I2GUK4_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession I2GUK4, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 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
1S95.8Very high98.5Very high97 Ų9739.5 Ų39.568%0.67821%0.212SC*.  0158.40-56.60000107.8V102S1-V102 VanDerWaalsContact CA-O 3.32Å; S1-V102 WeakPolarHBondContact CA-O 3.08Å; S1-V102 WeakPolarHBondContact CB-O 3.4Å
2H98.6Very high98.5Very high43 Ų4337.5 Ų37.520%0.19920%0.203CC..EExtended strand (participates in β ladder)trans-138.4159.8-179.5-67-76000110.6D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 2.68Å; H2-D28 IonicContact CG-OD2 2.64Å; H2-D28 IonicContact ND1-OD1 3.78Å; H2-D28 IonicContact ND1-OD2 3.9Å; H2-D28 PolarHBondContact ND1-OD2 3.47Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; H2-V102 HydrophobicContact CB-CG2 4.13Å; H2-V102 PolarHBondContact N-O 3.42Å; H2-V102 PolarHBondContact O-N 2.98Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.8Very high98.3Very high25 Ų2539.6 Ų39.618%0.17521%0.207CC..EExtended strand (participates in β ladder)trans-133.3149.3177.864.70000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.57Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.32Å; S3-D28 PolarHBondContact N-OD1 3.28Å; S3-D28 PolarHBondContact O-N 3.07Å; S3-D28 PolarHBondContact OG-OD1 3.11Å; S3-C100 WeakPolarHBondContact CA-O 3.2Å; S3-D101 WeakPolarHBondContact CB-OD1 3.35Å
4M98.9Very high98.1Very high1 Ų140.8 Ų40.81%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-123.8125165.2-174.2174.163.900108.3Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.32Å; M4-Y6 HydrophobicContact CG-CE2 4.47Å; M4-Y6 HydrophobicContact SD-CE2 4.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.45Å; M4-V27 HydrophobicContact CG-CG2 4.28Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.19Å; M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact SD-CB 4.48Å; M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å
5R98.8Very high97.8Very high44 Ų4444.1 Ų44.117%0.16627%0.265CS..EExtended strand (participates in β ladder)trans-131.6140.1-177.6-57.5-61.7-178.5837.4111.1F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.8Å; R5-F7 HydrophobicContact CG-CZ 4.42Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; R5-Y26 PolarHBondContact N-O 2.77Å; R5-Y26 PolarHBondContact O-N 3.31Å; R5-M97 PolarHBondContact NH1-SD 3.14Å; R5-Y98 WeakPolarHBondContact CA-O 3.27Å; R5-D101 IonicContact CZ-OD1 2.67Å; R5-D101 IonicContact NE-OD1 3.5Å; R5-D101 PolarHBondContact NE-OD1 3.15Å; R5-D101 VanDerWaalsContact NH2-CG 3.35Å; R5-D101 IonicContact NH2-OD1 3.04Å; R5-D101 PolarHBondContact NH2-OD1 3.19Å; R5-D101 IonicContact NH2-OD2 3.29Å; R5-D101 PolarHBondContact NH2-OD2 3.02Å; R5-D101 VanDerWaalsContact NH2-OD2 3.14Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.31Å; R5-Y112 PolarHBondContact NH2-OH 3.23Å
6Y98.9Very high97.7Very high9 Ų954.3 Ų54.34%0.03530%0.298CS..EExtended strand (participates in β ladder)trans-112.5135.6167.5-73.8-83000109.6M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.32Å; M4-Y6 HydrophobicContact CG-CE2 4.47Å; M4-Y6 HydrophobicContact SD-CE2 4.31Å; Y6-V24 WeakPolarHBondContact CA-O 2.95Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.4Å; Y6-V33 HydrophobicContact CE1-CG2 3.91Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.73Å; Y6-Y98 HydrophobicContact CD2-CE2 3.73Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.76Å
7F98.9Very high97.4Very high83 Ų8354.4 Ų54.436%0.36431%0.314SS..EExtended strand (participates in β ladder)trans-120.3121.8178.4-57.9-93.3000108.9R5 T23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.38Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.8Å; R5-F7 HydrophobicContact CG-CZ 4.42Å; F7-T23 VanDerWaalsContact O-CA 3.26Å; F7-T23 WeakPolarHBondContact O-CA 3.25Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.34Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.49Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; F7-R96 WeakPolarHBondContact CA-O 3.14Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.2Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.07Å
8Y98.8Very high97.3Very high10 Ų1056.2 Ų56.24%0.03932%0.319CS..EExtended strand (participates in β ladder)trans-111.1140179.2-64.43.8000108.8F21 I22 T23 N69 Y73 Q95 R96 Y98Y8-F21 HydrophobicContact CD1-CZ 4.38Å; Y8-F21 HydrophobicContact CD2-CE2 4.04Å; Y8-F21 AromaticContact CD2-CZ 3.74Å; Y8-F21 HydrophobicContact CD2-CZ 3.74Å; Y8-F21 HydrophobicContact CE2-CZ 4.17Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.41Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.39Å; Y8-T23 HydrophobicContact CE1-CG2 4.38Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.41Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.32Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.44Å; Y8-N69 PolarHBondContact OH-ND2 3.37Å; Y8-Y73 AromaticContact CD2-CE2 3.68Å; Y8-Y73 HydrophobicContact CD2-CE2 3.68Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 HydrophobicContact CE2-CE2 4.23Å; Y8-Q95 CarbonylContact O-C 3.52Å; Y8-Q95 WeakPolarHBondContact O-CA 3.14Å; Y8-R96 HydrophobicContact CD2-CB 4.48Å; Y8-R96 PolarHBondContact N-O 3.48Å; Y8-R96 PolarHBondContact O-N 2.63Å; Y8-Y98 HydrophobicContact CD1-CE1 4.32Å; Y8-Y98 AromaticContact CE1-CE1 3.64Å; Y8-Y98 HydrophobicContact CE1-CE1 3.64Å; Y8-Y98 AromaticContact CE2-CE1 3.92Å; Y8-Y98 HydrophobicContact CE2-CE1 3.92Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.9Å
9T98.9Very high97.3Very high50 Ų5054.3 Ų54.331%0.30731%0.309SS..EExtended strand (participates in β ladder)trans-135119.8172.1-54.80000108.8F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.38Å; T9-I22 PolarHBondContact N-O 2.68Å; T9-I22 PolarHBondContact O-N 3.46Å; T9-I93 HydrophobicContact CG2-CG2 3.91Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å
10A98.8Very high97.4Very high2 Ų255.3 Ų55.32%0.01731%0.308CS..EExtended strand (participates in β ladder)trans-113.5120.1172.100000109.4R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.55Å; A10-R20 WeakPolarHBondContact CA-O 3.46Å; A10-F21 HydrophobicContact CB-CD2 4.11Å; A10-Y73 HydrophobicContact CB-CD1 3.99Å; A10-Y73 HydrophobicContact CB-CG 4.06Å; A10-L77 HydrophobicContact CB-CD1 4.13Å; A10-I93 CarbonylContact O-C 3.59Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; A10-I94 PolarHBondContact N-O 3.19Å; A10-I94 PolarHBondContact O-N 3.39Å
11M98.6Very high97.5Very high71 Ų7152.8 Ų52.835%0.3529%0.294SS..EExtended strand (participates in β ladder)trans-121.7115.7-175.5-179.9173.464.700110.4P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.51Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.32Å; M11-R20 PolarHBondContact N-O 2.88Å; M11-R20 PolarHBondContact O-N 3.12Å; M11-H92 WeakPolarHBondContact CA-O 2.89Å; M11-I93 HydrophobicContact CB-CG1 4.29Å; M11-I93 HydrophobicContact CG-CD1 4.49Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.4Å
12S98.1Very high97.6Very high15 Ų1550.4 Ų50.411%0.10527%0.273CS..  trans-69.3152.6171.375.20000110.4S91 H92S12-S91 PolarHBondContact O-OG 3.39Å; S12-H92 PolarHBondContact N-O 3.41Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 3.34Å
13R96.8Very high97.6Very high65 Ų6548.3 Ų48.325%0.24526%0.263CS..  trans-148.970.118050.6173.6175.9-161.3-8110.7G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.19Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.46Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 3.22Å; R13-R16 WeakPolarHBondContact O-CA 3.42Å; R13-R16 PolarHBondContact O-N 2.85Å; R13-E18 PolarHBondContact NE-O 3.34Å; R13-E18 PolarHBondContact NH2-O 2.85Å; R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.41Å; R13-D38 IonicContact NH1-OD1 3.28Å; R13-D38 IonicContact NH1-OD2 2.9Å; R13-D38 PolarHBondContact NH1-OD2 3.24Å; R13-D38 IonicContact NH2-OD1 4Å; R13-D38 PolarHBondContact NH2-OD1 3.39Å; R13-D38 IonicContact NH2-OD2 3.44Å; R13-D38 PolarHBondContact NH2-OD2 2.63Å
14P94.8Very high97.6Very high56 Ų5648.6 Ų48.636%0.36426%0.264SS..THydrogen-bonded Turntrans-49.6133.4-176-2735.3000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 2.83Å; P14-E88 WeakPolarHBondContact CB-O 3.35Å; P14-E88 WeakPolarHBondContact CG-O 3.29Å; P14-G90 WeakPolarHBondContact CG-O 3.26Å
15G94.2Very high97.6Very high90 Ų9048.6 Ų48.693%0.92826%0.264SS*.THydrogen-bonded Turntrans75.70.1-176.600000115.8R13R13-G15 PolarHBondContact O-N 3.19Å
16R95.1Very high97.6Very high208 Ų20850.1 Ų50.179%0.78527%0.27SS*.SBendtrans-124.825.5178.8-58.6-174.5-178.3177.11.4113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.46Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 3.22Å; R13-R16 WeakPolarHBondContact O-CA 3.42Å; R13-R16 PolarHBondContact O-N 2.85Å; P14-R16 PolarHBondContact O-N 2.83Å
17G93.3Very high97.6Very high56 Ų5649.7 Ų49.758%0.57727%0.268SS*.SBendtrans95.9-167.8179.900000113.7
18E96.1Very high97.6Very high86 Ų8647.2 Ų47.240%0.40226%0.259SS..SBendtrans-69.4158.1-179.3-70.5-64.815700112.3R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.34Å; R13-E18 PolarHBondContact NH2-O 2.85Å; E18-R20 PolarHBondContact O-N 2.84Å; E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.32Å; E18-R74 IonicContact OE2-CZ 3.67Å; E18-R74 IonicContact OE2-NE 2.95Å; E18-R74 PolarHBondContact OE2-NE 2.82Å; E18-R74 IonicContact OE2-NH1 2.62Å; E18-R74 IonicContact OE2-NH2 3.79Å; E18-R78 IonicContact OE2-NH2 3.91Å
19P97.5Very high97.6Very high21 Ų2149.8 Ų49.814%0.13627%0.273CS..PPolyproline II helixtrans-53.1135.8174.8-26.134.8000112.3M11 R74 L77M11-P19 CarbonylContact O-C 3.51Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.32Å; P19-R74 HydrophobicContact CG-CB 4.48Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.75Å
20R98.4Very high97.6Very high74 Ų7448 Ų4828%0.27926%0.262SS..EExtended strand (participates in β ladder)trans-81.4132.1173.8-175.6-178.2-174.1177.5-1.8109A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.55Å; A10-R20 WeakPolarHBondContact CA-O 3.46Å; M11-R20 PolarHBondContact N-O 2.88Å; M11-R20 PolarHBondContact O-N 3.12Å; E18-R20 PolarHBondContact O-N 2.84Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; R20-D36 IonicContact CZ-OD1 2.76Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 3.47Å; R20-D36 PolarHBondContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.14Å; R20-D36 IonicContact NH2-OD1 3.83Å; R20-D36 PolarHBondContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 3Å; R20-S37 WeakPolarHBondContact CA-OG 3.31Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.39Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact CZ-OD2 3.81Å; R20-D38 IonicContact NE-OD2 2.76Å
21F98.8Very high97.6Very high3 Ų350.3 Ų50.31%0.01327%0.274CS..EExtended strand (participates in β ladder)trans-114.3126.3174.8-178.9-101.5000110.1Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.38Å; Y8-F21 HydrophobicContact CD2-CE2 4.04Å; Y8-F21 AromaticContact CD2-CZ 3.74Å; Y8-F21 HydrophobicContact CD2-CZ 3.74Å; Y8-F21 HydrophobicContact CE2-CZ 4.17Å; Y8-F21 HydrophobicContact CG-CE2 4.13Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; T9-F21 WeakPolarHBondContact O-CA 3.38Å; A10-F21 HydrophobicContact CB-CD2 4.11Å; F21-T23 HydrophobicContact CE1-CG2 3.74Å; F21-T23 HydrophobicContact CZ-CG2 4.29Å; F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 4Å; F21-F35 HydrophobicContact CD1-CE1 4Å; F21-F35 HydrophobicContact CE1-CD1 4.37Å; F21-S37 PolarHBondContact N-OG 3.28Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.37Å; F21-N69 HydrophobicContact CE1-CB 4.02Å; F21-N69 HydrophobicContact CE2-CB 4.35Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; F21-Y73 HydrophobicContact CD2-CD2 4.22Å; F21-Y73 HydrophobicContact CD2-CG 4.25Å; F21-Y73 AromaticContact CE2-CD2 3.6Å; F21-Y73 HydrophobicContact CE2-CD2 3.6Å; F21-Y73 HydrophobicContact CE2-CE2 4.03Å; F21-Y73 AromaticContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CZ-CD2 4.37Å
22I98.8Very high97.6Very high46 Ų4647 Ų4724%0.23626%0.258CS..EExtended strand (participates in β ladder)trans-124135.2175.2-57.6174.2000107.6Y8 T9 R20 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.41Å; T9-I22 PolarHBondContact N-O 2.68Å; T9-I22 PolarHBondContact O-N 3.46Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; I22-F35 WeakPolarHBondContact CA-O 3.14Å
23T98.8Very high97.6Very high0 Ų046.2 Ų46.20%025%0.253CS..EExtended strand (participates in β ladder)trans-130.2138.1166.1165.20000110.5F7 Y8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.26Å; F7-T23 WeakPolarHBondContact O-CA 3.25Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.39Å; Y8-T23 HydrophobicContact CE1-CG2 4.38Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.41Å; F21-T23 HydrophobicContact CE1-CG2 3.74Å; F21-T23 HydrophobicContact CZ-CG2 4.29Å; T23-R34 CarbonylContact O-C 3.45Å; T23-R34 WeakPolarHBondContact O-CA 3.5Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.32Å; T23-F35 HydrophobicContact CG2-CG 4.31Å; T23-F35 PolarHBondContact N-O 2.85Å; T23-F35 PolarHBondContact O-N 3.05Å; T23-K44 PolarHBondContact OG1-NZ 3.2Å
24V98.9Very high97.7Very high31 Ų3147.3 Ų47.319%0.18826%0.257CS..EExtended strand (participates in β ladder)trans-125.5147.3171-67.70000110Y6 F7 Y26 L31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 2.95Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.94Å; F7-V24 PolarHBondContact O-N 3.34Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 3.95Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.9Very high0 Ų044.8 Ų44.80%024%0.24CC..EExtended strand (participates in β ladder)trans-119.4136.9174.800000110.5R5 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.37Å; G25-F32 WeakPolarHBondContact O-CD1 3.37Å; G25-F32 PolarHBondContact O-N 2.96Å; G25-V33 PolarHBondContact N-O 3.18Å
26Y98.9Very high98.1Very high77 Ų7741.3 Ų41.330%0.30220%0.2SC..EExtended strand (participates in β ladder)trans-123143177.7-77.5-99.7000110.8M4 R5 F7 V24 T30 L31M4-Y26 WeakPolarHBondContact CA-O 3.45Å; R5-Y26 PolarHBondContact N-O 2.77Å; R5-Y26 PolarHBondContact O-N 3.31Å; F7-Y26 AromaticContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CD2 3.97Å; F7-Y26 HydrophobicContact CD2-CE2 4.49Å; F7-Y26 AromaticContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CD2 3.95Å; F7-Y26 HydrophobicContact CE2-CG 4.5Å; V24-Y26 HydrophobicContact CB-CE2 4.12Å; V24-Y26 HydrophobicContact CG2-CD2 4.32Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.45Å; Y26-L31 HydrophobicContact CD1-CB 4.19Å; Y26-L31 VanDerWaalsContact CD1-N 3.32Å; Y26-L31 HydrophobicContact CD2-CD1 4.18Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.44Å; Y26-L31 HydrophobicContact CE2-CB 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.62Å
27V98.9Very high98.3Very high0 Ų032.7 Ų32.70%017%0.172CC..EExtended strand (participates in β ladder)trans-110.4118.6155.9176.20000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.32Å; M4-V27 HydrophobicContact CG-CG2 4.28Å; V27-D29 PolarHBondContact O-N 2.92Å; V27-T30 PolarHBondContact N-O 2.97Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.4Å; V27-F32 HydrophobicContact CG2-CD1 4.09Å; V27-F32 HydrophobicContact CG2-CE1 4.12Å; V27-W50 HydrophobicContact CB-CH2 4.44Å; V27-W50 HydrophobicContact CB-CZ2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V27-Y170 HydrophobicContact CG2-CD2 4.07Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å
28D98.5Very high98.5Very high31 Ų3133.2 Ų33.217%0.16616%0.161CC..THydrogen-bonded Turntrans47.7-124.9-166-51.3-41.2000110.8H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.34Å; H2-D28 IonicContact CE1-OD2 2.68Å; H2-D28 IonicContact CG-OD2 2.64Å; H2-D28 IonicContact ND1-OD1 3.78Å; H2-D28 IonicContact ND1-OD2 3.9Å; H2-D28 PolarHBondContact ND1-OD2 3.47Å; S3-D28 PolarHBondContact N-OD1 3.28Å; S3-D28 PolarHBondContact O-N 3.07Å; S3-D28 PolarHBondContact OG-OD1 3.11Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 3.36Å
29D98.4Very high98.6Very high63 Ų6330.8 Ų30.834%0.33716%0.156SC..THydrogen-bonded Turntrans-91.913.9178.9-64.4-48.7000113.5V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.92Å; D29-Y208 HydrophobicContact CB-CE2 3.78Å; D29-P209 WeakPolarHBondContact OD2-CA 3.45Å; D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 WeakPolarHBondContact OD2-CB 3.33Å; D29-A210 PolarHBondContact OD2-N 2.93Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.78Å
30T98.6Very high98.5Very high13 Ų1337.4 Ų37.48%0.0820%0.196CC..EExtended strand (participates in β ladder)trans-108.9110.8-175.3-61.30000111.7Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.45Å; V27-T30 PolarHBondContact N-O 2.97Å; V27-T30 WeakPolarHBondContact O-CB 3.37Å; V27-T30 PolarHBondContact O-N 3.4Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 3.36Å; T30-F32 PolarHBondContact O-N 3.02Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.43Å; T30-Y208 PolarHBondContact OG1-OH 2.67Å; T30-R238 PolarHBondContact OG1-NE 2.87Å
31L98.6Very high98.5Very high51 Ų5137.4 Ų37.427%0.26721%0.207SC..EExtended strand (participates in β ladder)trans-63.8125.7172.3177.670.1000110V24 Y26 R47V24-L31 HydrophobicContact CB-CD1 3.67Å; V24-L31 HydrophobicContact CG1-CD1 3.95Å; Y26-L31 HydrophobicContact CD1-CB 4.19Å; Y26-L31 VanDerWaalsContact CD1-N 3.32Å; Y26-L31 HydrophobicContact CD2-CD1 4.18Å; Y26-L31 HydrophobicContact CE1-CB 3.63Å; Y26-L31 HydrophobicContact CE1-CD1 4.44Å; Y26-L31 HydrophobicContact CE2-CB 4.37Å; Y26-L31 HydrophobicContact CE2-CD1 3.62Å; L31-R47 HydrophobicContact CD2-CB 3.92Å; L31-R47 HydrophobicContact CD2-CG 3.89Å; L31-R47 HydrophobicContact CG-CB 3.77Å; L31-R47 HydrophobicContact CG-CG 4.1Å; L31-R47 CarbonylContact O-C 3.6Å
32F98.8Very high98.4Very high0 Ų038.9 Ų38.90%022%0.217CC..EExtended strand (participates in β ladder)trans-120.6-23.5-179.977-84.7000114.6M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.1Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.4Å; G25-F32 WeakPolarHBondContact O-CD1 3.37Å; G25-F32 PolarHBondContact O-N 2.96Å; V27-F32 HydrophobicContact CG2-CD1 4.09Å; V27-F32 HydrophobicContact CG2-CE1 4.12Å; T30-F32 PolarHBondContact O-N 3.02Å; F32-R47 PolarHBondContact O-N 2.65Å; F32-A48 HydrophobicContact CB-CB 4.04Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4Å; F32-W50 AromaticContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CH2 3.71Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.28Å; F32-Y170 HydrophobicContact CE2-CD2 4.38Å; F32-Y170 AromaticContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.43Å; F32-Y170 AromaticContact CZ-CE2 3.99Å; F32-Y170 HydrophobicContact CZ-CE2 3.99Å
