A0A068PF82_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068PF82, 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 high98.4Very high103 Ų10340.8 Ų40.872%0.7222%0.217SC*.  0162.1038.50000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.34Å
2H98.6Very high98.4Very high41 Ų4138.8 Ų38.819%0.1921%0.208CC..EExtended strand (participates in β ladder)trans-138.8160179.1-66.6-75.3000110.6D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 2.62Å; H2-D28 IonicContact ND1-OD1 2.92Å; H2-D28 IonicContact ND1-OD2 3.16Å; H2-D28 PolarHBondContact ND1-OD2 2.96Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 3.43Å; H2-V102 PolarHBondContact O-N 3Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å
3S98.7Very high98.2Very high25 Ų2541.7 Ų41.718%0.17522%0.215CC..EExtended strand (participates in β ladder)trans-134.1148.6176.664.40000111.3V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.46Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.39Å; S3-C100 WeakPolarHBondContact CA-O 3.1Å; S3-D101 WeakPolarHBondContact CB-OD1 3.33Å
4M98.9Very high97.9Very high1 Ų142.7 Ų42.71%0.00523%0.225CC..EExtended strand (participates in β ladder)trans-121.1126165.3-173.1169.365.600108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167M4-Y6 HydrophobicContact CE-CE2 4.29Å; M4-Y6 HydrophobicContact CG-CE2 4.33Å; M4-Y6 HydrophobicContact SD-CE2 4.34Å; M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.29Å; M4-F32 HydrophobicContact CG-CE1 4.38Å; M4-F32 HydrophobicContact SD-CZ 4.28Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; M4-C100 PolarHBondContact N-O 3.24Å; M4-C100 PolarHBondContact O-N 3.2Å; M4-C163 HydrophobicContact CE-CB 4.25Å; M4-C163 WeakPolarHBondContact CE-O 3.23Å; M4-W166 HydrophobicContact CE-CB 4Å; M4-W166 HydrophobicContact SD-CB 4.4Å; M4-L167 HydrophobicContact CB-CB 4.01Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.39Å
5R98.8Very high97.6Very high49 Ų4945.7 Ų45.719%0.18527%0.271CS..EExtended strand (participates in β ladder)trans-132.9139.5-177.2-58.3-62.7-178.482.56.1111F7 G25 Y26 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.81Å; R5-F7 HydrophobicContact CG-CZ 4.41Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; R5-Y26 PolarHBondContact N-O 3.14Å; R5-Y26 PolarHBondContact O-N 3.37Å; R5-Y98 WeakPolarHBondContact CA-O 3.45Å; R5-D101 IonicContact CZ-OD1 3.5Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 PolarHBondContact NE-OD1 3.24Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 3.51Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 2.7Å; R5-D101 PolarHBondContact NH2-OD2 3Å; R5-D101 VanDerWaalsContact NH2-OD2 3.12Å; R5-H112 PolarHBondContact NH2-CD2 3.24Å; R5-H112 PolarHBondContact NH2-NE2 2.71Å; R5-H112 VanDerWaalsContact NH2-NE2 3.15Å
6Y98.9Very high97.4Very high15 Ų1556.1 Ų56.16%0.05930%0.304CS..EExtended strand (participates in β ladder)trans-112.2135.2167.4-70.3-90.3000109.4M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.29Å; M4-Y6 HydrophobicContact CG-CE2 4.33Å; M4-Y6 HydrophobicContact SD-CE2 4.34Å; Y6-Y8 HydrophobicContact CD1-CE1 4.26Å; Y6-Y8 HydrophobicContact CG-CE1 4.43Å; Y6-V24 WeakPolarHBondContact CA-O 3.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; Y6-V33 HydrophobicContact CE1-CG2 4.1Å; Y6-M97 WeakPolarHBondContact O-CA 3.16Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.69Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.42Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.16Å; Y6-Y98 AromaticContact CG-CZ 3.71Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.76Å
7F98.9Very high97.2Very high84 Ų8456.1 Ų56.137%0.36832%0.32SS..EExtended strand (participates in β ladder)trans-120.9118.1178.1-57.4-94000109.2R5 A23 V24 Y26 T96 M97R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.54Å; R5-F7 HydrophobicContact CB-CZ 3.81Å; R5-F7 HydrophobicContact CG-CZ 4.41Å; F7-A23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 2.85Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; F7-T96 WeakPolarHBondContact CA-O 3.39Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.19Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.09Å
8Y98.8Very high97.1Very high8 Ų857.7 Ų57.73%0.03133%0.325CS..EExtended strand (participates in β ladder)trans-111.5138.6179-60-10.9000109.6Y6 F21 I22 A23 N69 Y73 Q95 T96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.26Å; Y6-Y8 HydrophobicContact CG-CE1 4.43Å; Y8-F21 HydrophobicContact CD1-CZ 4.26Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.37Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.32Å; Y8-A23 HydrophobicContact CD1-CB 3.34Å; Y8-A23 HydrophobicContact CE1-CB 3.47Å; Y8-A23 VanDerWaalsContact CE1-CB 3.47Å; Y8-A23 HydrophobicContact CG-CB 4.28Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.46Å; Y8-Y73 HydrophobicContact CD2-CE2 4.18Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.36Å; Y8-Q95 CarbonylContact O-C 3.55Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.18Å; Y8-T96 PolarHBondContact N-O 3.5Å; Y8-T96 PolarHBondContact O-N 3.15Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 HydrophobicContact CE1-CE1 4.13Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 PolarHBondContact OH-OH 2.91Å
9T98.8Very high97.1Very high38 Ų3855.7 Ų55.723%0.23331%0.314CS..EExtended strand (participates in β ladder)trans-134.4120.9175.1-56.30000108.9M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CG 3.91Å; T9-M11 HydrophobicContact CG2-SD 4.23Å; T9-F21 WeakPolarHBondContact O-CA 3.48Å; T9-I22 PolarHBondContact N-O 3.45Å; T9-I22 PolarHBondContact O-N 3.24Å; T9-T93 HydrophobicContact CG2-CG2 3.92Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å
10A98.5Very high97.2Very high1 Ų157 Ų571%0.00831%0.314CS..EExtended strand (participates in β ladder)trans-112.8125.9171.100000109.8R20 F21 Y73 L77 T93 W94A10-R20 CarbonylContact C-O 3.6Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; A10-Y73 HydrophobicContact CB-CD1 3.96Å; A10-Y73 HydrophobicContact CB-CG 4.25Å; A10-L77 HydrophobicContact CB-CD1 4.03Å; A10-T93 CarbonylContact O-C 3.51Å; A10-T93 WeakPolarHBondContact O-CA 3.25Å; A10-W94 HydrophobicContact CB-CB 4.38Å; A10-W94 PolarHBondContact N-O 2.75Å; A10-W94 PolarHBondContact O-N 3.36Å
11M98.4Very high97.2Very high84 Ų8454.4 Ų54.441%0.41430%0.299SS..EExtended strand (participates in β ladder)trans-122.8114.9-175.9-64.8169.161.100110.2T9 P19 R20 T93T9-M11 HydrophobicContact CG2-CG 3.91Å; T9-M11 HydrophobicContact CG2-SD 4.23Å; M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; M11-R20 PolarHBondContact N-O 3.05Å; M11-R20 PolarHBondContact O-N 3.12Å; M11-T93 HydrophobicContact CG-CG2 4.1Å
12S97.8Very high97.4Very high16 Ų1651.4 Ų51.411%0.11228%0.275CS..  trans-71.7146.3172.776.30000110.7S91 H92S12-S91 WeakPolarHBondContact O-CB 3.3Å; S12-S91 PolarHBondContact O-OG 3.37Å; S12-H92 PolarHBondContact N-O 3.05Å; S12-H92 PolarHBondContact OG-N 3.19Å; S12-H92 PolarHBondContact OG-O 3.49Å
13R96.4Very high97.4Very high77 Ų7749.8 Ų49.829%0.29127%0.268SS..  trans-142.370.7-178.951.3174.6175.2-162.1-7.6110.9G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.62Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.44Å; R13-R16 HydrophobicContact CG-CB 4.26Å; R13-R16 PolarHBondContact NE-O 3.36Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.13Å; R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.09Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; R13-D38 IonicContact CZ-OD1 3.91Å; R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 IonicContact NH1-OD2 3.46Å; R13-D38 PolarHBondContact NH1-OD2 3.37Å; R13-D38 IonicContact NH2-OD1 3.86Å; R13-D38 PolarHBondContact NH2-OD1 2.83Å; R13-D38 IonicContact NH2-OD2 2.75Å; R13-D38 PolarHBondContact NH2-OD2 3.17Å
14P93.5Very high97.4Very high56 Ų5650 Ų5036%0.36427%0.268SS..THydrogen-bonded Turntrans-49.7133.5-176.5-27.135.5000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 2.94Å; P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.35Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å
15G93.6Very high97.4Very high88 Ų8849.9 Ų49.991%0.90727%0.268SS*.THydrogen-bonded Turntrans75.70-176.400000115.8R13R13-G15 PolarHBondContact O-N 2.62Å
16R95.1Very high97.4Very high211 Ų21150.8 Ų50.880%0.79627%0.272SS*.SBendtrans-125.726.1178.7-56.3-173.6-173176.13113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.44Å; R13-R16 HydrophobicContact CG-CB 4.26Å; R13-R16 PolarHBondContact NE-O 3.36Å; R13-R16 WeakPolarHBondContact O-CA 3.35Å; R13-R16 PolarHBondContact O-N 3.13Å; P14-R16 PolarHBondContact O-N 2.94Å
17G93.3Very high97.4Very high57 Ų5750 Ų5059%0.58827%0.269SS*.SBendtrans95.1-166.9179.700000113.7
18E95.6Very high97.4Very high85 Ų8547.6 Ų47.640%0.39726%0.26SS..SBendtrans-70.1158.7-178.7-70.1-65.8161.300112.4R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.28Å; R13-E18 PolarHBondContact NH2-O 3.09Å; R13-E18 VanDerWaalsContact NH2-O 3.13Å; E18-R20 PolarHBondContact O-N 3.36Å; E18-R74 VanDerWaalsContact CB-NH2 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 2.77Å; E18-R74 VanDerWaalsContact OE2-CZ 3.32Å; E18-R74 IonicContact OE2-NE 3.9Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 3.53Å; E18-R74 IonicContact OE2-NH2 3.82Å; E18-R78 IonicContact OE1-NH2 2.91Å; E18-R78 IonicContact OE2-NH2 2.89Å
19P97.2Very high97.4Very high19 Ų1950.2 Ų50.212%0.12327%0.274CS..PPolyproline II helixtrans-53.4134.5174.7-25.734.5000112.1M11 R74 L77M11-P19 CarbonylContact O-C 3.6Å; M11-P19 WeakPolarHBondContact O-CA 3.35Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.18Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.81Å
20R98.3Very high97.3Very high82 Ų8249.1 Ų49.131%0.30927%0.268SS..EExtended strand (participates in β ladder)trans-79133.3173.1-176.5-178.5-174.8178.9-0.7108.9A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.6Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.24Å; M11-R20 PolarHBondContact N-O 3.05Å; M11-R20 PolarHBondContact O-N 3.12Å; E18-R20 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; R20-D36 IonicContact CZ-OD1 3.32Å; R20-D36 IonicContact CZ-OD2 3.31Å; R20-D36 IonicContact NE-OD1 3.46Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3.82Å; R20-D36 PolarHBondContact NH2-OD1 3.37Å; R20-D36 IonicContact NH2-OD2 3.85Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; R20-S37 WeakPolarHBondContact CA-OG 3.45Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.6Å
21F98.6Very high97.3Very high2 Ų251.7 Ų51.71%0.00928%0.28CS..EExtended strand (participates in β ladder)trans-115126.8175.4179.1-98.2000110.1Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.26Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CD2-CZ 3.9Å; Y8-F21 HydrophobicContact CE2-CZ 4.37Å; Y8-F21 HydrophobicContact CG-CE2 4.14Å; Y8-F21 AromaticContact CG-CZ 3.82Å; Y8-F21 HydrophobicContact CG-CZ 3.82Å; T9-F21 WeakPolarHBondContact O-CA 3.48Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; F21-S37 PolarHBondContact N-OG 3.01Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 3.36Å; F21-N69 HydrophobicContact CE1-CB 4.13Å; F21-N69 HydrophobicContact CE2-CB 4.15Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; F21-Y73 HydrophobicContact CD2-CG 4.23Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 HydrophobicContact CE2-CD2 4.05Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å; F21-Y73 HydrophobicContact CE2-CE2 4.34Å; F21-Y73 AromaticContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CE2-CG 3.98Å
22I98.8Very high97.4Very high40 Ų4047.7 Ų47.721%0.20526%0.26CS..EExtended strand (participates in β ladder)trans-123.1132.8174.8-60.7169.6000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.55Å; Y8-I22 WeakPolarHBondContact CA-O 3.32Å; T9-I22 PolarHBondContact N-O 3.45Å; T9-I22 PolarHBondContact O-N 3.24Å; R20-I22 HydrophobicContact CG-CG1 4.32Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å
23A98.8Very high97.4Very high7 Ų747.2 Ų47.26%0.05826%0.256CS..EExtended strand (participates in β ladder)trans-125.6136.817100000110F7 Y8 F21 R34 F35F7-A23 WeakPolarHBondContact O-CA 3.47Å; Y8-A23 HydrophobicContact CD1-CB 3.34Å; Y8-A23 HydrophobicContact CE1-CB 3.47Å; Y8-A23 VanDerWaalsContact CE1-CB 3.47Å; Y8-A23 HydrophobicContact CG-CB 4.28Å; F21-A23 HydrophobicContact CE1-CB 3.79Å; F21-A23 HydrophobicContact CZ-CB 4.03Å; A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.3Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.78Å; A23-F35 PolarHBondContact O-N 3.17Å
24V98.9Very high97.5Very high29 Ų2947.7 Ų47.718%0.17626%0.258CS..EExtended strand (participates in β ladder)trans-133142.8173.2-63.40000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.84Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 2.85Å; F7-V24 PolarHBondContact O-N 2.85Å; I22-V24 HydrophobicContact CG2-CG1 4.37Å; V24-Y26 HydrophobicContact CB-CE2 4.07Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.22Å
25G98.8Very high97.8Very high0 Ų045.2 Ų45.20%024%0.242CC..EExtended strand (participates in β ladder)trans-116.6138.5176.700000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.34Å; G25-Q31 WeakPolarHBondContact O-CA 3.46Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.95Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.9Very high98Very high67 Ų6741.8 Ų41.826%0.26320%0.202SC..EExtended strand (participates in β ladder)trans-126.7141.7179.1-78.2-102.7000111M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.59Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; R5-Y26 PolarHBondContact N-O 3.14Å; R5-Y26 PolarHBondContact O-N 3.37Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.07Å; V24-Y26 HydrophobicContact CG2-CD2 4.28Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; Y26-T30 WeakPolarHBondContact CA-O 3.39Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Y26-Q31 HydrophobicContact CG-CB 4.5Å; Y26-F32 VanDerWaalsContact N-CE1 3.32Å
27V98.8Very high98.2Very high0 Ų033 Ų330%017%0.173CC..EExtended strand (participates in β ladder)trans-110.9117.4156.8176.80000106.4S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 CarbonylContact O-C 3.46Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.29Å; V27-D29 PolarHBondContact O-N 3.02Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.41Å; V27-T30 PolarHBondContact O-N 2.94Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; V27-W50 HydrophobicContact CB-CH2 4.48Å; V27-W50 HydrophobicContact CB-CZ2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V27-H170 HydrophobicContact CG2-CB 4.12Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.2Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.12Å
28D98.4Very high98.4Very high32 Ų3233.5 Ų33.517%0.17116%0.162CC..THydrogen-bonded Turntrans48.3-126.8-166-50.3-41.5000110.5H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 3.76Å; H2-D28 IonicContact CG-OD2 2.62Å; H2-D28 IonicContact ND1-OD1 2.92Å; H2-D28 IonicContact ND1-OD2 3.16Å; H2-D28 PolarHBondContact ND1-OD2 2.96Å; S3-D28 PolarHBondContact N-OD1 3.08Å; S3-D28 PolarHBondContact O-N 3.39Å; D28-T30 VanDerWaalsContact C-N 3.3Å; D28-T30 PolarHBondContact O-N 3.46Å
29D98.4Very high98.5Very high63 Ų6331.2 Ų31.234%0.33716%0.158SC..THydrogen-bonded Turntrans-89.912.2178.2-62.2-51.7000113.7V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.02Å; D29-Y208 HydrophobicContact CB-CE2 3.82Å; D29-P209 WeakPolarHBondContact OD2-CA 3.46Å; D29-P209 WeakPolarHBondContact OD2-CB 3.33Å; D29-A210 WeakPolarHBondContact OD2-CB 3.3Å; D29-A210 PolarHBondContact OD2-N 2.81Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å
30T98.4Very high98.5Very high16 Ų1635.9 Ų35.910%0.09820%0.199CC..EExtended strand (participates in β ladder)trans-107111.2-177.9-58.80000111.5Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.39Å; V27-T30 PolarHBondContact N-O 3.32Å; V27-T30 WeakPolarHBondContact O-CB 3.41Å; V27-T30 PolarHBondContact O-N 2.94Å; D28-T30 VanDerWaalsContact C-N 3.3Å; D28-T30 PolarHBondContact O-N 3.46Å; T30-F32 PolarHBondContact O-N 2.94Å; T30-L178 HydrophobicContact CG2-CD2 4.07Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.44Å; T30-Y208 PolarHBondContact OG1-OH 3.35Å
31Q98.6Very high98.5Very high55 Ų5535.5 Ų35.526%0.25721%0.208SC..EExtended strand (participates in β ladder)trans-66.4132.6172.2-167.8179.91.800110.4V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.46Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Y26-Q31 HydrophobicContact CG-CB 4.5Å; Q31-V33 PolarHBondContact NE2-O 3.3Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.43Å
32F98.6Very high98.4Very high0 Ų037 Ų370%022%0.219CC..EExtended strand (participates in β ladder)trans-122.5-23.5-179.974.1-84.2000114.7M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.38Å; M4-F32 HydrophobicContact SD-CZ 4.28Å; Y6-F32 HydrophobicContact CE1-CZ 4.13Å; Y6-F32 AromaticContact CZ-CZ 3.86Å; G25-F32 WeakPolarHBondContact O-CD1 3.47Å; G25-F32 PolarHBondContact O-N 2.95Å; Y26-F32 VanDerWaalsContact N-CE1 3.32Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.1Å; T30-F32 PolarHBondContact O-N 2.94Å; F32-R47 PolarHBondContact O-N 2.96Å; F32-A48 HydrophobicContact CB-CB 4.04Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.33Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.05Å; F32-H170 AromaticContact CE2-NE2 3.78Å
33V98.8Very high98.4Very high5 Ų542 Ų423%0.0324%0.235CC..EExtended strand (participates in β ladder)trans-139.2156175.6-71.90000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.1Å; V24-V33 WeakPolarHBondContact CA-O 3.46Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 3.3Å; V33-T44 HydrophobicContact CB-CG2 3.91Å; V33-T44 HydrophobicContact CG1-CG2 4.01Å; V33-E45 WeakPolarHBondContact CA-O 2.94Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.7Very high98.4Very high88 Ų8842.1 Ų42.133%0.33224%0.235SC..EExtended strand (participates in β ladder)trans-142.8143170177.8175170.4-179.2-4.1111A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.51Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.3Å; V24-R34 HydrophobicContact CG1-CB 4.4Å; V24-R34 HydrophobicContact CG1-CG 4.22Å; R34-D36 IonicContact CZ-OD2 3.38Å; R34-D36 IonicContact NH2-OD2 2.74Å; R34-D36 PolarHBondContact NH2-OD2 3Å; R34-T44 CarbonylContact O-C 3.59Å; R34-T44 WeakPolarHBondContact O-CA 3.49Å; R34-E45 PolarHBondContact N-O 3.47Å; R34-E45 PolarHBondContact O-N 3.41Å; R34-R47 HydrophobicContact CB-CG 4.06Å
