A0A077GYB2_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A077GYB2, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.4Very high98.1Very high95 Ų9538.8 Ų38.866%0.66421%0.206SC*.  0147.20-54.80000107.8L102S1-L102 WeakPolarHBondContact CA-O 3.38Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.25Å
2H97.6Very high98.1Very high50 Ų5037 Ų3723%0.23120%0.199CC..EExtended strand (participates in β ladder)trans-138.9159.8-178.6-67.3-76.6000110.1D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.21Å; H2-D28 IonicContact CG-OD2 3.51Å; H2-D28 IonicContact ND1-OD1 2.79Å; H2-D28 IonicContact ND1-OD2 2.75Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; H2-D101 CarbonylContact O-C 3.54Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; H2-L102 PolarHBondContact N-O 3.29Å; H2-L102 VanDerWaalsContact N-O 3.15Å; H2-L102 PolarHBondContact O-N 3.36Å; H2-L167 HydrophobicContact CB-CD1 4.41Å; H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å
3S98.4Very high97.9Very high25 Ų2538.2 Ų38.218%0.17520%0.199CC..EExtended strand (participates in β ladder)trans-135.7151.3178.863.70000111.8V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.46Å; S3-V27 WeakPolarHBondContact O-CA 3.42Å; S3-D28 PolarHBondContact N-OD1 3.16Å; S3-D28 PolarHBondContact O-N 3.25Å; S3-C100 WeakPolarHBondContact CA-O 3.12Å; S3-D101 WeakPolarHBondContact CB-OD1 3.5Å
4M98.8Very high97.4Very high0 Ų039.3 Ų39.30%021%0.21CC..EExtended strand (participates in β ladder)trans-124.2127.6167.3-173.3170.562.500108Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; M4-Y26 CarbonylContact C-O 3.48Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.08Å; M4-C100 PolarHBondContact N-O 2.83Å; M4-C100 PolarHBondContact O-N 3.2Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 WeakPolarHBondContact CE-SG 3.49Å; M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.42Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å
5R98.8Very high97Very high55 Ų5542.7 Ų42.721%0.20826%0.258CS..EExtended strand (participates in β ladder)trans-134.6133.3-176.4-62.6-69.2-179.490.37.3110.6F7 G25 Y26 M97 D101 H112R5-F7 HydrophobicContact CB-CD2 4.42Å; 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 3.04Å; R5-Y26 PolarHBondContact N-O 2.64Å; R5-Y26 PolarHBondContact O-N 3.06Å; R5-M97 WeakPolarHBondContact CD-SD 3.47Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 3.28Å; R5-D101 IonicContact NH2-OD2 3.73Å; R5-D101 PolarHBondContact NH2-OD2 2.8Å; R5-H112 PolarHBondContact NH2-CE1 3.04Å; R5-H112 PolarHBondContact NH2-NE2 3.23Å
6Y98.9Very high96.7Very high11 Ų1153.4 Ų53.44%0.04329%0.292CS..EExtended strand (participates in β ladder)trans-109.4138.3167-72.2-89.1000109.7M4 Y8 V24 F32 V33 F66 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.31Å; M4-Y6 HydrophobicContact CG-CE2 4.26Å; M4-Y6 HydrophobicContact SD-CE2 4.16Å; Y6-Y8 HydrophobicContact CD1-CE1 4.49Å; Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.32Å; Y6-V24 WeakPolarHBondContact CA-O 3.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 HydrophobicContact CE2-CZ 4.48Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; Y6-V33 HydrophobicContact CE1-CG2 3.92Å; Y6-F66 HydrophobicContact CE1-CZ 4.34Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CG-CE1 4.22Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.12Å; Y6-Y98 PolarHBondContact O-N 3.42Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.9Very high96.3Very high81 Ų8153.7 Ų53.736%0.35531%0.311SS..EExtended strand (participates in β ladder)trans-121.9119176.4-58-95.3000109R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.42Å; R5-F7 HydrophobicContact CB-CE2 3.6Å; R5-F7 HydrophobicContact CB-CZ 3.95Å; F7-A23 WeakPolarHBondContact O-CA 3.34Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.44Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.37Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.19Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.96Å
8Y98.8Very high96.2Very high5 Ų555.7 Ų55.72%0.0232%0.317CS..EExtended strand (participates in β ladder)trans-105.7139.9174.8-62.4-9.2000109.3Y6 F21 I22 A23 F66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.49Å; Y8-F21 HydrophobicContact CD1-CZ 4.09Å; Y8-F21 HydrophobicContact CD2-CE2 4.16Å; Y8-F21 AromaticContact CD2-CZ 3.86Å; Y8-F21 HydrophobicContact CD2-CZ 3.86Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.05Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; Y8-A23 HydrophobicContact CD1-CB 3.42Å; Y8-A23 VanDerWaalsContact CD1-CB 3.42Å; Y8-A23 HydrophobicContact CE1-CB 3.5Å; Y8-A23 HydrophobicContact CG-CB 4.46Å; Y8-F66 HydrophobicContact CE1-CD1 4.16Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.75Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.48Å; Y8-Y73 AromaticContact CD2-CE2 3.75Å; Y8-Y73 HydrophobicContact CD2-CE2 3.75Å; Y8-Y73 AromaticContact CD2-CZ 3.93Å; Y8-Y73 HydrophobicContact CE2-CE2 4.44Å; Y8-Q95 CarbonylContact O-C 3.6Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.2Å; Y8-R96 PolarHBondContact N-O 3.16Å; Y8-R96 PolarHBondContact O-N 3.14Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.67Å; Y8-Y98 HydrophobicContact CE2-CE1 3.67Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å
9T98.8Very high96.2Very high45 Ų4553.9 Ų53.928%0.27631%0.308SS..EExtended strand (participates in β ladder)trans-133.8121.6172.2-59.40000108.6F21 I22 I93 I94 Q95T9-F21 WeakPolarHBondContact O-CA 3.46Å; T9-I22 PolarHBondContact N-O 3.08Å; T9-I22 PolarHBondContact O-N 2.93Å; T9-I93 HydrophobicContact CG2-CG2 3.89Å; T9-I94 WeakPolarHBondContact CA-O 3.28Å; T9-Q95 HydrophobicContact CG2-CG 4.35Å
10A98.6Very high96.3Very high1 Ų154.9 Ų54.91%0.00831%0.306CS..EExtended strand (participates in β ladder)trans-116.8123.3173.500000109.6R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.35Å; A10-F21 HydrophobicContact CB-CD2 4.18Å; A10-Y73 HydrophobicContact CB-CD1 3.77Å; A10-Y73 HydrophobicContact CB-CG 3.9Å; A10-L77 HydrophobicContact CB-CD1 4.11Å; A10-I93 CarbonylContact O-C 3.52Å; A10-I93 VanDerWaalsContact O-CA 3.32Å; A10-I93 WeakPolarHBondContact O-CA 3.46Å; A10-I94 HydrophobicContact CB-CB 4.45Å; A10-I94 PolarHBondContact N-O 2.65Å; A10-I94 PolarHBondContact O-N 2.79Å
11M98.4Very high96.4Very high59 Ų5952.4 Ų52.429%0.29129%0.292SS..EExtended strand (participates in β ladder)trans-124.7118.2-174.8177.8174.662.400110.7R13 P19 R20 H92 I93M11-R13 HydrophobicContact CE-CG 4.34Å; M11-R13 HydrophobicContact CG-CG 4.36Å; M11-P19 CarbonylContact O-C 3.5Å; M11-P19 WeakPolarHBondContact O-CA 3.2Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 PolarHBondContact N-O 3.29Å; M11-R20 PolarHBondContact O-N 3.15Å; M11-H92 CarbonylContact C-O 3.55Å; M11-H92 WeakPolarHBondContact CA-O 3.34Å; M11-I93 HydrophobicContact CB-CG1 4.2Å; M11-I93 HydrophobicContact CG-CD1 4.42Å; M11-I93 HydrophobicContact CG-CG1 3.95Å; M11-I93 HydrophobicContact SD-CD1 4.3Å; M11-I93 HydrophobicContact SD-CG1 4.46Å
12S97.6Very high96.7Very high17 Ų1749.6 Ų49.612%0.11927%0.269CS..  trans-72.2145172.3720000110.7S91 H92S12-S91 PolarHBondContact O-OG 2.8Å; S12-H92 PolarHBondContact N-O 2.79Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 2.86Å
13R95.4Very high96.7Very high53 Ų5347.2 Ų47.220%0.226%0.258CS..  trans-138.172.9-176.7-60.2177.2-72.2-168.3-6.3110.7M11 G15 R16 E18 D38M11-R13 HydrophobicContact CE-CG 4.34Å; M11-R13 HydrophobicContact CG-CG 4.36Å; R13-G15 PolarHBondContact O-N 2.75Å; R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.85Å; R13-E18 PolarHBondContact NE-O 3.41Å; R13-E18 PolarHBondContact NH2-O 3.31Å; R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 2.82Å; R13-D38 IonicContact NH1-OD1 3.82Å; R13-D38 IonicContact NH1-OD2 2.93Å; R13-D38 PolarHBondContact NH1-OD2 2.77Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.68Å; R13-D38 PolarHBondContact NH2-OD2 2.94Å
14P91.6Very high96.7Very high53 Ų5347 Ų4734%0.34426%0.256SS..THydrogen-bonded Turntrans-50.6131.6-177.7-25.634.3000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 2.73Å; P14-E88 WeakPolarHBondContact CB-O 3.18Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; P14-G90 WeakPolarHBondContact CG-O 3.23Å
15G91.3Very high96.7Very high91 Ų9147 Ų4794%0.93826%0.256SS*.THydrogen-bonded Turntrans73.31.8-17800000115.9R13R13-G15 PolarHBondContact O-N 2.75Å
16R91.9Very high96.7Very high213 Ų21347.6 Ų47.680%0.80426%0.259SS*.SBendtrans-125.523.7179.8-58-175.5-178.6178.20.9113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.11Å; R13-R16 PolarHBondContact O-N 2.85Å; P14-R16 PolarHBondContact O-N 2.73Å
17G90.7Very high96.7Very high59 Ų5947.1 Ų47.161%0.60826%0.257SS*.  trans95.2-159.5177.800000114
18E93.8Very high96.7Very high90 Ų9045.1 Ų45.142%0.42125%0.25SC..SBendtrans-71156.6-176.4-70.1-66.3163.500112.6R13 R20 R74R13-E18 PolarHBondContact NE-O 3.41Å; R13-E18 PolarHBondContact NH2-O 3.31Å; E18-R20 PolarHBondContact O-N 3.38Å; E18-R74 VanDerWaalsContact CD-CZ 3.47Å; E18-R74 VanDerWaalsContact CG-NH2 3.34Å; E18-R74 VanDerWaalsContact OE2-CD 3.24Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.43Å; E18-R74 IonicContact OE2-NE 3.82Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 3.21Å; E18-R74 IonicContact OE2-NH2 3.85Å; E18-R74 PolarHBondContact OE2-NH2 3.18Å
19P96.1Very high96.5Very high22 Ų2252.3 Ų52.314%0.14329%0.289CS..PPolyproline II helixtrans-54.6137.8173.8-26.135.4000112.2M11 R74 L77M11-P19 CarbonylContact O-C 3.5Å; M11-P19 WeakPolarHBondContact O-CA 3.2Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.79Å
20R98.1Very high96.5Very high73 Ų7352.8 Ų52.828%0.27529%0.291SS..EExtended strand (participates in β ladder)trans-78.2135.4171.8-167174-178.3176.9-2.9109A10 M11 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.25Å; A10-R20 WeakPolarHBondContact CA-O 3.35Å; M11-R20 PolarHBondContact N-O 3.29Å; M11-R20 PolarHBondContact O-N 3.15Å; E18-R20 PolarHBondContact O-N 3.38Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; R20-D36 IonicContact CZ-OD1 3.58Å; R20-D36 IonicContact CZ-OD2 3.76Å; R20-D36 IonicContact NE-OD1 3.86Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 IonicContact NE-OD2 2.65Å; R20-D36 IonicContact NH2-OD1 3.48Å; R20-D36 PolarHBondContact NH2-OD1 2.94Å; R20-D36 IonicContact NH2-OD2 3.33Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact CZ-OD2 2.72Å; R20-D38 IonicContact NE-OD2 3.69Å; R20-D38 PolarHBondContact NE-OD2 3.21Å
21F98.8Very high96.5Very high2 Ų255.1 Ų55.11%0.00930%0.302CS..EExtended strand (participates in β ladder)trans-118126.5170.5-179.3-97.9000110Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.09Å; Y8-F21 HydrophobicContact CD2-CE2 4.16Å; Y8-F21 AromaticContact CD2-CZ 3.86Å; Y8-F21 HydrophobicContact CD2-CZ 3.86Å; Y8-F21 HydrophobicContact CE2-CZ 4.3Å; Y8-F21 HydrophobicContact CG-CE2 4.05Å; Y8-F21 AromaticContact CG-CZ 3.74Å; Y8-F21 HydrophobicContact CG-CZ 3.74Å; T9-F21 WeakPolarHBondContact O-CA 3.46Å; A10-F21 HydrophobicContact CB-CD2 4.18Å; F21-A23 HydrophobicContact CE1-CB 3.85Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; F21-F35 AromaticContact CD1-CD1 3.89Å; F21-F35 HydrophobicContact CD1-CD1 3.89Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; F21-S37 PolarHBondContact N-OG 3.5Å; F21-S37 PolarHBondContact O-N 3.39Å; F21-S37 PolarHBondContact O-OG 2.89Å; F21-F66 HydrophobicContact CE1-CB 4.22Å; F21-F66 HydrophobicContact CE1-CD1 4.2Å; F21-N69 HydrophobicContact CE1-CB 4.11Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.73Å; F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F21-Y73 AromaticContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CG 4.14Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.8Å; F21-Y73 HydrophobicContact CE2-CE2 3.8Å; F21-Y73 AromaticContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å; F21-Y73 HydrophobicContact CZ-CE2 4.46Å
22I98.8Very high96.5Very high36 Ų3652.3 Ų52.319%0.18529%0.289CS..EExtended strand (participates in β ladder)trans-122.1134.1173.9-61.3168.2000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; T9-I22 PolarHBondContact N-O 3.08Å; T9-I22 PolarHBondContact O-N 2.93Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å
23A98.8Very high96.5Very high0 Ų051.6 Ų51.60%028%0.283CS..EExtended strand (participates in β ladder)trans-124.4136.2168.300000109.8F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.34Å; Y8-A23 HydrophobicContact CD1-CB 3.42Å; Y8-A23 VanDerWaalsContact CD1-CB 3.42Å; Y8-A23 HydrophobicContact CE1-CB 3.5Å; Y8-A23 HydrophobicContact CG-CB 4.46Å; F21-A23 HydrophobicContact CE1-CB 3.85Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; A23-R34 CarbonylContact O-C 3.6Å; A23-R34 WeakPolarHBondContact O-CA 3.31Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.39Å; A23-F35 PolarHBondContact O-N 2.83Å; A23-F66 HydrophobicContact CB-CD1 3.6Å; A23-F66 HydrophobicContact CB-CE1 3.5Å; A23-F66 VanDerWaalsContact CB-CE1 3.5Å; A23-F66 HydrophobicContact CB-CG 4.21Å; A23-F66 HydrophobicContact CB-CZ 4Å
