21-N69 HydrophobicContact CZ-CB 3.69Å; I65-N69 WeakPolarHBondContact O-CB 3.27Å; I65-N69 PolarHBondContact O-N 2.79Å; I65-N69 PolarHBondContact O-ND2 3.06Å; S66-N69 PolarHBondContact O-N 3.2Å; N69-Q71 PolarHBondContact O-N 3.1Å; N69-T72 PolarHBondContact O-N 3.18Å; N69-T72 VanDerWaalsContact O-N 3.17Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3.35Å; N69-Y73 PolarHBondContact O-N 2.82Å
70T98.2Very high98Very high16 Ų1660.3 Ų60.310%0.09829%0.291CS..Hα-helixtrans-55.5-38174.6-59.20000112.1F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.99Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.06Å; S66-T70 PolarHBondContact O-N 2.97Å; S66-T70 PolarHBondContact O-OG1 3.04Å; K67-T70 WeakPolarHBondContact O-CB 3.5Å; K67-T70 PolarHBondContact O-N 3.36Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.09Å; T70-R74 WeakPolarHBondContact O-CB 3.26Å; T70-R74 PolarHBondContact O-N 2.85Å
71Q97.8Very high97.9Very high86 Ų8658.1 Ų58.140%0.40228%0.275SS..Hα-helixtrans-74.2-45.9175.5-58.6-52.8-47.700111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.57Å; T68-Q71 WeakPolarHBondContact O-CB 3.35Å; T68-Q71 PolarHBondContact O-N 2.04Å; N69-Q71 PolarHBondContact O-N 3.1Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.79Å; Q71-R74 WeakPolarHBondContact O-CB 3.21Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; Q71-E75 PolarHBondContact O-N 2.94Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T97.8Very high97.9Very high65 Ų6553.5 Ų53.540%0.39927%0.269SS..Hα-helixtrans-55.7-47.3177.6-55.90000111.6T68 N69 R74 E75 S76T68-T72 PolarHBondContact O-N 3.04Å; T68-T72 PolarHBondContact O-OG1 2.69Å; N69-T72 PolarHBondContact O-N 3.18Å; N69-T72 VanDerWaalsContact O-N 3.17Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.83Å; T72-E75 PolarHBondContact O-N 2.81Å; T72-E75 VanDerWaalsContact O-N 3.17Å; T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 2.86Å
73Y97.9Very high97.9Very high15 Ų1555.5 Ų55.56%0.05928%0.277CS..Hα-helixtrans-69.8-28.6-179.3-84.7-95.4000113.5Y8 A10 F21 N69 Q71 E75 S76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.79Å; Y8-Y73 HydrophobicContact CD2-CE2 3.79Å; Y8-Y73 AromaticContact CD2-CZ 3.97Å; A10-Y73 HydrophobicContact CB-CD1 3.6Å; A10-Y73 HydrophobicContact CB-CG 3.91Å; F21-Y73 HydrophobicContact CD2-CD2 4.08Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.45Å; F21-Y73 AromaticContact CE2-CD2 3.52Å; F21-Y73 HydrophobicContact CE2-CD2 3.52Å; F21-Y73 AromaticContact CE2-CE2 3.8Å; F21-Y73 HydrophobicContact CE2-CE2 3.8Å; F21-Y73 AromaticContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CE2-CG 3.87Å; F21-Y73 HydrophobicContact CZ-CD2 4.38Å; F21-Y73 HydrophobicContact CZ-CE2 4.45Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 HydrophobicContact CB-CE2 4.49Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3.35Å; N69-Y73 PolarHBondContact O-N 2.82Å; Q71-Y73 VanDerWaalsContact C-N 3.33Å; Q71-Y73 PolarHBondContact O-N 2.79Å; Y73-E75 VanDerWaalsContact C-N 3.32Å; Y73-S76 PolarHBondContact O-N 3.41Å; Y73-L77 WeakPolarHBondContact O-CB 3.04Å; Y73-L77 WeakPolarHBondContact O-CG 3.01Å; Y73-L77 PolarHBondContact O-N 2.65Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CD1 4.5Å; Y73-I94 HydrophobicContact CD1-CG2 3.97Å; Y73-I94 HydrophobicContact CE1-CB 4.33Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; Y73-R96 WeakPolarHBondContact OH-CB 3.4Å; Y73-R96 WeakPolarHBondContact OH-CD 3.16Å
74R97.6Very high97.8Very high49 Ų4958 Ų5819%0.18529%0.285CS..Hα-helixtrans-62.4-42.4171.1176.8-167-58-172.3-15111E18 P19 T70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 3.5Å; E18-R74 IonicContact OE1-NH1 3.6Å; E18-R74 WeakPolarHBondContact OE2-CD 3.5Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 2.72Å; E18-R74 PolarHBondContact OE2-NE 2.75Å; E18-R74 IonicContact OE2-NH1 3.19Å; E18-R74 IonicContact OE2-NH2 2.79Å; E18-R74 PolarHBondContact OE2-NH2 2.9Å; P19-R74 HydrophobicContact CG-CB 4.36Å; P19-R74 HydrophobicContact CG-CG 4.14Å; T70-R74 WeakPolarHBondContact O-CB 3.26Å; T70-R74 PolarHBondContact O-N 2.85Å; Q71-R74 WeakPolarHBondContact O-CB 3.21Å; Q71-R74 PolarHBondContact O-N 2.83Å; Q71-R74 VanDerWaalsContact O-N 3.15Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 2.83Å; R74-R78 WeakPolarHBondContact O-CG 3.15Å; R74-R78 PolarHBondContact O-N 3.24Å
75E97.5Very high97.8Very high115 Ų11560.1 Ų60.154%0.53730%0.3SS..Hα-helixtrans-69.3-43.2175.3-66.7-179.9177.400111.5Q71 T72 Y73 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.94Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 2.81Å; T72-E75 VanDerWaalsContact O-N 3.17Å; Y73-E75 VanDerWaalsContact C-N 3.32Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.74Å; E75-R78 WeakPolarHBondContact O-CB 3.45Å; E75-R78 PolarHBondContact O-N 2.76Å; E75-N79 PolarHBondContact O-N 2.79Å
76S97.8Very high97.7Very high41 Ų4160 Ų6029%0.28730%0.298SS..Hα-helixtrans-57.7-42.4175.3-63.30000112.2T72 Y73 R78 N79 L80T72-S76 PolarHBondContact O-N 2.91Å; T72-S76 PolarHBondContact O-OG 2.86Å; Y73-S76 PolarHBondContact O-N 3.41Å; S76-R78 VanDerWaalsContact C-N 3.28Å; S76-R78 PolarHBondContact O-N 3Å; S76-N79 PolarHBondContact O-N 2.85Å; S76-L80 WeakPolarHBondContact O-CB 3.06Å; S76-L80 WeakPolarHBondContact O-CG 3.41Å; S76-L80 PolarHBondContact O-N 2.85Å
77L98.1Very high97.6Very high8 Ų863.6 Ų63.64%0.04232%0.323CS..Hα-helixtrans-59.6-37.9174.8-80.6165.9000112.3A10 P19 Y73 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.02Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; Y73-L77 WeakPolarHBondContact O-CB 3.04Å; Y73-L77 WeakPolarHBondContact O-CG 3.01Å; Y73-L77 PolarHBondContact O-N 2.65Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.74Å; L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 2.88Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; L77-I94 HydrophobicContact CB-CD1 4.33Å; L77-I94 HydrophobicContact CD2-CD1 3.84Å; L77-I94 HydrophobicContact CD2-CG1 3.69Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L77-Y117 HydrophobicContact CD2-CE2 4.41Å
78R96.5Very high97.2Very high134 Ų13467 Ų6751%0.50634%0.338SS..Hα-helixtrans-69.9-42.3176.8-67.7171.5-176171.81.4111.4R74 E75 S76 G82R74-R78 WeakPolarHBondContact O-CG 3.15Å; R74-R78 PolarHBondContact O-N 3.24Å; E75-R78 WeakPolarHBondContact O-CB 3.45Å; E75-R78 PolarHBondContact O-N 2.76Å; S76-R78 VanDerWaalsContact C-N 3.28Å; S76-R78 PolarHBondContact O-N 3Å; R78-G82 PolarHBondContact O-N 3.4Å
79N97.4Very high96.9Very high82 Ų8267.6 Ų67.644%0.43935%0.35SS..Hα-helixtrans-65.4-50.4179.8-71.7-21.7000111.6E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.79Å; S76-N79 PolarHBondContact O-N 2.85Å; N79-R81 PolarHBondContact O-N 2.89Å; N79-G82 CarbonylContact O-C 3.57Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 3.45Å; N79-Y83 WeakPolarHBondContact O-CD1 3.38Å; N79-Y83 PolarHBondContact O-N 3Å
80L97.9Very high96.7Very high10 Ų1067.4 Ų67.45%0.05235%0.354CS..Hα-helixtrans-61-46-179.9-68.7179.5000111.5S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.06Å; S76-L80 WeakPolarHBondContact O-CG 3.41Å; S76-L80 PolarHBondContact O-N 2.85Å; L80-G82 PolarHBondContact O-N 3.38Å; L80-G82 VanDerWaalsContact O-N 3.15Å; L80-Y83 HydrophobicContact CD2-CD2 4.25Å; L80-Y83 PolarHBondContact O-N 2.91Å; L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 3.28Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.61Å; L80-I94 HydrophobicContact CG-CD1 4.44Å; L80-Y117 HydrophobicContact CB-CD1 4.36Å; L80-Y117 HydrophobicContact CB-CD2 4.29Å; L80-Y117 HydrophobicContact CB-CE1 3.98Å; L80-Y117 HydrophobicContact CB-CE2 3.92Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.41Å; L80-Y117 HydrophobicContact CD1-CD2 3.5Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.8Å; L80-Y122 HydrophobicContact CD2-CD2 4.34Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å
