A0A060AF62_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060AF62, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S93.5Very high97.9Very high106 Ų10637.3 Ų37.374%0.74120%0.202SC*.  0152.10440000107.3V102S1-V102 CarbonylContact C-O 3.58Å; S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.21Å
2H97.1Very high97.8Very high35 Ų3536.3 Ų36.316%0.16220%0.2CC..EExtended strand (participates in β ladder)trans-136164.8178.2-63.8-79.3000110.5D28 D101 V102 W106 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 3.78Å; H2-D28 IonicContact CG-OD2 2.75Å; H2-D28 IonicContact ND1-OD1 2.97Å; H2-D28 IonicContact ND1-OD2 3.72Å; H2-D28 PolarHBondContact ND1-OD2 3.05Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; H2-V102 HydrophobicContact CB-CG2 3.91Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.02Å; H2-W106 AromaticContact CD2-CH2 3.77Å; H2-W106 AromaticContact CD2-CZ3 3.85Å; H2-W106 AromaticContact NE2-CH2 3.99Å; H2-L167 HydrophobicContact CB-CD1 4.43Å; H2-L171 HydrophobicContact CB-CD1 3.4Å; H2-L171 VanDerWaalsContact CB-CD1 3.4Å; H2-L171 HydrophobicContact CB-CD2 4.29Å; H2-L171 HydrophobicContact CB-CG 4.47Å; H2-L171 VanDerWaalsContact CG-CD1 3.47Å
3S98.1Very high97.6Very high14 Ų1437.6 Ų37.610%0.09820%0.2CC..EExtended strand (participates in β ladder)trans-145.3152-176.860.80000112.8R5 V27 D28 C100 D101 L167S3-R5 PolarHBondContact OG-NH1 2.81Å; S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.41Å; S3-D28 PolarHBondContact OG-OD1 3.27Å; S3-C100 WeakPolarHBondContact CA-O 3.43Å; S3-D101 WeakPolarHBondContact CB-OD1 3.48Å; S3-L167 WeakPolarHBondContact O-CD1 3.39Å
4M98.6Very high96.9Very high1 Ų139.4 Ų39.41%0.00522%0.215CC..EExtended strand (participates in β ladder)trans-125.4126169.5-169.3169.458.400108.8Y6 Y26 V27 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.07Å; M4-Y6 HydrophobicContact CG-CD2 4.41Å; M4-Y6 HydrophobicContact CG-CE2 3.92Å; M4-Y6 HydrophobicContact SD-CE2 3.8Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.22Å; M4-V27 HydrophobicContact CG-CG2 4.47Å; M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; M4-C100 PolarHBondContact N-O 3.27Å; M4-C100 PolarHBondContact O-N 2.79Å; M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-SG 3.49Å; M4-W166 HydrophobicContact CE-CB 4.04Å; M4-W166 HydrophobicContact SD-CB 4.32Å; M4-L167 HydrophobicContact CB-CB 4.16Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.22Å; M4-L167 HydrophobicContact CB-CG 4.35Å; M4-Y170 HydrophobicContact SD-CD2 3.69Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å
5R98.6Very high96.1Very high60 Ų6042.7 Ų42.723%0.22626%0.262CS..EExtended strand (participates in β ladder)trans-131.9130.1179.1-67.6-177.6176.773.515.5111S3 F7 G25 Y26 D101S3-R5 PolarHBondContact OG-NH1 2.81Å; R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.29Å; R5-Y26 PolarHBondContact N-O 3.38Å; R5-Y26 PolarHBondContact O-N 2.96Å; R5-D101 IonicContact CZ-OD1 3.08Å; R5-D101 IonicContact NH1-OD1 2.78Å; R5-D101 IonicContact NH2-OD1 3.43Å; R5-D101 PolarHBondContact NH2-OD1 3.26Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å
6Y98.7Very high95.6Very high16 Ų1650.6 Ų50.66%0.06329%0.285CS..EExtended strand (participates in β ladder)trans-109.5136.4168.2-68.8-92000109.9M4 F8 V24 F32 V33 M97 C98M4-Y6 HydrophobicContact CE-CE2 4.07Å; M4-Y6 HydrophobicContact CG-CD2 4.41Å; M4-Y6 HydrophobicContact CG-CE2 3.92Å; M4-Y6 HydrophobicContact SD-CE2 3.8Å; Y6-F8 HydrophobicContact CG-CZ 4.36Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.07Å; Y6-F32 AromaticContact CZ-CZ 3.74Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; Y6-V33 HydrophobicContact CE1-CG2 3.9Å; Y6-M97 WeakPolarHBondContact O-CA 3.33Å; Y6-C98 PolarHBondContact N-O 3.29Å; Y6-C98 PolarHBondContact O-N 2.84Å
7F98.8Very high94.7Very high81 Ų8157.9 Ų57.936%0.35532%0.317SS..EExtended strand (participates in β ladder)trans-120.1127.4174.2-57.2-96.5000108.8R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.48Å; R5-F7 HydrophobicContact CB-CE2 3.68Å; R5-F7 HydrophobicContact CB-CZ 4.09Å; F7-A23 CarbonylContact O-C 3.54Å; F7-A23 WeakPolarHBondContact O-CA 3.13Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.36Å; F7-V24 PolarHBondContact O-N 2.91Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.46Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.95Å
8F98.8Very high94.6Very high14 Ų1458.9 Ų58.96%0.06132%0.318CS..EExtended strand (participates in β ladder)trans-115.8136.9176.4-51.6-87.6000107.9Y6 F21 I22 A23 H69 Q95 R96Y6-F8 HydrophobicContact CG-CZ 4.36Å; F8-F21 HydrophobicContact CB-CE2 4Å; F8-F21 HydrophobicContact CB-CZ 4Å; F8-F21 HydrophobicContact CD1-CE1 4.34Å; F8-F21 HydrophobicContact CD1-CE2 4.49Å; F8-F21 AromaticContact CD1-CZ 3.64Å; F8-F21 HydrophobicContact CD1-CZ 3.64Å; F8-F21 HydrophobicContact CG-CZ 4.24Å; F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.37Å; F8-A23 HydrophobicContact CD1-CB 3.49Å; F8-A23 VanDerWaalsContact CD1-CB 3.49Å; F8-A23 HydrophobicContact CE1-CB 3.75Å; F8-H69 AromaticContact CE1-CD2 3.93Å; F8-Q95 CarbonylContact O-C 3.58Å; F8-Q95 VanDerWaalsContact O-CA 3.27Å; F8-Q95 WeakPolarHBondContact O-CA 3.35Å; F8-R96 HydrophobicContact CB-CB 4.28Å; F8-R96 HydrophobicContact CD2-CB 4.19Å; F8-R96 HydrophobicContact CD2-CG 4.23Å; F8-R96 PolarHBondContact N-O 3.39Å; F8-R96 PolarHBondContact O-N 2.67Å
9T98.7Very high94.6Very high37 Ų3756.4 Ų56.423%0.22731%0.305CS..EExtended strand (participates in β ladder)trans-136.9125177.7-62.40000108.5V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 4.07Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.19Å; T9-T93 HydrophobicContact CG2-CG2 3.96Å; T9-V94 WeakPolarHBondContact CA-O 3.18Å; T9-Q95 HydrophobicContact CG2-CG 4.04Å
10S98.5Very high94.8Very high0 Ų058.3 Ų58.30%031%0.308CS..EExtended strand (participates in β ladder)trans-120.4124.3175.2-164.30000109.3R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.45Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; S10-L77 VanDerWaalsContact OG-CD1 3.28Å; S10-L77 WeakPolarHBondContact OG-CD1 3.45Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 3.3Å; S10-V94 PolarHBondContact N-O 3.1Å; S10-V94 PolarHBondContact O-N 3.33Å
11V98.1Very high95Very high46 Ų4655.5 Ų55.528%0.27929%0.293SS..EExtended strand (participates in β ladder)trans-116.5117-179.8-174.40000108.6T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.07Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; V11-R20 PolarHBondContact N-O 2.75Å; V11-R20 PolarHBondContact O-N 3.32Å; V11-H92 CarbonylContact C-O 3.54Å; V11-H92 WeakPolarHBondContact CA-O 3.41Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å
12S96.7Very high95.2Very high26 Ų2652.2 Ų52.218%0.18227%0.267CS..  trans-67.7143.7172.871.30000110.4S91 H92S12-S91 PolarHBondContact O-OG 3.05Å; S12-H92 PolarHBondContact N-O 3.06Å; S12-H92 PolarHBondContact OG-N 2.95Å; S12-H92 PolarHBondContact OG-O 3.04Å
13R94.2Very high95.3Very high53 Ų5350.6 Ų50.620%0.226%0.26CS..  trans-122.894.5-175.1-66.6-174.9-77.8-162.4-11.9108.2G15 R16 E18 P19 D38R13-G15 PolarHBondContact O-N 3.2Å; R13-R16 HydrophobicContact CB-CB 3.92Å; R13-R16 HydrophobicContact CB-CG 4.29Å; R13-R16 PolarHBondContact O-N 3.22Å; R13-R16 VanDerWaalsContact O-O 3.1Å; R13-E18 PolarHBondContact NE-O 3.24Å; R13-E18 PolarHBondContact NH2-O 3.11Å; R13-P19 VanDerWaalsContact NH2-C 3.32Å; R13-P19 PolarHBondContact NH2-O 2.75Å; R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 VanDerWaalsContact NH1-CG 3.28Å; R13-D38 IonicContact NH1-OD1 2.61Å; R13-D38 PolarHBondContact NH1-OD1 2.98Å; R13-D38 IonicContact NH1-OD2 2.64Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD1 2.72Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å
14P88.2Confident95.3Very high63 Ų6351 Ų5141%0.40926%0.261SS..THydrogen-bonded Turntrans-50.4130.7176.8-27.935.5000110.9R16 A89 G90P14-R16 VanDerWaalsContact C-N 3.33Å; P14-A89 VanDerWaalsContact CG-O 3.25Å; P14-A89 WeakPolarHBondContact CG-O 3.32Å; P14-G90 WeakPolarHBondContact CG-O 3.39Å
15G85.4Confident95.3Very high89 Ų8950.9 Ų50.992%0.91826%0.261SS*.THydrogen-bonded Turntrans81.53.5-174.700000115.4R13R13-G15 PolarHBondContact O-N 3.2Å
16R87.3Confident95.3Very high169 Ų16951.4 Ų51.464%0.63826%0.263SS*.  trans-122.5144.2166.4-63.5-172.3175.3-161.7-2.6110.1R13 P14R13-R16 HydrophobicContact CB-CB 3.92Å; R13-R16 HydrophobicContact CB-CG 4.29Å; R13-R16 PolarHBondContact O-N 3.22Å; R13-R16 VanDerWaalsContact O-O 3.1Å; P14-R16 VanDerWaalsContact C-N 3.33Å
17E80.9Confident95.3Very high175 Ų17550.6 Ų50.682%0.81826%0.26SS*.SBendtrans-67.9-40.1-179.6-172.1173.1-168.600112
18E92.1Very high95.2Very high75 Ų7548.4 Ų48.435%0.3525%0.252SS..SBendtrans-107130.7-173.9-70.6-65.1150.500112.9R13 R74R13-E18 PolarHBondContact NE-O 3.24Å; R13-E18 PolarHBondContact NH2-O 3.11Å; E18-R74 IonicContact OE1-NE 3.7Å; E18-R74 WeakPolarHBondContact OE2-CD 2.97Å
19P96.2Very high95Very high11 Ų1155.1 Ų55.17%0.07129%0.289CS..  trans-63.5161.9171.129.4-34.6000110.9V11 R13 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.43Å; V11-P19 WeakPolarHBondContact O-CB 3.48Å; R13-P19 VanDerWaalsContact NH2-C 3.32Å; R13-P19 PolarHBondContact NH2-O 2.75Å; P19-R74 HydrophobicContact CG-CB 4.12Å; P19-R74 HydrophobicContact CG-CG 4.04Å; P19-L77 HydrophobicContact CB-CD1 3.62Å; P19-L77 HydrophobicContact CG-CD1 3.98Å
20R97.7Very high95Very high94 Ų9456.2 Ų56.236%0.35530%0.295SS..EExtended strand (participates in β ladder)trans-86126.4167-174.7176.8178.2-172.6-0.6108.3S10 V11 D36 D38S10-R20 CarbonylContact C-O 3.45Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.39Å; V11-R20 PolarHBondContact N-O 2.75Å; V11-R20 PolarHBondContact O-N 3.32Å; R20-D36 IonicContact CZ-OD1 3.78Å; R20-D36 IonicContact CZ-OD2 3.89Å; R20-D36 IonicContact NE-OD1 3.7Å; R20-D36 PolarHBondContact NE-OD1 2.96Å; R20-D36 IonicContact NE-OD2 3.26Å; R20-D36 IonicContact NH2-OD1 2.77Å; R20-D36 IonicContact NH2-OD2 3.71Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 IonicContact NE-OD2 3.7Å
21F98.5Very high94.9Very high0 Ų058.7 Ų58.70%031%0.307CS..EExtended strand (participates in β ladder)trans-115.9128.5178.2-175.4-104.3000111.1F8 T9 A23 F35 S37 V66 H69 S70 H73F8-F21 HydrophobicContact CB-CE2 4Å; F8-F21 HydrophobicContact CB-CZ 4Å; F8-F21 HydrophobicContact CD1-CE1 4.34Å; F8-F21 HydrophobicContact CD1-CE2 4.49Å; F8-F21 AromaticContact CD1-CZ 3.64Å; F8-F21 HydrophobicContact CD1-CZ 3.64Å; F8-F21 HydrophobicContact CG-CZ 4.24Å; T9-F21 CarbonylContact O-C 3.56Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; F21-A23 HydrophobicContact CE1-CB 4.2Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 4.33Å; F21-S37 PolarHBondContact N-OG 2.84Å; F21-S37 PolarHBondContact O-N 3.01Å; F21-S37 PolarHBondContact O-OG 3.37Å; F21-V66 HydrophobicContact CE1-CG2 3.76Å; F21-H69 HydrophobicContact CZ-CB 3.99Å; F21-S70 WeakPolarHBondContact CB-OG 3.35Å; F21-S70 VanDerWaalsContact CD1-CB 3.49Å; F21-S70 WeakPolarHBondContact CG-OG 3.28Å; F21-H73 HydrophobicContact CD2-CB 4.16Å; F21-H73 HydrophobicContact CE2-CB 4Å; F21-H73 AromaticContact CE2-CE1 3.83Å; F21-H73 AromaticContact CE2-CG 3.6Å; F21-H73 AromaticContact CE2-ND1 3.46Å; F21-H73 WeakPolarHBondContact CE2-ND1 3.36Å
22I98.6Very high94.9Very high37 Ų3756.5 Ų56.519%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-124.8135.3176-62.4170.5000108F8 T9 V24 F35F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.37Å; T9-I22 PolarHBondContact N-O 2.84Å; T9-I22 PolarHBondContact O-N 3.19Å; I22-V24 HydrophobicContact CG2-CG1 4.21Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å
23A98.8Very high95Very high1 Ų155.3 Ų55.31%0.00829%0.285CS..EExtended strand (participates in β ladder)trans-124.5138.7167.800000109.8F7 F8 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.54Å; F7-A23 WeakPolarHBondContact O-CA 3.13Å; F8-A23 HydrophobicContact CD1-CB 3.49Å; F8-A23 VanDerWaalsContact CD1-CB 3.49Å; F8-A23 HydrophobicContact CE1-CB 3.75Å; F21-A23 HydrophobicContact CE1-CB 4.2Å; A23-R34 CarbonylContact O-C 3.56Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; A23-F35 HydrophobicContact CB-CB 4.13Å; A23-F35 PolarHBondContact N-O 3.48Å; A23-F35 PolarHBondContact O-N 2.97Å; A23-V66 HydrophobicContact CB-CG2 3.48Å; A23-V66 VanDerWaalsContact CB-CG2 3.48Å
24V98.8Very high95.2Very high22 Ų2255.7 Ų55.713%0.13329%0.287CS..EExtended strand (participates in β ladder)trans-135142.1173.7-63.90000109.7Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 VanDerWaalsContact CA-O 3.31Å; Y6-V24 WeakPolarHBondContact CA-O 3.36Å; F7-V24 HydrophobicContact CB-CG2 3.81Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 HydrophobicContact CG-CG2 4.48Å; F7-V24 PolarHBondContact N-O 3.36Å; F7-V24 PolarHBondContact O-N 2.91Å; I22-V24 HydrophobicContact CG2-CG1 4.21Å; V24-Y26 HydrophobicContact CB-CE2 4.15Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.13Å
25G98.7Very high95.7Very high0 Ų052.9 Ų52.90%027%0.268CS..EExtended strand (participates in β ladder)trans-120.9139177.300000110.9R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.29Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; G25-F32 WeakPolarHBondContact O-CD1 3.01Å; G25-F32 PolarHBondContact O-N 2.92Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 PolarHBondContact O-N 3.37Å
