A0A060VCY5_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A060VCY5, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 340 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
1S93.2Very high97.9Very high104 Ų10437.5 Ų37.573%0.72721%0.207SC*.  0166.10340000107.7V102S1-V102 VanDerWaalsContact CB-O 3.27Å; S1-V102 WeakPolarHBondContact CB-O 3.43Å
2H96.8Very high97.9Very high42 Ų4235.8 Ų35.819%0.19420%0.199CC..EExtended strand (participates in β ladder)trans-134.8159.8-173.5-62.2-70.5000112.1D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.31Å; H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 2.76Å; H2-D28 IonicContact CG-OD2 2.76Å; H2-D28 IonicContact ND1-OD2 3.6Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.32Å; H2-V102 HydrophobicContact CB-CG2 3.96Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 VanDerWaalsContact N-O 3.1Å; H2-V102 PolarHBondContact O-N 3.4Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å
3S97.8Very high97.7Very high19 Ų1938.4 Ų38.413%0.13320%0.204CC..EExtended strand (participates in β ladder)trans-141.3147.9-176.261.20000110.9V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.47Å; S3-D28 PolarHBondContact N-OD1 3.34Å; S3-D28 PolarHBondContact O-N 2.99Å; S3-D28 PolarHBondContact OG-OD1 3.4Å; S3-C100 WeakPolarHBondContact CA-O 3.38Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M98.5Very high97.3Very high0 Ų039.4 Ų39.40%021%0.214CC..EExtended strand (participates in β ladder)trans-122.9124.3165.2179.5173.560.200107.9Y6 S26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.01Å; M4-Y6 HydrophobicContact CG-CE2 3.97Å; M4-Y6 HydrophobicContact SD-CE2 3.77Å; M4-S26 WeakPolarHBondContact CA-O 3.32Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.24Å; M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.5Å; M4-C100 PolarHBondContact N-O 2.96Å; M4-C100 PolarHBondContact O-N 3.29Å; M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.43Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; M4-Y170 HydrophobicContact SD-CD2 3.81Å; M4-Y170 HydrophobicContact SD-CE2 3.49Å; M4-Y170 WeakPolarHBondContact SD-CE2 3.35Å
5R98.4Very high96.8Very high49 Ų4942.9 Ų42.919%0.18526%0.263CS..EExtended strand (participates in β ladder)trans-129.7134.7-177.2-54.1-63.4-178.775.13.3110.2F7 G25 S26 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.62Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; R5-S26 PolarHBondContact N-O 2.93Å; R5-S26 PolarHBondContact O-N 3.45Å; R5-Y98 WeakPolarHBondContact CA-O 3.4Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 VanDerWaalsContact CZ-OD1 3.29Å; R5-D101 IonicContact CZ-OD2 3.79Å; R5-D101 IonicContact NE-OD1 3.4Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 3.14Å; R5-D101 PolarHBondContact NH2-OD1 2.73Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 3.05Å; R5-Y112 VanDerWaalsContact NH2-CE2 3.33Å
6Y98.6Very high96.6Very high5 Ų553.8 Ų53.82%0.0230%0.298CS..EExtended strand (participates in β ladder)trans-112.1135.8170.8-68.3-86.7000109.5M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.01Å; M4-Y6 HydrophobicContact CG-CE2 3.97Å; M4-Y6 HydrophobicContact SD-CE2 3.77Å; Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.05Å; Y6-F32 AromaticContact CZ-CZ 3.93Å; Y6-V33 HydrophobicContact CE1-CG2 4.2Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.46Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.25Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.9Å; Y6-Y98 PolarHBondContact O-N 3.18Å
7F98.7Very high96.3Very high92 Ų9254.2 Ų54.240%0.40432%0.317SS..EExtended strand (participates in β ladder)trans-123.4117.3179.8-58.3-93.5000108.7R5 A23 V24 I96 M97R5-F7 HydrophobicContact CB-CD2 4.45Å; R5-F7 HydrophobicContact CB-CE2 3.62Å; R5-F7 HydrophobicContact CB-CZ 3.93Å; F7-A23 WeakPolarHBondContact O-CA 3.49Å; F7-V24 PolarHBondContact N-O 2.93Å; F7-V24 PolarHBondContact O-N 3.5Å; F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.33Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.06Å
8F98.7Very high96.1Very high7 Ų757.2 Ų57.23%0.03133%0.327CS..EExtended strand (participates in β ladder)trans-108.7148173.2-52-27000110F21 I22 A23 V66 Q69 Q95 I96 Y98F8-F21 HydrophobicContact CB-CE2 4.04Å; F8-F21 HydrophobicContact CB-CZ 4.05Å; F8-F21 HydrophobicContact CD1-CZ 4.1Å; F8-F21 HydrophobicContact CD2-CE2 4.41Å; F8-F21 HydrophobicContact CD2-CZ 4.18Å; F8-F21 HydrophobicContact CG-CE2 4.24Å; F8-F21 AromaticContact CG-CZ 3.87Å; F8-F21 HydrophobicContact CG-CZ 3.87Å; F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.42Å; F8-A23 HydrophobicContact CD1-CB 3.32Å; F8-A23 HydrophobicContact CE1-CB 3.52Å; F8-A23 HydrophobicContact CG-CB 4.39Å; F8-V66 HydrophobicContact CE1-CG1 4.41Å; F8-V66 HydrophobicContact CZ-CG1 4.47Å; F8-Q69 HydrophobicContact CD2-CG 3.62Å; F8-Q69 HydrophobicContact CE2-CB 4.25Å; F8-Q69 HydrophobicContact CE2-CG 3.65Å; F8-Q95 WeakPolarHBondContact O-CA 3.45Å; F8-I96 HydrophobicContact CB-CB 4.24Å; F8-I96 HydrophobicContact CD2-CB 4.49Å; F8-I96 HydrophobicContact CD2-CD1 4.48Å; F8-I96 PolarHBondContact N-O 2.96Å; F8-I96 PolarHBondContact O-N 2.9Å; F8-Y98 HydrophobicContact CD2-CE1 4.17Å; F8-Y98 HydrophobicContact CE1-CE1 4.19Å; F8-Y98 HydrophobicContact CE2-CD1 4.48Å; F8-Y98 AromaticContact CE2-CE1 3.5Å; F8-Y98 HydrophobicContact CE2-CE1 3.5Å; F8-Y98 VanDerWaalsContact CE2-CE1 3.5Å; F8-Y98 AromaticContact CZ-CE1 3.53Å; F8-Y98 HydrophobicContact CZ-CE1 3.53Å; F8-Y98 AromaticContact CZ-CZ 3.9Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.44Å
9T98.8Very high96.2Very high45 Ų4555.5 Ų55.528%0.27632%0.319SS..EExtended strand (participates in β ladder)trans-145.7124.1176.8-61.10000110.1V11 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 4.2Å; T9-I22 PolarHBondContact N-O 3.32Å; T9-I22 PolarHBondContact O-N 3Å; T9-T93 HydrophobicContact CG2-CG2 4.02Å; T9-I94 WeakPolarHBondContact CA-O 3.31Å; T9-Q95 HydrophobicContact CG2-CG 4.07Å
10S98.7Very high96.3Very high2 Ų257.2 Ų57.21%0.01432%0.319CS..EExtended strand (participates in β ladder)trans-123.8112.1-175-75.50000110.9R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.55Å; S10-R20 VanDerWaalsContact CA-O 3.29Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; S10-F21 WeakPolarHBondContact OG-CD2 3.32Å; S10-D73 VanDerWaalsContact CB-OD2 3.31Å; S10-D73 WeakPolarHBondContact CB-OD2 3.4Å; S10-D73 VanDerWaalsContact OG-CB 3.23Å; S10-D73 WeakPolarHBondContact OG-CB 3.34Å; S10-D73 PolarHBondContact OG-OD2 3.05Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 WeakPolarHBondContact O-CA 3.37Å; S10-I94 PolarHBondContact N-O 2.99Å; S10-I94 PolarHBondContact O-N 3.22Å
11V98.5Very high96.4Very high48 Ų4854.5 Ų54.529%0.29131%0.305SS..EExtended strand (participates in β ladder)trans-109.8117-176.6-173.40000109.4T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 4.2Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-P19 WeakPolarHBondContact O-CB 3.5Å; V11-R20 PolarHBondContact N-O 2.97Å; V11-R20 PolarHBondContact O-N 3.36Å; V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; V11-T93 HydrophobicContact CG2-CG2 4.13Å
12S97.7Very high96.6Very high17 Ų1751.4 Ų51.412%0.11928%0.279CS..  trans-66.8149.3175.180.90000111.2G90 S91 H92S12-G90 PolarHBondContact OG-O 2.86Å; S12-S91 PolarHBondContact O-OG 2.9Å; S12-H92 PolarHBondContact N-O 2.62Å; S12-H92 PolarHBondContact OG-N 2.89Å
13R96Very high96.7Very high69 Ų6949.5 Ų49.526%0.2627%0.271SS..  trans-133.368.4-173.6-64.2-167.8-73.2-159.4-11.4112.5G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.32Å; R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 3.15Å; R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 3.49Å; R13-E18 PolarHBondContact NH2-O 3.41Å; R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 VanDerWaalsContact NH1-CG 3.34Å; R13-D38 IonicContact NH1-OD1 3.29Å; R13-D38 PolarHBondContact NH1-OD1 2.91Å; R13-D38 IonicContact NH1-OD2 3.55Å; R13-D38 PolarHBondContact NH1-OD2 2.9Å; R13-D38 IonicContact NH2-OD1 3.99Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.55Å
14P91.9Very high96.8Very high53 Ų5350.1 Ų50.134%0.34427%0.274SS..THydrogen-bonded Turntrans-49.2126.9-178.4-27.234.2000113.1R16 E88 G90P14-R16 PolarHBondContact O-N 2.95Å; P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.27Å
15G90.3Very high96.8Very high92 Ų9250.1 Ų50.195%0.94827%0.274SS*.THydrogen-bonded Turntrans677.6-178.200000115.9R13R13-G15 PolarHBondContact O-N 3.32Å
16R92.4Very high96.7Very high217 Ų21748.5 Ų48.582%0.81927%0.27SS*.SBendtrans-127.819.6-177.2-62-178-176.6-174.31.4113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.13Å; R13-R16 PolarHBondContact O-N 3.15Å; P14-R16 PolarHBondContact O-N 2.95Å
17G91.5Very high96.7Very high60 Ų6048.3 Ų48.362%0.61927%0.269SS*.SBendtrans97.4-160.5177.400000113.9
18E94.1Very high96.6Very high109 Ų10945.2 Ų45.251%0.50926%0.257SS..SBendtrans-63.2154.5-179.5-61.4-65.9172.100112.2R13 R74R13-E18 VanDerWaalsContact CZ-O 3.29Å; R13-E18 PolarHBondContact NE-O 3.49Å; R13-E18 PolarHBondContact NH2-O 3.41Å; E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NH1 3.13Å; E18-R74 PolarHBondContact OE1-NH1 2.91Å; E18-R74 WeakPolarHBondContact OE2-CD 3.37Å; E18-R74 IonicContact OE2-CZ 3.77Å; E18-R74 IonicContact OE2-NE 3.67Å; E18-R74 IonicContact OE2-NH1 3.17Å; E18-R74 PolarHBondContact OE2-NH1 3.39Å
19P96.9Very high96.3Very high25 Ų2548.4 Ų48.416%0.16227%0.274CS..PPolyproline II helixtrans-51.8146.4170.6-25.334.9000112.4V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.32Å; V11-P19 WeakPolarHBondContact O-CB 3.5Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.7Å
20R98.1Very high96.1Very high88 Ų8847.2 Ų47.233%0.33227%0.267SS..EExtended strand (participates in β ladder)trans-83.1122.5169.3-169.4176.2-178.2176.6-2.5108.6S10 V11 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.55Å; S10-R20 VanDerWaalsContact CA-O 3.29Å; S10-R20 WeakPolarHBondContact CA-O 3.43Å; V11-R20 PolarHBondContact N-O 2.97Å; V11-R20 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.68Å; R20-D36 IonicContact CZ-OD2 2.79Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.85Å; R20-D36 VanDerWaalsContact NH2-CG 3.26Å; R20-D36 IonicContact NH2-OD1 3.37Å; R20-D36 PolarHBondContact NH2-OD1 2.91Å; R20-D36 IonicContact NH2-OD2 3.67Å; R20-D36 PolarHBondContact NH2-OD2 2.89Å; R20-S37 WeakPolarHBondContact CA-OG 3.47Å; R20-S37 WeakPolarHBondContact CG-OG 3.45Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.37Å; R20-D38 IonicContact CZ-OD2 3.34Å; R20-D38 IonicContact NE-OD2 2.71Å; R20-D38 PolarHBondContact NE-OD2 3.28Å
21F98.6Very high96Very high2 Ų250.5 Ų50.51%0.00928%0.282CS..EExtended strand (participates in β ladder)trans-106127.2172.3177.2-81000109.4F8 S10 A23 F35 S37 V66 Q69 S70 D73F8-F21 HydrophobicContact CB-CE2 4.04Å; F8-F21 HydrophobicContact CB-CZ 4.05Å; F8-F21 HydrophobicContact CD1-CZ 4.1Å; F8-F21 HydrophobicContact CD2-CE2 4.41Å; F8-F21 HydrophobicContact CD2-CZ 4.18Å; F8-F21 HydrophobicContact CG-CE2 4.24Å; F8-F21 AromaticContact CG-CZ 3.87Å; F8-F21 HydrophobicContact CG-CZ 3.87Å; S10-F21 WeakPolarHBondContact OG-CD2 3.32Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.82Å; F21-F35 HydrophobicContact CD1-CE1 3.82Å; F21-F35 AromaticContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; F21-S37 PolarHBondContact N-OG 3.46Å; F21-S37 PolarHBondContact O-N 3.44Å; F21-S37 PolarHBondContact O-OG 2.93Å; F21-V66 HydrophobicContact CE1-CB 4.01Å; F21-V66 HydrophobicContact CZ-CB 4.4Å; F21-Q69 HydrophobicContact CE2-CB 4.27Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.3Å; F21-Q69 HydrophobicContact CZ-CG 4.26Å; F21-S70 WeakPolarHBondContact CB-OG 3.49Å; F21-S70 VanDerWaalsContact CD2-CA 3.47Å; F21-D73 HydrophobicContact CD2-CB 4.45Å
22I98.7Very high96Very high39 Ų3948.2 Ų48.220%0.227%0.268CS..EExtended strand (participates in β ladder)trans-122134.4172.7-61.6172.3000107.7F8 T9 R20 V24F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.42Å; T9-I22 PolarHBondContact N-O 3.32Å; T9-I22 PolarHBondContact O-N 3Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG2 4.47Å
23A98.7Very high96Very high1 Ų147.4 Ų47.41%0.00826%0.263CS..EExtended strand (participates in β ladder)trans-122.2144.2167.900000111.4F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.49Å; F8-A23 HydrophobicContact CD1-CB 3.32Å; F8-A23 HydrophobicContact CE1-CB 3.52Å; F8-A23 HydrophobicContact CG-CB 4.39Å; F21-A23 HydrophobicContact CE1-CB 3.67Å; F21-A23 HydrophobicContact CZ-CB 4.07Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; A23-F35 HydrophobicContact CB-CB 4.17Å; A23-F35 PolarHBondContact N-O 2.86Å; A23-F35 PolarHBondContact O-N 3.3Å; A23-V66 HydrophobicContact CB-CG1 4.11Å
24V98.7Very high96.1Very high32 Ų3247.2 Ų47.219%0.19426%0.262CS..EExtended strand (participates in β ladder)trans-135.4135.9175.7168.60000108.3Y6 F7 I22 Q31Y6-V24 CarbonylContact C-O 3.57Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; F7-V24 PolarHBondContact N-O 2.93Å; F7-V24 PolarHBondContact O-N 3.5Å; I22-V24 HydrophobicContact CG2-CG2 4.47Å; V24-Q31 HydrophobicContact CG1-CG 4Å
25G98.4Very high96.4Very high0 Ų045 Ų450%025%0.247CC..EExtended strand (participates in β ladder)trans-117.9134.2168.100000110.6R5 Q31 F32 V33R5-G25 WeakPolarHBondContact O-CA 3.37Å; G25-Q31 WeakPolarHBondContact O-CA 3.44Å; G25-F32 VanDerWaalsContact C-CD1 3.44Å; G25-F32 VanDerWaalsContact C-CE1 3.4Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.45Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.16Å; G25-V33 PolarHBondContact O-N 2.95Å
26S97.8Very high96.8Very high16 Ų1641.5 Ų41.511%0.11221%0.206CC..EExtended strand (participates in β ladder)trans-120.8149.717076.10000112.1M4 R5 D28 T30M4-S26 WeakPolarHBondContact CA-O 3.32Å; R5-S26 PolarHBondContact N-O 2.93Å; R5-S26 PolarHBondContact O-N 3.45Å; S26-D28 VanDerWaalsContact CB-O 3.3Å; S26-D28 WeakPolarHBondContact CB-O 3.29Å; S26-D28 PolarHBondContact OG-O 2.93Å; S26-T30 CarbonylContact C-O 3.49Å; S26-T30 WeakPolarHBondContact CA-O 3.26Å; S26-T30 WeakPolarHBondContact CB-O 3.35Å
27V98Very high97.1Very high0 Ų031.9 Ų31.90%017%0.172CC..EExtended strand (participates in β ladder)trans-109.8117.2158.8174.90000105.8S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 WeakPolarHBondContact O-CA 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.41Å; V27-D29 PolarHBondContact O-N 3.44Å; V27-T30 PolarHBondContact N-O 3.42Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.77Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.17Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.12Å
28D95.6Very high97.3Very high27 Ų2732.7 Ų32.714%0.14416%0.162CC..THydrogen-bonded Turntrans46.7-132.5-163.3-55.9-43.9000110.7H2 S3 S26 T30H2-D28 VanDerWaalsContact CA-OD1 3.31Å; H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 2.76Å; H2-D28 IonicContact CG-OD2 2.76Å; H2-D28 IonicContact ND1-OD2 3.6Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; S3-D28 PolarHBondContact N-OD1 3.34Å; S3-D28 PolarHBondContact O-N 2.99Å; S3-D28 PolarHBondContact OG-OD1 3.4Å; S26-D28 VanDerWaalsContact CB-O 3.3Å; S26-D28 WeakPolarHBondContact CB-O 3.29Å; S26-D28 PolarHBondContact OG-O 2.93Å; D28-T30 PolarHBondContact O-N 3.49Å
29D93.4Very high97.5Very high75 Ų7529 Ų2940%0.40115%0.15SC..THydrogen-bonded Turntrans-76.5-3179.1-51.5-56.9000113.8V27 P209 A210 F240V27-D29 PolarHBondContact O-N 3.44Å; D29-P209 WeakPolarHBondContact OD2-CB 3.41Å; D29-A210 HydrophobicContact CB-CB 4.25Å; D29-A210 VanDerWaalsContact CG-CB 3.44Å; D29-A210 WeakPolarHBondContact OD2-CB 3.5Å; D29-A210 PolarHBondContact OD2-N 3.15Å; D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.6Å
30T94.8Very high97.4Very high20 Ų2033.3 Ų33.312%0.12319%0.189CC..EExtended strand (participates in β ladder)trans-97.7109.7-174-62.20000111.5S26 V27 D28 F32 L178 Y208S26-T30 CarbonylContact C-O 3.49Å; S26-T30 WeakPolarHBondContact CA-O 3.26Å; S26-T30 WeakPolarHBondContact CB-O 3.35Å; V27-T30 PolarHBondContact N-O 3.42Å; V27-T30 WeakPolarHBondContact O-CB 3.44Å; V27-T30 PolarHBondContact O-N 2.77Å; D28-T30 PolarHBondContact O-N 3.49Å; T30-F32 PolarHBondContact O-N 2.89Å; T30-L178 HydrophobicContact CG2-CD2 4Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.27Å; T30-Y208 PolarHBondContact OG1-OH 2.94Å; T30-Y208 VanDerWaalsContact OG1-OH 3.12Å
31Q96.1Very high97.2Very high71 Ų7131.7 Ų31.733%0.33219%0.191SC..EExtended strand (participates in β ladder)trans-64129.3169179.4173.612.800110.8V24 G25 V33 R47V24-Q31 HydrophobicContact CG1-CG 4Å; G25-Q31 WeakPolarHBondContact O-CA 3.44Å; Q31-V33 PolarHBondContact NE2-O 3.34Å; Q31-R47 HydrophobicContact CG-CB 4.02Å; Q31-R47 HydrophobicContact CG-CG 4.32Å
32F97.7Very high97Very high0 Ų036 Ų360%021%0.211CC..EExtended strand (participates in β ladder)trans-118.6-23179.274.9-81.6000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.24Å; Y6-F32 HydrophobicContact CE1-CZ 4.05Å; Y6-F32 AromaticContact CZ-CZ 3.93Å; G25-F32 VanDerWaalsContact C-CD1 3.44Å; G25-F32 VanDerWaalsContact C-CE1 3.4Å; G25-F32 WeakPolarHBondContact O-CD1 3.49Å; G25-F32 PolarHBondContact O-N 3.45Å; V27-F32 HydrophobicContact CG2-CD1 3.94Å; V27-F32 HydrophobicContact CG2-CE1 3.94Å; T30-F32 PolarHBondContact O-N 2.89Å; F32-R47 PolarHBondContact O-N 3.2Å; F32-A48 HydrophobicContact CB-CB 4.18Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.4Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.09Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; F32-I51 HydrophobicContact CD2-CB 4.34Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; F32-Y170 HydrophobicContact CD2-CE2 4.37Å; F32-Y170 HydrophobicContact CE1-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.49Å; F32-Y170 HydrophobicContact CE2-CE2 3.49Å; F32-Y170 VanDerWaalsContact CE2-CE2 3.49Å; F32-Y170 AromaticContact CE2-CZ 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.56Å; F32-Y170 HydrophobicContact CZ-CE2 3.56Å
33V98.4Very high97Very high0 Ų040.5 Ų40.50%023%0.225CC..EExtended strand (participates in β ladder)trans-138.4156.6174.9-71.40000113.6Y6 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.2Å; G25-V33 PolarHBondContact N-O 2.89Å; G25-V33 VanDerWaalsContact N-O 3.16Å; G25-V33 PolarHBondContact O-N 2.95Å; Q31-V33 PolarHBondContact NE2-O 3.34Å; V33-M44 HydrophobicContact CB-CE 4.48Å; V33-M44 HydrophobicContact CB-CG 4.06Å; V33-M44 HydrophobicContact CB-SD 3.77Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.5Å; V33-M44 HydrophobicContact CG2-CE 4.15Å; V33-M44 HydrophobicContact CG2-SD 4.03Å; V33-E45 WeakPolarHBondContact CA-O 3.42Å; V33-I51 HydrophobicContact CG1-CG1 4.42Å; V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å
34R98.4Very high97Very high65 Ų6540.8 Ų40.825%0.24523%0.227CC..EExtended strand (participates in β ladder)trans-142.8145.4169.7-171.3178.8171.190.33.4111.8A23 D36 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; R34-D36 IonicContact CZ-OD2 2.97Å; R34-D36 IonicContact NE-OD2 2.85Å; R34-D36 IonicContact NH2-OD2 3.05Å; R34-D36 PolarHBondContact NH2-OD2 3.32Å; R34-E45 PolarHBondContact N-O 3.36Å; R34-E45 PolarHBondContact O-N 2.9Å; R34-R47 HydrophobicContact CB-CG 4Å
35F98.7Very high96.9Very high6 Ų642 Ų423%0.02623%0.23CC..EExtended strand (participates in β ladder)trans-126150159.5177.5-82000109.8F21 A23 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.66Å; F21-F35 HydrophobicContact CD1-CD1 3.66Å; F21-F35 AromaticContact CD1-CE1 3.82Å; F21-F35 HydrophobicContact CD1-CE1 3.82Å; F21-F35 AromaticContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CD1 3.95Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; A23-F35 HydrophobicContact CB-CB 4.17Å; A23-F35 PolarHBondContact N-O 2.86Å; A23-F35 PolarHBondContact O-N 3.3Å; F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.35Å; F35-M44 HydrophobicContact CB-SD 4.08Å; F35-V66 HydrophobicContact CB-CG2 3.93Å; F35-V66 HydrophobicContact CD1-CG2 4.17Å; F35-V66 HydrophobicContact CD2-CG2 3.33Å; F35-V66 HydrophobicContact CE2-CG2 3.8Å; F35-V66 HydrophobicContact CG-CB 4.34Å; F35-V66 HydrophobicContact CG-CG2 3.56Å; F35-V66 HydrophobicContact CZ-CG2 4.39Å; F35-K67 HydrophobicContact CE2-CG 4.08Å; F35-K67 HydrophobicContact CZ-CG 4Å
36D98.4Very high96.9Very high18 Ų1844 Ų4410%0.09624%0.243CC..EExtended strand (participates in β ladder)trans-144.6123.6173.9-155.6-44.7000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.68Å; R20-D36 IonicContact CZ-OD2 2.79Å; R20-D36 IonicContact NE-OD1 2.73Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.85Å; R20-D36 VanDerWaalsContact NH2-CG 3.26Å; R20-D36 IonicContact NH2-OD1 3.37Å; R20-D36 PolarHBondContact NH2-OD1 2.91Å; R20-D36 IonicContact NH2-OD2 3.67Å; R20-D36 PolarHBondContact NH2-OD2 2.89Å; R34-D36 IonicContact CZ-OD2 2.97Å; R34-D36 IonicContact NE-OD2 2.85Å; R34-D36 IonicContact NH2-OD2 3.05Å; R34-D36 PolarHBondContact NH2-OD2 3.32Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3.43Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 2.93Å; D36-A39 VanDerWaalsContact O-N 3.15Å
37S97.9Very high96.9Very high15 Ų1548.4 Ų48.411%0.10526%0.257CS..THydrogen-bonded Turntrans-61.9-26.1-177.561.70000113.4R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.47Å; R20-S37 WeakPolarHBondContact CG-OG 3.45Å; F21-S37 PolarHBondContact N-OG 3.46Å; F21-S37 PolarHBondContact O-N 3.44Å; F21-S37 PolarHBondContact O-OG 2.93Å; S37-Q42 PolarHBondContact O-NE2 3.44Å
38D96.9Very high96.8Very high77 Ų7748.7 Ų48.741%0.41226%0.259SS..THydrogen-bonded Turntrans-89-6.6-176.8-64.73.8000112.3R13 R20 D36R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 VanDerWaalsContact NH1-CG 3.34Å; R13-D38 IonicContact NH1-OD1 3.29Å; R13-D38 PolarHBondContact NH1-OD1 2.91Å; R13-D38 IonicContact NH1-OD2 3.55Å; R13-D38 PolarHBondContact NH1-OD2 2.9Å; R13-D38 IonicContact NH2-OD1 3.99Å; R13-D38 PolarHBondContact NH2-OD1 3.45Å; R13-D38 IonicContact NH2-OD2 3.55Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.37Å; R20-D38 IonicContact CZ-OD2 3.34Å; R20-D38 IonicContact NE-OD2 2.71Å; R20-D38 PolarHBondContact NE-OD2 3.28Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3.43Å