33V98.8Very high98.4Very high0 Ų043.1 Ų43.10%023%0.23CC..EExtended strand (participates in β ladder)trans-143.8150.8177.1-74.10000112.7Y6 V24 G25 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.91Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; G25-V33 PolarHBondContact N-O 3.18Å; V33-K44 HydrophobicContact CB-CD 4.24Å; V33-K44 HydrophobicContact CB-CG 4.21Å; V33-K44 HydrophobicContact CG1-CG 4.32Å; V33-K44 VanDerWaalsContact CG2-CE 3.49Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.83Å
34R98.8Very high98.4Very high88 Ų8843.5 Ų43.533%0.33223%0.232SC..EExtended strand (participates in β ladder)trans-138.5148.1172.2177174.9170175.2-3.9111.1T23 V24 D36 K44 E45 R47T23-R34 CarbonylContact O-C 3.45Å; T23-R34 WeakPolarHBondContact O-CA 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.27Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 3.31Å; R34-D36 IonicContact NH2-OD2 3.87Å; R34-D36 PolarHBondContact NH2-OD2 2.99Å; R34-K44 CarbonylContact O-C 3.5Å; R34-K44 WeakPolarHBondContact O-CA 3.4Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 3.34Å; R34-R47 HydrophobicContact CB-CG 4.14Å
35F98.9Very high98.4Very high3 Ų345.4 Ų45.41%0.01324%0.239CC..EExtended strand (participates in β ladder)trans-134.6144.6161.8172.7-80000108.7F21 I22 T23 P42 R43 K44 S66 K67F21-F35 AromaticContact CD1-CD1 3.99Å; F21-F35 HydrophobicContact CD1-CD1 3.99Å; F21-F35 AromaticContact CD1-CE1 4Å; F21-F35 HydrophobicContact CD1-CE1 4Å; F21-F35 HydrophobicContact CE1-CD1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.14Å; T23-F35 HydrophobicContact CG2-CB 3.6Å; T23-F35 HydrophobicContact CG2-CD1 4.32Å; T23-F35 HydrophobicContact CG2-CG 4.31Å; T23-F35 PolarHBondContact N-O 2.85Å; T23-F35 PolarHBondContact O-N 3.05Å; F35-P42 HydrophobicContact CE1-CB 4.48Å; F35-P42 HydrophobicContact CE2-CB 3.73Å; F35-P42 HydrophobicContact CZ-CB 3.63Å; F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.05Å; F35-K44 HydrophobicContact CB-CD 3.99Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; F35-K67 HydrophobicContact CE2-CG 4.12Å; F35-K67 HydrophobicContact CZ-CG 4.07Å
36D98.8Very high98.4Very high16 Ų1647.5 Ų47.59%0.08625%0.253CS..EExtended strand (participates in β ladder)trans-140.5118.9178.6-164.6-26000109.2R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.76Å; R20-D36 IonicContact CZ-OD2 3.62Å; R20-D36 IonicContact NE-OD1 3.47Å; R20-D36 PolarHBondContact NE-OD1 3.11Å; R20-D36 IonicContact NE-OD2 3.14Å; R20-D36 IonicContact NH2-OD1 3.83Å; R20-D36 PolarHBondContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 3.51Å; R20-D36 PolarHBondContact NH2-OD2 3Å; R34-D36 IonicContact CZ-OD2 3.31Å; R34-D36 IonicContact NH2-OD2 3.87Å; R34-D36 PolarHBondContact NH2-OD2 2.99Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3.01Å; D36-A39 WeakPolarHBondContact O-CB 3.17Å; D36-A39 PolarHBondContact O-N 3.35Å
37S98.6Very high98.4Very high27 Ų2749 Ų4919%0.18926%0.258CS..THydrogen-bonded Turntrans-65.6-20.5-178.268.60000113.4R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.31Å; F21-S37 PolarHBondContact N-OG 3.28Å; F21-S37 PolarHBondContact O-N 2.86Å; F21-S37 PolarHBondContact O-OG 3.37Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.33Å
38D98.1Very high98.3Very high67 Ų6749.2 Ų49.236%0.35826%0.26SS..THydrogen-bonded Turntrans-87.2-3.5179.4-78.56.9000113R13 R20 D36R13-D38 IonicContact CZ-OD1 2.73Å; R13-D38 IonicContact CZ-OD2 3.41Å; R13-D38 IonicContact NH1-OD1 3.28Å; R13-D38 IonicContact NH1-OD2 2.9Å; R13-D38 PolarHBondContact NH1-OD2 3.24Å; R13-D38 IonicContact NH2-OD1 4Å; R13-D38 PolarHBondContact NH2-OD1 3.39Å; R13-D38 IonicContact NH2-OD2 3.44Å; R13-D38 PolarHBondContact NH2-OD2 2.63Å; R20-D38 VanDerWaalsContact CD-OD2 3.22Å; R20-D38 WeakPolarHBondContact CD-OD2 3.39Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact CZ-OD2 3.81Å; R20-D38 IonicContact NE-OD2 2.76Å; D36-D38 PolarHBondContact O-N 3.32Å; D36-D38 PolarHBondContact OD1-N 3.01Å
39A97.6Very high98.3Very high36 Ų3652.7 Ų52.730%0.29828%0.284SS..SBendtrans-63.3149.5173.600000110.9D36 S37 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.17Å; D36-A39 PolarHBondContact O-N 3.35Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 3.03Å; A39-S41 VanDerWaalsContact O-N 3.17Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å
40T96.9Very high98.3Very high159 Ų15950.5 Ų50.598%0.97527%0.271SS*.SBendtrans-57.3-33.4178.4-500000112.6
41S97.2Very high98.3Very high74 Ų7449.9 Ų49.952%0.51727%0.267SS..SBendtrans-135.585174.4-173.50000108.8A39 R43A39-S41 PolarHBondContact O-N 3.03Å; A39-S41 VanDerWaalsContact O-N 3.17Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.9Very high98.2Very high34 Ų3453.4 Ų53.422%0.22128%0.282CS..  trans-61.5115.7-173.7-25.135.8000112F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.48Å; F35-P42 HydrophobicContact CE2-CB 3.73Å; F35-P42 HydrophobicContact CZ-CB 3.63Å; S37-P42 WeakPolarHBondContact O-CG 3.33Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.39Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å
43R98.4Very high98.1Very high135 Ų13559.1 Ų59.151%0.50931%0.309SS..  trans-140.3157.8177.4-67.1-171.6176.1-137.6-0.9110.3F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.45Å; F35-R43 WeakPolarHBondContact CD2-O 3.05Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 PolarHBondContact O-N 3.43Å; R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.21Å
44K98.6Very high98.1Very high8 Ų859.8 Ų59.84%0.03531%0.312CS..  trans-74.1120.9167.1-163.275.8156.6-174.80106.8T23 V33 R34 F35 W59 E62 T63T23-K44 PolarHBondContact OG1-NZ 3.2Å; V33-K44 HydrophobicContact CB-CD 4.24Å; V33-K44 HydrophobicContact CB-CG 4.21Å; V33-K44 HydrophobicContact CG1-CG 4.32Å; V33-K44 VanDerWaalsContact CG2-CE 3.49Å; R34-K44 CarbonylContact O-C 3.5Å; R34-K44 WeakPolarHBondContact O-CA 3.4Å; F35-K44 HydrophobicContact CB-CD 3.99Å; K44-W59 HydrophobicContact CB-CE3 4.32Å; K44-W59 HydrophobicContact CG-CE3 4.44Å; K44-W59 HydrophobicContact CG-CZ3 4.27Å; K44-W59 VanDerWaalsContact O-CE3 3.31Å; K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CG-CB 3.84Å; K44-T63 PolarHBondContact N-OG1 3.17Å
45E98.6Very high98Very high71 Ų7157 Ų5733%0.33231%0.31SS..EExtended strand (participates in β ladder)trans-113.9141.9-173.6-63.1178.217200110.7V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.45Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 3.34Å; R43-E45 PolarHBondContact O-N 3.43Å; E45-R47 VanDerWaalsContact CB-NH1 3.33Å; E45-R47 IonicContact OE2-CZ 3.86Å; E45-R47 VanDerWaalsContact OE2-CZ 3.29Å; E45-R47 IonicContact OE2-NH1 3.36Å; E45-R47 PolarHBondContact OE2-NH1 2.84Å; E45-R47 IonicContact OE2-NH2 2.99Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
46P98.6Very high98Very high45 Ų4560.8 Ų60.829%0.29234%0.336SS..EExtended strand (participates in β ladder)trans-67.4148173.629.5-35.1000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.72Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.12Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å
47R98.4Very high97.9Very high107 Ų10766.9 Ų66.940%0.40436%0.363SS..  trans-134.50.5173.9-67.1-63.2-176.5-96.41.9113.6L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 3.92Å; L31-R47 HydrophobicContact CD2-CG 3.89Å; L31-R47 HydrophobicContact CG-CB 3.77Å; L31-R47 HydrophobicContact CG-CG 4.1Å; L31-R47 CarbonylContact O-C 3.6Å; F32-R47 PolarHBondContact O-N 2.65Å; R34-R47 HydrophobicContact CB-CG 4.14Å; E45-R47 VanDerWaalsContact CB-NH1 3.33Å; E45-R47 IonicContact OE2-CZ 3.86Å; E45-R47 VanDerWaalsContact OE2-CZ 3.29Å; E45-R47 IonicContact OE2-NH1 3.36Å; E45-R47 PolarHBondContact OE2-NH1 2.84Å; E45-R47 IonicContact OE2-NH2 2.99Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
48A97.8Very high97.9Very high5 Ų566.5 Ų66.54%0.04136%0.358CS..SBendtrans-136.2144.9172.100000110.4F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.04Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 3.97Å; A48-W50 PolarHBondContact O-N 2.78Å; A48-I51 VanDerWaalsContact O-CG2 3.24Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.01Å
49P97.8Very high97.9Very high105 Ų10565.3 Ų65.368%0.68235%0.348SS*.G310 helixtrans-59.4-37.5-176.4-26.434.9000113.9I51 E52P49-I51 PolarHBondContact O-N 2.81Å; P49-E52 WeakPolarHBondContact O-CB 3.23Å; P49-E52 PolarHBondContact O-N 2.85Å; P49-E52 VanDerWaalsContact O-N 3.11Å
50W97.9Very high98Very high17 Ų1768.1 Ų68.16%0.06436%0.358CS..G310 helixtrans-70.7-13.9-174.752.5-105.9000114.6V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.44Å; V27-W50 HydrophobicContact CB-CZ2 4.48Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4Å; F32-W50 AromaticContact CD2-CH2 3.71Å; F32-W50 HydrophobicContact CD2-CH2 3.71Å; F32-W50 AromaticContact CD2-CZ3 3.98Å; F32-W50 HydrophobicContact CD2-CZ3 3.98Å; F32-W50 AromaticContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CH2 3.38Å; F32-W50 HydrophobicContact CG-CZ2 4.06Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 3.97Å; A48-W50 PolarHBondContact O-N 2.78Å; W50-Q53 WeakPolarHBondContact O-CG 3.37Å; W50-Q53 PolarHBondContact O-NE2 3.02Å; W50-Y170 HydrophobicContact CE3-CD1 4.41Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.22Å; W50-Y170 AromaticContact CZ3-CG 3.62Å; W50-Y170 HydrophobicContact CZ3-CG 3.62Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å
51I98.4Very high98.1Very high0 Ų067.2 Ų67.20%034%0.337CS..G310 helixtrans-90.1-18.6173-160.273.7000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 3.99Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.24Å; F32-I51 WeakPolarHBondContact O-CG2 3.28Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; P46-I51 HydrophobicContact CB-CG2 3.72Å; A48-I51 VanDerWaalsContact O-CG2 3.24Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 3.01Å; P49-I51 PolarHBondContact O-N 2.81Å; I51-Q53 PolarHBondContact O-N 2.84Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; I51-E54 HydrophobicContact CD1-CG 3.61Å; I51-E54 HydrophobicContact CG1-CG 3.97Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 2.79Å; I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.18Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 3.85Å; I51-W59 HydrophobicContact CG2-CZ2 4.23Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; I51-Y170 HydrophobicContact CD1-CD1 3.8Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å
52E97.6Very high98.1Very high124 Ų12464.8 Ų64.858%0.57932%0.318SS*.THydrogen-bonded Turntrans-64-23.7-176.4-65.4179.7-174.800113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.12Å; P49-E52 WeakPolarHBondContact O-CB 3.23Å; P49-E52 PolarHBondContact O-N 2.85Å; P49-E52 VanDerWaalsContact O-N 3.11Å; E52-E54 PolarHBondContact O-N 3.03Å
53Q96.8Very high98.2Very high120 Ų12063.7 Ų63.756%0.56131%0.311SS*.THydrogen-bonded Turntrans-72.4-10.117565.2178.4-11.100114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.37Å; W50-Q53 PolarHBondContact O-NE2 3.02Å; I51-Q53 PolarHBondContact O-N 2.84Å; I51-Q53 VanDerWaalsContact O-N 3.16Å; Q53-N173 PolarHBondContact NE2-ND2 3.03Å; Q53-N173 PolarHBondContact NE2-OD1 2.95Å
54E97.9Very high98.2Very high15 Ų1562.6 Ų62.67%0.0731%0.311CS..SBendtrans-62.3136.9173.3-68.3-60.5148.700110.7I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.61Å; I51-E54 HydrophobicContact CG1-CG 3.97Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.34Å; I51-E54 WeakPolarHBondContact O-CG 3.46Å; I51-E54 PolarHBondContact O-N 2.79Å; E52-E54 PolarHBondContact O-N 3.03Å; E54-Y58 HydrophobicContact CB-CD1 3.52Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.88Å; E54-Y58 HydrophobicContact CG-CD2 4.43Å; E54-Y58 HydrophobicContact CG-CE1 4.08Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; E54-W59 HydrophobicContact CB-CZ2 4.34Å; E54-W59 PolarHBondContact O-NE1 3.34Å; E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.54Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH2 3.8Å; E54-R169 PolarHBondContact OE1-NH2 3.34Å; E54-R169 IonicContact OE2-CZ 3.53Å; E54-R169 VanDerWaalsContact OE2-CZ 3.26Å; E54-R169 IonicContact OE2-NE 3.42Å; E54-R169 IonicContact OE2-NH1 3.51Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.88Å
55G97.6Very high98.2Very high28 Ų2865.4 Ų65.429%0.28933%0.326SS..  trans-68.2166.6-177.200000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 3.05Å; G55-Y58 WeakPolarHBondContact O-CB 3.42Å; G55-Y58 PolarHBondContact O-N 3.17Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 3.21Å
56P97.9Very high98.2Very high84 Ų8462.1 Ų62.155%0.54531%0.31SS..Hα-helixtrans-57.4-32.7-18023.9-32.9000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.45Å; P56-W59 PolarHBondContact O-N 2.85Å; P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 2.87Å
57E98.2Very high98.1Very high143 Ų14364.2 Ų64.267%0.66832%0.315SS*.Hα-helixtrans-62.5-35.7178.8-59.779.1-173.300112.3G55 R61G55-E57 PolarHBondContact O-N 3.05Å; E57-R61 WeakPolarHBondContact O-CB 3.48Å; E57-R61 PolarHBondContact O-N 2.96Å; E57-R61 VanDerWaalsContact O-N 3.07Å
58Y98.3Very high98.1Very high20 Ų2062.5 Ų62.58%0.07832%0.317CS..Hα-helixtrans-64.1-52.6174.2172.2-93.9000109.9I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.28Å; I51-Y58 HydrophobicContact CG1-CE1 4.18Å; E54-Y58 HydrophobicContact CB-CD1 3.52Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.79Å; E54-Y58 HydrophobicContact CG-CD1 3.88Å; E54-Y58 HydrophobicContact CG-CD2 4.43Å; E54-Y58 HydrophobicContact CG-CE1 4.08Å; E54-Y58 HydrophobicContact CG-CG 4.07Å; G55-Y58 WeakPolarHBondContact O-CB 3.42Å; G55-Y58 PolarHBondContact O-N 3.17Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.45Å; Y58-D60 PolarHBondContact O-N 3.28Å; Y58-R61 PolarHBondContact O-N 3.09Å; Y58-E62 HydrophobicContact CD1-CG 4.3Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.35Å; Y58-E62 WeakPolarHBondContact O-CG 3.5Å; Y58-E62 PolarHBondContact O-N 3.22Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.78Å; Y58-Y170 VanDerWaalsContact OH-OH 3.07Å
59W98.6Very high98.2Very high41 Ų4163.6 Ų63.616%0.15532%0.322CS..Hα-helixtrans-63.4-39.8-177-64.7113.4000113.2V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 3.99Å; V33-W59 HydrophobicContact CG1-CZ3 3.83Å; K44-W59 HydrophobicContact CB-CE3 4.32Å; K44-W59 HydrophobicContact CG-CE3 4.44Å; K44-W59 HydrophobicContact CG-CZ3 4.27Å; K44-W59 VanDerWaalsContact O-CE3 3.31Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.97Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.41Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.08Å; I51-W59 HydrophobicContact CG2-CH2 3.85Å; I51-W59 HydrophobicContact CG2-CZ2 4.23Å; I51-W59 WeakPolarHBondContact O-CZ2 3.38Å; E54-W59 HydrophobicContact CB-CZ2 4.34Å; E54-W59 PolarHBondContact O-NE1 3.34Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 3.21Å; P56-W59 PolarHBondContact O-N 2.85Å; W59-T63 WeakPolarHBondContact O-CB 3.34Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 3.29Å
60D98.6Very high98.2Very high95 Ų9559.2 Ų59.251%0.50829%0.293SS..Hα-helixtrans-66.8-43.7176.8-75.8-19.4000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.48Å; P56-D60 PolarHBondContact O-N 2.87Å; Y58-D60 PolarHBondContact O-N 3.28Å; D60-T63 PolarHBondContact O-N 3.06Å; D60-Q64 WeakPolarHBondContact O-CB 3.25Å; D60-Q64 PolarHBondContact O-N 2.88Å
61R98.3Very high98.2Very high141 Ų14162.5 Ų62.553%0.53231%0.309SS..Hα-helixtrans-62.7-51.3176.5-172.6-175.172-169.20.7111.8E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.48Å; E57-R61 PolarHBondContact O-N 2.96Å; E57-R61 VanDerWaalsContact O-N 3.07Å; Y58-R61 PolarHBondContact O-N 3.09Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.47Å; R61-Q64 PolarHBondContact O-N 3.03Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.41Å; R61-I65 PolarHBondContact O-N 3.37Å
62E98.5Very high98.2Very high23 Ų2365.1 Ų65.111%0.10733%0.325CS..Hα-helixtrans-65.9-33-178.9-63.6-48.6128.900112.2K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.97Å; K44-E62 HydrophobicContact CG-CB 3.84Å; Y58-E62 HydrophobicContact CD1-CG 4.3Å; Y58-E62 HydrophobicContact CD2-CG 4.09Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.75Å; Y58-E62 HydrophobicContact CG-CG 4.35Å; Y58-E62 WeakPolarHBondContact O-CG 3.5Å; Y58-E62 PolarHBondContact O-N 3.22Å; E62-S66 WeakPolarHBondContact O-CB 3.45Å; E62-S66 PolarHBondContact O-N 2.97Å; E62-S66 PolarHBondContact O-OG 3.12Å
63T98.8Very high98.2Very high11 Ų1159.4 Ų59.47%0.06730%0.298CS..Hα-helixtrans-64.1-46.2171.3-67.20000111R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.21Å; K44-T63 PolarHBondContact N-OG1 3.17Å; W59-T63 WeakPolarHBondContact O-CB 3.34Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 3.29Å; D60-T63 PolarHBondContact O-N 3.06Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.47Å; T63-S66 PolarHBondContact O-N 3.17Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.14Å; T63-K67 PolarHBondContact O-N 3.46Å
64Q98.6Very high98.3Very high112 Ų11256 Ų5652%0.52328%0.28SS..Hα-helixtrans-65.1-41.5180-172.558.327.500111.5D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.25Å; D60-Q64 PolarHBondContact O-N 2.88Å; R61-Q64 PolarHBondContact O-N 3.03Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; Q64-S66 VanDerWaalsContact C-N 3.33Å; Q64-S66 PolarHBondContact O-N 3.11Å; Q64-K67 PolarHBondContact O-N 2.87Å; Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.36Å; Q64-T68 VanDerWaalsContact O-OG1 3.08Å
65I98.2Very high98.3Very high67 Ų6761 Ų6134%0.34430%0.303SS..Hα-helixtrans-57.1-47.7172.8-69.2166.7000110.3R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.04Å; R61-I65 WeakPolarHBondContact O-CG1 3.41Å; R61-I65 PolarHBondContact O-N 3.37Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 2.62Å; I65-T68 PolarHBondContact O-N 2.89Å; I65-N69 WeakPolarHBondContact O-CB 3.2Å; I65-N69 PolarHBondContact O-N 3.44Å
66S98.6Very high98.3Very high1 Ų162.7 Ų62.71%0.00731%0.306CS..Hα-helixtrans-64.1-36.4-179.8-57.10000112.7F35 E62 T63 Q64 T70F35-S66 VanDerWaalsContact CG-CB 3.46Å; E62-S66 WeakPolarHBondContact O-CB 3.45Å; E62-S66 PolarHBondContact O-N 2.97Å; E62-S66 PolarHBondContact O-OG 3.12Å; T63-S66 PolarHBondContact O-N 3.17Å; Q64-S66 VanDerWaalsContact C-N 3.33Å; Q64-S66 PolarHBondContact O-N 3.11Å; S66-T70 PolarHBondContact O-N 2.92Å; S66-T70 PolarHBondContact O-OG1 2.91Å
