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T cell receptor alpha variable 23/delta variable 6

V region of the variable domain of T cell receptor (TR) alpha chain that participates in the antigen recognition1. Alpha-beta T cell receptors are antigen specific receptors which are essential to the immune response and are present on the cell surface of T lymphocytes. Recognize peptide-major histocompatibility (MH) (pMH) complexes that are displayed by antigen presenting cells (APC), a prerequisite for efficient T cell adaptive immunity against pathogens2. Binding of alpha-beta TR to pMH complex initiates TR-CD3 clustering on the cell surface and intracellular activation of LCK that phosphorylates the ITAM motifs of CD3G, CD3D, CD3E and CD247 enabling the recruitment of ZAP70. In turn ZAP70 phosphorylates LAT, which recruits numerous signaling molecules to form the LAT signalosome. The LAT signalosome propagates signal branching to three major signaling pathways, the calcium, the mitogen-activated protein kinase (MAPK) kinase and the nuclear factor NF-kappa-B (NF-kB) pathways, leading to the mobilization of transcription factors that are critical for gene expression and essential for T cell growth and differentiation3. The T cell repertoire is generated in the thymus, by V-(D)-J rearrangement. This repertoire is then shaped by intrathymic selection events to generate a peripheral T cell pool of self-MH restricted, non-autoaggressive T cells. Post-thymic interaction of alpha-beta TR with the pMH complexes shapes TR structural and functional avidity4.

AlphaFold DB , UniProt , Accession A0A075B6W5, Species HUMAN (Homo sapiens, Human), Gene TRAV23DV6, Length 121 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
1M60.9Low72.8Confident203 Ų203114.7 Ų114.7100%162%0.62SS**  0-18.40-88.1151.970.300112.5K3 I4M1-K3 PolarHBondContact O-N 3.1Å; M1-I4 PolarHBondContact O-N 2.8Å
2D64Low73.9Confident135 Ų135113.6 Ų113.672%0.72261%0.612SS**Hα-helixtrans-70.4-32.3-170.3-45.1-64.9000115I4 L5 G6D2-I4 VanDerWaalsContact C-N 3.35Å; D2-I4 PolarHBondContact O-N 3.14Å; D2-L5 PolarHBondContact O-N 2.94Å; D2-G6 PolarHBondContact O-N 2.72Å
3K64.7Low75Confident196 Ų196117.8 Ų117.885%0.85261%0.614SS**Hα-helixtrans-64.9-36.9179.3-68.3-175.9177.6178.50113M1 A7M1-K3 PolarHBondContact O-N 3.1Å; K3-A7 PolarHBondContact O-N 2.93Å; K3-A7 VanDerWaalsContact O-N 3.16Å
4I66.6Low75.9Confident136 Ų136118 Ų11870%0.69762%0.615SS**Hα-helixtrans-69.6-39.3179.4-60.4173.5000109.6M1 D2 A7 S8M1-I4 PolarHBondContact O-N 2.8Å; D2-I4 VanDerWaalsContact C-N 3.35Å; D2-I4 PolarHBondContact O-N 3.14Å; I4-A7 PolarHBondContact O-N 3.03Å; I4-S8 PolarHBondContact O-N 2.85Å
