A0A068ESS8_HUMAN Loading...

Truncated MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068ESS8, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 125 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
1S85.1Confident94.3Very high101 Ų10151.9 Ų51.971%0.70627%0.268SS*.  0137.90174.40000106.4T102S1-T102 WeakPolarHBondContact CA-O 3.4Å; S1-T102 WeakPolarHBondContact CB-O 3.43Å; S1-T102 PolarHBondContact OG-O 3.16Å
2H91.1Very high94.2Very high117 Ų11749.4 Ų49.454%0.54226%0.258SS..EExtended strand (participates in β ladder)trans-115.7153.3175.8-65.7-80.6000109.3D28 A101 T102H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.31Å; H2-D28 IonicContact CE1-OD2 3.83Å; H2-D28 IonicContact CG-OD2 2.71Å; H2-D28 IonicContact ND1-OD1 3.71Å; H2-D28 IonicContact ND1-OD2 3.68Å; H2-D28 PolarHBondContact ND1-OD2 2.78Å; H2-A101 CarbonylContact O-C 3.6Å; H2-A101 VanDerWaalsContact O-CA 3.32Å; H2-A101 WeakPolarHBondContact O-CA 3.23Å; H2-T102 PolarHBondContact O-N 3.33Å; H2-T102 PolarHBondContact O-OG1 3.49Å
3S92.9Very high94Very high13 Ų1351.3 Ų51.39%0.09126%0.26CS..EExtended strand (participates in β ladder)trans-139.4144.1176.465.40000113.4D28 R99 A100S3-D28 PolarHBondContact N-OD1 3.14Å; S3-D28 PolarHBondContact O-N 3.33Å; S3-R99 VanDerWaalsContact CB-NH2 3.29Å; S3-A100 CarbonylContact C-O 3.6Å; S3-A100 WeakPolarHBondContact CA-O 3.3Å; S3-A100 WeakPolarHBondContact CB-O 3.28Å
4M94.4Very high93.3Very high79 Ų7951.6 Ų51.639%0.38927%0.267SS..EExtended strand (participates in β ladder)trans-107.5133.5171.3-173.2173.866.400108.7Y6 Y26 V27 F32 R99 A100M4-Y6 HydrophobicContact CE-CE2 3.98Å; M4-Y6 HydrophobicContact CG-CD2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 3.83Å; M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; M4-V27 HydrophobicContact CG-CG2 4.46Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; M4-R99 VanDerWaalsContact O-CA 3.31Å; M4-R99 WeakPolarHBondContact O-CA 3.26Å; M4-A100 PolarHBondContact N-O 3.12Å; M4-A100 PolarHBondContact O-N 2.96Å
5R95.7Very high92.4Very high59 Ų5954.2 Ų54.222%0.22331%0.311CS..EExtended strand (participates in β ladder)trans-131.8130.7-178.8-70.4174.5-79.8178.6-4.8110.3F7 G25 Y26 D28 D29 Y98 R99R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.31Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; R5-Y26 PolarHBondContact N-O 2.79Å; R5-Y26 PolarHBondContact O-N 2.71Å; R5-D28 VanDerWaalsContact NH2-C 3.33Å; R5-D28 PolarHBondContact NH2-O 2.68Å; R5-D29 IonicContact CZ-OD1 3.66Å; R5-D29 IonicContact NH2-OD1 3.71Å; R5-D29 PolarHBondContact NH2-OD1 3.06Å; R5-Y98 CarbonylContact C-O 3.49Å; R5-Y98 VanDerWaalsContact CA-O 3.31Å; R5-Y98 WeakPolarHBondContact CA-O 3.44Å; R5-R99 HydrophobicContact CG-CB 4.16Å; R5-R99 HydrophobicContact CG-CG 3.86Å
6Y96Very high91.5Very high30 Ų3064.1 Ų64.112%0.11834%0.342CS..EExtended strand (participates in β ladder)trans-113.6131.5166.9-76.1-91.3000109.5M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 3.98Å; M4-Y6 HydrophobicContact CG-CD2 4.43Å; M4-Y6 HydrophobicContact CG-CE2 4.05Å; M4-Y6 HydrophobicContact SD-CE2 3.83Å; Y6-Y8 HydrophobicContact CD1-CE1 4.07Å; Y6-Y8 HydrophobicContact CG-CE1 4.35Å; Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 HydrophobicContact CE2-CZ 4.3Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; Y6-V33 HydrophobicContact CE1-CG2 3.82Å; Y6-M97 CarbonylContact O-C 3.57Å; Y6-M97 VanDerWaalsContact O-CA 3.28Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; Y6-Y98 PolarHBondContact N-O 3.09Å; Y6-Y98 PolarHBondContact O-N 2.96Å
7F96.6Very high91.1Very high73 Ų7364.1 Ų64.132%0.3236%0.361SS..EExtended strand (participates in β ladder)trans-115.9126.1172.9-58.9-96.5000109.1R5 A23 V24 Y26 M97R5-F7 HydrophobicContact CB-CD2 4.46Å; R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.31Å; F7-A23 WeakPolarHBondContact O-CA 3.32Å; F7-V24 HydrophobicContact CB-CG2 3.76Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.88Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CD2-CE2 4.3Å; F7-Y26 HydrophobicContact CE2-CD2 4.11Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.52Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 4.04Å
8Y96.9Very high91.1Very high23 Ų2366.1 Ų66.19%0.0937%0.367CS..EExtended strand (participates in β ladder)trans-113.2134.7174.8-54.5-27.2000108.4Y6 F21 I22 A23 H69 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.07Å; Y6-Y8 HydrophobicContact CG-CE1 4.35Å; Y8-F21 HydrophobicContact CD1-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CZ 4.04Å; Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.69Å; Y8-H69 AromaticContact CE2-CD2 3.87Å; Y8-H69 AromaticContact CE2-CG 3.94Å; Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; Y8-R96 PolarHBondContact N-O 2.96Å; Y8-R96 PolarHBondContact O-N 3.37Å; Y8-Y98 HydrophobicContact CD2-CD2 4.16Å; Y8-Y98 AromaticContact CD2-CE2 3.72Å; Y8-Y98 HydrophobicContact CD2-CE2 3.72Å; Y8-Y98 AromaticContact CE2-CD2 3.72Å; Y8-Y98 HydrophobicContact CE2-CD2 3.72Å; Y8-Y98 AromaticContact CE2-CE2 3.4Å; Y8-Y98 HydrophobicContact CE2-CE2 3.4Å
9T97Very high91.3Very high33 Ų3363.8 Ų63.820%0.20236%0.355CS..EExtended strand (participates in β ladder)trans-136.5124.2178.3-65.10000108.4V11 F21 I22 T93 V94 Q95T9-V11 HydrophobicContact CG2-CG2 3.97Å; T9-F21 WeakPolarHBondContact O-CA 3.31Å; T9-I22 PolarHBondContact N-O 2.75Å; T9-I22 PolarHBondContact O-N 2.77Å; T9-T93 HydrophobicContact CG2-CG2 4.01Å; T9-V94 CarbonylContact C-O 3.54Å; T9-V94 WeakPolarHBondContact CA-O 3.26Å; T9-Q95 HydrophobicContact CG2-CG 4.09Å; T9-Q95 PolarHBondContact OG1-NE2 3.21Å
10S96.3Very high91.5Very high1 Ų164.7 Ų64.71%0.00735%0.353CS..EExtended strand (participates in β ladder)trans-117.1132.8171.2-162.20000110.3R20 L77 T93 V94S10-R20 CarbonylContact C-O 3.5Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; S10-R20 PolarHBondContact OG-O 2.72Å; S10-L77 VanDerWaalsContact OG-CD1 3.31Å; S10-L77 WeakPolarHBondContact OG-CD1 3Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.43Å; S10-V94 PolarHBondContact N-O 2.94Å; S10-V94 PolarHBondContact O-N 3Å
11V95.4Very high91.8Very high42 Ų4261.6 Ų61.626%0.25534%0.336SS..EExtended strand (participates in β ladder)trans-126115.4-178.4-1730000108.5T9 P19 R20 H92 T93T9-V11 HydrophobicContact CG2-CG2 3.97Å; V11-P19 CarbonylContact O-C 3.53Å; V11-P19 VanDerWaalsContact O-CA 3.24Å; V11-P19 WeakPolarHBondContact O-CA 3.4Å; V11-P19 WeakPolarHBondContact O-CB 3.22Å; V11-R20 PolarHBondContact N-O 3.21Å; V11-R20 PolarHBondContact O-N 2.92Å; V11-H92 CarbonylContact C-O 3.59Å; V11-H92 WeakPolarHBondContact CA-O 3.36Å; V11-T93 HydrophobicContact CG2-CG2 4.02Å
12S93.4Very high92.5Very high22 Ų2258.5 Ų58.515%0.15431%0.311CS..  trans-67.1151.7172.871.30000110.4S91 H92S12-S91 PolarHBondContact O-OG 3.05Å; S12-S91 VanDerWaalsContact O-OG 3.07Å; S12-H92 PolarHBondContact N-O 3.45Å; S12-H92 PolarHBondContact OG-N 3.46Å; S12-H92 PolarHBondContact OG-O 3.08Å
13R91.4Very high92.8Very high74 Ų7453 Ų5328%0.27929%0.286SS..  trans-130.795.7-176-61.7168.1162.2166.8-10.5109.4G15 R16 R20 D38R13-G15 PolarHBondContact O-N 3.15Å; R13-R16 HydrophobicContact CB-CB 3.85Å; R13-R16 PolarHBondContact O-N 3.27Å; R13-R20 VanDerWaalsContact CZ-CB 3.47Å; R13-R20 VanDerWaalsContact NH2-CD 3.29Å; R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.08Å; R13-D38 IonicContact NH1-OD1 2.65Å; R13-D38 PolarHBondContact NH1-OD1 2.97Å; R13-D38 IonicContact NH1-OD2 2.73Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 2.68Å; R13-D38 IonicContact NH2-OD2 3.47Å; R13-D38 PolarHBondContact NH2-OD2 2.85Å