67K98.4Very high98.3Very high90 Ų9059 Ų5939%0.39128%0.282SS..Hα-helixtrans-68.1-42174.3-74.9178.4177.8177.80112.4F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.12Å; F35-K67 HydrophobicContact CZ-CG 4.07Å; P42-K67 VanDerWaalsContact O-CE 3.24Å; P42-K67 WeakPolarHBondContact O-CE 3.41Å; T63-K67 HydrophobicContact CG2-CD 4.18Å; T63-K67 WeakPolarHBondContact O-CG 3.14Å; T63-K67 PolarHBondContact O-N 3.46Å; Q64-K67 PolarHBondContact O-N 2.87Å; I65-K67 VanDerWaalsContact C-N 3.33Å; I65-K67 PolarHBondContact O-N 2.62Å; K67-T70 WeakPolarHBondContact O-CB 3.37Å; K67-T70 PolarHBondContact O-N 2.95Å; K67-Q71 PolarHBondContact O-N 3.37Å
68T98.5Very high98.3Very high71 Ų7158.6 Ų58.644%0.43627%0.274SS..Hα-helixtrans-60.8-48.3173.7-61.10000110.3Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.3Å; Q64-T68 PolarHBondContact O-OG1 3.36Å; Q64-T68 VanDerWaalsContact O-OG1 3.08Å; I65-T68 PolarHBondContact O-N 2.89Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.81Å; T68-Q71 WeakPolarHBondContact O-CB 3.46Å; T68-Q71 PolarHBondContact O-N 3.41Å; T68-T72 PolarHBondContact O-N 2.87Å; T68-T72 PolarHBondContact O-OG1 2.64Å
69N98.3Very high98.3Very high27 Ų2759 Ų5914%0.14428%0.279CS..Hα-helixtrans-58.8-38.7176.9-72.4-19.3000111.9Y8 F21 I65 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.32Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.44Å; Y8-N69 PolarHBondContact OH-ND2 3.37Å; F21-N69 HydrophobicContact CE1-CB 4.02Å; F21-N69 HydrophobicContact CE2-CB 4.35Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; I65-N69 WeakPolarHBondContact O-CB 3.2Å; I65-N69 PolarHBondContact O-N 3.44Å; N69-Q71 PolarHBondContact O-N 3.09Å; N69-T72 PolarHBondContact O-N 3.01Å; N69-T72 VanDerWaalsContact O-N 3.15Å; N69-Y73 HydrophobicContact CB-CD2 4.27Å; N69-Y73 HydrophobicContact CB-CE2 4.39Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.42Å; N69-Y73 PolarHBondContact O-N 3.41Å
70T98.3Very high98.2Very high13 Ų1357.4 Ų57.48%0.0827%0.274CS..Hα-helixtrans-54.7-38.4174.7-58.20000112.2F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.94Å; F21-T70 VanDerWaalsContact CD1-OG1 3.3Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; S66-T70 PolarHBondContact O-N 2.92Å; S66-T70 PolarHBondContact O-OG1 2.91Å; K67-T70 WeakPolarHBondContact O-CB 3.37Å; K67-T70 PolarHBondContact O-N 2.95Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.81Å; T70-R74 WeakPolarHBondContact O-CB 3.24Å; T70-R74 PolarHBondContact O-N 3.46Å
71Q98.1Very high98.2Very high87 Ų8754.3 Ų54.341%0.40726%0.257SS..Hα-helixtrans-75.4-45175.9-58.6-52-47.600111.9K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.37Å; T68-Q71 WeakPolarHBondContact O-CB 3.46Å; T68-Q71 PolarHBondContact O-N 3.41Å; N69-Q71 PolarHBondContact O-N 3.09Å; Q71-Y73 PolarHBondContact O-N 2.73Å; Q71-R74 WeakPolarHBondContact O-CB 3.15Å; Q71-R74 PolarHBondContact O-N 3.28Å; Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.09Å
72T98.1Very high98.2Very high55 Ų5555.7 Ų55.734%0.33726%0.263SS..Hα-helixtrans-57-47178.2-57.10000111.8T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.87Å; T68-T72 PolarHBondContact O-OG1 2.64Å; N69-T72 PolarHBondContact O-N 3.01Å; N69-T72 VanDerWaalsContact O-N 3.15Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 3.01Å; T72-E75 PolarHBondContact O-N 2.84Å; T72-N76 PolarHBondContact O-N 3.01Å; T72-N76 PolarHBondContact O-OD1 3.08Å
73Y97.9Very high98.2Very high4 Ų456.8 Ų56.82%0.01627%0.266CS..Hα-helixtrans-70.9-27.6-179.2-81.3-89.9000113.3Y8 A10 F21 N69 Q71 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.68Å; Y8-Y73 HydrophobicContact CD2-CE2 3.68Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 HydrophobicContact CE2-CE2 4.23Å; A10-Y73 HydrophobicContact CB-CD1 3.99Å; A10-Y73 HydrophobicContact CB-CG 4.06Å; F21-Y73 HydrophobicContact CD2-CD2 4.22Å; F21-Y73 HydrophobicContact CD2-CG 4.25Å; F21-Y73 AromaticContact CE2-CD2 3.6Å; F21-Y73 HydrophobicContact CE2-CD2 3.6Å; F21-Y73 HydrophobicContact CE2-CE2 4.03Å; F21-Y73 AromaticContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CE2-CG 3.99Å; F21-Y73 HydrophobicContact CZ-CD2 4.37Å; N69-Y73 HydrophobicContact CB-CD2 4.27Å; N69-Y73 HydrophobicContact CB-CE2 4.39Å; N69-Y73 VanDerWaalsContact O-CD2 3.27Å; N69-Y73 WeakPolarHBondContact O-CD2 3.42Å; N69-Y73 PolarHBondContact O-N 3.41Å; Q71-Y73 PolarHBondContact O-N 2.73Å; Y73-N76 PolarHBondContact O-N 3.3Å; Y73-L77 WeakPolarHBondContact O-CG 3.46Å; Y73-L77 PolarHBondContact O-N 3.14Å; Y73-I94 HydrophobicContact CD1-CB 4.17Å; Y73-I94 HydrophobicContact CD1-CG2 3.63Å; Y73-I94 HydrophobicContact CE1-CG2 3.56Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 VanDerWaalsContact OH-CB 3.26Å; Y73-R96 WeakPolarHBondContact OH-CB 3.15Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å
74R97.9Very high98.1Very high48 Ų4859.4 Ų59.418%0.18128%0.275CS..Hα-helixtrans-63.3-43.4170177-171.6-61.9178.3-9.7111.2E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.32Å; E18-R74 IonicContact OE2-CZ 3.67Å; E18-R74 IonicContact OE2-NE 2.95Å; E18-R74 PolarHBondContact OE2-NE 2.82Å; E18-R74 IonicContact OE2-NH1 2.62Å; E18-R74 IonicContact OE2-NH2 3.79Å; P19-R74 HydrophobicContact CG-CB 4.48Å; P19-R74 HydrophobicContact CG-CG 4.18Å; T70-R74 WeakPolarHBondContact O-CB 3.24Å; T70-R74 PolarHBondContact O-N 3.46Å; Q71-R74 WeakPolarHBondContact O-CB 3.15Å; Q71-R74 PolarHBondContact O-N 3.28Å; T72-R74 VanDerWaalsContact C-N 3.32Å; T72-R74 PolarHBondContact O-N 3.01Å; R74-R78 PolarHBondContact O-N 3.38Å
75E98.1Very high98.1Very high119 Ų11961.2 Ų61.256%0.55629%0.289SS*.Hα-helixtrans-68.9-37.2175.3-68-179.5178.300112.3Q71 T72 R78 T79Q71-E75 PolarHBondContact O-N 2.85Å; Q71-E75 VanDerWaalsContact O-N 3.09Å; T72-E75 PolarHBondContact O-N 2.84Å; E75-R78 PolarHBondContact O-N 2.88Å; E75-T79 WeakPolarHBondContact O-CB 3.42Å; E75-T79 PolarHBondContact O-N 3.4Å; E75-T79 PolarHBondContact O-OG1 3.19Å
76N98.2Very high98Very high64 Ų6461 Ų6134%0.34229%0.286SS..Hα-helixtrans-62.6-42.7175.4-68.2-11.6000111.2T72 Y73 R78 T79 A80 I94T72-N76 PolarHBondContact O-N 3.01Å; T72-N76 PolarHBondContact O-OD1 3.08Å; Y73-N76 PolarHBondContact O-N 3.3Å; N76-R78 PolarHBondContact O-N 3.15Å; N76-T79 CarbonylContact O-C 3.59Å; N76-T79 PolarHBondContact O-N 2.95Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-A80 WeakPolarHBondContact O-CB 3.4Å; N76-A80 PolarHBondContact O-N 3.23Å; N76-I94 HydrophobicContact CB-CD1 3.66Å
77L98.4Very high97.9Very high6 Ų664.9 Ų64.93%0.03131%0.313CS..Hα-helixtrans-58.2-45.8174.4-78.6163.9000111.7A10 P19 Y73 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.75Å; Y73-L77 WeakPolarHBondContact O-CG 3.46Å; Y73-L77 PolarHBondContact O-N 3.14Å; L77-T79 VanDerWaalsContact C-N 3.26Å; L77-T79 PolarHBondContact O-N 3.31Å; L77-A80 PolarHBondContact O-N 3.4Å; L77-L81 WeakPolarHBondContact O-CG 3.43Å; L77-L81 PolarHBondContact O-N 3.46Å; L77-L81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.5Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.9Å; L77-I94 HydrophobicContact CG-CG1 4.23Å; L77-Y117 HydrophobicContact CD2-CE2 4.37Å
78R97.7Very high97.7Very high135 Ų13568.4 Ų68.451%0.50933%0.331SS..Hα-helixtrans-63.2-34175.7-67.2174.6-176.1167.61.4112.3E18 R74 E75 N76E18-R78 IonicContact OE2-NH2 3.91Å; R74-R78 PolarHBondContact O-N 3.38Å; E75-R78 PolarHBondContact O-N 2.88Å; N76-R78 PolarHBondContact O-N 3.15Å
79T98Very high97.5Very high29 Ų2968.9 Ų68.918%0.17834%0.342CS..Hα-helixtrans-73.1-42.3177.8-630000111.8E75 N76 L77 L81 R82 Y83E75-T79 WeakPolarHBondContact O-CB 3.42Å; E75-T79 PolarHBondContact O-N 3.4Å; E75-T79 PolarHBondContact O-OG1 3.19Å; N76-T79 CarbonylContact O-C 3.59Å; N76-T79 PolarHBondContact O-N 2.95Å; N76-T79 VanDerWaalsContact O-N 3.09Å; L77-T79 VanDerWaalsContact C-N 3.26Å; L77-T79 PolarHBondContact O-N 3.31Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.04Å; T79-R82 WeakPolarHBondContact O-CB 3.37Å; T79-R82 PolarHBondContact O-N 2.84Å; T79-R82 VanDerWaalsContact O-N 3.11Å; T79-R82 PolarHBondContact OG1-NH2 2.76Å; T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.29Å; T79-Y83 HydrophobicContact CG2-CE1 3.66Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.4Å; T79-Y83 PolarHBondContact O-N 3.21Å
80A97.8Very high97.3Very high7 Ų768.9 Ų68.96%0.05835%0.348CS..Hα-helixtrans-59.1-44.6176.100000111.4N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.4Å; N76-A80 PolarHBondContact O-N 3.23Å; L77-A80 PolarHBondContact O-N 3.4Å; A80-R82 PolarHBondContact O-N 2.84Å; A80-Y83 PolarHBondContact O-N 2.75Å; A80-Y84 WeakPolarHBondContact O-CD2 3.22Å; A80-Y84 PolarHBondContact O-N 2.82Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.04Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.49Å
81L97.8Very high97.3Very high30 Ų3071.9 Ų71.916%0.15737%0.37CS..Hα-helixtrans-51-43.1173.9-73176.5000112.4L77 T79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.43Å; L77-L81 PolarHBondContact O-N 3.46Å; L77-L81 VanDerWaalsContact O-N 3.12Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.04Å; L81-N85 WeakPolarHBondContact O-CA 3.39Å; L81-N85 PolarHBondContact O-N 2.93Å; L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.29Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.38Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.47Å
82R97.7Very high97.3Very high170 Ų17068.5 Ų68.564%0.64235%0.354SS*.Hα-helixtrans-70.3-42.1178.5-66.7-177.6-66-155.9-1.9112.3T79 A80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.37Å; T79-R82 PolarHBondContact O-N 2.84Å; T79-R82 VanDerWaalsContact O-N 3.11Å; T79-R82 PolarHBondContact OG1-NH2 2.76Å; A80-R82 PolarHBondContact O-N 2.84Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.18Å; R82-N85 PolarHBondContact O-N 3.28Å
83Y97.9Very high97.3Very high47 Ų4768.5 Ų68.518%0.18435%0.351CS..Hα-helixtrans-64.7-35.5-179.8-68.5-6.2000112.3T79 A80 Y122 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.22Å; T79-Y83 HydrophobicContact CG2-CD2 4.29Å; T79-Y83 HydrophobicContact CG2-CE1 3.66Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.4Å; T79-Y83 PolarHBondContact O-N 3.21Å; A80-Y83 PolarHBondContact O-N 2.75Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.26Å; Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-I141 HydrophobicContact CD1-CD1 4.14Å; Y83-I141 HydrophobicContact CE1-CD1 4.3Å; Y83-I141 HydrophobicContact CE1-CG2 3.97Å; Y83-I141 HydrophobicContact CE2-CB 4.12Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.31Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; Y83-K145 PolarHBondContact OH-NZ 3.1Å
84Y98Very high97.4Very high65 Ų6569 Ų6926%0.25535%0.354SS..THydrogen-bonded Turntrans-96.13.5-179.9-69.3-72.5000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 WeakPolarHBondContact O-CD2 3.22Å; A80-Y84 PolarHBondContact O-N 2.82Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.18Å; Y84-Q86 PolarHBondContact O-N 2.91Å; Y84-Y117 AromaticContact CD2-CD1 3.65Å; Y84-Y117 HydrophobicContact CD2-CD1 3.65Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.39Å; Y84-Y117 HydrophobicContact CE2-CD1 3.39Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.32Å; Y84-Y117 HydrophobicContact CG-CE1 4.25Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 AromaticContact CE2-CE2 3.98Å; Y84-Y122 HydrophobicContact CE2-CE2 3.98Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.48Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.02Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.39Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N97.3Very high97.4Very high151 Ų15170.6 Ų70.681%0.80736%0.364SS*.THydrogen-bonded Turntrans52.140.3-176.5-55.4-65.6000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.39Å; L81-N85 PolarHBondContact O-N 2.93Å; R82-N85 PolarHBondContact O-N 3.28Å
86Q97.6Very high97.5Very high62 Ų6267.3 Ų67.329%0.2935%0.346SS..  trans-90.2155.3-177.3-71.7164.7-37.200112.1L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.67Å; L81-Q86 PolarHBondContact O-N 3.29Å; Y84-Q86 PolarHBondContact O-N 2.91Å; Q86-H92 VanDerWaalsContact CD-CE1 3.46Å; Q86-H92 PolarHBondContact NE2-CE1 3.46Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å
87S96Very high97.5Very high82 Ų8265.3 Ų65.357%0.57334%0.335SS*.  trans-75.4146176.5177.70000112A89 G90S87-A89 PolarHBondContact O-N 2.88Å; S87-A89 PolarHBondContact OG-N 2.86Å; S87-G90 PolarHBondContact O-N 3.01Å
88E94.3Very high97.5Very high165 Ų16566.2 Ų66.277%0.77134%0.338SS*.THydrogen-bonded Turntrans-67.3-11.4173-61.4-173.3175.300114P14 G90P14-E88 WeakPolarHBondContact CB-O 3.35Å; P14-E88 WeakPolarHBondContact CG-O 3.29Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A94.5Very high97.6Very high81 Ų8159.8 Ų59.867%0.66931%0.314SS*.THydrogen-bonded Turntrans-77-17.4177.600000113.1S87S87-A89 PolarHBondContact O-N 2.88Å; S87-A89 PolarHBondContact OG-N 2.86Å
90G94.5Very high97.6Very high26 Ų2658.4 Ų58.427%0.26831%0.306SS..SBendtrans-77.9141-177.500000113.6P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.26Å; S87-G90 PolarHBondContact O-N 3.01Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 3.09Å
91S97.6Very high97.6Very high77 Ų7759.5 Ų59.554%0.53831%0.311SS..  trans-84129.5165.4-1730000108.8S12S12-S91 PolarHBondContact O-OG 3.39Å
92H98.5Very high97.7Very high15 Ų1558.1 Ų58.17%0.06930%0.304CS..  trans-133.6154.3-175.4-64.3-78.6000110.9M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 2.89Å; S12-H92 PolarHBondContact N-O 3.41Å; S12-H92 PolarHBondContact OG-N 3.18Å; S12-H92 PolarHBondContact OG-O 3.34Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.38Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.47Å; Q86-H92 VanDerWaalsContact CD-CE1 3.46Å; Q86-H92 PolarHBondContact NE2-CE1 3.46Å; G90-H92 PolarHBondContact O-CD2 3.09Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 3.05Å; H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.13Å; H92-D118 IonicContact CE1-OD2 3.59Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 2.81Å; H92-D118 IonicContact ND1-OD1 3.52Å; H92-D118 IonicContact ND1-OD2 3.83Å; H92-D118 PolarHBondContact ND1-OD2 2.83Å
93I98.7Very high97.7Very high55 Ų5550.2 Ų50.228%0.28228%0.275SS..EExtended strand (participates in β ladder)trans-128.5130.4-176.1-57.5176.5000109.6T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.91Å; A10-I93 CarbonylContact O-C 3.59Å; A10-I93 WeakPolarHBondContact O-CA 3.37Å; M11-I93 HydrophobicContact CB-CG1 4.29Å; M11-I93 HydrophobicContact CG-CD1 4.49Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.4Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; I93-Y117 WeakPolarHBondContact O-CA 3.43Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.43Å; I93-D118 PolarHBondContact N-OD1 3.18Å; I93-D118 PolarHBondContact O-N 2.83Å
94I98.8Very high97.6Very high15 Ų1553.9 Ų53.98%0.07730%0.304CS..EExtended strand (participates in β ladder)trans-107.6134.9161.5-66.8173.3000108A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 3.19Å; A10-I94 PolarHBondContact O-N 3.39Å; Y73-I94 HydrophobicContact CD1-CB 4.17Å; Y73-I94 HydrophobicContact CD1-CG2 3.63Å; Y73-I94 HydrophobicContact CE1-CG2 3.56Å; N76-I94 HydrophobicContact CB-CD1 3.66Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.5Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.9Å; L77-I94 HydrophobicContact CG-CG1 4.23Å; I94-A116 WeakPolarHBondContact CA-O 3.21Å; I94-Y117 HydrophobicContact CD1-CD2 4.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.1Å
95Q98.8Very high97.5Very high81 Ų8155.2 Ų55.238%0.37932%0.316SS..EExtended strand (participates in β ladder)trans-122.2144.2172.2-61.7173.1-100.400109.6Y8 T9 I93 D115 A116Y8-Q95 CarbonylContact O-C 3.52Å; Y8-Q95 WeakPolarHBondContact O-CA 3.14Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å; I93-Q95 HydrophobicContact CG2-CG 3.82Å; Q95-D115 CarbonylContact O-C 3.6Å; Q95-D115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 2.71Å
96R98.7Very high97.4Very high51 Ų5148.6 Ų48.619%0.19228%0.283CS..EExtended strand (participates in β ladder)trans-130.1139.1169.2-172.6177.1171.5-173.7-4.5110.1F7 Y8 Y73 Y98 D113 Q114 D115 D155F7-R96 WeakPolarHBondContact CA-O 3.14Å; Y8-R96 HydrophobicContact CD2-CB 4.48Å; Y8-R96 PolarHBondContact N-O 3.48Å; Y8-R96 PolarHBondContact O-N 2.63Å; Y73-R96 HydrophobicContact CE1-CB 4.46Å; Y73-R96 VanDerWaalsContact OH-CB 3.26Å; Y73-R96 WeakPolarHBondContact OH-CB 3.15Å; Y73-R96 WeakPolarHBondContact OH-CD 3.42Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; R96-D113 IonicContact CZ-OD1 2.92Å; R96-D113 IonicContact CZ-OD2 2.68Å; R96-D113 IonicContact NE-OD1 3.73Å; R96-D113 PolarHBondContact NE-OD1 2.71Å; R96-D113 IonicContact NE-OD2 3.99Å; R96-D113 IonicContact NH2-OD1 3.34Å; R96-D113 PolarHBondContact NH2-OD1 2.9Å; R96-D113 IonicContact NH2-OD2 3.55Å; R96-D113 PolarHBondContact NH2-OD2 2.88Å; R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CA-O 3.34Å; R96-D115 WeakPolarHBondContact CB-OD1 3.18Å; R96-D155 IonicContact NH2-OD1 3.6Å
97M98.8Very high97.4Very high21 Ų2153.8 Ų53.810%0.10330%0.3CS..EExtended strand (participates in β ladder)trans-125.1125.9167-174.7-77.9-66.600108.4R5 Y6 F7 Y112 D113 Q114R5-M97 PolarHBondContact NH1-SD 3.14Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.2Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.07Å; M97-Y112 HydrophobicContact CE-CD1 4.2Å; M97-Y112 HydrophobicContact CE-CG 4.18Å; M97-D113 WeakPolarHBondContact O-CA 3.32Å; M97-Q114 HydrophobicContact CB-CG 4.2Å; M97-Q114 VanDerWaalsContact CE-CD 3.5Å; M97-Q114 HydrophobicContact CE-CG 3.89Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 2.97Å
98Y98.8Very high97.5Very high25 Ų2552.3 Ų52.310%0.09829%0.285CS..EExtended strand (participates in β ladder)trans-142.2158.4172.871.5-84.1000110.6R5 Y6 Y8 R96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.27Å; Y6-Y98 VanDerWaalsContact CB-CE1 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.46Å; Y6-Y98 AromaticContact CD2-CE2 3.73Å; Y6-Y98 HydrophobicContact CD2-CE2 3.73Å; Y6-Y98 AromaticContact CD2-CZ 3.7Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.25Å; Y6-Y98 AromaticContact CG-CZ 3.75Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.76Å; Y8-Y98 HydrophobicContact CD1-CE1 4.32Å; Y8-Y98 AromaticContact CE1-CE1 3.64Å; Y8-Y98 HydrophobicContact CE1-CE1 3.64Å; Y8-Y98 AromaticContact CE2-CE1 3.92Å; Y8-Y98 HydrophobicContact CE2-CE1 3.92Å; Y8-Y98 AromaticContact CZ-CE1 3.44Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.44Å; Y8-Y98 AromaticContact CZ-CZ 3.92Å; Y8-Y98 PolarHBondContact OH-OH 2.9Å; R96-Y98 HydrophobicContact CG-CD1 4.28Å; Y98-Y112 CarbonylContact C-O 3.5Å; Y98-Y112 WeakPolarHBondContact CA-O 3.19Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.1Å; Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.64Å; Y98-Y158 HydrophobicContact CE2-CE1 3.64Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.8Very high97.7Very high1 Ų149.5 Ų49.51%0.0128%0.275CS..EExtended strand (participates in β ladder)trans155.6-171.5179.400000113.7M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; G99-G111 CarbonylContact O-C 3.48Å; G99-G111 WeakPolarHBondContact O-CA 3.18Å; G99-Y112 PolarHBondContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.39Å; G99-L159 WeakPolarHBondContact O-CD2 3.34Å
