A0A060VG53_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VG53, Species HUMAN (Homo sapiens, Human), Gene HLA-C, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.3Very high98.1Very high97 Ų9736.2 Ų36.268%0.67820%0.198SC*.  0148.10-55.10000107.7L102S1-L102 WeakPolarHBondContact CA-O 3.42Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.29Å
2H97.6Very high98.1Very high49 Ų4934.7 Ų34.723%0.22719%0.192CC..EExtended strand (participates in β ladder)trans-138.7158.3-179.1-67.5-76.3000110.1D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.47Å; H2-D28 IonicContact CG-OD2 2.87Å; H2-D28 IonicContact ND1-OD1 2.75Å; H2-D28 IonicContact ND1-OD2 3.14Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; H2-L102 PolarHBondContact N-O 3.33Å; H2-L102 VanDerWaalsContact N-O 3.14Å; H2-L102 PolarHBondContact O-N 3.2Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.43Å
3S98.4Very high98Very high26 Ų2636.8 Ų36.818%0.18220%0.195CC..EExtended strand (participates in β ladder)trans-133.1152179.362.70000111.7V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.48Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; S3-D28 PolarHBondContact N-OD1 2.93Å; S3-D28 PolarHBondContact O-N 3.4Å; S3-C100 WeakPolarHBondContact CA-O 3.18Å; S3-D101 WeakPolarHBondContact CB-OD1 3.41Å
4M98.8Very high97.6Very high0 Ų038.2 Ų38.20%021%0.207CC..EExtended strand (participates in β ladder)trans-127.5125.3167.3-174169.762.600108.1Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.25Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.12Å; M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.46Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.06Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 2.82Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.27Å; M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.46Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.4Å; M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å
5R98.7Very high97.2Very high47 Ų4741.7 Ų41.718%0.17726%0.256CS..EExtended strand (participates in β ladder)trans-132.4134.3-177.3-60.3-63.4-179.488.89.5110.7F7 G25 Y26 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.23Å; R5-Y26 PolarHBondContact N-O 2.64Å; R5-Y26 PolarHBondContact O-N 3.28Å; R5-D101 IonicContact CZ-OD1 3.71Å; R5-D101 IonicContact NE-OD1 2.8Å; R5-D101 PolarHBondContact NE-OD1 2.75Å; R5-D101 IonicContact NH2-OD1 3.42Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 3.64Å; R5-D101 PolarHBondContact NH2-OD2 2.85Å; R5-Y112 VanDerWaalsContact CZ-CE2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.69Å; R5-Y112 VanDerWaalsContact NH2-OH 3.09Å
6Y98.8Very high96.8Very high8 Ų852.4 Ų52.43%0.03129%0.29CS..EExtended strand (participates in β ladder)trans-108.7140167.4-70.2-91.5000109.1M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.25Å; M4-Y6 HydrophobicContact CG-CE2 4.16Å; M4-Y6 HydrophobicContact SD-CE2 4.12Å; Y6-Y8 HydrophobicContact CD1-CE1 4.16Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.27Å; Y6-V33 HydrophobicContact CE1-CG1 3.99Å; Y6-M97 WeakPolarHBondContact O-CA 3.24Å; Y6-Y98 HydrophobicContact CD2-CD2 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CE2-CE2 4.43Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 3.46Å; Y6-Y98 PolarHBondContact O-N 2.79Å; Y6-Y98 VanDerWaalsContact O-N 3.17Å
7F98.8Very high96.5Very high86 Ų8652.9 Ų52.938%0.37731%0.31SS..EExtended strand (participates in β ladder)trans-126.7113.4176.4-57.2-96.8000108.6R5 A23 V24 Y26 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.9Å; F7-A23 WeakPolarHBondContact O-CA 3.39Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.29Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.53Å; F7-M97 HydrophobicContact CE1-CB 4.24Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CG-CG 4.33Å; F7-M97 HydrophobicContact CZ-CG 4.01Å
8Y98.8Very high96.3Very high8 Ų855 Ų553%0.03132%0.316CS..EExtended strand (participates in β ladder)trans-104.8141.1176.4-63.8-5.4000109.2Y6 F21 I22 A23 Y66 Q69 Q95 W96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.16Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y8-F21 HydrophobicContact CD1-CZ 4.22Å; Y8-F21 HydrophobicContact CD2-CE2 4.09Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.02Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.22Å; Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.32Å; Y8-A23 HydrophobicContact CG-CB 4.23Å; Y8-Y66 HydrophobicContact CE1-CD1 4.22Å; Y8-Y66 AromaticContact CE1-CE1 3.84Å; Y8-Y66 HydrophobicContact CE1-CE1 3.84Å; Y8-Y66 AromaticContact CZ-CE1 3.86Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.32Å; Y8-Q69 HydrophobicContact CD2-CG 3.63Å; Y8-Q69 HydrophobicContact CE2-CB 4.41Å; Y8-Q69 HydrophobicContact CE2-CG 3.78Å; Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 WeakPolarHBondContact O-CA 3.29Å; Y8-W96 AromaticContact CD2-CE3 3.54Å; Y8-W96 HydrophobicContact CD2-CE3 3.54Å; Y8-W96 AromaticContact CD2-CZ3 3.93Å; Y8-W96 HydrophobicContact CD2-CZ3 3.93Å; Y8-W96 AromaticContact CE2-CE3 3.95Å; Y8-W96 HydrophobicContact CE2-CE3 3.95Å; Y8-W96 AromaticContact CE2-CZ3 3.85Å; Y8-W96 HydrophobicContact CE2-CZ3 3.85Å; Y8-W96 PolarHBondContact N-O 2.84Å; Y8-W96 PolarHBondContact O-N 3.28Å; Y8-Y98 HydrophobicContact CD2-CE1 4.13Å; Y8-Y98 HydrophobicContact CE1-CE1 4.23Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.31Å; Y8-Y98 PolarHBondContact OH-OH 2.78Å
9T98.9Very high96.4Very high35 Ų3553.5 Ų53.522%0.21531%0.309CS..EExtended strand (participates in β ladder)trans-139.9119.3178.8-64.50000108.7V11 F21 I22 T93 L94 Q95T9-V11 HydrophobicContact CG2-CG2 3.93Å; T9-F21 WeakPolarHBondContact O-CA 3.42Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.4Å; T9-T93 HydrophobicContact CG2-CG2 3.97Å; T9-L94 WeakPolarHBondContact CA-O 3.2Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; T9-Q95 PolarHBondContact OG1-NE2 2.93Å
10A98.8Very high96.5Very high1 Ų155.1 Ų55.11%0.00831%0.309CS..EExtended strand (participates in β ladder)trans-112.9122.7174.600000109.8R20 F21 D73 L77 T93 L94A10-R20 CarbonylContact C-O 3.55Å; A10-R20 VanDerWaalsContact CA-O 3.23Å; A10-R20 WeakPolarHBondContact CA-O 3.22Å; A10-F21 HydrophobicContact CB-CD2 4.4Å; A10-D73 HydrophobicContact CB-CB 3.58Å; A10-L77 HydrophobicContact CB-CD1 3.86Å; A10-T93 WeakPolarHBondContact O-CA 3.27Å; A10-L94 PolarHBondContact N-O 3.41Å; A10-L94 PolarHBondContact O-N 2.91Å
11V98.6Very high96.6Very high41 Ų4152.6 Ų52.625%0.24830%0.295CS..EExtended strand (participates in β ladder)trans-118113.9-178.3-173.50000109.2T9 R13 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.93Å; V11-R13 HydrophobicContact CG1-CG 4.48Å; V11-P19 CarbonylContact O-C 3.48Å; V11-P19 WeakPolarHBondContact O-CA 3.33Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; V11-R20 PolarHBondContact N-O 2.81Å; V11-R20 PolarHBondContact O-N 3.33Å; V11-H92 CarbonylContact C-O 3.57Å; V11-H92 WeakPolarHBondContact CA-O 3.21Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å
12S98.1Very high96.9Very high18 Ų1849.8 Ų49.813%0.12627%0.272CS..  trans-68.7143.8172.672.10000110.3S91 H92S12-S91 PolarHBondContact O-OG 3.49Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.1Å
13R96Very high96.9Very high63 Ų6347.4 Ų47.424%0.23826%0.261CS..  trans-137.675.8-175.9-59.7176.5-69.5-172.9-7.7110.6V11 G15 R16 E18 R20 D38V11-R13 HydrophobicContact CG1-CG 4.48Å; R13-G15 PolarHBondContact O-N 3.04Å; R13-R16 HydrophobicContact CB-CB 4.07Å; R13-R16 PolarHBondContact O-N 3.33Å; R13-E18 PolarHBondContact NE-O 3.18Å; R13-E18 PolarHBondContact NH2-O 2.93Å; R13-R20 VanDerWaalsContact CZ-CB 3.49Å; R13-D38 IonicContact CZ-OD1 2.78Å; R13-D38 IonicContact CZ-OD2 2.82Å; R13-D38 IonicContact NH1-OD1 3.58Å; R13-D38 IonicContact NH1-OD2 3.01Å; R13-D38 PolarHBondContact NH1-OD2 3.39Å; R13-D38 IonicContact NH2-OD1 3.81Å; R13-D38 PolarHBondContact NH2-OD1 2.89Å; R13-D38 IonicContact NH2-OD2 3.56Å; R13-D38 PolarHBondContact NH2-OD2 2.77Å
14P92.4Very high96.9Very high56 Ų5647.2 Ų47.236%0.36426%0.259SS..THydrogen-bonded Turntrans-50.5132-178.1-26.334.6000111.9R16 E88 G90P14-R16 PolarHBondContact O-N 3.1Å; P14-E88 WeakPolarHBondContact CB-O 3.17Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; P14-G90 WeakPolarHBondContact CG-O 3.21Å
15G91.6Very high96.9Very high91 Ų9147.2 Ų47.294%0.93826%0.259SS*.THydrogen-bonded Turntrans73.90.7-178.100000116R13R13-G15 PolarHBondContact O-N 3.04Å
16R91.8Very high96.9Very high213 Ų21348.4 Ų48.480%0.80426%0.264SS*.SBendtrans-123.321.7179.6-57.6-173.8179.2-174.3-0113.5R13 P14R13-R16 HydrophobicContact CB-CB 4.07Å; R13-R16 PolarHBondContact O-N 3.33Å; P14-R16 PolarHBondContact O-N 3.1Å
17G91.1Very high96.9Very high60 Ų6048 Ų4862%0.61926%0.262SS*.SBendtrans94.2-152.5177.600000113.7
18E94.1Very high96.8Very high91 Ų9145.7 Ų45.743%0.42525%0.254SS..SBendtrans-72.6157-177-65.5-57.5159.700112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 3.18Å; R13-E18 PolarHBondContact NH2-O 2.93Å; E18-R20 PolarHBondContact O-N 2.77Å; E18-R74 VanDerWaalsContact CD-NE 3.33Å; E18-R74 VanDerWaalsContact CD-NH2 3.26Å; E18-R74 IonicContact OE1-CZ 3.13Å; E18-R74 IonicContact OE1-NE 3.56Å; E18-R74 IonicContact OE1-NH1 3.85Å; E18-R74 IonicContact OE1-NH2 2.62Å; E18-R74 PolarHBondContact OE1-NH2 3.14Å; E18-R74 VanDerWaalsContact OE2-CD 3.27Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.1Å; E18-R74 IonicContact OE2-NE 3.35Å; E18-R74 PolarHBondContact OE2-NE 2.04Å; E18-R74 IonicContact OE2-NH1 4Å; E18-R74 IonicContact OE2-NH2 3.3Å; E18-R74 PolarHBondContact OE2-NH2 3.42Å
19P97.3Very high96.7Very high27 Ų2753 Ų5318%0.17529%0.293CS..PPolyproline II helixtrans-52.9136.8172.6-25.534.9000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.48Å; V11-P19 WeakPolarHBondContact O-CA 3.33Å; V11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.22Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.85Å
20R98.4Very high96.7Very high84 Ų8454 Ų5432%0.31730%0.3SS..EExtended strand (participates in β ladder)trans-73.9131.5170.4-168.8174.7179.3-179.6-2.3108.2A10 V11 R13 E18 I22 D36 D38A10-R20 CarbonylContact C-O 3.55Å; A10-R20 VanDerWaalsContact CA-O 3.23Å; A10-R20 WeakPolarHBondContact CA-O 3.22Å; V11-R20 PolarHBondContact N-O 2.81Å; V11-R20 PolarHBondContact O-N 3.33Å; R13-R20 VanDerWaalsContact CZ-CB 3.49Å; E18-R20 PolarHBondContact O-N 2.77Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; R20-D36 IonicContact CZ-OD1 3.86Å; R20-D36 IonicContact CZ-OD2 2.62Å; R20-D36 IonicContact NE-OD1 3.96Å; R20-D36 PolarHBondContact NE-OD1 3.23Å; R20-D36 IonicContact NE-OD2 3.66Å; R20-D36 IonicContact NH2-OD1 3.6Å; R20-D36 PolarHBondContact NH2-OD1 2.85Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 3.07Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 3.67Å
21F98.8Very high96.6Very high3 Ų356.5 Ų56.51%0.01331%0.311CS..EExtended strand (participates in β ladder)trans-115126.4172.1176-93.9000110Y8 T9 A10 A23 F35 S37 Y66 Q69 A70 D73Y8-F21 HydrophobicContact CD1-CZ 4.22Å; Y8-F21 HydrophobicContact CD2-CE2 4.09Å; Y8-F21 AromaticContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CD2-CZ 3.85Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.02Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; T9-F21 WeakPolarHBondContact O-CA 3.42Å; A10-F21 HydrophobicContact CB-CD2 4.4Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.75Å; F21-F35 HydrophobicContact CD1-CE1 3.75Å; F21-F35 AromaticContact CE1-CD1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 3.9Å; F21-F35 HydrophobicContact CE1-CE1 4.25Å; F21-S37 PolarHBondContact N-OG 2.73Å; F21-S37 PolarHBondContact O-N 2.76Å; F21-S37 PolarHBondContact O-OG 2.62Å; F21-Y66 HydrophobicContact CE1-CD1 4.36Å; F21-Q69 HydrophobicContact CE2-CB 4.22Å; F21-Q69 HydrophobicContact CE2-CG 3.7Å; F21-Q69 HydrophobicContact CZ-CB 3.93Å; F21-Q69 HydrophobicContact CZ-CG 3.77Å; F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.89Å; F21-A70 HydrophobicContact CD2-CB 4.27Å; F21-A70 HydrophobicContact CG-CB 3.67Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.06Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.43Å
22I98.8Very high96.6Very high38 Ų3854.5 Ų54.520%0.19530%0.299CS..EExtended strand (participates in β ladder)trans-122.1133.4173.6-57.1174.7000107.6Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.51Å; Y8-I22 WeakPolarHBondContact CA-O 3.22Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.4Å; R20-I22 HydrophobicContact CG-CG1 4.25Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å
23A98.8Very high96.7Very high0 Ų053.7 Ų53.70%029%0.293CS..EExtended strand (participates in β ladder)trans-123.1135.5169.900000109.8F7 Y8 F21 R34 F35 Y66F7-A23 WeakPolarHBondContact O-CA 3.39Å; Y8-A23 HydrophobicContact CD1-CB 3.29Å; Y8-A23 HydrophobicContact CE1-CB 3.32Å; Y8-A23 HydrophobicContact CG-CB 4.23Å; F21-A23 HydrophobicContact CE1-CB 3.72Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; A23-F35 HydrophobicContact CB-CB 4.22Å; A23-F35 PolarHBondContact N-O 3Å; A23-F35 PolarHBondContact O-N 3.37Å; A23-Y66 HydrophobicContact CB-CD1 3.56Å; A23-Y66 HydrophobicContact CB-CE1 3.59Å; A23-Y66 HydrophobicContact CB-CG 4.37Å