35F98.8Very high98.4Very high4 Ų444.2 Ų44.22%0.01824%0.243CC..EExtended strand (participates in β ladder)trans-127.9143163.6177.2-83.7000109.3F21 I22 A23 P42 R43 S66 K67F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CD1-CE1 3.89Å; F21-F35 HydrophobicContact CE1-CD1 4.12Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.78Å; A23-F35 PolarHBondContact O-N 3.17Å; F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; F35-R43 VanDerWaalsContact CD2-C 3.49Å; F35-S66 VanDerWaalsContact CG-CB 3.41Å; F35-K67 HydrophobicContact CE2-CG 4.18Å; F35-K67 HydrophobicContact CZ-CG 4.04Å
36D98.7Very high98.4Very high15 Ų1546.4 Ų46.48%0.0826%0.257CS..EExtended strand (participates in β ladder)trans-140.5118.4177-164-26.1000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.32Å; R20-D36 IonicContact CZ-OD2 3.31Å; R20-D36 IonicContact NE-OD1 3.46Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3.82Å; R20-D36 PolarHBondContact NH2-OD1 3.37Å; R20-D36 IonicContact NH2-OD2 3.85Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; R34-D36 IonicContact CZ-OD2 3.38Å; R34-D36 IonicContact NH2-OD2 2.74Å; R34-D36 PolarHBondContact NH2-OD2 3Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.31Å; D36-D38 VanDerWaalsContact OD1-N 3.17Å; D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 2.88Å
37S98.4Very high98.3Very high27 Ų2748.1 Ų48.119%0.18926%0.263CS..THydrogen-bonded Turntrans-65.6-21-178.668.80000113.4R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.45Å; F21-S37 PolarHBondContact N-OG 3.01Å; F21-S37 PolarHBondContact O-N 2.89Å; F21-S37 PolarHBondContact O-OG 3.36Å; S37-P42 WeakPolarHBondContact O-CG 3.39Å
38D97.9Very high98.3Very high67 Ų6748.3 Ų48.336%0.35827%0.265SS..THydrogen-bonded Turntrans-88.6-2.6179.6-77.97.1000112.8R13 R20 D36R13-D38 IonicContact CZ-OD1 3.91Å; R13-D38 IonicContact CZ-OD2 3.74Å; R13-D38 IonicContact NH1-OD1 2.76Å; R13-D38 IonicContact NH1-OD2 3.46Å; R13-D38 PolarHBondContact NH1-OD2 3.37Å; R13-D38 IonicContact NH2-OD1 3.86Å; R13-D38 PolarHBondContact NH2-OD1 2.83Å; R13-D38 IonicContact NH2-OD2 2.75Å; R13-D38 PolarHBondContact NH2-OD2 3.17Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.33Å; R20-D38 HydrophobicContact CG-CB 4.35Å; R20-D38 IonicContact NE-OD2 3.6Å; D36-D38 PolarHBondContact O-N 2.91Å; D36-D38 PolarHBondContact OD1-N 3.31Å; D36-D38 VanDerWaalsContact OD1-N 3.17Å
39A97.7Very high98.2Very high37 Ų3750.2 Ų50.231%0.30628%0.278SS..SBendtrans-62.6150.2172.900000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.46Å; D36-A39 WeakPolarHBondContact O-CB 3.41Å; D36-A39 PolarHBondContact O-N 2.88Å; A39-S41 PolarHBondContact O-N 2.98Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.21Å
40A97.6Very high98.2Very high118 Ų11848 Ų4898%0.97527%0.266SS*.SBendtrans-59.2-32.1179.600000112.9
41S97.4Very high98.1Very high73 Ų7347.3 Ų47.351%0.5126%0.261SS..SBendtrans-13587.2172-173.90000108.7A39 R43A39-S41 PolarHBondContact O-N 2.98Å; S41-R43 PolarHBondContact O-N 3.41Å; S41-R43 VanDerWaalsContact O-N 3.09Å
42P97.8Very high98.1Very high35 Ų3550.6 Ų50.623%0.22728%0.276CS..  trans-61.3114.7-174.3-25.736.2000112F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.85Å; F35-P42 HydrophobicContact CZ-CB 3.66Å; S37-P42 WeakPolarHBondContact O-CG 3.39Å; A39-P42 WeakPolarHBondContact O-CD 3.46Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.21Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å
43R98.3Very high97.9Very high143 Ų14356.1 Ų56.154%0.5430%0.302SS..  trans-142.7156.3177-66.8-171173.9-171.9-6.4109.8F35 S41 E45 T63F35-R43 VanDerWaalsContact CD2-C 3.49Å; S41-R43 PolarHBondContact O-N 3.41Å; S41-R43 VanDerWaalsContact O-N 3.09Å; R43-E45 PolarHBondContact O-N 2.64Å; R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.19Å
44T98.6Very high97.9Very high10 Ų1056.6 Ų56.66%0.06130%0.304CS..  trans-74.6122.7168.1-57.90000107.8V33 R34 W59 E62 T63 S66V33-T44 HydrophobicContact CB-CG2 3.91Å; V33-T44 HydrophobicContact CG1-CG2 4.01Å; R34-T44 CarbonylContact O-C 3.59Å; R34-T44 WeakPolarHBondContact O-CA 3.49Å; T44-W59 HydrophobicContact CG2-CE3 4.33Å; T44-W59 HydrophobicContact CG2-CZ3 4.15Å; T44-E62 HydrophobicContact CG2-CB 4.08Å; T44-E62 VanDerWaalsContact OG1-C 3.3Å; T44-E62 PolarHBondContact OG1-O 3.06Å; T44-T63 PolarHBondContact N-OG1 2.96Å; T44-T63 PolarHBondContact OG1-N 2.99Å; T44-S66 PolarHBondContact OG1-OG 3.11Å
45E98.4Very high97.8Very high73 Ų7353.7 Ų53.734%0.34130%0.302SS..EExtended strand (participates in β ladder)trans-112.6143.9-174.5-63.8178169.900111V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 2.94Å; R34-E45 PolarHBondContact N-O 3.47Å; R34-E45 PolarHBondContact O-N 3.41Å; R43-E45 PolarHBondContact O-N 2.64Å; E45-R47 IonicContact OE2-CZ 2.79Å; E45-R47 VanDerWaalsContact OE2-CZ 3.23Å; E45-R47 IonicContact OE2-NH1 2.71Å; E45-R47 PolarHBondContact OE2-NH1 2.77Å; E45-R47 IonicContact OE2-NH2 3.46Å; E45-R47 PolarHBondContact OE2-NH2 3.03Å
46P98.5Very high97.8Very high46 Ų4657.6 Ų57.630%0.29933%0.327SS..EExtended strand (participates in β ladder)trans-66.5146.3172.928.7-34.6000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.75Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.12Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.08Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.48Å
47R98.3Very high97.7Very high104 Ų10463.6 Ų63.639%0.39236%0.355SS..  trans-130.9-1.6172.8-64.2-63.9-178.3-1094.6113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.43Å; F32-R47 PolarHBondContact O-N 2.96Å; R34-R47 HydrophobicContact CB-CG 4.06Å; E45-R47 IonicContact OE2-CZ 2.79Å; E45-R47 VanDerWaalsContact OE2-CZ 3.23Å; E45-R47 IonicContact OE2-NH1 2.71Å; E45-R47 PolarHBondContact OE2-NH1 2.77Å; E45-R47 IonicContact OE2-NH2 3.46Å; E45-R47 PolarHBondContact OE2-NH2 3.03Å
48A97.4Very high97.7Very high4 Ų463.2 Ų63.23%0.03335%0.349CS..SBendtrans-135.9144.5173.300000110.9F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.04Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.86Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 3.37Å
49P97.3Very high97.7Very high71 Ų7161.9 Ų61.946%0.46134%0.34SS..G310 helixtrans-59.8-35-177-26.635000114.1I51 E52P49-I51 PolarHBondContact O-N 2.9Å; P49-E52 WeakPolarHBondContact O-CB 3.22Å; P49-E52 PolarHBondContact O-N 2.87Å
50W97.2Very high97.8Very high18 Ų1865 Ų657%0.06835%0.351CS..G310 helixtrans-72.7-13.4-175.253.3-105.6000114.1V27 F32 A48 Q53 H170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.48Å; V27-W50 HydrophobicContact CB-CZ2 4.45Å; V27-W50 HydrophobicContact CG2-CH2 3.87Å; V27-W50 HydrophobicContact CG2-CZ2 4.32Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 3.97Å; F32-W50 AromaticContact CD1-CH2 3.96Å; F32-W50 HydrophobicContact CD1-CH2 3.96Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.03Å; F32-W50 HydrophobicContact CG-CZ3 4.12Å; A48-W50 VanDerWaalsContact C-N 3.28Å; A48-W50 HydrophobicContact CB-CD2 4.21Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4.07Å; A48-W50 PolarHBondContact O-N 2.86Å; W50-Q53 WeakPolarHBondContact O-CG 3.4Å; W50-H170 HydrophobicContact CE3-CB 4.24Å; W50-H170 HydrophobicContact CH2-CB 3.91Å; W50-H170 AromaticContact CH2-CG 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.59Å; W50-H170 AromaticContact CZ3-CG 3.44Å; W50-H170 VanDerWaalsContact CZ3-CG 3.44Å; W50-H170 AromaticContact CZ3-ND1 3.53Å; W50-N173 HydrophobicContact CB-CB 4.39Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.46Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.25Å
51I98.1Very high97.8Very high0 Ų066.1 Ų66.10%033%0.33CS..G310 helixtrans-90-19.3173.4-162.272.7000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.43Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.07Å; F32-I51 HydrophobicContact CE2-CD1 4.33Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.05Å; V33-I51 HydrophobicContact CG1-CG1 4.39Å; P46-I51 HydrophobicContact CB-CG2 3.75Å; A48-I51 WeakPolarHBondContact O-CG2 3.33Å; A48-I51 PolarHBondContact O-N 3.37Å; P49-I51 PolarHBondContact O-N 2.9Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.13Å; I51-E54 WeakPolarHBondContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.82Å; I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.89Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 VanDerWaalsContact O-CZ2 3.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.32Å
52E96.9Very high97.8Very high124 Ų12463.9 Ų63.958%0.57931%0.312SS*.THydrogen-bonded Turntrans-63.5-22-176.9-65.8176.7-168.300113.5P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.12Å; P49-E52 WeakPolarHBondContact O-CB 3.22Å; P49-E52 PolarHBondContact O-N 2.87Å; E52-E54 PolarHBondContact O-N 3.07Å
53Q96.1Very high97.8Very high116 Ų11662.7 Ų62.754%0.54230%0.304SS..THydrogen-bonded Turntrans-74.6-10.8175.967.4178.17.200114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.4Å; I51-Q53 PolarHBondContact O-N 2.86Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 2.96Å; Q53-N173 PolarHBondContact NE2-OD1 2.96Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.11Å
54E97.8Very high97.8Very high15 Ų1561.3 Ų61.37%0.0730%0.303CS..SBendtrans-66.6139175.1-62-59.5162.900110.6I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.13Å; I51-E54 WeakPolarHBondContact O-CB 3.27Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.82Å; E52-E54 PolarHBondContact O-N 3.07Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.14Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 3.48Å; E54-R169 IonicContact OE1-CZ 3.24Å; E54-R169 IonicContact OE1-NE 2.98Å; E54-R169 PolarHBondContact OE1-NE 3.29Å; E54-R169 IonicContact OE1-NH2 3.79Å; E54-R169 PolarHBondContact OE1-NH2 2.92Å; E54-R169 IonicContact OE2-CZ 3.74Å; E54-R169 IonicContact OE2-NE 3.12Å; E54-R169 PolarHBondContact OE2-NE 2.9Å; E54-R169 IonicContact OE2-NH2 3.67Å; E54-R169 PolarHBondContact OE2-NH2 2.85Å
55G97.4Very high97.8Very high28 Ų2863.6 Ų63.629%0.28932%0.315SS..  trans-69.2168-175.600000113.9E57 Y58G55-E57 PolarHBondContact O-N 3.21Å; G55-E57 VanDerWaalsContact O-N 3.17Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 2.85Å; G55-Y58 VanDerWaalsContact O-N 3.08Å
56P97.7Very high97.8Very high85 Ų8560.4 Ų60.455%0.55230%0.3SS*.Hα-helixtrans-57-32.1179.924.2-33.3000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.41Å; P56-W59 PolarHBondContact O-N 3.31Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.18Å
57E97.8Very high97.7Very high141 Ų14162.5 Ų62.566%0.65931%0.305SS*.Hα-helixtrans-62.8-35.1179-58.979.7-174.400112.5G55 R61G55-E57 PolarHBondContact O-N 3.21Å; G55-E57 VanDerWaalsContact O-N 3.17Å; E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 2.85Å; E57-R61 VanDerWaalsContact O-N 3.08Å
58Y97.9Very high97.7Very high19 Ų1960.8 Ų60.88%0.07531%0.306CS..Hα-helixtrans-64.3-51.7173.9172.2-92.3000110.2I51 E54 G55 P56 D60 R61 E62 W166I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CD1 3.66Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.77Å; E54-Y58 HydrophobicContact CG-CD1 4.14Å; E54-Y58 HydrophobicContact CG-CD2 4.45Å; E54-Y58 HydrophobicContact CG-CE1 4.38Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 2.85Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.41Å; Y58-D60 PolarHBondContact O-N 3.05Å; Y58-R61 PolarHBondContact O-N 3.08Å; Y58-E62 HydrophobicContact CD1-CG 4.31Å; Y58-E62 HydrophobicContact CD2-CG 4.21Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 2.89Å; Y58-E62 WeakPolarHBondContact O-CG 3.28Å; Y58-E62 PolarHBondContact O-N 3.34Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CZ3 3.91Å
59W98.4Very high97.7Very high40 Ų4062 Ų6215%0.15231%0.312CS..Hα-helixtrans-64.2-39.8-177-62.9112.5000113V33 T44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.17Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; T44-W59 HydrophobicContact CG2-CE3 4.33Å; T44-W59 HydrophobicContact CG2-CZ3 4.15Å; P46-W59 HydrophobicContact CB-CH2 3.68Å; P46-W59 HydrophobicContact CB-CZ2 4.08Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.48Å; I51-W59 HydrophobicContact CB-CH2 4.38Å; I51-W59 HydrophobicContact CG1-CH2 3.73Å; I51-W59 HydrophobicContact CG1-CZ2 4.07Å; I51-W59 HydrophobicContact CG2-CH2 3.89Å; I51-W59 HydrophobicContact CG2-CZ2 4.36Å; I51-W59 VanDerWaalsContact O-CZ2 3.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 PolarHBondContact O-NE1 3.48Å; P56-W59 PolarHBondContact O-N 3.31Å; W59-T63 WeakPolarHBondContact O-CB 3Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.34Å
60D98.3Very high97.7Very high102 Ų10259.3 Ų59.355%0.54529%0.294SS..Hα-helixtrans-66.4-43.7176.5-75.7-20.4000111.1P56 Y58 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.18Å; Y58-D60 PolarHBondContact O-N 3.05Å; D60-T63 PolarHBondContact O-N 3.04Å; D60-Q64 WeakPolarHBondContact O-CB 3.45Å; D60-Q64 PolarHBondContact O-N 3.31Å
61R97.8Very high97.7Very high141 Ų14163.3 Ų63.353%0.53231%0.314SS..Hα-helixtrans-62.2-51.7176.3-179.3179.8176.8178.2-1111.7E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.42Å; E57-R61 PolarHBondContact O-N 2.85Å; E57-R61 VanDerWaalsContact O-N 3.08Å; Y58-R61 PolarHBondContact O-N 3.08Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.18Å; R61-Q64 PolarHBondContact O-N 2.88Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.26Å; R61-I65 PolarHBondContact O-N 2.96Å
62E98.1Very high97.6Very high27 Ų2766.1 Ų66.113%0.12633%0.331CS..Hα-helixtrans-64.6-35.3-178.9-69.1-52.4119.800112.1T44 Y58 S66T44-E62 HydrophobicContact CG2-CB 4.08Å; T44-E62 VanDerWaalsContact OG1-C 3.3Å; T44-E62 PolarHBondContact OG1-O 3.06Å; Y58-E62 HydrophobicContact CD1-CG 4.31Å; Y58-E62 HydrophobicContact CD2-CG 4.21Å; Y58-E62 HydrophobicContact CE1-CG 3.96Å; Y58-E62 HydrophobicContact CE2-CG 3.86Å; Y58-E62 HydrophobicContact CG-CG 4.42Å; Y58-E62 WeakPolarHBondContact O-CB 2.89Å; Y58-E62 WeakPolarHBondContact O-CG 3.28Å; Y58-E62 PolarHBondContact O-N 3.34Å; E62-S66 WeakPolarHBondContact O-CB 3.14Å; E62-S66 PolarHBondContact O-N 3.07Å; E62-S66 PolarHBondContact O-OG 3.39Å
63T98.5Very high97.5Very high10 Ų1060.8 Ų60.86%0.06131%0.306CS..Hα-helixtrans-64.1-44.5173-67.10000111R43 T44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.36Å; R43-T63 HydrophobicContact CG-CG2 4.19Å; T44-T63 PolarHBondContact N-OG1 2.96Å; T44-T63 PolarHBondContact OG1-N 2.99Å; W59-T63 WeakPolarHBondContact O-CB 3Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.34Å; D60-T63 PolarHBondContact O-N 3.04Å; R61-T63 VanDerWaalsContact C-N 3.29Å; R61-T63 PolarHBondContact O-N 3.18Å; T63-S66 PolarHBondContact O-N 3.44Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 2.87Å
64Q98.3Very high97.5Very high113 Ų11357.5 Ų57.553%0.52829%0.288SS..Hα-helixtrans-67.3-38.7-179.9-17357.728.100112D60 R61 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.45Å; D60-Q64 PolarHBondContact O-N 3.31Å; R61-Q64 PolarHBondContact O-N 2.88Å; R61-Q64 VanDerWaalsContact O-N 3.14Å; Q64-K67 PolarHBondContact O-N 2.83Å; Q64-T68 WeakPolarHBondContact O-CB 3.47Å; Q64-T68 PolarHBondContact O-N 3.43Å; Q64-T68 PolarHBondContact O-OG1 2.88Å
65I97.3Very high97.4Very high59 Ų5962.3 Ų62.330%0.30331%0.311SS..Hα-helixtrans-59.1-49171.9-69.7167.2000110R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.94Å; R61-I65 WeakPolarHBondContact O-CG1 3.26Å; R61-I65 PolarHBondContact O-N 2.96Å; I65-K67 PolarHBondContact O-N 3.43Å; I65-T68 WeakPolarHBondContact O-CB 3.41Å; I65-T68 PolarHBondContact O-N 3.18Å; I65-T68 VanDerWaalsContact O-N 3.14Å; I65-N69 PolarHBondContact O-N 3.04Å
66S98Very high97.4Very high6 Ų662.6 Ų62.64%0.04231%0.306CS..Hα-helixtrans-63.3-38.2180-60.60000113.1F35 T44 E62 T63 N69 T70F35-S66 VanDerWaalsContact CG-CB 3.41Å; T44-S66 PolarHBondContact OG1-OG 3.11Å; E62-S66 WeakPolarHBondContact O-CB 3.14Å; E62-S66 PolarHBondContact O-N 3.07Å; E62-S66 PolarHBondContact O-OG 3.39Å; T63-S66 PolarHBondContact O-N 3.44Å; S66-N69 PolarHBondContact O-N 3.35Å; S66-T70 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-OG1 3.4Å
67K97.9Very high97.4Very high89 Ų8958.9 Ų58.939%0.38728%0.281SS..Hα-helixtrans-65.8-39173.4-75.5178178.21780112.4F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.18Å; F35-K67 HydrophobicContact CZ-CG 4.04Å; P42-K67 VanDerWaalsContact O-CE 3.27Å; P42-K67 WeakPolarHBondContact O-CE 3.23Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.41Å; T63-K67 PolarHBondContact O-N 2.87Å; Q64-K67 PolarHBondContact O-N 2.83Å; I65-K67 PolarHBondContact O-N 3.43Å; K67-T70 WeakPolarHBondContact O-CB 3.46Å; K67-T70 PolarHBondContact O-N 2.86Å; K67-Q71 PolarHBondContact O-N 2.86Å
68T97.9Very high97.3Very high68 Ų6858.6 Ų58.642%0.41727%0.274SS..Hα-helixtrans-64.6-47.3175.5-56.30000109.9Q64 I65 T70 Q71 T72Q64-T68 WeakPolarHBondContact O-CB 3.47Å; Q64-T68 PolarHBondContact O-N 3.43Å; Q64-T68 PolarHBondContact O-OG1 2.88Å; I65-T68 WeakPolarHBondContact O-CB 3.41Å; I65-T68 PolarHBondContact O-N 3.18Å; I65-T68 VanDerWaalsContact O-N 3.14Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.21Å; T68-Q71 PolarHBondContact O-N 3.39Å; T68-T72 PolarHBondContact O-N 3.12Å; T68-T72 PolarHBondContact O-OG1 2.98Å
69N97Very high97.3Very high31 Ų3159.1 Ų59.117%0.16628%0.278CS..Hα-helixtrans-59.7-36.9175.3-72.2-22.3000112.2Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.46Å; F21-N69 HydrophobicContact CE1-CB 4.13Å; F21-N69 HydrophobicContact CE2-CB 4.15Å; F21-N69 HydrophobicContact CZ-CB 3.65Å; I65-N69 PolarHBondContact O-N 3.04Å; S66-N69 PolarHBondContact O-N 3.35Å; N69-Q71 PolarHBondContact O-N 2.91Å; N69-T72 PolarHBondContact O-N 2.65Å; N69-Y73 HydrophobicContact CB-CD2 4.2Å; N69-Y73 HydrophobicContact CB-CE2 4.2Å; N69-Y73 WeakPolarHBondContact O-CB 3.2Å; N69-Y73 WeakPolarHBondContact O-CD2 3.2Å; N69-Y73 PolarHBondContact O-N 2.81Å