14P83.9Confident93.1Very high56 Ų5653.3 Ų53.336%0.36429%0.287SS..THydrogen-bonded Turntrans-50.3125.4177.1-27.635.4000110.8R16 A89 G90P14-R16 PolarHBondContact O-N 3.24Å; P14-A89 WeakPolarHBondContact CB-O 3.44Å; P14-A89 VanDerWaalsContact CG-O 3.26Å; P14-A89 WeakPolarHBondContact CG-O 3.21Å; P14-G90 VanDerWaalsContact CG-C 3.43Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å
15G79.7Confident93.2Very high90 Ų9049.5 Ų49.593%0.92827%0.269SS*.THydrogen-bonded Turntrans70.25.5179.100000116.6R13R13-G15 PolarHBondContact O-N 3.15Å
16R78.3Confident93.4Very high212 Ų21249.7 Ų49.780%0.827%0.27SS*.SBendtrans-12121.8-179.5-56.3-172.2175.6-163.1-1.1114.5R13 P14R13-R16 HydrophobicContact CB-CB 3.85Å; R13-R16 PolarHBondContact O-N 3.27Å; P14-R16 PolarHBondContact O-N 3.24Å
17G84.6Confident93.4Very high65 Ų6550.7 Ų50.767%0.6728%0.279SS*.SBendtrans78.6-129172.600000113.6
18E90.9Very high93.3Very high100 Ų10049.4 Ų49.447%0.46728%0.275SS..SBendtrans-65.9143.9-173.6-67.3-64.8155.900112.8R74E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 IonicContact OE1-CZ 3.64Å; E18-R74 IonicContact OE1-NE 3.83Å; E18-R74 IonicContact OE1-NH1 2.72Å; E18-R74 PolarHBondContact OE1-NH1 2.87Å; E18-R74 IonicContact OE1-NH2 3.62Å; E18-R74 PolarHBondContact OE1-NH2 3.4Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 3.29Å; E18-R74 IonicContact OE2-NE 3.42Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 2.99Å; E18-R74 PolarHBondContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 2.95Å
19P94.5Very high93.3Very high23 Ų2354.7 Ų54.715%0.14931%0.305CS..PPolyproline II helixtrans-58.2147.9172.5-22.934000112.4V11 R74 L77V11-P19 CarbonylContact O-C 3.53Å; V11-P19 VanDerWaalsContact O-CA 3.24Å; V11-P19 WeakPolarHBondContact O-CA 3.4Å; V11-P19 WeakPolarHBondContact O-CB 3.22Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.3Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.58Å
20R96.9Very high93.3Very high80 Ų8056.9 Ų56.930%0.30232%0.319SS..EExtended strand (participates in β ladder)trans-70.4139.1163.9-157.5-174.9-177162.1-6.3108.7S10 V11 R13 I22 D36 D38S10-R20 CarbonylContact C-O 3.5Å; S10-R20 WeakPolarHBondContact CA-O 3.42Å; S10-R20 PolarHBondContact OG-O 2.72Å; V11-R20 PolarHBondContact N-O 3.21Å; V11-R20 PolarHBondContact O-N 2.92Å; R13-R20 VanDerWaalsContact CZ-CB 3.47Å; R13-R20 VanDerWaalsContact NH2-CD 3.29Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; R20-D36 IonicContact CZ-OD1 3.15Å; R20-D36 IonicContact CZ-OD2 3.12Å; R20-D36 IonicContact NE-OD1 2.95Å; R20-D36 PolarHBondContact NE-OD1 2.77Å; R20-D36 VanDerWaalsContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 2.94Å; R20-D36 IonicContact NH2-OD1 2.71Å; R20-D36 PolarHBondContact NH2-OD1 2.92Å; R20-D36 IonicContact NH2-OD2 3.84Å; R20-D36 PolarHBondContact NH2-OD2 3.03Å; R20-D38 IonicContact CZ-OD2 3.68Å; R20-D38 IonicContact NE-OD2 2.85Å; R20-D38 PolarHBondContact NE-OD2 2.65Å
21F97.7Very high93.4Very high0 Ų059.3 Ų59.30%033%0.33CS..EExtended strand (participates in β ladder)trans-125.8128.8169.2-175.9-98.6000110.6Y8 T9 A23 F35 S37 V66 H69 S70 H73Y8-F21 HydrophobicContact CD1-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CZ 4.04Å; T9-F21 WeakPolarHBondContact O-CA 3.31Å; F21-A23 HydrophobicContact CE1-CB 3.98Å; F21-A23 HydrophobicContact CZ-CB 4.43Å; F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.34Å; F21-S37 PolarHBondContact N-OG 3.49Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 2.7Å; F21-V66 HydrophobicContact CE1-CG2 3.74Å; F21-H69 HydrophobicContact CZ-CB 3.98Å; F21-S70 VanDerWaalsContact CB-OG 3.23Å; F21-S70 WeakPolarHBondContact CB-OG 3.31Å; F21-S70 WeakPolarHBondContact CG-OG 3.31Å; F21-H73 HydrophobicContact CD2-CB 4.08Å; F21-H73 HydrophobicContact CE2-CB 4.01Å; F21-H73 AromaticContact CE2-CD2 3.95Å; F21-H73 AromaticContact CE2-CG 3.63Å; F21-H73 AromaticContact CE2-ND1 3.68Å
22I98.3Very high93.5Very high37 Ų3757.6 Ų57.619%0.1932%0.319CS..EExtended strand (participates in β ladder)trans-124.6131.9176.3-58.4173.2000108Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.58Å; Y8-I22 WeakPolarHBondContact CA-O 3.34Å; T9-I22 PolarHBondContact N-O 2.75Å; T9-I22 PolarHBondContact O-N 2.77Å; R20-I22 HydrophobicContact CG-CG1 4.39Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å
23A98.3Very high93.8Very high1 Ų156.6 Ų56.61%0.00831%0.312CS..EExtended strand (participates in β ladder)trans-121.6137167.800000110.1F7 Y8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.32Å; Y8-A23 HydrophobicContact CD1-CB 3.43Å; Y8-A23 VanDerWaalsContact CD1-CB 3.43Å; Y8-A23 HydrophobicContact CE1-CB 3.69Å; F21-A23 HydrophobicContact CE1-CB 3.98Å; F21-A23 HydrophobicContact CZ-CB 4.43Å; A23-R34 CarbonylContact O-C 3.54Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; A23-F35 HydrophobicContact CB-CB 4.18Å; A23-F35 PolarHBondContact N-O 3.36Å; A23-F35 PolarHBondContact O-N 2.86Å; A23-V66 HydrophobicContact CB-CG2 3.53Å
24V98.5Very high94.1Very high19 Ų1955.9 Ų55.912%0.11531%0.309CS..EExtended strand (participates in β ladder)trans-133.7138.2174.7-65.20000110Y6 F7 I22 Y26 R34Y6-V24 CarbonylContact C-O 3.51Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.76Å; F7-V24 HydrophobicContact CD2-CG2 4.24Å; F7-V24 HydrophobicContact CG-CG2 4.44Å; F7-V24 PolarHBondContact N-O 2.83Å; F7-V24 PolarHBondContact O-N 2.88Å; I22-V24 HydrophobicContact CG2-CG1 4.18Å; V24-Y26 HydrophobicContact CB-CE2 4Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.73Å; V24-R34 HydrophobicContact CG1-CG 4.18Å
25G97.9Very high94.8Very high0 Ų053.4 Ų53.40%029%0.293CS..EExtended strand (participates in β ladder)trans-115.9137.4176.900000111.1R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.49Å; G25-Q31 WeakPolarHBondContact O-CA 3.31Å; G25-Q31 WeakPolarHBondContact O-CG 3.28Å; G25-F32 VanDerWaalsContact O-CD1 3.22Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 3.25Å; G25-V33 PolarHBondContact N-O 2.96Å
26Y98Very high95.7Very high63 Ų6350.1 Ų50.125%0.24725%0.254CS..EExtended strand (participates in β ladder)trans-125.8139.1177.4-70-99000110.7M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.56Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.23Å; R5-Y26 PolarHBondContact N-O 2.79Å; R5-Y26 PolarHBondContact O-N 2.71Å; F7-Y26 HydrophobicContact CD2-CD2 4.07Å; F7-Y26 HydrophobicContact CD2-CE2 4.3Å; F7-Y26 HydrophobicContact CE2-CD2 4.11Å; V24-Y26 HydrophobicContact CB-CE2 4Å; V24-Y26 HydrophobicContact CG2-CD2 4.42Å; V24-Y26 HydrophobicContact CG2-CE2 3.73Å; Y26-T30 VanDerWaalsContact CA-O 3.3Å; Y26-T30 WeakPolarHBondContact CA-O 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 3.93Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.14Å; Y26-Q31 HydrophobicContact CE2-CB 4.48Å; Y26-Q31 HydrophobicContact CE2-CG 4.22Å
27V96.6Very high96.6Very high50 Ų5040.9 Ų40.930%0.30322%0.222SC..EExtended strand (participates in β ladder)trans-108.5120158.2176.30000106.4M4 D29 T30 F32 W50M4-V27 HydrophobicContact CG-CG2 4.46Å; V27-D29 PolarHBondContact O-N 3.32Å; V27-T30 PolarHBondContact N-O 3.21Å; V27-T30 PolarHBondContact O-N 3.11Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.49Å; V27-F32 HydrophobicContact CG2-CZ 4.49Å; V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.24Å
28D94.9Very high97.2Very high46 Ų4641.7 Ų41.725%0.24621%0.211CC..THydrogen-bonded Turntrans47.6-121.2-163.2-58.1-41.5000109.5H2 S3 R5H2-D28 VanDerWaalsContact CA-OD1 3.23Å; H2-D28 WeakPolarHBondContact CA-OD1 3.31Å; H2-D28 IonicContact CE1-OD2 3.83Å; H2-D28 IonicContact CG-OD2 2.71Å; H2-D28 IonicContact ND1-OD1 3.71Å; H2-D28 IonicContact ND1-OD2 3.68Å; H2-D28 PolarHBondContact ND1-OD2 2.78Å; S3-D28 PolarHBondContact N-OD1 3.14Å; S3-D28 PolarHBondContact O-N 3.33Å; R5-D28 VanDerWaalsContact NH2-C 3.33Å; R5-D28 PolarHBondContact NH2-O 2.68Å