26Y98.7Very high96.4Very high70 Ų7049.7 Ų49.728%0.27523%0.23SC..EExtended strand (participates in β ladder)trans-124138.5177.6-71.7-99.9000110.2M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.22Å; R5-Y26 PolarHBondContact N-O 3.38Å; R5-Y26 PolarHBondContact O-N 2.96Å; F7-Y26 HydrophobicContact CD2-CD2 4.08Å; F7-Y26 HydrophobicContact CD2-CE2 4.38Å; F7-Y26 HydrophobicContact CE2-CD2 4.08Å; V24-Y26 HydrophobicContact CB-CE2 4.15Å; V24-Y26 HydrophobicContact CG2-CD2 4.46Å; V24-Y26 HydrophobicContact CG2-CE2 3.83Å; Y26-T30 WeakPolarHBondContact CA-O 3.45Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.2Å; Y26-Q31 HydrophobicContact CE2-CB 4.35Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å
27V98.3Very high96.9Very high0 Ų042.3 Ų42.30%021%0.205CC..EExtended strand (participates in β ladder)trans-109.3120.1159.2174.10000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 WeakPolarHBondContact O-CA 3.41Å; M4-V27 HydrophobicContact CG-CG2 4.47Å; V27-D29 PolarHBondContact O-N 3Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 PolarHBondContact O-N 3.22Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.87Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.46Å; V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; V27-L171 HydrophobicContact CG1-CD2 3.81Å; V27-L171 HydrophobicContact CG1-CG 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å
28D96.3Very high97.6Very high35 Ų3537.8 Ų37.819%0.18719%0.186CC..THydrogen-bonded Turntrans48.7-123.7-163.3-58.6-36000110.1H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.35Å; H2-D28 IonicContact CE1-OD2 3.78Å; H2-D28 IonicContact CG-OD2 2.75Å; H2-D28 IonicContact ND1-OD1 2.97Å; H2-D28 IonicContact ND1-OD2 3.72Å; H2-D28 PolarHBondContact ND1-OD2 3.05Å; S3-D28 PolarHBondContact N-OD1 2.92Å; S3-D28 PolarHBondContact O-N 3.41Å; S3-D28 PolarHBondContact OG-OD1 3.27Å
29D94.9Very high97.8Very high155 Ų15535.7 Ų35.783%0.82918%0.182SC*.THydrogen-bonded Turntrans-96.27179.2-60.1-52.3000113.2V27V27-D29 PolarHBondContact O-N 3Å
30T97.1Very high97.8Very high59 Ų5940.7 Ų40.736%0.36222%0.223SC..EExtended strand (participates in β ladder)trans-100.7116.9-177.5-58.20000111.3Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.45Å; V27-T30 PolarHBondContact N-O 3.46Å; V27-T30 PolarHBondContact O-N 3.22Å; T30-F32 PolarHBondContact O-N 2.7Å; T30-A48 HydrophobicContact CG2-CB 4.47Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å
31Q98.1Very high97.6Very high52 Ų5238.7 Ų38.724%0.24322%0.224CC..EExtended strand (participates in β ladder)trans-67.7125.4172.5-167.5-178.2-4.600110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.32Å; G25-Q31 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CG 3.44Å; Y26-Q31 HydrophobicContact CD1-CB 3.96Å; Y26-Q31 VanDerWaalsContact CD1-N 3.33Å; Y26-Q31 HydrophobicContact CE1-CB 3.51Å; Y26-Q31 HydrophobicContact CE1-CG 4.2Å; Y26-Q31 HydrophobicContact CE2-CB 4.35Å; Y26-Q31 HydrophobicContact CE2-CG 4.13Å; Q31-V33 PolarHBondContact NE2-O 2.77Å; Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.59Å
32F98.3Very high97.5Very high0 Ų043.1 Ų43.10%025%0.245CC..EExtended strand (participates in β ladder)trans-116.6-22.3-178.477.2-80.1000113.9Y6 G25 V27 T30 R47 A48 W50 I51 Y170Y6-F32 HydrophobicContact CE1-CZ 4.07Å; Y6-F32 AromaticContact CZ-CZ 3.74Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.35Å; G25-F32 WeakPolarHBondContact O-CD1 3.01Å; G25-F32 PolarHBondContact O-N 2.92Å; V27-F32 HydrophobicContact CG2-CD1 3.86Å; V27-F32 HydrophobicContact CG2-CE1 3.87Å; V27-F32 HydrophobicContact CG2-CG 4.43Å; V27-F32 HydrophobicContact CG2-CZ 4.46Å; T30-F32 PolarHBondContact O-N 2.7Å; F32-R47 PolarHBondContact O-N 3.29Å; F32-A48 HydrophobicContact CB-CB 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.16Å; F32-W50 HydrophobicContact CD1-CH2 4.27Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.15Å; F32-W50 AromaticContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.36Å; F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 4.03Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; F32-Y170 AromaticContact CE2-CD2 3.97Å; F32-Y170 HydrophobicContact CE2-CD2 3.97Å; F32-Y170 HydrophobicContact CE2-CE1 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.75Å; F32-Y170 AromaticContact CZ-CD2 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 3.96Å; F32-Y170 AromaticContact CZ-CE2 3.55Å; F32-Y170 HydrophobicContact CZ-CE2 3.55Å
33V98.5Very high97.5Very high1 Ų147.3 Ų47.31%0.00626%0.258CS..EExtended strand (participates in β ladder)trans-140.1153.9176.6-71.90000113Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.9Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 PolarHBondContact O-N 3.37Å; Q31-V33 PolarHBondContact NE2-O 2.77Å; V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.75Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.48Å; V33-M44 HydrophobicContact CG2-SD 4.15Å; V33-E45 WeakPolarHBondContact CA-O 3.39Å; V33-I51 HydrophobicContact CG1-CG1 4.44Å; V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å
34R98.6Very high97.4Very high61 Ų6147.9 Ų47.923%0.2326%0.261CS..EExtended strand (participates in β ladder)trans-145.7142.8172.6-178.4172.817388.46111.7A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.56Å; A23-R34 WeakPolarHBondContact O-CA 3.33Å; V24-R34 HydrophobicContact CG1-CB 4.46Å; V24-R34 HydrophobicContact CG1-CG 4.13Å; R34-D36 IonicContact CZ-OD2 3.62Å; R34-D36 IonicContact NH2-OD2 3.98Å; R34-D36 PolarHBondContact NH2-OD2 2.97Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; R34-E45 PolarHBondContact N-O 2.82Å; R34-E45 PolarHBondContact O-N 2.78Å; R34-R47 HydrophobicContact CB-CG 3.82Å
35F98.8Very high97.4Very high5 Ų549.5 Ų49.52%0.02227%0.267CS..EExtended strand (participates in β ladder)trans-126142.2164.1177.2-88.7000109.5F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CD1-CE1 3.86Å; F21-F35 HydrophobicContact CE1-CD1 4.33Å; I22-F35 WeakPolarHBondContact CA-O 3.37Å; A23-F35 HydrophobicContact CB-CB 4.13Å; A23-F35 PolarHBondContact N-O 3.48Å; A23-F35 PolarHBondContact O-N 2.97Å; F35-Q42 HydrophobicContact CE2-CB 4.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.31Å; F35-M44 HydrophobicContact CB-CE 4.35Å; F35-M44 HydrophobicContact CB-SD 4.01Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.7Å; F35-V66 HydrophobicContact CD1-CG1 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.89Å; F35-V66 HydrophobicContact CD2-CB 4.5Å; F35-V66 HydrophobicContact CD2-CG1 3.37Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.78Å; F35-V66 HydrophobicContact CG-CB 4.38Å; F35-V66 HydrophobicContact CG-CG1 3.68Å; F35-V66 HydrophobicContact CG-CG2 3.7Å; F35-V66 HydrophobicContact CZ-CG1 4.43Å; F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.28Å
36D98.4Very high97.4Very high21 Ų2151.5 Ų51.511%0.11228%0.28CS..EExtended strand (participates in β ladder)trans-137122.7171.4-161.7-34.5000109R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.78Å; R20-D36 IonicContact CZ-OD2 3.89Å; R20-D36 IonicContact NE-OD1 3.7Å; R20-D36 PolarHBondContact NE-OD1 2.96Å; R20-D36 IonicContact NE-OD2 3.26Å; R20-D36 IonicContact NH2-OD1 2.77Å; R20-D36 IonicContact NH2-OD2 3.71Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R34-D36 IonicContact CZ-OD2 3.62Å; R34-D36 IonicContact NH2-OD2 3.98Å; R34-D36 PolarHBondContact NH2-OD2 2.97Å; D36-D38 PolarHBondContact O-N 3.08Å; D36-D38 PolarHBondContact OD1-N 2.73Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.17Å; D36-A39 PolarHBondContact O-N 3.12Å; D36-A39 VanDerWaalsContact O-N 3.11Å
37S97.6Very high97.3Very high15 Ų1553.1 Ų53.111%0.10529%0.286CS..THydrogen-bonded Turntrans-64.5-23.5-178.965.20000113F21 Q42F21-S37 PolarHBondContact N-OG 2.84Å; F21-S37 PolarHBondContact O-N 3.01Å; F21-S37 PolarHBondContact O-OG 3.37Å; S37-Q42 PolarHBondContact O-NE2 2.93Å
38D96.6Very high97.2Very high80 Ų8053.4 Ų53.443%0.42829%0.288SS..THydrogen-bonded Turntrans-88.2-6.2179.3-71.51.4000112.1R13 R20 D36R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 VanDerWaalsContact NH1-CG 3.28Å; R13-D38 IonicContact NH1-OD1 2.61Å; R13-D38 PolarHBondContact NH1-OD1 2.98Å; R13-D38 IonicContact NH1-OD2 2.64Å; R13-D38 PolarHBondContact NH1-OD2 3.03Å; R13-D38 IonicContact NH2-OD1 2.72Å; R13-D38 PolarHBondContact NH2-OD1 3.34Å; R20-D38 WeakPolarHBondContact CD-OD2 3.34Å; R20-D38 IonicContact NE-OD2 3.7Å; D36-D38 PolarHBondContact O-N 3.08Å; D36-D38 PolarHBondContact OD1-N 2.73Å
39A96.8Very high97.2Very high31 Ų3156.8 Ų56.826%0.25631%0.312SS..SBendtrans-72.6143.9174.700000111.1D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.17Å; D36-A39 PolarHBondContact O-N 3.12Å; D36-A39 VanDerWaalsContact O-N 3.11Å; A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.43Å; A39-Q42 WeakPolarHBondContact O-CG 3.39Å; A39-Q42 PolarHBondContact O-N 3.28Å
40A95.9Very high97.2Very high115 Ų11550.3 Ų50.395%0.9528%0.276SS*.SBendtrans-62-32179.900000113.3
41S94Very high97.2Very high53 Ų5347.5 Ų47.537%0.37126%0.259SS..SBendtrans-68.8-38.5177.961.40000111.7A39 R43 E45A39-S41 VanDerWaalsContact C-N 3.26Å; A39-S41 PolarHBondContact O-N 3.43Å; S41-R43 WeakPolarHBondContact O-CG 3.43Å; S41-R43 PolarHBondContact O-N 2.82Å; S41-E45 PolarHBondContact OG-OE1 3.05Å
42Q95.7Very high97.1Very high93 Ų9350.9 Ų50.944%0.43527%0.274SS..  trans42.245.3-167.3-58.7-170.5-37.900112.2F35 S37 A39 K67F35-Q42 HydrophobicContact CE2-CB 4.48Å; F35-Q42 WeakPolarHBondContact CE2-O 3.47Å; S37-Q42 PolarHBondContact O-NE2 2.93Å; A39-Q42 WeakPolarHBondContact O-CG 3.39Å; A39-Q42 PolarHBondContact O-N 3.28Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.78Å
43R97.9Very high96.9Very high125 Ų12556.8 Ų56.847%0.47230%0.302SS..SBendtrans-121.1159.6175.5-65.9-176.2100.8137.4-2.8110.8F35 S41 D60 T63F35-R43 WeakPolarHBondContact CD2-O 3.31Å; S41-R43 WeakPolarHBondContact O-CG 3.43Å; S41-R43 PolarHBondContact O-N 2.82Å; R43-D60 IonicContact CZ-OD1 3.11Å; R43-D60 IonicContact NH2-OD1 2.67Å; R43-D60 PolarHBondContact NH2-OD1 2.8Å; R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.21Å
44M98.4Very high96.8Very high12 Ų1257.4 Ų57.46%0.05931%0.305CS..  trans-68.9128.2165.3-17166.279.800108.1V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.75Å; V33-M44 HydrophobicContact CG1-CG 4.17Å; V33-M44 HydrophobicContact CG1-SD 4.48Å; V33-M44 HydrophobicContact CG2-SD 4.15Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; F35-M44 HydrophobicContact CB-CE 4.35Å; F35-M44 HydrophobicContact CB-SD 4.01Å; M44-W59 HydrophobicContact CB-CE3 4.33Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; M44-E62 HydrophobicContact CB-CB 4.08Å; M44-E62 HydrophobicContact CE-CB 4.49Å; M44-E62 HydrophobicContact CG-CB 4.08Å; M44-T63 PolarHBondContact N-OG1 3.01Å; M44-V66 HydrophobicContact CE-CB 3.78Å; M44-V66 HydrophobicContact CE-CG1 4.06Å; M44-V66 HydrophobicContact CE-CG2 3.91Å
45E98.1Very high96.7Very high57 Ų5756.1 Ų56.127%0.26631%0.311SS..EExtended strand (participates in β ladder)trans-117.7142.8-175.7-63.3177.217300111.1V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.39Å; R34-E45 PolarHBondContact N-O 2.82Å; R34-E45 PolarHBondContact O-N 2.78Å; S41-E45 PolarHBondContact OG-OE1 3.05Å; E45-R47 IonicContact OE2-CZ 2.92Å; E45-R47 IonicContact OE2-NH1 2.7Å; E45-R47 PolarHBondContact OE2-NH1 2.92Å; E45-R47 VanDerWaalsContact OE2-NH1 3.08Å; E45-R47 IonicContact OE2-NH2 3.37Å; E45-R47 PolarHBondContact OE2-NH2 2.89Å
46P98Very high96.6Very high42 Ų4260.8 Ų60.827%0.27334%0.342SS..EExtended strand (participates in β ladder)trans-66.4148.1174.429.5-35.5000111.1I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.6Å; P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å
47R97.9Very high96.6Very high104 Ų10467.9 Ų67.939%0.39237%0.374SS..  trans-129.91.8173.8-64.8-63.8-178.8-972.1113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.19Å; Q31-R47 HydrophobicContact CG-CG 4.42Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.29Å; R34-R47 HydrophobicContact CB-CG 3.82Å; E45-R47 IonicContact OE2-CZ 2.92Å; E45-R47 IonicContact OE2-NH1 2.7Å; E45-R47 PolarHBondContact OE2-NH1 2.92Å; E45-R47 VanDerWaalsContact OE2-NH1 3.08Å; E45-R47 IonicContact OE2-NH2 3.37Å; E45-R47 PolarHBondContact OE2-NH2 2.89Å
48A96.1Very high96.6Very high6 Ų668 Ų685%0.0537%0.372CS..SBendtrans-140.2143.9172.300000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.47Å; F32-A48 HydrophobicContact CB-CB 4.32Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.28Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.14Å; A48-W50 VanDerWaalsContact CB-NE1 3.34Å; A48-W50 PolarHBondContact O-N 2.89Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 2.79Å