39A96.7Very high96.8Very high31 Ų3152.3 Ų52.326%0.25628%0.284SS..SBendtrans-76.4137.4176.400000111.3D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.3Å; D36-A39 PolarHBondContact O-N 2.93Å; D36-A39 VanDerWaalsContact O-N 3.15Å; A39-S41 PolarHBondContact O-N 3.44Å; A39-S41 VanDerWaalsContact O-N 3.11Å; A39-Q42 WeakPolarHBondContact O-CG 3.37Å; A39-Q42 PolarHBondContact O-N 2.99Å
40A95.9Very high96.9Very high117 Ų11749.4 Ų49.497%0.96727%0.268SS*.THydrogen-bonded Turntrans-62-21.8-178.100000114.2
41S93Very high97Very high53 Ų5348.4 Ų48.437%0.37126%0.262SS..THydrogen-bonded Turntrans-71.6-35173.854.90000112.8A39 R43 E45A39-S41 PolarHBondContact O-N 3.44Å; A39-S41 VanDerWaalsContact O-N 3.11Å; S41-R43 PolarHBondContact O-N 2.93Å; S41-E45 WeakPolarHBondContact CB-OE1 3.44Å; S41-E45 PolarHBondContact OG-OE1 3.36Å
42Q95.7Very high97.1Very high93 Ų9351 Ų5144%0.43527%0.274SS..  trans34.352.9-164.6-63-167.2-22.300112.4S37 A39 K67S37-Q42 PolarHBondContact O-NE2 3.44Å; A39-Q42 WeakPolarHBondContact O-CG 3.37Å; A39-Q42 PolarHBondContact O-N 2.99Å; Q42-K67 WeakPolarHBondContact O-CE 3.43Å; Q42-K67 PolarHBondContact O-NZ 3.34Å
43R97.8Very high96.9Very high133 Ų13356.8 Ų56.850%0.50230%0.301SS..SBendtrans-128.5158.5179.1-89.9-178.8153.9127-3.9110.4F35 S41 D60 T63F35-R43 VanDerWaalsContact CD2-C 3.47Å; F35-R43 WeakPolarHBondContact CD2-O 3.35Å; S41-R43 PolarHBondContact O-N 2.93Å; R43-D60 IonicContact CZ-OD1 3.45Å; R43-D60 IonicContact NE-OD1 3.21Å; R43-D60 IonicContact NH2-OD1 2.79Å; R43-D60 PolarHBondContact NH2-OD1 2.89Å; R43-D60 VanDerWaalsContact NH2-OD1 3.13Å; R43-T63 HydrophobicContact CG-CG2 3.99Å
44M98.2Very high96.9Very high8 Ų857.5 Ų57.54%0.03930%0.304CS..  trans-68.8130.9162-170.170.497.700107.6V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CE 4.48Å; V33-M44 HydrophobicContact CB-CG 4.06Å; V33-M44 HydrophobicContact CB-SD 3.77Å; V33-M44 HydrophobicContact CG1-CG 4.16Å; V33-M44 HydrophobicContact CG1-SD 4.5Å; V33-M44 HydrophobicContact CG2-CE 4.15Å; V33-M44 HydrophobicContact CG2-SD 4.03Å; F35-M44 HydrophobicContact CB-SD 4.08Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.24Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; M44-E62 HydrophobicContact CB-CB 4.08Å; M44-E62 HydrophobicContact CE-CB 4.13Å; M44-E62 HydrophobicContact CG-CB 4.07Å; M44-T63 PolarHBondContact N-OG1 3.02Å; M44-V66 HydrophobicContact CE-CG1 3.51Å
45E98.1Very high96.8Very high56 Ų5656 Ų5626%0.26231%0.309SS..EExtended strand (participates in β ladder)trans-122.9142.2-175.7-62.2177.1177.700110.9V33 R34 S41 R47V33-E45 WeakPolarHBondContact CA-O 3.42Å; R34-E45 PolarHBondContact N-O 3.36Å; R34-E45 PolarHBondContact O-N 2.9Å; S41-E45 WeakPolarHBondContact CB-OE1 3.44Å; S41-E45 PolarHBondContact OG-OE1 3.36Å; E45-R47 IonicContact OE2-CZ 3.27Å; E45-R47 IonicContact OE2-NH1 2.76Å; E45-R47 PolarHBondContact OE2-NH1 3.35Å; E45-R47 IonicContact OE2-NH2 3.49Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
46P98Very high96.8Very high43 Ų4360.4 Ų60.428%0.27934%0.338SS..EExtended strand (participates in β ladder)trans-65.9150.7175.428.3-35.5000111.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.75Å; P46-E52 HydrophobicContact CB-CG 3.68Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.1Å; P46-W59 HydrophobicContact CB-CZ3 4.45Å; P46-W59 HydrophobicContact CG-CH2 4.25Å
47R96.9Very high96.7Very high109 Ų10967.7 Ų67.741%0.41137%0.372SS..  trans-134.6-0.9173.4-64.9-63.1-178.2-94.83.7113.7Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.02Å; Q31-R47 HydrophobicContact CG-CG 4.32Å; F32-R47 PolarHBondContact O-N 3.2Å; R34-R47 HydrophobicContact CB-CG 4Å; E45-R47 IonicContact OE2-CZ 3.27Å; E45-R47 IonicContact OE2-NH1 2.76Å; E45-R47 PolarHBondContact OE2-NH1 3.35Å; E45-R47 IonicContact OE2-NH2 3.49Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
48A95.5Very high96.7Very high5 Ų567.8 Ų67.84%0.04137%0.37CS..SBendtrans-136.6142170.600000110.3F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.18Å; A48-W50 HydrophobicContact CB-CD2 4.29Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.18Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-W50 VanDerWaalsContact O-N 3.15Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 2.72Å
49P95.8Very high96.8Very high103 Ų10365.9 Ų65.967%0.66936%0.357SS*.G310 helixtrans-59.2-32.2-175.1-26.635.2000114.1I51 E52P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.34Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 3.11Å; P49-E52 VanDerWaalsContact O-N 3.14Å
50W96Very high96.9Very high14 Ų1467.9 Ų67.95%0.05336%0.363CS..G310 helixtrans-71.5-12.7-176.656.7-107.8000114.8V27 F32 A48 Q53 Y170 N173 G174 L178V27-W50 HydrophobicContact CB-CH2 4.36Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; F32-W50 HydrophobicContact CB-CH2 3.22Å; F32-W50 HydrophobicContact CB-CZ2 3.4Å; F32-W50 HydrophobicContact CB-CZ3 4.03Å; F32-W50 HydrophobicContact CD1-CH2 4.07Å; F32-W50 AromaticContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CH2 3.83Å; F32-W50 HydrophobicContact CD2-CZ3 4.09Å; F32-W50 AromaticContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CH2 3.46Å; F32-W50 VanDerWaalsContact CG-CH2 3.46Å; F32-W50 HydrophobicContact CG-CZ2 4.11Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; A48-W50 HydrophobicContact CB-CD2 4.29Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.18Å; A48-W50 PolarHBondContact O-N 2.91Å; A48-W50 VanDerWaalsContact O-N 3.15Å; W50-Q53 PolarHBondContact O-NE2 2.83Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.9Å; W50-Y170 HydrophobicContact CZ3-CD1 3.9Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; W50-N173 WeakPolarHBondContact CB-O 3.16Å; W50-G174 VanDerWaalsContact CB-CA 3.45Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.2Å; W50-L178 HydrophobicContact CZ2-CD1 3.73Å; W50-L178 HydrophobicContact CZ2-CD2 3.92Å; W50-L178 HydrophobicContact CZ2-CG 4.19Å
51I97.7Very high97Very high0 Ų066 Ų660%034%0.335CS..G310 helixtrans-90.6-19.5171.1-163.772.8000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.34Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.3Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 3.38Å; V33-I51 HydrophobicContact CG1-CG1 4.42Å; P46-I51 HydrophobicContact CB-CG2 3.75Å; A48-I51 WeakPolarHBondContact O-CG2 3.5Å; A48-I51 PolarHBondContact O-N 2.72Å; P49-I51 VanDerWaalsContact C-N 3.26Å; P49-I51 PolarHBondContact O-N 3.34Å; I51-Q53 PolarHBondContact O-N 3.11Å; I51-Q53 VanDerWaalsContact O-N 3.07Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 PolarHBondContact O-N 3.14Å; I51-Y58 HydrophobicContact CD1-CE1 4.1Å; I51-Y58 HydrophobicContact CG1-CE1 4.03Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.93Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; I51-Y170 HydrophobicContact CD1-CD1 3.77Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å
52E96.5Very high97.2Very high124 Ų12464.8 Ų64.858%0.57932%0.323SS*.THydrogen-bonded Turntrans-63.8-18.1-176.9-62.9-179.2-165.200113.8P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.68Å; P46-E52 HydrophobicContact CG-CG 3.96Å; P49-E52 WeakPolarHBondContact O-CB 3.32Å; P49-E52 PolarHBondContact O-N 3.11Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 VanDerWaalsContact C-N 3.27Å; E52-E54 PolarHBondContact O-N 2.89Å
53Q95.3Very high97.3Very high123 Ų12360.8 Ų60.858%0.57531%0.305SS*.THydrogen-bonded Turntrans-74.7-10.317370.4-170.9-49.200114.4W50 I51W50-Q53 PolarHBondContact O-NE2 2.83Å; I51-Q53 PolarHBondContact O-N 3.11Å; I51-Q53 VanDerWaalsContact O-N 3.07Å
54E97.4Very high97.4Very high14 Ų1461.1 Ų61.17%0.06531%0.306CS..SBendtrans-70.8137.7177.5-69.2-58.6150.200112I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 PolarHBondContact O-N 3.14Å; E52-E54 VanDerWaalsContact C-N 3.27Å; E52-E54 PolarHBondContact O-N 2.89Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.09Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.31Å; E54-W59 PolarHBondContact O-NE1 3.35Å; E54-R169 IonicContact OE1-CZ 2.92Å; E54-R169 IonicContact OE1-NE 2.87Å; E54-R169 PolarHBondContact OE1-NE 3.14Å; E54-R169 IonicContact OE1-NH2 3.53Å; E54-R169 PolarHBondContact OE1-NH2 2.78Å; E54-R169 IonicContact OE2-CZ 3.78Å; E54-R169 IonicContact OE2-NE 3.82Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.08Å; E54-N173 PolarHBondContact OE1-ND2 3.25Å
55G97.1Very high97.3Very high33 Ų3364 Ų6434%0.3432%0.322SS..  trans-69.7166.4-172.500000114.4E57 Y58 W59G55-E57 PolarHBondContact O-N 2.96Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.88Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.46Å
56P97.4Very high97.3Very high100 Ų10061.4 Ų61.465%0.64931%0.31SS*.Hα-helixtrans-58.6-31.6-177.824.2-34.4000113.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.16Å; P56-W59 PolarHBondContact O-N 2.88Å; P56-D60 PolarHBondContact O-N 3.16Å
57E97.9Very high97.3Very high171 Ų17163.2 Ų63.280%0.79931%0.313SS*.Hα-helixtrans-60.3-36.9176.5-61.5-176.416900112.7G55 Q61G55-E57 PolarHBondContact O-N 2.96Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-Q61 WeakPolarHBondContact O-CB 3.45Å; E57-Q61 PolarHBondContact O-N 2.8Å
58Y97.8Very high97.4Very high17 Ų1760.8 Ų60.87%0.06732%0.317CS..Hα-helixtrans-65-51.9174168.8-96.9000110.6I51 E54 G55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.1Å; I51-Y58 HydrophobicContact CG1-CE1 4.03Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.09Å; E54-Y58 HydrophobicContact CB-CG 3.85Å; E54-Y58 HydrophobicContact CG-CD1 4.11Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.31Å; G55-Y58 WeakPolarHBondContact O-CB 3.34Å; G55-Y58 PolarHBondContact O-N 2.88Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 2.84Å; Y58-Q61 PolarHBondContact O-N 2.94Å; Y58-Q61 VanDerWaalsContact O-N 3.15Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.33Å; Y58-E62 HydrophobicContact CE2-CG 3.77Å; Y58-E62 WeakPolarHBondContact O-CB 3.49Å; Y58-E62 PolarHBondContact O-N 2.69Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.17Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 HydrophobicContact CE2-CH2 4.03Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 4Å; Y58-W166 HydrophobicContact CE2-CZ3 4Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 3.23Å
59W98.3Very high97.5Very high37 Ų3762.5 Ų62.514%0.1432%0.324CS..Hα-helixtrans-63.9-38-178.2-63.4107.2000113.4V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.86Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.24Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 4.1Å; P46-W59 HydrophobicContact CB-CZ3 4.45Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.46Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 3.97Å; I51-W59 HydrophobicContact CG2-CH2 3.93Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; E54-W59 PolarHBondContact O-NE1 3.35Å; G55-W59 VanDerWaalsContact O-CD1 3.27Å; G55-W59 PolarHBondContact O-N 3.46Å; P56-W59 PolarHBondContact O-N 2.88Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 3.32Å; W59-T63 PolarHBondContact O-OG1 2.88Å
60D98.3Very high97.6Very high72 Ų7258.4 Ų58.439%0.38530%0.298SS..Hα-helixtrans-78.3-22.4175.4-79.2-26.4000112.7R43 P56 Y58 R64R43-D60 IonicContact CZ-OD1 3.45Å; R43-D60 IonicContact NE-OD1 3.21Å; R43-D60 IonicContact NH2-OD1 2.79Å; R43-D60 PolarHBondContact NH2-OD1 2.89Å; R43-D60 VanDerWaalsContact NH2-OD1 3.13Å; P56-D60 PolarHBondContact O-N 3.16Å; Y58-D60 PolarHBondContact O-N 2.84Å; D60-R64 VanDerWaalsContact O-CG 3.29Å; D60-R64 WeakPolarHBondContact O-CG 3.2Å; D60-R64 PolarHBondContact O-N 2.95Å; D60-R64 PolarHBondContact O-NE 3.42Å
61Q97.8Very high97.7Very high78 Ų7862.1 Ų62.136%0.36432%0.316SS..Hα-helixtrans-74.9-49.7168.6-175.462.655.500111.3E57 Y58 T63 R64 N65E57-Q61 WeakPolarHBondContact O-CB 3.45Å; E57-Q61 PolarHBondContact O-N 2.8Å; Y58-Q61 PolarHBondContact O-N 2.94Å; Y58-Q61 VanDerWaalsContact O-N 3.15Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.87Å; Q61-R64 VanDerWaalsContact CA-NH2 3.33Å; Q61-R64 WeakPolarHBondContact O-CA 3.41Å; Q61-R64 WeakPolarHBondContact O-CB 3.45Å; Q61-R64 PolarHBondContact O-N 2.95Å; Q61-N65 PolarHBondContact NE2-OD1 2.79Å; Q61-N65 PolarHBondContact O-N 2.76Å; Q61-N65 PolarHBondContact O-OD1 2.68Å
62E97.9Very high97.7Very high27 Ų2765.2 Ų65.213%0.12634%0.335CS..Hα-helixtrans-63.4-39.6178.3-75.3-57.7101.200112.1M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.08Å; M44-E62 HydrophobicContact CE-CB 4.13Å; M44-E62 HydrophobicContact CG-CB 4.07Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.33Å; Y58-E62 HydrophobicContact CE2-CG 3.77Å; Y58-E62 WeakPolarHBondContact O-CB 3.49Å; Y58-E62 PolarHBondContact O-N 2.69Å; E62-R64 VanDerWaalsContact C-N 3.29Å; E62-R64 PolarHBondContact O-N 3.34Å; E62-N65 PolarHBondContact O-N 3.37Å; E62-N65 PolarHBondContact OE1-ND2 3Å; E62-V66 WeakPolarHBondContact O-CG2 3.15Å; E62-V66 PolarHBondContact O-N 2.99Å
63T98.5Very high97.8Very high10 Ų1059.4 Ų59.46%0.06131%0.307CS..Hα-helixtrans-60.3-37.4171.8-63.40000112.1R43 M44 W59 Q61 K67R43-T63 HydrophobicContact CG-CG2 3.99Å; M44-T63 PolarHBondContact N-OG1 3.02Å; W59-T63 WeakPolarHBondContact O-CB 3.39Å; W59-T63 PolarHBondContact O-N 3.32Å; W59-T63 PolarHBondContact O-OG1 2.88Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 2.87Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CB 3.21Å; T63-K67 VanDerWaalsContact O-CG 3.27Å; T63-K67 WeakPolarHBondContact O-CG 3.48Å; T63-K67 PolarHBondContact O-N 2.93Å
64R98.4Very high97.9Very high139 Ų13958 Ų5853%0.52530%0.297SS..Hα-helixtrans-70.4-41.7174.9-79.9178.4-70.11300.1111.6D60 Q61 E62 K67 A68D60-R64 VanDerWaalsContact O-CG 3.29Å; D60-R64 WeakPolarHBondContact O-CG 3.2Å; D60-R64 PolarHBondContact O-N 2.95Å; D60-R64 PolarHBondContact O-NE 3.42Å; Q61-R64 VanDerWaalsContact CA-NH2 3.33Å; Q61-R64 WeakPolarHBondContact O-CA 3.41Å; Q61-R64 WeakPolarHBondContact O-CB 3.45Å; Q61-R64 PolarHBondContact O-N 2.95Å; E62-R64 VanDerWaalsContact C-N 3.29Å; E62-R64 PolarHBondContact O-N 3.34Å; R64-K67 PolarHBondContact O-N 2.97Å; R64-A68 WeakPolarHBondContact O-CB 3.48Å; R64-A68 PolarHBondContact O-N 2.84Å
65N97.4Very high97.9Very high69 Ų6961.7 Ų61.737%0.36932%0.32SS..Hα-helixtrans-58.1-54.1178.7-68-14000111.2Q61 E62 K67 A68 Q69Q61-N65 PolarHBondContact NE2-OD1 2.79Å; Q61-N65 PolarHBondContact O-N 2.76Å; Q61-N65 PolarHBondContact O-OD1 2.68Å; E62-N65 PolarHBondContact O-N 3.37Å; E62-N65 PolarHBondContact OE1-ND2 3Å; N65-K67 PolarHBondContact O-N 3.35Å; N65-A68 PolarHBondContact O-N 2.92Å; N65-Q69 PolarHBondContact O-N 3Å
66V98Very high98Very high2 Ų263 Ų631%0.01232%0.319CS..Hα-helixtrans-69.7-29.3-179.7-60.40000113.3F8 F21 A23 F35 M44 E62 S70F8-V66 HydrophobicContact CE1-CG1 4.41Å; F8-V66 HydrophobicContact CZ-CG1 4.47Å; F21-V66 HydrophobicContact CE1-CB 4.01Å; F21-V66 HydrophobicContact CZ-CB 4.4Å; A23-V66 HydrophobicContact CB-CG1 4.11Å; F35-V66 HydrophobicContact CB-CG2 3.93Å; F35-V66 HydrophobicContact CD1-CG2 4.17Å; F35-V66 HydrophobicContact CD2-CG2 3.33Å; F35-V66 HydrophobicContact CE2-CG2 3.8Å; F35-V66 HydrophobicContact CG-CB 4.34Å; F35-V66 HydrophobicContact CG-CG2 3.56Å; F35-V66 HydrophobicContact CZ-CG2 4.39Å; M44-V66 HydrophobicContact CE-CG1 3.51Å; E62-V66 WeakPolarHBondContact O-CG2 3.15Å; E62-V66 PolarHBondContact O-N 2.99Å; V66-S70 VanDerWaalsContact O-CB 3.26Å; V66-S70 WeakPolarHBondContact O-CB 3.46Å; V66-S70 PolarHBondContact O-N 3.19Å
67K98.3Very high98Very high80 Ų8058.7 Ų58.735%0.34829%0.291SS..Hα-helixtrans-69.9-36.4172.2-77.9-176.4-178.7-178.30112.7F35 Q42 T63 R64 N65 Q71F35-K67 HydrophobicContact CE2-CG 4.08Å; F35-K67 HydrophobicContact CZ-CG 4Å; Q42-K67 WeakPolarHBondContact O-CE 3.43Å; Q42-K67 PolarHBondContact O-NZ 3.34Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CB 3.21Å; T63-K67 VanDerWaalsContact O-CG 3.27Å; T63-K67 WeakPolarHBondContact O-CG 3.48Å; T63-K67 PolarHBondContact O-N 2.93Å; R64-K67 PolarHBondContact O-N 2.97Å; N65-K67 PolarHBondContact O-N 3.35Å; K67-Q71 WeakPolarHBondContact O-CG 3.45Å; K67-Q71 PolarHBondContact O-N 2.73Å
68A98.3Very high97.9Very high58 Ų5852.2 Ų52.248%0.47927%0.27SS..Hα-helixtrans-63.4-50.5172.700000110.5R64 N65 S70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.48Å; R64-A68 PolarHBondContact O-N 2.84Å; N65-A68 PolarHBondContact O-N 2.92Å; A68-S70 VanDerWaalsContact C-N 3.32Å; A68-S70 PolarHBondContact O-N 3.21Å; A68-Q71 WeakPolarHBondContact O-CB 3.41Å; A68-Q71 PolarHBondContact O-N 3.23Å; A68-T72 PolarHBondContact O-N 2.83Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.5Å
69Q98.1Very high97.9Very high41 Ų4153.5 Ų53.519%0.19228%0.28CS..Hα-helixtrans-58.9-41.8176.3-171.469.456.100112.3F8 F21 N65 Q71 T72 D73F8-Q69 HydrophobicContact CD2-CG 3.62Å; F8-Q69 HydrophobicContact CE2-CB 4.25Å; F8-Q69 HydrophobicContact CE2-CG 3.65Å; F21-Q69 HydrophobicContact CE2-CB 4.27Å; F21-Q69 HydrophobicContact CE2-CG 3.94Å; F21-Q69 HydrophobicContact CZ-CB 4.3Å; F21-Q69 HydrophobicContact CZ-CG 4.26Å; N65-Q69 PolarHBondContact O-N 3Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q69-Q71 VanDerWaalsContact O-N 3.16Å; Q69-T72 WeakPolarHBondContact O-CA 3.21Å; Q69-T72 WeakPolarHBondContact O-CB 3.32Å; Q69-T72 PolarHBondContact O-N 3.49Å; Q69-D73 WeakPolarHBondContact CG-OD1 2.96Å; Q69-D73 PolarHBondContact NE2-OD1 2.91Å; Q69-D73 PolarHBondContact O-N 2.9Å
70S98Very high97.9Very high18 Ų1852.3 Ų52.313%0.12628%0.276CS..Hα-helixtrans-58.4-27.6175.2174.90000113.8F21 V66 A68 R74F21-S70 WeakPolarHBondContact CB-OG 3.49Å; F21-S70 VanDerWaalsContact CD2-CA 3.47Å; V66-S70 VanDerWaalsContact O-CB 3.26Å; V66-S70 WeakPolarHBondContact O-CB 3.46Å; V66-S70 PolarHBondContact O-N 3.19Å; A68-S70 VanDerWaalsContact C-N 3.32Å; A68-S70 PolarHBondContact O-N 3.21Å; S70-R74 PolarHBondContact O-N 2.91Å
71Q97.9Very high97.8Very high92 Ų9252.2 Ų52.243%0.4327%0.27SS..Hα-helixtrans-81-36.7171.9-65-55.2-65.800112.5K67 A68 Q69 R74 V75K67-Q71 WeakPolarHBondContact O-CG 3.45Å; K67-Q71 PolarHBondContact O-N 2.73Å; A68-Q71 WeakPolarHBondContact O-CB 3.41Å; A68-Q71 PolarHBondContact O-N 3.23Å; Q69-Q71 PolarHBondContact O-N 2.88Å; Q69-Q71 VanDerWaalsContact O-N 3.16Å; Q71-R74 PolarHBondContact O-N 2.92Å; Q71-V75 PolarHBondContact O-N 3.14Å
72T98Very high97.8Very high65 Ų6550.6 Ų50.640%0.39928%0.275SS..Hα-helixtrans-59.5-55.7172.3-54.30000110.9A68 Q69 R74 V75 D76A68-T72 PolarHBondContact O-N 2.83Å; A68-T72 VanDerWaalsContact O-N 3.08Å; A68-T72 PolarHBondContact O-OG1 3.5Å; Q69-T72 WeakPolarHBondContact O-CA 3.21Å; Q69-T72 WeakPolarHBondContact O-CB 3.32Å; Q69-T72 PolarHBondContact O-N 3.49Å; T72-R74 PolarHBondContact O-N 2.79Å; T72-R74 VanDerWaalsContact O-N 3.1Å; T72-V75 WeakPolarHBondContact O-CA 3.02Å; T72-V75 PolarHBondContact O-N 2.79Å; T72-D76 WeakPolarHBondContact CG2-OD2 3.42Å; T72-D76 PolarHBondContact O-N 2.87Å
73D97.8Very high97.8Very high1 Ų151.9 Ų51.91%0.00528%0.279CS..Hα-helixtrans-54.3-34.2178-75.832.8000112.7S10 F21 Q69 D76 L77S10-D73 VanDerWaalsContact CB-OD2 3.31Å; S10-D73 WeakPolarHBondContact CB-OD2 3.4Å; S10-D73 VanDerWaalsContact OG-CB 3.23Å; S10-D73 WeakPolarHBondContact OG-CB 3.34Å; S10-D73 PolarHBondContact OG-OD2 3.05Å; F21-D73 HydrophobicContact CD2-CB 4.45Å; Q69-D73 WeakPolarHBondContact CG-OD1 2.96Å; Q69-D73 PolarHBondContact NE2-OD1 2.91Å; Q69-D73 PolarHBondContact O-N 2.9Å; D73-D76 PolarHBondContact O-N 2.84Å; D73-L77 WeakPolarHBondContact O-CB 3.18Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.15Å; D73-L77 PolarHBondContact O-N 2.94Å
74R97.4Very high97.7Very high95 Ų9554.6 Ų54.636%0.35829%0.289SS..Hα-helixtrans-66.2-41.9175.5176.1171.472145.21.1112.4E18 P19 S70 Q71 T72 G78E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NH1 3.13Å; E18-R74 PolarHBondContact OE1-NH1 2.91Å; E18-R74 WeakPolarHBondContact OE2-CD 3.37Å; E18-R74 IonicContact OE2-CZ 3.77Å; E18-R74 IonicContact OE2-NE 3.67Å; E18-R74 IonicContact OE2-NH1 3.17Å; E18-R74 PolarHBondContact OE2-NH1 3.39Å; P19-R74 HydrophobicContact CG-CB 4.34Å; P19-R74 HydrophobicContact CG-CG 4.1Å; S70-R74 PolarHBondContact O-N 2.91Å; Q71-R74 PolarHBondContact O-N 2.92Å; T72-R74 PolarHBondContact O-N 2.79Å; T72-R74 VanDerWaalsContact O-N 3.1Å; R74-G78 PolarHBondContact O-N 3.25Å
75V97.8Very high97.6Very high90 Ų9055.1 Ų55.155%0.54530%0.302SS..Hα-helixtrans-70.6-38.2176.4176.60000110.3Q71 T72 G78 T79Q71-V75 PolarHBondContact O-N 3.14Å; T72-V75 WeakPolarHBondContact O-CA 3.02Å; T72-V75 PolarHBondContact O-N 2.79Å; V75-G78 PolarHBondContact O-N 2.03Å; V75-T79 WeakPolarHBondContact O-CB 3.21Å; V75-T79 PolarHBondContact O-N 2.85Å; V75-T79 PolarHBondContact O-OG1 3.29Å
76D98Very high97.6Very high61 Ų6154.7 Ų54.733%0.32630%0.297SS..Hα-helixtrans-69.1-38.7178.1-69.9-26.3000112.1T72 D73 G78 T79 L80 I94T72-D76 WeakPolarHBondContact CG2-OD2 3.42Å; T72-D76 PolarHBondContact O-N 2.87Å; D73-D76 PolarHBondContact O-N 2.84Å; D76-G78 PolarHBondContact O-N 2.96Å; D76-T79 PolarHBondContact O-N 2.94Å; D76-L80 WeakPolarHBondContact O-CB 3.49Å; D76-L80 VanDerWaalsContact O-CG 3.31Å; D76-L80 WeakPolarHBondContact O-CG 3.11Å; D76-L80 PolarHBondContact O-N 2.88Å; D76-I94 HydrophobicContact CB-CD1 3.64Å
77L97.9Very high97.4Very high9 Ų958.5 Ų58.55%0.04732%0.324CS..Hα-helixtrans-55.3-39.6171.9-84.4167.9000112.1P19 D73 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.7Å; D73-L77 WeakPolarHBondContact O-CB 3.18Å; D73-L77 VanDerWaalsContact O-CG 3.27Å; D73-L77 WeakPolarHBondContact O-CG 3.15Å; D73-L77 PolarHBondContact O-N 2.94Å; L77-R81 VanDerWaalsContact O-CB 3.23Å; L77-R81 WeakPolarHBondContact O-CB 3.14Å; L77-R81 PolarHBondContact O-N 2.87Å; L77-H92 HydrophobicContact CD2-CB 4.11Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 4.19Å; L77-I94 HydrophobicContact CD2-CG1 3.9Å; L77-I94 HydrophobicContact CG-CD1 3.87Å; L77-I94 HydrophobicContact CG-CG1 4.11Å; L77-Y117 HydrophobicContact CD2-CE2 4.28Å
78G96.3Very high97Very high36 Ų3661.3 Ų61.337%0.37134%0.339SS..Hα-helixtrans-72-37.217400000113.3R74 V75 D76 G82R74-G78 PolarHBondContact O-N 3.25Å; V75-G78 PolarHBondContact O-N 2.03Å; D76-G78 PolarHBondContact O-N 2.96Å; G78-G82 PolarHBondContact O-N 2.8Å