5L68Low76.6Confident106 Ų106117.9 Ų117.956%0.55561%0.611SS**Hα-helixtrans-65.9-44.5178.3-159.273.1000111.5D2 A7 S8 F9D2-L5 PolarHBondContact O-N 2.94Å; L5-A7 PolarHBondContact O-N 2.73Å; L5-S8 WeakPolarHBondContact O-CB 3.18Å; L5-S8 PolarHBondContact O-N 2.96Å; L5-F9 HydrophobicContact CD1-CE2 4.4Å; L5-F9 HydrophobicContact CD2-CE2 4.15Å; L5-F9 HydrophobicContact CG-CD2 4.2Å; L5-F9 HydrophobicContact CG-CE2 3.83Å; L5-F9 VanDerWaalsContact O-CD2 3.23Å; L5-F9 WeakPolarHBondContact O-CD2 3.45Å; L5-F9 PolarHBondContact O-N 2.89Å
6G71.9Confident76.9Confident36 Ų36116.9 Ų116.937%0.37161%0.606SS.*Hα-helixtrans-61.2-42.2176.300000113.5D2 F9 L10D2-G6 PolarHBondContact O-N 2.72Å; G6-F9 PolarHBondContact O-N 2.69Å; G6-L10 PolarHBondContact O-N 3.26Å; G6-L10 VanDerWaalsContact O-N 3.16Å
7A76.6Confident77.4Confident53 Ų53114.5 Ų114.544%0.43860%0.601SS.*Hα-helixtrans-63.5-40.8174.900000112K3 I4 L5 F9 L10 V11K3-A7 PolarHBondContact O-N 2.93Å; K3-A7 VanDerWaalsContact O-N 3.16Å; I4-A7 PolarHBondContact O-N 3.03Å; L5-A7 PolarHBondContact O-N 2.73Å; A7-F9 PolarHBondContact O-N 2.89Å; A7-L10 PolarHBondContact O-N 3.35Å; A7-V11 WeakPolarHBondContact O-CG2 3.38Å; A7-V11 PolarHBondContact O-N 3.27Å; A7-V11 VanDerWaalsContact O-N 3.08Å
8S77.2Confident77.7Confident74 Ų74117.7 Ų117.752%0.51760%0.603SS.*Hα-helixtrans-61.1-42.3176.6-172.70000112.2I4 L5 L12I4-S8 PolarHBondContact O-N 2.85Å; L5-S8 WeakPolarHBondContact O-CB 3.18Å; L5-S8 PolarHBondContact O-N 2.96Å; S8-L12 WeakPolarHBondContact O-CB 3.46Å; S8-L12 PolarHBondContact O-N 2.89Å; S8-L12 VanDerWaalsContact O-N 3.1Å
9F80.8Confident77.8Confident117 Ų117115.6 Ų115.651%0.51360%0.596SS.*Hα-helixtrans-62.7-46.8175.9-81.7-71000111.4L5 G6 A7 V11 L12 W13L5-F9 HydrophobicContact CD1-CE2 4.4Å; L5-F9 HydrophobicContact CD2-CE2 4.15Å; L5-F9 HydrophobicContact CG-CD2 4.2Å; L5-F9 HydrophobicContact CG-CE2 3.83Å; L5-F9 VanDerWaalsContact O-CD2 3.23Å; L5-F9 WeakPolarHBondContact O-CD2 3.45Å; L5-F9 PolarHBondContact O-N 2.89Å; G6-F9 PolarHBondContact O-N 2.69Å; A7-F9 PolarHBondContact O-N 2.89Å; F9-V11 VanDerWaalsContact C-N 3.35Å; F9-V11 PolarHBondContact O-N 3.04Å; F9-L12 PolarHBondContact O-N 3.28Å; F9-W13 PolarHBondContact O-N 2.86Å
10L83.9Confident77.8Confident119 Ų119113.3 Ų113.362%0.62359%0.591SS**Hα-helixtrans-59.4-42.7179.6-72.4171.1000113G6 A7 W13 L14G6-L10 PolarHBondContact O-N 3.26Å; G6-L10 VanDerWaalsContact O-N 3.16Å; A7-L10 PolarHBondContact O-N 3.35Å; L10-W13 PolarHBondContact O-N 2.8Å; L10-L14 WeakPolarHBondContact O-CG 3.3Å; L10-L14 PolarHBondContact O-N 3.46Å