24V98.9Very high96.7Very high22 Ų2252.2 Ų52.213%0.13329%0.286CS..EExtended strand (participates in β ladder)trans-131.9144.1172.3-63.10000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.56Å; Y6-V24 VanDerWaalsContact CA-O 3.32Å; Y6-V24 WeakPolarHBondContact CA-O 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.8Å; F7-V24 HydrophobicContact CD2-CG2 4.26Å; F7-V24 HydrophobicContact CG-CG2 4.47Å; F7-V24 PolarHBondContact N-O 3.44Å; F7-V24 PolarHBondContact O-N 2.88Å; I22-V24 HydrophobicContact CG2-CG1 4.25Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.14Å
25G98.8Very high97Very high0 Ų049.8 Ų49.80%027%0.27CS..EExtended strand (participates in β ladder)trans-118.8140177.200000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.04Å; G25-Q31 WeakPolarHBondContact O-CA 3.5Å; G25-Q31 WeakPolarHBondContact O-CG 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.1Å; G25-F32 PolarHBondContact O-N 3.47Å; G25-V33 PolarHBondContact N-O 3.08Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.35Å
26Y98.8Very high97.4Very high67 Ų6746.4 Ų46.426%0.26323%0.23SC..EExtended strand (participates in β ladder)trans-125.1140178-76.8-100000110.6M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.48Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.21Å; R5-Y26 PolarHBondContact N-O 2.64Å; R5-Y26 PolarHBondContact O-N 3.06Å; F7-Y26 AromaticContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CD2 3.95Å; F7-Y26 HydrophobicContact CD2-CE2 4.37Å; F7-Y26 AromaticContact CE2-CD2 3.91Å; F7-Y26 HydrophobicContact CE2-CD2 3.91Å; V24-Y26 HydrophobicContact CB-CE2 4.22Å; V24-Y26 HydrophobicContact CG2-CD2 4.39Å; V24-Y26 HydrophobicContact CG2-CE2 3.85Å; Y26-T30 WeakPolarHBondContact CA-O 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å
27V98.6Very high97.7Very high0 Ų037.6 Ų37.60%020%0.201CC..EExtended strand (participates in β ladder)trans-111.1118.5157.8175.30000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.46Å; S3-V27 WeakPolarHBondContact O-CA 3.42Å; M4-V27 HydrophobicContact CG-CG2 4.4Å; V27-D29 PolarHBondContact O-N 3.27Å; V27-T30 PolarHBondContact N-O 3.29Å; V27-T30 WeakPolarHBondContact O-CB 3.34Å; V27-T30 PolarHBondContact O-N 3.18Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å
28D97.1Very high98Very high39 Ų3938.2 Ų38.221%0.20919%0.191CC..THydrogen-bonded Turntrans48.7-126.1-164.6-55.6-40.3000110.2H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.21Å; H2-D28 IonicContact CG-OD2 3.51Å; H2-D28 IonicContact ND1-OD1 2.79Å; H2-D28 IonicContact ND1-OD2 2.75Å; H2-D28 PolarHBondContact ND1-OD2 2.8Å; S3-D28 PolarHBondContact N-OD1 3.16Å; S3-D28 PolarHBondContact O-N 3.25Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D96.4Very high98.2Very high156 Ų15635.8 Ų35.883%0.83419%0.186SC*.THydrogen-bonded Turntrans-91.98.4178.8-60.2-52.7000113.3V27V27-D29 PolarHBondContact O-N 3.27Å
30T97.9Very high98.2Very high55 Ų5540.4 Ų40.434%0.33723%0.226SC..EExtended strand (participates in β ladder)trans-101.4114.1-177.1-57.90000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.44Å; V27-T30 PolarHBondContact N-O 3.29Å; V27-T30 WeakPolarHBondContact O-CB 3.34Å; V27-T30 PolarHBondContact O-N 3.18Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 2.95Å; T30-A48 HydrophobicContact CG2-CB 4.32Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å
31Q98.4Very high98.2Very high51 Ų5140.9 Ų40.924%0.23824%0.241CC..EExtended strand (participates in β ladder)trans-67.4126.4172.2-167.4-178.5-800110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.5Å; G25-Q31 WeakPolarHBondContact O-CG 3.47Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.45Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.33Å; Y26-Q31 HydrophobicContact CE2-CB 4.15Å; Y26-Q31 HydrophobicContact CE2-CG 3.97Å; Q31-V33 PolarHBondContact NE2-O 3.18Å; Q31-V33 VanDerWaalsContact NE2-O 3.16Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.37Å; Q31-R47 CarbonylContact O-C 3.57Å
32F98.5Very high98.1Very high0 Ų042.6 Ų42.60%025%0.252CS..EExtended strand (participates in β ladder)trans-116.9-23.1-178.675.6-84.3000114.3M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.35Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 HydrophobicContact CE2-CZ 4.48Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.49Å; G25-F32 WeakPolarHBondContact O-CD1 3.1Å; G25-F32 PolarHBondContact O-N 3.47Å; Y26-F32 VanDerWaalsContact N-CE1 3.35Å; V27-F32 HydrophobicContact CG2-CD1 3.92Å; V27-F32 HydrophobicContact CG2-CE1 3.97Å; T30-F32 PolarHBondContact O-N 2.95Å; F32-R47 PolarHBondContact O-N 2.66Å; F32-A48 HydrophobicContact CB-CB 4.23Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.13Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.17Å; F32-W50 AromaticContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CH2 3.48Å; F32-W50 VanDerWaalsContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.26Å; F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.27Å; F32-Y170 HydrophobicContact CD2-CE2 4.43Å; F32-Y170 HydrophobicContact CE2-CD2 4.2Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å
33V98.6Very high98.1Very high2 Ų248 Ų481%0.01227%0.27CS..EExtended strand (participates in β ladder)trans-139.1154.1175.9-72.70000112.8Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.92Å; V24-V33 WeakPolarHBondContact CA-O 3.34Å; G25-V33 PolarHBondContact N-O 3.08Å; G25-V33 VanDerWaalsContact N-O 3.08Å; G25-V33 PolarHBondContact O-N 3.35Å; Q31-V33 PolarHBondContact NE2-O 3.18Å; Q31-V33 VanDerWaalsContact NE2-O 3.16Å; V33-T44 HydrophobicContact CB-CG2 4.03Å; V33-T44 HydrophobicContact CG1-CG2 4.06Å; V33-E45 WeakPolarHBondContact CA-O 3.36Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.8Very high98.1Very high65 Ų6548.3 Ų48.325%0.24527%0.272CS..EExtended strand (participates in β ladder)trans-141.4143.4170.1-177.3175.9173.694.25.6110.9A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.6Å; A23-R34 WeakPolarHBondContact O-CA 3.31Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.14Å; R34-D36 IonicContact CZ-OD2 2.66Å; R34-D36 IonicContact NH2-OD2 3.42Å; R34-D36 PolarHBondContact NH2-OD2 3.48Å; R34-T44 CarbonylContact O-C 3.58Å; R34-T44 WeakPolarHBondContact O-CA 3.34Å; R34-E45 PolarHBondContact N-O 3.16Å; R34-E45 PolarHBondContact O-N 2.91Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.8Very high98Very high2 Ų250.1 Ų50.11%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-130.3142.6163.6176.2-85.1000109.3F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.89Å; F21-F35 HydrophobicContact CD1-CD1 3.89Å; F21-F35 AromaticContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 3.94Å; F21-F35 HydrophobicContact CE1-CD1 4.22Å; I22-F35 WeakPolarHBondContact CA-O 3.28Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.39Å; A23-F35 PolarHBondContact O-N 2.83Å; F35-P42 HydrophobicContact CE2-CB 4Å; F35-P42 HydrophobicContact CZ-CB 3.85Å; F35-F66 HydrophobicContact CB-CB 4.05Å; F35-F66 HydrophobicContact CB-CD2 3.45Å; F35-F66 VanDerWaalsContact CB-CD2 3.45Å; F35-F66 HydrophobicContact CB-CE2 4.05Å; F35-F66 HydrophobicContact CB-CG 3.85Å; F35-F66 HydrophobicContact CD1-CB 3.63Å; F35-F66 HydrophobicContact CD1-CG 4.3Å; F35-F66 HydrophobicContact CD2-CB 3.61Å; F35-F66 AromaticContact CD2-CD2 3.95Å; F35-F66 HydrophobicContact CD2-CD2 3.95Å; F35-F66 HydrophobicContact CD2-CG 4.2Å; F35-F66 HydrophobicContact CE1-CB 3.92Å; F35-F66 HydrophobicContact CE2-CB 3.9Å; F35-F66 HydrophobicContact CG-CB 3.47Å; F35-F66 VanDerWaalsContact CG-CB 3.47Å; F35-F66 AromaticContact CG-CD2 3.79Å; F35-F66 HydrophobicContact CG-CD2 3.79Å; F35-F66 AromaticContact CG-CG 3.87Å; F35-F66 HydrophobicContact CG-CG 3.87Å; F35-F66 HydrophobicContact CZ-CB 4.05Å; F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.11Å
36D98.7Very high98Very high21 Ų2152.5 Ų52.511%0.11229%0.294CS..EExtended strand (participates in β ladder)trans-140118.7177.5-159.5-30.8000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.58Å; R20-D36 IonicContact CZ-OD2 3.76Å; R20-D36 IonicContact NE-OD1 3.86Å; R20-D36 PolarHBondContact NE-OD1 3.01Å; R20-D36 IonicContact NE-OD2 2.65Å; R20-D36 IonicContact NH2-OD1 3.48Å; R20-D36 PolarHBondContact NH2-OD1 2.94Å; R20-D36 IonicContact NH2-OD2 3.33Å; R20-D36 PolarHBondContact NH2-OD2 3.09Å; R34-D36 IonicContact CZ-OD2 2.66Å; R34-D36 IonicContact NH2-OD2 3.42Å; R34-D36 PolarHBondContact NH2-OD2 3.48Å; D36-D38 PolarHBondContact O-N 2.72Å; D36-D38 PolarHBondContact OD1-N 3.48Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.36Å
37S98.3Very high98Very high27 Ų2755 Ų5519%0.18930%0.303CS..THydrogen-bonded Turntrans-66.4-20.6-178.668.60000113.4F21 P42F21-S37 PolarHBondContact N-OG 3.5Å; F21-S37 PolarHBondContact O-N 3.39Å; F21-S37 PolarHBondContact O-OG 2.89Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å
38D97.5Very high97.9Very high73 Ų7355.3 Ų55.339%0.3931%0.305SS..THydrogen-bonded Turntrans-88.5-3.6179.8-76.96000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 2.82Å; R13-D38 IonicContact NH1-OD1 3.82Å; R13-D38 IonicContact NH1-OD2 2.93Å; R13-D38 PolarHBondContact NH1-OD2 2.77Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.68Å; R13-D38 PolarHBondContact NH2-OD2 2.94Å; R20-D38 WeakPolarHBondContact CD-OD2 3.32Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact CZ-OD2 2.72Å; R20-D38 IonicContact NE-OD2 3.69Å; R20-D38 PolarHBondContact NE-OD2 3.21Å; D36-D38 PolarHBondContact O-N 2.72Å; D36-D38 PolarHBondContact OD1-N 3.48Å
39A97.3Very high97.9Very high38 Ų3858.4 Ų58.431%0.31433%0.327SS..SBendtrans-62.1148.7175.200000110.6D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.31Å; D36-A39 PolarHBondContact O-N 3.36Å; A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.17Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å
40A96.9Very high97.9Very high120 Ų12051.7 Ų51.799%0.99229%0.29SS*.SBendtrans-58.4-31.1178.400000112.7
41S96.7Very high97.9Very high83 Ų8349 Ų4958%0.5827%0.274SS*.SBendtrans-131.790170.1-174.30000108.7A39 R43A39-S41 PolarHBondContact O-N 2.93Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 3.04Å
42P97.4Very high97.8Very high37 Ų3752.7 Ų52.724%0.2429%0.291CS..  trans-63.5110.7-175.9-24.335.3000111.9F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 4Å; F35-P42 HydrophobicContact CZ-CB 3.85Å; S37-P42 WeakPolarHBondContact O-CG 3.35Å; A39-P42 WeakPolarHBondContact O-CD 3.17Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å; P42-K67 WeakPolarHBondContact O-CE 3.4Å
43R98.2Very high97.6Very high149 Ų14958.2 Ų58.256%0.56232%0.317SS*.  trans-145.8161.5176.665.1-178.6175.9170.3-0.6110.8S41 E45 T63S41-R43 PolarHBondContact O-N 3.04Å; R43-E45 HydrophobicContact CG-CG 4.17Å; R43-T63 HydrophobicContact CB-CG2 4.13Å
44T98.4Very high97.6Very high7 Ų758.7 Ų58.74%0.04332%0.319CS..  trans-73.8132.3170.4-46.40000108.8V33 R34 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.03Å; V33-T44 HydrophobicContact CG1-CG2 4.06Å; R34-T44 CarbonylContact O-C 3.58Å; R34-T44 WeakPolarHBondContact O-CA 3.34Å; T44-W59 HydrophobicContact CG2-CE3 4.09Å; T44-W59 HydrophobicContact CG2-CZ3 3.93Å; T44-N62 HydrophobicContact CG2-CB 4.3Å; T44-N62 VanDerWaalsContact OG1-C 3.31Å; T44-T63 PolarHBondContact N-OG1 3.29Å; T44-T63 WeakPolarHBondContact OG1-CA 3.28Å; T44-T63 PolarHBondContact OG1-N 2.71Å; T44-T63 VanDerWaalsContact OG1-N 3.1Å; T44-T63 PolarHBondContact OG1-OG1 3.1Å; T44-F66 HydrophobicContact CG2-CD2 4.27Å; T44-F66 HydrophobicContact CG2-CE2 3.73Å; T44-F66 VanDerWaalsContact OG1-CD2 3.24Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.17Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.06Å
45E98.3Very high97.5Very high61 Ų6157 Ų5729%0.28532%0.322SS..EExtended strand (participates in β ladder)trans-120.5139.3-177.1-62.4178.8150.600110.6V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.36Å; R34-E45 PolarHBondContact N-O 3.16Å; R34-E45 PolarHBondContact O-N 2.91Å; R43-E45 HydrophobicContact CG-CG 4.17Å; E45-R47 IonicContact OE2-CZ 3.68Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
46P98.3Very high97.5Very high49 Ų4960.9 Ų60.932%0.31835%0.348SS..EExtended strand (participates in β ladder)trans-65.7145.8172.628.8-34.3000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R98.3Very high97.4Very high121 Ų12166.7 Ų66.746%0.45737%0.374SS..  trans-129.2-0175.7-59.8-65.1171.2175-1.8113.3Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.37Å; Q31-R47 CarbonylContact O-C 3.57Å; F32-R47 PolarHBondContact O-N 2.66Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.68Å; E45-R47 IonicContact OE2-NH2 2.73Å; E45-R47 PolarHBondContact OE2-NH2 2.91Å