79T97.7Very high96.7Very high44 Ų4462.6 Ų62.627%0.2735%0.349SS..Hα-helixtrans-70.7-47-178.3-59.80000112.1V75 D76 G82 Y83V75-T79 WeakPolarHBondContact O-CB 3.21Å; V75-T79 PolarHBondContact O-N 2.85Å; V75-T79 PolarHBondContact O-OG1 3.29Å; D76-T79 PolarHBondContact O-N 2.94Å; T79-G82 WeakPolarHBondContact O-CA 3.45Å; T79-G82 PolarHBondContact O-N 2.41Å; T79-G82 VanDerWaalsContact O-N 3.14Å; T79-Y83 HydrophobicContact CG2-CD1 4.43Å; T79-Y83 HydrophobicContact CG2-CE1 3.79Å; T79-Y83 HydrophobicContact CG2-CE2 3.93Å; T79-Y83 PolarHBondContact O-N 2.45Å
80L97.9Very high96.5Very high11 Ų1161.4 Ų61.46%0.05835%0.348CS..Hα-helixtrans-63.5-46.8177.5-64.4177.8000111D76 G82 Y83 Y84 I94 Y117 Y122D76-L80 WeakPolarHBondContact O-CB 3.49Å; D76-L80 VanDerWaalsContact O-CG 3.31Å; D76-L80 WeakPolarHBondContact O-CG 3.11Å; D76-L80 PolarHBondContact O-N 2.88Å; L80-G82 PolarHBondContact O-N 3.24Å; L80-G82 VanDerWaalsContact O-N 3.16Å; L80-Y83 HydrophobicContact CD2-CD2 4.03Å; L80-Y83 HydrophobicContact CD2-CE2 4.33Å; L80-Y83 PolarHBondContact O-N 2.81Å; L80-Y84 HydrophobicContact CB-CD2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.34Å; L80-Y84 PolarHBondContact O-N 2.84Å; L80-I94 HydrophobicContact CD1-CD1 3.7Å; L80-I94 HydrophobicContact CD1-CG1 3.78Å; L80-Y117 HydrophobicContact CB-CD1 4.31Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 3.92Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.41Å; L80-Y117 HydrophobicContact CD1-CD1 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.42Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.42Å; L80-Y117 HydrophobicContact CD1-CE2 3.76Å; L80-Y117 HydrophobicContact CD1-CG 3.81Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; L80-Y117 HydrophobicContact CG-CE2 4.43Å; L80-Y122 HydrophobicContact CD2-CD1 4.42Å; L80-Y122 HydrophobicContact CD2-CD2 4.49Å; L80-Y122 HydrophobicContact CD2-CE1 3.66Å; L80-Y122 HydrophobicContact CD2-CE2 3.73Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å
81R96.8Very high96.4Very high70 Ų7064.4 Ų64.426%0.26437%0.369SS..Hα-helixtrans-52.5-37.7172.5-172.9-167.768.416113111.8L77 N85 Q86 E88 Y117L77-R81 VanDerWaalsContact O-CB 3.23Å; L77-R81 WeakPolarHBondContact O-CB 3.14Å; L77-R81 PolarHBondContact O-N 2.87Å; R81-N85 PolarHBondContact O-N 3Å; R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 PolarHBondContact O-N 2.96Å; R81-E88 IonicContact CZ-OE1 3.58Å; R81-E88 IonicContact NH1-OE1 2.77Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 2.8Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å; R81-Y117 PolarHBondContact N-OH 2.92Å
82G96.9Very high96.4Very high45 Ų4560.7 Ų60.746%0.46435%0.352SS..Hα-helixtrans-66.1-51.517200000113.6G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 2.8Å; T79-G82 WeakPolarHBondContact O-CA 3.45Å; T79-G82 PolarHBondContact O-N 2.41Å; T79-G82 VanDerWaalsContact O-N 3.14Å; L80-G82 PolarHBondContact O-N 3.24Å; L80-G82 VanDerWaalsContact O-N 3.16Å; G82-Y84 VanDerWaalsContact C-N 3.28Å; G82-Y84 PolarHBondContact O-N 2.79Å; G82-N85 PolarHBondContact O-N 3.04Å; G82-N85 VanDerWaalsContact O-N 3.1Å
83Y97.8Very high96.5Very high53 Ų5359.1 Ų59.121%0.20834%0.342CS..Hα-helixtrans-58.2-38.7178.2-63.7-18.7000112.8T79 L80 N85 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.43Å; T79-Y83 HydrophobicContact CG2-CE1 3.79Å; T79-Y83 HydrophobicContact CG2-CE2 3.93Å; T79-Y83 PolarHBondContact O-N 2.45Å; L80-Y83 HydrophobicContact CD2-CD2 4.03Å; L80-Y83 HydrophobicContact CD2-CE2 4.33Å; L80-Y83 PolarHBondContact O-N 2.81Å; Y83-N85 VanDerWaalsContact C-N 3.34Å; Y83-N85 PolarHBondContact O-ND2 3.45Å; Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y83-I141 HydrophobicContact CD1-CD1 3.99Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 4.26Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; Y83-K145 PolarHBondContact OH-NZ 3.01Å
84Y97.6Very high96.5Very high68 Ų6859.6 Ų59.627%0.26734%0.344SS..THydrogen-bonded Turntrans-86.10.1179.1-69.9-67.7000114.1L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CB-CD2 4.45Å; L80-Y84 VanDerWaalsContact O-CD2 3.24Å; L80-Y84 WeakPolarHBondContact O-CD2 3.34Å; L80-Y84 PolarHBondContact O-N 2.84Å; G82-Y84 VanDerWaalsContact C-N 3.28Å; G82-Y84 PolarHBondContact O-N 2.79Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.44Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.18Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.21Å; Y84-D136 PolarHBondContact OH-OD2 3.05Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CE1-CB 3.68Å; Y84-A138 HydrophobicContact CE2-CB 4.09Å
85N96.4Very high96.6Very high149 Ų14958.9 Ų58.980%0.79735%0.345SS*.THydrogen-bonded Turntrans54.735.3-178-55.7-90.4000113.4R81 G82 Y83R81-N85 PolarHBondContact O-N 3Å; G82-N85 PolarHBondContact O-N 3.04Å; G82-N85 VanDerWaalsContact O-N 3.1Å; Y83-N85 VanDerWaalsContact C-N 3.34Å; Y83-N85 PolarHBondContact O-ND2 3.45Å
86Q96.7Very high96.6Very high60 Ų6054.9 Ų54.928%0.2832%0.321SS..  trans-82.3153.3-176.8-71.6164.1-46.700112.1R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.8Å; R81-Q86 PolarHBondContact O-N 2.96Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Q86-H92 PolarHBondContact NE2-CE1 2.94Å; Q86-H92 PolarHBondContact NE2-ND1 3.04Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; Q86-Y117 VanDerWaalsContact OE1-OH 3.04Å; Q86-D118 PolarHBondContact NE2-OD2 2.83Å
87S94.1Very high96.6Very high82 Ų8253.1 Ų53.157%0.57331%0.311SS*.  trans-76.3148.7-176.271.20000113.1A89 G90S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 VanDerWaalsContact O-N 3.16Å; S87-G90 PolarHBondContact O-N 3.07Å
88E90.6Very high96.7Very high139 Ų13954.2 Ų54.265%0.6532%0.315SS*.THydrogen-bonded Turntrans-65.2-19.5-179-57.3-144.197.200114.7P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.38Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; R81-E88 IonicContact CZ-OE1 3.58Å; R81-E88 IonicContact NH1-OE1 2.77Å; R81-E88 PolarHBondContact NH1-OE1 3.3Å; R81-E88 IonicContact NH2-OE1 2.8Å; R81-E88 PolarHBondContact NH2-OE1 3.18Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.36Å
89A91.4Very high96.8Very high85 Ų8552.5 Ų52.570%0.70230%0.297SS*.THydrogen-bonded Turntrans-78.4-8175.500000113.4S87S87-A89 PolarHBondContact O-N 2.89Å; S87-A89 VanDerWaalsContact O-N 3.16Å
90G92.8Very high96.8Very high17 Ų1750.4 Ų50.418%0.17528%0.284CS..  trans-72.7128.2179.500000113.1S12 P14 S87 E88 H92S12-G90 PolarHBondContact OG-O 2.86Å; P14-G90 WeakPolarHBondContact CG-O 3.27Å; S87-G90 PolarHBondContact O-N 3.07Å; E88-G90 VanDerWaalsContact C-N 3.26Å; E88-G90 PolarHBondContact O-N 3.36Å; G90-H92 PolarHBondContact O-CD2 3.41Å
91S97Very high96.8Very high80 Ų8051.2 Ų51.256%0.55929%0.289SS*.  trans-77.8123.4161.7-170.90000107.8S12S12-S91 PolarHBondContact O-OG 2.9Å
92H98.2Very high96.9Very high14 Ų1448 Ų487%0.06528%0.276CS..  trans-127.4152.4-175.5-67.2-70.3000110.8V11 S12 L77 Q86 G90 Y117 D118V11-H92 CarbonylContact C-O 3.56Å; V11-H92 WeakPolarHBondContact CA-O 3.35Å; S12-H92 PolarHBondContact N-O 2.62Å; S12-H92 PolarHBondContact OG-N 2.89Å; L77-H92 HydrophobicContact CD2-CB 4.11Å; Q86-H92 PolarHBondContact NE2-CE1 2.94Å; Q86-H92 PolarHBondContact NE2-ND1 3.04Å; G90-H92 PolarHBondContact O-CD2 3.41Å; H92-Y117 HydrophobicContact CB-CE2 4.04Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.16Å; H92-D118 IonicContact CE1-OD2 3.91Å; H92-D118 IonicContact CG-OD1 2.72Å; H92-D118 IonicContact CG-OD2 2.71Å; H92-D118 IonicContact ND1-OD1 3.51Å; H92-D118 PolarHBondContact ND1-OD1 3.5Å; H92-D118 IonicContact ND1-OD2 3.12Å; H92-D118 PolarHBondContact ND1-OD2 3.25Å
93T98.6Very high96.9Very high33 Ų3346.2 Ų46.220%0.20226%0.259CS..EExtended strand (participates in β ladder)trans-129.8126-174.2-56.40000111.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.02Å; S10-T93 CarbonylContact O-C 3.55Å; S10-T93 WeakPolarHBondContact O-CA 3.37Å; V11-T93 HydrophobicContact CG2-CG2 4.13Å; T93-Q95 HydrophobicContact CG2-CG 3.98Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.33Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.29Å; T93-D118 PolarHBondContact N-OD1 3.04Å; T93-D118 PolarHBondContact O-N 3.26Å
94I98.8Very high96.6Very high10 Ų1049.6 Ų49.65%0.05129%0.29CS..EExtended strand (participates in β ladder)trans-96.5138160.9-68.1175.6000108.4T9 S10 D76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.31Å; S10-I94 PolarHBondContact N-O 2.99Å; S10-I94 PolarHBondContact O-N 3.22Å; D76-I94 HydrophobicContact CB-CD1 3.64Å; L77-I94 HydrophobicContact CB-CD1 4.49Å; L77-I94 HydrophobicContact CD2-CD1 4.19Å; L77-I94 HydrophobicContact CD2-CG1 3.9Å; L77-I94 HydrophobicContact CG-CD1 3.87Å; L77-I94 HydrophobicContact CG-CG1 4.11Å; L80-I94 HydrophobicContact CD1-CD1 3.7Å; L80-I94 HydrophobicContact CD1-CG1 3.78Å; I94-I96 HydrophobicContact CG2-CD1 4.12Å; I94-I96 HydrophobicContact CG2-CG1 3.93Å; I94-A116 WeakPolarHBondContact CA-O 3.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.23Å
95Q98.8Very high96.4Very high81 Ų8150.6 Ų50.638%0.37930%0.3SS..EExtended strand (participates in β ladder)trans-126.7137.3168.7-68.3169.6-102.600108.9F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.45Å; T9-Q95 HydrophobicContact CG2-CG 4.07Å; T93-Q95 HydrophobicContact CG2-CG 3.98Å; Q95-D115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 2.82Å; Q95-A116 PolarHBondContact O-N 2.9Å
96I98.6Very high96.3Very high6 Ų644.2 Ų44.23%0.03127%0.27CS..EExtended strand (participates in β ladder)trans-130.5132.6179.4-61.1164000108.2F7 F8 I94 Y98 Q114F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.33Å; F8-I96 HydrophobicContact CB-CB 4.24Å; F8-I96 HydrophobicContact CD2-CB 4.49Å; F8-I96 HydrophobicContact CD2-CD1 4.48Å; F8-I96 PolarHBondContact N-O 2.96Å; F8-I96 PolarHBondContact O-N 2.9Å; I94-I96 HydrophobicContact CG2-CD1 4.12Å; I94-I96 HydrophobicContact CG2-CG1 3.93Å; I96-Y98 HydrophobicContact CG2-CD1 4.19Å; I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.46Å
97M98.6Very high96.3Very high23 Ų2349.3 Ų49.311%0.11329%0.286CS..EExtended strand (participates in β ladder)trans-122.9129.9167.5-173.9-78.9-64.300109.4Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.06Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.27Å; M97-R113 CarbonylContact O-C 3.58Å; M97-R113 WeakPolarHBondContact O-CA 3.48Å; M97-Q114 HydrophobicContact CE-CB 4.27Å; M97-Q114 HydrophobicContact CE-CG 4.12Å; M97-Q114 PolarHBondContact N-O 3.1Å; M97-Q114 PolarHBondContact O-N 2.89Å
98Y98.4Very high96.4Very high32 Ų3247.9 Ų47.913%0.12527%0.27CS..EExtended strand (participates in β ladder)trans-146160170.371.8-81.7000111.4R5 Y6 F8 I96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.4Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.46Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.74Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.25Å; Y6-Y98 HydrophobicContact CG-CE2 4.22Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.9Å; Y6-Y98 PolarHBondContact O-N 3.18Å; F8-Y98 HydrophobicContact CD2-CE1 4.17Å; F8-Y98 HydrophobicContact CE1-CE1 4.19Å; F8-Y98 HydrophobicContact CE2-CD1 4.48Å; F8-Y98 AromaticContact CE2-CE1 3.5Å; F8-Y98 HydrophobicContact CE2-CE1 3.5Å; F8-Y98 VanDerWaalsContact CE2-CE1 3.5Å; F8-Y98 AromaticContact CZ-CE1 3.53Å; F8-Y98 HydrophobicContact CZ-CE1 3.53Å; F8-Y98 AromaticContact CZ-CZ 3.9Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.44Å; I96-Y98 HydrophobicContact CG2-CD1 4.19Å; Y98-Y112 WeakPolarHBondContact CA-O 3.42Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å
99G98.4Very high96.8Very high0 Ų046.5 Ų46.50%027%0.266CS..EExtended strand (participates in β ladder)trans159-179.6-177.600000114.1M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.5Å; G99-G111 CarbonylContact O-C 3.59Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å; G99-Y112 PolarHBondContact N-O 3.49Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 3.04Å; G99-L159 VanDerWaalsContact O-CD2 3.27Å; G99-L159 WeakPolarHBondContact O-CD2 3.22Å
100C98.6Very high97Very high0 Ų046.6 Ų46.60%025%0.248CC..EExtended strand (participates in β ladder)trans-135151.3-175.557.70000111.7S3 M4 F108 R110 L159 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.38Å; M4-C100 PolarHBondContact N-O 2.96Å; M4-C100 PolarHBondContact O-N 3.29Å; C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.05Å; C100-R110 CarbonylContact C-O 3.43Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; C100-L159 WeakPolarHBondContact CB-O 3.47Å; C100-C163 HydrophobicContact CB-CB 3.88Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.2Å; C100-C163 VanDerWaalsContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 3.18Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.15Å; C100-V164 HydrophobicContact CB-CG2 4.49Å
101D98.3Very high97.3Very high29 Ų2946 Ų4616%0.15524%0.243CC..EExtended strand (participates in β ladder)trans-118144.4176.9-63.84.9000110.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.58Å; H2-D101 WeakPolarHBondContact O-CA 3.32Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 2.69Å; R5-D101 VanDerWaalsContact CZ-OD1 3.29Å; R5-D101 IonicContact CZ-OD2 3.79Å; R5-D101 IonicContact NE-OD1 3.4Å; R5-D101 PolarHBondContact NE-OD1 2.8Å; R5-D101 IonicContact NH2-OD1 3.14Å; R5-D101 PolarHBondContact NH2-OD1 2.73Å; R5-D101 IonicContact NH2-OD2 3.56Å; R5-D101 PolarHBondContact NH2-OD2 3.05Å; D101-L109 PolarHBondContact O-N 3.49Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.16Å; D101-R110 PolarHBondContact O-N 3.48Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.2Å; D101-Y112 PolarHBondContact OD2-OH 2.8Å
102V98.2Very high97.3Very high1 Ų144.2 Ų44.21%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-129.4149.1-178.9-61.80000113S1 H2 R107 V164 L167 L171S1-V102 VanDerWaalsContact CB-O 3.27Å; S1-V102 WeakPolarHBondContact CB-O 3.43Å; H2-V102 HydrophobicContact CB-CG2 3.96Å; H2-V102 PolarHBondContact N-O 2.82Å; H2-V102 VanDerWaalsContact N-O 3.1Å; H2-V102 PolarHBondContact O-N 3.4Å; V102-R107 CarbonylContact C-O 3.53Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.28Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; V102-L167 HydrophobicContact CB-CD2 4.4Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; V102-L171 HydrophobicContact CG2-CD1 4.43Å
103G96.6Very high97.3Very high9 Ų944.8 Ų44.89%0.09323%0.226CC..  trans-67.7173.5175.100000112.9D105 G106 R107G103-D105 PolarHBondContact O-N 3.08Å; G103-G106 WeakPolarHBondContact O-CA 3.36Å; G103-G106 PolarHBondContact O-N 3.05Å; G103-R107 PolarHBondContact N-O 3.41Å
104S92.3Very high97.3Very high124 Ų12447.5 Ų47.587%0.86724%0.236SC*.THydrogen-bonded Turntrans-64.9-15.7168.945.10000113.2G106S104-G106 VanDerWaalsContact C-N 3.33Å
105D93.1Very high97.3Very high88 Ų8847.8 Ų47.847%0.47124%0.238SC..THydrogen-bonded Turntrans-90.65.9168.862.79.8000113.3G103 R107G103-D105 PolarHBondContact O-N 3.08Å; D105-R107 PolarHBondContact O-N 2.98Å; D105-R107 WeakPolarHBondContact OD1-CB 3.44Å; D105-R107 PolarHBondContact OD1-N 3.49Å; D105-R107 IonicContact OD1-NE 3.37Å; D105-R107 IonicContact OD2-CZ 2.73Å; D105-R107 IonicContact OD2-NE 3.77Å; D105-R107 PolarHBondContact OD2-NE 2.76Å; D105-R107 IonicContact OD2-NH2 3.66Å; D105-R107 PolarHBondContact OD2-NH2 3.01Å
106G93.4Very high97.3Very high16 Ų1644.8 Ų44.817%0.16523%0.227CC..  trans68.17.2-178.500000115.2G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.36Å; G103-G106 PolarHBondContact O-N 3.05Å; S104-G106 VanDerWaalsContact C-N 3.33Å; G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 3.01Å; G106-R168 PolarHBondContact O-NH2 2.87Å
107R96.7Very high97.3Very high167 Ų16745 Ų4563%0.6323%0.227SC*.  trans-78.4150.5176-67.5-172.5-68165.7-1.9111.4V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.53Å; V102-R107 WeakPolarHBondContact CA-O 3.45Å; V102-R107 WeakPolarHBondContact CB-O 3.28Å; G103-R107 PolarHBondContact N-O 3.41Å; D105-R107 PolarHBondContact O-N 2.98Å; D105-R107 WeakPolarHBondContact OD1-CB 3.44Å; D105-R107 PolarHBondContact OD1-N 3.49Å; D105-R107 IonicContact OD1-NE 3.37Å; D105-R107 IonicContact OD2-CZ 2.73Å; D105-R107 IonicContact OD2-NE 3.77Å; D105-R107 PolarHBondContact OD2-NE 2.76Å; D105-R107 IonicContact OD2-NH2 3.66Å; D105-R107 PolarHBondContact OD2-NH2 3.01Å; R107-L109 PolarHBondContact O-N 3.21Å
108F98Very high97.3Very high52 Ų5246.6 Ų46.623%0.22824%0.236CC..EExtended strand (participates in β ladder)trans-55.3133.1175-176.5-110.1000111.5C100 R110 G111 L129 L159 V164C100-F108 HydrophobicContact CB-CD2 4.39Å; C100-F108 HydrophobicContact CB-CE2 4.05Å; F108-R110 WeakPolarHBondContact CE2-O 3.16Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å; F108-L129 HydrophobicContact CE1-CD1 3.82Å; F108-L129 HydrophobicContact CZ-CD1 3.64Å; F108-L159 WeakPolarHBondContact CD2-O 3.3Å; F108-L159 WeakPolarHBondContact CE2-O 3.32Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.29Å
109L97.4Very high97.2Very high110 Ų11047.8 Ų47.858%0.57626%0.258SS*.EExtended strand (participates in β ladder)trans-111.7-46.6171.8-65.6179.4000111.8D101 R107D101-L109 PolarHBondContact O-N 3.49Å; R107-L109 PolarHBondContact O-N 3.21Å
110R97.3Very high97.2Very high86 Ų8655.3 Ų55.333%0.32529%0.291SS..EExtended strand (participates in β ladder)trans-158.4146.9-169.5-171.3164.5171.4134.14.2111.5C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.43Å; C100-R110 WeakPolarHBondContact CA-O 3.42Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 3.16Å; D101-R110 PolarHBondContact O-N 3.48Å; F108-R110 WeakPolarHBondContact CE2-O 3.16Å; R110-Y112 HydrophobicContact CB-CE2 4.17Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.5Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.46Å; R110-Y112 HydrophobicContact CG-CE2 3.74Å; R110-Y112 PolarHBondContact NE-OH 3.37Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.37Å; R110-E127 IonicContact CZ-OE2 3.9Å; R110-E127 IonicContact NH1-OE1 2.74Å; R110-E127 PolarHBondContact NH1-OE1 3.32Å; R110-E127 IonicContact NH1-OE2 2.7Å; R110-E127 PolarHBondContact NH1-OE2 2.81Å; R110-E127 VanDerWaalsContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 IonicContact NH2-OE1 3.83Å; R110-E127 PolarHBondContact NH2-OE1 3.14Å
111G97.8Very high97.2Very high6 Ų661.8 Ų61.86%0.06233%0.326CS..EExtended strand (participates in β ladder)trans-121.2154.3173.100000110.7G99 F108G99-G111 CarbonylContact O-C 3.59Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å; F108-G111 VanDerWaalsContact CZ-N 3.27Å
112Y97.2Very high97.2Very high41 Ų4161 Ų6116%0.16132%0.32CS..EExtended strand (participates in β ladder)trans-135.5139.4-177-59.6-98.4000110.4R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CE2 3.33Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.27Å; Y98-Y112 WeakPolarHBondContact CA-O 3.42Å; Y98-Y112 VanDerWaalsContact CB-O 3.26Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; G99-Y112 PolarHBondContact N-O 3.49Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 3.04Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.2Å; D101-Y112 PolarHBondContact OD2-OH 2.8Å; R110-Y112 HydrophobicContact CB-CE2 4.17Å; R110-Y112 VanDerWaalsContact CD-OH 3.27Å; R110-Y112 WeakPolarHBondContact CD-OH 3.5Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.46Å; R110-Y112 HydrophobicContact CG-CE2 3.74Å; R110-Y112 PolarHBondContact NE-OH 3.37Å
113R98.1Very high97.2Very high26 Ų2661 Ų6110%0.09832%0.321CS..EExtended strand (participates in β ladder)trans-146.4120157.7174.865.7-173.2-136.12.3107.2M97 D115 A124 L125 W132 L155M97-R113 CarbonylContact O-C 3.58Å; M97-R113 WeakPolarHBondContact O-CA 3.48Å; R113-D115 WeakPolarHBondContact CD-OD1 3.17Å; R113-D115 IonicContact CZ-OD1 2.8Å; R113-D115 IonicContact CZ-OD2 3.36Å; R113-D115 IonicContact NE-OD1 2.71Å; R113-D115 PolarHBondContact NE-OD1 2.85Å; R113-D115 IonicContact NE-OD2 3.19Å; R113-D115 PolarHBondContact NE-OD2 2.98Å; R113-D115 IonicContact NH2-OD1 2.69Å; R113-D115 IonicContact NH2-OD2 2.69Å; R113-D115 PolarHBondContact NH2-OD2 3.4Å; R113-A124 WeakPolarHBondContact O-CA 3.34Å; R113-L125 HydrophobicContact CB-CB 3.93Å; R113-L125 HydrophobicContact CB-CD2 4.28Å; R113-L125 PolarHBondContact O-N 3.44Å; R113-W132 HydrophobicContact CG-CH2 4.31Å; R113-W132 HydrophobicContact CG-CZ3 4.32Å; R113-L155 HydrophobicContact CB-CD1 4.49Å; R113-L155 HydrophobicContact CG-CD1 4.14Å
114Q98.4Very high97.3Very high90 Ų9061.9 Ų61.942%0.42133%0.327SS..EExtended strand (participates in β ladder)trans-139.1127.8-177.3-66.8178.3-1600108.8I96 M97 A124I96-Q114 CarbonylContact C-O 3.58Å; I96-Q114 WeakPolarHBondContact CA-O 3.46Å; M97-Q114 HydrophobicContact CE-CB 4.27Å; M97-Q114 HydrophobicContact CE-CG 4.12Å; M97-Q114 PolarHBondContact N-O 3.1Å; M97-Q114 PolarHBondContact O-N 2.89Å; Q114-A124 HydrophobicContact CG-CB 4.05Å
115D98.6Very high97.7Very high16 Ų1656.6 Ų56.69%0.08629%0.289CS..EExtended strand (participates in β ladder)trans-123.9135.5-175.9-62.449.1000107.9Q95 R113 Y122 I123Q95-D115 WeakPolarHBondContact O-CA 3.46Å; R113-D115 WeakPolarHBondContact CD-OD1 3.17Å; R113-D115 IonicContact CZ-OD1 2.8Å; R113-D115 IonicContact CZ-OD2 3.36Å; R113-D115 IonicContact NE-OD1 2.71Å; R113-D115 PolarHBondContact NE-OD1 2.85Å; R113-D115 IonicContact NE-OD2 3.19Å; R113-D115 PolarHBondContact NE-OD2 2.98Å; R113-D115 IonicContact NH2-OD1 2.69Å; R113-D115 IonicContact NH2-OD2 2.69Å; R113-D115 PolarHBondContact NH2-OD2 3.4Å; D115-Y122 WeakPolarHBondContact O-CA 3.49Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.4Å; D115-Y122 PolarHBondContact O-N 2.69Å; D115-I123 HydrophobicContact CB-CG2 3.91Å; D115-I123 PolarHBondContact N-O 2.99Å; D115-I123 PolarHBondContact O-N 3.21Å
116A98.8Very high97.9Very high18 Ų1854.5 Ų54.515%0.14928%0.278CS..EExtended strand (participates in β ladder)trans-133.5148.1-175.400000110.9I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 2.82Å; Q95-A116 PolarHBondContact O-N 2.9Å; A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å
