A0A068B103_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A222YTD5), UniProt , Accession A0A068B103, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.4Very high98.2Very high96 Ų9636 Ų3667%0.67119%0.194SC*.  0148.90-53.90000107.6V102S1-V102 CarbonylContact C-O 3.54Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å
2H98Very high98.2Very high45 Ų4534.4 Ų34.421%0.20819%0.188CC..EExtended strand (participates in β ladder)trans-139163.7-178.2-67.5-77.2000109.9D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 2.88Å; H2-D28 IonicContact CG-OD2 3.67Å; H2-D28 IonicContact ND1-OD1 2.78Å; H2-D28 IonicContact ND1-OD2 2.63Å; H2-D28 PolarHBondContact ND1-OD2 3.24Å; H2-D101 CarbonylContact O-C 3.46Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.09Å; H2-V102 PolarHBondContact O-N 3.23Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å
3S98.5Very high98Very high13 Ų1336.6 Ų36.69%0.09119%0.192CC..EExtended strand (participates in β ladder)trans-139.4150.3-17961.40000112R5 V27 D28 C100 D101S3-R5 PolarHBondContact OG-NH1 3.23Å; S3-V27 CarbonylContact O-C 3.54Å; S3-V27 WeakPolarHBondContact O-CA 3.19Å; S3-D28 PolarHBondContact N-OD1 3.07Å; S3-D28 PolarHBondContact O-N 2.91Å; S3-D28 PolarHBondContact OG-OD1 3.23Å; S3-C100 CarbonylContact C-O 3.53Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; S3-D101 WeakPolarHBondContact CB-OD1 3.33Å
4M98.8Very high97.6Very high1 Ų138 Ų381%0.00520%0.204CC..EExtended strand (participates in β ladder)trans-124.2127.2167.8-171.5165.467.200108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.26Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.43Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; M4-C100 PolarHBondContact N-O 3.15Å; M4-C100 PolarHBondContact O-N 2.83Å; M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.56Å; M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.48Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.36Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å
5R98.7Very high97.2Very high60 Ų6041.4 Ų41.423%0.22625%0.252CS..EExtended strand (participates in β ladder)trans-133.8135.3179.7-68.2-175.5177.276.314.8111.1S3 F7 G25 Y26 M97 Y98 D101S3-R5 PolarHBondContact OG-NH1 3.23Å; R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; R5-Y26 PolarHBondContact N-O 2.87Å; R5-Y26 PolarHBondContact O-N 3.47Å; R5-M97 HydrophobicContact CG-SD 4.4Å; R5-Y98 WeakPolarHBondContact CA-O 3.2Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NH1-OD1 3.74Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 2.87Å; R5-D101 IonicContact NH2-OD2 3.84Å
6Y98.8Very high96.8Very high8 Ų852.3 Ų52.33%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-110.8140.3167.8-72.3-93.4000109.3M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.26Å; M4-Y6 HydrophobicContact CG-CE2 4.12Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; Y6-F8 HydrophobicContact CD1-CE1 4.21Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.02Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.43Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; Y6-V33 HydrophobicContact CE1-CG2 3.97Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CG-CE1 4.1Å; Y6-Y98 HydrophobicContact CG-CE2 4.18Å; Y6-Y98 AromaticContact CG-CZ 3.69Å; Y6-Y98 PolarHBondContact N-O 3.16Å; Y6-Y98 PolarHBondContact O-N 3.44Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å
7F98.8Very high96.5Very high79 Ų7952.6 Ų52.635%0.34631%0.306SS..EExtended strand (participates in β ladder)trans-126.1117.9177.4-58.1-95.7000108.9R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.41Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-A23 WeakPolarHBondContact O-CA 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 2.93Å; F7-V24 PolarHBondContact O-N 3.11Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CE2 4.48Å; F7-M96 CarbonylContact C-O 3.57Å; F7-M96 WeakPolarHBondContact CA-O 3.03Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.97Å
8F98.8Very high96.3Very high9 Ų954.9 Ų54.94%0.03931%0.313CS..EExtended strand (participates in β ladder)trans-108.1144.9176.1-61.5-5.9000109.4Y6 F21 I22 A23 V66 H69 Q95 M96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.21Å; F8-F21 HydrophobicContact CB-CE2 3.83Å; F8-F21 HydrophobicContact CB-CZ 3.92Å; F8-F21 HydrophobicContact CD1-CZ 4.22Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.71Å; F8-F21 HydrophobicContact CD2-CZ 3.71Å; F8-F21 HydrophobicContact CE2-CZ 4.26Å; F8-F21 HydrophobicContact CG-CE2 4.09Å; F8-F21 AromaticContact CG-CZ 3.69Å; F8-F21 HydrophobicContact CG-CZ 3.69Å; F8-I22 CarbonylContact C-O 3.54Å; F8-I22 WeakPolarHBondContact CA-O 3.22Å; F8-A23 HydrophobicContact CD1-CB 3.29Å; F8-A23 HydrophobicContact CE1-CB 3.39Å; F8-A23 HydrophobicContact CG-CB 4.2Å; F8-A23 HydrophobicContact CZ-CB 4.32Å; F8-V66 HydrophobicContact CZ-CG1 4.33Å; F8-H69 AromaticContact CD2-CD2 3.4Å; F8-H69 VanDerWaalsContact CD2-CD2 3.4Å; F8-H69 WeakPolarHBondContact CD2-CD2 3.43Å; F8-H69 AromaticContact CD2-CE1 3.95Å; F8-H69 AromaticContact CD2-CG 3.8Å; F8-H69 AromaticContact CD2-NE2 3.47Å; F8-H69 WeakPolarHBondContact CD2-NE2 3.03Å; F8-H69 HydrophobicContact CE2-CB 4.28Å; F8-H69 AromaticContact CE2-CD2 3.85Å; F8-H69 AromaticContact CE2-CG 3.73Å; F8-H69 AromaticContact CE2-ND1 3.95Å; F8-Q95 WeakPolarHBondContact O-CA 3.39Å; F8-M96 HydrophobicContact CB-CB 4.3Å; F8-M96 HydrophobicContact CB-CE 4.5Å; F8-M96 HydrophobicContact CD2-CE 3.14Å; F8-M96 HydrophobicContact CE2-CE 3.38Å; F8-M96 HydrophobicContact CG-CE 3.96Å; F8-M96 HydrophobicContact CZ-CE 4.33Å; F8-M96 PolarHBondContact N-O 2.85Å; F8-M96 PolarHBondContact O-N 3.24Å; F8-Y98 HydrophobicContact CD1-CE1 4.48Å; F8-Y98 HydrophobicContact CD2-CE1 4.32Å; F8-Y98 AromaticContact CE1-CE1 3.92Å; F8-Y98 HydrophobicContact CE1-CE1 3.92Å; F8-Y98 AromaticContact CE2-CE1 3.76Å; F8-Y98 HydrophobicContact CE2-CE1 3.76Å; F8-Y98 AromaticContact CZ-CE1 3.54Å; F8-Y98 HydrophobicContact CZ-CE1 3.54Å; F8-Y98 AromaticContact CZ-CZ 3.88Å; F8-Y98 VanDerWaalsContact CZ-OH 3.29Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.48Å
9T98.8Very high96.3Very high40 Ų4053.5 Ų53.525%0.24531%0.306CS..EExtended strand (participates in β ladder)trans-142.6121.2177.4-59.90000108.7V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.97Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; T9-I22 PolarHBondContact N-O 3.13Å; T9-I22 PolarHBondContact O-N 2.83Å; T9-T93 HydrophobicContact CG2-CG2 3.91Å; T9-I94 WeakPolarHBondContact CA-O 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å
10S98.6Very high96.4Very high1 Ų155.1 Ų55.11%0.00731%0.307CS..EExtended strand (participates in β ladder)trans-116.8121.7175.6-170.10000110R20 D73 L77 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.34Å; S10-D73 WeakPolarHBondContact CB-OD2 3.41Å; S10-L77 WeakPolarHBondContact OG-CD1 3.4Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; S10-I94 PolarHBondContact N-O 3.14Å; S10-I94 PolarHBondContact O-N 3.03Å
11V98.4Very high96.5Very high44 Ų4452.6 Ų52.627%0.26729%0.293SS..EExtended strand (participates in β ladder)trans-117.4115.5-176.6-174.20000109.3T9 P19 R20 T93T9-V11 HydrophobicContact CG2-CG2 3.97Å; V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.35Å; V11-P19 WeakPolarHBondContact O-CB 3.04Å; V11-R20 PolarHBondContact N-O 3.38Å; V11-R20 PolarHBondContact O-N 3.03Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å
12S97.8Very high96.7Very high17 Ų1749.8 Ų49.812%0.11927%0.27CS..  trans-70.2143173.676.20000110.8S91 H92S12-S91 WeakPolarHBondContact O-CB 3.36Å; S12-S91 PolarHBondContact O-OG 2.85Å; S12-H92 PolarHBondContact N-O 2.82Å; S12-H92 PolarHBondContact OG-N 2.94Å; S12-H92 PolarHBondContact OG-O 3.29Å
13R96Very high96.8Very high63 Ų6347.7 Ų47.724%0.23826%0.26CS..  trans-134.174.1-175.2-58.4178.8-73.6-168.6-6.3110.9G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 2.83Å; R13-R16 HydrophobicContact CB-CB 4.05Å; R13-R16 PolarHBondContact O-N 3.21Å; R13-E18 PolarHBondContact NE-O 2.72Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.42Å; R13-R20 VanDerWaalsContact CZ-CB 3.47Å; R13-D38 IonicContact CZ-OD1 3.81Å; R13-D38 IonicContact CZ-OD2 3.72Å; R13-D38 IonicContact NH1-OD1 3.62Å; R13-D38 PolarHBondContact NH1-OD1 3.22Å; R13-D38 IonicContact NH1-OD2 3.43Å; R13-D38 PolarHBondContact NH1-OD2 3.43Å; R13-D38 IonicContact NH2-OD1 3.48Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.57Å
14P91.9Very high96.8Very high56 Ų5648.1 Ų48.136%0.36426%0.262SS..THydrogen-bonded Turntrans-50.4129.1-178.2-25.833.4000112.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.77Å; P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.28Å
15G90.9Very high96.8Very high89 Ų8948 Ų4892%0.91826%0.262SS*.THydrogen-bonded Turntrans73.63.9-178.500000115.9R13R13-G15 PolarHBondContact O-N 2.83Å
16R91.7Very high96.8Very high215 Ų21548.5 Ų48.581%0.81126%0.264SS*.SBendtrans-125.521.9179.9-58.2-175.6179.7-171.9-0.3113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.05Å; R13-R16 PolarHBondContact O-N 3.21Å; P14-R16 PolarHBondContact O-N 2.77Å
17G91Very high96.8Very high59 Ų5948.1 Ų48.161%0.60826%0.262SS*.SBendtrans94.3-155.4177.900000113.6
18E93.4Very high96.7Very high94 Ų9446 Ų4644%0.43926%0.255SS..SBendtrans-69.3156.4-176.9-63.8-61.2162.400112.6R13 R20 R74R13-E18 PolarHBondContact NE-O 2.72Å; R13-E18 VanDerWaalsContact NE-O 3.12Å; R13-E18 PolarHBondContact NH2-O 3.42Å; E18-R20 PolarHBondContact O-N 3.36Å; E18-R74 VanDerWaalsContact CD-NH2 3.27Å; E18-R74 IonicContact OE1-CZ 3.75Å; E18-R74 IonicContact OE1-NE 3.18Å; E18-R74 IonicContact OE1-NH1 3.42Å; E18-R74 PolarHBondContact OE1-NH1 2.88Å; E18-R74 IonicContact OE1-NH2 2.91Å; E18-R74 PolarHBondContact OE1-NH2 2.84Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.46Å; E18-R74 IonicContact OE2-NE 3.21Å; E18-R74 PolarHBondContact OE2-NE 2.86Å; E18-R74 VanDerWaalsContact OE2-NE 3.08Å; E18-R74 IonicContact OE2-NH1 2.7Å; E18-R74 PolarHBondContact OE2-NH1 3.04Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 3.04Å; E18-R74 PolarHBondContact OE2-NH2 2.68Å; E18-R74 VanDerWaalsContact OE2-NH2 3.15Å
19P97Very high96.6Very high27 Ų2753.1 Ų53.118%0.17529%0.293CS..PPolyproline II helixtrans-52.3140.7172.1-25.334.8000112V11 R74 L77V11-P19 CarbonylContact O-C 3.55Å; V11-P19 WeakPolarHBondContact O-CA 3.35Å; V11-P19 WeakPolarHBondContact O-CB 3.04Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.28Å; P19-L77 HydrophobicContact CB-CD1 3.59Å; P19-L77 HydrophobicContact CG-CD1 3.59Å
20R98.2Very high96.6Very high86 Ų8653.9 Ų53.933%0.32530%0.298SS..EExtended strand (participates in β ladder)trans-80.4127.9170.9-169.3175.4178.6-179.2-1.7108.5S10 V11 R13 E18 I22 D36 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.26Å; S10-R20 WeakPolarHBondContact CA-O 3.34Å; V11-R20 PolarHBondContact N-O 3.38Å; V11-R20 PolarHBondContact O-N 3.03Å; R13-R20 VanDerWaalsContact CZ-CB 3.47Å; E18-R20 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; R20-D36 IonicContact CZ-OD1 2.83Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 3.5Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.95Å; R20-D36 IonicContact NH2-OD1 3.86Å; R20-D36 PolarHBondContact NH2-OD1 3.39Å; R20-D36 IonicContact NH2-OD2 2.81Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.41Å; R20-D38 IonicContact CZ-OD2 3.51Å; R20-D38 IonicContact NE-OD2 3.86Å; R20-D38 PolarHBondContact NE-OD2 2.93Å
21F98.7Very high96.6Very high2 Ų256.4 Ų56.41%0.00931%0.31CS..EExtended strand (participates in β ladder)trans-113.5128.4174.1179.5-92.1000110.6F8 T9 A23 F35 S37 V66 H69 S70 D73F8-F21 HydrophobicContact CB-CE2 3.83Å; F8-F21 HydrophobicContact CB-CZ 3.92Å; F8-F21 HydrophobicContact CD1-CZ 4.22Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.71Å; F8-F21 HydrophobicContact CD2-CZ 3.71Å; F8-F21 HydrophobicContact CE2-CZ 4.26Å; F8-F21 HydrophobicContact CG-CE2 4.09Å; F8-F21 AromaticContact CG-CZ 3.69Å; F8-F21 HydrophobicContact CG-CZ 3.69Å; T9-F21 WeakPolarHBondContact O-CA 3.4Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 4.02Å; F21-F35 AromaticContact CD1-CD1 3.74Å; F21-F35 HydrophobicContact CD1-CD1 3.74Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.42Å; F21-S37 PolarHBondContact N-OG 2.91Å; F21-S37 PolarHBondContact O-N 2.83Å; F21-S37 PolarHBondContact O-OG 2.82Å; F21-V66 HydrophobicContact CE1-CB 4.04Å; F21-H69 AromaticContact CE2-CD2 3.62Å; F21-H69 HydrophobicContact CZ-CB 4.47Å; F21-H69 AromaticContact CZ-CD2 3.91Å; F21-S70 VanDerWaalsContact CG-CB 3.43Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.37Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.34Å