48A97.1Very high97.4Very high5 Ų566.2 Ų66.24%0.04137%0.368CS..SBendtrans-139146.2172.600000110.3T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.32Å; F32-A48 HydrophobicContact CB-CB 4.23Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.86Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 2.78Å
49P96.9Very high97.5Very high104 Ų10464.6 Ų64.668%0.67536%0.357SS*.G310 helixtrans-59.7-38.6-176.5-26.134.8000113.9I51 E52P49-I51 PolarHBondContact O-N 3.5Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 2.88Å; P49-E52 VanDerWaalsContact O-N 3.08Å
50W96.4Very high97.5Very high15 Ų1568.2 Ų68.26%0.05737%0.371CS..G310 helixtrans-69.2-13.4-175.955.2-105.9000114.3V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.35Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.37Å; F32-W50 HydrophobicContact CB-CH2 3.18Å; F32-W50 HydrophobicContact CB-CZ2 3.37Å; F32-W50 HydrophobicContact CB-CZ3 4.05Å; F32-W50 HydrophobicContact CD1-CH2 4.13Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.17Å; F32-W50 AromaticContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CH2 3.48Å; F32-W50 VanDerWaalsContact CG-CH2 3.48Å; F32-W50 HydrophobicContact CG-CZ2 4.13Å; F32-W50 HydrophobicContact CG-CZ3 4.26Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.26Å; A48-W50 HydrophobicContact CB-CG 4.42Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.86Å; W50-Q53 WeakPolarHBondContact O-CG 3.47Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.11Å; W50-Y170 AromaticContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å
51I97.6Very high97.6Very high0 Ų069.5 Ų69.50%035%0.35CS..G310 helixtrans-87.7-19.3173.9-164.471000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.48Å; F32-I51 HydrophobicContact CD2-CD1 3.9Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.28Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.27Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 2.78Å; P49-I51 PolarHBondContact O-N 3.5Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.25Å; I51-E54 WeakPolarHBondContact O-CB 3.37Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.9Å; I51-Y58 HydrophobicContact CD1-CE1 4.2Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.4Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E96.4Very high97.6Very high128 Ų12866.5 Ų66.560%0.59833%0.328SS*.THydrogen-bonded Turntrans-65.3-20.5-177.4-63.4-177.9-172.200113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.78Å; P46-E52 HydrophobicContact CG-CG 4.03Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 2.88Å; P49-E52 VanDerWaalsContact O-N 3.08Å; E52-E54 PolarHBondContact O-N 3.32Å
53Q95.7Very high97.7Very high115 Ų11565.5 Ų65.554%0.53732%0.321SS..THydrogen-bonded Turntrans-71.8-12.2174.470.9-17547.200113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.47Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å
54E97.6Very high97.7Very high13 Ų1363.8 Ų63.86%0.06132%0.319CS..SBendtrans-67.9137.7174.4-64.4-60.5162.700110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.68Å; I51-E54 HydrophobicContact CG1-CG 4.25Å; I51-E54 WeakPolarHBondContact O-CB 3.37Å; I51-E54 WeakPolarHBondContact O-CG 3.43Å; I51-E54 PolarHBondContact O-N 2.9Å; E52-E54 PolarHBondContact O-N 3.32Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.12Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3.21Å; E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.45Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH2 3.36Å; E54-R169 PolarHBondContact OE1-NH2 3.4Å; E54-R169 IonicContact OE2-CZ 3.62Å; E54-R169 IonicContact OE2-NE 2.89Å; E54-R169 PolarHBondContact OE2-NE 2.99Å; E54-R169 IonicContact OE2-NH2 3.39Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E54-N173 PolarHBondContact OE1-ND2 2.93Å; E54-N173 VanDerWaalsContact OE1-ND2 3.11Å
55G97.3Very high97.7Very high30 Ų3066.7 Ų66.731%0.30933%0.333SS..  trans-69.6167.5-176.200000114.2E57 Y58G55-E57 PolarHBondContact O-N 3.45Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.18Å
56P97.6Very high97.7Very high83 Ų8363.9 Ų63.954%0.53932%0.32SS..Hα-helixtrans-56.8-33.5-178.823.2-32.7000113.1Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.06Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-W59 VanDerWaalsContact O-N 3.12Å; P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.75Å
57E98Very high97.7Very high143 Ų14366 Ų6667%0.66832%0.324SS*.Hα-helixtrans-62.2-34.6179.1-60.378.2-171.500112.3G55 R61G55-E57 PolarHBondContact O-N 3.45Å; E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å
58Y98Very high97.7Very high17 Ų1763.9 Ų63.97%0.06733%0.325CS..Hα-helixtrans-64.4-47.8174.5171.8-93.3000110.6I51 E54 G55 P56 N62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.2Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CE1 4.33Å; E54-Y58 HydrophobicContact CB-CG 3.81Å; E54-Y58 HydrophobicContact CG-CD1 4.12Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.37Å; G55-Y58 PolarHBondContact O-N 3.18Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.06Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.34Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.48Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.45Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.34Å; Y58-N62 WeakPolarHBondContact O-CB 3.47Å; Y58-N62 PolarHBondContact O-N 2.81Å; Y58-N62 PolarHBondContact O-ND2 3.37Å; Y58-W166 AromaticContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CZ2 4.09Å; Y58-W166 AromaticContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CE2-CE3 4.39Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.3Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å
59W98.4Very high97.8Very high38 Ų3864.9 Ų64.914%0.14433%0.33CS..Hα-helixtrans-67.2-42-177.5-64.1111.5000112.3V33 T44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.13Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; T44-W59 HydrophobicContact CG2-CE3 4.09Å; T44-W59 HydrophobicContact CG2-CZ3 3.93Å; P46-W59 HydrophobicContact CB-CH2 3.62Å; P46-W59 HydrophobicContact CB-CZ2 4.01Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.4Å; E54-W59 PolarHBondContact O-NE1 3.21Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-W59 VanDerWaalsContact O-N 3.12Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.08Å; W59-T63 PolarHBondContact O-OG1 3.11Å
60D98.4Very high97.8Very high114 Ų11460.6 Ų60.661%0.6130%0.302SS*.Hα-helixtrans-65.3-46.1177.4-74.5-17.9000111.1P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.46Å; P56-D60 PolarHBondContact O-N 2.75Å; D60-T63 PolarHBondContact O-N 2.82Å; D60-Q64 WeakPolarHBondContact O-CB 3.36Å; D60-Q64 PolarHBondContact O-N 3.36Å
61R98.2Very high97.9Very high147 Ų14764 Ų6456%0.55532%0.318SS*.Hα-helixtrans-60.2-50.1177.3-179-179.7174.8-176.8-0.9111.7E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.36Å; E57-R61 PolarHBondContact O-N 2.79Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.68Å; R61-Q64 PolarHBondContact O-N 2.81Å; R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.1Å; R61-I65 PolarHBondContact O-N 3.03Å
62N98.2Very high97.9Very high21 Ų2167 Ų6711%0.11234%0.337CS..Hα-helixtrans-65.7-38.7-179.4-79.1-78.5000111.7T44 Y58 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.3Å; T44-N62 VanDerWaalsContact OG1-C 3.31Å; Y58-N62 VanDerWaalsContact CD2-ND2 3.34Å; Y58-N62 WeakPolarHBondContact CD2-ND2 3.48Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.45Å; Y58-N62 VanDerWaalsContact CZ-ND2 3.34Å; Y58-N62 WeakPolarHBondContact O-CB 3.47Å; Y58-N62 PolarHBondContact O-N 2.81Å; Y58-N62 PolarHBondContact O-ND2 3.37Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 2.99Å; N62-I65 PolarHBondContact O-N 3.31Å; N62-F66 HydrophobicContact CB-CE2 4.34Å; N62-F66 WeakPolarHBondContact O-CD2 3.02Å; N62-F66 PolarHBondContact O-N 2.8Å
63T98.6Very high98Very high15 Ų1561.6 Ų61.69%0.09231%0.311CS..Hα-helixtrans-59.2-45.1174.1-65.30000111.4R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.13Å; T44-T63 PolarHBondContact N-OG1 3.29Å; T44-T63 WeakPolarHBondContact OG1-CA 3.28Å; T44-T63 PolarHBondContact OG1-N 2.71Å; T44-T63 VanDerWaalsContact OG1-N 3.1Å; T44-T63 PolarHBondContact OG1-OG1 3.1Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.08Å; W59-T63 PolarHBondContact O-OG1 3.11Å; D60-T63 PolarHBondContact O-N 2.82Å; R61-T63 VanDerWaalsContact C-N 3.34Å; R61-T63 PolarHBondContact O-N 2.68Å; T63-F66 PolarHBondContact O-N 2.83Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 2.8Å
64Q98.6Very high98.1Very high114 Ų11458.5 Ų58.553%0.53329%0.294SS..Hα-helixtrans-65.6-39.9178.2-170.458.724.500112D60 R61 N62 F66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.36Å; D60-Q64 PolarHBondContact O-N 3.36Å; R61-Q64 PolarHBondContact O-N 2.81Å; N62-Q64 VanDerWaalsContact C-N 3.32Å; N62-Q64 PolarHBondContact O-N 2.99Å; Q64-F66 PolarHBondContact O-N 3.35Å; Q64-K67 PolarHBondContact O-N 3.13Å; Q64-T68 PolarHBondContact O-N 3.16Å; Q64-T68 PolarHBondContact O-OG1 2.84Å; Q64-T68 VanDerWaalsContact O-OG1 3.13Å
65I98.1Very high98.1Very high67 Ų6763.4 Ų63.434%0.34432%0.317SS..Hα-helixtrans-58.5-47.6174.6-71.2166.2000110.9R61 N62 T68 N69R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.1Å; R61-I65 PolarHBondContact O-N 3.03Å; N62-I65 PolarHBondContact O-N 3.31Å; I65-T68 PolarHBondContact O-N 3.04Å; I65-N69 PolarHBondContact O-N 3.42Å; I65-N69 PolarHBondContact O-ND2 3.1Å
66F98.5Very high98.1Very high2 Ų263.8 Ų63.81%0.00932%0.316CS..Hα-helixtrans-70-31.9179.5-63.3-45.7000113.5Y6 Y8 F21 A23 F35 T44 N62 T63 Q64 N69 T70Y6-F66 HydrophobicContact CE1-CZ 4.34Å; Y8-F66 HydrophobicContact CE1-CD1 4.16Å; Y8-F66 AromaticContact CE1-CE1 3.59Å; Y8-F66 HydrophobicContact CE1-CE1 3.59Å; Y8-F66 AromaticContact CZ-CE1 3.75Å; Y8-F66 VanDerWaalsContact OH-CE1 3.31Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.48Å; F21-F66 HydrophobicContact CE1-CB 4.22Å; F21-F66 HydrophobicContact CE1-CD1 4.2Å; A23-F66 HydrophobicContact CB-CD1 3.6Å; A23-F66 HydrophobicContact CB-CE1 3.5Å; A23-F66 VanDerWaalsContact CB-CE1 3.5Å; A23-F66 HydrophobicContact CB-CG 4.21Å; A23-F66 HydrophobicContact CB-CZ 4Å; F35-F66 HydrophobicContact CB-CB 4.05Å; F35-F66 HydrophobicContact CB-CD2 3.45Å; F35-F66 VanDerWaalsContact CB-CD2 3.45Å; F35-F66 HydrophobicContact CB-CE2 4.05Å; F35-F66 HydrophobicContact CB-CG 3.85Å; F35-F66 HydrophobicContact CD1-CB 3.63Å; F35-F66 HydrophobicContact CD1-CG 4.3Å; F35-F66 HydrophobicContact CD2-CB 3.61Å; F35-F66 AromaticContact CD2-CD2 3.95Å; F35-F66 HydrophobicContact CD2-CD2 3.95Å; F35-F66 HydrophobicContact CD2-CG 4.2Å; F35-F66 HydrophobicContact CE1-CB 3.92Å; F35-F66 HydrophobicContact CE2-CB 3.9Å; F35-F66 HydrophobicContact CG-CB 3.47Å; F35-F66 VanDerWaalsContact CG-CB 3.47Å; F35-F66 AromaticContact CG-CD2 3.79Å; F35-F66 HydrophobicContact CG-CD2 3.79Å; F35-F66 AromaticContact CG-CG 3.87Å; F35-F66 HydrophobicContact CG-CG 3.87Å; F35-F66 HydrophobicContact CZ-CB 4.05Å; T44-F66 HydrophobicContact CG2-CD2 4.27Å; T44-F66 HydrophobicContact CG2-CE2 3.73Å; T44-F66 VanDerWaalsContact OG1-CD2 3.24Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.17Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.06Å; N62-F66 HydrophobicContact CB-CE2 4.34Å; N62-F66 WeakPolarHBondContact O-CD2 3.02Å; N62-F66 PolarHBondContact O-N 2.8Å; T63-F66 PolarHBondContact O-N 2.83Å; Q64-F66 PolarHBondContact O-N 3.35Å; F66-N69 PolarHBondContact O-N 3Å; F66-T70 PolarHBondContact O-N 2.04Å; F66-T70 PolarHBondContact O-OG1 3.02Å
67K98.3Very high98.1Very high93 Ų9360.3 Ų60.340%0.40429%0.292SS..Hα-helixtrans-63.7-44170.7-75.7179.7178.4178.30111.8F35 P42 T63 Q64 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.11Å; P42-K67 WeakPolarHBondContact O-CE 3.4Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 3.36Å; T63-K67 PolarHBondContact O-N 2.8Å; Q64-K67 PolarHBondContact O-N 3.13Å; K67-T70 WeakPolarHBondContact O-CB 3.38Å; K67-T70 PolarHBondContact O-N 3.3Å; K67-Q71 PolarHBondContact O-N 3.06Å
68T98.4Very high98.1Very high77 Ų7760.2 Ų60.247%0.47229%0.286SS..Hα-helixtrans-61.7-47.3173.7-60.90000111Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.16Å; Q64-T68 PolarHBondContact O-OG1 2.84Å; Q64-T68 VanDerWaalsContact O-OG1 3.13Å; I65-T68 PolarHBondContact O-N 3.04Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.44Å; T68-Q71 WeakPolarHBondContact O-CB 3.15Å; T68-Q71 PolarHBondContact O-N 2.84Å; T68-T72 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-OG1 2.85Å