117Y98.7Very high98.1Very high10 Ų1060.4 Ų60.44%0.03930%0.301CS..EExtended strand (participates in β ladder)trans-130.8132.9-178-171.1-119.8000111.4L77 L80 R81 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.28Å; L80-Y117 HydrophobicContact CB-CD1 4.31Å; L80-Y117 HydrophobicContact CB-CD2 4.17Å; L80-Y117 HydrophobicContact CB-CE1 3.92Å; L80-Y117 HydrophobicContact CB-CE2 3.78Å; L80-Y117 HydrophobicContact CB-CG 4.41Å; L80-Y117 HydrophobicContact CD1-CD1 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.42Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.42Å; L80-Y117 HydrophobicContact CD1-CE2 3.76Å; L80-Y117 HydrophobicContact CD1-CG 3.81Å; L80-Y117 HydrophobicContact CG-CD2 4.43Å; L80-Y117 HydrophobicContact CG-CE2 4.43Å; R81-Y117 PolarHBondContact N-OH 2.92Å; Y84-Y117 AromaticContact CD2-CD1 3.68Å; Y84-Y117 HydrophobicContact CD2-CD1 3.68Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.46Å; Y84-Y117 HydrophobicContact CE2-CD1 3.46Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.46Å; Y84-Y117 AromaticContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CE1 3.79Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.44Å; Q86-Y117 PolarHBondContact OE1-OH 2.86Å; Q86-Y117 VanDerWaalsContact OE1-OH 3.04Å; H92-Y117 HydrophobicContact CB-CE2 4.04Å; T93-Y117 CarbonylContact O-C 3.6Å; T93-Y117 WeakPolarHBondContact O-CA 3.33Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.29Å; I94-Y117 HydrophobicContact CG1-CD2 3.86Å; I94-Y117 HydrophobicContact CG1-CE2 4.23Å; Y117-G119 PolarHBondContact O-N 2.8Å; Y117-G119 VanDerWaalsContact O-N 3.1Å; Y117-K120 PolarHBondContact N-O 3.25Å; Y117-K120 PolarHBondContact O-N 2.98Å
118D98.1Very high98.1Very high58 Ų5856 Ų5631%0.3129%0.29SS..THydrogen-bonded Turntrans46.738.5-175.8-67.1-17.6000113.3Q86 H92 T93Q86-D118 PolarHBondContact NE2-OD2 2.83Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.16Å; H92-D118 IonicContact CE1-OD2 3.91Å; H92-D118 IonicContact CG-OD1 2.72Å; H92-D118 IonicContact CG-OD2 2.71Å; H92-D118 IonicContact ND1-OD1 3.51Å; H92-D118 PolarHBondContact ND1-OD1 3.5Å; H92-D118 IonicContact ND1-OD2 3.12Å; H92-D118 PolarHBondContact ND1-OD2 3.25Å; T93-D118 PolarHBondContact N-OD1 3.04Å; T93-D118 PolarHBondContact O-N 3.26Å
119G97.3Very high98.1Very high57 Ų5753.9 Ų53.959%0.58828%0.281SS*.THydrogen-bonded Turntrans78.416.7179.100000115.6Y117Y117-G119 PolarHBondContact O-N 2.8Å; Y117-G119 VanDerWaalsContact O-N 3.1Å
120K98.4Very high98Very high158 Ų15856.9 Ų56.969%0.68729%0.285SS*.EExtended strand (participates in β ladder)trans-126.3148.2178.2-60.4173.7-175.1171.10111.2A116 Y117 Y122A116-K120 CarbonylContact C-O 3.58Å; A116-K120 WeakPolarHBondContact CA-O 3.34Å; A116-K120 WeakPolarHBondContact CB-O 3.47Å; Y117-K120 PolarHBondContact N-O 3.25Å; Y117-K120 PolarHBondContact O-N 2.98Å; K120-Y122 PolarHBondContact O-N 3.4Å
121D98.6Very high98.1Very high135 Ų13554.6 Ų54.672%0.72228%0.282SS*.EExtended strand (participates in β ladder)trans-53.2134.7172.9-59.3-36.1000111A135D121-A135 HydrophobicContact CB-CB 4.33Å; D121-A135 WeakPolarHBondContact O-CB 3.25Å
122Y98.8Very high98.1Very high12 Ų1254.5 Ų54.55%0.04728%0.279CS..EExtended strand (participates in β ladder)trans-114.9-63.4177.5179.8-113.3000110.3L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.42Å; L80-Y122 HydrophobicContact CD2-CD2 4.49Å; L80-Y122 HydrophobicContact CD2-CE1 3.66Å; L80-Y122 HydrophobicContact CD2-CE2 3.73Å; L80-Y122 VanDerWaalsContact CD2-OH 3.29Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.45Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.18Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.31Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; D115-Y122 WeakPolarHBondContact O-CA 3.49Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.4Å; D115-Y122 PolarHBondContact O-N 2.69Å; K120-Y122 PolarHBondContact O-N 3.4Å; Y122-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 PolarHBondContact O-N 3.11Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.29Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.42Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.2Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.38Å; Y122-T142 PolarHBondContact OH-OG1 2.79Å
123I98.8Very high98.2Very high3 Ų356.2 Ų56.22%0.01530%0.295CS..EExtended strand (participates in β ladder)trans-146.5142.6177.7-166.5170.8000111.2D115 W132 T133 A134 T142 K143 W146D115-I123 HydrophobicContact CB-CG2 3.91Å; D115-I123 PolarHBondContact N-O 2.99Å; D115-I123 PolarHBondContact O-N 3.21Å; I123-W132 HydrophobicContact CD1-CB 4.21Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.36Å; I123-W132 HydrophobicContact CG1-CE3 3.95Å; I123-T133 CarbonylContact C-O 3.58Å; I123-T133 WeakPolarHBondContact CA-O 3.24Å; I123-T133 WeakPolarHBondContact CG1-O 3.43Å; I123-A134 HydrophobicContact CG1-CB 4.41Å; I123-T142 HydrophobicContact CD1-CG2 4.45Å; I123-K143 HydrophobicContact CD1-CB 3.81Å; I123-W146 HydrophobicContact CD1-CE3 3.89Å; I123-W146 HydrophobicContact CD1-CZ3 4.16Å; I123-W146 HydrophobicContact CG2-CE3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 3.94Å; I123-W146 HydrophobicContact CG2-CZ3 3.58Å
124A98.7Very high98.2Very high26 Ų2655.7 Ų55.722%0.21530%0.296CS..EExtended strand (participates in β ladder)trans-134.8139.5-179.800000111.4R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.34Å; Q114-A124 HydrophobicContact CG-CB 4.05Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.45Å
125L98.7Very high98.2Very high13 Ų1354.4 Ų54.47%0.06830%0.301CS..EExtended strand (participates in β ladder)trans-75.1130.1169.3-175.564.5000108.9R113 L129 W132 A152 L155 L159R113-L125 HydrophobicContact CB-CB 3.93Å; R113-L125 HydrophobicContact CB-CD2 4.28Å; R113-L125 PolarHBondContact O-N 3.44Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.11Å; L125-W132 HydrophobicContact CD1-CZ2 4.02Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; L125-A152 HydrophobicContact CD1-CB 3.95Å; L125-L155 HydrophobicContact CD2-CB 4.4Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å
126N98.4Very high98.2Very high45 Ų4556.5 Ų56.524%0.24131%0.312CS..  trans-76.8165.7-179.7-66.5-26.7000111.8D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.05Å; N126-L129 PolarHBondContact O-N 3.32Å; N126-S131 VanDerWaalsContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-O 2.73Å; N126-S131 PolarHBondContact ND2-OG 2.98Å; N126-T133 PolarHBondContact ND2-OG1 3.12Å; N126-T133 WeakPolarHBondContact OD1-CB 3.2Å; N126-T133 PolarHBondContact OD1-OG1 3.15Å
127E96.8Very high98.1Very high139 Ų13962.6 Ų62.665%0.6534%0.339SS*.THydrogen-bonded Turntrans-62.8-16.2-177.4-50.4-169.4178.900113.9R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 3.37Å; R110-E127 IonicContact CZ-OE2 3.9Å; R110-E127 IonicContact NH1-OE1 2.74Å; R110-E127 PolarHBondContact NH1-OE1 3.32Å; R110-E127 IonicContact NH1-OE2 2.7Å; R110-E127 PolarHBondContact NH1-OE2 2.81Å; R110-E127 VanDerWaalsContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 IonicContact NH2-OE1 3.83Å; R110-E127 PolarHBondContact NH2-OE1 3.14Å; E127-L129 PolarHBondContact O-N 2.93Å
128D96.9Very high98.1Very high74 Ų7462.6 Ų62.640%0.39634%0.341SS..THydrogen-bonded Turntrans-75.2-11.8173.568.52.3000113.9N126 R130 S131N126-D128 PolarHBondContact O-N 2.05Å; D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 2.34Å; D128-R130 PolarHBondContact OD1-N 2.55Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.08Å; D128-S131 PolarHBondContact OD1-OG 3.27Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
129L97.6Very high98.1Very high9 Ų959.9 Ų59.95%0.04733%0.326CS..SBendtrans52.935.6-173.6-51.6174000113F108 L125 N126 E127 R156 L159F108-L129 HydrophobicContact CE1-CD1 3.82Å; F108-L129 HydrophobicContact CZ-CD1 3.64Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.28Å; N126-L129 PolarHBondContact O-N 3.32Å; E127-L129 PolarHBondContact O-N 2.93Å; L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.81Å; L129-R156 HydrophobicContact CD1-CG 4.06Å; L129-L159 HydrophobicContact CD2-CD1 4.25Å
130R96.9Very high98.1Very high173 Ų17359.9 Ų59.965%0.65331%0.311SS*.SBendtrans-140.5-35.4-176.9-66.7168.1-166-125.85.4113D128D128-R130 WeakPolarHBondContact O-CG 3.48Å; D128-R130 PolarHBondContact O-N 2.34Å; D128-R130 PolarHBondContact OD1-N 2.55Å
131S97.6Very high98.1Very high38 Ų3855.4 Ų55.427%0.26629%0.294SS..  trans-113.1156.9-175.566.90000112.3N126 D128N126-S131 VanDerWaalsContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-O 3.39Å; N126-S131 PolarHBondContact N-O 2.87Å; N126-S131 PolarHBondContact ND2-O 2.73Å; N126-S131 PolarHBondContact ND2-OG 2.98Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.08Å; D128-S131 PolarHBondContact OD1-OG 3.27Å; D128-S131 WeakPolarHBondContact OD2-CB 3.49Å; D128-S131 PolarHBondContact OD2-OG 3.15Å
132W98.6Very high98.1Very high3 Ų349.7 Ų49.71%0.01126%0.264CS..EExtended strand (participates in β ladder)trans-115.9136.1-175.2-63.798.7000111.9R113 I123 A124 L125 K143 W146 E151 A152 L155R113-W132 HydrophobicContact CG-CH2 4.31Å; R113-W132 HydrophobicContact CG-CZ3 4.32Å; I123-W132 HydrophobicContact CD1-CB 4.21Å; I123-W132 HydrophobicContact CD1-CD2 4.34Å; I123-W132 HydrophobicContact CD1-CE3 4.13Å; I123-W132 HydrophobicContact CD1-CG 4.4Å; I123-W132 HydrophobicContact CG1-CB 4.36Å; I123-W132 HydrophobicContact CG1-CE3 3.95Å; A124-W132 WeakPolarHBondContact O-CA 3.33Å; L125-W132 HydrophobicContact CB-CE3 4.02Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.11Å; L125-W132 HydrophobicContact CD1-CZ2 4.02Å; L125-W132 HydrophobicContact CD1-CZ3 4.22Å; W132-K143 HydrophobicContact CB-CD 4.02Å; W132-K143 HydrophobicContact CB-CG 4.02Å; W132-K143 WeakPolarHBondContact O-CE 3.47Å; W132-K143 PolarHBondContact O-NZ 3.19Å; W132-W146 HydrophobicContact CD2-CE3 4.06Å; W132-W146 AromaticContact CE2-CE3 3.88Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.07Å; W132-W146 HydrophobicContact CH2-CD2 4.5Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 AromaticContact CH2-CZ3 3.49Å; W132-W146 HydrophobicContact CH2-CZ3 3.49Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.49Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.57Å; W132-W146 HydrophobicContact CZ2-CE3 3.57Å; W132-W146 HydrophobicContact CZ2-CZ3 4.16Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 AromaticContact CZ3-CZ3 3.45Å; W132-W146 HydrophobicContact CZ3-CZ3 3.45Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.45Å; W132-E151 HydrophobicContact CZ2-CB 4.31Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; W132-L155 HydrophobicContact CH2-CD1 3.45Å; W132-L155 VanDerWaalsContact CH2-CD1 3.45Å; W132-L155 HydrophobicContact CZ2-CD1 3.81Å
133T98.6Very high98.1Very high78 Ų7851.1 Ų51.148%0.47927%0.27SS..EExtended strand (participates in β ladder)trans-99.3125.5165-66.80000108.9I123 A124 N126I123-T133 CarbonylContact C-O 3.58Å; I123-T133 WeakPolarHBondContact CA-O 3.24Å; I123-T133 WeakPolarHBondContact CG1-O 3.43Å; A124-T133 PolarHBondContact N-O 2.91Å; A124-T133 PolarHBondContact O-N 3.45Å; N126-T133 PolarHBondContact ND2-OG1 3.12Å; N126-T133 WeakPolarHBondContact OD1-CB 3.2Å; N126-T133 PolarHBondContact OD1-OG1 3.15Å
134A98.6Very high98.1Very high15 Ų1557.9 Ų57.912%0.12430%0.296CS..EExtended strand (participates in β ladder)trans-118.2125.8-177.500000109.1I123 A139 Q140 K143I123-A134 HydrophobicContact CG1-CB 4.41Å; A134-A139 HydrophobicContact CB-CB 3.66Å; A134-Q140 HydrophobicContact CB-CG 4.42Å; A134-K143 HydrophobicContact CB-CB 4.15Å; A134-K143 HydrophobicContact CB-CD 4.13Å
135A98.4Very high98.1Very high63 Ų6362.3 Ų62.352%0.52131%0.31SS..SBendtrans-70.7-33.1-168.100000113.9D121 Y122D121-A135 HydrophobicContact CB-CB 4.33Å; D121-A135 WeakPolarHBondContact O-CB 3.25Å; Y122-A135 WeakPolarHBondContact O-CB 3.31Å; Y122-A135 PolarHBondContact O-N 3.11Å
136D98Very high98Very high59 Ų5964.1 Ų64.132%0.31632%0.316SS..SBendtrans-145.8-176.4-17872.127.5000113.7Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.21Å; Y84-D136 PolarHBondContact OH-OD2 3.05Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.38Å; D136-A138 PolarHBondContact OD1-N 3.33Å; D136-A139 WeakPolarHBondContact O-CB 3.13Å; D136-A139 PolarHBondContact O-N 2.64Å; D136-A139 PolarHBondContact OD1-N 2.91Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.23Å; D136-Q140 PolarHBondContact O-N 2.73Å
137M97.7Very high98Very high147 Ų14766 Ų6672%0.72432%0.323SS*.THydrogen-bonded Turntrans-66.6-22.9-178.7-69.3-61-63.400115
138A97.6Very high98.1Very high10 Ų1063.3 Ų63.38%0.08333%0.325CS..THydrogen-bonded Turntrans-79.9-38.2172.500000110.7Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CE1-CB 3.68Å; Y84-A138 HydrophobicContact CE2-CB 4.09Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 3.29Å; Y122-A138 VanDerWaalsContact OH-O 3.12Å; D136-A138 VanDerWaalsContact C-N 3.31Å; D136-A138 PolarHBondContact O-N 3Å; D136-A138 WeakPolarHBondContact OD1-CA 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.38Å; D136-A138 PolarHBondContact OD1-N 3.33Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.17Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.91Å; A138-I141 VanDerWaalsContact O-N 3.08Å
139A98.4Very high98.2Very high0 Ų062 Ų620%033%0.325CS..Hα-helixtrans-62.5-34.1171.500000112.6Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.76Å; Y122-A139 VanDerWaalsContact CE2-CA 3.42Å; Y122-A139 HydrophobicContact CE2-CB 3.62Å; Y122-A139 HydrophobicContact CG-CB 4.31Å; Y122-A139 WeakPolarHBondContact O-CB 3.2Å; A134-A139 HydrophobicContact CB-CB 3.66Å; D136-A139 WeakPolarHBondContact O-CB 3.13Å; D136-A139 PolarHBondContact O-N 2.64Å; D136-A139 PolarHBondContact OD1-N 2.91Å; A139-I141 PolarHBondContact O-N 3.33Å; A139-T142 PolarHBondContact O-N 2.63Å; A139-T142 VanDerWaalsContact O-N 3.16Å; A139-K143 WeakPolarHBondContact O-CB 3.14Å; A139-K143 PolarHBondContact O-N 3.23Å
140Q98.6Very high98.1Very high57 Ų5766.8 Ų66.827%0.26635%0.347SS..Hα-helixtrans-60-22.6172.3-67.7-71.4-24.100113.4A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 4.42Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 3.23Å; D136-Q140 PolarHBondContact O-N 2.73Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.17Å; Q140-R144 WeakPolarHBondContact O-CD 3.45Å; Q140-R144 VanDerWaalsContact O-CG 3.25Å; Q140-R144 WeakPolarHBondContact O-CG 3.27Å; Q140-R144 PolarHBondContact O-N 3.1Å; Q140-R144 PolarHBondContact O-NE 2.81Å
141I98.3Very high98.1Very high64 Ų6461.4 Ų61.433%0.32833%0.329SS..Hα-helixtrans-72.6-47.9174.3-53.9173.5000109.9Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 3.99Å; Y83-I141 HydrophobicContact CD2-CD1 4.42Å; Y83-I141 HydrophobicContact CE1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.21Å; Y83-I141 HydrophobicContact CE2-CG2 4.26Å; Y83-I141 HydrophobicContact CG-CD1 4.1Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.91Å; A138-I141 VanDerWaalsContact O-N 3.08Å; A139-I141 PolarHBondContact O-N 3.33Å; I141-R144 PolarHBondContact O-N 3.34Å; I141-K145 PolarHBondContact O-N 3.41Å
142T98.3Very high98.2Very high16 Ų1659.9 Ų59.910%0.09832%0.319CS..Hα-helixtrans-67.1-42.4178.6-63.40000111.5Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 WeakPolarHBondContact OH-CB 3.38Å; Y122-T142 PolarHBondContact OH-OG1 2.79Å; I123-T142 HydrophobicContact CD1-CG2 4.45Å; A139-T142 PolarHBondContact O-N 2.63Å; A139-T142 VanDerWaalsContact O-N 3.16Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.37Å; T142-K145 WeakPolarHBondContact O-CB 3.2Å; T142-K145 PolarHBondContact O-N 2.89Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.94Å; T142-W146 PolarHBondContact O-N 2.79Å
143K98.6Very high98.1Very high41 Ų4165.9 Ų65.918%0.17835%0.347CS..Hα-helixtrans-49.3-52.7172.6172.8167.3179171.80112.1I123 W132 A134 A139 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.81Å; W132-K143 HydrophobicContact CB-CD 4.02Å; W132-K143 HydrophobicContact CB-CG 4.02Å; W132-K143 WeakPolarHBondContact O-CE 3.47Å; W132-K143 PolarHBondContact O-NZ 3.19Å; A134-K143 HydrophobicContact CB-CB 4.15Å; A134-K143 HydrophobicContact CB-CD 4.13Å; A139-K143 WeakPolarHBondContact O-CB 3.14Å; A139-K143 PolarHBondContact O-N 3.23Å; K143-K145 VanDerWaalsContact C-N 3.3Å; K143-K145 PolarHBondContact O-N 2.84Å; K143-W146 PolarHBondContact O-N 2.7Å; K143-E147 WeakPolarHBondContact CE-OE1 3.31Å; K143-E147 WeakPolarHBondContact CE-OE2 3.35Å; K143-E147 HydrophobicContact CG-CG 4.27Å; K143-E147 WeakPolarHBondContact CG-OE2 3.35Å; K143-E147 IonicContact NZ-OE1 3.68Å; K143-E147 WeakPolarHBondContact O-CB 3.47Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.04Å
144R98.6Very high97.9Very high145 Ų14568.1 Ų68.155%0.54735%0.352SS..Hα-helixtrans-62.9-34-179.9-68.4166.5-165.31596.9113Q140 I141 T142 A148Q140-R144 WeakPolarHBondContact O-CD 3.45Å; Q140-R144 VanDerWaalsContact O-CG 3.25Å; Q140-R144 WeakPolarHBondContact O-CG 3.27Å; Q140-R144 PolarHBondContact O-N 3.1Å; Q140-R144 PolarHBondContact O-NE 2.81Å; I141-R144 PolarHBondContact O-N 3.34Å; T142-R144 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.37Å; R144-A148 VanDerWaalsContact O-CB 3.29Å; R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.16Å; R144-A148 VanDerWaalsContact O-N 3.11Å
145K98.1Very high97.8Very high120 Ų12069 Ų6952%0.52236%0.355SS..Hα-helixtrans-66.8-48.2174.1-71.6175.7170.5-177.90111Y83 I141 T142 K143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.01Å; I141-K145 PolarHBondContact O-N 3.41Å; T142-K145 WeakPolarHBondContact O-CB 3.2Å; T142-K145 PolarHBondContact O-N 2.89Å; K143-K145 VanDerWaalsContact C-N 3.3Å; K143-K145 PolarHBondContact O-N 2.84Å; K145-A148 PolarHBondContact O-N 2.85Å; K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.23Å; K145-A149 PolarHBondContact O-N 2.89Å
146W98.2Very high97.8Very high50 Ų5070.3 Ų70.319%0.18935%0.346CS..Hα-helixtrans-69.2-33.8-178.9-71.6-0.6000113.2I123 W132 T142 K143 H150 E151I123-W146 HydrophobicContact CD1-CE3 3.89Å; I123-W146 HydrophobicContact CD1-CZ3 4.16Å; I123-W146 HydrophobicContact CG2-CE3 4.36Å; I123-W146 HydrophobicContact CG2-CH2 3.94Å; I123-W146 HydrophobicContact CG2-CZ3 3.58Å; W132-W146 HydrophobicContact CD2-CE3 4.06Å; W132-W146 AromaticContact CE2-CE3 3.88Å; W132-W146 AromaticContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CE3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 4.07Å; W132-W146 HydrophobicContact CH2-CD2 4.5Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 AromaticContact CH2-CZ3 3.49Å; W132-W146 HydrophobicContact CH2-CZ3 3.49Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.49Å; W132-W146 HydrophobicContact CZ2-CD2 4.4Å; W132-W146 AromaticContact CZ2-CE3 3.57Å; W132-W146 HydrophobicContact CZ2-CE3 3.57Å; W132-W146 HydrophobicContact CZ2-CZ3 4.16Å; W132-W146 AromaticContact CZ3-CE3 3.6Å; W132-W146 HydrophobicContact CZ3-CE3 3.6Å; W132-W146 AromaticContact CZ3-CZ3 3.45Å; W132-W146 HydrophobicContact CZ3-CZ3 3.45Å; W132-W146 VanDerWaalsContact CZ3-CZ3 3.45Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.23Å; T142-W146 HydrophobicContact CG2-CH2 4.43Å; T142-W146 HydrophobicContact CG2-CZ2 3.94Å; T142-W146 PolarHBondContact O-N 2.79Å; K143-W146 PolarHBondContact O-N 2.7Å; W146-H150 PolarHBondContact O-N 2.9Å; W146-H150 VanDerWaalsContact O-N 3.1Å; W146-E151 HydrophobicContact CB-CB 4.04Å; W146-E151 HydrophobicContact CB-CG 3.81Å; W146-E151 HydrophobicContact CG-CB 4.27Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 2.91Å
147E98.4Very high97.8Very high84 Ų8470.7 Ų70.739%0.39336%0.358SS..Hα-helixtrans-65.7-45.4170.3-72.6175.2145.600111.2K143 A149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.31Å; K143-E147 WeakPolarHBondContact CE-OE2 3.35Å; K143-E147 HydrophobicContact CG-CG 4.27Å; K143-E147 WeakPolarHBondContact CG-OE2 3.35Å; K143-E147 IonicContact NZ-OE1 3.68Å; K143-E147 WeakPolarHBondContact O-CB 3.47Å; K143-E147 WeakPolarHBondContact O-CG 3.41Å; K143-E147 PolarHBondContact O-N 3.04Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 2.99Å; E147-H150 PolarHBondContact O-N 2.86Å
148A98.3Very high97.8Very high83 Ų8366.8 Ų66.869%0.68634%0.335SS*.Hα-helixtrans-69.8-22.5177.300000114.1R144 K145R144-A148 VanDerWaalsContact O-CB 3.29Å; R144-A148 WeakPolarHBondContact O-CB 3.45Å; R144-A148 PolarHBondContact O-N 3.16Å; R144-A148 VanDerWaalsContact O-N 3.11Å; K145-A148 PolarHBondContact O-N 2.85Å
149A97.8Very high97.8Very high48 Ų4866.3 Ų66.340%0.39733%0.331SS..THydrogen-bonded Turntrans-96.11.6176.100000113.8K145 E147 E151K145-A149 VanDerWaalsContact O-CB 3.31Å; K145-A149 WeakPolarHBondContact O-CB 3.23Å; K145-A149 PolarHBondContact O-N 2.89Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 2.99Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 2.57Å
150H97.1Very high97.7Very high108 Ų10869.2 Ų69.250%0.535%0.347SS..THydrogen-bonded Turntrans56.630.3-179.4-64.6-107.3000114.5W146 E147 A152 E153W146-H150 PolarHBondContact O-N 2.9Å; W146-H150 VanDerWaalsContact O-N 3.1Å; E147-H150 PolarHBondContact O-N 2.86Å; H150-A152 PolarHBondContact O-N 2.91Å; H150-A152 VanDerWaalsContact O-N 3.13Å; H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CE1-OE1 2.7Å; H150-E153 IonicContact CG-OE1 3.99Å; H150-E153 IonicContact ND1-OE1 2.79Å; H150-E153 PolarHBondContact ND1-OE1 2.83Å; H150-E153 WeakPolarHBondContact O-CB 3.39Å; H150-E153 PolarHBondContact O-N 2.88Å
151E97.2Very high97.7Very high60 Ų6067.7 Ų67.728%0.2835%0.347SS..Hα-helixtrans-58.4-32.4-174.4-61.7-67.8-17900113.3W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.31Å; W146-E151 HydrophobicContact CB-CB 4.04Å; W146-E151 HydrophobicContact CB-CG 3.81Å; W146-E151 HydrophobicContact CG-CB 4.27Å; W146-E151 HydrophobicContact CG-CG 3.83Å; W146-E151 PolarHBondContact O-N 2.91Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 2.57Å; E151-E153 PolarHBondContact O-N 2.82Å; E151-Q154 PolarHBondContact O-N 2.81Å; E151-Q154 PolarHBondContact OE2-NE2 2.9Å; E151-L155 WeakPolarHBondContact O-CB 3.32Å; E151-L155 WeakPolarHBondContact O-CG 3.46Å; E151-L155 PolarHBondContact O-N 2.86Å
152A97.8Very high97.6Very high6 Ų667.4 Ų67.45%0.0535%0.348CS..Hα-helixtrans-62.2-30.8176.900000112.5L125 W132 H150 R156L125-A152 HydrophobicContact CD1-CB 3.95Å; W132-A152 HydrophobicContact CZ2-CB 4.27Å; H150-A152 PolarHBondContact O-N 2.91Å; H150-A152 VanDerWaalsContact O-N 3.13Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 2.92Å