100C98.8Very high97.9Very high0 Ų050 Ų500%026%0.26CS..EExtended strand (participates in β ladder)trans-134.1144.6-171.650.90000111.3S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.2Å; M4-C100 PolarHBondContact N-O 3.29Å; M4-C100 PolarHBondContact O-N 3.19Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.37Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.32Å; C100-C163 PolarHBondContact N-SG 2.72Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.93Å; C100-V164 HydrophobicContact CB-CG2 4.34Å
101D98.8Very high98.1Very high30 Ų3048.9 Ų48.916%0.1625%0.248CC..EExtended strand (participates in β ladder)trans-107.7136.9169.5-61.6-12.7000109.1H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.44Å; S3-D101 WeakPolarHBondContact CB-OD1 3.35Å; R5-D101 IonicContact CZ-OD1 2.67Å; R5-D101 IonicContact NE-OD1 3.5Å; R5-D101 PolarHBondContact NE-OD1 3.15Å; R5-D101 VanDerWaalsContact NH2-CG 3.35Å; R5-D101 IonicContact NH2-OD1 3.04Å; R5-D101 PolarHBondContact NH2-OD1 3.19Å; R5-D101 IonicContact NH2-OD2 3.29Å; R5-D101 PolarHBondContact NH2-OD2 3.02Å; R5-D101 VanDerWaalsContact NH2-OD2 3.14Å; D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.73Å; D101-R110 PolarHBondContact N-O 3.25Å; D101-R110 PolarHBondContact O-N 2.87Å; D101-Y112 HydrophobicContact CB-CE2 4.45Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.35Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.4Å
102V98.7Very high98.1Very high1 Ų147.1 Ų47.11%0.00623%0.23CC..EExtended strand (participates in β ladder)trans-125.1145.4179-60.10000112.2S1 H2 R107 V164 L167S1-V102 VanDerWaalsContact CA-O 3.32Å; S1-V102 WeakPolarHBondContact CA-O 3.08Å; S1-V102 WeakPolarHBondContact CB-O 3.4Å; H2-V102 HydrophobicContact CB-CG2 4.13Å; H2-V102 PolarHBondContact N-O 3.42Å; H2-V102 PolarHBondContact O-N 2.98Å; V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.05Å; V102-R107 WeakPolarHBondContact CB-O 3.22Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.96Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.21Å
103G97.9Very high98.1Very high4 Ų446.6 Ų46.64%0.04123%0.228CC..  trans-73.1176173.500000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.01Å; G103-G106 WeakPolarHBondContact O-CA 3.21Å; G103-G106 PolarHBondContact O-N 2.95Å; G103-R107 PolarHBondContact N-O 3.28Å
104P96.1Very high98.1Very high123 Ų12347.6 Ų47.680%0.79923%0.232SC*.THydrogen-bonded Turntrans-59.3-25.9173.6-23.234.2000113.9G106P104-G106 PolarHBondContact O-N 2.97Å
105D95.9Very high98.1Very high94 Ų9447.7 Ų47.750%0.50323%0.232SC..THydrogen-bonded Turntrans-80.42.1173.468.3-11.4000113.1G103 R107G103-D105 PolarHBondContact O-N 3.01Å; D105-R107 PolarHBondContact O-N 3.03Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 2.82Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.37Å; D105-R107 IonicContact OD2-CZ 3.51Å; D105-R107 IonicContact OD2-NE 2.7Å; D105-R107 IonicContact OD2-NH1 3.42Å
106G94.9Very high98.1Very high11 Ų1144.6 Ų44.611%0.11322%0.221CC..  trans72.44.2-178.200000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.21Å; G103-G106 PolarHBondContact O-N 2.95Å; P104-G106 PolarHBondContact O-N 2.97Å; G106-V164 WeakPolarHBondContact O-CG1 3.5Å; G106-R168 PolarHBondContact O-NE 2.05Å; G106-R168 PolarHBondContact O-NH2 3.32Å
107R97.5Very high98.1Very high171 Ų17142.9 Ų42.965%0.64521%0.214SC*.  trans-76.8148.2178.8-66.5-173.7-179.6155.2-4.4111V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.55Å; V102-R107 WeakPolarHBondContact CA-O 3.05Å; V102-R107 WeakPolarHBondContact CB-O 3.22Å; G103-R107 PolarHBondContact N-O 3.28Å; D105-R107 PolarHBondContact O-N 3.03Å; D105-R107 WeakPolarHBondContact OD1-CB 3.46Å; D105-R107 PolarHBondContact OD1-N 2.82Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.37Å; D105-R107 IonicContact OD2-CZ 3.51Å; D105-R107 IonicContact OD2-NE 2.7Å; D105-R107 IonicContact OD2-NH1 3.42Å; R107-L109 PolarHBondContact O-N 3.23Å
108L98.4Very high98.1Very high51 Ų5145 Ų4527%0.26723%0.226SC..EExtended strand (participates in β ladder)trans-58.7125175.5-174.770.5000109.6C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; L108-L129 HydrophobicContact CD2-CD1 4.19Å; L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.82Å; L108-V164 HydrophobicContact CG-CG2 4.49Å
109L98.3Very high98.1Very high106 Ų10646.6 Ų46.656%0.55525%0.25SC*.EExtended strand (participates in β ladder)trans-94.3-44.6168.3-65177.9000110.3D101 R107D101-L109 HydrophobicContact CB-CB 4.5Å; D101-L109 PolarHBondContact O-N 2.73Å; R107-L109 PolarHBondContact O-N 3.23Å
110R98.1Very high98.1Very high91 Ų9154.2 Ų54.234%0.34328%0.283SS..EExtended strand (participates in β ladder)trans-157.1140.6-176.6-173162.8172.6142.70.2111.6C100 D101 L108 Y112 E127C100-R110 WeakPolarHBondContact CA-O 3.37Å; D101-R110 PolarHBondContact N-O 3.25Å; D101-R110 PolarHBondContact O-N 2.87Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; R110-Y112 HydrophobicContact CB-CE2 4.06Å; R110-Y112 WeakPolarHBondContact CD-OH 3.44Å; R110-Y112 HydrophobicContact CG-CD2 4.44Å; R110-Y112 HydrophobicContact CG-CE1 4.08Å; R110-Y112 HydrophobicContact CG-CE2 3.78Å; R110-Y112 VanDerWaalsContact NE-CE1 3.33Å; R110-E127 HydrophobicContact CG-CG 4.48Å; R110-E127 IonicContact CZ-OE1 3.02Å; R110-E127 IonicContact CZ-OE2 3.08Å; R110-E127 IonicContact NE-OE1 2.81Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 2.8Å; R110-E127 PolarHBondContact NH1-OE2 3.47Å; R110-E127 IonicContact NH2-OE2 2.78Å
111G98.5Very high98.1Very high3 Ų360.3 Ų60.33%0.03132%0.315CS..EExtended strand (participates in β ladder)trans-105.7154.116800000111G99G99-G111 CarbonylContact O-C 3.48Å; G99-G111 WeakPolarHBondContact O-CA 3.18Å
112Y98.6Very high98.1Very high40 Ų4060.1 Ų60.116%0.15731%0.313CS..EExtended strand (participates in β ladder)trans-134.7141.3178.3-54.7-97.3000109.5R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.31Å; R5-Y112 PolarHBondContact NH2-OH 3.23Å; M97-Y112 HydrophobicContact CE-CD1 4.2Å; M97-Y112 HydrophobicContact CE-CG 4.18Å; Y98-Y112 CarbonylContact C-O 3.5Å; Y98-Y112 WeakPolarHBondContact CA-O 3.19Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.1Å; G99-Y112 PolarHBondContact N-O 3.08Å; G99-Y112 PolarHBondContact O-N 3.39Å; D101-Y112 HydrophobicContact CB-CE2 4.45Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.35Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.4Å; R110-Y112 HydrophobicContact CB-CE2 4.06Å; R110-Y112 WeakPolarHBondContact CD-OH 3.44Å; R110-Y112 HydrophobicContact CG-CD2 4.44Å; R110-Y112 HydrophobicContact CG-CE1 4.08Å; R110-Y112 HydrophobicContact CG-CE2 3.78Å; R110-Y112 VanDerWaalsContact NE-CE1 3.33Å
113D98.7Very high98.1Very high4 Ų460.2 Ų60.22%0.02131%0.313CS..EExtended strand (participates in β ladder)trans-153.7115.4161.5-166.4-2.5000108.8R96 M97 L125R96-D113 IonicContact CZ-OD1 2.92Å; R96-D113 IonicContact CZ-OD2 2.68Å; R96-D113 IonicContact NE-OD1 3.73Å; R96-D113 PolarHBondContact NE-OD1 2.71Å; R96-D113 IonicContact NE-OD2 3.99Å; R96-D113 IonicContact NH2-OD1 3.34Å; R96-D113 PolarHBondContact NH2-OD1 2.9Å; R96-D113 IonicContact NH2-OD2 3.55Å; R96-D113 PolarHBondContact NH2-OD2 2.88Å; M97-D113 WeakPolarHBondContact O-CA 3.32Å; D113-L125 HydrophobicContact CB-CB 3.94Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 WeakPolarHBondContact O-CB 3.13Å; D113-L125 PolarHBondContact O-N 2.84Å
114Q98.8Very high98.1Very high77 Ų7761.3 Ų61.336%0.3632%0.322SS..EExtended strand (participates in β ladder)trans-148.1138.2-175.859.5-170.659.100111.5R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CA-O 3.34Å; M97-Q114 HydrophobicContact CB-CG 4.2Å; M97-Q114 VanDerWaalsContact CE-CD 3.5Å; M97-Q114 HydrophobicContact CE-CG 3.89Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 2.97Å; Q114-I123 WeakPolarHBondContact CA-O 3.02Å; Q114-A124 HydrophobicContact CB-CB 3.84Å
115D98.8Very high98.2Very high16 Ų1656 Ų569%0.08629%0.287CS..EExtended strand (participates in β ladder)trans-113147.5176.5-66.3-91.2000111Q95 R96 Y122 I123Q95-D115 CarbonylContact O-C 3.6Å; Q95-D115 WeakPolarHBondContact O-CA 3.46Å; R96-D115 WeakPolarHBondContact CB-OD1 3.18Å; D115-Y122 HydrophobicContact CB-CD1 4.45Å; D115-Y122 WeakPolarHBondContact O-CB 3.43Å; D115-Y122 PolarHBondContact O-N 2.88Å; D115-I123 HydrophobicContact CB-CG2 4.23Å; D115-I123 PolarHBondContact N-O 2.88Å; D115-I123 PolarHBondContact O-N 2.84Å
116A98.9Very high98.4Very high17 Ų1753.7 Ų53.714%0.1427%0.274CS..EExtended strand (participates in β ladder)trans-126.9147.8171.700000110.6I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.21Å; Q95-A116 HydrophobicContact CB-CB 4.37Å; Q95-A116 PolarHBondContact N-O 2.92Å; Q95-A116 PolarHBondContact O-N 2.71Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.39Å
117Y98.8Very high98.5Very high15 Ų1558.7 Ų58.76%0.05930%0.295CS..EExtended strand (participates in β ladder)trans-123.9126.4175-173.9-121.7000110.4L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.37Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.07Å; A80-Y117 HydrophobicContact CB-CE1 4.04Å; A80-Y117 HydrophobicContact CB-CE2 3.6Å; A80-Y117 HydrophobicContact CB-CG 4.49Å; Y84-Y117 AromaticContact CD2-CD1 3.65Å; Y84-Y117 HydrophobicContact CD2-CD1 3.65Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.39Å; Y84-Y117 HydrophobicContact CE2-CD1 3.39Å; Y84-Y117 AromaticContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CE1 3.72Å; Y84-Y117 HydrophobicContact CE2-CG 4.32Å; Y84-Y117 HydrophobicContact CG-CE1 4.25Å; Q86-Y117 PolarHBondContact OE1-OH 2.92Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.27Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 3.05Å; I93-Y117 WeakPolarHBondContact O-CA 3.43Å; I93-Y117 VanDerWaalsContact O-CD2 3.32Å; I93-Y117 WeakPolarHBondContact O-CD2 3.43Å; I94-Y117 HydrophobicContact CD1-CD2 4.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.1Å; Y117-G119 PolarHBondContact O-N 3.4Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 3.42Å
118D98.4Very high98.6Very high64 Ų6454.4 Ų54.434%0.34229%0.285SS..THydrogen-bonded Turntrans48.840.3-175.8-66.5-21.6000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.34Å; H92-D118 WeakPolarHBondContact CB-OD1 3.13Å; H92-D118 IonicContact CE1-OD2 3.59Å; H92-D118 IonicContact CG-OD1 3.15Å; H92-D118 IonicContact CG-OD2 2.81Å; H92-D118 IonicContact ND1-OD1 3.52Å; H92-D118 IonicContact ND1-OD2 3.83Å; H92-D118 PolarHBondContact ND1-OD2 2.83Å; I93-D118 PolarHBondContact N-OD1 3.18Å; I93-D118 PolarHBondContact O-N 2.83Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å
119G97.9Very high98.6Very high59 Ų5952.4 Ų52.461%0.60827%0.274SS*.THydrogen-bonded Turntrans78.47.6177.600000115.2Y117Y117-G119 PolarHBondContact O-N 3.4Å
120K98.6Very high98.6Very high162 Ų16250.9 Ų50.970%0.70427%0.272SS*.EExtended strand (participates in β ladder)trans-113.2144.5174.9-62.9179.8-178.7177.80110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.39Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 3.42Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 2.86Å
121D98.8Very high98.6Very high127 Ų12748.5 Ų48.568%0.67927%0.269SS*.EExtended strand (participates in β ladder)trans-52.4135.6173.7-65.8-21.4000110.4A135D121-A135 HydrophobicContact CB-CB 4.44Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å
122Y98.8Very high98.6Very high26 Ų2648.9 Ų48.910%0.10227%0.27CS..EExtended strand (participates in β ladder)trans-112.8-63.1179.6-179.3-106.1000110.1Y83 Y84 D115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.26Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 AromaticContact CE2-CE2 3.98Å; Y84-Y122 HydrophobicContact CE2-CE2 3.98Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.3Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.48Å; D115-Y122 HydrophobicContact CB-CD1 4.45Å; D115-Y122 WeakPolarHBondContact O-CB 3.43Å; D115-Y122 PolarHBondContact O-N 2.88Å; K120-Y122 PolarHBondContact O-N 2.86Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.26Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 3.41Å; Y122-A139 HydrophobicContact CD1-CB 4.4Å; Y122-A139 HydrophobicContact CD2-CB 3.89Å; Y122-A139 HydrophobicContact CE1-CB 4.3Å; Y122-A139 HydrophobicContact CE2-CB 3.79Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.92Å
123I98.8Very high98.6Very high3 Ų350.9 Ų50.92%0.01529%0.286CS..EExtended strand (participates in β ladder)trans-148.8143.6178.3-161.4171.4000110Q114 D115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.02Å; D115-I123 HydrophobicContact CB-CG2 4.23Å; D115-I123 PolarHBondContact N-O 2.88Å; D115-I123 PolarHBondContact O-N 2.84Å; I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; I123-T133 WeakPolarHBondContact CA-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.03Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CE3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 3.98Å; I123-W146 HydrophobicContact CG2-CZ3 3.66Å
124A98.9Very high98.6Very high28 Ų2851.7 Ų51.723%0.23129%0.294CS..EExtended strand (participates in β ladder)trans-136.2138178.100000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.84Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.23Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 3.27Å
125L98.9Very high98.6Very high12 Ų1250.9 Ų50.96%0.06330%0.3CS..EExtended strand (participates in β ladder)trans-70.1125.6168.1-174.965.3000108D113 L129 W132 A152 D155 L159D113-L125 HydrophobicContact CB-CB 3.94Å; D113-L125 HydrophobicContact CB-CD2 4.17Å; D113-L125 WeakPolarHBondContact O-CB 3.13Å; D113-L125 PolarHBondContact O-N 2.84Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; L125-W132 HydrophobicContact CB-CE3 3.97Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.55Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 3.94Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.42Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; L125-A152 HydrophobicContact CD1-CB 3.82Å; L125-D155 HydrophobicContact CD2-CB 4.07Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å
126N98.8Very high98.6Very high44 Ų4452.7 Ų52.724%0.23531%0.31CS..  trans-69.3161.7178.9-68.1-31.6000110.7D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.82Å; N126-L129 PolarHBondContact O-N 2.86Å; N126-S131 WeakPolarHBondContact CB-O 3.37Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 2.78Å; N126-S131 PolarHBondContact ND2-OG 2.91Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
127E98.2Very high98.6Very high117 Ų11757 Ų5755%0.54734%0.335SS..THydrogen-bonded Turntrans-60.6-18.7-178.5-175.8164-156.600113.6R110 L129R110-E127 HydrophobicContact CG-CG 4.48Å; R110-E127 IonicContact CZ-OE1 3.02Å; R110-E127 IonicContact CZ-OE2 3.08Å; R110-E127 IonicContact NE-OE1 2.81Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 2.91Å; R110-E127 IonicContact NH1-OE2 2.8Å; R110-E127 PolarHBondContact NH1-OE2 3.47Å; R110-E127 IonicContact NH2-OE2 2.78Å; E127-L129 PolarHBondContact O-N 2.99Å
128D98.2Very high98.5Very high81 Ų8156.5 Ų56.543%0.43333%0.334SS..THydrogen-bonded Turntrans-72.1-8.3172.568.322.1000114.3N126 S130 S131N126-D128 PolarHBondContact O-N 2.82Å; D128-S130 PolarHBondContact O-N 2.89Å; D128-S130 WeakPolarHBondContact OD1-CA 3.3Å; D128-S130 PolarHBondContact OD1-N 2.97Å; D128-S130 PolarHBondContact OD1-OG 3.3Å; D128-S130 PolarHBondContact OD2-OG 2.98Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.73Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 PolarHBondContact OD2-OG 3.4Å
129L98.4Very high98.5Very high9 Ų953.5 Ų53.55%0.04732%0.317CS..SBendtrans5332.3-176.7-51.4-177.7000113.7L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.19Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.27Å; N126-L129 PolarHBondContact O-N 2.86Å; E127-L129 PolarHBondContact O-N 2.99Å; L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.25Å
130S98.2Very high98.6Very high73 Ų7354.2 Ų54.251%0.5131%0.305SS..SBendtrans-143.3-22.9-175.468.50000113.8D128D128-S130 PolarHBondContact O-N 2.89Å; D128-S130 WeakPolarHBondContact OD1-CA 3.3Å; D128-S130 PolarHBondContact OD1-N 2.97Å; D128-S130 PolarHBondContact OD1-OG 3.3Å; D128-S130 PolarHBondContact OD2-OG 2.98Å
131S98.4Very high98.6Very high41 Ų4149.5 Ų49.529%0.28729%0.287SS..  trans-124.2162.8-178.970.60000112.1N126 D128N126-S131 WeakPolarHBondContact CB-O 3.37Å; N126-S131 WeakPolarHBondContact CB-OG 3.48Å; N126-S131 PolarHBondContact N-O 2.78Å; N126-S131 PolarHBondContact ND2-OG 2.91Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.73Å; D128-S131 PolarHBondContact OD1-OG 2.94Å; D128-S131 PolarHBondContact OD2-OG 3.4Å
132W98.8Very high98.6Very high12 Ų1244.2 Ų44.25%0.04526%0.259CS..EExtended strand (participates in β ladder)trans-120145.9-175.7-60.292.5000111.7I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.24Å; I123-W132 HydrophobicContact CD1-CD2 4.4Å; I123-W132 HydrophobicContact CD1-CE3 4.24Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.05Å; A124-W132 CarbonylContact O-C 3.59Å; A124-W132 WeakPolarHBondContact O-CA 3.23Å; L125-W132 HydrophobicContact CB-CE3 3.97Å; L125-W132 HydrophobicContact CB-CH2 3.95Å; L125-W132 HydrophobicContact CB-CZ3 3.55Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 3.94Å; L125-W132 HydrophobicContact CD1-CZ2 3.84Å; L125-W132 HydrophobicContact CD1-CZ3 4.16Å; L125-W132 HydrophobicContact CG-CH2 4.42Å; L125-W132 HydrophobicContact CG-CZ3 4.42Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.8Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.36Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.74Å; W132-W146 HydrophobicContact CE3-CE3 3.74Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CH2 4.44Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W132-A152 HydrophobicContact CZ2-CB 4.11Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.33Å