29D96.1Very high97.5Very high135 Ų13538.3 Ų38.372%0.72220%0.2SC*.THydrogen-bonded Turntrans-100.48.4-179.9-58.2-46.6000113.2R5 V27R5-D29 IonicContact CZ-OD1 3.66Å; R5-D29 IonicContact NH2-OD1 3.71Å; R5-D29 PolarHBondContact NH2-OD1 3.06Å; V27-D29 PolarHBondContact O-N 3.32Å
30T97.9Very high97.6Very high79 Ų7942.5 Ų42.549%0.48524%0.237SC..EExtended strand (participates in β ladder)trans-98.5117.8178.8-55.50000110.6Y26 V27 A48Y26-T30 VanDerWaalsContact CA-O 3.3Å; Y26-T30 WeakPolarHBondContact CA-O 3.49Å; V27-T30 PolarHBondContact N-O 3.21Å; V27-T30 PolarHBondContact O-N 3.11Å; T30-A48 HydrophobicContact CG2-CB 4.49Å
31Q98.3Very high97.4Very high51 Ų5140.9 Ų40.924%0.23824%0.237CC..EExtended strand (participates in β ladder)trans-68.2133.3171.8-166.5-178.9-5.800109.9G25 Y26 V33 R47G25-Q31 WeakPolarHBondContact O-CA 3.31Å; G25-Q31 WeakPolarHBondContact O-CG 3.28Å; Y26-Q31 HydrophobicContact CD1-CB 3.93Å; Y26-Q31 HydrophobicContact CE1-CB 3.52Å; Y26-Q31 HydrophobicContact CE1-CG 4.14Å; Y26-Q31 HydrophobicContact CE2-CB 4.48Å; Y26-Q31 HydrophobicContact CE2-CG 4.22Å; Q31-V33 PolarHBondContact NE2-O 3.06Å; Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.4Å
32F98.3Very high97.3Very high6 Ų645.3 Ų45.33%0.02626%0.258CS..EExtended strand (participates in β ladder)trans-124.1-22.6-179.576.2-81.9000114.4M4 Y6 G25 V27 R47 A48 W50 I51M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.29Å; Y6-F32 HydrophobicContact CE1-CZ 4.34Å; Y6-F32 HydrophobicContact CE2-CZ 4.3Å; Y6-F32 AromaticContact CZ-CZ 3.75Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.33Å; G25-F32 VanDerWaalsContact O-CD1 3.22Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 3.25Å; V27-F32 HydrophobicContact CG2-CD1 3.87Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.49Å; V27-F32 HydrophobicContact CG2-CZ 4.49Å; F32-R47 PolarHBondContact O-N 3.08Å; F32-A48 HydrophobicContact CB-CB 4.3Å; F32-W50 HydrophobicContact CB-CH2 3.29Å; F32-W50 HydrophobicContact CB-CZ2 3.16Å; F32-W50 HydrophobicContact CB-CZ3 4.27Å; F32-W50 HydrophobicContact CD1-CH2 4.13Å; F32-W50 HydrophobicContact CD1-CZ2 4.44Å; F32-W50 AromaticContact CD2-CH2 3.5Å; F32-W50 HydrophobicContact CD2-CH2 3.5Å; F32-W50 VanDerWaalsContact CD2-CH2 3.5Å; F32-W50 HydrophobicContact CD2-CZ2 4.3Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 HydrophobicContact CE2-CH2 4.33Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 AromaticContact CG-CZ2 3.77Å; F32-W50 HydrophobicContact CG-CZ2 3.77Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; F32-I51 HydrophobicContact CD2-CD1 4.18Å; F32-I51 HydrophobicContact CD2-CG1 4.18Å; F32-I51 HydrophobicContact CE2-CD1 4.49Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.26Å
33V98.5Very high97.3Very high1 Ų150.3 Ų50.31%0.00628%0.275CS..EExtended strand (participates in β ladder)trans-139.3153.5174.7-71.10000112.6Y6 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.82Å; G25-V33 PolarHBondContact N-O 2.96Å; Q31-V33 PolarHBondContact NE2-O 3.06Å; V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.21Å; V33-M44 HydrophobicContact CG1-SD 4.5Å; V33-M44 HydrophobicContact CG2-SD 4.14Å; V33-E45 CarbonylContact C-O 3.53Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; V33-I51 HydrophobicContact CG1-CG1 4.47Å; V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å
34R98.5Very high97.3Very high60 Ų6050.8 Ų50.823%0.22628%0.277CS..EExtended strand (participates in β ladder)trans-144.8142.5172.7-176.8175.5173.1865111.5A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.54Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.34Å; V24-R34 HydrophobicContact CG1-CG 4.18Å; R34-D36 IonicContact CZ-OD2 3.87Å; R34-D36 IonicContact NH2-OD2 2.77Å; R34-D36 PolarHBondContact NH2-OD2 2.93Å; R34-M44 VanDerWaalsContact C-SD 3.5Å; R34-E45 PolarHBondContact N-O 2.83Å; R34-E45 PolarHBondContact O-N 3.25Å; R34-R47 HydrophobicContact CB-CG 3.79Å
35F98.7Very high97.3Very high4 Ų452.6 Ų52.62%0.01828%0.284CS..EExtended strand (participates in β ladder)trans-125.9142.2162.1176.6-87.4000109.3F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.87Å; F21-F35 HydrophobicContact CD1-CD1 3.87Å; F21-F35 AromaticContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CD1-CE1 3.93Å; F21-F35 HydrophobicContact CE1-CD1 4.34Å; I22-F35 WeakPolarHBondContact CA-O 3.42Å; A23-F35 HydrophobicContact CB-CB 4.18Å; A23-F35 PolarHBondContact N-O 3.36Å; A23-F35 PolarHBondContact O-N 2.86Å; F35-Q42 WeakPolarHBondContact CE2-O 3.37Å; F35-R43 WeakPolarHBondContact CD2-O 3.31Å; F35-M44 HydrophobicContact CB-CE 4.29Å; F35-M44 HydrophobicContact CB-SD 4.01Å; F35-V66 HydrophobicContact CB-CB 4.48Å; F35-V66 HydrophobicContact CB-CG1 4.04Å; F35-V66 HydrophobicContact CB-CG2 3.67Å; F35-V66 HydrophobicContact CD1-CG1 4.31Å; F35-V66 HydrophobicContact CD1-CG2 3.89Å; F35-V66 HydrophobicContact CD2-CB 4.49Å; F35-V66 HydrophobicContact CD2-CG1 3.34Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.78Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.64Å; F35-V66 HydrophobicContact CG-CG2 3.7Å; F35-V66 HydrophobicContact CZ-CG1 4.44Å; F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.25Å
36D98.4Very high97.3Very high20 Ų2054.9 Ų54.911%0.10730%0.299CS..EExtended strand (participates in β ladder)trans-137122.4172.5-161.4-31.6000108.8R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.15Å; R20-D36 IonicContact CZ-OD2 3.12Å; R20-D36 IonicContact NE-OD1 2.95Å; R20-D36 PolarHBondContact NE-OD1 2.77Å; R20-D36 VanDerWaalsContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 2.94Å; R20-D36 IonicContact NH2-OD1 2.71Å; R20-D36 PolarHBondContact NH2-OD1 2.92Å; R20-D36 IonicContact NH2-OD2 3.84Å; R20-D36 PolarHBondContact NH2-OD2 3.03Å; R34-D36 IonicContact CZ-OD2 3.87Å; R34-D36 IonicContact NH2-OD2 2.77Å; R34-D36 PolarHBondContact NH2-OD2 2.93Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 2.85Å; D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 2.92Å; D36-A39 VanDerWaalsContact O-N 3.08Å
37S97.4Very high97.3Very high19 Ų1957.6 Ų57.613%0.13331%0.309CS..THydrogen-bonded Turntrans-63.8-23.6-178.764.40000113.1F21 Q42F21-S37 PolarHBondContact N-OG 3.49Å; F21-S37 PolarHBondContact O-N 2.9Å; F21-S37 PolarHBondContact O-OG 2.7Å; S37-Q42 PolarHBondContact O-NE2 2.87Å
38D96.4Very high97.4Very high81 Ų8155.5 Ų55.543%0.43330%0.297SS..THydrogen-bonded Turntrans-85.1-11.9178.3-69.3-4.4000112.6R13 R20 D36R13-D38 IonicContact CZ-OD1 3.69Å; R13-D38 IonicContact CZ-OD2 3.08Å; R13-D38 IonicContact NH1-OD1 2.65Å; R13-D38 PolarHBondContact NH1-OD1 2.97Å; R13-D38 IonicContact NH1-OD2 2.73Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 2.68Å; R13-D38 IonicContact NH2-OD2 3.47Å; R13-D38 PolarHBondContact NH2-OD2 2.85Å; R20-D38 IonicContact CZ-OD2 3.68Å; R20-D38 IonicContact NE-OD2 2.85Å; R20-D38 PolarHBondContact NE-OD2 2.65Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 2.85Å
39A96.8Very high97.5Very high29 Ų2958.4 Ų58.424%0.2432%0.318CS..SBendtrans-71.1141.4178.400000110.5D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.12Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 2.92Å; D36-A39 VanDerWaalsContact O-N 3.08Å; A39-S41 PolarHBondContact O-N 3.42Å; A39-Q42 WeakPolarHBondContact O-CG 3.39Å; A39-Q42 PolarHBondContact O-N 3.27Å; A39-Q42 VanDerWaalsContact O-N 3.08Å
40A96.4Very high97.6Very high112 Ų11257.4 Ų57.493%0.92630%0.304SS*.THydrogen-bonded Turntrans-60.3-31.3-179.900000113.3Q42A40-Q42 VanDerWaalsContact C-N 3.32Å