11V86.3Confident77.5Confident87 Ų87109.8 Ų109.853%0.52758%0.582SS.*Hα-helixtrans-63.6-44.2176.9174.80000110.6A7 F9 W13 L14 Q15A7-V11 WeakPolarHBondContact O-CG2 3.38Å; A7-V11 PolarHBondContact O-N 3.27Å; A7-V11 VanDerWaalsContact O-N 3.08Å; F9-V11 VanDerWaalsContact C-N 3.35Å; F9-V11 PolarHBondContact O-N 3.04Å; V11-W13 PolarHBondContact O-N 2.83Å; V11-L14 PolarHBondContact O-N 3.44Å; V11-Q15 VanDerWaalsContact O-CG 3.28Å; V11-Q15 WeakPolarHBondContact O-CG 3.34Å; V11-Q15 PolarHBondContact O-N 3.38Å
12L85.9Confident77.9Confident101 Ų101105.5 Ų105.553%0.52956%0.56SS.*Hα-helixtrans-62.6-41.9177.5-160.985000111.9S8 F9 Q15 L16S8-L12 WeakPolarHBondContact O-CB 3.46Å; S8-L12 PolarHBondContact O-N 2.89Å; S8-L12 VanDerWaalsContact O-N 3.1Å; F9-L12 PolarHBondContact O-N 3.28Å; L12-Q15 PolarHBondContact O-N 2.81Å; L12-L16 HydrophobicContact CD2-CD1 4.36Å; L12-L16 HydrophobicContact CG-CD1 4.3Å; L12-L16 WeakPolarHBondContact O-CG 3.34Å; L12-L16 PolarHBondContact O-N 2.83Å
13W87.8Confident77.9Confident168 Ų168105.9 Ų105.964%0.63656%0.557SS**Hα-helixtrans-61.9-44.8175.8-8798.4000112.2F9 L10 V11 Q15 L16 C17F9-W13 PolarHBondContact O-N 2.86Å; L10-W13 PolarHBondContact O-N 2.8Å; V11-W13 PolarHBondContact O-N 2.83Å; W13-Q15 VanDerWaalsContact C-N 3.33Å; W13-Q15 PolarHBondContact O-N 3.42Å; W13-L16 PolarHBondContact O-N 2.86Å; W13-C17 WeakPolarHBondContact O-CB 3.38Å; W13-C17 PolarHBondContact O-N 2.91Å; W13-C17 PolarHBondContact O-SG 2.79Å; W13-C17 VanDerWaalsContact O-SG 3.32Å
14L88.3Confident77.9Confident121 Ų121103.4 Ų103.463%0.63455%0.546SS*.Hα-helixtrans-61.3-41.4176.2-74.7164.9000111.8L10 V11 C17 W18L10-L14 WeakPolarHBondContact O-CG 3.3Å; L10-L14 PolarHBondContact O-N 3.46Å; V11-L14 PolarHBondContact O-N 3.44Å; L14-C17 PolarHBondContact O-N 3.02Å; L14-W18 WeakPolarHBondContact O-CB 3.39Å; L14-W18 PolarHBondContact O-N 3.43Å
15Q85.3Confident77.6Confident117 Ų117102.3 Ų102.355%0.54754%0.539SS..Hα-helixtrans-65.1-44.1176.4-68.7-69.3-43.800111.9V11 L12 W13 W18 V19V11-Q15 VanDerWaalsContact O-CG 3.28Å; V11-Q15 WeakPolarHBondContact O-CG 3.34Å; V11-Q15 PolarHBondContact O-N 3.38Å; L12-Q15 PolarHBondContact O-N 2.81Å; W13-Q15 VanDerWaalsContact C-N 3.33Å; W13-Q15 PolarHBondContact O-N 3.42Å; Q15-W18 PolarHBondContact O-N 2.93Å; Q15-V19 VanDerWaalsContact O-CG2 3.31Å; Q15-V19 WeakPolarHBondContact O-CG2 3.38Å; Q15-V19 PolarHBondContact O-N 3.45Å
16L82.6Confident77.2Confident102 Ų102105.1 Ų105.153%0.53455%0.546SS..Hα-helixtrans-63.5-42.3176.7-73166.3000112L12 W13 S20L12-L16 HydrophobicContact CD2-CD1 4.36Å; L12-L16 HydrophobicContact CG-CD1 4.3Å; L12-L16 WeakPolarHBondContact O-CG 3.34Å; L12-L16 PolarHBondContact O-N 2.83Å; W13-L16 PolarHBondContact O-N 2.86Å; L16-S20 WeakPolarHBondContact O-CB 3.38Å; L16-S20 PolarHBondContact O-N 2.83Å; L16-S20 PolarHBondContact O-OG 3Å