24V98.9Very high96.8Very high22 Ų2253.7 Ų53.713%0.13329%0.293CS..EExtended strand (participates in β ladder)trans-132.5146.5171.2-62.80000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.45Å; F7-V24 HydrophobicContact CB-CG2 3.82Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.29Å; I22-V24 HydrophobicContact CG2-CG1 4.31Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.19Å
25G98.8Very high97.1Very high0 Ų051.2 Ų51.20%028%0.277CS..EExtended strand (participates in β ladder)trans-126.8142.2176.800000111.1R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.58Å; R5-G25 WeakPolarHBondContact O-CA 3.23Å; G25-Q31 WeakPolarHBondContact O-CA 3.16Å; G25-F32 WeakPolarHBondContact O-CD1 3.36Å; G25-F32 PolarHBondContact O-N 3.49Å; G25-V33 PolarHBondContact N-O 2.91Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.05Å
26Y98.8Very high97.4Very high71 Ų7148 Ų4828%0.27824%0.238SC..EExtended strand (participates in β ladder)trans-125.6141.7-179.6-73.4-99.4000110.4M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.6Å; M4-Y26 VanDerWaalsContact CA-O 3.29Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; R5-Y26 PolarHBondContact N-O 2.64Å; R5-Y26 PolarHBondContact O-N 3.28Å; F7-Y26 AromaticContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CD2 3.94Å; F7-Y26 HydrophobicContact CD2-CE2 4.29Å; F7-Y26 AromaticContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CD2 3.87Å; F7-Y26 HydrophobicContact CE2-CE2 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.21Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.84Å; Y26-T30 WeakPolarHBondContact CA-O 3.33Å; Y26-Q31 HydrophobicContact CD1-CB 3.99Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.22Å; Y26-Q31 HydrophobicContact CE2-CB 4.33Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å
27V98.5Very high97.7Very high0 Ų039.4 Ų39.40%021%0.211CC..EExtended strand (participates in β ladder)trans-111.8119.1157.9174.80000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.48Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; M4-V27 HydrophobicContact CG-CG2 4.34Å; V27-D29 PolarHBondContact O-N 3.44Å; V27-T30 PolarHBondContact N-O 3.24Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 3.22Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 4.03Å; V27-W50 HydrophobicContact CB-CH2 4.19Å; V27-W50 HydrophobicContact CB-CZ2 4.25Å; V27-W50 HydrophobicContact CG2-CH2 3.75Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å
28D97Very high98Very high38 Ų3840.1 Ų40.120%0.20320%0.2CC..THydrogen-bonded Turntrans49-127.3-164-56.1-41000110.1H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.5Å; H2-D28 IonicContact CE1-OD2 3.47Å; H2-D28 IonicContact CG-OD2 2.87Å; H2-D28 IonicContact ND1-OD1 2.75Å; H2-D28 IonicContact ND1-OD2 3.14Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; S3-D28 PolarHBondContact N-OD1 2.93Å; S3-D28 PolarHBondContact O-N 3.4Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D96.1Very high98.2Very high160 Ų16037.4 Ų37.486%0.85619%0.193SC*.THydrogen-bonded Turntrans-91.49178.3-60-52.8000113.2V27V27-D29 PolarHBondContact O-N 3.44Å
30T97.8Very high98.2Very high57 Ų5741.8 Ų41.835%0.3523%0.232SC..EExtended strand (participates in β ladder)trans-101.5113.5-176.9-57.50000111.5Y26 V27 D28 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.33Å; V27-T30 PolarHBondContact N-O 3.24Å; V27-T30 WeakPolarHBondContact O-CB 3.26Å; V27-T30 PolarHBondContact O-N 3.22Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.33Å; T30-A48 HydrophobicContact CG2-CB 4.33Å; T30-L178 HydrophobicContact CG2-CD2 4.25Å
31Q98.4Very high98.1Very high53 Ų5341.5 Ų41.525%0.24824%0.243CC..EExtended strand (participates in β ladder)trans-66.8126.8172.6-168-177.8-1.400110.2V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.3Å; G25-Q31 WeakPolarHBondContact O-CA 3.16Å; Y26-Q31 HydrophobicContact CD1-CB 3.99Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.22Å; Y26-Q31 HydrophobicContact CE2-CB 4.33Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.56Å
32F98.4Very high98Very high0 Ų043.1 Ų43.10%025%0.254CS..EExtended strand (participates in β ladder)trans-117.8-20.5-179.677.4-88.4000114.2M4 Y6 G25 V27 T30 R47 A48 W50 V51 Y170M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.46Å; Y6-F32 HydrophobicContact CE1-CZ 4.06Å; Y6-F32 AromaticContact CZ-CZ 3.78Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.27Å; G25-F32 WeakPolarHBondContact O-CD1 3.36Å; G25-F32 PolarHBondContact O-N 3.49Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 4.03Å; T30-F32 PolarHBondContact O-N 3.33Å; F32-R47 PolarHBondContact O-N 3.04Å; F32-A48 HydrophobicContact CB-CB 4.17Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.9Å; F32-W50 AromaticContact CD1-CH2 3.99Å; F32-W50 HydrophobicContact CD1-CH2 3.99Å; F32-W50 AromaticContact CD2-CH2 3.94Å; F32-W50 HydrophobicContact CD2-CH2 3.94Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-V51 HydrophobicContact CB-CG1 4.41Å; F32-V51 HydrophobicContact CD2-CB 4.42Å; F32-V51 HydrophobicContact CD2-CG1 4.49Å; F32-V51 HydrophobicContact CD2-CG2 4.1Å; F32-V51 VanDerWaalsContact O-CG1 3.28Å; F32-V51 WeakPolarHBondContact O-CG1 3.21Å; F32-Y170 HydrophobicContact CE2-CD2 4.42Å; F32-Y170 AromaticContact CE2-CE2 3.73Å; F32-Y170 HydrophobicContact CE2-CE2 3.73Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.34Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å
33V98.6Very high98Very high0 Ų048.5 Ų48.50%027%0.271CS..EExtended strand (participates in β ladder)trans-140.7148179.463.70000111.9Y6 V24 G25 Q31 E45 W59 Y66Y6-V33 HydrophobicContact CE1-CG1 3.99Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; G25-V33 PolarHBondContact N-O 2.91Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.05Å; Q31-V33 PolarHBondContact NE2-O 3.19Å; V33-E45 WeakPolarHBondContact CA-O 3.43Å; V33-W59 HydrophobicContact CG2-CZ3 3.99Å; V33-Y66 HydrophobicContact CG2-CE2 4.23Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.48Å
34R98.6Very high97.9Very high64 Ų6448.8 Ų48.824%0.24227%0.274CS..EExtended strand (participates in β ladder)trans-138.6144.5169.7-177.2176.2173.393.16.4110.7A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.56Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; V24-R34 HydrophobicContact CG1-CB 4.47Å; V24-R34 HydrophobicContact CG1-CG 4.19Å; R34-D36 IonicContact CZ-OD2 3.6Å; R34-D36 IonicContact NH2-OD2 3.32Å; R34-D36 PolarHBondContact NH2-OD2 3.19Å; R34-E45 PolarHBondContact N-O 2.65Å; R34-E45 PolarHBondContact O-N 2.93Å; R34-R47 HydrophobicContact CB-CG 3.92Å
35F98.8Very high97.9Very high4 Ų450.5 Ų50.52%0.01828%0.281CS..EExtended strand (participates in β ladder)trans-133.7142.7163.9174.7-82.3000108.8F21 I22 A23 P42 R43 Y66 K67F21-F35 AromaticContact CD1-CD1 3.7Å; F21-F35 HydrophobicContact CD1-CD1 3.7Å; F21-F35 AromaticContact CD1-CE1 3.75Å; F21-F35 HydrophobicContact CD1-CE1 3.75Å; F21-F35 AromaticContact CE1-CD1 3.9Å; F21-F35 HydrophobicContact CE1-CD1 3.9Å; F21-F35 HydrophobicContact CE1-CE1 4.25Å; I22-F35 WeakPolarHBondContact CA-O 3.48Å; A23-F35 HydrophobicContact CB-CB 4.22Å; A23-F35 PolarHBondContact N-O 3Å; A23-F35 PolarHBondContact O-N 3.37Å; F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; F35-R43 VanDerWaalsContact CD2-C 3.46Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; F35-Y66 HydrophobicContact CB-CD1 4.42Å; F35-Y66 HydrophobicContact CB-CD2 3.54Å; F35-Y66 HydrophobicContact CB-CE2 4.01Å; F35-Y66 HydrophobicContact CB-CG 3.79Å; F35-Y66 HydrophobicContact CD1-CG 4.35Å; F35-Y66 AromaticContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CG 4.01Å; F35-Y66 AromaticContact CG-CD2 3.78Å; F35-Y66 HydrophobicContact CG-CD2 3.78Å; F35-Y66 AromaticContact CG-CG 3.8Å; F35-Y66 HydrophobicContact CG-CG 3.8Å; F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.09Å
36D98.7Very high97.8Very high22 Ų2252.9 Ų52.912%0.11830%0.296CS..EExtended strand (participates in β ladder)trans-138.7120.3176.4-160.2-31.4000109.5R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.86Å; R20-D36 IonicContact CZ-OD2 2.62Å; R20-D36 IonicContact NE-OD1 3.96Å; R20-D36 PolarHBondContact NE-OD1 3.23Å; R20-D36 IonicContact NE-OD2 3.66Å; R20-D36 IonicContact NH2-OD1 3.6Å; R20-D36 PolarHBondContact NH2-OD1 2.85Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 3.07Å; R34-D36 IonicContact CZ-OD2 3.6Å; R34-D36 IonicContact NH2-OD2 3.32Å; R34-D36 PolarHBondContact NH2-OD2 3.19Å; D36-D38 PolarHBondContact O-N 3.09Å; D36-D38 PolarHBondContact OD1-N 3.28Å; D36-A39 HydrophobicContact CB-CB 4.44Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.22Å
37S98.3Very high97.8Very high34 Ų3455.3 Ų55.324%0.23831%0.305CS..THydrogen-bonded Turntrans-66.1-22.1-178.967.40000113.4F21 A39 P42F21-S37 PolarHBondContact N-OG 2.73Å; F21-S37 PolarHBondContact O-N 2.76Å; F21-S37 PolarHBondContact O-OG 2.62Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-P42 WeakPolarHBondContact O-CG 3.29Å
38D97.4Very high97.7Very high74 Ų7455.5 Ų55.540%0.39631%0.307SS..THydrogen-bonded Turntrans-88.3-3.2-179.7-75.84.5000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 2.78Å; R13-D38 IonicContact CZ-OD2 2.82Å; R13-D38 IonicContact NH1-OD1 3.58Å; R13-D38 IonicContact NH1-OD2 3.01Å; R13-D38 PolarHBondContact NH1-OD2 3.39Å; R13-D38 IonicContact NH2-OD1 3.81Å; R13-D38 PolarHBondContact NH2-OD1 2.89Å; R13-D38 IonicContact NH2-OD2 3.56Å; R13-D38 PolarHBondContact NH2-OD2 2.77Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.48Å; R20-D38 IonicContact NE-OD2 3.67Å; D36-D38 PolarHBondContact O-N 3.09Å; D36-D38 PolarHBondContact OD1-N 3.28Å
39A97.3Very high97.6Very high34 Ų3458.5 Ų58.528%0.28133%0.329SS..SBendtrans-62.3149.7174.900000110.8D36 S37 S41 P42D36-A39 HydrophobicContact CB-CB 4.44Å; D36-A39 WeakPolarHBondContact O-CB 3.39Å; D36-A39 PolarHBondContact O-N 3.22Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 3.09Å; A39-S41 VanDerWaalsContact O-N 3.15Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å
40A96.9Very high97.6Very high119 Ų11951.5 Ų51.598%0.98329%0.29SS*.SBendtrans-58.5-30.2177.900000112.8
41S96.6Very high97.5Very high79 Ų7948.8 Ų48.855%0.55227%0.274SS*.SBendtrans-133.789.4171.1-170.50000109.3A39 R43A39-S41 PolarHBondContact O-N 3.09Å; A39-S41 VanDerWaalsContact O-N 3.15Å; S41-R43 PolarHBondContact O-N 3.29Å; S41-R43 VanDerWaalsContact O-N 3.09Å
42P97.4Very high97.3Very high37 Ų3752.3 Ų52.324%0.2429%0.29CS..  trans-65.2110.8-175.5-2435.4000112.2F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.91Å; F35-P42 HydrophobicContact CZ-CB 3.73Å; S37-P42 WeakPolarHBondContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CD 3.34Å; A39-P42 VanDerWaalsContact O-CG 3.27Å; A39-P42 WeakPolarHBondContact O-CG 3.33Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.21Å; P42-K67 PolarHBondContact O-NZ 2.72Å
43R98Very high97.1Very high150 Ų15057.8 Ų57.857%0.56632%0.315SS*.  trans-147.1160.1177.664-176.2172.9-179.8-1.1111.2F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.46Å; F35-R43 WeakPolarHBondContact CD2-O 3.32Å; S41-R43 PolarHBondContact O-N 3.29Å; S41-R43 VanDerWaalsContact O-N 3.09Å; R43-E45 HydrophobicContact CG-CG 4.29Å; R43-T63 HydrophobicContact CB-CG2 4.18Å
44G97.8Very high97Very high6 Ų658.3 Ų58.36%0.06232%0.318CS..  trans-67.2129.9168.800000109.5T63G44-T63 PolarHBondContact N-OG1 3.15Å
45E97.7Very high96.8Very high59 Ų5956.7 Ų56.728%0.27632%0.321SS..EExtended strand (participates in β ladder)trans-118.4132.5-177.6-64.1178.8156.200110.1V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.43Å; R34-E45 PolarHBondContact N-O 2.65Å; R34-E45 PolarHBondContact O-N 2.93Å; R43-E45 HydrophobicContact CG-CG 4.29Å; E45-R47 IonicContact OE2-CZ 3.68Å; E45-R47 IonicContact OE2-NE 2.73Å; E45-R47 IonicContact OE2-NH2 3.67Å; E45-R47 PolarHBondContact OE2-NH2 3.19Å
46P97.9Very high96.7Very high49 Ų4960.5 Ų60.532%0.31835%0.346SS..EExtended strand (participates in β ladder)trans-64.6142.8171.928-33.8000110.4V51 E52 W59P46-V51 HydrophobicContact CB-CG1 3.7Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4.01Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.69Å; P46-W59 HydrophobicContact CG-CH2 4.33Å; P46-W59 HydrophobicContact CG-CZ2 4.19Å
47R98Very high96.7Very high122 Ų12266.1 Ų66.146%0.4637%0.371SS..  trans-126.51.2176.1-60.4-64.1175.8170.1-2.3113.2Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.56Å; F32-R47 PolarHBondContact O-N 3.04Å; R34-R47 HydrophobicContact CB-CG 3.92Å; E45-R47 IonicContact OE2-CZ 3.68Å; E45-R47 IonicContact OE2-NE 2.73Å; E45-R47 IonicContact OE2-NH2 3.67Å; E45-R47 PolarHBondContact OE2-NH2 3.19Å
48A96.4Very high96.6Very high5 Ų565 Ų654%0.04136%0.362CS..SBendtrans-139.9144.7173.300000110.7T30 F32 W50 V51T30-A48 HydrophobicContact CG2-CB 4.33Å; F32-A48 HydrophobicContact CB-CB 4.17Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 2.9Å; A48-V51 VanDerWaalsContact O-CG1 3.23Å; A48-V51 WeakPolarHBondContact O-CG1 3.26Å; A48-V51 PolarHBondContact O-N 2.92Å
49P95.6Very high96.7Very high101 Ų10163.2 Ų63.266%0.65635%0.35SS*.Hα-helixtrans-58.4-37.3-176.1-26.534.8000114V51 E52P49-V51 PolarHBondContact O-N 2.94Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 2.79Å