22I98.8Very high96.6Very high38 Ų3854.3 Ų54.320%0.19530%0.297CS..EExtended strand (participates in β ladder)trans-124.8132.6174.8-58.4175.2000107.7F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.54Å; F8-I22 WeakPolarHBondContact CA-O 3.22Å; T9-I22 PolarHBondContact N-O 3.13Å; T9-I22 PolarHBondContact O-N 2.83Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å
23A98.8Very high96.6Very high1 Ų153.6 Ų53.61%0.00829%0.292CS..EExtended strand (participates in β ladder)trans-123137.3169.500000109.8F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.38Å; F8-A23 HydrophobicContact CD1-CB 3.29Å; F8-A23 HydrophobicContact CE1-CB 3.39Å; F8-A23 HydrophobicContact CG-CB 4.2Å; F8-A23 HydrophobicContact CZ-CB 4.32Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 4.02Å; A23-R34 CarbonylContact O-C 3.56Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.38Å; A23-F35 PolarHBondContact O-N 3.47Å; A23-V66 HydrophobicContact CB-CG1 4.06Å
24V98.9Very high96.7Very high21 Ų2153.7 Ų53.713%0.12729%0.292CS..EExtended strand (participates in β ladder)trans-134.1144172.5-63.90000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.02Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 2.93Å; F7-V24 PolarHBondContact O-N 3.11Å; I22-V24 HydrophobicContact CG2-CG1 4.33Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; V24-R34 HydrophobicContact CG1-CB 4.38Å; V24-R34 HydrophobicContact CG1-CG 4.09Å
25G98.8Very high97.1Very high0 Ų051.2 Ų51.20%028%0.276CS..EExtended strand (participates in β ladder)trans-119.8140.7177.100000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.45Å; G25-Q31 WeakPolarHBondContact O-CA 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.4Å; G25-F32 PolarHBondContact O-N 3.41Å; G25-V33 PolarHBondContact N-O 3.41Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.4Very high69 Ų6947.9 Ų47.927%0.27124%0.237SC..EExtended strand (participates in β ladder)trans-125.2139178-75-99.2000110.6M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.35Å; R5-Y26 PolarHBondContact N-O 2.87Å; R5-Y26 PolarHBondContact O-N 3.47Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.33Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CE2 4.48Å; V24-Y26 HydrophobicContact CB-CE2 4.23Å; V24-Y26 HydrophobicContact CG2-CD2 4.43Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; Y26-T30 WeakPolarHBondContact CA-O 3.22Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.26Å; Y26-Q31 HydrophobicContact CE2-CG 4.07Å
27V98.6Very high97.7Very high0 Ų038.6 Ų38.60%021%0.205CC..EExtended strand (participates in β ladder)trans-109.9119157.8175.10000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.54Å; S3-V27 WeakPolarHBondContact O-CA 3.19Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; V27-D29 PolarHBondContact O-N 2.78Å; V27-T30 PolarHBondContact N-O 3.26Å; V27-T30 WeakPolarHBondContact O-CB 3.49Å; V27-T30 PolarHBondContact O-N 3.25Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.36Å
28D97.2Very high98Very high36 Ų3639.5 Ų39.519%0.19320%0.196CC..THydrogen-bonded Turntrans49-124.4-164.3-55.9-40.2000110.4H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.41Å; H2-D28 IonicContact CE1-OD2 2.88Å; H2-D28 IonicContact CG-OD2 3.67Å; H2-D28 IonicContact ND1-OD1 2.78Å; H2-D28 IonicContact ND1-OD2 2.63Å; H2-D28 PolarHBondContact ND1-OD2 3.24Å; S3-D28 PolarHBondContact N-OD1 3.07Å; S3-D28 PolarHBondContact O-N 2.91Å; S3-D28 PolarHBondContact OG-OD1 3.23Å
29D96.3Very high98.2Very high158 Ų15836.5 Ų36.585%0.84519%0.187SC*.THydrogen-bonded Turntrans-94.39.7178.4-59.5-51.5000113.1V27V27-D29 PolarHBondContact O-N 2.78Å
30T97.9Very high98.2Very high56 Ų5640.6 Ų40.634%0.34422%0.223SC..EExtended strand (participates in β ladder)trans-102.9113.3-176.9-57.70000111.2Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.22Å; V27-T30 PolarHBondContact N-O 3.26Å; V27-T30 WeakPolarHBondContact O-CB 3.49Å; V27-T30 PolarHBondContact O-N 3.25Å; T30-F32 PolarHBondContact O-N 3.22Å; T30-A48 HydrophobicContact CG2-CB 4.43Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å
31Q98.4Very high98Very high54 Ų5439.2 Ų39.225%0.25223%0.227SC..EExtended strand (participates in β ladder)trans-67125.4172.4-167.5-176.7-8.100110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.33Å; G25-Q31 WeakPolarHBondContact O-CA 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.03Å; Y26-Q31 HydrophobicContact CE1-CB 3.56Å; Y26-Q31 HydrophobicContact CE1-CG 4.27Å; Y26-Q31 HydrophobicContact CE2-CB 4.26Å; Y26-Q31 HydrophobicContact CE2-CG 4.07Å; Q31-V33 PolarHBondContact NE2-O 2.96Å; Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.48Å; Q31-R47 CarbonylContact O-C 3.54Å
32F98.6Very high97.9Very high0 Ų043.2 Ų43.20%025%0.245CC..EExtended strand (participates in β ladder)trans-116.8-22-177.576.6-82.5000114.2M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact SD-CZ 4.43Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.43Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.4Å; G25-F32 PolarHBondContact O-N 3.41Å; V27-F32 HydrophobicContact CG2-CD1 3.91Å; V27-F32 HydrophobicContact CG2-CE1 3.96Å; T30-F32 PolarHBondContact O-N 3.22Å; F32-R47 PolarHBondContact O-N 3.14Å; F32-A48 HydrophobicContact CB-CB 4.16Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.04Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.31Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å
33V98.7Very high97.8Very high1 Ų148.8 Ų48.81%0.00626%0.264CS..EExtended strand (participates in β ladder)trans-140.7155.1176.8-72.50000112.8Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.97Å; V24-V33 WeakPolarHBondContact CA-O 3.21Å; G25-V33 PolarHBondContact N-O 3.41Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.96Å; V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.18Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.13Å; V33-E45 WeakPolarHBondContact CA-O 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å
34R98.7Very high97.8Very high65 Ų6549.1 Ų49.125%0.24527%0.265CS..EExtended strand (participates in β ladder)trans-147.2140.3172.8-179.117617584.26.4111.4A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.56Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.38Å; V24-R34 HydrophobicContact CG1-CG 4.09Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 2.57Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 3.37Å; R34-R47 HydrophobicContact CB-CG 3.87Å
35F98.8Very high97.8Very high4 Ų451 Ų512%0.01827%0.273CS..EExtended strand (participates in β ladder)trans-125.6145.2163.8176.2-85.3000109.9F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.74Å; F21-F35 HydrophobicContact CD1-CD1 3.74Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CE1-CD1 4.05Å; F21-F35 HydrophobicContact CE1-CE1 4.42Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å; A23-F35 HydrophobicContact CB-CB 4.23Å; A23-F35 PolarHBondContact N-O 3.38Å; A23-F35 PolarHBondContact O-N 3.47Å; F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.37Å; F35-Q42 WeakPolarHBondContact CE2-O 3.31Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; F35-R43 WeakPolarHBondContact CD2-O 3.29Å; F35-M44 HydrophobicContact CB-CE 4.24Å; F35-M44 HydrophobicContact CB-SD 3.94Å; F35-V66 HydrophobicContact CB-CG2 3.95Å; F35-V66 HydrophobicContact CD1-CB 4.43Å; F35-V66 HydrophobicContact CD1-CG2 4.01Å; F35-V66 HydrophobicContact CD2-CG2 3.34Å; F35-V66 HydrophobicContact CE1-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG2 3.73Å; F35-V66 HydrophobicContact CG-CB 4.25Å; F35-V66 HydrophobicContact CG-CG2 3.49Å; F35-V66 VanDerWaalsContact CG-CG2 3.49Å; F35-V66 HydrophobicContact CZ-CG2 4.24Å; F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.96Å
36D98.6Very high97.8Very high20 Ų2053.3 Ų53.311%0.10729%0.288CS..EExtended strand (participates in β ladder)trans-140.6121.4173.9-161.8-32.6000109.5R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.83Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 3.5Å; R20-D36 PolarHBondContact NE-OD1 3Å; R20-D36 IonicContact NE-OD2 3.95Å; R20-D36 IonicContact NH2-OD1 3.86Å; R20-D36 PolarHBondContact NH2-OD1 3.39Å; R20-D36 IonicContact NH2-OD2 2.81Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 3.68Å; R34-D36 PolarHBondContact NH2-OD2 2.57Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.13Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å; D36-A39 HydrophobicContact CB-CB 4.14Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.13Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S98.1Very high97.7Very high19 Ų1955.8 Ų55.813%0.13330%0.297CS..THydrogen-bonded Turntrans-65.7-21.8-179.5670000113F21 Q42F21-S37 PolarHBondContact N-OG 2.91Å; F21-S37 PolarHBondContact O-N 2.83Å; F21-S37 PolarHBondContact O-OG 2.82Å; S37-Q42 PolarHBondContact O-NE2 3.05Å
38D97.3Very high97.6Very high78 Ų7856 Ų5642%0.41730%0.299SS..THydrogen-bonded Turntrans-87.6-7.2178-72.71.7000112.4R13 R20 D36R13-D38 IonicContact CZ-OD1 3.81Å; R13-D38 IonicContact CZ-OD2 3.72Å; R13-D38 IonicContact NH1-OD1 3.62Å; R13-D38 PolarHBondContact NH1-OD1 3.22Å; R13-D38 IonicContact NH1-OD2 3.43Å; R13-D38 PolarHBondContact NH1-OD2 3.43Å; R13-D38 IonicContact NH2-OD1 3.48Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 3.57Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.41Å; R20-D38 IonicContact CZ-OD2 3.51Å; R20-D38 IonicContact NE-OD2 3.86Å; R20-D38 PolarHBondContact NE-OD2 2.93Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 3.13Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å
39A97.2Very high97.6Very high31 Ų3159.4 Ų59.426%0.25632%0.323SS..SBendtrans-71.2146.8175.900000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.14Å; D36-A39 WeakPolarHBondContact O-CB 3.19Å; D36-A39 PolarHBondContact O-N 3.13Å; D36-A39 VanDerWaalsContact O-N 3.12Å; A39-S41 VanDerWaalsContact C-N 3.29Å; A39-S41 PolarHBondContact O-N 2.92Å; A39-Q42 WeakPolarHBondContact O-CG 3.31Å; A39-Q42 PolarHBondContact O-N 3.26Å
40A96.3Very high97.6Very high114 Ų11452.6 Ų52.694%0.94229%0.285SS*.SBendtrans-63-34-18000000113.4
41S93.9Very high97.6Very high56 Ų5650 Ų5039%0.39227%0.269SS..SBendtrans-74.5-33.7178.657.20000112.3A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.29Å; A39-S41 PolarHBondContact O-N 2.92Å; S41-R43 PolarHBondContact O-N 3.42Å; S41-E45 PolarHBondContact OG-OE1 2.86Å; S41-E45 VanDerWaalsContact OG-OE1 3.1Å
42Q96.4Very high97.5Very high86 Ų8653.5 Ų53.540%0.40229%0.286SS..  trans40.953.4-168.4-58.1-174.4-28.800111.7F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.46Å; F35-Q42 HydrophobicContact CE2-CB 4.37Å; F35-Q42 WeakPolarHBondContact CE2-O 3.31Å; F35-Q42 HydrophobicContact CZ-CB 4.38Å; S37-Q42 PolarHBondContact O-NE2 3.05Å; A39-Q42 WeakPolarHBondContact O-CG 3.31Å; A39-Q42 PolarHBondContact O-N 3.26Å; Q42-K67 WeakPolarHBondContact O-CE 3.48Å; Q42-K67 PolarHBondContact O-NZ 2.91Å
43R98.1Very high97.3Very high155 Ų15559.2 Ų59.259%0.58531%0.312SS*.SBendtrans-124.7156.8178-75.5-177.5175.2172.2-3.6110.7F35 S41 T63F35-R43 WeakPolarHBondContact CD2-O 3.29Å; S41-R43 PolarHBondContact O-N 3.42Å; R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.21Å
44M98.4Very high97.3Very high8 Ų859.8 Ų59.84%0.03932%0.315CS..  trans-69.4127.5165.7-171.864.783.800108.3V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.69Å; V33-M44 HydrophobicContact CG1-CG 4.18Å; V33-M44 HydrophobicContact CG1-SD 4.41Å; V33-M44 HydrophobicContact CG2-SD 4.13Å; F35-M44 HydrophobicContact CB-CE 4.24Å; F35-M44 HydrophobicContact CB-SD 3.94Å; M44-W59 HydrophobicContact CB-CE3 4.25Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.98Å; M44-E62 HydrophobicContact CB-CB 4.06Å; M44-E62 HydrophobicContact CE-CB 4.4Å; M44-E62 HydrophobicContact CG-CB 4.05Å; M44-T63 PolarHBondContact N-OG1 2.88Å; M44-V66 HydrophobicContact CE-CB 4.45Å; M44-V66 HydrophobicContact CE-CG1 3.4Å; M44-V66 VanDerWaalsContact CE-CG1 3.4Å; M44-V66 HydrophobicContact CE-CG2 4.29Å
45E98.3Very high97.2Very high61 Ų6158 Ų5829%0.28532%0.317SS..EExtended strand (participates in β ladder)trans-117.5139.4-174.3-66.2175.6167.300110.7V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.34Å; R34-E45 PolarHBondContact N-O 2.71Å; R34-E45 PolarHBondContact O-N 3.37Å; S41-E45 PolarHBondContact OG-OE1 2.86Å; S41-E45 VanDerWaalsContact OG-OE1 3.1Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.77Å
46P98.3Very high97.2Very high48 Ų4861.9 Ų61.931%0.31234%0.342SS..EExtended strand (participates in β ladder)trans-66.1145.4173.828.4-34.3000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.57Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.05Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.38Å