70T96.9Very high97.2Very high14 Ų1457.3 Ų57.39%0.08627%0.271CS..Hα-helixtrans-56.1-38.8174.1-58.40000112F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.93Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.43Å; S66-T70 PolarHBondContact O-N 2.88Å; S66-T70 PolarHBondContact O-OG1 3.4Å; K67-T70 WeakPolarHBondContact O-CB 3.46Å; K67-T70 PolarHBondContact O-N 2.86Å; T68-T70 VanDerWaalsContact C-N 3.28Å; T68-T70 PolarHBondContact O-N 3.21Å; T70-R74 WeakPolarHBondContact O-CB 3.46Å; T70-R74 PolarHBondContact O-N 3.3Å
71Q97Very high97.2Very high102 Ų10253.9 Ų53.948%0.47725%0.252SS..Hα-helixtrans-75.7-45.2176.4-59-53.6-42.500112.1K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.86Å; T68-Q71 PolarHBondContact O-N 3.39Å; N69-Q71 PolarHBondContact O-N 2.91Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.2Å; Q71-R74 WeakPolarHBondContact O-CB 3.43Å; Q71-R74 PolarHBondContact O-N 2.81Å; Q71-E75 PolarHBondContact O-N 3.26Å
72T96.3Very high97.2Very high59 Ų5955 Ų5536%0.36226%0.257SS..Hα-helixtrans-57.4-45.1178.4-560000111.6T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 3.12Å; T68-T72 PolarHBondContact O-OG1 2.98Å; N69-T72 PolarHBondContact O-N 2.65Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 2.85Å; T72-E75 PolarHBondContact O-N 3.49Å; T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 3.11Å; T72-N76 PolarHBondContact O-OD1 3.4Å
73Y94.3Very high97.1Very high12 Ų1256 Ų565%0.04726%0.26CS..Hα-helixtrans-73.2-29.7-177.2-78.5-115.3000112.3Y8 A10 F21 N69 Q71 E75 N76 L77 W94 T96Y8-Y73 HydrophobicContact CD2-CE2 4.18Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.36Å; A10-Y73 HydrophobicContact CB-CD1 3.96Å; A10-Y73 HydrophobicContact CB-CG 4.25Å; F21-Y73 HydrophobicContact CD2-CG 4.23Å; F21-Y73 HydrophobicContact CE2-CD1 4.19Å; F21-Y73 HydrophobicContact CE2-CD2 4.05Å; F21-Y73 HydrophobicContact CE2-CE1 4.47Å; F21-Y73 HydrophobicContact CE2-CE2 4.34Å; F21-Y73 AromaticContact CE2-CG 3.98Å; F21-Y73 HydrophobicContact CE2-CG 3.98Å; N69-Y73 HydrophobicContact CB-CD2 4.2Å; N69-Y73 HydrophobicContact CB-CE2 4.2Å; N69-Y73 WeakPolarHBondContact O-CB 3.2Å; N69-Y73 WeakPolarHBondContact O-CD2 3.2Å; N69-Y73 PolarHBondContact O-N 2.81Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.2Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 3.16Å; Y73-L77 WeakPolarHBondContact O-CG 3.2Å; Y73-L77 PolarHBondContact O-N 3.31Å; Y73-W94 AromaticContact CD1-CD1 3.23Å; Y73-W94 HydrophobicContact CD1-CG 4.06Å; Y73-W94 AromaticContact CD1-NE1 3.77Å; Y73-W94 AromaticContact CE1-CD1 3.25Å; Y73-W94 HydrophobicContact CE1-CG 4.41Å; Y73-W94 AromaticContact CE1-NE1 3.51Å; Y73-T96 VanDerWaalsContact CE1-OG1 3.25Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.12Å; Y73-T96 WeakPolarHBondContact OH-CB 3.42Å; Y73-T96 WeakPolarHBondContact OH-CG2 3.43Å; Y73-T96 PolarHBondContact OH-OG1 3.12Å
74R96.1Very high97.1Very high46 Ų4658.5 Ų58.517%0.17427%0.269CS..Hα-helixtrans-61.9-43.1168.9176.6-171.1-60.2-178.9-8.5111.3E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CB-NH2 3.28Å; E18-R74 WeakPolarHBondContact OE2-CD 3.42Å; E18-R74 IonicContact OE2-CZ 2.77Å; E18-R74 VanDerWaalsContact OE2-CZ 3.32Å; E18-R74 IonicContact OE2-NE 3.9Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 3.53Å; E18-R74 IonicContact OE2-NH2 3.82Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.18Å; T70-R74 WeakPolarHBondContact O-CB 3.46Å; T70-R74 PolarHBondContact O-N 3.3Å; Q71-R74 WeakPolarHBondContact O-CB 3.43Å; Q71-R74 PolarHBondContact O-N 2.81Å; T72-R74 VanDerWaalsContact C-N 3.35Å; T72-R74 PolarHBondContact O-N 2.85Å; R74-R78 WeakPolarHBondContact O-CG 3.44Å; R74-R78 PolarHBondContact O-N 3.2Å
75E96.9Very high97Very high117 Ų11760.4 Ų60.455%0.54728%0.282SS..Hα-helixtrans-66.5-43.1174.5-173.9171.7-173.700111.7Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 3.26Å; T72-E75 PolarHBondContact O-N 3.49Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.87Å; E75-R78 WeakPolarHBondContact O-CB 3.36Å; E75-R78 PolarHBondContact O-N 3.43Å; E75-I79 HydrophobicContact CG-CD1 3.91Å; E75-I79 HydrophobicContact CG-CG1 4.38Å; E75-I79 WeakPolarHBondContact O-CG1 3.36Å; E75-I79 PolarHBondContact O-N 3.17Å
76N96.6Very high97Very high34 Ų3460.7 Ų60.718%0.18228%0.282CS..Hα-helixtrans-57.3-42.7176.5-68.9-13.7000112T72 Y73 R78 I79 A80 W94T72-N76 VanDerWaalsContact O-CG 3.24Å; T72-N76 PolarHBondContact O-N 3.11Å; T72-N76 PolarHBondContact O-OD1 3.4Å; Y73-N76 PolarHBondContact O-N 3.16Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.88Å; N76-I79 PolarHBondContact O-N 2.98Å; N76-A80 WeakPolarHBondContact O-CB 3.27Å; N76-A80 PolarHBondContact O-N 3.38Å; N76-W94 HydrophobicContact CB-CD2 4.11Å; N76-W94 HydrophobicContact CB-CE3 4.21Å; N76-W94 HydrophobicContact CB-CH2 4.37Å; N76-W94 HydrophobicContact CB-CZ2 4.27Å; N76-W94 HydrophobicContact CB-CZ3 4.35Å
77L97.8Very high96.9Very high7 Ų764.3 Ų64.34%0.03731%0.308CS..Hα-helixtrans-59.6-42.1174.7-75.7165.1000111.9A10 P19 Y73 E75 A80 L81 H92 W94 Y117A10-L77 HydrophobicContact CB-CD1 4.03Å; P19-L77 HydrophobicContact CB-CD1 3.66Å; P19-L77 HydrophobicContact CG-CD1 3.81Å; Y73-L77 WeakPolarHBondContact O-CG 3.2Å; Y73-L77 PolarHBondContact O-N 3.31Å; E75-L77 VanDerWaalsContact C-N 3.31Å; E75-L77 PolarHBondContact O-N 2.87Å; L77-A80 PolarHBondContact O-N 2.85Å; L77-L81 WeakPolarHBondContact O-CG 3.14Å; L77-L81 PolarHBondContact O-N 3.04Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; L77-W94 HydrophobicContact CD2-CB 3.84Å; L77-W94 HydrophobicContact CG-CB 4.17Å; L77-Y117 HydrophobicContact CD2-CE2 4.13Å
78R96.9Very high96.8Very high135 Ų13568 Ų6851%0.50933%0.326SS..Hα-helixtrans-67.4-36.7176.2-66.4173.2-176.2167.71112.3E18 R74 E75 N76E18-R78 IonicContact OE1-NH2 2.91Å; E18-R78 IonicContact OE2-NH2 2.89Å; R74-R78 WeakPolarHBondContact O-CG 3.44Å; R74-R78 PolarHBondContact O-N 3.2Å; E75-R78 WeakPolarHBondContact O-CB 3.36Å; E75-R78 PolarHBondContact O-N 3.43Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.88Å
79I96.9Very high96.6Very high30 Ų3068.5 Ų68.515%0.15434%0.338CS..Hα-helixtrans-66.2-46.1175.2-70166.8000110.3E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 3.91Å; E75-I79 HydrophobicContact CG-CG1 4.38Å; E75-I79 WeakPolarHBondContact O-CG1 3.36Å; E75-I79 PolarHBondContact O-N 3.17Å; N76-I79 PolarHBondContact O-N 2.98Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 2.85Å; I79-R82 WeakPolarHBondContact O-CB 3.44Å; I79-R82 PolarHBondContact O-N 3.19Å; I79-R82 VanDerWaalsContact O-N 3.07Å; I79-Y83 HydrophobicContact CG2-CD1 4.15Å; I79-Y83 HydrophobicContact CG2-CD2 3.95Å; I79-Y83 HydrophobicContact CG2-CE1 3.7Å; I79-Y83 HydrophobicContact CG2-CE2 3.48Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.48Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.16Å
80A97.2Very high96.5Very high1 Ų168.3 Ų68.31%0.00834%0.343CS..Hα-helixtrans-58.9-45.4-18000000111.4N76 L77 R82 Y83 Y84 W94 Y117N76-A80 WeakPolarHBondContact O-CB 3.27Å; N76-A80 PolarHBondContact O-N 3.38Å; L77-A80 PolarHBondContact O-N 2.85Å; A80-R82 PolarHBondContact O-N 3.4Å; A80-Y83 PolarHBondContact O-N 2.76Å; A80-Y84 HydrophobicContact CB-CD2 4.46Å; A80-Y84 VanDerWaalsContact O-CD2 3.27Å; A80-Y84 WeakPolarHBondContact O-CD2 3.5Å; A80-Y84 PolarHBondContact O-N 2.93Å; A80-W94 HydrophobicContact CB-CE3 4.34Å; A80-W94 HydrophobicContact CB-CZ3 4.09Å; A80-Y117 HydrophobicContact CB-CD1 4.38Å; A80-Y117 HydrophobicContact CB-CD2 3.98Å; A80-Y117 HydrophobicContact CB-CE1 3.97Å; A80-Y117 HydrophobicContact CB-CE2 3.55Å; A80-Y117 HydrophobicContact CB-CG 4.37Å
81L97.3Very high96.5Very high30 Ų3071.4 Ų71.416%0.15737%0.365CS..Hα-helixtrans-50.4-43.9173.8-75.2175.3000112.4L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.14Å; L77-L81 PolarHBondContact O-N 3.04Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 2.85Å; L81-N85 WeakPolarHBondContact O-CA 3.4Å; L81-N85 PolarHBondContact O-N 2.96Å; L81-Q86 HydrophobicContact CD2-CB 3.64Å; L81-Q86 PolarHBondContact O-N 2.94Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.32Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.37Å
82R97.4Very high96.6Very high166 Ų16667.3 Ų67.363%0.62635%0.346SS*.Hα-helixtrans-70.2-42.9178.5-66.7-172.7-65.6-131.41.1112.4I79 A80 Y84 N85I79-R82 WeakPolarHBondContact O-CB 3.44Å; I79-R82 PolarHBondContact O-N 3.19Å; I79-R82 VanDerWaalsContact O-N 3.07Å; A80-R82 PolarHBondContact O-N 3.4Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.77Å; R82-N85 PolarHBondContact O-N 3.31Å
83Y97.6Very high96.7Very high47 Ų4766.3 Ų66.318%0.18434%0.34CS..Hα-helixtrans-64.6-34.5-179.4-69.3-5.3000112.4I79 A80 Y122 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.15Å; I79-Y83 HydrophobicContact CG2-CD2 3.95Å; I79-Y83 HydrophobicContact CG2-CE1 3.7Å; I79-Y83 HydrophobicContact CG2-CE2 3.48Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.48Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.16Å; A80-Y83 PolarHBondContact O-N 2.76Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CD1 4.33Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.36Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.49Å; Y83-K145 PolarHBondContact OH-NZ 3.18Å
84Y97.8Very high96.9Very high63 Ų6366 Ų6625%0.24734%0.339CS..THydrogen-bonded Turntrans-96.43.8179.6-67.4-71.6000114.2A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.46Å; A80-Y84 VanDerWaalsContact O-CD2 3.27Å; A80-Y84 WeakPolarHBondContact O-CD2 3.5Å; A80-Y84 PolarHBondContact O-N 2.93Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.77Å; Y84-Q86 VanDerWaalsContact C-N 3.25Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.42Å; Y84-Y117 HydrophobicContact CE2-CD1 3.42Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.42Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.33Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.31Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.39Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.43Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 PolarHBondContact OH-OD2 3.44Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å
85N97.1Very high97Very high152 Ų15267.4 Ų67.481%0.81335%0.347SS*.THydrogen-bonded Turntrans52.441.5-176.7-54.9-63.2000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.4Å; L81-N85 PolarHBondContact O-N 2.96Å; R82-N85 PolarHBondContact O-N 3.31Å
86Q97.4Very high97.1Very high65 Ų6562.1 Ų62.130%0.30432%0.323SS..  trans-91.7156-177.2-71.4166.1-38.100112.1L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.64Å; L81-Q86 PolarHBondContact O-N 2.94Å; Y84-Q86 VanDerWaalsContact C-N 3.25Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Q86-H92 VanDerWaalsContact CD-CE1 3.43Å; Q86-H92 PolarHBondContact NE2-CE1 3.24Å; Q86-Y117 PolarHBondContact OE1-OH 3.42Å
87S95.8Very high97.2Very high83 Ų8361.6 Ų61.658%0.5832%0.32SS*.  trans-76.3145.1177.1173.80000112A89 G90S87-A89 PolarHBondContact O-N 2.88Å; S87-A89 PolarHBondContact OG-N 2.87Å; S87-G90 PolarHBondContact O-N 2.95Å
88E94.1Very high97.2Very high165 Ų16562.7 Ų62.777%0.77132%0.323SS*.THydrogen-bonded Turntrans-67.7-12173.4-62-173.3178.200113.8P14 G90P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.35Å; P14-E88 WeakPolarHBondContact CG-O 3.48Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A94.4Very high97.3Very high80 Ų8056.3 Ų56.366%0.66130%0.299SS*.THydrogen-bonded Turntrans-77.5-17.717800000113.2S87S87-A89 PolarHBondContact O-N 2.88Å; S87-A89 PolarHBondContact OG-N 2.87Å
90G94.6Very high97.4Very high27 Ų2754.9 Ų54.928%0.27829%0.292SS..SBendtrans-77.7140.3-178.400000113.2P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.49Å; S87-G90 PolarHBondContact O-N 2.95Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.48Å
91S97.4Very high97.5Very high79 Ų7956.3 Ų56.355%0.55230%0.3SS*.  trans-82.8131.7163.9-179.50000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.3Å; S12-S91 PolarHBondContact O-OG 3.37Å
92H98.3Very high97.6Very high16 Ų1655 Ų557%0.07429%0.292CS..  trans-132.4151.8-175.7-65.2-78.3000110.3S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 3.05Å; S12-H92 PolarHBondContact OG-N 3.19Å; S12-H92 PolarHBondContact OG-O 3.49Å; L77-H92 HydrophobicContact CD2-CB 4.14Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.32Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.37Å; Q86-H92 VanDerWaalsContact CD-CE1 3.43Å; Q86-H92 PolarHBondContact NE2-CE1 3.24Å; G90-H92 PolarHBondContact O-CD2 3.48Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.12Å; H92-Y117 AromaticContact ND1-CZ 3.82Å; H92-Y117 PolarHBondContact ND1-OH 3.4Å; H92-Y117 VanDerWaalsContact ND1-OH 3.16Å; H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 WeakPolarHBondContact CB-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 2.94Å; H92-D118 IonicContact CG-OD1 3.74Å; H92-D118 IonicContact CG-OD2 2.84Å; H92-D118 IonicContact ND1-OD1 3Å; H92-D118 IonicContact ND1-OD2 3.85Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å
93T98.6Very high97.6Very high37 Ų3747.2 Ų47.223%0.22726%0.264CS..EExtended strand (participates in β ladder)trans-122.4132.8-177.2-52.40000110.4T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.92Å; A10-T93 CarbonylContact O-C 3.51Å; A10-T93 WeakPolarHBondContact O-CA 3.25Å; M11-T93 HydrophobicContact CG-CG2 4.1Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.45Å; T93-D118 PolarHBondContact N-OD1 2.8Å; T93-D118 PolarHBondContact O-N 2.98Å
94W98.6Very high97.5Very high7 Ų751.2 Ų51.23%0.02730%0.296CS..EExtended strand (participates in β ladder)trans-117.4125.5170.5-174-71.6000108.8A10 Y73 N76 L77 A80 Y115 Y117 Y122A10-W94 HydrophobicContact CB-CB 4.38Å; A10-W94 PolarHBondContact N-O 2.75Å; A10-W94 PolarHBondContact O-N 3.36Å; Y73-W94 AromaticContact CD1-CD1 3.23Å; Y73-W94 HydrophobicContact CD1-CG 4.06Å; Y73-W94 AromaticContact CD1-NE1 3.77Å; Y73-W94 AromaticContact CE1-CD1 3.25Å; Y73-W94 HydrophobicContact CE1-CG 4.41Å; Y73-W94 AromaticContact CE1-NE1 3.51Å; N76-W94 HydrophobicContact CB-CD2 4.11Å; N76-W94 HydrophobicContact CB-CE3 4.21Å; N76-W94 HydrophobicContact CB-CH2 4.37Å; N76-W94 HydrophobicContact CB-CZ2 4.27Å; N76-W94 HydrophobicContact CB-CZ3 4.35Å; L77-W94 HydrophobicContact CD2-CB 3.84Å; L77-W94 HydrophobicContact CG-CB 4.17Å; A80-W94 HydrophobicContact CB-CE3 4.34Å; A80-W94 HydrophobicContact CB-CZ3 4.09Å; W94-Y115 AromaticContact CZ2-CD1 3.91Å; W94-Y115 HydrophobicContact CZ2-CD1 3.91Å; W94-Y115 HydrophobicContact CZ2-CG 4.36Å; W94-Y115 AromaticContact NE1-CD1 3.55Å; W94-Y117 AromaticContact CE3-CD2 3.8Å; W94-Y117 HydrophobicContact CE3-CD2 3.8Å; W94-Y117 HydrophobicContact CE3-CG 4.45Å; W94-Y117 HydrophobicContact CZ3-CD2 4.4Å; W94-Y122 AromaticContact CH2-CD1 3.62Å; W94-Y122 HydrophobicContact CH2-CD1 3.62Å; W94-Y122 AromaticContact CH2-CE1 3.52Å; W94-Y122 HydrophobicContact CH2-CE1 3.52Å; W94-Y122 HydrophobicContact CH2-CG 4.39Å; W94-Y122 HydrophobicContact CZ2-CD1 4.22Å; W94-Y122 HydrophobicContact CZ2-CE1 4.38Å; W94-Y122 HydrophobicContact CZ3-CD1 4.29Å; W94-Y122 HydrophobicContact CZ3-CE1 4.23Å
95Q98.7Very high97.4Very high75 Ų7552.9 Ų52.935%0.3531%0.309SS..EExtended strand (participates in β ladder)trans-121.5149.6-178.4-60.4173.6-90.900110.6Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.55Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.18Å; T9-Q95 HydrophobicContact CG2-CG 4.29Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; Q95-A116 HydrophobicContact CB-CB 4.26Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 2.95Å
96T98.5Very high97.4Very high5 Ų546.2 Ų46.23%0.03128%0.277CS..EExtended strand (participates in β ladder)trans-141.9137.3175.1-56.50000109.9F7 Y8 Y73 Y98 Q114 Y115F7-T96 WeakPolarHBondContact CA-O 3.39Å; Y8-T96 PolarHBondContact N-O 3.5Å; Y8-T96 PolarHBondContact O-N 3.15Å; Y73-T96 VanDerWaalsContact CE1-OG1 3.25Å; Y73-T96 WeakPolarHBondContact CE1-OG1 3.12Å; Y73-T96 WeakPolarHBondContact OH-CB 3.42Å; Y73-T96 WeakPolarHBondContact OH-CG2 3.43Å; Y73-T96 PolarHBondContact OH-OG1 3.12Å; T96-Y98 HydrophobicContact CG2-CD1 4.23Å; T96-Q114 WeakPolarHBondContact CA-O 3.29Å; T96-Y115 HydrophobicContact CG2-CD1 3.77Å; T96-Y115 HydrophobicContact CG2-CE1 3.46Å; T96-Y115 VanDerWaalsContact CG2-CE1 3.46Å; T96-Y115 HydrophobicContact CG2-CG 4.41Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.19Å; T96-Y115 VanDerWaalsContact OG1-CE1 3.28Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.08Å
97M98.7Very high97.4Very high24 Ų2451.3 Ų51.312%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-127.1127.9168.8-176-78.7-72.700108Y6 F7 H112 N113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.16Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.69Å; F7-M97 HydrophobicContact CE1-CB 4.19Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.09Å; M97-H112 HydrophobicContact CE-CB 4.05Å; M97-H112 HydrophobicContact SD-CB 4.03Å; M97-N113 WeakPolarHBondContact O-CA 3.07Å; M97-Q114 HydrophobicContact CB-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.91Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 3.07Å
98Y98.8Very high97.5Very high30 Ų3049.9 Ų49.912%0.11828%0.279CS..EExtended strand (participates in β ladder)trans-144.5159.317271.7-87.5000110.5R5 Y6 Y8 T96 H112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.45Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.48Å; Y6-Y98 HydrophobicContact CD2-CD2 4.49Å; Y6-Y98 AromaticContact CD2-CE2 3.65Å; Y6-Y98 HydrophobicContact CD2-CE2 3.65Å; Y6-Y98 AromaticContact CD2-CZ 3.69Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.42Å; Y6-Y98 HydrophobicContact CE2-CE2 4.44Å; Y6-Y98 HydrophobicContact CG-CE1 4.26Å; Y6-Y98 HydrophobicContact CG-CE2 4.16Å; Y6-Y98 AromaticContact CG-CZ 3.71Å; Y6-Y98 PolarHBondContact N-O 3.31Å; Y6-Y98 PolarHBondContact O-N 2.76Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 HydrophobicContact CE1-CE1 4.13Å; Y8-Y98 AromaticContact CE2-CE1 3.62Å; Y8-Y98 HydrophobicContact CE2-CE1 3.62Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 PolarHBondContact OH-OH 2.91Å; T96-Y98 HydrophobicContact CG2-CD1 4.23Å; Y98-H112 CarbonylContact C-O 3.56Å; Y98-H112 WeakPolarHBondContact CA-O 3.31Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.15Å; Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å