50W95.1Very high96.7Very high13 Ų1366.7 Ų66.75%0.04936%0.364CS..Hα-helixtrans-70.6-11.8-175.953.3-106.8000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.19Å; V27-W50 HydrophobicContact CB-CZ2 4.25Å; V27-W50 HydrophobicContact CG2-CH2 3.75Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.11Å; F32-W50 HydrophobicContact CB-CZ2 3.39Å; F32-W50 HydrophobicContact CB-CZ3 3.9Å; F32-W50 AromaticContact CD1-CH2 3.99Å; F32-W50 HydrophobicContact CD1-CH2 3.99Å; F32-W50 AromaticContact CD2-CH2 3.94Å; F32-W50 HydrophobicContact CD2-CH2 3.94Å; F32-W50 HydrophobicContact CD2-CZ3 4.16Å; F32-W50 AromaticContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CH2 3.44Å; F32-W50 VanDerWaalsContact CG-CH2 3.44Å; F32-W50 HydrophobicContact CG-CZ2 4.18Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 2.9Å; W50-Q53 WeakPolarHBondContact O-CG 3.34Å; W50-Y170 HydrophobicContact CE3-CD1 4.22Å; W50-Y170 HydrophobicContact CE3-CG 4.42Å; W50-Y170 HydrophobicContact CH2-CD2 4.48Å; W50-Y170 HydrophobicContact CH2-CG 4.1Å; W50-Y170 AromaticContact CZ3-CD1 3.58Å; W50-Y170 HydrophobicContact CZ3-CD1 3.58Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.33Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; W50-N173 HydrophobicContact CB-CB 4.29Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.96Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å
51V96.5Very high96.7Very high0 Ų066.2 Ų66.20%034%0.336CS..Hα-helixtrans-96.2-14.117274.20000112.1F32 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-V51 HydrophobicContact CB-CG1 4.41Å; F32-V51 HydrophobicContact CD2-CB 4.42Å; F32-V51 HydrophobicContact CD2-CG1 4.49Å; F32-V51 HydrophobicContact CD2-CG2 4.1Å; F32-V51 VanDerWaalsContact O-CG1 3.28Å; F32-V51 WeakPolarHBondContact O-CG1 3.21Å; P46-V51 HydrophobicContact CB-CG1 3.7Å; A48-V51 VanDerWaalsContact O-CG1 3.23Å; A48-V51 WeakPolarHBondContact O-CG1 3.26Å; A48-V51 PolarHBondContact O-N 2.92Å; P49-V51 PolarHBondContact O-N 2.94Å; V51-Q53 PolarHBondContact O-N 3.45Å; V51-E54 HydrophobicContact CG2-CG 3.86Å; V51-E54 WeakPolarHBondContact O-CB 3.47Å; V51-E54 WeakPolarHBondContact O-CG 3.36Å; V51-E54 PolarHBondContact O-N 2.89Å; V51-Y58 HydrophobicContact CG2-CE1 4.23Å; V51-W59 HydrophobicContact CB-CZ2 4.5Å; V51-W59 HydrophobicContact CG1-CH2 4.01Å; V51-W59 HydrophobicContact CG1-CZ2 4.12Å; V51-W59 HydrophobicContact CG2-CH2 3.94Å; V51-W59 HydrophobicContact CG2-CZ2 3.89Å; V51-W59 WeakPolarHBondContact O-CZ2 3.45Å; V51-Y170 HydrophobicContact CG2-CE1 4.34Å
52E94.3Very high96.8Very high126 Ų12662.9 Ų62.959%0.58931%0.312SS*.Hα-helixtrans-65-23.6178.4-64.6-179.9-173.200112.5P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 4.01Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 2.79Å; E52-E54 PolarHBondContact O-N 2.84Å
53Q93.9Very high96.9Very high115 Ų11561.7 Ų61.754%0.53730%0.304SS..THydrogen-bonded Turntrans-71.4-11.7174.168.3-177.34100114W50 V51 N173W50-Q53 WeakPolarHBondContact O-CG 3.34Å; V51-Q53 PolarHBondContact O-N 3.45Å; Q53-N173 PolarHBondContact NE2-ND2 3.17Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.11Å; Q53-N173 PolarHBondContact NE2-OD1 2.72Å
54E95.9Very high96.9Very high12 Ų1259.5 Ų59.56%0.05630%0.3CS..SBendtrans-68.2134.3173.4-63.2-61.5163.600110.5V51 E52 Y58 W59 R169 N173V51-E54 HydrophobicContact CG2-CG 3.86Å; V51-E54 WeakPolarHBondContact O-CB 3.47Å; V51-E54 WeakPolarHBondContact O-CG 3.36Å; V51-E54 PolarHBondContact O-N 2.89Å; E52-E54 PolarHBondContact O-N 2.84Å; E54-Y58 HydrophobicContact CB-CD1 3.49Å; E54-Y58 VanDerWaalsContact CB-CD1 3.49Å; E54-Y58 HydrophobicContact CB-CE1 4.08Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; E54-W59 PolarHBondContact O-NE1 3.21Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 2.65Å; E54-R169 IonicContact OE1-NE 3.69Å; E54-R169 PolarHBondContact OE1-NE 3.32Å; E54-R169 IonicContact OE1-NH2 3.19Å; E54-R169 PolarHBondContact OE1-NH2 2.97Å; E54-R169 VanDerWaalsContact OE1-NH2 3.14Å; E54-R169 IonicContact OE2-CZ 3.99Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 PolarHBondContact OE2-NE 3.02Å; E54-R169 IonicContact OE2-NH2 3.28Å; E54-R169 PolarHBondContact OE2-NH2 3.17Å; E54-N173 PolarHBondContact OE1-ND2 3.08Å
55G95.3Very high96.9Very high29 Ų2962.6 Ų62.630%0.29931%0.312SS..  trans-69.5169-174.700000114.5E57 Y58 W59G55-E57 PolarHBondContact O-N 2.88Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.18Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å; G55-W59 PolarHBondContact O-N 2.81Å
56P96.4Very high96.9Very high84 Ų8459.8 Ų59.855%0.54530%0.299SS..Hα-helixtrans-57.8-34.1-179.223.4-32.5000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.43Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-W59 VanDerWaalsContact O-N 3.16Å; P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 3.11Å
57E97.4Very high96.9Very high140 Ų14061.7 Ų61.765%0.65430%0.302SS*.Hα-helixtrans-63.4-34179-60.478.2-171.700112.3G55 R61G55-E57 PolarHBondContact O-N 2.88Å; E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å; E57-R61 VanDerWaalsContact O-N 3.1Å
58Y97.4Very high97Very high12 Ų1263.7 Ų63.75%0.04731%0.31CS..Hα-helixtrans-64.9-51.2173.6167.6-91.3000110V51 E54 G55 P56 D60 R61 E62 W166 Y170V51-Y58 HydrophobicContact CG2-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CD1 3.49Å; E54-Y58 VanDerWaalsContact CB-CD1 3.49Å; E54-Y58 HydrophobicContact CB-CE1 4.08Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 4.03Å; E54-Y58 HydrophobicContact CG-CD2 4.49Å; E54-Y58 HydrophobicContact CG-CE1 4.21Å; E54-Y58 HydrophobicContact CG-CG 4.2Å; G55-Y58 WeakPolarHBondContact O-CB 3.47Å; G55-Y58 PolarHBondContact O-N 3.18Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.43Å; Y58-D60 PolarHBondContact O-N 3.33Å; Y58-R61 PolarHBondContact O-N 3.45Å; Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.23Å; Y58-E62 HydrophobicContact CE1-CG 3.98Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.07Å; Y58-W166 AromaticContact CD2-CH2 3.52Å; Y58-W166 HydrophobicContact CD2-CH2 3.52Å; Y58-W166 HydrophobicContact CD2-CZ2 4.26Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.25Å; Y58-W166 AromaticContact CE2-CH2 3.79Å; Y58-W166 HydrophobicContact CE2-CH2 3.79Å; Y58-W166 HydrophobicContact CE2-CZ2 4.44Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.44Å
59W97.9Very high97.1Very high35 Ų3565.2 Ų65.213%0.13332%0.316CS..Hα-helixtrans-65-37.7-177.8-68.4111.6000113.1V33 P46 V51 E54 G55 P56 T63V33-W59 HydrophobicContact CG2-CZ3 3.99Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 3.69Å; P46-W59 HydrophobicContact CG-CH2 4.33Å; P46-W59 HydrophobicContact CG-CZ2 4.19Å; V51-W59 HydrophobicContact CB-CZ2 4.5Å; V51-W59 HydrophobicContact CG1-CH2 4.01Å; V51-W59 HydrophobicContact CG1-CZ2 4.12Å; V51-W59 HydrophobicContact CG2-CH2 3.94Å; V51-W59 HydrophobicContact CG2-CZ2 3.89Å; V51-W59 WeakPolarHBondContact O-CZ2 3.45Å; E54-W59 PolarHBondContact O-NE1 3.21Å; E54-W59 VanDerWaalsContact O-NE1 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.31Å; G55-W59 PolarHBondContact O-N 2.81Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-W59 VanDerWaalsContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.28Å; W59-T63 PolarHBondContact O-N 3.07Å; W59-T63 PolarHBondContact O-OG1 2.8Å
60D98.1Very high97.2Very high107 Ų10761.3 Ų61.357%0.57229%0.292SS*.Hα-helixtrans-63.8-46.7174.2-77.8-19.2000110.8P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.39Å; P56-D60 PolarHBondContact O-N 3.11Å; Y58-D60 PolarHBondContact O-N 3.33Å; D60-T63 PolarHBondContact O-N 3.47Å; D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.28Å; D60-Q64 PolarHBondContact O-N 3.14Å
61R97.8Very high97.3Very high109 Ų10965.7 Ų65.741%0.41131%0.313SS..Hα-helixtrans-62.1-47178.1-174.6-177.467.5-159-4.6112E57 Y58 Q64 K65E57-R61 VanDerWaalsContact O-CB 3.27Å; E57-R61 WeakPolarHBondContact O-CB 3.45Å; E57-R61 PolarHBondContact O-N 2.75Å; E57-R61 VanDerWaalsContact O-N 3.1Å; Y58-R61 PolarHBondContact O-N 3.45Å; R61-Q64 PolarHBondContact O-N 2.87Å; R61-K65 WeakPolarHBondContact O-CG 3.38Å; R61-K65 PolarHBondContact O-N 3.42Å
62E97.8Very high97.4Very high9 Ų969.3 Ų69.34%0.04234%0.335CS..Hα-helixtrans-64.5-42.3178.4-65.8-46.2114.900111.2Y58 Q64 K65 Y66Y58-E62 HydrophobicContact CD1-CG 4.4Å; Y58-E62 HydrophobicContact CD2-CG 4.23Å; Y58-E62 HydrophobicContact CE1-CG 3.98Å; Y58-E62 HydrophobicContact CE2-CG 3.78Å; Y58-E62 WeakPolarHBondContact O-CG 3.35Å; Y58-E62 PolarHBondContact O-N 3.07Å; E62-Q64 VanDerWaalsContact C-N 3.32Å; E62-Q64 PolarHBondContact O-N 2.69Å; E62-K65 WeakPolarHBondContact O-CB 3.32Å; E62-K65 PolarHBondContact O-N 2.8Å; E62-K65 VanDerWaalsContact O-N 3.13Å; E62-K65 IonicContact OE1-NZ 2.89Å; E62-K65 PolarHBondContact OE1-NZ 2.8Å; E62-K65 IonicContact OE2-NZ 3.64Å; E62-Y66 HydrophobicContact CB-CE2 3.99Å; E62-Y66 WeakPolarHBondContact O-CD2 3.37Å; E62-Y66 PolarHBondContact O-N 3.19Å
63T98.5Very high97.6Very high12 Ų1263.7 Ų63.77%0.07431%0.309CS..Hα-helixtrans-57-44.5174.2-64.40000112.1R43 G44 W59 D60 Y66 K67R43-T63 HydrophobicContact CB-CG2 4.18Å; G44-T63 PolarHBondContact N-OG1 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.28Å; W59-T63 PolarHBondContact O-N 3.07Å; W59-T63 PolarHBondContact O-OG1 2.8Å; D60-T63 PolarHBondContact O-N 3.47Å; T63-Y66 PolarHBondContact O-N 2.62Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 3.06Å
64Q98.5Very high97.8Very high104 Ų10461.2 Ų61.249%0.48630%0.295SS..Hα-helixtrans-67.4-35.9177.6-68-58.6-28.600112.5D60 R61 E62 K67 R68D60-Q64 VanDerWaalsContact O-CG 3.31Å; D60-Q64 WeakPolarHBondContact O-CG 3.28Å; D60-Q64 PolarHBondContact O-N 3.14Å; R61-Q64 PolarHBondContact O-N 2.87Å; E62-Q64 VanDerWaalsContact C-N 3.32Å; E62-Q64 PolarHBondContact O-N 2.69Å; Q64-K67 PolarHBondContact O-N 3.42Å; Q64-R68 WeakPolarHBondContact O-CG 3.46Å; Q64-R68 PolarHBondContact O-N 2.8Å
65K97.9Very high97.9Very high72 Ų7264.2 Ų64.231%0.31331%0.314SS..Hα-helixtrans-60.9-49.3172.7-72.8174-178.6171.30111.2R61 E62 K67 R68 Q69R61-K65 WeakPolarHBondContact O-CG 3.38Å; R61-K65 PolarHBondContact O-N 3.42Å; E62-K65 WeakPolarHBondContact O-CB 3.32Å; E62-K65 PolarHBondContact O-N 2.8Å; E62-K65 VanDerWaalsContact O-N 3.13Å; E62-K65 IonicContact OE1-NZ 2.89Å; E62-K65 PolarHBondContact OE1-NZ 2.8Å; E62-K65 IonicContact OE2-NZ 3.64Å; K65-K67 PolarHBondContact O-N 3.09Å; K65-R68 PolarHBondContact O-N 3.03Å; K65-Q69 PolarHBondContact O-N 3.35Å
66Y98.6Very high98Very high0 Ų064.5 Ų64.50%031%0.311CS..Hα-helixtrans-61-41.9178.2-61.7-47.6000112.5Y8 F21 A23 V33 F35 E62 T63 R68 Q69 A70Y8-Y66 HydrophobicContact CE1-CD1 4.22Å; Y8-Y66 AromaticContact CE1-CE1 3.84Å; Y8-Y66 HydrophobicContact CE1-CE1 3.84Å; Y8-Y66 AromaticContact CZ-CE1 3.86Å; Y8-Y66 WeakPolarHBondContact OH-CE1 3.32Å; F21-Y66 HydrophobicContact CE1-CD1 4.36Å; A23-Y66 HydrophobicContact CB-CD1 3.56Å; A23-Y66 HydrophobicContact CB-CE1 3.59Å; A23-Y66 HydrophobicContact CB-CG 4.37Å; V33-Y66 HydrophobicContact CG2-CE2 4.23Å; V33-Y66 WeakPolarHBondContact CG2-OH 3.48Å; F35-Y66 HydrophobicContact CB-CD1 4.42Å; F35-Y66 HydrophobicContact CB-CD2 3.54Å; F35-Y66 HydrophobicContact CB-CE2 4.01Å; F35-Y66 HydrophobicContact CB-CG 3.79Å; F35-Y66 HydrophobicContact CD1-CG 4.35Å; F35-Y66 AromaticContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CD2 3.72Å; F35-Y66 HydrophobicContact CD2-CG 4.01Å; F35-Y66 AromaticContact CG-CD2 3.78Å; F35-Y66 HydrophobicContact CG-CD2 3.78Å; F35-Y66 AromaticContact CG-CG 3.8Å; F35-Y66 HydrophobicContact CG-CG 3.8Å; E62-Y66 HydrophobicContact CB-CE2 3.99Å; E62-Y66 WeakPolarHBondContact O-CD2 3.37Å; E62-Y66 PolarHBondContact O-N 3.19Å; T63-Y66 PolarHBondContact O-N 2.62Å; Y66-R68 PolarHBondContact O-N 3.35Å; Y66-Q69 PolarHBondContact O-N 2.83Å; Y66-A70 WeakPolarHBondContact O-CB 3.09Å; Y66-A70 PolarHBondContact O-N 3.37Å
67K98.4Very high98.1Very high89 Ų8960.9 Ų60.939%0.38729%0.288SS..Hα-helixtrans-62.7-41.3176.2-74.4178.71791780112.7F35 P42 T63 Q64 K65 Q71F35-K67 HydrophobicContact CE2-CG 4.29Å; F35-K67 HydrophobicContact CZ-CG 4.09Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.21Å; P42-K67 PolarHBondContact O-NZ 2.72Å; T63-K67 HydrophobicContact CG2-CD 4.2Å; T63-K67 WeakPolarHBondContact O-CG 3.19Å; T63-K67 PolarHBondContact O-N 3.06Å; Q64-K67 PolarHBondContact O-N 3.42Å; K65-K67 PolarHBondContact O-N 3.09Å; K67-Q71 PolarHBondContact O-N 3.13Å
68R98.4Very high98.1Very high163 Ų16360.5 Ų60.562%0.61528%0.28SS*.Hα-helixtrans-65.4-43.7174.5-73.8-172.4-62.8-1582.2111.4Q64 K65 Y66 A70 Q71 T72Q64-R68 WeakPolarHBondContact O-CG 3.46Å; Q64-R68 PolarHBondContact O-N 2.8Å; K65-R68 PolarHBondContact O-N 3.03Å; Y66-R68 PolarHBondContact O-N 3.35Å; R68-A70 VanDerWaalsContact C-N 3.34Å; R68-A70 PolarHBondContact O-N 2.81Å; R68-Q71 PolarHBondContact O-N 3.18Å; R68-Q71 VanDerWaalsContact O-N 3.15Å; R68-T72 PolarHBondContact O-N 2.83Å; R68-T72 PolarHBondContact O-OG1 3.17Å