17C84.3Confident76.7Confident76 Ų76106.6 Ų106.651%0.51455%0.551SS.*Hα-helixtrans-62.7-41.2174.3-72.70000112.3W13 L14 S20 G21W13-C17 WeakPolarHBondContact O-CB 3.38Å; W13-C17 PolarHBondContact O-N 2.91Å; W13-C17 PolarHBondContact O-SG 2.79Å; W13-C17 VanDerWaalsContact O-SG 3.32Å; L14-C17 PolarHBondContact O-N 3.02Å; C17-S20 WeakPolarHBondContact CA-OG 3.32Å; C17-S20 PolarHBondContact O-OG 3.27Å; C17-G21 PolarHBondContact O-N 2.87Å; C17-G21 VanDerWaalsContact O-N 3.07Å
18W83.4Confident75.9Confident171 Ų171108.9 Ų108.965%0.64856%0.555SS**Hα-helixtrans-63-51176.7-174.7-80.9000111.8L14 Q15 S20 G21 Q22L14-W18 WeakPolarHBondContact O-CB 3.39Å; L14-W18 PolarHBondContact O-N 3.43Å; Q15-W18 PolarHBondContact O-N 2.93Å; W18-S20 PolarHBondContact O-N 3.34Å; W18-G21 PolarHBondContact O-N 2.87Å; W18-Q22 PolarHBondContact O-N 2.97Å; W18-Q22 VanDerWaalsContact O-N 3.15Å
19V79.8Confident75.5Confident78 Ų78111.4 Ų111.447%0.47356%0.559SS.*Hα-helixtrans-62-43.3-178.4172.40000111.4Q15 Q22 Q23Q15-V19 VanDerWaalsContact O-CG2 3.31Å; Q15-V19 WeakPolarHBondContact O-CG2 3.38Å; Q15-V19 PolarHBondContact O-N 3.45Å; V19-Q22 PolarHBondContact O-N 2.8Å; V19-Q23 PolarHBondContact O-N 3.44Å; V19-Q23 VanDerWaalsContact O-N 3.14Å
20S77.1Confident75.2Confident69 Ų69110.7 Ų110.748%0.48356%0.557SS.*Hα-helixtrans-65.2-37.8177.953.10000113L16 C17 W18 Q23 K24L16-S20 WeakPolarHBondContact O-CB 3.38Å; L16-S20 PolarHBondContact O-N 2.83Å; L16-S20 PolarHBondContact O-OG 3Å; C17-S20 WeakPolarHBondContact CA-OG 3.32Å; C17-S20 PolarHBondContact O-OG 3.27Å; W18-S20 PolarHBondContact O-N 3.34Å; S20-Q23 PolarHBondContact O-N 2.79Å; S20-K24 PolarHBondContact O-N 3.05Å
21G71.9Confident75.5Confident40 Ų40109.1 Ų109.141%0.41255%0.547SS..Hα-helixtrans-60.3-47.1174.400000112.6C17 W18 Q23 K24 E25C17-G21 PolarHBondContact O-N 2.87Å; C17-G21 VanDerWaalsContact O-N 3.07Å; W18-G21 PolarHBondContact O-N 2.87Å; G21-Q23 VanDerWaalsContact C-N 3.35Å; G21-Q23 PolarHBondContact O-N 2.91Å; G21-K24 PolarHBondContact O-N 3.19Å; G21-E25 PolarHBondContact O-N 3Å; G21-E25 VanDerWaalsContact O-N 3.16Å
22Q69.7Low75.9Confident113 Ų113106.2 Ų106.253%0.52853%0.529SS..Hα-helixtrans-64.2-37.8179.2-66.6-166.1-72.900112.8W18 V19 K24 K26W18-Q22 PolarHBondContact O-N 2.97Å; W18-Q22 VanDerWaalsContact O-N 3.15Å; V19-Q22 PolarHBondContact O-N 2.8Å; Q22-K24 VanDerWaalsContact C-N 3.35Å; Q22-K26 PolarHBondContact O-N 2.76Å
23Q64.4Low76.4Confident144 Ų144105.6 Ų105.667%0.67352%0.522SS*.Hα-helixtrans-68.7-35.8180-165.8174.6-29.100112V19 S20 G21 S27V19-Q23 PolarHBondContact O-N 3.44Å; V19-Q23 VanDerWaalsContact O-N 3.14Å; S20-Q23 PolarHBondContact O-N 2.79Å; G21-Q23 VanDerWaalsContact C-N 3.35Å; G21-Q23 PolarHBondContact O-N 2.91Å; Q23-S27 PolarHBondContact O-N 2.84Å