49P95.8Very high96.7Very high106 Ų10665.9 Ų65.969%0.68836%0.358SS*.G310 helixtrans-58.5-36.2-176.4-2735.2000114I51 E52P49-I51 PolarHBondContact O-N 3.47Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 3.07Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W95.3Very high96.7Very high19 Ų1967.4 Ų67.47%0.07236%0.362CS..G310 helixtrans-69.1-17-176.656.3-104.3000114.2V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.32Å; V27-W50 HydrophobicContact CB-CZ2 4.43Å; V27-W50 HydrophobicContact CG2-CH2 3.94Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.29Å; F32-W50 HydrophobicContact CB-CZ3 4.16Å; F32-W50 HydrophobicContact CD1-CH2 4.27Å; F32-W50 AromaticContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CH2 3.74Å; F32-W50 HydrophobicContact CD2-CZ3 4.15Å; F32-W50 AromaticContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CH2 3.51Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.36Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.28Å; A48-W50 HydrophobicContact CB-CG 4.35Å; A48-W50 HydrophobicContact CB-CZ2 4.14Å; A48-W50 VanDerWaalsContact CB-NE1 3.34Å; A48-W50 PolarHBondContact O-N 2.89Å; W50-Q53 WeakPolarHBondContact O-CG 3.25Å; W50-Y170 HydrophobicContact CH2-CG 4.39Å; W50-Y170 HydrophobicContact CZ3-CD1 4.09Å; W50-Y170 AromaticContact CZ3-CG 4Å; W50-Y170 HydrophobicContact CZ3-CG 4Å; W50-N173 HydrophobicContact CE3-CB 4.14Å; W50-T177 VanDerWaalsContact CD1-OG1 3.27Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.35Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.32Å
51I97.1Very high96.8Very high0 Ų062.5 Ų62.50%032%0.323CS..G310 helixtrans-86.3-19.4174.3-164.268.2000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.39Å; F32-I51 HydrophobicContact CD2-CD1 4.03Å; F32-I51 HydrophobicContact CD2-CG1 3.98Å; F32-I51 HydrophobicContact CE2-CD1 4.34Å; F32-I51 VanDerWaalsContact O-CG2 3.28Å; F32-I51 WeakPolarHBondContact O-CG2 3.43Å; V33-I51 HydrophobicContact CG1-CG1 4.44Å; P46-I51 HydrophobicContact CB-CG2 3.6Å; A48-I51 WeakPolarHBondContact O-CG2 3.38Å; A48-I51 PolarHBondContact O-N 2.79Å; P49-I51 PolarHBondContact O-N 3.47Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.27Å; I51-E54 WeakPolarHBondContact O-CB 3.37Å; I51-E54 PolarHBondContact O-N 3.38Å; I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.93Å; I51-W59 HydrophobicContact CG2-CZ2 4.28Å; I51-W59 WeakPolarHBondContact O-CZ2 3.19Å; I51-Y170 HydrophobicContact CD1-CD1 3.64Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å
52E95.1Very high97Very high123 Ų12360.7 Ų60.758%0.57531%0.308SS*.THydrogen-bonded Turntrans-64.3-20.1-177.5-62.7-179-173.700113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.74Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P49-E52 WeakPolarHBondContact O-CB 3.33Å; P49-E52 PolarHBondContact O-N 3.07Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 2.88Å
53Q94.6Very high97.2Very high124 Ų12456.8 Ų56.858%0.57929%0.291SS*.THydrogen-bonded Turntrans-70.6-13.7174.974-173.22300113.9W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.25Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å
54E96.6Very high97.2Very high13 Ų1359 Ų596%0.06130%0.299CS..SBendtrans-65.5137.8174.4-71.6-64.9154.800111.2I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.27Å; I51-E54 WeakPolarHBondContact O-CB 3.37Å; I51-E54 PolarHBondContact O-N 3.38Å; E52-E54 PolarHBondContact O-N 2.88Å; E54-Y58 HydrophobicContact CB-CD1 3.4Å; E54-Y58 HydrophobicContact CB-CE1 3.99Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 3.85Å; E54-Y58 HydrophobicContact CG-CD2 4.36Å; E54-Y58 HydrophobicContact CG-CE1 4.04Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.82Å; E54-R169 IonicContact OE1-CZ 3.4Å; E54-R169 VanDerWaalsContact OE1-CZ 3.25Å; E54-R169 IonicContact OE1-NE 3.32Å; E54-R169 PolarHBondContact OE1-NE 3.48Å; E54-R169 IonicContact OE1-NH2 2.9Å; E54-R169 PolarHBondContact OE1-NH2 2.94Å; E54-R169 IonicContact OE2-CZ 2.73Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 IonicContact OE2-NH2 3.29Å; E54-R169 PolarHBondContact OE2-NH2 3.45Å; E54-N173 PolarHBondContact OE1-ND2 3.31Å
55G96.6Very high97.1Very high35 Ų3563.1 Ų63.136%0.36132%0.317SS..  trans-73.1169.1-175.300000114.2E57 Y58 W59G55-E57 PolarHBondContact O-N 3.4Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3Å; G55-Y58 PolarHBondContact O-N 3.07Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.26Å
56P96.9Very high97.1Very high103 Ų10360.6 Ų60.667%0.66931%0.305SS*.Hα-helixtrans-54.9-35.7-179.5-26.234.7000114.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.17Å; P56-W59 PolarHBondContact O-N 3.01Å; P56-D60 WeakPolarHBondContact O-CB 3.05Å; P56-D60 PolarHBondContact O-N 2.75Å
57E97.7Very high97.1Very high169 Ų16962.8 Ų62.879%0.7931%0.31SS*.Hα-helixtrans-61.7-37.3179.7-66.1165.417800112.6G55 G61G55-E57 PolarHBondContact O-N 3.4Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-G61 PolarHBondContact O-N 2.76Å
58Y97.4Very high97.1Very high19 Ų1960.4 Ų60.48%0.07531%0.313CS..Hα-helixtrans-63.4-53173.8168.3-95.4000110.3I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.22Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CD1 3.4Å; E54-Y58 HydrophobicContact CB-CE1 3.99Å; E54-Y58 HydrophobicContact CB-CG 3.72Å; E54-Y58 HydrophobicContact CG-CD1 3.85Å; E54-Y58 HydrophobicContact CG-CD2 4.36Å; E54-Y58 HydrophobicContact CG-CE1 4.04Å; E54-Y58 HydrophobicContact CG-CG 4.01Å; G55-Y58 WeakPolarHBondContact O-CB 3Å; G55-Y58 PolarHBondContact O-N 3.07Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 3.17Å; Y58-D60 VanDerWaalsContact C-N 3.31Å; Y58-D60 PolarHBondContact O-N 3.43Å; Y58-G61 WeakPolarHBondContact O-CA 3.35Å; Y58-G61 PolarHBondContact O-N 3.02Å; Y58-G61 VanDerWaalsContact O-N 3.1Å; Y58-E62 HydrophobicContact CD1-CG 4.43Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.49Å; Y58-E62 WeakPolarHBondContact O-CG 3.22Å; Y58-E62 PolarHBondContact O-N 3.11Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.49Å; Y58-W166 AromaticContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.8Å; Y58-W166 HydrophobicContact CE2-CH2 3.8Å; Y58-W166 AromaticContact CE2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CZ3 3.59Å; Y58-Y170 HydrophobicContact CE2-CE1 4.13Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.13Å
59W98.3Very high97.2Very high35 Ų3562.8 Ų62.813%0.13332%0.323CS..Hα-helixtrans-62.3-37.6-178.1-66.1112.6000112.7V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.08Å; V33-W59 HydrophobicContact CG1-CZ3 3.89Å; M44-W59 HydrophobicContact CB-CE3 4.33Å; M44-W59 HydrophobicContact CG-CE3 4.28Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 3.98Å; I51-W59 HydrophobicContact CG2-CH2 3.93Å; I51-W59 HydrophobicContact CG2-CZ2 4.28Å; I51-W59 WeakPolarHBondContact O-CZ2 3.19Å; E54-W59 HydrophobicContact CB-CZ2 4.45Å; E54-W59 PolarHBondContact O-NE1 2.82Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.26Å; P56-W59 PolarHBondContact O-N 3.01Å; W59-T63 WeakPolarHBondContact O-CB 3.43Å; W59-T63 PolarHBondContact O-N 2.85Å; W59-T63 PolarHBondContact O-OG1 3.02Å
60D98.2Very high97.3Very high62 Ų6258.4 Ų58.433%0.33230%0.295SS..Hα-helixtrans-69.6-37.4174.8-74.9-11.4000112.4R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.11Å; R43-D60 IonicContact NH2-OD1 2.67Å; R43-D60 PolarHBondContact NH2-OD1 2.8Å; P56-D60 WeakPolarHBondContact O-CB 3.05Å; P56-D60 PolarHBondContact O-N 2.75Å; Y58-D60 VanDerWaalsContact C-N 3.31Å; Y58-D60 PolarHBondContact O-N 3.43Å; D60-R64 WeakPolarHBondContact O-CB 3.43Å; D60-R64 WeakPolarHBondContact O-CG 3.18Å; D60-R64 PolarHBondContact O-N 2.64Å; D60-R64 PolarHBondContact O-NE 3.01Å
61G98.2Very high97.3Very high12 Ų1261.6 Ų61.612%0.12431%0.311CS..Hα-helixtrans-62.9-52.4173.100000112E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 2.76Å; Y58-G61 WeakPolarHBondContact O-CA 3.35Å; Y58-G61 PolarHBondContact O-N 3.02Å; Y58-G61 VanDerWaalsContact O-N 3.1Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 2.85Å; G61-R64 PolarHBondContact O-N 2.97Å; G61-K65 WeakPolarHBondContact O-CG 3.19Å; G61-K65 PolarHBondContact O-N 2.9Å
62E98Very high97.3Very high16 Ų1664.7 Ų64.78%0.07533%0.33CS..Hα-helixtrans-64.5-38.9179.6-68.9-54.6108.900111.8M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.08Å; M44-E62 HydrophobicContact CE-CB 4.49Å; M44-E62 HydrophobicContact CG-CB 4.08Å; Y58-E62 HydrophobicContact CD1-CG 4.43Å; Y58-E62 HydrophobicContact CD2-CG 4.15Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.49Å; Y58-E62 WeakPolarHBondContact O-CG 3.22Å; Y58-E62 PolarHBondContact O-N 3.11Å; E62-R64 PolarHBondContact O-N 3.17Å; E62-K65 PolarHBondContact O-N 3.24Å; E62-K65 WeakPolarHBondContact OE1-CD 3.33Å; E62-K65 IonicContact OE1-NZ 3.25Å; E62-K65 PolarHBondContact OE1-NZ 3.19Å; E62-V66 WeakPolarHBondContact O-CB 3.48Å; E62-V66 WeakPolarHBondContact O-CG1 3.49Å; E62-V66 PolarHBondContact O-N 3.2Å
63T98.5Very high97.4Very high11 Ų1158.9 Ų58.97%0.06730%0.302CS..Hα-helixtrans-61.6-41.8173.7-63.10000111.8R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.21Å; M44-T63 PolarHBondContact N-OG1 3.01Å; W59-T63 WeakPolarHBondContact O-CB 3.43Å; W59-T63 PolarHBondContact O-N 2.85Å; W59-T63 PolarHBondContact O-OG1 3.02Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 2.85Å; T63-V66 WeakPolarHBondContact O-CG1 3.37Å; T63-K67 HydrophobicContact CG2-CD 4.32Å; T63-K67 WeakPolarHBondContact O-CB 3.47Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 2.72Å; T63-K67 VanDerWaalsContact O-N 3.13Å
64R98.4Very high97.5Very high170 Ų17057.8 Ų57.864%0.64229%0.293SS*.Hα-helixtrans-65.7-45.3176.4-79.6178.2-76.5137.8-8.9111.8D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.43Å; D60-R64 WeakPolarHBondContact O-CG 3.18Å; D60-R64 PolarHBondContact O-N 2.64Å; D60-R64 PolarHBondContact O-NE 3.01Å; G61-R64 PolarHBondContact O-N 2.97Å; E62-R64 PolarHBondContact O-N 3.17Å; R64-K67 PolarHBondContact O-N 2.61Å; R64-A68 PolarHBondContact O-N 3.23Å
65K97.3Very high97.5Very high100 Ų10061.2 Ų61.244%0.43531%0.314SS..Hα-helixtrans-61.2-46.5178.5-69.6174.5-166.7164.30111.8G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.19Å; G61-K65 PolarHBondContact O-N 2.9Å; E62-K65 PolarHBondContact O-N 3.24Å; E62-K65 WeakPolarHBondContact OE1-CD 3.33Å; E62-K65 IonicContact OE1-NZ 3.25Å; E62-K65 PolarHBondContact OE1-NZ 3.19Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.89Å; K65-A68 WeakPolarHBondContact O-CB 3.41Å; K65-A68 PolarHBondContact O-N 3.43Å; K65-H69 PolarHBondContact O-CD2 2.59Å; K65-H69 PolarHBondContact O-N 3.38Å
66V97.9Very high97.6Very high3 Ų361.3 Ų61.32%0.01831%0.307CS..Hα-helixtrans-67.8-34.3-178.475.90000112.1F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.76Å; A23-V66 HydrophobicContact CB-CG2 3.48Å; A23-V66 VanDerWaalsContact CB-CG2 3.48Å; F35-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.7Å; F35-V66 HydrophobicContact CD1-CG1 4.33Å; F35-V66 HydrophobicContact CD1-CG2 3.89Å; F35-V66 HydrophobicContact CD2-CB 4.5Å; F35-V66 HydrophobicContact CD2-CG1 3.37Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.78Å; F35-V66 HydrophobicContact CG-CB 4.38Å; F35-V66 HydrophobicContact CG-CG1 3.68Å; F35-V66 HydrophobicContact CG-CG2 3.7Å; F35-V66 HydrophobicContact CZ-CG1 4.43Å; M44-V66 HydrophobicContact CE-CB 3.78Å; M44-V66 HydrophobicContact CE-CG1 4.06Å; M44-V66 HydrophobicContact CE-CG2 3.91Å; E62-V66 WeakPolarHBondContact O-CB 3.48Å; E62-V66 WeakPolarHBondContact O-CG1 3.49Å; E62-V66 PolarHBondContact O-N 3.2Å; T63-V66 WeakPolarHBondContact O-CG1 3.37Å; V66-H69 PolarHBondContact O-N 3.3Å; V66-S70 PolarHBondContact O-N 2.8Å
67K97.9Very high97.6Very high88 Ų8857 Ų5738%0.38328%0.278SS..Hα-helixtrans-65.8-40.1171.2-75.3-175.9178.5-173.60112.4F35 Q42 T63 R64 K65 H69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.33Å; F35-K67 HydrophobicContact CZ-CG 4.28Å; Q42-K67 WeakPolarHBondContact O-CE 3.31Å; Q42-K67 PolarHBondContact O-NZ 2.78Å; T63-K67 HydrophobicContact CG2-CD 4.32Å; T63-K67 WeakPolarHBondContact O-CB 3.47Å; T63-K67 WeakPolarHBondContact O-CG 3.21Å; T63-K67 PolarHBondContact O-N 2.72Å; T63-K67 VanDerWaalsContact O-N 3.13Å; R64-K67 PolarHBondContact O-N 2.61Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.89Å; K67-H69 VanDerWaalsContact C-N 3.35Å; K67-S70 WeakPolarHBondContact O-CB 3.39Å; K67-S70 PolarHBondContact O-N 2.88Å; K67-Q71 PolarHBondContact O-N 3.4Å; K67-Q71 VanDerWaalsContact O-N 3.16Å
68A97.9Very high97.4Very high55 Ų5550.7 Ų50.746%0.45526%0.259SS..Hα-helixtrans-61.6-43.917300000111.3R64 K65 S70 Q71 T72R64-A68 PolarHBondContact O-N 3.23Å; K65-A68 WeakPolarHBondContact O-CB 3.41Å; K65-A68 PolarHBondContact O-N 3.43Å; A68-S70 VanDerWaalsContact C-N 3.34Å; A68-S70 PolarHBondContact O-N 3.32Å; A68-Q71 PolarHBondContact O-N 2.88Å; A68-Q71 VanDerWaalsContact O-N 3.17Å; A68-T72 PolarHBondContact O-N 3.13Å; A68-T72 PolarHBondContact O-OG1 3.13Å
69H97.2Very high97.4Very high56 Ų5652.3 Ų52.326%0.25927%0.271SS..Hα-helixtrans-62.1-38.1174.4-71.3-37.4000113.1F8 F21 K65 V66 K67 Q71 T72 H73 R96F8-H69 AromaticContact CE1-CD2 3.93Å; F21-H69 HydrophobicContact CZ-CB 3.99Å; K65-H69 PolarHBondContact O-CD2 2.59Å; K65-H69 PolarHBondContact O-N 3.38Å; V66-H69 PolarHBondContact O-N 3.3Å; K67-H69 VanDerWaalsContact C-N 3.35Å; H69-Q71 VanDerWaalsContact C-N 3.28Å; H69-Q71 PolarHBondContact O-N 3.08Å; H69-T72 PolarHBondContact O-N 3.15Å; H69-H73 PolarHBondContact O-N 2.83Å; H69-H73 PolarHBondContact O-ND1 2.04Å; H69-R96 PolarHBondContact CE1-NH1 3.17Å