69Q98.4Very high98.1Very high38 Ų3863.5 Ų63.518%0.17830%0.297CS..Hα-helixtrans-61.7-42177.9-171.163.54200112.1Y8 F21 K65 Y66 Q71 T72 D73Y8-Q69 HydrophobicContact CD2-CG 3.63Å; Y8-Q69 HydrophobicContact CE2-CB 4.41Å; Y8-Q69 HydrophobicContact CE2-CG 3.78Å; F21-Q69 HydrophobicContact CE2-CB 4.22Å; F21-Q69 HydrophobicContact CE2-CG 3.7Å; F21-Q69 HydrophobicContact CZ-CB 3.93Å; F21-Q69 HydrophobicContact CZ-CG 3.77Å; K65-Q69 PolarHBondContact O-N 3.35Å; Y66-Q69 PolarHBondContact O-N 2.83Å; Q69-Q71 PolarHBondContact O-N 3.45Å; Q69-T72 CarbonylContact O-C 3.51Å; Q69-T72 WeakPolarHBondContact O-CA 3.08Å; Q69-T72 WeakPolarHBondContact O-CB 3.02Å; Q69-T72 PolarHBondContact O-N 2.86Å; Q69-D73 PolarHBondContact NE2-OD1 3.01Å; Q69-D73 PolarHBondContact O-N 2.83Å
70A98.4Very high98.1Very high18 Ų1862.1 Ų62.115%0.14929%0.292CS..Hα-helixtrans-57-36.617600000112.5F21 Y66 R68 R74F21-A70 HydrophobicContact CB-CB 3.65Å; F21-A70 HydrophobicContact CD1-CB 3.89Å; F21-A70 HydrophobicContact CD2-CB 4.27Å; F21-A70 HydrophobicContact CG-CB 3.67Å; Y66-A70 WeakPolarHBondContact O-CB 3.09Å; Y66-A70 PolarHBondContact O-N 3.37Å; R68-A70 VanDerWaalsContact C-N 3.34Å; R68-A70 PolarHBondContact O-N 2.81Å; A70-R74 WeakPolarHBondContact O-CB 3.38Å; A70-R74 PolarHBondContact O-N 3.29Å; A70-R74 VanDerWaalsContact O-N 3.09Å
71Q98.2Very high98.1Very high106 Ų10660.3 Ų60.350%0.49528%0.277SS..Hα-helixtrans-71.7-40.5174.1-62.8-54.1-45.500112.3K67 R68 Q69 R74 V75K67-Q71 PolarHBondContact O-N 3.13Å; R68-Q71 PolarHBondContact O-N 3.18Å; R68-Q71 VanDerWaalsContact O-N 3.15Å; Q69-Q71 PolarHBondContact O-N 3.45Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 3.09Å; Q71-V75 PolarHBondContact O-N 3.07Å
72T98.1Very high98.1Very high75 Ų7557.1 Ų57.146%0.4628%0.279SS..Hα-helixtrans-58.5-49.1173.6-59.70000110.9R68 Q69 R74 V75 S76R68-T72 PolarHBondContact O-N 2.83Å; R68-T72 PolarHBondContact O-OG1 3.17Å; Q69-T72 CarbonylContact O-C 3.51Å; Q69-T72 WeakPolarHBondContact O-CA 3.08Å; Q69-T72 WeakPolarHBondContact O-CB 3.02Å; Q69-T72 PolarHBondContact O-N 2.86Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 3.07Å; T72-V75 WeakPolarHBondContact O-CB 3.47Å; T72-V75 PolarHBondContact O-N 3.44Å; T72-S76 PolarHBondContact O-N 2.85Å; T72-S76 PolarHBondContact O-OG 3Å
73D98Very high98.1Very high8 Ų859.4 Ų59.44%0.04329%0.288CS..Hα-helixtrans-66.7-33.7-177.9-71.2-6.1000112.3A10 F21 Q69 V75 S76 L77 L94A10-D73 HydrophobicContact CB-CB 3.58Å; F21-D73 WeakPolarHBondContact CD2-OD2 3.06Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.43Å; Q69-D73 PolarHBondContact NE2-OD1 3.01Å; Q69-D73 PolarHBondContact O-N 2.83Å; D73-V75 VanDerWaalsContact C-N 3.31Å; D73-V75 PolarHBondContact O-N 2.83Å; D73-S76 PolarHBondContact O-N 2.98Å; D73-L77 WeakPolarHBondContact O-CB 3.5Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.48Å; D73-L77 PolarHBondContact O-N 3.45Å; D73-L94 HydrophobicContact CB-CD2 4.34Å
74R97.9Very high98Very high63 Ų6362 Ų6224%0.23830%0.296CS..Hα-helixtrans-58.1-44.1170.5175.7-171.1-178.3-165.22.7111.7E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NE 3.33Å; E18-R74 VanDerWaalsContact CD-NH2 3.26Å; E18-R74 IonicContact OE1-CZ 3.13Å; E18-R74 IonicContact OE1-NE 3.56Å; E18-R74 IonicContact OE1-NH1 3.85Å; E18-R74 IonicContact OE1-NH2 2.62Å; E18-R74 PolarHBondContact OE1-NH2 3.14Å; E18-R74 VanDerWaalsContact OE2-CD 3.27Å; E18-R74 WeakPolarHBondContact OE2-CD 3.46Å; E18-R74 IonicContact OE2-CZ 3.1Å; E18-R74 IonicContact OE2-NE 3.35Å; E18-R74 PolarHBondContact OE2-NE 2.04Å; E18-R74 IonicContact OE2-NH1 4Å; E18-R74 IonicContact OE2-NH2 3.3Å; E18-R74 PolarHBondContact OE2-NH2 3.42Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.22Å; A70-R74 WeakPolarHBondContact O-CB 3.38Å; A70-R74 PolarHBondContact O-N 3.29Å; A70-R74 VanDerWaalsContact O-N 3.09Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 3.09Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 3.07Å; R74-R78 VanDerWaalsContact NE-NH2 3.15Å; R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 2.88Å
75V97.9Very high98Very high75 Ų7564.2 Ų64.246%0.45531%0.312SS..Hα-helixtrans-69.4-42.4176.6175.80000110.4Q71 T72 D73 L77 R78 N79Q71-V75 PolarHBondContact O-N 3.07Å; T72-V75 WeakPolarHBondContact O-CB 3.47Å; T72-V75 PolarHBondContact O-N 3.44Å; D73-V75 VanDerWaalsContact C-N 3.31Å; D73-V75 PolarHBondContact O-N 2.83Å; V75-L77 PolarHBondContact O-N 2.8Å; V75-R78 WeakPolarHBondContact O-CB 3.38Å; V75-R78 PolarHBondContact O-N 2.88Å; V75-N79 PolarHBondContact O-N 2.84Å
76S98.1Very high98Very high35 Ų3563.5 Ų63.525%0.24531%0.31CS..Hα-helixtrans-58.8-45.2176.8-62.80000112.1T72 D73 R78 N79 L80T72-S76 PolarHBondContact O-N 2.85Å; T72-S76 PolarHBondContact O-OG 3Å; D73-S76 PolarHBondContact O-N 2.98Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.99Å; S76-N79 PolarHBondContact O-N 2.98Å; S76-N79 VanDerWaalsContact O-N 3.14Å; S76-L80 WeakPolarHBondContact O-CB 3.21Å; S76-L80 VanDerWaalsContact O-CG 3.26Å; S76-L80 WeakPolarHBondContact O-CG 3.41Å; S76-L80 PolarHBondContact O-N 3.5Å
77L98.4Very high97.8Very high9 Ų967.2 Ų67.25%0.04734%0.335CS..Hα-helixtrans-58.3-39176.1-77.6166.9000112.4A10 P19 D73 V75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.86Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.85Å; D73-L77 WeakPolarHBondContact O-CB 3.5Å; D73-L77 VanDerWaalsContact O-CG 3.31Å; D73-L77 WeakPolarHBondContact O-CG 3.48Å; D73-L77 PolarHBondContact O-N 3.45Å; V75-L77 PolarHBondContact O-N 2.8Å; L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L77-Y117 HydrophobicContact CD2-CE2 4.05Å
78R96.9Very high97.5Very high131 Ų13169.5 Ų69.549%0.49435%0.347SS..Hα-helixtrans-67.2-42.8175.4-69.4175.3-179.5168.10.4111.9R74 V75 S76 G82R74-R78 VanDerWaalsContact NE-NH2 3.15Å; R74-R78 WeakPolarHBondContact O-CG 3.21Å; R74-R78 PolarHBondContact O-N 2.88Å; V75-R78 WeakPolarHBondContact O-CB 3.38Å; V75-R78 PolarHBondContact O-N 2.88Å; S76-R78 VanDerWaalsContact C-N 3.29Å; S76-R78 PolarHBondContact O-N 2.99Å; R78-G82 PolarHBondContact O-N 3Å
79N97.7Very high97.3Very high76 Ų7665.9 Ų65.941%0.40635%0.352SS..Hα-helixtrans-64.6-47178-70.5-23.2000111.5V75 S76 G82 Y83V75-N79 PolarHBondContact O-N 2.84Å; S76-N79 PolarHBondContact O-N 2.98Å; S76-N79 VanDerWaalsContact O-N 3.14Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.25Å; N79-G82 PolarHBondContact O-N 3.46Å; N79-G82 VanDerWaalsContact O-N 3.08Å; N79-Y83 WeakPolarHBondContact O-CD1 3.38Å; N79-Y83 PolarHBondContact O-N 3.32Å
80L98.2Very high97.1Very high6 Ų665 Ų653%0.03135%0.354CS..Hα-helixtrans-60.1-47.7179.3-71166.1000110.9S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.21Å; S76-L80 VanDerWaalsContact O-CG 3.26Å; S76-L80 WeakPolarHBondContact O-CG 3.41Å; S76-L80 PolarHBondContact O-N 3.5Å; L80-G82 PolarHBondContact O-N 2.65Å; L80-G82 VanDerWaalsContact O-N 3.17Å; L80-Y83 PolarHBondContact O-N 3.23Å; L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.06Å; L80-Y84 PolarHBondContact O-N 3.27Å; L80-L94 HydrophobicContact CD1-CB 4.5Å; L80-L94 HydrophobicContact CD1-CD1 3.8Å; L80-L94 HydrophobicContact CD1-CD2 4.21Å; L80-L94 HydrophobicContact CD1-CG 4.39Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.2Å; L80-Y117 HydrophobicContact CB-CE1 3.98Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.16Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.38Å
81R97.3Very high97.1Very high68 Ų6867.9 Ų67.926%0.25737%0.372SS..Hα-helixtrans-52.2-41.5173.8-172.3-171.667.2164.711.9112L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.32Å; L77-R81 PolarHBondContact O-N 2.82Å; L77-R81 VanDerWaalsContact O-N 3.08Å; R81-N85 PolarHBondContact O-N 2.89Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 2.93Å; R81-E88 IonicContact CZ-OE1 3.21Å; R81-E88 VanDerWaalsContact NH1-CB 3.33Å; R81-E88 VanDerWaalsContact NH1-CD 3.34Å; R81-E88 IonicContact NH1-OE1 2.9Å; R81-E88 PolarHBondContact NH1-OE1 3.44Å; R81-E88 IonicContact NH2-OE1 2.71Å; R81-E88 PolarHBondContact NH2-OE1 3.32Å
82G97.5Very high97.1Very high43 Ų4363.5 Ų63.544%0.44335%0.352SS..Hα-helixtrans-66.5-44.3174.900000113.3R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 3Å; N79-G82 CarbonylContact O-C 3.59Å; N79-G82 WeakPolarHBondContact O-CA 3.25Å; N79-G82 PolarHBondContact O-N 3.46Å; N79-G82 VanDerWaalsContact O-N 3.08Å; L80-G82 PolarHBondContact O-N 2.65Å; L80-G82 VanDerWaalsContact O-N 3.17Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.39Å; G82-N85 PolarHBondContact O-N 3.01Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.22Å
83Y98.1Very high97.1Very high57 Ų5761.8 Ų61.822%0.22434%0.342CS..Hα-helixtrans-62.1-34.8179.2-63.9-9.5000112.5N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.38Å; N79-Y83 PolarHBondContact O-N 3.32Å; L80-Y83 PolarHBondContact O-N 3.23Å; Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.22Å; Y83-K145 PolarHBondContact OH-NZ 3.36Å
84Y98.1Very high97.1Very high65 Ų6562 Ų6226%0.25534%0.342SS..THydrogen-bonded Turntrans-93.24.7178.1-67.3-74.8000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.06Å; L80-Y84 PolarHBondContact O-N 3.27Å; G82-Y84 VanDerWaalsContact C-N 3.25Å; G82-Y84 PolarHBondContact O-N 3.39Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.42Å; Y84-Y117 HydrophobicContact CE2-CD1 3.42Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.42Å; Y84-Y117 AromaticContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.41Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 3.49Å; Y84-D136 PolarHBondContact OH-OD2 2.76Å; Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å
85N97.2Very high97.2Very high152 Ų15262.6 Ų62.681%0.81335%0.348SS*.THydrogen-bonded Turntrans5139-177.2-59.8-53.1000113.5R81 G82R81-N85 PolarHBondContact O-N 2.89Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 3.01Å; G82-N85 VanDerWaalsContact O-N 3.14Å; G82-N85 PolarHBondContact O-OD1 3.22Å
86Q97.6Very high97.2Very high57 Ų5761.1 Ų61.127%0.26633%0.334SS..  trans-86.5151.7-176.4-70.8166.9-31.800112.1R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.81Å; R81-Q86 WeakPolarHBondContact CG-O 3.35Å; R81-Q86 PolarHBondContact O-N 2.93Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Q86-H92 PolarHBondContact NE2-CE1 2.75Å; Q86-H92 PolarHBondContact OE1-CE1 3.41Å; Q86-H92 PolarHBondContact OE1-ND1 3.16Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å; Q86-D118 PolarHBondContact NE2-OD2 3.32Å
87S95.7Very high97.3Very high77 Ų7760 Ų6054%0.53833%0.326SS..  trans-69.6156-178.879.30000113.1A89 G90S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.23Å; S87-G90 PolarHBondContact O-N 3.08Å
88E92.4Very high97.3Very high138 Ų13860.7 Ų60.765%0.64533%0.327SS*.THydrogen-bonded Turntrans-70.7-20.9176.6-51.3-145.7117.200114.4P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.17Å; P14-E88 VanDerWaalsContact CG-O 3.26Å; P14-E88 WeakPolarHBondContact CG-O 3.38Å; R81-E88 IonicContact CZ-OE1 3.21Å; R81-E88 VanDerWaalsContact NH1-CB 3.33Å; R81-E88 VanDerWaalsContact NH1-CD 3.34Å; R81-E88 IonicContact NH1-OE1 2.9Å; R81-E88 PolarHBondContact NH1-OE1 3.44Å; R81-E88 IonicContact NH2-OE1 2.71Å; R81-E88 PolarHBondContact NH2-OE1 3.32Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.15Å
89A93.4Very high97.4Very high87 Ų8754.4 Ų54.472%0.71930%0.304SS*.THydrogen-bonded Turntrans-78.4-13.7-179.200000113S87S87-A89 VanDerWaalsContact C-N 3.25Å; S87-A89 PolarHBondContact O-N 3.23Å
90G94.2Very high97.4Very high20 Ų2050.8 Ų50.821%0.20628%0.284CS..  trans-75.1133.5-179.100000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.21Å; S87-G90 PolarHBondContact O-N 3.08Å; E88-G90 VanDerWaalsContact C-N 3.28Å; E88-G90 PolarHBondContact O-N 3.15Å; G90-H92 PolarHBondContact O-CD2 3.09Å
91S97.5Very high97.4Very high77 Ų7751.8 Ų51.854%0.53829%0.29SS..  trans-82.8131.2165.4-170.70000108.6S12S12-S91 PolarHBondContact O-OG 3.49Å
92H98.4Very high97.5Very high15 Ų1548.7 Ų48.77%0.06928%0.278CS..  trans-131.3149.7-176.2-63.5-73.5000110.9V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.57Å; V11-H92 WeakPolarHBondContact CA-O 3.21Å; S12-H92 PolarHBondContact N-O 3.21Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.33Å; Q86-H92 PolarHBondContact NE2-CE1 2.75Å; Q86-H92 PolarHBondContact OE1-CE1 3.41Å; Q86-H92 PolarHBondContact OE1-ND1 3.16Å; G90-H92 PolarHBondContact O-CD2 3.09Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.38Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 4Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 2.74Å; H92-D118 IonicContact CG-OD1 3.56Å; H92-D118 IonicContact CG-OD2 2.76Å; H92-D118 IonicContact ND1-OD1 2.88Å; H92-D118 IonicContact ND1-OD2 3.26Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å
93T98.7Very high97.4Very high39 Ų3947 Ų4724%0.23926%0.261CS..EExtended strand (participates in β ladder)trans-122124.2-178.2-55.80000110.4T9 A10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.97Å; A10-T93 WeakPolarHBondContact O-CA 3.27Å; V11-T93 HydrophobicContact CG2-CG2 4.12Å; T93-Q95 HydrophobicContact CG2-CG 3.82Å; T93-Y117 CarbonylContact O-C 3.44Å; T93-Y117 WeakPolarHBondContact O-CA 3.42Å; T93-Y117 WeakPolarHBondContact O-CD2 3.26Å; T93-D118 PolarHBondContact N-OD1 2.74Å; T93-D118 PolarHBondContact O-N 3.42Å