81R97.3Very high96.6Very high67 Ų6770.5 Ų70.525%0.25338%0.377SS..Hα-helixtrans-53.9-38.8174-170.8-169.164.6-172.5-3.4111.9L77 N79 N85 Q86L77-R81 WeakPolarHBondContact O-CB 3.39Å; L77-R81 PolarHBondContact O-N 2.88Å; N79-R81 PolarHBondContact O-N 2.89Å; R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.16Å; R81-Q86 HydrophobicContact CG-CB 3.69Å; R81-Q86 WeakPolarHBondContact CG-O 3.34Å; R81-Q86 PolarHBondContact O-N 3.15Å
82G97.4Very high96.6Very high40 Ų4067 Ų6741%0.41236%0.36SS..Hα-helixtrans-66.6-46.8174.500000113R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.4Å; N79-G82 CarbonylContact O-C 3.57Å; N79-G82 WeakPolarHBondContact O-CA 3.27Å; N79-G82 PolarHBondContact O-N 3.45Å; L80-G82 PolarHBondContact O-N 3.38Å; L80-G82 VanDerWaalsContact O-N 3.15Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.42Å; G82-N85 PolarHBondContact O-N 2.89Å; G82-N85 PolarHBondContact O-OD1 2.95Å
83Y98Very high96.6Very high59 Ų5966.9 Ų66.923%0.23136%0.357CS..Hα-helixtrans-60.7-36.1179-63.3-11.2000112.4N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.38Å; N79-Y83 PolarHBondContact O-N 3Å; L80-Y83 HydrophobicContact CD2-CD2 4.25Å; L80-Y83 PolarHBondContact O-N 2.91Å; Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.44Å; Y83-I141 HydrophobicContact CD2-CD1 4.39Å; Y83-I141 HydrophobicContact CD2-CG2 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.24Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; Y83-K145 PolarHBondContact OH-NZ 3.22Å
84Y97.9Very high96.7Very high68 Ų6866.6 Ų66.627%0.26736%0.356SS..THydrogen-bonded Turntrans-90.24.1177.5-70-76.9000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.43Å; L80-Y84 PolarHBondContact O-N 3.28Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.42Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.73Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; Y84-A138 HydrophobicContact CD1-CB 4.12Å; Y84-A138 HydrophobicContact CD2-CB 4.31Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.8Å; Y84-A138 HydrophobicContact CG-CB 4.45Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å
85N97Very high96.7Very high152 Ų15268.3 Ų68.381%0.81337%0.366SS*.THydrogen-bonded Turntrans5136.7-177.6-63-53.5000113.9R81 G82R81-N85 PolarHBondContact O-N 3.06Å; R81-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-N 2.89Å; G82-N85 PolarHBondContact O-OD1 2.95Å
86Q97.1Very high96.8Very high58 Ų5865.3 Ų65.327%0.27135%0.35SS..  trans-84.5152.6-175.7-71.5166.5-31.800112.2R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.69Å; R81-Q86 WeakPolarHBondContact CG-O 3.34Å; R81-Q86 PolarHBondContact O-N 3.15Å; Y84-Q86 PolarHBondContact O-N 3.31Å; Q86-H92 PolarHBondContact NE2-CE1 2.79Å; Q86-H92 PolarHBondContact OE1-CE1 2.67Å; Q86-H92 PolarHBondContact OE1-ND1 3.21Å; Q86-Y117 PolarHBondContact OE1-OH 3.3Å; Q86-D118 PolarHBondContact NE2-OD2 3.49Å
87S95.3Very high96.8Very high76 Ų7664.8 Ų64.853%0.53134%0.343SS..  trans-68.2153-178.284.50000112.7A89 G90S87-A89 PolarHBondContact O-N 3.44Å; S87-A89 PolarHBondContact OG-N 3.06Å; S87-G90 PolarHBondContact O-N 3.43Å; S87-G90 PolarHBondContact OG-N 2.93Å
88K90.9Very high96.8Very high167 Ų16765.5 Ų65.573%0.72635%0.345SS*.THydrogen-bonded Turntrans-67.9-18.7176.3-59.8-168.8177.6173.30114
89A92.4Very high96.9Very high85 Ų8559.1 Ų59.170%0.70232%0.321SS*.THydrogen-bonded Turntrans-84.3-13-178.900000112.8P14 S87P14-A89 WeakPolarHBondContact CG-O 3.39Å; S87-A89 PolarHBondContact O-N 3.44Å; S87-A89 PolarHBondContact OG-N 3.06Å
90G92.9Very high97Very high22 Ų2255.2 Ų55.223%0.22730%0.3CS..  trans-72.4135.4178.200000112.7P14 S87 H92P14-G90 WeakPolarHBondContact CG-O 3.29Å; S87-G90 PolarHBondContact O-N 3.43Å; S87-G90 PolarHBondContact OG-N 2.93Å; G90-H92 PolarHBondContact O-CD2 2.84Å
91S96.1Very high97Very high81 Ų8155.8 Ų55.857%0.56630%0.304SS*.  trans-87.6136.1166.6-176.60000108.7S12S12-S91 PolarHBondContact O-OG 3.2Å; S12-S91 WeakPolarHBondContact OG-CA 3.28Å
92H98.1Very high97.1Very high13 Ų1352.7 Ų52.76%0.0629%0.292CS..  trans-137.2151.4-172-62.1-72.1000110.4M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.5Å; S12-H92 PolarHBondContact N-O 2.82Å; S12-H92 PolarHBondContact OG-N 2.8Å; S12-H92 PolarHBondContact OG-O 3.45Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; Q86-H92 PolarHBondContact NE2-CE1 2.79Å; Q86-H92 PolarHBondContact OE1-CE1 2.67Å; Q86-H92 PolarHBondContact OE1-ND1 3.21Å; G90-H92 PolarHBondContact O-CD2 2.84Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.21Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 2.81Å; H92-D118 WeakPolarHBondContact CA-OD1 3.49Å; H92-D118 WeakPolarHBondContact CB-OD1 3.09Å; H92-D118 IonicContact CE1-OD2 2.63Å; H92-D118 IonicContact CG-OD1 3.91Å; H92-D118 IonicContact CG-OD2 2.77Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 3.09Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å
93I98.3Very high97Very high63 Ų6351.2 Ų51.232%0.32328%0.277SS..EExtended strand (participates in β ladder)trans-128.6130.3-176.9-51.1-175.8000109.5T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.9Å; A10-I93 CarbonylContact O-C 3.51Å; A10-I93 VanDerWaalsContact O-CA 3.31Å; A10-I93 WeakPolarHBondContact O-CA 3.42Å; M11-I93 HydrophobicContact CG-CD1 4.13Å; M11-I93 HydrophobicContact CG-CG1 3.96Å; M11-I93 HydrophobicContact CG-CG2 4.01Å; I93-Q95 HydrophobicContact CG2-CG 3.98Å; I93-Y117 WeakPolarHBondContact O-CA 3.06Å; I93-Y117 VanDerWaalsContact O-CD2 3.25Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I93-D118 PolarHBondContact N-OD1 3.28Å; I93-D118 PolarHBondContact O-N 2.95Å
94I98.6Very high96.8Very high8 Ų854.8 Ų54.84%0.04131%0.307CS..EExtended strand (participates in β ladder)trans-107.2134.1164.7-57.5172.2000107.7T9 A10 Y73 L77 L80 A116 Y117T9-I94 CarbonylContact C-O 3.59Å; T9-I94 WeakPolarHBondContact CA-O 3.43Å; A10-I94 PolarHBondContact N-O 3.03Å; A10-I94 PolarHBondContact O-N 2.84Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CD1 4.5Å; Y73-I94 HydrophobicContact CD1-CG2 3.97Å; Y73-I94 HydrophobicContact CE1-CB 4.33Å; Y73-I94 HydrophobicContact CE1-CG2 3.71Å; L77-I94 HydrophobicContact CB-CD1 4.33Å; L77-I94 HydrophobicContact CD2-CD1 3.84Å; L77-I94 HydrophobicContact CD2-CG1 3.69Å; L77-I94 HydrophobicContact CG-CD1 3.7Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.61Å; L80-I94 HydrophobicContact CG-CD1 4.44Å; I94-A116 WeakPolarHBondContact CA-O 3.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.73Å; I94-Y117 HydrophobicContact CG1-CE2 4.07Å
95Q98.7Very high96.6Very high86 Ų8655.9 Ų55.940%0.40232%0.318SS..EExtended strand (participates in β ladder)trans-122.2142.3170.3-62.7175.8-81.600109.3Y8 T9 I93 S115 A116Y8-Q95 CarbonylContact O-C 3.57Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.22Å; T9-Q95 HydrophobicContact CG2-CG 4.12Å; I93-Q95 HydrophobicContact CG2-CG 3.98Å; Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.46Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 2.86Å
96R98.6Very high96.4Very high51 Ų5149.3 Ų49.319%0.19229%0.286CS..EExtended strand (participates in β ladder)trans-131.4134.4169.7-177.5-178.2177-168.2-4.3109.1F7 Y8 Y73 Y98 D113 Q114F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.36Å; Y8-R96 PolarHBondContact N-O 2.85Å; Y8-R96 PolarHBondContact O-N 3.1Å; Y73-R96 WeakPolarHBondContact OH-CB 3.4Å; Y73-R96 WeakPolarHBondContact OH-CD 3.16Å; R96-Y98 HydrophobicContact CG-CD1 4.42Å; R96-D113 IonicContact CZ-OD1 3.06Å; R96-D113 IonicContact NE-OD1 3.7Å; R96-D113 PolarHBondContact NE-OD1 3.23Å; R96-D113 IonicContact NE-OD2 3.96Å; R96-D113 IonicContact NH2-OD1 3.59Å; R96-D113 PolarHBondContact NH2-OD1 2.93Å; R96-D113 IonicContact NH2-OD2 2.87Å; R96-Q114 CarbonylContact C-O 3.54Å; R96-Q114 WeakPolarHBondContact CA-O 3.37Å