153E96.9Very high97.6Very high129 Ų12966.6 Ų66.660%0.60334%0.343SS*.Hα-helixtrans-71.7-40.4178.2-61.1-178.1-149.200111.3H150 E151 A157H150-E153 HydrophobicContact CB-CG 4.42Å; H150-E153 IonicContact CE1-OE1 2.7Å; H150-E153 IonicContact CG-OE1 3.99Å; H150-E153 IonicContact ND1-OE1 2.79Å; H150-E153 PolarHBondContact ND1-OE1 2.83Å; H150-E153 WeakPolarHBondContact O-CB 3.39Å; H150-E153 PolarHBondContact O-N 2.88Å; E151-E153 PolarHBondContact O-N 2.82Å; E153-A157 PolarHBondContact O-N 3Å
154Q95Very high97.6Very high125 Ų12564.9 Ų64.958%0.58434%0.336SS*.Hα-helixtrans-66.3-48.1175.2-60.8-173.762.500111.4E151 R156 A157 Y158E151-Q154 PolarHBondContact O-N 2.81Å; E151-Q154 PolarHBondContact OE2-NE2 2.9Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 2.87Å; Q154-A157 PolarHBondContact O-N 2.75Å; Q154-Y158 PolarHBondContact O-N 2.71Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å
155L97Very high97.6Very high35 Ų3563.8 Ų63.818%0.18334%0.337CS..Hα-helixtrans-61.3-42.3176.4-75.3168.1000111.5R113 L125 W132 E151 A157 Y158 L159R113-L155 HydrophobicContact CB-CD1 4.49Å; R113-L155 HydrophobicContact CG-CD1 4.14Å; L125-L155 HydrophobicContact CD2-CB 4.4Å; W132-L155 HydrophobicContact CH2-CD1 3.45Å; W132-L155 VanDerWaalsContact CH2-CD1 3.45Å; W132-L155 HydrophobicContact CZ2-CD1 3.81Å; E151-L155 WeakPolarHBondContact O-CB 3.32Å; E151-L155 WeakPolarHBondContact O-CG 3.46Å; E151-L155 PolarHBondContact O-N 2.86Å; L155-A157 PolarHBondContact O-N 3.16Å; L155-Y158 PolarHBondContact O-N 2.89Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 2.89Å
156R97.6Very high97.6Very high89 Ų8961.5 Ų61.534%0.33633%0.325SS..Hα-helixtrans-61-43.1175.9-176.1176.7174.2-126.6-22111.9L129 A152 Q154 Y158 L159 D160L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.81Å; L129-R156 HydrophobicContact CD1-CG 4.06Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 2.92Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 2.87Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.87Å; R156-L159 PolarHBondContact O-N 2.85Å; R156-D160 HydrophobicContact CG-CB 4.47Å; R156-D160 IonicContact CZ-OD2 2.73Å; R156-D160 IonicContact NE-OD2 3.16Å; R156-D160 IonicContact NH2-OD2 3.05Å; R156-D160 PolarHBondContact NH2-OD2 3.42Å; R156-D160 WeakPolarHBondContact O-CB 3.31Å; R156-D160 PolarHBondContact O-N 2.97Å
157A97.5Very high97.6Very high68 Ų6859.1 Ų59.156%0.56232%0.316SS*.Hα-helixtrans-60.6-38.3177.500000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 3Å; Q154-A157 PolarHBondContact O-N 2.75Å; L155-A157 PolarHBondContact O-N 3.16Å; A157-G161 PolarHBondContact O-N 3.39Å
158Y97.6Very high97.6Very high64 Ų6460.9 Ų60.925%0.25132%0.319SS..Iπ-helixtrans-68.1-47.1171.9174.6-95.1000112.6Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.7Å; Y98-Y158 HydrophobicContact CE2-CE1 3.7Å; Q154-Y158 PolarHBondContact O-N 2.71Å; Q154-Y158 VanDerWaalsContact O-N 3.15Å; L155-Y158 PolarHBondContact O-N 2.89Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.87Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-T162 HydrophobicContact CD2-CG2 4.15Å; Y158-T162 HydrophobicContact CE2-CG2 4.12Å; Y158-T162 PolarHBondContact O-N 2.9Å; Y158-C163 HydrophobicContact CD1-CB 4.2Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 VanDerWaalsContact O-CB 3.23Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.03Å
159L98.3Very high97.5Very high1 Ų162.6 Ų62.61%0.00531%0.308CS..Iπ-helixtrans-71.8-40.8-171.8-69.9172.3000113.8G99 C100 F108 L125 L129 L155 R156G99-L159 VanDerWaalsContact O-CD2 3.27Å; G99-L159 WeakPolarHBondContact O-CD2 3.22Å; C100-L159 WeakPolarHBondContact CB-O 3.47Å; F108-L159 WeakPolarHBondContact CD2-O 3.3Å; F108-L159 WeakPolarHBondContact CE2-O 3.32Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å; L129-L159 HydrophobicContact CD2-CD1 4.25Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 WeakPolarHBondContact O-CG 3.41Å; L155-L159 PolarHBondContact O-N 2.89Å; R156-L159 PolarHBondContact O-N 2.85Å
160D96.7Very high97.5Very high60 Ų6060.4 Ų60.432%0.32129%0.289SS..Iπ-helixtrans-80.1-30.5-179.9-156.6-12.1000110.6R156R156-D160 HydrophobicContact CG-CB 4.47Å; R156-D160 IonicContact CZ-OD2 2.73Å; R156-D160 IonicContact NE-OD2 3.16Å; R156-D160 IonicContact NH2-OD2 3.05Å; R156-D160 PolarHBondContact NH2-OD2 3.42Å; R156-D160 WeakPolarHBondContact O-CB 3.31Å; R156-D160 PolarHBondContact O-N 2.97Å
161G97.5Very high97.5Very high26 Ų2655.9 Ų55.927%0.26827%0.269SS..Iπ-helixtrans-103.8-96-179.400000114.2A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.39Å; Y158-G161 CarbonylContact O-C 3.58Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.84Å; G161-C163 VanDerWaalsContact O-N 3.11Å; G161-V164 WeakPolarHBondContact O-CA 3.43Å; G161-V164 WeakPolarHBondContact O-CB 3.15Å; G161-V164 PolarHBondContact O-N 2.86Å; G161-E165 PolarHBondContact O-N 3.22Å; G161-E165 VanDerWaalsContact O-N 3.12Å
162T97.6Very high97.5Very high57 Ų5758.3 Ų58.335%0.3528%0.28SS..Iπ-helixtrans-54-35.9-167.5-57.30000114.6Y158 E165 W166Y158-T162 HydrophobicContact CD2-CG2 4.15Å; Y158-T162 HydrophobicContact CE2-CG2 4.12Å; Y158-T162 PolarHBondContact O-N 2.9Å; T162-E165 PolarHBondContact O-N 3.14Å; T162-W166 PolarHBondContact O-N 3.42Å
163C98.4Very high97.4Very high0 Ų060.3 Ų60.30%029%0.29CS..Hα-helixtrans-62.6-43.6175.7-175.80000111.8M4 C100 Y158 G161 W166 L167M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 VanDerWaalsContact CE-O 3.25Å; M4-C163 WeakPolarHBondContact CE-O 3.36Å; M4-C163 WeakPolarHBondContact CE-SG 3.48Å; C100-C163 HydrophobicContact CB-CB 3.88Å; C100-C163 WeakPolarHBondContact CB-SG 3.34Å; C100-C163 PolarHBondContact N-SG 3.2Å; C100-C163 VanDerWaalsContact N-SG 3.37Å; C100-C163 WeakPolarHBondContact SG-CB 3.46Å; C100-C163 PolarHBondContact SG-O 3.18Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.2Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 VanDerWaalsContact O-CB 3.23Å; Y158-C163 WeakPolarHBondContact O-CB 3.32Å; Y158-C163 PolarHBondContact O-N 3.03Å; G161-C163 VanDerWaalsContact C-N 3.27Å; G161-C163 PolarHBondContact O-N 2.84Å; G161-C163 VanDerWaalsContact O-N 3.11Å; C163-W166 PolarHBondContact O-N 2.77Å; C163-L167 WeakPolarHBondContact O-CB 3.2Å; C163-L167 PolarHBondContact O-N 3.2Å
164V98.4Very high97.4Very high5 Ų554.2 Ų54.23%0.0326%0.262CS..Hα-helixtrans-67.4-38.1177.8174.10000111.2C100 V102 F108 G161 R168C100-V164 HydrophobicContact CB-CG2 4.49Å; V102-V164 HydrophobicContact CG1-CB 4.42Å; V102-V164 HydrophobicContact CG1-CG1 3.92Å; V102-V164 HydrophobicContact CG1-CG2 4.05Å; F108-V164 HydrophobicContact CB-CG2 4.04Å; F108-V164 HydrophobicContact CD2-CG2 3.62Å; F108-V164 HydrophobicContact CG-CG2 4.29Å; G161-V164 WeakPolarHBondContact O-CA 3.43Å; G161-V164 WeakPolarHBondContact O-CB 3.15Å; G161-V164 PolarHBondContact O-N 2.86Å; V164-R168 WeakPolarHBondContact O-CB 3.43Å; V164-R168 VanDerWaalsContact O-CG 3.26Å; V164-R168 WeakPolarHBondContact O-CG 3.29Å; V164-R168 PolarHBondContact O-N 3.18Å
165E98.1Very high97.3Very high121 Ų12152.6 Ų52.657%0.56525%0.253SS*.Hα-helixtrans-63.3-47.7176.4-65.2177.1145.300111.8G161 T162 R169G161-E165 PolarHBondContact O-N 3.22Å; G161-E165 VanDerWaalsContact O-N 3.12Å; T162-E165 PolarHBondContact O-N 3.14Å; E165-R169 PolarHBondContact O-N 2.79Å; E165-R169 VanDerWaalsContact O-N 3.1Å
166W98.1Very high97.1Very high73 Ų7359.6 Ų59.628%0.27729%0.285SS..Hα-helixtrans-65.6-43.6175.7-79.4113.3000112.7M4 Y58 T162 C163 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.05Å; M4-W166 HydrophobicContact SD-CB 4.43Å; Y58-W166 AromaticContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CH2 3.59Å; Y58-W166 HydrophobicContact CD2-CZ2 4.17Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.44Å; Y58-W166 HydrophobicContact CE2-CH2 4.03Å; Y58-W166 HydrophobicContact CE2-CZ2 4.49Å; Y58-W166 AromaticContact CE2-CZ3 4Å; Y58-W166 HydrophobicContact CE2-CZ3 4Å; T162-W166 PolarHBondContact O-N 3.42Å; C163-W166 PolarHBondContact O-N 2.77Å; W166-R168 PolarHBondContact O-N 3Å; W166-R169 WeakPolarHBondContact O-CB 3.19Å; W166-R169 PolarHBondContact O-N 3.24Å; W166-R169 VanDerWaalsContact O-N 3.15Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.38Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 AromaticContact CE3-CZ 3.61Å; W166-Y170 AromaticContact CZ3-CE1 3.99Å; W166-Y170 HydrophobicContact CZ3-CE1 3.99Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.36Å
167L98.4Very high96.9Very high0 Ų057.9 Ų57.90%028%0.284CS..Hα-helixtrans-60-44.4177.4174.653.1000111.6H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; M4-L167 HydrophobicContact CB-CB 4.08Å; M4-L167 HydrophobicContact CB-CD1 4.04Å; M4-L167 HydrophobicContact CB-CD2 4.14Å; M4-L167 HydrophobicContact CB-CG 4.3Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.27Å; V102-L167 HydrophobicContact CB-CD2 4.4Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.69Å; V102-L167 HydrophobicContact CG2-CG 4.18Å; C163-L167 WeakPolarHBondContact O-CB 3.2Å; C163-L167 PolarHBondContact O-N 3.2Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.92Å; L167-Y170 PolarHBondContact O-N 3.17Å; L167-L171 HydrophobicContact CD1-CD1 3.73Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 3.92Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 WeakPolarHBondContact O-CD1 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.31Å; L167-L171 PolarHBondContact O-N 3.02Å
168R97.7Very high96.6Very high121 Ų12154.8 Ų54.846%0.45726%0.258SS..Hα-helixtrans-59.2-43.5173.5-73.5171.4-176.3166.84.4112.4G106 V164 W166 L171 E172G106-R168 VanDerWaalsContact O-CZ 3.24Å; G106-R168 PolarHBondContact O-NE 3.01Å; G106-R168 PolarHBondContact O-NH2 2.87Å; V164-R168 WeakPolarHBondContact O-CB 3.43Å; V164-R168 VanDerWaalsContact O-CG 3.26Å; V164-R168 WeakPolarHBondContact O-CG 3.29Å; V164-R168 PolarHBondContact O-N 3.18Å; W166-R168 PolarHBondContact O-N 3Å; R168-L171 PolarHBondContact O-N 2.79Å; R168-E172 PolarHBondContact O-N 2.93Å
169R97.3Very high96.4Very high119 Ų11955.9 Ų55.945%0.44927%0.266SS..Hα-helixtrans-62.1-46.8177.1178.6175.4173.5133.34.4111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 2.92Å; E54-R169 IonicContact OE1-NE 2.87Å; E54-R169 PolarHBondContact OE1-NE 3.14Å; E54-R169 IonicContact OE1-NH2 3.53Å; E54-R169 PolarHBondContact OE1-NH2 2.78Å; E54-R169 IonicContact OE2-CZ 3.78Å; E54-R169 IonicContact OE2-NE 3.82Å; E54-R169 IonicContact OE2-NH2 3.65Å; E54-R169 PolarHBondContact OE2-NH2 3.08Å; E165-R169 PolarHBondContact O-N 2.79Å; E165-R169 VanDerWaalsContact O-N 3.1Å; W166-R169 WeakPolarHBondContact O-CB 3.19Å; W166-R169 PolarHBondContact O-N 3.24Å; W166-R169 VanDerWaalsContact O-N 3.15Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 2.92Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.76Å; R169-E172 PolarHBondContact O-N 2.85Å; R169-N173 VanDerWaalsContact O-CB 3.3Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 VanDerWaalsContact O-CG 3.24Å; R169-N173 PolarHBondContact O-N 3.29Å; R169-N173 PolarHBondContact O-OD1 2.84Å
170Y97.8Very high96.2Very high1 Ų159.1 Ų59.10%0.00428%0.278CS..Hα-helixtrans-64.1-38.1177.8-61.5-22000112.5M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.81Å; M4-Y170 HydrophobicContact SD-CE2 3.49Å; M4-Y170 WeakPolarHBondContact SD-CE2 3.35Å; V27-Y170 HydrophobicContact CG2-CD2 3.83Å; V27-Y170 HydrophobicContact CG2-CG 4.43Å; F32-Y170 HydrophobicContact CD2-CE2 4.37Å; F32-Y170 HydrophobicContact CE1-CE2 4.47Å; F32-Y170 HydrophobicContact CE2-CD2 4.11Å; F32-Y170 AromaticContact CE2-CE2 3.49Å; F32-Y170 HydrophobicContact CE2-CE2 3.49Å; F32-Y170 VanDerWaalsContact CE2-CE2 3.49Å; F32-Y170 AromaticContact CE2-CZ 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.11Å; F32-Y170 AromaticContact CZ-CE2 3.56Å; F32-Y170 HydrophobicContact CZ-CE2 3.56Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.9Å; W50-Y170 HydrophobicContact CZ3-CD1 3.9Å; W50-Y170 HydrophobicContact CZ3-CD2 4.37Å; W50-Y170 AromaticContact CZ3-CG 3.7Å; W50-Y170 HydrophobicContact CZ3-CG 3.7Å; I51-Y170 HydrophobicContact CD1-CD1 3.77Å; I51-Y170 HydrophobicContact CD1-CE1 3.31Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.45Å; Y58-Y170 PolarHBondContact OH-OH 3.23Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CD2-CE1 4.45Å; W166-Y170 HydrophobicContact CE3-CD1 4.38Å; W166-Y170 AromaticContact CE3-CE1 3.47Å; W166-Y170 HydrophobicContact CE3-CE1 3.47Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.47Å; W166-Y170 AromaticContact CE3-CZ 3.61Å; W166-Y170 AromaticContact CZ3-CE1 3.99Å; W166-Y170 HydrophobicContact CZ3-CE1 3.99Å; W166-Y170 WeakPolarHBondContact O-CD2 3.48Å; W166-Y170 PolarHBondContact O-N 3.36Å; L167-Y170 PolarHBondContact O-N 3.17Å; Y170-E172 VanDerWaalsContact C-N 3.35Å; Y170-E172 PolarHBondContact O-N 2.96Å; Y170-N173 PolarHBondContact O-N 3.49Å; Y170-G174 WeakPolarHBondContact O-CA 3.03Å; Y170-G174 PolarHBondContact O-N 2.84Å; Y170-L178 WeakPolarHBondContact O-CD1 3.31Å
171L97.1Very high96.1Very high13 Ų1359 Ų597%0.06828%0.279CS..Hα-helixtrans-65.5-33.1176.6-73.4165.8000113.4H2 V27 V102 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.6Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.36Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V102-L171 HydrophobicContact CG2-CD1 4.43Å; L167-L171 HydrophobicContact CD1-CD1 3.73Å; L167-L171 HydrophobicContact CD1-CD2 4.49Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 3.92Å; L167-L171 WeakPolarHBondContact O-CB 3.42Å; L167-L171 WeakPolarHBondContact O-CD1 3.48Å; L167-L171 VanDerWaalsContact O-CG 3.22Å; L167-L171 WeakPolarHBondContact O-CG 3.31Å; L167-L171 PolarHBondContact O-N 3.02Å; R168-L171 PolarHBondContact O-N 2.79Å; R169-L171 VanDerWaalsContact C-N 3.35Å; R169-L171 PolarHBondContact O-N 2.76Å; L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 PolarHBondContact O-N 3.45Å; L171-L178 HydrophobicContact CD2-CB 4.19Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 3.25Å
172E96.6Very high96.1Very high112 Ų11260.2 Ų60.252%0.52328%0.28SS..Hα-helixtrans-80.4-43.6173.1-166.563.9-158.500111.4R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.93Å; R169-E172 PolarHBondContact O-N 2.85Å; Y170-E172 VanDerWaalsContact C-N 3.35Å; Y170-E172 PolarHBondContact O-N 2.96Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.48Å; E172-K175 WeakPolarHBondContact O-CB 3.41Å; E172-K175 PolarHBondContact O-N 2.71Å; E172-K175 IonicContact OE1-NZ 2.76Å; E172-K175 PolarHBondContact OE1-NZ 3.07Å; E172-K175 IonicContact OE2-NZ 3.75Å; E172-K175 PolarHBondContact OE2-NZ 2.71Å
173N96.7Very high96.1Very high47 Ų4760.6 Ų60.625%0.25128%0.283SS..Hα-helixtrans-55.6-42.1174.6-79.411.8000112.5W50 E54 R169 Y170W50-N173 WeakPolarHBondContact CB-O 3.16Å; E54-N173 PolarHBondContact OE1-ND2 3.25Å; R169-N173 VanDerWaalsContact O-CB 3.3Å; R169-N173 WeakPolarHBondContact O-CB 3.36Å; R169-N173 VanDerWaalsContact O-CG 3.24Å; R169-N173 PolarHBondContact O-N 3.29Å; R169-N173 PolarHBondContact O-OD1 2.84Å; Y170-N173 PolarHBondContact O-N 3.49Å
174G95.8Very high96.1Very high2 Ų261 Ų612%0.02129%0.286CS..THydrogen-bonded Turntrans-105.917.2-174.500000114.5W50 Y170 E172 E176 T177 L178W50-G174 VanDerWaalsContact CB-CA 3.45Å; Y170-G174 WeakPolarHBondContact O-CA 3.03Å; Y170-G174 PolarHBondContact O-N 2.84Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.48Å; G174-E176 VanDerWaalsContact C-N 3.34Å; G174-E176 PolarHBondContact O-N 2.89Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.72Å; G174-L178 PolarHBondContact O-N 2.81Å
175K94.4Very high96Very high90 Ų9068 Ų6839%0.39132%0.316SS..Hα-helixtrans-45.5-48.8-171-169.2170.1-160.9144.70114.7L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.24Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 PolarHBondContact O-N 3.45Å; E172-K175 WeakPolarHBondContact O-CB 3.41Å; E172-K175 PolarHBondContact O-N 2.71Å; E172-K175 IonicContact OE1-NZ 2.76Å; E172-K175 PolarHBondContact OE1-NZ 3.07Å; E172-K175 IonicContact OE2-NZ 3.75Å; E172-K175 PolarHBondContact OE2-NZ 2.71Å; K175-T177 PolarHBondContact O-N 2.83Å; K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 3.32Å
176E92.3Very high96Very high183 Ų18364 Ų6486%0.85530%0.3SS*.Hα-helixtrans-65.9-18.2-179.9-58.8-173.6158.400114G174G174-E176 VanDerWaalsContact C-N 3.34Å; G174-E176 PolarHBondContact O-N 2.89Å
177T91.9Very high95.8Very high52 Ų5264.3 Ų64.332%0.31930%0.304SS..Hα-helixtrans-106.4-39.8-179.7-520000112.7G174 K175 R180G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.72Å; K175-T177 PolarHBondContact O-N 2.83Å; T177-R180 WeakPolarHBondContact O-CD 3.29Å; T177-R180 WeakPolarHBondContact O-CG 3.47Å; T177-R180 PolarHBondContact O-NE 2.92Å; T177-R180 VanDerWaalsContact O-NE 3.15Å
178L93.3Very high95.7Very high4 Ų465.5 Ų65.52%0.02131%0.31CS..Hα-helixtrans-88.8-34-173-63.2173.7000112.8V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.17Å; V27-L178 HydrophobicContact CG1-CD1 3.89Å; V27-L178 HydrophobicContact CG1-CD2 4.12Å; T30-L178 HydrophobicContact CG2-CD2 4Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.2Å; W50-L178 HydrophobicContact CZ2-CD1 3.73Å; W50-L178 HydrophobicContact CZ2-CD2 3.92Å; W50-L178 HydrophobicContact CZ2-CG 4.19Å; Y170-L178 WeakPolarHBondContact O-CD1 3.31Å; L171-L178 HydrophobicContact CD2-CB 4.19Å; L171-L178 HydrophobicContact CD2-CD1 4.29Å; G174-L178 PolarHBondContact O-N 2.81Å
179Q92Very high95.5Very high86 Ų8661.3 Ų61.340%0.40230%0.298SS..SBendtrans-101.315.1179.7-53.1-179.137.200112.2L171 K175L171-Q179 HydrophobicContact CD2-CG 4.48Å; L171-Q179 PolarHBondContact O-NE2 3.25Å; K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 3.32Å
180R94.2Very high95.3Very high70 Ų7058.6 Ų58.626%0.26429%0.29SS..  trans-7816217077.7-172.3166.4144.4-5.5110.6T177 D182 Y208 G238T177-R180 WeakPolarHBondContact O-CD 3.29Å; T177-R180 WeakPolarHBondContact O-CG 3.47Å; T177-R180 PolarHBondContact O-NE 2.92Å; T177-R180 VanDerWaalsContact O-NE 3.15Å; R180-D182 WeakPolarHBondContact CD-OD2 3.44Å; R180-D182 IonicContact CZ-OD2 3.82Å; R180-D182 VanDerWaalsContact CZ-OD2 3.27Å; R180-D182 IonicContact NE-OD2 2.75Å; R180-D182 PolarHBondContact NE-OD2 3.28Å; R180-D182 IonicContact NH1-OD2 3.59Å; R180-D182 PolarHBondContact NH1-OD2 3.1Å; R180-Y208 HydrophobicContact CG-CD1 3.7Å; R180-Y208 HydrophobicContact CG-CE1 4.14Å; R180-Y208 HydrophobicContact CG-CG 4.41Å; R180-Y208 WeakPolarHBondContact O-CD1 3.38Å; R180-G238 PolarHBondContact NH2-O 2.88Å
181T95.1Very high95.1Very high57 Ų5762.1 Ų62.135%0.3531%0.306SS..  trans-140.8107.2171.1-22.10000109Y208 E263 G264T181-Y208 CarbonylContact C-O 3.53Å; T181-Y208 WeakPolarHBondContact CA-O 3.2Å; T181-E263 HydrophobicContact CG2-CB 3.91Å; T181-E263 HydrophobicContact CG2-CG 4.12Å; T181-G264 VanDerWaalsContact CG2-CA 3.49Å; T181-G264 VanDerWaalsContact CG2-N 3.26Å
182D96.5Very high94.9Very high51 Ų5166.2 Ų66.227%0.27333%0.334SS..BIsolated β-bridgetrans-96.3115.2-177.6-69.6-49.5000108.7R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.44Å; R180-D182 IonicContact CZ-OD2 3.82Å; R180-D182 VanDerWaalsContact CZ-OD2 3.27Å; R180-D182 IonicContact NE-OD2 2.75Å; R180-D182 PolarHBondContact NE-OD2 3.28Å; R180-D182 IonicContact NH1-OD2 3.59Å; R180-D182 PolarHBondContact NH1-OD2 3.1Å; D182-F207 WeakPolarHBondContact O-CA 3.48Å; D182-F207 VanDerWaalsContact O-CB 3.28Å; D182-F207 WeakPolarHBondContact O-CB 3.39Å; D182-Y208 PolarHBondContact N-O 2.7Å; D182-Y208 PolarHBondContact O-N 2.74Å; D182-Y208 VanDerWaalsContact O-N 3.08Å; D182-H262 PolarHBondContact O-CE1 3.15Å
183P97.8Very high94.7Very high66 Ų6665.4 Ų65.443%0.42933%0.332SS..  trans-73.2144.3-176.126.8-33.5000112.6K185 L265P183-K185 PolarHBondContact O-N 3.4Å; P183-L265 HydrophobicContact CB-CD2 3.96Å
184P98.1Very high94.4Very high8 Ų865.7 Ų65.75%0.05234%0.338CS..  trans-64.6127-178.726.5-35.8000112.6T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.11Å; P184-T186 HydrophobicContact CG-CG2 4.3Å; P184-T186 PolarHBondContact O-N 2.73Å; P184-T186 VanDerWaalsContact O-N 3.07Å; P184-A204 HydrophobicContact CB-CB 3.79Å; P184-F207 HydrophobicContact CB-CB 3.95Å; P184-F207 HydrophobicContact CB-CD1 3.88Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 4.03Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.95Å; P184-H262 HydrophobicContact CG-CB 4.12Å; P184-L265 HydrophobicContact CG-CD1 3.82Å; P184-L265 HydrophobicContact CG-CD2 4.28Å; P184-L265 HydrophobicContact CG-CG 4.13Å
185K97.9Very high94.1Very high153 Ų15372.9 Ų72.967%0.66538%0.376SS*.EExtended strand (participates in β ladder)trans-75.295.5167.4-63165.6-170.5162.50107.5P183 L205P183-K185 PolarHBondContact O-N 3.4Å; K185-L205 WeakPolarHBondContact CB-O 2.93Å; K185-L205 PolarHBondContact N-O 3.49Å; K185-L205 PolarHBondContact O-N 2.83Å
186T97Very high94Very high37 Ų3775.5 Ų75.523%0.22739%0.389CS..EExtended strand (participates in β ladder)trans-91.3140.2-175.2520000112.5P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.11Å; P184-T186 HydrophobicContact CG-CG2 4.3Å; P184-T186 PolarHBondContact O-N 2.73Å; P184-T186 VanDerWaalsContact O-N 3.07Å; T186-W203 WeakPolarHBondContact CA-O 3.27Å; T186-A204 HydrophobicContact CG2-CB 4.41Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.12Å; T186-V260 HydrophobicContact CG2-CG2 4Å; T186-L269 HydrophobicContact CG2-CD1 4.28Å; T186-L271 HydrophobicContact CG2-CD1 4.2Å
187H94.5Very high94.1Very high78 Ų7871.2 Ų71.236%0.36137%0.369SS..EExtended strand (participates in β ladder)trans-153.3165.8169.770.7-75.8000110.7W203H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.31Å; H187-W203 AromaticContact CE1-CD1 3.74Å; H187-W203 AromaticContact CE1-CG 3.55Å; H187-W203 PolarHBondContact N-O 2.91Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 AromaticContact NE2-NE1 4Å; H187-W203 PolarHBondContact O-N 3.42Å
188M95.2Very high94.2Very high25 Ų2568.8 Ų68.812%0.12335%0.354CS..EExtended strand (participates in β ladder)trans-116.2150.5176.3-75.8-178.249.100111.5L200 R201 C202 W216 L271 W273M188-L200 HydrophobicContact CE-CB 4.47Å; M188-L200 HydrophobicContact CE-CD1 4.16Å; M188-L200 HydrophobicContact CE-CD2 4.18Å; M188-R201 WeakPolarHBondContact CA-O 3.46Å; M188-C202 HydrophobicContact CG-CB 4.33Å; M188-W216 HydrophobicContact CE-CH2 3.61Å; M188-W216 HydrophobicContact CE-CZ3 4.32Å; M188-W216 HydrophobicContact SD-CH2 4.2Å; M188-L271 HydrophobicContact CG-CB 4.26Å; M188-L271 HydrophobicContact CG-CD2 4.43Å; M188-L271 HydrophobicContact SD-CB 3.75Å; M188-W273 HydrophobicContact CB-CE3 4.08Å; M188-W273 HydrophobicContact CB-CZ3 4.43Å; M188-W273 HydrophobicContact CE-CB 3.67Å; M188-W273 HydrophobicContact CE-CE3 4.3Å; M188-W273 VanDerWaalsContact CE-N 3.31Å