94L98.8Very high97.2Very high11 Ų1150.2 Ų50.26%0.05829%0.289CS..EExtended strand (participates in β ladder)trans-107130.9167.8173.165000108.1T9 A10 D73 L77 L80 T116 Y117T9-L94 WeakPolarHBondContact CA-O 3.2Å; A10-L94 PolarHBondContact N-O 3.41Å; A10-L94 PolarHBondContact O-N 2.91Å; D73-L94 HydrophobicContact CB-CD2 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.7Å; L77-L94 HydrophobicContact CG-CB 4.17Å; L80-L94 HydrophobicContact CD1-CB 4.5Å; L80-L94 HydrophobicContact CD1-CD1 3.8Å; L80-L94 HydrophobicContact CD1-CD2 4.21Å; L80-L94 HydrophobicContact CD1-CG 4.39Å; L94-T116 WeakPolarHBondContact CA-O 3.19Å; L94-T116 WeakPolarHBondContact CD1-O 3.4Å; L94-Y117 HydrophobicContact CB-CD2 4.48Å
95Q98.8Very high97Very high76 Ų7651.6 Ų51.636%0.35530%0.3SS..EExtended strand (participates in β ladder)trans-125.2145.3173.1-45.8176.4-96.300109.7Y8 T9 T93 S115 T116Y8-Q95 CarbonylContact O-C 3.56Å; Y8-Q95 WeakPolarHBondContact O-CA 3.29Å; T9-Q95 HydrophobicContact CG2-CG 4.17Å; T9-Q95 PolarHBondContact OG1-NE2 2.93Å; T93-Q95 HydrophobicContact CG2-CG 3.82Å; Q95-S115 CarbonylContact O-C 3.51Å; Q95-S115 WeakPolarHBondContact O-CA 3.42Å; Q95-T116 WeakPolarHBondContact CB-OG1 3.43Å; Q95-T116 PolarHBondContact N-O 2.89Å; Q95-T116 PolarHBondContact O-N 2.91Å; Q95-T116 PolarHBondContact OE1-OG1 3.24Å
96W98.7Very high96.8Very high44 Ų4445.3 Ų45.317%0.16727%0.272CS..EExtended strand (participates in β ladder)trans-134.3123.4177.6179.937.6000108.9Y8 Y98 D113 Q114Y8-W96 AromaticContact CD2-CE3 3.54Å; Y8-W96 HydrophobicContact CD2-CE3 3.54Å; Y8-W96 AromaticContact CD2-CZ3 3.93Å; Y8-W96 HydrophobicContact CD2-CZ3 3.93Å; Y8-W96 AromaticContact CE2-CE3 3.95Å; Y8-W96 HydrophobicContact CE2-CE3 3.95Å; Y8-W96 AromaticContact CE2-CZ3 3.85Å; Y8-W96 HydrophobicContact CE2-CZ3 3.85Å; Y8-W96 PolarHBondContact N-O 2.84Å; Y8-W96 PolarHBondContact O-N 3.28Å; W96-Y98 AromaticContact CD2-CD1 3.75Å; W96-Y98 HydrophobicContact CD2-CD1 3.75Å; W96-Y98 HydrophobicContact CD2-CE1 4.26Å; W96-Y98 AromaticContact CE2-CD1 3.56Å; W96-Y98 HydrophobicContact CE3-CD1 4Å; W96-Y98 HydrophobicContact CE3-CE1 4.03Å; W96-Y98 HydrophobicContact CG-CD1 4.4Å; W96-Y98 AromaticContact CH2-CD1 3.85Å; W96-Y98 HydrophobicContact CH2-CD1 3.85Å; W96-Y98 AromaticContact CH2-CE1 3.9Å; W96-Y98 HydrophobicContact CH2-CE1 3.9Å; W96-Y98 HydrophobicContact CH2-CG 4.45Å; W96-Y98 AromaticContact CZ2-CD1 3.64Å; W96-Y98 HydrophobicContact CZ2-CD1 3.64Å; W96-Y98 HydrophobicContact CZ2-CE1 4.17Å; W96-Y98 AromaticContact CZ2-CG 3.99Å; W96-Y98 HydrophobicContact CZ2-CG 3.99Å; W96-Y98 HydrophobicContact CZ3-CD1 4.04Å; W96-Y98 AromaticContact CZ3-CE1 3.83Å; W96-Y98 HydrophobicContact CZ3-CE1 3.83Å; W96-D113 VanDerWaalsContact NE1-CG 3.29Å; W96-D113 PolarHBondContact NE1-OD1 3.4Å; W96-Q114 WeakPolarHBondContact CA-O 3.43Å
97M98.6Very high96.7Very high13 Ų1350.5 Ų50.56%0.06429%0.289CS..EExtended strand (participates in β ladder)trans-115.4127.5174.3-172-74.5-69.700108.8Y6 F7 Y112 D113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.24Å; F7-M97 HydrophobicContact CD1-CB 4.03Å; F7-M97 HydrophobicContact CD1-CG 3.53Å; F7-M97 HydrophobicContact CE1-CB 4.24Å; F7-M97 HydrophobicContact CE1-CG 3.34Å; F7-M97 HydrophobicContact CG-CG 4.33Å; F7-M97 HydrophobicContact CZ-CG 4.01Å; M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; M97-D113 CarbonylContact O-C 3.6Å; M97-D113 WeakPolarHBondContact O-CA 3.46Å; M97-Q114 HydrophobicContact CB-CG 3.98Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 VanDerWaalsContact CE-NE2 3.26Å; M97-Q114 PolarHBondContact N-O 3.31Å; M97-Q114 PolarHBondContact O-N 2.84Å
98Y98.8Very high96.8Very high22 Ų2249.3 Ų49.39%0.08628%0.276CS..EExtended strand (participates in β ladder)trans-144.8159.1174.169.8-88000110.7Y6 Y8 W96 Y112 Y158Y6-Y98 HydrophobicContact CD2-CD2 4.41Å; Y6-Y98 AromaticContact CD2-CE2 3.66Å; Y6-Y98 HydrophobicContact CD2-CE2 3.66Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CE2-CE2 4.43Å; Y6-Y98 HydrophobicContact CG-CE1 4.33Å; Y6-Y98 HydrophobicContact CG-CE2 4.07Å; Y6-Y98 AromaticContact CG-CZ 3.77Å; Y6-Y98 PolarHBondContact N-O 3.46Å; Y6-Y98 PolarHBondContact O-N 2.79Å; Y6-Y98 VanDerWaalsContact O-N 3.17Å; Y8-Y98 HydrophobicContact CD2-CE1 4.13Å; Y8-Y98 HydrophobicContact CE1-CE1 4.23Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.69Å; Y8-Y98 AromaticContact CZ-CZ 3.94Å; Y8-Y98 VanDerWaalsContact CZ-OH 3.31Å; Y8-Y98 PolarHBondContact OH-OH 2.78Å; W96-Y98 AromaticContact CD2-CD1 3.75Å; W96-Y98 HydrophobicContact CD2-CD1 3.75Å; W96-Y98 HydrophobicContact CD2-CE1 4.26Å; W96-Y98 AromaticContact CE2-CD1 3.56Å; W96-Y98 HydrophobicContact CE3-CD1 4Å; W96-Y98 HydrophobicContact CE3-CE1 4.03Å; W96-Y98 HydrophobicContact CG-CD1 4.4Å; W96-Y98 AromaticContact CH2-CD1 3.85Å; W96-Y98 HydrophobicContact CH2-CD1 3.85Å; W96-Y98 AromaticContact CH2-CE1 3.9Å; W96-Y98 HydrophobicContact CH2-CE1 3.9Å; W96-Y98 HydrophobicContact CH2-CG 4.45Å; W96-Y98 AromaticContact CZ2-CD1 3.64Å; W96-Y98 HydrophobicContact CZ2-CD1 3.64Å; W96-Y98 HydrophobicContact CZ2-CE1 4.17Å; W96-Y98 AromaticContact CZ2-CG 3.99Å; W96-Y98 HydrophobicContact CZ2-CG 3.99Å; W96-Y98 HydrophobicContact CZ3-CD1 4.04Å; W96-Y98 AromaticContact CZ3-CE1 3.83Å; W96-Y98 HydrophobicContact CZ3-CE1 3.83Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; Y98-Y158 HydrophobicContact CD2-CD1 4.48Å; Y98-Y158 AromaticContact CD2-CE1 3.68Å; Y98-Y158 HydrophobicContact CD2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.81Å
99G98.7Very high97.1Very high0 Ų048.5 Ų48.50%028%0.276CS..EExtended strand (participates in β ladder)trans158.8-174.8-177.600000113.6M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.06Å; G99-G111 CarbonylContact O-C 3.58Å; G99-Y112 PolarHBondContact N-O 2.81Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.82Å; G99-L159 WeakPolarHBondContact O-CD2 3.11Å
100C98.8Very high97.3Very high0 Ų048.2 Ų48.20%026%0.256CS..EExtended strand (participates in β ladder)trans-137148.1-176.153.90000111.4S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.18Å; M4-C100 PolarHBondContact N-O 2.86Å; M4-C100 PolarHBondContact O-N 2.82Å; C100-L108 HydrophobicContact CB-CD1 3.57Å; C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.19Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 2.93Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.42Å
101D98.6Very high97.5Very high26 Ų2647.5 Ų47.514%0.13925%0.249CC..EExtended strand (participates in β ladder)trans-109.1137.2170.3-59-14.1000108.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.57Å; H2-D101 WeakPolarHBondContact O-CA 3.35Å; S3-D101 WeakPolarHBondContact CB-OD1 3.41Å; R5-D101 IonicContact CZ-OD1 3.71Å; R5-D101 IonicContact NE-OD1 2.8Å; R5-D101 PolarHBondContact NE-OD1 2.75Å; R5-D101 IonicContact NH2-OD1 3.42Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 3.64Å; R5-D101 PolarHBondContact NH2-OD2 2.85Å; D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 WeakPolarHBondContact O-CB 3.49Å; D101-L109 PolarHBondContact O-N 3.22Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.39Å; D101-R110 PolarHBondContact O-N 2.85Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 VanDerWaalsContact CG-CE2 3.48Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.49Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.9Å
102L98.3Very high97.6Very high4 Ų445.8 Ų45.82%0.02123%0.231CC..EExtended strand (participates in β ladder)trans-106.4135.6173.1-56-177.8000111S1 H2 R107 V164 L167 R168S1-L102 WeakPolarHBondContact CA-O 3.42Å; S1-L102 VanDerWaalsContact CB-O 3.29Å; S1-L102 WeakPolarHBondContact CB-O 3.29Å; H2-L102 PolarHBondContact N-O 3.33Å; H2-L102 VanDerWaalsContact N-O 3.14Å; H2-L102 PolarHBondContact O-N 3.2Å; L102-R107 CarbonylContact C-O 3.44Å; 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 3.85Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L102-L167 HydrophobicContact CD1-CB 4.28Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.6Å; L102-L167 HydrophobicContact CG-CG 4.24Å; L102-R168 HydrophobicContact CD1-CG 4Å
103G97.1Very high97.6Very high8 Ų845.4 Ų45.48%0.08223%0.23CC..  trans-67.9172.9169.200000112.3D105 G106 R107G103-D105 PolarHBondContact O-N 3.15Å; G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.98Å; G103-R107 PolarHBondContact N-O 2.91Å
104P93.8Very high97.6Very high123 Ų12347.4 Ų47.480%0.79924%0.236SC*.THydrogen-bonded Turntrans-59.4-24.4175.7-23.534.5000114.1G106P104-G106 PolarHBondContact O-N 2.85Å
105D93.4Very high97.6Very high94 Ų9447.5 Ų47.550%0.50324%0.238SC..THydrogen-bonded Turntrans-823.7175.170.9-19.5000113.2G103 R107G103-D105 PolarHBondContact O-N 3.15Å; D105-R107 PolarHBondContact O-N 3.44Å; D105-R107 WeakPolarHBondContact OD1-CB 3.2Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 3.62Å; D105-R107 IonicContact OD2-NE 3.73Å; D105-R107 IonicContact OD2-NH1 2.69Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å
106G92.1Very high97.6Very high21 Ų2145 Ų4522%0.21623%0.228CC..SBendtrans72.47.3-179.500000114.2G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.39Å; G103-G106 PolarHBondContact O-N 2.98Å; P104-G106 PolarHBondContact O-N 2.85Å; G106-R168 PolarHBondContact O-NE 3.18Å; G106-R168 VanDerWaalsContact O-NE 3.15Å; G106-R168 PolarHBondContact O-NH2 3.1Å
107R96.2Very high97.6Very high165 Ų16543.4 Ų43.462%0.62322%0.222SC*.SBendtrans-86.3156.2176.1-64.2-170.8178.1100.5-2.8111.2L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.44Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.4Å; G103-R107 PolarHBondContact N-O 2.91Å; D105-R107 PolarHBondContact O-N 3.44Å; D105-R107 WeakPolarHBondContact OD1-CB 3.2Å; D105-R107 PolarHBondContact OD1-N 2.84Å; D105-R107 VanDerWaalsContact OD1-N 3.09Å; D105-R107 VanDerWaalsContact OD2-CD 3.26Å; D105-R107 WeakPolarHBondContact OD2-CD 3.43Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-CZ 3.62Å; D105-R107 IonicContact OD2-NE 3.73Å; D105-R107 IonicContact OD2-NH1 2.69Å; D105-R107 PolarHBondContact OD2-NH1 3.48Å; R107-L109 PolarHBondContact O-N 2.87Å; R107-L109 VanDerWaalsContact O-N 3.13Å
108L98.1Very high97.6Very high52 Ų5245.8 Ų45.827%0.27224%0.235SC..EExtended strand (participates in β ladder)trans-57.2118.8173.6-177.870.1000109.2C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.57Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; L108-L129 HydrophobicContact CD2-CD1 4.25Å; L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 4.05Å
109L97.9Very high97.5Very high121 Ų12147.6 Ų47.663%0.63426%0.26SS*.EExtended strand (participates in β ladder)trans-91.8-42.5172179.162.5000110.2D101 R107D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 WeakPolarHBondContact O-CB 3.49Å; D101-L109 PolarHBondContact O-N 3.22Å; R107-L109 PolarHBondContact O-N 2.87Å; R107-L109 VanDerWaalsContact O-N 3.13Å
110R98Very high97.5Very high81 Ų8155.2 Ų55.231%0.30629%0.293SS..EExtended strand (participates in β ladder)trans-157.2142-178.2-177.4166.8177126.66.9112.2C100 D101 L108 Y112 E127C100-R110 CarbonylContact C-O 3.58Å; C100-R110 VanDerWaalsContact CA-O 3.32Å; C100-R110 WeakPolarHBondContact CA-O 3.19Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.39Å; D101-R110 PolarHBondContact O-N 2.85Å; L108-R110 WeakPolarHBondContact CD1-O 3.47Å; R110-Y112 HydrophobicContact CB-CE2 4.05Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.28Å; R110-Y112 HydrophobicContact CG-CD2 4.23Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å; R110-E127 IonicContact CZ-OE1 3.46Å; R110-E127 IonicContact NH1-OE1 2.65Å; R110-E127 PolarHBondContact NH1-OE1 3.32Å; R110-E127 IonicContact NH1-OE2 3.52Å; R110-E127 PolarHBondContact NH1-OE2 3.1Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å
111G98.5Very high97.5Very high6 Ų661.2 Ų61.26%0.06233%0.325CS..EExtended strand (participates in β ladder)trans-107.7153.6167.800000111.9G99G99-G111 CarbonylContact O-C 3.58Å
112Y98.6Very high97.5Very high40 Ų4060.5 Ų60.516%0.15732%0.32CS..EExtended strand (participates in β ladder)trans-133.1140.9179.8-58.1-98.3000110.5R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact CZ-CE2 3.48Å; R5-Y112 PolarHBondContact NH2-OH 2.69Å; R5-Y112 VanDerWaalsContact NH2-OH 3.09Å; M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.09Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 VanDerWaalsContact CB-O 3.28Å; Y98-Y112 WeakPolarHBondContact CB-O 3.23Å; G99-Y112 PolarHBondContact N-O 2.81Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.82Å; D101-Y112 HydrophobicContact CB-CE2 4.49Å; D101-Y112 VanDerWaalsContact CG-CE2 3.48Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.49Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 2.9Å; R110-Y112 HydrophobicContact CB-CE2 4.05Å; R110-Y112 VanDerWaalsContact CD-OH 3.28Å; R110-Y112 WeakPolarHBondContact CD-OH 3.28Å; R110-Y112 HydrophobicContact CG-CD2 4.23Å; R110-Y112 HydrophobicContact CG-CE1 4.23Å; R110-Y112 HydrophobicContact CG-CE2 3.62Å
113D98.6Very high97.5Very high7 Ų760.5 Ų60.54%0.03732%0.32CS..EExtended strand (participates in β ladder)trans-154.5107.8165.2-177-35000106.7W96 M97 A124 L125 Q155W96-D113 VanDerWaalsContact NE1-CG 3.29Å; W96-D113 PolarHBondContact NE1-OD1 3.4Å; M97-D113 CarbonylContact O-C 3.6Å; M97-D113 WeakPolarHBondContact O-CA 3.46Å; D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.34Å; D113-L125 HydrophobicContact CB-CB 3.84Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 3Å; D113-Q155 HydrophobicContact CB-CG 3.83Å; D113-Q155 WeakPolarHBondContact OD2-CG 3.45Å; D113-Q155 PolarHBondContact OD2-NE2 3.32Å; D113-Q155 PolarHBondContact OD2-OE1 2.85Å