70S97.5Very high97.4Very high13 Ų1351 Ų519%0.09127%0.266CS..Hα-helixtrans-57.4-42.3173.7-171.70000111.6F21 V66 K67 A68 H73 R74F21-S70 WeakPolarHBondContact CB-OG 3.35Å; F21-S70 VanDerWaalsContact CD1-CB 3.49Å; F21-S70 WeakPolarHBondContact CG-OG 3.28Å; V66-S70 PolarHBondContact O-N 2.8Å; K67-S70 WeakPolarHBondContact O-CB 3.39Å; K67-S70 PolarHBondContact O-N 2.88Å; A68-S70 VanDerWaalsContact C-N 3.34Å; A68-S70 PolarHBondContact O-N 3.32Å; S70-H73 PolarHBondContact O-N 2.81Å; S70-R74 PolarHBondContact O-N 3Å
71Q97.1Very high97.3Very high87 Ų8751.6 Ų51.641%0.40726%0.264SS..Hα-helixtrans-69.4-40.5177.8-67.2-57.3-38.500112.3K67 A68 H69 H73 R74 V75K67-Q71 PolarHBondContact O-N 3.4Å; K67-Q71 VanDerWaalsContact O-N 3.16Å; A68-Q71 PolarHBondContact O-N 2.88Å; A68-Q71 VanDerWaalsContact O-N 3.17Å; H69-Q71 VanDerWaalsContact C-N 3.28Å; H69-Q71 PolarHBondContact O-N 3.08Å; Q71-H73 VanDerWaalsContact C-N 3.35Å; Q71-H73 PolarHBondContact O-N 2.97Å; Q71-R74 WeakPolarHBondContact O-CB 3.01Å; Q71-R74 PolarHBondContact O-N 3.09Å; Q71-V75 PolarHBondContact O-N 2.7Å; Q71-V75 VanDerWaalsContact O-N 3.15Å
72T96.8Very high97.2Very high64 Ų6453.1 Ų53.139%0.39328%0.279SS..Hα-helixtrans-57.3-48.3172-53.50000111A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.13Å; A68-T72 PolarHBondContact O-OG1 3.13Å; H69-T72 PolarHBondContact O-N 3.15Å; T72-R74 VanDerWaalsContact C-N 3.28Å; T72-R74 PolarHBondContact O-N 3.29Å; T72-V75 WeakPolarHBondContact O-CB 3.04Å; T72-V75 PolarHBondContact O-N 2.69Å; T72-V75 VanDerWaalsContact O-N 3.09Å; T72-D76 VanDerWaalsContact O-CG 3.22Å; T72-D76 PolarHBondContact O-N 2.83Å
73H97.1Very high97.2Very high1 Ų155.4 Ų55.41%0.00529%0.288CS..Hα-helixtrans-66.1-29.5-179.8-74.477.1000113.3F21 H69 S70 Q71 D76 L77F21-H73 HydrophobicContact CD2-CB 4.16Å; F21-H73 HydrophobicContact CE2-CB 4Å; F21-H73 AromaticContact CE2-CE1 3.83Å; F21-H73 AromaticContact CE2-CG 3.6Å; F21-H73 AromaticContact CE2-ND1 3.46Å; F21-H73 WeakPolarHBondContact CE2-ND1 3.36Å; H69-H73 PolarHBondContact O-N 2.83Å; H69-H73 PolarHBondContact O-ND1 2.04Å; S70-H73 PolarHBondContact O-N 2.81Å; Q71-H73 VanDerWaalsContact C-N 3.35Å; Q71-H73 PolarHBondContact O-N 2.97Å; H73-D76 PolarHBondContact O-N 3.36Å; H73-L77 WeakPolarHBondContact O-CG 3.47Å; H73-L77 PolarHBondContact O-N 3Å
74R96.7Very high97.1Very high102 Ų10258.1 Ų58.139%0.38530%0.297SS..Hα-helixtrans-62.7-44.1171.9-173-179.875.494.62.7111.1E18 P19 S70 Q71 T72 G78E18-R74 IonicContact OE1-NE 3.7Å; E18-R74 WeakPolarHBondContact OE2-CD 2.97Å; P19-R74 HydrophobicContact CG-CB 4.12Å; P19-R74 HydrophobicContact CG-CG 4.04Å; S70-R74 PolarHBondContact O-N 3Å; Q71-R74 WeakPolarHBondContact O-CB 3.01Å; Q71-R74 PolarHBondContact O-N 3.09Å; T72-R74 VanDerWaalsContact C-N 3.28Å; T72-R74 PolarHBondContact O-N 3.29Å; R74-G78 PolarHBondContact O-N 3.4Å
75V96.6Very high97Very high84 Ų8457.3 Ų57.351%0.50931%0.306SS..Hα-helixtrans-67.5-40.4175.2176.50000111.3Q71 T72 L77 G78 T79Q71-V75 PolarHBondContact O-N 2.7Å; Q71-V75 VanDerWaalsContact O-N 3.15Å; T72-V75 WeakPolarHBondContact O-CB 3.04Å; T72-V75 PolarHBondContact O-N 2.69Å; T72-V75 VanDerWaalsContact O-N 3.09Å; V75-L77 PolarHBondContact O-N 2.98Å; V75-G78 PolarHBondContact O-N 3.02Å; V75-T79 WeakPolarHBondContact O-CB 3.32Å; V75-T79 PolarHBondContact O-N 2.87Å; V75-T79 PolarHBondContact O-OG1 2.88Å
76D97Very high96.9Very high37 Ų3755.5 Ų55.520%0.19830%0.299CS..Hα-helixtrans-61.6-43.4178.2-65.5-21.3000111.2T72 H73 G78 T79 L80 V94T72-D76 VanDerWaalsContact O-CG 3.22Å; T72-D76 PolarHBondContact O-N 2.83Å; H73-D76 PolarHBondContact O-N 3.36Å; D76-G78 VanDerWaalsContact C-N 3.33Å; D76-G78 PolarHBondContact O-N 2.84Å; D76-T79 PolarHBondContact O-N 3.46Å; D76-L80 WeakPolarHBondContact O-CB 3.31Å; D76-L80 VanDerWaalsContact O-CG 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.47Å; D76-L80 PolarHBondContact O-N 2.89Å; D76-V94 HydrophobicContact CB-CG1 4.5Å
77L97.1Very high96.7Very high12 Ų1259.1 Ų59.16%0.06332%0.324CS..Hα-helixtrans-55.4-46.2175-82.9166000112.2S10 P19 H73 V75 R81 H92 V94 Y117S10-L77 VanDerWaalsContact OG-CD1 3.28Å; S10-L77 WeakPolarHBondContact OG-CD1 3.45Å; P19-L77 HydrophobicContact CB-CD1 3.62Å; P19-L77 HydrophobicContact CG-CD1 3.98Å; H73-L77 WeakPolarHBondContact O-CG 3.47Å; H73-L77 PolarHBondContact O-N 3Å; V75-L77 PolarHBondContact O-N 2.98Å; L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.85Å; L77-R81 VanDerWaalsContact O-N 3.08Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; L77-H92 WeakPolarHBondContact CD2-O 3.45Å; L77-V94 HydrophobicContact CD2-CB 4.38Å; L77-V94 HydrophobicContact CD2-CG2 3.65Å; L77-V94 HydrophobicContact CG-CB 4.44Å; L77-V94 HydrophobicContact CG-CG2 3.81Å; L77-Y117 HydrophobicContact CD2-CE2 4.44Å
78G95.3Very high96.2Very high38 Ų3861.6 Ų61.639%0.39234%0.337SS..Hα-helixtrans-67.4-41178.100000112.8R74 V75 D76 G82R74-G78 PolarHBondContact O-N 3.4Å; V75-G78 PolarHBondContact O-N 3.02Å; D76-G78 VanDerWaalsContact C-N 3.33Å; D76-G78 PolarHBondContact O-N 2.84Å; G78-G82 PolarHBondContact O-N 2.88Å; G78-G82 VanDerWaalsContact O-N 3.13Å
79T96.8Very high95.8Very high52 Ų5263 Ų6332%0.31935%0.349SS..Hα-helixtrans-64.7-47.9179.2-58.60000111.4V75 D76 G82 Y83V75-T79 WeakPolarHBondContact O-CB 3.32Å; V75-T79 PolarHBondContact O-N 2.87Å; V75-T79 PolarHBondContact O-OG1 2.88Å; D76-T79 PolarHBondContact O-N 3.46Å; T79-G82 PolarHBondContact O-N 3.03Å; T79-Y83 HydrophobicContact CG2-CD1 4.45Å; T79-Y83 HydrophobicContact CG2-CD2 4.31Å; T79-Y83 HydrophobicContact CG2-CE1 3.94Å; T79-Y83 HydrophobicContact CG2-CE2 3.79Å; T79-Y83 PolarHBondContact O-N 3.21Å
80L97.6Very high95.5Very high8 Ų861.4 Ų61.44%0.04235%0.347CS..Hα-helixtrans-65.6-45.5-179.5-69.1166.6000110.9D76 G82 Y83 Y84 V94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.31Å; D76-L80 VanDerWaalsContact O-CG 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.47Å; D76-L80 PolarHBondContact O-N 2.89Å; L80-G82 PolarHBondContact O-N 2.85Å; L80-Y83 HydrophobicContact CD2-CD2 4.45Å; L80-Y83 PolarHBondContact O-N 3.41Å; L80-Y84 HydrophobicContact CB-CD2 4.47Å; L80-Y84 HydrophobicContact CB-CE2 4.49Å; L80-Y84 HydrophobicContact CD2-CE2 4.16Å; L80-Y84 WeakPolarHBondContact O-CD2 3.26Å; L80-Y84 PolarHBondContact O-N 3.03Å; L80-V94 HydrophobicContact CD1-CG2 3.52Å; L80-Y117 HydrophobicContact CB-CD1 4.31Å; L80-Y117 HydrophobicContact CB-CD2 4.09Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.33Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 4.04Å; L80-Y117 HydrophobicContact CD1-CG 3.99Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; L80-Y122 HydrophobicContact CD2-CD1 4.16Å; L80-Y122 HydrophobicContact CD2-CD2 4.17Å; L80-Y122 HydrophobicContact CD2-CE1 3.56Å; L80-Y122 HydrophobicContact CD2-CE2 3.55Å; L80-Y122 HydrophobicContact CD2-CG 4.44Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å
81R96.1Very high95.4Very high75 Ų7564 Ų6428%0.28337%0.366SS..Hα-helixtrans-52.4-42.2173.7-172.7-175.168.5175.710.4111.6L77 N85 Q86 E88 Y117L77-R81 VanDerWaalsContact O-CB 3.26Å; L77-R81 WeakPolarHBondContact O-CB 3.33Å; L77-R81 PolarHBondContact O-N 2.85Å; L77-R81 VanDerWaalsContact O-N 3.08Å; R81-N85 PolarHBondContact O-N 3.13Å; R81-N85 VanDerWaalsContact O-N 3.15Å; R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 2.9Å; R81-E88 IonicContact CZ-OE1 3.94Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 2.98Å; R81-E88 IonicContact NH2-OE1 3.89Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; R81-Y117 PolarHBondContact N-OH 3.22Å
82G96.2Very high95.5Very high43 Ų4360.6 Ų60.644%0.44335%0.35SS..Hα-helixtrans-64.7-48174.700000113.3G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.88Å; G78-G82 VanDerWaalsContact O-N 3.13Å; T79-G82 PolarHBondContact O-N 3.03Å; L80-G82 PolarHBondContact O-N 2.85Å; G82-Y84 PolarHBondContact O-N 3.45Å; G82-N85 PolarHBondContact O-N 3.34Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 2.91Å
83Y97.3Very high95.5Very high65 Ų6559.2 Ų59.226%0.25534%0.341SS..Hα-helixtrans-59.7-34.9178.4-70.9-9.3000113.3T79 L80 T141 K145T79-Y83 HydrophobicContact CG2-CD1 4.45Å; T79-Y83 HydrophobicContact CG2-CD2 4.31Å; T79-Y83 HydrophobicContact CG2-CE1 3.94Å; T79-Y83 HydrophobicContact CG2-CE2 3.79Å; T79-Y83 PolarHBondContact O-N 3.21Å; L80-Y83 HydrophobicContact CD2-CD2 4.45Å; L80-Y83 PolarHBondContact O-N 3.41Å; Y83-T141 HydrophobicContact CE1-CG2 4.18Å; Y83-T141 HydrophobicContact CE2-CG2 4.15Å; Y83-K145 PolarHBondContact OH-NZ 2.96Å
84Y97.2Very high95.6Very high68 Ų6859.2 Ų59.227%0.26734%0.341SS..THydrogen-bonded Turntrans-91.43.7178.3-67-74.1000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CB-CD2 4.47Å; L80-Y84 HydrophobicContact CB-CE2 4.49Å; L80-Y84 HydrophobicContact CD2-CE2 4.16Å; L80-Y84 WeakPolarHBondContact O-CD2 3.26Å; L80-Y84 PolarHBondContact O-N 3.03Å; G82-Y84 PolarHBondContact O-N 3.45Å; Y84-Q86 PolarHBondContact O-N 3.47Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; 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 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Y84-Y122 HydrophobicContact CE2-CE2 4.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.21Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.41Å; Y84-D136 PolarHBondContact OH-OD2 3.01Å; Y84-A138 HydrophobicContact CD1-CB 4.16Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 4Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.3Very high95.7Very high153 Ų15358 Ų5882%0.81834%0.34SS*.THydrogen-bonded Turntrans51.340-177-59.3-55.1000113.3R81 G82R81-N85 PolarHBondContact O-N 3.13Å; R81-N85 VanDerWaalsContact O-N 3.15Å; G82-N85 PolarHBondContact O-N 3.34Å; G82-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-OD1 2.91Å
86Q95.9Very high95.8Very high62 Ų6255.2 Ų55.229%0.2932%0.32SS..  trans-87.8150.4-177.1-70.7166.4-35.700111.9R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 2.9Å; Y84-Q86 PolarHBondContact O-N 3.47Å; Q86-H92 PolarHBondContact NE2-CE1 3.36Å; Q86-H92 PolarHBondContact OE1-CE1 3.46Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.26Å; Q86-Y117 PolarHBondContact OE1-OH 2.72Å
87S92.9Very high95.9Very high78 Ų7854.8 Ų54.855%0.54532%0.317SS..  trans-72.7153.7-179.470.10000113A89 G90S87-A89 PolarHBondContact O-N 2.84Å; S87-G90 PolarHBondContact O-N 3.1Å
88E87.4Confident95.9Very high140 Ų14054.3 Ų54.365%0.65432%0.315SS*.THydrogen-bonded Turntrans-69.2-19.8176-51.4-155.1125.300114.4R81 G90R81-E88 IonicContact CZ-OE1 3.94Å; R81-E88 IonicContact NH1-OE1 3.81Å; R81-E88 PolarHBondContact NH1-OE1 2.98Å; R81-E88 IonicContact NH2-OE1 3.89Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; E88-G90 PolarHBondContact O-N 3.35Å
89A89.3Confident96.1Very high85 Ų8552.5 Ų52.570%0.70230%0.296SS*.THydrogen-bonded Turntrans-74.2-14.4178.700000113.1P14 S87P14-A89 VanDerWaalsContact CG-O 3.25Å; P14-A89 WeakPolarHBondContact CG-O 3.32Å; S87-A89 PolarHBondContact O-N 2.84Å
90G91.4Very high96.1Very high22 Ų2250 Ų5023%0.22728%0.281CS..SBendtrans-80.3138179.200000112.7P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.39Å; S87-G90 PolarHBondContact O-N 3.1Å; E88-G90 PolarHBondContact O-N 3.35Å; G90-H92 PolarHBondContact O-CD2 2.73Å; G90-H92 VanDerWaalsContact O-CD2 3.3Å
91S95.9Very high96.2Very high69 Ų6950.6 Ų50.648%0.48328%0.284SS..  trans-85.8132.7165.5-177.50000109S12S12-S91 PolarHBondContact O-OG 3.05Å
92H97.7Very high96.3Very high15 Ų1547 Ų477%0.06927%0.271CS..  trans-130.8151.1-175.1-63.9-71.6000110.3V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.54Å; V11-H92 WeakPolarHBondContact CA-O 3.41Å; S12-H92 PolarHBondContact N-O 3.06Å; S12-H92 PolarHBondContact OG-N 2.95Å; S12-H92 PolarHBondContact OG-O 3.04Å; L77-H92 HydrophobicContact CD2-CB 4.05Å; L77-H92 WeakPolarHBondContact CD2-O 3.45Å; Q86-H92 PolarHBondContact NE2-CE1 3.36Å; Q86-H92 PolarHBondContact OE1-CE1 3.46Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.26Å; G90-H92 PolarHBondContact O-CD2 2.73Å; G90-H92 VanDerWaalsContact O-CD2 3.3Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.29Å; H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 IonicContact CE1-OD2 2.73Å; H92-D118 IonicContact CG-OD2 3.41Å; H92-D118 IonicContact ND1-OD1 2.8Å; H92-D118 IonicContact ND1-OD2 3.41Å; H92-D118 PolarHBondContact ND1-OD2 3.19Å
93T98.4Very high96.3Very high35 Ų3545.5 Ų45.522%0.21526%0.255CS..EExtended strand (participates in β ladder)trans-125.5125.7-176.8-580000110.8T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.96Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 WeakPolarHBondContact O-CA 3.3Å; V11-T93 HydrophobicContact CG2-CG2 4.09Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.19Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.16Å; T93-D118 PolarHBondContact N-OD1 3.15Å; T93-D118 PolarHBondContact O-N 2.82Å