189T94.3Very high94.4Very high34 Ų3469.8 Ų69.821%0.20936%0.361CS..EExtended strand (participates in β ladder)trans-135.3137.1179.549.30000109.5H191 R201 W203T189-H191 PolarHBondContact OG1-CE1 3.16Å; T189-R201 PolarHBondContact N-O 3.37Å; T189-R201 PolarHBondContact O-N 3.21Å; T189-R201 PolarHBondContact OG1-O 2.92Å; T189-W203 PolarHBondContact OG1-NE1 3.47Å
190H93.6Very high94.6Very high61 Ų6165.7 Ų65.728%0.28234%0.342SS..EExtended strand (participates in β ladder)trans-119.7125.1-174.3169.3-82.1000109.9A198 L200 W273H190-A198 VanDerWaalsContact NE2-CB 3.34Å; H190-A198 WeakPolarHBondContact NE2-CB 3.42Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; H190-W273 HydrophobicContact CB-CD2 4.15Å; H190-W273 HydrophobicContact CB-CE3 4.2Å; H190-W273 HydrophobicContact CB-CH2 3.46Å; H190-W273 VanDerWaalsContact CB-CH2 3.46Å; H190-W273 HydrophobicContact CB-CZ2 3.35Å; H190-W273 HydrophobicContact CB-CZ3 3.88Å; H190-W273 AromaticContact CD2-NE1 3.99Å; H190-W273 AromaticContact CG-CZ2 3.89Å
191H93.1Very high94.7Very high75 Ų7564.4 Ų64.435%0.34734%0.337SS..EExtended strand (participates in β ladder)trans-125.3106.5-176.5-46.677000108.8T189 I193 A198 T199 R201T189-H191 PolarHBondContact OG1-CE1 3.16Å; H191-I193 PolarHBondContact O-N 3.05Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.4Å; H191-T199 PolarHBondContact N-O 3.36Å; H191-T199 PolarHBondContact ND1-O 2.98Å; H191-T199 PolarHBondContact O-N 3.01Å; H191-R201 PolarHBondContact CE1-NH1 2.83Å
192P92.8Very high94.8Very high100 Ų10061.7 Ų61.765%0.64932%0.32SS*.EExtended strand (participates in β ladder)trans-58.5133.6173.3-20.731.5000110.9
193I91.6Very high94.9Very high94 Ų9461.7 Ų61.748%0.48232%0.316SS..  trans-100.3-43.2172.2-52.7170.1000109H191 E197 V247H191-I193 PolarHBondContact O-N 3.05Å; I193-E197 HydrophobicContact CB-CB 4.45Å; I193-E197 WeakPolarHBondContact CB-O 3.49Å; I193-E197 HydrophobicContact CD1-CB 4.39Å; I193-E197 PolarHBondContact N-O 3.01Å; I193-V247 HydrophobicContact CD1-CG1 3.9Å; I193-V247 HydrophobicContact CD1-CG2 4.07Å
194S91.9Very high94.9Very high53 Ų5358.5 Ų58.537%0.37130%0.296SS..SBendtrans-151.3-178-179.869.40000110.6H196 E197S194-H196 PolarHBondContact O-N 3.03Å; S194-H196 VanDerWaalsContact O-N 3.11Å; S194-H196 PolarHBondContact OG-N 2.85Å; S194-H196 VanDerWaalsContact OG-N 3.14Å; S194-E197 PolarHBondContact N-O 2.97Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 PolarHBondContact OG-N 2.79Å; S194-E197 VanDerWaalsContact OG-N 3.16Å
195D89.3Confident94.9Very high154 Ų15460.8 Ų60.882%0.82431%0.307SS*.SBendtrans-68.51.5170.7-60.8-33.8000113.5
196H92.3Very high94.9Very high144 Ų14454.3 Ų54.367%0.66728%0.284SS*.SBendtrans-127.6-17.8-175.7-56.9-21.8000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 3.03Å; S194-H196 VanDerWaalsContact O-N 3.11Å; S194-H196 PolarHBondContact OG-N 2.85Å; S194-H196 VanDerWaalsContact OG-N 3.14Å; H196-P249 CarbonylContact O-C 3.59Å; H196-P249 WeakPolarHBondContact O-CA 3.45Å; H196-S250 PolarHBondContact O-N 2.77Å; H196-S250 PolarHBondContact O-OG 2.8Å
197E94.1Very high94.9Very high93 Ų9352.6 Ų52.644%0.43527%0.273SS..EExtended strand (participates in β ladder)trans-144.7144.7-171.6-67.1179.5174.400112.6I193 S194 V247 V248 S250I193-E197 HydrophobicContact CB-CB 4.45Å; I193-E197 WeakPolarHBondContact CB-O 3.49Å; I193-E197 HydrophobicContact CD1-CB 4.39Å; I193-E197 PolarHBondContact N-O 3.01Å; S194-E197 PolarHBondContact N-O 2.97Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 PolarHBondContact OG-N 2.79Å; S194-E197 VanDerWaalsContact OG-N 3.16Å; E197-V247 HydrophobicContact CB-CG1 4.12Å; E197-V247 HydrophobicContact CG-CG1 4.33Å; E197-V248 WeakPolarHBondContact CA-O 3.45Å; E197-S250 PolarHBondContact N-OG 3.28Å
198A94.3Very high95Very high1 Ų149 Ų491%0.00826%0.257CS..EExtended strand (participates in β ladder)trans-137.4152.3172.800000111.8H190 H191 V247 V248H190-A198 VanDerWaalsContact NE2-CB 3.34Å; H190-A198 WeakPolarHBondContact NE2-CB 3.42Å; H191-A198 CarbonylContact O-C 3.58Å; H191-A198 WeakPolarHBondContact O-CA 3.4Å; A198-V247 WeakPolarHBondContact O-CA 3.18Å; A198-V248 PolarHBondContact N-O 2.88Å; A198-V248 PolarHBondContact O-N 3.03Å
199T95.9Very high95Very high26 Ų2649 Ų4916%0.1626%0.259CS..EExtended strand (participates in β ladder)trans-89.1114.4167.4-480000110.1H191 A245 V246H191-T199 PolarHBondContact N-O 3.36Å; H191-T199 PolarHBondContact ND1-O 2.98Å; H191-T199 PolarHBondContact O-N 3.01Å; T199-A245 HydrophobicContact CG2-CB 3.78Å; T199-V246 WeakPolarHBondContact CA-O 3.26Å
200L96.3Very high95.2Very high0 Ų048 Ų480%025%0.254CS..EExtended strand (participates in β ladder)trans-85122.5160.7-67.5-179.5000108.7M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CB 4.47Å; M188-L200 HydrophobicContact CE-CD1 4.16Å; M188-L200 HydrophobicContact CE-CD2 4.18Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.9Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.3Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.28Å; L200-V246 HydrophobicContact CB-CG1 4.33Å; L200-V246 PolarHBondContact N-O 3.25Å; L200-V246 PolarHBondContact O-N 2.91Å; L200-V248 HydrophobicContact CD1-CG1 3.88Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.14Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; L200-E253 HydrophobicContact CD1-CB 4.08Å; L200-E253 HydrophobicContact CD2-CG 4.43Å; L200-W273 HydrophobicContact CD1-CB 4.4Å; L200-W273 HydrophobicContact CD2-CB 4.09Å; L200-W273 HydrophobicContact CD2-CD2 4.09Å; L200-W273 HydrophobicContact CD2-CE3 4.41Å; L200-W273 HydrophobicContact CD2-CG 3.94Å
201R97.1Very high95.3Very high42 Ų4251.9 Ų51.916%0.15827%0.272CS..EExtended strand (participates in β ladder)trans-117.6117.9173.1179.5178.4-68.41085.9110.2M188 T189 H191 W203 E228 W243 A245M188-R201 WeakPolarHBondContact CA-O 3.46Å; T189-R201 PolarHBondContact N-O 3.37Å; T189-R201 PolarHBondContact O-N 3.21Å; T189-R201 PolarHBondContact OG1-O 2.92Å; H191-R201 PolarHBondContact CE1-NH1 2.83Å; R201-W203 VanDerWaalsContact CD-CZ2 3.48Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; R201-E228 IonicContact NH2-OE2 2.81Å; R201-E228 PolarHBondContact NH2-OE2 2.85Å; R201-W243 HydrophobicContact CG-CB 4.05Å; R201-W243 HydrophobicContact CG-CD2 4.04Å; R201-W243 HydrophobicContact CG-CE3 3.75Å; R201-W243 HydrophobicContact CG-CG 4.22Å; R201-W243 HydrophobicContact CG-CZ3 4.47Å; R201-A245 HydrophobicContact CB-CB 3.83Å; R201-A245 HydrophobicContact CG-CB 4.03Å
202C97.3Very high95.5Very high0 Ų048.7 Ų48.70%026%0.257CS..EExtended strand (participates in β ladder)trans-91.9126.3174.7-177.30000109.4M188 W216 W243 A244 C258M188-C202 HydrophobicContact CG-CB 4.33Å; C202-W216 HydrophobicContact CB-CH2 4.39Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.39Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 2.87Å; C202-C258 HydrophobicContact CB-CB 3.52Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 2.95Å
203W97.9Very high95.7Very high51 Ų5146.7 Ų46.719%0.19324%0.243CC..EExtended strand (participates in β ladder)trans-110.7144.6-178.2-66.287.8000111.3T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.27Å; H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.31Å; H187-W203 AromaticContact CE1-CD1 3.74Å; H187-W203 AromaticContact CE1-CG 3.55Å; H187-W203 PolarHBondContact N-O 2.91Å; H187-W203 AromaticContact NE2-CD1 3.47Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 AromaticContact NE2-NE1 4Å; H187-W203 PolarHBondContact O-N 3.42Å; T189-W203 PolarHBondContact OG1-NE1 3.47Å; R201-W203 VanDerWaalsContact CD-CZ2 3.48Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; W203-L205 HydrophobicContact CE3-CD2 4.03Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.34Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.64Å; W203-W243 HydrophobicContact CE3-CG 4Å; W203-W243 HydrophobicContact CG-CB 4.29Å; W203-W243 AromaticContact CH2-CD1 3.76Å; W203-W243 HydrophobicContact CH2-CG 4.36Å; W203-W243 HydrophobicContact CZ3-CB 4.36Å; W203-W243 AromaticContact CZ3-CD1 3.3Å; W203-W243 HydrophobicContact CZ3-CG 4.02Å; W203-W243 AromaticContact CZ3-NE1 3.93Å
204A98.3Very high96Very high0 Ų042.5 Ų42.50%022%0.222CC..EExtended strand (participates in β ladder)trans-123.1126.1161.200000108.2P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.79Å; T186-A204 HydrophobicContact CG2-CB 4.41Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.78Å; A204-F207 WeakPolarHBondContact O-CE1 3.07Å; A204-I212 HydrophobicContact CB-CD1 3.75Å; A204-L214 HydrophobicContact CB-CD1 4.07Å; A204-L214 HydrophobicContact CB-CD2 4.33Å; A204-Q241 WeakPolarHBondContact O-CA 3.25Å; A204-K242 PolarHBondContact N-O 2.83Å; A204-K242 PolarHBondContact O-N 3.31Å
205L98.1Very high96.2Very high56 Ų5641.9 Ų41.929%0.29322%0.216SC..EExtended strand (participates in β ladder)trans-132.3145.3-176.4-60.8178.6000111.5K185 W203 Q241K185-L205 WeakPolarHBondContact CB-O 2.93Å; K185-L205 PolarHBondContact N-O 3.49Å; K185-L205 PolarHBondContact O-N 2.83Å; W203-L205 HydrophobicContact CE3-CD2 4.03Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å
206G97.5Very high96.6Very high17 Ų1734.7 Ų34.718%0.17518%0.177CC..EExtended strand (participates in β ladder)trans71.337.3167.300000114.3T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.24Å; G206-F240 PolarHBondContact N-O 3.17Å
207F97.8Very high96.8Very high0 Ų029.6 Ų29.60%015%0.154CC..EExtended strand (participates in β ladder)trans-109159.4-178.858.8-91.6000113.4D182 P184 A204 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.48Å; D182-F207 VanDerWaalsContact O-CB 3.28Å; D182-F207 WeakPolarHBondContact O-CB 3.39Å; P184-F207 HydrophobicContact CB-CB 3.95Å; P184-F207 HydrophobicContact CB-CD1 3.88Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.78Å; A204-F207 WeakPolarHBondContact O-CE1 3.07Å; F207-P209 WeakPolarHBondContact CD2-O 3.5Å; F207-I212 HydrophobicContact CD1-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CB 4.4Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.85Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.47Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 4.08Å; F207-I212 HydrophobicContact CZ-CB 4.22Å; F207-I212 HydrophobicContact CZ-CD1 3.84Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; F207-T232 HydrophobicContact CE2-CG2 4.02Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 CarbonylContact O-C 3.55Å; F207-T239 WeakPolarHBondContact O-CA 3.46Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.88Å; F207-F240 HydrophobicContact CE1-CB 4.36Å; F207-F240 WeakPolarHBondContact CE1-O 3.33Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.71Å; F207-F240 PolarHBondContact N-O 2.76Å; F207-F240 PolarHBondContact O-N 2.86Å; F207-K242 HydrophobicContact CE1-CB 4.42Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.94Å; F207-H262 AromaticContact CD2-NE2 3.45Å; F207-H262 WeakPolarHBondContact CD2-NE2 3.36Å
208Y96.6Very high96.9Very high4 Ų428.6 Ų28.62%0.01615%0.146CC..BIsolated β-bridgetrans-153.1135.4174.7-178.9-84000109.3T30 R180 T181 D182 G238 F240 H262T30-Y208 WeakPolarHBondContact OG1-CE2 3.27Å; T30-Y208 PolarHBondContact OG1-OH 2.94Å; T30-Y208 VanDerWaalsContact OG1-OH 3.12Å; R180-Y208 HydrophobicContact CG-CD1 3.7Å; R180-Y208 HydrophobicContact CG-CE1 4.14Å; R180-Y208 HydrophobicContact CG-CG 4.41Å; R180-Y208 WeakPolarHBondContact O-CD1 3.38Å; T181-Y208 CarbonylContact C-O 3.53Å; T181-Y208 WeakPolarHBondContact CA-O 3.2Å; D182-Y208 PolarHBondContact N-O 2.7Å; D182-Y208 PolarHBondContact O-N 2.74Å; D182-Y208 VanDerWaalsContact O-N 3.08Å; Y208-G238 WeakPolarHBondContact CD2-O 3.39Å; Y208-F240 HydrophobicContact CD2-CD2 4.41Å; Y208-F240 AromaticContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.4Å; Y208-H262 PolarHBondContact N-CE1 2.98Å; Y208-H262 PolarHBondContact O-CE1 3.27Å; Y208-H262 PolarHBondContact O-NE2 3.44Å
209P95.8Very high96.8Very high25 Ų2533.5 Ų33.516%0.16217%0.172CC..SBendcis-71.5-179.51.832.1-38.2000113D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.41Å; F207-P209 WeakPolarHBondContact CD2-O 3.5Å; P209-E211 VanDerWaalsContact C-N 3.33Å; P209-E211 PolarHBondContact O-N 2.86Å; P209-H262 VanDerWaalsContact CD-NE2 3.34Å; P209-H262 WeakPolarHBondContact CD-NE2 3.43Å; P209-H262 PolarHBondContact O-NE2 3.33Å
210A96.7Very high96.5Very high13 Ų1334.5 Ų34.511%0.10719%0.187CC..SBendtrans-72.2-22-177.700000114.2D29 I212 T232 F240D29-A210 HydrophobicContact CB-CB 4.25Å; D29-A210 VanDerWaalsContact CG-CB 3.44Å; D29-A210 WeakPolarHBondContact OD2-CB 3.5Å; D29-A210 PolarHBondContact OD2-N 3.15Å; A210-I212 PolarHBondContact O-N 3.34Å; A210-T232 HydrophobicContact CB-CG2 4.24Å; A210-T232 WeakPolarHBondContact O-CG2 3.16Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.86Å; A210-F240 HydrophobicContact CB-CE2 3.81Å; A210-F240 HydrophobicContact CB-CG 3.7Å; A210-F240 HydrophobicContact CB-CZ 3.91Å
211E96.6Very high96.4Very high141 Ų14140.6 Ų40.666%0.65922%0.216SC*.  trans-66.8114.7-179.6-17649.2-129.500110.9P209 H262P209-E211 VanDerWaalsContact C-N 3.33Å; P209-E211 PolarHBondContact O-N 2.86Å; E211-H262 PolarHBondContact O-CD2 2.81Å; E211-H262 VanDerWaalsContact O-CD2 3.26Å
212I97.6Very high96.3Very high9 Ų943.1 Ų43.15%0.04623%0.232CC..  trans-153.3132.4-175.9-163.9172.4000110.8P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.03Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.75Å; F207-I212 HydrophobicContact CD1-CD1 3.96Å; F207-I212 HydrophobicContact CD2-CB 4.4Å; F207-I212 HydrophobicContact CD2-CD1 4.02Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.85Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.47Å; F207-I212 HydrophobicContact CE2-CG2 3.59Å; F207-I212 HydrophobicContact CG-CD1 4.08Å; F207-I212 HydrophobicContact CZ-CB 4.22Å; F207-I212 HydrophobicContact CZ-CD1 3.84Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; A210-I212 PolarHBondContact O-N 3.34Å; I212-L214 HydrophobicContact CD1-CD1 3.75Å; I212-L214 HydrophobicContact CG1-CD1 3.72Å; I212-L214 HydrophobicContact CG2-CD1 4.28Å; I212-K242 HydrophobicContact CG2-CB 4.23Å; I212-K242 HydrophobicContact CG2-CD 3.51Å; I212-V260 HydrophobicContact CD1-CG1 4.02Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 WeakPolarHBondContact CG1-O 3.23Å; I212-H262 HydrophobicContact CD1-CB 4.25Å; I212-H262 HydrophobicContact CG1-CB 4.04Å
213T97.4Very high96.1Very high57 Ų5743.6 Ų43.635%0.3524%0.235SC..EExtended strand (participates in β ladder)trans-101.9121.7173.8-67.20000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.96Å; T213-V260 WeakPolarHBondContact O-CA 3.26Å; T213-Q261 PolarHBondContact N-O 3.45Å; T213-Q261 PolarHBondContact O-N 2.88Å
214L97.4Very high95.4Very high6 Ų646.2 Ų46.23%0.03126%0.256CS..EExtended strand (participates in β ladder)trans-115.7121.9169.2-91.261.4000108A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.07Å; A204-L214 HydrophobicContact CB-CD2 4.33Å; I212-L214 HydrophobicContact CD1-CD1 3.75Å; I212-L214 HydrophobicContact CG1-CD1 3.72Å; I212-L214 HydrophobicContact CG2-CD1 4.28Å; L214-L229 HydrophobicContact CB-CD1 4.05Å; L214-K242 HydrophobicContact CD1-CD 4.33Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CD 4.46Å; L214-K242 HydrophobicContact CD2-CG 4.36Å; L214-A244 HydrophobicContact CB-CB 4.09Å; L214-A244 HydrophobicContact CD2-CB 4.26Å; L214-H259 WeakPolarHBondContact CA-O 3.33Å; L214-V260 HydrophobicContact CD1-CG1 3.97Å; L214-V260 HydrophobicContact CD1-CG2 4.3Å; L214-V260 HydrophobicContact CG-CG2 4.24Å
215T96.4Very high94.7Very high41 Ų4155.3 Ų55.325%0.25230%0.299SS..EExtended strand (participates in β ladder)trans-130.6154.4173.361.10000111.8T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.96Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.45Å; T215-H259 PolarHBondContact N-O 3.46Å; T215-H259 PolarHBondContact O-N 3.43Å
216W96.9Very high94Very high2 Ų258 Ų581%0.00831%0.314CS..EExtended strand (participates in β ladder)trans-108137170.8-83.1106.1000110.4M188 L200 C202 D222 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.61Å; M188-W216 HydrophobicContact CE-CZ3 4.32Å; M188-W216 HydrophobicContact SD-CH2 4.2Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.9Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.3Å; C202-W216 HydrophobicContact CB-CH2 4.39Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; W216-D222 WeakPolarHBondContact O-CA 3.4Å; W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 2.87Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 2.91Å; W216-V246 HydrophobicContact CD2-CB 4.33Å; W216-V246 HydrophobicContact CD2-CG1 3.54Å; W216-V246 HydrophobicContact CE3-CG1 3.88Å; W216-V246 HydrophobicContact CG-CB 4.15Å; W216-V246 HydrophobicContact CG-CG1 3.87Å; W216-V246 HydrophobicContact CH2-CG1 4.27Å; W216-V246 HydrophobicContact CZ2-CG1 3.97Å; W216-V246 HydrophobicContact CZ3-CG1 4.25Å; W216-T257 WeakPolarHBondContact CA-O 3.42Å; W216-T257 VanDerWaalsContact CE3-C 3.45Å; W216-T257 VanDerWaalsContact CE3-O 3.3Å; W216-C258 HydrophobicContact CD2-CB 4.22Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 4.06Å; W216-C258 HydrophobicContact CZ2-CB 4.17Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å
217Q96.6Very high93.6Very high38 Ų3858.4 Ų58.418%0.17831%0.313CS..EExtended strand (participates in β ladder)trans-126140.2171.1-72.9-178.3-900111.1E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 WeakPolarHBondContact CA-O 3.33Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.41Å; Q217-D222 PolarHBondContact NE2-OD1 3.07Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 WeakPolarHBondContact O-CA 3.49Å; Q217-T257 PolarHBondContact N-O 3.42Å; Q217-T257 PolarHBondContact O-N 3.22Å; Q217-T257 PolarHBondContact O-OG1 3.13Å; Q217-H259 WeakPolarHBondContact CB-NE2 2.89Å; Q217-H259 WeakPolarHBondContact CG-NE2 3.27Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å
218R95.6Very high93.5Very high71 Ų7163.6 Ų63.627%0.26834%0.337SS..EExtended strand (participates in β ladder)trans-108.6118.4168-178.6-175.861.6-138.6-10.6108.6G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 2.9Å; R218-E221 PolarHBondContact N-O 2.96Å; R218-E221 PolarHBondContact O-N 3.47Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; R218-Q223 VanDerWaalsContact NH1-OE1 3.14Å; R218-R255 WeakPolarHBondContact CA-O 3.18Å; R218-R255 HydrophobicContact CG-CB 4.07Å; R218-Y256 HydrophobicContact CB-CD1 4.17Å; R218-Y256 HydrophobicContact CB-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CD2 4.41Å; R218-Y256 HydrophobicContact CG-CE1 4.34Å; R218-Y256 HydrophobicContact CG-CE2 4.1Å
219D93.3Very high93.4Very high105 Ų10567.6 Ų67.656%0.56136%0.358SS*.THydrogen-bonded Turntrans52.715.5-175.9-55.7-43.7000115.6R255D219-R255 PolarHBondContact N-O 3.01Å; D219-R255 WeakPolarHBondContact OD1-CB 3.38Å; D219-R255 IonicContact OD1-NE 2.68Å; D219-R255 IonicContact OD2-CZ 3.53Å; D219-R255 IonicContact OD2-NE 3.15Å; D219-R255 PolarHBondContact OD2-NE 3.22Å; D219-R255 IonicContact OD2-NH2 3.76Å; D219-R255 PolarHBondContact OD2-NH2 3.37Å
220G90Very high93.4Very high46 Ų4668.1 Ų68.147%0.47436%0.361SS..THydrogen-bonded Turntrans108-6.5-176.200000115.3R218R218-G220 PolarHBondContact O-N 2.9Å
221E94.1Very high93.4Very high128 Ų12875.9 Ų75.960%0.59840%0.395SS*.EExtended strand (participates in β ladder)trans-92.3126.2175.7-60.8-176.1152.900111.4Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.52Å; Q217-E221 WeakPolarHBondContact CA-O 3.33Å; R218-E221 PolarHBondContact N-O 2.96Å; R218-E221 PolarHBondContact O-N 3.47Å; E221-Q223 PolarHBondContact O-N 3.16Å; E221-Q223 PolarHBondContact O-NE2 3.38Å
222D94.1Very high93.4Very high95 Ų9571.3 Ų71.351%0.50838%0.376SS..EExtended strand (participates in β ladder)trans-62.8132.3178.7-66.1-45.1000112.3W216 Q217W216-D222 WeakPolarHBondContact O-CA 3.4Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.41Å; Q217-D222 PolarHBondContact NE2-OD1 3.07Å
223Q93Very high93.4Very high11 Ų1175.6 Ų75.65%0.05139%0.392CS..  trans-103.937.7-175.6-54.5-61.9-87.400112.1W216 R218 E221 Q225 D226 T227 Y256W216-Q223 HydrophobicContact CB-CB 4.24Å; W216-Q223 PolarHBondContact O-N 2.87Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; R218-Q223 VanDerWaalsContact NH1-OE1 3.14Å; E221-Q223 PolarHBondContact O-N 3.16Å; E221-Q223 PolarHBondContact O-NE2 3.38Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.42Å; Q223-D226 PolarHBondContact O-N 3.12Å; Q223-T227 WeakPolarHBondContact O-CB 3.37Å; Q223-T227 PolarHBondContact O-N 3.18Å; Q223-T227 PolarHBondContact O-OG1 3.08Å; Q223-Y256 HydrophobicContact CG-CE1 4.33Å
224T83.9Confident93.3Very high105 Ų10577 Ų7764%0.64440%0.403SS*.THydrogen-bonded Turntrans-62.4-29.2-166-45.90000114.5
225Q83.4Confident93.2Very high192 Ų19279.2 Ų79.290%0.89742%0.421SS*.THydrogen-bonded Turntrans-80.4-31.4178.8-64.1-173.19.700112.8Q223 T227Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.42Å; Q225-T227 VanDerWaalsContact C-N 3.31Å
226D82.5Confident93Very high113 Ų11380.9 Ų80.960%0.60445%0.447SS*.SBendtrans-91.26.1-179.4-50.9-68.1000112.6Q223Q223-D226 PolarHBondContact O-N 3.12Å
227T90.9Very high92.7Very high25 Ų2586.1 Ų86.115%0.15348%0.475CS..EExtended strand (participates in β ladder)trans-100.2118-177.5-64.90000111.9Q223 Q225 L229 A244 A245Q223-T227 WeakPolarHBondContact O-CB 3.37Å; Q223-T227 PolarHBondContact O-N 3.18Å; Q223-T227 PolarHBondContact O-OG1 3.08Å; Q225-T227 VanDerWaalsContact C-N 3.31Å; T227-L229 HydrophobicContact CG2-CB 4.18Å; T227-L229 PolarHBondContact O-N 2.66Å; T227-L229 VanDerWaalsContact O-N 3.14Å; T227-A244 HydrophobicContact CG2-CB 4.02Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 VanDerWaalsContact CA-O 3.32Å; T227-A245 WeakPolarHBondContact CA-O 3.47Å
