A0A090JY51_HUMAN Loading...

MHC class I antigen

AlphaFold DB (A0A4Y6GTZ7), UniProt , Accession A0A090JY51, Species HUMAN (Homo sapiens, Human), Gene HLA-A, 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
1S94.6Very high98.3Very high100 Ų10036.8 Ų36.870%0.69920%0.203SC*.  0163.4038.40000107.4V102S1-V102 WeakPolarHBondContact CA-O 3.31Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å
2H98.1Very high98.2Very high42 Ų4235.1 Ų35.119%0.19420%0.196CC..EExtended strand (participates in β ladder)trans-138.5158.6-179.5-64.6-76.5000110.9D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 2.67Å; H2-D28 IonicContact CG-OD2 3.58Å; H2-D28 IonicContact ND1-OD1 3.7Å; H2-D28 IonicContact ND1-OD2 3.78Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; H2-D101 WeakPolarHBondContact O-CA 3.47Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.92Å; H2-V102 PolarHBondContact O-N 3.32Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L171 HydrophobicContact CB-CD1 3.7Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å
3S98.5Very high98Very high23 Ų2338.4 Ų38.416%0.16120%0.203CC..EExtended strand (participates in β ladder)trans-133.4148.4178.564.30000111.1V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.31Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 3.13Å; S3-D28 PolarHBondContact OG-OD1 2.94Å; S3-C100 WeakPolarHBondContact CA-O 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.34Å
4M98.8Very high97.5Very high2 Ų239.7 Ų39.71%0.0122%0.215CC..EExtended strand (participates in β ladder)trans-121.9126.1164.9-173.917064.900108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.26Å; M4-Y6 HydrophobicContact CG-CE2 4.28Å; M4-Y6 HydrophobicContact SD-CE2 4.21Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; M4-C100 PolarHBondContact N-O 3.18Å; M4-C100 PolarHBondContact O-N 3.17Å; M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 WeakPolarHBondContact CE-O 3.11Å; M4-C163 WeakPolarHBondContact CE-SG 3.21Å; M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.45Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.1Å; M4-L167 HydrophobicContact CB-CG 4.26Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.45Å; M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.54Å; M4-Y170 VanDerWaalsContact SD-CE2 3.54Å
5R98.8Very high97Very high47 Ų4743 Ų4318%0.17726%0.262CS..EExtended strand (participates in β ladder)trans-132.4135.6-177.6-57.7-63.1178.877.85.3110.7F7 G25 Y26 Y98 D101R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.46Å; R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.18Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.91Å; R5-Y98 WeakPolarHBondContact CA-O 3.06Å; R5-D101 IonicContact CZ-OD1 2.81Å; R5-D101 IonicContact NE-OD1 3.74Å; R5-D101 PolarHBondContact NE-OD1 2.04Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 3.3Å; R5-D101 IonicContact NH2-OD2 3.91Å; R5-D101 PolarHBondContact NH2-OD2 2.93Å; R5-D101 VanDerWaalsContact NH2-OD2 3.16Å
6Y98.8Very high96.6Very high16 Ų1646.5 Ų46.56%0.06329%0.289CS..EExtended strand (participates in β ladder)trans-108.4137.3166-70.8-90.8000109M4 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.26Å; M4-Y6 HydrophobicContact CG-CE2 4.28Å; M4-Y6 HydrophobicContact SD-CE2 4.21Å; Y6-V24 WeakPolarHBondContact CA-O 3.43Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 HydrophobicContact CE2-CZ 4.46Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; Y6-V33 HydrophobicContact CE1-CG2 4.02Å; Y6-M97 WeakPolarHBondContact O-CA 3.47Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.44Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.94Å; Y6-Y98 HydrophobicContact CG-CE1 4.42Å; Y6-Y98 HydrophobicContact CG-CE2 4.06Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.82Å; Y6-Y98 PolarHBondContact O-N 3.32Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å
7F98.9Very high96.2Very high83 Ų8347.2 Ų47.236%0.36431%0.308SS..EExtended strand (participates in β ladder)trans-122130.4174.7-56.1-95.7000108.2R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.55Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.46Å; F7-A23 CarbonylContact O-C 3.51Å; F7-A23 VanDerWaalsContact O-CA 3.26Å; F7-A23 WeakPolarHBondContact O-CA 3.49Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 2.86Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CE2-CD2 4.05Å; F7-I96 CarbonylContact C-O 3.52Å; F7-I96 WeakPolarHBondContact CA-O 3.42Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.09Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CZ-CG 4.03Å
8S98.6Very high96.1Very high5 Ų550.2 Ų50.24%0.03532%0.317CS..EExtended strand (participates in β ladder)trans-125.7144.1170.264.10000111.7F21 I22 Q95 I96S8-F21 VanDerWaalsContact CB-CZ 3.46Å; S8-I22 CarbonylContact C-O 3.56Å; S8-I22 VanDerWaalsContact CA-O 3.23Å; S8-I22 WeakPolarHBondContact CA-O 3.35Å; S8-Q95 CarbonylContact O-C 3.54Å; S8-Q95 VanDerWaalsContact O-CA 3.32Å; S8-Q95 WeakPolarHBondContact O-CA 3.29Å; S8-I96 PolarHBondContact N-O 3.16Å; S8-I96 PolarHBondContact O-N 3.03Å; S8-I96 WeakPolarHBondContact OG-CB 3.43Å
9T98.8Very high96.1Very high46 Ų4649 Ų4928%0.28231%0.309SS..EExtended strand (participates in β ladder)trans-131.6124.9177.1-560000109.2V11 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.89Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.31Å; T9-T93 HydrophobicContact CG2-CG2 3.84Å; T9-I94 WeakPolarHBondContact CA-O 3.46Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å
10S98.6Very high96.2Very high2 Ų249.6 Ų49.61%0.01431%0.305CS..EExtended strand (participates in β ladder)trans-117.7117.2178.6-64.30000109.3R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.21Å; S10-F21 WeakPolarHBondContact OG-CD2 3.48Å; S10-D73 WeakPolarHBondContact OG-CB 3.47Å; S10-D73 PolarHBondContact OG-OD2 2.81Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.37Å; S10-I94 PolarHBondContact N-O 3.41Å; S10-I94 PolarHBondContact O-N 3.12Å
11V98.4Very high96.3Very high39 Ų3947.3 Ų47.324%0.23629%0.291CS..EExtended strand (participates in β ladder)trans-118.3114-176.1-173.30000109.6T9 P19 R20 T93T9-V11 HydrophobicContact CG2-CG2 3.89Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.23Å; V11-R20 PolarHBondContact N-O 3.21Å; V11-R20 PolarHBondContact O-N 2.98Å; V11-T93 HydrophobicContact CG2-CG2 4.19Å
12S97.6Very high96.5Very high16 Ų1645 Ų4511%0.11227%0.27CS..  trans-70.4144.9173.774.60000110.9S91 H92S12-S91 WeakPolarHBondContact O-CB 3.42Å; S12-S91 PolarHBondContact O-OG 2.8Å; S12-H92 PolarHBondContact N-O 2.94Å; S12-H92 PolarHBondContact OG-N 3.25Å; S12-H92 PolarHBondContact OG-O 2.9Å
13R95.8Very high96.5Very high78 Ų7843.4 Ų43.429%0.29427%0.265SS..  trans-137.472.5-176.2-59.7172.8177.3178.6-8.2110.7G15 S16 D38R13-G15 PolarHBondContact O-N 2.62Å; R13-S16 PolarHBondContact O-N 2.87Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 2.85Å; R13-D38 IonicContact NH1-OD2 3.01Å; R13-D38 PolarHBondContact NH1-OD2 3.01Å; R13-D38 IonicContact NH2-OD2 3.03Å
14P91Very high96.5Very high57 Ų5743.7 Ų43.737%0.3727%0.266SS..THydrogen-bonded Turntrans-50.5128.9-177.2-26.234.6000111.9S16 E88 G90P14-S16 VanDerWaalsContact C-N 3.26Å; P14-S16 PolarHBondContact O-N 2.7Å; P14-E88 WeakPolarHBondContact CB-O 3.44Å; P14-E88 VanDerWaalsContact CG-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å
15G89.9Confident96.5Very high89 Ų8943.6 Ų43.692%0.91827%0.265SS*.THydrogen-bonded Turntrans77.9-3.6-178.400000116.1R13R13-G15 PolarHBondContact O-N 2.62Å
16S90.9Very high96.5Very high99 Ų9944.8 Ų44.869%0.69227%0.27SS*.SBendtrans-120.922.7179.7-550000113.5R13 P14R13-S16 PolarHBondContact O-N 2.87Å; P14-S16 VanDerWaalsContact C-N 3.26Å; P14-S16 PolarHBondContact O-N 2.7Å
17G90Very high96.5Very high59 Ų5944 Ų4461%0.60827%0.267SS*.SBendtrans102.3-158.5177.700000113.9
18E92.9Very high96.5Very high101 Ų10141.6 Ų41.647%0.47226%0.258SS..SBendtrans-71.7158179.3-64.9-59.8164.300112.3R20 R74E18-R20 PolarHBondContact O-N 2.69Å; E18-R74 IonicContact OE1-CZ 3.53Å; E18-R74 IonicContact OE1-NH1 3.92Å; E18-R74 PolarHBondContact OE1-NH1 2.94Å; E18-R74 VanDerWaalsContact OE1-NH1 3.09Å; E18-R74 IonicContact OE1-NH2 2.78Å; E18-R74 PolarHBondContact OE1-NH2 3.35Å; E18-R74 WeakPolarHBondContact OE2-CD 3.19Å; E18-R74 IonicContact OE2-CZ 3.39Å; E18-R74 IonicContact OE2-NE 3.6Å; E18-R74 PolarHBondContact OE2-NE 2.97Å; E18-R74 IonicContact OE2-NH1 3.79Å; E18-R74 PolarHBondContact OE2-NH1 2.8Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 3.44Å; E18-R74 PolarHBondContact OE2-NH2 2.69Å
19P96.6Very high96.4Very high27 Ų2744.3 Ų44.318%0.17527%0.272CS..PPolyproline II helixtrans-54.8133.2171-2434.2000111.3V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.23Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.22Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.67Å
20R98.1Very high96.4Very high61 Ų6143.6 Ų43.623%0.2327%0.267CS..EExtended strand (participates in β ladder)trans-77.1133.4171.6-179-174.8-169.4162-20.3109.3S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 WeakPolarHBondContact CA-O 3.21Å; V11-R20 PolarHBondContact N-O 3.21Å; V11-R20 PolarHBondContact O-N 2.98Å; E18-R20 PolarHBondContact O-N 2.69Å; R20-I22 HydrophobicContact CG-CG1 4.18Å; R20-D36 IonicContact CZ-OD1 2.99Å; R20-D36 IonicContact CZ-OD2 3.09Å; R20-D36 IonicContact NE-OD1 3.93Å; R20-D36 PolarHBondContact NE-OD1 3.18Å; R20-D36 IonicContact NE-OD2 3.87Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 PolarHBondContact NH2-OD1 3.29Å; R20-D36 IonicContact NH2-OD2 3.15Å; R20-D36 PolarHBondContact NH2-OD2 2.99Å; R20-S37 WeakPolarHBondContact CA-OG 3.1Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 IonicContact CZ-OD2 2.84Å; R20-D38 IonicContact NE-OD2 3.88Å; R20-D38 PolarHBondContact NE-OD2 2.96Å; R20-D38 IonicContact NH1-OD2 3.07Å; R20-D38 PolarHBondContact NH1-OD2 2.03Å
21F98.6Very high96.4Very high2 Ų246.1 Ų46.11%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-112.9126.1175-176.1-86.9000110.3S8 S10 A23 F35 S37 V66 H69 S70 D73S8-F21 VanDerWaalsContact CB-CZ 3.46Å; S10-F21 WeakPolarHBondContact OG-CD2 3.48Å; F21-A23 HydrophobicContact CE1-CB 3.58Å; F21-A23 HydrophobicContact CZ-CB 3.98Å; F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CE1-CD1 4.13Å; F21-S37 PolarHBondContact N-OG 3.42Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 2.95Å; F21-V66 HydrophobicContact CD1-CG2 4.26Å; F21-V66 HydrophobicContact CE1-CG2 3.44Å; F21-V66 VanDerWaalsContact CE1-CG2 3.44Å; F21-V66 HydrophobicContact CZ-CG2 4.23Å; F21-H69 AromaticContact CE2-CD2 3.23Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.35Å; F21-H69 AromaticContact CE2-NE2 3.85Å; F21-H69 AromaticContact CZ-CD2 3.33Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.5Å; F21-S70 VanDerWaalsContact CB-OG 3.27Å; F21-S70 WeakPolarHBondContact CB-OG 3.35Å; F21-S70 VanDerWaalsContact CG-CB 3.5Å; F21-D73 HydrophobicContact CD2-CB 4.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.36Å
22I98.7Very high96.4Very high50 Ų5044.3 Ų44.326%0.25627%0.268SS..EExtended strand (participates in β ladder)trans-123.3133.7172.3-57.4174.6000107.6S8 T9 R20 V24 F35S8-I22 CarbonylContact C-O 3.56Å; S8-I22 VanDerWaalsContact CA-O 3.23Å; S8-I22 WeakPolarHBondContact CA-O 3.35Å; T9-I22 PolarHBondContact N-O 2.83Å; T9-I22 PolarHBondContact O-N 3.31Å; R20-I22 HydrophobicContact CG-CG1 4.18Å; I22-V24 HydrophobicContact CG2-CG1 4.47Å; I22-F35 WeakPolarHBondContact CA-O 3.41Å
23A98.7Very high96.4Very high10 Ų1043.6 Ų43.68%0.08326%0.263CS..EExtended strand (participates in β ladder)trans-128.8144168.300000111F7 F21 R34 F35 V66F7-A23 CarbonylContact O-C 3.51Å; F7-A23 VanDerWaalsContact O-CA 3.26Å; F7-A23 WeakPolarHBondContact O-CA 3.49Å; F21-A23 HydrophobicContact CE1-CB 3.58Å; F21-A23 HydrophobicContact CZ-CB 3.98Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.21Å; A23-F35 HydrophobicContact CB-CB 4.48Å; A23-F35 PolarHBondContact N-O 2.96Å; A23-F35 PolarHBondContact O-N 3.38Å; A23-V66 HydrophobicContact CB-CG2 3.84Å
24V98.9Very high96.6Very high29 Ų2944 Ų4418%0.17627%0.265CS..EExtended strand (participates in β ladder)trans-137143.9176.4-63.30000109.7Y6 F7 I22 Y26 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.43Å; F7-V24 HydrophobicContact CB-CG2 3.87Å; F7-V24 HydrophobicContact CD2-CG2 4.28Å; F7-V24 PolarHBondContact N-O 2.9Å; F7-V24 PolarHBondContact O-N 2.86Å; I22-V24 HydrophobicContact CG2-CG1 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.09Å; V24-Y26 HydrophobicContact CG2-CD2 4.27Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.2Å
25G98.8Very high96.9Very high0 Ų041.5 Ų41.50%025%0.248CC..EExtended strand (participates in β ladder)trans-117138.417600000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.18Å; G25-Q31 WeakPolarHBondContact O-CA 3.27Å; G25-F32 WeakPolarHBondContact O-CD1 2.94Å; G25-F32 PolarHBondContact O-N 2.94Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.4Very high71 Ų7138 Ų3828%0.27821%0.208SC..EExtended strand (participates in β ladder)trans-125.4140.7178.1-78-101.7000110.8M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.91Å; F7-Y26 HydrophobicContact CD2-CD2 4.06Å; F7-Y26 HydrophobicContact CE2-CD2 4.05Å; V24-Y26 HydrophobicContact CB-CE2 4.09Å; V24-Y26 HydrophobicContact CG2-CD2 4.27Å; V24-Y26 HydrophobicContact CG2-CE2 3.77Å; Y26-T30 WeakPolarHBondContact CA-O 3.03Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.06Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å
27V98.7Very high97.7Very high0 Ų034 Ų340%018%0.181CC..EExtended strand (participates in β ladder)trans-109.7118.11561770000106S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.31Å; M4-V27 HydrophobicContact CG-CG2 4.35Å; V27-D29 PolarHBondContact O-N 2.89Å; V27-T30 PolarHBondContact N-O 2.86Å; V27-T30 WeakPolarHBondContact O-CB 3.39Å; V27-T30 PolarHBondContact O-N 2.96Å; V27-F32 HydrophobicContact CG2-CD1 4.04Å; V27-F32 HydrophobicContact CG2-CE1 4.07Å; V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CG1-CG 4.49Å
28D97.8Very high98Very high32 Ų3235.2 Ų35.217%0.17117%0.173CC..THydrogen-bonded Turntrans47.6-126.4-167.2-53.8-42.4000110.8H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.36Å; H2-D28 IonicContact CE1-OD2 2.67Å; H2-D28 IonicContact CG-OD2 3.58Å; H2-D28 IonicContact ND1-OD1 3.7Å; H2-D28 IonicContact ND1-OD2 3.78Å; H2-D28 PolarHBondContact ND1-OD2 2.81Å; S3-D28 PolarHBondContact N-OD1 3.3Å; S3-D28 PolarHBondContact O-N 3.13Å; S3-D28 PolarHBondContact OG-OD1 2.94Å; D28-T30 VanDerWaalsContact C-N 3.29Å; D28-T30 PolarHBondContact O-N 2.67Å
29D97.6Very high98.2Very high63 Ų6331.9 Ų31.934%0.33716%0.162SC..THydrogen-bonded Turntrans-89.312.7179.3-64.6-51.1000113.7V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.89Å; D29-Y208 HydrophobicContact CB-CE2 3.86Å; D29-P209 WeakPolarHBondContact OD2-CB 3.2Å; D29-A210 WeakPolarHBondContact OD2-CB 3.39Å; D29-A210 PolarHBondContact OD2-N 3.07Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.77Å
30T98Very high98.1Very high30 Ų3036.1 Ų36.118%0.18420%0.2CC..EExtended strand (participates in β ladder)trans-110.7113.3-176.8-61.20000112.1Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.03Å; V27-T30 PolarHBondContact N-O 2.86Å; V27-T30 WeakPolarHBondContact O-CB 3.39Å; V27-T30 PolarHBondContact O-N 2.96Å; D28-T30 VanDerWaalsContact C-N 3.29Å; D28-T30 PolarHBondContact O-N 2.67Å; T30-F32 PolarHBondContact O-N 3.04Å; T30-L178 HydrophobicContact CG2-CD2 4Å; T30-Y208 PolarHBondContact OG1-OH 3.3Å
31Q98.4Very high97.7Very high56 Ų5636.2 Ų36.226%0.26221%0.21SC..EExtended strand (participates in β ladder)trans-68.3129.9172.8-167.8179.7100110.3G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.27Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.06Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.36Å
32F98.6Very high97.6Very high0 Ų040 Ų400%023%0.227CC..EExtended strand (participates in β ladder)trans-119.5-22.6-179.773.8-84.4000114.3M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.4Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.08Å; Y6-F32 HydrophobicContact CE2-CZ 4.46Å; Y6-F32 AromaticContact CZ-CZ 3.77Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.37Å; G25-F32 WeakPolarHBondContact O-CD1 2.94Å; G25-F32 PolarHBondContact O-N 2.94Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å; V27-F32 HydrophobicContact CG2-CD1 4.04Å; V27-F32 HydrophobicContact CG2-CE1 4.07Å; T30-F32 PolarHBondContact O-N 3.04Å; F32-R47 PolarHBondContact O-N 3.27Å; F32-A48 HydrophobicContact CB-CB 4.09Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 4.03Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.38Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å
33V98.7Very high97.5Very high1 Ų144.6 Ų44.61%0.00624%0.242CC..EExtended strand (participates in β ladder)trans-140.7156.3176.2-71.70000113.1Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.02Å; V24-V33 WeakPolarHBondContact CA-O 3.28Å; G25-V33 PolarHBondContact N-O 2.87Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.89Å; V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.68Å; V33-M44 HydrophobicContact CG1-CG 4.13Å; V33-M44 HydrophobicContact CG1-SD 4.38Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å
34R98.5Very high97.5Very high88 Ų8844.7 Ų44.733%0.33224%0.241SC..EExtended strand (participates in β ladder)trans-144.9143.7171.6178.2175170.3-177.6-3.7111.4A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 WeakPolarHBondContact O-CA 3.21Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.2Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 2.68Å; R34-D36 PolarHBondContact NH2-OD2 3.27Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; R34-E45 PolarHBondContact N-O 3.16Å; R34-E45 PolarHBondContact O-N 3.48Å; R34-R47 HydrophobicContact CB-CG 3.97Å
35F98.8Very high97.5Very high4 Ų446.2 Ų46.22%0.01825%0.246CC..EExtended strand (participates in β ladder)trans-128.4145163.7177.2-86.1000109.8F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.71Å; F21-F35 HydrophobicContact CD1-CD1 3.71Å; F21-F35 AromaticContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CD1-CE1 3.84Å; F21-F35 HydrophobicContact CE1-CD1 4.13Å; I22-F35 WeakPolarHBondContact CA-O 3.41Å; A23-F35 HydrophobicContact CB-CB 4.48Å; A23-F35 PolarHBondContact N-O 2.96Å; A23-F35 PolarHBondContact O-N 3.38Å; F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.2Å; F35-Q42 WeakPolarHBondContact CE2-O 3.32Å; F35-Q42 HydrophobicContact CZ-CB 4.22Å; F35-R43 WeakPolarHBondContact CD2-O 3.31Å; F35-M44 HydrophobicContact CB-CE 4.13Å; F35-M44 HydrophobicContact CB-SD 4Å; F35-V66 HydrophobicContact CB-CG1 4.06Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.14Å; F35-V66 HydrophobicContact CD1-CG2 3.82Å; F35-V66 HydrophobicContact CD2-CB 4.45Å; F35-V66 HydrophobicContact CD2-CG1 3.27Å; F35-V66 HydrophobicContact CD2-CG2 4.34Å; F35-V66 HydrophobicContact CE1-CG1 4.44Å; F35-V66 HydrophobicContact CE1-CG2 4.48Å; F35-V66 HydrophobicContact CE2-CG1 3.62Å; F35-V66 HydrophobicContact CG-CB 4.32Å; F35-V66 HydrophobicContact CG-CG1 3.55Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; F35-V66 HydrophobicContact CZ-CG1 4.2Å; F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.98Å