133T98.8Very high98.5Very high81 Ų8144.9 Ų44.950%0.49726%0.263SS..EExtended strand (participates in β ladder)trans-107115.8164.4-66.40000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.35Å; A124-T133 PolarHBondContact N-O 2.94Å; A124-T133 PolarHBondContact O-N 3.27Å; N126-T133 WeakPolarHBondContact OD1-CB 3.31Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
134A98.7Very high98.5Very high22 Ų2252.2 Ų52.218%0.18229%0.291CS..EExtended strand (participates in β ladder)trans-95.8131.5174.900000110.6A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.77Å; A134-Q140 HydrophobicContact CB-CG 3.93Å; A134-Q143 HydrophobicContact CB-CB 4.43Å
135A98.6Very high98.5Very high59 Ų5956.4 Ų56.449%0.48830%0.304SS..SBendtrans-74.2-30.6-17600000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.44Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 3.26Å
136D98.4Very high98.5Very high54 Ų5458.8 Ų58.829%0.28931%0.312SS..SBendtrans-151.6-176.4-17866.929.9000113.1Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.41Å; Y84-D136 VanDerWaalsContact OH-CG 3.29Å; Y84-D136 PolarHBondContact OH-OD1 3.02Å; Y84-D136 PolarHBondContact OH-OD2 2.88Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 3.27Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.45Å; D136-A139 PolarHBondContact O-N 3.21Å; D136-A139 PolarHBondContact OD1-N 2.86Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 3.19Å
137T98.3Very high98.5Very high109 Ų10961.4 Ų61.467%0.66932%0.323SS*.Hα-helixtrans-65.7-26.8-179.5510000113.9
138A98.2Very high98.5Very high4 Ų460.1 Ų60.13%0.03333%0.332CS..Hα-helixtrans-72.5-45.8175.100000110Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.39Å; Y84-A138 HydrophobicContact CE1-CB 3.66Å; Y84-A138 HydrophobicContact CE2-CB 3.86Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.36Å; Y122-A138 PolarHBondContact OH-O 3.41Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.38Å; D136-A138 WeakPolarHBondContact OD1-CA 3.27Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.5Å; D136-A138 PolarHBondContact OD1-N 3.45Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.07Å; A138-I141 VanDerWaalsContact O-CB 3.29Å; A138-I141 WeakPolarHBondContact O-CB 3.24Å; A138-I141 PolarHBondContact O-N 3.43Å
139A98.5Very high98.5Very high0 Ų059 Ų590%033%0.334CS..Hα-helixtrans-60.8-34.3174.100000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.4Å; Y122-A139 HydrophobicContact CD2-CB 3.89Å; Y122-A139 HydrophobicContact CE1-CB 4.3Å; Y122-A139 HydrophobicContact CE2-CB 3.79Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; A134-A139 HydrophobicContact CB-CB 3.77Å; D136-A139 PolarHBondContact O-N 3.21Å; D136-A139 PolarHBondContact OD1-N 2.86Å; A139-I141 PolarHBondContact O-N 2.89Å; A139-T142 CarbonylContact O-C 3.57Å; A139-T142 WeakPolarHBondContact O-CA 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.21Å; A139-T142 PolarHBondContact O-N 3.13Å; A139-Q143 PolarHBondContact O-N 3.38Å
140Q98.7Very high98.5Very high75 Ų7565.9 Ų65.935%0.3536%0.359SS..Hα-helixtrans-59.8-28.3173-74.3173.510.500113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.93Å; D136-Q140 WeakPolarHBondContact O-CG 3.34Å; D136-Q140 PolarHBondContact O-N 3.19Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.07Å; Q140-R144 WeakPolarHBondContact O-CG 3.18Å; Q140-R144 PolarHBondContact O-N 2.95Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.6Very high98.5Very high62 Ų6263.7 Ų63.732%0.31834%0.343SS..Hα-helixtrans-67.9-42.4173.8-56.6170.3000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.14Å; Y83-I141 HydrophobicContact CE1-CD1 4.3Å; Y83-I141 HydrophobicContact CE1-CG2 3.97Å; Y83-I141 HydrophobicContact CE2-CB 4.12Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.31Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; A138-I141 VanDerWaalsContact O-CB 3.29Å; A138-I141 WeakPolarHBondContact O-CB 3.24Å; A138-I141 PolarHBondContact O-N 3.43Å; A139-I141 PolarHBondContact O-N 2.89Å; I141-K145 WeakPolarHBondContact O-CG 3.33Å; I141-K145 PolarHBondContact O-N 2.91Å
142T98.5Very high98.6Very high17 Ų1762.1 Ų62.110%0.10433%0.332CS..Hα-helixtrans-63.8-46.6173.5-67.40000111.1Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.26Å; Y122-T142 PolarHBondContact OH-OG1 2.92Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; A139-T142 CarbonylContact O-C 3.57Å; A139-T142 WeakPolarHBondContact O-CA 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.21Å; A139-T142 PolarHBondContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 2.95Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 3.33Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.89Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 PolarHBondContact O-N 3.49Å
143Q98.7Very high98.5Very high40 Ų4066.6 Ų66.619%0.18735%0.354CS..Hα-helixtrans-51.2-52.4177.6177.3175.110.400111.8I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.11Å; W132-Q143 PolarHBondContact O-NE2 2.8Å; A134-Q143 HydrophobicContact CB-CB 4.43Å; A139-Q143 PolarHBondContact O-N 3.38Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.44Å; Q143-W146 PolarHBondContact O-N 2.8Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.14Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.65Å
144R98.8Very high98.5Very high156 Ų15668.9 Ų68.959%0.58936%0.359SS*.Hα-helixtrans-59.2-38.3179.2-68.8171-165.9151.18.3112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.18Å; Q140-R144 PolarHBondContact O-N 2.95Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 2.95Å; R144-A148 WeakPolarHBondContact O-CB 3.5Å; R144-A148 PolarHBondContact O-N 3.09Å; R144-A148 VanDerWaalsContact O-N 3.07Å
145K98.4Very high98.5Very high117 Ų11769 Ų6951%0.50936%0.356SS..Hα-helixtrans-66.8-43.3176.5-71.9176.7174.9-176.10111.2Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.1Å; I141-K145 WeakPolarHBondContact O-CG 3.33Å; I141-K145 PolarHBondContact O-N 2.91Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 3.33Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.44Å; K145-A148 PolarHBondContact O-N 3.35Å; K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.42Å
146W98.6Very high98.5Very high61 Ų6171.1 Ų71.123%0.23135%0.352CS..Hα-helixtrans-70.3-37.8-179-75.87.9000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.03Å; I123-W146 HydrophobicContact CD1-CZ3 4.27Å; I123-W146 HydrophobicContact CG2-CE3 4.45Å; I123-W146 HydrophobicContact CG2-CH2 3.98Å; I123-W146 HydrophobicContact CG2-CZ3 3.66Å; W132-W146 AromaticContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CE3 3.85Å; W132-W146 HydrophobicContact CD2-CZ3 4.36Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.74Å; W132-W146 HydrophobicContact CE3-CE3 3.74Å; W132-W146 AromaticContact CE3-CZ3 3.77Å; W132-W146 HydrophobicContact CE3-CZ3 3.77Å; W132-W146 AromaticContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CE3 3.38Å; W132-W146 HydrophobicContact CH2-CH2 4.45Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.36Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 AromaticContact CZ2-CZ3 3.97Å; W132-W146 HydrophobicContact CZ2-CZ3 3.97Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CH2 4.44Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.18Å; T142-W146 HydrophobicContact CG2-CG 4.07Å; T142-W146 HydrophobicContact CG2-CH2 4.37Å; T142-W146 HydrophobicContact CG2-CZ2 3.89Å; T142-W146 HydrophobicContact CG2-CZ3 4.48Å; T142-W146 PolarHBondContact O-N 3.49Å; Q143-W146 PolarHBondContact O-N 2.8Å; Q143-W146 VanDerWaalsContact O-N 3.11Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.07Å; W146-R150 PolarHBondContact O-N 3.25Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 2.8Å
147E98.6Very high98.5Very high100 Ų10071.7 Ų71.747%0.46736%0.363SS..Hα-helixtrans-62.8-48.2171.4-72.8169.517400111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 3.47Å; Q143-E147 WeakPolarHBondContact O-CB 3.14Å; Q143-E147 WeakPolarHBondContact O-CG 3.41Å; Q143-E147 PolarHBondContact O-N 2.65Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.4Å; E147-R150 PolarHBondContact O-N 3.26Å; E147-R150 VanDerWaalsContact O-N 3.11Å
148A98.5Very high98.5Very high89 Ų8969.5 Ų69.574%0.73634%0.343SS*.Hα-helixtrans-61.7-34.2177.700000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.5Å; R144-A148 PolarHBondContact O-N 3.09Å; R144-A148 VanDerWaalsContact O-N 3.07Å; K145-A148 PolarHBondContact O-N 3.35Å
149A98.4Very high98.5Very high57 Ų5769.4 Ų69.447%0.47134%0.342SS..THydrogen-bonded Turntrans-90.92.717800000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.42Å; W146-A149 CarbonylContact O-C 3.58Å; W146-A149 PolarHBondContact O-N 3.07Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.4Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 2.88Å
150R98.3Very high98.5Very high155 Ų15573.7 Ų73.759%0.58536%0.363SS*.THydrogen-bonded Turntrans52.241.3-178.8-63.1171.9167.7-104.2-7.2113.3W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.25Å; E147-R150 PolarHBondContact O-N 3.26Å; E147-R150 VanDerWaalsContact O-N 3.11Å; R150-A152 VanDerWaalsContact C-N 3.3Å; R150-A152 PolarHBondContact O-N 2.82Å; R150-E153 HydrophobicContact CB-CG 4.32Å; R150-E153 IonicContact CZ-OE1 2.72Å; R150-E153 IonicContact NH1-OE1 3.65Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 3.39Å; R150-E153 PolarHBondContact NH1-OE2 3.22Å; R150-E153 PolarHBondContact O-N 3.29Å
151V98.6Very high98.5Very high26 Ų2671 Ų7116%0.15836%0.355CS..Hα-helixtrans-61.4-39-176.5175.60000111.5W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.35Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.47Å; W146-V151 HydrophobicContact CD2-CG1 4.22Å; W146-V151 HydrophobicContact CG-CB 4.06Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 2.8Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4Å; A149-V151 PolarHBondContact O-N 2.88Å; V151-E153 PolarHBondContact O-N 3.34Å; V151-Q154 WeakPolarHBondContact O-CB 3.48Å; V151-Q154 PolarHBondContact O-N 3.31Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.4Å; V151-D155 PolarHBondContact O-N 2.92Å
152A98.6Very high98.5Very high8 Ų872.9 Ų72.97%0.06637%0.365CS..Hα-helixtrans-58-32.6177.900000113.4L125 W132 R150 Q154 R156L125-A152 HydrophobicContact CD1-CB 3.82Å; W132-A152 HydrophobicContact CZ2-CB 4.11Å; R150-A152 VanDerWaalsContact C-N 3.3Å; R150-A152 PolarHBondContact O-N 2.82Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 3.45Å; A152-R156 WeakPolarHBondContact O-CB 3.33Å; A152-R156 PolarHBondContact O-N 3.39Å
153E98.4Very high98.5Very high107 Ų10772 Ų7250%0.536%0.36SS..Hα-helixtrans-67.1-34.6176.8-64.9173.2-16700111.6R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.32Å; R150-E153 IonicContact CZ-OE1 2.72Å; R150-E153 IonicContact NH1-OE1 3.65Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 3.39Å; R150-E153 PolarHBondContact NH1-OE2 3.22Å; R150-E153 PolarHBondContact O-N 3.29Å; V151-E153 PolarHBondContact O-N 3.34Å; E153-A157 WeakPolarHBondContact O-CB 3.33Å; E153-A157 PolarHBondContact O-N 3.44Å; E153-A157 VanDerWaalsContact O-N 3.09Å
154Q98Very high98.5Very high128 Ų12870.5 Ų70.560%0.59835%0.353SS*.Hα-helixtrans-73.1-45.9177.3-59175.141.400111V151 A152 A157 Y158V151-Q154 WeakPolarHBondContact O-CB 3.48Å; V151-Q154 PolarHBondContact O-N 3.31Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 3.45Å; Q154-A157 PolarHBondContact O-N 2.88Å; Q154-Y158 PolarHBondContact O-N 2.88Å
155D98.3Very high98.5Very high24 Ų2468.9 Ų68.913%0.12835%0.353CS..Hα-helixtrans-64.2-42.7178.1-64.5-35.2000110.6R96 L125 W132 V151 A157 Y158 L159R96-D155 IonicContact NH2-OD1 3.6Å; L125-D155 HydrophobicContact CD2-CB 4.07Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.33Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.4Å; V151-D155 PolarHBondContact O-N 2.92Å; D155-A157 PolarHBondContact O-N 2.93Å; D155-Y158 PolarHBondContact O-N 3.42Å; D155-L159 WeakPolarHBondContact O-CB 3.11Å; D155-L159 WeakPolarHBondContact O-CG 3.49Å; D155-L159 PolarHBondContact O-N 3.06Å
156R98.6Very high98.5Very high105 Ų10564.7 Ų64.740%0.39634%0.338SS..Hα-helixtrans-57-48.4173.1-178.3179.7174.3162.212.8112.2L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.93Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; A152-R156 WeakPolarHBondContact O-CB 3.33Å; A152-R156 PolarHBondContact O-N 3.39Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 2.72Å; R156-L159 PolarHBondContact O-N 2.77Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.37Å; R156-E160 IonicContact CZ-OE1 2.97Å; R156-E160 IonicContact CZ-OE2 2.68Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.76Å; R156-E160 PolarHBondContact NE-OE1 3.49Å; R156-E160 IonicContact NE-OE2 3.65Å; R156-E160 PolarHBondContact NE-OE2 3.03Å; R156-E160 IonicContact NH2-OE1 3.34Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.29Å
157A98.6Very high98.5Very high65 Ų6561.8 Ų61.854%0.53733%0.327SS..Hα-helixtrans-60.3-37.7179.300000112.2E153 Q154 D155 G161E153-A157 WeakPolarHBondContact O-CB 3.33Å; E153-A157 PolarHBondContact O-N 3.44Å; E153-A157 VanDerWaalsContact O-N 3.09Å; Q154-A157 PolarHBondContact O-N 2.88Å; D155-A157 PolarHBondContact O-N 2.93Å; A157-G161 PolarHBondContact O-N 3.41Å
158Y98.5Very high98.5Very high63 Ų6362.6 Ų62.625%0.24733%0.326CS..Iπ-helixtrans-67.7-48.2173.3171.5-97.2000112.1Y98 Q154 D155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.79Å; Y98-Y158 HydrophobicContact CD2-CE1 3.79Å; Y98-Y158 AromaticContact CE2-CE1 3.64Å; Y98-Y158 HydrophobicContact CE2-CE1 3.64Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 2.88Å; D155-Y158 PolarHBondContact O-N 3.42Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 2.72Å; Y158-G161 CarbonylContact O-C 3.49Å; Y158-G161 PolarHBondContact O-N 3.03Å; Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.37Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.47Å; Y158-L162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 2.92Å
159L98.8Very high98.5Very high2 Ų264.6 Ų64.61%0.0131%0.314CS..Iπ-helixtrans-67.9-40.1-174.4-70.6170.9000112.6G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.34Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å; L129-L159 HydrophobicContact CD1-CB 4.46Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; D155-L159 WeakPolarHBondContact O-CB 3.11Å; D155-L159 WeakPolarHBondContact O-CG 3.49Å; D155-L159 PolarHBondContact O-N 3.06Å; R156-L159 PolarHBondContact O-N 2.77Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å
160E98.5Very high98.5Very high91 Ų9162.2 Ų62.243%0.42529%0.293SS..Iπ-helixtrans-78.5-24.1176.3-70-179.7157.600112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.25Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.37Å; R156-E160 IonicContact CZ-OE1 2.97Å; R156-E160 IonicContact CZ-OE2 2.68Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.76Å; R156-E160 PolarHBondContact NE-OE1 3.49Å; R156-E160 IonicContact NE-OE2 3.65Å; R156-E160 PolarHBondContact NE-OE2 3.03Å; R156-E160 IonicContact NH2-OE1 3.34Å; R156-E160 PolarHBondContact NH2-OE1 2.83Å; R156-E160 IonicContact NH2-OE2 3.59Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 3.29Å
161G98.4Very high98.5Very high19 Ų1955.5 Ų55.520%0.19627%0.269CS..Iπ-helixtrans-107.3-97.5-177.200000113.3A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.41Å; Y158-G161 CarbonylContact O-C 3.49Å; Y158-G161 PolarHBondContact O-N 3.03Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.97Å; G161-C163 VanDerWaalsContact O-N 3.14Å; G161-V164 PolarHBondContact O-N 2.8Å; G161-V164 VanDerWaalsContact O-N 3.08Å; G161-E165 WeakPolarHBondContact O-CG 3.06Å; G161-E165 PolarHBondContact O-N 3.01Å
162L98.1Very high98.5Very high100 Ų10059.3 Ų59.352%0.52429%0.285SS..Iπ-helixtrans-56.1-34.5-169.7-72.8175.8000114Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.37Å; Y158-L162 HydrophobicContact CE2-CB 4.06Å; Y158-L162 PolarHBondContact O-N 3.47Å; Y158-L162 VanDerWaalsContact O-N 3.15Å; L162-S166 WeakPolarHBondContact O-CB 3.4Å; L162-S166 PolarHBondContact O-N 3.11Å; L162-S166 PolarHBondContact O-OG 3.38Å
163C98.7Very high98.4Very high0 Ų061.4 Ų61.40%030%0.295CS..Iπ-helixtrans-62.2-52.4176.9-171.90000110.8M4 C100 Y158 G161 S166 L167M4-C163 HydrophobicContact CE-CB 4.17Å; M4-C163 VanDerWaalsContact CE-O 3.22Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.51Å; C100-C163 HydrophobicContact CB-CB 3.95Å; C100-C163 WeakPolarHBondContact CB-SG 3.32Å; C100-C163 PolarHBondContact N-SG 2.72Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.93Å; Y158-C163 HydrophobicContact CD1-CB 4.22Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.29Å; Y158-C163 PolarHBondContact O-N 2.92Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.97Å; G161-C163 VanDerWaalsContact O-N 3.14Å; C163-S166 PolarHBondContact O-N 3.23Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.3Å
164V98.8Very high98.4Very high8 Ų856.5 Ų56.55%0.04827%0.273CS..Hα-helixtrans-65.3-43.1-179.6172.60000111C100 V102 G106 L108 L159 G161 L167 R168C100-V164 HydrophobicContact CB-CG2 4.34Å; V102-V164 HydrophobicContact CG1-CB 4.43Å; V102-V164 HydrophobicContact CG1-CG1 4.03Å; V102-V164 HydrophobicContact CG1-CG2 3.96Å; G106-V164 WeakPolarHBondContact O-CG1 3.5Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.82Å; L108-V164 HydrophobicContact CG-CG2 4.49Å; L159-V164 WeakPolarHBondContact O-CG2 3.4Å; G161-V164 PolarHBondContact O-N 2.8Å; G161-V164 VanDerWaalsContact O-N 3.08Å; V164-L167 PolarHBondContact O-N 2.9Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.24Å; V164-R168 PolarHBondContact O-N 3.36Å
165E98.5Very high98.4Very high122 Ų12255.3 Ų55.357%0.5727%0.266SS*.Hα-helixtrans-60.6-46177.1-70.8174.8-177.300112G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.06Å; G161-E165 PolarHBondContact O-N 3.01Å; E165-R168 PolarHBondContact O-N 2.8Å; E165-R169 PolarHBondContact O-N 3.13Å
166S98.3Very high98.3Very high29 Ų2961.7 Ų61.720%0.20330%0.295CS..Hα-helixtrans-66.2-44.6178.5-56.90000111.2L162 C163 R168 R169 Y170L162-S166 WeakPolarHBondContact O-CB 3.4Å; L162-S166 PolarHBondContact O-N 3.11Å; L162-S166 PolarHBondContact O-OG 3.38Å; C163-S166 PolarHBondContact O-N 3.23Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.01Å; S166-R169 WeakPolarHBondContact O-CB 3.14Å; S166-R169 PolarHBondContact O-N 3.35Å; S166-Y170 VanDerWaalsContact O-CD2 3.24Å; S166-Y170 WeakPolarHBondContact O-CD2 3.4Å; S166-Y170 PolarHBondContact O-N 2.81Å
167L98.8Very high98.1Very high0 Ų058.8 Ų58.80%029%0.289CS..Hα-helixtrans-58.4-46.1176.9174.853000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact SD-CB 4.48Å; V27-L167 HydrophobicContact CG1-CD1 3.59Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; V102-L167 HydrophobicContact CG2-CG 4.21Å; C163-L167 WeakPolarHBondContact O-CB 3.39Å; C163-L167 PolarHBondContact O-N 3.3Å; V164-L167 PolarHBondContact O-N 2.9Å; L167-R169 PolarHBondContact O-N 3.46Å; L167-Y170 PolarHBondContact O-N 3.06Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.38Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 3.25Å