94V98.6Very high96Very high0 Ų047.4 Ų47.40%028%0.278CS..EExtended strand (participates in β ladder)trans-106.4129.6167.4176.90000108.3T9 S10 D76 L77 L80 Y115 Y117T9-V94 WeakPolarHBondContact CA-O 3.18Å; S10-V94 PolarHBondContact N-O 3.1Å; S10-V94 PolarHBondContact O-N 3.33Å; D76-V94 HydrophobicContact CB-CG1 4.5Å; L77-V94 HydrophobicContact CD2-CB 4.38Å; L77-V94 HydrophobicContact CD2-CG2 3.65Å; L77-V94 HydrophobicContact CG-CB 4.44Å; L77-V94 HydrophobicContact CG-CG2 3.81Å; L80-V94 HydrophobicContact CD1-CG2 3.52Å; V94-Y115 HydrophobicContact CG1-CD1 4.03Å; V94-Y115 HydrophobicContact CG1-CE1 4.29Å; V94-Y117 HydrophobicContact CG2-CD2 3.67Å; V94-Y117 HydrophobicContact CG2-CE2 3.95Å
95Q98.7Very high95.8Very high77 Ų7748.3 Ų48.336%0.3629%0.287SS..EExtended strand (participates in β ladder)trans-121.9142.7173.8-62.9177.4-74.900109.9F8 T9 T93 Y115 A116F8-Q95 CarbonylContact O-C 3.58Å; F8-Q95 VanDerWaalsContact O-CA 3.27Å; F8-Q95 WeakPolarHBondContact O-CA 3.35Å; T9-Q95 HydrophobicContact CG2-CG 4.04Å; T93-Q95 HydrophobicContact CG2-CG 3.9Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.36Å; Q95-A116 HydrophobicContact CB-CB 4.35Å; Q95-A116 PolarHBondContact N-O 3.21Å; Q95-A116 PolarHBondContact O-N 2.82Å
96R98.5Very high95.6Very high26 Ų2645.5 Ų45.510%0.09827%0.265CS..EExtended strand (participates in β ladder)trans-130.5133.9172.4178.1-168.7172.2-156.6-10.5109.5F7 F8 H69 C98 H113 Q114 Y115F7-R96 CarbonylContact C-O 3.57Å; F7-R96 WeakPolarHBondContact CA-O 3.46Å; F8-R96 HydrophobicContact CB-CB 4.28Å; F8-R96 HydrophobicContact CD2-CB 4.19Å; F8-R96 HydrophobicContact CD2-CG 4.23Å; F8-R96 PolarHBondContact N-O 3.39Å; F8-R96 PolarHBondContact O-N 2.67Å; H69-R96 PolarHBondContact CE1-NH1 3.17Å; R96-C98 PolarHBondContact NH2-SG 2.92Å; R96-C98 VanDerWaalsContact NH2-SG 3.44Å; R96-H113 VanDerWaalsContact CZ-CE1 3.46Å; R96-H113 PolarHBondContact NE-CE1 3.01Å; R96-H113 PolarHBondContact NH2-CE1 3.43Å; R96-H113 PolarHBondContact NH2-ND1 3.31Å; R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.26Å; R96-Y115 HydrophobicContact CB-CD1 4.14Å; R96-Y115 HydrophobicContact CB-CD2 4.47Å; R96-Y115 HydrophobicContact CB-CE1 3.98Å; R96-Y115 HydrophobicContact CB-CE2 4.28Å; R96-Y115 HydrophobicContact CB-CG 4.41Å; R96-Y115 WeakPolarHBondContact CD-OH 3.45Å; R96-Y115 HydrophobicContact CG-CD2 4.08Å; R96-Y115 HydrophobicContact CG-CE1 4.26Å; R96-Y115 HydrophobicContact CG-CE2 3.69Å
97M98.4Very high95.6Very high27 Ų2750.9 Ų50.913%0.13328%0.283CS..EExtended strand (participates in β ladder)trans-114132.5166.2-173.9-83.3-71.600109.4Y6 F7 Y112 H113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.33Å; F7-M97 HydrophobicContact CD1-CB 3.96Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.06Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.48Å; F7-M97 HydrophobicContact CZ-CG 3.95Å; M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.01Å; M97-Y112 HydrophobicContact SD-CG 4.26Å; M97-H113 WeakPolarHBondContact O-CA 3.27Å; M97-Q114 HydrophobicContact CE-CG 4.34Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 3.41Å
98C98.1Very high95.8Very high2 Ų250.3 Ų50.31%0.01427%0.271CS..EExtended strand (participates in β ladder)trans-141.9138.4177.7-168.80000109.8Y6 R96 Y112Y6-C98 PolarHBondContact N-O 3.29Å; Y6-C98 PolarHBondContact O-N 2.84Å; R96-C98 PolarHBondContact NH2-SG 2.92Å; R96-C98 VanDerWaalsContact NH2-SG 3.44Å; C98-Y112 VanDerWaalsContact CA-O 3.31Å; C98-Y112 WeakPolarHBondContact CA-O 3.38Å
99G98.4Very high96.3Very high0 Ų049.1 Ų49.10%027%0.268CS..EExtended strand (participates in β ladder)trans176.6174.6-176.100000114.2M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.59Å; M4-G99 WeakPolarHBondContact O-CA 3.47Å; G99-G111 CarbonylContact O-C 3.59Å; G99-Y112 PolarHBondContact N-O 2.87Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.87Å; G99-L159 WeakPolarHBondContact O-CD2 3.26Å
100C98.7Very high96.7Very high0 Ų048.8 Ų48.80%025%0.249CC..EExtended strand (participates in β ladder)trans-138.6152.9176.6580000111.3S3 M4 F108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.43Å; M4-C100 PolarHBondContact N-O 3.27Å; M4-C100 PolarHBondContact O-N 2.79Å; C100-F108 HydrophobicContact CB-CE2 4.24Å; C100-R110 CarbonylContact C-O 3.6Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.49Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.29Å
101D98.4Very high97.1Very high21 Ų2148 Ų4811%0.11224%0.24CC..EExtended strand (participates in β ladder)trans-111.4146.1170.8-60.5-26.2000109.7H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.3Å; S3-D101 WeakPolarHBondContact CB-OD1 3.48Å; R5-D101 IonicContact CZ-OD1 3.08Å; R5-D101 IonicContact NH1-OD1 2.78Å; R5-D101 IonicContact NH2-OD1 3.43Å; R5-D101 PolarHBondContact NH2-OD1 3.26Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 2.89Å; D101-L109 HydrophobicContact CB-CB 4.25Å; D101-L109 HydrophobicContact CB-CD2 4.41Å; D101-L109 WeakPolarHBondContact O-CB 3.45Å; D101-L109 PolarHBondContact O-N 2.88Å; D101-R110 HydrophobicContact CB-CB 4.29Å; D101-R110 PolarHBondContact N-O 3.44Å; D101-R110 PolarHBondContact O-N 2.84Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.19Å
102V97.9Very high97.2Very high0 Ų046.4 Ų46.40%022%0.224CC..EExtended strand (participates in β ladder)trans-121.9142.7171.4-62.50000111.4S1 H2 W106 R107 V164 L167S1-V102 CarbonylContact C-O 3.58Å; S1-V102 VanDerWaalsContact CA-O 3.22Å; S1-V102 WeakPolarHBondContact CA-O 3.49Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.21Å; H2-V102 HydrophobicContact CB-CG2 3.91Å; H2-V102 PolarHBondContact N-O 3.37Å; H2-V102 PolarHBondContact O-N 3.02Å; V102-W106 HydrophobicContact CG2-CE3 4.36Å; V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; V102-V164 HydrophobicContact CG1-CB 4.39Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; V102-L167 HydrophobicContact CB-CD2 4.46Å; V102-L167 HydrophobicContact CG1-CD2 4.01Å; V102-L167 HydrophobicContact CG2-CD2 3.77Å; V102-L167 HydrophobicContact CG2-CG 4.4Å
103G96.3Very high97.2Very high11 Ų1146 Ų4611%0.11322%0.222CC..  trans-66173.7173.500000112.7D105 W106 R107G103-D105 PolarHBondContact O-N 2.78Å; G103-W106 PolarHBondContact O-N 2.84Å; G103-R107 PolarHBondContact N-O 2.93Å
104S92.4Very high97.2Very high105 Ų10547.8 Ų47.873%0.73423%0.228SC*.THydrogen-bonded Turntrans-64.4-20.2171.650.10000113.2
105D92.8Very high97.2Very high87 Ų8748.9 Ų48.947%0.46523%0.232SC..THydrogen-bonded Turntrans-87.210.6173.268.5-16.4000112.9G103 R107G103-D105 PolarHBondContact O-N 2.78Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 VanDerWaalsContact O-N 3.13Å; D105-R107 WeakPolarHBondContact OD1-CB 3.27Å; D105-R107 PolarHBondContact OD1-N 2.85Å; D105-R107 VanDerWaalsContact OD1-N 3.13Å; D105-R107 WeakPolarHBondContact OD2-CD 3.45Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-NE 2.84Å
106W90.8Very high97.2Very high94 Ų9446 Ų4636%0.35622%0.222SC..SBendtrans65.15.6-178.4-55.598.6000115.1H2 V102 G103 R168 L171H2-W106 AromaticContact CD2-CH2 3.77Å; H2-W106 AromaticContact CD2-CZ3 3.85Å; H2-W106 AromaticContact NE2-CH2 3.99Å; V102-W106 HydrophobicContact CG2-CE3 4.36Å; G103-W106 PolarHBondContact O-N 2.84Å; W106-R168 HydrophobicContact CE3-CG 4.13Å; W106-R168 PolarHBondContact O-NE 3.05Å; W106-R168 PolarHBondContact O-NH2 2.89Å; W106-L171 HydrophobicContact CH2-CB 4.45Å; W106-L171 HydrophobicContact CH2-CD1 4.13Å; W106-L171 HydrophobicContact CZ3-CB 4.35Å; W106-L171 HydrophobicContact CZ3-CD1 3.53Å
107R96Very high97.2Very high175 Ų17545.3 Ų45.366%0.6622%0.219SC*.  trans-80.3151.2179.4-63.4-172.3-177.3172.7-2.3110.9V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.56Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.23Å; G103-R107 PolarHBondContact N-O 2.93Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 VanDerWaalsContact O-N 3.13Å; D105-R107 WeakPolarHBondContact OD1-CB 3.27Å; D105-R107 PolarHBondContact OD1-N 2.85Å; D105-R107 VanDerWaalsContact OD1-N 3.13Å; D105-R107 WeakPolarHBondContact OD2-CD 3.45Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-NE 2.84Å; R107-L109 PolarHBondContact O-N 3.44Å
108F98.1Very high97.2Very high66 Ų6647 Ų4729%0.28923%0.229SC..EExtended strand (participates in β ladder)trans-53.2128.8172.3175.8-99.3000110.1C100 R110 G111 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CE2 4.24Å; F108-R110 WeakPolarHBondContact CE2-O 3.17Å; F108-G111 VanDerWaalsContact CZ-N 3.28Å; F108-L129 HydrophobicContact CE1-CD1 4.08Å; F108-L129 HydrophobicContact CZ-CD1 3.71Å; F108-L159 WeakPolarHBondContact CD2-O 3.12Å; F108-L159 HydrophobicContact CE2-CB 4.48Å; F108-L159 WeakPolarHBondContact CE2-O 3.42Å; F108-E160 HydrophobicContact CD1-CG 4.06Å; F108-E160 HydrophobicContact CD2-CG 4.37Å; F108-E160 HydrophobicContact CE1-CG 3.97Å; F108-E160 HydrophobicContact CE2-CG 4.28Å; F108-E160 HydrophobicContact CG-CG 4.26Å; F108-E160 HydrophobicContact CZ-CG 4.1Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.81Å; F108-V164 HydrophobicContact CG-CG2 4.44Å
109L97.8Very high97.2Very high114 Ų11449.8 Ų49.860%0.59726%0.258SS*.EExtended strand (participates in β ladder)trans-111.5-47.8179.1-178.964000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.25Å; D101-L109 HydrophobicContact CB-CD2 4.41Å; D101-L109 WeakPolarHBondContact O-CB 3.45Å; D101-L109 PolarHBondContact O-N 2.88Å; R107-L109 PolarHBondContact O-N 3.44Å
110R97.9Very high97.2Very high79 Ų7957.5 Ų57.530%0.29829%0.292SS..EExtended strand (participates in β ladder)trans-157.4148.1-174.7-174.8164.6177.3129.63111.9C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.6Å; C100-R110 WeakPolarHBondContact CA-O 3.48Å; D101-R110 HydrophobicContact CB-CB 4.29Å; D101-R110 PolarHBondContact N-O 3.44Å; D101-R110 PolarHBondContact O-N 2.84Å; F108-R110 WeakPolarHBondContact CE2-O 3.17Å; R110-Y112 HydrophobicContact CB-CE2 4.33Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.26Å; R110-Y112 HydrophobicContact CG-CE1 4.18Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.31Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.87Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.73Å; R110-E127 PolarHBondContact NH1-OE2 2.93Å; R110-E127 VanDerWaalsContact NH2-CD 3.3Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.01Å; R110-E127 PolarHBondContact NH2-OE1 3.15Å
111G98.4Very high97.1Very high5 Ų563.9 Ų63.95%0.05233%0.326CS..EExtended strand (participates in β ladder)trans-120.2151.1174.500000110.9G99 F108G99-G111 CarbonylContact O-C 3.59Å; F108-G111 VanDerWaalsContact CZ-N 3.28Å
112Y98.4Very high97.2Very high36 Ų3663.3 Ų63.314%0.14132%0.322CS..EExtended strand (participates in β ladder)trans-132.3137.4-179.8-54.7-92.6000110.3M97 C98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4Å; M97-Y112 HydrophobicContact CE-CG 4.01Å; M97-Y112 HydrophobicContact SD-CG 4.26Å; C98-Y112 VanDerWaalsContact CA-O 3.31Å; C98-Y112 WeakPolarHBondContact CA-O 3.38Å; G99-Y112 PolarHBondContact N-O 2.87Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.87Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.26Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.19Å; R110-Y112 HydrophobicContact CB-CE2 4.33Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.26Å; R110-Y112 HydrophobicContact CG-CE1 4.18Å; R110-Y112 HydrophobicContact CG-CE2 3.93Å; R110-Y112 VanDerWaalsContact NE-CE1 3.31Å
113H98.5Very high97.2Very high6 Ų663.5 Ų63.53%0.02832%0.323CS..EExtended strand (participates in β ladder)trans-154.1105.3168.5-168.697.3000108.8R96 M97 Y115 L125 W132 L155R96-H113 VanDerWaalsContact CZ-CE1 3.46Å; R96-H113 PolarHBondContact NE-CE1 3.01Å; R96-H113 PolarHBondContact NH2-CE1 3.43Å; R96-H113 PolarHBondContact NH2-ND1 3.31Å; M97-H113 WeakPolarHBondContact O-CA 3.27Å; H113-Y115 AromaticContact NE2-CE2 3.41Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.31Å; H113-L125 HydrophobicContact CB-CB 3.91Å; H113-L125 HydrophobicContact CB-CD2 4.09Å; H113-L125 PolarHBondContact O-N 2.84Å; H113-W132 AromaticContact CD2-CH2 3.84Å; H113-W132 AromaticContact CD2-CZ3 3.92Å; H113-L155 HydrophobicContact CB-CD1 4.27Å; H113-L155 VanDerWaalsContact CE1-CD2 3.46Å; H113-L155 WeakPolarHBondContact CE1-CD2 3.39Å
114Q98.5Very high97.3Very high72 Ų7264.2 Ų64.234%0.33633%0.328SS..EExtended strand (participates in β ladder)trans-137.4140-170.3-58.6178.9-9.200110.1R96 M97 A124R96-Q114 CarbonylContact C-O 3.52Å; R96-Q114 VanDerWaalsContact CA-O 3.26Å; R96-Q114 WeakPolarHBondContact CA-O 3.26Å; M97-Q114 HydrophobicContact CE-CG 4.34Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 3.41Å; Q114-A124 HydrophobicContact CB-CB 4.4Å; Q114-A124 HydrophobicContact CG-CB 3.84Å
115Y98.6Very high97.6Very high23 Ų2359.7 Ų59.79%0.0930%0.296CS..EExtended strand (participates in β ladder)trans-118.2142174-82.1-105.2000110.3V94 Q95 R96 H113 Y122 I123 W146V94-Y115 HydrophobicContact CG1-CD1 4.03Å; V94-Y115 HydrophobicContact CG1-CE1 4.29Å; Q95-Y115 CarbonylContact O-C 3.57Å; Q95-Y115 VanDerWaalsContact O-CA 3.26Å; Q95-Y115 WeakPolarHBondContact O-CA 3.36Å; R96-Y115 HydrophobicContact CB-CD1 4.14Å; R96-Y115 HydrophobicContact CB-CD2 4.47Å; R96-Y115 HydrophobicContact CB-CE1 3.98Å; R96-Y115 HydrophobicContact CB-CE2 4.28Å; R96-Y115 HydrophobicContact CB-CG 4.41Å; R96-Y115 WeakPolarHBondContact CD-OH 3.45Å; R96-Y115 HydrophobicContact CG-CD2 4.08Å; R96-Y115 HydrophobicContact CG-CE1 4.26Å; R96-Y115 HydrophobicContact CG-CE2 3.69Å; H113-Y115 AromaticContact NE2-CE2 3.41Å; H113-Y115 WeakPolarHBondContact NE2-CE2 3.31Å; Y115-Y122 WeakPolarHBondContact O-CB 3.38Å; Y115-Y122 PolarHBondContact O-N 2.82Å; Y115-I123 HydrophobicContact CD2-CG2 4.48Å; Y115-I123 PolarHBondContact N-O 3.26Å; Y115-I123 PolarHBondContact O-N 3.37Å; Y115-W146 AromaticContact CD2-CH2 3.89Å; Y115-W146 HydrophobicContact CD2-CH2 3.89Å; Y115-W146 AromaticContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CZ2 4.44Å; Y115-W146 HydrophobicContact CE2-CZ3 4.47Å