36D98.5Very high97.5Very high14 Ų1448.4 Ų48.48%0.07526%0.26CS..EExtended strand (participates in β ladder)trans-142.1120.4175.3-163.5-26.8000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.99Å; R20-D36 IonicContact CZ-OD2 3.09Å; R20-D36 IonicContact NE-OD1 3.93Å; R20-D36 PolarHBondContact NE-OD1 3.18Å; R20-D36 IonicContact NE-OD2 3.87Å; R20-D36 IonicContact NH2-OD1 3.79Å; R20-D36 PolarHBondContact NH2-OD1 3.29Å; R20-D36 IonicContact NH2-OD2 3.15Å; R20-D36 PolarHBondContact NH2-OD2 2.99Å; R34-D36 IonicContact CZ-OD2 2.71Å; R34-D36 IonicContact NH2-OD2 2.68Å; R34-D36 PolarHBondContact NH2-OD2 3.27Å; D36-D38 PolarHBondContact O-N 2.88Å; D36-D38 PolarHBondContact OD1-N 2.97Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å; D36-A39 HydrophobicContact CB-CB 4.19Å; D36-A39 VanDerWaalsContact O-CB 3.32Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.99Å; D36-A39 VanDerWaalsContact O-N 3.12Å
37S97.8Very high97.4Very high17 Ų1750.2 Ų50.212%0.11927%0.266CS..THydrogen-bonded Turntrans-66.8-22.7-179.765.40000113R20 F21 A39 Q42R20-S37 WeakPolarHBondContact CA-OG 3.1Å; F21-S37 PolarHBondContact N-OG 3.42Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 2.95Å; S37-A39 VanDerWaalsContact C-N 3.28Å; S37-Q42 PolarHBondContact O-NE2 2.67Å
38D97Very high97.3Very high83 Ų8350.4 Ų50.444%0.44427%0.268SS..THydrogen-bonded Turntrans-81.1-9.2176.9-71.61.3000111.8R13 R20 D36R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 IonicContact NH1-OD1 2.85Å; R13-D38 IonicContact NH1-OD2 3.01Å; R13-D38 PolarHBondContact NH1-OD2 3.01Å; R13-D38 IonicContact NH2-OD2 3.03Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 IonicContact CZ-OD2 2.84Å; R20-D38 IonicContact NE-OD2 3.88Å; R20-D38 PolarHBondContact NE-OD2 2.96Å; R20-D38 IonicContact NH1-OD2 3.07Å; R20-D38 PolarHBondContact NH1-OD2 2.03Å; D36-D38 PolarHBondContact O-N 2.88Å; D36-D38 PolarHBondContact OD1-N 2.97Å; D36-D38 VanDerWaalsContact OD1-N 3.15Å
39A96.4Very high97.3Very high31 Ų3153.9 Ų53.926%0.25629%0.292SS..SBendtrans-72.9145.7178.300000111.7D36 S37 S41 Q42D36-A39 HydrophobicContact CB-CB 4.19Å; D36-A39 VanDerWaalsContact O-CB 3.32Å; D36-A39 WeakPolarHBondContact O-CB 3.35Å; D36-A39 PolarHBondContact O-N 2.99Å; D36-A39 VanDerWaalsContact O-N 3.12Å; S37-A39 VanDerWaalsContact C-N 3.28Å; A39-S41 VanDerWaalsContact C-N 3.32Å; A39-S41 PolarHBondContact O-N 2.8Å; A39-Q42 WeakPolarHBondContact O-CG 3.31Å; A39-Q42 PolarHBondContact O-N 2.94Å
40A94.6Very high97.3Very high117 Ų11751.6 Ų51.697%0.96728%0.279SS*.SBendtrans-61.3-35.3-176.500000114.1
41S90.6Very high97.3Very high62 Ų6250.1 Ų50.143%0.43427%0.27SS..SBendtrans-86.3-24.2-178.959.50000113.1A39 R43A39-S41 VanDerWaalsContact C-N 3.32Å; A39-S41 PolarHBondContact O-N 2.8Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 3.02Å
42Q95.6Very high97.2Very high81 Ų8153.5 Ų53.538%0.37929%0.286SS..  trans40.460.3-172-58.6-177.2-17.500112F35 S37 A39 K67F35-Q42 VanDerWaalsContact CE2-C 3.49Å; F35-Q42 HydrophobicContact CE2-CB 4.2Å; F35-Q42 WeakPolarHBondContact CE2-O 3.32Å; F35-Q42 HydrophobicContact CZ-CB 4.22Å; S37-Q42 PolarHBondContact O-NE2 2.67Å; A39-Q42 WeakPolarHBondContact O-CG 3.31Å; A39-Q42 PolarHBondContact O-N 2.94Å; Q42-K67 WeakPolarHBondContact O-CE 3.48Å; Q42-K67 PolarHBondContact O-NZ 3.04Å; Q42-K67 VanDerWaalsContact O-NZ 3.08Å
43R97.8Very high97.1Very high147 Ų14758.9 Ų58.956%0.55531%0.311SS*.  trans-122.7157.3177.2-67.4-169175.1-147.5-3.9110.8F35 S41 E45 T63F35-R43 WeakPolarHBondContact CD2-O 3.31Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 3.02Å; R43-E45 PolarHBondContact O-N 2.95Å; R43-T63 HydrophobicContact CB-CG2 4.42Å; R43-T63 HydrophobicContact CG-CG2 4.29Å
44M98.3Very high97Very high13 Ų1359.4 Ų59.46%0.06431%0.313CS..  trans-69.2125.6164.4-170.463.477.400108.1V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.08Å; V33-M44 HydrophobicContact CB-SD 3.68Å; V33-M44 HydrophobicContact CG1-CG 4.13Å; V33-M44 HydrophobicContact CG1-SD 4.38Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; R34-M44 VanDerWaalsContact C-SD 3.56Å; F35-M44 HydrophobicContact CB-CE 4.13Å; F35-M44 HydrophobicContact CB-SD 4Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.23Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.5Å; M44-E62 HydrophobicContact CG-CB 4.06Å; M44-T63 PolarHBondContact N-OG1 2.75Å; M44-V66 HydrophobicContact CE-CB 3.92Å; M44-V66 HydrophobicContact CE-CG1 4.07Å; M44-V66 HydrophobicContact CE-CG2 4.07Å
45E98.1Very high96.9Very high61 Ų6164 Ų6429%0.28533%0.33SS..EExtended strand (participates in β ladder)trans-115141.1-174.3-65.1178.9166.900110.9V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.29Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; R34-E45 PolarHBondContact N-O 3.16Å; R34-E45 PolarHBondContact O-N 3.48Å; R43-E45 PolarHBondContact O-N 2.95Å; E45-R47 IonicContact OE2-CZ 2.84Å; E45-R47 IonicContact OE2-NH1 3.27Å; E45-R47 PolarHBondContact OE2-NH1 3.22Å; E45-R47 IonicContact OE2-NH2 3.39Å; E45-R47 PolarHBondContact OE2-NH2 3.01Å
46P98.3Very high96.8Very high46 Ų4668 Ų6830%0.29936%0.357SS..EExtended strand (participates in β ladder)trans-67.1146.2172.528.4-33.8000111.5I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.75Å; P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å
47R97.9Very high96.8Very high109 Ų10973.4 Ų73.441%0.41138%0.382SS..  trans-130.4-1.5173.4-62.8-64.5178-125.37.3113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; F32-R47 PolarHBondContact O-N 3.27Å; R34-R47 HydrophobicContact CB-CG 3.97Å; E45-R47 IonicContact OE2-CZ 2.84Å; E45-R47 IonicContact OE2-NH1 3.27Å; E45-R47 PolarHBondContact OE2-NH1 3.22Å; E45-R47 IonicContact OE2-NH2 3.39Å; E45-R47 PolarHBondContact OE2-NH2 3.01Å
48A97.1Very high96.8Very high4 Ų473.5 Ų73.53%0.03338%0.38CS..SBendtrans-136.3144.4173.200000111F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.09Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 2.93Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.07Å
49P97Very high96.9Very high104 Ų10471.3 Ų71.368%0.67537%0.365SS*.G310 helixtrans-59.3-36.9-177.5-26.334.8000113.9I51 E52P49-I51 PolarHBondContact O-N 2.83Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.13Å
50W97.1Very high96.9Very high15 Ų1573.6 Ų73.66%0.05737%0.373CS..G310 helixtrans-70.5-14.7-175.354-105.9000114.4V27 F32 A48 Q53 Y170 L178V27-W50 HydrophobicContact CG2-CH2 3.91Å; V27-W50 HydrophobicContact CG2-CZ2 4.39Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.33Å; F32-W50 HydrophobicContact CB-CZ3 4Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.11Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.18Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.38Å; A48-W50 HydrophobicContact CB-CZ2 4.05Å; A48-W50 PolarHBondContact O-N 2.93Å; W50-Q53 WeakPolarHBondContact O-CG 3.24Å; W50-Q53 PolarHBondContact O-NE2 3.46Å; W50-Y170 HydrophobicContact CE3-CD1 4.31Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.35Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.18Å; W50-Y170 HydrophobicContact CZ3-CE1 4.33Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.36Å; W50-L178 HydrophobicContact CZ2-CD1 3.8Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å
51I97.9Very high97.1Very high0 Ų071.7 Ų71.70%034%0.344CS..G310 helixtrans-88.8-19.9173.6-163.172.4000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.47Å; F32-I51 HydrophobicContact CD2-CD1 4.03Å; F32-I51 HydrophobicContact CD2-CG1 4.08Å; F32-I51 HydrophobicContact CE2-CD1 4.38Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.4Å; P46-I51 HydrophobicContact CB-CG2 3.75Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 3.07Å; P49-I51 PolarHBondContact O-N 2.83Å; I51-Q53 PolarHBondContact O-N 3.27Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.62Å; I51-E54 HydrophobicContact CG1-CG 4.13Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.42Å; I51-E54 PolarHBondContact O-N 2.86Å; I51-Y58 HydrophobicContact CD1-CE1 4.14Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.28Å
52E96.8Very high97.4Very high126 Ų12670.4 Ų70.459%0.58933%0.331SS*.THydrogen-bonded Turntrans-64.1-22.9-176.8-64.8-178.3-173.800113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.79Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.39Å; P49-E52 PolarHBondContact O-N 3.3Å; P49-E52 VanDerWaalsContact O-N 3.13Å; E52-E54 PolarHBondContact O-N 2.93Å
53Q95.6Very high97.6Very high114 Ų11467.1 Ų67.153%0.53332%0.317SS..THydrogen-bonded Turntrans-72.3-10.7175.169.5-172.8-31.700114W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.24Å; W50-Q53 PolarHBondContact O-NE2 3.46Å; I51-Q53 PolarHBondContact O-N 3.27Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 3.48Å
54E97.3Very high97.6Very high11 Ų1167.4 Ų67.45%0.05132%0.318CS..SBendtrans-63.9141.3176.2-68.6-58.3159.200111.1I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.62Å; I51-E54 HydrophobicContact CG1-CG 4.13Å; I51-E54 WeakPolarHBondContact O-CB 3.4Å; I51-E54 WeakPolarHBondContact O-CG 3.42Å; I51-E54 PolarHBondContact O-N 2.86Å; E52-E54 PolarHBondContact O-N 2.93Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.5Å; E54-Y58 HydrophobicContact CG-CE1 4.31Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 3.18Å; E54-R169 VanDerWaalsContact CD-NH2 3.34Å; E54-R169 IonicContact OE1-CZ 2.81Å; E54-R169 IonicContact OE1-NE 2.75Å; E54-R169 PolarHBondContact OE1-NE 3.47Å; E54-R169 IonicContact OE1-NH2 2.98Å; E54-R169 PolarHBondContact OE1-NH2 3.5Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.96Å; E54-R169 IonicContact OE2-NE 3.16Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 3.36Å; E54-N173 PolarHBondContact OE1-ND2 3.21Å
55R96.4Very high97.5Very high185 Ų18570.2 Ų70.270%0.69833%0.333SS*.  trans-69.5158.3-174-58.6-173.9176.6-176-0.2111.5E57 Y58R55-E57 WeakPolarHBondContact CB-OE2 3.48Å; R55-E57 PolarHBondContact O-N 3.19Å; R55-Y58 VanDerWaalsContact O-CB 3.32Å; R55-Y58 WeakPolarHBondContact O-CB 3.19Å; R55-Y58 PolarHBondContact O-N 2.86Å
56P97.3Very high97.5Very high89 Ų8968 Ų6858%0.57832%0.324SS*.Hα-helixtrans-51-33.7178.8-2936.9000114.4Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.48Å; P56-W59 PolarHBondContact O-N 2.7Å; P56-D60 PolarHBondContact O-N 2.89Å
57E97.9Very high97.5Very high127 Ų12769.6 Ų69.659%0.59333%0.326SS*.Hα-helixtrans-63.1-32.7179.4-59.180.4-174.600112.9R55 Q61R55-E57 WeakPolarHBondContact CB-OE2 3.48Å; R55-E57 PolarHBondContact O-N 3.19Å; E57-Q61 VanDerWaalsContact O-CB 3.26Å; E57-Q61 WeakPolarHBondContact O-CB 3.43Å; E57-Q61 PolarHBondContact O-N 3.31Å
58Y97.8Very high97.5Very high18 Ų1867.1 Ų67.17%0.07133%0.329CS..Hα-helixtrans-62.2-52.5173.5170.7-94.7000110I51 E54 R55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.14Å; I51-Y58 HydrophobicContact CG1-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CD1 3.63Å; E54-Y58 HydrophobicContact CB-CE1 4.3Å; E54-Y58 HydrophobicContact CB-CG 3.82Å; E54-Y58 HydrophobicContact CG-CD1 4.05Å; E54-Y58 HydrophobicContact CG-CD2 4.5Å; E54-Y58 HydrophobicContact CG-CE1 4.31Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; R55-Y58 VanDerWaalsContact O-CB 3.32Å; R55-Y58 WeakPolarHBondContact O-CB 3.19Å; R55-Y58 PolarHBondContact O-N 2.86Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 3.48Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.03Å; Y58-Q61 PolarHBondContact O-N 3.09Å; Y58-E62 HydrophobicContact CD1-CG 4.33Å; Y58-E62 HydrophobicContact CD2-CG 4.14Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.18Å; Y58-E62 PolarHBondContact O-N 2.81Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.42Å; Y58-W166 AromaticContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CZ2 4.31Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.11Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å
59W98.3Very high97.5Very high38 Ų3869.4 Ų69.414%0.14434%0.339CS..Hα-helixtrans-63-38.7-178.5-61.9108.8000112.8V33 M44 P46 I51 E54 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.09Å; V33-W59 HydrophobicContact CG1-CZ3 3.88Å; M44-W59 HydrophobicContact CB-CE3 4.29Å; M44-W59 HydrophobicContact CG-CE3 4.23Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.03Å; P46-W59 HydrophobicContact CB-CZ3 4.46Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.45Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.01Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; E54-W59 PolarHBondContact O-NE1 3.18Å; P56-W59 PolarHBondContact O-N 2.7Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 2.83Å; W59-T63 PolarHBondContact O-OG1 2.71Å
60D98.1Very high97.5Very high78 Ų7865.2 Ų65.242%0.41731%0.312SS..Hα-helixtrans-69.4-36.7176.3-74.9-20000112.2P56 Y58 R64P56-D60 PolarHBondContact O-N 2.89Å; Y58-D60 VanDerWaalsContact C-N 3.33Å; Y58-D60 PolarHBondContact O-N 3.03Å; D60-R64 WeakPolarHBondContact O-CB 3.35Å; D60-R64 VanDerWaalsContact O-CG 3.31Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 2.93Å; D60-R64 VanDerWaalsContact O-N 3.16Å; D60-R64 PolarHBondContact O-NE 3.27Å
61Q97.8Very high97.5Very high77 Ų7769.4 Ų69.436%0.3633%0.332SS..Hα-helixtrans-69.4-49175-174.562.951.900111.2E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.26Å; E57-Q61 WeakPolarHBondContact O-CB 3.43Å; E57-Q61 PolarHBondContact O-N 3.31Å; Y58-Q61 PolarHBondContact O-N 3.09Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.09Å; Q61-R64 PolarHBondContact O-N 3.4Å; Q61-R64 VanDerWaalsContact O-N 3.14Å; Q61-N65 PolarHBondContact NE2-OD1 2.96Å; Q61-N65 PolarHBondContact O-N 3.05Å; Q61-N65 PolarHBondContact O-ND2 2.82Å; Q61-N65 PolarHBondContact O-OD1 3.2Å
62E97.9Very high97.5Very high35 Ų3572.5 Ų72.516%0.16435%0.351CS..Hα-helixtrans-63.2-40.1179.7-70-53.5105.600111.8M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.5Å; M44-E62 HydrophobicContact CG-CB 4.06Å; Y58-E62 HydrophobicContact CD1-CG 4.33Å; Y58-E62 HydrophobicContact CD2-CG 4.14Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.76Å; Y58-E62 HydrophobicContact CG-CG 4.41Å; Y58-E62 WeakPolarHBondContact O-CB 3.42Å; Y58-E62 WeakPolarHBondContact O-CG 3.18Å; Y58-E62 PolarHBondContact O-N 2.81Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.83Å; E62-N65 PolarHBondContact O-N 2.84Å; E62-N65 PolarHBondContact OE1-ND2 3.16Å; E62-V66 WeakPolarHBondContact O-CB 3.17Å; E62-V66 VanDerWaalsContact O-CG1 3.31Å; E62-V66 WeakPolarHBondContact O-CG1 3.21Å; E62-V66 PolarHBondContact O-N 2.65Å
63T98.5Very high97.5Very high13 Ų1366.5 Ų66.58%0.0832%0.323CS..Hα-helixtrans-63-39.2174.4-62.60000111.9R43 M44 W59 Q61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.42Å; R43-T63 HydrophobicContact CG-CG2 4.29Å; M44-T63 PolarHBondContact N-OG1 2.75Å; W59-T63 WeakPolarHBondContact O-CB 3.29Å; W59-T63 PolarHBondContact O-N 2.83Å; W59-T63 PolarHBondContact O-OG1 2.71Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.09Å; T63-V66 WeakPolarHBondContact O-CG1 3.4Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CB 3.33Å; T63-K67 VanDerWaalsContact O-CG 3.28Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.05Å
64R98.3Very high97.5Very high153 Ų15366.2 Ų66.258%0.57732%0.317SS*.Hα-helixtrans-68.4-44.8175.9-78.5-175.6-67145.60.5111.7D60 Q61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.35Å; D60-R64 VanDerWaalsContact O-CG 3.31Å; D60-R64 WeakPolarHBondContact O-CG 3.38Å; D60-R64 PolarHBondContact O-N 2.93Å; D60-R64 VanDerWaalsContact O-N 3.16Å; D60-R64 PolarHBondContact O-NE 3.27Å; Q61-R64 PolarHBondContact O-N 3.4Å; Q61-R64 VanDerWaalsContact O-N 3.14Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.83Å; R64-K67 PolarHBondContact O-N 3.33Å; R64-A68 PolarHBondContact O-N 3.19Å
65N97.2Very high97.5Very high72 Ų7272.1 Ų72.139%0.38535%0.345SS..Hα-helixtrans-58.3-50.7178.9-70.2-13.1000111Q61 E62 K67 A68 H69Q61-N65 PolarHBondContact NE2-OD1 2.96Å; Q61-N65 PolarHBondContact O-N 3.05Å; Q61-N65 PolarHBondContact O-ND2 2.82Å; Q61-N65 PolarHBondContact O-OD1 3.2Å; E62-N65 PolarHBondContact O-N 2.84Å; E62-N65 PolarHBondContact OE1-ND2 3.16Å; N65-K67 VanDerWaalsContact C-N 3.33Å; N65-K67 PolarHBondContact O-N 3.36Å; N65-A68 PolarHBondContact O-N 2.87Å; N65-H69 WeakPolarHBondContact O-CB 3.41Å; N65-H69 PolarHBondContact O-N 3.24Å
66V97.8Very high97.6Very high13 Ų1365.8 Ų65.88%0.07933%0.325CS..Hα-helixtrans-68.1-31.8-177.5760000112.8F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CD1-CG2 4.26Å; F21-V66 HydrophobicContact CE1-CG2 3.44Å; F21-V66 VanDerWaalsContact CE1-CG2 3.44Å; F21-V66 HydrophobicContact CZ-CG2 4.23Å; A23-V66 HydrophobicContact CB-CG2 3.84Å; F35-V66 HydrophobicContact CB-CG1 4.06Å; F35-V66 HydrophobicContact CB-CG2 3.82Å; F35-V66 HydrophobicContact CD1-CG1 4.14Å; F35-V66 HydrophobicContact CD1-CG2 3.82Å; F35-V66 HydrophobicContact CD2-CB 4.45Å; F35-V66 HydrophobicContact CD2-CG1 3.27Å; F35-V66 HydrophobicContact CD2-CG2 4.34Å; F35-V66 HydrophobicContact CE1-CG1 4.44Å; F35-V66 HydrophobicContact CE1-CG2 4.48Å; F35-V66 HydrophobicContact CE2-CG1 3.62Å; F35-V66 HydrophobicContact CG-CB 4.32Å; F35-V66 HydrophobicContact CG-CG1 3.55Å; F35-V66 HydrophobicContact CG-CG2 3.73Å; F35-V66 HydrophobicContact CZ-CG1 4.2Å; M44-V66 HydrophobicContact CE-CB 3.92Å; M44-V66 HydrophobicContact CE-CG1 4.07Å; M44-V66 HydrophobicContact CE-CG2 4.07Å; E62-V66 WeakPolarHBondContact O-CB 3.17Å; E62-V66 VanDerWaalsContact O-CG1 3.31Å; E62-V66 WeakPolarHBondContact O-CG1 3.21Å; E62-V66 PolarHBondContact O-N 2.65Å; T63-V66 WeakPolarHBondContact O-CG1 3.4Å; V66-H69 PolarHBondContact O-N 2.9Å; V66-S70 WeakPolarHBondContact O-CB 3.19Å; V66-S70 PolarHBondContact O-N 3.13Å