168R98.4Very high98.1Very high117 Ų11755.9 Ų55.944%0.44226%0.264SS..Hα-helixtrans-59.5-44.7175.8-72.8174.8-177.3-175.33.1112.2G106 V164 E165 S166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 2.05Å; G106-R168 PolarHBondContact O-NH2 3.32Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.24Å; V164-R168 PolarHBondContact O-N 3.36Å; E165-R168 PolarHBondContact O-N 2.8Å; S166-R168 VanDerWaalsContact C-N 3.35Å; S166-R168 PolarHBondContact O-N 3.01Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.36Å; R168-L171 PolarHBondContact O-N 3.2Å; R168-E172 PolarHBondContact O-N 3.16Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R98.3Very high98Very high131 Ų13158.1 Ų58.149%0.49428%0.277SS..Hα-helixtrans-59.2-45.6175.4174.2179173.2150.85.1111.3E54 E165 S166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.72Å; E54-R169 IonicContact OE1-NE 3.54Å; E54-R169 PolarHBondContact OE1-NE 2.89Å; E54-R169 IonicContact OE1-NH2 3.8Å; E54-R169 PolarHBondContact OE1-NH2 3.34Å; E54-R169 IonicContact OE2-CZ 3.53Å; E54-R169 VanDerWaalsContact OE2-CZ 3.26Å; E54-R169 IonicContact OE2-NE 3.42Å; E54-R169 IonicContact OE2-NH1 3.51Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.88Å; E165-R169 PolarHBondContact O-N 3.13Å; S166-R169 WeakPolarHBondContact O-CB 3.14Å; S166-R169 PolarHBondContact O-N 3.35Å; L167-R169 PolarHBondContact O-N 3.46Å; R169-E172 PolarHBondContact O-N 3.01Å; R169-N173 VanDerWaalsContact O-CB 3.32Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.46Å; R169-N173 PolarHBondContact O-ND2 3.21Å; R169-N173 PolarHBondContact O-OD1 3.19Å
170Y98.6Very high97.9Very high6 Ų663.6 Ų63.62%0.02430%0.297CS..Hα-helixtrans-66.8-38.1179.8-59.6-25.7000112.5M4 V27 F32 W50 I51 Y58 S166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.57Å; M4-Y170 VanDerWaalsContact SD-CE2 3.57Å; V27-Y170 HydrophobicContact CG2-CD2 4.07Å; F32-Y170 HydrophobicContact CE2-CD2 4.38Å; F32-Y170 AromaticContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CE2-CE2 3.84Å; F32-Y170 HydrophobicContact CZ-CD2 4.43Å; F32-Y170 AromaticContact CZ-CE2 3.99Å; F32-Y170 HydrophobicContact CZ-CE2 3.99Å; W50-Y170 HydrophobicContact CE3-CD1 4.41Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.5Å; W50-Y170 HydrophobicContact CH2-CG 4.22Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.22Å; W50-Y170 AromaticContact CZ3-CG 3.62Å; W50-Y170 HydrophobicContact CZ3-CG 3.62Å; I51-Y170 HydrophobicContact CD1-CD1 3.8Å; I51-Y170 HydrophobicContact CD1-CE1 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.26Å; Y58-Y170 PolarHBondContact OH-OH 2.78Å; Y58-Y170 VanDerWaalsContact OH-OH 3.07Å; S166-Y170 VanDerWaalsContact O-CD2 3.24Å; S166-Y170 WeakPolarHBondContact O-CD2 3.4Å; S166-Y170 PolarHBondContact O-N 2.81Å; L167-Y170 PolarHBondContact O-N 3.06Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.36Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 2.99Å; Y170-N173 PolarHBondContact O-N 2.9Å; Y170-G174 PolarHBondContact O-N 2.87Å; Y170-L178 WeakPolarHBondContact O-CD1 3.33Å
171L98.5Very high97.9Very high15 Ų1560.7 Ų60.78%0.07929%0.289CS..Hα-helixtrans-63.2-37.1174.7-71.3169.9000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.13Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.38Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.45Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.32Å; L167-L171 PolarHBondContact O-N 3.25Å; R168-L171 PolarHBondContact O-N 3.2Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.02Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 PolarHBondContact O-NE2 2.96Å
172E98.3Very high97.9Very high105 Ų10561.4 Ų61.449%0.49129%0.289SS..Hα-helixtrans-70.7-48.4174.2-17955.1-144.200111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.16Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 3.01Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 2.99Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.89Å; E172-K175 WeakPolarHBondContact O-CB 3.21Å; E172-K175 WeakPolarHBondContact O-CG 3.33Å; E172-K175 PolarHBondContact O-N 3.33Å; E172-K175 IonicContact OE1-NZ 3.7Å; E172-K175 PolarHBondContact OE1-NZ 3.15Å
173N98.1Very high97.9Very high53 Ų5359.7 Ų59.728%0.28328%0.283SS..Hα-helixtrans-59.4-39.9179.8-72.8-8.1000112.7W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.4Å; Q53-N173 PolarHBondContact NE2-ND2 3.03Å; Q53-N173 PolarHBondContact NE2-OD1 2.95Å; R169-N173 VanDerWaalsContact O-CB 3.32Å; R169-N173 WeakPolarHBondContact O-CB 3.49Å; R169-N173 PolarHBondContact O-N 3.46Å; R169-N173 PolarHBondContact O-ND2 3.21Å; R169-N173 PolarHBondContact O-OD1 3.19Å; Y170-N173 PolarHBondContact O-N 2.9Å
174G97.9Very high97.9Very high4 Ų460.2 Ų60.24%0.04129%0.287CS..THydrogen-bonded Turntrans-101.513.9-176.400000114.4Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 2.89Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.66Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.84Å; G174-T177 PolarHBondContact O-OG1 2.74Å; G174-L178 PolarHBondContact O-N 3.49Å
175K97.1Very high97.9Very high102 Ų10267.3 Ų67.344%0.44332%0.317SS..Hα-helixtrans-51.3-37.6-168.466.1-174170.4-162.10115.4L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.31Å; L171-K175 WeakPolarHBondContact O-CB 3.44Å; L171-K175 PolarHBondContact O-N 3.02Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.21Å; E172-K175 WeakPolarHBondContact O-CG 3.33Å; E172-K175 PolarHBondContact O-N 3.33Å; E172-K175 IonicContact OE1-NZ 3.7Å; E172-K175 PolarHBondContact OE1-NZ 3.15Å; K175-T177 PolarHBondContact O-N 2.79Å; K175-T177 VanDerWaalsContact O-N 3.15Å; K175-Q179 WeakPolarHBondContact O-CB 3.35Å; K175-Q179 PolarHBondContact O-N 3.42Å
176E95.8Very high97.9Very high159 Ų15963.1 Ų63.174%0.74330%0.3SS*.Hα-helixtrans-62.4-23.8179.6-62.5-174.7169.700113.1G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 2.66Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 3.45Å
177T95.9Very high97.9Very high43 Ų4365.6 Ų65.626%0.26431%0.308SS..Hα-helixtrans-107-64.7178.155.80000110.6G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.53Å; G174-T177 WeakPolarHBondContact O-CA 3.37Å; G174-T177 PolarHBondContact O-N 2.84Å; G174-T177 PolarHBondContact O-OG1 2.74Å; K175-T177 PolarHBondContact O-N 2.79Å; K175-T177 VanDerWaalsContact O-N 3.15Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.02Å; T177-R180 WeakPolarHBondContact O-CB 3.44Å; T177-R180 PolarHBondContact O-N 3.14Å; T177-R238 VanDerWaalsContact CB-NH1 3.32Å; T177-R238 PolarHBondContact O-NH1 2.91Å; T177-R238 PolarHBondContact O-NH2 2.83Å
178L97.1Very high97.9Very high4 Ų466.7 Ų66.72%0.02131%0.314CS..Hα-helixtrans-63.7-29.4-168.3-62.5174.2000114.1V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.09Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.21Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å; Y170-L178 WeakPolarHBondContact O-CD1 3.33Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 3.49Å
179Q96.6Very high97.9Very high110 Ų11062.7 Ų62.751%0.51430%0.303SS..THydrogen-bonded Turntrans-97.811.4178.4-57.7-17636.800112.7L171 K175 T177L171-Q179 PolarHBondContact O-NE2 2.96Å; K175-Q179 WeakPolarHBondContact O-CB 3.35Å; K175-Q179 PolarHBondContact O-N 3.42Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.02Å
180R97.3Very high97.9Very high117 Ų11758.6 Ų58.644%0.44229%0.29SS..  trans-108.5120.2177.8-169.1-175.877.1-141.55.5110.4E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 3.45Å; T177-R180 WeakPolarHBondContact O-CB 3.44Å; T177-R180 PolarHBondContact O-N 3.14Å; R180-D182 IonicContact CZ-OD1 3.52Å; R180-D182 IonicContact CZ-OD2 3.76Å; R180-D182 IonicContact NE-OD1 2.78Å; R180-D182 PolarHBondContact NE-OD1 3.01Å; R180-D182 IonicContact NE-OD2 3.62Å; R180-D182 IonicContact NH2-OD1 3.41Å; R180-D182 PolarHBondContact NH2-OD1 2.94Å; R180-D182 IonicContact NH2-OD2 2.98Å; R180-D182 PolarHBondContact NH2-OD2 3.23Å; R180-Y208 WeakPolarHBondContact O-CD1 3.44Å
181A98.3Very high97.8Very high30 Ų3062.2 Ų62.225%0.24831%0.306CS..  trans-85.6126.8165.800000109.7Y208 E263A181-Y208 CarbonylContact C-O 3.59Å; A181-Y208 VanDerWaalsContact CA-O 3.3Å; A181-Y208 WeakPolarHBondContact CA-O 3.3Å; A181-E263 HydrophobicContact CB-CG 3.96Å; A181-E263 WeakPolarHBondContact CB-OE1 3.42Å
182D98.4Very high97.7Very high35 Ų3566.1 Ų66.119%0.18733%0.333CS..BIsolated β-bridgetrans-98114.3172.8-67-35.5000107.4R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.52Å; R180-D182 IonicContact CZ-OD2 3.76Å; R180-D182 IonicContact NE-OD1 2.78Å; R180-D182 PolarHBondContact NE-OD1 3.01Å; R180-D182 IonicContact NE-OD2 3.62Å; R180-D182 IonicContact NH2-OD1 3.41Å; R180-D182 PolarHBondContact NH2-OD1 2.94Å; R180-D182 IonicContact NH2-OD2 2.98Å; R180-D182 PolarHBondContact NH2-OD2 3.23Å; D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 2.86Å; D182-F207 WeakPolarHBondContact O-CB 3.37Å; D182-Y208 PolarHBondContact N-O 2.88Å; D182-Y208 PolarHBondContact O-N 2.97Å; D182-H262 PolarHBondContact O-CE1 3.3Å; D182-H262 VanDerWaalsContact O-CE1 3.27Å
183P98.6Very high97.5Very high64 Ų6465.6 Ų65.642%0.41633%0.332SS..  trans-70.8150.3-176.526.2-33.4000112.3K185 L265P183-K185 PolarHBondContact O-N 2.68Å; P183-L265 HydrophobicContact CB-CD2 3.94Å; P183-L265 HydrophobicContact CB-CG 4.44Å
184P98.8Very high97.4Very high10 Ų1065.5 Ų65.57%0.06534%0.336CS..  trans-66.9135.3179.328.3-35.5000112T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.15Å; P184-T186 PolarHBondContact O-N 3.34Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.2Å; P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.93Å; P184-H262 HydrophobicContact CG-CB 4Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.23Å
185K98.8Very high97.1Very high157 Ų15772.5 Ų72.568%0.68337%0.372SS*.EExtended strand (participates in β ladder)trans-81.5112163.1-64.3173.2-173.5169.20108P183 L205P183-K185 PolarHBondContact O-N 2.68Å; K185-L205 PolarHBondContact N-O 3.32Å; K185-L205 PolarHBondContact O-N 2.65Å
186T98.8Very high97Very high34 Ų3474.7 Ų74.721%0.20938%0.384CS..EExtended strand (participates in β ladder)trans-111.9139.7-171.354.70000112.7P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.15Å; P184-T186 PolarHBondContact O-N 3.34Å; T186-W203 WeakPolarHBondContact CA-O 3.35Å; T186-A204 HydrophobicContact CG2-CB 4.36Å; T186-V260 HydrophobicContact CG2-CB 4.3Å; T186-V260 HydrophobicContact CG2-CG1 4.05Å; T186-V260 HydrophobicContact CG2-CG2 3.95Å; T186-L269 HydrophobicContact CG2-CD1 4.27Å; T186-L271 WeakPolarHBondContact OG1-CD2 3.5Å
187H98.6Very high97Very high81 Ų8171.5 Ų71.538%0.37537%0.369SS..EExtended strand (participates in β ladder)trans-155.4161.1171.563.5-76.9000110.4W203H187-W203 VanDerWaalsContact CE1-CB 3.46Å; H187-W203 WeakPolarHBondContact CE1-CB 3.22Å; H187-W203 AromaticContact CE1-CD1 3.99Å; H187-W203 AromaticContact CE1-CG 3.74Å; H187-W203 PolarHBondContact N-O 2.92Å; H187-W203 AromaticContact NE2-CD1 3.54Å; H187-W203 AromaticContact NE2-CG 3.75Å; H187-W203 PolarHBondContact O-N 2.7Å
188V98.8Very high97.1Very high23 Ų2369.7 Ų69.714%0.13936%0.358CS..EExtended strand (participates in β ladder)trans-111.2130.6175.7-179.30000108.9L200 R201 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.49Å; V188-R201 CarbonylContact C-O 3.57Å; V188-R201 WeakPolarHBondContact CA-O 3.35Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; V188-W273 HydrophobicContact CG1-CB 3.92Å
189T98.4Very high97.1Very high33 Ų3370.5 Ų70.520%0.20236%0.363CS..EExtended strand (participates in β ladder)trans-106.9149.8171.265.40000110.6H191 L200 R201 W203T189-H191 WeakPolarHBondContact CB-NE2 3.39Å; T189-H191 PolarHBondContact OG1-NE2 3.02Å; T189-L200 WeakPolarHBondContact O-CA 3.4Å; T189-R201 PolarHBondContact N-O 3.17Å; T189-R201 PolarHBondContact O-N 3.23Å; T189-W203 PolarHBondContact OG1-NE1 3.23Å
190H97.9Very high97.3Very high46 Ų4665.3 Ų65.321%0.21334%0.339CS..EExtended strand (participates in β ladder)trans-121.7124.9-177.4170.5-81.9000109.8V198 T199 L200 E253 W273H190-V198 WeakPolarHBondContact NE2-CB 3.31Å; H190-V198 WeakPolarHBondContact NE2-CG1 3.35Å; H190-T199 WeakPolarHBondContact CA-O 3.26Å; H190-L200 HydrophobicContact CB-CD2 4.21Å; H190-E253 IonicContact NE2-OE1 3.98Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CD2-CD2 3.8Å; H190-W273 AromaticContact CD2-CE2 3.8Å; H190-W273 AromaticContact CD2-CE3 3.78Å; H190-W273 AromaticContact CD2-CH2 3.74Å; H190-W273 AromaticContact CD2-CZ2 3.78Å; H190-W273 AromaticContact CD2-CZ3 3.75Å; H190-W273 AromaticContact CG-CE2 3.61Å; H190-W273 AromaticContact CG-CZ2 3.65Å; H190-W273 AromaticContact ND1-CZ2 3.93Å; H190-W273 AromaticContact NE2-CH2 3.78Å; H190-W273 AromaticContact NE2-CZ3 3.95Å
191H96.8Very high97.3Very high81 Ų8162.4 Ų62.438%0.37533%0.328SS..EExtended strand (participates in β ladder)trans-130.7108.3-177.7-56.3-74.1000110.4T189 I193 V198 T199 R201T189-H191 WeakPolarHBondContact CB-NE2 3.39Å; T189-H191 PolarHBondContact OG1-NE2 3.02Å; H191-I193 PolarHBondContact O-N 3.4Å; H191-V198 CarbonylContact O-C 3.58Å; H191-V198 WeakPolarHBondContact O-CA 3.46Å; H191-T199 PolarHBondContact N-O 3.18Å; H191-T199 PolarHBondContact O-N 3.19Å; H191-R201 PolarHBondContact NE2-NH1 2.86Å
192P95.8Very high97.3Very high97 Ų9761 Ų6163%0.6332%0.316SS*.EExtended strand (participates in β ladder)trans-59.5131.5173.3-2232.7000111.5
193I94.6Very high97.4Very high94 Ų9461.6 Ų61.648%0.48232%0.316SS..  trans-100.3-45172.8-59.6162.2000109.5H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.4Å; I193-E197 HydrophobicContact CB-CB 4.5Å; I193-E197 PolarHBondContact N-O 3.16Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.39Å; I193-T199 WeakPolarHBondContact CG1-OG1 3.41Å; I193-V247 HydrophobicContact CD1-CB 4.49Å; I193-V247 HydrophobicContact CD1-CG1 3.88Å; I193-V247 HydrophobicContact CD1-CG2 3.9Å
194S94.8Very high97.4Very high52 Ų5258.6 Ų58.636%0.36430%0.296SS..SBendtrans-146.9-178.8177.873.10000110.3H196 E197S194-H196 PolarHBondContact O-N 3.03Å; S194-H196 PolarHBondContact OG-N 3.27Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 2.81Å; S194-E197 VanDerWaalsContact N-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.25Å
195D92.4Very high97.4Very high151 Ų15160.8 Ų60.881%0.80731%0.307SS*.SBendtrans-62.1-19.6172.8-65.7-22.7000112.6S250D195-S250 PolarHBondContact O-OG 2.95Å; D195-S250 VanDerWaalsContact O-OG 3.09Å
196H94.8Very high97.4Very high147 Ų14754.4 Ų54.468%0.68129%0.286SS*.SBendtrans-108.6-15-174.2-57-53.4000114.2S194 P249 S250S194-H196 PolarHBondContact O-N 3.03Å; S194-H196 PolarHBondContact OG-N 3.27Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.39Å; H196-S250 PolarHBondContact O-N 2.78Å; H196-S250 PolarHBondContact O-OG 2.98Å
197E96.3Very high97.4Very high93 Ų9352.8 Ų52.844%0.43528%0.276SS..EExtended strand (participates in β ladder)trans-141.1141.3-170.8-67.7-178.5152.200112.5I193 S194 V247 V248 S250I193-E197 HydrophobicContact CB-CB 4.5Å; I193-E197 PolarHBondContact N-O 3.16Å; S194-E197 PolarHBondContact N-O 2.81Å; S194-E197 VanDerWaalsContact N-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.25Å; E197-V247 HydrophobicContact CB-CG1 3.98Å; E197-V247 HydrophobicContact CG-CG1 4.19Å; E197-V248 WeakPolarHBondContact CA-O 3.38Å; E197-S250 PolarHBondContact N-OG 3.3Å
198V97.4Very high97.4Very high5 Ų549.1 Ų49.13%0.0326%0.259CS..EExtended strand (participates in β ladder)trans-132.6147.2176.5-49.90000109.6H190 H191 V248 E253H190-V198 WeakPolarHBondContact NE2-CB 3.31Å; H190-V198 WeakPolarHBondContact NE2-CG1 3.35Å; H191-V198 CarbonylContact O-C 3.58Å; H191-V198 WeakPolarHBondContact O-CA 3.46Å; V198-V248 HydrophobicContact CG2-CG2 3.34Å; V198-V248 PolarHBondContact N-O 3.09Å; V198-V248 PolarHBondContact O-N 3.43Å; V198-E253 HydrophobicContact CG2-CG 3.84Å
199T98.4Very high97.3Very high21 Ų2148.7 Ų48.713%0.12926%0.257CS..EExtended strand (participates in β ladder)trans-91123.8169.1-53.60000109.7H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.26Å; H191-T199 PolarHBondContact N-O 3.18Å; H191-T199 PolarHBondContact O-N 3.19Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.39Å; I193-T199 WeakPolarHBondContact CG1-OG1 3.41Å; T199-A245 HydrophobicContact CG2-CB 3.92Å; T199-V246 WeakPolarHBondContact CA-O 3.49Å
200L98.7Very high97.3Very high0 Ų048 Ų480%025%0.254CS..EExtended strand (participates in β ladder)trans-95.9123.7163-60.7-177000108.8V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.49Å; T189-L200 WeakPolarHBondContact O-CA 3.4Å; H190-L200 HydrophobicContact CB-CD2 4.21Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.74Å; L200-W216 HydrophobicContact CB-CZ3 4.43Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.16Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.61Å; L200-V246 PolarHBondContact O-N 2.81Å; L200-V248 HydrophobicContact CD1-CG1 4.13Å; L200-V248 HydrophobicContact CD1-CG2 4Å; L200-V248 HydrophobicContact CG-CG1 4.3Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; L200-E253 HydrophobicContact CD1-CB 4.14Å; L200-E253 HydrophobicContact CD2-CB 4.45Å; L200-E253 HydrophobicContact CD2-CG 4.3Å; L200-Y256 HydrophobicContact CD1-CG 4.49Å; L200-W273 HydrophobicContact CD2-CB 3.93Å; L200-W273 HydrophobicContact CD2-CG 4.21Å
201R98.8Very high97.4Very high56 Ų5652.7 Ų52.721%0.21128%0.276CS..EExtended strand (participates in β ladder)trans-119.1117.7176.8-176.1179.3-66.1117.4-0.1110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.57Å; V188-R201 WeakPolarHBondContact CA-O 3.35Å; T189-R201 PolarHBondContact N-O 3.17Å; T189-R201 PolarHBondContact O-N 3.23Å; H191-R201 PolarHBondContact NE2-NH1 2.86Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.12Å; R201-A245 HydrophobicContact CG-CB 4.18Å
202C98.8Very high97.5Very high0 Ų049.4 Ų49.40%026%0.262CS..EExtended strand (participates in β ladder)trans-90.7121.9174.4-172.40000109.9W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.67Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.34Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.44Å; C202-A244 PolarHBondContact N-O 2.85Å; C202-A244 PolarHBondContact O-N 3.36Å; C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.49Å; C202-C258 WeakPolarHBondContact SG-CB 3.45Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.83Å