116A98.7Very high97.9Very high18 Ų1859.8 Ų59.815%0.14929%0.292CS..EExtended strand (participates in β ladder)trans-125.9148.9169.100000110Q95 K120Q95-A116 HydrophobicContact CB-CB 4.35Å; Q95-A116 PolarHBondContact N-O 3.21Å; Q95-A116 PolarHBondContact O-N 2.82Å; A116-K120 CarbonylContact C-O 3.49Å; A116-K120 WeakPolarHBondContact CA-O 3.25Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.6Very high98.2Very high10 Ų1061.8 Ų61.84%0.03931%0.305CS..EExtended strand (participates in β ladder)trans-130.3127.6177.2-173.9-121.6000110L77 L80 R81 Y84 Q86 H92 T93 V94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.44Å; L80-Y117 HydrophobicContact CB-CD1 4.31Å; L80-Y117 HydrophobicContact CB-CD2 4.09Å; L80-Y117 HydrophobicContact CB-CE1 4.01Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.33Å; L80-Y117 HydrophobicContact CD1-CD2 3.63Å; L80-Y117 HydrophobicContact CD1-CE2 4.04Å; L80-Y117 HydrophobicContact CD1-CG 3.99Å; L80-Y117 HydrophobicContact CG-CD2 4.44Å; R81-Y117 PolarHBondContact N-OH 3.22Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; 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 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.36Å; Q86-Y117 PolarHBondContact OE1-OH 2.72Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.46Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.97Å; H92-Y117 PolarHBondContact ND1-OH 3.29Å; T93-Y117 CarbonylContact O-C 3.59Å; T93-Y117 WeakPolarHBondContact O-CA 3.19Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.16Å; V94-Y117 HydrophobicContact CG2-CD2 3.67Å; V94-Y117 HydrophobicContact CG2-CE2 3.95Å; Y117-G119 PolarHBondContact O-N 3.48Å; Y117-K120 PolarHBondContact N-O 3.04Å; Y117-K120 PolarHBondContact O-N 2.86Å
118D98Very high98.3Very high62 Ų6257.2 Ų57.233%0.33229%0.294SS..THydrogen-bonded Turntrans49.540-175.3-66.5-19.6000113.1H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 IonicContact CE1-OD2 2.73Å; H92-D118 IonicContact CG-OD2 3.41Å; H92-D118 IonicContact ND1-OD1 2.8Å; H92-D118 IonicContact ND1-OD2 3.41Å; H92-D118 PolarHBondContact ND1-OD2 3.19Å; T93-D118 PolarHBondContact N-OD1 3.15Å; T93-D118 PolarHBondContact O-N 2.82Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 3.29Å
119G97.1Very high98.3Very high61 Ų6154.3 Ų54.363%0.62928%0.281SS*.THydrogen-bonded Turntrans76.95.9178.200000115.3Y117Y117-G119 PolarHBondContact O-N 3.48Å
120K98.3Very high98.3Very high163 Ų16357.3 Ų57.371%0.70929%0.285SS*.EExtended strand (participates in β ladder)trans-110.6147176.6-61.7179.5-176.8176.10110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.49Å; A116-K120 WeakPolarHBondContact CA-O 3.25Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 3.04Å; Y117-K120 PolarHBondContact O-N 2.86Å; D118-K120 VanDerWaalsContact C-N 3.28Å; D118-K120 PolarHBondContact O-N 3.29Å; K120-Y122 PolarHBondContact O-N 3.31Å
121D98.6Very high98.3Very high134 Ų13454.8 Ų54.872%0.71728%0.279SS*.EExtended strand (participates in β ladder)trans-54.4137.3172.5-68.7-17.3000110.4A135D121-A135 HydrophobicContact CB-CB 4.29Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å
122Y98.8Very high98.3Very high9 Ų954.6 Ų54.64%0.03528%0.277CS..EExtended strand (participates in β ladder)trans-116.7-66178.5179.9-115.2000110.9L80 Y84 Y115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.16Å; L80-Y122 HydrophobicContact CD2-CD2 4.17Å; L80-Y122 HydrophobicContact CD2-CE1 3.56Å; L80-Y122 HydrophobicContact CD2-CE2 3.55Å; L80-Y122 HydrophobicContact CD2-CG 4.44Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å; Y84-Y122 HydrophobicContact CE2-CE2 4.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.21Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.21Å; Y115-Y122 WeakPolarHBondContact O-CB 3.38Å; Y115-Y122 PolarHBondContact O-N 2.82Å; K120-Y122 PolarHBondContact O-N 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.93Å; Y122-A138 HydrophobicContact CE2-CB 4.3Å; Y122-A138 PolarHBondContact OH-O 2.97Å; Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 HydrophobicContact CE2-CB 3.58Å; Y122-A139 HydrophobicContact CG-CB 4.33Å; Y122-A139 WeakPolarHBondContact O-CB 3.46Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.35Å; Y122-T142 PolarHBondContact OH-OG1 3.38Å
123I98.8Very high98.3Very high4 Ų456.3 Ų56.32%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-146.8140.2177.9-166.3174.8000110.6Y115 W132 T133 T142 K143 W146Y115-I123 HydrophobicContact CD2-CG2 4.48Å; Y115-I123 PolarHBondContact N-O 3.26Å; Y115-I123 PolarHBondContact O-N 3.37Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.11Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4Å; I123-T133 CarbonylContact C-O 3.6Å; I123-T133 WeakPolarHBondContact CA-O 3.33Å; I123-T133 WeakPolarHBondContact CG1-O 3.03Å; I123-T142 HydrophobicContact CD1-CG2 4.12Å; I123-K143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.15Å; I123-W146 HydrophobicContact CD1-CZ3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 4.31Å; I123-W146 HydrophobicContact CG2-CZ3 4.03Å
124A98.8Very high98.3Very high26 Ų2656.8 Ų56.822%0.21530%0.296CS..EExtended strand (participates in β ladder)trans-135.1134.6-178.200000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 4.4Å; Q114-A124 HydrophobicContact CG-CB 3.84Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; A124-T133 PolarHBondContact N-O 3.16Å; A124-T133 PolarHBondContact O-N 3.17Å
125L98.8Very high98.3Very high10 Ų1056.2 Ų56.25%0.05230%0.304CS..EExtended strand (participates in β ladder)trans-68.8130.6168.1-174.264.6000108.7H113 L129 W132 A152 L155 L159H113-L125 HydrophobicContact CB-CB 3.91Å; H113-L125 HydrophobicContact CB-CD2 4.09Å; H113-L125 PolarHBondContact O-N 2.84Å; L125-L129 HydrophobicContact CD2-CD2 3.67Å; L125-L129 HydrophobicContact CG-CD2 4.2Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; L125-A152 HydrophobicContact CD1-CB 4.02Å; L125-L155 HydrophobicContact CD2-CB 4.33Å; L125-L155 HydrophobicContact CD2-CD1 4.5Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å
126K98.6Very high98.3Very high89 Ų8958 Ų5839%0.38732%0.315SS..  trans-75.5167177.2-62.8-162.6-154.2162.70111.4D128 L129 S131 W132 T133K126-D128 PolarHBondContact O-N 2.79Å; K126-D128 VanDerWaalsContact O-N 3.17Å; K126-L129 PolarHBondContact O-N 3.28Å; K126-S131 WeakPolarHBondContact CB-O 3.41Å; K126-S131 VanDerWaalsContact CD-OG 3.23Å; K126-S131 WeakPolarHBondContact CD-OG 3.35Å; K126-S131 WeakPolarHBondContact CE-OG 3.43Å; K126-S131 WeakPolarHBondContact CG-O 3.48Å; K126-S131 PolarHBondContact N-O 3.43Å; K126-W132 WeakPolarHBondContact CE-O 3.37Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.41Å; K126-T133 WeakPolarHBondContact CG-OG1 3.25Å
127E97.4Very high98.2Very high135 Ų13564.4 Ų64.463%0.63134%0.344SS*.THydrogen-bonded Turntrans-60.3-25.4-179.5-58.1-174.9-174.600113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.87Å; R110-E127 IonicContact NH1-OE1 3.63Å; R110-E127 PolarHBondContact NH1-OE1 3.47Å; R110-E127 IonicContact NH1-OE2 3.73Å; R110-E127 PolarHBondContact NH1-OE2 2.93Å; R110-E127 VanDerWaalsContact NH2-CD 3.3Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.01Å; R110-E127 PolarHBondContact NH2-OE1 3.15Å; E127-L129 PolarHBondContact O-N 3.44Å
128D97.7Very high98.1Very high79 Ų7964.7 Ų64.742%0.42235%0.348SS..THydrogen-bonded Turntrans-69.9-8.4175.366.311.6000113.8K126 R130 S131K126-D128 PolarHBondContact O-N 2.79Å; K126-D128 VanDerWaalsContact O-N 3.17Å; D128-R130 WeakPolarHBondContact O-CG 3.28Å; D128-R130 PolarHBondContact O-N 3.43Å; D128-R130 VanDerWaalsContact O-N 3.12Å; D128-R130 PolarHBondContact OD1-N 3.27Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 3.4Å; D128-S131 WeakPolarHBondContact OD2-CB 3.18Å; D128-S131 PolarHBondContact OD2-OG 3.42Å
129L98.1Very high98.1Very high5 Ų561.7 Ų61.73%0.02633%0.332CS..SBendtrans51.328.4-174.2-54.9-175.9000114F108 L125 K126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.08Å; F108-L129 HydrophobicContact CZ-CD1 3.71Å; L125-L129 HydrophobicContact CD2-CD2 3.67Å; L125-L129 HydrophobicContact CG-CD2 4.2Å; K126-L129 PolarHBondContact O-N 3.28Å; E127-L129 PolarHBondContact O-N 3.44Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CB 4.47Å; L129-R156 HydrophobicContact CD1-CG 3.9Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 3.99Å
130R97.6Very high98.2Very high177 Ų17761.6 Ų61.667%0.66832%0.315SS*.SBendtrans-132.5-33.5-175.6-71171.4-171.2-143.90.5112.1D128D128-R130 WeakPolarHBondContact O-CG 3.28Å; D128-R130 PolarHBondContact O-N 3.43Å; D128-R130 VanDerWaalsContact O-N 3.12Å; D128-R130 PolarHBondContact OD1-N 3.27Å
131S97.7Very high98.2Very high26 Ų2656.7 Ų56.718%0.18230%0.299CS..  trans-118.3161.3-175.872.10000112.4K126 D128K126-S131 WeakPolarHBondContact CB-O 3.41Å; K126-S131 VanDerWaalsContact CD-OG 3.23Å; K126-S131 WeakPolarHBondContact CD-OG 3.35Å; K126-S131 WeakPolarHBondContact CE-OG 3.43Å; K126-S131 WeakPolarHBondContact CG-O 3.48Å; K126-S131 PolarHBondContact N-O 3.43Å; D128-S131 PolarHBondContact OD1-N 2.9Å; D128-S131 PolarHBondContact OD1-OG 3.4Å; D128-S131 WeakPolarHBondContact OD2-CB 3.18Å; D128-S131 PolarHBondContact OD2-OG 3.42Å
132W98.8Very high98.2Very high1 Ų151.1 Ų51.10%0.00427%0.27CS..EExtended strand (participates in β ladder)trans-118142.9-174.6-60.593.2000111.8H113 I123 A124 L125 K126 K143 W146 V151 A152 L155H113-W132 AromaticContact CD2-CH2 3.84Å; H113-W132 AromaticContact CD2-CZ3 3.92Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.35Å; I123-W132 HydrophobicContact CD1-CE3 4.11Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.35Å; I123-W132 HydrophobicContact CG1-CE3 4Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.64Å; L125-W132 HydrophobicContact CD1-CD2 4.12Å; L125-W132 HydrophobicContact CD1-CE3 4.22Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.9Å; L125-W132 HydrophobicContact CD1-CZ3 4.17Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; K126-W132 WeakPolarHBondContact CE-O 3.37Å; W132-K143 HydrophobicContact CB-CD 4.07Å; W132-K143 HydrophobicContact CB-CG 3.97Å; W132-K143 WeakPolarHBondContact O-CE 3.45Å; W132-K143 PolarHBondContact O-NZ 3.3Å; W132-W146 HydrophobicContact CD2-CE3 4.1Å; W132-W146 AromaticContact CE2-CE3 3.87Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.06Å; W132-W146 HydrophobicContact CH2-CD2 4.48Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.42Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; W132-V151 HydrophobicContact CZ2-CB 4.39Å; W132-V151 HydrophobicContact CZ2-CG1 4.15Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å
133T98.6Very high98.1Very high72 Ų7252.7 Ų52.744%0.44228%0.277SS..EExtended strand (participates in β ladder)trans-102120.6165.3-60.10000108.1I123 A124 K126I123-T133 CarbonylContact C-O 3.6Å; I123-T133 WeakPolarHBondContact CA-O 3.33Å; I123-T133 WeakPolarHBondContact CG1-O 3.03Å; A124-T133 PolarHBondContact N-O 3.16Å; A124-T133 PolarHBondContact O-N 3.17Å; K126-T133 VanDerWaalsContact CE-OG1 3.25Å; K126-T133 WeakPolarHBondContact CE-OG1 3.41Å; K126-T133 WeakPolarHBondContact CG-OG1 3.25Å
134A98.6Very high98.1Very high17 Ų1758 Ų5814%0.1430%0.301CS..EExtended strand (participates in β ladder)trans-105.1134.917500000108.9A139 Q140 K143A134-A139 HydrophobicContact CB-CB 3.64Å; A134-Q140 HydrophobicContact CB-CG 4.32Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.18Å
135A98.4Very high98.1Very high60 Ų6062.6 Ų62.650%0.49632%0.317SS..SBendtrans-77.9-32.8-174.100000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.29Å; D121-A135 WeakPolarHBondContact O-CB 3.23Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.93Å
136D97.9Very high98.1Very high59 Ų5964.7 Ų64.732%0.31632%0.324SS..SBendtrans-150.3-173.3-178.767.219.3000112.8Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.41Å; Y84-D136 PolarHBondContact OH-OD2 3.01Å; D136-A138 VanDerWaalsContact C-N 3.34Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CB 3.28Å; D136-A138 PolarHBondContact OD1-N 3.24Å; D136-A139 WeakPolarHBondContact O-CB 2.99Å; D136-A139 PolarHBondContact O-N 3.34Å; D136-A139 PolarHBondContact OD1-N 3.19Å; D136-Q140 WeakPolarHBondContact O-CG 3.38Å; D136-Q140 PolarHBondContact O-N 2.97Å
137M96.9Very high98.1Very high154 Ų15463.9 Ų63.976%0.75932%0.321SS*.Hα-helixtrans-64.6-34.5-178.3-67.5-55.7-60.600113.5A139 Q140 T141M137-A139 VanDerWaalsContact C-N 3.33Å; M137-Q140 PolarHBondContact O-N 3.12Å; M137-T141 PolarHBondContact O-N 2.87Å