47R98.3Very high97.1Very high121 Ų12167.6 Ų67.646%0.45737%0.369SS..  trans-128.9-0.1175.1-60.1-64.6170.1175.4-2.7113.3Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.25Å; Q31-R47 HydrophobicContact CG-CG 4.48Å; Q31-R47 CarbonylContact O-C 3.54Å; F32-R47 PolarHBondContact O-N 3.14Å; R34-R47 HydrophobicContact CB-CG 3.87Å; E45-R47 IonicContact OE2-CZ 3.65Å; E45-R47 IonicContact OE2-NH2 2.72Å; E45-R47 PolarHBondContact OE2-NH2 2.77Å
48A97Very high97.1Very high6 Ų667.5 Ų67.55%0.0537%0.366CS..SBendtrans-137.4145.3172.400000110.7T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.43Å; F32-A48 HydrophobicContact CB-CB 4.16Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.89Å; A48-I51 WeakPolarHBondContact O-CG2 3.48Å; A48-I51 PolarHBondContact O-N 3.12Å
49P96.7Very high97.2Very high107 Ų10765.7 Ų65.770%0.69535%0.353SS*.G310 helixtrans-59.9-36.9-176-2634.8000114I51 E52P49-I51 PolarHBondContact O-N 3.32Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.13Å
50W96.3Very high97.2Very high15 Ų1568.3 Ų68.36%0.05736%0.362CS..G310 helixtrans-70.5-13.2-176.154.4-105.9000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.27Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.83Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.14Å; F32-W50 AromaticContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CH2 3.73Å; F32-W50 HydrophobicContact CD2-CZ3 4.04Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.21Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.23Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 4.04Å; A48-W50 PolarHBondContact O-N 2.89Å; W50-Q53 WeakPolarHBondContact O-CG 3.48Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.77Å; W50-Y170 HydrophobicContact CZ3-CD1 3.77Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.68Å; W50-Y170 HydrophobicContact CZ3-CG 3.68Å; W50-N173 HydrophobicContact CB-CB 4.42Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å
51I97.6Very high97.3Very high0 Ų066.5 Ų66.50%034%0.335CS..G310 helixtrans-88-19.2173.8-164.570.7000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.2Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.31Å; V33-I51 HydrophobicContact CG1-CG1 4.3Å; P46-I51 HydrophobicContact CB-CG2 3.57Å; A48-I51 WeakPolarHBondContact O-CG2 3.48Å; A48-I51 PolarHBondContact O-N 3.12Å; P49-I51 PolarHBondContact O-N 3.32Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.27Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.82Å; I51-Y58 HydrophobicContact CD1-CE1 4.12Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.68Å; I51-W59 HydrophobicContact CG1-CZ2 3.95Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E96.1Very high97.5Very high129 Ų12965.2 Ų65.260%0.60332%0.323SS*.THydrogen-bonded Turntrans-65-19.9-177.7-63.4-178.5-169.400113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.05Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.13Å; E52-E54 PolarHBondContact O-N 3.17Å
53Q95.4Very high97.6Very high119 Ų11961.7 Ų61.756%0.55631%0.307SS*.THydrogen-bonded Turntrans-72.7-12.517570.1-176.144.900113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.48Å; I51-Q53 PolarHBondContact O-N 3.45Å; I51-Q53 VanDerWaalsContact O-N 3.13Å; Q53-N173 PolarHBondContact NE2-ND2 3.13Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.08Å
54E97.4Very high97.6Very high13 Ų1361.2 Ų61.26%0.06131%0.305CS..SBendtrans-67.4139.4175.3-65.1-60.3161.400111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.27Å; I51-E54 WeakPolarHBondContact O-CB 3.46Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.82Å; E52-E54 PolarHBondContact O-N 3.17Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.98Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; E54-W59 PolarHBondContact O-NE1 2.82Å; E54-R169 IonicContact OE1-CZ 3.56Å; E54-R169 IonicContact OE1-NE 3.37Å; E54-R169 PolarHBondContact OE1-NE 2.98Å; E54-R169 IonicContact OE1-NH2 2.84Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.62Å; E54-R169 IonicContact OE2-NE 2.68Å; E54-R169 PolarHBondContact OE2-NE 2.75Å; E54-R169 IonicContact OE2-NH2 3.68Å; E54-R169 PolarHBondContact OE2-NH2 3.43Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å; E54-N173 VanDerWaalsContact OE1-ND2 3.12Å
55G97.2Very high97.6Very high29 Ų2964.4 Ų64.430%0.29932%0.322SS..  trans-69.9166.7-175.700000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.23Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.76Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.42Å
56P97.5Very high97.6Very high84 Ų8461.7 Ų61.755%0.54531%0.31SS..Hα-helixtrans-58-32.3-179.823.7-32.5000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.46Å; P56-W59 PolarHBondContact O-N 3.15Å; P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.06Å
57E97.9Very high97.6Very high141 Ų14163.1 Ų63.166%0.65931%0.311SS*.Hα-helixtrans-62.5-36178.4-62.476.5-167.700112.3G55 Q61G55-E57 PolarHBondContact O-N 3.23Å; E57-Q61 VanDerWaalsContact O-CB 3.28Å; E57-Q61 WeakPolarHBondContact O-CB 3.26Å; E57-Q61 PolarHBondContact O-N 3.1Å
58Y97.9Very high97.6Very high17 Ų1760.2 Ų60.27%0.06731%0.313CS..Hα-helixtrans-63.5-51.9174.7169.7-96.8000110.2I51 E54 G55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.12Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.15Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.98Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CG 4.18Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 2.76Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.46Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.04Å; Y58-Q61 PolarHBondContact O-N 2.91Å; Y58-E62 HydrophobicContact CD1-CG 4.41Å; Y58-E62 HydrophobicContact CD2-CG 4.12Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.69Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.35Å; Y58-E62 WeakPolarHBondContact O-CG 3.49Å; Y58-E62 PolarHBondContact O-N 2.7Å; Y58-W166 AromaticContact CD2-CH2 3.49Å; Y58-W166 HydrophobicContact CD2-CH2 3.49Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.49Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.39Å; Y58-W166 AromaticContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CZ2 4.36Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 2.81Å
59W98.4Very high97.6Very high39 Ų3962 Ų6215%0.14832%0.32CS..Hα-helixtrans-63-38.4-178.7-63.8111.5000113V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.06Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; M44-W59 HydrophobicContact CB-CE3 4.25Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.98Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.38Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.68Å; I51-W59 HydrophobicContact CG1-CZ2 3.95Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.37Å; I51-W59 WeakPolarHBondContact O-CZ2 3.41Å; E54-W59 PolarHBondContact O-NE1 2.82Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.42Å; P56-W59 PolarHBondContact O-N 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.32Å; W59-T63 PolarHBondContact O-OG1 2.63Å
60D98.3Very high97.6Very high86 Ų8657.6 Ų57.646%0.4629%0.292SS..Hα-helixtrans-69.3-37.9176.1-78.9-17.3000112.1P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.37Å; P56-D60 PolarHBondContact O-N 3.06Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.04Å; D60-R64 WeakPolarHBondContact O-CB 3.3Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.31Å; D60-R64 PolarHBondContact O-N 2.78Å; D60-R64 VanDerWaalsContact O-N 3.1Å; D60-R64 PolarHBondContact O-NE 3.03Å; D60-R64 VanDerWaalsContact O-NE 3.16Å
61Q97.9Very high97.7Very high76 Ų7662 Ų6236%0.35531%0.313SS..Hα-helixtrans-68.2-48.5175.2-173.961.652.800111.2E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.28Å; E57-Q61 WeakPolarHBondContact O-CB 3.26Å; E57-Q61 PolarHBondContact O-N 3.1Å; Y58-Q61 PolarHBondContact O-N 2.91Å; Q61-T63 VanDerWaalsContact C-N 3.33Å; Q61-T63 PolarHBondContact O-N 3.21Å; Q61-R64 PolarHBondContact O-N 2.83Å; Q61-R64 VanDerWaalsContact O-N 3.15Å; Q61-N65 PolarHBondContact NE2-OD1 2.82Å; Q61-N65 PolarHBondContact O-N 3.27Å; Q61-N65 PolarHBondContact O-ND2 3.17Å; Q61-N65 PolarHBondContact O-OD1 2.81Å
62E98.1Very high97.7Very high30 Ų3065.4 Ų65.414%0.1433%0.334CS..Hα-helixtrans-62.1-42.1179.5-71.5-599500111.5M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.06Å; M44-E62 HydrophobicContact CE-CB 4.4Å; M44-E62 HydrophobicContact CG-CB 4.05Å; Y58-E62 HydrophobicContact CD1-CG 4.41Å; Y58-E62 HydrophobicContact CD2-CG 4.12Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.69Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.35Å; Y58-E62 WeakPolarHBondContact O-CG 3.49Å; Y58-E62 PolarHBondContact O-N 2.7Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 3.4Å; E62-N65 PolarHBondContact O-N 2.97Å; E62-N65 PolarHBondContact OE1-ND2 3.13Å; E62-V66 WeakPolarHBondContact O-CG2 3.24Å; E62-V66 PolarHBondContact O-N 3.16Å
63T98.6Very high97.7Very high12 Ų1259.5 Ų59.57%0.07431%0.307CS..Hα-helixtrans-61.1-42.7174.7-62.70000111.7R43 M44 W59 Q61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.49Å; R43-T63 HydrophobicContact CG-CG2 4.21Å; M44-T63 PolarHBondContact N-OG1 2.88Å; W59-T63 WeakPolarHBondContact O-CB 3.36Å; W59-T63 PolarHBondContact O-N 3.32Å; W59-T63 PolarHBondContact O-OG1 2.63Å; Q61-T63 VanDerWaalsContact C-N 3.33Å; Q61-T63 PolarHBondContact O-N 3.21Å; T63-V66 WeakPolarHBondContact O-CG2 3.43Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 2.84Å; T63-K67 VanDerWaalsContact O-N 3.11Å
64R98.4Very high97.8Very high145 Ų14559.1 Ų59.155%0.54730%0.3SS..Hα-helixtrans-65.2-42.4177-78.9-178-69.1146.60.8111.6D60 Q61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.3Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.31Å; D60-R64 PolarHBondContact O-N 2.78Å; D60-R64 VanDerWaalsContact O-N 3.1Å; D60-R64 PolarHBondContact O-NE 3.03Å; D60-R64 VanDerWaalsContact O-NE 3.16Å; Q61-R64 PolarHBondContact O-N 2.83Å; Q61-R64 VanDerWaalsContact O-N 3.15Å; E62-R64 VanDerWaalsContact C-N 3.35Å; E62-R64 PolarHBondContact O-N 3.4Å; R64-K67 PolarHBondContact O-N 2.98Å; R64-A68 WeakPolarHBondContact O-CB 3.46Å; R64-A68 PolarHBondContact O-N 2.81Å
65N97.6Very high97.8Very high74 Ų7462.9 Ų62.940%0.39632%0.324SS..Hα-helixtrans-59.6-51.2179.4-70.2-15.1000111.5Q61 E62 K67 A68 H69Q61-N65 PolarHBondContact NE2-OD1 2.82Å; Q61-N65 PolarHBondContact O-N 3.27Å; Q61-N65 PolarHBondContact O-ND2 3.17Å; Q61-N65 PolarHBondContact O-OD1 2.81Å; E62-N65 PolarHBondContact O-N 2.97Å; E62-N65 PolarHBondContact OE1-ND2 3.13Å; N65-K67 VanDerWaalsContact C-N 3.34Å; N65-K67 PolarHBondContact O-N 2.7Å; N65-A68 PolarHBondContact O-N 3.47Å; N65-H69 PolarHBondContact O-N 3.06Å
66V98.1Very high97.8Very high4 Ų464.5 Ų64.52%0.02433%0.326CS..Hα-helixtrans-69.3-30.2-179.6-63.30000113.2F8 F21 A23 F35 M44 E62 T63 S70F8-V66 HydrophobicContact CZ-CG1 4.33Å; F21-V66 HydrophobicContact CE1-CB 4.04Å; A23-V66 HydrophobicContact CB-CG1 4.06Å; F35-V66 HydrophobicContact CB-CG2 3.95Å; F35-V66 HydrophobicContact CD1-CB 4.43Å; F35-V66 HydrophobicContact CD1-CG2 4.01Å; F35-V66 HydrophobicContact CD2-CG2 3.34Å; F35-V66 HydrophobicContact CE1-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG2 3.73Å; F35-V66 HydrophobicContact CG-CB 4.25Å; F35-V66 HydrophobicContact CG-CG2 3.49Å; F35-V66 VanDerWaalsContact CG-CG2 3.49Å; F35-V66 HydrophobicContact CZ-CG2 4.24Å; M44-V66 HydrophobicContact CE-CB 4.45Å; M44-V66 HydrophobicContact CE-CG1 3.4Å; M44-V66 VanDerWaalsContact CE-CG1 3.4Å; M44-V66 HydrophobicContact CE-CG2 4.29Å; E62-V66 WeakPolarHBondContact O-CG2 3.24Å; E62-V66 PolarHBondContact O-N 3.16Å; T63-V66 WeakPolarHBondContact O-CG2 3.43Å; V66-S70 WeakPolarHBondContact O-CB 3.22Å; V66-S70 PolarHBondContact O-N 3.5Å
67K98.2Very high97.8Very high79 Ų7961 Ų6134%0.34330%0.302SS..Hα-helixtrans-69-38.8171.6-76.6-174.7-179.3-1740112.5F35 Q42 T63 R64 N65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.96Å; Q42-K67 WeakPolarHBondContact O-CE 3.48Å; Q42-K67 PolarHBondContact O-NZ 2.91Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.12Å; T63-K67 PolarHBondContact O-N 2.84Å; T63-K67 VanDerWaalsContact O-N 3.11Å; R64-K67 PolarHBondContact O-N 2.98Å; N65-K67 VanDerWaalsContact C-N 3.34Å; N65-K67 PolarHBondContact O-N 2.7Å; K67-S70 PolarHBondContact O-OG 3.42Å; K67-Q71 PolarHBondContact O-N 3.03Å
68A98.1Very high97.8Very high60 Ų6056 Ų5650%0.49629%0.289SS..Hα-helixtrans-64.2-45.1174.200000110.4R64 N65 S70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.46Å; R64-A68 PolarHBondContact O-N 2.81Å; N65-A68 PolarHBondContact O-N 3.47Å; A68-S70 PolarHBondContact O-N 2.98Å; A68-Q71 PolarHBondContact O-N 2.04Å; A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-OG1 3Å