114Q98.5Very high97.6Very high81 Ų8161.6 Ų61.638%0.37933%0.329SS..EExtended strand (participates in β ladder)trans-142.3136.3-177.968.3-168.933.800110.9W96 M97 I123 A124W96-Q114 WeakPolarHBondContact CA-O 3.43Å; M97-Q114 HydrophobicContact CB-CG 3.98Å; M97-Q114 HydrophobicContact CE-CG 3.78Å; M97-Q114 VanDerWaalsContact CE-NE2 3.26Å; M97-Q114 PolarHBondContact N-O 3.31Å; M97-Q114 PolarHBondContact O-N 2.84Å; Q114-I123 WeakPolarHBondContact CA-O 3.15Å; Q114-A124 HydrophobicContact CB-CB 3.9Å
115S98.7Very high97.8Very high13 Ų1356.3 Ų56.39%0.09129%0.294CS..EExtended strand (participates in β ladder)trans-117.9144.2178.9-60.70000111Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.51Å; Q95-S115 WeakPolarHBondContact O-CA 3.42Å; S115-Y122 WeakPolarHBondContact O-CB 3.44Å; S115-Y122 PolarHBondContact O-N 3.41Å; S115-I123 PolarHBondContact N-O 3.13Å; S115-I123 PolarHBondContact O-N 3.44Å
116T98.8Very high98.1Very high23 Ų2354 Ų5414%0.14128%0.282CS..EExtended strand (participates in β ladder)trans-123.3148.9173.566.10000110.2L94 Q95 K120L94-T116 WeakPolarHBondContact CA-O 3.19Å; L94-T116 WeakPolarHBondContact CD1-O 3.4Å; Q95-T116 WeakPolarHBondContact CB-OG1 3.43Å; Q95-T116 PolarHBondContact N-O 2.89Å; Q95-T116 PolarHBondContact O-N 2.91Å; Q95-T116 PolarHBondContact OE1-OG1 3.24Å; T116-K120 CarbonylContact C-O 3.56Å; T116-K120 WeakPolarHBondContact CA-O 3.09Å; T116-K120 WeakPolarHBondContact CB-O 3.23Å
117Y98.8Very high98.4Very high11 Ų1159.7 Ų59.74%0.04330%0.302CS..EExtended strand (participates in β ladder)trans-128.2126.4174.6-172.8-121.6000110.1L77 L80 Y84 Q86 H92 T93 L94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.05Å; L80-Y117 HydrophobicContact CB-CD1 4.38Å; L80-Y117 HydrophobicContact CB-CD2 4.2Å; L80-Y117 HydrophobicContact CB-CE1 3.98Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CB-CG 4.46Å; L80-Y117 HydrophobicContact CD1-CD2 3.61Å; L80-Y117 HydrophobicContact CD1-CE2 3.9Å; L80-Y117 HydrophobicContact CD1-CG 4.09Å; L80-Y117 HydrophobicContact CG-CD2 4.41Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.42Å; Y84-Y117 HydrophobicContact CE2-CD1 3.42Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.42Å; Y84-Y117 AromaticContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CE1 3.75Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Q86-Y117 PolarHBondContact OE1-OH 2.9Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.38Å; H92-Y117 VanDerWaalsContact CG-OH 3.26Å; H92-Y117 AromaticContact ND1-CZ 4Å; H92-Y117 PolarHBondContact ND1-OH 3.27Å; T93-Y117 CarbonylContact O-C 3.44Å; T93-Y117 WeakPolarHBondContact O-CA 3.42Å; T93-Y117 WeakPolarHBondContact O-CD2 3.26Å; L94-Y117 HydrophobicContact CB-CD2 4.48Å; Y117-G119 PolarHBondContact O-N 2.94Å; Y117-K120 PolarHBondContact N-O 3.48Å; Y117-K120 PolarHBondContact O-N 3.48Å
118D98.4Very high98.5Very high64 Ų6455.4 Ų55.434%0.34229%0.292SS..THydrogen-bonded Turntrans49.140.4-174.1-65.9-23.3000113.1Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.32Å; H92-D118 WeakPolarHBondContact CA-OD1 3.43Å; H92-D118 IonicContact CE1-OD2 2.74Å; H92-D118 IonicContact CG-OD1 3.56Å; H92-D118 IonicContact CG-OD2 2.76Å; H92-D118 IonicContact ND1-OD1 2.88Å; H92-D118 IonicContact ND1-OD2 3.26Å; H92-D118 PolarHBondContact ND1-OD2 3.26Å; T93-D118 PolarHBondContact N-OD1 2.74Å; T93-D118 PolarHBondContact O-N 3.42Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.01Å
119G97.7Very high98.5Very high59 Ų5953.5 Ų53.561%0.60828%0.282SS*.THydrogen-bonded Turntrans77.96.4177.300000115.4Y117Y117-G119 PolarHBondContact O-N 2.94Å
120K98.5Very high98.5Very high160 Ų16055.6 Ų55.670%0.69628%0.282SS*.EExtended strand (participates in β ladder)trans-111.3148.2175.8-62.1-178.8-177.9178.30110.9T116 Y117 D118 Y122T116-K120 CarbonylContact C-O 3.56Å; T116-K120 WeakPolarHBondContact CA-O 3.09Å; T116-K120 WeakPolarHBondContact CB-O 3.23Å; Y117-K120 PolarHBondContact N-O 3.48Å; Y117-K120 PolarHBondContact O-N 3.48Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.01Å; K120-Y122 PolarHBondContact O-N 2.96Å
121D98.7Very high98.5Very high127 Ų12753.6 Ų53.668%0.67928%0.28SS*.EExtended strand (participates in β ladder)trans-53.6135.9173-67.2-16.3000110.4A135D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å
122Y98.8Very high98.5Very high10 Ų1053.9 Ų53.94%0.03928%0.279CS..EExtended strand (participates in β ladder)trans-114.1-64.4177.1-178.9-113.7000110.2L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.32Å; L80-Y122 HydrophobicContact CD2-CD2 4.16Å; L80-Y122 HydrophobicContact CD2-CE1 3.74Å; L80-Y122 HydrophobicContact CD2-CE2 3.52Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.38Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.12Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.47Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.41Å; S115-Y122 WeakPolarHBondContact O-CB 3.44Å; S115-Y122 PolarHBondContact O-N 3.41Å; K120-Y122 PolarHBondContact O-N 2.96Å; Y122-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 PolarHBondContact O-N 3.01Å; Y122-A138 PolarHBondContact OH-O 2.88Å; Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å
123I98.8Very high98.5Very high4 Ų455.7 Ų55.72%0.02129%0.294CS..EExtended strand (participates in β ladder)trans-150.5142.1179.6-163.2170.6000110.2Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.15Å; S115-I123 PolarHBondContact N-O 3.13Å; S115-I123 PolarHBondContact O-N 3.44Å; I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.49Å; I123-W132 HydrophobicContact CD1-CE3 4.35Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.14Å; I123-T133 WeakPolarHBondContact CA-O 3.5Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; I123-Q143 HydrophobicContact CD1-CB 3.9Å; I123-W146 HydrophobicContact CD1-CE3 3.99Å; I123-W146 HydrophobicContact CD1-CZ3 4.23Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å
124A98.8Very high98.5Very high31 Ų3156.3 Ų56.326%0.25630%0.301SS..EExtended strand (participates in β ladder)trans-136.4141.3178.100000111.8D113 Q114 W132 T133D113-A124 CarbonylContact O-C 3.59Å; D113-A124 WeakPolarHBondContact O-CA 3.34Å; Q114-A124 HydrophobicContact CB-CB 3.9Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; A124-T133 PolarHBondContact N-O 2.9Å; A124-T133 PolarHBondContact O-N 2.85Å
125L98.8Very high98.5Very high13 Ų1355.2 Ų55.27%0.06831%0.305CS..EExtended strand (participates in β ladder)trans-72.6129.3169.3-174.567.1000108.7D113 L129 W132 A152 Q155 L159D113-L125 HydrophobicContact CB-CB 3.84Å; D113-L125 HydrophobicContact CB-CD2 4.18Å; D113-L125 PolarHBondContact O-N 3Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.72Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; L125-W132 HydrophobicContact CB-CE3 3.9Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.07Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-Q155 HydrophobicContact CD2-CB 4.28Å; L125-Q155 HydrophobicContact CD2-CG 3.86Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å
126N98.7Very high98.5Very high46 Ų4657.3 Ų57.325%0.24632%0.315CS..  trans-73.1164.2178.7-66.3-29.3000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.9Å; N126-D128 VanDerWaalsContact O-N 3.1Å; N126-L129 PolarHBondContact O-N 3.35Å; N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 WeakPolarHBondContact CB-OG 3.27Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-O 3.14Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; N126-T133 PolarHBondContact ND2-OG1 2.83Å; N126-T133 WeakPolarHBondContact OD1-CB 3.37Å; N126-T133 PolarHBondContact OD1-OG1 3.2Å
127E97.9Very high98.4Very high139 Ų13961.4 Ų61.465%0.6534%0.341SS*.THydrogen-bonded Turntrans-61.1-22.6-177.7-55.3-173.6-17000113.6R110 L129R110-E127 IonicContact CZ-OE1 3.46Å; R110-E127 IonicContact NH1-OE1 2.65Å; R110-E127 PolarHBondContact NH1-OE1 3.32Å; R110-E127 IonicContact NH1-OE2 3.52Å; R110-E127 PolarHBondContact NH1-OE2 3.1Å; R110-E127 IonicContact NH2-OE1 3.48Å; R110-E127 PolarHBondContact NH2-OE1 3.38Å; E127-L129 PolarHBondContact O-N 2.95Å
128D97.9Very high98.4Very high76 Ų7661.2 Ų61.241%0.40634%0.341SS..THydrogen-bonded Turntrans-69.9-9.1174.569.34.5000113.5N126 R130 S131N126-D128 PolarHBondContact O-N 2.9Å; N126-D128 VanDerWaalsContact O-N 3.1Å; D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.44Å; D128-R130 PolarHBondContact O-N 2.65Å; D128-R130 PolarHBondContact OD1-N 3.46Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.98Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.5Å; D128-S131 PolarHBondContact OD2-OG 3.13Å
129L98.2Very high98.4Very high12 Ų1258.1 Ų58.16%0.06333%0.325CS..SBendtrans53.229.3-175.1-53.1-177.7000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.25Å; L125-L129 HydrophobicContact CD2-CB 4.41Å; L125-L129 HydrophobicContact CD2-CD2 3.72Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; N126-L129 PolarHBondContact O-N 3.35Å; E127-L129 PolarHBondContact O-N 2.95Å; L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; L129-L159 HydrophobicContact CD2-CD1 3.87Å; L129-E160 HydrophobicContact CD1-CG 4.38Å
130R97.9Very high98.5Very high165 Ų16558.8 Ų58.862%0.62331%0.312SS*.SBendtrans-135.5-31.6-173.5-71.3168.5-172.8-96.79.7112.8D128 A152D128-R130 VanDerWaalsContact O-CG 3.31Å; D128-R130 WeakPolarHBondContact O-CG 3.44Å; D128-R130 PolarHBondContact O-N 2.65Å; D128-R130 PolarHBondContact OD1-N 3.46Å; R130-A152 WeakPolarHBondContact O-CB 3.41Å
131S98.3Very high98.5Very high39 Ų3954.1 Ų54.127%0.27329%0.294SS..  trans-117.2160.9-177.663.40000111.6N126 D128N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 WeakPolarHBondContact CB-OG 3.27Å; N126-S131 PolarHBondContact N-O 2.83Å; N126-S131 PolarHBondContact ND2-O 3.14Å; N126-S131 PolarHBondContact ND2-OG 2.83Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.98Å; D128-S131 PolarHBondContact OD1-OG 2.64Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.5Å; D128-S131 PolarHBondContact OD2-OG 3.13Å
132W98.8Very high98.4Very high11 Ų1148.9 Ų48.94%0.04227%0.267CS..EExtended strand (participates in β ladder)trans-118146.6-178.8-59.390.5000110.6I123 A124 L125 Q143 W146 A151 A152I123-W132 HydrophobicContact CD1-CB 4.17Å; I123-W132 HydrophobicContact CD1-CD2 4.49Å; I123-W132 HydrophobicContact CD1-CE3 4.35Å; I123-W132 HydrophobicContact CD1-CG 4.44Å; I123-W132 HydrophobicContact CG1-CB 4.23Å; I123-W132 HydrophobicContact CG1-CE3 4.14Å; A124-W132 CarbonylContact O-C 3.6Å; A124-W132 WeakPolarHBondContact O-CA 3.31Å; L125-W132 HydrophobicContact CB-CE3 3.9Å; L125-W132 HydrophobicContact CB-CH2 4.02Å; L125-W132 HydrophobicContact CB-CZ3 3.57Å; L125-W132 HydrophobicContact CD1-CD2 4.07Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CH2 4.48Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-Q143 HydrophobicContact CB-CG 4.2Å; W132-Q143 PolarHBondContact O-NE2 3.48Å; W132-Q143 VanDerWaalsContact O-NE2 3.14Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 VanDerWaalsContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CH2-CZ3 3.42Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CH2 4.45Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; W132-A151 HydrophobicContact CZ2-CB 4.34Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å
133T98.8Very high98.4Very high78 Ų7850.3 Ų50.348%0.47927%0.274SS..EExtended strand (participates in β ladder)trans-106.5116.4165.9-66.10000108.8I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.5Å; A124-T133 PolarHBondContact N-O 2.9Å; A124-T133 PolarHBondContact O-N 2.85Å; N126-T133 PolarHBondContact ND2-OG1 2.83Å; N126-T133 WeakPolarHBondContact OD1-CB 3.37Å; N126-T133 PolarHBondContact OD1-OG1 3.2Å
134A98.7Very high98.4Very high21 Ų2157.6 Ų57.617%0.17430%0.301CS..EExtended strand (participates in β ladder)trans-92.7132.6173.600000110.3A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.72Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.32Å
135A98.6Very high98.4Very high57 Ų5761.4 Ų61.447%0.47131%0.312SS..SBendtrans-75-31.1-176.500000113.3D121 Y122D121-A135 HydrophobicContact CB-CB 4.17Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å; Y122-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 PolarHBondContact O-N 3.01Å
136D98.4Very high98.4Very high57 Ų5764.6 Ų64.631%0.30532%0.323SS..SBendtrans-151-175-179.166.621.9000113.2Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.31Å; Y84-D136 PolarHBondContact OH-OD1 3.49Å; Y84-D136 PolarHBondContact OH-OD2 2.76Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.35Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.84Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.41Å; D136-Q140 WeakPolarHBondContact O-CG 3.22Å; D136-Q140 PolarHBondContact O-N 2.83Å
137T98.1Very high98.3Very high110 Ų11066.8 Ų66.868%0.67533%0.332SS*.Hα-helixtrans-66.4-28.9-178.452.20000113.4