67K98Very high97.6Very high80 Ų8062 Ų6235%0.34830%0.3SS..Hα-helixtrans-68-41.7172-77.5-176.3-179.5-173.20112.3F35 Q42 T63 R64 N65 H69 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.98Å; Q42-K67 WeakPolarHBondContact O-CE 3.48Å; Q42-K67 PolarHBondContact O-NZ 3.04Å; Q42-K67 VanDerWaalsContact O-NZ 3.08Å; T63-K67 HydrophobicContact CG2-CD 4.31Å; T63-K67 WeakPolarHBondContact O-CB 3.33Å; T63-K67 VanDerWaalsContact O-CG 3.28Å; T63-K67 WeakPolarHBondContact O-CG 3.47Å; T63-K67 PolarHBondContact O-N 3.05Å; R64-K67 PolarHBondContact O-N 3.33Å; N65-K67 VanDerWaalsContact C-N 3.33Å; N65-K67 PolarHBondContact O-N 3.36Å; K67-H69 VanDerWaalsContact C-N 3.32Å; K67-S70 WeakPolarHBondContact O-CB 3.48Å; K67-S70 PolarHBondContact O-N 3.31Å; K67-Q71 PolarHBondContact O-N 2.9Å; K67-Q71 VanDerWaalsContact O-N 3.12Å
68A97.9Very high97.5Very high58 Ų5857.6 Ų57.648%0.47929%0.289SS..Hα-helixtrans-63.8-40.7175.200000111.3R64 N65 Q71 T72R64-A68 PolarHBondContact O-N 3.19Å; N65-A68 PolarHBondContact O-N 2.87Å; A68-Q71 PolarHBondContact O-N 2.71Å; A68-T72 PolarHBondContact O-N 2.68Å; A68-T72 PolarHBondContact O-OG1 3.28Å
69H97Very high97.5Very high51 Ų5159.4 Ų59.424%0.23630%0.301CS..Hα-helixtrans-61.4-45.3173.8-170.897.7000111.4F21 N65 V66 K67 Q71 T72 D73F21-H69 AromaticContact CE2-CD2 3.23Å; F21-H69 WeakPolarHBondContact CE2-CD2 3.35Å; F21-H69 AromaticContact CE2-NE2 3.85Å; F21-H69 AromaticContact CZ-CD2 3.33Å; F21-H69 WeakPolarHBondContact CZ-CD2 3.5Å; N65-H69 WeakPolarHBondContact O-CB 3.41Å; N65-H69 PolarHBondContact O-N 3.24Å; V66-H69 PolarHBondContact O-N 2.9Å; K67-H69 VanDerWaalsContact C-N 3.32Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.29Å; H69-T72 WeakPolarHBondContact O-CB 3.13Å; H69-T72 PolarHBondContact O-N 2.89Å; H69-T72 VanDerWaalsContact O-N 3.08Å; H69-D73 IonicContact CD2-OD1 3.42Å; H69-D73 IonicContact CD2-OD2 2.91Å; H69-D73 IonicContact NE2-OD1 2.65Å; H69-D73 PolarHBondContact NE2-OD1 3.33Å; H69-D73 IonicContact NE2-OD2 3.94Å; H69-D73 PolarHBondContact NE2-OD2 2.83Å; H69-D73 PolarHBondContact O-N 2.9Å
70S97.3Very high97.5Very high17 Ų1758.1 Ų58.112%0.11930%0.297CS..Hα-helixtrans-57.3-40.4175.91740000113.3F21 V66 K67 R74F21-S70 VanDerWaalsContact CB-OG 3.27Å; F21-S70 WeakPolarHBondContact CB-OG 3.35Å; F21-S70 VanDerWaalsContact CG-CB 3.5Å; V66-S70 WeakPolarHBondContact O-CB 3.19Å; V66-S70 PolarHBondContact O-N 3.13Å; K67-S70 WeakPolarHBondContact O-CB 3.48Å; K67-S70 PolarHBondContact O-N 3.31Å; S70-R74 PolarHBondContact O-N 2.84Å; S70-R74 VanDerWaalsContact O-N 3.13Å
71Q97.3Very high97.4Very high102 Ų10257.9 Ų57.948%0.47729%0.291SS..Hα-helixtrans-67.9-39.7174.5-63.4-54.9-42.900112K67 A68 H69 D73 R74 E75K67-Q71 PolarHBondContact O-N 2.9Å; K67-Q71 VanDerWaalsContact O-N 3.12Å; A68-Q71 PolarHBondContact O-N 2.71Å; H69-Q71 VanDerWaalsContact C-N 3.32Å; H69-Q71 PolarHBondContact O-N 3.29Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.89Å; Q71-R74 WeakPolarHBondContact O-CB 3.25Å; Q71-R74 PolarHBondContact O-N 3.48Å; Q71-E75 PolarHBondContact O-N 2.64Å; Q71-E75 VanDerWaalsContact O-N 3.14Å
72T97.4Very high97.4Very high65 Ų6556.3 Ų56.340%0.39930%0.296SS..Hα-helixtrans-60.8-44.4176.2-56.30000111A68 H69 R74 E75 N76A68-T72 PolarHBondContact O-N 2.68Å; A68-T72 PolarHBondContact O-OG1 3.28Å; H69-T72 WeakPolarHBondContact O-CB 3.13Å; H69-T72 PolarHBondContact O-N 2.89Å; H69-T72 VanDerWaalsContact O-N 3.08Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.84Å; T72-E75 PolarHBondContact O-N 3Å; T72-N76 WeakPolarHBondContact O-CB 3.49Å; T72-N76 PolarHBondContact O-N 3.22Å; T72-N76 PolarHBondContact O-ND2 3.44Å
73D96.7Very high97.4Very high1 Ų157.2 Ų57.21%0.00530%0.298CS..Hα-helixtrans-67-34.2178.7-86.311000112.9S10 F21 H69 Q71 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.47Å; S10-D73 PolarHBondContact OG-OD2 2.81Å; F21-D73 HydrophobicContact CD2-CB 4.39Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.36Å; H69-D73 IonicContact CD2-OD1 3.42Å; H69-D73 IonicContact CD2-OD2 2.91Å; H69-D73 IonicContact NE2-OD1 2.65Å; H69-D73 PolarHBondContact NE2-OD1 3.33Å; H69-D73 IonicContact NE2-OD2 3.94Å; H69-D73 PolarHBondContact NE2-OD2 2.83Å; H69-D73 PolarHBondContact O-N 2.9Å; Q71-D73 VanDerWaalsContact C-N 3.34Å; Q71-D73 PolarHBondContact O-N 2.89Å; D73-N76 PolarHBondContact O-N 3.16Å; D73-L77 WeakPolarHBondContact O-CG 3.45Å; D73-L77 PolarHBondContact O-N 3.09Å
74R96.4Very high97.4Very high107 Ų10759.8 Ų59.840%0.40431%0.306SS..Hα-helixtrans-59.6-46171.7173.1-170.9167.9160.315.1111.4E18 P19 S70 Q71 T72 N76 L77 G78E18-R74 IonicContact OE1-CZ 3.53Å; E18-R74 IonicContact OE1-NH1 3.92Å; E18-R74 PolarHBondContact OE1-NH1 2.94Å; E18-R74 VanDerWaalsContact OE1-NH1 3.09Å; E18-R74 IonicContact OE1-NH2 2.78Å; E18-R74 PolarHBondContact OE1-NH2 3.35Å; E18-R74 WeakPolarHBondContact OE2-CD 3.19Å; E18-R74 IonicContact OE2-CZ 3.39Å; E18-R74 IonicContact OE2-NE 3.6Å; E18-R74 PolarHBondContact OE2-NE 2.97Å; E18-R74 IonicContact OE2-NH1 3.79Å; E18-R74 PolarHBondContact OE2-NH1 2.8Å; E18-R74 VanDerWaalsContact OE2-NH1 3.15Å; E18-R74 IonicContact OE2-NH2 3.44Å; E18-R74 PolarHBondContact OE2-NH2 2.69Å; P19-R74 HydrophobicContact CG-CB 4.44Å; P19-R74 HydrophobicContact CG-CG 4.22Å; S70-R74 PolarHBondContact O-N 2.84Å; S70-R74 VanDerWaalsContact O-N 3.13Å; Q71-R74 WeakPolarHBondContact O-CB 3.25Å; Q71-R74 PolarHBondContact O-N 3.48Å; T72-R74 VanDerWaalsContact C-N 3.33Å; T72-R74 PolarHBondContact O-N 2.84Å; R74-N76 VanDerWaalsContact C-N 3.35Å; R74-L77 PolarHBondContact O-N 3.4Å; R74-G78 PolarHBondContact O-N 2.95Å
75E97.2Very high97.3Very high136 Ų13659.8 Ų59.864%0.63632%0.318SS*.Hα-helixtrans-65.7-39.5175.9-67.8178.6-174.800111.8Q71 T72 L77 G78 T79Q71-E75 PolarHBondContact O-N 2.64Å; Q71-E75 VanDerWaalsContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 3Å; E75-L77 PolarHBondContact O-N 3.09Å; E75-G78 PolarHBondContact O-N 2.87Å; E75-T79 PolarHBondContact O-N 3.5Å; E75-T79 PolarHBondContact O-OG1 3.25Å; E75-T79 VanDerWaalsContact O-OG1 3.06Å
76N97.8Very high97.3Very high52 Ų5259.1 Ų59.128%0.27831%0.313SS..Hα-helixtrans-63.5-39.7177.2-70.2-25.8000111.9T72 D73 R74 G78 T79 L80 I94T72-N76 WeakPolarHBondContact O-CB 3.49Å; T72-N76 PolarHBondContact O-N 3.22Å; T72-N76 PolarHBondContact O-ND2 3.44Å; D73-N76 PolarHBondContact O-N 3.16Å; R74-N76 VanDerWaalsContact C-N 3.35Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.16Å; N76-T79 PolarHBondContact O-N 3.14Å; N76-T79 VanDerWaalsContact O-N 3.13Å; N76-L80 WeakPolarHBondContact O-CB 3.31Å; N76-L80 VanDerWaalsContact O-CG 3.3Å; N76-L80 WeakPolarHBondContact O-CG 3.49Å; N76-L80 PolarHBondContact O-N 3.3Å; N76-I94 HydrophobicContact CB-CD1 3.59Å
77L97.8Very high97.2Very high9 Ų962.1 Ų62.15%0.04733%0.334CS..Hα-helixtrans-58.2-42.8175.4-80.1163.4000111.5P19 D73 R74 E75 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.67Å; D73-L77 WeakPolarHBondContact O-CG 3.45Å; D73-L77 PolarHBondContact O-N 3.09Å; R74-L77 PolarHBondContact O-N 3.4Å; E75-L77 PolarHBondContact O-N 3.09Å; L77-R81 WeakPolarHBondContact O-CB 3.42Å; L77-R81 PolarHBondContact O-N 3.09Å; L77-R81 VanDerWaalsContact O-N 3.12Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.79Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L77-Y117 HydrophobicContact CD2-CE2 4.37Å
78G95.6Very high96.8Very high35 Ų3564.9 Ų64.936%0.36135%0.348SS..Hα-helixtrans-65.3-40.7174.600000112.8R74 E75 N76 G82R74-G78 PolarHBondContact O-N 2.95Å; E75-G78 PolarHBondContact O-N 2.87Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.16Å; G78-G82 PolarHBondContact O-N 3.38Å
79T97.4Very high96.6Very high55 Ų5566.2 Ų66.234%0.33736%0.359SS..Hα-helixtrans-65.3-48.6178.5-61.60000112E75 N76 G82 Y83E75-T79 PolarHBondContact O-N 3.5Å; E75-T79 PolarHBondContact O-OG1 3.25Å; E75-T79 VanDerWaalsContact O-OG1 3.06Å; N76-T79 PolarHBondContact O-N 3.14Å; N76-T79 VanDerWaalsContact O-N 3.13Å; T79-G82 WeakPolarHBondContact O-CA 3.14Å; T79-G82 PolarHBondContact O-N 3.38Å; T79-G82 VanDerWaalsContact O-N 3.11Å; T79-Y83 HydrophobicContact CG2-CD1 4.43Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.85Å; T79-Y83 HydrophobicContact CG2-CE2 3.73Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.46Å; T79-Y83 PolarHBondContact O-N 3.4Å
80L98Very high96.4Very high11 Ų1164.9 Ų64.96%0.05836%0.359CS..Hα-helixtrans-64.3-42.5-179.1-69.6175.2000111.3N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.31Å; N76-L80 VanDerWaalsContact O-CG 3.3Å; N76-L80 WeakPolarHBondContact O-CG 3.49Å; N76-L80 PolarHBondContact O-N 3.3Å; L80-G82 PolarHBondContact O-N 3.21Å; L80-Y83 HydrophobicContact CD2-CD2 4.18Å; L80-Y83 PolarHBondContact O-N 2.97Å; L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.4Å; L80-Y84 PolarHBondContact O-N 3.47Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; L80-Y117 HydrophobicContact CB-CD2 4.13Å; L80-Y117 HydrophobicContact CB-CE1 4.23Å; L80-Y117 HydrophobicContact CB-CE2 3.75Å; L80-Y117 HydrophobicContact CD1-CD2 3.42Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.42Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.92Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.43Å; L80-Y122 HydrophobicContact CD2-CD2 4.33Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.32Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.48Å
81R96.9Very high96.4Very high73 Ų7367.5 Ų67.528%0.27538%0.377SS..Hα-helixtrans-53.2-42172.3-173.2-174.567.2-17210.1111.7L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.42Å; L77-R81 PolarHBondContact O-N 3.09Å; L77-R81 VanDerWaalsContact O-N 3.12Å; R81-N85 PolarHBondContact O-N 3.14Å; R81-N85 VanDerWaalsContact O-N 3.11Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 3.12Å; R81-E88 IonicContact CZ-OE1 2.74Å; R81-E88 IonicContact NH1-OE1 2.67Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 2.93Å
82G97Very high96.5Very high45 Ų4563.5 Ų63.546%0.46436%0.359SS..Hα-helixtrans-64.5-44.6174.300000113.2G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.38Å; T79-G82 WeakPolarHBondContact O-CA 3.14Å; T79-G82 PolarHBondContact O-N 3.38Å; T79-G82 VanDerWaalsContact O-N 3.11Å; L80-G82 PolarHBondContact O-N 3.21Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.17Å; G82-N85 PolarHBondContact O-N 3.03Å
83Y97.9Very high96.5Very high54 Ų5462 Ų6221%0.21235%0.35CS..Hα-helixtrans-61.3-36.1178.6-67.4-10000113.2T79 L80 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.43Å; T79-Y83 HydrophobicContact CG2-CD2 4.33Å; T79-Y83 HydrophobicContact CG2-CE1 3.85Å; T79-Y83 HydrophobicContact CG2-CE2 3.73Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.46Å; T79-Y83 PolarHBondContact O-N 3.4Å; L80-Y83 HydrophobicContact CD2-CD2 4.18Å; L80-Y83 PolarHBondContact O-N 2.97Å; Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CE1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CG2 4.05Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.44Å; Y83-K145 WeakPolarHBondContact OH-CE 3.37Å; Y83-K145 PolarHBondContact OH-NZ 2.85Å
84Y97.9Very high96.6Very high66 Ų6662.2 Ų62.226%0.25935%0.351SS..THydrogen-bonded Turntrans-93.64.7179.5-68.6-72.5000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.46Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.4Å; L80-Y84 PolarHBondContact O-N 3.47Å; G82-Y84 VanDerWaalsContact C-N 3.27Å; G82-Y84 PolarHBondContact O-N 3.17Å; Y84-Q86 PolarHBondContact O-N 3.39Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.15Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.8Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.48Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å
85N96.9Very high96.7Very high153 Ų15361 Ų6182%0.81835%0.35SS*.THydrogen-bonded Turntrans5139.9-176.8-56.9-61000113.1R81 G82R81-N85 PolarHBondContact O-N 3.14Å; R81-N85 VanDerWaalsContact O-N 3.11Å; G82-N85 PolarHBondContact O-N 3.03Å
86Q97.1Very high96.8Very high59 Ų5954.9 Ų54.928%0.27632%0.321SS..  trans-87.1154.9-176.3-72.1168.6-33.700111.8R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 WeakPolarHBondContact CG-O 3.2Å; R81-Q86 PolarHBondContact O-N 3.12Å; Y84-Q86 PolarHBondContact O-N 3.39Å; Q86-H92 PolarHBondContact NE2-CE1 3.01Å; Q86-H92 PolarHBondContact OE1-CE1 3.48Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; Q86-Y117 PolarHBondContact OE1-OH 3.37Å; Q86-D118 PolarHBondContact NE2-OD2 3.31Å
87S95.1Very high96.8Very high76 Ų7653.3 Ų53.353%0.53131%0.312SS..  trans-74.9154.6-17988.80000112.5A89 G90S87-A89 PolarHBondContact O-N 3.25Å; S87-A89 PolarHBondContact OG-N 3.15Å; S87-G90 PolarHBondContact O-N 2.9Å
88E91Very high96.9Very high138 Ų13855.4 Ų55.465%0.64532%0.32SS*.THydrogen-bonded Turntrans-71.6-16.1176.7-54.1-157.1129.500113.8P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.44Å; P14-E88 VanDerWaalsContact CG-O 3.23Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; R81-E88 IonicContact CZ-OE1 2.74Å; R81-E88 IonicContact NH1-OE1 2.67Å; R81-E88 IonicContact NH2-OE1 3.66Å; R81-E88 PolarHBondContact NH2-OE1 2.93Å; E88-G90 VanDerWaalsContact C-N 3.33Å
89A92.2Very high97Very high86 Ų8653.8 Ų53.871%0.71130%0.303SS*.THydrogen-bonded Turntrans-80.9-15.1-179.900000112.9S87S87-A89 PolarHBondContact O-N 3.25Å; S87-A89 PolarHBondContact OG-N 3.15Å
90G93.7Very high97.1Very high23 Ų2351.1 Ų51.124%0.23729%0.287CS..SBendtrans-76.1135.2179.600000112.8P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å; S87-G90 PolarHBondContact O-N 2.9Å; E88-G90 VanDerWaalsContact C-N 3.33Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.25Å
91S97.3Very high97.1Very high71 Ų7152 Ų5250%0.49729%0.292SS..  trans-81.1134.2163.51790000108.8S12S12-S91 WeakPolarHBondContact O-CB 3.42Å; S12-S91 PolarHBondContact O-OG 2.8Å
92H98.3Very high97.2Very high18 Ų1848.6 Ų48.68%0.08328%0.279CS..  trans-133.1152.7-175.3-65.7-70.6000110.2S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.94Å; S12-H92 PolarHBondContact OG-N 3.25Å; S12-H92 PolarHBondContact OG-O 2.9Å; L77-H92 HydrophobicContact CD2-CB 4.1Å; Q86-H92 PolarHBondContact NE2-CE1 3.01Å; Q86-H92 PolarHBondContact OE1-CE1 3.48Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.25Å; G90-H92 PolarHBondContact O-CD2 2.84Å; G90-H92 VanDerWaalsContact O-CD2 3.25Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.49Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.31Å; H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.71Å; H92-D118 IonicContact CG-OD1 3.4Å; H92-D118 IonicContact CG-OD2 3.63Å; H92-D118 IonicContact ND1-OD1 3.44Å; H92-D118 PolarHBondContact ND1-OD1 3.27Å; H92-D118 IonicContact ND1-OD2 3.55Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å
93T98.7Very high97.2Very high34 Ų3446.9 Ų46.921%0.20926%0.261CS..EExtended strand (participates in β ladder)trans-126131.3-175.7-54.90000111.3T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.84Å; S10-T93 CarbonylContact O-C 3.52Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.37Å; V11-T93 HydrophobicContact CG2-CG2 4.19Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.15Å; T93-D118 PolarHBondContact N-OD1 3.3Å; T93-D118 PolarHBondContact O-N 3.2Å
94I98.8Very high97Very high5 Ų550.1 Ų50.13%0.02629%0.291CS..EExtended strand (participates in β ladder)trans-105.7133.2162.4-64.6173.4000108T9 S10 N76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.46Å; S10-I94 PolarHBondContact N-O 3.41Å; S10-I94 PolarHBondContact O-N 3.12Å; N76-I94 HydrophobicContact CB-CD1 3.59Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.79Å; L77-I94 HydrophobicContact CG-CD1 3.74Å; L77-I94 HydrophobicContact CG-CG1 4.1Å; L80-I94 HydrophobicContact CD1-CD1 3.55Å; L80-I94 HydrophobicContact CD1-CG1 3.65Å; I94-I96 HydrophobicContact CG2-CD1 4.2Å; I94-I96 HydrophobicContact CG2-CG1 3.97Å; I94-A116 WeakPolarHBondContact CA-O 3.49Å; I94-Y117 HydrophobicContact CG1-CD2 3.95Å; I94-Y117 HydrophobicContact CG1-CE2 4.4Å
95Q98.8Very high96.8Very high83 Ų8351 Ų5139%0.38830%0.301SS..EExtended strand (participates in β ladder)trans-123137.8170.7-63.7172.7-94.800109.4S8 T9 T93 H115 A116S8-Q95 CarbonylContact O-C 3.54Å; S8-Q95 VanDerWaalsContact O-CA 3.32Å; S8-Q95 WeakPolarHBondContact O-CA 3.29Å; T9-Q95 HydrophobicContact CG2-CG 4.15Å; T93-Q95 HydrophobicContact CG2-CG 3.91Å; Q95-H115 CarbonylContact O-C 3.57Å; Q95-H115 VanDerWaalsContact O-CA 3.32Å; Q95-H115 WeakPolarHBondContact O-CA 3.47Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 2.86Å
96I98.6Very high96.7Very high6 Ų644.4 Ų44.43%0.03127%0.269CS..EExtended strand (participates in β ladder)trans-130.5135.6178.5-53.9171.5000108.3F7 S8 I94 Y98 Q114 H115F7-I96 CarbonylContact C-O 3.52Å; F7-I96 WeakPolarHBondContact CA-O 3.42Å; S8-I96 PolarHBondContact N-O 3.16Å; S8-I96 PolarHBondContact O-N 3.03Å; S8-I96 WeakPolarHBondContact OG-CB 3.43Å; I94-I96 HydrophobicContact CG2-CD1 4.2Å; I94-I96 HydrophobicContact CG2-CG1 3.97Å; I96-Y98 HydrophobicContact CG2-CD1 4.19Å; I96-Q114 WeakPolarHBondContact CA-O 3.33Å; I96-H115 WeakPolarHBondContact CD1-CE1 3.03Å
97M98.7Very high96.7Very high20 Ų2049.5 Ų49.510%0.09929%0.286CS..EExtended strand (participates in β ladder)trans-126.3130.3167.4-176.7-79.3-73.400109Y6 F7 Y112 E113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.47Å; F7-M97 HydrophobicContact CD1-CB 3.93Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.09Å; F7-M97 HydrophobicContact CE1-CG 3.37Å; F7-M97 HydrophobicContact CZ-CG 4.03Å; M97-Y112 HydrophobicContact CE-CD1 4.07Å; M97-Y112 HydrophobicContact CE-CG 4.13Å; M97-Y112 HydrophobicContact SD-CG 4.4Å; M97-E113 WeakPolarHBondContact O-CA 3.29Å; M97-Q114 HydrophobicContact CB-CG 4.09Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.86Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 2.93Å
98Y98.7Very high96.8Very high53 Ų5348.7 Ų48.721%0.20827%0.273CS..EExtended strand (participates in β ladder)trans-145.2159.2172.769.8-90000111.4R5 Y6 I96 Y112 E113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.06Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.47Å; Y6-Y98 HydrophobicContact CD2-CD2 4.44Å; Y6-Y98 AromaticContact CD2-CE2 3.7Å; Y6-Y98 HydrophobicContact CD2-CE2 3.7Å; Y6-Y98 AromaticContact CD2-CZ 3.94Å; Y6-Y98 HydrophobicContact CG-CE1 4.42Å; Y6-Y98 HydrophobicContact CG-CE2 4.06Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.82Å; Y6-Y98 PolarHBondContact O-N 3.32Å; Y6-Y98 VanDerWaalsContact O-N 3.1Å; I96-Y98 HydrophobicContact CG2-CD1 4.19Å; Y98-Y112 WeakPolarHBondContact CA-O 3.33Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.18Å; Y98-E113 WeakPolarHBondContact CB-OE2 3.32Å; Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 3.9Å
99G98.7Very high97.2Very high0 Ų047.3 Ų47.30%027%0.269CS..EExtended strand (participates in β ladder)trans154.4-172-179.800000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.52Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 PolarHBondContact O-N 3.42Å; G99-L159 WeakPolarHBondContact O-CD2 2.98Å