69H97.6Very high97.7Very high42 Ų4257.4 Ų57.419%0.19430%0.3CS..Hα-helixtrans-62.3-40.2177.8-163.592.3000112.6F8 F21 N65 Q71 T72 D73 M96F8-H69 AromaticContact CD2-CD2 3.4Å; F8-H69 VanDerWaalsContact CD2-CD2 3.4Å; F8-H69 WeakPolarHBondContact CD2-CD2 3.43Å; F8-H69 AromaticContact CD2-CE1 3.95Å; F8-H69 AromaticContact CD2-CG 3.8Å; F8-H69 AromaticContact CD2-NE2 3.47Å; F8-H69 WeakPolarHBondContact CD2-NE2 3.03Å; F8-H69 HydrophobicContact CE2-CB 4.28Å; F8-H69 AromaticContact CE2-CD2 3.85Å; F8-H69 AromaticContact CE2-CG 3.73Å; F8-H69 AromaticContact CE2-ND1 3.95Å; F21-H69 AromaticContact CE2-CD2 3.62Å; F21-H69 HydrophobicContact CZ-CB 4.47Å; F21-H69 AromaticContact CZ-CD2 3.91Å; N65-H69 PolarHBondContact O-N 3.06Å; H69-Q71 PolarHBondContact O-N 3.34Å; H69-T72 WeakPolarHBondContact O-CA 3.43Å; H69-T72 WeakPolarHBondContact O-CB 3.44Å; H69-T72 PolarHBondContact O-N 2.98Å; H69-D73 IonicContact CD2-OD1 3.02Å; H69-D73 IonicContact CD2-OD2 4Å; H69-D73 IonicContact NE2-OD1 3.08Å; H69-D73 PolarHBondContact NE2-OD1 2.84Å; H69-D73 IonicContact NE2-OD2 3.23Å; H69-D73 PolarHBondContact O-N 2.86Å; H69-M96 VanDerWaalsContact CE1-CE 3.45Å; H69-M96 WeakPolarHBondContact CE1-CE 2.92Å; H69-M96 VanDerWaalsContact CE1-SD 3.55Å
70S97.5Very high97.7Very high16 Ų1656.1 Ų56.111%0.11230%0.296CS..Hα-helixtrans-62.5-29.9177.376.50000113.4F21 V66 K67 A68 R74F21-S70 VanDerWaalsContact CG-CB 3.43Å; V66-S70 WeakPolarHBondContact O-CB 3.22Å; V66-S70 PolarHBondContact O-N 3.5Å; K67-S70 PolarHBondContact O-OG 3.42Å; A68-S70 PolarHBondContact O-N 2.98Å; S70-R74 WeakPolarHBondContact O-CB 3.02Å; S70-R74 PolarHBondContact O-N 2.96Å; S70-R74 VanDerWaalsContact O-N 3.13Å
71Q97.6Very high97.6Very high106 Ų10655.6 Ų55.650%0.49529%0.287SS..Hα-helixtrans-73.2-36.8172.3-62.3-48.6-63.100112.1K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 3.03Å; A68-Q71 PolarHBondContact O-N 2.04Å; H69-Q71 PolarHBondContact O-N 3.34Å; Q71-R74 WeakPolarHBondContact O-CB 3.07Å; Q71-R74 PolarHBondContact O-N 2.98Å; Q71-V75 PolarHBondContact O-N 2.84Å
72T97.4Very high97.6Very high72 Ų7254 Ų5444%0.44229%0.291SS..Hα-helixtrans-59.9-51.9171.9-58.50000110.6A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.48Å; A68-T72 PolarHBondContact O-OG1 3Å; H69-T72 WeakPolarHBondContact O-CA 3.43Å; H69-T72 WeakPolarHBondContact O-CB 3.44Å; H69-T72 PolarHBondContact O-N 2.98Å; T72-R74 PolarHBondContact O-N 2.65Å; T72-V75 WeakPolarHBondContact O-CA 3.19Å; T72-V75 WeakPolarHBondContact O-CB 3.34Å; T72-V75 PolarHBondContact O-N 3.37Å; T72-D76 WeakPolarHBondContact CG2-OD2 3.47Å; T72-D76 PolarHBondContact O-N 2.92Å
73D97.1Very high97.6Very high6 Ų655.4 Ų55.43%0.03230%0.295CS..Hα-helixtrans-58.8-35.6178.7-82.4-4.1000112.9S10 F21 H69 V75 D76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.41Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.37Å; F21-D73 VanDerWaalsContact CE2-OD2 3.22Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.34Å; H69-D73 IonicContact CD2-OD1 3.02Å; H69-D73 IonicContact CD2-OD2 4Å; H69-D73 IonicContact NE2-OD1 3.08Å; H69-D73 PolarHBondContact NE2-OD1 2.84Å; H69-D73 IonicContact NE2-OD2 3.23Å; H69-D73 PolarHBondContact O-N 2.86Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 3.48Å; D73-D76 PolarHBondContact O-N 3.12Å; D73-L77 WeakPolarHBondContact O-CB 3.44Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 2.87Å
74R96.8Very high97.6Very high110 Ų11058 Ų5842%0.41531%0.305SS..Hα-helixtrans-60.3-43.7174.6174.3-170.2167.6155.917.5111.5E18 P19 S70 Q71 T72E18-R74 VanDerWaalsContact CD-NH2 3.27Å; E18-R74 IonicContact OE1-CZ 3.75Å; E18-R74 IonicContact OE1-NE 3.18Å; E18-R74 IonicContact OE1-NH1 3.42Å; E18-R74 PolarHBondContact OE1-NH1 2.88Å; E18-R74 IonicContact OE1-NH2 2.91Å; E18-R74 PolarHBondContact OE1-NH2 2.84Å; E18-R74 WeakPolarHBondContact OE2-CD 3.44Å; E18-R74 IonicContact OE2-CZ 3.46Å; E18-R74 IonicContact OE2-NE 3.21Å; E18-R74 PolarHBondContact OE2-NE 2.86Å; E18-R74 VanDerWaalsContact OE2-NE 3.08Å; E18-R74 IonicContact OE2-NH1 2.7Å; E18-R74 PolarHBondContact OE2-NH1 3.04Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 3.04Å; E18-R74 PolarHBondContact OE2-NH2 2.68Å; E18-R74 VanDerWaalsContact OE2-NH2 3.15Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.28Å; S70-R74 WeakPolarHBondContact O-CB 3.02Å; S70-R74 PolarHBondContact O-N 2.96Å; S70-R74 VanDerWaalsContact O-N 3.13Å; Q71-R74 WeakPolarHBondContact O-CB 3.07Å; Q71-R74 PolarHBondContact O-N 2.98Å; T72-R74 PolarHBondContact O-N 2.65Å
75V97.4Very high97.5Very high93 Ų9358.3 Ų58.356%0.56432%0.317SS*.Hα-helixtrans-69.9-41177.3175.30000110.4Q71 T72 D73 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.84Å; T72-V75 WeakPolarHBondContact O-CA 3.19Å; T72-V75 WeakPolarHBondContact O-CB 3.34Å; T72-V75 PolarHBondContact O-N 3.37Å; D73-V75 VanDerWaalsContact C-N 3.32Å; D73-V75 PolarHBondContact O-N 3.48Å; V75-L77 PolarHBondContact O-N 3.12Å; V75-G78 PolarHBondContact O-N 2.98Å; V75-G78 VanDerWaalsContact O-N 3.16Å; V75-T79 PolarHBondContact O-N 2.75Å; V75-T79 PolarHBondContact O-OG1 3.42Å
76D97.7Very high97.4Very high62 Ų6257.6 Ų57.633%0.33231%0.311SS..Hα-helixtrans-67.9-35-178.6-71-19.9000112.2T72 D73 G78 T79 L80 I94T72-D76 WeakPolarHBondContact CG2-OD2 3.47Å; T72-D76 PolarHBondContact O-N 2.92Å; D73-D76 PolarHBondContact O-N 3.12Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.25Å; D76-T79 PolarHBondContact O-N 3.4Å; D76-T79 VanDerWaalsContact O-N 3.09Å; D76-L80 WeakPolarHBondContact O-CB 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.15Å; D76-L80 PolarHBondContact O-N 2.88Å; D76-I94 HydrophobicContact CB-CD1 3.77Å
77L97.8Very high97.3Very high10 Ų1061 Ų615%0.05234%0.335CS..Hα-helixtrans-57-39.8171.5-82165.5000111.9S10 P19 D73 V75 R81 H92 I94 Y117S10-L77 WeakPolarHBondContact OG-CD1 3.4Å; P19-L77 HydrophobicContact CB-CD1 3.59Å; P19-L77 HydrophobicContact CG-CD1 3.59Å; D73-L77 WeakPolarHBondContact O-CB 3.44Å; D73-L77 VanDerWaalsContact O-CG 3.28Å; D73-L77 WeakPolarHBondContact O-CG 3.41Å; D73-L77 PolarHBondContact O-N 2.87Å; V75-L77 PolarHBondContact O-N 3.12Å; L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 3.24Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.79Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L77-Y117 HydrophobicContact CD2-CE2 4.4Å
78G96.2Very high97Very high37 Ų3763.8 Ų63.838%0.38135%0.35SS..Hα-helixtrans-69.8-39.9174.900000112.7V75 D76 G82V75-G78 PolarHBondContact O-N 2.98Å; V75-G78 VanDerWaalsContact O-N 3.16Å; D76-G78 VanDerWaalsContact C-N 3.26Å; D76-G78 PolarHBondContact O-N 3.25Å; G78-G82 PolarHBondContact O-N 2.86Å
79T97.6Very high96.7Very high47 Ų4765.2 Ų65.229%0.28836%0.361SS..Hα-helixtrans-65.5-49.5178.6-610000111.7V75 D76 R81 G82 Y83V75-T79 PolarHBondContact O-N 2.75Å; V75-T79 PolarHBondContact O-OG1 3.42Å; D76-T79 PolarHBondContact O-N 3.4Å; D76-T79 VanDerWaalsContact O-N 3.09Å; T79-R81 PolarHBondContact O-N 3.49Å; T79-G82 WeakPolarHBondContact O-CA 3.23Å; T79-G82 PolarHBondContact O-N 3.2Å; T79-G82 VanDerWaalsContact O-N 3.08Å; T79-Y83 HydrophobicContact CG2-CD1 4.41Å; T79-Y83 HydrophobicContact CG2-CD2 4.44Å; T79-Y83 HydrophobicContact CG2-CE1 3.86Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 3.38Å
80L97.9Very high96.5Very high12 Ų1264.2 Ų64.26%0.06336%0.362CS..Hα-helixtrans-62.9-43.1179.9-69.8173.4000111.3D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.15Å; D76-L80 PolarHBondContact O-N 2.88Å; L80-G82 PolarHBondContact O-N 2.95Å; L80-Y83 HydrophobicContact CD2-CD2 4.34Å; L80-Y83 PolarHBondContact O-N 3.09Å; L80-Y84 HydrophobicContact CD2-CE2 4.39Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 3.19Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.64Å; L80-Y117 HydrophobicContact CB-CD1 4.47Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.09Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.8Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; L80-Y122 HydrophobicContact CD2-CD2 4.27Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å
81R96.8Very high96.5Very high75 Ų7566.9 Ų66.928%0.28338%0.381SS..Hα-helixtrans-53.5-41.2172.9-173.4-175.268.9-17810.8111.7L77 T79 N85 Q86 E88L77-R81 VanDerWaalsContact O-CB 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.4Å; L77-R81 PolarHBondContact O-N 3.24Å; T79-R81 PolarHBondContact O-N 3.49Å; R81-N85 PolarHBondContact O-N 3.29Å; R81-N85 VanDerWaalsContact O-N 3.12Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.92Å; R81-E88 IonicContact CZ-OE1 3.63Å; R81-E88 IonicContact NH1-OE1 3.66Å; R81-E88 IonicContact NH2-OE1 2.77Å; R81-E88 PolarHBondContact NH2-OE1 3.28Å
82G97.1Very high96.5Very high43 Ų4362.5 Ų62.544%0.44336%0.36SS..Hα-helixtrans-65.6-44.8174.400000113.2G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.86Å; T79-G82 WeakPolarHBondContact O-CA 3.23Å; T79-G82 PolarHBondContact O-N 3.2Å; T79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.95Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.77Å; G82-N85 PolarHBondContact O-N 3.05Å
83Y97.9Very high96.6Very high58 Ų5860.7 Ų60.723%0.22735%0.349CS..Hα-helixtrans-60.5-37178.4-69.8-5000112.8T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.41Å; T79-Y83 HydrophobicContact CG2-CD2 4.44Å; T79-Y83 HydrophobicContact CG2-CE1 3.86Å; T79-Y83 HydrophobicContact CG2-CE2 3.89Å; T79-Y83 PolarHBondContact O-N 3.38Å; L80-Y83 HydrophobicContact CD2-CD2 4.34Å; L80-Y83 PolarHBondContact O-N 3.09Å; Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD1-CD1 4.33Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.28Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; Y83-K145 PolarHBondContact OH-NZ 3.36Å
84Y97.8Very high96.6Very high68 Ų6861 Ų6127%0.26735%0.35SS..THydrogen-bonded Turntrans-92.94.3179.7-68.5-73.3000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.39Å; L80-Y84 VanDerWaalsContact O-CD2 3.25Å; L80-Y84 WeakPolarHBondContact O-CD2 3.38Å; L80-Y84 PolarHBondContact O-N 3.19Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 2.77Å; Y84-Q86 PolarHBondContact O-N 3.25Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.46Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 2.98Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.18Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; Y84-A138 HydrophobicContact CD1-CB 4.32Å; Y84-A138 HydrophobicContact CE1-CB 3.72Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å
85N96.9Very high96.7Very high151 Ų15159.7 Ų59.781%0.80735%0.349SS*.THydrogen-bonded Turntrans5139.9-177.1-59.5-57.8000113.3R81 G82R81-N85 PolarHBondContact O-N 3.29Å; R81-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-N 3.05Å
86Q96.9Very high96.8Very high59 Ų5956 Ų5628%0.27633%0.326SS..  trans-87.5152.7-176.4-71.6166.6-32.300112R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.47Å; R81-Q86 PolarHBondContact O-N 2.92Å; Y84-Q86 PolarHBondContact O-N 3.25Å; Q86-H92 PolarHBondContact NE2-CE1 3.09Å; Q86-H92 PolarHBondContact OE1-CE1 2.8Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.86Å; Q86-Y117 PolarHBondContact OE1-OH 3.43Å; Q86-D118 PolarHBondContact NE2-OD2 2.92Å
87S95Very high96.8Very high76 Ų7654.5 Ų54.553%0.53132%0.317SS..  trans-72.6152.4-178.9740000113A89 G90S87-A89 PolarHBondContact O-N 2.86Å; S87-G90 PolarHBondContact O-N 2.88Å
88E91.3Very high96.9Very high137 Ų13755.7 Ų55.764%0.6432%0.321SS*.THydrogen-bonded Turntrans-69-19.3176.8-53.1-156.3126.200114.5P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 IonicContact CZ-OE1 3.63Å; R81-E88 IonicContact NH1-OE1 3.66Å; R81-E88 IonicContact NH2-OE1 2.77Å; R81-E88 PolarHBondContact NH2-OE1 3.28Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.41Å
89A92.3Very high97Very high89 Ų8953.9 Ų53.974%0.73630%0.303SS*.THydrogen-bonded Turntrans-77.6-14.1179.200000113S87S87-A89 PolarHBondContact O-N 2.86Å
90G93.4Very high97Very high21 Ų2151.7 Ų51.722%0.21629%0.289CS..  trans-76.5135.7-179.500000112.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.28Å; S87-G90 PolarHBondContact O-N 2.88Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.41Å; G90-H92 PolarHBondContact O-CD2 2.85Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å
91S97.3Very high97.1Very high72 Ų7252.5 Ų52.550%0.50329%0.294SS..  trans-84.1132.7164.5179.80000108.5S12S12-S91 WeakPolarHBondContact O-CB 3.36Å; S12-S91 PolarHBondContact O-OG 2.85Å