97M98.7Very high96.3Very high30 Ų3054.7 Ų54.715%0.14830%0.304CS..EExtended strand (participates in β ladder)trans-115.8128.1166.8-176.3-78.5-64.800108R5 Y6 F7 Y112 Q114R5-M97 HydrophobicContact CG-SD 4.37Å; Y6-M97 WeakPolarHBondContact O-CA 3.43Å; F7-M97 HydrophobicContact CD1-CB 3.84Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 3.88Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.77Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.19Å; M97-Y112 HydrophobicContact SD-CG 4.49Å; M97-Q114 HydrophobicContact CE-CG 4.4Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.19Å
98Y98.6Very high96.5Very high23 Ų2353.4 Ų53.49%0.0929%0.291CS..EExtended strand (participates in β ladder)trans-143.4154.9173.374.2-81.6000110.1Y6 Y8 R96 Y112 D113 Y158Y6-Y98 VanDerWaalsContact CB-CZ 3.42Å; Y6-Y98 HydrophobicContact CD2-CE1 4.47Å; Y6-Y98 AromaticContact CD2-CE2 3.76Å; Y6-Y98 HydrophobicContact CD2-CE2 3.76Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 HydrophobicContact CG-CE1 4.13Å; Y6-Y98 HydrophobicContact CG-CE2 4.23Å; Y6-Y98 AromaticContact CG-CZ 3.69Å; Y6-Y98 PolarHBondContact N-O 2.83Å; Y6-Y98 PolarHBondContact O-N 2.81Å; Y8-Y98 HydrophobicContact CD1-CE1 4.28Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 AromaticContact CE1-CE1 3.78Å; Y8-Y98 HydrophobicContact CE1-CE1 3.78Å; Y8-Y98 AromaticContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CE2-CE1 3.77Å; Y8-Y98 HydrophobicContact CG-CE1 4.5Å; Y8-Y98 AromaticContact CZ-CE1 3.53Å; Y8-Y98 AromaticContact CZ-CZ 3.89Å; Y8-Y98 PolarHBondContact OH-OH 2.63Å; R96-Y98 HydrophobicContact CG-CD1 4.42Å; Y98-Y112 WeakPolarHBondContact CA-O 3.49Å; Y98-Y112 WeakPolarHBondContact CB-O 3.22Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.19Å; Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.81Å; Y98-Y158 HydrophobicContact CE2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CZ 3.98Å
99G98.6Very high96.8Very high0 Ų051.3 Ų51.30%029%0.287CS..EExtended strand (participates in β ladder)trans163.4-177.4-17300000113.8M4 Y112 L159M4-G99 CarbonylContact O-C 3.46Å; M4-G99 WeakPolarHBondContact O-CA 3.08Å; G99-Y112 PolarHBondContact N-O 2.77Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.86Å; G99-L159 WeakPolarHBondContact O-CD2 3.24Å
100C98.7Very high97.1Very high0 Ų050.8 Ų50.80%027%0.267CS..EExtended strand (participates in β ladder)trans-137.9148179.455.40000111.5S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.56Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; M4-C100 PolarHBondContact N-O 3.05Å; M4-C100 PolarHBondContact O-N 2.85Å; C100-L108 HydrophobicContact CB-CD1 3.54Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.17Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.19Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.32Å
101D98.5Very high97.3Very high22 Ų2250 Ų5012%0.11826%0.259CS..EExtended strand (participates in β ladder)trans-104.6140.9165.9-62.4-26.2000109.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.56Å; H2-D101 WeakPolarHBondContact O-CA 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.14Å; R5-D101 IonicContact CZ-OD1 3.38Å; R5-D101 IonicContact NH1-OD1 3.17Å; R5-D101 IonicContact NH2-OD1 2.67Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.8Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 PolarHBondContact O-N 3.15Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.17Å; D101-R110 PolarHBondContact O-N 2.94Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.31Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.49Å
102V98Very high97.4Very high3 Ų348 Ų482%0.01824%0.239CC..EExtended strand (participates in β ladder)trans-118.3140174-62.50000111.7S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.33Å; S1-V102 VanDerWaalsContact CB-O 3.25Å; S1-V102 WeakPolarHBondContact CB-O 3.45Å; H2-V102 HydrophobicContact CB-CG2 4Å; H2-V102 PolarHBondContact N-O 3.4Å; H2-V102 PolarHBondContact O-N 3.16Å; V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.5Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G96.6Very high97.5Very high8 Ų847.4 Ų47.48%0.08224%0.237CC..  trans-71.1173.917500000112.9D105 G106 R107G103-D105 PolarHBondContact O-N 3.33Å; G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 3.22Å; G103-R107 PolarHBondContact N-O 3.32Å
104P93.7Very high97.5Very high134 Ų13448.3 Ų48.387%0.8724%0.239SC*.THydrogen-bonded Turntrans-59.5-25.3174-22.433.7000114G106P104-G106 PolarHBondContact O-N 2.88Å
105D93.5Very high97.5Very high91 Ų9148.8 Ų48.849%0.48724%0.243SC..THydrogen-bonded Turntrans-80.83.4173.871.2-19.2000112.9G103 R107G103-D105 PolarHBondContact O-N 3.33Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.45Å; D105-R107 PolarHBondContact OD1-N 3.43Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CG 3.15Å; D105-R107 IonicContact OD2-CZ 3.87Å; D105-R107 IonicContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH1 2.88Å; D105-R107 PolarHBondContact OD2-NH1 2.83Å
106G92.3Very high97.5Very high15 Ų1545.6 Ų45.616%0.15523%0.231CC..SBendtrans73.71.6-179.300000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.47Å; G103-G106 PolarHBondContact O-N 3.22Å; P104-G106 PolarHBondContact O-N 2.88Å; G106-V164 WeakPolarHBondContact O-CG1 3.45Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.21Å; G106-R168 PolarHBondContact O-NH2 2.83Å
107R96.3Very high97.5Very high170 Ų17043.7 Ų43.764%0.64222%0.224SC*.SBendtrans-80.3156.1179.3-64.9-171178.5113.6-7.7111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.6Å; V102-R107 WeakPolarHBondContact CA-O 3.5Å; V102-R107 WeakPolarHBondContact CB-O 3.35Å; G103-R107 PolarHBondContact N-O 3.32Å; D105-R107 PolarHBondContact O-N 2.83Å; D105-R107 WeakPolarHBondContact OD1-CB 3.45Å; D105-R107 PolarHBondContact OD1-N 3.43Å; D105-R107 VanDerWaalsContact OD1-N 3.1Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.25Å; D105-R107 WeakPolarHBondContact OD2-CG 3.15Å; D105-R107 IonicContact OD2-CZ 3.87Å; D105-R107 IonicContact OD2-NE 3.47Å; D105-R107 IonicContact OD2-NH1 2.88Å; D105-R107 PolarHBondContact OD2-NH1 2.83Å; R107-L109 PolarHBondContact O-N 3.12Å
108L97.9Very high97.5Very high49 Ų4945.2 Ų45.226%0.25723%0.233SC..EExtended strand (participates in β ladder)trans-56.1123.2173-176.669.6000109.3C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.54Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; L108-L129 HydrophobicContact CD2-CD1 4.08Å; L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L108-V164 HydrophobicContact CB-CG2 3.94Å; L108-V164 HydrophobicContact CD1-CG2 4.04Å
109L97.8Very high97.4Very high123 Ų12347 Ų4764%0.64426%0.259SS*.EExtended strand (participates in β ladder)trans-95-41.9170.8-17963.9000110.4D101 R107D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 PolarHBondContact O-N 3.15Å; R107-L109 PolarHBondContact O-N 3.12Å