99G98.8Very high97.7Very high0 Ų047.6 Ų47.60%027%0.271CS..EExtended strand (participates in β ladder)trans155.1-172.6179.700000113.5M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.42Å; G99-G111 CarbonylContact O-C 3.51Å; G99-H112 PolarHBondContact N-O 2.89Å; G99-H112 PolarHBondContact O-N 3.29Å; G99-L159 WeakPolarHBondContact O-CD2 3.32Å
100C98.8Very high97.9Very high0 Ų048.8 Ų48.80%026%0.259CS..EExtended strand (participates in β ladder)trans-132.5145-171.850.20000111.1S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.1Å; M4-C100 PolarHBondContact N-O 3.24Å; M4-C100 PolarHBondContact O-N 3.2Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.44Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 PolarHBondContact SG-O 3.18Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.35Å; C100-V164 HydrophobicContact CB-CG2 4.36Å
101D98.8Very high98Very high32 Ų3247.7 Ų47.717%0.17125%0.247CC..EExtended strand (participates in β ladder)trans-109.5136171.5-55.3-29.2000108.9H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.28Å; S3-D101 WeakPolarHBondContact CB-OD1 3.33Å; R5-D101 IonicContact CZ-OD1 3.5Å; R5-D101 IonicContact NE-OD1 2.68Å; R5-D101 PolarHBondContact NE-OD1 3.24Å; R5-D101 VanDerWaalsContact NH2-CG 3.34Å; R5-D101 IonicContact NH2-OD1 3.51Å; R5-D101 PolarHBondContact NH2-OD1 3.23Å; R5-D101 IonicContact NH2-OD2 2.7Å; R5-D101 PolarHBondContact NH2-OD2 3Å; R5-D101 VanDerWaalsContact NH2-OD2 3.12Å; D101-L109 PolarHBondContact O-N 3.44Å; D101-R110 HydrophobicContact CB-CB 4.5Å; D101-R110 PolarHBondContact N-O 2.97Å; D101-R110 PolarHBondContact O-N 2.78Å; D101-H112 IonicContact OD1-NE2 3.79Å; D101-H112 IonicContact OD2-CD2 3.64Å; D101-H112 IonicContact OD2-CE1 3.74Å; D101-H112 IonicContact OD2-NE2 2.65Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å
102V98.7Very high98.1Very high1 Ų144.7 Ų44.71%0.00622%0.224CC..EExtended strand (participates in β ladder)trans-124.9146.5-179.9-59.90000112.5S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.45Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.34Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 3.43Å; H2-V102 PolarHBondContact O-N 3Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; V102-R107 WeakPolarHBondContact CB-O 3.2Å; V102-V164 HydrophobicContact CG1-CB 4.48Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97.9Very high98.1Very high4 Ų444.2 Ų44.24%0.04122%0.222CC..  trans-73.3175.4173.400000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.31Å; G103-G106 WeakPolarHBondContact O-CA 3.04Å; G103-G106 PolarHBondContact O-N 3.04Å; G103-R107 PolarHBondContact N-O 2.76Å
104P96.1Very high98.1Very high131 Ų13146 Ų4685%0.85123%0.228SC*.THydrogen-bonded Turntrans-59.5-25.8172.9-22.934.1000113.7G106P104-G106 PolarHBondContact O-N 2.82Å
105D96.2Very high98.1Very high97 Ų9747.1 Ų47.152%0.51923%0.233SC..THydrogen-bonded Turntrans-79.71.5173.467.9-11.5000113.1G103 R107G103-D105 PolarHBondContact O-N 3.31Å; D105-R107 PolarHBondContact O-N 2.05Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 3.04Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 WeakPolarHBondContact OD2-CG 3.12Å; D105-R107 IonicContact OD2-NE 3.56Å
106G95.4Very high98.1Very high13 Ų1344.3 Ų44.313%0.13422%0.222CC..  trans72.53.7-17800000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.04Å; G103-G106 PolarHBondContact O-N 3.04Å; P104-G106 PolarHBondContact O-N 2.82Å; G106-V164 WeakPolarHBondContact O-CG1 3.4Å; G106-R168 PolarHBondContact O-NE 2.95Å; G106-R168 PolarHBondContact O-NH2 3.3Å
107R97.6Very high98.1Very high172 Ų17244.6 Ų44.665%0.64922%0.222SC*.  trans-77.5149.1179.1-65.5-173.8-179165.7-2.3111V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.44Å; V102-R107 WeakPolarHBondContact CB-O 3.2Å; G103-R107 PolarHBondContact N-O 2.76Å; D105-R107 PolarHBondContact O-N 2.05Å; D105-R107 WeakPolarHBondContact OD1-CB 3.43Å; D105-R107 PolarHBondContact OD1-N 3.04Å; D105-R107 WeakPolarHBondContact OD2-CD 3.49Å; D105-R107 WeakPolarHBondContact OD2-CG 3.12Å; D105-R107 IonicContact OD2-NE 3.56Å; R107-L109 PolarHBondContact O-N 2.86Å
108L98.4Very high98.1Very high52 Ų5246.5 Ų46.527%0.27223%0.233SC..EExtended strand (participates in β ladder)trans-59.3125.8176-174.771.4000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; L108-L129 HydrophobicContact CD2-CD1 4.17Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L108-V164 HydrophobicContact CB-CG2 4.06Å; L108-V164 HydrophobicContact CD1-CG2 3.85Å
109L98.3Very high98.1Very high117 Ų11747.8 Ų47.861%0.61326%0.255SS*.EExtended strand (participates in β ladder)trans-95.4-44.6168.4-64.8177.7000110.6D101 R107D101-L109 PolarHBondContact O-N 3.44Å; R107-L109 PolarHBondContact O-N 2.86Å
110R97.9Very high98.1Very high106 Ų10655.4 Ų55.440%0.429%0.289SS..EExtended strand (participates in β ladder)trans-155.7139.9-177.2-173.2170.4171.4157.65.7111.3C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.44Å; D101-R110 HydrophobicContact CB-CB 4.5Å; D101-R110 PolarHBondContact N-O 2.97Å; D101-R110 PolarHBondContact O-N 2.78Å; L108-R110 WeakPolarHBondContact CD1-O 3.4Å; R110-H112 VanDerWaalsContact CD-CE1 3.41Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 3Å; R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 2.68Å; R110-E127 IonicContact NE-OE1 2.97Å; R110-E127 IonicContact NH1-OE1 3.76Å; R110-E127 PolarHBondContact NH1-OE1 2.86Å; R110-E127 IonicContact NH2-OE1 3.35Å; R110-E127 PolarHBondContact NH2-OE1 2.97Å
111G98.5Very high98Very high3 Ų361.4 Ų61.43%0.03132%0.321CS..EExtended strand (participates in β ladder)trans-104.4151.3167.300000110.8G99G99-G111 CarbonylContact O-C 3.51Å
112H98.6Very high98Very high17 Ų1760 Ų608%0.07931%0.313CS..EExtended strand (participates in β ladder)trans-132.1138.3179.9-56.3-92.4000109.6R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 3.24Å; R5-H112 PolarHBondContact NH2-NE2 2.71Å; R5-H112 VanDerWaalsContact NH2-NE2 3.15Å; M97-H112 HydrophobicContact CE-CB 4.05Å; M97-H112 HydrophobicContact SD-CB 4.03Å; Y98-H112 CarbonylContact C-O 3.56Å; Y98-H112 WeakPolarHBondContact CA-O 3.31Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.15Å; G99-H112 PolarHBondContact N-O 2.89Å; G99-H112 PolarHBondContact O-N 3.29Å; D101-H112 IonicContact OD1-NE2 3.79Å; D101-H112 IonicContact OD2-CD2 3.64Å; D101-H112 IonicContact OD2-CE1 3.74Å; D101-H112 IonicContact OD2-NE2 2.65Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å; R110-H112 VanDerWaalsContact CD-CE1 3.41Å; R110-H112 WeakPolarHBondContact CD-CE1 3.41Å; R110-H112 PolarHBondContact NE-CE1 3Å
113N98.6Very high98Very high6 Ų660.1 Ų60.13%0.03231%0.313CS..EExtended strand (participates in β ladder)trans-154.3111.1162.7-167-39000109M97 Y115 L125 L155M97-N113 WeakPolarHBondContact O-CA 3.07Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.31Å; N113-Y115 PolarHBondContact OD1-OH 3.48Å; N113-L125 HydrophobicContact CB-CB 4.06Å; N113-L125 HydrophobicContact CB-CD2 4.21Å; N113-L125 WeakPolarHBondContact O-CB 3.37Å; N113-L125 PolarHBondContact O-N 2.88Å; N113-L155 HydrophobicContact CB-CD1 4.26Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.36Å
114Q98.6Very high98.1Very high75 Ų7561.3 Ų61.335%0.3532%0.323SS..EExtended strand (participates in β ladder)trans-143.4148.9-174.363-170.761.700112T96 M97 A124T96-Q114 WeakPolarHBondContact CA-O 3.29Å; M97-Q114 HydrophobicContact CB-CG 4.16Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.91Å; M97-Q114 PolarHBondContact N-O 3.44Å; M97-Q114 PolarHBondContact O-N 3.07Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115Y98.7Very high98.2Very high30 Ų3055.7 Ų55.712%0.11829%0.286CS..EExtended strand (participates in β ladder)trans-126.4142.9-173.9-58.3-97.6000110.1W94 Q95 T96 N113 Y122 I123 W146W94-Y115 AromaticContact CZ2-CD1 3.91Å; W94-Y115 HydrophobicContact CZ2-CD1 3.91Å; W94-Y115 HydrophobicContact CZ2-CG 4.36Å; W94-Y115 AromaticContact NE1-CD1 3.55Å; Q95-Y115 VanDerWaalsContact O-CA 3.3Å; Q95-Y115 WeakPolarHBondContact O-CA 3.46Å; T96-Y115 HydrophobicContact CG2-CD1 3.77Å; T96-Y115 HydrophobicContact CG2-CE1 3.46Å; T96-Y115 VanDerWaalsContact CG2-CE1 3.46Å; T96-Y115 HydrophobicContact CG2-CG 4.41Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.19Å; T96-Y115 VanDerWaalsContact OG1-CE1 3.28Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.08Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.31Å; N113-Y115 PolarHBondContact OD1-OH 3.48Å; Y115-Y122 WeakPolarHBondContact O-CB 3.18Å; Y115-Y122 PolarHBondContact O-N 2.86Å; Y115-I123 HydrophobicContact CD2-CG2 3.71Å; Y115-I123 HydrophobicContact CG-CG2 4.2Å; Y115-I123 PolarHBondContact N-O 2.85Å; Y115-I123 PolarHBondContact O-N 2.82Å; Y115-W146 AromaticContact CD2-CH2 3.71Å; Y115-W146 HydrophobicContact CD2-CH2 3.71Å; Y115-W146 AromaticContact CD2-CZ3 3.98Å; Y115-W146 HydrophobicContact CD2-CZ3 3.98Å; Y115-W146 HydrophobicContact CE1-CH2 4.2Å; Y115-W146 AromaticContact CE2-CH2 3.28Å; Y115-W146 HydrophobicContact CE2-CH2 3.28Å; Y115-W146 HydrophobicContact CE2-CZ2 4.46Å; Y115-W146 AromaticContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CG-CH2 4.33Å; Y115-W146 AromaticContact CZ-CH2 3.58Å
116A98.8Very high98.3Very high15 Ų1553.2 Ų53.212%0.12427%0.272CS..EExtended strand (participates in β ladder)trans-128.4146.5173.500000110.7Q95 K120Q95-A116 HydrophobicContact CB-CB 4.26Å; Q95-A116 PolarHBondContact N-O 3.18Å; Q95-A116 PolarHBondContact O-N 2.95Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å
117Y98.7Very high98.5Very high11 Ų1158.8 Ų58.84%0.04330%0.295CS..EExtended strand (participates in β ladder)trans-124.7126.2175-174.7-118.3000109.8L77 A80 Y84 Q86 H92 T93 W94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.13Å; A80-Y117 HydrophobicContact CB-CD1 4.38Å; A80-Y117 HydrophobicContact CB-CD2 3.98Å; A80-Y117 HydrophobicContact CB-CE1 3.97Å; A80-Y117 HydrophobicContact CB-CE2 3.55Å; A80-Y117 HydrophobicContact CB-CG 4.37Å; Y84-Y117 AromaticContact CD2-CD1 3.7Å; Y84-Y117 HydrophobicContact CD2-CD1 3.7Å; Y84-Y117 AromaticContact CD2-CE1 3.48Å; Y84-Y117 HydrophobicContact CD2-CE1 3.48Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.48Å; Y84-Y117 AromaticContact CE2-CD1 3.42Å; Y84-Y117 HydrophobicContact CE2-CD1 3.42Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.42Å; Y84-Y117 AromaticContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CE1 3.74Å; Y84-Y117 HydrophobicContact CE2-CG 4.33Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Q86-Y117 PolarHBondContact OE1-OH 3.42Å; H92-Y117 HydrophobicContact CB-CE2 3.89Å; H92-Y117 WeakPolarHBondContact CB-OH 3.12Å; H92-Y117 AromaticContact ND1-CZ 3.82Å; H92-Y117 PolarHBondContact ND1-OH 3.4Å; H92-Y117 VanDerWaalsContact ND1-OH 3.16Å; T93-Y117 WeakPolarHBondContact O-CA 3.4Å; T93-Y117 VanDerWaalsContact O-CD2 3.31Å; T93-Y117 WeakPolarHBondContact O-CD2 3.45Å; W94-Y117 AromaticContact CE3-CD2 3.8Å; W94-Y117 HydrophobicContact CE3-CD2 3.8Å; W94-Y117 HydrophobicContact CE3-CG 4.45Å; W94-Y117 HydrophobicContact CZ3-CD2 4.4Å; Y117-G119 PolarHBondContact O-N 2.92Å; Y117-K120 PolarHBondContact N-O 2.86Å; Y117-K120 PolarHBondContact O-N 3.42Å
118D98.3Very high98.5Very high64 Ų6454.4 Ų54.434%0.34229%0.285SS..THydrogen-bonded Turntrans4940.7-174.8-66.3-22.3000113.6H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.4Å; H92-D118 WeakPolarHBondContact CB-OD1 3.29Å; H92-D118 IonicContact CE1-OD2 2.94Å; H92-D118 IonicContact CG-OD1 3.74Å; H92-D118 IonicContact CG-OD2 2.84Å; H92-D118 IonicContact ND1-OD1 3Å; H92-D118 IonicContact ND1-OD2 3.85Å; H92-D118 PolarHBondContact ND1-OD2 2.82Å; T93-D118 PolarHBondContact N-OD1 2.8Å; T93-D118 PolarHBondContact O-N 2.98Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.84Å
119G97.7Very high98.5Very high57 Ų5752.3 Ų52.359%0.58827%0.274SS*.THydrogen-bonded Turntrans77.26.5177.800000115.2Y117Y117-G119 PolarHBondContact O-N 2.92Å
120K98.6Very high98.5Very high161 Ų16150.2 Ų50.270%0.727%0.269SS*.EExtended strand (participates in β ladder)trans-111.5144.5175.5-63.1179.9-178.6178.20110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.39Å; A116-K120 VanDerWaalsContact CB-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.28Å; Y117-K120 PolarHBondContact N-O 2.86Å; Y117-K120 PolarHBondContact O-N 3.42Å; D118-K120 VanDerWaalsContact C-N 3.29Å; D118-K120 PolarHBondContact O-N 2.84Å; K120-Y122 PolarHBondContact O-N 2.88Å
121D98.7Very high98.5Very high125 Ų12547 Ų4767%0.66826%0.262SS*.EExtended strand (participates in β ladder)trans-53135.1173.7-69.1-24.5000110.5A135D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å
122Y98.7Very high98.5Very high3 Ų347.4 Ų47.41%0.01226%0.263CS..EExtended strand (participates in β ladder)trans-111.1-65179.1-178.8-109.4000110.1Y83 Y84 W94 Y115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.44Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.22Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.31Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.39Å; W94-Y122 AromaticContact CH2-CD1 3.62Å; W94-Y122 HydrophobicContact CH2-CD1 3.62Å; W94-Y122 AromaticContact CH2-CE1 3.52Å; W94-Y122 HydrophobicContact CH2-CE1 3.52Å; W94-Y122 HydrophobicContact CH2-CG 4.39Å; W94-Y122 HydrophobicContact CZ2-CD1 4.22Å; W94-Y122 HydrophobicContact CZ2-CE1 4.38Å; W94-Y122 HydrophobicContact CZ3-CD1 4.29Å; W94-Y122 HydrophobicContact CZ3-CE1 4.23Å; Y115-Y122 WeakPolarHBondContact O-CB 3.18Å; Y115-Y122 PolarHBondContact O-N 2.86Å; K120-Y122 PolarHBondContact O-N 2.88Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 2.93Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.14Å; Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.87Å; Y122-A139 HydrophobicContact CE1-CB 4.36Å; Y122-A139 HydrophobicContact CE2-CB 3.77Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.85Å
123I98.8Very high98.5Very high3 Ų350.4 Ų50.42%0.01528%0.283CS..EExtended strand (participates in β ladder)trans-149.7142.8177.9-162.6173000109.9Y115 W132 T133 A134 A139 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.71Å; Y115-I123 HydrophobicContact CG-CG2 4.2Å; Y115-I123 PolarHBondContact N-O 2.85Å; Y115-I123 PolarHBondContact O-N 2.82Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; I123-T133 WeakPolarHBondContact CA-O 3.3Å; I123-A134 HydrophobicContact CG1-CB 4.47Å; I123-A139 HydrophobicContact CB-CB 4.48Å; I123-T142 HydrophobicContact CD1-CG2 4.19Å; I123-Q143 HydrophobicContact CD1-CB 3.83Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.26Å; I123-W146 HydrophobicContact CG2-CE3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 3.94Å; I123-W146 HydrophobicContact CG2-CZ3 3.58Å
124A98.8Very high98.5Very high30 Ų3051.2 Ų51.225%0.24829%0.29CS..EExtended strand (participates in β ladder)trans-134.2139.6178.500000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.91Å
125L98.8Very high98.5Very high13 Ų1350.5 Ų50.57%0.06830%0.297CS..EExtended strand (participates in β ladder)trans-71.6126.8168-175.268.4000108.1N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 4.06Å; N113-L125 HydrophobicContact CB-CD2 4.21Å; N113-L125 WeakPolarHBondContact O-CB 3.37Å; N113-L125 PolarHBondContact O-N 2.88Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.71Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.32Å; L125-W132 HydrophobicContact CD1-CH2 4.12Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.27Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-L155 HydrophobicContact CD2-CB 4.14Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å
126N98.8Very high98.5Very high44 Ų4451.6 Ų51.624%0.23531%0.305CS..  trans-70.5163.7179.9-67.9-29.6000111.2D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.92Å; N126-L129 PolarHBondContact O-N 2.88Å; N126-S131 WeakPolarHBondContact CB-O 3.26Å; N126-S131 WeakPolarHBondContact CB-OG 3.39Å; N126-S131 PolarHBondContact N-O 3.39Å; N126-S131 PolarHBondContact ND2-OG 2.92Å; N126-T133 PolarHBondContact ND2-OG1 2.98Å; N126-T133 WeakPolarHBondContact OD1-CB 3.21Å; N126-T133 PolarHBondContact OD1-OG1 3.14Å
127E98.1Very high98.5Very high130 Ų13056.2 Ų56.261%0.60733%0.332SS*.THydrogen-bonded Turntrans-59.3-22.3-178.8-66.2-176.8-171.700113.5R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.46Å; R110-E127 IonicContact CZ-OE1 2.68Å; R110-E127 IonicContact NE-OE1 2.97Å; R110-E127 IonicContact NH1-OE1 3.76Å; R110-E127 PolarHBondContact NH1-OE1 2.86Å; R110-E127 IonicContact NH2-OE1 3.35Å; R110-E127 PolarHBondContact NH2-OE1 2.97Å; E127-L129 PolarHBondContact O-N 2.99Å
128D98.1Very high98.4Very high81 Ų8155.9 Ų55.943%0.43333%0.332SS..THydrogen-bonded Turntrans-71.2-8.1174.768.120.2000114.1N126 S130 S131N126-D128 PolarHBondContact O-N 2.92Å; D128-S130 PolarHBondContact O-N 2.91Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.28Å; D128-S130 PolarHBondContact OD1-N 2.79Å; D128-S130 PolarHBondContact OD1-OG 2.91Å; D128-S130 PolarHBondContact OD2-OG 3.35Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.81Å; D128-S131 PolarHBondContact OD1-OG 3.42Å; D128-S131 WeakPolarHBondContact OD2-CB 3.44Å; D128-S131 PolarHBondContact OD2-OG 3.41Å
129L98.3Very high98.4Very high8 Ų852.9 Ų52.94%0.04232%0.315CS..SBendtrans53.629.3-177-51.4-178000113.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.17Å; L125-L129 HydrophobicContact CD2-CB 4.44Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; N126-L129 PolarHBondContact O-N 2.88Å; E127-L129 PolarHBondContact O-N 2.99Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.31Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.26Å
130S98.1Very high98.5Very high73 Ų7353.7 Ų53.751%0.5130%0.304SS..SBendtrans-140-23.7-175.468.70000113.6D128D128-S130 PolarHBondContact O-N 2.91Å; D128-S130 VanDerWaalsContact O-N 3.17Å; D128-S130 WeakPolarHBondContact OD1-CA 3.28Å; D128-S130 PolarHBondContact OD1-N 2.79Å; D128-S130 PolarHBondContact OD1-OG 2.91Å; D128-S130 PolarHBondContact OD2-OG 3.35Å
131S98.3Very high98.5Very high37 Ų3749 Ų4926%0.25929%0.286SS..  trans-122.6164.7-178.870.70000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.26Å; N126-S131 WeakPolarHBondContact CB-OG 3.39Å; N126-S131 PolarHBondContact N-O 3.39Å; N126-S131 PolarHBondContact ND2-OG 2.92Å; D128-S131 VanDerWaalsContact CG-OG 3.28Å; D128-S131 PolarHBondContact OD1-N 2.81Å; D128-S131 PolarHBondContact OD1-OG 3.42Å; D128-S131 WeakPolarHBondContact OD2-CB 3.44Å; D128-S131 PolarHBondContact OD2-OG 3.41Å