100C98.8Very high97.4Very high0 Ų047.6 Ų47.60%025%0.252CS..EExtended strand (participates in β ladder)trans-136149.9-172.555.30000111.5S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.37Å; M4-C100 PolarHBondContact N-O 3.18Å; M4-C100 PolarHBondContact O-N 3.17Å; C100-F108 HydrophobicContact CB-CD2 4.37Å; C100-F108 HydrophobicContact CB-CE2 4.13Å; C100-R110 CarbonylContact C-O 3.55Å; C100-R110 WeakPolarHBondContact CA-O 3.17Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.33Å; C100-C163 PolarHBondContact N-SG 2.92Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.91Å; C100-V164 HydrophobicContact CB-CG2 4.38Å
101D98.7Very high97.7Very high30 Ų3046.7 Ų46.716%0.1624%0.242CC..EExtended strand (participates in β ladder)trans-112.3141.1171.9-63.8-5.4000109.5H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.34Å; R5-D101 IonicContact CZ-OD1 2.81Å; R5-D101 IonicContact NE-OD1 3.74Å; R5-D101 PolarHBondContact NE-OD1 2.04Å; R5-D101 IonicContact NH2-OD1 3.32Å; R5-D101 PolarHBondContact NH2-OD1 3.3Å; R5-D101 IonicContact NH2-OD2 3.91Å; R5-D101 PolarHBondContact NH2-OD2 2.93Å; R5-D101 VanDerWaalsContact NH2-OD2 3.16Å; D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 3.42Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.35Å; D101-R110 PolarHBondContact O-N 3.14Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 2.76Å; D101-Y112 VanDerWaalsContact OD2-OH 3.05Å
102V98.5Very high97.7Very high1 Ų145.2 Ų45.21%0.00623%0.226CC..EExtended strand (participates in β ladder)trans-125.8146.7177-610000112S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.31Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å; H2-V102 HydrophobicContact CB-CG2 4.04Å; H2-V102 PolarHBondContact N-O 2.92Å; H2-V102 PolarHBondContact O-N 3.32Å; V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.2Å; V102-R107 WeakPolarHBondContact CB-O 3.34Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.95Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.97Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å
103G97.1Very high97.7Very high9 Ų944.8 Ų44.89%0.09322%0.224CC..  trans-68.6174.7173.900000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 3.15Å; G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.1Å; G103-R107 PolarHBondContact N-O 3.45Å
104S93.2Very high97.7Very high121 Ų12147 Ų4785%0.84623%0.232SC*.THydrogen-bonded Turntrans-62.3-24.2173490000113.1G106S104-G106 PolarHBondContact O-N 3.34Å
105D93.9Very high97.7Very high85 Ų8547.5 Ų47.546%0.45524%0.235SC..THydrogen-bonded Turntrans-83.64.8171.661.98.6000113.3G103 R107G103-D105 PolarHBondContact O-N 3.15Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.23Å; D105-R107 PolarHBondContact OD1-N 3.43Å; D105-R107 IonicContact OD1-NE 3.83Å; D105-R107 IonicContact OD2-CZ 2.7Å; D105-R107 IonicContact OD2-NE 3.11Å; D105-R107 PolarHBondContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH2 3.54Å; D105-R107 PolarHBondContact OD2-NH2 2.79Å
106G94.3Very high97.7Very high14 Ų1444.3 Ų44.314%0.14422%0.222CC..  trans72.33.9-178.500000114.5G103 S104 R168G103-G106 WeakPolarHBondContact O-CA 3.35Å; G103-G106 PolarHBondContact O-N 3.1Å; S104-G106 PolarHBondContact O-N 3.34Å; G106-R168 PolarHBondContact O-NE 3.04Å; G106-R168 PolarHBondContact O-NH2 3.24Å
107R97.3Very high97.7Very high167 Ų16744.6 Ų44.663%0.6322%0.223SC*.  trans-76146.8178.8-69.5-170.9-75.1170.4-4.6111.3V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.52Å; V102-R107 WeakPolarHBondContact CA-O 3.2Å; V102-R107 WeakPolarHBondContact CB-O 3.34Å; G103-R107 PolarHBondContact N-O 3.45Å; D105-R107 PolarHBondContact O-N 2.87Å; D105-R107 WeakPolarHBondContact OD1-CB 3.23Å; D105-R107 PolarHBondContact OD1-N 3.43Å; D105-R107 IonicContact OD1-NE 3.83Å; D105-R107 IonicContact OD2-CZ 2.7Å; D105-R107 IonicContact OD2-NE 3.11Å; D105-R107 PolarHBondContact OD2-NE 2.84Å; D105-R107 IonicContact OD2-NH2 3.54Å; D105-R107 PolarHBondContact OD2-NH2 2.79Å; R107-L109 PolarHBondContact O-N 3.03Å
108F98.4Very high97.7Very high59 Ų5946.7 Ų46.726%0.25923%0.234SC..EExtended strand (participates in β ladder)trans-55.1129.6175.5-179.3-99.1000110.8C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.37Å; C100-F108 HydrophobicContact CB-CE2 4.13Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 VanDerWaalsContact CE2-O 3.29Å; F108-R110 WeakPolarHBondContact CE2-O 3.39Å; F108-L129 HydrophobicContact CE1-CD1 3.91Å; F108-L129 HydrophobicContact CZ-CD1 3.63Å; F108-L159 HydrophobicContact CE2-CB 4.4Å; F108-L159 WeakPolarHBondContact CE2-O 3.33Å; F108-E160 HydrophobicContact CD1-CG 4.24Å; F108-E160 HydrophobicContact CE1-CG 4.11Å; F108-E160 HydrophobicContact CE2-CG 4.45Å; F108-E160 HydrophobicContact CG-CG 4.46Å; F108-E160 HydrophobicContact CZ-CG 4.22Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.69Å; F108-V164 HydrophobicContact CG-CG2 4.38Å
109L97.9Very high97.7Very high109 Ų10946.9 Ų46.957%0.57125%0.253SS*.EExtended strand (participates in β ladder)trans-108.8-48.6173.7-66.5-179.5000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.45Å; D101-L109 PolarHBondContact O-N 3.42Å; R107-L109 PolarHBondContact O-N 3.03Å
110R97.9Very high97.7Very high91 Ų9154.6 Ų54.634%0.34329%0.286SS..EExtended strand (participates in β ladder)trans-156.4150-172.2-173.4164.4170.3148.47.8111.2C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.55Å; C100-R110 WeakPolarHBondContact CA-O 3.17Å; D101-R110 HydrophobicContact CB-CB 4.44Å; D101-R110 PolarHBondContact N-O 3.35Å; D101-R110 PolarHBondContact O-N 3.14Å; F108-R110 VanDerWaalsContact CE2-C 3.45Å; F108-R110 VanDerWaalsContact CE2-O 3.29Å; F108-R110 WeakPolarHBondContact CE2-O 3.39Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 WeakPolarHBondContact CD-OH 3.14Å; R110-Y112 HydrophobicContact CG-CE1 4.28Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å; R110-Y112 VanDerWaalsContact NE-CE1 3.32Å; R110-Y112 PolarHBondContact NE-OH 2.94Å; R110-E127 VanDerWaalsContact CZ-CG 3.49Å; R110-E127 IonicContact CZ-OE1 3.31Å; R110-E127 IonicContact NH1-OE1 2.71Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 3.71Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.7Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å
111G98.4Very high97.7Very high4 Ų460.9 Ų60.94%0.04132%0.32CS..EExtended strand (participates in β ladder)trans-125.3155.5175.500000110.6G99G99-G111 CarbonylContact O-C 3.58Å; G99-G111 WeakPolarHBondContact O-CA 3.43Å
112Y98.6Very high97.7Very high40 Ų4059.9 Ų59.916%0.15731%0.314CS..EExtended strand (participates in β ladder)trans-136.2139.6-176.3-56.9-93.9000109.8M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.07Å; M97-Y112 HydrophobicContact CE-CG 4.13Å; M97-Y112 HydrophobicContact SD-CG 4.4Å; Y98-Y112 WeakPolarHBondContact CA-O 3.33Å; Y98-Y112 VanDerWaalsContact CB-O 3.25Å; Y98-Y112 WeakPolarHBondContact CB-O 3.18Å; G99-Y112 PolarHBondContact N-O 2.85Å; G99-Y112 PolarHBondContact O-N 3.42Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.37Å; D101-Y112 PolarHBondContact OD2-OH 2.76Å; D101-Y112 VanDerWaalsContact OD2-OH 3.05Å; R110-Y112 HydrophobicContact CB-CE2 4.2Å; R110-Y112 WeakPolarHBondContact CD-OH 3.14Å; R110-Y112 HydrophobicContact CG-CE1 4.28Å; R110-Y112 HydrophobicContact CG-CE2 3.79Å; R110-Y112 VanDerWaalsContact NE-CE1 3.32Å; R110-Y112 PolarHBondContact NE-OH 2.94Å
113E98.5Very high97.7Very high10 Ų1060 Ų605%0.04732%0.315CS..EExtended strand (participates in β ladder)trans-151.2109.8162.6170.186.9174.500105.4M97 Y98 H115 A124 L125 W132 R151 L155M97-E113 WeakPolarHBondContact O-CA 3.29Å; Y98-E113 WeakPolarHBondContact CB-OE2 3.32Å; E113-H115 IonicContact OE1-CD2 3.35Å; E113-H115 IonicContact OE1-CE1 3.91Å; E113-H115 IonicContact OE1-NE2 3.48Å; E113-H115 PolarHBondContact OE1-NE2 2.96Å; E113-A124 WeakPolarHBondContact O-CA 3.36Å; E113-L125 HydrophobicContact CB-CB 3.93Å; E113-L125 HydrophobicContact CB-CD2 4.27Å; E113-L125 PolarHBondContact O-N 3.13Å; E113-W132 HydrophobicContact CG-CH2 4.21Å; E113-W132 HydrophobicContact CG-CZ3 4.22Å; E113-R151 IonicContact OE1-NH2 3.87Å; E113-R151 PolarHBondContact OE1-NH2 3.01Å; E113-L155 HydrophobicContact CB-CD1 4.17Å; E113-L155 HydrophobicContact CG-CD1 3.74Å; E113-L155 HydrophobicContact CG-CD2 4.3Å
114Q98.5Very high97.8Very high80 Ų8061 Ų6137%0.37432%0.322SS..EExtended strand (participates in β ladder)trans-141.9140.6-178.961.7-172.25300111.2I96 M97 A124I96-Q114 WeakPolarHBondContact CA-O 3.33Å; M97-Q114 HydrophobicContact CB-CG 4.09Å; M97-Q114 VanDerWaalsContact CE-CD 3.41Å; M97-Q114 HydrophobicContact CE-CG 3.86Å; M97-Q114 PolarHBondContact N-O 2.9Å; M97-Q114 PolarHBondContact O-N 2.93Å; Q114-A124 HydrophobicContact CB-CB 3.93Å
115H98.8Very high98Very high16 Ų1656 Ų567%0.07429%0.285CS..EExtended strand (participates in β ladder)trans-122.2140.1-174.5-65.9-127.9000108.4Q95 I96 E113 Y122 I123 W146Q95-H115 CarbonylContact O-C 3.57Å; Q95-H115 VanDerWaalsContact O-CA 3.32Å; Q95-H115 WeakPolarHBondContact O-CA 3.47Å; I96-H115 WeakPolarHBondContact CD1-CE1 3.03Å; E113-H115 IonicContact OE1-CD2 3.35Å; E113-H115 IonicContact OE1-CE1 3.91Å; E113-H115 IonicContact OE1-NE2 3.48Å; E113-H115 PolarHBondContact OE1-NE2 2.96Å; H115-Y122 HydrophobicContact CB-CD1 4.35Å; H115-Y122 WeakPolarHBondContact O-CA 3.43Å; H115-Y122 WeakPolarHBondContact O-CB 3.5Å; H115-Y122 PolarHBondContact O-N 2.87Å; H115-I123 HydrophobicContact CB-CG2 4.03Å; H115-I123 PolarHBondContact N-O 3.31Å; H115-I123 PolarHBondContact O-N 2.87Å; H115-W146 AromaticContact CD2-CH2 3.96Å; H115-W146 AromaticContact CE1-CH2 3.7Å; H115-W146 AromaticContact NE2-CH2 3.64Å
116A98.9Very high98.3Very high16 Ų1654 Ų5413%0.13228%0.275CS..EExtended strand (participates in β ladder)trans-126.1147.1172.800000110.3I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.49Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.45Å; Q95-A116 PolarHBondContact O-N 2.86Å; A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.31Å
117Y98.8Very high98.4Very high12 Ų1259.7 Ų59.75%0.04730%0.298CS..EExtended strand (participates in β ladder)trans-125.5127.1176.4-174.6-117.4000110L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.37Å; L80-Y117 HydrophobicContact CB-CD2 4.13Å; L80-Y117 HydrophobicContact CB-CE1 4.23Å; L80-Y117 HydrophobicContact CB-CE2 3.75Å; L80-Y117 HydrophobicContact CD1-CD2 3.42Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.42Å; L80-Y117 HydrophobicContact CD1-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CG 3.92Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.43Å; Y84-Y117 AromaticContact CD2-CD1 3.71Å; Y84-Y117 HydrophobicContact CD2-CD1 3.71Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.42Å; Y84-Y117 HydrophobicContact CG-CE1 4.34Å; Q86-Y117 PolarHBondContact OE1-OH 3.37Å; H92-Y117 HydrophobicContact CB-CE2 3.87Å; H92-Y117 WeakPolarHBondContact CB-OH 3.49Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.31Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.3Å; T93-Y117 WeakPolarHBondContact O-CD2 3.15Å; I94-Y117 HydrophobicContact CG1-CD2 3.95Å; I94-Y117 HydrophobicContact CG1-CE2 4.4Å; Y117-G119 PolarHBondContact O-N 2.96Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 2.74Å
118D98.4Very high98.5Very high63 Ų6355.4 Ų55.434%0.33729%0.287SS..THydrogen-bonded Turntrans49.640.3-175.6-65.5-22000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 3.31Å; H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.44Å; H92-D118 IonicContact CE1-OD2 2.71Å; H92-D118 IonicContact CG-OD1 3.4Å; H92-D118 IonicContact CG-OD2 3.63Å; H92-D118 IonicContact ND1-OD1 3.44Å; H92-D118 PolarHBondContact ND1-OD1 3.27Å; H92-D118 IonicContact ND1-OD2 3.55Å; H92-D118 PolarHBondContact ND1-OD2 3.5Å; T93-D118 PolarHBondContact N-OD1 3.3Å; T93-D118 PolarHBondContact O-N 3.2Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.78Å
119G97.8Very high98.5Very high57 Ų5752.9 Ų52.959%0.58828%0.276SS*.THydrogen-bonded Turntrans77.88.2177.700000115.3Y117Y117-G119 PolarHBondContact O-N 2.96Å
120K98.6Very high98.4Very high163 Ų16355.6 Ų55.671%0.70928%0.279SS*.EExtended strand (participates in β ladder)trans-115.1145.3176.5-62.9-179.7-177.9178.10110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.57Å; A116-K120 WeakPolarHBondContact CA-O 3.47Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.31Å; Y117-K120 PolarHBondContact N-O 2.9Å; Y117-K120 PolarHBondContact O-N 2.74Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.78Å; K120-Y122 PolarHBondContact O-N 2.78Å
121D98.8Very high98.5Very high131 Ų13153.1 Ų53.170%0.70128%0.276SS*.EExtended strand (participates in β ladder)trans-52.2135.1173.2-67.5-21.8000110.6A135D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å
122Y98.8Very high98.5Very high10 Ų1053.5 Ų53.54%0.03928%0.276CS..EExtended strand (participates in β ladder)trans-114.5-63.8179.8179-110.8000110.4L80 Y84 H115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.33Å; L80-Y122 HydrophobicContact CD2-CE1 3.81Å; L80-Y122 HydrophobicContact CD2-CE2 3.58Å; L80-Y122 VanDerWaalsContact CD2-OH 3.32Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.48Å; Y84-Y122 HydrophobicContact CE2-CD2 4.43Å; Y84-Y122 HydrophobicContact CE2-CE2 4.15Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.36Å; H115-Y122 HydrophobicContact CB-CD1 4.35Å; H115-Y122 WeakPolarHBondContact O-CA 3.43Å; H115-Y122 WeakPolarHBondContact O-CB 3.5Å; H115-Y122 PolarHBondContact O-N 2.87Å; K120-Y122 PolarHBondContact O-N 2.78Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.06Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 2.97Å; Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; Y122-T142 HydrophobicContact CE1-CG2 4.19Å; Y122-T142 WeakPolarHBondContact OH-CB 3.25Å; Y122-T142 PolarHBondContact OH-OG1 2.83Å
123I98.8Very high98.5Very high4 Ų455.3 Ų55.32%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-149.1140.9177.6-163.7172.2000110.5H115 W132 T133 T142 Q143 W146H115-I123 HydrophobicContact CB-CG2 4.03Å; H115-I123 PolarHBondContact N-O 3.31Å; H115-I123 PolarHBondContact O-N 2.87Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.27Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; I123-Q143 HydrophobicContact CD1-CB 3.86Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.26Å; I123-W146 HydrophobicContact CG2-CE3 4.46Å; I123-W146 HydrophobicContact CG2-CH2 3.88Å; I123-W146 HydrophobicContact CG2-CZ3 3.67Å
124A98.8Very high98.5Very high30 Ų3055.9 Ų55.925%0.24830%0.298CS..EExtended strand (participates in β ladder)trans-134.1140.2178.700000111.7E113 Q114 W132 T133E113-A124 WeakPolarHBondContact O-CA 3.36Å; Q114-A124 HydrophobicContact CB-CB 3.93Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; A124-T133 PolarHBondContact N-O 3.44Å; A124-T133 PolarHBondContact O-N 3.2Å
125L98.8Very high98.5Very high14 Ų1454.9 Ų54.97%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-72.2127.2168.4-175.167.6000108.4E113 L129 W132 A152 L155 L159E113-L125 HydrophobicContact CB-CB 3.93Å; E113-L125 HydrophobicContact CB-CD2 4.27Å; E113-L125 PolarHBondContact O-N 3.13Å; L125-L129 HydrophobicContact CD2-CB 4.39Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.36Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-A152 HydrophobicContact CD1-CB 3.9Å; L125-L155 HydrophobicContact CD2-CB 4.24Å; L125-L155 HydrophobicContact CD2-CD1 4.46Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å
126N98.7Very high98.5Very high44 Ų4456.8 Ų56.824%0.23531%0.314CS..  trans-70.9162.7179.3-67.5-28.8000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.47Å; N126-L129 PolarHBondContact O-N 2.93Å; N126-S131 WeakPolarHBondContact CB-O 3.37Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 3.21Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; N126-T133 PolarHBondContact ND2-OG1 3.36Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.99Å
127E97.8Very high98.4Very high134 Ų13462.1 Ų62.163%0.62634%0.338SS*.THydrogen-bonded Turntrans-58.5-21.8-179.4-65.4-178.1-163.500113.8R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.49Å; R110-E127 IonicContact CZ-OE1 3.31Å; R110-E127 IonicContact NH1-OE1 2.71Å; R110-E127 PolarHBondContact NH1-OE1 2.82Å; R110-E127 IonicContact NH1-OE2 3.71Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.7Å; R110-E127 PolarHBondContact NH2-OE1 3.44Å; E127-L129 PolarHBondContact O-N 2.98Å
128D97.9Very high98.4Very high77 Ų7761.9 Ų61.941%0.41234%0.338SS..THydrogen-bonded Turntrans-71.6-9174.969.95.6000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.47Å; D128-R130 WeakPolarHBondContact O-CG 3.39Å; D128-R130 PolarHBondContact O-N 2.9Å; D128-R130 PolarHBondContact OD1-N 3.47Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 3.44Å; D128-S131 PolarHBondContact OD1-OG 2.86Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.42Å; D128-S131 PolarHBondContact OD2-OG 3.3Å
129L98.3Very high98.4Very high6 Ų658.9 Ų58.93%0.03132%0.322CS..SBendtrans54.128-175.4-50.7177.7000113.9F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 3.91Å; F108-L129 HydrophobicContact CZ-CD1 3.63Å; L125-L129 HydrophobicContact CD2-CB 4.39Å; L125-L129 HydrophobicContact CD2-CD2 3.77Å; L125-L129 HydrophobicContact CG-CD2 4.36Å; N126-L129 PolarHBondContact O-N 2.93Å; E127-L129 PolarHBondContact O-N 2.98Å; L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.04Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.03Å
130R97.8Very high98.4Very high165 Ų16559 Ų5962%0.62331%0.308SS*.SBendtrans-134.3-33.4-173.8-70.8168.5-174.7-96.110.8112.4D128 A152D128-R130 WeakPolarHBondContact O-CG 3.39Å; D128-R130 PolarHBondContact O-N 2.9Å; D128-R130 PolarHBondContact OD1-N 3.47Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å
131S98.2Very high98.4Very high40 Ų4054.3 Ų54.328%0.2829%0.289SS..  trans-115.5163.8-176.964.60000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.37Å; N126-S131 WeakPolarHBondContact CB-OG 3.44Å; N126-S131 PolarHBondContact N-O 3.21Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 3.44Å; D128-S131 PolarHBondContact OD1-OG 2.86Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.42Å; D128-S131 PolarHBondContact OD2-OG 3.3Å