110R97.9Very high97.4Very high75 Ų7554.8 Ų54.828%0.28329%0.292SS..EExtended strand (participates in β ladder)trans-158.1138.1-178.1-175.8168.8-179.3104.1-3112C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 VanDerWaalsContact CA-O 3.27Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; D101-R110 HydrophobicContact CB-CB 4.36Å; D101-R110 PolarHBondContact N-O 3.17Å; D101-R110 PolarHBondContact O-N 2.94Å; L108-R110 WeakPolarHBondContact CD1-O 3.44Å; R110-Y112 HydrophobicContact CB-CE2 4.17Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.22Å; R110-Y112 HydrophobicContact CG-CD2 4.35Å; R110-Y112 HydrophobicContact CG-CE1 4.09Å; R110-Y112 HydrophobicContact CG-CE2 3.82Å; R110-E127 IonicContact CZ-OE1 3.35Å; R110-E127 IonicContact NH1-OE1 3.94Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.58Å; R110-E127 PolarHBondContact NH1-OE2 2.89Å; R110-E127 IonicContact NH2-OE1 3.34Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å
111G98.4Very high97.4Very high6 Ų661.2 Ų61.26%0.06233%0.327CS..EExtended strand (participates in β ladder)trans-104152.6168.100000111.7
112Y98.5Very high97.4Very high38 Ų3860.7 Ų60.715%0.14932%0.323CS..EExtended strand (participates in β ladder)trans-134.3139.1178.9-55.5-95.5000110.7R5 M97 Y98 G99 D101 R110R5-Y112 PolarHBondContact NH2-OH 2.83Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.19Å; M97-Y112 HydrophobicContact SD-CG 4.49Å; Y98-Y112 WeakPolarHBondContact CA-O 3.49Å; Y98-Y112 WeakPolarHBondContact CB-O 3.22Å; G99-Y112 PolarHBondContact N-O 2.77Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.86Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.31Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.49Å; R110-Y112 HydrophobicContact CB-CE2 4.17Å; R110-Y112 VanDerWaalsContact CD-OH 3.29Å; R110-Y112 WeakPolarHBondContact CD-OH 3.22Å; R110-Y112 HydrophobicContact CG-CD2 4.35Å; R110-Y112 HydrophobicContact CG-CE1 4.09Å; R110-Y112 HydrophobicContact CG-CE2 3.82Å
113D98.6Very high97.4Very high1 Ų160.8 Ų60.81%0.00532%0.323CS..EExtended strand (participates in β ladder)trans-149113.3160.1-167.183.7000108.7R96 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.06Å; R96-D113 IonicContact NE-OD1 3.7Å; R96-D113 PolarHBondContact NE-OD1 3.23Å; R96-D113 IonicContact NE-OD2 3.96Å; R96-D113 IonicContact NH2-OD1 3.59Å; R96-D113 PolarHBondContact NH2-OD1 2.93Å; R96-D113 IonicContact NH2-OD2 2.87Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.19Å; D113-A124 CarbonylContact O-C 3.55Å; D113-A124 WeakPolarHBondContact O-CA 3.36Å; D113-L125 HydrophobicContact CB-CB 3.85Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 PolarHBondContact O-N 3.28Å; D113-L155 HydrophobicContact CB-CD1 4.37Å
114Q98.6Very high97.5Very high82 Ų8261.6 Ų61.638%0.38333%0.329SS..EExtended strand (participates in β ladder)trans-139.3133.4-174.2-60.8-179.7-16.700109.3R96 M97 A124R96-Q114 CarbonylContact C-O 3.54Å; R96-Q114 WeakPolarHBondContact CA-O 3.37Å; M97-Q114 HydrophobicContact CE-CG 4.4Å; M97-Q114 PolarHBondContact N-O 2.91Å; M97-Q114 PolarHBondContact O-N 3.19Å; Q114-A124 HydrophobicContact CB-CB 4.46Å; Q114-A124 HydrophobicContact CG-CB 3.88Å
115S98.7Very high97.8Very high17 Ų1755.8 Ų55.812%0.11929%0.291CS..EExtended strand (participates in β ladder)trans-122.3143176.4-600000111.2Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.4Å; S115-Y122 WeakPolarHBondContact O-CA 3.37Å; S115-Y122 WeakPolarHBondContact O-CB 3.43Å; S115-Y122 PolarHBondContact O-N 3.24Å; S115-I123 PolarHBondContact N-O 3.43Å; S115-I123 PolarHBondContact O-N 3.39Å
116A98.8Very high98Very high19 Ų1953.5 Ų53.516%0.15728%0.279CS..EExtended strand (participates in β ladder)trans-124.8149175.300000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.46Å; Q95-A116 PolarHBondContact N-O 3.29Å; Q95-A116 PolarHBondContact O-N 2.86Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.07Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å
117Y98.7Very high98.3Very high11 Ų1159.4 Ų59.44%0.04330%0.303CS..EExtended strand (participates in β ladder)trans-128.4126.8176.1-173.6-125.4000110.3L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.41Å; L80-Y117 HydrophobicContact CB-CD1 4.36Å; L80-Y117 HydrophobicContact CB-CD2 4.29Å; L80-Y117 HydrophobicContact CB-CE1 3.98Å; L80-Y117 HydrophobicContact CB-CE2 3.92Å; L80-Y117 HydrophobicContact CB-CG 4.5Å; L80-Y117 HydrophobicContact CD1-CD1 4.41Å; L80-Y117 HydrophobicContact CD1-CD2 3.5Å; L80-Y117 HydrophobicContact CD1-CE2 3.87Å; L80-Y117 HydrophobicContact CD1-CG 3.8Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.49Å; Y84-Y117 HydrophobicContact CE2-CD1 3.49Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.49Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CG-CE1 4.31Å; Q86-Y117 PolarHBondContact OE1-OH 3.3Å; H92-Y117 HydrophobicContact CB-CE2 3.81Å; H92-Y117 WeakPolarHBondContact CB-OH 3.21Å; H92-Y117 AromaticContact ND1-CZ 3.96Å; H92-Y117 PolarHBondContact ND1-OH 2.81Å; I93-Y117 WeakPolarHBondContact O-CA 3.06Å; I93-Y117 VanDerWaalsContact O-CD2 3.25Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I94-Y117 HydrophobicContact CG1-CD2 3.73Å; I94-Y117 HydrophobicContact CG1-CE2 4.07Å; Y117-G119 PolarHBondContact O-N 3.28Å; Y117-K120 PolarHBondContact N-O 3.42Å; Y117-K120 PolarHBondContact O-N 2.93Å
118D98.2Very high98.4Very high63 Ų6355.3 Ų55.334%0.33729%0.293SS..THydrogen-bonded Turntrans50.339.1-175.7-65.7-20000113.2Q86 H92 I93 K120Q86-D118 PolarHBondContact NE2-OD2 3.49Å; H92-D118 WeakPolarHBondContact CA-OD1 3.49Å; H92-D118 WeakPolarHBondContact CB-OD1 3.09Å; H92-D118 IonicContact CE1-OD2 2.63Å; H92-D118 IonicContact CG-OD1 3.91Å; H92-D118 IonicContact CG-OD2 2.77Å; H92-D118 IonicContact ND1-OD1 3.39Å; H92-D118 IonicContact ND1-OD2 3.09Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å; I93-D118 PolarHBondContact N-OD1 3.28Å; I93-D118 PolarHBondContact O-N 2.95Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.43Å
119G97.3Very high98.4Very high60 Ų6053.4 Ų53.462%0.61928%0.283SS*.THydrogen-bonded Turntrans78.27.2177.500000115.3Y117Y117-G119 PolarHBondContact O-N 3.28Å
120K98.4Very high98.4Very high164 Ų16450.6 Ų50.671%0.71327%0.274SS*.EExtended strand (participates in β ladder)trans-113.2147.7175.9-61.7-178.9-178.2179.50110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.07Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 3.42Å; Y117-K120 PolarHBondContact O-N 2.93Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.43Å; K120-Y122 PolarHBondContact O-N 2.96Å
121D98.6Very high98.4Very high135 Ų13548.8 Ų48.872%0.72227%0.273SS*.EExtended strand (participates in β ladder)trans-54137.6173.4-65.4-18.1000110.3A135D121-A135 HydrophobicContact CB-CB 4.2Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å
122Y98.8Very high98.4Very high10 Ų1049 Ų494%0.03927%0.271CS..EExtended strand (participates in β ladder)trans-117.5-63178.9-179.2-106.7000110.4L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.34Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.54Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å; Y84-Y122 HydrophobicContact CE2-CD2 4.3Å; Y84-Y122 AromaticContact CE2-CE2 3.94Å; Y84-Y122 HydrophobicContact CE2-CE2 3.94Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.38Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.26Å; S115-Y122 WeakPolarHBondContact O-CA 3.37Å; S115-Y122 WeakPolarHBondContact O-CB 3.43Å; S115-Y122 PolarHBondContact O-N 3.24Å; K120-Y122 PolarHBondContact O-N 2.96Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.94Å; Y122-A138 PolarHBondContact OH-O 3.46Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 3.26Å
123I98.8Very high98.4Very high5 Ų550.8 Ų50.83%0.02629%0.287CS..EExtended strand (participates in β ladder)trans-149.9142.5178.8-162.8172.4000110.7S115 W132 T133 T142 Q143 W146S115-I123 PolarHBondContact N-O 3.43Å; S115-I123 PolarHBondContact O-N 3.39Å; I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; I123-Q143 HydrophobicContact CD1-CB 3.95Å; I123-W146 HydrophobicContact CD1-CE3 4.04Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å