132W98.8Very high98.4Very high12 Ų1243.6 Ų43.65%0.04526%0.258CS..EExtended strand (participates in β ladder)trans-121.7145.1-175-6194000111.6I123 A124 L125 Q143 W146 E151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.37Å; I123-W132 HydrophobicContact CD1-CE3 4.16Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.33Å; I123-W132 HydrophobicContact CG1-CE3 4.01Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.16Å; L125-W132 HydrophobicContact CB-CZ3 3.71Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.32Å; L125-W132 HydrophobicContact CD1-CH2 4.12Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.27Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.27Å; W132-W146 HydrophobicContact CD2-CE3 4.01Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.07Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; W132-E151 HydrophobicContact CZ2-CB 4.29Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å
133T98.8Very high98.4Very high81 Ų8145.4 Ų45.450%0.49727%0.266SS..EExtended strand (participates in β ladder)trans-107.9115.8164.5-65.60000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.3Å; A124-T133 PolarHBondContact N-O 3.31Å; A124-T133 PolarHBondContact O-N 2.91Å; N126-T133 PolarHBondContact ND2-OG1 2.98Å; N126-T133 WeakPolarHBondContact OD1-CB 3.21Å; N126-T133 PolarHBondContact OD1-OG1 3.14Å
134A98.7Very high98.4Very high23 Ų2352.9 Ų52.919%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-95.6132.4174.800000110.5I123 A139 Q140 Q143I123-A134 HydrophobicContact CG1-CB 4.47Å; A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.9Å; A134-Q143 HydrophobicContact CB-CB 4.44Å
135A98.5Very high98.4Very high60 Ų6056.9 Ų56.950%0.49631%0.306SS..SBendtrans-73.5-30.9-176.400000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.34Å; Y122-A135 WeakPolarHBondContact O-CB 3.42Å; Y122-A135 PolarHBondContact O-N 2.93Å
136D98.3Very high98.4Very high53 Ų5358.6 Ų58.628%0.28331%0.311SS..SBendtrans-153.5-174.8-178.265.926.9000113.3Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.43Å; Y84-D136 PolarHBondContact OH-OD1 3.25Å; Y84-D136 PolarHBondContact OH-OD2 3.44Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.47Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.27Å; D136-A138 PolarHBondContact OD1-N 2.92Å; D136-A139 PolarHBondContact O-N 2.95Å; D136-A139 PolarHBondContact OD1-N 2.88Å; D136-Q140 WeakPolarHBondContact O-CG 3.47Å; D136-Q140 PolarHBondContact O-N 2.89Å
137T98.3Very high98.4Very high111 Ų11161.2 Ų61.268%0.68132%0.322SS*.Hα-helixtrans-65-27.8-179.351.50000113.8
138A97.9Very high98.4Very high5 Ų559.3 Ų59.34%0.04133%0.329CS..Hα-helixtrans-71.7-46.3175.400000109.9Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CD1-CB 4.17Å; Y84-A138 HydrophobicContact CE1-CB 3.6Å; Y84-A138 HydrophobicContact CE2-CB 3.97Å; Y84-A138 VanDerWaalsContact CZ-CB 3.49Å; Y122-A138 HydrophobicContact CE2-CB 4.38Å; Y122-A138 PolarHBondContact OH-O 3.14Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.47Å; D136-A138 WeakPolarHBondContact OD1-CA 3.37Å; D136-A138 WeakPolarHBondContact OD1-CB 3.27Å; D136-A138 PolarHBondContact OD1-N 2.92Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.49Å; A138-I141 VanDerWaalsContact O-CB 3.32Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 PolarHBondContact O-N 3.4Å
139A98.3Very high98.4Very high0 Ų057.8 Ų57.80%033%0.328CS..Hα-helixtrans-61.6-34174.600000113.2Y122 I123 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.49Å; Y122-A139 HydrophobicContact CD2-CB 3.87Å; Y122-A139 HydrophobicContact CE1-CB 4.36Å; Y122-A139 HydrophobicContact CE2-CB 3.77Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.37Å; I123-A139 HydrophobicContact CB-CB 4.48Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 2.95Å; D136-A139 PolarHBondContact OD1-N 2.88Å; A139-I141 PolarHBondContact O-N 3.42Å; A139-T142 WeakPolarHBondContact O-CA 3.21Å; A139-T142 WeakPolarHBondContact O-CB 3.18Å; A139-T142 PolarHBondContact O-N 3.04Å; A139-Q143 PolarHBondContact O-N 3.39Å
140Q98.6Very high98.4Very high74 Ų7464.8 Ų64.835%0.34635%0.353SS..Hα-helixtrans-60.2-28.5173.6-74.9172.710.500113A134 D136 A138 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.9Å; D136-Q140 WeakPolarHBondContact O-CG 3.47Å; D136-Q140 PolarHBondContact O-N 2.89Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.49Å; Q140-Q143 PolarHBondContact O-N 3.07Å; Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.34Å; Q140-R144 VanDerWaalsContact O-N 3.12Å
141I98.4Very high98.4Very high62 Ų6264.2 Ų64.232%0.31834%0.343SS..Hα-helixtrans-67.4-42.9173.9-57.7168.5000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.21Å; Y83-I141 HydrophobicContact CE1-CD1 4.33Å; Y83-I141 HydrophobicContact CE1-CG2 4.03Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.09Å; Y83-I141 HydrophobicContact CG-CD1 4.36Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.49Å; A138-I141 VanDerWaalsContact O-CB 3.32Å; A138-I141 WeakPolarHBondContact O-CB 3.39Å; A138-I141 PolarHBondContact O-N 3.4Å; A139-I141 PolarHBondContact O-N 3.42Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.18Å
142T98.2Very high98.4Very high13 Ų1362.8 Ų62.88%0.0833%0.333CS..Hα-helixtrans-63.5-45.5173.5-67.50000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.85Å; I123-T142 HydrophobicContact CD1-CG2 4.19Å; A139-T142 WeakPolarHBondContact O-CA 3.21Å; A139-T142 WeakPolarHBondContact O-CB 3.18Å; A139-T142 PolarHBondContact O-N 3.04Å; T142-R144 PolarHBondContact O-N 3.24Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 2.63Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.63Å; T142-W146 VanDerWaalsContact CG2-CE2 3.46Å; T142-W146 HydrophobicContact CG2-CE3 4.01Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CH2 4.06Å; T142-W146 HydrophobicContact CG2-CZ2 3.71Å; T142-W146 HydrophobicContact CG2-CZ3 4.22Å; T142-W146 PolarHBondContact O-N 2.89Å
143Q98.6Very high98.3Very high40 Ų4067.5 Ų67.519%0.18736%0.356CS..Hα-helixtrans-51.9-52.3177.7177.7174.18.500111.8I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.83Å; W132-Q143 HydrophobicContact CB-CG 4.08Å; W132-Q143 PolarHBondContact O-NE2 3.27Å; A134-Q143 HydrophobicContact CB-CB 4.44Å; A139-Q143 PolarHBondContact O-N 3.39Å; Q140-Q143 PolarHBondContact O-N 3.07Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.32Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.08Å; Q143-E147 WeakPolarHBondContact O-CB 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 3.42Å
144R98.6Very high98.3Very high160 Ų16069.6 Ų69.660%0.60436%0.36SS*.Hα-helixtrans-59.2-38.2179.6-68.5171.5-166.1154.97.7112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.4Å; Q140-R144 PolarHBondContact O-N 3.34Å; Q140-R144 VanDerWaalsContact O-N 3.12Å; T142-R144 PolarHBondContact O-N 3.24Å; R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 2.8Å; R144-A148 VanDerWaalsContact O-N 3.08Å
145K98.1Very high98.3Very high114 Ų11470 Ų7050%0.49636%0.359SS..Hα-helixtrans-65.9-45.2176.8-71.4177.5173.6-176.80111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.18Å; I141-K145 WeakPolarHBondContact O-CG 3.49Å; I141-K145 PolarHBondContact O-N 3.18Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 2.63Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 3.32Å; K145-A148 PolarHBondContact O-N 3.13Å; K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.29Å
146W98.4Very high98.3Very high49 Ų4972.3 Ų72.319%0.18636%0.355CS..Hα-helixtrans-71-35-178.3-72.81.1000112.9Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 AromaticContact CD2-CH2 3.71Å; Y115-W146 HydrophobicContact CD2-CH2 3.71Å; Y115-W146 AromaticContact CD2-CZ3 3.98Å; Y115-W146 HydrophobicContact CD2-CZ3 3.98Å; Y115-W146 HydrophobicContact CE1-CH2 4.2Å; Y115-W146 AromaticContact CE2-CH2 3.28Å; Y115-W146 HydrophobicContact CE2-CH2 3.28Å; Y115-W146 HydrophobicContact CE2-CZ2 4.46Å; Y115-W146 AromaticContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CG-CH2 4.33Å; Y115-W146 AromaticContact CZ-CH2 3.58Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.26Å; I123-W146 HydrophobicContact CG2-CE3 4.42Å; I123-W146 HydrophobicContact CG2-CH2 3.94Å; I123-W146 HydrophobicContact CG2-CZ3 3.58Å; W132-W146 HydrophobicContact CD2-CE3 4.01Å; W132-W146 AromaticContact CE2-CE3 3.82Å; W132-W146 AromaticContact CE3-CE3 3.87Å; W132-W146 HydrophobicContact CE3-CE3 3.87Å; W132-W146 AromaticContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CE3-CZ3 3.96Å; W132-W146 HydrophobicContact CH2-CD2 4.39Å; W132-W146 AromaticContact CH2-CE3 3.29Å; W132-W146 HydrophobicContact CH2-CE3 3.29Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CB 4.48Å; W132-W146 HydrophobicContact CZ2-CD2 4.31Å; W132-W146 AromaticContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.47Å; W132-W146 HydrophobicContact CZ2-CZ3 4.07Å; W132-W146 AromaticContact CZ3-CE3 3.53Å; W132-W146 HydrophobicContact CZ3-CE3 3.53Å; W132-W146 AromaticContact CZ3-CZ3 3.34Å; W132-W146 HydrophobicContact CZ3-CZ3 3.34Å; T142-W146 HydrophobicContact CG2-CD2 3.63Å; T142-W146 VanDerWaalsContact CG2-CE2 3.46Å; T142-W146 HydrophobicContact CG2-CE3 4.01Å; T142-W146 HydrophobicContact CG2-CG 4.12Å; T142-W146 HydrophobicContact CG2-CH2 4.06Å; T142-W146 HydrophobicContact CG2-CZ2 3.71Å; T142-W146 HydrophobicContact CG2-CZ3 4.22Å; T142-W146 PolarHBondContact O-N 2.89Å; Q143-W146 PolarHBondContact O-N 3.34Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 2.97Å; W146-R150 PolarHBondContact O-N 2.88Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3.44Å
147E98.5Very high98.3Very high99 Ų9972.9 Ų72.946%0.46337%0.367SS..Hα-helixtrans-64-46.7170.6-73.1170173.300111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.27Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.31Å; Q143-E147 PolarHBondContact NE2-OE1 3.08Å; Q143-E147 WeakPolarHBondContact O-CB 3.5Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 3.42Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 2.83Å; E147-R150 PolarHBondContact O-N 3.39Å; E147-R150 VanDerWaalsContact O-N 3.14Å
148A98.4Very high98.3Very high90 Ų9070.4 Ų70.474%0.74435%0.345SS*.Hα-helixtrans-63-35177.300000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.49Å; R144-A148 PolarHBondContact O-N 2.8Å; R144-A148 VanDerWaalsContact O-N 3.08Å; K145-A148 PolarHBondContact O-N 3.13Å
149A98.2Very high98.3Very high50 Ų5070.2 Ų70.241%0.41334%0.344SS..THydrogen-bonded Turntrans-87-2.1177.300000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.42Å; K145-A149 PolarHBondContact O-N 3.29Å; W146-A149 CarbonylContact O-C 3.5Å; W146-A149 PolarHBondContact O-N 2.97Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 2.83Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 3.38Å
150R98Very high98.3Very high155 Ų15574.6 Ų74.659%0.58536%0.364SS*.THydrogen-bonded Turntrans53.738.5-176.9-60.5175.9169.2-131.66.5113.7W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.88Å; E147-R150 PolarHBondContact O-N 3.39Å; E147-R150 VanDerWaalsContact O-N 3.14Å; R150-A152 PolarHBondContact O-N 2.74Å; R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 3.63Å; R150-E153 IonicContact NE-OE1 3.58Å; R150-E153 IonicContact NH1-OE1 3.62Å; R150-E153 PolarHBondContact NH1-OE1 3Å; R150-E153 IonicContact NH1-OE2 2.85Å; R150-E153 WeakPolarHBondContact O-CB 3.43Å; R150-E153 PolarHBondContact O-N 3.33Å; R150-E153 VanDerWaalsContact O-N 3.09Å
151E97.9Very high98.3Very high60 Ų6072 Ų7228%0.2836%0.357SS..Hα-helixtrans-59.4-33.4-177.5-66.9-68.8176.200112.7W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.29Å; W146-E151 HydrophobicContact CB-CB 3.96Å; W146-E151 HydrophobicContact CB-CG 3.85Å; W146-E151 HydrophobicContact CG-CB 4.16Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3.44Å; A149-E151 VanDerWaalsContact C-N 3.25Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 3.38Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 3.46Å; E151-Q154 PolarHBondContact O-N 2.9Å; E151-L155 WeakPolarHBondContact O-CG 3.15Å; E151-L155 PolarHBondContact O-N 3.12Å
152A98.4Very high98.3Very high8 Ų872.2 Ų72.27%0.06636%0.359CS..Hα-helixtrans-60-35.6177.900000112.5L125 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; W132-A152 HydrophobicContact CZ2-CB 4.32Å; R150-A152 PolarHBondContact O-N 2.74Å; A152-Q154 PolarHBondContact O-N 2.73Å; A152-L155 PolarHBondContact O-N 2.88Å; A152-R156 WeakPolarHBondContact O-CB 3.43Å; A152-R156 PolarHBondContact O-N 3.33Å
153E98.1Very high98.3Very high110 Ų11071.6 Ų71.651%0.51436%0.355SS..Hα-helixtrans-64.9-40178.4-62.8176-169.400111.2R150 E151 A157R150-E153 HydrophobicContact CB-CG 4.24Å; R150-E153 WeakPolarHBondContact CD-OE1 3.39Å; R150-E153 IonicContact CZ-OE1 3.63Å; R150-E153 IonicContact NE-OE1 3.58Å; R150-E153 IonicContact NH1-OE1 3.62Å; R150-E153 PolarHBondContact NH1-OE1 3Å; R150-E153 IonicContact NH1-OE2 2.85Å; R150-E153 WeakPolarHBondContact O-CB 3.43Å; R150-E153 PolarHBondContact O-N 3.33Å; R150-E153 VanDerWaalsContact O-N 3.09Å; E151-E153 VanDerWaalsContact C-N 3.26Å; E151-E153 PolarHBondContact O-N 3.46Å; E153-A157 WeakPolarHBondContact O-CB 3.44Å; E153-A157 PolarHBondContact O-N 2.82Å
154Q97.6Very high98.3Very high125 Ų12570 Ų7058%0.58435%0.348SS*.Hα-helixtrans-68.5-44.2177.4-60.8-175.238.400111.6E151 A152 A157 Y158E151-Q154 PolarHBondContact O-N 2.9Å; A152-Q154 PolarHBondContact O-N 2.73Å; Q154-A157 PolarHBondContact O-N 2.94Å; Q154-Y158 PolarHBondContact O-N 2.99Å; Q154-Y158 VanDerWaalsContact O-N 3.08Å
155L98.2Very high98.3Very high32 Ų3268 Ų6817%0.16835%0.345CS..Hα-helixtrans-64.1-42.6177.8-69.1178000111.5N113 L125 W132 E151 A152 A157 Y158 L159N113-L155 HydrophobicContact CB-CD1 4.26Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.36Å; L125-L155 HydrophobicContact CD2-CB 4.14Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.84Å; W132-L155 HydrophobicContact CZ3-CD1 4.47Å; E151-L155 WeakPolarHBondContact O-CG 3.15Å; E151-L155 PolarHBondContact O-N 3.12Å; A152-L155 PolarHBondContact O-N 2.88Å; L155-A157 PolarHBondContact O-N 3.39Å; L155-Y158 PolarHBondContact O-N 3.23Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 2.99Å
156R98.6Very high98.4Very high108 Ų10865.6 Ų65.641%0.40833%0.333SS..Hα-helixtrans-57.9-47.7173.8-178.4179.1175.4166.79.6111.6L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.31Å; A152-R156 WeakPolarHBondContact O-CB 3.43Å; A152-R156 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.74Å; R156-L159 PolarHBondContact O-N 2.95Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.45Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 IonicContact CZ-OE2 3.65Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.84Å; R156-E160 PolarHBondContact NE-OE1 3.4Å; R156-E160 IonicContact NE-OE2 3.64Å; R156-E160 PolarHBondContact NE-OE2 2.94Å; R156-E160 IonicContact NH2-OE1 3.41Å; R156-E160 PolarHBondContact NH2-OE1 3.33Å; R156-E160 IonicContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.15Å; R156-E160 PolarHBondContact O-N 2.91Å
157A98.6Very high98.4Very high65 Ų6563.2 Ų63.254%0.53732%0.324SS..Hα-helixtrans-59.1-39.6178.400000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.44Å; E153-A157 PolarHBondContact O-N 2.82Å; Q154-A157 PolarHBondContact O-N 2.94Å; L155-A157 PolarHBondContact O-N 3.39Å; A157-G161 PolarHBondContact O-N 3.46Å; A157-G161 VanDerWaalsContact O-N 3.11Å
158Y98.4Very high98.4Very high60 Ų6064.2 Ų64.224%0.23532%0.324CS..Iπ-helixtrans-66.4-48.1173.3170.4-97.2000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.83Å; Y98-Y158 HydrophobicContact CD2-CE1 3.83Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.93Å; Q154-Y158 PolarHBondContact O-N 2.99Å; Q154-Y158 VanDerWaalsContact O-N 3.08Å; L155-Y158 PolarHBondContact O-N 3.23Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.74Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.33Å; Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.34Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 3.36Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.27Å; Y158-C163 PolarHBondContact O-N 3.33Å
159L98.7Very high98.4Very high1 Ų165.4 Ų65.41%0.00531%0.309CS..Iπ-helixtrans-68.7-38.5-174.3-70.9170.7000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.32Å; L125-L159 HydrophobicContact CD2-CD1 3.96Å; L129-L159 HydrophobicContact CD1-CB 4.48Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L155-L159 WeakPolarHBondContact O-CB 3.5Å; L155-L159 WeakPolarHBondContact O-CG 3.39Å; L155-L159 PolarHBondContact O-N 2.99Å; R156-L159 PolarHBondContact O-N 2.95Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å
160E98.4Very high98.4Very high91 Ų9163 Ų6343%0.42529%0.289SS..Iπ-helixtrans-79.8-25.7176.4-69.9179.7159.800112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L129-E160 HydrophobicContact CD1-CG 4.26Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.45Å; R156-E160 IonicContact CZ-OE1 3.83Å; R156-E160 IonicContact CZ-OE2 3.65Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.84Å; R156-E160 PolarHBondContact NE-OE1 3.4Å; R156-E160 IonicContact NE-OE2 3.64Å; R156-E160 PolarHBondContact NE-OE2 2.94Å; R156-E160 IonicContact NH2-OE1 3.41Å; R156-E160 PolarHBondContact NH2-OE1 3.33Å; R156-E160 IonicContact NH2-OE2 3.02Å; R156-E160 WeakPolarHBondContact O-CB 3.15Å; R156-E160 PolarHBondContact O-N 2.91Å
161G98.4Very high98.4Very high20 Ų2056.4 Ų56.421%0.20627%0.265CS..Iπ-helixtrans-105.1-96.7-178.200000113.1A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.46Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.56Å; Y158-G161 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.39Å; G161-V164 PolarHBondContact O-N 3.17Å; G161-E165 WeakPolarHBondContact O-CG 3.47Å; G161-E165 PolarHBondContact O-N 3.12Å
162L98.3Very high98.4Very high66 Ų6658.4 Ų58.435%0.34628%0.275SS..Iπ-helixtrans-54.9-39.4-169.6-72.8176.4000113.6Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.87Å; Y158-L162 HydrophobicContact CD2-CD1 4.34Å; Y158-L162 HydrophobicContact CE2-CB 4.07Å; Y158-L162 PolarHBondContact O-N 3.36Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-V164 PolarHBondContact O-N 2.9Å; L162-E165 PolarHBondContact O-N 2.92Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 2.8Å