92H98.3Very high97.2Very high15 Ų1549 Ų497%0.06928%0.281CS..  trans-131.4151.9-174.9-64.1-71.9000110.1S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.82Å; S12-H92 PolarHBondContact OG-N 2.94Å; S12-H92 PolarHBondContact OG-O 3.29Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; Q86-H92 PolarHBondContact NE2-CE1 3.09Å; Q86-H92 PolarHBondContact OE1-CE1 2.8Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.23Å; Q86-H92 PolarHBondContact OE1-ND1 2.86Å; G90-H92 PolarHBondContact O-CD2 2.85Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.22Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 IonicContact CE1-OD2 2.86Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 3.15Å; H92-D118 IonicContact ND1-OD1 2.69Å; H92-D118 IonicContact ND1-OD2 3.04Å; H92-D118 PolarHBondContact ND1-OD2 3.46Å
93T98.6Very high97.2Very high33 Ų3347.1 Ų47.120%0.20226%0.262CS..EExtended strand (participates in β ladder)trans-128.3128.3-175.8-57.80000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.91Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.29Å; S10-T93 WeakPolarHBondContact O-CA 3.49Å; V11-T93 HydrophobicContact CG2-CG2 4.08Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; T93-Y117 WeakPolarHBondContact O-CA 3.18Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 2.82Å
94I98.7Very high97Very high12 Ų1250.2 Ų50.26%0.06229%0.288CS..EExtended strand (participates in β ladder)trans-99.9135.2163.4-63.7174.4000107.6T9 S10 D76 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.41Å; S10-I94 PolarHBondContact N-O 3.14Å; S10-I94 PolarHBondContact O-N 3.03Å; D76-I94 HydrophobicContact CB-CD1 3.77Å; L77-I94 HydrophobicContact CB-CD1 4.42Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.79Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.09Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.64Å; I94-A116 WeakPolarHBondContact CA-O 3.36Å; I94-Y117 HydrophobicContact CG1-CD2 3.94Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å
95Q98.8Very high96.9Very high83 Ų8351.2 Ų51.239%0.38830%0.298SS..EExtended strand (participates in β ladder)trans-125.4140.1169.7-61.5174.9-90.800109F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.39Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-D115 CarbonylContact O-C 3.47Å; Q95-D115 VanDerWaalsContact O-CA 3.32Å; Q95-D115 WeakPolarHBondContact O-CA 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.23Å; Q95-A116 PolarHBondContact O-N 2.94Å
96M98.4Very high96.8Very high17 Ų1744.6 Ų44.68%0.08427%0.266CS..EExtended strand (participates in β ladder)trans-131.1136.2175.7179.7-179.688.500109.3F7 F8 H69 Y98 Q113 Q114 D115F7-M96 CarbonylContact C-O 3.57Å; F7-M96 WeakPolarHBondContact CA-O 3.03Å; F8-M96 HydrophobicContact CB-CB 4.3Å; F8-M96 HydrophobicContact CB-CE 4.5Å; F8-M96 HydrophobicContact CD2-CE 3.14Å; F8-M96 HydrophobicContact CE2-CE 3.38Å; F8-M96 HydrophobicContact CG-CE 3.96Å; F8-M96 HydrophobicContact CZ-CE 4.33Å; F8-M96 PolarHBondContact N-O 2.85Å; F8-M96 PolarHBondContact O-N 3.24Å; H69-M96 VanDerWaalsContact CE1-CE 3.45Å; H69-M96 WeakPolarHBondContact CE1-CE 2.92Å; H69-M96 VanDerWaalsContact CE1-SD 3.55Å; M96-Y98 HydrophobicContact CE-CD1 3.29Å; M96-Y98 HydrophobicContact CE-CE1 3.35Å; M96-Y98 HydrophobicContact CE-CG 4.35Å; M96-Y98 HydrophobicContact CG-CD1 4.42Å; M96-Y98 HydrophobicContact SD-CD1 4.43Å; M96-Q113 PolarHBondContact SD-NE2 2.94Å; M96-Q114 CarbonylContact C-O 3.48Å; M96-Q114 WeakPolarHBondContact CA-O 3.29Å; M96-D115 WeakPolarHBondContact CG-OD1 3.47Å
97M98.6Very high96.8Very high29 Ų2949.7 Ų49.714%0.14328%0.283CS..EExtended strand (participates in β ladder)trans-125.5127.4170-174.5-78.8-64.100109.3R5 Y6 F7 Y112 Q113 Q114R5-M97 HydrophobicContact CG-SD 4.4Å; Y6-M97 WeakPolarHBondContact O-CA 3.45Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.63Å; F7-M97 HydrophobicContact CE1-CB 4.11Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CG-CG 4.46Å; F7-M97 HydrophobicContact CZ-CG 3.97Å; M97-Y112 HydrophobicContact CE-CD1 4.07Å; M97-Y112 HydrophobicContact CE-CG 4.2Å; M97-Y112 HydrophobicContact SD-CG 4.45Å; M97-Q113 CarbonylContact O-C 3.6Å; M97-Q113 WeakPolarHBondContact O-CA 3.03Å; M97-Q114 HydrophobicContact CE-CB 4.4Å; M97-Q114 HydrophobicContact CE-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-OE1 3.28Å; M97-Q114 PolarHBondContact N-O 2.86Å; M97-Q114 PolarHBondContact O-N 3.14Å
98Y98.6Very high96.9Very high35 Ų3548.5 Ų48.514%0.13727%0.27CS..EExtended strand (participates in β ladder)trans-143.6156.9174.772.7-81000110.9R5 Y6 F8 M96 Y112 Q113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.2Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.82Å; Y6-Y98 HydrophobicContact CD2-CE2 3.82Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CG-CE1 4.1Å; Y6-Y98 HydrophobicContact CG-CE2 4.18Å; Y6-Y98 AromaticContact CG-CZ 3.69Å; Y6-Y98 PolarHBondContact N-O 3.16Å; Y6-Y98 PolarHBondContact O-N 3.44Å; Y6-Y98 VanDerWaalsContact O-N 3.13Å; F8-Y98 HydrophobicContact CD1-CE1 4.48Å; F8-Y98 HydrophobicContact CD2-CE1 4.32Å; F8-Y98 AromaticContact CE1-CE1 3.92Å; F8-Y98 HydrophobicContact CE1-CE1 3.92Å; F8-Y98 AromaticContact CE2-CE1 3.76Å; F8-Y98 HydrophobicContact CE2-CE1 3.76Å; F8-Y98 AromaticContact CZ-CE1 3.54Å; F8-Y98 HydrophobicContact CZ-CE1 3.54Å; F8-Y98 AromaticContact CZ-CZ 3.88Å; F8-Y98 VanDerWaalsContact CZ-OH 3.29Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.48Å; M96-Y98 HydrophobicContact CE-CD1 3.29Å; M96-Y98 HydrophobicContact CE-CE1 3.35Å; M96-Y98 HydrophobicContact CE-CG 4.35Å; M96-Y98 HydrophobicContact CG-CD1 4.42Å; M96-Y98 HydrophobicContact SD-CD1 4.43Å; Y98-Y112 WeakPolarHBondContact CA-O 3.32Å; Y98-Y112 VanDerWaalsContact CB-O 3.31Å; Y98-Y112 WeakPolarHBondContact CB-O 3.44Å; Y98-Q113 VanDerWaalsContact CB-OE1 3.23Å; Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.6Very high97.2Very high0 Ų047.3 Ų47.30%027%0.268CS..EExtended strand (participates in β ladder)trans161.9-177.1-173.800000114M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.17Å; G99-Y112 PolarHBondContact N-O 3.13Å; G99-Y112 VanDerWaalsContact N-O 3.16Å; G99-Y112 WeakPolarHBondContact O-CD2 3.33Å; G99-Y112 PolarHBondContact O-N 3.44Å; G99-L159 WeakPolarHBondContact O-CD2 3.5Å
100C98.8Very high97.5Very high0 Ų047 Ų470%025%0.247CC..EExtended strand (participates in β ladder)trans-138.3145.6-179.552.60000111.5S3 M4 L108 R110 C163S3-C100 CarbonylContact C-O 3.53Å; S3-C100 WeakPolarHBondContact CA-O 3.48Å; M4-C100 PolarHBondContact N-O 3.15Å; M4-C100 PolarHBondContact O-N 2.83Å; C100-L108 HydrophobicContact CB-CD1 3.59Å; C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.19Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.33Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.36Å
101D98.6Very high97.7Very high30 Ų3046.1 Ų46.116%0.1624%0.239CC..EExtended strand (participates in β ladder)trans-104.4138.7167-63.1-27.3000109.3H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.46Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; S3-D101 WeakPolarHBondContact CB-OD1 3.33Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NH1-OD1 3.74Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 2.87Å; R5-D101 IonicContact NH2-OD2 3.84Å; D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 2.81Å; D101-R110 HydrophobicContact CB-CB 4.39Å; D101-R110 PolarHBondContact N-O 2.88Å; D101-R110 PolarHBondContact O-N 2.84Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.36Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 2.83Å
102V98.5Very high97.8Very high2 Ų244.4 Ų44.41%0.01222%0.222CC..EExtended strand (participates in β ladder)trans-121.6144.2175.9-60.90000112.2S1 H2 R107 V164 L167S1-V102 CarbonylContact C-O 3.54Å; S1-V102 WeakPolarHBondContact CA-O 3.47Å; S1-V102 WeakPolarHBondContact CB-O 3.26Å; H2-V102 HydrophobicContact CB-CG2 4.05Å; H2-V102 PolarHBondContact N-O 3.09Å; H2-V102 PolarHBondContact O-N 3.23Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.16Å; V102-R107 WeakPolarHBondContact CB-O 3.41Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 4Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.23Å
103G97.4Very high97.8Very high3 Ų344.3 Ų44.33%0.03122%0.221CC..  trans-75.1175.1176.900000112.4D105 G106 R107 L109G103-D105 PolarHBondContact O-N 3.48Å; G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 3.24Å; G103-R107 PolarHBondContact N-O 3.42Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å
104P95.1Very high97.8Very high122 Ų12246.4 Ų46.479%0.79223%0.229SC*.THydrogen-bonded Turntrans-59.3-25.3173.7-22.633.9000113.6G106P104-G106 PolarHBondContact O-N 2.87Å
105D94.8Very high97.8Very high89 Ų8947.1 Ų47.148%0.47623%0.233SC..THydrogen-bonded Turntrans-82.13.9173.870.1-16.9000113.2G103 R107G103-D105 PolarHBondContact O-N 3.48Å; D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 2.75Å; D105-R107 IonicContact OD2-NE 3.42Å; D105-R107 IonicContact OD2-NH1 3.43Å; D105-R107 PolarHBondContact OD2-NH1 3.29Å
106G93.9Very high97.8Very high13 Ų1344 Ų4413%0.13422%0.221CC..SBendtrans72.52-178.900000114.4G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 3.24Å; P104-G106 PolarHBondContact O-N 2.87Å; G106-V164 WeakPolarHBondContact O-CG1 3.33Å; G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 3.29Å; G106-R168 PolarHBondContact O-NH2 3.5Å
107R97.1Very high97.8Very high166 Ų16643.8 Ų43.863%0.62622%0.22SC*.  trans-77.8151.8179.2-66.2-170.8176.9107.4-5.1111.1V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.16Å; V102-R107 WeakPolarHBondContact CB-O 3.41Å; G103-R107 PolarHBondContact N-O 3.42Å; D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.9Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.31Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 2.75Å; D105-R107 IonicContact OD2-NE 3.42Å; D105-R107 IonicContact OD2-NH1 3.43Å; D105-R107 PolarHBondContact OD2-NH1 3.29Å; R107-L109 PolarHBondContact O-N 3.36Å
108L98.3Very high97.8Very high50 Ų5045.5 Ų45.526%0.26223%0.229SC..EExtended strand (participates in β ladder)trans-57.2125.3173.7-175.570000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.59Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; L108-L129 HydrophobicContact CD2-CD1 4.11Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.89Å
109L97.9Very high97.8Very high113 Ų11346.6 Ų46.659%0.59225%0.252SS*.EExtended strand (participates in β ladder)trans-96.1-41.3167.8-68.7177.9000110.9D101 G103 R107D101-L109 HydrophobicContact CB-CB 4.4Å; D101-L109 PolarHBondContact O-N 2.81Å; G103-L109 VanDerWaalsContact CA-CD1 3.49Å; R107-L109 PolarHBondContact O-N 3.36Å
110R98.1Very high97.8Very high81 Ų8154.3 Ų54.331%0.30629%0.285SS..EExtended strand (participates in β ladder)trans-157.3139.6-176.4-175.1167.7-178.8122.82.7111.8C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.56Å; C100-R110 VanDerWaalsContact CA-O 3.3Å; C100-R110 WeakPolarHBondContact CA-O 3.19Å; D101-R110 HydrophobicContact CB-CB 4.39Å; D101-R110 PolarHBondContact N-O 2.88Å; D101-R110 PolarHBondContact O-N 2.84Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; R110-Y112 HydrophobicContact CB-CE2 4.18Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.45Å; R110-Y112 HydrophobicContact CG-CD2 4.37Å; R110-Y112 HydrophobicContact CG-CE1 4.12Å; R110-Y112 HydrophobicContact CG-CE2 3.83Å; R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 3.96Å; R110-E127 IonicContact NH1-OE1 3.29Å; R110-E127 PolarHBondContact NH1-OE1 3.16Å; R110-E127 IonicContact NH1-OE2 3.57Å; R110-E127 PolarHBondContact NH1-OE2 2.85Å; R110-E127 VanDerWaalsContact NH2-CG 3.35Å; R110-E127 IonicContact NH2-OE1 3.68Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å
111G98.5Very high97.8Very high4 Ų460.8 Ų60.84%0.04132%0.32CS..EExtended strand (participates in β ladder)trans-106.7154.6167.600000111.6G99G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.17Å
112Y98.6Very high97.8Very high36 Ų3659.8 Ų59.814%0.14131%0.314CS..EExtended strand (participates in β ladder)trans-133.7139.9-179.4-57.2-94000110.8M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.07Å; M97-Y112 HydrophobicContact CE-CG 4.2Å; M97-Y112 HydrophobicContact SD-CG 4.45Å; Y98-Y112 WeakPolarHBondContact CA-O 3.32Å; Y98-Y112 VanDerWaalsContact CB-O 3.31Å; Y98-Y112 WeakPolarHBondContact CB-O 3.44Å; G99-Y112 PolarHBondContact N-O 3.13Å; G99-Y112 VanDerWaalsContact N-O 3.16Å; G99-Y112 WeakPolarHBondContact O-CD2 3.33Å; G99-Y112 PolarHBondContact O-N 3.44Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.36Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 2.83Å; R110-Y112 HydrophobicContact CB-CE2 4.18Å; R110-Y112 VanDerWaalsContact CD-OH 3.31Å; R110-Y112 WeakPolarHBondContact CD-OH 3.45Å; R110-Y112 HydrophobicContact CG-CD2 4.37Å; R110-Y112 HydrophobicContact CG-CE1 4.12Å; R110-Y112 HydrophobicContact CG-CE2 3.83Å