124A98.8Very high98.4Very high25 Ų2551.8 Ų51.821%0.20730%0.295CS..EExtended strand (participates in β ladder)trans-135.2138.6179.300000111.6D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.55Å; D113-A124 WeakPolarHBondContact O-CA 3.36Å; Q114-A124 HydrophobicContact CB-CB 4.46Å; Q114-A124 HydrophobicContact CG-CB 3.88Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.15Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 3.12Å
125L98.8Very high98.4Very high12 Ų1250.7 Ų50.76%0.06330%0.3CS..EExtended strand (participates in β ladder)trans-71.5130.5168-17667.4000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.85Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 PolarHBondContact O-N 3.28Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-A152 HydrophobicContact CD1-CB 4.08Å; L125-L155 HydrophobicContact CD2-CB 4.38Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å
126N98.6Very high98.4Very high44 Ų4452.6 Ų52.624%0.23531%0.309CS..  trans-75.9164.8179-66.1-27.7000111.2D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.64Å; N126-D128 VanDerWaalsContact O-N 3.12Å; N126-L129 PolarHBondContact O-N 2.93Å; N126-S131 WeakPolarHBondContact CB-O 3.26Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 2.79Å; N126-S131 PolarHBondContact ND2-O 3.29Å; N126-S131 PolarHBondContact ND2-OG 2.92Å; N126-W132 PolarHBondContact ND2-N 3.16Å; N126-T133 PolarHBondContact ND2-OG1 2.63Å; N126-T133 WeakPolarHBondContact OD1-CB 3.5Å; N126-T133 PolarHBondContact OD1-OG1 3.11Å
127E97.5Very high98.4Very high139 Ų13956.9 Ų56.965%0.6533%0.333SS*.THydrogen-bonded Turntrans-62.7-22.6-175.6-42.9-164.8158.200113.4R110 L129R110-E127 IonicContact CZ-OE1 3.35Å; R110-E127 IonicContact NH1-OE1 3.94Å; R110-E127 PolarHBondContact NH1-OE1 3.14Å; R110-E127 IonicContact NH1-OE2 3.58Å; R110-E127 PolarHBondContact NH1-OE2 2.89Å; R110-E127 IonicContact NH2-OE1 3.34Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å; E127-L129 PolarHBondContact O-N 2.92Å
128D97.8Very high98.3Very high84 Ų8456.9 Ų56.945%0.44934%0.335SS..THydrogen-bonded Turntrans-72.4-5.9175.267.322.1000113.7N126 S130 S131N126-D128 PolarHBondContact O-N 2.64Å; N126-D128 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact O-N 3.48Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 2.83Å; D128-S130 PolarHBondContact OD1-OG 2.81Å; D128-S130 PolarHBondContact OD2-OG 2.84Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.47Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
129L98.1Very high98.3Very high9 Ų953.9 Ų53.95%0.04732%0.319CS..SBendtrans52.630.3-177.4-53.3-177.8000113.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.08Å; L125-L129 HydrophobicContact CD2-CD2 3.71Å; L125-L129 HydrophobicContact CG-CD2 4.29Å; N126-L129 PolarHBondContact O-N 2.93Å; E127-L129 PolarHBondContact O-N 2.92Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.15Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.33Å
130S97.7Very high98.4Very high63 Ų6354.5 Ų54.544%0.44131%0.306SS..SBendtrans-139.9-27.5-175.669.60000113.5D128D128-S130 PolarHBondContact O-N 3.48Å; D128-S130 VanDerWaalsContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.33Å; D128-S130 PolarHBondContact OD1-N 2.83Å; D128-S130 PolarHBondContact OD1-OG 2.81Å; D128-S130 PolarHBondContact OD2-OG 2.84Å
131S98.1Very high98.4Very high37 Ų3749.6 Ų49.626%0.25929%0.287SS..  trans-117.7162.4-17869.60000112N126 D128N126-S131 WeakPolarHBondContact CB-O 3.26Å; N126-S131 WeakPolarHBondContact CB-OG 3.47Å; N126-S131 PolarHBondContact N-O 2.79Å; N126-S131 PolarHBondContact ND2-O 3.29Å; N126-S131 PolarHBondContact ND2-OG 2.92Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.47Å; D128-S131 PolarHBondContact OD1-OG 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
132W98.7Very high98.4Very high10 Ų1044 Ų444%0.03826%0.257CS..EExtended strand (participates in β ladder)trans-121.5145.7-175.5-61.793.9000111.4I123 A124 L125 N126 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.27Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.37Å; I123-W132 HydrophobicContact CG1-CE3 4.03Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.15Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.05Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; N126-W132 PolarHBondContact ND2-N 3.16Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.91Å; W132-W146 HydrophobicContact CD2-CE3 4.01Å; W132-W146 AromaticContact CE2-CE3 3.81Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CH2-CD2 4.49Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; W132-E151 HydrophobicContact CZ2-CB 4.4Å; W132-A152 HydrophobicContact CZ2-CB 4.3Å; W132-L155 HydrophobicContact CH2-CD1 3.32Å; W132-L155 HydrophobicContact CZ2-CD1 3.7Å
133T98.7Very high98.4Very high77 Ų7745.2 Ų45.247%0.47226%0.264SS..EExtended strand (participates in β ladder)trans-107.9115.7166.1-65.80000109.1I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 3.12Å; N126-T133 PolarHBondContact ND2-OG1 2.63Å; N126-T133 WeakPolarHBondContact OD1-CB 3.5Å; N126-T133 PolarHBondContact OD1-OG1 3.11Å
134A98.7Very high98.4Very high22 Ų2252.5 Ų52.518%0.18229%0.291CS..EExtended strand (participates in β ladder)trans-93.8134.1173.600000110.5A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.77Å; A134-Q140 HydrophobicContact CB-CG 3.98Å; A134-Q143 HydrophobicContact CB-CB 4.33Å
135A98.6Very high98.3Very high58 Ų5856.7 Ų56.748%0.47931%0.305SS..SBendtrans-77.9-30.3-176.100000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.2Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 PolarHBondContact O-N 2.94Å
136D98.3Very high98.3Very high57 Ų5759.3 Ų59.331%0.30531%0.314SS..SBendtrans-150.5-178.8-178.867.924.4000113Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 VanDerWaalsContact OH-CG 3.23Å; Y84-D136 PolarHBondContact OH-OD1 2.73Å; Y84-D136 VanDerWaalsContact OH-OD1 3.11Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.95Å; D136-A138 WeakPolarHBondContact OD1-CA 3.26Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 3.15Å; D136-A139 WeakPolarHBondContact O-CB 3.34Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.83Å; D136-Q140 WeakPolarHBondContact O-CG 3.39Å; D136-Q140 PolarHBondContact O-N 3.49Å
137T98.2Very high98.3Very high110 Ų11061.6 Ų61.668%0.67532%0.323SS*.Hα-helixtrans-62.3-31.1-179.4-49.70000113.2
138A97.9Very high98.3Very high10 Ų1059 Ų598%0.08333%0.326CS..Hα-helixtrans-72.2-41.8176.600000110.3Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.12Å; Y84-A138 HydrophobicContact CD2-CB 4.31Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.8Å; Y84-A138 HydrophobicContact CG-CB 4.45Å; Y84-A138 VanDerWaalsContact CZ-CB 3.43Å; Y122-A138 PolarHBondContact OH-O 3.46Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.95Å; D136-A138 WeakPolarHBondContact OD1-CA 3.26Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 3.15Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.07Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.4Å; A138-I141 PolarHBondContact O-N 2.81Å
139A98.5Very high98.3Very high0 Ų057.6 Ų57.60%033%0.325CS..Hα-helixtrans-61.4-32.8173.900000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.68Å; Y122-A139 HydrophobicContact CG-CB 4.24Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; A134-A139 HydrophobicContact CB-CB 3.77Å; D136-A139 WeakPolarHBondContact O-CB 3.34Å; D136-A139 PolarHBondContact O-N 3.42Å; D136-A139 PolarHBondContact OD1-N 2.83Å; A139-I141 PolarHBondContact O-N 2.82Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 3.2Å; A139-Q143 PolarHBondContact O-N 3.45Å