24K63.2Low76.9Confident143 Ų143100.6 Ų100.662%0.62251%0.506SS*.Hα-helixtrans-66.7-47.4176.4-173.3171.5-178.3177.80111.7S20 G21 Q22 K26 S27 D28S20-K24 PolarHBondContact O-N 3.05Å; G21-K24 PolarHBondContact O-N 3.19Å; Q22-K24 VanDerWaalsContact C-N 3.35Å; K24-K26 VanDerWaalsContact C-N 3.31Å; K24-K26 PolarHBondContact O-N 2.93Å; K24-S27 PolarHBondContact O-N 2.92Å; K24-D28 PolarHBondContact O-N 2.8Å
25E61.7Low77.3Confident114 Ų11497.9 Ų97.953%0.53350%0.497SS..Hα-helixtrans-58.9-42.3178.8-170.4179.4178.500112.1G21 S27 D28 Q29G21-E25 PolarHBondContact O-N 3Å; G21-E25 VanDerWaalsContact O-N 3.16Å; E25-S27 VanDerWaalsContact C-N 3.34Å; E25-S27 PolarHBondContact O-N 2.85Å; E25-D28 PolarHBondContact O-N 3.07Å; E25-Q29 HydrophobicContact CG-CG 4.48Å; E25-Q29 WeakPolarHBondContact O-CB 3.33Å; E25-Q29 VanDerWaalsContact O-CG 3.31Å; E25-Q29 WeakPolarHBondContact O-CG 3.46Å; E25-Q29 PolarHBondContact O-N 2.81Å; E25-Q29 PolarHBondContact OE1-NE2 3.49Å
26K59.4Low77.8Confident165 Ų16594.8 Ų94.872%0.71749%0.487SS*.Hα-helixtrans-64-37.5178.7-171175.7-177.4178.50113.1Q22 K24Q22-K26 PolarHBondContact O-N 2.76Å; K24-K26 VanDerWaalsContact C-N 3.31Å; K24-K26 PolarHBondContact O-N 2.93Å
27S60.3Low78.5Confident66 Ų6699.3 Ų99.346%0.46251%0.506SS..Hα-helixtrans-69.5-40176.5-179.90000111.6Q23 K24 E25 Q29 Q30Q23-S27 PolarHBondContact O-N 2.84Å; K24-S27 PolarHBondContact O-N 2.92Å; E25-S27 VanDerWaalsContact C-N 3.34Å; E25-S27 PolarHBondContact O-N 2.85Å; S27-Q29 VanDerWaalsContact C-N 3.32Å; S27-Q30 PolarHBondContact O-N 2.87Å
28D60.6Low79.1Confident101 Ų101100.4 Ų100.454%0.5451%0.514SS..Hα-helixtrans-74.2-23.2-179.1-68-15.7000112.3K24 E25K24-D28 PolarHBondContact O-N 2.8Å; E25-D28 PolarHBondContact O-N 3.07Å
29Q67.9Low79.7Confident127 Ų12796 Ų9659%0.59350%0.503SS*.THydrogen-bonded Turntrans-80.1-14.1174.7-75-178.1-1.300114.1E25 S27 Q31E25-Q29 HydrophobicContact CG-CG 4.48Å; E25-Q29 WeakPolarHBondContact O-CB 3.33Å; E25-Q29 VanDerWaalsContact O-CG 3.31Å; E25-Q29 WeakPolarHBondContact O-CG 3.46Å; E25-Q29 PolarHBondContact O-N 2.81Å; E25-Q29 PolarHBondContact OE1-NE2 3.49Å; S27-Q29 VanDerWaalsContact C-N 3.32Å; Q29-Q31 PolarHBondContact O-N 2.82Å
30Q75.4Confident80.6Confident102 Ų10299.5 Ų99.548%0.47752%0.517SS..  trans-78.692.6-177.1-174.5171.4-15.800111.4S27 V32 K33S27-Q30 PolarHBondContact O-N 2.87Å; Q30-V32 WeakPolarHBondContact CG-O 3.27Å; Q30-V32 PolarHBondContact NE2-O 3.46Å; Q30-V32 PolarHBondContact O-N 3.06Å; Q30-K33 HydrophobicContact CG-CG 4.33Å
31Q89.8Confident81.5Confident86 Ų8698.5 Ų98.540%0.40251%0.508SS..  trans-73-7.8-179-60.5-166.6-6.300114.8Q29 Y53 E54 N55 F58Q29-Q31 PolarHBondContact O-N 2.82Å; Q31-Y53 CarbonylContact O-C 3.55Å; Q31-Y53 WeakPolarHBondContact O-CA 3.32Å; Q31-E54 PolarHBondContact O-N 3.46Å; Q31-N55 PolarHBondContact OE1-ND2 1.99Å; Q31-F58 HydrophobicContact CB-CE2 4.12Å; Q31-F58 HydrophobicContact CB-CZ 4.33Å