113Q98.5Very high97.8Very high13 Ų1359.9 Ų59.96%0.06131%0.314CS..EExtended strand (participates in β ladder)trans-148.9116.5160.3173.775.325.900106.2M96 M97 Y98 D115 A124 L125 W132 L155M96-Q113 PolarHBondContact SD-NE2 2.94Å; M97-Q113 CarbonylContact O-C 3.6Å; M97-Q113 WeakPolarHBondContact O-CA 3.03Å; Y98-Q113 VanDerWaalsContact CB-OE1 3.23Å; Q113-D115 PolarHBondContact NE2-OD1 3.05Å; Q113-A124 WeakPolarHBondContact O-CA 3.31Å; Q113-L125 HydrophobicContact CB-CB 3.84Å; Q113-L125 HydrophobicContact CB-CD2 4.24Å; Q113-L125 PolarHBondContact O-N 3.45Å; Q113-W132 HydrophobicContact CG-CH2 4.22Å; Q113-W132 HydrophobicContact CG-CZ3 4.18Å; Q113-L155 HydrophobicContact CB-CD1 4.1Å; Q113-L155 HydrophobicContact CG-CD1 3.79Å
114Q98.6Very high97.9Very high77 Ų7761 Ų6136%0.3632%0.323SS..EExtended strand (participates in β ladder)trans-140.8127.7-176.8-62.7178.5-5.900109.5M96 M97 A124M96-Q114 CarbonylContact C-O 3.48Å; M96-Q114 WeakPolarHBondContact CA-O 3.29Å; M97-Q114 HydrophobicContact CE-CB 4.4Å; M97-Q114 HydrophobicContact CE-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-OE1 3.28Å; M97-Q114 PolarHBondContact N-O 2.86Å; M97-Q114 PolarHBondContact O-N 3.14Å; Q114-A124 HydrophobicContact CG-CB 4Å
115D98.7Very high98Very high27 Ų2755.7 Ų55.714%0.14429%0.288CS..EExtended strand (participates in β ladder)trans-116.8141.9178.5-53.9-4.7000109.3Q95 M96 Q113 Y122 I123 W146Q95-D115 CarbonylContact O-C 3.47Å; Q95-D115 VanDerWaalsContact O-CA 3.32Å; Q95-D115 WeakPolarHBondContact O-CA 3.45Å; M96-D115 WeakPolarHBondContact CG-OD1 3.47Å; Q113-D115 PolarHBondContact NE2-OD1 3.05Å; D115-Y122 WeakPolarHBondContact O-CA 3.14Å; D115-Y122 WeakPolarHBondContact O-CB 3.36Å; D115-Y122 PolarHBondContact O-N 2.95Å; D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.29Å; D115-W146 VanDerWaalsContact OD2-CH2 3.29Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.4Å
116A98.8Very high98.2Very high18 Ų1853.5 Ų53.515%0.14928%0.276CS..EExtended strand (participates in β ladder)trans-129.9148.5176.800000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.36Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.23Å; Q95-A116 PolarHBondContact O-N 2.94Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å
117Y98.8Very high98.4Very high12 Ų1259.4 Ų59.45%0.04730%0.301CS..EExtended strand (participates in β ladder)trans-128127177.4-172.7-120.2000110.4L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.4Å; L80-Y117 HydrophobicContact CB-CD1 4.47Å; L80-Y117 HydrophobicContact CB-CD2 4.18Å; L80-Y117 HydrophobicContact CB-CE1 4.09Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.49Å; L80-Y117 HydrophobicContact CD1-CD2 3.48Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.48Å; L80-Y117 HydrophobicContact CD1-CE2 3.8Å; L80-Y117 HydrophobicContact CD1-CG 3.96Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.44Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.5Å; Y84-Y117 HydrophobicContact CD2-CE1 3.5Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.5Å; Y84-Y117 AromaticContact CE2-CD1 3.51Å; Y84-Y117 HydrophobicContact CE2-CD1 3.51Å; Y84-Y117 AromaticContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CE1 3.85Å; Y84-Y117 HydrophobicContact CE2-CG 4.46Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Q86-Y117 PolarHBondContact OE1-OH 3.43Å; H92-Y117 HydrophobicContact CB-CE2 3.9Å; H92-Y117 WeakPolarHBondContact CB-OH 3.22Å; H92-Y117 VanDerWaalsContact CG-OH 3.28Å; H92-Y117 AromaticContact ND1-CZ 3.99Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; T93-Y117 WeakPolarHBondContact O-CA 3.18Å; T93-Y117 WeakPolarHBondContact O-CD2 3.41Å; I94-Y117 HydrophobicContact CG1-CD2 3.94Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å; Y117-G119 PolarHBondContact O-N 3.26Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 2.91Å; Y117-K120 PolarHBondContact O-N 3.3Å
118D98.3Very high98.5Very high64 Ų6455.3 Ų55.334%0.34229%0.291SS..THydrogen-bonded Turntrans49.739.3-175.8-67.2-20.5000113.2Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.92Å; H92-D118 WeakPolarHBondContact CA-OD1 3.28Å; H92-D118 IonicContact CE1-OD2 2.86Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 3.15Å; H92-D118 IonicContact ND1-OD1 2.69Å; H92-D118 IonicContact ND1-OD2 3.04Å; H92-D118 PolarHBondContact ND1-OD2 3.46Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 2.82Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.46Å
119G97.6Very high98.5Very high59 Ų5953.3 Ų53.361%0.60828%0.281SS*.THydrogen-bonded Turntrans77.610.4177.200000115.2Y117Y117-G119 PolarHBondContact O-N 3.26Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.5Very high98.5Very high162 Ų16255.7 Ų55.770%0.70428%0.282SS*.EExtended strand (participates in β ladder)trans-116.3146.8174.8-63179.9-178.2177.10110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.49Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.29Å; Y117-K120 PolarHBondContact N-O 2.91Å; Y117-K120 PolarHBondContact O-N 3.3Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 3.46Å; K120-Y122 PolarHBondContact O-N 3.37Å
121D98.7Very high98.5Very high135 Ų13553.7 Ų53.772%0.72228%0.28SS*.EExtended strand (participates in β ladder)trans-52.5135.8173.7-63.2-11.7000110.4A135D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å
122Y98.8Very high98.5Very high9 Ų954 Ų544%0.03528%0.28CS..EExtended strand (participates in β ladder)trans-113.6-65177.3-178-109.4000110.2L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.27Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.53Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.49Å; Y84-Y122 HydrophobicContact CE2-CD2 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.04Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.22Å; D115-Y122 WeakPolarHBondContact O-CA 3.14Å; D115-Y122 WeakPolarHBondContact O-CB 3.36Å; D115-Y122 PolarHBondContact O-N 2.95Å; K120-Y122 PolarHBondContact O-N 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.25Å; Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.42Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.11Å
123I98.8Very high98.5Very high4 Ų456 Ų562%0.02130%0.296CS..EExtended strand (participates in β ladder)trans-147.7142.6178.4-163171.8000110.7D115 W132 T133 T142 Q143 W146D115-I123 HydrophobicContact CB-CG2 4.09Å; D115-I123 PolarHBondContact N-O 2.89Å; D115-I123 PolarHBondContact O-N 3.29Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.19Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å
124A98.8Very high98.5Very high27 Ų2756.4 Ų56.422%0.22330%0.302CS..EExtended strand (participates in β ladder)trans-134.9139.1179.600000111.7Q113 Q114 W132 T133Q113-A124 WeakPolarHBondContact O-CA 3.31Å; Q114-A124 HydrophobicContact CG-CB 4Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.28Å; A124-T133 PolarHBondContact N-O 2.9Å; A124-T133 PolarHBondContact O-N 2.63Å
125L98.9Very high98.5Very high11 Ų1155.6 Ų55.66%0.05831%0.308CS..EExtended strand (participates in β ladder)trans-72.7128.4169.3-175.367.8000108.9Q113 L129 W132 A152 L155 L159Q113-L125 HydrophobicContact CB-CB 3.84Å; Q113-L125 HydrophobicContact CB-CD2 4.24Å; Q113-L125 PolarHBondContact O-N 3.45Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.72Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-L155 HydrophobicContact CD2-CB 4.25Å; L125-L155 HydrophobicContact CD2-CD1 4.43Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å
126N98.8Very high98.5Very high43 Ų4357 Ų5723%0.2332%0.315CS..  trans-73.2163.9178.7-66.3-27.6000111.3D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.09Å; N126-L129 PolarHBondContact O-N 3.15Å; N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-OG 3.1Å; N126-W132 PolarHBondContact ND2-N 2.87Å; N126-W132 PolarHBondContact ND2-O 2.84Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127E97.9Very high98.5Very high137 Ų13762.4 Ų62.464%0.6434%0.339SS*.THydrogen-bonded Turntrans-61.6-22.4-176.6-45.8-169.2175.100113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 3.96Å; R110-E127 IonicContact NH1-OE1 3.29Å; R110-E127 PolarHBondContact NH1-OE1 3.16Å; R110-E127 IonicContact NH1-OE2 3.57Å; R110-E127 PolarHBondContact NH1-OE2 2.85Å; R110-E127 VanDerWaalsContact NH2-CG 3.35Å; R110-E127 IonicContact NH2-OE1 3.68Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å; E127-L129 PolarHBondContact O-N 2.98Å
128D97.9Very high98.4Very high79 Ų7962.3 Ų62.342%0.42234%0.341SS..THydrogen-bonded Turntrans-71.2-8175.168.94.4000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 3.49Å; N126-D128 VanDerWaalsContact O-N 3.09Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 3.33Å; D128-R130 PolarHBondContact OD1-N 3.47Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.87Å; D128-S131 PolarHBondContact OD1-OG 2.65Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.12Å
129L98.3Very high98.4Very high9 Ų959.2 Ų59.25%0.04733%0.325CS..SBendtrans52.431.3-175.6-52.3-178.2000113.1L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.11Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.72Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; N126-L129 PolarHBondContact O-N 3.15Å; E127-L129 PolarHBondContact O-N 2.98Å; L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.78Å; L129-R156 HydrophobicContact CD1-CG 3.99Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.37Å
130R98.1Very high98.5Very high163 Ų16359.3 Ų59.362%0.61531%0.309SS*.SBendtrans-137.6-31.6-174.1-71.8169.3-171.5-952112.7D128D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.4Å; D128-R130 PolarHBondContact O-N 3.33Å; D128-R130 PolarHBondContact OD1-N 3.47Å
131S98.3Very high98.5Very high39 Ų3954.7 Ų54.727%0.27329%0.291SS..  trans-117.5164.9-177.564.50000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.42Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.84Å; N126-S131 PolarHBondContact ND2-OG 3.1Å; D128-S131 VanDerWaalsContact CG-OG 3.23Å; D128-S131 PolarHBondContact OD1-N 2.87Å; D128-S131 PolarHBondContact OD1-OG 2.65Å; D128-S131 VanDerWaalsContact OD1-OG 3.12Å; D128-S131 WeakPolarHBondContact OD2-CB 3.45Å; D128-S131 PolarHBondContact OD2-OG 3.12Å
132W98.8Very high98.5Very high11 Ų1149.1 Ų49.14%0.04226%0.262CS..EExtended strand (participates in β ladder)trans-121.2147.8-176.2-61.194.5000110.9Q113 I123 A124 L125 N126 Q143 W146 V151 A152 L155Q113-W132 HydrophobicContact CG-CH2 4.22Å; Q113-W132 HydrophobicContact CG-CZ3 4.18Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.28Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.11Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.92Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; N126-W132 PolarHBondContact ND2-N 2.87Å; N126-W132 PolarHBondContact ND2-O 2.84Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.18Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.44Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.41Å; W132-W146 HydrophobicContact CZ2-CE3 3.41Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.41Å; W132-W146 AromaticContact CZ2-CZ3 3.92Å; W132-W146 HydrophobicContact CZ2-CZ3 3.92Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W132-A152 HydrophobicContact CZ2-CB 4.18Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å
133T98.8Very high98.4Very high77 Ų7750.6 Ų50.647%0.47227%0.269SS..EExtended strand (participates in β ladder)trans-108.9116.1164.5-65.60000108.5I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 2.9Å; A124-T133 PolarHBondContact O-N 2.63Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.7Very high98.4Very high22 Ų2257.4 Ų57.418%0.18230%0.295CS..EExtended strand (participates in β ladder)trans-95.4133.5174.300000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.35Å
135A98.6Very high98.4Very high59 Ų5961.5 Ų61.549%0.48831%0.308SS..SBendtrans-75.9-31.2-175.500000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.26Å; D121-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 WeakPolarHBondContact O-CB 3.45Å; Y122-A135 PolarHBondContact O-N 2.89Å
136D98.3Very high98.4Very high57 Ų5763.9 Ų63.931%0.30532%0.316SS..SBendtrans-150.8-175-178.367.326.9000113.2Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 2.98Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.18Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.86Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 2.89Å; D136-A139 PolarHBondContact O-N 3.37Å; D136-A139 PolarHBondContact OD1-N 3.23Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 2.74Å
137M98Very high98.4Very high131 Ų13166.1 Ų66.165%0.64533%0.325SS*.Hα-helixtrans-64.8-29.5-179.3-67.1-59-58.900113.7Q140M137-Q140 PolarHBondContact SD-OE1 3.19Å