140Q98.7Very high98.3Very high74 Ų7464.4 Ų64.435%0.34635%0.35SS..Hα-helixtrans-60.3-26.5173.4-71.8177.4-0.100113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.98Å; D136-Q140 WeakPolarHBondContact O-CG 3.39Å; D136-Q140 PolarHBondContact O-N 3.49Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.07Å; Q140-R144 WeakPolarHBondContact O-CG 3.22Å; Q140-R144 PolarHBondContact O-N 2.97Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.4Very high98.3Very high60 Ų6064.3 Ų64.331%0.30834%0.343SS..Hα-helixtrans-66-44.9173.8-58.2169.8000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CD2-CB 4.44Å; Y83-I141 HydrophobicContact CD2-CD1 4.39Å; Y83-I141 HydrophobicContact CD2-CG2 4.48Å; Y83-I141 HydrophobicContact CE1-CG2 4.24Å; Y83-I141 HydrophobicContact CE2-CB 4.25Å; Y83-I141 HydrophobicContact CE2-CG2 3.91Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; A138-I141 VanDerWaalsContact O-CB 3.25Å; A138-I141 WeakPolarHBondContact O-CB 3.4Å; A138-I141 PolarHBondContact O-N 2.81Å; A139-I141 PolarHBondContact O-N 2.82Å; I141-K145 WeakPolarHBondContact O-CG 3.29Å; I141-K145 PolarHBondContact O-N 3.39Å
142T98.2Very high98.3Very high17 Ų1762.9 Ų62.910%0.10433%0.333CS..Hα-helixtrans-65.2-46.3175.4-68.20000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 3.26Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; A139-T142 WeakPolarHBondContact O-CB 3.47Å; A139-T142 PolarHBondContact O-N 3.2Å; T142-R144 PolarHBondContact O-N 3.22Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.42Å; T142-W146 HydrophobicContact CG2-CZ2 3.97Å; T142-W146 HydrophobicContact CG2-CZ3 4.5Å; T142-W146 PolarHBondContact O-N 3.46Å
143Q98.6Very high98.3Very high37 Ų3766.1 Ų66.117%0.17335%0.349CS..Hα-helixtrans-51-54.2178.7175.7174.62100111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.95Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.91Å; A134-Q143 HydrophobicContact CB-CB 4.33Å; A139-Q143 PolarHBondContact O-N 3.45Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.24Å; Q143-W146 PolarHBondContact O-N 3.47Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.42Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 2.97Å; Q143-E147 WeakPolarHBondContact O-CG 3.37Å; Q143-E147 PolarHBondContact O-N 3.35Å
144R98.6Very high98.2Very high158 Ų15868.5 Ų68.560%0.59635%0.354SS*.Hα-helixtrans-60.2-36.5-178.8-68.5171.8-167.4157.78.2112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.22Å; Q140-R144 PolarHBondContact O-N 2.97Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.22Å; R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.34Å
145K97.9Very high98.1Very high113 Ų11368.8 Ų68.849%0.49135%0.353SS..Hα-helixtrans-67.6-44.5176.7-72.5177.5176-172.90111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.22Å; I141-K145 WeakPolarHBondContact O-CG 3.29Å; I141-K145 PolarHBondContact O-N 3.39Å; T142-K145 WeakPolarHBondContact O-CB 3.36Å; T142-K145 PolarHBondContact O-N 3.34Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.24Å; K145-A148 PolarHBondContact O-N 3.03Å; K145-A149 WeakPolarHBondContact O-CB 3.3Å; K145-A149 PolarHBondContact O-N 3.43Å
146W98.1Very high98.1Very high67 Ų6770.3 Ų70.325%0.25435%0.346SS..Hα-helixtrans-69-37.6-179.4-74.84.8000112.4I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4.04Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CH2 4.21Å; I123-W146 HydrophobicContact CG2-CZ3 3.86Å; W132-W146 HydrophobicContact CD2-CE3 4.01Å; W132-W146 AromaticContact CE2-CE3 3.81Å; W132-W146 AromaticContact CE3-CE3 3.88Å; W132-W146 HydrophobicContact CE3-CE3 3.88Å; W132-W146 AromaticContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CE3-CZ3 3.98Å; W132-W146 HydrophobicContact CH2-CD2 4.49Å; W132-W146 AromaticContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CE3 3.33Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 AromaticContact CZ3-CZ3 3.33Å; W132-W146 HydrophobicContact CZ3-CZ3 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CH2 4.42Å; T142-W146 HydrophobicContact CG2-CZ2 3.97Å; T142-W146 HydrophobicContact CG2-CZ3 4.5Å; T142-W146 PolarHBondContact O-N 3.46Å; Q143-W146 PolarHBondContact O-N 3.47Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.88Å; W146-R150 PolarHBondContact O-N 3.04Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CG-CB 4.21Å; W146-E151 HydrophobicContact CG-CG 3.85Å; W146-E151 PolarHBondContact O-N 3.15Å
147E98.4Very high98.1Very high91 Ų9170.6 Ų70.643%0.42536%0.357SS..Hα-helixtrans-63.7-47172.3-72.3169.6175.700111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.34Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.42Å; Q143-E147 PolarHBondContact NE2-OE1 2.87Å; Q143-E147 WeakPolarHBondContact O-CB 2.97Å; Q143-E147 WeakPolarHBondContact O-CG 3.37Å; Q143-E147 PolarHBondContact O-N 3.35Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.17Å; E147-R150 PolarHBondContact O-N 3.35Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.4Very high98.1Very high86 Ų8668.1 Ų68.171%0.71134%0.335SS*.Hα-helixtrans-62.4-34.7176.900000112.9R144 K145 R150R144-A148 VanDerWaalsContact O-CB 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.44Å; R144-A148 PolarHBondContact O-N 3.34Å; K145-A148 PolarHBondContact O-N 3.03Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A97.9Very high98.1Very high53 Ų5367.7 Ų67.744%0.43833%0.332SS..THydrogen-bonded Turntrans-85.4-2.2176.800000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.3Å; K145-A149 PolarHBondContact O-N 3.43Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 2.88Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.17Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.33Å
150R97.6Very high98.1Very high152 Ų15272.8 Ų72.857%0.57436%0.355SS*.THydrogen-bonded Turntrans55.236.7-177.5-55.8174.571.1-173.61.2113.1W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.04Å; E147-R150 PolarHBondContact O-N 3.35Å; E147-R150 VanDerWaalsContact O-N 3.08Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.35Å; R150-E153 HydrophobicContact CB-CG 4.42Å; R150-E153 VanDerWaalsContact CZ-CD 3.49Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.12Å; R150-E153 IonicContact NE-OE1 2.69Å; R150-E153 PolarHBondContact NE-OE1 3.14Å; R150-E153 IonicContact NE-OE2 3.58Å; R150-E153 PolarHBondContact NE-OE2 3.4Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.87Å; R150-E153 IonicContact NH2-OE2 2.84Å; R150-E153 PolarHBondContact NH2-OE2 2.98Å; R150-E153 WeakPolarHBondContact O-CB 3.25Å; R150-E153 PolarHBondContact O-N 3.3Å
151E97.7Very high98.1Very high61 Ų6170.3 Ų70.329%0.28535%0.35SS..Hα-helixtrans-58.5-34.3-177.1-67.9-70.1177.700112.8W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.4Å; W146-E151 HydrophobicContact CB-CB 3.99Å; W146-E151 HydrophobicContact CB-CG 3.87Å; W146-E151 HydrophobicContact CG-CB 4.21Å; W146-E151 HydrophobicContact CG-CG 3.85Å; W146-E151 PolarHBondContact O-N 3.15Å; A149-E151 HydrophobicContact CB-CG 4.01Å; A149-E151 PolarHBondContact O-N 3.33Å; E151-E153 PolarHBondContact O-N 3.03Å; E151-Q154 PolarHBondContact O-N 3.17Å; E151-L155 PolarHBondContact O-N 2.63Å; E151-L155 VanDerWaalsContact O-N 3.07Å
152A98.2Very high98Very high7 Ų770.8 Ų70.86%0.05835%0.353CS..Hα-helixtrans-58.8-31.2178.100000112.5L125 W132 R150 L155 R156L125-A152 HydrophobicContact CD1-CB 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.3Å; R150-A152 PolarHBondContact O-N 3.35Å; A152-L155 PolarHBondContact O-N 3.38Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.22Å; A152-R156 PolarHBondContact O-N 2.82Å