41S94.3Very high97.5Very high45 Ų4554 Ų5432%0.31528%0.283SS..THydrogen-bonded Turntrans-67.7-34.2178.362.20000112.1A39 R43 E45A39-S41 PolarHBondContact O-N 3.42Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 3.47Å; S41-R43 VanDerWaalsContact O-N 3.1Å; S41-E45 PolarHBondContact OG-OE1 3.22Å
42Q95.6Very high97.4Very high94 Ų9457.5 Ų57.544%0.43930%0.3SS..  trans37.846.2-167.6-59.7-168.6-53.800112.2F35 S37 A39 A40 K67F35-Q42 WeakPolarHBondContact CE2-O 3.37Å; S37-Q42 PolarHBondContact O-NE2 2.87Å; A39-Q42 WeakPolarHBondContact O-CG 3.39Å; A39-Q42 PolarHBondContact O-N 3.27Å; A39-Q42 VanDerWaalsContact O-N 3.08Å; A40-Q42 VanDerWaalsContact C-N 3.32Å; Q42-K67 WeakPolarHBondContact O-CE 3.45Å; Q42-K67 PolarHBondContact O-NZ 2.72Å
43R97.9Very high97.4Very high142 Ų14264.9 Ų64.954%0.53633%0.334SS..SBendtrans-125.2158.6179.2-81.2-174169.1103-3.9110.7F35 S41 T63F35-R43 WeakPolarHBondContact CD2-O 3.31Å; S41-R43 WeakPolarHBondContact O-CG 3.39Å; S41-R43 PolarHBondContact O-N 3.47Å; S41-R43 VanDerWaalsContact O-N 3.1Å; R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.05Å
44M98.3Very high97.4Very high11 Ų1168.3 Ų68.35%0.05435%0.35CS..  trans-69.7129.9166.3-171.366.378.600108.5V33 R34 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.09Å; V33-M44 HydrophobicContact CB-SD 3.74Å; V33-M44 HydrophobicContact CG1-CG 4.21Å; V33-M44 HydrophobicContact CG1-SD 4.5Å; V33-M44 HydrophobicContact CG2-SD 4.14Å; R34-M44 VanDerWaalsContact C-SD 3.5Å; F35-M44 HydrophobicContact CB-CE 4.29Å; F35-M44 HydrophobicContact CB-SD 4.01Å; M44-W59 HydrophobicContact CB-CE3 4.31Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.04Å; M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CG-CB 4.09Å; M44-T63 PolarHBondContact N-OG1 3.08Å; M44-V66 HydrophobicContact CE-CB 3.75Å; M44-V66 HydrophobicContact CE-CG1 3.99Å; M44-V66 HydrophobicContact CE-CG2 3.89Å
45E98.1Very high97.3Very high56 Ų5667.1 Ų67.126%0.26236%0.356SS..EExtended strand (participates in β ladder)trans-118.2140.6-174.6-67.3174.2172.900111.1V33 R34 S41 R47V33-E45 CarbonylContact C-O 3.53Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.4Å; R34-E45 PolarHBondContact N-O 2.83Å; R34-E45 PolarHBondContact O-N 3.25Å; S41-E45 PolarHBondContact OG-OE1 3.22Å; E45-R47 IonicContact OE2-CZ 3.86Å; E45-R47 IonicContact OE2-NH2 2.83Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
46P98.1Very high97.3Very high49 Ų4971.7 Ų71.732%0.31839%0.386SS..EExtended strand (participates in β ladder)trans-65.5146.8172.829.5-35.4000110.9I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 4Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å
47R98.4Very high97.2Very high119 Ų11979.1 Ų79.145%0.44942%0.42SS..  trans-131.13.4175.7-60.5-65.2169.7170.3-2.2113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.14Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; F32-R47 PolarHBondContact O-N 3.08Å; R34-R47 HydrophobicContact CB-CG 3.79Å; E45-R47 IonicContact OE2-CZ 3.86Å; E45-R47 IonicContact OE2-NH2 2.83Å; E45-R47 PolarHBondContact OE2-NH2 2.82Å
48A97.8Very high97.3Very high6 Ų681 Ų815%0.0543%0.425CS..SBendtrans-143.5146.3172.900000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.49Å; F32-A48 HydrophobicContact CB-CB 4.3Å; A48-W50 HydrophobicContact CB-CD2 4.41Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.41Å; A48-W50 VanDerWaalsContact CB-NE1 3.28Å; A48-W50 PolarHBondContact O-N 3.03Å; A48-W50 VanDerWaalsContact O-N 3.15Å; A48-I51 VanDerWaalsContact O-CG2 3.28Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.01Å
49P97.8Very high97.4Very high108 Ų10879 Ų7970%0.70141%0.412SS*.G310 helixtrans-59.4-32.2-174.2-26.534.7000114.3I51 E52P49-I51 VanDerWaalsContact C-N 3.29Å; P49-I51 PolarHBondContact O-N 3.23Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.41Å
50W96.7Very high97.4Very high114 Ų11481.5 Ų81.543%0.43242%0.42SS..G310 helixtrans-71.8-18.6-175.256.5-101.8000114.2V27 F32 A48 Q53V27-W50 HydrophobicContact CB-CZ2 4.4Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.24Å; F32-W50 HydrophobicContact CB-CH2 3.29Å; F32-W50 HydrophobicContact CB-CZ2 3.16Å; F32-W50 HydrophobicContact CB-CZ3 4.27Å; F32-W50 HydrophobicContact CD1-CH2 4.13Å; F32-W50 HydrophobicContact CD1-CZ2 4.44Å; F32-W50 AromaticContact CD2-CH2 3.5Å; F32-W50 HydrophobicContact CD2-CH2 3.5Å; F32-W50 VanDerWaalsContact CD2-CH2 3.5Å; F32-W50 HydrophobicContact CD2-CZ2 4.3Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 HydrophobicContact CE2-CH2 4.33Å; F32-W50 AromaticContact CG-CH2 3.39Å; F32-W50 HydrophobicContact CG-CH2 3.39Å; F32-W50 AromaticContact CG-CZ2 3.77Å; F32-W50 HydrophobicContact CG-CZ2 3.77Å; F32-W50 HydrophobicContact CG-CZ3 4.35Å; A48-W50 HydrophobicContact CB-CD2 4.41Å; A48-W50 HydrophobicContact CB-CG 4.37Å; A48-W50 HydrophobicContact CB-CZ2 4.41Å; A48-W50 VanDerWaalsContact CB-NE1 3.28Å; A48-W50 PolarHBondContact O-N 3.03Å; A48-W50 VanDerWaalsContact O-N 3.15Å; W50-Q53 WeakPolarHBondContact O-CG 3.42Å
51I97.8Very high97.5Very high7 Ų777.1 Ų77.14%0.03639%0.386CS..G310 helixtrans-89.4-16.4176.1-162.272.5000111.6F32 V33 P46 A48 P49 Q53 E54 Y58 W59F32-I51 HydrophobicContact CD2-CD1 4.18Å; F32-I51 HydrophobicContact CD2-CG1 4.18Å; F32-I51 HydrophobicContact CE2-CD1 4.49Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.26Å; V33-I51 HydrophobicContact CG1-CG1 4.47Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 VanDerWaalsContact O-CG2 3.28Å; A48-I51 WeakPolarHBondContact O-CG2 3.39Å; A48-I51 PolarHBondContact O-N 3.01Å; P49-I51 VanDerWaalsContact C-N 3.29Å; P49-I51 PolarHBondContact O-N 3.23Å; I51-Q53 PolarHBondContact O-N 3.21Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.07Å; I51-E54 WeakPolarHBondContact O-CB 3.03Å; I51-E54 WeakPolarHBondContact O-CG 3.25Å; I51-E54 PolarHBondContact O-N 3.09Å; I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 3.9Å; I51-W59 HydrophobicContact CG2-CZ2 4.27Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å
52E96.2Very high97.7Very high125 Ų12576 Ų7658%0.58438%0.376SS*.THydrogen-bonded Turntrans-64.7-19.4-179.1-65.2177.9-161.800113.1P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.75Å; P46-E52 HydrophobicContact CG-CG 4Å; P49-E52 WeakPolarHBondContact O-CB 3.43Å; P49-E52 PolarHBondContact O-N 3.41Å; E52-E54 PolarHBondContact O-N 3.15Å
53Q97.4Very high97.8Very high160 Ų16072 Ų7275%0.74836%0.358SS*.THydrogen-bonded Turntrans-68.1-15.9174.573.1-176.634.600113.6W50 I51W50-Q53 WeakPolarHBondContact O-CG 3.42Å; I51-Q53 PolarHBondContact O-N 3.21Å; I51-Q53 VanDerWaalsContact O-N 3.14Å
54E97.9Very high97.9Very high74 Ų7473.9 Ų73.935%0.34637%0.365SS..SBendtrans-67.4140179.8-68.7-62.6158.200111.6I51 E52 Y58 W59I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.07Å; I51-E54 WeakPolarHBondContact O-CB 3.03Å; I51-E54 WeakPolarHBondContact O-CG 3.25Å; I51-E54 PolarHBondContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.15Å; E54-Y58 HydrophobicContact CB-CD1 3.57Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 3.88Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.11Å; E54-Y58 HydrophobicContact CG-CG 4.03Å; E54-W59 HydrophobicContact CB-CZ2 4.33Å; E54-W59 PolarHBondContact O-NE1 3.32Å
55G97.6Very high97.8Very high34 Ų3478.8 Ų78.835%0.35139%0.386SS..  trans-75.8169-176.300000114.2E57 Y58 W59G55-E57 PolarHBondContact O-N 3.08Å; G55-E57 VanDerWaalsContact O-N 3.15Å; G55-Y58 WeakPolarHBondContact O-CB 3.23Å; G55-Y58 PolarHBondContact O-N 2.68Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.45Å
56P97.2Very high97.8Very high101 Ų10176.3 Ų76.366%0.65638%0.375SS*.Hα-helixtrans-54.5-35.5179.7-26.635000114.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 3.42Å; P56-W59 PolarHBondContact O-N 3.43Å; P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 3.11Å