69N98.1Very high98Very high26 Ų2663.3 Ų63.314%0.13930%0.303CS..Hα-helixtrans-59.1-37.7176.8-79.4-43.6000112.1F21 I65 F66 Q71 T72 Y73F21-N69 HydrophobicContact CE1-CB 4.11Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.73Å; I65-N69 PolarHBondContact O-N 3.42Å; I65-N69 PolarHBondContact O-ND2 3.1Å; F66-N69 PolarHBondContact O-N 3Å; N69-Q71 PolarHBondContact O-N 2.85Å; N69-T72 PolarHBondContact O-N 3Å; N69-T72 VanDerWaalsContact O-N 3.12Å; N69-Y73 HydrophobicContact CB-CD2 4.24Å; N69-Y73 HydrophobicContact CB-CE2 4.39Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.48Å; N69-Y73 PolarHBondContact O-N 2.98Å
70T98.2Very high98Very high15 Ų1562 Ų629%0.09230%0.299CS..Hα-helixtrans-54.1-39.6175.4-58.80000111.7F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F66-T70 PolarHBondContact O-N 2.04Å; F66-T70 PolarHBondContact O-OG1 3.02Å; K67-T70 WeakPolarHBondContact O-CB 3.38Å; K67-T70 PolarHBondContact O-N 3.3Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.44Å; T70-R74 WeakPolarHBondContact O-CB 3.23Å; T70-R74 PolarHBondContact O-N 2.96Å
71Q97.9Very high97.9Very high86 Ų8659.7 Ų59.740%0.40228%0.282SS..Hα-helixtrans-73.2-45.8175.8-57-52.7-46.200112.1K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.06Å; T68-Q71 WeakPolarHBondContact O-CB 3.15Å; T68-Q71 PolarHBondContact O-N 2.84Å; N69-Q71 PolarHBondContact O-N 2.85Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.83Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 2.94Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; Q71-E75 PolarHBondContact O-N 2.66Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T97.9Very high97.9Very high63 Ų6354.7 Ų54.739%0.38728%0.276SS..Hα-helixtrans-57.6-42.4178.1-560000112.4T68 N69 E75 S76T68-T72 PolarHBondContact O-N 3Å; T68-T72 PolarHBondContact O-OG1 2.85Å; N69-T72 PolarHBondContact O-N 3Å; N69-T72 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 2.86Å; T72-S76 WeakPolarHBondContact O-CB 3.37Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 2.65Å
73Y97.9Very high97.9Very high15 Ų1556.4 Ų56.46%0.05928%0.281CS..Hα-helixtrans-74.3-29.9179.2-83.7-86.6000113Y8 A10 F21 N69 Q71 S76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.75Å; Y8-Y73 HydrophobicContact CD2-CE2 3.75Å; Y8-Y73 AromaticContact CD2-CZ 3.93Å; Y8-Y73 HydrophobicContact CE2-CE2 4.44Å; A10-Y73 HydrophobicContact CB-CD1 3.77Å; A10-Y73 HydrophobicContact CB-CG 3.9Å; F21-Y73 AromaticContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CD2 4Å; F21-Y73 HydrophobicContact CD2-CG 4.14Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.8Å; F21-Y73 HydrophobicContact CE2-CE2 3.8Å; F21-Y73 AromaticContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å; F21-Y73 HydrophobicContact CZ-CE2 4.46Å; N69-Y73 HydrophobicContact CB-CD2 4.24Å; N69-Y73 HydrophobicContact CB-CE2 4.39Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.48Å; N69-Y73 PolarHBondContact O-N 2.98Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.83Å; Y73-S76 PolarHBondContact O-N 3.01Å; Y73-L77 WeakPolarHBondContact O-CB 3.36Å; Y73-L77 WeakPolarHBondContact O-CG 3.39Å; Y73-L77 PolarHBondContact O-N 2.82Å; Y73-I94 HydrophobicContact CD1-CB 4.11Å; Y73-I94 HydrophobicContact CD1-CD1 4.31Å; Y73-I94 HydrophobicContact CD1-CG2 3.86Å; Y73-I94 HydrophobicContact CE1-CB 4.35Å; Y73-I94 HydrophobicContact CE1-CG2 3.63Å; Y73-R96 VanDerWaalsContact OH-CB 3.23Å; Y73-R96 WeakPolarHBondContact OH-CB 3.37Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å
74R97.7Very high97.8Very high49 Ų4958.8 Ų58.819%0.18529%0.289CS..Hα-helixtrans-60.4-46.3170.2176.6-169.8-61.4-179.7-12.7111.1E18 P19 T70 Q71 L77 R78E18-R74 VanDerWaalsContact CD-CZ 3.47Å; E18-R74 VanDerWaalsContact CG-NH2 3.34Å; E18-R74 VanDerWaalsContact OE2-CD 3.24Å; E18-R74 WeakPolarHBondContact OE2-CD 3.45Å; E18-R74 IonicContact OE2-CZ 3.43Å; E18-R74 IonicContact OE2-NE 3.82Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 3.21Å; E18-R74 IonicContact OE2-NH2 3.85Å; E18-R74 PolarHBondContact OE2-NH2 3.18Å; P19-R74 HydrophobicContact CG-CB 4.4Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 WeakPolarHBondContact O-CB 3.23Å; T70-R74 PolarHBondContact O-N 2.96Å; Q71-R74 WeakPolarHBondContact O-CB 3.28Å; Q71-R74 PolarHBondContact O-N 2.94Å; Q71-R74 VanDerWaalsContact O-N 3.16Å; Q71-R74 VanDerWaalsContact OE1-CZ 3.29Å; R74-L77 PolarHBondContact O-N 2.93Å; R74-R78 PolarHBondContact O-N 3.31Å
75E97.6Very high97.8Very high116 Ų11660.6 Ų60.654%0.54230%0.303SS..Hα-helixtrans-66.2-40.8175.3-68.9178.3-178.900111.7Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.66Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 2.86Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 2.92Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.25Å; E75-R78 VanDerWaalsContact O-N 3.12Å; E75-N79 PolarHBondContact O-N 3.25Å; E75-N79 PolarHBondContact O-ND2 3.4Å
76S97.9Very high97.7Very high39 Ų3960.2 Ų60.227%0.27330%0.299SS..Hα-helixtrans-60.5-41.3177.3-58.80000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.37Å; T72-S76 PolarHBondContact O-N 2.86Å; T72-S76 PolarHBondContact O-OG 2.65Å; Y73-S76 PolarHBondContact O-N 3.01Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.82Å; S76-N79 PolarHBondContact O-N 3.45Å; S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 3.33Å
77L98.1Very high97.6Very high9 Ų963.9 Ų63.95%0.04733%0.325CS..Hα-helixtrans-59.8-40.9174.4-80.1163.3000111.9A10 P19 Y73 R74 E75 R81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.11Å; P19-L77 HydrophobicContact CB-CD1 3.55Å; P19-L77 HydrophobicContact CG-CD1 3.79Å; Y73-L77 WeakPolarHBondContact O-CB 3.36Å; Y73-L77 WeakPolarHBondContact O-CG 3.39Å; Y73-L77 PolarHBondContact O-N 2.82Å; R74-L77 PolarHBondContact O-N 2.93Å; E75-L77 VanDerWaalsContact C-N 3.33Å; E75-L77 PolarHBondContact O-N 2.92Å; L77-R81 WeakPolarHBondContact O-CB 3.47Å; L77-R81 PolarHBondContact O-N 3.21Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; L77-I94 HydrophobicContact CB-CD1 4.4Å; L77-I94 HydrophobicContact CD2-CD1 3.94Å; L77-I94 HydrophobicContact CD2-CG1 3.74Å; L77-I94 HydrophobicContact CG-CD1 3.75Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.41Å
78R96.6Very high97.2Very high141 Ų14166 Ų6653%0.53234%0.336SS..Hα-helixtrans-66.2-43.1176.4-66.7175.6-175.7167.41.2111.6R74 E75 S76 G82R74-R78 PolarHBondContact O-N 3.31Å; E75-R78 WeakPolarHBondContact O-CB 3.38Å; E75-R78 PolarHBondContact O-N 3.25Å; E75-R78 VanDerWaalsContact O-N 3.12Å; S76-R78 VanDerWaalsContact C-N 3.32Å; S76-R78 PolarHBondContact O-N 2.82Å; R78-G82 PolarHBondContact O-N 3.25Å
79N97.3Very high96.9Very high82 Ų8266.4 Ų66.444%0.43935%0.348SS..Hα-helixtrans-64.2-48.3179.1-71.4-26.5000112E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 3.25Å; E75-N79 PolarHBondContact O-ND2 3.4Å; S76-N79 PolarHBondContact O-N 3.45Å; N79-R81 PolarHBondContact O-N 3.1Å; N79-G82 WeakPolarHBondContact O-CA 3.11Å; N79-G82 PolarHBondContact O-N 2.94Å; N79-G82 VanDerWaalsContact O-N 3.1Å; N79-Y83 WeakPolarHBondContact O-CD1 3.15Å; N79-Y83 PolarHBondContact O-N 2.92Å
80L97.9Very high96.7Very high10 Ų1066.2 Ų66.25%0.05235%0.352CS..Hα-helixtrans-63.1-43.8-179.7-69.5178.4000111.6S76 G82 Y83 Y84 I94 Y117 Y122S76-L80 WeakPolarHBondContact O-CG 3.39Å; S76-L80 PolarHBondContact O-N 3.33Å; L80-G82 PolarHBondContact O-N 2.9Å; L80-Y83 HydrophobicContact CD2-CD2 4.14Å; L80-Y83 PolarHBondContact O-N 2.74Å; L80-Y84 HydrophobicContact CD2-CE2 4.39Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 3Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.58Å; L80-I94 HydrophobicContact CG-CD1 4.46Å; L80-Y117 HydrophobicContact CB-CD1 4.47Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.09Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CD2 3.44Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.44Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.83Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; L80-Y122 HydrophobicContact CD2-CD2 4.41Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.63Å; L80-Y122 VanDerWaalsContact CD2-OH 3.23Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.41Å
81R96.9Very high96.6Very high66 Ų6668.8 Ų68.825%0.24937%0.371CS..Hα-helixtrans-52.8-41.6173.3-172.5-171.867.116611.9111.6L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.47Å; L77-R81 PolarHBondContact O-N 3.21Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 3.1Å; R81-N85 PolarHBondContact O-N 3.3Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.31Å; R81-Q86 PolarHBondContact O-N 3.06Å; R81-E88 IonicContact CZ-OE1 2.71Å; R81-E88 VanDerWaalsContact NH1-CB 3.31Å; R81-E88 VanDerWaalsContact NH1-CD 3.32Å; R81-E88 IonicContact NH1-OE1 3.7Å; R81-E88 PolarHBondContact NH1-OE1 3.43Å; R81-E88 IonicContact NH2-OE1 2.89Å; R81-E88 PolarHBondContact NH2-OE1 2.93Å
82G97.2Very high96.6Very high42 Ų4265.5 Ų65.543%0.43336%0.355SS..Hα-helixtrans-65.7-44.3174.300000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3.25Å; N79-G82 WeakPolarHBondContact O-CA 3.11Å; N79-G82 PolarHBondContact O-N 2.94Å; N79-G82 VanDerWaalsContact O-N 3.1Å; L80-G82 PolarHBondContact O-N 2.9Å; G82-Y84 PolarHBondContact O-N 3.07Å; G82-N85 PolarHBondContact O-N 3.16Å; G82-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-OD1 2.81Å
83Y97.9Very high96.7Very high58 Ų5865 Ų6523%0.22735%0.35CS..Hα-helixtrans-61.9-33.8179.4-64.8-8.3000112.8N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.15Å; N79-Y83 PolarHBondContact O-N 2.92Å; L80-Y83 HydrophobicContact CD2-CD2 4.14Å; L80-Y83 PolarHBondContact O-N 2.74Å; Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; Y83-K145 PolarHBondContact OH-NZ 3.12Å
84Y97.9Very high96.7Very high64 Ų6464.7 Ų64.725%0.25135%0.349SS..THydrogen-bonded Turntrans-94.54.9177.6-67.2-75.3000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.39Å; L80-Y84 VanDerWaalsContact O-CD2 3.23Å; L80-Y84 WeakPolarHBondContact O-CD2 3.21Å; L80-Y84 PolarHBondContact O-N 3Å; G82-Y84 PolarHBondContact O-N 3.07Å; Y84-Q86 PolarHBondContact O-N 2.89Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CG 4.37Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.13Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 PolarHBondContact OH-OD1 3.22Å; Y84-D136 PolarHBondContact OH-OD2 3.33Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N97Very high96.8Very high153 Ų15366.4 Ų66.482%0.81836%0.359SS*.THydrogen-bonded Turntrans51.139.4-177-59.5-53.3000113.4R81 G82R81-N85 PolarHBondContact O-N 3.3Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.16Å; G82-N85 VanDerWaalsContact O-N 3.12Å; G82-N85 PolarHBondContact O-OD1 2.81Å
86Q97.2Very high96.8Very high59 Ų5963.1 Ų63.128%0.27634%0.342SS..  trans-86.8151.7-176.2-71.4166.6-32.300112.1R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 WeakPolarHBondContact CG-O 3.31Å; R81-Q86 PolarHBondContact O-N 3.06Å; Y84-Q86 PolarHBondContact O-N 2.89Å; Q86-H92 PolarHBondContact NE2-CE1 3.18Å; Q86-H92 PolarHBondContact OE1-CE1 2.94Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 3.11Å
87S95.3Very high96.8Very high79 Ų7962 Ų6255%0.55233%0.332SS*.  trans-69.9157.1-179.678.70000113A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.3Å; S87-G90 PolarHBondContact O-N 2.85Å
88E91.3Very high96.9Very high136 Ų13662.7 Ų62.764%0.63633%0.334SS*.THydrogen-bonded Turntrans-70.8-20.2177-50.2-145.5117.200114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.18Å; P14-E88 WeakPolarHBondContact CG-O 3.39Å; R81-E88 IonicContact CZ-OE1 2.71Å; R81-E88 VanDerWaalsContact NH1-CB 3.31Å; R81-E88 VanDerWaalsContact NH1-CD 3.32Å; R81-E88 IonicContact NH1-OE1 3.7Å; R81-E88 PolarHBondContact NH1-OE1 3.43Å; R81-E88 IonicContact NH2-OE1 2.89Å; R81-E88 PolarHBondContact NH2-OE1 2.93Å; E88-G90 VanDerWaalsContact C-N 3.29Å
89A92.1Very high97Very high87 Ų8756 Ų5672%0.71931%0.309SS*.THydrogen-bonded Turntrans-78.5-14.2-178.500000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.3Å
90G92.8Very high97Very high21 Ų2152 Ų5222%0.21629%0.288CS..  trans-74.8134.3-179.600000113.1P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.23Å; S87-G90 PolarHBondContact O-N 2.85Å; E88-G90 VanDerWaalsContact C-N 3.29Å; G90-H92 PolarHBondContact O-CD2 2.92Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å
91S96.7Very high97.1Very high70 Ų7053 Ų5349%0.4929%0.293SS..  trans-84.9133.5164.7-178.90000108.8S12S12-S91 PolarHBondContact O-OG 2.8Å