138A98Very high98.4Very high6 Ų664.4 Ų64.45%0.0534%0.336CS..Hα-helixtrans-70.9-44.517400000110.1Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.15Å; Y84-A138 HydrophobicContact CD2-CB 4.5Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å; Y122-A138 PolarHBondContact OH-O 2.88Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 3.35Å; D136-A138 WeakPolarHBondContact OD1-CA 3.35Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.84Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.24Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.3Å; A138-I141 PolarHBondContact O-N 3.49Å
139A98.6Very high98.4Very high0 Ų063.8 Ų63.80%034%0.341CS..Hα-helixtrans-61.1-33.417500000113.4Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.74Å; Y122-A139 VanDerWaalsContact CE2-CA 3.44Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.29Å; Y122-A139 WeakPolarHBondContact O-CB 3.41Å; A134-A139 HydrophobicContact CB-CB 3.72Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.41Å; A139-I141 PolarHBondContact O-N 2.82Å; A139-T142 WeakPolarHBondContact O-CB 3.49Å; A139-T142 PolarHBondContact O-N 3.43Å; A139-Q143 PolarHBondContact O-N 3.36Å
140Q98.8Very high98.3Very high73 Ų7370.9 Ų70.934%0.34137%0.367SS..Hα-helixtrans-60.4-27.2173.9-73.6174.510.200112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.22Å; D136-Q140 PolarHBondContact O-N 2.83Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 3.24Å; Q140-R144 WeakPolarHBondContact O-CG 3.36Å; Q140-R144 PolarHBondContact O-N 3.21Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.3Very high98.3Very high62 Ų6264 Ų6432%0.31835%0.346SS..Hα-helixtrans-65.5-44.9173.7-57.9170.4000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.24Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CG2 4.26Å; Y83-I141 HydrophobicContact CE2-CB 4.26Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.22Å; A138-I141 VanDerWaalsContact O-CB 3.26Å; A138-I141 WeakPolarHBondContact O-CB 3.3Å; A138-I141 PolarHBondContact O-N 3.49Å; A139-I141 PolarHBondContact O-N 2.82Å; I141-K145 WeakPolarHBondContact O-CG 2.96Å; I141-K145 PolarHBondContact O-N 3.41Å
142T98.3Very high98.3Very high17 Ų1762.5 Ų62.510%0.10434%0.336CS..Hα-helixtrans-65-46175.1-69.20000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.39Å; I123-T142 HydrophobicContact CD1-CG2 4.04Å; A139-T142 WeakPolarHBondContact O-CB 3.49Å; A139-T142 PolarHBondContact O-N 3.43Å; T142-R144 PolarHBondContact O-N 3.24Å; T142-K145 WeakPolarHBondContact O-CB 3.16Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.11Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.09Å
143Q98.7Very high98.3Very high39 Ų3967.4 Ų67.418%0.18236%0.359CS..Hα-helixtrans-51.7-53.2178.9176.2174.416.700111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.9Å; W132-Q143 HydrophobicContact CB-CG 4.2Å; W132-Q143 PolarHBondContact O-NE2 3.48Å; W132-Q143 VanDerWaalsContact O-NE2 3.14Å; A134-Q143 HydrophobicContact CB-CB 4.32Å; A139-Q143 PolarHBondContact O-N 3.36Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.16Å; Q143-W146 PolarHBondContact O-N 3.29Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.26Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.45Å; Q143-E147 PolarHBondContact O-N 3.02Å
144R98.6Very high98.2Very high157 Ų15770.5 Ų70.559%0.59237%0.368SS*.Hα-helixtrans-59.4-38.1-179.5-68.6171-167.4155.58112.5Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.36Å; Q140-R144 PolarHBondContact O-N 3.21Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 3.24Å; R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.5Å
145K98Very high98.2Very high112 Ų11270.7 Ų70.749%0.48737%0.366SS..Hα-helixtrans-66.8-43.4176.5-71.1176.6178.9-177.50111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.36Å; I141-K145 WeakPolarHBondContact O-CG 2.96Å; I141-K145 PolarHBondContact O-N 3.41Å; T142-K145 WeakPolarHBondContact O-CB 3.16Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.11Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.16Å; K145-A148 PolarHBondContact O-N 3.14Å; K145-A149 VanDerWaalsContact O-CB 3.29Å; K145-A149 WeakPolarHBondContact O-CB 3.21Å; K145-A149 PolarHBondContact O-N 3.45Å
146W98.3Very high98.2Very high79 Ų7971.3 Ų71.330%0.29936%0.356SS..Hα-helixtrans-69.6-37.5-179.7-76.57.9000112.4I123 W132 T142 Q143 A149 R150 A151I123-W146 HydrophobicContact CD1-CE3 3.99Å; I123-W146 HydrophobicContact CD1-CZ3 4.23Å; I123-W146 HydrophobicContact CG2-CH2 4.03Å; I123-W146 HydrophobicContact CG2-CZ3 3.72Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.29Å; W132-W146 AromaticContact CE2-CE3 3.68Å; W132-W146 AromaticContact CE3-CE3 3.73Å; W132-W146 HydrophobicContact CE3-CE3 3.73Å; W132-W146 AromaticContact CE3-CZ3 3.73Å; W132-W146 HydrophobicContact CE3-CZ3 3.73Å; W132-W146 AromaticContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CE3 3.5Å; W132-W146 VanDerWaalsContact CH2-CE3 3.5Å; W132-W146 HydrophobicContact CH2-CH2 4.48Å; W132-W146 AromaticContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CH2-CZ3 3.42Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.42Å; W132-W146 HydrophobicContact CZ2-CD2 4.43Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 AromaticContact CZ2-CZ3 4Å; W132-W146 HydrophobicContact CZ2-CZ3 4Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CH2 4.45Å; W132-W146 AromaticContact CZ3-CZ3 3.28Å; W132-W146 HydrophobicContact CZ3-CZ3 3.28Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.17Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 HydrophobicContact CG2-CZ3 4.46Å; T142-W146 PolarHBondContact O-N 3.09Å; Q143-W146 PolarHBondContact O-N 3.29Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.48Å; W146-A149 PolarHBondContact O-N 3.08Å; W146-R150 PolarHBondContact O-N 3.32Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CD2-CB 4.47Å; W146-A151 HydrophobicContact CG-CB 4.01Å; W146-A151 PolarHBondContact O-N 3.4Å
147E98.5Very high98.2Very high92 Ų9271.7 Ų71.743%0.4337%0.366SS..Hα-helixtrans-64.1-47.4172.3-72.7169.8174.200111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.31Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.26Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.45Å; Q143-E147 PolarHBondContact O-N 3.02Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.18Å; E147-R150 PolarHBondContact O-N 2.83Å
148A98.4Very high98.2Very high90 Ų9068.8 Ų68.874%0.74434%0.343SS*.Hα-helixtrans-60.8-35.5176.200000112.7R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.43Å; R144-A148 PolarHBondContact O-N 3.5Å; K145-A148 PolarHBondContact O-N 3.14Å; A148-R150 VanDerWaalsContact C-N 3.34Å
149A97.9Very high98.2Very high62 Ų6268.5 Ų68.551%0.51234%0.341SS..THydrogen-bonded Turntrans-86-0.9177.200000114.1K145 W146 E147 A151K145-A149 VanDerWaalsContact O-CB 3.29Å; K145-A149 WeakPolarHBondContact O-CB 3.21Å; K145-A149 PolarHBondContact O-N 3.45Å; W146-A149 CarbonylContact O-C 3.48Å; W146-A149 PolarHBondContact O-N 3.08Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.18Å; A149-A151 PolarHBondContact O-N 2.81Å
150R97.6Very high98.2Very high161 Ų16172.7 Ų72.761%0.60836%0.361SS*.THydrogen-bonded Turntrans5238.4-174.4-56.6-179.4174.2-151.84.7113.5W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 3.32Å; E147-R150 PolarHBondContact O-N 2.83Å; A148-R150 VanDerWaalsContact C-N 3.34Å; R150-A152 PolarHBondContact O-N 3.15Å; R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 3.4Å; R150-E153 PolarHBondContact NH1-OE1 3.21Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.45Å
151A97.7Very high98.2Very high22 Ų2270.3 Ų70.318%0.18236%0.356CS..Hα-helixtrans-58.8-31.9-176.400000112.9W132 W146 A149 E153 Q154 Q155W132-A151 HydrophobicContact CZ2-CB 4.34Å; W146-A151 HydrophobicContact CB-CB 3.85Å; W146-A151 HydrophobicContact CD2-CB 4.47Å; W146-A151 HydrophobicContact CG-CB 4.01Å; W146-A151 PolarHBondContact O-N 3.4Å; A149-A151 PolarHBondContact O-N 2.81Å; A151-E153 VanDerWaalsContact C-N 3.26Å; A151-E153 PolarHBondContact O-N 3.07Å; A151-Q154 PolarHBondContact O-N 3.38Å; A151-Q155 PolarHBondContact O-N 3.41Å; A151-Q155 VanDerWaalsContact O-N 3.09Å
152A98.4Very high98.1Very high7 Ų770 Ų706%0.05836%0.357CS..Hα-helixtrans-60.2-34.5176.300000112.7L125 R130 W132 R150 Q154 Q155 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; R130-A152 WeakPolarHBondContact O-CB 3.41Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 3.15Å; A152-Q154 PolarHBondContact O-N 3.28Å; A152-Q155 PolarHBondContact O-N 2.86Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.77Å
153E98Very high98.2Very high113 Ų11369.1 Ų69.153%0.52835%0.352SS..Hα-helixtrans-65.8-39.9178.6-63.9179.2-172.600111.4R150 A151 A157R150-E153 HydrophobicContact CB-CG 4.23Å; R150-E153 WeakPolarHBondContact CD-OE1 3.41Å; R150-E153 IonicContact NH1-OE1 3.4Å; R150-E153 PolarHBondContact NH1-OE1 3.21Å; R150-E153 IonicContact NH1-OE2 3.99Å; R150-E153 WeakPolarHBondContact O-CB 3.49Å; R150-E153 PolarHBondContact O-N 3.45Å; A151-E153 VanDerWaalsContact C-N 3.26Å; A151-E153 PolarHBondContact O-N 3.07Å; E153-A157 WeakPolarHBondContact O-CB 3.31Å; E153-A157 PolarHBondContact O-N 3.04Å
154Q96.6Very high98.1Very high144 Ų14467.7 Ų67.767%0.67335%0.345SS*.Hα-helixtrans-66.8-45.4176.9-61.2179.818.100111A151 A152 A157 Y158A151-Q154 PolarHBondContact O-N 3.38Å; A152-Q154 PolarHBondContact O-N 3.28Å; Q154-A157 PolarHBondContact O-N 3.23Å; Q154-Y158 PolarHBondContact O-N 3.15Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å
155Q97.9Very high98.1Very high25 Ų2566.1 Ų66.112%0.11735%0.345CS..Hα-helixtrans-66-41179.5-169.660.913.700111.4D113 L125 A151 A152 A157 Y158 L159D113-Q155 HydrophobicContact CB-CG 3.83Å; D113-Q155 WeakPolarHBondContact OD2-CG 3.45Å; D113-Q155 PolarHBondContact OD2-NE2 3.32Å; D113-Q155 PolarHBondContact OD2-OE1 2.85Å; L125-Q155 HydrophobicContact CD2-CB 4.28Å; L125-Q155 HydrophobicContact CD2-CG 3.86Å; A151-Q155 PolarHBondContact O-N 3.41Å; A151-Q155 VanDerWaalsContact O-N 3.09Å; A152-Q155 PolarHBondContact O-N 2.86Å; Q155-A157 VanDerWaalsContact C-N 3.35Å; Q155-A157 PolarHBondContact O-N 3.09Å; Q155-Y158 PolarHBondContact O-N 2.82Å; Q155-L159 HydrophobicContact CG-CD1 3.83Å; Q155-L159 HydrophobicContact CG-CG 4.33Å; Q155-L159 WeakPolarHBondContact O-CB 3.4Å; Q155-L159 VanDerWaalsContact O-CG 3.23Å; Q155-L159 WeakPolarHBondContact O-CG 3.5Å; Q155-L159 PolarHBondContact O-N 2.62Å
156R98.4Very high98.1Very high70 Ų7063.3 Ų63.326%0.26433%0.331SS..Hα-helixtrans-59.1-44.2173.6-177.1174.2176.5-132-15.4112.1L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.89Å; L129-R156 HydrophobicContact CD1-CG 4.16Å; A152-R156 WeakPolarHBondContact O-CB 3.37Å; A152-R156 PolarHBondContact O-N 2.77Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 3.4Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.36Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.39Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.24Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.91Å; R156-E160 PolarHBondContact NE-OE2 3.04Å; R156-E160 IonicContact NH2-OE1 2.63Å; R156-E160 PolarHBondContact NH2-OE1 3.41Å; R156-E160 IonicContact NH2-OE2 3.53Å; R156-E160 PolarHBondContact NH2-OE2 2.9Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.02Å
157A98.4Very high98.1Very high64 Ų6459.5 Ų59.553%0.52932%0.317SS..Hα-helixtrans-60.6-39.4177.500000112.3E153 Q154 Q155 G161E153-A157 WeakPolarHBondContact O-CB 3.31Å; E153-A157 PolarHBondContact O-N 3.04Å; Q154-A157 PolarHBondContact O-N 3.23Å; Q155-A157 VanDerWaalsContact C-N 3.35Å; Q155-A157 PolarHBondContact O-N 3.09Å; A157-G161 PolarHBondContact O-N 3.04Å; A157-G161 VanDerWaalsContact O-N 3.1Å
158Y98.3Very high98.1Very high49 Ų4961 Ų6119%0.19232%0.319CS..Iπ-helixtrans-64.8-48.1172.7170.6-97.5000112Y98 Q154 Q155 R156 G161 T162 C163Y98-Y158 HydrophobicContact CD2-CD1 4.48Å; Y98-Y158 AromaticContact CD2-CE1 3.68Å; Y98-Y158 HydrophobicContact CD2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Y98-Y158 AromaticContact CE2-CZ 3.81Å; Q154-Y158 PolarHBondContact O-N 3.15Å; Q154-Y158 VanDerWaalsContact O-N 3.16Å; Q155-Y158 PolarHBondContact O-N 2.82Å; R156-Y158 VanDerWaalsContact C-N 3.3Å; R156-Y158 PolarHBondContact O-N 3.4Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 3.29Å; Y158-T162 HydrophobicContact CD2-CG2 4.03Å; Y158-T162 HydrophobicContact CE2-CG2 3.84Å; Y158-T162 PolarHBondContact O-N 2.63Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.41Å; Y158-C163 PolarHBondContact O-N 3.3Å
159L98.6Very high98Very high0 Ų062 Ų620%030%0.303CS..Iπ-helixtrans-67.8-38.7-174.9-69.7170.7000112.9G99 L125 L129 Q155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.11Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å; L129-L159 HydrophobicContact CD2-CD1 3.87Å; Q155-L159 HydrophobicContact CG-CD1 3.83Å; Q155-L159 HydrophobicContact CG-CG 4.33Å; Q155-L159 WeakPolarHBondContact O-CB 3.4Å; Q155-L159 VanDerWaalsContact O-CG 3.23Å; Q155-L159 WeakPolarHBondContact O-CG 3.5Å; Q155-L159 PolarHBondContact O-N 2.62Å; R156-L159 PolarHBondContact O-N 3.01Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å
160E98.3Very high98Very high88 Ų8859.1 Ų59.141%0.41128%0.279SS..Iπ-helixtrans-80.9-26.1178.2-69-179.3166.700113.1L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.7Å; L129-E160 HydrophobicContact CD1-CG 4.38Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.36Å; R156-E160 VanDerWaalsContact CZ-OE1 3.26Å; R156-E160 IonicContact CZ-OE2 3.39Å; R156-E160 VanDerWaalsContact NE-CD 3.31Å; R156-E160 IonicContact NE-OE1 3.24Å; R156-E160 PolarHBondContact NE-OE1 3.28Å; R156-E160 IonicContact NE-OE2 3.91Å; R156-E160 PolarHBondContact NE-OE2 3.04Å; R156-E160 IonicContact NH2-OE1 2.63Å; R156-E160 PolarHBondContact NH2-OE1 3.41Å; R156-E160 IonicContact NH2-OE2 3.53Å; R156-E160 PolarHBondContact NH2-OE2 2.9Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.02Å