153E97.9Very high98Very high78 Ų7870 Ų7036%0.36435%0.348SS..Hα-helixtrans-71.1-38.7179.3-64.5178-165.600112.4R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.42Å; R150-E153 VanDerWaalsContact CZ-CD 3.49Å; R150-E153 IonicContact CZ-OE1 3.07Å; R150-E153 IonicContact CZ-OE2 3.12Å; R150-E153 IonicContact NE-OE1 2.69Å; R150-E153 PolarHBondContact NE-OE1 3.14Å; R150-E153 IonicContact NE-OE2 3.58Å; R150-E153 PolarHBondContact NE-OE2 3.4Å; R150-E153 IonicContact NH2-OE1 2.68Å; R150-E153 PolarHBondContact NH2-OE1 2.87Å; R150-E153 IonicContact NH2-OE2 2.84Å; R150-E153 PolarHBondContact NH2-OE2 2.98Å; R150-E153 WeakPolarHBondContact O-CB 3.25Å; R150-E153 PolarHBondContact O-N 3.3Å; E151-E153 PolarHBondContact O-N 3.03Å; E153-A157 WeakPolarHBondContact O-CB 3.19Å; E153-A157 PolarHBondContact O-N 3.04Å
154Q96.8Very high98Very high127 Ų12768.6 Ų68.659%0.59334%0.342SS*.Hα-helixtrans-67.2-42.8175.8-60.1-174.926.700110.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.17Å; Q154-A157 PolarHBondContact O-N 3.21Å; Q154-Y158 PolarHBondContact O-N 2.93Å
155L97.7Very high98Very high28 Ų2866.7 Ų66.715%0.14734%0.34CS..Hα-helixtrans-64.8-44.1176.5-69.3171.3000111.5D113 L125 W132 E151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.37Å; L125-L155 HydrophobicContact CD2-CB 4.38Å; W132-L155 HydrophobicContact CH2-CD1 3.32Å; W132-L155 HydrophobicContact CZ2-CD1 3.7Å; E151-L155 PolarHBondContact O-N 2.63Å; E151-L155 VanDerWaalsContact O-N 3.07Å; A152-L155 PolarHBondContact O-N 3.38Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.94Å; L155-Y158 PolarHBondContact O-N 3.33Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.03Å
156R98.2Very high98Very high90 Ų9063.6 Ų63.634%0.3433%0.325SS..Hα-helixtrans-58.3-46.8174.9-175.9174.966-165-2.3111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.15Å; A152-R156 VanDerWaalsContact O-CB 3.22Å; A152-R156 WeakPolarHBondContact O-CB 3.22Å; A152-R156 PolarHBondContact O-N 2.82Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.35Å; R156-L159 PolarHBondContact O-N 2.9Å; R156-L159 VanDerWaalsContact O-N 3.17Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 VanDerWaalsContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE1 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 WeakPolarHBondContact O-CG 3.47Å; R156-E160 PolarHBondContact O-N 3.22Å
157A98.3Very high98Very high64 Ų6460.4 Ų60.453%0.52931%0.313SS..Hα-helixtrans-59.1-39.6177.200000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.19Å; E153-A157 PolarHBondContact O-N 3.04Å; Q154-A157 PolarHBondContact O-N 3.21Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 2.94Å; A157-G161 PolarHBondContact O-N 3.04Å; A157-G161 VanDerWaalsContact O-N 3.16Å
158Y98Very high97.9Very high57 Ų5761.9 Ų61.922%0.22432%0.315CS..Iπ-helixtrans-65.9-48.2173170.5-97.5000112.2Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.81Å; Y98-Y158 HydrophobicContact CE2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CZ 3.98Å; Q154-Y158 PolarHBondContact O-N 2.93Å; L155-Y158 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.35Å; Y158-G161 CarbonylContact O-C 3.54Å; Y158-L162 HydrophobicContact CD2-CB 3.82Å; Y158-L162 HydrophobicContact CD2-CD1 4.21Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.12Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.33Å; Y158-C163 PolarHBondContact O-N 3.07Å
159L98.4Very high97.8Very high2 Ų263.7 Ų63.71%0.0130%0.303CS..Iπ-helixtrans-68.5-40.1-173.9-70.1169.8000112.4G99 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.24Å; L125-L159 HydrophobicContact CD2-CD1 3.88Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 2.9Å; R156-L159 VanDerWaalsContact O-N 3.17Å
160E97.9Very high97.8Very high106 Ų10661.2 Ų61.250%0.49528%0.282SS..Iπ-helixtrans-78.2-29.3178.3-68.9176.5170.700113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.37Å; L108-E160 HydrophobicContact CD2-CG 3.63Å; L129-E160 HydrophobicContact CD1-CG 4.33Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 4.02Å; R156-E160 VanDerWaalsContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE1 3.45Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 WeakPolarHBondContact O-CG 3.47Å; R156-E160 PolarHBondContact O-N 3.22Å
161G97.9Very high97.7Very high22 Ų2254.5 Ų54.523%0.22726%0.258CS..Iπ-helixtrans-103.7-93.1-17900000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.04Å; A157-G161 VanDerWaalsContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.54Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.16Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 2.96Å; G161-E165 PolarHBondContact O-N 3.41Å
162L97.8Very high97.5Very high70 Ų7057.2 Ų57.237%0.36627%0.271SS..Iπ-helixtrans-55-39-168.5-68.4177.4000113.6Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.82Å; Y158-L162 HydrophobicContact CD2-CD1 4.21Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.37Å; Y158-L162 VanDerWaalsContact O-N 3.12Å; L162-E165 PolarHBondContact O-N 3.17Å; L162-W166 WeakPolarHBondContact O-CB 3.47Å; L162-W166 PolarHBondContact O-N 2.91Å
163C98.4Very high97.4Very high0 Ų058.6 Ų58.60%028%0.277CS..Hα-helixtrans-61.3-46.9178.7-171.10000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.44Å; M4-C163 WeakPolarHBondContact CE-SG 3.47Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.17Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.19Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.32Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.33Å; Y158-C163 PolarHBondContact O-N 3.07Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.16Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 2.72Å
164V98.4Very high97.1Very high8 Ų855 Ų555%0.04826%0.26CS..Hα-helixtrans-65.5-43.4178.1175.70000111V102 G106 L108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.37Å; V102-V164 HydrophobicContact CG1-CG1 4Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.45Å; L108-V164 HydrophobicContact CB-CG2 3.94Å; L108-V164 HydrophobicContact CD1-CG2 4.04Å; G161-V164 PolarHBondContact O-N 2.96Å; V164-L167 PolarHBondContact O-N 2.94Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 3.2Å
165E98.3Very high96.9Very high119 Ų11953.6 Ų53.656%0.55625%0.252SS*.Hα-helixtrans-60.6-48.5178.3-70.5176.5-179.300111.9G161 L162 R168 R169G161-E165 PolarHBondContact O-N 3.41Å; L162-E165 PolarHBondContact O-N 3.17Å; E165-R168 PolarHBondContact O-N 3.06Å; E165-R169 PolarHBondContact O-N 3.32Å
166W97.8Very high96.3Very high48 Ų4859.1 Ų59.118%0.18228%0.277CS..Hα-helixtrans-66.2-42.3178.4-81.4114.2000112.4M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.32Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.28Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 AromaticContact CE2-CH2 4Å; Y58-W166 HydrophobicContact CE2-CH2 4Å; Y58-W166 HydrophobicContact CE2-CZ3 4.02Å; L162-W166 WeakPolarHBondContact O-CB 3.47Å; L162-W166 PolarHBondContact O-N 2.91Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.01Å; W166-R169 PolarHBondContact O-N 2.89Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE1 3.44Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.2Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.15Å
167L98.1Very high95.7Very high0 Ų059.1 Ų59.10%029%0.288CS..Hα-helixtrans-59.2-44.4176.517651.6000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; M4-L167 HydrophobicContact CB-CB 4.11Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.15Å; M4-L167 HydrophobicContact CB-CG 4.32Å; M4-L167 HydrophobicContact CE-CB 4.5Å; V27-L167 HydrophobicContact CG1-CD1 3.72Å; V27-L167 HydrophobicContact CG2-CD1 4.35Å; V102-L167 HydrophobicContact CB-CD2 4.33Å; V102-L167 HydrophobicContact CG1-CD2 3.91Å; V102-L167 HydrophobicContact CG2-CD2 3.61Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.49Å; C163-L167 PolarHBondContact O-N 2.72Å; V164-L167 PolarHBondContact O-N 2.94Å; L167-R169 PolarHBondContact O-N 3.11Å; L167-Y170 PolarHBondContact O-N 3.17Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 3.21Å