92H98.3Very high97.1Very high16 Ų1650 Ų507%0.07428%0.282CS..  trans-134.4151.5-174.2-63.1-72.7000110.4M11 S12 L77 Q86 G90 Y117 D118M11-H92 CarbonylContact C-O 3.55Å; M11-H92 WeakPolarHBondContact CA-O 3.34Å; S12-H92 PolarHBondContact N-O 2.79Å; S12-H92 PolarHBondContact OG-N 2.84Å; S12-H92 PolarHBondContact OG-O 2.86Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; Q86-H92 PolarHBondContact NE2-CE1 3.18Å; Q86-H92 PolarHBondContact OE1-CE1 2.94Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 2.92Å; G90-H92 VanDerWaalsContact O-CD2 3.22Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.33Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.82Å; H92-D118 WeakPolarHBondContact CA-OD1 2.95Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.76Å; H92-D118 IonicContact CG-OD1 3.75Å; H92-D118 IonicContact CG-OD2 2.65Å; H92-D118 IonicContact ND1-OD1 3.85Å; H92-D118 IonicContact ND1-OD2 2.79Å; H92-D118 PolarHBondContact ND1-OD2 2.97Å
93I98.5Very high97.1Very high54 Ų5448.3 Ų48.328%0.27727%0.265SS..EExtended strand (participates in β ladder)trans-127.3130.2-176.8-56.4178.1000109.7T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.89Å; A10-I93 CarbonylContact O-C 3.52Å; A10-I93 VanDerWaalsContact O-CA 3.32Å; A10-I93 WeakPolarHBondContact O-CA 3.46Å; M11-I93 HydrophobicContact CB-CG1 4.2Å; M11-I93 HydrophobicContact CG-CD1 4.42Å; M11-I93 HydrophobicContact CG-CG1 3.95Å; M11-I93 HydrophobicContact SD-CD1 4.3Å; M11-I93 HydrophobicContact SD-CG1 4.46Å; I93-Q95 HydrophobicContact CG2-CG 3.87Å; I93-Y117 WeakPolarHBondContact O-CA 3.32Å; I93-Y117 VanDerWaalsContact O-CD2 3.29Å; I93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I93-D118 PolarHBondContact N-OD1 3.36Å; I93-D118 PolarHBondContact O-N 2.96Å
94I98.8Very high96.9Very high8 Ų851.4 Ų51.44%0.04129%0.292CS..EExtended strand (participates in β ladder)trans-104.5133.4162.2-57.7172.4000108T9 A10 Y73 L77 L80 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.28Å; A10-I94 HydrophobicContact CB-CB 4.45Å; A10-I94 PolarHBondContact N-O 2.65Å; A10-I94 PolarHBondContact O-N 2.79Å; Y73-I94 HydrophobicContact CD1-CB 4.11Å; Y73-I94 HydrophobicContact CD1-CD1 4.31Å; Y73-I94 HydrophobicContact CD1-CG2 3.86Å; Y73-I94 HydrophobicContact CE1-CB 4.35Å; Y73-I94 HydrophobicContact CE1-CG2 3.63Å; L77-I94 HydrophobicContact CB-CD1 4.4Å; L77-I94 HydrophobicContact CD2-CD1 3.94Å; L77-I94 HydrophobicContact CD2-CG1 3.74Å; L77-I94 HydrophobicContact CG-CD1 3.75Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.46Å; L80-I94 VanDerWaalsContact CD1-CD1 3.46Å; L80-I94 HydrophobicContact CD1-CG1 3.58Å; L80-I94 HydrophobicContact CG-CD1 4.46Å; I94-A116 WeakPolarHBondContact CA-O 3.45Å; I94-Y117 HydrophobicContact CG1-CD2 3.82Å; I94-Y117 HydrophobicContact CG1-CE2 4.18Å
95Q98.8Very high96.7Very high85 Ų8553.8 Ų53.840%0.39731%0.309SS..EExtended strand (participates in β ladder)trans-119.8143.2169.7-62.3173.4-79.600109.3Y8 T9 I93 S115 A116Y8-Q95 CarbonylContact O-C 3.6Å; Y8-Q95 VanDerWaalsContact O-CA 3.28Å; Y8-Q95 WeakPolarHBondContact O-CA 3.2Å; T9-Q95 HydrophobicContact CG2-CG 4.35Å; I93-Q95 HydrophobicContact CG2-CG 3.87Å; Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.48Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.33Å; Q95-A116 PolarHBondContact O-N 2.83Å
96R98.7Very high96.5Very high47 Ų4747.5 Ų47.518%0.17728%0.281CS..EExtended strand (participates in β ladder)trans-132.5135.6169.9-178-178.8175.2-165.7-5.7109.5F7 Y8 Y73 Y98 D113 Q114F7-R96 CarbonylContact C-O 3.56Å; F7-R96 WeakPolarHBondContact CA-O 3.19Å; Y8-R96 PolarHBondContact N-O 3.16Å; Y8-R96 PolarHBondContact O-N 3.14Å; Y73-R96 VanDerWaalsContact OH-CB 3.23Å; Y73-R96 WeakPolarHBondContact OH-CB 3.37Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; R96-Y98 HydrophobicContact CG-CD1 4.31Å; R96-D113 IonicContact CZ-OD1 3.95Å; R96-D113 IonicContact NE-OD1 3.45Å; R96-D113 PolarHBondContact NE-OD1 2.84Å; R96-D113 IonicContact NE-OD2 3.12Å; R96-D113 IonicContact NH2-OD1 3.58Å; R96-D113 PolarHBondContact NH2-OD1 3.43Å; R96-Q114 CarbonylContact C-O 3.46Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å
97M98.8Very high96.5Very high15 Ų1553 Ų537%0.07430%0.299CS..EExtended strand (participates in β ladder)trans-118.6128.4167.6-175.5-75.1-72.300108R5 Y6 F7 H112 D113 Q114R5-M97 WeakPolarHBondContact CD-SD 3.47Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 3.97Å; F7-M97 HydrophobicContact CD1-CG 3.71Å; F7-M97 HydrophobicContact CE1-CB 4.05Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 3.96Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.04Å; M97-D113 WeakPolarHBondContact O-CA 3.18Å; M97-Q114 HydrophobicContact CB-CG 4.02Å; M97-Q114 VanDerWaalsContact CE-CD 3.44Å; M97-Q114 HydrophobicContact CE-CG 3.88Å; M97-Q114 PolarHBondContact N-O 3.12Å; M97-Q114 PolarHBondContact O-N 3.02Å
98Y98.8Very high96.6Very high23 Ų2351.7 Ų51.79%0.0929%0.286CS..EExtended strand (participates in β ladder)trans-145.3158.6172.273.5-84.4000110.8Y6 Y8 R96 H112 D113 Y158Y6-Y98 VanDerWaalsContact CB-CE1 3.42Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.78Å; Y6-Y98 HydrophobicContact CG-CE1 4.22Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.76Å; Y6-Y98 PolarHBondContact N-O 3.12Å; Y6-Y98 PolarHBondContact O-N 3.42Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; Y8-Y98 HydrophobicContact CD1-CE1 4.49Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 AromaticContact CE1-CE1 3.9Å; Y8-Y98 HydrophobicContact CE1-CE1 3.9Å; Y8-Y98 AromaticContact CE2-CE1 3.67Å; Y8-Y98 HydrophobicContact CE2-CE1 3.67Å; Y8-Y98 AromaticContact CZ-CE1 3.48Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.48Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.85Å; R96-Y98 HydrophobicContact CG-CD1 4.31Å; Y98-H112 CarbonylContact C-O 3.5Å; Y98-H112 WeakPolarHBondContact CA-O 3.5Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.29Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.2Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å
99G98.8Very high96.9Very high0 Ų051 Ų510%029%0.286CS..EExtended strand (participates in β ladder)trans156.7-174.1-176.800000113.8M4 H112 L159M4-G99 CarbonylContact O-C 3.6Å; M4-G99 WeakPolarHBondContact O-CA 3.08Å; G99-H112 PolarHBondContact N-O 2.87Å; G99-H112 PolarHBondContact O-N 2.93Å; G99-L159 WeakPolarHBondContact O-CD2 3.2Å
100C98.8Very high97.2Very high0 Ų051.9 Ų51.90%027%0.27CS..EExtended strand (participates in β ladder)trans-133.8147.2-175.751.40000111.2S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.12Å; M4-C100 PolarHBondContact N-O 2.83Å; M4-C100 PolarHBondContact O-N 3.2Å; C100-L108 HydrophobicContact CB-CD1 3.58Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.25Å; C100-C163 WeakPolarHBondContact SG-CB 3.36Å; C100-C163 PolarHBondContact SG-O 3.37Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å
101D98.6Very high97.4Very high29 Ų2951.2 Ų51.216%0.15526%0.263CS..EExtended strand (participates in β ladder)trans-109.9136.1171.6-51.4-27.6000108.7H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.54Å; H2-D101 WeakPolarHBondContact O-CA 3.45Å; S3-D101 WeakPolarHBondContact CB-OD1 3.5Å; R5-D101 IonicContact CZ-OD1 3.7Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 PolarHBondContact NE-OD1 2.86Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 3.28Å; R5-D101 IonicContact NH2-OD2 3.73Å; R5-D101 PolarHBondContact NH2-OD2 2.8Å; D101-L109 WeakPolarHBondContact O-CB 3.36Å; D101-L109 PolarHBondContact O-N 2.83Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.31Å; D101-R110 PolarHBondContact O-N 3.32Å; D101-H112 VanDerWaalsContact CG-NE2 3.34Å; D101-H112 IonicContact OD1-CD2 2.82Å; D101-H112 IonicContact OD1-NE2 3.59Å; D101-H112 PolarHBondContact OD1-NE2 2.86Å; D101-H112 IonicContact OD2-CD2 3.56Å; D101-H112 IonicContact OD2-CE1 3.95Å; D101-H112 IonicContact OD2-NE2 3.37Å; D101-H112 PolarHBondContact OD2-NE2 3.39Å
102L98.3Very high97.5Very high3 Ų348.9 Ų48.92%0.01624%0.244CC..EExtended strand (participates in β ladder)trans-106.1136.5174.1-56.2-177.4000111.2S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.38Å; S1-L102 VanDerWaalsContact CB-O 3.28Å; S1-L102 WeakPolarHBondContact CB-O 3.25Å; H2-L102 PolarHBondContact N-O 3.29Å; H2-L102 VanDerWaalsContact N-O 3.15Å; H2-L102 PolarHBondContact O-N 3.36Å; L102-R107 CarbonylContact C-O 3.57Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.4Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.82Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L102-L167 HydrophobicContact CD1-CB 4.3Å; L102-L167 HydrophobicContact CD1-CD2 3.7Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CD2-CD2 4.5Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; L102-R168 HydrophobicContact CD1-CG 4Å
103G97Very high97.6Very high7 Ų748.3 Ų48.37%0.07224%0.242CC..  trans-68173.316900000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.75Å; G103-G106 WeakPolarHBondContact O-CA 3.29Å; G103-G106 PolarHBondContact O-N 2.93Å; G103-R107 PolarHBondContact N-O 2.85Å
104P93.9Very high97.6Very high123 Ų12350.1 Ų50.180%0.79925%0.249SC*.THydrogen-bonded Turntrans-59.6-24.6175.1-23.134.3000114G106P104-G106 PolarHBondContact O-N 2.87Å
105D93.6Very high97.6Very high114 Ų11450.5 Ų50.561%0.6125%0.253SS*.THydrogen-bonded Turntrans-801.9174.567.1-13.8000113.3G103 R107G103-D105 PolarHBondContact O-N 2.75Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact OD1-N 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.41Å; D105-R107 VanDerWaalsContact OD2-CG 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.42Å
106G92.2Very high97.6Very high22 Ų2247.2 Ų47.223%0.22724%0.24CC..SBendtrans71.88.1-178.600000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.29Å; G103-G106 PolarHBondContact O-N 2.93Å; P104-G106 PolarHBondContact O-N 2.87Å; G106-R168 VanDerWaalsContact O-CZ 3.32Å; G106-R168 PolarHBondContact O-NE 3.29Å; G106-R168 VanDerWaalsContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 3.31Å
107R96Very high97.6Very high174 Ų17445.5 Ų45.566%0.65723%0.234SC*.SBendtrans-88156.5177.1-58.2-17785.5112.1-0.3110.7L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.57Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.4Å; G103-R107 PolarHBondContact N-O 2.85Å; D105-R107 HydrophobicContact CB-CG 4.48Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact OD1-N 3.23Å; D105-R107 WeakPolarHBondContact OD2-CD 3.41Å; D105-R107 VanDerWaalsContact OD2-CG 3.29Å; D105-R107 WeakPolarHBondContact OD2-CG 3.42Å; R107-L109 PolarHBondContact O-N 2.89Å; R107-L109 VanDerWaalsContact O-N 3.13Å
108L98Very high97.5Very high52 Ų5248 Ų4827%0.27225%0.247SC..EExtended strand (participates in β ladder)trans-57.7118.9174.6-177.870.1000109.5C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.58Å; L108-R110 WeakPolarHBondContact CD1-O 3.28Å; L108-L129 HydrophobicContact CD2-CD1 4.34Å; L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.71Å; L108-V164 HydrophobicContact CB-CG2 3.96Å; L108-V164 HydrophobicContact CD1-CG2 4.01Å
109L97.8Very high97.5Very high122 Ų12249.7 Ų49.764%0.63927%0.272SS*.EExtended strand (participates in β ladder)trans-91.1-43.5171.6179.263.3000110.4D101 R107D101-L109 WeakPolarHBondContact O-CB 3.36Å; D101-L109 PolarHBondContact O-N 2.83Å; R107-L109 PolarHBondContact O-N 2.89Å; R107-L109 VanDerWaalsContact O-N 3.13Å
110R97.8Very high97.5Very high105 Ų10557.3 Ų57.340%0.39631%0.305SS..EExtended strand (participates in β ladder)trans-157.2137.8-178.2-174.4167.5177.1156.8-0.1112.2C100 D101 L108 H112 Q127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 WeakPolarHBondContact CA-O 3.2Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 3.31Å; D101-R110 PolarHBondContact O-N 3.32Å; L108-R110 WeakPolarHBondContact CD1-O 3.28Å; R110-H112 VanDerWaalsContact CD-CE1 3.4Å; R110-H112 WeakPolarHBondContact CD-CE1 3.31Å; R110-H112 PolarHBondContact NE-CE1 3.26Å; R110-H112 VanDerWaalsContact NE-CE1 3.31Å; R110-Q127 VanDerWaalsContact CZ-NE2 3.3Å
111G98.5Very high97.5Very high6 Ų663.7 Ų63.76%0.06234%0.339CS..EExtended strand (participates in β ladder)trans-99150.8165.700000111.4
112H98.6Very high97.5Very high21 Ų2162.8 Ų62.810%0.09733%0.334CS..EExtended strand (participates in β ladder)trans-133137.6179.7-56-92.5000110.1R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CE1 3.04Å; R5-H112 PolarHBondContact NH2-NE2 3.23Å; M97-H112 HydrophobicContact CE-CB 3.8Å; M97-H112 HydrophobicContact SD-CB 4.04Å; Y98-H112 CarbonylContact C-O 3.5Å; Y98-H112 WeakPolarHBondContact CA-O 3.5Å; Y98-H112 VanDerWaalsContact CB-O 3.29Å; Y98-H112 WeakPolarHBondContact CB-O 3.29Å; G99-H112 PolarHBondContact N-O 2.87Å; G99-H112 PolarHBondContact O-N 2.93Å; D101-H112 VanDerWaalsContact CG-NE2 3.34Å; D101-H112 IonicContact OD1-CD2 2.82Å; D101-H112 IonicContact OD1-NE2 3.59Å; D101-H112 PolarHBondContact OD1-NE2 2.86Å; D101-H112 IonicContact OD2-CD2 3.56Å; D101-H112 IonicContact OD2-CE1 3.95Å; D101-H112 IonicContact OD2-NE2 3.37Å; D101-H112 PolarHBondContact OD2-NE2 3.39Å; R110-H112 VanDerWaalsContact CD-CE1 3.4Å; R110-H112 WeakPolarHBondContact CD-CE1 3.31Å; R110-H112 PolarHBondContact NE-CE1 3.26Å; R110-H112 VanDerWaalsContact NE-CE1 3.31Å