161G98.3Very high97.9Very high23 Ų2352.1 Ų52.124%0.23725%0.253CS..Iπ-helixtrans-107.1-92-178.100000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.04Å; A157-G161 VanDerWaalsContact O-N 3.1Å; Y158-G161 CarbonylContact O-C 3.53Å; Y158-G161 PolarHBondContact O-N 3.29Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 3.22Å; G161-V164 PolarHBondContact O-N 3.27Å; G161-V164 VanDerWaalsContact O-N 3.07Å; G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.03Å
162T98.1Very high97.8Very high55 Ų5556.9 Ų56.934%0.33727%0.272SS..Iπ-helixtrans-53.9-41.7-170.2-55.90000113.1Y158 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.03Å; Y158-T162 HydrophobicContact CE2-CG2 3.84Å; Y158-T162 PolarHBondContact O-N 2.63Å; Y158-T162 VanDerWaalsContact O-N 3.15Å; T162-E165 PolarHBondContact O-N 3.12Å; T162-W166 VanDerWaalsContact CG2-CD1 3.47Å; T162-W166 WeakPolarHBondContact O-CB 3.24Å; T162-W166 PolarHBondContact O-N 3.33Å
163C98.5Very high97.7Very high0 Ų058.5 Ų58.50%028%0.28CS..Hα-helixtrans-61.3-48.1179.3-1700000111.7M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 WeakPolarHBondContact CE-O 3.49Å; M4-C163 WeakPolarHBondContact CE-SG 3.27Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.4Å; C100-C163 PolarHBondContact N-SG 2.93Å; C100-C163 WeakPolarHBondContact SG-CB 3.5Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.42Å; Y158-C163 HydrophobicContact CD1-CB 4.3Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.41Å; Y158-C163 PolarHBondContact O-N 3.3Å; G161-C163 VanDerWaalsContact C-N 3.3Å; G161-C163 PolarHBondContact O-N 3.22Å; C163-W166 PolarHBondContact O-N 2.89Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 2.92Å
164V98.5Very high97.5Very high9 Ų953.2 Ų53.26%0.05526%0.256CS..Hα-helixtrans-63.3-44.5179.2174.60000111L102 L108 L159 G161 R168L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.85Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L108-V164 HydrophobicContact CB-CG2 3.98Å; L108-V164 HydrophobicContact CD1-CG2 4.05Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å; G161-V164 PolarHBondContact O-N 3.27Å; G161-V164 VanDerWaalsContact O-N 3.07Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 3.11Å; V164-R168 VanDerWaalsContact O-N 3.07Å
165E98.3Very high97.3Very high124 Ų12451.5 Ų51.558%0.57925%0.246SC*.Hα-helixtrans-60.8-48.4179.4-71.7172.6177.200112.1G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.41Å; G161-E165 PolarHBondContact O-N 3.03Å; T162-E165 PolarHBondContact O-N 3.12Å; E165-R168 PolarHBondContact O-N 3.39Å; E165-R169 PolarHBondContact O-N 2.96Å; E165-R169 VanDerWaalsContact O-N 3.07Å
166W98.1Very high96.8Very high52 Ų5257.7 Ų57.720%0.19728%0.275CS..Hα-helixtrans-70.4-39.1-179.2-81.696.2000112.5M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.14Å; M4-W166 HydrophobicContact SD-CB 4.46Å; Y58-W166 AromaticContact CD2-CH2 3.52Å; Y58-W166 HydrophobicContact CD2-CH2 3.52Å; Y58-W166 HydrophobicContact CD2-CZ2 4.26Å; Y58-W166 AromaticContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CD2-CZ3 3.82Å; Y58-W166 HydrophobicContact CE2-CE3 4.25Å; Y58-W166 AromaticContact CE2-CH2 3.79Å; Y58-W166 HydrophobicContact CE2-CH2 3.79Å; Y58-W166 HydrophobicContact CE2-CZ2 4.44Å; Y58-W166 AromaticContact CE2-CZ3 3.67Å; Y58-W166 HydrophobicContact CE2-CZ3 3.67Å; T162-W166 VanDerWaalsContact CG2-CD1 3.47Å; T162-W166 WeakPolarHBondContact O-CB 3.24Å; T162-W166 PolarHBondContact O-N 3.33Å; C163-W166 PolarHBondContact O-N 2.89Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.85Å; W166-R169 PolarHBondContact O-N 3.11Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CE3-CD1 4.37Å; W166-Y170 AromaticContact CE3-CE1 3.48Å; W166-Y170 HydrophobicContact CE3-CE1 3.48Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.48Å; W166-Y170 HydrophobicContact CE3-CE2 4.23Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.26Å; W166-Y170 WeakPolarHBondContact O-CD2 3.26Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.36Å
167L98.3Very high96.3Very high0 Ų058.2 Ų58.20%029%0.286CS..Hα-helixtrans-60.5-43.4174.9175.849.8000111.2H2 M4 V27 L102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.05Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact CE-CB 4.33Å; M4-L167 HydrophobicContact SD-CB 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.66Å; V27-L167 HydrophobicContact CG2-CD1 4.3Å; L102-L167 HydrophobicContact CD1-CB 4.28Å; L102-L167 HydrophobicContact CD1-CD2 3.72Å; L102-L167 HydrophobicContact CD1-CG 3.78Å; L102-L167 HydrophobicContact CG-CD2 3.6Å; L102-L167 HydrophobicContact CG-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.47Å; C163-L167 PolarHBondContact O-N 2.92Å; L167-R169 PolarHBondContact O-N 2.87Å; L167-Y170 PolarHBondContact O-N 3.22Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 WeakPolarHBondContact O-CB 3.37Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.14Å
168R97.3Very high95.8Very high124 Ų12456 Ų5647%0.46827%0.265SS..Hα-helixtrans-60.5-43.4174.1-72.2173.5-177.5166.60.1112.4L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 4Å; G106-R168 PolarHBondContact O-NE 3.18Å; G106-R168 VanDerWaalsContact O-NE 3.15Å; G106-R168 PolarHBondContact O-NH2 3.1Å; V164-R168 WeakPolarHBondContact O-CG 3.32Å; V164-R168 PolarHBondContact O-N 3.11Å; V164-R168 VanDerWaalsContact O-N 3.07Å; E165-R168 PolarHBondContact O-N 3.39Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.85Å; R168-L171 PolarHBondContact O-N 3.15Å; R168-E172 PolarHBondContact O-N 3.34Å
169R97.1Very high95Very high111 Ų11157.7 Ų57.742%0.41927%0.274SS..Hα-helixtrans-60.8-46176.7178.3176.217391.1-4.2111.6E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 2.65Å; E54-R169 IonicContact OE1-NE 3.69Å; E54-R169 PolarHBondContact OE1-NE 3.32Å; E54-R169 IonicContact OE1-NH2 3.19Å; E54-R169 PolarHBondContact OE1-NH2 2.97Å; E54-R169 VanDerWaalsContact OE1-NH2 3.14Å; E54-R169 IonicContact OE2-CZ 3.99Å; E54-R169 IonicContact OE2-NE 2.76Å; E54-R169 PolarHBondContact OE2-NE 3.02Å; E54-R169 IonicContact OE2-NH2 3.28Å; E54-R169 PolarHBondContact OE2-NH2 3.17Å; E165-R169 PolarHBondContact O-N 2.96Å; E165-R169 VanDerWaalsContact O-N 3.07Å; W166-R169 PolarHBondContact O-N 3.11Å; L167-R169 PolarHBondContact O-N 2.87Å; R169-E172 PolarHBondContact O-N 2.99Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 2.89Å; R169-N173 PolarHBondContact O-OD1 3.22Å
170Y97Very high93.9Very high1 Ų166.7 Ų66.70%0.00431%0.308CS..Hα-helixtrans-66.8-36.9179.3-62.4-31.3000112.8M4 V27 F32 W50 V51 Y58 W166 L167 E172 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.79Å; M4-Y170 HydrophobicContact SD-CE2 3.65Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.34Å; F32-Y170 HydrophobicContact CE2-CD2 4.42Å; F32-Y170 AromaticContact CE2-CE2 3.73Å; F32-Y170 HydrophobicContact CE2-CE2 3.73Å; F32-Y170 AromaticContact CE2-CZ 3.91Å; F32-Y170 HydrophobicContact CZ-CD2 4.34Å; F32-Y170 AromaticContact CZ-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CE2 3.74Å; W50-Y170 HydrophobicContact CE3-CD1 4.22Å; W50-Y170 HydrophobicContact CE3-CG 4.42Å; W50-Y170 HydrophobicContact CH2-CD2 4.48Å; W50-Y170 HydrophobicContact CH2-CG 4.1Å; W50-Y170 AromaticContact CZ3-CD1 3.58Å; W50-Y170 HydrophobicContact CZ3-CD1 3.58Å; W50-Y170 HydrophobicContact CZ3-CD2 4.24Å; W50-Y170 HydrophobicContact CZ3-CE1 4.33Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; V51-Y170 HydrophobicContact CG2-CE1 4.34Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.49Å; Y58-Y170 PolarHBondContact OH-OH 3.44Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CE3-CD1 4.37Å; W166-Y170 AromaticContact CE3-CE1 3.48Å; W166-Y170 HydrophobicContact CE3-CE1 3.48Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.48Å; W166-Y170 HydrophobicContact CE3-CE2 4.23Å; W166-Y170 AromaticContact CE3-CZ 3.38Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.26Å; W166-Y170 WeakPolarHBondContact O-CD2 3.26Å; W166-Y170 VanDerWaalsContact O-CG 3.25Å; W166-Y170 PolarHBondContact O-N 3.36Å; L167-Y170 PolarHBondContact O-N 3.22Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 2.99Å; Y170-N173 PolarHBondContact O-N 2.92Å; Y170-G174 WeakPolarHBondContact O-CA 3.47Å; Y170-G174 PolarHBondContact O-N 3.42Å
171L96.6Very high91.8Very high13 Ų1370.8 Ų70.87%0.06836%0.357CS..Hα-helixtrans-64.1-36.7174-73.1169.5000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.66Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.39Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.43Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.46Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 WeakPolarHBondContact O-CB 3.37Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.46Å; L167-L171 PolarHBondContact O-N 3.14Å; R168-L171 PolarHBondContact O-N 3.15Å; L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 2.71Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; L171-Q179 PolarHBondContact O-NE2 3.4Å
172E95.6Very high91.4Very high122 Ų12273.2 Ų73.257%0.5736%0.363SS*.Hα-helixtrans-71.1-48.1174.6-171.759.6-153.500111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.34Å; R169-E172 PolarHBondContact O-N 2.99Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 2.99Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 3.26Å; E172-K175 WeakPolarHBondContact O-CB 3.43Å; E172-K175 PolarHBondContact O-N 2.9Å
173N94.9Very high91.1Very high42 Ų4274.1 Ų74.123%0.22537%0.365CS..Hα-helixtrans-59.3-40.5178-65.4-5.3000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.29Å; Q53-N173 PolarHBondContact NE2-ND2 3.17Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.11Å; Q53-N173 PolarHBondContact NE2-OD1 2.72Å; E54-N173 PolarHBondContact OE1-ND2 3.08Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 PolarHBondContact O-N 2.89Å; R169-N173 PolarHBondContact O-OD1 3.22Å; Y170-N173 PolarHBondContact O-N 2.92Å
174G94Very high90.7Very high2 Ų278.2 Ų78.22%0.02139%0.385CS..THydrogen-bonded Turntrans-99.313.3-175.800000114.2Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.47Å; Y170-G174 PolarHBondContact O-N 3.42Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 3.26Å; G174-E176 PolarHBondContact O-N 3.23Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 PolarHBondContact O-N 3.04Å; G174-T177 PolarHBondContact O-OG1 3.01Å; G174-L178 PolarHBondContact O-N 3.32Å
175K92.4Very high90.2Very high107 Ų10782.3 Ų82.347%0.46540%0.404SS..Hα-helixtrans-49.7-41.9-170.8-176.5174.4-175.5175.40113.7L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.46Å; L171-K175 WeakPolarHBondContact O-CB 3.49Å; L171-K175 PolarHBondContact O-N 2.71Å; E172-K175 WeakPolarHBondContact O-CB 3.43Å; E172-K175 PolarHBondContact O-N 2.9Å; K175-T177 PolarHBondContact O-N 3.48Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.05Å
176E88.6Confident89.7Confident156 Ų15679.7 Ų79.773%0.72939%0.393SS*.Hα-helixtrans-65.2-17.9179.3-65.6-170.9173.300114G174 R180G174-E176 PolarHBondContact O-N 3.23Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.29Å; E176-R180 VanDerWaalsContact O-CG 3.29Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 2.82Å; E176-R180 PolarHBondContact O-NH2 3.41Å
177T87.4Confident89.1Confident80 Ų8081.5 Ų81.549%0.49141%0.406SS..Hα-helixtrans-114.8-41.6-177.455.10000112.7G174 K175G174-T177 PolarHBondContact O-N 3.04Å; G174-T177 PolarHBondContact O-OG1 3.01Å; K175-T177 PolarHBondContact O-N 3.48Å
178L86.9Confident88.5Confident17 Ų1787.4 Ų87.49%0.08944%0.435CS..Hα-helixtrans-84.2-19.8-173.9-62.5173000113.5V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.4Å; V27-L178 HydrophobicContact CG1-CD1 3.84Å; V27-L178 HydrophobicContact CG1-CD2 4.31Å; T30-L178 HydrophobicContact CG2-CD2 4.25Å; W50-L178 HydrophobicContact CD2-CD1 4.45Å; W50-L178 HydrophobicContact CZ2-CD1 3.96Å; W50-L178 HydrophobicContact CZ2-CD2 4.38Å; L171-L178 HydrophobicContact CD2-CB 4.25Å; L171-L178 HydrophobicContact CD2-CD1 4.31Å; G174-L178 PolarHBondContact O-N 3.32Å
179Q83.1Confident87.8Confident85 Ų8584.5 Ų84.540%0.39743%0.433SS..THydrogen-bonded Turntrans-115.721.9-177.8-58.8-178.412.500112.7L171 K175 A181L171-Q179 PolarHBondContact O-NE2 3.4Å; K175-Q179 WeakPolarHBondContact O-CB 3.32Å; K175-Q179 PolarHBondContact O-N 3.05Å; Q179-A181 PolarHBondContact O-N 2.97Å
180R74.8Confident87Confident189 Ų18982.3 Ų82.371%0.71343%0.434SS*.  trans-71.6119.1168.9-70.1-169.5-179.2179.57.6108.6E176E176-R180 WeakPolarHBondContact O-CD 3.29Å; E176-R180 VanDerWaalsContact O-CG 3.29Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 2.82Å; E176-R180 PolarHBondContact O-NH2 3.41Å
181A53.1Low86.1Confident174 Ų17489.7 Ų89.7100%1.43847%0.473SS*.  trans-69.30170.600000111.4Q179Q179-A181 PolarHBondContact O-N 2.97Å

Retrieved 181 of 181 residues in 1025.7 ms (Link to these results)

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