132W98.8Very high98.4Very high11 Ų1148.8 Ų48.84%0.04226%0.261CS..EExtended strand (participates in β ladder)trans-120.2145.2-176.7-60.893.4000110.7E113 I123 A124 L125 Q143 W146 R151 A152 L155E113-W132 HydrophobicContact CG-CH2 4.21Å; E113-W132 HydrophobicContact CG-CZ3 4.22Å; I123-W132 HydrophobicContact CD1-CB 4.22Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.18Å; I123-W132 HydrophobicContact CD1-CG 4.42Å; I123-W132 HydrophobicContact CG1-CB 4.31Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.45Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.12Å; L125-W132 HydrophobicContact CB-CZ3 3.66Å; L125-W132 HydrophobicContact CD1-CD2 4.2Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 4.03Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; W132-W146 AromaticContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.77Å; W132-W146 HydrophobicContact CE3-CE3 3.77Å; W132-W146 AromaticContact CE3-CZ3 3.85Å; W132-W146 HydrophobicContact CE3-CZ3 3.85Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.35Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.04Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; W132-R151 HydrophobicContact CZ2-CB 4.28Å; W132-R151 HydrophobicContact CZ2-CG 4.31Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å
133T98.8Very high98.4Very high78 Ų7850.3 Ų50.348%0.47927%0.268SS..EExtended strand (participates in β ladder)trans-106.8117164.5-66.10000108.7I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.27Å; A124-T133 PolarHBondContact N-O 3.44Å; A124-T133 PolarHBondContact O-N 3.2Å; N126-T133 PolarHBondContact ND2-OG1 3.36Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.99Å
134A98.7Very high98.4Very high23 Ų2357.2 Ų57.219%0.1929%0.294CS..EExtended strand (participates in β ladder)trans-97.4131.5175.300000110.2A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.71Å; A134-Q140 HydrophobicContact CB-CG 3.96Å; A134-Q143 HydrophobicContact CB-CB 4.44Å
135A98.5Very high98.4Very high58 Ų5861.2 Ų61.248%0.47931%0.306SS..SBendtrans-73.8-30.2-175.600000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.4Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.06Å
136D98.3Very high98.4Very high56 Ų5662.1 Ų62.130%0.29931%0.308SS..SBendtrans-152.4-176.4-178.366.128.8000113.1Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.49Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.8Å; Y84-D136 PolarHBondContact OH-OD2 2.86Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.49Å; D136-A138 PolarHBondContact OD1-N 2.62Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 2.99Å; D136-Q140 WeakPolarHBondContact O-CG 3.46Å; D136-Q140 PolarHBondContact O-N 3.02Å
137M98.1Very high98.4Very high128 Ų12864.5 Ų64.563%0.63132%0.318SS*.Hα-helixtrans-63.5-29180-66.2-58.3-59.100113.5Q140M137-Q140 PolarHBondContact SD-OE1 2.9Å; M137-Q140 VanDerWaalsContact SD-OE1 3.38Å
138A98Very high98.4Very high8 Ų862.4 Ų62.47%0.06632%0.324CS..Hα-helixtrans-73.4-41.7176.300000110.5Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.24Å; Y84-A138 HydrophobicContact CD2-CB 4.48Å; Y84-A138 HydrophobicContact CE1-CB 3.67Å; Y84-A138 HydrophobicContact CE2-CB 3.94Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 2.97Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.87Å; D136-A138 WeakPolarHBondContact OD1-CA 3.45Å; D136-A138 WeakPolarHBondContact OD1-CB 3.49Å; D136-A138 PolarHBondContact OD1-N 2.62Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.24Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.01Å; A138-I141 VanDerWaalsContact O-N 3.14Å
139A98.5Very high98.4Very high0 Ų061.7 Ų61.70%033%0.328CS..Hα-helixtrans-62.4-34.217300000113Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.81Å; Y122-A139 HydrophobicContact CE1-CB 4.49Å; Y122-A139 VanDerWaalsContact CE2-CA 3.47Å; Y122-A139 HydrophobicContact CE2-CB 3.64Å; Y122-A139 HydrophobicContact CG-CB 4.3Å; Y122-A139 WeakPolarHBondContact O-CB 3.36Å; A134-A139 HydrophobicContact CB-CB 3.71Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 2.99Å; A139-I141 PolarHBondContact O-N 3.32Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3.45Å; A139-Q143 PolarHBondContact O-N 2.87Å
140Q98.7Very high98.4Very high60 Ų6069.1 Ų69.128%0.2836%0.356SS..Hα-helixtrans-61-28.5174-73.3176.418.100113.1A134 D136 M137 A138 R144A134-Q140 HydrophobicContact CB-CG 3.96Å; D136-Q140 WeakPolarHBondContact O-CG 3.46Å; D136-Q140 PolarHBondContact O-N 3.02Å; M137-Q140 PolarHBondContact SD-OE1 2.9Å; M137-Q140 VanDerWaalsContact SD-OE1 3.38Å; A138-Q140 VanDerWaalsContact C-N 3.29Å; A138-Q140 PolarHBondContact O-N 3.24Å; Q140-R144 WeakPolarHBondContact O-CG 3.43Å; Q140-R144 PolarHBondContact O-N 2.93Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.4Very high98.4Very high63 Ų6364.6 Ų64.632%0.32334%0.339SS..Hα-helixtrans-65.4-44.8174.5-56.7170.6000109.6Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.13Å; Y83-I141 HydrophobicContact CE1-CD1 4.26Å; Y83-I141 HydrophobicContact CE1-CG2 4.05Å; Y83-I141 HydrophobicContact CE2-CB 4.09Å; Y83-I141 HydrophobicContact CE2-CG2 4.03Å; Y83-I141 HydrophobicContact CG-CD1 4.25Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.44Å; A138-I141 WeakPolarHBondContact O-CB 3.36Å; A138-I141 PolarHBondContact O-N 3.01Å; A138-I141 VanDerWaalsContact O-N 3.14Å; A139-I141 PolarHBondContact O-N 3.32Å; I141-K145 PolarHBondContact O-N 3.4Å
142T98.5Very high98.4Very high16 Ų1663 Ų6310%0.09833%0.328CS..Hα-helixtrans-65.3-43.4175.7-66.60000111.6Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.19Å; Y122-T142 WeakPolarHBondContact OH-CB 3.25Å; Y122-T142 PolarHBondContact OH-OG1 2.83Å; I123-T142 HydrophobicContact CD1-CG2 4.24Å; A139-T142 WeakPolarHBondContact O-CB 3.37Å; A139-T142 PolarHBondContact O-N 3.45Å; T142-R144 PolarHBondContact O-N 2.8Å; T142-K145 WeakPolarHBondContact O-CB 3.1Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.79Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 PolarHBondContact O-N 3.1Å
143Q98.7Very high98.3Very high42 Ų4268.1 Ų68.120%0.19635%0.352CS..Hα-helixtrans-52.3-52.4175.4177.3175.37.800111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.86Å; W132-Q143 HydrophobicContact CB-CG 4.07Å; W132-Q143 PolarHBondContact O-NE2 3.1Å; A134-Q143 HydrophobicContact CB-CB 4.44Å; A139-Q143 PolarHBondContact O-N 2.87Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.04Å; Q143-W146 PolarHBondContact O-N 2.9Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.28Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 3.3Å; Q143-E147 WeakPolarHBondContact O-CB 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.3Å
144R98.6Very high98.3Very high148 Ų14870.8 Ų70.856%0.55836%0.359SS*.Hα-helixtrans-59-39.6179.6-69.1171.1-164.7154.58.6112.4Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.43Å; Q140-R144 PolarHBondContact O-N 2.93Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 2.8Å; R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 3.38Å
145K98.3Very high98.2Very high115 Ų11570.9 Ų70.950%0.536%0.356SS..Hα-helixtrans-64.2-45175.7-72.1176.8171.2-174.40111.4Y83 I141 T142 Q143 A148 A149Y83-K145 WeakPolarHBondContact OH-CE 3.37Å; Y83-K145 PolarHBondContact OH-NZ 2.85Å; I141-K145 PolarHBondContact O-N 3.4Å; T142-K145 WeakPolarHBondContact O-CB 3.1Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 3.04Å; K145-A148 PolarHBondContact O-N 2.86Å; K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 2.87Å
146W98.4Very high98.2Very high32 Ų3271.5 Ų71.512%0.12135%0.347CS..Hα-helixtrans-70.8-35-178.1-73.68.6000112.6H115 I123 W132 T142 Q143 A149 R150 R151H115-W146 AromaticContact CD2-CH2 3.96Å; H115-W146 AromaticContact CE1-CH2 3.7Å; H115-W146 AromaticContact NE2-CH2 3.64Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.26Å; I123-W146 HydrophobicContact CG2-CE3 4.46Å; I123-W146 HydrophobicContact CG2-CH2 3.88Å; I123-W146 HydrophobicContact CG2-CZ3 3.67Å; W132-W146 AromaticContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CZ3 4.48Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.77Å; W132-W146 HydrophobicContact CE3-CE3 3.77Å; W132-W146 AromaticContact CE3-CZ3 3.85Å; W132-W146 HydrophobicContact CE3-CZ3 3.85Å; W132-W146 HydrophobicContact CH2-CD2 4.41Å; W132-W146 AromaticContact CH2-CE3 3.26Å; W132-W146 HydrophobicContact CH2-CE3 3.26Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.35Å; W132-W146 AromaticContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CE3 3.45Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.45Å; W132-W146 HydrophobicContact CZ2-CZ3 4.04Å; W132-W146 AromaticContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.46Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.24Å; W132-W146 HydrophobicContact CZ3-CZ3 3.24Å; T142-W146 HydrophobicContact CG2-CD2 3.79Å; T142-W146 VanDerWaalsContact CG2-CE2 3.48Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.19Å; T142-W146 HydrophobicContact CG2-CH2 4.36Å; T142-W146 HydrophobicContact CG2-CZ2 3.8Å; T142-W146 PolarHBondContact O-N 3.1Å; Q143-W146 PolarHBondContact O-N 2.9Å; Q143-W146 VanDerWaalsContact O-N 3.1Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.26Å; W146-R150 PolarHBondContact O-N 2.86Å; W146-R151 HydrophobicContact CB-CB 3.98Å; W146-R151 HydrophobicContact CG-CB 4.21Å; W146-R151 PolarHBondContact O-N 3.14Å
147E98.5Very high98.2Very high95 Ų9572 Ų7244%0.44436%0.358SS..Hα-helixtrans-64.3-48.2171.3-73.5171174.500111.1Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.28Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.37Å; Q143-E147 PolarHBondContact NE2-OE1 3.3Å; Q143-E147 WeakPolarHBondContact O-CB 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.48Å; Q143-E147 PolarHBondContact O-N 3.3Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.09Å; E147-R150 PolarHBondContact O-N 3.13Å
148A98.4Very high98.2Very high90 Ų9069 Ų6974%0.74434%0.34SS*.Hα-helixtrans-60.4-35.7176.700000112.5R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.37Å; R144-A148 PolarHBondContact O-N 3.38Å; K145-A148 PolarHBondContact O-N 2.86Å; A148-R150 VanDerWaalsContact C-N 3.33Å
149A98Very high98.3Very high61 Ų6168.7 Ų68.750%0.50434%0.337SS..THydrogen-bonded Turntrans-84.9-0.8176.600000114.2K145 W146 E147 R151K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 2.87Å; W146-A149 CarbonylContact O-C 3.52Å; W146-A149 PolarHBondContact O-N 3.26Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.09Å; A149-R151 PolarHBondContact O-N 3.43Å
150R97.8Very high98.3Very high162 Ų16272.4 Ų72.461%0.61136%0.355SS*.THydrogen-bonded Turntrans5138.6-175.1-56.6-174.5178.2-161.81.3113.8W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.86Å; E147-R150 PolarHBondContact O-N 3.13Å; A148-R150 VanDerWaalsContact C-N 3.33Å; R150-A152 PolarHBondContact O-N 3.25Å; R150-E153 HydrophobicContact CB-CG 4.36Å; R150-E153 IonicContact NH1-OE1 3.33Å; R150-E153 IonicContact NH1-OE2 3.63Å; R150-E153 PolarHBondContact O-N 2.9Å; R150-E153 VanDerWaalsContact O-N 3.1Å
151R97.8Very high98.3Very high71 Ų7170.5 Ų70.527%0.26835%0.352SS..Hα-helixtrans-58.6-34.7-176.3-172.9179.7173.9139.2-6.2112.8E113 W132 W146 A149 E153 Q154 L155E113-R151 IonicContact OE1-NH2 3.87Å; E113-R151 PolarHBondContact OE1-NH2 3.01Å; W132-R151 HydrophobicContact CZ2-CB 4.28Å; W132-R151 HydrophobicContact CZ2-CG 4.31Å; W146-R151 HydrophobicContact CB-CB 3.98Å; W146-R151 HydrophobicContact CG-CB 4.21Å; W146-R151 PolarHBondContact O-N 3.14Å; A149-R151 PolarHBondContact O-N 3.43Å; R151-E153 VanDerWaalsContact C-N 3.28Å; R151-E153 PolarHBondContact O-N 3.38Å; R151-Q154 PolarHBondContact O-N 2.84Å; R151-L155 HydrophobicContact CG-CD1 4.01Å; R151-L155 HydrophobicContact CG-CG 4.4Å; R151-L155 PolarHBondContact O-N 3.38Å
152A98.4Very high98.2Very high7 Ų770.3 Ų70.36%0.05835%0.354CS..Hα-helixtrans-59.8-36.5178.500000112.5L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.9Å; R130-A152 WeakPolarHBondContact O-CB 3.43Å; W132-A152 HydrophobicContact CZ2-CB 4.24Å; R150-A152 PolarHBondContact O-N 3.25Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.02Å; A152-L155 PolarHBondContact O-N 3.06Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 3.27Å
153E97.9Very high98.3Very high117 Ų11769.6 Ų69.655%0.54735%0.349SS..Hα-helixtrans-64.9-39.3178.1-64.3176.9-172.400111.6R150 R151 A157R150-E153 HydrophobicContact CB-CG 4.36Å; R150-E153 IonicContact NH1-OE1 3.33Å; R150-E153 IonicContact NH1-OE2 3.63Å; R150-E153 PolarHBondContact O-N 2.9Å; R150-E153 VanDerWaalsContact O-N 3.1Å; R151-E153 VanDerWaalsContact C-N 3.28Å; R151-E153 PolarHBondContact O-N 3.38Å; E153-A157 PolarHBondContact O-N 2.61Å; E153-A157 VanDerWaalsContact O-N 3.12Å
154Q96.9Very high98.3Very high134 Ų13467.8 Ų67.863%0.62634%0.341SS*.Hα-helixtrans-68.3-45.6177.9-60.2177.616.800111.4R151 A152 R156 A157 Y158R151-Q154 PolarHBondContact O-N 2.84Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.02Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-A157 PolarHBondContact O-N 3.18Å; Q154-Y158 PolarHBondContact O-N 2.74Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å
155L98.1Very high98.2Very high25 Ų2566.9 Ų66.913%0.13134%0.343CS..Hα-helixtrans-63.5-42.3177.3-73.1167.6000111.3E113 L125 W132 R151 A152 A157 Y158 L159E113-L155 HydrophobicContact CB-CD1 4.17Å; E113-L155 HydrophobicContact CG-CD1 3.74Å; E113-L155 HydrophobicContact CG-CD2 4.3Å; L125-L155 HydrophobicContact CD2-CB 4.24Å; L125-L155 HydrophobicContact CD2-CD1 4.46Å; W132-L155 HydrophobicContact CH2-CD1 3.38Å; W132-L155 HydrophobicContact CZ2-CD1 3.85Å; W132-L155 HydrophobicContact CZ3-CD1 4.49Å; R151-L155 HydrophobicContact CG-CD1 4.01Å; R151-L155 HydrophobicContact CG-CG 4.4Å; R151-L155 PolarHBondContact O-N 3.38Å; A152-L155 PolarHBondContact O-N 3.06Å; L155-A157 VanDerWaalsContact C-N 3.32Å; L155-A157 PolarHBondContact O-N 2.87Å; L155-Y158 PolarHBondContact O-N 3.13Å; L155-L159 HydrophobicContact CB-CD1 4.49Å; L155-L159 WeakPolarHBondContact O-CB 3.32Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.87Å
156R98.4Very high98.2Very high72 Ų7265.1 Ų65.127%0.27233%0.333SS..Hα-helixtrans-58-44.9175.5-176.6172.2-178.9-130.6-14.4112L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.06Å; L129-R156 HydrophobicContact CB-CG 3.91Å; L129-R156 HydrophobicContact CD1-CG 4.04Å; A152-R156 VanDerWaalsContact O-CB 3.23Å; A152-R156 WeakPolarHBondContact O-CB 3.35Å; A152-R156 PolarHBondContact O-N 3.27Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3Å; R156-L159 PolarHBondContact O-N 3.15Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.91Å; R156-E160 IonicContact CZ-OE2 2.74Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.19Å; R156-E160 PolarHBondContact NE-OE1 2.83Å; R156-E160 IonicContact NE-OE2 3.33Å; R156-E160 PolarHBondContact NE-OE2 3.13Å; R156-E160 IonicContact NH2-OE1 3.52Å; R156-E160 PolarHBondContact NH2-OE1 3.34Å; R156-E160 IonicContact NH2-OE2 3.13Å; R156-E160 PolarHBondContact NH2-OE2 3.23Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 PolarHBondContact O-N 3.26Å
157A98.4Very high98.3Very high65 Ų6563.6 Ų63.654%0.53733%0.328SS..Hα-helixtrans-60.8-40.1177.100000112.4E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.61Å; E153-A157 VanDerWaalsContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 3.18Å; L155-A157 VanDerWaalsContact C-N 3.32Å; L155-A157 PolarHBondContact O-N 2.87Å; A157-G161 PolarHBondContact O-N 2.95Å; A157-G161 VanDerWaalsContact O-N 3.16Å
158Y98.4Very high98.2Very high65 Ų6564.7 Ų64.726%0.25533%0.327SS..Iπ-helixtrans-66.8-48.5174.1171-95.6000112.3Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.91Å; Y98-Y158 HydrophobicContact CD2-CE1 3.91Å; Y98-Y158 AromaticContact CE2-CE1 3.9Å; Y98-Y158 HydrophobicContact CE2-CE1 3.9Å; Q154-Y158 PolarHBondContact O-N 2.74Å; Q154-Y158 VanDerWaalsContact O-N 3.14Å; L155-Y158 PolarHBondContact O-N 3.13Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 3.28Å; Y158-T162 HydrophobicContact CD2-CG2 3.93Å; Y158-T162 HydrophobicContact CE2-CG2 3.81Å; Y158-T162 PolarHBondContact O-N 2.87Å; Y158-T162 VanDerWaalsContact O-N 3.12Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.35Å
159L98.7Very high98.2Very high2 Ų265.8 Ų65.81%0.0131%0.312CS..Iπ-helixtrans-67.8-42.4-174-71.1172000112.6G99 F108 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 2.98Å; F108-L159 HydrophobicContact CE2-CB 4.4Å; F108-L159 WeakPolarHBondContact CE2-O 3.33Å; L125-L159 HydrophobicContact CD2-CD1 3.91Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L155-L159 HydrophobicContact CB-CD1 4.49Å; L155-L159 WeakPolarHBondContact O-CB 3.32Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 2.87Å; R156-L159 PolarHBondContact O-N 3.15Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å
160E98.4Very high98.2Very high78 Ų7862.9 Ų62.936%0.36429%0.289SS..Iπ-helixtrans-80-22.7178.4-67.3-178.7168.400112.6F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.24Å; F108-E160 HydrophobicContact CE1-CG 4.11Å; F108-E160 HydrophobicContact CE2-CG 4.45Å; F108-E160 HydrophobicContact CG-CG 4.46Å; F108-E160 HydrophobicContact CZ-CG 4.22Å; L129-E160 HydrophobicContact CD1-CG 4.03Å; R156-E160 HydrophobicContact CG-CG 4.13Å; R156-E160 IonicContact CZ-OE1 3.91Å; R156-E160 IonicContact CZ-OE2 2.74Å; R156-E160 VanDerWaalsContact NE-CD 3.33Å; R156-E160 IonicContact NE-OE1 3.19Å; R156-E160 PolarHBondContact NE-OE1 2.83Å; R156-E160 IonicContact NE-OE2 3.33Å; R156-E160 PolarHBondContact NE-OE2 3.13Å; R156-E160 IonicContact NH2-OE1 3.52Å; R156-E160 PolarHBondContact NH2-OE1 3.34Å; R156-E160 IonicContact NH2-OE2 3.13Å; R156-E160 PolarHBondContact NH2-OE2 3.23Å; R156-E160 WeakPolarHBondContact O-CB 3.35Å; R156-E160 PolarHBondContact O-N 3.26Å
161G98.4Very high98.2Very high21 Ų2155.9 Ų55.922%0.21626%0.263CS..Iπ-helixtrans-108.7-94.6-17700000112.6A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.95Å; A157-G161 VanDerWaalsContact O-N 3.16Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 3.28Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 2.8Å; G161-E165 WeakPolarHBondContact O-CG 3.03Å; G161-E165 PolarHBondContact O-N 2.88Å
162T98.3Very high98.2Very high59 Ų5958.5 Ų58.536%0.36228%0.278SS..Iπ-helixtrans-48.4-46.3-172.8-540000113.3Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.93Å; Y158-T162 HydrophobicContact CE2-CG2 3.81Å; Y158-T162 PolarHBondContact O-N 2.87Å; Y158-T162 VanDerWaalsContact O-N 3.12Å; T162-V164 PolarHBondContact O-N 3.12Å; T162-E165 PolarHBondContact O-N 2.69Å; T162-W166 WeakPolarHBondContact O-CB 3.39Å; T162-W166 PolarHBondContact O-N 2.86Å
163C98.6Very high98.2Very high0 Ų060.7 Ų60.70%029%0.289CS..Hα-helixtrans-60-47.7-179.7-174.90000111.7M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.12Å; M4-C163 WeakPolarHBondContact CE-O 3.11Å; M4-C163 WeakPolarHBondContact CE-SG 3.21Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.33Å; C100-C163 PolarHBondContact N-SG 2.92Å; C100-C163 WeakPolarHBondContact SG-CB 3.22Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.91Å; Y158-C163 HydrophobicContact CD1-CB 4.33Å; Y158-C163 HydrophobicContact CE1-CB 3.89Å; Y158-C163 WeakPolarHBondContact O-CB 3.48Å; Y158-C163 PolarHBondContact O-N 3.35Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.41Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 3.06Å