113D98.8Very high97.5Very high4 Ų462.8 Ų62.82%0.02133%0.334CS..EExtended strand (participates in β ladder)trans-151.9113.5162.1-170.988.1000108.2R96 M97 Y98 A124 L125 L155R96-D113 IonicContact CZ-OD1 3.95Å; R96-D113 IonicContact NE-OD1 3.45Å; R96-D113 PolarHBondContact NE-OD1 2.84Å; R96-D113 IonicContact NE-OD2 3.12Å; R96-D113 IonicContact NH2-OD1 3.58Å; R96-D113 PolarHBondContact NH2-OD1 3.43Å; M97-D113 WeakPolarHBondContact O-CA 3.18Å; Y98-D113 VanDerWaalsContact CB-OD1 3.31Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.2Å; D113-A124 WeakPolarHBondContact O-CA 3.12Å; D113-L125 HydrophobicContact CB-CB 3.88Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 PolarHBondContact O-N 3.05Å; D113-L155 HydrophobicContact CB-CD1 4.19Å
114Q98.7Very high97.6Very high92 Ų9263.9 Ų63.943%0.4334%0.342SS..EExtended strand (participates in β ladder)trans-142.5140.6-179.166-168.320.300110.5R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.46Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.38Å; M97-Q114 HydrophobicContact CB-CG 4.02Å; M97-Q114 VanDerWaalsContact CE-CD 3.44Å; M97-Q114 HydrophobicContact CE-CG 3.88Å; M97-Q114 PolarHBondContact N-O 3.12Å; M97-Q114 PolarHBondContact O-N 3.02Å; Q114-I123 WeakPolarHBondContact CA-O 3.43Å; Q114-A124 HydrophobicContact CB-CB 3.93Å
115S98.8Very high97.9Very high16 Ų1658.8 Ų58.811%0.11231%0.308CS..EExtended strand (participates in β ladder)trans-123.6145.6178.5-58.10000111Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.57Å; Q95-S115 WeakPolarHBondContact O-CA 3.48Å; S115-Y122 WeakPolarHBondContact O-CB 3.17Å; S115-Y122 PolarHBondContact O-N 2.93Å; S115-I123 PolarHBondContact N-O 3.38Å; S115-I123 PolarHBondContact O-N 3.49Å
116A98.8Very high98.1Very high17 Ų1755.5 Ų55.514%0.1429%0.29CS..EExtended strand (participates in β ladder)trans-125.8150.8175.900000110.3I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.45Å; Q95-A116 HydrophobicContact CB-CB 4.39Å; Q95-A116 PolarHBondContact N-O 3.33Å; Q95-A116 PolarHBondContact O-N 2.83Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.32Å; A116-K120 WeakPolarHBondContact CB-O 3.21Å
117Y98.8Very high98.3Very high11 Ų1160.9 Ų60.94%0.04331%0.31CS..EExtended strand (participates in β ladder)trans-127.5126.9175-172.9-123.1000110L77 L80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.41Å; L80-Y117 HydrophobicContact CB-CD1 4.47Å; L80-Y117 HydrophobicContact CB-CD2 4.23Å; L80-Y117 HydrophobicContact CB-CE1 4.09Å; L80-Y117 HydrophobicContact CB-CE2 3.84Å; L80-Y117 HydrophobicContact CD1-CD2 3.44Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.44Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.83Å; L80-Y117 HydrophobicContact CG-CD2 4.46Å; L80-Y117 HydrophobicContact CG-CE2 4.5Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.38Å; Y84-Y117 HydrophobicContact CE2-CD1 3.38Å; Y84-Y117 AromaticContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CE1 3.68Å; Y84-Y117 HydrophobicContact CE2-CG 4.37Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 PolarHBondContact OE1-OH 3.11Å; H92-Y117 HydrophobicContact CB-CE2 3.83Å; H92-Y117 WeakPolarHBondContact CB-OH 3.33Å; H92-Y117 VanDerWaalsContact CG-OH 3.24Å; H92-Y117 AromaticContact ND1-CZ 3.95Å; H92-Y117 PolarHBondContact ND1-OH 2.82Å; I93-Y117 WeakPolarHBondContact O-CA 3.32Å; I93-Y117 VanDerWaalsContact O-CD2 3.29Å; I93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.82Å; I94-Y117 HydrophobicContact CG1-CE2 4.18Å; Y117-G119 PolarHBondContact O-N 3.48Å; Y117-G119 VanDerWaalsContact O-N 3.16Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 3.25Å
118D98.3Very high98.4Very high66 Ų6656.4 Ų56.435%0.35330%0.298SS..THydrogen-bonded Turntrans49.340-175.7-64.7-20.2000113.3H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 2.95Å; H92-D118 WeakPolarHBondContact CB-OD1 3.23Å; H92-D118 IonicContact CE1-OD2 3.76Å; H92-D118 IonicContact CG-OD1 3.75Å; H92-D118 IonicContact CG-OD2 2.65Å; H92-D118 IonicContact ND1-OD1 3.85Å; H92-D118 IonicContact ND1-OD2 2.79Å; H92-D118 PolarHBondContact ND1-OD2 2.97Å; I93-D118 PolarHBondContact N-OD1 3.36Å; I93-D118 PolarHBondContact O-N 2.96Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.98Å
119G97.7Very high98.4Very high59 Ų5954.5 Ų54.561%0.60829%0.289SS*.THydrogen-bonded Turntrans78.55.8177.200000115.3Y117Y117-G119 PolarHBondContact O-N 3.48Å; Y117-G119 VanDerWaalsContact O-N 3.16Å
120K98.6Very high98.5Very high160 Ų16052 Ų5270%0.69628%0.282SS*.EExtended strand (participates in β ladder)trans-112.3147.4175.8-62.7-178-178.7178.80110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.32Å; A116-K120 WeakPolarHBondContact CB-O 3.21Å; Y117-K120 PolarHBondContact N-O 3.43Å; Y117-K120 PolarHBondContact O-N 3.25Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 2.98Å; K120-Y122 PolarHBondContact O-N 3.28Å
121D98.8Very high98.5Very high134 Ų13448.8 Ų48.872%0.71728%0.275SS*.EExtended strand (participates in β ladder)trans-53.5137174.5-68.8-12.6000110.5A135D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å
122Y98.8Very high98.5Very high10 Ų1049 Ų494%0.03927%0.274CS..EExtended strand (participates in β ladder)trans-116.4-62.6178.4-178.7-112000110.4L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.41Å; L80-Y122 HydrophobicContact CD2-CE1 3.78Å; L80-Y122 HydrophobicContact CD2-CE2 3.63Å; L80-Y122 VanDerWaalsContact CD2-OH 3.23Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.41Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.13Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.25Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.24Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; S115-Y122 WeakPolarHBondContact O-CB 3.17Å; S115-Y122 PolarHBondContact O-N 2.93Å; K120-Y122 PolarHBondContact O-N 3.28Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.95Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.08Å; Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 VanDerWaalsContact CE2-CA 3.45Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.43Å
123I98.8Very high98.5Very high4 Ų451.8 Ų51.82%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-150.9141.5179.7-164.7167.3000110.6Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.43Å; S115-I123 PolarHBondContact N-O 3.38Å; S115-I123 PolarHBondContact O-N 3.49Å; I123-W132 HydrophobicContact CD1-CB 4.32Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.49Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; I123-T133 WeakPolarHBondContact CA-O 3.37Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; I123-Q143 HydrophobicContact CD1-CB 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å
124A98.9Very high98.5Very high29 Ų2952.7 Ų52.724%0.2430%0.301CS..EExtended strand (participates in β ladder)trans-135.2140.1178.300000111.8D113 Q114 W132 T133D113-A124 WeakPolarHBondContact O-CA 3.12Å; Q114-A124 HydrophobicContact CB-CB 3.93Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; A124-T133 PolarHBondContact N-O 2.96Å; A124-T133 PolarHBondContact O-N 3.1Å
125L98.9Very high98.5Very high16 Ų1651.1 Ų51.18%0.08430%0.304CS..EExtended strand (participates in β ladder)trans-72.1128.5169.3-175.467.7000108.8D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.88Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 PolarHBondContact O-N 3.05Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.98Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.36Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å
126N98.7Very high98.5Very high45 Ų4553 Ų5324%0.24131%0.312CS..  trans-72.7164179.6-68.2-28.8000111.2D128 L129 S131 W132 T133N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.11Å; N126-L129 PolarHBondContact O-N 2.66Å; N126-S131 WeakPolarHBondContact CB-O 3.27Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-OG 3.5Å; N126-W132 PolarHBondContact ND2-N 3.28Å; N126-W132 PolarHBondContact ND2-O 2.85Å; N126-T133 PolarHBondContact ND2-OG1 3.38Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127Q97.4Very high98.5Very high136 Ų13657.4 Ų57.464%0.63634%0.338SS*.THydrogen-bonded Turntrans-61.9-21.3-178-68-179.91500113.7R110 L129R110-Q127 VanDerWaalsContact CZ-NE2 3.3Å; Q127-L129 PolarHBondContact O-N 2.85Å
128D97.9Very high98.4Very high79 Ų7957.1 Ų57.142%0.42234%0.337SS..THydrogen-bonded Turntrans-71.7-6.9174.46514.3000113.5N126 S130 S131N126-D128 PolarHBondContact O-N 2.89Å; N126-D128 VanDerWaalsContact O-N 3.11Å; D128-S130 PolarHBondContact O-N 3.49Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 3.44Å; D128-S130 PolarHBondContact OD1-N 3.48Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.6Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.17Å; D128-S131 PolarHBondContact OD1-OG 2.89Å; D128-S131 WeakPolarHBondContact OD2-CB 3.25Å; D128-S131 PolarHBondContact OD2-OG 3.46Å
129L98.3Very high98.4Very high12 Ų1254 Ų546%0.06332%0.32CS..SBendtrans52.328-176.2-51.5-177.7000113.8L108 L125 N126 Q127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.34Å; L125-L129 HydrophobicContact CD2-CD2 3.78Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 PolarHBondContact O-N 2.66Å; Q127-L129 PolarHBondContact O-N 2.85Å; L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.31Å
130S98.1Very high98.5Very high71 Ų7154.8 Ų54.850%0.49731%0.308SS..SBendtrans-139-21.5-177.362.20000113.7D128D128-S130 PolarHBondContact O-N 3.49Å; D128-S130 VanDerWaalsContact O-N 3.1Å; D128-S130 PolarHBondContact O-OG 3.44Å; D128-S130 PolarHBondContact OD1-N 3.48Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.6Å
131S98.4Very high98.5Very high37 Ų3750 Ų5026%0.25929%0.29SS..  trans-120.3165.6178.469.20000112.7N126 D128N126-S131 WeakPolarHBondContact CB-O 3.27Å; N126-S131 WeakPolarHBondContact CB-OG 3.37Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-OG 3.5Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.17Å; D128-S131 PolarHBondContact OD1-OG 2.89Å; D128-S131 WeakPolarHBondContact OD2-CB 3.25Å; D128-S131 PolarHBondContact OD2-OG 3.46Å
132W98.8Very high98.5Very high10 Ų1044.4 Ų44.44%0.03826%0.261CS..EExtended strand (participates in β ladder)trans-121.8147-175.8-60.994.7000111.5I123 A124 L125 N126 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.32Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.49Å; I123-W132 HydrophobicContact CG1-CB 4.38Å; I123-W132 HydrophobicContact CG1-CE3 3.98Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.23Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.02Å; L125-W132 HydrophobicContact CD1-CZ2 3.95Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; N126-W132 PolarHBondContact ND2-N 3.28Å; N126-W132 PolarHBondContact ND2-O 2.85Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.49Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.75Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.24Å; W132-W146 HydrophobicContact CH2-CE3 3.24Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.88Å; W132-L155 HydrophobicContact CZ3-CD1 4.42Å
133T98.8Very high98.5Very high80 Ų8045.8 Ų45.849%0.49127%0.267SS..EExtended strand (participates in β ladder)trans-108.9115.3164.5-65.60000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.37Å; A124-T133 PolarHBondContact N-O 2.96Å; A124-T133 PolarHBondContact O-N 3.1Å; N126-T133 PolarHBondContact ND2-OG1 3.38Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.8Very high98.4Very high23 Ų2353.1 Ų53.119%0.1930%0.295CS..EExtended strand (participates in β ladder)trans-94.3133174.400000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.95Å; A134-Q143 HydrophobicContact CB-CB 4.4Å
135A98.6Very high98.4Very high59 Ų5957.2 Ų57.249%0.48831%0.307SS..SBendtrans-75.5-31.4-175.800000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.3Å; D121-A135 WeakPolarHBondContact O-CB 3.49Å; Y122-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 PolarHBondContact O-N 2.95Å
136D98.4Very high98.4Very high55 Ų5559.8 Ų59.829%0.29432%0.316SS..SBendtrans-151.7-175.1-1796721.9000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.31Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.4Å; Y84-D136 PolarHBondContact OH-OD1 3.22Å; Y84-D136 PolarHBondContact OH-OD2 3.33Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.08Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.16Å; D136-A138 PolarHBondContact OD1-N 3.42Å; D136-A139 PolarHBondContact O-N 3.24Å; D136-A139 PolarHBondContact OD1-N 2.84Å; D136-Q140 WeakPolarHBondContact O-CG 3.31Å; D136-Q140 PolarHBondContact O-N 2.96Å
137T98.1Very high98.4Very high110 Ų11062.2 Ų62.268%0.67533%0.326SS*.Hα-helixtrans-64.7-29.1-179.151.10000113.5