163C98.7Very high98.4Very high0 Ų060.5 Ų60.50%029%0.285CS..Hα-helixtrans-59.5-48.8178.7-172.10000111.2M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.25Å; M4-C163 WeakPolarHBondContact CE-O 3.23Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.48Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.37Å; C100-C163 PolarHBondContact SG-O 3.18Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.35Å; Y158-C163 HydrophobicContact CD1-CB 4.25Å; Y158-C163 HydrophobicContact CE1-CB 3.78Å; Y158-C163 WeakPolarHBondContact O-CB 3.27Å; Y158-C163 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.39Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 2.79Å
164V98.8Very high98.3Very high7 Ų755.5 Ų55.54%0.04226%0.263CS..Hα-helixtrans-67.2-41.91801740000111C100 V102 G106 L108 L159 G161 L162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.36Å; V102-V164 HydrophobicContact CG1-CB 4.48Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 4.02Å; G106-V164 WeakPolarHBondContact O-CG1 3.4Å; L108-V164 HydrophobicContact CB-CG2 4.06Å; L108-V164 HydrophobicContact CD1-CG2 3.85Å; L159-V164 WeakPolarHBondContact O-CG2 3.48Å; G161-V164 PolarHBondContact O-N 3.17Å; L162-V164 PolarHBondContact O-N 2.9Å; V164-L167 PolarHBondContact O-N 3.11Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.2Å
165E98.6Very high98.3Very high118 Ų11854.4 Ų54.455%0.55126%0.257SS*.Hα-helixtrans-60.6-48.1178-71.3174.7-176.700112G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.47Å; G161-E165 PolarHBondContact O-N 3.12Å; L162-E165 PolarHBondContact O-N 2.92Å; E165-R168 PolarHBondContact O-N 3.03Å; E165-R169 PolarHBondContact O-N 2.66Å
166W98.5Very high98.1Very high63 Ų6360.5 Ų60.524%0.23928%0.284CS..Hα-helixtrans-67-42.1177.9-82.5108000112.3M4 Y58 L162 R168 R169 H170M4-W166 HydrophobicContact CE-CB 4Å; M4-W166 HydrophobicContact SD-CB 4.4Å; Y58-W166 AromaticContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CH2 3.57Å; Y58-W166 HydrophobicContact CD2-CZ2 4.1Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.41Å; Y58-W166 AromaticContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CH2 3.88Å; Y58-W166 HydrophobicContact CE2-CZ2 4.33Å; Y58-W166 AromaticContact CE2-CZ3 3.91Å; Y58-W166 HydrophobicContact CE2-CZ3 3.91Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 2.8Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.96Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 3.35Å; W166-H170 AromaticContact CE3-CE1 3.5Å; W166-H170 VanDerWaalsContact CE3-CE1 3.5Å; W166-H170 AromaticContact CE3-NE2 3.92Å; W166-H170 PolarHBondContact O-CD2 3.49Å; W166-H170 PolarHBondContact O-N 2.79Å
167L98.8Very high97.9Very high0 Ų061.2 Ų61.20%029%0.287CS..Hα-helixtrans-58.1-45.9175.2174.552.7000111.1H2 M4 V27 V102 C163 V164 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; M4-L167 HydrophobicContact CB-CB 4.01Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.23Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.93Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.32Å; C163-L167 PolarHBondContact O-N 2.79Å; V164-L167 PolarHBondContact O-N 3.11Å; L167-R169 PolarHBondContact O-N 2.79Å; L167-H170 PolarHBondContact O-N 3.46Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 2.9Å
168R98.4Very high97.8Very high120 Ų12058.3 Ų58.345%0.45326%0.262SS..Hα-helixtrans-60.4-43.7175.9-72.5174.1-176.1-179.13.5112.3G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 2.95Å; G106-R168 PolarHBondContact O-NH2 3.3Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 3.2Å; E165-R168 PolarHBondContact O-N 3.03Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.96Å; R168-L171 PolarHBondContact O-N 3Å; R168-E172 PolarHBondContact O-N 3.19Å
169R98.3Very high97.6Very high115 Ų11560.7 Ų60.743%0.43428%0.276SS..Hα-helixtrans-60-45.9175.8176.9177.3173.295.3-6.4111.2E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 3.24Å; E54-R169 IonicContact OE1-NE 2.98Å; E54-R169 PolarHBondContact OE1-NE 3.29Å; E54-R169 IonicContact OE1-NH2 3.79Å; E54-R169 PolarHBondContact OE1-NH2 2.92Å; E54-R169 IonicContact OE2-CZ 3.74Å; E54-R169 IonicContact OE2-NE 3.12Å; E54-R169 PolarHBondContact OE2-NE 2.9Å; E54-R169 IonicContact OE2-NH2 3.67Å; E54-R169 PolarHBondContact OE2-NH2 2.85Å; E165-R169 PolarHBondContact O-N 2.66Å; W166-R169 WeakPolarHBondContact O-CB 3.45Å; W166-R169 PolarHBondContact O-N 3.35Å; L167-R169 PolarHBondContact O-N 2.79Å; R169-E172 PolarHBondContact O-N 3.43Å; R169-N173 WeakPolarHBondContact CG-ND2 3.33Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 2.74Å; R169-N173 PolarHBondContact O-ND2 2.97Å; R169-N173 PolarHBondContact O-OD1 2.86Å
170H98.4Very high97.6Very high0 Ų066.3 Ų66.30%030%0.296CS..Hα-helixtrans-63.9-40.3178.1-63.9-23.7000112.2V27 F32 W50 I51 W166 L167 E172 N173 G174 L178V27-H170 HydrophobicContact CG2-CB 4.12Å; F32-H170 AromaticContact CE2-NE2 3.78Å; W50-H170 HydrophobicContact CE3-CB 4.24Å; W50-H170 HydrophobicContact CH2-CB 3.91Å; W50-H170 AromaticContact CH2-CG 3.97Å; W50-H170 HydrophobicContact CZ3-CB 3.59Å; W50-H170 AromaticContact CZ3-CG 3.44Å; W50-H170 VanDerWaalsContact CZ3-CG 3.44Å; W50-H170 AromaticContact CZ3-ND1 3.53Å; I51-H170 WeakPolarHBondContact CD1-CE1 3.32Å; W166-H170 AromaticContact CE3-CE1 3.5Å; W166-H170 VanDerWaalsContact CE3-CE1 3.5Å; W166-H170 AromaticContact CE3-NE2 3.92Å; W166-H170 PolarHBondContact O-CD2 3.49Å; W166-H170 PolarHBondContact O-N 2.79Å; L167-H170 PolarHBondContact O-N 3.46Å; H170-E172 VanDerWaalsContact C-N 3.34Å; H170-E172 PolarHBondContact O-N 3.47Å; H170-N173 PolarHBondContact O-N 2.71Å; H170-G174 WeakPolarHBondContact O-CA 3.34Å; H170-G174 PolarHBondContact O-N 3.14Å; H170-L178 WeakPolarHBondContact O-CD1 3.48Å
171L98.4Very high97.5Very high15 Ų1563.4 Ų63.48%0.07929%0.288CS..Hα-helixtrans-63.4-36.8176.1-71.5169.8000112.9H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.43Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.47Å; V27-L171 HydrophobicContact CG1-CD2 4.11Å; L167-L171 HydrophobicContact CD1-CD1 3.92Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.49Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 2.9Å; R168-L171 PolarHBondContact O-N 3Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-N 3.12Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.43Å
172E98.1Very high97.5Very high103 Ų10364.1 Ų64.148%0.48129%0.287SS..Hα-helixtrans-71.2-49.2174.2-178.556.1-143.700111.1R168 R169 H170 G174 K175R168-E172 PolarHBondContact O-N 3.19Å; R169-E172 PolarHBondContact O-N 3.43Å; H170-E172 VanDerWaalsContact C-N 3.34Å; H170-E172 PolarHBondContact O-N 3.47Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 3.03Å; E172-K175 WeakPolarHBondContact O-CB 3.32Å; E172-K175 WeakPolarHBondContact O-CG 3.39Å; E172-K175 PolarHBondContact O-N 2.8Å; E172-K175 IonicContact OE1-NZ 3.67Å; E172-K175 PolarHBondContact OE1-NZ 3.2Å
173N97.9Very high97.6Very high51 Ų5164 Ų6427%0.27329%0.291SS..Hα-helixtrans-60.1-38.6-179.7-68.4-12.2000112.4W50 Q53 R169 H170W50-N173 HydrophobicContact CB-CB 4.39Å; Q53-N173 VanDerWaalsContact NE2-CB 3.27Å; Q53-N173 PolarHBondContact NE2-ND2 2.96Å; Q53-N173 PolarHBondContact NE2-OD1 2.96Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.11Å; R169-N173 WeakPolarHBondContact CG-ND2 3.33Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 2.74Å; R169-N173 PolarHBondContact O-ND2 2.97Å; R169-N173 PolarHBondContact O-OD1 2.86Å; H170-N173 PolarHBondContact O-N 2.71Å
174G97.4Very high97.6Very high6 Ų664.4 Ų64.46%0.06229%0.293CS..THydrogen-bonded Turntrans-101.714-176.800000114.5H170 E172 E176 R177 L178H170-G174 WeakPolarHBondContact O-CA 3.34Å; H170-G174 PolarHBondContact O-N 3.14Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 3.03Å; G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 3.02Å; G174-E176 VanDerWaalsContact O-N 3.12Å; G174-R177 CarbonylContact O-C 3.53Å; G174-R177 PolarHBondContact O-N 3.24Å; G174-L178 PolarHBondContact O-N 2.97Å
175K96.4Very high97.6Very high102 Ų10271.6 Ų71.644%0.44332%0.324SS..Hα-helixtrans-51.8-40.2-167.866.8-172.5171-162.30115.2L171 E172 R177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.45Å; L171-K175 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CB 3.32Å; E172-K175 WeakPolarHBondContact O-CG 3.39Å; E172-K175 PolarHBondContact O-N 2.8Å; E172-K175 IonicContact OE1-NZ 3.67Å; E172-K175 PolarHBondContact OE1-NZ 3.2Å; K175-R177 PolarHBondContact O-N 2.68Å; K175-R177 VanDerWaalsContact O-N 3.11Å; K175-Q179 WeakPolarHBondContact O-CB 3.35Å; K175-Q179 PolarHBondContact O-N 2.97Å
176E94.6Very high97.6Very high160 Ų16067.6 Ų67.675%0.74831%0.308SS*.Hα-helixtrans-61.4-24.2-179.3-63.4-173.9168.900113.1G174 R180G174-E176 VanDerWaalsContact C-N 3.29Å; G174-E176 PolarHBondContact O-N 3.02Å; G174-E176 VanDerWaalsContact O-N 3.12Å; E176-R180 PolarHBondContact O-NH1 3.15Å
177R93.8Very high97.6Very high123 Ų12368.3 Ų68.346%0.46431%0.314SS..Hα-helixtrans-104.9-65.1176.7-69-171.7178.1-168.8-0.1110.1G174 K175 Q179 R180 R238G174-R177 CarbonylContact O-C 3.53Å; G174-R177 PolarHBondContact O-N 3.24Å; K175-R177 PolarHBondContact O-N 2.68Å; K175-R177 VanDerWaalsContact O-N 3.11Å; R177-Q179 VanDerWaalsContact C-N 3.28Å; R177-Q179 PolarHBondContact O-N 3.21Å; R177-R180 WeakPolarHBondContact O-CB 3.42Å; R177-R180 PolarHBondContact O-N 3.25Å; R177-R238 PolarHBondContact O-NH1 3.35Å; R177-R238 PolarHBondContact O-NH2 2.88Å
178L95.9Very high97.6Very high4 Ų469.4 Ų69.42%0.02132%0.32CS..Hα-helixtrans-62-31.2-167.4-63.3174.4000113.9V27 T30 W50 H170 L171 G174 R180V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.2Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.12Å; T30-L178 HydrophobicContact CG2-CD2 4.07Å; W50-L178 HydrophobicContact CD2-CD1 4.41Å; W50-L178 HydrophobicContact CH2-CD1 4.46Å; W50-L178 HydrophobicContact CZ2-CD1 3.85Å; W50-L178 HydrophobicContact CZ2-CD2 4.25Å; H170-L178 WeakPolarHBondContact O-CD1 3.48Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 2.97Å; L178-R180 VanDerWaalsContact C-N 3.35Å
179Q95.9Very high97.6Very high110 Ų11065.3 Ų65.351%0.51431%0.308SS..THydrogen-bonded Turntrans-96.411.7179.1-57.5-176.735.400112.8L171 K175 R177L171-Q179 HydrophobicContact CD2-CG 4.49Å; L171-Q179 PolarHBondContact O-NE2 3.43Å; K175-Q179 WeakPolarHBondContact O-CB 3.35Å; K175-Q179 PolarHBondContact O-N 2.97Å; R177-Q179 VanDerWaalsContact C-N 3.28Å; R177-Q179 PolarHBondContact O-N 3.21Å
180R96.9Very high97.6Very high118 Ų11862.1 Ų62.145%0.44530%0.298SS..  trans-109.3119.2178.4-168-176.478.3-151.64.1110.4E176 R177 L178 D182 Y208E176-R180 PolarHBondContact O-NH1 3.15Å; R177-R180 WeakPolarHBondContact O-CB 3.42Å; R177-R180 PolarHBondContact O-N 3.25Å; L178-R180 VanDerWaalsContact C-N 3.35Å; R180-D182 IonicContact CZ-OD1 3.23Å; R180-D182 IonicContact CZ-OD2 3.45Å; R180-D182 IonicContact NE-OD1 2.99Å; R180-D182 PolarHBondContact NE-OD1 3.15Å; R180-D182 IonicContact NE-OD2 2.78Å; R180-D182 IonicContact NH2-OD1 2.67Å; R180-D182 PolarHBondContact NH2-OD1 2.99Å; R180-D182 IonicContact NH2-OD2 3.32Å; R180-D182 PolarHBondContact NH2-OD2 3.31Å; R180-Y208 WeakPolarHBondContact O-CD1 3.27Å
181A98.1Very high97.5Very high31 Ų3166 Ų6626%0.25632%0.316SS..  trans-85.1127.2165.800000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.54Å; A181-Y208 VanDerWaalsContact CA-O 3.27Å; A181-Y208 WeakPolarHBondContact CA-O 3.4Å; A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.11Å
182D98.4Very high97.4Very high34 Ų3470 Ų7018%0.18234%0.343CS..BIsolated β-bridgetrans-98.3115.1173.6-67.5-34000107.4R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.23Å; R180-D182 IonicContact CZ-OD2 3.45Å; R180-D182 IonicContact NE-OD1 2.99Å; R180-D182 PolarHBondContact NE-OD1 3.15Å; R180-D182 IonicContact NE-OD2 2.78Å; R180-D182 IonicContact NH2-OD1 2.67Å; R180-D182 PolarHBondContact NH2-OD1 2.99Å; R180-D182 IonicContact NH2-OD2 3.32Å; R180-D182 PolarHBondContact NH2-OD2 3.31Å; D182-F207 CarbonylContact O-C 3.57Å; D182-F207 WeakPolarHBondContact O-CA 3.21Å; D182-F207 WeakPolarHBondContact O-CB 3.29Å; D182-Y208 PolarHBondContact N-O 3.23Å; D182-Y208 PolarHBondContact O-N 3.22Å; D182-H262 PolarHBondContact O-CE1 2.92Å
183P98.6Very high97.2Very high64 Ų6469.6 Ų69.642%0.41635%0.348SS..  trans-70.3149.8-176.426-33000112.5K185 L265P183-K185 PolarHBondContact O-N 3.47Å; P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.42Å
184P98.8Very high97Very high9 Ų969.7 Ų69.76%0.05835%0.352CS..  trans-66.4135.7178.928-35.4000111.9T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.96Å; P184-T186 HydrophobicContact CG-CG2 4.14Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.19Å; P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.93Å; P184-H262 HydrophobicContact CG-CB 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.26Å
185K98.8Very high96.7Very high157 Ų15776.6 Ų76.668%0.68339%0.388SS*.EExtended strand (participates in β ladder)trans-81.8112.9163-62.8174.6-172.8170.70107.8P183 L205P183-K185 PolarHBondContact O-N 3.47Å; K185-L205 PolarHBondContact N-O 3.09Å; K185-L205 PolarHBondContact O-N 3.48Å
186T98.8Very high96.6Very high34 Ų3478.7 Ų78.721%0.20940%0.399CS..EExtended strand (participates in β ladder)trans-112.7139.7-171.154.70000112.5P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 3.96Å; P184-T186 HydrophobicContact CG-CG2 4.14Å; T186-W203 WeakPolarHBondContact CA-O 3.28Å; T186-A204 HydrophobicContact CG2-CB 4.4Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.05Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.27Å; T186-L271 WeakPolarHBondContact OG1-CD2 3.36Å
187H98.6Very high96.7Very high79 Ų7975.5 Ų75.537%0.36638%0.384SS..EExtended strand (participates in β ladder)trans-155160.5171.363.5-77.3000110.4W203H187-W203 VanDerWaalsContact CE1-CB 3.45Å; H187-W203 WeakPolarHBondContact CE1-CB 3.49Å; H187-W203 AromaticContact CE1-CD1 3.97Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 2.78Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.74Å; H187-W203 PolarHBondContact O-N 3.26Å
188V98.8Very high96.8Very high22 Ų2269.7 Ų69.713%0.13336%0.362CS..EExtended strand (participates in β ladder)trans-111130.2175.4-179.10000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.42Å; V188-R201 CarbonylContact C-O 3.58Å; V188-R201 WeakPolarHBondContact CA-O 3.11Å; V188-C202 HydrophobicContact CG2-CB 4.5Å; V188-W216 HydrophobicContact CG1-CH2 3.85Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; V188-L271 HydrophobicContact CG2-CB 3.86Å; V188-W273 HydrophobicContact CG1-CB 3.94Å
189T98.4Very high97Very high34 Ų3470.5 Ų70.521%0.20937%0.367CS..EExtended strand (participates in β ladder)trans-106.7148.4170.965.10000110.4H191 L200 R201T189-H191 PolarHBondContact OG1-NE2 2.84Å; T189-L200 WeakPolarHBondContact O-CA 3.28Å; T189-R201 PolarHBondContact N-O 3.49Å; T189-R201 PolarHBondContact O-N 2.92Å
190H98Very high97.1Very high48 Ų4865.3 Ų65.322%0.22234%0.343CS..EExtended strand (participates in β ladder)trans-119.1127.6179.4171.1-90.9000109.5A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.46Å; H190-T199 WeakPolarHBondContact CA-O 3.31Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; H190-E253 IonicContact NE2-OE1 3.91Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.98Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.73Å; H190-W273 AromaticContact CG-CZ2 3.81Å; H190-W273 AromaticContact ND1-CZ2 3.91Å
191H96.9Very high97.2Very high81 Ų8162.2 Ų62.238%0.37533%0.331SS..EExtended strand (participates in β ladder)trans-129.2105.2-178.9-57.3-74000109.6T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 2.84Å; H191-V193 PolarHBondContact O-N 3.17Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; H191-T199 PolarHBondContact N-O 2.63Å; H191-T199 PolarHBondContact O-N 2.87Å; H191-R201 PolarHBondContact CD2-NH1 3.04Å; H191-R201 PolarHBondContact NE2-NH1 2.8Å
192P95.6Very high97.2Very high100 Ų10060.7 Ų60.765%0.64932%0.319SS*.EExtended strand (participates in β ladder)trans-57.2131.3172.7-21.631.7000110.8
193V93.8Very high97.2Very high95 Ų9561.3 Ų61.358%0.57632%0.319SS*.  trans-106-40.6176.6-1790000110H191 E197 T199H191-V193 PolarHBondContact O-N 3.17Å; V193-E197 PolarHBondContact N-O 3.24Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.24Å
194S94.2Very high97.3Very high52 Ų5258.3 Ų58.336%0.36430%0.299SS..SBendtrans-148-178.717572.30000110.5H196 E197S194-H196 PolarHBondContact O-N 3.23Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.18Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; S194-E197 PolarHBondContact N-O 3.3Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.17Å
195D91.6Very high97.3Very high151 Ų15160.4 Ų60.481%0.80731%0.31SS*.SBendtrans-65.2-11172.3-66-20.8000113.3
196H94.4Very high97.2Very high146 Ų14654.1 Ų54.168%0.67629%0.289SS*.SBendtrans-115.5-15.8-175.6-56.5-46000113.4S194 P249 S250S194-H196 PolarHBondContact O-N 3.23Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 3.18Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.31Å; H196-S250 VanDerWaalsContact C-OG 3.25Å; H196-S250 PolarHBondContact O-N 3.32Å
197E96Very high97.2Very high93 Ų9352.5 Ų52.544%0.43528%0.279SS..EExtended strand (participates in β ladder)trans-143.8145-170.1-66.5-179157.500112.5V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 3.24Å; S194-E197 PolarHBondContact N-O 3.3Å; S194-E197 VanDerWaalsContact O-O 3.12Å; S194-E197 PolarHBondContact OG-N 3.17Å; E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.2Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.32Å; E197-S250 PolarHBondContact N-OG 2.78Å
198A97.4Very high97.2Very high1 Ų148.9 Ų48.91%0.00826%0.262CS..EExtended strand (participates in β ladder)trans-134.2155.5170.100000111H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.46Å; H191-A198 CarbonylContact O-C 3.55Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; A198-V247 WeakPolarHBondContact O-CA 3.46Å; A198-V248 PolarHBondContact N-O 3.04Å; A198-V248 PolarHBondContact O-N 3.42Å
199T98.4Very high97.2Very high22 Ų2248.6 Ų48.614%0.13526%0.261CS..EExtended strand (participates in β ladder)trans-94.7123.1170-55.80000109.7H190 H191 V193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.31Å; H191-T199 PolarHBondContact N-O 2.63Å; H191-T199 PolarHBondContact O-N 2.87Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.24Å; T199-A245 HydrophobicContact CG2-CB 3.9Å; T199-V246 WeakPolarHBondContact CA-O 3.18Å