57E98.1Very high97.8Very high175 Ų17578.6 Ų78.682%0.81838%0.38SS*.Hα-helixtrans-61.8-38.5179.4-63178.7176.600112.6G55 G61G55-E57 PolarHBondContact O-N 3.08Å; G55-E57 VanDerWaalsContact O-N 3.15Å; E57-G61 PolarHBondContact O-N 3.32Å
58Y97.7Very high97.8Very high60 Ų6075.7 Ų75.724%0.23538%0.381CS..Hα-helixtrans-62.9-51.4174.3173.6-92.5000110.2I51 E54 G55 P56 D60 G61 E62I51-Y58 HydrophobicContact CD1-CE1 4.23Å; I51-Y58 HydrophobicContact CG1-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CD1 3.57Å; E54-Y58 HydrophobicContact CB-CE1 4.22Å; E54-Y58 HydrophobicContact CB-CG 3.83Å; E54-Y58 HydrophobicContact CG-CD1 3.88Å; E54-Y58 HydrophobicContact CG-CD2 4.39Å; E54-Y58 HydrophobicContact CG-CE1 4.11Å; E54-Y58 HydrophobicContact CG-CG 4.03Å; G55-Y58 WeakPolarHBondContact O-CB 3.23Å; G55-Y58 PolarHBondContact O-N 2.68Å; G55-Y58 VanDerWaalsContact O-N 3.09Å; P56-Y58 VanDerWaalsContact C-N 3.32Å; P56-Y58 PolarHBondContact O-N 3.42Å; Y58-D60 PolarHBondContact O-N 2.84Å; Y58-G61 PolarHBondContact O-N 3.06Å; Y58-E62 HydrophobicContact CD1-CG 4.27Å; Y58-E62 HydrophobicContact CD2-CG 4.37Å; Y58-E62 HydrophobicContact CE1-CG 3.85Å; Y58-E62 HydrophobicContact CE2-CG 3.96Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 2.86Å
59W98.4Very high97.7Very high39 Ų3977.9 Ų77.915%0.14839%0.39CS..Hα-helixtrans-64.5-39.7-177.4-66.1113.9000113.3V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.1Å; V33-W59 HydrophobicContact CG1-CZ3 3.92Å; M44-W59 HydrophobicContact CB-CE3 4.31Å; M44-W59 HydrophobicContact CG-CE3 4.26Å; M44-W59 HydrophobicContact CG-CZ3 4.04Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 3.93Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.35Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.77Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 3.9Å; I51-W59 HydrophobicContact CG2-CZ2 4.27Å; I51-W59 WeakPolarHBondContact O-CZ2 3.43Å; E54-W59 HydrophobicContact CB-CZ2 4.33Å; E54-W59 PolarHBondContact O-NE1 3.32Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.45Å; P56-W59 PolarHBondContact O-N 3.43Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 3.35Å
60D98.3Very high97.6Very high80 Ų8074 Ų7443%0.42837%0.366SS..Hα-helixtrans-67.4-39.6174.7-78.4-19.9000111.4P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.27Å; P56-D60 PolarHBondContact O-N 3.11Å; Y58-D60 PolarHBondContact O-N 2.84Å; D60-R64 WeakPolarHBondContact O-CB 3.08Å; D60-R64 PolarHBondContact O-N 3.43Å
61G98.5Very high97.6Very high20 Ų2073.4 Ų73.421%0.20637%0.368CS..Hα-helixtrans-61.4-51.6174.300000112.5E57 Y58 T63 R64 K65E57-G61 PolarHBondContact O-N 3.32Å; Y58-G61 PolarHBondContact O-N 3.06Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.14Å; G61-R64 PolarHBondContact O-N 3.35Å; G61-K65 WeakPolarHBondContact O-CG 3.3Å; G61-K65 PolarHBondContact O-N 2.81Å
62E98.1Very high97.5Very high23 Ų2376.1 Ų76.111%0.10739%0.385CS..Hα-helixtrans-64.7-39.1178.3-70.3-56.8106.900111.7M44 Y58 R64 K65 V66M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CG-CB 4.09Å; Y58-E62 HydrophobicContact CD1-CG 4.27Å; Y58-E62 HydrophobicContact CD2-CG 4.37Å; Y58-E62 HydrophobicContact CE1-CG 3.85Å; Y58-E62 HydrophobicContact CE2-CG 3.96Å; Y58-E62 WeakPolarHBondContact O-CG 3.34Å; Y58-E62 PolarHBondContact O-N 2.86Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.84Å; E62-K65 PolarHBondContact O-N 3.07Å; E62-K65 WeakPolarHBondContact OE1-CD 3.43Å; E62-K65 IonicContact OE1-NZ 3.85Å; E62-K65 PolarHBondContact OE1-NZ 2.81Å; E62-V66 WeakPolarHBondContact O-CB 3.42Å; E62-V66 WeakPolarHBondContact O-CG1 3.24Å; E62-V66 PolarHBondContact O-N 2.8Å
63T98.4Very high97.4Very high10 Ų1070.2 Ų70.26%0.06136%0.358CS..Hα-helixtrans-60.7-42.7173.4-64.30000111.6R43 M44 W59 G61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.46Å; R43-T63 HydrophobicContact CG-CG2 4.05Å; M44-T63 PolarHBondContact N-OG1 3.08Å; W59-T63 WeakPolarHBondContact O-CB 3.44Å; W59-T63 PolarHBondContact O-N 2.84Å; W59-T63 PolarHBondContact O-OG1 3.35Å; G61-T63 VanDerWaalsContact C-N 3.34Å; G61-T63 PolarHBondContact O-N 3.14Å; T63-V66 WeakPolarHBondContact O-CG1 3.23Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CB 3.44Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 2.9Å; T63-K67 VanDerWaalsContact O-N 3.08Å
64R98.5Very high97.3Very high180 Ų18067.6 Ų67.668%0.67934%0.341SS*.Hα-helixtrans-64.8-45.4178.1-171-177.7-61.4128.24111.5D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.08Å; D60-R64 PolarHBondContact O-N 3.43Å; G61-R64 PolarHBondContact O-N 3.35Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.84Å; R64-K67 PolarHBondContact O-N 3.44Å; R64-A68 PolarHBondContact O-N 2.86Å
65K97.4Very high97.1Very high115 Ų11567.8 Ų67.850%0.535%0.347SS..Hα-helixtrans-62.1-46.1178.4-68.7174.2-164.2162.70111.8G61 E62 K67 A68 H69G61-K65 WeakPolarHBondContact O-CG 3.3Å; G61-K65 PolarHBondContact O-N 2.81Å; E62-K65 PolarHBondContact O-N 3.07Å; E62-K65 WeakPolarHBondContact OE1-CD 3.43Å; E62-K65 IonicContact OE1-NZ 3.85Å; E62-K65 PolarHBondContact OE1-NZ 2.81Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.86Å; K65-A68 WeakPolarHBondContact O-CB 3.33Å; K65-A68 PolarHBondContact O-N 3.25Å; K65-H69 PolarHBondContact O-CD2 3.37Å; K65-H69 PolarHBondContact O-N 2.89Å
66V97.6Very high96.9Very high3 Ų368.4 Ų68.42%0.01834%0.342CS..Hα-helixtrans-68.5-33.7-178.175.50000112.2F21 A23 F35 M44 E62 T63 H69 S70F21-V66 HydrophobicContact CE1-CG2 3.74Å; A23-V66 HydrophobicContact CB-CG2 3.53Å; F35-V66 HydrophobicContact CB-CB 4.48Å; F35-V66 HydrophobicContact CB-CG1 4.04Å; F35-V66 HydrophobicContact CB-CG2 3.67Å; F35-V66 HydrophobicContact CD1-CG1 4.31Å; F35-V66 HydrophobicContact CD1-CG2 3.89Å; F35-V66 HydrophobicContact CD2-CB 4.49Å; F35-V66 HydrophobicContact CD2-CG1 3.34Å; F35-V66 HydrophobicContact CD2-CG2 4.29Å; F35-V66 HydrophobicContact CE2-CG1 3.78Å; F35-V66 HydrophobicContact CG-CB 4.36Å; F35-V66 HydrophobicContact CG-CG1 3.64Å; F35-V66 HydrophobicContact CG-CG2 3.7Å; F35-V66 HydrophobicContact CZ-CG1 4.44Å; M44-V66 HydrophobicContact CE-CB 3.75Å; M44-V66 HydrophobicContact CE-CG1 3.99Å; M44-V66 HydrophobicContact CE-CG2 3.89Å; E62-V66 WeakPolarHBondContact O-CB 3.42Å; E62-V66 WeakPolarHBondContact O-CG1 3.24Å; E62-V66 PolarHBondContact O-N 2.8Å; T63-V66 WeakPolarHBondContact O-CG1 3.23Å; V66-H69 PolarHBondContact O-N 2.85Å; V66-S70 PolarHBondContact O-N 2.91Å
67K97.9Very high96.7Very high97 Ų9764 Ų6442%0.42231%0.313SS..Hα-helixtrans-64.8-40.5170.5-75.6-177.3178.9-175.80112.2F35 Q42 T63 R64 K65 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.28Å; F35-K67 HydrophobicContact CZ-CG 4.25Å; Q42-K67 WeakPolarHBondContact O-CE 3.45Å; Q42-K67 PolarHBondContact O-NZ 2.72Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CB 3.44Å; T63-K67 WeakPolarHBondContact O-CG 3.16Å; T63-K67 PolarHBondContact O-N 2.9Å; T63-K67 VanDerWaalsContact O-N 3.08Å; R64-K67 PolarHBondContact O-N 3.44Å; K65-K67 VanDerWaalsContact C-N 3.34Å; K65-K67 PolarHBondContact O-N 2.86Å; K67-S70 WeakPolarHBondContact O-CB 3.36Å; K67-S70 PolarHBondContact O-N 3.46Å; K67-Q71 PolarHBondContact O-N 3.03Å
68A97.8Very high96.3Very high58 Ų5857.3 Ų57.348%0.47929%0.291SS..Hα-helixtrans-61.8-44.4173.300000111.5R64 K65 S70 Q71 T72R64-A68 PolarHBondContact O-N 2.86Å; K65-A68 WeakPolarHBondContact O-CB 3.33Å; K65-A68 PolarHBondContact O-N 3.25Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 2.84Å; A68-Q71 PolarHBondContact O-N 3.23Å; A68-T72 PolarHBondContact O-N 3.35Å; A68-T72 PolarHBondContact O-OG1 2.85Å