138A97.1Very high98.1Very high15 Ų1561.3 Ų61.312%0.12432%0.323CS..Hα-helixtrans-68.3-38.4175.600000110.4Y84 Y122 D136 T141Y84-A138 HydrophobicContact CD1-CB 4.16Å; Y84-A138 HydrophobicContact CE1-CB 3.57Å; Y84-A138 HydrophobicContact CE2-CB 4Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.3Å; Y122-A138 PolarHBondContact OH-O 2.97Å; D136-A138 VanDerWaalsContact C-N 3.34Å; D136-A138 PolarHBondContact O-N 3.17Å; D136-A138 WeakPolarHBondContact OD1-CB 3.28Å; D136-A138 PolarHBondContact OD1-N 3.24Å; A138-T141 WeakPolarHBondContact O-CB 3.19Å; A138-T141 PolarHBondContact O-N 2.83Å
139A98.4Very high98.1Very high0 Ų060.3 Ų60.30%033%0.326CS..Hα-helixtrans-66.2-32.9173.400000113.3Y122 A134 D136 M137 T141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.73Å; Y122-A139 HydrophobicContact CE2-CB 3.58Å; Y122-A139 HydrophobicContact CG-CB 4.33Å; Y122-A139 WeakPolarHBondContact O-CB 3.46Å; A134-A139 HydrophobicContact CB-CB 3.64Å; D136-A139 WeakPolarHBondContact O-CB 2.99Å; D136-A139 PolarHBondContact O-N 3.34Å; D136-A139 PolarHBondContact OD1-N 3.19Å; M137-A139 VanDerWaalsContact C-N 3.33Å; A139-T141 PolarHBondContact O-N 2.86Å; A139-T142 PolarHBondContact O-N 2.83Å; A139-K143 PolarHBondContact O-N 2.87Å
140Q98.5Very high98.1Very high58 Ų5865.2 Ų65.227%0.27135%0.349SS..Hα-helixtrans-59.7-35.6174.3-67.1-62.9-19.400112A134 D136 M137 T142 K143 H144A134-Q140 HydrophobicContact CB-CG 4.32Å; D136-Q140 WeakPolarHBondContact O-CG 3.38Å; D136-Q140 PolarHBondContact O-N 2.97Å; M137-Q140 PolarHBondContact O-N 3.12Å; Q140-T142 PolarHBondContact O-N 3.26Å; Q140-K143 WeakPolarHBondContact O-CB 3.32Å; Q140-K143 PolarHBondContact O-N 2.79Å; Q140-H144 PolarHBondContact O-CD2 3.08Å; Q140-H144 PolarHBondContact O-N 3.41Å
141T97.7Very high98.1Very high61 Ų6158.2 Ų58.237%0.37433%0.325SS..Hα-helixtrans-63.4-43.4177-61.30000111.3Y83 M137 A138 A139 K145Y83-T141 HydrophobicContact CE1-CG2 4.18Å; Y83-T141 HydrophobicContact CE2-CG2 4.15Å; M137-T141 PolarHBondContact O-N 2.87Å; A138-T141 WeakPolarHBondContact O-CB 3.19Å; A138-T141 PolarHBondContact O-N 2.83Å; A139-T141 PolarHBondContact O-N 2.86Å; T141-K145 WeakPolarHBondContact O-CG 3.42Å; T141-K145 PolarHBondContact O-N 3.42Å
142T98.1Very high98.1Very high17 Ų1757.4 Ų57.410%0.10432%0.32CS..Hα-helixtrans-66.4-43.1174.9-670000111.6Y122 I123 A139 Q140 H144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.35Å; Y122-T142 PolarHBondContact OH-OG1 3.38Å; I123-T142 HydrophobicContact CD1-CG2 4.12Å; A139-T142 PolarHBondContact O-N 2.83Å; Q140-T142 PolarHBondContact O-N 3.26Å; T142-H144 PolarHBondContact O-N 3.23Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 WeakPolarHBondContact O-CB 3.46Å; T142-W146 PolarHBondContact O-N 3.04Å
143K98.6Very high98.1Very high41 Ų4162.2 Ų62.218%0.17834%0.343CS..Hα-helixtrans-53.7-51.8176.3173.2173.6173.2-175.60111.8I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.83Å; W132-K143 HydrophobicContact CB-CD 4.07Å; W132-K143 HydrophobicContact CB-CG 3.97Å; W132-K143 WeakPolarHBondContact O-CE 3.45Å; W132-K143 PolarHBondContact O-NZ 3.3Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.18Å; A139-K143 PolarHBondContact O-N 2.87Å; Q140-K143 WeakPolarHBondContact O-CB 3.32Å; Q140-K143 PolarHBondContact O-N 2.79Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.84Å; K143-W146 PolarHBondContact O-N 3.23Å; K143-E147 WeakPolarHBondContact CE-OE1 3.34Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 2.76Å; K143-E147 WeakPolarHBondContact O-CB 3.46Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.35Å
144H98.4Very high98Very high116 Ų11665.5 Ų65.554%0.53735%0.353SS..Hα-helixtrans-61.1-40.1179.7-69.3-43.4000112.8Q140 T142 E147 A148Q140-H144 PolarHBondContact O-CD2 3.08Å; Q140-H144 PolarHBondContact O-N 3.41Å; T142-H144 PolarHBondContact O-N 3.23Å; H144-E147 IonicContact ND1-OE2 3.8Å; H144-A148 WeakPolarHBondContact O-CB 3.15Å; H144-A148 PolarHBondContact O-N 3.48Å
145K97.9Very high98Very high123 Ų12365.7 Ų65.754%0.53535%0.352SS..Hα-helixtrans-62.3-44.4175.2-72.2178.2176.4-175.60111.8Y83 T141 T142 K143 A149Y83-K145 PolarHBondContact OH-NZ 2.96Å; T141-K145 WeakPolarHBondContact O-CG 3.42Å; T141-K145 PolarHBondContact O-N 3.42Å; T142-K145 PolarHBondContact O-N 3.45Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.84Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.48Å
146W98.3Very high98Very high53 Ų5366 Ų6620%0.20134%0.34CS..Hα-helixtrans-72.3-34.9-178.1-7611.4000113.2Y115 I123 W132 T142 K143 A149 H150 V151Y115-W146 AromaticContact CD2-CH2 3.89Å; Y115-W146 HydrophobicContact CD2-CH2 3.89Å; Y115-W146 AromaticContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CH2 3.59Å; Y115-W146 HydrophobicContact CE2-CZ2 4.44Å; Y115-W146 HydrophobicContact CE2-CZ3 4.47Å; I123-W146 HydrophobicContact CD1-CE3 4.15Å; I123-W146 HydrophobicContact CD1-CZ3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 4.31Å; I123-W146 HydrophobicContact CG2-CZ3 4.03Å; W132-W146 HydrophobicContact CD2-CE3 4.1Å; W132-W146 AromaticContact CE2-CE3 3.87Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.06Å; W132-W146 HydrophobicContact CH2-CD2 4.48Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 AromaticContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CH2-CZ3 3.31Å; W132-W146 HydrophobicContact CZ2-CD2 4.42Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.35Å; W132-W146 HydrophobicContact CZ3-CZ3 3.35Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 4.06Å; T142-W146 WeakPolarHBondContact O-CB 3.46Å; T142-W146 PolarHBondContact O-N 3.04Å; K143-W146 PolarHBondContact O-N 3.23Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.38Å; W146-H150 PolarHBondContact O-N 2.73Å; W146-H150 VanDerWaalsContact O-N 3.1Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.98Å; W146-V151 HydrophobicContact CD2-CG1 4.3Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.2Å; W146-V151 HydrophobicContact CG-CG1 4.43Å; W146-V151 HydrophobicContact CG-CG2 3.96Å; W146-V151 PolarHBondContact O-N 3.25Å
147E98.4Very high98Very high73 Ų7366.2 Ų66.234%0.34135%0.35SS..Hα-helixtrans-65.2-47.4172.3-73.4174.9160.200110.8K143 H144 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.34Å; K143-E147 HydrophobicContact CG-CG 4.29Å; K143-E147 IonicContact NZ-OE1 2.76Å; K143-E147 WeakPolarHBondContact O-CB 3.46Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.35Å; H144-E147 IonicContact ND1-OE2 3.8Å; E147-A149 PolarHBondContact O-N 3.14Å; E147-H150 PolarHBondContact O-N 3.41Å; E147-H150 VanDerWaalsContact O-N 3.1Å
148A98.3Very high98Very high81 Ų8162.5 Ų62.567%0.66933%0.328SS*.Hα-helixtrans-62.7-31.5176.900000113.1H144 H150H144-A148 WeakPolarHBondContact O-CB 3.15Å; H144-A148 PolarHBondContact O-N 3.48Å; A148-H150 PolarHBondContact O-CD2 3.42Å
149A98.1Very high98.1Very high58 Ų5861.8 Ų61.848%0.47932%0.322SS..THydrogen-bonded Turntrans-90.65.7177.400000113.9K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.48Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 3.38Å; E147-A149 PolarHBondContact O-N 3.14Å; A149-V151 HydrophobicContact CB-CG2 3.99Å; A149-V151 PolarHBondContact O-N 2.86Å; A149-V151 VanDerWaalsContact O-N 3.15Å
150H97.4Very high98.1Very high108 Ų10866.1 Ų66.150%0.534%0.342SS..THydrogen-bonded Turntrans53.633.3179.9-62.6-93.8000114.2W146 E147 A148 A152 E153W146-H150 PolarHBondContact O-N 2.73Å; W146-H150 VanDerWaalsContact O-N 3.1Å; E147-H150 PolarHBondContact O-N 3.41Å; E147-H150 VanDerWaalsContact O-N 3.1Å; A148-H150 PolarHBondContact O-CD2 3.42Å; H150-A152 PolarHBondContact O-N 3.15Å; H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CE1-OE1 3.89Å; H150-E153 IonicContact CG-OE1 3.7Å; H150-E153 IonicContact ND1-OE1 2.89Å; H150-E153 PolarHBondContact ND1-OE1 2.83Å; H150-E153 WeakPolarHBondContact O-CB 3.43Å; H150-E153 PolarHBondContact O-N 3.02Å
151V98.2Very high98.1Very high30 Ų3064.6 Ų64.618%0.18234%0.342CS..Hα-helixtrans-60-33.7-175.3175.60000111.9W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CZ2-CB 4.39Å; W132-V151 HydrophobicContact CZ2-CG1 4.15Å; W146-V151 HydrophobicContact CB-CB 4.03Å; W146-V151 HydrophobicContact CB-CG2 3.98Å; W146-V151 HydrophobicContact CD2-CG1 4.3Å; W146-V151 HydrophobicContact CE3-CG1 4.46Å; W146-V151 HydrophobicContact CG-CB 4.2Å; W146-V151 HydrophobicContact CG-CG1 4.43Å; W146-V151 HydrophobicContact CG-CG2 3.96Å; W146-V151 PolarHBondContact O-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 3.99Å; A149-V151 PolarHBondContact O-N 2.86Å; A149-V151 VanDerWaalsContact O-N 3.15Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 3.25Å; V151-Q154 PolarHBondContact O-N 2.91Å; V151-L155 HydrophobicContact CG1-CD1 3.89Å; V151-L155 HydrophobicContact CG1-CG 4.22Å; V151-L155 WeakPolarHBondContact O-CG 3.4Å; V151-L155 PolarHBondContact O-N 3.09Å
152A98.4Very high98Very high8 Ų864.3 Ų64.37%0.06634%0.34CS..Hα-helixtrans-59.7-34.317800000112.7L125 W132 H150 L155 R156L125-A152 HydrophobicContact CD1-CB 4.02Å; W132-A152 HydrophobicContact CZ2-CB 4.23Å; H150-A152 PolarHBondContact O-N 3.15Å; A152-L155 PolarHBondContact O-N 3.22Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.3Å; A152-R156 PolarHBondContact O-N 2.84Å
153E97.8Very high98.1Very high103 Ų10363.5 Ų63.548%0.48134%0.335SS..Hα-helixtrans-68.7-41.5-179.7-63.7176.7-155.800111.8H150 V151 R156 A157H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CE1-OE1 3.89Å; H150-E153 IonicContact CG-OE1 3.7Å; H150-E153 IonicContact ND1-OE1 2.89Å; H150-E153 PolarHBondContact ND1-OE1 2.83Å; H150-E153 WeakPolarHBondContact O-CB 3.43Å; H150-E153 PolarHBondContact O-N 3.02Å; V151-E153 VanDerWaalsContact C-N 3.25Å; V151-E153 PolarHBondContact O-N 3.25Å; E153-R156 PolarHBondContact O-N 3.02Å; E153-A157 PolarHBondContact O-N 2.84Å
154Q96.7Very high98Very high140 Ų14061.9 Ų61.965%0.65433%0.329SS*.Hα-helixtrans-65-43.1175.7-62179.41.500111.2V151 A157 Y158V151-Q154 PolarHBondContact O-N 2.91Å; Q154-A157 PolarHBondContact O-N 2.98Å; Q154-Y158 PolarHBondContact O-N 2.66Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L97.9Very high98Very high22 Ų2262.4 Ų62.412%0.11533%0.332CS..Hα-helixtrans-65.8-41.2176.9-69.6175.1000111.7H113 L125 W132 V151 A152 A157 Y158 L159H113-L155 HydrophobicContact CB-CD1 4.27Å; H113-L155 VanDerWaalsContact CE1-CD2 3.46Å; H113-L155 WeakPolarHBondContact CE1-CD2 3.39Å; L125-L155 HydrophobicContact CD2-CB 4.33Å; L125-L155 HydrophobicContact CD2-CD1 4.5Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å; V151-L155 HydrophobicContact CG1-CD1 3.89Å; V151-L155 HydrophobicContact CG1-CG 4.22Å; V151-L155 WeakPolarHBondContact O-CG 3.4Å; V151-L155 PolarHBondContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.22Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.3Å; L155-Y158 PolarHBondContact O-N 2.86Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.26Å; L155-L159 PolarHBondContact O-N 3.33Å
156R98.3Very high98Very high66 Ų6659.2 Ų59.225%0.24932%0.316CS..Hα-helixtrans-58-46.9174.9-175.1177.171.7-154.2-0.6111.1L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CB 4.47Å; L129-R156 HydrophobicContact CD1-CG 3.9Å; A152-R156 VanDerWaalsContact O-CB 3.3Å; A152-R156 WeakPolarHBondContact O-CB 3.3Å; A152-R156 PolarHBondContact O-N 2.84Å; E153-R156 PolarHBondContact O-N 3.02Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.44Å; R156-L159 PolarHBondContact O-N 3.32Å; R156-E160 WeakPolarHBondContact CD-OE1 3.49Å; R156-E160 HydrophobicContact CG-CG 3.98Å; R156-E160 WeakPolarHBondContact CG-OE1 3.46Å; R156-E160 WeakPolarHBondContact CG-OE2 3.5Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.18Å
157A98.1Very high98Very high64 Ų6456.7 Ų56.753%0.52931%0.307SS..Hα-helixtrans-58.4-41.7177.700000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.84Å; Q154-A157 PolarHBondContact O-N 2.98Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.3Å; A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.15Å
158Y97.8Very high97.8Very high75 Ų7558.7 Ų58.729%0.29431%0.311SS..Iπ-helixtrans-66-46.6174.2169.2-99.5000112.5Q154 L155 R156 T162 C163Q154-Y158 PolarHBondContact O-N 2.66Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 2.86Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.44Å; Y158-T162 HydrophobicContact CD2-CG2 4.06Å; Y158-T162 HydrophobicContact CE2-CG2 4.03Å; Y158-T162 PolarHBondContact O-N 3.22Å; Y158-C163 HydrophobicContact CD1-CB 4.49Å; Y158-C163 HydrophobicContact CE1-CB 4.07Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 2.95Å
159L98.5Very high97.7Very high0 Ų060.4 Ų60.40%030%0.3CS..Iπ-helixtrans-70.4-41-173.2-69.9170.9000112.7G99 F108 L125 L129 L155 R156G99-L159 WeakPolarHBondContact O-CD2 3.26Å; F108-L159 WeakPolarHBondContact CD2-O 3.12Å; F108-L159 HydrophobicContact CE2-CB 4.48Å; F108-L159 WeakPolarHBondContact CE2-O 3.42Å; L125-L159 HydrophobicContact CD2-CD1 3.87Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.44Å; L155-L159 WeakPolarHBondContact O-CG 3.26Å; L155-L159 PolarHBondContact O-N 3.33Å; R156-L159 PolarHBondContact O-N 3.32Å