138A98Very high98.4Very high4 Ų459.9 Ų59.93%0.03333%0.33CS..Hα-helixtrans-71.6-44.1175.500000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.62Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.37Å; Y122-A138 PolarHBondContact OH-O 3.08Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.08Å; D136-A138 WeakPolarHBondContact OD1-CA 3.49Å; D136-A138 WeakPolarHBondContact OD1-CB 3.16Å; D136-A138 PolarHBondContact OD1-N 3.42Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.87Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 2.79Å
139A98.6Very high98.5Very high0 Ų058.9 Ų58.90%033%0.332CS..Hα-helixtrans-60.7-33.4174.500000113.5Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.77Å; Y122-A139 HydrophobicContact CE1-CB 4.46Å; Y122-A139 VanDerWaalsContact CE2-CA 3.45Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 3.24Å; D136-A139 PolarHBondContact OD1-N 2.84Å; A139-I141 PolarHBondContact O-N 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.38Å; A139-T142 PolarHBondContact O-N 3.16Å; A139-Q143 PolarHBondContact O-N 3.01Å
140Q98.8Very high98.5Very high76 Ų7665.8 Ų65.836%0.35536%0.358SS..Hα-helixtrans-61.1-27.7174-72.8174.1800113A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.95Å; D136-Q140 WeakPolarHBondContact O-CG 3.31Å; D136-Q140 PolarHBondContact O-N 2.96Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.87Å; Q140-Q143 PolarHBondContact O-N 3.1Å; Q140-R144 WeakPolarHBondContact O-CG 3.45Å; Q140-R144 PolarHBondContact O-N 3.41Å; Q140-R144 VanDerWaalsContact O-N 3.11Å
141I98.4Very high98.5Very high61 Ų6163.8 Ų63.831%0.31334%0.342SS..Hα-helixtrans-65.5-45.2173.7-57.9170.3000109.7Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.2Å; Y83-I141 HydrophobicContact CD2-CB 4.49Å; Y83-I141 HydrophobicContact CD2-CD1 4.44Å; Y83-I141 HydrophobicContact CE1-CG2 4.19Å; Y83-I141 HydrophobicContact CE2-CB 4.19Å; Y83-I141 HydrophobicContact CE2-CG2 3.96Å; Y83-I141 HydrophobicContact CG-CD1 4.18Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.41Å; A138-I141 PolarHBondContact O-N 2.79Å; A139-I141 PolarHBondContact O-N 3.32Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.2Å
142T98.4Very high98.5Very high16 Ų1662.4 Ų62.410%0.09833%0.333CS..Hα-helixtrans-64.2-45.6175.2-670000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.27Å; Y122-T142 PolarHBondContact OH-OG1 3.43Å; I123-T142 HydrophobicContact CD1-CG2 4.11Å; A139-T142 WeakPolarHBondContact O-CB 3.38Å; A139-T142 PolarHBondContact O-N 3.16Å; T142-R144 PolarHBondContact O-N 3.5Å; T142-K145 WeakPolarHBondContact O-CB 3.46Å; T142-K145 PolarHBondContact O-N 3.13Å; T142-K145 VanDerWaalsContact O-N 3.15Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 WeakPolarHBondContact O-CB 3.35Å; T142-W146 PolarHBondContact O-N 3.46Å
143Q98.8Very high98.5Very high39 Ų3967.1 Ų67.118%0.18236%0.355CS..Hα-helixtrans-52.3-53.2178.4176.4174.912.600111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.93Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.49Å; A134-Q143 HydrophobicContact CB-CB 4.4Å; A139-Q143 PolarHBondContact O-N 3.01Å; Q140-Q143 PolarHBondContact O-N 3.1Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.35Å; Q143-W146 PolarHBondContact O-N 3.45Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 2.97Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.25Å; Q143-E147 PolarHBondContact O-N 3.22Å
144R98.7Very high98.4Very high158 Ų15869.6 Ų69.660%0.59636%0.361SS*.Hα-helixtrans-59.2-39.3-179.4-68.8170.6-1681567.6112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.45Å; Q140-R144 PolarHBondContact O-N 3.41Å; Q140-R144 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.5Å; R144-A148 WeakPolarHBondContact O-CB 3.39Å; R144-A148 PolarHBondContact O-N 2.77Å
145K98.2Very high98.4Very high115 Ų11569.5 Ų69.550%0.536%0.358SS..Hα-helixtrans-65.5-43176-71.6178.3175.3-173.20111.6Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.12Å; I141-K145 WeakPolarHBondContact O-CG 3.39Å; I141-K145 PolarHBondContact O-N 3.2Å; T142-K145 WeakPolarHBondContact O-CB 3.46Å; T142-K145 PolarHBondContact O-N 3.13Å; T142-K145 VanDerWaalsContact O-N 3.15Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.35Å; K145-A148 PolarHBondContact O-N 3.34Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 3.4Å
146W98.5Very high98.4Very high70 Ų7072 Ų7227%0.26535%0.354SS..Hα-helixtrans-70.5-36.8-178.7-76.79.3000112.6I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.12Å; I123-W146 HydrophobicContact CG2-CZ3 3.82Å; W132-W146 AromaticContact CD2-CE3 3.97Å; W132-W146 HydrophobicContact CD2-CE3 3.97Å; W132-W146 AromaticContact CE2-CE3 3.75Å; W132-W146 AromaticContact CE3-CE3 3.84Å; W132-W146 HydrophobicContact CE3-CE3 3.84Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.24Å; W132-W146 HydrophobicContact CH2-CE3 3.24Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CH2-CZ3 3.26Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.95Å; W132-W146 HydrophobicContact CZ2-CZ3 3.95Å; W132-W146 AromaticContact CZ3-CE3 3.51Å; W132-W146 HydrophobicContact CZ3-CE3 3.51Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.71Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.38Å; T142-W146 HydrophobicContact CG2-CZ2 3.91Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 WeakPolarHBondContact O-CB 3.35Å; T142-W146 PolarHBondContact O-N 3.46Å; Q143-W146 PolarHBondContact O-N 3.45Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.49Å; W146-R150 PolarHBondContact O-N 2.88Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.91Å
147E98.6Very high98.4Very high95 Ų9572.4 Ų72.444%0.44437%0.366SS..Hα-helixtrans-64.2-48.5171.9-72.5168.9173.600110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.23Å; Q143-E147 WeakPolarHBondContact CG-OE1 2.97Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CG 3.25Å; Q143-E147 PolarHBondContact O-N 3.22Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.9Å; E147-R150 PolarHBondContact O-N 3.25Å
148A98.6Very high98.4Very high88 Ų8869.9 Ų69.973%0.72734%0.344SS*.Hα-helixtrans-60.4-36.1177.200000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.39Å; R144-A148 PolarHBondContact O-N 2.77Å; K145-A148 PolarHBondContact O-N 3.34Å
149A98.3Very high98.5Very high57 Ų5769.8 Ų69.847%0.47134%0.343SS..THydrogen-bonded Turntrans-89.54.3177.700000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 3.4Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.49Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 2.9Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.32Å
150R98.2Very high98.4Very high158 Ų15874 Ų7460%0.59636%0.363SS*.THydrogen-bonded Turntrans51.540.4-179.4-60.6176.1171.4-134.57.9113.8W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.25Å; R150-A152 PolarHBondContact O-N 3.43Å; R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 2.95Å; R150-E153 IonicContact NE-OE1 3.68Å; R150-E153 IonicContact NH1-OE1 3.82Å; R150-E153 PolarHBondContact NH1-OE1 3.29Å; R150-E153 IonicContact NH1-OE2 3.39Å; R150-E153 PolarHBondContact O-N 3.33Å; R150-E153 VanDerWaalsContact O-N 3.17Å
151V98.5Very high98.4Very high28 Ų2871.4 Ų71.417%0.1736%0.356CS..Hα-helixtrans-61.9-33.5-177.1176.20000111.8W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.32Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.96Å; W146-V151 HydrophobicContact CB-CG2 3.94Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.25Å; W146-V151 HydrophobicContact CG-CB 4.09Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.91Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 3.32Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.85Å; V151-Q154 PolarHBondContact O-N 3.12Å; V151-L155 HydrophobicContact CG1-CD1 4.09Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 3.12Å; V151-L155 VanDerWaalsContact O-N 3.1Å
152A98.6Very high98.4Very high8 Ų871.7 Ų71.77%0.06636%0.358CS..Hα-helixtrans-60-37.6177.800000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.98Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 3.43Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.16Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 3.24Å
153E98.3Very high98.4Very high109 Ų10971 Ų7151%0.50935%0.354SS..Hα-helixtrans-63.1-39.9178-63177.5-163.900111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.25Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 2.95Å; R150-E153 IonicContact NE-OE1 3.68Å; R150-E153 IonicContact NH1-OE1 3.82Å; R150-E153 PolarHBondContact NH1-OE1 3.29Å; R150-E153 IonicContact NH1-OE2 3.39Å; R150-E153 PolarHBondContact O-N 3.33Å; R150-E153 VanDerWaalsContact O-N 3.17Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.85Å; E153-A157 WeakPolarHBondContact O-CB 3.23Å; E153-A157 PolarHBondContact O-N 3.07Å
154Q97.8Very high98.4Very high132 Ų13269.5 Ų69.562%0.61735%0.347SS*.Hα-helixtrans-67.7-42.8178-60.6176.241.700111.7V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.12Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.09Å; Q154-A157 PolarHBondContact O-N 3.19Å; Q154-Y158 PolarHBondContact O-N 3.03Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155L98.4Very high98.4Very high22 Ų2267.5 Ų67.512%0.11535%0.345CS..Hα-helixtrans-66.9-42177.2-69.4173.6000111.4D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.19Å; L125-L155 HydrophobicContact CD2-CB 4.17Å; L125-L155 HydrophobicContact CD2-CD1 4.36Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.88Å; W132-L155 HydrophobicContact CZ3-CD1 4.42Å; V151-L155 HydrophobicContact CG1-CD1 4.09Å; V151-L155 HydrophobicContact CG1-CG 4.37Å; V151-L155 PolarHBondContact O-N 3.12Å; V151-L155 VanDerWaalsContact O-N 3.1Å; A152-L155 PolarHBondContact O-N 3.16Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.42Å; L155-Y158 PolarHBondContact O-N 2.86Å; L155-L159 WeakPolarHBondContact O-CB 3.36Å; L155-L159 WeakPolarHBondContact O-CG 3.49Å; L155-L159 PolarHBondContact O-N 3.13Å
156R98.5Very high98.4Very high110 Ų11065 Ų6542%0.41533%0.332SS..Hα-helixtrans-57.4-47.6174.4-177.9178.3175.7177.14.6111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.1Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.27Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.26Å; A152-R156 PolarHBondContact O-N 3.24Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.43Å; R156-L159 PolarHBondContact O-N 2.86Å; R156-L159 VanDerWaalsContact O-N 3.16Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.23Å; R156-E160 IonicContact CZ-OE1 2.87Å; R156-E160 IonicContact CZ-OE2 3.08Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.14Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.08Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 VanDerWaalsContact NE-OE2 3.08Å; R156-E160 IonicContact NH2-OE1 2.86Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 VanDerWaalsContact NH2-OE1 3.08Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.39Å; R156-E160 PolarHBondContact O-N 3.27Å
157A98.6Very high98.4Very high65 Ų6561.7 Ų61.754%0.53732%0.32SS..Hα-helixtrans-58.5-39.5177.500000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.23Å; E153-A157 PolarHBondContact O-N 3.07Å; Q154-A157 PolarHBondContact O-N 3.19Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.42Å; A157-G161 PolarHBondContact O-N 3.37Å; A157-G161 VanDerWaalsContact O-N 3.12Å
158Y98.4Very high98.3Very high57 Ų5763 Ų6322%0.22432%0.321CS..Hα-helixtrans-67.1-47.8173.4169.6-98.8000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.92Å; Q154-Y158 PolarHBondContact O-N 3.03Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; L155-Y158 PolarHBondContact O-N 2.86Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.43Å; Y158-G161 CarbonylContact O-C 3.48Å; Y158-G161 PolarHBondContact O-N 3.03Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.43Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 3.49Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.77Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 2.94Å
159L98.7Very high98.3Very high1 Ų164.3 Ų64.31%0.00531%0.307CS..Hα-helixtrans-68.7-37.1-174-70.2168.8000112.5G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.2Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L155-L159 WeakPolarHBondContact O-CB 3.36Å; L155-L159 WeakPolarHBondContact O-CG 3.49Å; L155-L159 PolarHBondContact O-N 3.13Å; R156-L159 PolarHBondContact O-N 2.86Å; R156-L159 VanDerWaalsContact O-N 3.16Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å