69H96.4Very high96.1Very high52 Ų5257 Ų5724%0.24130%0.295CS..Hα-helixtrans-60.9-40.9174-78.4-58.3000112.9Y8 F21 K65 V66 Q71 T72 H73Y8-H69 AromaticContact CE2-CD2 3.87Å; Y8-H69 AromaticContact CE2-CG 3.94Å; F21-H69 HydrophobicContact CZ-CB 3.98Å; K65-H69 PolarHBondContact O-CD2 3.37Å; K65-H69 PolarHBondContact O-N 2.89Å; V66-H69 PolarHBondContact O-N 2.85Å; H69-Q71 VanDerWaalsContact C-N 3.3Å; H69-Q71 PolarHBondContact O-N 2.93Å; H69-T72 PolarHBondContact O-N 2.73Å; H69-H73 PolarHBondContact O-N 2.86Å; H69-H73 PolarHBondContact O-ND1 2.93Å
70S96.8Very high95.7Very high28 Ų2856.9 Ų56.920%0.19630%0.297CS..Hα-helixtrans-57.1-44.8174.3-173.30000111.5F21 V66 K67 A68 H73 R74F21-S70 VanDerWaalsContact CB-OG 3.23Å; F21-S70 WeakPolarHBondContact CB-OG 3.31Å; F21-S70 WeakPolarHBondContact CG-OG 3.31Å; V66-S70 PolarHBondContact O-N 2.91Å; K67-S70 WeakPolarHBondContact O-CB 3.36Å; K67-S70 PolarHBondContact O-N 3.46Å; A68-S70 VanDerWaalsContact C-N 3.35Å; A68-S70 PolarHBondContact O-N 2.84Å; S70-H73 PolarHBondContact O-N 2.74Å; S70-R74 PolarHBondContact O-N 3.21Å
71Q96.8Very high95.4Very high100 Ų10056.5 Ų56.547%0.46729%0.29SS..Hα-helixtrans-66-41.1177.9-174.162.319.200112K67 A68 H69 R74 V75K67-Q71 PolarHBondContact O-N 3.03Å; A68-Q71 PolarHBondContact O-N 3.23Å; H69-Q71 VanDerWaalsContact C-N 3.3Å; H69-Q71 PolarHBondContact O-N 2.93Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.98Å; Q71-V75 PolarHBondContact O-N 3.1Å
72T95.4Very high95Very high65 Ų6558 Ų5840%0.39931%0.306SS..Hα-helixtrans-59.8-47174.1-55.90000111.3A68 H69 R74 V75 D76A68-T72 PolarHBondContact O-N 3.35Å; A68-T72 PolarHBondContact O-OG1 2.85Å; H69-T72 PolarHBondContact O-N 2.73Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3.49Å; T72-V75 WeakPolarHBondContact O-CB 3.46Å; T72-V75 PolarHBondContact O-N 3.3Å; T72-D76 VanDerWaalsContact O-CG 3.28Å; T72-D76 PolarHBondContact O-N 3.13Å
73H93.7Very high94.8Very high1 Ų165.7 Ų65.71%0.00534%0.335CS..Hα-helixtrans-66.8-31.9-178.4-74.165.9000112.8F21 H69 S70 V75 D76 L77F21-H73 HydrophobicContact CD2-CB 4.08Å; F21-H73 HydrophobicContact CE2-CB 4.01Å; F21-H73 AromaticContact CE2-CD2 3.95Å; F21-H73 AromaticContact CE2-CG 3.63Å; F21-H73 AromaticContact CE2-ND1 3.68Å; H69-H73 PolarHBondContact O-N 2.86Å; H69-H73 PolarHBondContact O-ND1 2.93Å; S70-H73 PolarHBondContact O-N 2.74Å; H73-V75 VanDerWaalsContact C-N 3.34Å; H73-D76 PolarHBondContact O-N 2.89Å; H73-L77 WeakPolarHBondContact O-CG 3.4Å; H73-L77 PolarHBondContact O-N 3.38Å
74R94.8Very high94.4Very high104 Ų10472.4 Ų72.439%0.39236%0.36SS..Hα-helixtrans-59.3-45.3170.6173.5-164164.5152.89.5111.3E18 P19 S70 Q71 T72 G78E18-R74 VanDerWaalsContact CD-CZ 3.43Å; E18-R74 IonicContact OE1-CZ 3.64Å; E18-R74 IonicContact OE1-NE 3.83Å; E18-R74 IonicContact OE1-NH1 2.72Å; E18-R74 PolarHBondContact OE1-NH1 2.87Å; E18-R74 IonicContact OE1-NH2 3.62Å; E18-R74 PolarHBondContact OE1-NH2 3.4Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-CZ 3.29Å; E18-R74 IonicContact OE2-NE 3.42Å; E18-R74 PolarHBondContact OE2-NE 3.45Å; E18-R74 IonicContact OE2-NH1 2.99Å; E18-R74 PolarHBondContact OE2-NH1 2.82Å; E18-R74 IonicContact OE2-NH2 2.95Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.3Å; S70-R74 PolarHBondContact O-N 3.21Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 2.98Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3.49Å; R74-G78 PolarHBondContact O-N 3.15Å
75V94.6Very high94.1Very high78 Ų7871.1 Ų71.147%0.47337%0.367SS..Hα-helixtrans-67.1-40.7176.9175.70000110.8Q71 T72 H73 L77 G78 T79Q71-V75 PolarHBondContact O-N 3.1Å; T72-V75 WeakPolarHBondContact O-CB 3.46Å; T72-V75 PolarHBondContact O-N 3.3Å; H73-V75 VanDerWaalsContact C-N 3.34Å; V75-L77 VanDerWaalsContact C-N 3.33Å; V75-L77 PolarHBondContact O-N 3.09Å; V75-G78 PolarHBondContact O-N 3.02Å; V75-T79 WeakPolarHBondContact O-CB 3.33Å; V75-T79 PolarHBondContact O-N 3.4Å; V75-T79 PolarHBondContact O-OG1 3.49Å
76D92.1Very high93.7Very high48 Ų4868.1 Ų68.126%0.25736%0.355SS..Hα-helixtrans-61.5-40.5177.9-66.9-20.2000111.6T72 H73 G78 T79 L80T72-D76 VanDerWaalsContact O-CG 3.28Å; T72-D76 PolarHBondContact O-N 3.13Å; H73-D76 PolarHBondContact O-N 2.89Å; D76-G78 VanDerWaalsContact C-N 3.34Å; D76-G78 PolarHBondContact O-N 3.03Å; D76-T79 PolarHBondContact O-N 3.46Å; D76-L80 HydrophobicContact CB-CD1 4.49Å; D76-L80 VanDerWaalsContact O-CB 3.27Å; D76-L80 WeakPolarHBondContact O-CB 3.44Å; D76-L80 VanDerWaalsContact O-CG 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.46Å; D76-L80 PolarHBondContact O-N 3.21Å
77L92.8Very high93.3Very high8 Ų871.8 Ų71.84%0.04238%0.38CS..Hα-helixtrans-56.9-45.9174.9-83.2166.1000112S10 P19 H73 V75 R81 H92 V94S10-L77 VanDerWaalsContact OG-CD1 3.31Å; S10-L77 WeakPolarHBondContact OG-CD1 3Å; P19-L77 HydrophobicContact CB-CD1 3.57Å; P19-L77 HydrophobicContact CG-CD1 3.58Å; H73-L77 WeakPolarHBondContact O-CG 3.4Å; H73-L77 PolarHBondContact O-N 3.38Å; V75-L77 VanDerWaalsContact C-N 3.33Å; V75-L77 PolarHBondContact O-N 3.09Å; L77-R81 WeakPolarHBondContact O-CB 3.18Å; L77-R81 PolarHBondContact O-N 3.34Å; L77-R81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 3.87Å; L77-H92 WeakPolarHBondContact CD2-O 3.31Å; L77-V94 HydrophobicContact CD2-CB 4.28Å; L77-V94 HydrophobicContact CD2-CG2 3.6Å; L77-V94 HydrophobicContact CG-CB 4.39Å; L77-V94 HydrophobicContact CG-CG2 3.86Å
78G91.1Very high92.7Very high34 Ų3473.5 Ų73.535%0.35139%0.39SS..Hα-helixtrans-67.9-42.3177.800000112.8R74 V75 D76 G82R74-G78 PolarHBondContact O-N 3.15Å; V75-G78 PolarHBondContact O-N 3.02Å; D76-G78 VanDerWaalsContact C-N 3.34Å; D76-G78 PolarHBondContact O-N 3.03Å; G78-G82 PolarHBondContact O-N 3.43Å; G78-G82 VanDerWaalsContact O-N 3.12Å
79T92.4Very high92.3Very high53 Ų5374.7 Ų74.733%0.32540%0.4SS..Hα-helixtrans-65.6-49.6-179.1-56.50000111.4V75 D76 R81 G82 Y83V75-T79 WeakPolarHBondContact O-CB 3.33Å; V75-T79 PolarHBondContact O-N 3.4Å; V75-T79 PolarHBondContact O-OG1 3.49Å; D76-T79 PolarHBondContact O-N 3.46Å; T79-R81 PolarHBondContact O-N 3.28Å; T79-G82 PolarHBondContact O-N 3.35Å; T79-G82 VanDerWaalsContact O-N 3.16Å; T79-Y83 HydrophobicContact CG2-CD2 4.17Å; T79-Y83 HydrophobicContact CG2-CE1 4.16Å; T79-Y83 HydrophobicContact CG2-CE2 3.61Å; T79-Y83 PolarHBondContact O-N 2.94Å
80L91.4Very high91.8Very high37 Ų3773.5 Ų73.519%0.19440%0.401CS..Hα-helixtrans-64.9-40.8179.5-69.8168.9000111.3D76 G82 Y83 Y84 V94 I122D76-L80 HydrophobicContact CB-CD1 4.49Å; D76-L80 VanDerWaalsContact O-CB 3.27Å; D76-L80 WeakPolarHBondContact O-CB 3.44Å; D76-L80 VanDerWaalsContact O-CG 3.26Å; D76-L80 WeakPolarHBondContact O-CG 3.46Å; D76-L80 PolarHBondContact O-N 3.21Å; L80-G82 VanDerWaalsContact C-N 3.26Å; L80-G82 PolarHBondContact O-N 2.79Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 3.39Å; L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.41Å; L80-Y84 PolarHBondContact O-N 3.27Å; L80-V94 HydrophobicContact CD1-CG2 3.69Å; L80-I122 HydrophobicContact CB-CD1 3.59Å; L80-I122 HydrophobicContact CD1-CB 4.43Å; L80-I122 HydrophobicContact CD1-CD1 4.5Å
81R90.6Very high91.5Very high73 Ų7373.8 Ų73.828%0.27540%0.403SS..Hα-helixtrans-55.5-43.4173.2-176.8-171.468.2-178.210.8111.6L77 T79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.18Å; L77-R81 PolarHBondContact O-N 3.34Å; L77-R81 VanDerWaalsContact O-N 3.11Å; T79-R81 PolarHBondContact O-N 3.28Å; R81-N85 PolarHBondContact O-N 3.4Å; R81-N85 VanDerWaalsContact O-N 3.16Å; R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 VanDerWaalsContact CG-O 3.27Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 3.05Å; R81-E88 IonicContact CZ-OE1 3.41Å; R81-E88 IonicContact NH1-OE1 2.68Å; R81-E88 PolarHBondContact NH1-OE1 2.99Å; R81-E88 IonicContact NH2-OE1 3.27Å; R81-E88 PolarHBondContact NH2-OE1 2.92Å