138A97.8Very high98.4Very high10 Ų1063.8 Ų63.88%0.08333%0.329CS..Hα-helixtrans-72.4-45.5175.700000109.9Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CD1-CB 4.32Å; Y84-A138 HydrophobicContact CE1-CB 3.72Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 3.25Å; D136-A138 VanDerWaalsContact C-N 3.29Å; D136-A138 PolarHBondContact O-N 2.86Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.31Å; D136-A138 PolarHBondContact OD1-N 2.89Å; A138-Q140 VanDerWaalsContact C-N 3.25Å; A138-Q140 PolarHBondContact O-N 3.39Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.21Å; A138-I141 PolarHBondContact O-N 3.17Å
139A98.6Very high98.4Very high0 Ų062.9 Ų62.90%033%0.332CS..Hα-helixtrans-59.7-33.4174.500000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.84Å; Y122-A139 HydrophobicContact CE1-CB 4.42Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 3.37Å; D136-A139 PolarHBondContact OD1-N 3.23Å; A139-I141 PolarHBondContact O-N 3.4Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 3.42Å; A139-T142 VanDerWaalsContact O-N 3.09Å; A139-Q143 PolarHBondContact O-N 3.07Å
140Q98.7Very high98.4Very high61 Ų6169.9 Ų69.929%0.28536%0.358SS..Hα-helixtrans-61.5-27173.4-74.5176.616.600113.2A134 D136 M137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.37Å; D136-Q140 PolarHBondContact O-N 2.74Å; M137-Q140 PolarHBondContact SD-OE1 3.19Å; A138-Q140 VanDerWaalsContact C-N 3.25Å; A138-Q140 PolarHBondContact O-N 3.39Å; Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.14Å
141I98.4Very high98.4Very high64 Ų6463.5 Ų63.533%0.32834%0.337SS..Hα-helixtrans-66.9-46.1173.9-56.9171.2000109.4Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.33Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.39Å; Y83-I141 HydrophobicContact CE1-CG2 4.28Å; Y83-I141 HydrophobicContact CE2-CB 4.08Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.37Å; A138-I141 VanDerWaalsContact O-CB 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.21Å; A138-I141 PolarHBondContact O-N 3.17Å; A139-I141 PolarHBondContact O-N 3.4Å; I141-K145 WeakPolarHBondContact O-CG 3.35Å; I141-K145 PolarHBondContact O-N 3.2Å
142T98.3Very high98.5Very high18 Ų1862 Ų6211%0.1133%0.328CS..Hα-helixtrans-62.1-46.2174.6-66.70000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.2Å; Y122-T142 PolarHBondContact OH-OG1 3.11Å; I123-T142 HydrophobicContact CD1-CG2 4.14Å; A139-T142 WeakPolarHBondContact O-CB 3.42Å; A139-T142 PolarHBondContact O-N 3.42Å; A139-T142 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 3.2Å; T142-K145 WeakPolarHBondContact O-CB 3.45Å; T142-K145 PolarHBondContact O-N 3.29Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.78Å; T142-W146 HydrophobicContact CG2-CE3 4.29Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CZ2 4.04Å; T142-W146 WeakPolarHBondContact O-CB 3.42Å; T142-W146 PolarHBondContact O-N 3.08Å
143Q98.8Very high98.4Very high40 Ų4066.1 Ų66.119%0.18735%0.347CS..Hα-helixtrans-51.4-52.7177.9176.6174.516.400112I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.18Å; A134-Q143 HydrophobicContact CB-CB 4.35Å; A139-Q143 PolarHBondContact O-N 3.07Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.93Å; Q143-W146 PolarHBondContact O-N 2.8Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.16Å; Q143-E147 WeakPolarHBondContact O-CB 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.09Å
144R98.7Very high98.4Very high147 Ų14768.8 Ų68.856%0.55535%0.354SS*.Hα-helixtrans-60.8-38.6-179.1-68.7170.7-165.5148.89.4112.4Q140 T142 A148Q140-R144 VanDerWaalsContact O-CG 3.32Å; Q140-R144 WeakPolarHBondContact O-CG 3.41Å; Q140-R144 PolarHBondContact O-N 3.5Å; Q140-R144 VanDerWaalsContact O-N 3.14Å; T142-R144 PolarHBondContact O-N 3.2Å; R144-A148 WeakPolarHBondContact O-CB 3.25Å; R144-A148 PolarHBondContact O-N 3.35Å
145K98.3Very high98.3Very high114 Ų11469.4 Ų69.450%0.49635%0.354SS..Hα-helixtrans-65-45175.7-71.2176.3173.2-174.40111.2Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.36Å; I141-K145 WeakPolarHBondContact O-CG 3.35Å; I141-K145 PolarHBondContact O-N 3.2Å; T142-K145 WeakPolarHBondContact O-CB 3.45Å; T142-K145 PolarHBondContact O-N 3.29Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.93Å; K145-A148 PolarHBondContact O-N 2.88Å; K145-A149 WeakPolarHBondContact O-CB 3.29Å; K145-A149 PolarHBondContact O-N 3.48Å
146W98.5Very high98.3Very high60 Ų6069.2 Ų69.223%0.22734%0.341CS..Hα-helixtrans-69.3-36.3-178.4-7712.3000112.7D115 I123 W132 T142 Q143 A149 R150 V151D115-W146 VanDerWaalsContact OD2-CH2 3.29Å; D115-W146 WeakPolarHBondContact OD2-CH2 3.4Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.19Å; I123-W146 HydrophobicContact CG2-CZ3 3.83Å; W132-W146 HydrophobicContact CD2-CE3 4Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.44Å; W132-W146 AromaticContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CE3 3.25Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CH2-CZ3 3.23Å; W132-W146 HydrophobicContact CZ2-CD2 4.34Å; W132-W146 AromaticContact CZ2-CE3 3.41Å; W132-W146 HydrophobicContact CZ2-CE3 3.41Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.41Å; W132-W146 AromaticContact CZ2-CZ3 3.92Å; W132-W146 HydrophobicContact CZ2-CZ3 3.92Å; W132-W146 AromaticContact CZ3-CE3 3.52Å; W132-W146 HydrophobicContact CZ3-CE3 3.52Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.78Å; T142-W146 HydrophobicContact CG2-CE3 4.29Å; T142-W146 HydrophobicContact CG2-CG 4.09Å; T142-W146 HydrophobicContact CG2-CZ2 4.04Å; T142-W146 WeakPolarHBondContact O-CB 3.42Å; T142-W146 PolarHBondContact O-N 3.08Å; Q143-W146 PolarHBondContact O-N 2.8Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.48Å; W146-R150 PolarHBondContact O-N 2.85Å; W146-V151 HydrophobicContact CB-CB 4Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.12Å; W146-V151 HydrophobicContact CG-CG1 4.42Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 2.8Å
147E98.6Very high98.3Very high91 Ų9169.6 Ų69.643%0.42535%0.352SS..Hα-helixtrans-64.7-47.1172-73.1170.4173.800111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.3Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.16Å; Q143-E147 WeakPolarHBondContact O-CB 3.27Å; Q143-E147 WeakPolarHBondContact O-CG 3.39Å; Q143-E147 PolarHBondContact O-N 3.09Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.3Å; E147-R150 PolarHBondContact O-N 3.27Å; E147-R150 VanDerWaalsContact O-N 3.09Å
148A98.6Very high98.4Very high87 Ų8766.4 Ų66.472%0.71933%0.333SS*.Hα-helixtrans-61.3-36.9176.700000112.6R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.25Å; R144-A148 PolarHBondContact O-N 3.35Å; K145-A148 PolarHBondContact O-N 2.88Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A98.3Very high98.4Very high60 Ų6066 Ų6650%0.49633%0.33SS..THydrogen-bonded Turntrans-87.11.6177.300000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.29Å; K145-A149 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.48Å; E147-A149 VanDerWaalsContact C-N 3.28Å; E147-A149 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 2.96Å
150R98.1Very high98.4Very high157 Ų15771 Ų7159%0.59235%0.353SS*.THydrogen-bonded Turntrans51.839.7-178.4-56.8-176.6175.3-155.73.2113.9W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.85Å; E147-R150 PolarHBondContact O-N 3.27Å; E147-R150 VanDerWaalsContact O-N 3.09Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 3.21Å; R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 IonicContact NH1-OE1 3.5Å; R150-E153 IonicContact NH1-OE2 3.75Å; R150-E153 PolarHBondContact O-N 3.13Å; R150-E153 VanDerWaalsContact O-N 3.07Å
151V98.4Very high98.4Very high29 Ų2969 Ų6918%0.17635%0.349CS..Hα-helixtrans-59.2-35.4-177.7176.70000111.6W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.1Å; W146-V151 HydrophobicContact CB-CB 4Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CD2-CG2 4.49Å; W146-V151 HydrophobicContact CE3-CG1 4.45Å; W146-V151 HydrophobicContact CG-CB 4.12Å; W146-V151 HydrophobicContact CG-CG1 4.42Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 2.8Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.05Å; A149-V151 PolarHBondContact O-N 2.96Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 2.9Å; V151-Q154 PolarHBondContact O-N 3.26Å; V151-Q154 VanDerWaalsContact O-N 3.13Å; V151-L155 HydrophobicContact CG1-CD1 3.99Å; V151-L155 HydrophobicContact CG1-CG 4.32Å; V151-L155 PolarHBondContact O-N 3.03Å; V151-L155 VanDerWaalsContact O-N 3.07Å
152A98.6Very high98.3Very high8 Ų868.7 Ų68.77%0.06635%0.35CS..Hα-helixtrans-58.6-34.6177.300000113L125 W132 R150 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; W132-A152 HydrophobicContact CZ2-CB 4.18Å; R150-A152 PolarHBondContact O-N 3.21Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.41Å
153E98.2Very high98.4Very high96 Ų9667.9 Ų67.945%0.44935%0.345SS..Hα-helixtrans-67.5-37.6178.4-64.5178.5-173.900111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 IonicContact NH1-OE1 3.5Å; R150-E153 IonicContact NH1-OE2 3.75Å; R150-E153 PolarHBondContact O-N 3.13Å; R150-E153 VanDerWaalsContact O-N 3.07Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 2.9Å; E153-A157 PolarHBondContact O-N 3.43Å; E153-A157 VanDerWaalsContact O-N 3.08Å
154Q97.4Very high98.3Very high134 Ų13466.3 Ų66.363%0.62634%0.338SS*.Hα-helixtrans-68.9-45.3177.9-59.7177.442.800111V151 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.26Å; V151-Q154 VanDerWaalsContact O-N 3.13Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; Q154-A157 PolarHBondContact O-N 3.25Å; Q154-Y158 PolarHBondContact O-N 3.15Å
155L98.2Very high98.3Very high34 Ų3465.3 Ų65.318%0.17834%0.34CS..Hα-helixtrans-63.9-41.6176.1-69.3171.7000111.4Q113 L125 W132 V151 A157 Y158 L159Q113-L155 HydrophobicContact CB-CD1 4.1Å; Q113-L155 HydrophobicContact CG-CD1 3.79Å; L125-L155 HydrophobicContact CD2-CB 4.25Å; L125-L155 HydrophobicContact CD2-CD1 4.43Å; W132-L155 HydrophobicContact CH2-CD1 3.37Å; W132-L155 HydrophobicContact CZ2-CD1 3.87Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å; V151-L155 HydrophobicContact CG1-CD1 3.99Å; V151-L155 HydrophobicContact CG1-CG 4.32Å; V151-L155 PolarHBondContact O-N 3.03Å; V151-L155 VanDerWaalsContact O-N 3.07Å; L155-A157 VanDerWaalsContact C-N 3.31Å; L155-A157 PolarHBondContact O-N 3.19Å; L155-Y158 PolarHBondContact O-N 2.69Å; L155-L159 HydrophobicContact CB-CD1 4.48Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.44Å
156R98.4Very high98.3Very high56 Ų5663.6 Ų63.621%0.21133%0.33CS..Hα-helixtrans-58.5-44.2175.3-169.4178.884.6-135.6-4.1111.5L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.78Å; L129-R156 HydrophobicContact CD1-CG 3.99Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.38Å; A152-R156 PolarHBondContact O-N 3.41Å; Q154-R156 VanDerWaalsContact C-N 3.35Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.15Å; R156-L159 PolarHBondContact O-N 2.89Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 3.92Å; R156-E160 WeakPolarHBondContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE2 3.35Å; R156-E160 IonicContact NE-OE1 3.97Å; R156-E160 IonicContact NE-OE2 2.76Å; R156-E160 PolarHBondContact NE-OE2 3.18Å; R156-E160 WeakPolarHBondContact O-CB 3.39Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.96Å
157A98.5Very high98.3Very high65 Ų6560.7 Ų60.754%0.53732%0.319SS..Hα-helixtrans-59.8-41177.500000112.5E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3.43Å; E153-A157 VanDerWaalsContact O-N 3.08Å; Q154-A157 PolarHBondContact O-N 3.25Å; L155-A157 VanDerWaalsContact C-N 3.31Å; L155-A157 PolarHBondContact O-N 3.19Å; A157-G161 PolarHBondContact O-N 3.25Å; A157-G161 VanDerWaalsContact O-N 3.13Å
158Y98.3Very high98.3Very high63 Ų6362 Ų6225%0.24732%0.321CS..Iπ-helixtrans-65.4-48.4173.6171.3-97000112.1Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.82Å; Y98-Y158 HydrophobicContact CD2-CE1 3.82Å; Y98-Y158 AromaticContact CE2-CE1 3.83Å; Y98-Y158 HydrophobicContact CE2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 3.15Å; L155-Y158 PolarHBondContact O-N 2.69Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.15Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.02Å; Y158-T162 HydrophobicContact CD2-CG2 4Å; Y158-T162 HydrophobicContact CE2-CG2 3.84Å; Y158-T162 PolarHBondContact O-N 3.08Å; Y158-T162 VanDerWaalsContact O-N 3.14Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 3.38Å
159L98.6Very high98.2Very high2 Ų263.5 Ų63.51%0.0131%0.308CS..Iπ-helixtrans-68.2-38.1-174.2-69.1169.6000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.5Å; L125-L159 HydrophobicContact CD2-CD1 3.86Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 HydrophobicContact CB-CD1 4.48Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.48Å; L155-L159 PolarHBondContact O-N 3.44Å; R156-L159 PolarHBondContact O-N 2.89Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å