160E98.3Very high98.2Very high89 Ų8961.7 Ų61.742%0.41629%0.285SS..Hα-helixtrans-82-24.7176.7-68.3178.9162.200113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.42Å; L108-E160 HydrophobicContact CD2-CG 3.71Å; L129-E160 HydrophobicContact CD1-CG 4.31Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.23Å; R156-E160 IonicContact CZ-OE1 2.87Å; R156-E160 IonicContact CZ-OE2 3.08Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.14Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.08Å; R156-E160 PolarHBondContact NE-OE2 3.32Å; R156-E160 VanDerWaalsContact NE-OE2 3.08Å; R156-E160 IonicContact NH2-OE1 2.86Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 VanDerWaalsContact NH2-OE1 3.08Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.39Å; R156-E160 PolarHBondContact O-N 3.27Å
161G98.3Very high98.2Very high21 Ų2154.8 Ų54.822%0.21626%0.26CS..THydrogen-bonded Turntrans-106.4-97.9-178.700000112.8A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.37Å; A157-G161 VanDerWaalsContact O-N 3.12Å; Y158-G161 CarbonylContact O-C 3.48Å; Y158-G161 PolarHBondContact O-N 3.03Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.5Å; G161-C163 VanDerWaalsContact O-N 3.12Å; G161-V164 WeakPolarHBondContact O-CB 3.46Å; G161-V164 PolarHBondContact O-N 2.85Å; G161-E165 PolarHBondContact O-N 2.88Å
162L98.1Very high98.1Very high68 Ų6859.1 Ų59.136%0.35628%0.278SS..Hα-helixtrans-54.5-37.1-169.6-70.5177.1000113.7Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.43Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 3.49Å; L162-E165 PolarHBondContact O-N 3.08Å; L162-W166 WeakPolarHBondContact O-CB 3.24Å; L162-W166 PolarHBondContact O-N 3.35Å
163C98.5Very high97.9Very high0 Ų060.5 Ų60.50%028%0.284CS..Hα-helixtrans-60.7-47.4178-169.60000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.23Å; M4-C163 WeakPolarHBondContact CE-O 3.38Å; M4-C163 WeakPolarHBondContact CE-SG 3.49Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.37Å; C100-C163 PolarHBondContact N-SG 3.25Å; C100-C163 WeakPolarHBondContact SG-CB 3.36Å; C100-C163 PolarHBondContact SG-O 3.37Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.77Å; Y158-C163 HydrophobicContact CE2-CB 4.44Å; Y158-C163 WeakPolarHBondContact O-CB 3.42Å; Y158-C163 PolarHBondContact O-N 2.94Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 3.5Å; G161-C163 VanDerWaalsContact O-N 3.12Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.41Å; C163-L167 PolarHBondContact O-N 3.07Å
164V98.5Very high97.7Very high8 Ų855.4 Ų55.45%0.04826%0.261CS..Hα-helixtrans-65.6-44.2179.2174.10000110.7L102 L108 L159 G161 R168L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.82Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L108-V164 HydrophobicContact CB-CG2 3.96Å; L108-V164 HydrophobicContact CD1-CG2 4.01Å; L159-V164 WeakPolarHBondContact O-CG2 3.47Å; G161-V164 WeakPolarHBondContact O-CB 3.46Å; G161-V164 PolarHBondContact O-N 2.85Å; V164-R168 WeakPolarHBondContact O-CG 3.23Å; V164-R168 PolarHBondContact O-N 3.28Å
165E98.4Very high97.5Very high116 Ų11654.1 Ų54.154%0.54225%0.254SS..Hα-helixtrans-60.8-49.1179.2-70.1173.9-174.300112G161 L162 R168 R169G161-E165 PolarHBondContact O-N 2.88Å; L162-E165 PolarHBondContact O-N 3.08Å; E165-R168 PolarHBondContact O-N 2.91Å; E165-R169 PolarHBondContact O-N 3.13Å
166W98.2Very high97Very high63 Ų6360.6 Ų60.624%0.23928%0.283CS..Hα-helixtrans-67.9-40.7179.8-82108.1000112.4M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.42Å; Y58-W166 AromaticContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CH2 3.53Å; Y58-W166 HydrophobicContact CD2-CZ2 4.09Å; Y58-W166 AromaticContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CD2-CZ3 3.94Å; Y58-W166 HydrophobicContact CE2-CE3 4.39Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; L162-W166 WeakPolarHBondContact O-CB 3.24Å; L162-W166 PolarHBondContact O-N 3.35Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.12Å; W166-R169 PolarHBondContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.27Å; W166-Y170 AromaticContact CE3-CE1 3.36Å; W166-Y170 HydrophobicContact CE3-CE1 3.36Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.73Å; W166-Y170 HydrophobicContact CZ3-CE1 3.73Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.33Å; W166-Y170 PolarHBondContact O-N 3.41Å
167L98.4Very high96.6Very high0 Ų059.3 Ų59.30%029%0.287CS..Hα-helixtrans-60.3-43.4175.8175.650.7000111.3H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.41Å; M4-L167 HydrophobicContact CB-CB 4.06Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 3.96Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.43Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.67Å; V27-L167 HydrophobicContact CG2-CD1 4.31Å; L102-L167 HydrophobicContact CD1-CB 4.3Å; L102-L167 HydrophobicContact CD1-CD2 3.7Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CD2-CD2 4.5Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.41Å; C163-L167 PolarHBondContact O-N 3.07Å; L167-R169 PolarHBondContact O-N 3.23Å; L167-Y170 PolarHBondContact O-N 3.19Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 2.9Å
168R97.6Very high96Very high123 Ų12357 Ų5746%0.46427%0.266SS..Hα-helixtrans-60.8-43.6174.5-72.2174.4-176.8163.5-0.6112.2L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 4Å; G106-R168 VanDerWaalsContact O-CZ 3.32Å; G106-R168 PolarHBondContact O-NE 3.29Å; G106-R168 VanDerWaalsContact O-NE 3.1Å; G106-R168 PolarHBondContact O-NH2 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.23Å; V164-R168 PolarHBondContact O-N 3.28Å; E165-R168 PolarHBondContact O-N 2.91Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.12Å; R168-L171 PolarHBondContact O-N 3.23Å; R168-E172 PolarHBondContact O-N 3.47Å
169R97.4Very high95.3Very high116 Ų11658.2 Ų58.244%0.43827%0.274SS..Hα-helixtrans-60.8-45.4176.5178.4174.3172.394.4-4.5111.6E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.69Å; E54-R169 IonicContact OE1-NE 3.45Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH2 3.36Å; E54-R169 PolarHBondContact OE1-NH2 3.4Å; E54-R169 IonicContact OE2-CZ 3.62Å; E54-R169 IonicContact OE2-NE 2.89Å; E54-R169 PolarHBondContact OE2-NE 2.99Å; E54-R169 IonicContact OE2-NH2 3.39Å; E54-R169 PolarHBondContact OE2-NH2 2.93Å; E165-R169 PolarHBondContact O-N 3.13Å; W166-R169 PolarHBondContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 3.23Å; R169-L171 PolarHBondContact O-N 2.97Å; R169-E172 PolarHBondContact O-N 3.1Å; R169-N173 WeakPolarHBondContact O-CB 3.27Å; R169-N173 PolarHBondContact O-N 3.31Å; R169-N173 PolarHBondContact O-OD1 3Å
170Y97.4Very high94.2Very high1 Ų167.2 Ų67.20%0.00431%0.308CS..Hα-helixtrans-66.6-37.1179.2-61.6-26.7000112.7M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.78Å; M4-Y170 HydrophobicContact SD-CE2 3.63Å; V27-Y170 HydrophobicContact CG2-CD2 3.86Å; V27-Y170 HydrophobicContact CG2-CG 4.35Å; F32-Y170 HydrophobicContact CD2-CE2 4.43Å; F32-Y170 HydrophobicContact CE2-CD2 4.2Å; F32-Y170 AromaticContact CE2-CE2 3.61Å; F32-Y170 HydrophobicContact CE2-CE2 3.61Å; F32-Y170 AromaticContact CE2-CZ 3.94Å; F32-Y170 HydrophobicContact CZ-CD2 4.23Å; F32-Y170 AromaticContact CZ-CE2 3.73Å; F32-Y170 HydrophobicContact CZ-CE2 3.73Å; W50-Y170 HydrophobicContact CE3-CD1 4.46Å; W50-Y170 HydrophobicContact CH2-CG 4.11Å; W50-Y170 AromaticContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD1 3.71Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.63Å; W50-Y170 HydrophobicContact CZ3-CG 3.63Å; I51-Y170 HydrophobicContact CD1-CD1 3.82Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 VanDerWaalsContact CZ-OH 3.3Å; Y58-Y170 PolarHBondContact OH-OH 3.2Å; W166-Y170 HydrophobicContact CB-CE2 3.99Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.27Å; W166-Y170 AromaticContact CE3-CE1 3.36Å; W166-Y170 HydrophobicContact CE3-CE1 3.36Å; W166-Y170 HydrophobicContact CE3-CE2 4.28Å; W166-Y170 AromaticContact CE3-CZ 3.35Å; W166-Y170 AromaticContact CZ3-CE1 3.73Å; W166-Y170 HydrophobicContact CZ3-CE1 3.73Å; W166-Y170 VanDerWaalsContact O-CD2 3.28Å; W166-Y170 WeakPolarHBondContact O-CD2 3.33Å; W166-Y170 PolarHBondContact O-N 3.41Å; L167-Y170 PolarHBondContact O-N 3.19Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.73Å; Y170-N173 PolarHBondContact O-N 2.91Å; Y170-G174 PolarHBondContact O-N 3.27Å
171L96.9Very high92Very high13 Ų1371.2 Ų71.27%0.06836%0.356CS..Hα-helixtrans-64.6-34.6173.9-72.5169.1000112.7H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.65Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.49Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.48Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.85Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.23Å; L167-L171 WeakPolarHBondContact O-CG 3.38Å; L167-L171 PolarHBondContact O-N 2.9Å; R168-L171 PolarHBondContact O-N 3.23Å; R169-L171 PolarHBondContact O-N 2.97Å; L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.47Å; L171-K175 PolarHBondContact O-N 2.71Å; L171-K175 VanDerWaalsContact O-N 3.08Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; L171-Q179 PolarHBondContact O-NE2 3.3Å
172E96Very high91.7Very high119 Ų11973.8 Ų73.856%0.55636%0.363SS*.Hα-helixtrans-73-48.1174.2-171.659.5-153.300111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.47Å; R169-E172 PolarHBondContact O-N 3.1Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.73Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.23Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.89Å
173N95.2Very high91.3Very high38 Ų3874.1 Ų74.120%0.20336%0.363CS..Hα-helixtrans-58.7-42.1178.1-64.3-4.9000111.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.4Å; W50-N173 HydrophobicContact CE3-CB 4.48Å; Q53-N173 PolarHBondContact NE2-ND2 3.14Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å; E54-N173 PolarHBondContact OE1-ND2 2.93Å; E54-N173 VanDerWaalsContact OE1-ND2 3.11Å; R169-N173 WeakPolarHBondContact O-CB 3.27Å; R169-N173 PolarHBondContact O-N 3.31Å; R169-N173 PolarHBondContact O-OD1 3Å; Y170-N173 PolarHBondContact O-N 2.91Å
174G94.6Very high91Very high2 Ų278.2 Ų78.22%0.02138%0.384CS..THydrogen-bonded Turntrans-99.217.4-177.200000113.9Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.27Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.23Å; G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.14Å; G174-T177 PolarHBondContact O-N 3.04Å; G174-T177 PolarHBondContact O-OG1 3.15Å; G174-T177 VanDerWaalsContact O-OG1 3.04Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.48Å; G174-L178 PolarHBondContact O-N 3.39Å
175K92.9Very high90.5Very high105 Ų10582.3 Ų82.346%0.45740%0.403SS..Hα-helixtrans-51.5-42-172.2-176.6176-175174.10113.1L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.45Å; L171-K175 WeakPolarHBondContact O-CB 3.47Å; L171-K175 PolarHBondContact O-N 2.71Å; L171-K175 VanDerWaalsContact O-N 3.08Å; E172-K175 WeakPolarHBondContact O-CB 3.45Å; E172-K175 PolarHBondContact O-N 2.89Å; K175-T177 PolarHBondContact O-N 3.49Å; K175-Q179 PolarHBondContact O-N 3.06Å
176E89.1Confident90Very high157 Ų15780.2 Ų80.273%0.73440%0.395SS*.Hα-helixtrans-64.7-21.6179.8-65.8-170.7174.500113.7G174 R180G174-E176 PolarHBondContact O-N 3.36Å; G174-E176 VanDerWaalsContact O-N 3.14Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.37Å; E176-R180 PolarHBondContact O-NE 2.95Å; E176-R180 PolarHBondContact O-NH2 2.84Å
177T88.3Confident89.5Confident83 Ų8381.3 Ų81.351%0.50941%0.405SS..Hα-helixtrans-111.4-37.5-178.550.90000113.3G174 K175G174-T177 PolarHBondContact O-N 3.04Å; G174-T177 PolarHBondContact O-OG1 3.15Å; G174-T177 VanDerWaalsContact O-OG1 3.04Å; K175-T177 PolarHBondContact O-N 3.49Å
178L87.6Confident88.8Confident18 Ų1887.1 Ų87.19%0.09443%0.434CS..Hα-helixtrans-87.5-20.6-172.3-62.8172.5000113.2V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.86Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å; T30-L178 HydrophobicContact CG2-CD2 4.24Å; W50-L178 HydrophobicContact CZ2-CD1 3.95Å; W50-L178 HydrophobicContact CZ2-CD2 4.44Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.34Å; G174-L178 WeakPolarHBondContact O-CB 3.33Å; G174-L178 WeakPolarHBondContact O-CG 3.48Å; G174-L178 PolarHBondContact O-N 3.39Å
179Q83.5Confident88.2Confident82 Ų8284.4 Ų84.438%0.38343%0.432SS..SBendtrans-11420.3-178.4-58-178.919.100112.6L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.3Å; K175-Q179 PolarHBondContact O-N 3.06Å; Q179-A181 PolarHBondContact O-N 2.98Å
180R74.4Confident87.4Confident190 Ų19081.8 Ų81.872%0.71743%0.431SS*.  trans-71.6116.8168.7-71-170.6-177.51797.4108.4E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.25Å; E176-R180 WeakPolarHBondContact O-CG 3.37Å; E176-R180 PolarHBondContact O-NE 2.95Å; E176-R180 PolarHBondContact O-NH2 2.84Å
181A52.8Low86.5Confident173 Ų17389.1 Ų89.1100%1.4347%0.47SS*.  trans-68.90169.800000111.3Q179Q179-A181 PolarHBondContact O-N 2.98Å

Retrieved 181 of 181 residues in 111.4 ms (Link to these results)

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