82G91.3Very high91.3Very high52 Ų5269.4 Ų69.454%0.53638%0.383SS..Hα-helixtrans-63.3-46.3175.100000113G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.43Å; G78-G82 VanDerWaalsContact O-N 3.12Å; T79-G82 PolarHBondContact O-N 3.35Å; T79-G82 VanDerWaalsContact O-N 3.16Å; L80-G82 VanDerWaalsContact C-N 3.26Å; L80-G82 PolarHBondContact O-N 2.79Å; G82-Y84 VanDerWaalsContact C-N 3.3Å; G82-Y84 PolarHBondContact O-N 3.44Å; G82-N85 PolarHBondContact O-N 3.05Å; G82-N85 VanDerWaalsContact O-N 3.09Å
83Y93.4Very high91.2Very high184 Ų18467.6 Ų67.672%0.72237%0.371SS*.Hα-helixtrans-61.6-36.2178.6-69.4-14.8000113.6T79 L80 N85T79-Y83 HydrophobicContact CG2-CD2 4.17Å; T79-Y83 HydrophobicContact CG2-CE1 4.16Å; T79-Y83 HydrophobicContact CG2-CE2 3.61Å; T79-Y83 PolarHBondContact O-N 2.94Å; L80-Y83 HydrophobicContact CD2-CD2 4.47Å; L80-Y83 PolarHBondContact O-N 3.39Å; Y83-N85 VanDerWaalsContact C-N 3.31Å
84Y89.8Confident91.2Very high150 Ų15067.6 Ų67.659%0.58837%0.371SS*.THydrogen-bonded Turntrans-90.57.1177.3-69.1-72.1000113.5L80 G82 Q86 I122L80-Y84 HydrophobicContact CD2-CE2 4.2Å; L80-Y84 WeakPolarHBondContact O-CD2 3.41Å; L80-Y84 PolarHBondContact O-N 3.27Å; G82-Y84 VanDerWaalsContact C-N 3.3Å; G82-Y84 PolarHBondContact O-N 3.44Å; Y84-Q86 PolarHBondContact O-N 3.32Å; Y84-I122 HydrophobicContact CD2-CG2 3.75Å; Y84-I122 HydrophobicContact CE2-CG2 3.56Å
85N92.3Very high91.1Very high154 Ų15466.9 Ų66.982%0.82437%0.373SS*.THydrogen-bonded Turntrans49.142.4-177.6-166.235.1000112.8R81 G82 Y83R81-N85 PolarHBondContact O-N 3.4Å; R81-N85 VanDerWaalsContact O-N 3.16Å; G82-N85 PolarHBondContact O-N 3.05Å; G82-N85 VanDerWaalsContact O-N 3.09Å; Y83-N85 VanDerWaalsContact C-N 3.31Å
86Q89.5Confident91Very high52 Ų5267 Ų6724%0.24336%0.364CS..  trans-90.5146.4-176.4-71.6176.4-27.200111.5R81 Y84 H92 S124R81-Q86 HydrophobicContact CG-CB 3.79Å; R81-Q86 VanDerWaalsContact CG-O 3.27Å; R81-Q86 WeakPolarHBondContact CG-O 3.46Å; R81-Q86 PolarHBondContact O-N 3.05Å; Y84-Q86 PolarHBondContact O-N 3.32Å; Q86-H92 VanDerWaalsContact CD-CE1 3.49Å; Q86-H92 PolarHBondContact OE1-CE1 3.29Å; Q86-H92 PolarHBondContact OE1-ND1 3.2Å; Q86-H92 VanDerWaalsContact OE1-ND1 3.15Å; Q86-S124 PolarHBondContact NE2-OG 2.99Å; Q86-S124 VanDerWaalsContact NE2-OG 3.13Å
87S88.6Confident91.1Very high79 Ų7966.4 Ų66.455%0.55236%0.361SS*.  trans-72.3158.3177.873.10000112.4A89 H92S87-A89 PolarHBondContact O-N 3.44Å; S87-H92 PolarHBondContact O-NE2 2.94Å
88E86.3Confident90.9Very high134 Ų13468.6 Ų68.663%0.62637%0.369SS*.THydrogen-bonded Turntrans-74.8-16.6173.7-50.5-154.4126.500113.3R81 G90R81-E88 IonicContact CZ-OE1 3.41Å; R81-E88 IonicContact NH1-OE1 2.68Å; R81-E88 PolarHBondContact NH1-OE1 2.99Å; R81-E88 IonicContact NH2-OE1 3.27Å; R81-E88 PolarHBondContact NH2-OE1 2.92Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.19Å
89A87.4Confident90.9Very high83 Ų8371.4 Ų71.469%0.68637%0.369SS*.THydrogen-bonded Turntrans-72.6-22.6-178.800000112.5P14 S87P14-A89 WeakPolarHBondContact CB-O 3.44Å; P14-A89 VanDerWaalsContact CG-O 3.26Å; P14-A89 WeakPolarHBondContact CG-O 3.21Å; S87-A89 PolarHBondContact O-N 3.44Å
90G87Confident90.7Very high26 Ų2670 Ų7027%0.26836%0.362SS..SBendtrans-83144.5177.600000113.2P14 E88 H92P14-G90 VanDerWaalsContact CG-C 3.43Å; P14-G90 WeakPolarHBondContact CG-O 3.43Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 3.19Å; G90-H92 PolarHBondContact O-CD2 3.18Å; G90-H92 VanDerWaalsContact O-CD2 3.28Å; G90-H92 PolarHBondContact O-NE2 3.21Å
91S90.9Very high90.5Very high35 Ų3569 Ų6925%0.24536%0.36CS..  trans-78139.6165.9-177.20000109.8S12 P125S12-S91 PolarHBondContact O-OG 3.05Å; S12-S91 VanDerWaalsContact O-OG 3.07Å; S91-P125 WeakPolarHBondContact O-CD 3.21Å
92H91.4Very high90.1Very high8 Ų869.6 Ų69.64%0.03737%0.372CS..  trans-131.2137.8-178-59.8-63.7000109.4V11 S12 L77 Q86 S87 G90 I122 S124V11-H92 CarbonylContact C-O 3.59Å; V11-H92 WeakPolarHBondContact CA-O 3.36Å; S12-H92 PolarHBondContact N-O 3.45Å; S12-H92 PolarHBondContact OG-N 3.46Å; S12-H92 PolarHBondContact OG-O 3.08Å; L77-H92 HydrophobicContact CD2-CB 3.87Å; L77-H92 WeakPolarHBondContact CD2-O 3.31Å; Q86-H92 VanDerWaalsContact CD-CE1 3.49Å; Q86-H92 PolarHBondContact OE1-CE1 3.29Å; Q86-H92 PolarHBondContact OE1-ND1 3.2Å; Q86-H92 VanDerWaalsContact OE1-ND1 3.15Å; S87-H92 PolarHBondContact O-NE2 2.94Å; G90-H92 PolarHBondContact O-CD2 3.18Å; G90-H92 VanDerWaalsContact O-CD2 3.28Å; G90-H92 PolarHBondContact O-NE2 3.21Å; H92-I122 HydrophobicContact CB-CD1 4.14Å; H92-I122 HydrophobicContact CB-CG1 4.26Å; H92-S124 PolarHBondContact ND1-OG 2.68Å
93T94.1Very high88.9Confident26 Ų2676.3 Ų76.316%0.1638%0.381CS..EExtended strand (participates in β ladder)trans-117.9127.1179.5-60.10000110.3T9 S10 V11 Q95 I122 T123T9-T93 HydrophobicContact CG2-CG2 4.01Å; S10-T93 CarbonylContact O-C 3.59Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.43Å; V11-T93 HydrophobicContact CG2-CG2 4.02Å; T93-Q95 HydrophobicContact CG2-CG 3.78Å; T93-I122 VanDerWaalsContact O-CA 3.23Å; T93-I122 WeakPolarHBondContact O-CA 3.5Å; T93-T123 PolarHBondContact N-O 3.29Å; T93-T123 PolarHBondContact O-N 2.95Å; T93-T123 VanDerWaalsContact O-N 3.14Å
94V93.1Very high87.3Confident1 Ų170.2 Ų70.21%0.00637%0.374CS..EExtended strand (participates in β ladder)trans-109123.8169.5172.90000108.6T9 S10 L77 L80 R121T9-V94 CarbonylContact C-O 3.54Å; T9-V94 WeakPolarHBondContact CA-O 3.26Å; S10-V94 PolarHBondContact N-O 2.94Å; S10-V94 PolarHBondContact O-N 3Å; L77-V94 HydrophobicContact CD2-CB 4.28Å; L77-V94 HydrophobicContact CD2-CG2 3.6Å; L77-V94 HydrophobicContact CG-CB 4.39Å; L77-V94 HydrophobicContact CG-CG2 3.86Å; L80-V94 HydrophobicContact CD1-CG2 3.69Å; V94-R121 WeakPolarHBondContact CA-O 3.19Å
95Q93.9Very high85.9Confident90 Ų9075.2 Ų75.242%0.42139%0.392SS..EExtended strand (participates in β ladder)trans-119.9139.2176.1-55.8-174.2-73.300111Y8 T9 T93 A120 R121Y8-Q95 CarbonylContact O-C 3.59Å; Y8-Q95 VanDerWaalsContact O-CA 3.27Å; Y8-Q95 WeakPolarHBondContact O-CA 3.47Å; T9-Q95 HydrophobicContact CG2-CG 4.09Å; T9-Q95 PolarHBondContact OG1-NE2 3.21Å; T93-Q95 HydrophobicContact CG2-CG 3.78Å; Q95-A120 VanDerWaalsContact O-CA 3.26Å; Q95-A120 WeakPolarHBondContact O-CA 3.27Å; Q95-R121 PolarHBondContact N-O 3.35Å; Q95-R121 PolarHBondContact O-N 3.07Å
96R92.5Very high84Confident79 Ų7974 Ų7430%0.29839%0.39SS..EExtended strand (participates in β ladder)trans-133.5138.9175.1-166.7169.5-166.8177.8-0110.3Y8 Y98Y8-R96 PolarHBondContact N-O 2.96Å; Y8-R96 PolarHBondContact O-N 3.37Å; R96-Y98 WeakPolarHBondContact CD-OH 3.47Å; R96-Y98 HydrophobicContact CG-CD2 4.41Å; R96-Y98 HydrophobicContact CG-CE2 3.81Å; R96-Y98 VanDerWaalsContact NE-CZ 3.29Å; R96-Y98 PolarHBondContact NE-OH 2.92Å; R96-Y98 PolarHBondContact NH1-OH 3.16Å; R96-Y98 PolarHBondContact NH2-OH 3.17Å
97M92.7Very high82Confident37 Ų3775.8 Ų75.818%0.18242%0.422CS..EExtended strand (participates in β ladder)trans-124137.1173.3-179.7-85.3-81.300111Y6 F7 R99 T118Y6-M97 CarbonylContact O-C 3.57Å; Y6-M97 VanDerWaalsContact O-CA 3.28Å; Y6-M97 WeakPolarHBondContact O-CA 3.22Å; F7-M97 HydrophobicContact CD1-CB 3.88Å; F7-M97 HydrophobicContact CD1-CG 3.7Å; F7-M97 HydrophobicContact CE1-CB 4.08Å; F7-M97 HydrophobicContact CE1-CG 3.52Å; F7-M97 HydrophobicContact CG-CG 4.35Å; F7-M97 HydrophobicContact CZ-CG 4.04Å; M97-R99 HydrophobicContact SD-CB 3.7Å; M97-T118 VanDerWaalsContact CE-CB 3.43Å; M97-T118 HydrophobicContact CE-CG2 3.84Å; M97-T118 VanDerWaalsContact CE-OG1 3.23Å; M97-T118 WeakPolarHBondContact CE-OG1 3.39Å; M97-T118 PolarHBondContact N-O 2.88Å; M97-T118 PolarHBondContact O-N 3.21Å