164V98.6Very high98.1Very high5 Ų555.2 Ų55.23%0.0326%0.264CS..Hα-helixtrans-66.7-41.3179.9172.90000111.4C100 V102 F108 L159 G161 T162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.38Å; V102-V164 HydrophobicContact CG1-CB 4.41Å; V102-V164 HydrophobicContact CG1-CG1 3.95Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; F108-V164 HydrophobicContact CB-CG2 4.08Å; F108-V164 HydrophobicContact CD2-CG2 3.69Å; F108-V164 HydrophobicContact CG-CG2 4.38Å; L159-V164 WeakPolarHBondContact O-CG2 3.39Å; G161-V164 PolarHBondContact O-N 2.8Å; T162-V164 PolarHBondContact O-N 3.12Å; V164-L167 PolarHBondContact O-N 2.8Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 2.91Å
165E98.4Very high98Very high129 Ų12954 Ų5460%0.60326%0.257SS*.Hα-helixtrans-61.7-47.1178.1-71.3177.8176.500111.8G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.03Å; G161-E165 PolarHBondContact O-N 2.88Å; T162-E165 PolarHBondContact O-N 2.69Å; E165-R168 PolarHBondContact O-N 3.22Å; E165-R169 PolarHBondContact O-N 2.83Å; E165-R169 VanDerWaalsContact O-N 3.09Å
166W98.4Very high97.8Very high78 Ų7861.4 Ų61.430%0.29529%0.291SS..Hα-helixtrans-67.5-42.6177.2-81.9106.6000112.5M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.1Å; M4-W166 HydrophobicContact SD-CB 4.45Å; Y58-W166 AromaticContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CH2 3.48Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.48Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.42Å; Y58-W166 AromaticContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CH2 3.83Å; Y58-W166 HydrophobicContact CE2-CZ2 4.31Å; Y58-W166 AromaticContact CE2-CZ3 3.89Å; Y58-W166 HydrophobicContact CE2-CZ3 3.89Å; T162-W166 WeakPolarHBondContact O-CB 3.39Å; T162-W166 PolarHBondContact O-N 2.86Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.33Å; W166-R169 WeakPolarHBondContact O-CB 3.43Å; W166-R169 PolarHBondContact O-N 2.85Å; W166-R169 VanDerWaalsContact O-N 3.14Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 WeakPolarHBondContact O-CD2 3.3Å; W166-Y170 PolarHBondContact O-N 2.89Å
167L98.6Very high97.5Very high0 Ų060.2 Ų60.20%029%0.291CS..Hα-helixtrans-57.5-45.4175.9174.752.8000111.2H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; M4-L167 HydrophobicContact CB-CB 4.05Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 4.1Å; M4-L167 HydrophobicContact CB-CG 4.26Å; M4-L167 HydrophobicContact CE-CB 4.46Å; M4-L167 HydrophobicContact SD-CB 4.45Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V102-L167 HydrophobicContact CB-CD2 4.38Å; V102-L167 HydrophobicContact CG1-CD2 3.97Å; V102-L167 HydrophobicContact CG2-CD2 3.62Å; V102-L167 HydrophobicContact CG2-CG 4.24Å; C163-L167 WeakPolarHBondContact O-CB 3.43Å; C163-L167 PolarHBondContact O-N 3.06Å; V164-L167 PolarHBondContact O-N 2.8Å; L167-R169 PolarHBondContact O-N 3.18Å; L167-Y170 PolarHBondContact O-N 3.19Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.39Å; L167-L171 PolarHBondContact O-N 3.45Å
168R98.1Very high97.3Very high117 Ų11757.2 Ų57.244%0.44227%0.267SS..Hα-helixtrans-60.8-42.9175.8-72.5173.8-176.8171.11.6112.5G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NE 3.04Å; G106-R168 PolarHBondContact O-NH2 3.24Å; V164-R168 VanDerWaalsContact O-CG 3.31Å; V164-R168 WeakPolarHBondContact O-CG 3.37Å; V164-R168 PolarHBondContact O-N 2.91Å; E165-R168 PolarHBondContact O-N 3.22Å; W166-R168 VanDerWaalsContact C-N 3.31Å; W166-R168 PolarHBondContact O-N 3.33Å; R168-L171 PolarHBondContact O-N 2.96Å; R168-E172 PolarHBondContact O-N 2.96Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R97.8Very high97.1Very high113 Ų11358.1 Ų58.143%0.42627%0.273SS..Hα-helixtrans-60.7-45175.9178.6-177173.3109-5.7111.2E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.34Å; E54-R169 IonicContact OE1-CZ 2.81Å; E54-R169 IonicContact OE1-NE 2.75Å; E54-R169 PolarHBondContact OE1-NE 3.47Å; E54-R169 IonicContact OE1-NH2 2.98Å; E54-R169 PolarHBondContact OE1-NH2 3.5Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.96Å; E54-R169 IonicContact OE2-NE 3.16Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 3.36Å; E165-R169 PolarHBondContact O-N 2.83Å; E165-R169 VanDerWaalsContact O-N 3.09Å; W166-R169 WeakPolarHBondContact O-CB 3.43Å; W166-R169 PolarHBondContact O-N 2.85Å; W166-R169 VanDerWaalsContact O-N 3.14Å; L167-R169 PolarHBondContact O-N 3.18Å; R169-E172 PolarHBondContact O-N 3.14Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.26Å; R169-N173 PolarHBondContact O-N 3.37Å
170Y98.3Very high96.8Very high1 Ų161.8 Ų61.80%0.00429%0.287CS..Hα-helixtrans-65.4-40.2178.7-61.7-25.8000112.3M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.72Å; M4-Y170 HydrophobicContact SD-CE2 3.54Å; M4-Y170 VanDerWaalsContact SD-CE2 3.54Å; V27-Y170 HydrophobicContact CG2-CD2 3.95Å; V27-Y170 HydrophobicContact CG2-CG 4.49Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CE2-CE2 3.71Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.85Å; F32-Y170 HydrophobicContact CZ-CE2 3.85Å; W50-Y170 HydrophobicContact CE3-CD1 4.31Å; W50-Y170 HydrophobicContact CE3-CG 4.47Å; W50-Y170 HydrophobicContact CH2-CD2 4.35Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.18Å; W50-Y170 HydrophobicContact CZ3-CE1 4.33Å; W50-Y170 AromaticContact CZ3-CG 3.54Å; W50-Y170 HydrophobicContact CZ3-CG 3.54Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.28Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.26Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.11Å; Y58-Y170 PolarHBondContact OH-OH 2.94Å; W166-Y170 HydrophobicContact CB-CE2 4.07Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; W166-Y170 AromaticContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE1 3.4Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.8Å; W166-Y170 HydrophobicContact CZ3-CE1 3.8Å; W166-Y170 WeakPolarHBondContact O-CD2 3.3Å; W166-Y170 PolarHBondContact O-N 2.89Å; L167-Y170 PolarHBondContact O-N 3.19Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.43Å; Y170-N173 PolarHBondContact O-N 2.91Å; Y170-G174 WeakPolarHBondContact O-CA 3.41Å; Y170-G174 PolarHBondContact O-N 3.4Å; Y170-L178 WeakPolarHBondContact O-CD1 3.37Å
171L97.9Very high96.7Very high14 Ų1460.7 Ų60.77%0.07329%0.286CS..Hα-helixtrans-63-34.1175.3-71.2169.2000112.9H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.7Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.41Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.9Å; L167-L171 HydrophobicContact CD1-CD2 4.44Å; L167-L171 HydrophobicContact CD1-CG 3.91Å; L167-L171 HydrophobicContact CG-CD1 4.02Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.26Å; L167-L171 WeakPolarHBondContact O-CG 3.39Å; L167-L171 PolarHBondContact O-N 3.45Å; R168-L171 PolarHBondContact O-N 2.96Å; L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.16Å; L171-K175 PolarHBondContact O-N 3.45Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.41Å; L171-Q179 PolarHBondContact O-NE2 3.47Å
172E97.3Very high96.7Very high127 Ų12762 Ų6259%0.59329%0.288SS*.Hα-helixtrans-73.8-48.9174.1-172.759.5-153.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.96Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 3.14Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 3.43Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 2.99Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 2.82Å
173N97.3Very high96.7Very high52 Ų5262.2 Ų62.228%0.27829%0.29SS..Hα-helixtrans-60.2-40179.8-78.91.2000113.1Q53 E54 R169 Y170Q53-N173 PolarHBondContact NE2-ND2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.21Å; R169-N173 VanDerWaalsContact O-CB 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.26Å; R169-N173 PolarHBondContact O-N 3.37Å; Y170-N173 PolarHBondContact O-N 2.91Å
174G96.8Very high96.7Very high3 Ų362.7 Ų62.73%0.03129%0.293CS..THydrogen-bonded Turntrans-105.120-176.600000113.6Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.41Å; Y170-G174 PolarHBondContact O-N 3.4Å; E172-G174 VanDerWaalsContact C-N 3.33Å; E172-G174 PolarHBondContact O-N 2.99Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.25Å; G174-E176 VanDerWaalsContact O-N 3.14Å; G174-T177 PolarHBondContact O-N 2.82Å; G174-T177 PolarHBondContact O-OG1 2.87Å; G174-L178 WeakPolarHBondContact O-CB 3.34Å; G174-L178 PolarHBondContact O-N 3.33Å
175K95.5Very high96.7Very high107 Ų10770 Ų7047%0.46532%0.324SS..Hα-helixtrans-49.7-42.5-171.6-179171.8-175.1175.40114.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.23Å; L171-K175 WeakPolarHBondContact O-CA 3.5Å; L171-K175 WeakPolarHBondContact O-CB 3.16Å; L171-K175 PolarHBondContact O-N 3.45Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 PolarHBondContact O-N 2.82Å; K175-T177 PolarHBondContact O-N 3.02Å; K175-Q179 HydrophobicContact CG-CB 4.43Å; K175-Q179 HydrophobicContact CG-CG 4.38Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.89Å; K175-Q179 VanDerWaalsContact O-N 3.15Å
176E92.6Very high96.6Very high182 Ų18265.5 Ų65.585%0.8531%0.306SS*.Hα-helixtrans-62.9-26.4179.8-63.5-175.4169.400113.4G174G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.25Å; G174-E176 VanDerWaalsContact O-N 3.14Å
177T92.8Very high96.6Very high46 Ų4665.5 Ų65.528%0.28231%0.309SS..Hα-helixtrans-105.4-39.4-178.451.60000113.6G174 K175 R180G174-T177 PolarHBondContact O-N 2.82Å; G174-T177 PolarHBondContact O-OG1 2.87Å; K175-T177 PolarHBondContact O-N 3.02Å; T177-R180 WeakPolarHBondContact O-CG 3.34Å
178L94.4Very high96.5Very high3 Ų367.1 Ų67.12%0.01632%0.317CS..Hα-helixtrans-88.7-25.4-172-63.1173.4000112.7V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.28Å; V27-L178 HydrophobicContact CB-CD2 4.08Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.05Å; V27-L178 HydrophobicContact CG1-CG 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.36Å; W50-L178 HydrophobicContact CZ2-CD1 3.8Å; W50-L178 HydrophobicContact CZ2-CD2 4.11Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å; Y170-L178 WeakPolarHBondContact O-CD1 3.37Å; L171-L178 HydrophobicContact CD2-CB 4.11Å; L171-L178 HydrophobicContact CD2-CD1 4.41Å; G174-L178 WeakPolarHBondContact O-CB 3.34Å; G174-L178 PolarHBondContact O-N 3.33Å
179Q93.1Very high96.4Very high84 Ų8463.1 Ų63.139%0.39331%0.305SS..SBendtrans-103.513.4176.1-56.3-178.329.900111.7L171 K175L171-Q179 PolarHBondContact O-NE2 3.47Å; K175-Q179 HydrophobicContact CG-CB 4.43Å; K175-Q179 HydrophobicContact CG-CG 4.38Å; K175-Q179 WeakPolarHBondContact O-CB 3.49Å; K175-Q179 PolarHBondContact O-N 2.89Å; K175-Q179 VanDerWaalsContact O-N 3.15Å
180R93.9Very high96.4Very high79 Ų7960 Ų6030%0.29830%0.296SS..  trans-81.6153.5172.588.5-175-179.3-145.1-7.7109.7T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.34Å; R180-D182 WeakPolarHBondContact CD-OD2 3.32Å; R180-D182 IonicContact CZ-OD2 3.33Å; R180-D182 IonicContact NE-OD2 3.88Å; R180-D182 PolarHBondContact NE-OD2 3.08Å; R180-D182 IonicContact NH2-OD2 3.65Å; R180-Y208 HydrophobicContact CG-CD1 4.06Å; R180-Y208 HydrophobicContact CG-CE1 4.48Å; R180-Y208 WeakPolarHBondContact O-CD1 3.35Å
181T95.6Very high96.3Very high55 Ų5563.8 Ų63.834%0.33731%0.313SS..  trans-135.2114.1170.6-38.50000107.9P183 Y208 E263T181-P183 WeakPolarHBondContact O-CD 3.35Å; T181-Y208 WeakPolarHBondContact CA-O 3.26Å; T181-Y208 WeakPolarHBondContact CG2-O 3.37Å; T181-E263 HydrophobicContact CG2-CB 4.14Å; T181-E263 HydrophobicContact CG2-CG 4.32Å
182D97.7Very high96.2Very high49 Ų4967.9 Ų67.926%0.26234%0.341SS..BIsolated β-bridgetrans-98.2112.3-178.3-61.4-43.5000107.6R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.32Å; R180-D182 IonicContact CZ-OD2 3.33Å; R180-D182 IonicContact NE-OD2 3.88Å; R180-D182 PolarHBondContact NE-OD2 3.08Å; R180-D182 IonicContact NH2-OD2 3.65Å; D182-F207 WeakPolarHBondContact O-CA 3.4Å; D182-F207 WeakPolarHBondContact O-CB 3.33Å; D182-Y208 PolarHBondContact N-O 3.4Å; D182-Y208 PolarHBondContact O-N 3.33Å; D182-Y208 VanDerWaalsContact O-N 3.09Å; D182-H262 PolarHBondContact O-CE1 3.32Å
183P98.3Very high96.1Very high63 Ų6366.4 Ų66.441%0.40934%0.336SS..  trans-68.7147.1179.926.1-32.7000111.5T181 K185 L265T181-P183 WeakPolarHBondContact O-CD 3.35Å; P183-K185 PolarHBondContact O-N 2.67Å; P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.42Å
184P98.6Very high96Very high9 Ų966.4 Ų66.46%0.05834%0.34CS..  trans-64.3132.5178.427.1-35.2000111.5T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.09Å; P184-T186 HydrophobicContact CG-CG2 4.26Å; P184-T186 PolarHBondContact O-N 2.84Å; P184-A204 HydrophobicContact CB-CB 3.82Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.2Å; P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; P184-V260 HydrophobicContact CG-CG1 3.89Å; P184-H262 HydrophobicContact CG-CB 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.24Å
185K98.5Very high95.8Very high158 Ų15873.4 Ų73.469%0.68738%0.377SS*.EExtended strand (participates in β ladder)trans-79.2108.7163.5-65.8174.1-174168.60107.8P183 L205P183-K185 PolarHBondContact O-N 2.67Å; K185-L205 PolarHBondContact N-O 2.92Å; K185-L205 PolarHBondContact O-N 3.3Å
186T98.3Very high95.8Very high35 Ų3575.1 Ų75.122%0.21539%0.386CS..EExtended strand (participates in β ladder)trans-103.5139.1-174.758.40000112.3P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.09Å; P184-T186 HydrophobicContact CG-CG2 4.26Å; P184-T186 PolarHBondContact O-N 2.84Å; T186-W203 WeakPolarHBondContact CA-O 3.43Å; T186-A204 HydrophobicContact CG2-CB 4.47Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.2Å; T186-L271 HydrophobicContact CG2-CD1 4.14Å
187H96.8Very high96Very high79 Ų7970.8 Ų70.837%0.36637%0.365SS..EExtended strand (participates in β ladder)trans-151.3163.1170.167.5-76.8000110.4W203H187-W203 WeakPolarHBondContact CE1-CB 3.46Å; H187-W203 AromaticContact CE1-CD1 3.86Å; H187-W203 AromaticContact CE1-CG 3.58Å; H187-W203 PolarHBondContact N-O 2.6Å; H187-W203 AromaticContact NE2-CD1 3.48Å; H187-W203 AromaticContact NE2-CG 3.68Å; H187-W203 PolarHBondContact O-N 3.25Å
188M96.8Very high96.2Very high33 Ų3368.6 Ų68.616%0.16335%0.352CS..EExtended strand (participates in β ladder)trans-112.5147.5176-81.2-178.848.900111.3L200 R201 C202 W216 L271 W273M188-L200 HydrophobicContact CE-CB 4.46Å; M188-L200 HydrophobicContact CE-CD1 4.27Å; M188-L200 HydrophobicContact CE-CD2 4.17Å; M188-R201 WeakPolarHBondContact CA-O 3.32Å; M188-C202 HydrophobicContact CG-CB 4.45Å; M188-W216 HydrophobicContact CE-CH2 3.54Å; M188-W216 HydrophobicContact CE-CZ2 4.46Å; M188-W216 HydrophobicContact CE-CZ3 4.33Å; M188-W216 HydrophobicContact SD-CH2 3.85Å; M188-L271 HydrophobicContact CG-CB 4.42Å; M188-L271 HydrophobicContact SD-CB 3.91Å; M188-W273 VanDerWaalsContact CE-CA 3.45Å; M188-W273 HydrophobicContact CE-CB 3.46Å; M188-W273 VanDerWaalsContact CE-CB 3.46Å; M188-W273 HydrophobicContact CE-CG 4.46Å
189T97.4Very high96.4Very high33 Ų3369.5 Ų69.520%0.20236%0.358CS..EExtended strand (participates in β ladder)trans-128.6139.9175.150.80000108.9H191 R201 W203T189-H191 VanDerWaalsContact CB-CE1 3.42Å; T189-H191 WeakPolarHBondContact CB-CE1 3.35Å; T189-H191 PolarHBondContact OG1-CE1 2.89Å; T189-H191 VanDerWaalsContact OG1-CE1 3.27Å; T189-R201 PolarHBondContact N-O 3.02Å; T189-R201 PolarHBondContact O-N 2.84Å; T189-R201 WeakPolarHBondContact OG1-CB 3.26Å; T189-R201 PolarHBondContact OG1-O 3.19Å; T189-W203 PolarHBondContact OG1-NE1 2.99Å
190H97.4Very high96.7Very high49 Ų4965.5 Ų65.523%0.22734%0.339CS..EExtended strand (participates in β ladder)trans-120125-178.1169.7-92.9000108.8A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.32Å; H190-T199 WeakPolarHBondContact CA-O 3.46Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; H190-E253 IonicContact NE2-OE1 3.81Å; H190-W273 HydrophobicContact CB-CD2 4.15Å; H190-W273 HydrophobicContact CB-CG 4.28Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 AromaticContact CG-CE2 3.71Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact ND1-CZ2 3.76Å
191H96.5Very high96.9Very high80 Ų8064.2 Ų64.237%0.3733%0.334SS..EExtended strand (participates in β ladder)trans-128105-177.1-5286.5000109.3T189 I193 A198 T199 R201T189-H191 VanDerWaalsContact CB-CE1 3.42Å; T189-H191 WeakPolarHBondContact CB-CE1 3.35Å; T189-H191 PolarHBondContact OG1-CE1 2.89Å; T189-H191 VanDerWaalsContact OG1-CE1 3.27Å; H191-I193 PolarHBondContact O-N 3.23Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 VanDerWaalsContact O-CA 3.31Å; H191-A198 WeakPolarHBondContact O-CA 3.36Å; H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 3.38Å; H191-R201 PolarHBondContact CE1-NH1 3.45Å; H191-R201 VanDerWaalsContact CE1-NH1 3.31Å
192P95.9Very high97Very high100 Ų10061.6 Ų61.665%0.64932%0.318SS*.EExtended strand (participates in β ladder)trans-57.3129.8172.3-22.532.7000110.8
193I95.1Very high97.1Very high96 Ų9661.5 Ų61.549%0.49231%0.314SS..  trans-99.2-43.3174.2-60.3161.6000109.4H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.23Å; I193-E197 PolarHBondContact N-O 2.99Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.07Å; I193-V247 HydrophobicContact CD1-CG1 3.98Å; I193-V247 HydrophobicContact CD1-CG2 4.03Å
194S94.9Very high97.1Very high52 Ų5258.5 Ų58.536%0.36430%0.295SS..SBendtrans-147.7-179.117872.80000110.2H196 E197S194-H196 PolarHBondContact O-N 2.86Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 2.9Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; S194-E197 PolarHBondContact N-O 2.8Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact O-N 2.82Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.11Å
195D92.6Very high97.1Very high150 Ų15060.7 Ų60.780%0.80231%0.306SS*.SBendtrans-61.7-19.6172.6-65.6-20.6000112.6S250D195-S250 PolarHBondContact O-OG 3.26Å; D195-S250 VanDerWaalsContact O-OG 3.07Å
196H95.3Very high97.1Very high142 Ų14254.3 Ų54.366%0.65729%0.285SS*.SBendtrans-106.9-15.9-174.1-55.6-49.7000114.1S194 P249 S250S194-H196 PolarHBondContact O-N 2.86Å; S194-H196 VanDerWaalsContact O-N 3.16Å; S194-H196 PolarHBondContact OG-N 2.9Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; H196-P249 CarbonylContact O-C 3.55Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.27Å; H196-S250 PolarHBondContact O-N 2.96Å; H196-S250 PolarHBondContact O-OG 3.12Å
197E96.6Very high97.1Very high91 Ų9152.7 Ų52.743%0.42528%0.275SS..EExtended strand (participates in β ladder)trans-144.7146.9-170.6-66.7-179.1159.700112.8I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.99Å; S194-E197 PolarHBondContact N-O 2.8Å; S194-E197 VanDerWaalsContact N-O 3.09Å; S194-E197 PolarHBondContact O-N 2.82Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.11Å; E197-V247 HydrophobicContact CB-CG1 4.03Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.42Å; E197-S250 PolarHBondContact N-OG 3.39Å