168R96.4Very high95Very high122 Ų12256.6 Ų56.646%0.4627%0.265SS..Hα-helixtrans-60.7-43.8175.4-71.7173-178-179.40.9112.2G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 3.21Å; G106-R168 PolarHBondContact O-NH2 2.83Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.25Å; V164-R168 PolarHBondContact O-N 3.2Å; E165-R168 PolarHBondContact O-N 3.06Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.01Å; R168-L171 PolarHBondContact O-N 2.91Å; R168-E172 PolarHBondContact O-N 3.36Å
169R96.4Very high93.9Very high123 Ų12358 Ų5846%0.46427%0.274SS..Hα-helixtrans-60.9-45.7176.3177.9171.1173.6145.21111.6E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.83Å; E54-R169 IonicContact OE1-NE 3.82Å; E54-R169 PolarHBondContact OE1-NE 2.87Å; E54-R169 IonicContact OE1-NH2 3.69Å; E54-R169 PolarHBondContact OE1-NH2 3.18Å; E54-R169 IonicContact OE2-CZ 2.74Å; E54-R169 IonicContact OE2-NE 3.7Å; E54-R169 IonicContact OE2-NH2 3.24Å; E54-R169 PolarHBondContact OE2-NH2 3.4Å; E165-R169 PolarHBondContact O-N 3.32Å; W166-R169 PolarHBondContact O-N 2.89Å; L167-R169 PolarHBondContact O-N 3.11Å; R169-L171 PolarHBondContact O-N 3.13Å; R169-E172 PolarHBondContact O-N 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.42Å; R169-N173 PolarHBondContact O-N 2.88Å; R169-N173 PolarHBondContact O-OD1 3.41Å
170Y96.7Very high92.4Very high1 Ų167.1 Ų67.10%0.00431%0.308CS..Hα-helixtrans-67.1-36.1179.4-62.2-25000112.9M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å; V27-Y170 HydrophobicContact CG2-CD2 3.91Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; F32-Y170 HydrophobicContact CD2-CE2 4.45Å; F32-Y170 AromaticContact CE2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 3.99Å; F32-Y170 AromaticContact CE2-CE2 3.52Å; F32-Y170 HydrophobicContact CE2-CE2 3.52Å; F32-Y170 AromaticContact CE2-CZ 3.88Å; F32-Y170 HydrophobicContact CZ-CD2 4.04Å; F32-Y170 AromaticContact CZ-CE2 3.63Å; F32-Y170 HydrophobicContact CZ-CE2 3.63Å; W50-Y170 HydrophobicContact CH2-CG 4.3Å; W50-Y170 HydrophobicContact CZ3-CD1 4.01Å; W50-Y170 AromaticContact CZ3-CG 3.87Å; W50-Y170 HydrophobicContact CZ3-CG 3.87Å; I51-Y170 HydrophobicContact CD1-CD1 3.7Å; I51-Y170 HydrophobicContact CD1-CE1 3.41Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.41Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å; W166-Y170 HydrophobicContact CB-CE2 4.03Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE1 3.44Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.44Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.2Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.15Å; L167-Y170 PolarHBondContact O-N 3.17Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-N173 PolarHBondContact O-N 2.96Å; Y170-G174 PolarHBondContact O-N 3.03Å
171L95.9Very high90Very high12 Ų1269.5 Ų69.56%0.06335%0.346CS..Hα-helixtrans-65.1-35.7173.2-71.9167.3000112.6H2 V27 L167 R168 R169 K175 L178H2-L171 HydrophobicContact CB-CD1 3.58Å; H2-L171 HydrophobicContact CB-CD2 4.02Å; H2-L171 HydrophobicContact CB-CG 4.37Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.38Å; V27-L171 HydrophobicContact CG1-CD2 3.98Å; V27-L171 HydrophobicContact CG1-CG 4.44Å; L167-L171 HydrophobicContact CD1-CD1 3.84Å; L167-L171 HydrophobicContact CD1-CD2 4.48Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 3.98Å; L167-L171 WeakPolarHBondContact O-CB 3.46Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 3.21Å; R168-L171 PolarHBondContact O-N 2.91Å; R169-L171 PolarHBondContact O-N 3.13Å; L171-K175 WeakPolarHBondContact O-CA 3.32Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 3.42Å; L171-L178 HydrophobicContact CD2-CB 4.43Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å
172E95Very high89.7Confident118 Ų11871.9 Ų71.955%0.55135%0.352SS*.Hα-helixtrans-71.7-45.7174.4-170.359.6-150.900111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.36Å; R169-E172 PolarHBondContact O-N 3.14Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.26Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3.08Å; E172-K175 IonicContact OE1-NZ 3.92Å; E172-K175 IonicContact OE2-NZ 3.98Å
173N94.3Very high89.2Confident36 Ų3672 Ų7219%0.19335%0.351CS..Hα-helixtrans-56.8-44.2175.9-66.8-3.4000111.7W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.2Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 3.4Å; Q53-N173 PolarHBondContact NE2-OD1 3.35Å; E54-N173 PolarHBondContact OE1-ND2 3.06Å; R169-N173 WeakPolarHBondContact O-CB 3.42Å; R169-N173 PolarHBondContact O-N 2.88Å; R169-N173 PolarHBondContact O-OD1 3.41Å; Y170-N173 PolarHBondContact O-N 2.96Å
174G93.2Very high88.7Confident1 Ų176 Ų761%0.0137%0.371CS..THydrogen-bonded Turntrans-96.112.5-176.400000114.7Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.03Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.26Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 2.96Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.41Å; G174-T177 PolarHBondContact O-N 3.19Å; G174-T177 PolarHBondContact O-OG1 2.84Å; G174-L178 PolarHBondContact O-N 2.68Å
175K90.9Very high88.1Confident99 Ų9980 Ų8043%0.4339%0.389SS..Hα-helixtrans-48.6-43.7-168.6-176.4172.4-172169.60114.4L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.32Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 3.42Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 3.08Å; E172-K175 IonicContact OE1-NZ 3.92Å; E172-K175 IonicContact OE2-NZ 3.98Å; K175-T177 PolarHBondContact O-N 2.72Å; K175-Q179 WeakPolarHBondContact O-CB 3.31Å; K175-Q179 PolarHBondContact O-N 2.82Å
176E86.3Confident87.5Confident143 Ų14377.6 Ų77.667%0.66838%0.379SS*.Hα-helixtrans-68.3-20.6-179.4-61.7-168.1165.400114G174 R180G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 2.96Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.45Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 2.97Å
177T85.6Confident86.8Confident91 Ų9179.5 Ų79.556%0.55839%0.392SS*.Hα-helixtrans-108.5-37.5-176.656.90000113.1G174 K175G174-T177 CarbonylContact O-C 3.52Å; G174-T177 WeakPolarHBondContact O-CA 3.41Å; G174-T177 PolarHBondContact O-N 3.19Å; G174-T177 PolarHBondContact O-OG1 2.84Å; K175-T177 PolarHBondContact O-N 2.72Å
178L83.5Confident86Confident10 Ų1085.2 Ų85.25%0.05242%0.42CS..Hα-helixtrans-88.1-30.1-173.2-63.1173.2000113V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.47Å; V27-L178 HydrophobicContact CG1-CD1 3.92Å; T30-L178 HydrophobicContact CG2-CD2 4.2Å; W50-L178 HydrophobicContact CD2-CD1 4.49Å; W50-L178 HydrophobicContact CH2-CD1 4.46Å; W50-L178 HydrophobicContact CZ2-CD1 3.92Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å; L171-L178 HydrophobicContact CD2-CB 4.43Å; L171-L178 HydrophobicContact CD2-CD1 4.33Å; G174-L178 PolarHBondContact O-N 2.68Å
179Q75.3Confident85.2Confident88 Ų8882.4 Ų82.441%0.41142%0.417SS..THydrogen-bonded Turntrans-99.87.5-175.5-59.4-178.95.900113.7K175K175-Q179 WeakPolarHBondContact O-CB 3.31Å; K175-Q179 PolarHBondContact O-N 2.82Å
180R65.3Low84.3Confident193 Ų19379 Ų7973%0.72841%0.413SS*.THydrogen-bonded Turntrans-92.9-5.8174.3-69.4-169.5-175.2162.57.3113.4E176E176-R180 WeakPolarHBondContact O-CD 3.45Å; E176-R180 WeakPolarHBondContact O-CG 3.33Å; E176-R180 PolarHBondContact O-NE 2.97Å
181A49.5Very low83.2Confident156 Ų15686.1 Ų86.1100%1.28945%0.45SS*.  trans-88.20179.100000111.6

Retrieved 181 of 181 residues in 1100.4 ms (Link to these results)

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