203W98.8Very high97.6Very high49 Ų4947.5 Ų47.519%0.18625%0.248CC..EExtended strand (participates in β ladder)trans-103.2142.1179.4-70.890.1000111T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.35Å; H187-W203 VanDerWaalsContact CE1-CB 3.46Å; H187-W203 WeakPolarHBondContact CE1-CB 3.22Å; H187-W203 AromaticContact CE1-CD1 3.99Å; H187-W203 AromaticContact CE1-CG 3.74Å; H187-W203 PolarHBondContact N-O 2.92Å; H187-W203 AromaticContact NE2-CD1 3.54Å; H187-W203 AromaticContact NE2-CG 3.75Å; H187-W203 PolarHBondContact O-N 2.7Å; T189-W203 PolarHBondContact OG1-NE1 3.23Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.95Å; W203-W243 HydrophobicContact CE3-CG 4.24Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.6Å; W203-W243 HydrophobicContact CH2-CG 4.26Å; W203-W243 HydrophobicContact CZ2-CG 4.5Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.45Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.45Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å
204A98.9Very high97.8Very high0 Ų043.4 Ų43.40%023%0.227CC..EExtended strand (participates in β ladder)trans-125.6123.5161.700000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.36Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.84Å; A204-F207 WeakPolarHBondContact O-CE1 3.5Å; A204-I212 HydrophobicContact CB-CD1 3.63Å; A204-L214 HydrophobicContact CB-CD1 3.91Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.41Å; A204-K242 PolarHBondContact N-O 3.39Å; A204-K242 PolarHBondContact O-N 3Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98Very high56 Ų5642.8 Ų42.829%0.29322%0.221SC..EExtended strand (participates in β ladder)trans-130.6148.9-174.9-59.1176.8000111.1K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.32Å; K185-L205 PolarHBondContact O-N 2.65Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.38Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.42Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å
206G98.5Very high98.3Very high24 Ų2435.7 Ų35.725%0.24718%0.183CC..EExtended strand (participates in β ladder)trans70.926.9167.600000114.1T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.11Å; G206-F240 PolarHBondContact N-O 2.81Å
207F98.8Very high98.4Very high0 Ų030.6 Ų30.60%016%0.16CC..EExtended strand (participates in β ladder)trans-98.8152.2-178.859.7-89.1000112.8D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 2.86Å; D182-F207 WeakPolarHBondContact O-CB 3.37Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.2Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.84Å; A204-F207 WeakPolarHBondContact O-CE1 3.5Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 3.42Å; F207-P209 WeakPolarHBondContact CD2-O 3.26Å; F207-I212 HydrophobicContact CD1-CD1 3.84Å; F207-I212 HydrophobicContact CD2-CB 4.27Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CE1-CD1 3.77Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.93Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.61Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.59Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.02Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.19Å; F207-F240 HydrophobicContact CD2-CB 3.9Å; F207-F240 HydrophobicContact CE1-CB 4.24Å; F207-F240 WeakPolarHBondContact CE1-O 3.3Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 2.02Å; F207-F240 PolarHBondContact O-N 2.84Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.89Å; F207-H262 AromaticContact CD2-NE2 3.85Å
208Y98.6Very high98.5Very high3 Ų329.6 Ų29.61%0.01215%0.152CC..BIsolated β-bridgetrans-148.1137171.5177.5-82.8000108.5D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.78Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.43Å; T30-Y208 PolarHBondContact OG1-OH 2.67Å; R180-Y208 WeakPolarHBondContact O-CD1 3.44Å; A181-Y208 CarbonylContact C-O 3.59Å; A181-Y208 VanDerWaalsContact CA-O 3.3Å; A181-Y208 WeakPolarHBondContact CA-O 3.3Å; D182-Y208 PolarHBondContact N-O 2.88Å; D182-Y208 PolarHBondContact O-N 2.97Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.03Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; Y208-H262 PolarHBondContact O-CE1 3.47Å
209P98.4Very high98.5Very high15 Ų1534.2 Ų34.210%0.09718%0.176CC..SBendcis-71.5179-0.930.4-37.1000112.7D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CA 3.45Å; D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; F207-P209 WeakPolarHBondContact CD2-O 3.26Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.04Å; P209-H262 PolarHBondContact O-NE2 2.9Å; P209-E263 WeakPolarHBondContact CD-OE1 3.24Å; P209-E263 VanDerWaalsContact CG-CD 3.4Å; P209-E263 HydrophobicContact CG-CG 3.82Å; P209-E263 WeakPolarHBondContact CG-OE1 3.47Å
210A98.4Very high98.3Very high18 Ų1835.4 Ų35.415%0.14919%0.193CC..SBendtrans-69-25.3-175.100000114D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.33Å; D29-A210 PolarHBondContact OD2-N 2.93Å; A210-I212 PolarHBondContact O-N 2.83Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; A210-F240 HydrophobicContact CB-CD1 3.74Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.66Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.79Å; A210-F240 HydrophobicContact CB-CZ 3.65Å
211E98.4Very high98.2Very high145 Ų14542.4 Ų42.468%0.67823%0.226SC*.  trans-64119.4179.7-173.656.4-141.700110.2P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.04Å; E211-H262 PolarHBondContact O-CD2 3.01Å; E211-H262 VanDerWaalsContact O-CD2 3.23Å
212I98.6Very high98.1Very high12 Ų1244.2 Ų44.26%0.06224%0.24CC..  trans-155.5143.2-178-161.9172.6000109.6P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.63Å; F207-I212 HydrophobicContact CD1-CD1 3.84Å; F207-I212 HydrophobicContact CD2-CB 4.27Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CE1-CD1 3.77Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.78Å; F207-I212 HydrophobicContact CE2-CD1 3.93Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.61Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.16Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.59Å; A210-I212 PolarHBondContact O-N 2.83Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.59Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.64Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.1Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.14Å
213T98.6Very high98Very high57 Ų5745.5 Ų45.535%0.3525%0.246SC..EExtended strand (participates in β ladder)trans-113.5124.1172.8-61.60000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.98Å; T213-V260 WeakPolarHBondContact O-CA 3.42Å; T213-Q261 PolarHBondContact N-O 2.93Å; T213-Q261 PolarHBondContact O-N 3.15Å
214L98.5Very high97.8Very high7 Ų748.3 Ų48.34%0.03727%0.268CS..EExtended strand (participates in β ladder)trans-119.9120.8172.7-87.568.9000108.2A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.91Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.59Å; I212-L214 HydrophobicContact CG1-CD1 3.65Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; L214-L229 HydrophobicContact CB-CD1 4.28Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.43Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; L214-H259 WeakPolarHBondContact CA-O 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.35Å
215T98.4Very high97.5Very high40 Ų4057.4 Ų57.425%0.24531%0.311CS..EExtended strand (participates in β ladder)trans-132.1147.1176.757.90000111.4T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.98Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; T215-H259 PolarHBondContact N-O 3.17Å; T215-H259 PolarHBondContact O-N 2.88Å
216W98.6Very high97.3Very high2 Ų260.1 Ų60.11%0.00833%0.326CS..EExtended strand (participates in β ladder)trans-101.9137.1168.1-83104.7000109.8V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.23Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.74Å; L200-W216 HydrophobicContact CB-CZ3 4.43Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.16Å; L200-W216 HydrophobicContact CG-CH2 4.49Å; C202-W216 HydrophobicContact CB-CZ2 3.67Å; W216-Q223 HydrophobicContact CB-CB 4.37Å; W216-Q223 PolarHBondContact O-N 2.7Å; W216-A244 PolarHBondContact NE1-O 3.04Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.7Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; W216-T257 WeakPolarHBondContact CA-O 3.42Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å
217Q98.5Very high97.2Very high39 Ų3960.1 Ų60.118%0.18232%0.321CS..EExtended strand (participates in β ladder)trans-119.4144.4171.1-69.8-174.2-10.300110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 WeakPolarHBondContact CA-O 3.3Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.62Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.33Å; Q217-T257 PolarHBondContact N-O 2.87Å; Q217-T257 PolarHBondContact O-N 3.32Å; Q217-H259 PolarHBondContact OE1-CE1 3.08Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å
218R98.1Very high97.2Very high73 Ų7365.7 Ų65.728%0.27535%0.347SS..EExtended strand (participates in β ladder)trans-115.6119.5167.6-176-171-174178.30.8108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.26Å; R218-E221 PolarHBondContact N-O 3.11Å; R218-E221 PolarHBondContact O-N 2.79Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 3.78Å; R218-E252 IonicContact NE-OE2 3.26Å; R218-E252 IonicContact NH2-OE1 3.9Å; R218-E252 IonicContact NH2-OE2 2.65Å; R218-E252 PolarHBondContact NH2-OE2 3.22Å; R218-R255 WeakPolarHBondContact CA-O 3.48Å; R218-R255 HydrophobicContact CG-CB 4.43Å; R218-Y256 HydrophobicContact CB-CD1 4.06Å; R218-Y256 HydrophobicContact CB-CE1 3.81Å; R218-Y256 WeakPolarHBondContact CD-OH 3.46Å; R218-Y256 HydrophobicContact CG-CD1 4.44Å; R218-Y256 HydrophobicContact CG-CD2 4.44Å; R218-Y256 HydrophobicContact CG-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CE2 3.98Å
219D96.6Very high97.1Very high101 Ų10169.8 Ų69.854%0.5437%0.368SS..THydrogen-bonded Turntrans51.128.8-175.4-53.1-49.4000114.1R255D219-R255 PolarHBondContact N-O 3.19Å; D219-R255 WeakPolarHBondContact OD1-CB 3.4Å; D219-R255 IonicContact OD1-NE 3.57Å; D219-R255 PolarHBondContact OD1-NE 3.1Å; D219-R255 IonicContact OD2-CZ 2.73Å; D219-R255 IonicContact OD2-NE 3.45Å; D219-R255 PolarHBondContact OD2-NE 2.97Å; D219-R255 IonicContact OD2-NH2 3.71Å; D219-R255 PolarHBondContact OD2-NH2 2.85Å
220G93.8Very high97.1Very high47 Ų4770.6 Ų70.649%0.48537%0.373SS..THydrogen-bonded Turntrans91.4-1.5-177.800000115.6R218R218-G220 PolarHBondContact O-N 3.26Å
221E97.3Very high97.1Very high146 Ų14677.9 Ų77.968%0.68240%0.404SS*.EExtended strand (participates in β ladder)trans-99.4129177.5-63.1-171.7170.400112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 WeakPolarHBondContact CA-O 3.3Å; R218-E221 PolarHBondContact N-O 3.11Å; R218-E221 PolarHBondContact O-N 2.79Å; E221-Q223 PolarHBondContact O-NE2 2.68Å
222D97.1Very high97.1Very high94 Ų9473.2 Ų73.250%0.50339%0.386SS..EExtended strand (participates in β ladder)trans-62133.3-179.3-71.8-17.6000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.62Å
223Q96.8Very high97.1Very high28 Ų2877 Ų7713%0.13140%0.399CS..  trans-103.141.8-177.3-57.5-61-73.200112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.37Å; W216-Q223 PolarHBondContact O-N 2.7Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 2.68Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.9Å; Q223-D226 PolarHBondContact O-N 3.28Å; Q223-T227 WeakPolarHBondContact O-CB 3.45Å; Q223-T227 PolarHBondContact O-N 3Å; Q223-T227 PolarHBondContact O-OG1 2.97Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.41Å
224T93.4Very high97.1Very high108 Ų10878.8 Ų78.866%0.66341%0.412SS*.THydrogen-bonded Turntrans-59.4-36.2-169.8-48.80000113.9
225Q94.1Very high97Very high191 Ų19180.9 Ų80.989%0.89343%0.43SS*.THydrogen-bonded Turntrans-75.4-30.9-179.3-66.5-173.2-2.900112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.9Å
226D93Very high96.9Very high113 Ų11382.6 Ų82.660%0.60446%0.456SS*.THydrogen-bonded Turntrans-95.8-1.7-176.7-55.6-58.6000112.7Q223Q223-D226 PolarHBondContact O-N 3.28Å
227T97.2Very high96.8Very high24 Ų2487.7 Ų87.715%0.14748%0.483CS..  trans-90.9119.6179.5-62.40000110.7Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.45Å; Q223-T227 PolarHBondContact O-N 3Å; Q223-T227 PolarHBondContact O-OG1 2.97Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.42Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.49Å
228E98Very high96.7Very high116 Ų11688.8 Ų88.854%0.54249%0.486SS..EExtended strand (participates in β ladder)trans-75.6110.4162.6-172.6-175-172.900108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.3Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.22Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; E228-A245 HydrophobicContact CB-CB 4.48Å; E228-A245 PolarHBondContact N-O 2.98Å; E228-A245 PolarHBondContact O-N 3.5Å
229L98Very high96.7Very high89 Ų8986.1 Ų86.147%0.46648%0.477SS..EExtended strand (participates in β ladder)trans-116.8117.4-179.4-172.368.6000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.28Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.83Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
230V97.9Very high96.8Very high33 Ų3382.6 Ų82.620%0.246%0.458CS..PPolyproline II helixtrans-81.6154176-64.90000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.2Å; V230-K242 PolarHBondContact O-NZ 3.48Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.83Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.46Å; V230-W243 WeakPolarHBondContact CG2-O 3.4Å; V230-W243 PolarHBondContact N-O 2.99Å
231E98.1Very high97Very high171 Ų17182.6 Ų82.680%0.79945%0.445SS*.PPolyproline II helixtrans-55.8145.4166.9-69-174.2174.300111.1R233E231-R233 PolarHBondContact O-N 3.09Å
232T98.6Very high97.1Very high47 Ų4776.8 Ų76.829%0.28842%0.417SS..PPolyproline II helixtrans-66.7128.6172.6-57.10000108.2F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.93Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; T232-K242 WeakPolarHBondContact OG1-CD 3.4Å; T232-K242 PolarHBondContact OG1-NZ 2.92Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
233R98.4Very high97.2Very high91 Ų9173.4 Ų73.434%0.34340%0.397SS..EExtended strand (participates in β ladder)trans-127.1144.9-173.268.3-169-177.1-157.7-1.5111.6E231 F240 Q241E231-R233 PolarHBondContact O-N 3.09Å; R233-F240 WeakPolarHBondContact O-CA 3.28Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 2.97Å; R233-Q241 VanDerWaalsContact NE-NE2 3.17Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 2.9Å
234P98.3Very high97.3Very high95 Ų9572 Ų7262%0.61739%0.391SS*.EExtended strand (participates in β ladder)trans-69.8145.2179.429.3-35000111.1F240P234-F240 HydrophobicContact CB-CE1 4.35Å
235A97.8Very high97.5Very high50 Ų5067 Ų6741%0.41336%0.36SS..  trans-89.4-15.4172.600000113D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.45Å; A235-T239 WeakPolarHBondContact CB-O 3.33Å; A235-T239 WeakPolarHBondContact CB-OG1 2.93Å; A235-T239 PolarHBondContact N-O 3.46Å
236G96.1Very high97.7Very high77 Ų7758.1 Ų58.179%0.79432%0.319SS*.SBendtrans94.2-4.418000000114.6
237D96.1Very high98Very high109 Ų10956.3 Ų56.358%0.58331%0.312SS*.SBendtrans-116.231.1-179.665.1-3.1000112A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.45Å; D237-T239 PolarHBondContact O-N 2.81Å; D237-T239 WeakPolarHBondContact OD1-CB 3.24Å; D237-T239 PolarHBondContact OD1-N 2.99Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 3.32Å
238R95.9Very high98Very high61 Ų6155.2 Ų55.223%0.2331%0.305CS..SBendtrans75.5-21.9-169.4-174.5-176.3176.2-133.3-11.1115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 2.87Å; T177-R238 VanDerWaalsContact CB-NH1 3.32Å; T177-R238 PolarHBondContact O-NH1 2.91Å; T177-R238 PolarHBondContact O-NH2 2.83Å; Y208-R238 HydrophobicContact CD2-CG 3.85Å; Y208-R238 HydrophobicContact CE2-CG 4.03Å
239T98.4Very high97.9Very high17 Ų1751.9 Ų51.910%0.10429%0.294CS..  trans-85.7169.3-177.975.30000112.9G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.11Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.02Å; A235-T239 WeakPolarHBondContact CB-O 3.33Å; A235-T239 WeakPolarHBondContact CB-OG1 2.93Å; A235-T239 PolarHBondContact N-O 3.46Å; D237-T239 PolarHBondContact O-N 2.81Å; D237-T239 WeakPolarHBondContact OD1-CB 3.24Å; D237-T239 PolarHBondContact OD1-N 2.99Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 3.32Å
240F98.8Very high97.8Very high28 Ų2850.1 Ų50.112%0.12329%0.289CS..EExtended strand (participates in β ladder)trans-119.5162.9179.9-64.2-89000111.6D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.78Å; G206-F240 PolarHBondContact N-O 2.81Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.19Å; F207-F240 HydrophobicContact CD2-CB 3.9Å; F207-F240 HydrophobicContact CE1-CB 4.24Å; F207-F240 WeakPolarHBondContact CE1-O 3.3Å; F207-F240 HydrophobicContact CE2-CB 3.44Å; F207-F240 VanDerWaalsContact CE2-CB 3.44Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 2.02Å; F207-F240 PolarHBondContact O-N 2.84Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; A210-F240 HydrophobicContact CB-CD1 3.74Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.66Å; A210-F240 HydrophobicContact CB-CE2 3.68Å; A210-F240 HydrophobicContact CB-CG 3.79Å; A210-F240 HydrophobicContact CB-CZ 3.65Å; T232-F240 HydrophobicContact CG2-CB 3.83Å; T232-F240 HydrophobicContact CG2-CD1 3.93Å; T232-F240 HydrophobicContact CG2-CG 4.16Å; R233-F240 WeakPolarHBondContact O-CA 3.28Å; P234-F240 HydrophobicContact CB-CE1 4.35Å
241Q98.7Very high97.7Very high47 Ų4751.8 Ų51.822%0.2231%0.313CS..EExtended strand (participates in β ladder)trans-139.7146.7173.745.1167-19.200110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.41Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å; R233-Q241 HydrophobicContact CG-CG 3.57Å; R233-Q241 PolarHBondContact N-O 2.97Å; R233-Q241 VanDerWaalsContact NE-NE2 3.17Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 2.9Å
242K98.8Very high97.7Very high23 Ų2346.1 Ų46.110%0.129%0.286CS..EExtended strand (participates in β ladder)trans-150.7154.1176.6-162.7-177-171.469.50108.9A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.39Å; A204-K242 PolarHBondContact O-N 3Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.64Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.43Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.2Å; V230-K242 PolarHBondContact O-NZ 3.48Å; T232-K242 WeakPolarHBondContact OG1-CD 3.4Å; T232-K242 PolarHBondContact OG1-NZ 2.92Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