198A97.4Very high97.2Very high1 Ų149.1 Ų49.11%0.00826%0.258CS..EExtended strand (participates in β ladder)trans-137.1154.2171.700000111.4H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.32Å; H191-A198 CarbonylContact O-C 3.56Å; H191-A198 VanDerWaalsContact O-CA 3.31Å; H191-A198 WeakPolarHBondContact O-CA 3.36Å; A198-V247 WeakPolarHBondContact O-CA 3.41Å; A198-V248 PolarHBondContact N-O 3.45Å; A198-V248 PolarHBondContact O-N 3.29Å
199T98.3Very high97.2Very high21 Ų2148.7 Ų48.713%0.12926%0.258CS..EExtended strand (participates in β ladder)trans-91.1121.8168.4-53.80000110H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.46Å; H191-T199 PolarHBondContact N-O 3.13Å; H191-T199 PolarHBondContact O-N 3.38Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.07Å; T199-A245 HydrophobicContact CG2-CB 3.83Å; T199-V246 WeakPolarHBondContact CA-O 3.49Å
200L98.4Very high97.2Very high0 Ų048 Ų480%026%0.255CS..EExtended strand (participates in β ladder)trans-92.1123.1162-65.1-178.1000109M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CB 4.46Å; M188-L200 HydrophobicContact CE-CD1 4.27Å; M188-L200 HydrophobicContact CE-CD2 4.17Å; H190-L200 HydrophobicContact CB-CD2 4.06Å; L200-W216 HydrophobicContact CB-CH2 3.68Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.25Å; L200-A245 CarbonylContact O-C 3.6Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 2.86Å; L200-V246 PolarHBondContact O-N 3.46Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.19Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CG 4.11Å
201R98.6Very high97.3Very high52 Ų5252.4 Ų52.420%0.19628%0.276CS..EExtended strand (participates in β ladder)trans-120.3121.3175.7-178.6-177.8-62.51183.1110.5M188 T189 H191 W203 W243 A244 A245M188-R201 WeakPolarHBondContact CA-O 3.32Å; T189-R201 PolarHBondContact N-O 3.02Å; T189-R201 PolarHBondContact O-N 2.84Å; T189-R201 WeakPolarHBondContact OG1-CB 3.26Å; T189-R201 PolarHBondContact OG1-O 3.19Å; H191-R201 PolarHBondContact CE1-NH1 3.45Å; H191-R201 VanDerWaalsContact CE1-NH1 3.31Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 HydrophobicContact CG-CZ2 4.48Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A244 WeakPolarHBondContact CA-O 3.28Å; R201-A245 HydrophobicContact CB-CB 3.96Å; R201-A245 HydrophobicContact CG-CB 4.1Å
202C98.5Very high97.4Very high0 Ų049.2 Ų49.20%026%0.262CS..EExtended strand (participates in β ladder)trans-94.9122.4175.6-175.60000109.6M188 W216 W243 A244 C258M188-C202 HydrophobicContact CG-CB 4.45Å; C202-W216 HydrophobicContact CB-CZ2 3.68Å; C202-W243 CarbonylContact O-C 3.44Å; C202-W243 WeakPolarHBondContact O-CA 3.38Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; C202-A244 PolarHBondContact N-O 3.06Å; C202-A244 PolarHBondContact O-N 2.99Å; C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.4Å; C202-C258 WeakPolarHBondContact SG-CB 3.31Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.34Å
203W98.6Very high97.5Very high47 Ų4747.1 Ų47.118%0.17825%0.248CC..EExtended strand (participates in β ladder)trans-105.1142.5-179.4-70.890.5000110.8T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.46Å; H187-W203 AromaticContact CE1-CD1 3.86Å; H187-W203 AromaticContact CE1-CG 3.58Å; H187-W203 PolarHBondContact N-O 2.6Å; H187-W203 AromaticContact NE2-CD1 3.48Å; H187-W203 AromaticContact NE2-CG 3.68Å; H187-W203 PolarHBondContact O-N 3.25Å; T189-W203 PolarHBondContact OG1-NE1 2.99Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 HydrophobicContact CG-CZ2 4.48Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.41Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.19Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.43Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.38Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å
204A98.8Very high97.6Very high0 Ų042.9 Ų42.90%023%0.226CC..EExtended strand (participates in β ladder)trans-125.1122.9162.800000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.82Å; T186-A204 HydrophobicContact CG2-CB 4.47Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.87Å; A204-F207 WeakPolarHBondContact O-CE1 3.32Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.13Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.3Å; A204-K242 PolarHBondContact N-O 3.23Å; A204-K242 PolarHBondContact O-N 2.84Å; A204-K242 VanDerWaalsContact O-O 3.11Å
205L98.6Very high97.8Very high55 Ų5542.2 Ų42.229%0.28822%0.22SC..EExtended strand (participates in β ladder)trans-129.9149.3-175.6-59.6178.8000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.92Å; K185-L205 PolarHBondContact O-N 3.3Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.41Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 2.81Å; L205-Q241 HydrophobicContact CD2-CB 3.53Å
206G98.2Very high98.1Very high25 Ų2535.2 Ų35.226%0.25818%0.182SC..EExtended strand (participates in β ladder)trans69.230.5167.900000113.8T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.29Å; G206-F240 PolarHBondContact N-O 3.41Å
207F98.6Very high98.2Very high0 Ų030.3 Ų30.30%016%0.159CC..EExtended strand (participates in β ladder)trans-101.1153.8-179.560-89.5000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.4Å; D182-F207 WeakPolarHBondContact O-CB 3.33Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.2Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.87Å; A204-F207 WeakPolarHBondContact O-CE1 3.32Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 2.81Å; F207-P209 WeakPolarHBondContact CD2-O 3.33Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.43Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.02Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.5Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.3Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.43Å; F207-F240 VanDerWaalsContact CE2-CB 3.43Å; F207-F240 HydrophobicContact CE2-CG 4.41Å; F207-F240 HydrophobicContact CG-CB 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.88Å; F207-F240 PolarHBondContact O-N 3.13Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.8Å
208Y98.1Very high98.3Very high4 Ų429.4 Ų29.42%0.01615%0.152CC..BIsolated β-bridgetrans-151.7134.7173.5178.3-85.7000108.7D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.86Å; T30-Y208 PolarHBondContact OG1-OH 3.3Å; R180-Y208 HydrophobicContact CG-CD1 4.06Å; R180-Y208 HydrophobicContact CG-CE1 4.48Å; R180-Y208 WeakPolarHBondContact O-CD1 3.35Å; T181-Y208 WeakPolarHBondContact CA-O 3.26Å; T181-Y208 WeakPolarHBondContact CG2-O 3.37Å; D182-Y208 PolarHBondContact N-O 3.4Å; D182-Y208 PolarHBondContact O-N 3.33Å; D182-Y208 VanDerWaalsContact O-N 3.09Å; Y208-G238 WeakPolarHBondContact CD2-O 3.46Å; Y208-F240 HydrophobicContact CD2-CD2 4.5Å; Y208-F240 HydrophobicContact CD2-CE2 4.04Å; Y208-H262 PolarHBondContact O-CE1 3.48Å
209P97.6Very high98.3Very high24 Ų2434.1 Ų34.116%0.15618%0.177CC..SBendcis-72-177.73.431-36.8000114D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.2Å; F207-P209 WeakPolarHBondContact CD2-O 3.33Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.37Å; P209-H262 PolarHBondContact O-NE2 2.85Å
210A97.9Very high98.1Very high18 Ų1835.3 Ų35.315%0.14919%0.194CC..SBendtrans-70.2-23.4-176.600000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.39Å; D29-A210 PolarHBondContact OD2-N 3.07Å; A210-I212 PolarHBondContact O-N 3.25Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.1Very high98Very high143 Ų14342.1 Ų42.167%0.66823%0.226SC*.  trans-66.9117.5-178.1-173.357.4-143.300110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.37Å; E211-H262 PolarHBondContact O-CD2 2.99Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å
212I98.6Very high98Very high12 Ų1244.1 Ų44.16%0.06224%0.24CC..  trans-152.9143.5-178.5-163.1171.6000109.8P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.01Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; F207-I212 HydrophobicContact CD1-CD1 3.85Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.98Å; F207-I212 HydrophobicContact CD2-CG2 4.49Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.43Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.95Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 3.25Å; I212-L214 HydrophobicContact CB-CD1 4.44Å; I212-L214 HydrophobicContact CD1-CD1 3.63Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.05Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.64Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.37Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.43Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.5Very high97.9Very high57 Ų5745.4 Ų45.435%0.3525%0.246SC..EExtended strand (participates in β ladder)trans-114.2123.1173.1-610000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.96Å; T213-V260 WeakPolarHBondContact O-CA 3.45Å; T213-Q261 PolarHBondContact N-O 2.97Å; T213-Q261 PolarHBondContact O-N 3.15Å
214L98.4Very high97.7Very high7 Ų748.4 Ų48.44%0.03727%0.27CS..EExtended strand (participates in β ladder)trans-118120.8171.5-8563.2000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.13Å; I212-L214 HydrophobicContact CB-CD1 4.44Å; I212-L214 HydrophobicContact CD1-CD1 3.63Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.05Å; L214-L229 HydrophobicContact CB-CD1 4.26Å; L214-K242 HydrophobicContact CD1-CD 4.25Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.41Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; L214-H259 WeakPolarHBondContact CA-O 3.23Å; L214-V260 HydrophobicContact CD1-CG1 4.15Å; L214-V260 HydrophobicContact CG-CG2 4.36Å
215T98.3Very high97.5Very high38 Ų3857.5 Ų57.523%0.23331%0.312CS..EExtended strand (participates in β ladder)trans-130.8147.9175.957.30000111.4T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.96Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.38Å; T215-H259 PolarHBondContact N-O 3.12Å; T215-H259 PolarHBondContact O-N 3.31Å
216W98.4Very high97.3Very high2 Ų260.2 Ų60.21%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-102.5136.9169.5-83104.5000110M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.54Å; M188-W216 HydrophobicContact CE-CZ2 4.46Å; M188-W216 HydrophobicContact CE-CZ3 4.33Å; M188-W216 HydrophobicContact SD-CH2 3.85Å; L200-W216 HydrophobicContact CB-CH2 3.68Å; L200-W216 HydrophobicContact CB-CZ2 3.83Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.25Å; C202-W216 HydrophobicContact CB-CZ2 3.68Å; W216-Q223 HydrophobicContact CB-CB 4.25Å; W216-Q223 PolarHBondContact O-N 3.42Å; W216-A244 PolarHBondContact NE1-O 3.19Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CB-CG2 4.49Å; W216-V246 HydrophobicContact CD2-CG1 4.3Å; W216-V246 HydrophobicContact CD2-CG2 3.64Å; W216-V246 HydrophobicContact CE3-CG2 3.99Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CZ2-CG2 4.27Å; W216-V246 HydrophobicContact CZ3-CG2 4.45Å; W216-T257 WeakPolarHBondContact CA-O 3.18Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.04Å; W216-C258 HydrophobicContact CZ3-CB 4.06Å
217Q98.4Very high97.3Very high40 Ų4060.2 Ų60.219%0.18732%0.322CS..EExtended strand (participates in β ladder)trans-120.9145170.6-70.1-174.4-8.800110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.23Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.23Å; Q217-D222 PolarHBondContact NE2-OD1 3.26Å; Q217-Y256 CarbonylContact O-C 3.59Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.32Å; Q217-T257 PolarHBondContact N-O 3.28Å; Q217-T257 PolarHBondContact O-N 3.28Å; Q217-H259 PolarHBondContact OE1-NE2 3.16Å
218R98Very high97.3Very high71 Ų7165.6 Ų65.627%0.26835%0.347SS..EExtended strand (participates in β ladder)trans-117.2119.1167.8-175.5-171.1-176.6178.2-0.4107.9G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.19Å; R218-E221 PolarHBondContact N-O 3.47Å; R218-E221 PolarHBondContact O-N 2.99Å; R218-Q223 HydrophobicContact CB-CG 3.97Å; R218-E252 IonicContact CZ-OE2 2.69Å; R218-E252 IonicContact NE-OE2 3.5Å; R218-E252 IonicContact NH2-OE1 2.69Å; R218-E252 IonicContact NH2-OE2 3.84Å; R218-E252 PolarHBondContact NH2-OE2 2.92Å; R218-R255 WeakPolarHBondContact CA-O 3.17Å; R218-R255 HydrophobicContact CG-CB 4.35Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.46Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CD2 4.45Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 4.04Å
219D96.8Very high97.3Very high100 Ų10069.7 Ų69.754%0.53537%0.369SS..THydrogen-bonded Turntrans51.528.2-174.7-53.1-50.2000114.1R255D219-R255 PolarHBondContact N-O 2.73Å; D219-R255 IonicContact OD1-NE 3.65Å; D219-R255 PolarHBondContact OD1-NE 2.99Å; D219-R255 IonicContact OD2-CZ 3.32Å; D219-R255 IonicContact OD2-NE 2.8Å; D219-R255 PolarHBondContact OD2-NE 3.37Å; D219-R255 IonicContact OD2-NH2 3.31Å; D219-R255 PolarHBondContact OD2-NH2 3.08Å
220G94.1Very high97.3Very high47 Ų4770 Ų7049%0.48537%0.371SS..THydrogen-bonded Turntrans91.7-1.6-177.800000115.6R218R218-G220 PolarHBondContact O-N 3.19Å
221E97.4Very high97.3Very high143 Ų14377.2 Ų77.267%0.66840%0.401SS*.EExtended strand (participates in β ladder)trans-98.8128.8177.6-63.4-172.117300112.1Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.23Å; R218-E221 PolarHBondContact N-O 3.47Å; R218-E221 PolarHBondContact O-N 2.99Å; E221-Q223 PolarHBondContact O-NE2 2.65Å
222D97.3Very high97.3Very high93 Ų9372.6 Ų72.650%0.49738%0.383SS..EExtended strand (participates in β ladder)trans-61.9133.5-178.9-71.3-18.6000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.23Å; Q217-D222 PolarHBondContact NE2-OD1 3.26Å
223Q97.1Very high97.3Very high27 Ų2776.5 Ų76.513%0.12640%0.397CS..  trans-103.540.1-177.1-57.8-61-73.300112W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.25Å; W216-Q223 PolarHBondContact O-N 3.42Å; R218-Q223 HydrophobicContact CB-CG 3.97Å; E221-Q223 PolarHBondContact O-NE2 2.65Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.33Å; Q223-D226 PolarHBondContact O-N 2.93Å; Q223-D226 VanDerWaalsContact O-N 3.16Å; Q223-T227 WeakPolarHBondContact O-CB 3.49Å; Q223-T227 PolarHBondContact O-N 3.03Å; Q223-T227 PolarHBondContact O-OG1 3.12Å; Q223-V246 HydrophobicContact CB-CG1 4.41Å; Q223-Y256 HydrophobicContact CG-CE1 4.44Å
224T94.6Very high97.2Very high110 Ų11078.2 Ų78.268%0.67541%0.409SS*.THydrogen-bonded Turntrans-58.8-36.2-169.8-48.80000113.8
225Q95.2Very high97.2Very high191 Ų19180.3 Ų80.389%0.89343%0.427SS*.THydrogen-bonded Turntrans-75.2-30.1-179.3-66.7-174.3-4.600113Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 3.33Å
226D94.2Very high97Very high112 Ų11282.2 Ų82.260%0.59945%0.454SS*.THydrogen-bonded Turntrans-96.8-1-176.8-55.8-57.1000112.7Q223Q223-D226 PolarHBondContact O-N 2.93Å; Q223-D226 VanDerWaalsContact O-N 3.16Å
227T97.6Very high96.8Very high25 Ų2587.4 Ų87.415%0.15348%0.482CS..EExtended strand (participates in β ladder)trans-91.1119.2179.6-62.40000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.49Å; Q223-T227 PolarHBondContact O-N 3.03Å; Q223-T227 PolarHBondContact O-OG1 3.12Å; T227-L229 HydrophobicContact CG2-CB 4.33Å; T227-L229 PolarHBondContact O-N 3.33Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.46Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.41Å
228E98Very high96.6Very high114 Ų11487.4 Ų87.453%0.53349%0.493SS..EExtended strand (participates in β ladder)trans-75.9109.6162.7-172.1-174.7-171.300108.8W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.81Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact O-CZ3 3.43Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.47Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.16Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.41Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.49Å; E228-A245 PolarHBondContact O-N 3.26Å
229L97.9Very high96.6Very high90 Ų9084.7 Ų84.747%0.47148%0.484SS..EExtended strand (participates in β ladder)trans-117.2118.4-179-172.768.3000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.26Å; T227-L229 HydrophobicContact CG2-CB 4.33Å; T227-L229 PolarHBondContact O-N 3.33Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
230V97.8Very high96.7Very high31 Ų3181.2 Ų81.219%0.18846%0.464CS..PPolyproline II helixtrans-81.9153.6175.2-65.70000112.1K242 W243V230-K242 HydrophobicContact CG2-CG 4.4Å; V230-K242 WeakPolarHBondContact O-CE 3.31Å; V230-K242 PolarHBondContact O-NZ 3.15Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.41Å; V230-W243 PolarHBondContact N-O 3.27Å
231E97.7Very high96.9Very high169 Ų16981.1 Ų81.179%0.7945%0.451SS*.PPolyproline II helixtrans-55.9146.6166.5-68.1-175.3173.900110.9R233E231-R233 PolarHBondContact O-N 2.88Å
232T98.5Very high97Very high46 Ų4675.3 Ų75.328%0.28242%0.424SS..PPolyproline II helixtrans-67.1129.1172.4-57.50000108.1F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.02Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; T232-F240 HydrophobicContact CG2-CB 3.84Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.15Å; T232-K242 WeakPolarHBondContact OG1-CD 3.3Å; T232-K242 PolarHBondContact OG1-NZ 2.9Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
233R98.3Very high97Very high94 Ų9472.1 Ų72.136%0.35541%0.405SS..EExtended strand (participates in β ladder)trans-128145.8-173.368.8-168.4-178-165.10.7111.5E231 F240 Q241E231-R233 PolarHBondContact O-N 2.88Å; R233-F240 WeakPolarHBondContact O-CA 3.46Å; R233-Q241 HydrophobicContact CG-CG 3.6Å; R233-Q241 PolarHBondContact N-O 3.4Å; R233-Q241 WeakPolarHBondContact O-CG 3.26Å; R233-Q241 PolarHBondContact O-N 2.71Å
234P97.9Very high97.1Very high93 Ų9370.8 Ų70.860%0.60440%0.399SS*.EExtended strand (participates in β ladder)trans-69.1145.3179.528.8-34.8000111.2F240P234-F240 HydrophobicContact CB-CE1 4.38Å
235A97.4Very high97.3Very high50 Ų5065.7 Ų65.741%0.41337%0.368SS..  trans-88.6-17.4172.600000112.9T239A235-T239 PolarHBondContact N-O 3.14Å
236G95.1Very high97.4Very high78 Ų7856.8 Ų56.880%0.80433%0.326SS*.SBendtrans96-7179.100000115
237D94.5Very high97.6Very high111 Ų11155.1 Ų55.159%0.59432%0.32SS*.SBendtrans-106.113.4177.161.61.1000113T239D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 2.91Å; D237-T239 PolarHBondContact OD1-OG1 3.29Å
238G93.7Very high97.6Very high41 Ų4154 Ų5442%0.42331%0.313SS..SBendtrans86.33.3-173.700000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.46Å