200L98.7Very high97.2Very high0 Ų047.9 Ų47.90%026%0.259CS..EExtended strand (participates in β ladder)trans-93.5124.8163.8-62.5-176.4000108.9V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.42Å; T189-L200 WeakPolarHBondContact O-CA 3.28Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.73Å; L200-W216 HydrophobicContact CB-CZ3 4.44Å; L200-W216 HydrophobicContact CD1-CH2 3.99Å; L200-W216 HydrophobicContact CD1-CZ3 4.14Å; L200-W216 HydrophobicContact CG-CH2 4.47Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.45Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.02Å; L200-V246 PolarHBondContact O-N 2.8Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; L200-V248 HydrophobicContact CG-CG2 3.86Å; L200-E253 HydrophobicContact CD1-CB 4.21Å; L200-E253 HydrophobicContact CD2-CG 4.35Å; L200-Y256 HydrophobicContact CD1-CG 4.48Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.17Å
201R98.8Very high97.2Very high53 Ų5352.5 Ų52.520%0.228%0.28CS..EExtended strand (participates in β ladder)trans-119.8118176.7-175.4178.3-66.3113.7-0.1110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.58Å; V188-R201 WeakPolarHBondContact CA-O 3.11Å; T189-R201 PolarHBondContact N-O 3.49Å; T189-R201 PolarHBondContact O-N 2.92Å; H191-R201 PolarHBondContact CD2-NH1 3.04Å; H191-R201 PolarHBondContact NE2-NH1 2.8Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A245 HydrophobicContact CB-CB 4.14Å; R201-A245 HydrophobicContact CG-CB 4.19Å
202C98.8Very high97.3Very high0 Ų049.2 Ų49.20%027%0.266CS..EExtended strand (participates in β ladder)trans-91.2122.2174.5-172.60000109.8V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.5Å; C202-W216 HydrophobicContact CB-CZ2 3.67Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.42Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; C202-A244 PolarHBondContact N-O 2.98Å; C202-A244 PolarHBondContact O-N 2.93Å; C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.5Å; C202-C258 WeakPolarHBondContact SG-CB 3.45Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.85Å
203W98.8Very high97.5Very high47 Ų4747.2 Ų47.218%0.17825%0.251CS..EExtended strand (participates in β ladder)trans-103.7142.4179.9-71.690.4000111.1T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.28Å; H187-W203 VanDerWaalsContact CE1-CB 3.45Å; H187-W203 WeakPolarHBondContact CE1-CB 3.49Å; H187-W203 AromaticContact CE1-CD1 3.97Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 2.78Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.74Å; H187-W203 PolarHBondContact O-N 3.26Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.43Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.4Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CE3-CB 3.89Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.23Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.44Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.44Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å
204A98.9Very high97.7Very high0 Ų043 Ų430%023%0.226CC..EExtended strand (participates in β ladder)trans-125.5123.8161.900000108.2P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.4Å; A204-F207 HydrophobicContact CB-CD1 4.05Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 2.84Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.1Å; A204-Q241 VanDerWaalsContact O-CA 3.29Å; A204-Q241 WeakPolarHBondContact O-CA 3.35Å; A204-K242 PolarHBondContact N-O 2.9Å; A204-K242 PolarHBondContact O-N 2.02Å; A204-K242 VanDerWaalsContact O-O 3.13Å
205L98.8Very high97.9Very high54 Ų5442.5 Ų42.528%0.28322%0.22SC..EExtended strand (participates in β ladder)trans-131.1147.5-174.3-61174.5000110.9K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.09Å; K185-L205 PolarHBondContact O-N 3.48Å; W203-L205 HydrophobicContact CE3-CD2 3.9Å; W203-L205 HydrophobicContact CZ3-CD2 4.4Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.99Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å
206G98.4Very high98.2Very high24 Ų2435.4 Ų35.425%0.24718%0.182CC..EExtended strand (participates in β ladder)trans7126.8167.700000114.1T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.36Å; G206-F240 PolarHBondContact N-O 3.32Å
207F98.8Very high98.4Very high0 Ų030.3 Ų30.30%016%0.159CC..EExtended strand (participates in β ladder)trans-98.3153.5-179.160.5-88.1000112.7D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.57Å; D182-F207 WeakPolarHBondContact O-CA 3.21Å; D182-F207 WeakPolarHBondContact O-CB 3.29Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.19Å; A204-F207 HydrophobicContact CB-CD1 4.05Å; A204-F207 HydrophobicContact CB-CE1 3.83Å; A204-F207 WeakPolarHBondContact O-CE1 2.84Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.99Å; F207-P209 VanDerWaalsContact CD2-O 3.28Å; F207-P209 WeakPolarHBondContact CD2-O 3.44Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.84Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.37Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.12Å; F207-F240 HydrophobicContact CD2-CB 3.96Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.29Å; F207-F240 HydrophobicContact CE2-CB 3.49Å; F207-F240 VanDerWaalsContact CE2-CB 3.49Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.47Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 2.82Å; F207-F240 PolarHBondContact O-N 3Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.79Å
208Y98.6Very high98.5Very high3 Ų329.4 Ų29.41%0.01215%0.151CC..BIsolated β-bridgetrans-148.8137.2171.6177.4-82.2000108D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.82Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.44Å; T30-Y208 PolarHBondContact OG1-OH 3.35Å; R180-Y208 WeakPolarHBondContact O-CD1 3.27Å; A181-Y208 CarbonylContact C-O 3.54Å; A181-Y208 VanDerWaalsContact CA-O 3.27Å; A181-Y208 WeakPolarHBondContact CA-O 3.4Å; D182-Y208 PolarHBondContact N-O 3.23Å; D182-Y208 PolarHBondContact O-N 3.22Å; Y208-R238 VanDerWaalsContact CD1-NH2 3.32Å; Y208-R238 HydrophobicContact CD2-CG 3.83Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.3Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; Y208-H262 PolarHBondContact O-CE1 2.8Å; Y208-H262 PolarHBondContact O-NE2 2.81Å
209P98.4Very high98.5Very high17 Ų1734.1 Ų34.111%0.1118%0.177CC..SBendcis-70.5-177.2029.7-37.3000113.5D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CA 3.46Å; D29-P209 WeakPolarHBondContact OD2-CB 3.33Å; F207-P209 VanDerWaalsContact CD2-O 3.28Å; F207-P209 WeakPolarHBondContact CD2-O 3.44Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.92Å; P209-H262 PolarHBondContact O-NE2 3.24Å; P209-E263 VanDerWaalsContact CD-CD 3.41Å; P209-E263 WeakPolarHBondContact CD-OE1 3.13Å; P209-E263 HydrophobicContact CG-CG 3.84Å; P209-E263 VanDerWaalsContact CG-OE1 3.31Å; P209-E263 WeakPolarHBondContact CG-OE1 3.15Å
210A98.4Very high98.3Very high19 Ų1935.3 Ų35.316%0.15719%0.193CC..SBendtrans-71.2-23.8-17700000113.7D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.3Å; D29-A210 PolarHBondContact OD2-N 2.81Å; A210-I212 PolarHBondContact O-N 3.11Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.71Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.5Very high98.3Very high145 Ų14542.3 Ų42.368%0.67823%0.226SC*.  trans-66.1118.2-178.8-173.856.5-141.100110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.92Å; E211-H262 PolarHBondContact O-CD2 3.03Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å
212I98.7Very high98.2Very high12 Ų1244.1 Ų44.16%0.06224%0.239CC..  trans-154.5143.3-178.1-163.1171000109.7P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.47Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.58Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.84Å; F207-I212 HydrophobicContact CZ-CG2 3.56Å; A210-I212 PolarHBondContact O-N 3.11Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.41Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98.1Very high57 Ų5745.4 Ų45.435%0.3525%0.246SC..EExtended strand (participates in β ladder)trans-114124172.4-60.50000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.02Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; T213-Q261 PolarHBondContact N-O 3.06Å; T213-Q261 PolarHBondContact O-N 2.88Å
214L98.6Very high97.9Very high7 Ų748.3 Ų48.34%0.03727%0.269CS..EExtended strand (participates in β ladder)trans-119.4121.9172-85.663.2000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.1Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; L214-L229 HydrophobicContact CB-CD1 4.31Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; L214-H259 WeakPolarHBondContact CA-O 3.47Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.37Å
215T98.5Very high97.7Very high41 Ų4157.4 Ų57.425%0.25231%0.311SS..EExtended strand (participates in β ladder)trans-131.9147.8175.956.50000111.3T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.02Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.45Å; T215-H259 PolarHBondContact N-O 2.84Å; T215-H259 PolarHBondContact O-N 3.26Å
216W98.7Very high97.5Very high2 Ų260.2 Ų60.21%0.00833%0.326CS..EExtended strand (participates in β ladder)trans-102137.4168-82.8104.9000109.8V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.85Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; L200-W216 HydrophobicContact CB-CH2 3.66Å; L200-W216 HydrophobicContact CB-CZ2 3.73Å; L200-W216 HydrophobicContact CB-CZ3 4.44Å; L200-W216 HydrophobicContact CD1-CH2 3.99Å; L200-W216 HydrophobicContact CD1-CZ3 4.14Å; L200-W216 HydrophobicContact CG-CH2 4.47Å; C202-W216 HydrophobicContact CB-CZ2 3.67Å; W216-Q223 HydrophobicContact CB-CB 4.33Å; W216-Q223 PolarHBondContact O-N 2.7Å; W216-A244 PolarHBondContact NE1-O 3.22Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.07Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; W216-T257 WeakPolarHBondContact CA-O 3.31Å; W216-C258 HydrophobicContact CD2-CB 4.18Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4.01Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å
217Q98.6Very high97.5Very high40 Ų4060.2 Ų60.219%0.18732%0.322CS..EExtended strand (participates in β ladder)trans-120144.4171-69.8-174.2-10.700110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.97Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.26Å; Q217-T257 PolarHBondContact N-O 2.79Å; Q217-T257 PolarHBondContact O-N 2.86Å; Q217-H259 PolarHBondContact OE1-CE1 3.12Å; Q217-H259 PolarHBondContact OE1-NE2 3.02Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å
218R98.2Very high97.4Very high73 Ų7365.8 Ų65.828%0.27535%0.348SS..EExtended strand (participates in β ladder)trans-116119.9167.6-177.1-172.7-175.2178.71.4108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.42Å; R218-E221 PolarHBondContact N-O 3.28Å; R218-E221 PolarHBondContact O-N 3.12Å; R218-Q223 HydrophobicContact CB-CG 4Å; R218-E252 IonicContact CZ-OE2 3.73Å; R218-E252 IonicContact NE-OE2 3.7Å; R218-E252 IonicContact NH2-OE1 3.41Å; R218-E252 IonicContact NH2-OE2 3.68Å; R218-E252 PolarHBondContact NH2-OE2 3.19Å; R218-R255 WeakPolarHBondContact CA-O 3.32Å; R218-R255 HydrophobicContact CG-CB 4.43Å; R218-Y256 HydrophobicContact CB-CD1 4.1Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.47Å; R218-Y256 HydrophobicContact CG-CD1 4.49Å; R218-Y256 HydrophobicContact CG-CE1 4.08Å; R218-Y256 HydrophobicContact CG-CE2 4.08Å
219D96.9Very high97.4Very high101 Ų10170 Ų7054%0.5437%0.37SS..THydrogen-bonded Turntrans51.328.5-175.2-52.5-49.2000114.1R255D219-R255 PolarHBondContact N-O 3.08Å; D219-R255 IonicContact OD1-NE 3.54Å; D219-R255 PolarHBondContact OD1-NE 2.81Å; D219-R255 IonicContact OD2-CZ 3.18Å; D219-R255 IonicContact OD2-NE 2.79Å; D219-R255 PolarHBondContact OD2-NE 2.95Å; D219-R255 IonicContact OD2-NH2 2.79Å; D219-R255 PolarHBondContact OD2-NH2 3.06Å
220G94.3Very high97.4Very high47 Ų4770.7 Ų70.749%0.48537%0.374SS..THydrogen-bonded Turntrans91.3-1.5-177.800000115.6R218R218-G220 PolarHBondContact O-N 3.42Å
221E97.5Very high97.4Very high146 Ų14678.1 Ų78.168%0.68241%0.405SS*.EExtended strand (participates in β ladder)trans-99.3128.9177.7-63-171.7171.200112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.6Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; R218-E221 PolarHBondContact N-O 3.28Å; R218-E221 PolarHBondContact O-N 3.12Å; E221-Q223 PolarHBondContact O-NE2 2.62Å
222D97.3Very high97.4Very high91 Ų9173.5 Ų73.549%0.48739%0.387SS..EExtended strand (participates in β ladder)trans-61.8132.5-179.1-72.3-17.1000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.4Å; Q217-D222 PolarHBondContact NE2-OD1 2.97Å
223Q97.2Very high97.4Very high28 Ų2877.5 Ų77.513%0.13140%0.402CS..  trans-101.441.2-177.3-57.9-61.1-72.700112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.33Å; W216-Q223 PolarHBondContact O-N 2.7Å; R218-Q223 HydrophobicContact CB-CG 4Å; E221-Q223 PolarHBondContact O-NE2 2.62Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.92Å; Q223-D226 PolarHBondContact O-N 3.24Å; Q223-T227 WeakPolarHBondContact O-CB 3.44Å; Q223-T227 PolarHBondContact O-N 3Å; Q223-T227 PolarHBondContact O-OG1 2.68Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T94.5Very high97.4Very high108 Ų10879.2 Ų79.266%0.66341%0.414SS*.THydrogen-bonded Turntrans-59.1-37.2-169.6-49.80000113.8
225Q95Very high97.3Very high191 Ų19181.3 Ų81.389%0.89343%0.432SS*.THydrogen-bonded Turntrans-74.8-30.4-179-66.2-172.9-3.600113Q223Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 2.92Å
226D94Very high97.2Very high112 Ų11283 Ų8360%0.59946%0.457SS*.THydrogen-bonded Turntrans-96.6-1.7-176.5-55.2-59.4000112.6Q223Q223-D226 PolarHBondContact O-N 3.24Å
227T97.6Very high97.1Very high25 Ų2588 Ų8815%0.15349%0.485CS..  trans-90.5119.4179.6-62.60000110.7Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.44Å; Q223-T227 PolarHBondContact O-N 3Å; Q223-T227 PolarHBondContact O-OG1 2.68Å; T227-L229 HydrophobicContact CG2-CB 4.38Å; T227-L229 PolarHBondContact O-N 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; T227-A245 CarbonylContact C-O 3.53Å; T227-A245 WeakPolarHBondContact CA-O 3.45Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.43Å
228E98.1Very high96.9Very high116 Ų11688.7 Ų88.754%0.54249%0.485SS..EExtended strand (participates in β ladder)trans-76.1111.6162.7-172.5-174.6-17300109W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.23Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.18Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.35Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 3.5Å; E228-A245 PolarHBondContact O-N 3.38Å
229L98.1Very high96.9Very high91 Ų9186 Ų8648%0.47648%0.477SS..EExtended strand (participates in β ladder)trans-118.4118-178.8-172.168.4000110.1L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.31Å; T227-L229 HydrophobicContact CG2-CB 4.38Å; T227-L229 PolarHBondContact O-N 2.83Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V98.1Very high97Very high33 Ų3382.5 Ų82.520%0.246%0.457CS..PPolyproline II helixtrans-82.2153.9175.8-64.70000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.45Å; V230-K242 WeakPolarHBondContact O-CE 3.44Å; V230-K242 PolarHBondContact O-NZ 3.38Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.34Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 2.97Å
231E98.1Very high97.2Very high174 Ų17482.5 Ų82.581%0.81344%0.444SS*.PPolyproline II helixtrans-56145.6166.9-69-173.9174.300111R233E231-R233 PolarHBondContact O-N 3.49Å
232T98.6Very high97.3Very high48 Ų4876.5 Ų76.529%0.29442%0.416SS..PPolyproline II helixtrans-66.3128.4172.3-57.30000108.3F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.08Å; F207-T232 HydrophobicContact CZ-CG2 3.9Å; A210-T232 HydrophobicContact CB-CG2 4.3Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; T232-K242 WeakPolarHBondContact OG1-CD 3.29Å; T232-K242 PolarHBondContact OG1-NZ 3.01Å
233R98.5Very high97.3Very high97 Ų9773.4 Ų73.437%0.36640%0.397SS..EExtended strand (participates in β ladder)trans-126.7145.1-173.666.9-170.9-176.1-164.10.4111.6E231 F240 Q241E231-R233 PolarHBondContact O-N 3.49Å; R233-F240 WeakPolarHBondContact O-CA 3.02Å; R233-Q241 HydrophobicContact CG-CG 3.5Å; R233-Q241 VanDerWaalsContact CG-CG 3.5Å; R233-Q241 PolarHBondContact N-O 3.12Å; R233-Q241 VanDerWaalsContact NE-NE2 3.19Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 2.83Å
234P98.3Very high97.4Very high93 Ų9372 Ų7260%0.60439%0.391SS*.EExtended strand (participates in β ladder)trans-70145.5179.529.3-34.9000111.2F240P234-F240 HydrophobicContact CB-CE1 4.33Å
235A97.8Very high97.6Very high50 Ų5067 Ų6741%0.41336%0.36SS..  trans-89.6-14.3172.400000113D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.46Å; A235-T239 WeakPolarHBondContact CB-O 3.33Å; A235-T239 WeakPolarHBondContact CB-OG1 3.3Å; A235-T239 PolarHBondContact N-O 3.02Å
236G95.9Very high97.8Very high77 Ų7758.1 Ų58.179%0.79432%0.319SS*.SBendtrans93.2-5.3-179.900000114.7
237D95.7Very high98Very high108 Ų10856.6 Ų56.658%0.57831%0.314SS*.SBendtrans-114.226.8-179.266-3.6000112.7A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.46Å; D237-T239 PolarHBondContact O-N 2.91Å; D237-T239 WeakPolarHBondContact OD1-CB 2.93Å; D237-T239 PolarHBondContact OD1-N 2.83Å; D237-T239 PolarHBondContact OD1-OG1 2.82Å
238R95.1Very high98Very high54 Ų5455.4 Ų55.420%0.20431%0.306CS..SBendtrans80.1-23-168.5-173.4-174.9172.3-139.5-9.8114.9R177 Y208R177-R238 PolarHBondContact O-NH1 3.35Å; R177-R238 PolarHBondContact O-NH2 2.88Å; Y208-R238 VanDerWaalsContact CD1-NH2 3.32Å; Y208-R238 HydrophobicContact CD2-CG 3.83Å; Y208-R238 HydrophobicContact CE2-CG 4.02Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.3Å
239T98.3Very high97.9Very high16 Ų1652 Ų5210%0.09829%0.294CS..  trans-86169.2-176.874.20000112.7G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.36Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.37Å; A235-T239 WeakPolarHBondContact CB-O 3.33Å; A235-T239 WeakPolarHBondContact CB-OG1 3.3Å; A235-T239 PolarHBondContact N-O 3.02Å; D237-T239 PolarHBondContact O-N 2.91Å; D237-T239 WeakPolarHBondContact OD1-CB 2.93Å; D237-T239 PolarHBondContact OD1-N 2.83Å; D237-T239 PolarHBondContact OD1-OG1 2.82Å