98Y89.8Confident79.7Confident54 Ų5476.2 Ų76.221%0.21243%0.431CS..EExtended strand (participates in β ladder)trans-117.9134.8169-61.3-89.8000109.2R5 Y6 Y8 R96 P117R5-Y98 CarbonylContact C-O 3.49Å; R5-Y98 VanDerWaalsContact CA-O 3.31Å; R5-Y98 WeakPolarHBondContact CA-O 3.44Å; Y6-Y98 PolarHBondContact N-O 3.09Å; Y6-Y98 PolarHBondContact O-N 2.96Å; Y8-Y98 HydrophobicContact CD2-CD2 4.16Å; Y8-Y98 AromaticContact CD2-CE2 3.72Å; Y8-Y98 HydrophobicContact CD2-CE2 3.72Å; Y8-Y98 AromaticContact CE2-CD2 3.72Å; Y8-Y98 HydrophobicContact CE2-CD2 3.72Å; Y8-Y98 AromaticContact CE2-CE2 3.4Å; Y8-Y98 HydrophobicContact CE2-CE2 3.4Å; R96-Y98 WeakPolarHBondContact CD-OH 3.47Å; R96-Y98 HydrophobicContact CG-CD2 4.41Å; R96-Y98 HydrophobicContact CG-CE2 3.81Å; R96-Y98 VanDerWaalsContact NE-CZ 3.29Å; R96-Y98 PolarHBondContact NE-OH 2.92Å; R96-Y98 PolarHBondContact NH1-OH 3.16Å; R96-Y98 PolarHBondContact NH2-OH 3.17Å; Y98-P117 HydrophobicContact CD1-CB 4.2Å; Y98-P117 HydrophobicContact CE1-CB 4.04Å
99R90.1Very high78Confident92 Ų9276 Ų7635%0.34744%0.444SS..EExtended strand (participates in β ladder)trans-129.5140176-177.3173-175-91.40.9111S3 M4 R5 M97 S115S3-R99 VanDerWaalsContact CB-NH2 3.29Å; M4-R99 VanDerWaalsContact O-CA 3.31Å; M4-R99 WeakPolarHBondContact O-CA 3.26Å; R5-R99 HydrophobicContact CG-CB 4.16Å; R5-R99 HydrophobicContact CG-CG 3.86Å; M97-R99 HydrophobicContact SD-CB 3.7Å; R99-S115 WeakPolarHBondContact O-CA 3.27Å
100A88.9Confident75.8Confident23 Ų2377.1 Ų77.119%0.1945%0.447CS..EExtended strand (participates in β ladder)trans-124.7144.8162.500000108.7S3 M4 T113S3-A100 CarbonylContact C-O 3.6Å; S3-A100 WeakPolarHBondContact CA-O 3.3Å; S3-A100 WeakPolarHBondContact CB-O 3.28Å; M4-A100 PolarHBondContact N-O 3.12Å; M4-A100 PolarHBondContact O-N 2.96Å; A100-T113 HydrophobicContact CB-CG2 4.03Å
101A87.1Confident73.6Confident16 Ų1681.2 Ų81.213%0.13248%0.478CS..EExtended strand (participates in β ladder)trans-137.5144.7176.400000111H2H2-A101 CarbonylContact O-C 3.6Å; H2-A101 VanDerWaalsContact O-CA 3.32Å; H2-A101 WeakPolarHBondContact O-CA 3.23Å
102T82.8Confident71.3Confident87 Ų8781.5 Ų81.553%0.53449%0.487SS..EExtended strand (participates in β ladder)trans-101.4132.1172.459.10000109.7S1 H2S1-T102 WeakPolarHBondContact CA-O 3.4Å; S1-T102 WeakPolarHBondContact CB-O 3.43Å; S1-T102 PolarHBondContact OG-O 3.16Å; H2-T102 PolarHBondContact O-N 3.33Å; H2-T102 PolarHBondContact O-OG1 3.49Å
103W65.6Low69.2Low193 Ų19386.4 Ų86.473%0.73152%0.517SS*.PPolyproline II helixtrans-78.8143.9170.1-46.2106.6000108.8
104G60.7Low66.9Low55 Ų5589.4 Ų89.457%0.56754%0.535SS*.PPolyproline II helixtrans-63.7137.1170.400000109T106G104-T106 PolarHBondContact O-N 3.11Å
105R59.4Low64.7Low256 Ų25693.3 Ų93.397%0.96656%0.563SS**  trans-60.393.7177.1-82.8-176-76.5-147.5-4.8110.5
106T52.3Low62.6Low129 Ų12992.4 Ų92.479%0.79156%0.563SS**  trans-100120.6148.646.10000106.1G104 A108G104-T106 PolarHBondContact O-N 3.11Å; T106-A108 PolarHBondContact O-N 2.83Å
107G47.3Very low60.7Low89 Ų8992.3 Ų92.392%0.91857%0.573SS**SBendtrans-45.5100.6-165.200000115.4
108A39.9Very low58.8Low88 Ų8893.1 Ų93.173%0.72758%0.58SS**  trans-160.7121.6153.600000107.2T106 S110T106-A108 PolarHBondContact O-N 2.83Å; A108-S110 PolarHBondContact O-N 2.71Å; A108-S110 VanDerWaalsContact O-N 3.11Å
109S51.1Low57.1Low129 Ų12994.5 Ų94.590%0.90260%0.595SS**  trans-67.8101.5177.750.50000110.7
110S42.1Very low55.4Low107 Ų10793.1 Ų93.175%0.74860%0.603SS**  trans-164.2109.8146.249.50000109.6A108 G112A108-S110 PolarHBondContact O-N 2.71Å; A108-S110 VanDerWaalsContact O-N 3.11Å; S110-G112 VanDerWaalsContact C-N 3.34Å; S110-G112 PolarHBondContact O-N 3.31Å
111A39.6Very low54.1Low111 Ų11199.6 Ų99.692%0.91762%0.622SS**  trans-77.586.9171.500000108.5
112G42.4Very low52.9Low42 Ų42100.3 Ų100.343%0.43362%0.623SS.*  trans-92.7100.817100000110.5S110 T114S110-G112 VanDerWaalsContact C-N 3.34Å; S110-G112 PolarHBondContact O-N 3.31Å; G112-T114 PolarHBondContact O-N 2.94Å
113T48.1Very low51.9Low111 Ų11199.3 Ų99.368%0.68162%0.617SS**  trans-76.598.5166-56.70000108.1A100 S115A100-T113 HydrophobicContact CB-CG2 4.03Å; T113-S115 PolarHBondContact O-N 3.42Å
114T44.8Very low51.5Low88 Ų8892.9 Ų92.954%0.5460%0.602SS.*  trans-83.3101.8170.9-44.50000108.9G112 T116G112-T114 PolarHBondContact O-N 2.94Å; T114-T116 HydrophobicContact CG2-CG2 4.03Å; T114-T116 PolarHBondContact O-N 3.45Å
115S48.8Very low51Low83 Ų8398.3 Ų98.358%0.5863%0.627SS**  trans-83.6100.3164.449.10000108.6R99 T113 P117R99-S115 WeakPolarHBondContact O-CA 3.27Å; T113-S115 PolarHBondContact O-N 3.42Å; S115-P117 VanDerWaalsContact O-CD 3.25Å; S115-P117 WeakPolarHBondContact O-CD 3.48Å
116T49.6Very low50.6Low71 Ų7190.5 Ų90.544%0.43661%0.61SS.*EExtended strand (participates in β ladder)trans-91110.9170.235.30000108.5T114 T118T114-T116 HydrophobicContact CG2-CG2 4.03Å; T114-T116 PolarHBondContact O-N 3.45Å; T116-T118 PolarHBondContact O-N 2.9Å; T116-T118 VanDerWaalsContact O-N 3.11Å
117P52.7Low50.5Low77 Ų7788.4 Ų88.450%0.560%0.601SS.*EExtended strand (participates in β ladder)trans-66.4110.8164.726-29.4000107.5Y98 S115 T119Y98-P117 HydrophobicContact CD1-CB 4.2Å; Y98-P117 HydrophobicContact CE1-CB 4.04Å; S115-P117 VanDerWaalsContact O-CD 3.25Å; S115-P117 WeakPolarHBondContact O-CD 3.48Å; P117-T119 PolarHBondContact O-N 3.22Å
118T51.9Low50.6Low55 Ų5588.4 Ų88.434%0.33758%0.583SS.*EExtended strand (participates in β ladder)trans-88.3108.2175.6-58.30000108M97 T116M97-T118 VanDerWaalsContact CE-CB 3.43Å; M97-T118 HydrophobicContact CE-CG2 3.84Å; M97-T118 VanDerWaalsContact CE-OG1 3.23Å; M97-T118 WeakPolarHBondContact CE-OG1 3.39Å; M97-T118 PolarHBondContact N-O 2.88Å; M97-T118 PolarHBondContact O-N 3.21Å; T116-T118 PolarHBondContact O-N 2.9Å; T116-T118 VanDerWaalsContact O-N 3.11Å
119T54.2Low51.3Low83 Ų8388.4 Ų88.451%0.50958%0.575SS.*EExtended strand (participates in β ladder)trans32.7113.9160.8-480000117.6P117 R121P117-T119 PolarHBondContact O-N 3.22Å; T119-R121 HydrophobicContact CG2-CG 3.71Å; T119-R121 PolarHBondContact O-N 3.19Å
120A54.3Low51.3Low62 Ų6285.9 Ų85.951%0.51255%0.554SS.*EExtended strand (participates in β ladder)trans-69118.8156.600000109.3Q95Q95-A120 VanDerWaalsContact O-CA 3.26Å; Q95-A120 WeakPolarHBondContact O-CA 3.27Å
121R60.9Low51.9Low159 Ų15984.5 Ų84.560%0.654%0.541SS*.EExtended strand (participates in β ladder)trans-109.6131.4170.3-62.7-173.2-159-147.22.5108.8V94 Q95 T119V94-R121 WeakPolarHBondContact CA-O 3.19Å; Q95-R121 PolarHBondContact N-O 3.35Å; Q95-R121 PolarHBondContact O-N 3.07Å; T119-R121 HydrophobicContact CG2-CG 3.71Å; T119-R121 PolarHBondContact O-N 3.19Å
122I62.2Low52.8Low31 Ų3182.6 Ų82.616%0.15951%0.514CS..EExtended strand (participates in β ladder)trans-93.7122.7162.1-163.5162.2000108.1L80 Y84 H92 T93L80-I122 HydrophobicContact CB-CD1 3.59Å; L80-I122 HydrophobicContact CD1-CB 4.43Å; L80-I122 HydrophobicContact CD1-CD1 4.5Å; Y84-I122 HydrophobicContact CD2-CG2 3.75Å; Y84-I122 HydrophobicContact CE2-CG2 3.56Å; H92-I122 HydrophobicContact CB-CD1 4.14Å; H92-I122 HydrophobicContact CB-CG1 4.26Å; T93-I122 VanDerWaalsContact O-CA 3.23Å; T93-I122 WeakPolarHBondContact O-CA 3.5Å
123T62.3Low53.6Low67 Ų6785.7 Ų85.741%0.41152%0.521SS..EExtended strand (participates in β ladder)trans-118.7129.9170.254.10000108.9T93T93-T123 PolarHBondContact N-O 3.29Å; T93-T123 PolarHBondContact O-N 2.95Å; T93-T123 VanDerWaalsContact O-N 3.14Å
124S56.3Low54Low58 Ų5883.6 Ų83.641%0.40651%0.507SS..  trans-89.4143.8160.7-55.30000107.5Q86 H92Q86-S124 PolarHBondContact NE2-OG 2.99Å; Q86-S124 VanDerWaalsContact NE2-OG 3.13Å; H92-S124 PolarHBondContact ND1-OG 2.68Å
125P50.5Low54.9Low169 Ų16983.2 Ų83.2100%1.09750%0.504SS*.  trans-62.20171.727.9-33.4000111.9S91S91-P125 WeakPolarHBondContact O-CD 3.21Å

Retrieved 125 of 125 residues in 102.5 ms (Link to these results)

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