239T97.9Very high97.6Very high14 Ų1450.7 Ų50.79%0.08630%0.302CS..  trans-107.6173.217273.50000112.4G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.29Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.5Å; A235-T239 PolarHBondContact N-O 3.14Å; D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 2.91Å; D237-T239 PolarHBondContact OD1-OG1 3.29Å
240F98.6Very high97.5Very high26 Ų2649.1 Ų49.111%0.11430%0.298CS..EExtended strand (participates in β ladder)trans-120.7162.7-178.3-64-86.5000112.4D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.77Å; G206-F240 PolarHBondContact N-O 3.41Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.3Å; F207-F240 HydrophobicContact CD2-CB 3.89Å; F207-F240 HydrophobicContact CE1-CB 4.21Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.43Å; F207-F240 VanDerWaalsContact CE2-CB 3.43Å; F207-F240 HydrophobicContact CE2-CG 4.41Å; F207-F240 HydrophobicContact CG-CB 4.42Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.88Å; F207-F240 PolarHBondContact O-N 3.13Å; Y208-F240 HydrophobicContact CD2-CD2 4.5Å; Y208-F240 HydrophobicContact CD2-CE2 4.04Å; A210-F240 HydrophobicContact CB-CD1 3.79Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.69Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.84Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.15Å; R233-F240 WeakPolarHBondContact O-CA 3.46Å; P234-F240 HydrophobicContact CB-CE1 4.38Å
241Q98.6Very high97.4Very high45 Ų4550.9 Ų50.921%0.2132%0.322CS..EExtended strand (participates in β ladder)trans-140.314717443.8166-19.200110.3A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.3Å; L205-Q241 HydrophobicContact CD2-CB 3.53Å; R233-Q241 HydrophobicContact CG-CG 3.6Å; R233-Q241 PolarHBondContact N-O 3.4Å; R233-Q241 WeakPolarHBondContact O-CG 3.26Å; R233-Q241 PolarHBondContact O-N 2.71Å
242K98.8Very high97.3Very high22 Ų2245.4 Ų45.410%0.09630%0.297CS..EExtended strand (participates in β ladder)trans-151.5154.4176.5-161.7-176.5-171.569.40109.1A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.23Å; A204-K242 PolarHBondContact O-N 2.84Å; A204-K242 VanDerWaalsContact O-O 3.11Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.64Å; L214-K242 HydrophobicContact CD1-CD 4.25Å; L214-K242 HydrophobicContact CD2-CB 4.33Å; L214-K242 HydrophobicContact CD2-CG 4.41Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; V230-K242 HydrophobicContact CG2-CG 4.4Å; V230-K242 WeakPolarHBondContact O-CE 3.31Å; V230-K242 PolarHBondContact O-NZ 3.15Å; T232-K242 WeakPolarHBondContact OG1-CD 3.3Å; T232-K242 PolarHBondContact OG1-NZ 2.9Å; T232-K242 VanDerWaalsContact OG1-NZ 3.13Å
243W98.6Very high97.3Very high25 Ų2544.1 Ų44.110%0.09529%0.287CS..EExtended strand (participates in β ladder)trans-142.5156.2167.859.6-98.6000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.44Å; C202-W243 WeakPolarHBondContact O-CA 3.38Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.43Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.19Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.43Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.38Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å; E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.81Å; E228-W243 HydrophobicContact CG-CZ3 3.8Å; E228-W243 WeakPolarHBondContact O-CZ3 3.43Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.47Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.16Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.99Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.41Å; V230-W243 PolarHBondContact N-O 3.27Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
244A98.6Very high97.2Very high0 Ų044.7 Ų44.70%029%0.294CS..EExtended strand (participates in β ladder)trans-128.8133.9173.300000108.4R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.28Å; C202-A244 PolarHBondContact N-O 3.06Å; C202-A244 PolarHBondContact O-N 2.99Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; W216-A244 PolarHBondContact NE1-O 3.19Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.41Å; L229-A244 HydrophobicContact CD1-CB 3.61Å
245A98.4Very high97.2Very high2 Ų244.9 Ų44.92%0.01728%0.283CS..EExtended strand (participates in β ladder)trans-129146.8-18000000112.5T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.83Å; L200-A245 CarbonylContact O-C 3.6Å; L200-A245 WeakPolarHBondContact O-CA 3.42Å; R201-A245 HydrophobicContact CB-CB 3.96Å; R201-A245 HydrophobicContact CG-CB 4.1Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.46Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.49Å; E228-A245 PolarHBondContact O-N 3.26Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.65Å
246V98.3Very high97.2Very high5 Ų543 Ų433%0.0327%0.265CS..EExtended strand (participates in β ladder)trans-131.5145.4173.6-72.80000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.49Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 2.86Å; L200-V246 PolarHBondContact O-N 3.46Å; W216-V246 HydrophobicContact CB-CG1 3.71Å; W216-V246 HydrophobicContact CB-CG2 4.49Å; W216-V246 HydrophobicContact CD2-CG1 4.3Å; W216-V246 HydrophobicContact CD2-CG2 3.64Å; W216-V246 HydrophobicContact CE3-CG2 3.99Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CZ2-CG2 4.27Å; W216-V246 HydrophobicContact CZ3-CG2 4.45Å; Q223-V246 HydrophobicContact CB-CG1 4.41Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.41Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V246-Y256 HydrophobicContact CG2-CD1 4.02Å; V246-Y256 HydrophobicContact CG2-CE1 4.41Å
247V98.2Very high97.4Very high77 Ų7739.6 Ų39.647%0.46723%0.229SC..EExtended strand (participates in β ladder)trans-86.6127.9167.7-179.60000107.6I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.98Å; I193-V247 HydrophobicContact CD1-CG2 4.03Å; E197-V247 HydrophobicContact CB-CG1 4.03Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.41Å
248V97.6Very high97.6Very high1 Ų134.3 Ų34.31%0.00620%0.201CC..EExtended strand (participates in β ladder)trans-126.3146.6-176.2-52.20000110.3E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.42Å; A198-V248 PolarHBondContact N-O 3.45Å; A198-V248 PolarHBondContact O-N 3.29Å; L200-V248 HydrophobicContact CD1-CG1 3.96Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.19Å; L200-V248 HydrophobicContact CG-CG2 3.84Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.75Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.62Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å
249P97.6Very high97.8Very high45 Ų4534 Ų3429%0.29219%0.188SC..EExtended strand (participates in β ladder)trans-63.7140170.6-19.832.2000111.4H196 G251 E252H196-P249 CarbonylContact O-C 3.55Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.27Å; P249-G251 PolarHBondContact O-N 2.89Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.45Å; P249-E252 WeakPolarHBondContact O-CB 3.07Å; P249-E252 PolarHBondContact O-N 2.88Å
250S95.3Very high97.8Very high57 Ų5733.4 Ų33.440%0.39918%0.184SC..THydrogen-bonded Turntrans-55.7126.7174.4-62.40000110.7D195 H196 E197D195-S250 PolarHBondContact O-OG 3.26Å; D195-S250 VanDerWaalsContact O-OG 3.07Å; H196-S250 PolarHBondContact O-N 2.96Å; H196-S250 PolarHBondContact O-OG 3.12Å; E197-S250 PolarHBondContact N-OG 3.39Å
251G95.1Very high97.8Very high67 Ų6737.2 Ų37.269%0.69120%0.202SC*.THydrogen-bonded Turntrans90-4.8-178.400000114.9P249 E253P249-G251 PolarHBondContact O-N 2.89Å; G251-E253 WeakPolarHBondContact CA-OE2 3.11Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 2.61Å
252E97.3Very high97.8Very high54 Ų5435.8 Ų35.825%0.25220%0.196SC..  trans-101.44.6175.4-66.1-160-162.500113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 2.69Å; R218-E252 IonicContact NE-OE2 3.5Å; R218-E252 IonicContact NH2-OE1 2.69Å; R218-E252 IonicContact NH2-OE2 3.84Å; R218-E252 PolarHBondContact NH2-OE2 2.92Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.45Å; P249-E252 WeakPolarHBondContact O-CB 3.07Å; P249-E252 PolarHBondContact O-N 2.88Å; E252-Q254 PolarHBondContact O-N 2.93Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.39Å; E252-R255 PolarHBondContact O-N 3.25Å; E252-R255 IonicContact OE1-NH1 2.87Å; E252-R255 IonicContact OE2-CZ 2.62Å; E252-R255 IonicContact OE2-NE 3.49Å; E252-R255 IonicContact OE2-NH1 3.14Å; E252-R255 PolarHBondContact OE2-NH1 3.33Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.49Å
253E96.9Very high97.7Very high19 Ų1941.7 Ų41.79%0.08922%0.224CC..G310 helixtrans-56.8-34.6-170.4-57.982.3-179.800112.5H190 L200 V248 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.81Å; L200-E253 HydrophobicContact CD1-CB 4.12Å; L200-E253 HydrophobicContact CD1-CG 4.49Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; G251-E253 WeakPolarHBondContact CA-OE2 3.11Å; G251-E253 VanDerWaalsContact N-CD 3.31Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 2.61Å; E253-R255 PolarHBondContact O-N 3.43Å; E253-Y256 PolarHBondContact O-N 3.38Å; E253-Y256 VanDerWaalsContact O-N 3.13Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.54Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.64Å; E253-W273 HydrophobicContact CG-CZ3 3.83Å
254Q96.8Very high97.6Very high107 Ų10741.4 Ų41.450%0.523%0.229SC..G310 helixtrans-70.6-16.2-179.6-64.7-58.3-45.700114.3E252 W273E252-Q254 PolarHBondContact O-N 2.93Å; E252-Q254 VanDerWaalsContact O-N 3.07Å; Q254-W273 PolarHBondContact NE2-O 3.11Å
255R97.8Very high97.6Very high97 Ų9742.7 Ų42.737%0.36624%0.235SC..G310 helixtrans-75.5-17.8173.4-63.4174.567.1-179.93.8111.8R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.17Å; R218-R255 HydrophobicContact CG-CB 4.35Å; D219-R255 PolarHBondContact N-O 2.73Å; D219-R255 IonicContact OD1-NE 3.65Å; D219-R255 PolarHBondContact OD1-NE 2.99Å; D219-R255 IonicContact OD2-CZ 3.32Å; D219-R255 IonicContact OD2-NE 2.8Å; D219-R255 PolarHBondContact OD2-NE 3.37Å; D219-R255 IonicContact OD2-NH2 3.31Å; D219-R255 PolarHBondContact OD2-NH2 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.32Å; E252-R255 WeakPolarHBondContact O-CB 3.39Å; E252-R255 PolarHBondContact O-N 3.25Å; E252-R255 IonicContact OE1-NH1 2.87Å; E252-R255 IonicContact OE2-CZ 2.62Å; E252-R255 IonicContact OE2-NE 3.49Å; E252-R255 IonicContact OE2-NH1 3.14Å; E252-R255 PolarHBondContact OE2-NH1 3.33Å; E253-R255 PolarHBondContact O-N 3.43Å
256Y98.3Very high97.5Very high9 Ų948.8 Ų48.84%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-97.2132.5-176.6-68.3-99.5000111.3Q217 R218 Q223 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.59Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.32Å; R218-Y256 HydrophobicContact CB-CD1 4.05Å; R218-Y256 HydrophobicContact CB-CE1 3.84Å; R218-Y256 WeakPolarHBondContact CD-OH 3.46Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CD2 4.45Å; R218-Y256 HydrophobicContact CG-CE1 4Å; R218-Y256 HydrophobicContact CG-CE2 4.04Å; Q223-Y256 HydrophobicContact CG-CE1 4.44Å; V246-Y256 HydrophobicContact CG2-CD1 4.02Å; V246-Y256 HydrophobicContact CG2-CE1 4.41Å; V248-Y256 HydrophobicContact CB-CD2 4.04Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.62Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.49Å; E253-Y256 PolarHBondContact O-N 3.38Å; E253-Y256 VanDerWaalsContact O-N 3.13Å
257T98.3Very high97.5Very high8 Ų856.4 Ų56.45%0.04931%0.308CS..EExtended strand (participates in β ladder)trans-125.6133.2174.844.30000110.9W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.18Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; Q217-T257 PolarHBondContact N-O 3.28Å; Q217-T257 PolarHBondContact O-N 3.28Å; T257-H259 WeakPolarHBondContact CB-NE2 2.88Å; T257-H259 PolarHBondContact OG1-NE2 3.09Å; T257-T270 HydrophobicContact CG2-CG2 3.8Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.35Å; T257-R272 HydrophobicContact CG2-CG 3.53Å
258C98.5Very high97.4Very high0 Ų056.6 Ų56.60%031%0.311CS..EExtended strand (participates in β ladder)trans-91.5131.1167.4175.10000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.4Å; C202-C258 WeakPolarHBondContact SG-CB 3.31Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.34Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.38Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4Å; W216-C258 HydrophobicContact CZ2-CB 4.04Å; W216-C258 HydrophobicContact CZ3-CB 4.06Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.23Å; C258-L271 HydrophobicContact CB-CB 4.26Å; C258-L271 PolarHBondContact N-O 3.32Å; C258-L271 PolarHBondContact O-N 2.78Å
259H98.4Very high97.5Very high35 Ų3559.4 Ų59.416%0.16233%0.325CS..EExtended strand (participates in β ladder)trans-111129.7177-64.3-108.1000109.7L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.23Å; T215-H259 PolarHBondContact N-O 3.12Å; T215-H259 PolarHBondContact O-N 3.31Å; Q217-H259 PolarHBondContact OE1-NE2 3.16Å; T257-H259 WeakPolarHBondContact CB-NE2 2.88Å; T257-H259 PolarHBondContact OG1-NE2 3.09Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.45Å; H259-T270 PolarHBondContact ND1-OG1 2.67Å
260V98.7Very high97.5Very high0 Ų061.2 Ų61.20%034%0.336CS..EExtended strand (participates in β ladder)trans-123.2123-177.7-173.70000109.7P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.89Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.37Å; T213-V260 WeakPolarHBondContact O-CA 3.45Å; L214-V260 HydrophobicContact CD1-CG1 4.15Å; L214-V260 HydrophobicContact CG-CG2 4.36Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; V260-P268 WeakPolarHBondContact O-CA 3.46Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.39Å; V260-L269 PolarHBondContact O-N 2.74Å; V260-L271 HydrophobicContact CG2-CD1 3.9Å
261Q98.6Very high97.6Very high106 Ų10660.2 Ų60.250%0.49533%0.326SS..EExtended strand (participates in β ladder)trans-119.6131.5173.9-51.6-177.115.700109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.43Å; T213-Q261 PolarHBondContact N-O 2.97Å; T213-Q261 PolarHBondContact O-N 3.15Å; Q261-P268 HydrophobicContact CG-CB 4.08Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
262H98.5Very high97.5Very high16 Ų1664.3 Ų64.37%0.07432%0.32CS..  trans-156.4145.7179.6-177.1-98.7000108.5D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.32Å; P184-H262 HydrophobicContact CG-CB 4.03Å; F207-H262 AromaticContact CD2-CD2 3.87Å; F207-H262 AromaticContact CD2-NE2 3.8Å; Y208-H262 PolarHBondContact O-CE1 3.48Å; P209-H262 PolarHBondContact O-NE2 2.85Å; E211-H262 PolarHBondContact O-CD2 2.99Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 3.35Å; H262-G264 PolarHBondContact O-N 3.01Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.09Å; H262-L265 PolarHBondContact O-N 2.91Å
263E96.5Very high97.2Very high145 Ų14568.8 Ų68.868%0.67834%0.335SS*.THydrogen-bonded Turntrans-59-31.7-178-175.9171.9-179.800112.8T181 L265T181-E263 HydrophobicContact CG2-CB 4.14Å; T181-E263 HydrophobicContact CG2-CG 4.32Å; E263-L265 PolarHBondContact O-N 3.03Å
264G96.3Very high97.2Very high20 Ų2071.3 Ų71.321%0.20635%0.347CS..THydrogen-bonded Turntrans-73.1-8.9177.500000114.6H262H262-G264 PolarHBondContact ND1-N 3.35Å; H262-G264 PolarHBondContact O-N 3.01Å
265L98Very high97.3Very high26 Ų2669.4 Ų69.414%0.13634%0.339CS..  trans-93.1127.1177.2-66.9170.8000109.9P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.42Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.47Å; P184-L265 HydrophobicContact CG-CG 4.24Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; H262-L265 HydrophobicContact CB-CD1 3.99Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.09Å; H262-L265 PolarHBondContact O-N 2.91Å; E263-L265 PolarHBondContact O-N 3.03Å; L265-K267 WeakPolarHBondContact CB-O 3.32Å; L265-K267 PolarHBondContact O-N 3.24Å; L265-L269 HydrophobicContact CD1-CD1 4.04Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P96.9Very high97.2Very high131 Ų13167.8 Ų67.885%0.85134%0.338SS*.SBendtrans-65.4-24.4177.427.1-34.7000112.5
267K97.2Very high97.2Very high164 Ų16471.3 Ų71.371%0.71336%0.355SS*.SBendtrans-148.4150.9173.2-62.4-175.1-177.6178.80109.1L265L265-K267 WeakPolarHBondContact CB-O 3.32Å; L265-K267 PolarHBondContact O-N 3.24Å
268P97.7Very high97.1Very high82 Ų8275.3 Ų75.353%0.53238%0.375SS..  trans-52.4143.6171.3-27.536.3000112.3V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.46Å; Q261-P268 HydrophobicContact CG-CB 4.08Å; Q261-P268 HydrophobicContact CG-CG 4.13Å
269L98.1Very high97Very high59 Ų5980.3 Ų80.331%0.30940%0.4SS..EExtended strand (participates in β ladder)trans-94.3144.5174.5-61.4177.3000110.3T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.2Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.45Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.39Å; V260-L269 PolarHBondContact O-N 2.74Å; L265-L269 HydrophobicContact CD1-CD1 4.04Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
270T98Very high96.9Very high84 Ų8483.5 Ų83.552%0.51542%0.416SS..EExtended strand (participates in β ladder)trans-122.3121.5170.1-58.70000108.5T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.8Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.23Å; H259-T270 PolarHBondContact ND1-OG1 2.67Å
271L96.8Very high96.8Very high35 Ų3589.9 Ų89.918%0.18345%0.449CS..EExtended strand (participates in β ladder)trans-117144.1-174.6-60.2150.1000109.5T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.14Å; M188-L271 HydrophobicContact CG-CB 4.42Å; M188-L271 HydrophobicContact SD-CB 3.91Å; T257-L271 CarbonylContact C-O 3.57Å; T257-L271 VanDerWaalsContact CA-O 3.29Å; T257-L271 WeakPolarHBondContact CA-O 3.35Å; C258-L271 HydrophobicContact CB-CB 4.26Å; C258-L271 PolarHBondContact N-O 3.32Å; C258-L271 PolarHBondContact O-N 2.78Å; V260-L271 HydrophobicContact CG2-CD1 3.9Å
272R94.9Very high96.6Very high154 Ų15488.6 Ų88.658%0.58145%0.445SS*.  trans-130.4160.9169.9-68.9-173.1176.4154.80.7108.7T257T257-R272 HydrophobicContact CG2-CG 3.53Å
273W90.5Very high96.4Very high147 Ų14795.2 Ų95.256%0.55748%0.478SS*.  trans-71.70173.7-177.548.4000110.9M188 H190 L200 E253 Q254M188-W273 VanDerWaalsContact CE-CA 3.45Å; M188-W273 HydrophobicContact CE-CB 3.46Å; M188-W273 VanDerWaalsContact CE-CB 3.46Å; M188-W273 HydrophobicContact CE-CG 4.46Å; H190-W273 HydrophobicContact CB-CD2 4.15Å; H190-W273 HydrophobicContact CB-CG 4.28Å; H190-W273 HydrophobicContact CB-CZ2 4.03Å; H190-W273 AromaticContact CG-CE2 3.71Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact ND1-CZ2 3.76Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CG 4.11Å; E253-W273 HydrophobicContact CB-CD2 4.48Å; E253-W273 HydrophobicContact CB-CE3 3.54Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.64Å; E253-W273 HydrophobicContact CG-CZ3 3.83Å; Q254-W273 PolarHBondContact NE2-O 3.11Å

Retrieved 273 of 273 residues in 275.4 ms (Link to these results)

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