160E98.3Very high98.2Very high104 Ų10460.7 Ų60.749%0.48628%0.284SS..Iπ-helixtrans-80.3-26.6177.7-69.2178.316400113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.37Å; R156-E160 WeakPolarHBondContact CD-OE1 3.43Å; R156-E160 HydrophobicContact CG-CG 3.92Å; R156-E160 WeakPolarHBondContact CG-OE1 3.3Å; R156-E160 WeakPolarHBondContact CG-OE2 3.35Å; R156-E160 IonicContact NE-OE1 3.97Å; R156-E160 IonicContact NE-OE2 2.76Å; R156-E160 PolarHBondContact NE-OE2 3.18Å; R156-E160 WeakPolarHBondContact O-CB 3.39Å; R156-E160 WeakPolarHBondContact O-CG 3.46Å; R156-E160 PolarHBondContact O-N 2.96Å
161G98.3Very high98.1Very high20 Ų2053.9 Ų53.921%0.20626%0.259CS..Iπ-helixtrans-107.2-94.2-178.100000112.3A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.25Å; A157-G161 VanDerWaalsContact O-N 3.13Å; Y158-G161 CarbonylContact O-C 3.57Å; Y158-G161 PolarHBondContact O-N 3.02Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.39Å; G161-E165 WeakPolarHBondContact O-CG 3.49Å; G161-E165 PolarHBondContact O-N 3.34Å
162T98.1Very high98Very high58 Ų5858.2 Ų58.236%0.35628%0.278SS..Iπ-helixtrans-51.9-42.4-169.8-550000113.5Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4Å; Y158-T162 HydrophobicContact CE2-CG2 3.84Å; Y158-T162 PolarHBondContact O-N 3.08Å; Y158-T162 VanDerWaalsContact O-N 3.14Å; T162-V164 PolarHBondContact O-N 3.14Å; T162-E165 PolarHBondContact O-N 2.86Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.41Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.09Å
163C98.5Very high97.9Very high0 Ų059.7 Ų59.70%028%0.284CS..Hα-helixtrans-60.4-47.8178.8-171.30000111.9M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.22Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.56Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.33Å; C100-C163 WeakPolarHBondContact SG-CB 3.47Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.36Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.76Å; Y158-C163 WeakPolarHBondContact O-CB 3.47Å; Y158-C163 PolarHBondContact O-N 3.38Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.02Å
164V98.6Very high97.7Very high8 Ų855.2 Ų55.25%0.04826%0.264CS..Hα-helixtrans-67.2-41.6-179.9174.20000111.1V102 G106 L108 L159 G161 T162 R168V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 4.01Å; V102-V164 HydrophobicContact CG1-CG2 4Å; G106-V164 WeakPolarHBondContact O-CG1 3.33Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 3.89Å; L159-V164 WeakPolarHBondContact O-CG2 3.35Å; G161-V164 PolarHBondContact O-N 3.39Å; T162-V164 PolarHBondContact O-N 3.14Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 2.85Å
165E98.4Very high97.5Very high125 Ų12553.9 Ų53.958%0.58426%0.256SS*.Hα-helixtrans-61.2-48.4178.5-71.4173.5174.300111.8G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.49Å; G161-E165 PolarHBondContact O-N 3.34Å; T162-E165 PolarHBondContact O-N 2.86Å; E165-R168 PolarHBondContact O-N 3.14Å; E165-R169 PolarHBondContact O-N 3.26Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.2Very high97.1Very high78 Ų7860.9 Ų60.930%0.29529%0.288SS..Hα-helixtrans-68.6-40.7178.6-81.8105.8000112.7M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.48Å; Y58-W166 AromaticContact CD2-CH2 3.49Å; Y58-W166 HydrophobicContact CD2-CH2 3.49Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.49Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 AromaticContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CD2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CE3 4.39Å; Y58-W166 AromaticContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CZ2 4.36Å; Y58-W166 AromaticContact CE2-CZ3 3.86Å; Y58-W166 HydrophobicContact CE2-CZ3 3.86Å; T162-W166 VanDerWaalsContact CG2-CD1 3.48Å; T162-W166 WeakPolarHBondContact O-CB 3.41Å; T162-W166 VanDerWaalsContact O-CD1 3.23Å; T162-W166 PolarHBondContact O-N 3.09Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.32Å; W166-R169 WeakPolarHBondContact O-CB 3.26Å; W166-R169 PolarHBondContact O-N 3.07Å; W166-R169 VanDerWaalsContact O-N 3.13Å; W166-Y170 HydrophobicContact CB-CE2 4.01Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.34Å
167L98.4Very high96.7Very high0 Ų062.7 Ų62.70%031%0.305CS..Hα-helixtrans-58.1-44.4175.1175.152.6000111.2H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; M4-L167 HydrophobicContact CB-CB 4.1Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 4.11Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.36Å; V27-L167 HydrophobicContact CG1-CD1 3.68Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V102-L167 HydrophobicContact CB-CD2 4.34Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.23Å; C163-L167 WeakPolarHBondContact O-CB 3.24Å; C163-L167 PolarHBondContact O-N 3.02Å; L167-R169 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 2.98Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.5Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.11Å
168R97.6Very high96.2Very high119 Ų11960.5 Ų60.545%0.44928%0.284SS..Hα-helixtrans-61.1-42.7175.3-71.9171.5-179.1-173.62.9112.4G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.23Å; G106-R168 PolarHBondContact O-NE 3.29Å; G106-R168 PolarHBondContact O-NH2 3.5Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 2.85Å; E165-R168 PolarHBondContact O-N 3.14Å; W166-R168 VanDerWaalsContact C-N 3.3Å; W166-R168 PolarHBondContact O-N 3.32Å; R168-L171 PolarHBondContact O-N 2.9Å; R168-E172 PolarHBondContact O-N 2.95Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R97.4Very high95.6Very high118 Ų11861.1 Ų61.145%0.44529%0.29SS..Hα-helixtrans-61.4-46.3176.3178.8177.1172.8102-5.3111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.56Å; E54-R169 IonicContact OE1-NE 3.37Å; E54-R169 PolarHBondContact OE1-NE 2.98Å; E54-R169 IonicContact OE1-NH2 2.84Å; E54-R169 PolarHBondContact OE1-NH2 3.12Å; E54-R169 IonicContact OE2-CZ 3.62Å; E54-R169 IonicContact OE2-NE 2.68Å; E54-R169 PolarHBondContact OE2-NE 2.75Å; E54-R169 IonicContact OE2-NH2 3.68Å; E54-R169 PolarHBondContact OE2-NH2 3.43Å; E165-R169 PolarHBondContact O-N 3.26Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.26Å; W166-R169 PolarHBondContact O-N 3.07Å; W166-R169 VanDerWaalsContact O-N 3.13Å; L167-R169 PolarHBondContact O-N 3.12Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.47Å; R169-E172 PolarHBondContact O-N 2.91Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.24Å; R169-N173 PolarHBondContact O-OD1 3.17Å
170Y97.4Very high94.7Very high1 Ų171.4 Ų71.40%0.00433%0.328CS..Hα-helixtrans-65.3-37.4179-61.6-27.9000112.6M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.58Å; M4-Y170 VanDerWaalsContact SD-CE2 3.58Å; V27-Y170 HydrophobicContact CG2-CD2 3.88Å; V27-Y170 HydrophobicContact CG2-CG 4.37Å; F32-Y170 HydrophobicContact CE2-CD2 4.19Å; F32-Y170 AromaticContact CE2-CE2 3.64Å; F32-Y170 HydrophobicContact CE2-CE2 3.64Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CE2 3.75Å; W50-Y170 HydrophobicContact CH2-CG 4.19Å; W50-Y170 AromaticContact CZ3-CD1 3.77Å; W50-Y170 HydrophobicContact CZ3-CD1 3.77Å; W50-Y170 HydrophobicContact CZ3-CD2 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.68Å; W50-Y170 HydrophobicContact CZ3-CG 3.68Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.31Å; Y58-Y170 PolarHBondContact OH-OH 2.81Å; W166-Y170 HydrophobicContact CB-CE2 4.01Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.3Å; W166-Y170 AromaticContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE1 3.38Å; W166-Y170 HydrophobicContact CE3-CE2 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.37Å; W166-Y170 AromaticContact CZ3-CE1 3.77Å; W166-Y170 HydrophobicContact CZ3-CE1 3.77Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.34Å; W166-Y170 VanDerWaalsContact O-CG 3.23Å; W166-Y170 PolarHBondContact O-N 3.34Å; L167-Y170 PolarHBondContact O-N 2.98Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.01Å; Y170-N173 PolarHBondContact O-N 2.96Å; Y170-G174 PolarHBondContact O-N 3.26Å
171L97Very high92.5Very high13 Ų1376.2 Ų76.27%0.06837%0.365CS..Hα-helixtrans-64.4-35.5174.2-72.9169.1000112.9H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.61Å; H2-L171 HydrophobicContact CB-CD2 3.97Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.5Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 3.88Å; L167-L171 HydrophobicContact CD1-CD2 4.5Å; L167-L171 HydrophobicContact CD1-CG 3.92Å; L167-L171 HydrophobicContact CG-CD1 4Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 WeakPolarHBondContact O-CG 3.44Å; L167-L171 PolarHBondContact O-N 3.11Å; R168-L171 PolarHBondContact O-N 2.9Å; R169-L171 VanDerWaalsContact C-N 3.34Å; R169-L171 PolarHBondContact O-N 3.47Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.34Å; L171-K175 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; L171-Q179 PolarHBondContact O-NE2 3.32Å
172E96.1Very high92.3Very high120 Ų12079 Ų7956%0.56137%0.373SS*.Hα-helixtrans-72.1-46.9174.4-171.659.8-153.600111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.95Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 2.91Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.01Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.23Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.2Å
173N95.2Very high92Very high39 Ų3980.1 Ų80.121%0.20937%0.374CS..Hα-helixtrans-59.8-41.9178-64.1-5.9000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.42Å; Q53-N173 PolarHBondContact NE2-ND2 3.13Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.14Å; Q53-N173 PolarHBondContact NE2-OD1 3.08Å; E54-N173 PolarHBondContact OE1-ND2 3.13Å; E54-N173 VanDerWaalsContact OE1-ND2 3.12Å; R169-N173 WeakPolarHBondContact O-CB 3.48Å; R169-N173 PolarHBondContact O-N 3.24Å; R169-N173 PolarHBondContact O-OD1 3.17Å; Y170-N173 PolarHBondContact O-N 2.96Å
174G94.8Very high91.6Very high2 Ų284.6 Ų84.62%0.02140%0.395CS..THydrogen-bonded Turntrans-97.813.4-175.800000114.6Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.26Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.23Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.04Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 PolarHBondContact O-N 2.77Å; G174-T177 PolarHBondContact O-OG1 3.41Å; G174-L178 PolarHBondContact O-N 3.09Å
175K93.3Very high91.2Very high106 Ų10689.1 Ų89.146%0.46142%0.415SS..Hα-helixtrans-49.4-43.1-168.4-175.1176.5-175.8174.20114.4L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.34Å; L171-K175 PolarHBondContact O-N 3.08Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.46Å; E172-K175 PolarHBondContact O-N 3.2Å; K175-T177 PolarHBondContact O-N 3.05Å; K175-Q179 HydrophobicContact CG-CB 4.46Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.35Å; K175-Q179 VanDerWaalsContact O-N 3.15Å
176E89.9Confident90.7Very high182 Ų18286.8 Ų86.885%0.8540%0.404SS*.Hα-helixtrans-63-26.3-179.7-62.4-173.7167.200113.3G174G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.04Å; G174-E176 VanDerWaalsContact O-N 3.11Å
177T89.3Confident90.2Very high93 Ų9387.4 Ų87.457%0.57141%0.412SS*.Hα-helixtrans-103.6-42-178.157.10000113.2G174 K175G174-T177 PolarHBondContact O-N 2.77Å; G174-T177 PolarHBondContact O-OG1 3.41Å; K175-T177 PolarHBondContact O-N 3.05Å
178L89Confident89.6Confident19 Ų1993.6 Ų93.610%0.09944%0.441CS..Hα-helixtrans-86-22.9-171.9-62.2174.6000113.4V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.41Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.36Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.4Å; L171-L178 HydrophobicContact CD2-CB 4.26Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; G174-L178 PolarHBondContact O-N 3.09Å
179Q85.9Confident89Confident77 Ų7791.7 Ų91.736%0.3644%0.44SS..THydrogen-bonded Turntrans-114.122.2-177.1-58.8-17819.600112.6L171 K175 T181L171-Q179 PolarHBondContact O-NE2 3.32Å; K175-Q179 HydrophobicContact CG-CB 4.46Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 3.35Å; K175-Q179 VanDerWaalsContact O-N 3.15Å; Q179-T181 PolarHBondContact O-N 2.95Å; Q179-T181 VanDerWaalsContact O-N 3.09Å
180R78.2Confident88.3Confident217 Ų21789.5 Ų89.582%0.81944%0.44SS*.  trans-72.4106177.3-159.5176.774.8179.12.6109.3
181T53.9Low87.5Confident205 Ų20597.5 Ų97.5100%1.25848%0.48SS*.  trans-66.3017048.20000112.3Q179Q179-T181 PolarHBondContact O-N 2.95Å; Q179-T181 VanDerWaalsContact O-N 3.09Å

Retrieved 181 of 181 residues in 106.3 ms (Link to these results)

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