160E98.2Very high97.6Very high92 Ų9257.7 Ų57.743%0.4328%0.277SS..Iπ-helixtrans-80.8-27.2179.6-66.8178.617000112.7F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.06Å; F108-E160 HydrophobicContact CD2-CG 4.37Å; F108-E160 HydrophobicContact CE1-CG 3.97Å; F108-E160 HydrophobicContact CE2-CG 4.28Å; F108-E160 HydrophobicContact CG-CG 4.26Å; F108-E160 HydrophobicContact CZ-CG 4.1Å; L129-E160 HydrophobicContact CD1-CG 3.99Å; R156-E160 WeakPolarHBondContact CD-OE1 3.49Å; R156-E160 HydrophobicContact CG-CG 3.98Å; R156-E160 WeakPolarHBondContact CG-OE1 3.46Å; R156-E160 WeakPolarHBondContact CG-OE2 3.5Å; R156-E160 WeakPolarHBondContact O-CB 3.36Å; R156-E160 PolarHBondContact O-N 3.18Å
161G97.9Very high97.5Very high25 Ų2552.5 Ų52.526%0.25825%0.254SS..Iπ-helixtrans-105.1-91.7-178.500000112.6A157 C163 V164 E165A157-G161 PolarHBondContact O-N 2.89Å; A157-G161 VanDerWaalsContact O-N 3.15Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.08Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 WeakPolarHBondContact O-CB 3.48Å; G161-V164 PolarHBondContact O-N 2.97Å; G161-E165 PolarHBondContact O-N 3.04Å
162T97.5Very high97.3Very high56 Ų5656.6 Ų56.634%0.34427%0.271SS..Iπ-helixtrans-53.4-40.5-169.9-55.80000113.6Y158 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.06Å; Y158-T162 HydrophobicContact CE2-CG2 4.03Å; Y158-T162 PolarHBondContact O-N 3.22Å; T162-E165 PolarHBondContact O-N 3.26Å; T162-W166 PolarHBondContact O-N 3.19Å
163C98.3Very high97.1Very high0 Ų058 Ų580%028%0.277CS..Hα-helixtrans-61.5-45.4177.7-175.70000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.15Å; M4-C163 VanDerWaalsContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-O 3.26Å; M4-C163 WeakPolarHBondContact CE-SG 3.49Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.47Å; C100-C163 PolarHBondContact N-SG 3.15Å; C100-C163 VanDerWaalsContact N-SG 3.36Å; C100-C163 WeakPolarHBondContact SG-CB 3.49Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.29Å; Y158-C163 HydrophobicContact CD1-CB 4.49Å; Y158-C163 HydrophobicContact CE1-CB 4.07Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 2.95Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.08Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-W166 PolarHBondContact O-N 2.7Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 3.2Å
164V98.3Very high96.8Very high7 Ų753.2 Ų53.24%0.04226%0.255CS..Hα-helixtrans-65.5-41.7178.41740000111.1V102 F108 G161 L167 R168V102-V164 HydrophobicContact CG1-CB 4.39Å; V102-V164 HydrophobicContact CG1-CG1 3.88Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; F108-V164 HydrophobicContact CB-CG2 4.09Å; F108-V164 HydrophobicContact CD2-CG2 3.81Å; F108-V164 HydrophobicContact CG-CG2 4.44Å; G161-V164 WeakPolarHBondContact O-CB 3.48Å; G161-V164 PolarHBondContact O-N 2.97Å; V164-L167 PolarHBondContact O-N 3.42Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.15Å
165E97.8Very high96.4Very high127 Ų12751.4 Ų51.459%0.59325%0.245SC*.Hα-helixtrans-60.4-47.7176.9-68.9172.2169.900111.9G161 T162 R168 R169G161-E165 PolarHBondContact O-N 3.04Å; T162-E165 PolarHBondContact O-N 3.26Å; E165-R168 PolarHBondContact O-N 3.29Å; E165-R169 PolarHBondContact O-N 3.44Å; E165-R169 VanDerWaalsContact O-N 3.07Å
166W97.5Very high95.7Very high56 Ų5658 Ų5821%0.21228%0.275CS..Hα-helixtrans-66.5-42177.5-81.8108.8000112.6M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.04Å; M4-W166 HydrophobicContact SD-CB 4.32Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.49Å; Y58-W166 AromaticContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CD2-CZ3 3.75Å; Y58-W166 HydrophobicContact CE2-CE3 4.26Å; Y58-W166 AromaticContact CE2-CH2 3.8Å; Y58-W166 HydrophobicContact CE2-CH2 3.8Å; Y58-W166 AromaticContact CE2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CZ3 3.59Å; T162-W166 PolarHBondContact O-N 3.19Å; C163-W166 PolarHBondContact O-N 2.7Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.03Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; 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 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.87Å; W166-Y170 HydrophobicContact CZ3-CE1 3.87Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.29Å
167L97.9Very high95Very high0 Ų059 Ų590%029%0.289CS..Hα-helixtrans-58.5-44.6176.5176.751.5000111.3H2 S3 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.43Å; S3-L167 WeakPolarHBondContact O-CD1 3.39Å; M4-L167 HydrophobicContact CB-CB 4.16Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.22Å; M4-L167 HydrophobicContact CB-CG 4.35Å; V27-L167 HydrophobicContact CG1-CD1 3.78Å; V27-L167 HydrophobicContact CG2-CD1 4.39Å; V102-L167 HydrophobicContact CB-CD2 4.46Å; V102-L167 HydrophobicContact CG1-CD2 4.01Å; V102-L167 HydrophobicContact CG2-CD2 3.77Å; V102-L167 HydrophobicContact CG2-CG 4.4Å; C163-L167 WeakPolarHBondContact O-CB 3.45Å; C163-L167 PolarHBondContact O-N 3.2Å; V164-L167 PolarHBondContact O-N 3.42Å; L167-R169 PolarHBondContact O-N 2.96Å; L167-Y170 PolarHBondContact O-N 3.07Å; L167-L171 HydrophobicContact CD1-CD1 3.54Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 3.82Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CD1 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.3Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 2.93Å
168R95.9Very high94.1Very high115 Ų11557 Ų5743%0.43427%0.27SS..Hα-helixtrans-60.8-44.3175.1-72.1174.4-178-179.22.1112.1W106 V164 E165 W166 L171 E172W106-R168 HydrophobicContact CE3-CG 4.13Å; W106-R168 PolarHBondContact O-NE 3.05Å; W106-R168 PolarHBondContact O-NH2 2.89Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.15Å; E165-R168 PolarHBondContact O-N 3.29Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.03Å; R168-L171 PolarHBondContact O-N 2.93Å; R168-E172 PolarHBondContact O-N 3.17Å
169R95.8Very high93.1Very high116 Ų11656.2 Ų56.244%0.43827%0.268SS..Hα-helixtrans-60.9-46.7177.2179.1173.7174157.76.5111.9E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.4Å; E54-R169 VanDerWaalsContact OE1-CZ 3.25Å; E54-R169 IonicContact OE1-NE 3.32Å; E54-R169 PolarHBondContact OE1-NE 3.48Å; E54-R169 IonicContact OE1-NH2 2.9Å; E54-R169 PolarHBondContact OE1-NH2 2.94Å; E54-R169 IonicContact OE2-CZ 2.73Å; E54-R169 IonicContact OE2-NE 3.79Å; E54-R169 IonicContact OE2-NH2 3.29Å; E54-R169 PolarHBondContact OE2-NH2 3.45Å; E165-R169 PolarHBondContact O-N 3.44Å; E165-R169 VanDerWaalsContact O-N 3.07Å; W166-R169 PolarHBondContact O-N 2.92Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 2.96Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.47Å; R169-E172 PolarHBondContact O-N 3.31Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-OD1 3.19Å
170Y96.3Very high91.7Very high1 Ų166 Ų660%0.00431%0.305CS..Hα-helixtrans-66.1-35.7179.3-62.5-29.2000112.8M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-Y170 HydrophobicContact SD-CD2 3.69Å; M4-Y170 HydrophobicContact SD-CE2 3.52Å; M4-Y170 VanDerWaalsContact SD-CE2 3.52Å; V27-Y170 HydrophobicContact CG2-CD2 3.89Å; V27-Y170 HydrophobicContact CG2-CG 4.33Å; F32-Y170 AromaticContact CE2-CD2 3.97Å; F32-Y170 HydrophobicContact CE2-CD2 3.97Å; F32-Y170 HydrophobicContact CE2-CE1 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.54Å; F32-Y170 HydrophobicContact CE2-CE2 3.54Å; F32-Y170 AromaticContact CE2-CZ 3.75Å; F32-Y170 AromaticContact CZ-CD2 3.96Å; F32-Y170 HydrophobicContact CZ-CD2 3.96Å; F32-Y170 AromaticContact CZ-CE2 3.55Å; F32-Y170 HydrophobicContact CZ-CE2 3.55Å; W50-Y170 HydrophobicContact CH2-CG 4.39Å; W50-Y170 HydrophobicContact CZ3-CD1 4.09Å; W50-Y170 AromaticContact CZ3-CG 4Å; W50-Y170 HydrophobicContact CZ3-CG 4Å; I51-Y170 HydrophobicContact CD1-CD1 3.64Å; I51-Y170 HydrophobicContact CD1-CE1 3.46Å; I51-Y170 VanDerWaalsContact CD1-CE1 3.46Å; Y58-Y170 HydrophobicContact CE2-CE1 4.13Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.46Å; Y58-Y170 PolarHBondContact OH-OH 3.13Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; 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 4.3Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 AromaticContact CZ3-CE1 3.87Å; W166-Y170 HydrophobicContact CZ3-CE1 3.87Å; W166-Y170 VanDerWaalsContact O-CD2 3.31Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 VanDerWaalsContact O-CG 3.26Å; W166-Y170 PolarHBondContact O-N 3.29Å; L167-Y170 PolarHBondContact O-N 3.07Å; Y170-N173 PolarHBondContact O-N 3.22Å; Y170-G174 PolarHBondContact O-N 3.28Å
171L95.1Very high89.3Confident0 Ų071.7 Ų71.70%035%0.347CS..Hα-helixtrans-69-33.5175-75164.7000112.9H2 V27 W106 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.4Å; H2-L171 VanDerWaalsContact CB-CD1 3.4Å; H2-L171 HydrophobicContact CB-CD2 4.29Å; H2-L171 HydrophobicContact CB-CG 4.47Å; H2-L171 VanDerWaalsContact CG-CD1 3.47Å; V27-L171 HydrophobicContact CG1-CD2 3.81Å; V27-L171 HydrophobicContact CG1-CG 4.08Å; W106-L171 HydrophobicContact CH2-CB 4.45Å; W106-L171 HydrophobicContact CH2-CD1 4.13Å; W106-L171 HydrophobicContact CZ3-CB 4.35Å; W106-L171 HydrophobicContact CZ3-CD1 3.53Å; L167-L171 HydrophobicContact CD1-CD1 3.54Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 3.82Å; L167-L171 WeakPolarHBondContact O-CB 3.49Å; L167-L171 WeakPolarHBondContact O-CD1 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.3Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 2.93Å; R168-L171 PolarHBondContact O-N 2.93Å; R169-L171 VanDerWaalsContact C-N 3.33Å; R169-L171 PolarHBondContact O-N 3.47Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 2.85Å; L171-K175 PolarHBondContact O-N 3.02Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å; L171-Q179 PolarHBondContact O-NE2 3.5Å
172E93.9Very high88.9Confident116 Ų11674.1 Ų74.154%0.54235%0.351SS..Hα-helixtrans-69.9-45.2171.9-169.560.7-152.500110.9R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.17Å; R169-E172 PolarHBondContact O-N 3.31Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.18Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 2.87Å; E172-K175 IonicContact OE1-NZ 3.93Å
173N93.1Very high88.4Confident37 Ų3775 Ų7520%0.19835%0.352CS..Hα-helixtrans-57.1-44.7175.7-69.3-2.3000111.9W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CE3-CB 4.14Å; Q53-N173 PolarHBondContact NE2-ND2 2.97Å; Q53-N173 PolarHBondContact NE2-OD1 3.44Å; E54-N173 PolarHBondContact OE1-ND2 3.31Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.48Å; R169-N173 PolarHBondContact O-OD1 3.19Å; Y170-N173 PolarHBondContact O-N 3.22Å
174G91.3Very high87.9Confident2 Ų279.2 Ų79.22%0.02137%0.371CS..THydrogen-bonded Turntrans-95.212.2-176.300000114.8Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.28Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 3.18Å; G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.37Å; G174-E176 VanDerWaalsContact O-N 3.1Å; G174-T177 CarbonylContact O-C 3.44Å; G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 3.1Å; G174-T177 PolarHBondContact O-OG1 3.31Å; G174-L178 PolarHBondContact O-N 3.47Å
175K89.1Confident87.3Confident103 Ų10383.4 Ų83.445%0.44839%0.39SS..Hα-helixtrans-49-43.8-168.6-174175.2-172.8170.10114.3L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 2.85Å; L171-K175 PolarHBondContact O-N 3.02Å; E172-K175 WeakPolarHBondContact O-CB 3.35Å; E172-K175 PolarHBondContact O-N 2.87Å; E172-K175 IonicContact OE1-NZ 3.93Å; K175-T177 PolarHBondContact O-N 3.1Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.89Å
176E84.3Confident86.6Confident160 Ų16080.7 Ų80.775%0.74838%0.378SS*.Hα-helixtrans-68.3-18.9-179.6-61.8-171.6167.700114.2G174 R180G174-E176 VanDerWaalsContact C-N 3.28Å; G174-E176 PolarHBondContact O-N 3.37Å; G174-E176 VanDerWaalsContact O-N 3.1Å; E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 2.83Å
177T82.3Confident85.9Confident88 Ų8882.3 Ų82.354%0.5439%0.389SS..Hα-helixtrans-110.8-40.4-176.257.10000113.1W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.27Å; G174-T177 CarbonylContact O-C 3.44Å; G174-T177 WeakPolarHBondContact O-CA 3.42Å; G174-T177 PolarHBondContact O-N 3.1Å; G174-T177 PolarHBondContact O-OG1 3.31Å; K175-T177 PolarHBondContact O-N 3.1Å
178L80.1Confident85.1Confident22 Ų2288.2 Ų88.212%0.11542%0.417CS..Hα-helixtrans-87.3-26.2-174.4-62.5173.5000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.44Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.35Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.32Å; L171-L178 HydrophobicContact CD2-CB 4.21Å; L171-L178 HydrophobicContact CD2-CD1 4.12Å; G174-L178 PolarHBondContact O-N 3.47Å
179Q76.8Confident84.2Confident58 Ų5886.2 Ų86.227%0.27142%0.415SS..SBendtrans-107.712.8-176.7-57.6-179.212.100113.1L171 K175 T181L171-Q179 PolarHBondContact O-NE2 3.5Å; K175-Q179 WeakPolarHBondContact O-CB 3.34Å; K175-Q179 PolarHBondContact O-N 2.89Å; Q179-T181 PolarHBondContact O-N 3.03Å
180R67.8Low83.3Confident205 Ų20583.7 Ų83.777%0.77441%0.413SS*.  trans-67.2104.9168.6-86.1179.5176178.62108.5E176E176-R180 WeakPolarHBondContact O-CD 3.31Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.46Å; E176-R180 PolarHBondContact O-NE 2.83Å
181T49.1Very low82.1Confident212 Ų21291.2 Ų91.2100%1.30145%0.451SS*.  trans-86.60167.57.80000109.8Q179Q179-T181 PolarHBondContact O-N 3.03Å

Retrieved 181 of 181 residues in 148.1 ms (Link to these results)

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