240F98.8Very high97.8Very high28 Ų2850.4 Ų50.412%0.12329%0.291CS..EExtended strand (participates in β ladder)trans-119.1163.3179.8-64.3-88.1000111.6D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å; G206-F240 PolarHBondContact N-O 3.32Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.12Å; F207-F240 HydrophobicContact CD2-CB 3.96Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.29Å; F207-F240 HydrophobicContact CE2-CB 3.49Å; F207-F240 VanDerWaalsContact CE2-CB 3.49Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.47Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 2.82Å; F207-F240 PolarHBondContact O-N 3Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; A210-F240 HydrophobicContact CB-CD1 3.78Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.71Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.13Å; R233-F240 WeakPolarHBondContact O-CA 3.02Å; P234-F240 HydrophobicContact CB-CE1 4.33Å
241Q98.7Very high97.7Very high46 Ų4652.1 Ų52.122%0.21532%0.315CS..EExtended strand (participates in β ladder)trans-139.8147173.550.8173.2-2700110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.29Å; A204-Q241 WeakPolarHBondContact O-CA 3.35Å; L205-Q241 HydrophobicContact CD2-CB 3.59Å; R233-Q241 HydrophobicContact CG-CG 3.5Å; R233-Q241 VanDerWaalsContact CG-CG 3.5Å; R233-Q241 PolarHBondContact N-O 3.12Å; R233-Q241 VanDerWaalsContact NE-NE2 3.19Å; R233-Q241 WeakPolarHBondContact O-CG 3.35Å; R233-Q241 PolarHBondContact O-N 2.83Å
242K98.8Very high97.6Very high21 Ų2146.3 Ų46.39%0.09129%0.288CS..EExtended strand (participates in β ladder)trans-151153.5176.7-163-176.9-172.369.20108.9A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.9Å; A204-K242 PolarHBondContact O-N 2.02Å; A204-K242 VanDerWaalsContact O-O 3.13Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.4Å; L229-K242 HydrophobicContact CD1-CD 4.48Å; V230-K242 HydrophobicContact CG2-CG 4.45Å; V230-K242 WeakPolarHBondContact O-CE 3.44Å; V230-K242 PolarHBondContact O-NZ 3.38Å; T232-K242 WeakPolarHBondContact OG1-CD 3.29Å; T232-K242 PolarHBondContact OG1-NZ 3.01Å
243W98.8Very high97.6Very high25 Ų2545 Ų4510%0.09528%0.279CS..EExtended strand (participates in β ladder)trans-141.9155.6168.160.1-99.2000111.6R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.96Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.59Å; C202-W243 WeakPolarHBondContact O-CA 3.42Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; W203-W243 HydrophobicContact CD2-CB 3.96Å; W203-W243 HydrophobicContact CE3-CB 3.89Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.23Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.27Å; W203-W243 AromaticContact CZ3-CD1 3.44Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.44Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å; E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.83Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.23Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.18Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.34Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.17Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 2.97Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
244A98.7Very high97.5Very high0 Ų045.7 Ų45.70%029%0.286CS..EExtended strand (participates in β ladder)trans-128.3133.1173.700000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.98Å; C202-A244 PolarHBondContact O-N 2.93Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; W216-A244 PolarHBondContact NE1-O 3.22Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; E228-A244 CarbonylContact O-C 3.57Å; E228-A244 WeakPolarHBondContact O-CA 3.35Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.6Very high97.5Very high2 Ų245.9 Ų45.92%0.01727%0.274CS..EExtended strand (participates in β ladder)trans-127.8146.7-179.700000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.9Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.45Å; R201-A245 HydrophobicContact CB-CB 4.14Å; R201-A245 HydrophobicContact CG-CB 4.19Å; T227-A245 CarbonylContact C-O 3.53Å; T227-A245 WeakPolarHBondContact CA-O 3.45Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 3.5Å; E228-A245 PolarHBondContact O-N 3.38Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
246V98.4Very high97.5Very high5 Ų543.9 Ų43.93%0.0326%0.256CS..EExtended strand (participates in β ladder)trans-131.8145172.8-72.80000109.1T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.18Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.02Å; L200-V246 PolarHBondContact O-N 2.8Å; W216-V246 HydrophobicContact CB-CG1 3.68Å; W216-V246 HydrophobicContact CB-CG2 4.35Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.07Å; W216-V246 HydrophobicContact CG-CB 4.39Å; W216-V246 HydrophobicContact CG-CG1 3.68Å; W216-V246 HydrophobicContact CG-CG2 3.79Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.43Å; V246-V248 HydrophobicContact CB-CG1 4.4Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 3.98Å; V246-Y256 HydrophobicContact CG2-CE1 4.36Å
247V98.1Very high97.7Very high79 Ų7940.6 Ų40.648%0.47922%0.221SC..EExtended strand (participates in β ladder)trans-86.9128.5167.9-178.20000107.6E197 A198E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.2Å; A198-V247 WeakPolarHBondContact O-CA 3.46Å
248V97.6Very high97.8Very high0 Ų035.4 Ų35.40%019%0.193CC..EExtended strand (participates in β ladder)trans-126.5145.4-175.6-51.40000110.4E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.32Å; A198-V248 PolarHBondContact N-O 3.04Å; A198-V248 PolarHBondContact O-N 3.42Å; L200-V248 HydrophobicContact CD1-CG1 3.97Å; L200-V248 HydrophobicContact CD1-CG2 4.07Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; L200-V248 HydrophobicContact CG-CG2 3.86Å; V246-V248 HydrophobicContact CB-CG1 4.4Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å
249P97.5Very high98Very high45 Ų4534.6 Ų34.629%0.29219%0.191SC..EExtended strand (participates in β ladder)trans-62.6140.2170.5-20.332.4000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.31Å; P249-G251 PolarHBondContact O-N 3.45Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 2.98Å
250S95.4Very high98Very high58 Ų5833.8 Ų33.841%0.40619%0.187SC..THydrogen-bonded Turntrans-59.4129.1176.1-620000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.25Å; H196-S250 PolarHBondContact O-N 3.32Å; E197-S250 PolarHBondContact N-OG 2.78Å; S250-E253 WeakPolarHBondContact CA-OE1 3.49Å
251G95.3Very high98Very high68 Ų6837.6 Ų37.670%0.70121%0.205SC*.THydrogen-bonded Turntrans90.2-5.9-176.300000114.7P249 E253P249-G251 PolarHBondContact O-N 3.45Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.67Å; G251-E253 PolarHBondContact N-OE2 3.34Å
252E97.6Very high98Very high53 Ų5336.1 Ų36.125%0.24820%0.198CC..  trans-100.44.4176.1-66.1-160.6-163.300113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.73Å; R218-E252 IonicContact NE-OE2 3.7Å; R218-E252 IonicContact NH2-OE1 3.41Å; R218-E252 IonicContact NH2-OE2 3.68Å; R218-E252 PolarHBondContact NH2-OE2 3.19Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.46Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 2.98Å; E252-Q254 PolarHBondContact O-N 2.99Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.33Å; E252-R255 PolarHBondContact O-N 3.42Å; E252-R255 IonicContact OE1-NH1 2.73Å; E252-R255 IonicContact OE2-CZ 3.5Å; E252-R255 IonicContact OE2-NE 3.86Å; E252-R255 IonicContact OE2-NH1 3.64Å; E252-R255 PolarHBondContact OE2-NH1 3.32Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.43Å
253E97.4Very high97.9Very high21 Ų2141.2 Ų41.210%0.09822%0.222CC..G310 helixtrans-57-35.1-169.7-57.981.3-178.700112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.91Å; L200-E253 HydrophobicContact CD1-CB 4.21Å; L200-E253 HydrophobicContact CD2-CG 4.35Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; S250-E253 WeakPolarHBondContact CA-OE1 3.49Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.67Å; G251-E253 PolarHBondContact N-OE2 3.34Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.96Å; E253-Y256 PolarHBondContact O-N 2.9Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.63Å; E253-W273 HydrophobicContact CB-CZ3 4.13Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.88Å
254Q97.4Very high97.9Very high110 Ų11041 Ų4151%0.51423%0.228SC..G310 helixtrans-71.7-16.2-178.9-64.5-58.3-46.300114.2E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 2.99Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-Y256 PolarHBondContact O-N 2.86Å; Q254-R272 PolarHBondContact O-NE 3.06Å; Q254-W273 PolarHBondContact NE2-O 2.92Å
255R97.9Very high97.9Very high97 Ų9742.3 Ų42.337%0.36624%0.235SC..G310 helixtrans-73.7-17.6172.3-64174.367.6179.85.6112.1R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.32Å; R218-R255 HydrophobicContact CG-CB 4.43Å; D219-R255 PolarHBondContact N-O 3.08Å; D219-R255 IonicContact OD1-NE 3.54Å; D219-R255 PolarHBondContact OD1-NE 2.81Å; D219-R255 IonicContact OD2-CZ 3.18Å; D219-R255 IonicContact OD2-NE 2.79Å; D219-R255 PolarHBondContact OD2-NE 2.95Å; D219-R255 IonicContact OD2-NH2 2.79Å; D219-R255 PolarHBondContact OD2-NH2 3.06Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.33Å; E252-R255 PolarHBondContact O-N 3.42Å; E252-R255 IonicContact OE1-NH1 2.73Å; E252-R255 IonicContact OE2-CZ 3.5Å; E252-R255 IonicContact OE2-NE 3.86Å; E252-R255 IonicContact OE2-NH1 3.64Å; E252-R255 PolarHBondContact OE2-NH1 3.32Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.96Å
256Y98.5Very high97.8Very high9 Ų948.5 Ų48.54%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-97.5130.6-176.8-69.2-99.6000111.5L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.48Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.26Å; R218-Y256 HydrophobicContact CB-CD1 4.1Å; R218-Y256 HydrophobicContact CB-CE1 3.86Å; R218-Y256 WeakPolarHBondContact CD-OH 3.47Å; R218-Y256 HydrophobicContact CG-CD1 4.49Å; R218-Y256 HydrophobicContact CG-CE1 4.08Å; R218-Y256 HydrophobicContact CG-CE2 4.08Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 3.98Å; V246-Y256 HydrophobicContact CG2-CE1 4.36Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.71Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.63Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.43Å; E253-Y256 PolarHBondContact O-N 2.9Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 2.86Å
257T98.6Very high97.8Very high7 Ų755.6 Ų55.64%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-124.7132.3174.645.30000111.1W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.31Å; Q217-T257 PolarHBondContact N-O 2.79Å; Q217-T257 PolarHBondContact O-N 2.86Å; T257-H259 PolarHBondContact O-CD2 2.6Å; T257-H259 PolarHBondContact OG1-NE2 3.16Å; T257-T270 HydrophobicContact CG2-CG2 3.85Å; T257-L271 CarbonylContact C-O 3.53Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.45Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
258C98.7Very high97.8Very high0 Ų055.6 Ų55.60%031%0.307CS..EExtended strand (participates in β ladder)trans-89.4132168175.70000109.9C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.5Å; C202-C258 VanDerWaalsContact CB-CB 3.5Å; C202-C258 WeakPolarHBondContact CB-SG 3.5Å; C202-C258 WeakPolarHBondContact SG-CB 3.45Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.85Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.45Å; W216-C258 HydrophobicContact CD2-CB 4.18Å; W216-C258 HydrophobicContact CE3-CB 4.14Å; W216-C258 HydrophobicContact CH2-CB 4.01Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.05Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.19Å; C258-L271 HydrophobicContact CB-CB 4.37Å; C258-L271 PolarHBondContact N-O 3.33Å; C258-L271 PolarHBondContact O-N 3.02Å
259H98.6Very high97.8Very high36 Ų3658.2 Ų58.217%0.16732%0.32CS..EExtended strand (participates in β ladder)trans-111.7131.8176.3-64.6-106.7000109.9L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.47Å; T215-H259 PolarHBondContact N-O 2.84Å; T215-H259 PolarHBondContact O-N 3.26Å; Q217-H259 PolarHBondContact OE1-CE1 3.12Å; Q217-H259 PolarHBondContact OE1-NE2 3.02Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å; T257-H259 PolarHBondContact O-CD2 2.6Å; T257-H259 PolarHBondContact OG1-NE2 3.16Å; H259-L269 WeakPolarHBondContact CA-O 3.5Å; H259-T270 PolarHBondContact ND1-OG1 3.16Å
260V98.8Very high97.9Very high0 Ų060 Ų600%033%0.331CS..EExtended strand (participates in β ladder)trans-125.7123.6-177.8-173.20000109.9P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.93Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.05Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.35Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.37Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.48Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.2Å; V260-L269 PolarHBondContact O-N 3.29Å; V260-L271 HydrophobicContact CG2-CD1 3.8Å
261Q98.7Very high98Very high108 Ų10858.6 Ų58.651%0.50532%0.319SS..EExtended strand (participates in β ladder)trans-119.8131.2173.9-54.4-176.97.700109.9I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.41Å; T213-Q261 PolarHBondContact N-O 3.06Å; T213-Q261 PolarHBondContact O-N 2.88Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H98.7Very high98.1Very high14 Ų1462 Ų627%0.06531%0.31CS..  trans-157.4145.8-180-178.3-96.1000108.8D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.92Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.79Å; Y208-H262 PolarHBondContact O-CE1 2.8Å; Y208-H262 PolarHBondContact O-NE2 2.81Å; P209-H262 PolarHBondContact O-NE2 3.24Å; E211-H262 PolarHBondContact O-CD2 3.03Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å; I212-H262 HydrophobicContact CD1-CB 4.41Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 2.96Å; H262-G264 PolarHBondContact O-N 2.91Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.48Å; H262-L265 PolarHBondContact O-N 3.37Å
263E97.8Very high97.9Very high128 Ų12866.4 Ų66.460%0.59833%0.325SS*.THydrogen-bonded Turntrans-62.7-29-176.261.5159.6-151.100114A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.11Å; P209-E263 VanDerWaalsContact CD-CD 3.41Å; P209-E263 WeakPolarHBondContact CD-OE1 3.13Å; P209-E263 HydrophobicContact CG-CG 3.84Å; P209-E263 VanDerWaalsContact CG-OE1 3.31Å; P209-E263 WeakPolarHBondContact CG-OE1 3.15Å; E263-L265 PolarHBondContact O-N 3.4Å
264G97.6Very high97.9Very high22 Ų2268.7 Ų68.723%0.22734%0.336CS..THydrogen-bonded Turntrans-72-8.4174.900000114.3H262H262-G264 PolarHBondContact ND1-N 2.96Å; H262-G264 PolarHBondContact O-N 2.91Å
265L98.4Very high98Very high27 Ų2766.5 Ų66.514%0.14133%0.327CS..  trans-94.4127.7176.8-66170.7000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.42Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.26Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.17Å; H262-L265 WeakPolarHBondContact O-CB 3.48Å; H262-L265 PolarHBondContact O-N 3.37Å; E263-L265 PolarHBondContact O-N 3.4Å; L265-K267 PolarHBondContact O-N 2.89Å; L265-L269 HydrophobicContact CD1-CD1 4.09Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.81Å; L265-L269 HydrophobicContact CD2-CD2 4.48Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P97.7Very high98Very high132 Ų13264.8 Ų64.886%0.85733%0.325SS*.SBendtrans-67.4-21.6177.127.6-34.8000112.9
267K97.7Very high97.9Very high153 Ų15368.1 Ų68.167%0.66534%0.342SS*.SBendtrans-151.7150.9173.656179.5177.71770109.2L265L265-K267 PolarHBondContact O-N 2.89Å
268P98.2Very high97.9Very high80 Ų8071.9 Ų71.952%0.51936%0.36SS..  trans-53.1144.8173.3-26.935.8000112.1V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.48Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L98.5Very high97.9Very high54 Ų5476.7 Ų76.728%0.28338%0.384SS..EExtended strand (participates in β ladder)trans-94.6146.2173.9-59.9179.7000110.1T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.27Å; H259-L269 WeakPolarHBondContact CA-O 3.5Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.2Å; V260-L269 PolarHBondContact O-N 3.29Å; L265-L269 HydrophobicContact CD1-CD1 4.09Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.81Å; L265-L269 HydrophobicContact CD2-CD2 4.48Å; L265-L269 HydrophobicContact CD2-CG 4.03Å; L269-L271 HydrophobicContact CB-CD1 4.02Å
270T98.5Very high97.8Very high82 Ų8279.6 Ų79.650%0.50340%0.4SS..EExtended strand (participates in β ladder)trans-125.3120171.3-57.70000107.9T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.85Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.19Å; H259-T270 PolarHBondContact ND1-OG1 3.16Å
271L98.1Very high97.7Very high30 Ų3085.8 Ų85.816%0.15743%0.431CS..EExtended strand (participates in β ladder)trans-118.2146.8-176.6-58.4101.9000110.5T186 V188 T257 C258 V260 L269T186-L271 WeakPolarHBondContact OG1-CD2 3.36Å; V188-L271 HydrophobicContact CG2-CB 3.86Å; T257-L271 CarbonylContact C-O 3.53Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.45Å; C258-L271 HydrophobicContact CB-CB 4.37Å; C258-L271 PolarHBondContact N-O 3.33Å; C258-L271 PolarHBondContact O-N 3.02Å; V260-L271 HydrophobicContact CG2-CD1 3.8Å; L269-L271 HydrophobicContact CB-CD1 4.02Å
272R96.9Very high97.6Very high139 Ų13983.9 Ų83.953%0.52542%0.424SS..  trans-123.2165.6165.2-67.1-170.5170.990.33.2108.4Q254 T257Q254-R272 PolarHBondContact O-NE 3.06Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.34Å
273W93.6Very high97.5Very high146 Ų14690.3 Ų90.355%0.55346%0.457SS*.  trans-70.80165.9174.955.2000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.94Å; H190-W273 HydrophobicContact CB-CD2 3.88Å; H190-W273 VanDerWaalsContact CB-CE2 3.46Å; H190-W273 HydrophobicContact CB-CG 3.98Å; H190-W273 HydrophobicContact CB-CZ2 3.99Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.73Å; H190-W273 AromaticContact CG-CZ2 3.81Å; H190-W273 AromaticContact ND1-CZ2 3.91Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.17Å; E253-W273 HydrophobicContact CB-CE3 3.63Å; E253-W273 HydrophobicContact CB-CZ3 4.13Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.88Å; Q254-W273 PolarHBondContact NE2-O 2.92Å

Retrieved 273 of 273 residues in 386.7 ms (Link to these results)

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