228E94.7Very high92.5Very high109 Ų10986.2 Ų86.251%0.50949%0.486SS..EExtended strand (participates in β ladder)trans-74.394.6162.8-175.8-171.9-151.700109.1R201 W243 A244 A245R201-E228 IonicContact NH2-OE2 2.81Å; R201-E228 PolarHBondContact NH2-OE2 2.85Å; E228-W243 HydrophobicContact CB-CZ3 4.3Å; E228-W243 VanDerWaalsContact CD-CZ3 3.5Å; E228-W243 HydrophobicContact CG-CH2 3.91Å; E228-W243 HydrophobicContact CG-CZ3 3.73Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.46Å; E228-W243 WeakPolarHBondContact OE2-CZ3 3.22Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.47Å; E228-A245 HydrophobicContact CB-CB 4.28Å; E228-A245 PolarHBondContact N-O 3.1Å; E228-A245 PolarHBondContact O-N 2.89Å
229L95.1Very high92.5Very high88 Ų8883.5 Ų83.546%0.46148%0.478SS..EExtended strand (participates in β ladder)trans-102.2121.4176.3-176.268.6000110.4L214 T227 A244L214-L229 HydrophobicContact CB-CD1 4.05Å; T227-L229 HydrophobicContact CG2-CB 4.18Å; T227-L229 PolarHBondContact O-N 2.66Å; T227-L229 VanDerWaalsContact O-N 3.14Å; L229-A244 HydrophobicContact CD1-CB 3.72Å
230V95.6Very high92.7Very high35 Ų3579.7 Ų79.721%0.21246%0.456CS..PPolyproline II helixtrans-86.5153.2174.2-63.40000112.8K242 W243V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.39Å; V230-K242 WeakPolarHBondContact O-CG 3.42Å; V230-K242 PolarHBondContact O-NZ 3.41Å; V230-W243 HydrophobicContact CG1-CD2 4.06Å; V230-W243 HydrophobicContact CG1-CE3 4.33Å; V230-W243 HydrophobicContact CG1-CH2 3.75Å; V230-W243 HydrophobicContact CG1-CZ2 3.42Å; V230-W243 VanDerWaalsContact CG1-CZ2 3.42Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.85Å; V230-W243 HydrophobicContact CG2-CG 3.81Å; V230-W243 WeakPolarHBondContact CG2-O 3.34Å; V230-W243 PolarHBondContact N-O 3.37Å
231E95.8Very high93.1Very high176 Ų17679.5 Ų79.582%0.82244%0.443SS*.PPolyproline II helixtrans-55.1150.9165.5-65.5-175.2156.800111.3R233E231-R233 PolarHBondContact O-N 2.87Å
232T97.3Very high93.3Very high45 Ų4574.5 Ų74.528%0.27642%0.419SS..PPolyproline II helixtrans-73127.7175.4-550000108.5F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.02Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.24Å; A210-T232 WeakPolarHBondContact O-CG2 3.16Å; T232-F240 HydrophobicContact CG2-CB 3.86Å; T232-F240 HydrophobicContact CG2-CD1 4.11Å; T232-F240 HydrophobicContact CG2-CG 4.26Å; T232-K242 WeakPolarHBondContact OG1-CD 3.42Å; T232-K242 PolarHBondContact OG1-NZ 3.08Å
233R96.5Very high93.5Very high99 Ų9971.1 Ų71.137%0.37440%0.399SS..EExtended strand (participates in β ladder)trans-122.7146.9-175.470.8-164.1-175.6-173.54.3110.9E231 Q241E231-R233 PolarHBondContact O-N 2.87Å; R233-Q241 HydrophobicContact CG-CG 3.67Å; R233-Q241 PolarHBondContact N-O 2.82Å; R233-Q241 VanDerWaalsContact NE-CD 3.26Å; R233-Q241 VanDerWaalsContact O-CG 3.27Å; R233-Q241 WeakPolarHBondContact O-CG 3.46Å; R233-Q241 PolarHBondContact O-N 3.09Å
234P96.3Very high93.7Very high88 Ų8870.6 Ų70.657%0.57140%0.397SS*.EExtended strand (participates in β ladder)trans-66.3154176.327.5-34.5000111.7F240 Q241P234-F240 HydrophobicContact CB-CD1 4.39Å; P234-F240 HydrophobicContact CB-CE1 4.14Å; P234-Q241 PolarHBondContact O-NE2 3.49Å
235A95.6Very high94.3Very high51 Ų5165.7 Ų65.742%0.42137%0.367SS..  trans-92.9-19.5168.800000112.8D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.49Å; A235-T239 WeakPolarHBondContact CB-O 3.42Å; A235-T239 PolarHBondContact N-O 2.76Å; A235-Q241 HydrophobicContact CB-CG 4.4Å
236G92.1Very high94.9Very high77 Ų7756.7 Ų56.779%0.79433%0.325SS*.SBendtrans98.4-7.5178.800000115
237D91.4Very high95.6Very high111 Ų11154.7 Ų54.759%0.59432%0.317SS*.SBendtrans-10313.3176.661.8-1.9000113.1A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.49Å; D237-T239 WeakPolarHBondContact OD1-CB 3.3Å; D237-T239 PolarHBondContact OD1-N 2.88Å; D237-T239 PolarHBondContact OD1-OG1 3.4Å; D237-T239 PolarHBondContact OD2-OG1 2.9Å
238G90.6Very high95.8Very high40 Ų4053.5 Ų53.541%0.41231%0.31SS..SBendtrans81.110.2-171.500000114.4R180 Y208R180-G238 PolarHBondContact NH2-O 2.88Å; Y208-G238 WeakPolarHBondContact CD2-O 3.39Å
239T96.3Very high95.8Very high15 Ų1550.8 Ų50.89%0.09230%0.301CS..  trans-113.3171.7169.875.50000112.1G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.24Å; F207-T239 CarbonylContact O-C 3.55Å; F207-T239 WeakPolarHBondContact O-CA 3.46Å; A235-T239 WeakPolarHBondContact CB-O 3.42Å; A235-T239 PolarHBondContact N-O 2.76Å; D237-T239 WeakPolarHBondContact OD1-CB 3.3Å; D237-T239 PolarHBondContact OD1-N 2.88Å; D237-T239 PolarHBondContact OD1-OG1 3.4Å; D237-T239 PolarHBondContact OD2-OG1 2.9Å
240F97.8Very high95.5Very high25 Ų2549.4 Ų49.411%0.1130%0.299CS..EExtended strand (participates in β ladder)trans-120.2163.5-175.6-64.9-82000112.9D29 G206 F207 Y208 A210 T232 P234D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.6Å; G206-F240 PolarHBondContact N-O 3.17Å; F207-F240 VanDerWaalsContact CD1-O 3.31Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.88Å; F207-F240 HydrophobicContact CE1-CB 4.36Å; F207-F240 WeakPolarHBondContact CE1-O 3.33Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.71Å; F207-F240 PolarHBondContact N-O 2.76Å; F207-F240 PolarHBondContact O-N 2.86Å; Y208-F240 HydrophobicContact CD2-CD2 4.41Å; Y208-F240 AromaticContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.4Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.71Å; A210-F240 HydrophobicContact CB-CE1 3.86Å; A210-F240 HydrophobicContact CB-CE2 3.81Å; A210-F240 HydrophobicContact CB-CG 3.7Å; A210-F240 HydrophobicContact CB-CZ 3.91Å; T232-F240 HydrophobicContact CG2-CB 3.86Å; T232-F240 HydrophobicContact CG2-CD1 4.11Å; T232-F240 HydrophobicContact CG2-CG 4.26Å; P234-F240 HydrophobicContact CB-CD1 4.39Å; P234-F240 HydrophobicContact CB-CE1 4.14Å
241Q98.1Very high95.2Very high42 Ų4250.8 Ų50.820%0.19632%0.321CS..EExtended strand (participates in β ladder)trans-144.4143.1178.638.4161.5-23.700110.1A204 L205 R233 P234 A235A204-Q241 WeakPolarHBondContact O-CA 3.25Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å; R233-Q241 HydrophobicContact CG-CG 3.67Å; R233-Q241 PolarHBondContact N-O 2.82Å; R233-Q241 VanDerWaalsContact NE-CD 3.26Å; R233-Q241 VanDerWaalsContact O-CG 3.27Å; R233-Q241 WeakPolarHBondContact O-CG 3.46Å; R233-Q241 PolarHBondContact O-N 3.09Å; P234-Q241 PolarHBondContact O-NE2 3.49Å; A235-Q241 HydrophobicContact CB-CG 4.4Å
242K98.4Very high95Very high22 Ų2245.4 Ų45.410%0.09630%0.295CS..EExtended strand (participates in β ladder)trans-150.1157.8177.4-160.8-176.2-169.165.80109.1A204 F207 I212 L214 V230 T232A204-K242 PolarHBondContact N-O 2.83Å; A204-K242 PolarHBondContact O-N 3.31Å; F207-K242 HydrophobicContact CE1-CB 4.42Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.23Å; I212-K242 HydrophobicContact CG2-CD 3.51Å; L214-K242 HydrophobicContact CD1-CD 4.33Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CD 4.46Å; L214-K242 HydrophobicContact CD2-CG 4.36Å; V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.39Å; V230-K242 WeakPolarHBondContact O-CG 3.42Å; V230-K242 PolarHBondContact O-NZ 3.41Å; T232-K242 WeakPolarHBondContact OG1-CD 3.42Å; T232-K242 PolarHBondContact OG1-NZ 3.08Å
243W97.8Very high94.8Very high24 Ų2444.1 Ų44.19%0.09129%0.286CS..EExtended strand (participates in β ladder)trans-147.4158.7168.956.3-95.6000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 4.05Å; R201-W243 HydrophobicContact CG-CD2 4.04Å; R201-W243 HydrophobicContact CG-CE3 3.75Å; R201-W243 HydrophobicContact CG-CG 4.22Å; R201-W243 HydrophobicContact CG-CZ3 4.47Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.39Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.34Å; W203-W243 HydrophobicContact CE3-CB 3.83Å; W203-W243 AromaticContact CE3-CD1 3.64Å; W203-W243 HydrophobicContact CE3-CG 4Å; W203-W243 HydrophobicContact CG-CB 4.29Å; W203-W243 AromaticContact CH2-CD1 3.76Å; W203-W243 HydrophobicContact CH2-CG 4.36Å; W203-W243 HydrophobicContact CZ3-CB 4.36Å; W203-W243 AromaticContact CZ3-CD1 3.3Å; W203-W243 HydrophobicContact CZ3-CG 4.02Å; W203-W243 AromaticContact CZ3-NE1 3.93Å; E228-W243 HydrophobicContact CB-CZ3 4.3Å; E228-W243 VanDerWaalsContact CD-CZ3 3.5Å; E228-W243 HydrophobicContact CG-CH2 3.91Å; E228-W243 HydrophobicContact CG-CZ3 3.73Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.46Å; E228-W243 WeakPolarHBondContact OE2-CZ3 3.22Å; V230-W243 HydrophobicContact CG1-CD2 4.06Å; V230-W243 HydrophobicContact CG1-CE3 4.33Å; V230-W243 HydrophobicContact CG1-CH2 3.75Å; V230-W243 HydrophobicContact CG1-CZ2 3.42Å; V230-W243 VanDerWaalsContact CG1-CZ2 3.42Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.85Å; V230-W243 HydrophobicContact CG2-CG 3.81Å; V230-W243 WeakPolarHBondContact CG2-O 3.34Å; V230-W243 PolarHBondContact N-O 3.37Å; W243-A245 HydrophobicContact CE3-CB 3.99Å; W243-A245 HydrophobicContact CZ3-CB 3.72Å
244A97.5Very high94.6Very high0 Ų043.8 Ų43.80%029%0.289CS..EExtended strand (participates in β ladder)trans-130.8130.2173.500000108.3C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 2.87Å; L214-A244 HydrophobicContact CB-CB 4.09Å; L214-A244 HydrophobicContact CD2-CB 4.26Å; W216-A244 VanDerWaalsContact NE1-C 3.33Å; W216-A244 PolarHBondContact NE1-O 2.91Å; T227-A244 HydrophobicContact CG2-CB 4.02Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.47Å; L229-A244 HydrophobicContact CD1-CB 3.72Å
245A96.9Very high94.5Very high2 Ų244.3 Ų44.32%0.01728%0.279CS..EExtended strand (participates in β ladder)trans-122148.2177.900000112T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.78Å; L200-A245 CarbonylContact O-C 3.57Å; L200-A245 WeakPolarHBondContact O-CA 3.28Å; R201-A245 HydrophobicContact CB-CB 3.83Å; R201-A245 HydrophobicContact CG-CB 4.03Å; T227-A245 CarbonylContact C-O 3.55Å; T227-A245 VanDerWaalsContact CA-O 3.32Å; T227-A245 WeakPolarHBondContact CA-O 3.47Å; E228-A245 HydrophobicContact CB-CB 4.28Å; E228-A245 PolarHBondContact N-O 3.1Å; E228-A245 PolarHBondContact O-N 2.89Å; W243-A245 HydrophobicContact CE3-CB 3.99Å; W243-A245 HydrophobicContact CZ3-CB 3.72Å
246V96.8Very high94.4Very high3 Ų342.3 Ų42.32%0.01826%0.261CS..EExtended strand (participates in β ladder)trans-139143.3177.863.70000109T199 L200 W216 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.26Å; L200-V246 HydrophobicContact CB-CG1 4.33Å; L200-V246 PolarHBondContact N-O 3.25Å; L200-V246 PolarHBondContact O-N 2.91Å; W216-V246 HydrophobicContact CD2-CB 4.33Å; W216-V246 HydrophobicContact CD2-CG1 3.54Å; W216-V246 HydrophobicContact CE3-CG1 3.88Å; W216-V246 HydrophobicContact CG-CB 4.15Å; W216-V246 HydrophobicContact CG-CG1 3.87Å; W216-V246 HydrophobicContact CH2-CG1 4.27Å; W216-V246 HydrophobicContact CZ2-CG1 3.97Å; W216-V246 HydrophobicContact CZ3-CG1 4.25Å; V246-V248 HydrophobicContact CG1-CG1 3.86Å; V246-Y256 HydrophobicContact CG1-CD1 3.98Å; V246-Y256 HydrophobicContact CG1-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4.27Å; V246-Y256 HydrophobicContact CG2-CE1 3.94Å
247V96.1Very high94.6Very high71 Ų7139 Ų3943%0.4323%0.226SC..EExtended strand (participates in β ladder)trans-83.9129.4171.3-179.10000108.4I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.9Å; I193-V247 HydrophobicContact CD1-CG2 4.07Å; E197-V247 HydrophobicContact CB-CG1 4.12Å; E197-V247 HydrophobicContact CG-CG1 4.33Å; A198-V247 WeakPolarHBondContact O-CA 3.18Å
248V95Very high94.9Very high1 Ų133.7 Ų33.71%0.00620%0.197CC..EExtended strand (participates in β ladder)trans-126.2143.5-177.9-50.60000110.7E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.45Å; A198-V248 PolarHBondContact N-O 2.88Å; A198-V248 PolarHBondContact O-N 3.03Å; L200-V248 HydrophobicContact CD1-CG1 3.88Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.14Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; V246-V248 HydrophobicContact CG1-CG1 3.86Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; V248-Y256 HydrophobicContact CB-CD2 3.94Å; V248-Y256 HydrophobicContact CB-CE2 3.74Å; V248-Y256 HydrophobicContact CB-CG 4.45Å; V248-Y256 HydrophobicContact CG1-CD1 3.66Å; V248-Y256 HydrophobicContact CG1-CD2 3.56Å; V248-Y256 HydrophobicContact CG1-CE1 3.71Å; V248-Y256 HydrophobicContact CG1-CE2 3.64Å; V248-Y256 HydrophobicContact CG1-CG 3.57Å
249P94.7Very high95.2Very high52 Ų5234.2 Ų34.234%0.33819%0.189SC..EExtended strand (participates in β ladder)trans-62.1141.5169-20.232.4000111.2H196 G251 E252H196-P249 CarbonylContact O-C 3.59Å; H196-P249 WeakPolarHBondContact O-CA 3.45Å; P249-G251 PolarHBondContact O-N 2.04Å; P249-E252 HydrophobicContact CB-CB 4.25Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.47Å; P249-E252 PolarHBondContact O-N 3.43Å
250S89.7Confident95.3Very high58 Ų5833.5 Ų33.541%0.40618%0.184SC..THydrogen-bonded Turntrans-62.2127.2178.3-62.40000111.8H196 E197 E253H196-S250 PolarHBondContact O-N 2.77Å; H196-S250 PolarHBondContact O-OG 2.8Å; E197-S250 PolarHBondContact N-OG 3.28Å; S250-E253 WeakPolarHBondContact CA-OE1 3.27Å
251G88.3Confident95.3Very high65 Ų6537.1 Ų37.167%0.6720%0.202SC*.THydrogen-bonded Turntrans89.8-7.7-173.500000114.8P249 E253P249-G251 PolarHBondContact O-N 2.04Å; G251-E253 VanDerWaalsContact C-OE2 3.23Å; G251-E253 WeakPolarHBondContact CA-OE2 3.5Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.49Å; G251-E253 PolarHBondContact N-OE2 3.49Å; G251-E253 VanDerWaalsContact N-OE2 3.16Å
252E92.7Very high95.3Very high62 Ų6235.8 Ų35.829%0.2920%0.196SC..  trans-962.2175.2-68-157.3-170.200113.8P249 Q254 R255 Y256P249-E252 HydrophobicContact CB-CB 4.25Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.47Å; P249-E252 PolarHBondContact O-N 3.43Å; E252-Q254 PolarHBondContact O-N 2.94Å; E252-R255 WeakPolarHBondContact O-CB 3.02Å; E252-R255 PolarHBondContact O-N 2.91Å; E252-R255 IonicContact OE1-NH1 3.32Å; E252-R255 PolarHBondContact OE1-NH1 2.86Å; E252-R255 WeakPolarHBondContact OE2-CD 3.21Å; E252-R255 IonicContact OE2-CZ 2.82Å; E252-R255 IonicContact OE2-NE 3.59Å; E252-R255 IonicContact OE2-NH1 2.69Å; E252-R255 PolarHBondContact OE2-NH1 3.35Å; E252-Y256 HydrophobicContact CB-CE2 4.36Å; E252-Y256 WeakPolarHBondContact O-CD2 3.34Å
253E92.3Very high95.1Very high19 Ų1941.8 Ų41.89%0.08922%0.224CC..THydrogen-bonded Turntrans-57.5-25.6-171.1-52.978.8-172.500113.4L200 V248 S250 G251 W273L200-E253 HydrophobicContact CD1-CB 4.08Å; L200-E253 HydrophobicContact CD2-CG 4.43Å; V248-E253 HydrophobicContact CG2-CG 3.94Å; S250-E253 WeakPolarHBondContact CA-OE1 3.27Å; G251-E253 VanDerWaalsContact C-OE2 3.23Å; G251-E253 WeakPolarHBondContact CA-OE2 3.5Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 3.49Å; G251-E253 PolarHBondContact N-OE2 3.49Å; G251-E253 VanDerWaalsContact N-OE2 3.16Å; E253-W273 HydrophobicContact CB-CB 4.11Å; E253-W273 HydrophobicContact CB-CG 4.16Å
254Q91.4Very high95Very high91 Ų9141.6 Ų41.643%0.42523%0.229SC..THydrogen-bonded Turntrans-72.8-23.2177.3-64.7-56.1-6300114.3E252 Y256 W273E252-Q254 PolarHBondContact O-N 2.94Å; Q254-Y256 VanDerWaalsContact C-N 3.29Å; Q254-W273 PolarHBondContact NE2-O 3.26Å
255R94.2Very high95Very high99 Ų9942.7 Ų42.737%0.37424%0.235SC..THydrogen-bonded Turntrans-73.5-26.2176.9-59.2176.470.7-179.85.8111.6R218 D219 E252R218-R255 WeakPolarHBondContact CA-O 3.18Å; R218-R255 HydrophobicContact CG-CB 4.07Å; D219-R255 PolarHBondContact N-O 3.01Å; D219-R255 WeakPolarHBondContact OD1-CB 3.38Å; D219-R255 IonicContact OD1-NE 2.68Å; D219-R255 IonicContact OD2-CZ 3.53Å; D219-R255 IonicContact OD2-NE 3.15Å; D219-R255 PolarHBondContact OD2-NE 3.22Å; D219-R255 IonicContact OD2-NH2 3.76Å; D219-R255 PolarHBondContact OD2-NH2 3.37Å; E252-R255 WeakPolarHBondContact O-CB 3.02Å; E252-R255 PolarHBondContact O-N 2.91Å; E252-R255 IonicContact OE1-NH1 3.32Å; E252-R255 PolarHBondContact OE1-NH1 2.86Å; E252-R255 WeakPolarHBondContact OE2-CD 3.21Å; E252-R255 IonicContact OE2-CZ 2.82Å; E252-R255 IonicContact OE2-NE 3.59Å; E252-R255 IonicContact OE2-NH1 2.69Å; E252-R255 PolarHBondContact OE2-NH1 3.35Å
256Y95.2Very high94.9Very high9 Ų949 Ų494%0.03528%0.276CS..EExtended strand (participates in β ladder)trans-89.1132.3-176.6-70-99.6000111.2Q217 R218 Q223 V246 V248 E252 Q254Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 WeakPolarHBondContact O-CA 3.49Å; R218-Y256 HydrophobicContact CB-CD1 4.17Å; R218-Y256 HydrophobicContact CB-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CD2 4.41Å; R218-Y256 HydrophobicContact CG-CE1 4.34Å; R218-Y256 HydrophobicContact CG-CE2 4.1Å; Q223-Y256 HydrophobicContact CG-CE1 4.33Å; V246-Y256 HydrophobicContact CG1-CD1 3.98Å; V246-Y256 HydrophobicContact CG1-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4.27Å; V246-Y256 HydrophobicContact CG2-CE1 3.94Å; V248-Y256 HydrophobicContact CB-CD2 3.94Å; V248-Y256 HydrophobicContact CB-CE2 3.74Å; V248-Y256 HydrophobicContact CB-CG 4.45Å; V248-Y256 HydrophobicContact CG1-CD1 3.66Å; V248-Y256 HydrophobicContact CG1-CD2 3.56Å; V248-Y256 HydrophobicContact CG1-CE1 3.71Å; V248-Y256 HydrophobicContact CG1-CE2 3.64Å; V248-Y256 HydrophobicContact CG1-CG 3.57Å; E252-Y256 HydrophobicContact CB-CE2 4.36Å; E252-Y256 WeakPolarHBondContact O-CD2 3.34Å; Q254-Y256 VanDerWaalsContact C-N 3.29Å
257T96.5Very high94.9Very high8 Ų856.7 Ų56.75%0.04931%0.309CS..EExtended strand (participates in β ladder)trans-131.9131.1-177.465.10000109.8W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.42Å; W216-T257 VanDerWaalsContact CE3-C 3.45Å; W216-T257 VanDerWaalsContact CE3-O 3.3Å; Q217-T257 PolarHBondContact N-O 3.42Å; Q217-T257 PolarHBondContact O-N 3.22Å; Q217-T257 PolarHBondContact O-OG1 3.13Å; T257-H259 PolarHBondContact OG1-NE2 2.83Å; T257-T270 HydrophobicContact CG2-CG2 4.49Å; T257-L271 WeakPolarHBondContact CA-O 3.25Å; T257-R272 HydrophobicContact CG2-CG 3.94Å
258C97.1Very high94.9Very high0 Ų057.1 Ų57.10%031%0.313CS..EExtended strand (participates in β ladder)trans-97.5125.8174.9173.30000109.2C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.52Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 2.95Å; T215-C258 CarbonylContact O-C 3.56Å; T215-C258 WeakPolarHBondContact O-CA 3.45Å; W216-C258 HydrophobicContact CD2-CB 4.22Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 4.06Å; W216-C258 HydrophobicContact CZ2-CB 4.17Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å; C258-T270 CarbonylContact O-C 3.49Å; C258-T270 WeakPolarHBondContact O-CA 3.25Å; C258-L271 HydrophobicContact CB-CB 4.35Å; C258-L271 PolarHBondContact N-O 2.9Å; C258-L271 PolarHBondContact O-N 3.04Å
259H97Very high94.9Very high50 Ų5060.2 Ų60.223%0.23133%0.329CS..EExtended strand (participates in β ladder)trans-106.4133.3176.9-61.5-94.6000110.2L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.33Å; T215-H259 PolarHBondContact N-O 3.46Å; T215-H259 PolarHBondContact O-N 3.43Å; Q217-H259 WeakPolarHBondContact CB-NE2 2.89Å; Q217-H259 WeakPolarHBondContact CG-NE2 3.27Å; Q217-H259 PolarHBondContact OE1-NE2 3.37Å; T257-H259 PolarHBondContact OG1-NE2 2.83Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 WeakPolarHBondContact CA-O 3.02Å; H259-T270 WeakPolarHBondContact CE1-CG2 3.5Å; H259-T270 PolarHBondContact CE1-OG1 3.4Å; H259-T270 PolarHBondContact ND1-OG1 2.95Å
260V97.9Very high95Very high0 Ų061.2 Ų61.20%033%0.334CS..EExtended strand (participates in β ladder)trans-125.5119.1-177.6-176.70000109.1P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.95Å; T186-V260 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CG1 4.12Å; T186-V260 HydrophobicContact CG2-CG2 4Å; I212-V260 HydrophobicContact CD1-CG1 4.02Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.26Å; L214-V260 HydrophobicContact CD1-CG1 3.97Å; L214-V260 HydrophobicContact CD1-CG2 4.3Å; L214-V260 HydrophobicContact CG-CG2 4.24Å; V260-L265 HydrophobicContact CG1-CD1 4.08Å; V260-P268 WeakPolarHBondContact O-CA 3.49Å; V260-L269 HydrophobicContact CB-CB 4.39Å; V260-L269 PolarHBondContact N-O 3.15Å; V260-L269 PolarHBondContact O-N 3.18Å; V260-L271 HydrophobicContact CG2-CD1 3.84Å
261Q98.1Very high95.2Very high101 Ų10159.9 Ų59.947%0.47232%0.323SS..EExtended strand (participates in β ladder)trans-117.1127.9175.1-40.7-172.724.600109.3I212 T213 P268I212-Q261 WeakPolarHBondContact CG1-O 3.23Å; T213-Q261 PolarHBondContact N-O 3.45Å; T213-Q261 PolarHBondContact O-N 2.88Å; Q261-P268 HydrophobicContact CG-CB 4.16Å; Q261-P268 HydrophobicContact CG-CG 4.17Å
262H97.8Very high95.4Very high15 Ų1564.2 Ų64.27%0.06932%0.319CS..  trans-154.9147.5-177.4-175.8-104.6000108.6D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.15Å; P184-H262 HydrophobicContact CG-CB 4.12Å; F207-H262 AromaticContact CD2-CD2 3.94Å; F207-H262 AromaticContact CD2-NE2 3.45Å; F207-H262 WeakPolarHBondContact CD2-NE2 3.36Å; Y208-H262 PolarHBondContact N-CE1 2.98Å; Y208-H262 PolarHBondContact O-CE1 3.27Å; Y208-H262 PolarHBondContact O-NE2 3.44Å; P209-H262 VanDerWaalsContact CD-NE2 3.34Å; P209-H262 WeakPolarHBondContact CD-NE2 3.43Å; P209-H262 PolarHBondContact O-NE2 3.33Å; E211-H262 PolarHBondContact O-CD2 2.81Å; E211-H262 VanDerWaalsContact O-CD2 3.26Å; I212-H262 HydrophobicContact CD1-CB 4.25Å; I212-H262 HydrophobicContact CG1-CB 4.04Å; H262-G264 PolarHBondContact ND1-N 2.85Å; H262-G264 PolarHBondContact O-N 2.74Å; H262-L265 HydrophobicContact CB-CD1 3.94Å; H262-L265 HydrophobicContact CB-CG 4.09Å; H262-L265 WeakPolarHBondContact O-CB 3.49Å; H262-L265 PolarHBondContact O-N 2.83Å
263E95.1Very high95.2Very high147 Ų14763.3 Ų63.369%0.68731%0.313SS*.THydrogen-bonded Turntrans-62-30-177.8-170.4171.6162.900112.9T181 L265T181-E263 HydrophobicContact CG2-CB 3.91Å; T181-E263 HydrophobicContact CG2-CG 4.12Å; E263-L265 PolarHBondContact O-N 3.44Å
264G94.8Very high94.6Very high20 Ų2069 Ų6921%0.20634%0.339CS..THydrogen-bonded Turntrans-73.4-7.2176.800000114.3T181 H262T181-G264 VanDerWaalsContact CG2-CA 3.49Å; T181-G264 VanDerWaalsContact CG2-N 3.26Å; H262-G264 PolarHBondContact ND1-N 2.85Å; H262-G264 PolarHBondContact O-N 2.74Å