243W98.7Very high97.6Very high23 Ų2345 Ų459%0.08728%0.278CS..EExtended strand (participates in β ladder)trans-142.4156.116860.2-99000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.34Å; C202-W243 VanDerWaalsContact O-CB 3.24Å; C202-W243 WeakPolarHBondContact O-CB 3.44Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.95Å; W203-W243 HydrophobicContact CE3-CG 4.24Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.6Å; W203-W243 HydrophobicContact CH2-CG 4.26Å; W203-W243 HydrophobicContact CZ2-CG 4.5Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.45Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.45Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å; E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.3Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.22Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.17Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.83Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.46Å; V230-W243 WeakPolarHBondContact CG2-O 3.4Å; V230-W243 PolarHBondContact N-O 2.99Å; W243-A245 HydrophobicContact CE3-CB 3.89Å; W243-A245 HydrophobicContact CZ3-CB 3.59Å
244A98.6Very high97.6Very high0 Ų045.9 Ų45.90%029%0.286CS..EExtended strand (participates in β ladder)trans-128.3132.5173.700000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.85Å; C202-A244 PolarHBondContact O-N 3.36Å; L214-A244 HydrophobicContact CB-CB 4.06Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; W216-A244 PolarHBondContact NE1-O 3.04Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; E228-A244 CarbonylContact O-C 3.55Å; E228-A244 WeakPolarHBondContact O-CA 3.44Å; L229-A244 HydrophobicContact CD1-CB 3.63Å
245A98.6Very high97.6Very high2 Ų245.9 Ų45.92%0.01727%0.273CS..EExtended strand (participates in β ladder)trans-126.9146.7179.800000112.2T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.92Å; L200-A245 CarbonylContact O-C 3.53Å; L200-A245 WeakPolarHBondContact O-CA 3.16Å; R201-A245 HydrophobicContact CB-CB 4.12Å; R201-A245 HydrophobicContact CG-CB 4.18Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.42Å; E228-A245 HydrophobicContact CB-CB 4.48Å; E228-A245 PolarHBondContact N-O 2.98Å; E228-A245 PolarHBondContact O-N 3.5Å; W243-A245 HydrophobicContact CE3-CB 3.89Å; W243-A245 HydrophobicContact CZ3-CB 3.59Å
246V98.4Very high97.6Very high4 Ų444 Ų442%0.02426%0.255CS..EExtended strand (participates in β ladder)trans-131.5144.2172.9-72.90000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.49Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.61Å; L200-V246 PolarHBondContact O-N 2.81Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.7Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.43Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.49Å; V246-V248 HydrophobicContact CB-CG1 4.25Å; V246-V248 HydrophobicContact CG2-CG1 3.7Å; V246-Y256 HydrophobicContact CG2-CD1 4.04Å; V246-Y256 HydrophobicContact CG2-CE1 4.42Å
247V98.2Very high97.7Very high76 Ų7640.6 Ų40.646%0.46122%0.22SC..EExtended strand (participates in β ladder)trans-87.8127.1167.8-1800000107.5I193 E197I193-V247 HydrophobicContact CD1-CB 4.49Å; I193-V247 HydrophobicContact CD1-CG1 3.88Å; I193-V247 HydrophobicContact CD1-CG2 3.9Å; E197-V247 HydrophobicContact CB-CG1 3.98Å; E197-V247 HydrophobicContact CG-CG1 4.19Å
248V97Very high97.8Very high0 Ų035.4 Ų35.40%019%0.192CC..EExtended strand (participates in β ladder)trans-128.5148.6-175.9-47.90000110.4E197 V198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.38Å; V198-V248 HydrophobicContact CG2-CG2 3.34Å; V198-V248 PolarHBondContact N-O 3.09Å; V198-V248 PolarHBondContact O-N 3.43Å; L200-V248 HydrophobicContact CD1-CG1 4.13Å; L200-V248 HydrophobicContact CD1-CG2 4Å; L200-V248 HydrophobicContact CG-CG1 4.3Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; V246-V248 HydrophobicContact CB-CG1 4.25Å; V246-V248 HydrophobicContact CG2-CG1 3.7Å; V248-E253 HydrophobicContact CG2-CG 4.08Å; V248-Y256 HydrophobicContact CB-CD2 3.99Å; V248-Y256 HydrophobicContact CB-CE1 4.41Å; V248-Y256 HydrophobicContact CB-CE2 3.63Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.68Å; V248-Y256 HydrophobicContact CG1-CE1 3.52Å; V248-Y256 HydrophobicContact CG1-CE2 3.57Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; V248-Y256 VanDerWaalsContact CG1-CZ 3.46Å
249P97.3Very high98Very high47 Ų4734.2 Ų34.231%0.30519%0.189SC..EExtended strand (participates in β ladder)trans-62.8139.1172.9-20.732.6000111.6H196 G251 E252H196-P249 CarbonylContact O-C 3.55Å; H196-P249 WeakPolarHBondContact O-CA 3.39Å; P249-G251 PolarHBondContact O-N 3.29Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.48Å; P249-E252 PolarHBondContact O-N 3.41Å
250S96Very high98Very high52 Ų5233.4 Ų33.436%0.36418%0.184SC..THydrogen-bonded Turntrans-55.1127.6173.7-61.60000110.7D195 H196 E197D195-S250 PolarHBondContact O-OG 2.95Å; D195-S250 VanDerWaalsContact O-OG 3.09Å; H196-S250 PolarHBondContact O-N 2.78Å; H196-S250 PolarHBondContact O-OG 2.98Å; E197-S250 PolarHBondContact N-OG 3.3Å
251G95.6Very high98Very high67 Ų6737.2 Ų37.269%0.69120%0.202SC*.THydrogen-bonded Turntrans90-5.1-17800000115.1P249 E253P249-G251 PolarHBondContact O-N 3.29Å; G251-E253 WeakPolarHBondContact CA-OE2 3.34Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.04Å; G251-E253 PolarHBondContact N-OE2 2.92Å
252E97.4Very high98Very high53 Ų5335.7 Ų35.725%0.24820%0.195CC..  trans-101.35175.6-66.7-161.1-163.200113.9R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.78Å; R218-E252 IonicContact NE-OE2 3.26Å; R218-E252 IonicContact NH2-OE1 3.9Å; R218-E252 IonicContact NH2-OE2 2.65Å; R218-E252 PolarHBondContact NH2-OE2 3.22Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.48Å; P249-E252 PolarHBondContact O-N 3.41Å; E252-Q254 PolarHBondContact O-N 2.85Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; E252-R255 VanDerWaalsContact CD-NH1 3.27Å; E252-R255 VanDerWaalsContact O-CB 3.3Å; E252-R255 WeakPolarHBondContact O-CB 3.45Å; E252-R255 PolarHBondContact O-N 2.96Å; E252-R255 IonicContact OE1-NH1 2.8Å; E252-R255 IonicContact OE2-CZ 3.93Å; E252-R255 IonicContact OE2-NE 3.86Å; E252-R255 IonicContact OE2-NH1 3.72Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E252-Y256 HydrophobicContact CB-CE2 4.43Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å
253E97.2Very high97.9Very high23 Ų2340.9 Ų40.911%0.10722%0.219CC..G310 helixtrans-58-35-168.8-56.183.7175.700112.7H190 V198 L200 V248 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.98Å; V198-E253 HydrophobicContact CG2-CG 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.14Å; L200-E253 HydrophobicContact CD2-CB 4.45Å; L200-E253 HydrophobicContact CD2-CG 4.3Å; V248-E253 HydrophobicContact CG2-CG 4.08Å; G251-E253 WeakPolarHBondContact CA-OE2 3.34Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.04Å; G251-E253 PolarHBondContact N-OE2 2.92Å; E253-R255 PolarHBondContact O-N 3.3Å; E253-Y256 PolarHBondContact O-N 2.91Å; E253-Y256 VanDerWaalsContact O-N 3.09Å; E253-W273 HydrophobicContact CB-CE3 3.62Å; E253-W273 HydrophobicContact CB-CZ3 4.09Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.81Å
254Q97.3Very high97.9Very high110 Ų11040.8 Ų40.851%0.51423%0.226SC..G310 helixtrans-70.7-17-179.4-64.7-58-45.600114.2E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 2.85Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; Q254-Y256 PolarHBondContact O-N 2.86Å; Q254-R272 PolarHBondContact O-NE 3.48Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; Q254-W273 PolarHBondContact NE2-O 3.09Å
255R97.9Very high97.9Very high95 Ų9542 Ų4236%0.35823%0.232SC..G310 helixtrans-73.1-17.5172.4-63.3174.667.1179.94.7111.9R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.48Å; R218-R255 HydrophobicContact CG-CB 4.43Å; D219-R255 PolarHBondContact N-O 3.19Å; D219-R255 WeakPolarHBondContact OD1-CB 3.4Å; D219-R255 IonicContact OD1-NE 3.57Å; D219-R255 PolarHBondContact OD1-NE 3.1Å; D219-R255 IonicContact OD2-CZ 2.73Å; D219-R255 IonicContact OD2-NE 3.45Å; D219-R255 PolarHBondContact OD2-NE 2.97Å; D219-R255 IonicContact OD2-NH2 3.71Å; D219-R255 PolarHBondContact OD2-NH2 2.85Å; E252-R255 VanDerWaalsContact CD-NH1 3.27Å; E252-R255 VanDerWaalsContact O-CB 3.3Å; E252-R255 WeakPolarHBondContact O-CB 3.45Å; E252-R255 PolarHBondContact O-N 2.96Å; E252-R255 IonicContact OE1-NH1 2.8Å; E252-R255 IonicContact OE2-CZ 3.93Å; E252-R255 IonicContact OE2-NE 3.86Å; E252-R255 IonicContact OE2-NH1 3.72Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E253-R255 PolarHBondContact O-N 3.3Å
256Y98.4Very high97.8Very high9 Ų948.3 Ų48.34%0.03527%0.273CS..EExtended strand (participates in β ladder)trans-98.2131.4-176.9-69.4-100.3000111.5L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.49Å; Q217-Y256 CarbonylContact O-C 3.54Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.33Å; R218-Y256 HydrophobicContact CB-CD1 4.06Å; R218-Y256 HydrophobicContact CB-CE1 3.81Å; R218-Y256 WeakPolarHBondContact CD-OH 3.46Å; R218-Y256 HydrophobicContact CG-CD1 4.44Å; R218-Y256 HydrophobicContact CG-CD2 4.44Å; R218-Y256 HydrophobicContact CG-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CE2 3.98Å; Q223-Y256 HydrophobicContact CG-CE1 4.41Å; V246-Y256 HydrophobicContact CG2-CD1 4.04Å; V246-Y256 HydrophobicContact CG2-CE1 4.42Å; V248-Y256 HydrophobicContact CB-CD2 3.99Å; V248-Y256 HydrophobicContact CB-CE1 4.41Å; V248-Y256 HydrophobicContact CB-CE2 3.63Å; V248-Y256 HydrophobicContact CG1-CD1 3.67Å; V248-Y256 HydrophobicContact CG1-CD2 3.68Å; V248-Y256 HydrophobicContact CG1-CE1 3.52Å; V248-Y256 HydrophobicContact CG1-CE2 3.57Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; V248-Y256 VanDerWaalsContact CG1-CZ 3.46Å; E252-Y256 HydrophobicContact CB-CE2 4.43Å; E252-Y256 WeakPolarHBondContact O-CD2 3.44Å; E253-Y256 PolarHBondContact O-N 2.91Å; E253-Y256 VanDerWaalsContact O-N 3.09Å; Q254-Y256 PolarHBondContact O-N 2.86Å
257T98.6Very high97.8Very high7 Ų755.3 Ų55.34%0.04330%0.303CS..EExtended strand (participates in β ladder)trans-125.2132.8174.743.90000111.2W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.42Å; Q217-T257 PolarHBondContact N-O 2.87Å; Q217-T257 PolarHBondContact O-N 3.32Å; T257-H259 WeakPolarHBondContact CB-NE2 3.19Å; T257-H259 PolarHBondContact O-CD2 3.48Å; T257-H259 PolarHBondContact OG1-NE2 3.03Å; T257-T270 HydrophobicContact CG2-CG2 3.77Å; T257-L271 CarbonylContact C-O 3.56Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.45Å; T257-R272 HydrophobicContact CG2-CG 3.59Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å; T257-R272 VanDerWaalsContact CG2-NH2 3.27Å
258C98.6Very high97.8Very high0 Ų055.4 Ų55.40%031%0.305CS..EExtended strand (participates in β ladder)trans-89.2132.5167.5175.60000109.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.49Å; C202-C258 WeakPolarHBondContact SG-CB 3.45Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.83Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.4Å; W216-C258 HydrophobicContact CD2-CB 4.17Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å; C258-T270 CarbonylContact O-C 3.53Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; C258-L271 HydrophobicContact CB-CB 4.35Å; C258-L271 PolarHBondContact N-O 2.89Å; C258-L271 PolarHBondContact O-N 3.35Å
259H98.6Very high97.8Very high36 Ų3657.9 Ų57.917%0.16732%0.318CS..EExtended strand (participates in β ladder)trans-112.6131.3176.2-64.4-109000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.49Å; T215-H259 PolarHBondContact N-O 3.17Å; T215-H259 PolarHBondContact O-N 2.88Å; Q217-H259 PolarHBondContact OE1-CE1 3.08Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.15Å; T257-H259 WeakPolarHBondContact CB-NE2 3.19Å; T257-H259 PolarHBondContact O-CD2 3.48Å; T257-H259 PolarHBondContact OG1-NE2 3.03Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.12Å; H259-T270 PolarHBondContact CE1-OG1 3.23Å; H259-T270 PolarHBondContact ND1-OG1 3.17Å
260V98.8Very high97.9Very high0 Ų059.4 Ų59.40%033%0.327CS..EExtended strand (participates in β ladder)trans-125.1124.1-178.1-172.40000109.8P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.93Å; T186-V260 HydrophobicContact CG2-CB 4.3Å; T186-V260 HydrophobicContact CG2-CG1 4.05Å; T186-V260 HydrophobicContact CG2-CG2 3.95Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; T213-V260 WeakPolarHBondContact O-CA 3.42Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.35Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.46Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.07Å; V260-L269 PolarHBondContact O-N 2.77Å; V260-L271 HydrophobicContact CG2-CD1 3.77Å
261Q98.7Very high98Very high107 Ų10758.3 Ų58.350%0.532%0.317SS..EExtended strand (participates in β ladder)trans-119.6131.2173.3-53.3-177.93.600109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.26Å; I212-Q261 WeakPolarHBondContact CG1-O 3.1Å; T213-Q261 PolarHBondContact N-O 2.93Å; T213-Q261 PolarHBondContact O-N 3.15Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
262H98.7Very high98Very high16 Ų1661.7 Ų61.77%0.07431%0.308CS..  trans-156.4147.1179.8-175.6-95.7000108.7D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.3Å; D182-H262 VanDerWaalsContact O-CE1 3.27Å; P184-H262 HydrophobicContact CG-CB 4Å; F207-H262 AromaticContact CD2-CD2 3.89Å; F207-H262 AromaticContact CD2-NE2 3.85Å; Y208-H262 PolarHBondContact O-CE1 3.47Å; P209-H262 PolarHBondContact O-NE2 2.9Å; E211-H262 PolarHBondContact O-CD2 3.01Å; E211-H262 VanDerWaalsContact O-CD2 3.23Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.14Å; H262-G264 PolarHBondContact ND1-N 2.9Å; H262-G264 PolarHBondContact O-N 3.12Å; H262-L265 HydrophobicContact CB-CD1 3.96Å; H262-L265 HydrophobicContact CB-CG 4.13Å; H262-L265 WeakPolarHBondContact O-CB 3.46Å; H262-L265 PolarHBondContact O-N 3.4Å
263E97.8Very high97.8Very high131 Ų13166 Ų6661%0.61232%0.322SS*.THydrogen-bonded Turntrans-64.6-25-177.361.8161.3-14100114.1A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.96Å; A181-E263 WeakPolarHBondContact CB-OE1 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.24Å; P209-E263 VanDerWaalsContact CG-CD 3.4Å; P209-E263 HydrophobicContact CG-CG 3.82Å; P209-E263 WeakPolarHBondContact CG-OE1 3.47Å; E263-L265 PolarHBondContact O-N 2.93Å
264G97.6Very high97.9Very high21 Ų2168.1 Ų68.122%0.21633%0.333CS..THydrogen-bonded Turntrans-75-10.3174.900000113.4H262H262-G264 PolarHBondContact ND1-N 2.9Å; H262-G264 PolarHBondContact O-N 3.12Å
265L98.4Very high97.9Very high26 Ų2665.9 Ų65.914%0.13632%0.324CS..  trans-92.6126.8177.4-65.5171.1000110.5P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.94Å; P183-L265 HydrophobicContact CB-CG 4.44Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.45Å; P184-L265 HydrophobicContact CG-CG 4.23Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; H262-L265 HydrophobicContact CB-CD1 3.96Å; H262-L265 HydrophobicContact CB-CG 4.13Å; H262-L265 WeakPolarHBondContact O-CB 3.46Å; H262-L265 PolarHBondContact O-N 3.4Å; E263-L265 PolarHBondContact O-N 2.93Å; L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 2.79Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4.01Å
266P97.6Very high97.9Very high134 Ų13464.3 Ų64.387%0.8732%0.322SS*.SBendtrans-67.2-21.7176.727.6-34.9000112.8
267K97.6Very high97.9Very high152 Ų15267.5 Ų67.566%0.66134%0.338SS*.SBendtrans-151.4151.1172.959.1-180179.3177.30109.4L265L265-K267 WeakPolarHBondContact CB-O 3.45Å; L265-K267 PolarHBondContact O-N 2.79Å
268P98.1Very high97.8Very high78 Ų7871.3 Ų71.351%0.50636%0.357SS..  trans-52.8144.8173-27.235.9000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.46Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.12Å
269L98.4Very high97.8Very high52 Ų5276.1 Ų76.127%0.27238%0.381SS..EExtended strand (participates in β ladder)trans-95.5144.2174.3-60.6179.1000110.1T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.27Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.12Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.07Å; V260-L269 PolarHBondContact O-N 2.77Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4.01Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
270T98.5Very high97.7Very high79 Ų7978.9 Ų78.949%0.48540%0.396SS..EExtended strand (participates in β ladder)trans-122.1120.4170-59.10000108T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.77Å; C258-T270 CarbonylContact O-C 3.53Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; H259-T270 PolarHBondContact CE1-OG1 3.23Å; H259-T270 PolarHBondContact ND1-OG1 3.17Å
271L98.1Very high97.6Very high29 Ų2985 Ų8515%0.15243%0.426CS..EExtended strand (participates in β ladder)trans-117.1147.7-177.7-58.4102.8000110.7T186 V188 T257 C258 V260 L269T186-L271 WeakPolarHBondContact OG1-CD2 3.5Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; T257-L271 CarbonylContact C-O 3.56Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.45Å; C258-L271 HydrophobicContact CB-CB 4.35Å; C258-L271 PolarHBondContact N-O 2.89Å; C258-L271 PolarHBondContact O-N 3.35Å; V260-L271 HydrophobicContact CG2-CD1 3.77Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
272R96.7Very high97.5Very high137 Ų13783.2 Ų83.252%0.51742%0.42SS..  trans-125.3164.6166-67.4-171.5170.385.41.9108.4Q254 T257Q254-R272 PolarHBondContact O-NE 3.48Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; T257-R272 HydrophobicContact CG2-CG 3.59Å; T257-R272 VanDerWaalsContact CG2-NE 3.31Å; T257-R272 VanDerWaalsContact CG2-NH2 3.27Å
273W92.9Very high97.4Very high143 Ų14389.3 Ų89.354%0.54245%0.452SS..  trans-72.20165.4174.554.9000110.7V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.92Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.99Å; H190-W273 HydrophobicContact CB-CZ2 3.97Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CD2-CD2 3.8Å; H190-W273 AromaticContact CD2-CE2 3.8Å; H190-W273 AromaticContact CD2-CE3 3.78Å; H190-W273 AromaticContact CD2-CH2 3.74Å; H190-W273 AromaticContact CD2-CZ2 3.78Å; H190-W273 AromaticContact CD2-CZ3 3.75Å; H190-W273 AromaticContact CG-CE2 3.61Å; H190-W273 AromaticContact CG-CZ2 3.65Å; H190-W273 AromaticContact ND1-CZ2 3.93Å; H190-W273 AromaticContact NE2-CH2 3.78Å; H190-W273 AromaticContact NE2-CZ3 3.95Å; L200-W273 HydrophobicContact CD2-CB 3.93Å; L200-W273 HydrophobicContact CD2-CG 4.21Å; E253-W273 HydrophobicContact CB-CE3 3.62Å; E253-W273 HydrophobicContact CB-CZ3 4.09Å; E253-W273 HydrophobicContact CG-CE3 3.72Å; E253-W273 HydrophobicContact CG-CZ3 3.81Å; Q254-W273 PolarHBondContact NE2-O 3.09Å

Retrieved 273 of 273 residues in 522.5 ms (Link to these results)

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