265L96.8Very high93.2Very high23 Ų2370.1 Ų70.112%0.1235%0.348CS..  trans-98.4120.3177.9-63.6173.3000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.96Å; P184-L265 HydrophobicContact CG-CD1 3.82Å; P184-L265 HydrophobicContact CG-CD2 4.28Å; P184-L265 HydrophobicContact CG-CG 4.13Å; V260-L265 HydrophobicContact CG1-CD1 4.08Å; H262-L265 HydrophobicContact CB-CD1 3.94Å; H262-L265 HydrophobicContact CB-CG 4.09Å; H262-L265 WeakPolarHBondContact O-CB 3.49Å; H262-L265 PolarHBondContact O-N 2.83Å; E263-L265 PolarHBondContact O-N 3.44Å; L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 3.1Å; L265-K267 VanDerWaalsContact O-N 3.08Å; L265-L269 HydrophobicContact CD1-CD1 3.99Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.67Å; L265-L269 HydrophobicContact CD2-CG 3.98Å; L265-L269 HydrophobicContact CG-CD1 4.5Å
266P95.4Very high90.9Very high134 Ų13470.4 Ų70.487%0.8737%0.365SS*.SBendtrans-67-14.6-179.228.2-35.8000113.5
267K96Very high88.5Confident166 Ų16674.6 Ų74.672%0.72240%0.396SS*.SBendtrans-151.2151168.6-62.4-173.2-178.3179.50108.2L265 L269L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 3.1Å; L265-K267 VanDerWaalsContact O-N 3.08Å; K267-L269 PolarHBondContact O-N 2.85Å
268P96.4Very high86Confident80 Ų8082 Ų8252%0.51943%0.429SS..  trans-49.2139.2168.8-29.437.1000112.6V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.49Å; Q261-P268 HydrophobicContact CG-CB 4.16Å; Q261-P268 HydrophobicContact CG-CG 4.17Å
269L96.4Very high83.3Confident65 Ų6587.7 Ų87.734%0.3447%0.467SS..EExtended strand (participates in β ladder)trans-90.5140.5171.4-66.5175.9000109.7T186 H259 V260 L265 K267 L271T186-L269 HydrophobicContact CG2-CD1 4.28Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 WeakPolarHBondContact CA-O 3.02Å; V260-L269 HydrophobicContact CB-CB 4.39Å; V260-L269 PolarHBondContact N-O 3.15Å; V260-L269 PolarHBondContact O-N 3.18Å; L265-L269 HydrophobicContact CD1-CD1 3.99Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.67Å; L265-L269 HydrophobicContact CD2-CG 3.98Å; L265-L269 HydrophobicContact CG-CD1 4.5Å; K267-L269 PolarHBondContact O-N 2.85Å; L269-L271 HydrophobicContact CB-CD1 4.42Å
270T96.2Very high80.9Confident73 Ų7391.2 Ų91.245%0.44849%0.492SS..EExtended strand (participates in β ladder)trans-118.5112.8169.1-53.60000108.6T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 4.49Å; C258-T270 CarbonylContact O-C 3.49Å; C258-T270 WeakPolarHBondContact O-CA 3.25Å; H259-T270 WeakPolarHBondContact CE1-CG2 3.5Å; H259-T270 PolarHBondContact CE1-OG1 3.4Å; H259-T270 PolarHBondContact ND1-OG1 2.95Å
271L94.4Very high79Confident30 Ų3096.7 Ų96.716%0.15752%0.52CS..EExtended strand (participates in β ladder)trans-95.1147.2175.1-63.199.5000110.8T186 M188 T257 C258 V260 L269T186-L271 HydrophobicContact CG2-CD1 4.2Å; M188-L271 HydrophobicContact CG-CB 4.26Å; M188-L271 HydrophobicContact CG-CD2 4.43Å; M188-L271 HydrophobicContact SD-CB 3.75Å; T257-L271 WeakPolarHBondContact CA-O 3.25Å; C258-L271 HydrophobicContact CB-CB 4.35Å; C258-L271 PolarHBondContact N-O 2.9Å; C258-L271 PolarHBondContact O-N 3.04Å; V260-L271 HydrophobicContact CG2-CD1 3.84Å; L269-L271 HydrophobicContact CB-CD1 4.42Å
272R92.1Very high76.9Confident156 Ų15696.5 Ų96.559%0.58953%0.527SS*.EExtended strand (participates in β ladder)trans-124.7157.4168.1-69.4-168.1170.2160-2.6109.3T257 E274T257-R272 HydrophobicContact CG2-CG 3.94Å; R272-E274 PolarHBondContact O-N 3.25Å
273W88.7Confident75.1Confident43 Ų43101 Ų10116%0.16355%0.551CS.*  trans-66.6133.1168.1-177.4-126.8000109.4M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CB-CE3 4.08Å; M188-W273 HydrophobicContact CB-CZ3 4.43Å; M188-W273 HydrophobicContact CE-CB 3.67Å; M188-W273 HydrophobicContact CE-CE3 4.3Å; M188-W273 VanDerWaalsContact CE-N 3.31Å; H190-W273 HydrophobicContact CB-CD2 4.15Å; H190-W273 HydrophobicContact CB-CE3 4.2Å; H190-W273 HydrophobicContact CB-CH2 3.46Å; H190-W273 VanDerWaalsContact CB-CH2 3.46Å; H190-W273 HydrophobicContact CB-CZ2 3.35Å; H190-W273 HydrophobicContact CB-CZ3 3.88Å; H190-W273 AromaticContact CD2-NE1 3.99Å; H190-W273 AromaticContact CG-CZ2 3.89Å; L200-W273 HydrophobicContact CD1-CB 4.4Å; L200-W273 HydrophobicContact CD2-CB 4.09Å; L200-W273 HydrophobicContact CD2-CD2 4.09Å; L200-W273 HydrophobicContact CD2-CE3 4.41Å; L200-W273 HydrophobicContact CD2-CG 3.94Å; E253-W273 HydrophobicContact CB-CB 4.11Å; E253-W273 HydrophobicContact CB-CG 4.16Å; Q254-W273 PolarHBondContact NE2-O 3.26Å
274E78.4Confident73.2Confident139 Ų13999.7 Ų99.765%0.6555%0.553SS**  trans-111.8121169.4-69.9-169.1178.600109.1R272 S276R272-E274 PolarHBondContact O-N 3.25Å; E274-S276 PolarHBondContact O-N 3.46Å
275L62Low71.5Confident114 Ų114100.9 Ų100.960%0.59757%0.565SS**G310 helixtrans-67.2-2.6177.7-73.587.4000113.4S277L275-S277 PolarHBondContact O-N 3.37Å
276S47.1Very low70.1Confident105 Ų105104.3 Ų104.373%0.73458%0.582SS**G310 helixtrans-69.78.1-171.4-145.60000115.4E274E274-S276 PolarHBondContact O-N 3.46Å
277S43.9Very low68.9Low98 Ų98102.5 Ų102.569%0.68557%0.565SS**G310 helixtrans-109.99.1-173.4-67.10000115L275L275-S277 PolarHBondContact O-N 3.37Å
278Q44.1Very low67.6Low162 Ų16296.9 Ų96.976%0.75755%0.549SS*.SBendtrans-81124.5155.6-73.8-167.5-2.200108.9T280Q278-T280 VanDerWaalsContact C-N 3.35Å; Q278-T280 PolarHBondContact O-N 2.99Å
279P39.8Very low66.6Low120 Ų12094.5 Ų94.578%0.77954%0.539SS*.  trans-71.293.9173.229.3-33000108.9I281P279-I281 VanDerWaalsContact C-N 3.29Å; P279-I281 PolarHBondContact O-N 3.03Å
280T47.6Very low65.8Low125 Ų12596.7 Ų96.777%0.76755%0.55SS**  trans-61.792.4172.7-51.80000108.8Q278Q278-T280 VanDerWaalsContact C-N 3.35Å; Q278-T280 PolarHBondContact O-N 2.99Å
281I56.9Low65Low114 Ų11497.9 Ų97.959%0.58556%0.558SS**  trans-48127.8175.3-61.7174.6000107P279 I283 I286P279-I281 VanDerWaalsContact C-N 3.29Å; P279-I281 PolarHBondContact O-N 3.03Å; I281-I283 PolarHBondContact O-N 2.76Å; I281-I286 HydrophobicContact CG2-CD1 3.78Å
282P55.3Low64Low97 Ų97102.1 Ų102.163%0.6358%0.58SS**  trans-72.782-174.928.3-34.8000110.2V284 G285 I286P282-V284 PolarHBondContact O-N 2.69Å; P282-V284 VanDerWaalsContact O-N 3.11Å; P282-G285 WeakPolarHBondContact O-CA 3.46Å; P282-G285 PolarHBondContact O-N 2.69Å; P282-I286 PolarHBondContact O-N 2.8Å
283I60Low63.2Low110 Ų11099.6 Ų99.656%0.56458%0.577SS**Hα-helixtrans-51.9-36.5179.4-67.2167.4000110.3I281 G285 I286 I287I281-I283 PolarHBondContact O-N 2.76Å; I283-G285 VanDerWaalsContact C-N 3.31Å; I283-G285 PolarHBondContact O-N 3.3Å; I283-I286 PolarHBondContact O-N 3.32Å; I283-I287 HydrophobicContact CG2-CD1 3.69Å; I283-I287 HydrophobicContact CG2-CG1 4.21Å; I283-I287 WeakPolarHBondContact O-CG1 3.19Å; I283-I287 PolarHBondContact O-N 2.71Å
284V55.3Low62.6Low120 Ų12099.2 Ų99.273%0.72759%0.586SS**Hα-helixtrans-55.4-42.1173.7-176.60000112.4P282 A288P282-V284 PolarHBondContact O-N 2.69Å; P282-V284 VanDerWaalsContact O-N 3.11Å; V284-A288 VanDerWaalsContact O-CB 3.3Å; V284-A288 WeakPolarHBondContact O-CB 3.48Å; V284-A288 PolarHBondContact O-N 3.46Å
285G59.6Low62.5Low45 Ų4595.3 Ų95.346%0.46458%0.578SS.*Hα-helixtrans-69.5-37.6178.300000112.8P282 I283 G289P282-G285 WeakPolarHBondContact O-CA 3.46Å; P282-G285 PolarHBondContact O-N 2.69Å; I283-G285 VanDerWaalsContact C-N 3.31Å; I283-G285 PolarHBondContact O-N 3.3Å; G285-G289 PolarHBondContact O-N 3.28Å
286I67.4Low63.3Low94 Ų9494.7 Ų94.748%0.48258%0.579SS.*Hα-helixtrans-67.1-45.6175.3-60.2176.7000110.3I281 P282 I283 G289 L290I281-I286 HydrophobicContact CG2-CD1 3.78Å; P282-I286 PolarHBondContact O-N 2.8Å; I283-I286 PolarHBondContact O-N 3.32Å; I286-G289 PolarHBondContact O-N 3.06Å; I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.42Å; I286-L290 VanDerWaalsContact O-CG 3.32Å; I286-L290 WeakPolarHBondContact O-CG 3.32Å; I286-L290 PolarHBondContact O-N 3.46Å
287I69.6Low64.7Low97 Ų9794.6 Ų94.650%0.49757%0.569SS.*Hα-helixtrans-61.4-47.1176.2-68.3172.4000110.7I283 G289 L290 V291I283-I287 HydrophobicContact CG2-CD1 3.69Å; I283-I287 HydrophobicContact CG2-CG1 4.21Å; I283-I287 WeakPolarHBondContact O-CG1 3.19Å; I283-I287 PolarHBondContact O-N 2.71Å; I287-G289 PolarHBondContact O-N 3.15Å; I287-L290 PolarHBondContact O-N 3.33Å; I287-V291 HydrophobicContact CG2-CG2 4.35Å; I287-V291 WeakPolarHBondContact O-CG2 3.29Å; I287-V291 PolarHBondContact O-N 3.21Å
288A69.3Low66.1Low48 Ų4894.1 Ų94.140%0.39756%0.562SS.*Hα-helixtrans-59.8-44177.200000112.2V284 V291 L292V284-A288 VanDerWaalsContact O-CB 3.3Å; V284-A288 WeakPolarHBondContact O-CB 3.48Å; V284-A288 PolarHBondContact O-N 3.46Å; A288-V291 PolarHBondContact O-N 2.63Å; A288-L292 WeakPolarHBondContact O-CB 3.37Å; A288-L292 VanDerWaalsContact O-CG 3.29Å; A288-L292 WeakPolarHBondContact O-CG 3.34Å; A288-L292 PolarHBondContact O-N 3.34Å
289G73.9Confident67.5Low30 Ų3088.3 Ų88.331%0.30955%0.546SS..Hα-helixtrans-61.3-43.8175.400000113.2G285 I286 I287 L292 L293G285-G289 PolarHBondContact O-N 3.28Å; I286-G289 PolarHBondContact O-N 3.06Å; I287-G289 PolarHBondContact O-N 3.15Å; G289-L292 PolarHBondContact O-N 2.85Å; G289-L293 WeakPolarHBondContact O-CB 2.8Å; G289-L293 WeakPolarHBondContact O-CG 3.35Å; G289-L293 PolarHBondContact O-N 2.94Å
290L79.9Confident69.2Low110 Ų11085.4 Ų85.458%0.57653%0.532SS*.Hα-helixtrans-66.1-40.7177.3-72.8171000112.6I286 I287 L293 G294I286-L290 HydrophobicContact CG2-CD1 3.97Å; I286-L290 HydrophobicContact CG2-CG 4.47Å; I286-L290 WeakPolarHBondContact O-CB 3.42Å; I286-L290 VanDerWaalsContact O-CG 3.32Å; I286-L290 WeakPolarHBondContact O-CG 3.32Å; I286-L290 PolarHBondContact O-N 3.46Å; I287-L290 PolarHBondContact O-N 3.33Å; L290-L293 PolarHBondContact O-N 3.21Å; L290-G294 PolarHBondContact O-N 2.84Å
291V78.8Confident70.6Confident99 Ų9983.6 Ų83.660%0.652%0.52SS*.Hα-helixtrans-64.6-43.4175.9170.40000111I287 A288 G294 A295I287-V291 HydrophobicContact CG2-CG2 4.35Å; I287-V291 WeakPolarHBondContact O-CG2 3.29Å; I287-V291 PolarHBondContact O-N 3.21Å; A288-V291 PolarHBondContact O-N 2.63Å; V291-G294 PolarHBondContact O-N 2.9Å; V291-A295 WeakPolarHBondContact O-CB 3.4Å; V291-A295 PolarHBondContact O-N 2.86Å
292L74.4Confident71.5Confident118 Ų11882.2 Ų82.262%0.61852%0.517SS*.Hα-helixtrans-64.3-43.4176.1-72.6169000112A288 G289 A295 V296A288-L292 WeakPolarHBondContact O-CB 3.37Å; A288-L292 VanDerWaalsContact O-CG 3.29Å; A288-L292 WeakPolarHBondContact O-CG 3.34Å; A288-L292 PolarHBondContact O-N 3.34Å; G289-L292 PolarHBondContact O-N 2.85Å; L292-A295 PolarHBondContact O-N 3.31Å; L292-V296 WeakPolarHBondContact O-CG2 3.42Å; L292-V296 PolarHBondContact O-N 3.47Å
293L75.9Confident72.2Confident104 Ų10480.1 Ų80.155%0.54551%0.508SS..Hα-helixtrans-60.9-44.2173.9-80.4164000111.8G289 L290 A295 V296 I297G289-L293 WeakPolarHBondContact O-CB 2.8Å; G289-L293 WeakPolarHBondContact O-CG 3.35Å; G289-L293 PolarHBondContact O-N 2.94Å; L290-L293 PolarHBondContact O-N 3.21Å; L293-A295 PolarHBondContact O-N 3.07Å; L293-V296 PolarHBondContact O-N 3.36Å; L293-I297 WeakPolarHBondContact O-CB 3.42Å; L293-I297 WeakPolarHBondContact O-CD1 3.47Å; L293-I297 VanDerWaalsContact O-CG1 3.26Å; L293-I297 WeakPolarHBondContact O-CG1 3.4Å; L293-I297 PolarHBondContact O-N 3.28Å
294G76.1Confident72.8Confident34 Ų3477.5 Ų77.535%0.35150%0.503SS..Hα-helixtrans-60.9-40.9175.700000113.1L290 V291 T298L290-G294 PolarHBondContact O-N 2.84Å; V291-G294 PolarHBondContact O-N 2.9Å; G294-T298 WeakPolarHBondContact O-CB 3.49Å; G294-T298 WeakPolarHBondContact O-CG2 3.19Å; G294-T298 PolarHBondContact O-N 2.88Å; G294-T298 PolarHBondContact O-OG1 3.39Å
295A76.5Confident73.6Confident57 Ų5775.8 Ų75.847%0.47149%0.492SS..Hα-helixtrans-66.6-41.8175.500000112.5V291 L292 L293 T298 G299V291-A295 WeakPolarHBondContact O-CB 3.4Å; V291-A295 PolarHBondContact O-N 2.86Å; L292-A295 PolarHBondContact O-N 3.31Å; L293-A295 PolarHBondContact O-N 3.07Å; A295-T298 WeakPolarHBondContact CA-OG1 3.36Å; A295-T298 PolarHBondContact O-OG1 3.46Å; A295-G299 PolarHBondContact O-N 2.86Å
296V78.9Confident74.2Confident102 Ų10279.9 Ų79.962%0.61850%0.501SS*.Hα-helixtrans-66.2-44176.8169.80000111.2L292 L293 G299 A300L292-V296 WeakPolarHBondContact O-CG2 3.42Å; L292-V296 PolarHBondContact O-N 3.47Å; L293-V296 PolarHBondContact O-N 3.36Å; V296-G299 PolarHBondContact O-N 3.27Å; V296-A300 VanDerWaalsContact O-CB 3.32Å; V296-A300 WeakPolarHBondContact O-CB 3.48Å; V296-A300 PolarHBondContact O-N 3.13Å
297I75.9Confident74.3Confident103 Ų10385.1 Ų85.153%0.52852%0.515SS..Hα-helixtrans-64.3-46.1178.5-69.2164.7000110.9L293 A300 V301L293-I297 WeakPolarHBondContact O-CB 3.42Å; L293-I297 WeakPolarHBondContact O-CD1 3.47Å; L293-I297 VanDerWaalsContact O-CG1 3.26Å; L293-I297 WeakPolarHBondContact O-CG1 3.4Å; L293-I297 PolarHBondContact O-N 3.28Å; I297-A300 PolarHBondContact O-N 3.32Å; I297-V301 WeakPolarHBondContact O-CG2 3.41Å; I297-V301 PolarHBondContact O-N 2.96Å
298T72.8Confident74Confident88 Ų8890.1 Ų90.154%0.5453%0.527SS..Hα-helixtrans-65.1-41.4177.346.50000112.1G294 A295 A300 V301 V302G294-T298 WeakPolarHBondContact O-CB 3.49Å; G294-T298 WeakPolarHBondContact O-CG2 3.19Å; G294-T298 PolarHBondContact O-N 2.88Å; G294-T298 PolarHBondContact O-OG1 3.39Å; A295-T298 WeakPolarHBondContact CA-OG1 3.36Å; A295-T298 PolarHBondContact O-OG1 3.46Å; T298-A300 PolarHBondContact O-N 3.46Å; T298-V301 PolarHBondContact O-N 3.25Å; T298-V302 WeakPolarHBondContact O-CG2 3.38Å; T298-V302 PolarHBondContact O-N 3.15Å
299G74.1Confident73.4Confident40 Ų4097.5 Ų97.541%0.41255%0.545SS..Hα-helixtrans-59.2-44.6172.800000113.1A295 V296 V302 A303A295-G299 PolarHBondContact O-N 2.86Å; V296-G299 PolarHBondContact O-N 3.27Å; G299-V302 PolarHBondContact O-N 2.74Å; G299-A303 WeakPolarHBondContact O-CB 3.19Å; G299-A303 PolarHBondContact O-N 3.4Å
300A75.6Confident72.4Confident59 Ų59104.5 Ų104.549%0.48857%0.567SS.*Hα-helixtrans-64.9-40.7176.900000112.5V296 I297 T298 A303 A304V296-A300 VanDerWaalsContact O-CB 3.32Å; V296-A300 WeakPolarHBondContact O-CB 3.48Å; V296-A300 PolarHBondContact O-N 3.13Å; I297-A300 PolarHBondContact O-N 3.32Å; T298-A300 PolarHBondContact O-N 3.46Å; A300-A303 PolarHBondContact O-N 2.91Å; A300-A304 VanDerWaalsContact O-CB 3.32Å; A300-A304 WeakPolarHBondContact O-CB 3.5Å; A300-A304 PolarHBondContact O-N 3.23Å
301V76.7Confident71.1Confident86 Ų86102.5 Ų102.552%0.52156%0.562SS.*Hα-helixtrans-64.5-45.1175.3169.10000111.2I297 T298 A303 A304 V305I297-V301 WeakPolarHBondContact O-CG2 3.41Å; I297-V301 PolarHBondContact O-N 2.96Å; T298-V301 PolarHBondContact O-N 3.25Å; V301-A303 PolarHBondContact O-N 3.46Å; V301-A304 PolarHBondContact O-N 2.7Å; V301-V305 HydrophobicContact CG1-CG2 4.46Å; V301-V305 WeakPolarHBondContact O-CB 3.26Å; V301-V305 WeakPolarHBondContact O-CG2 3.47Å; V301-V305 PolarHBondContact O-N 2.81Å
302V75Confident69.7Low85 Ų85102.3 Ų102.352%0.51557%0.565SS.*Hα-helixtrans-61.1-46.1176.1170.50000110.8T298 G299 A304 V305 M306T298-V302 WeakPolarHBondContact O-CG2 3.38Å; T298-V302 PolarHBondContact O-N 3.15Å; G299-V302 PolarHBondContact O-N 2.74Å; V302-A304 PolarHBondContact O-N 3.12Å; V302-V305 PolarHBondContact O-N 3.04Å; V302-M306 HydrophobicContact CG1-SD 4.09Å; V302-M306 WeakPolarHBondContact O-CB 3.39Å; V302-M306 WeakPolarHBondContact O-CG 3.29Å; V302-M306 PolarHBondContact O-N 3Å
303A71.2Confident68.4Low54 Ų54103.9 Ų103.945%0.44657%0.574SS.*Hα-helixtrans-60.1-43.7176.200000112.3G299 A300 V301 M306 W307G299-A303 WeakPolarHBondContact O-CB 3.19Å; G299-A303 PolarHBondContact O-N 3.4Å; A300-A303 PolarHBondContact O-N 2.91Å; V301-A303 PolarHBondContact O-N 3.46Å; A303-M306 PolarHBondContact O-N 2.77Å; A303-W307 WeakPolarHBondContact O-CB 3.31Å; A303-W307 PolarHBondContact O-N 3.21Å
304A72.6Confident67Low55 Ų55109.4 Ų109.446%0.45559%0.588SS.*Hα-helixtrans-66.3-37.4177.700000113A300 V301 V302 W307 R308A300-A304 VanDerWaalsContact O-CB 3.32Å; A300-A304 WeakPolarHBondContact O-CB 3.5Å; A300-A304 PolarHBondContact O-N 3.23Å; V301-A304 PolarHBondContact O-N 2.7Å; V302-A304 PolarHBondContact O-N 3.12Å; A304-W307 PolarHBondContact O-N 2.92Å; A304-R308 PolarHBondContact O-N 3.11Å
305V72.1Confident65.1Low83 Ų83117.5 Ų117.550%0.50361%0.613SS.*Hα-helixtrans-68.3-41.8174.7170.10000111.1V301 V302 R308 R309V301-V305 HydrophobicContact CG1-CG2 4.46Å; V301-V305 WeakPolarHBondContact O-CB 3.26Å; V301-V305 WeakPolarHBondContact O-CG2 3.47Å; V301-V305 PolarHBondContact O-N 2.81Å; V302-V305 PolarHBondContact O-N 3.04Å; V305-R308 PolarHBondContact O-N 3.17Å; V305-R309 PolarHBondContact O-N 2.86Å
306M71.6Confident63.3Low132 Ų132118.8 Ų118.865%0.6563%0.632SS**Hα-helixtrans-63-41.1173.1-72-179.371.700111.7V302 A303 R309 K310V302-M306 HydrophobicContact CG1-SD 4.09Å; V302-M306 WeakPolarHBondContact O-CB 3.39Å; V302-M306 WeakPolarHBondContact O-CG 3.29Å; V302-M306 PolarHBondContact O-N 3Å; A303-M306 PolarHBondContact O-N 2.77Å; M306-R309 PolarHBondContact O-N 2.97Å; M306-K310 WeakPolarHBondContact O-CB 3.13Å; M306-K310 PolarHBondContact O-N 2.93Å
307W68.5Low61.2Low204 Ų204117.8 Ų117.877%0.77364%0.643SS**Hα-helixtrans-63.7-44.4175.2-157.4-53.8000111.3A303 A304 R309 K310 S311A303-W307 WeakPolarHBondContact O-CB 3.31Å; A303-W307 PolarHBondContact O-N 3.21Å; A304-W307 PolarHBondContact O-N 2.92Å; W307-R309 PolarHBondContact O-N 3.11Å; W307-K310 CarbonylContact O-C 3.58Å; W307-K310 PolarHBondContact O-N 3.4Å; W307-K310 VanDerWaalsContact O-N 3.15Å; W307-S311 WeakPolarHBondContact O-CB 3.43Å; W307-S311 PolarHBondContact O-N 3.3Å; W307-S311 PolarHBondContact O-OG 3.03Å
308R63.3Low59.1Low202 Ų202118.9 Ų118.976%0.76266%0.659SS**Hα-helixtrans-57.2-50174.2-87.5-172.9170.1-177.3-1.8111.6A304 V305 K310 S311 S312A304-R308 PolarHBondContact O-N 3.11Å; V305-R308 PolarHBondContact O-N 3.17Å; R308-K310 VanDerWaalsContact C-N 3.28Å; R308-K310 PolarHBondContact O-N 3.31Å; R308-S311 WeakPolarHBondContact CA-OG 3.21Å; R308-S311 PolarHBondContact O-N 3.1Å; R308-S311 PolarHBondContact O-OG 3.25Å; R308-S312 PolarHBondContact O-N 2.95Å; R308-S312 PolarHBondContact O-OG 3.05Å
309R57.9Low57.2Low202 Ų202124.7 Ų124.776%0.76267%0.673SS**Hα-helixtrans-57.1-37.4174.5-91.9-174.1165.5-177.4-4.2113.2V305 M306 W307 S312V305-R309 PolarHBondContact O-N 2.86Å; M306-R309 PolarHBondContact O-N 2.97Å; W307-R309 PolarHBondContact O-N 3.11Å; R309-S312 PolarHBondContact O-OG 2.92Å
310K53Low55.3Low178 Ų178129.4 Ų129.477%0.77469%0.694SS**Hα-helixtrans-76.3-21.3177.3-164.1170.3-177.1176.70113.4M306 W307 R308M306-K310 WeakPolarHBondContact O-CB 3.13Å; M306-K310 PolarHBondContact O-N 2.93Å; W307-K310 CarbonylContact O-C 3.58Å; W307-K310 PolarHBondContact O-N 3.4Å; W307-K310 VanDerWaalsContact O-N 3.15Å; R308-K310 VanDerWaalsContact C-N 3.28Å; R308-K310 PolarHBondContact O-N 3.31Å
311S51.8Low53.4Low68 Ų68134.7 Ų134.748%0.47671%0.708SS.*Hα-helixtrans-90-26.8177.968.80000114.3W307 R308 D313W307-S311 WeakPolarHBondContact O-CB 3.43Å; W307-S311 PolarHBondContact O-N 3.3Å; W307-S311 PolarHBondContact O-OG 3.03Å; R308-S311 WeakPolarHBondContact CA-OG 3.21Å; R308-S311 PolarHBondContact O-N 3.1Å; R308-S311 PolarHBondContact O-OG 3.25Å; S311-D313 PolarHBondContact O-N 3.25Å
312S50.2Low51.3Low95 Ų95135.3 Ų135.366%0.66472%0.722SS**Hα-helixtrans-66.8-25.8173.844.90000113.1R308 R309 R314R308-S312 PolarHBondContact O-N 2.95Å; R308-S312 PolarHBondContact O-OG 3.05Å; R309-S312 PolarHBondContact O-OG 2.92Å; S312-R314 VanDerWaalsContact C-N 3.3Å; S312-R314 PolarHBondContact O-N 2.76Å
313D47Very low49.3Very low151 Ų151135.3 Ų135.381%0.80773%0.732SS**THydrogen-bonded Turntrans-85.64-174-141.928.4000113.7S311S311-D313 PolarHBondContact O-N 3.25Å
314R46.3Very low47.5Very low220 Ų220138 Ų13883%0.8375%0.747SS**SBendtrans-148.462.5-175.7-161.6174.4173159.3-1.8114.8S312S312-R314 VanDerWaalsContact C-N 3.3Å; S312-R314 PolarHBondContact O-N 2.76Å
315K36.2Very low45.7Very low204 Ų204141 Ų14189%0.88777%0.765SS**  trans-155.983.8154.2-119.8175.9-174.9-176.30113.2
316G39.2Very low44.1Very low84 Ų84144.7 Ų144.787%0.86678%0.782SS**  trans-74.5150.3154.200000110.3
317G34.2Very low42.7Very low81 Ų81143.9 Ų143.984%0.83579%0.789SS**  trans-151138.7177.300000110.7
318S32.1Very low41.3Very low125 Ų125138.2 Ų138.287%0.87479%0.786SS**  trans-91.1167.1-175.4-162.60000113
319Y33.4Very low40Very low210 Ų210137.6 Ų137.682%0.82479%0.791SS**  trans-77.9143.4-175.7-78.2-102.1000114.5
320T33.7Very low38.8Very low140 Ų140131.1 Ų131.186%0.85979%0.787SS**  168.9159.3129.728.10000108.4
321Q34.9Very low38.3Very low169 Ų169127.9 Ų127.979%0.7979%0.788SS**  169.7121.8-54.6168170.7-10.100106.7
322A32.4Very low37.7Very low99 Ų99131.5 Ų131.582%0.81880%0.801SS**  trans62.4158.4168.600000117.1
323A33.9Very low37.2Very low86 Ų86132.8 Ų132.871%0.71181%0.805SS**  cis-137.1135-1.500000108.5
324S33.2Very low36.7Very low110 Ų110131.4 Ų131.477%0.76981%0.807SS**  72.4116.378.399.60000116.1
325S34.6Very low36.4Very low118 Ų118128.4 Ų128.483%0.82581%0.807SS**  trans-161.6124.1144.136.50000111.2
326D38Very low36.7Very low161 Ų161124.5 Ų124.586%0.86180%0.8SS**  trans-80.9-179.9167.2-45.7-85.6000110.3
327S43Very low36.7Very low115 Ų115124.8 Ų124.880%0.80479%0.794SS**  cis-158.2179.65.573.90000108
328A38Very low36.9Very low85 Ų85126.6 Ų126.670%0.70279%0.793SS**  cis-143.1-130.4-1.800000107.2
329Q37.4Very low37.3Very low188 Ų188129.7 Ų129.788%0.87979%0.791SS**  cis-162138.9-4.8-156.3174.8-7.900111
330G32.7Very low37.8Very low66 Ų66129.2 Ų129.268%0.6881%0.809SS**  trans75.5138.9169.500000115.9
331S41.5Very low38Very low111 Ų111128.7 Ų128.778%0.77681%0.807SS**  cis76.3129.341.9-66.60000113
332D39.7Very low38.2Very low143 Ų143126.6 Ų126.677%0.76581%0.808SS**  cis-149.2160.416.2-97.2-35.6000116.9
333V38.9Very low38.5Very low123 Ų123128.1 Ų128.175%0.74581%0.807SS**  trans13.1130.5144.6-1760000120.8
334S37Very low38.7Very low122 Ų122130.6 Ų130.685%0.85381%0.813SS**  -172.2164.9127.5-85.80000114.4
335L40.8Very low39.1Very low156 Ų156131.9 Ų131.982%0.81782%0.816SS**  trans-121.2159.4-169.1-88.1165.5000114
336T41.3Very low39.4Very low122 Ų122132.8 Ų132.875%0.74882%0.815SS**  trans62.8110147.946.20000122.5
337A40.4Very low39.5Very low90 Ų90130.8 Ų130.874%0.74481%0.812SS**  91.4139.1107.400000123.5
338C38.8Very low39.2Very low120 Ų120132 Ų13281%0.81181%0.812SS**  trans74.5115.1144.9-76.60000123
339K39.8Very low39.3Very low189 Ų189135.9 Ų135.982%0.82282%0.822SS**  trans59.3126.4132.7-90.5-169.6168.1-174.60120.5
340V43.6Very low39.5Very low201 Ų201131.2 Ų131.2100%1.21882%0.816SS**  -112.3081.4174.50000108.3

Retrieved 340 of 340 residues in 1542.5 ms (Link to these results)

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