32V95.3Very high82.7Confident27 Ų27104 Ų10416%0.16452%0.523CS..EExtended strand (participates in β ladder)trans-136.5122.3177.7-1760000110.3Q30 C51 A52 F58 C118 A120Q30-V32 WeakPolarHBondContact CG-O 3.27Å; Q30-V32 PolarHBondContact NE2-O 3.46Å; Q30-V32 PolarHBondContact O-N 3.06Å; V32-C51 HydrophobicContact CG1-CB 4.43Å; V32-A52 CarbonylContact C-O 3.51Å; V32-A52 VanDerWaalsContact CA-O 3.29Å; V32-A52 WeakPolarHBondContact CA-O 3.26Å; V32-F58 HydrophobicContact CG2-CE2 4.34Å; V32-C118 VanDerWaalsContact CG1-SG 3.6Å; V32-A120 HydrophobicContact CG2-CB 3.69Å
33K96.3Very high84Confident87 Ų87106.4 Ų106.438%0.37853%0.532SS..EExtended strand (participates in β ladder)trans-119.1120.3-176.7-67.2171.3-179.3153.50110Q30 C51 A52 E54Q30-K33 HydrophobicContact CG-CG 4.33Å; K33-C51 CarbonylContact O-C 3.52Å; K33-C51 VanDerWaalsContact O-CA 3.31Å; K33-C51 WeakPolarHBondContact O-CA 3.38Å; K33-A52 PolarHBondContact N-O 2.87Å; K33-A52 PolarHBondContact O-N 3.05Å; K33-E54 IonicContact NZ-OE1 2.76Å; K33-E54 PolarHBondContact NZ-OE1 3.48Å
34Q97.2Very high85.6Confident64 Ų64101.5 Ų101.530%0.29952%0.52SS..EExtended strand (participates in β ladder)trans-100.1140.9-179.3-173.9171.9-66.500111.7I49 N50 Y116 C118Q34-I49 HydrophobicContact CG-CG2 3.72Å; Q34-N50 CarbonylContact C-O 3.59Å; Q34-N50 WeakPolarHBondContact CA-O 3.38Å; Q34-Y116 PolarHBondContact NE2-O 3.48Å; Q34-Y116 PolarHBondContact OE1-O 3.31Å; Q34-C118 PolarHBondContact OE1-SG 3.46Å
35S97Very high87.3Confident64 Ų6495.8 Ų95.845%0.44850%0.502SS..EExtended strand (participates in β ladder)trans-148.3146.8174.764.10000112.4N50S35-N50 PolarHBondContact N-O 2.87Å; S35-N50 PolarHBondContact O-N 2.94Å
36P97.4Very high89Confident52 Ų5294.7 Ų94.734%0.33850%0.499SS..  cis-72.1165.5-9.834.1-36.4000111.8S38 L39P36-S38 VanDerWaalsContact C-N 3.33Å; P36-S38 WeakPolarHBondContact CB-O 3.19Å; P36-L39 HydrophobicContact CG-CB 4.11Å; P36-L39 HydrophobicContact CG-CD1 4.17Å
37Q95.9Very high90.8Very high197 Ų19787.6 Ų87.692%0.92147%0.469SS*.SBendtrans-72-28.7176.3-68.7-178.66.900112.8
38S96.9Very high92.6Very high98 Ų9887.7 Ų87.769%0.68546%0.464SS*.  trans-142.3145175.3-1790000108.6P36P36-S38 VanDerWaalsContact C-N 3.33Å; P36-S38 WeakPolarHBondContact CB-O 3.19Å
39L97.1Very high94.4Very high79 Ų7983.6 Ų83.641%0.41444%0.442SS..  trans-139.3129.3-179.1-175.868.8000108.5P36 V41P36-L39 HydrophobicContact CG-CB 4.11Å; P36-L39 HydrophobicContact CG-CD1 4.17Å; L39-V41 HydrophobicContact CD1-CG2 4.09Å; L39-V41 HydrophobicContact CD2-CG2 3.61Å; L39-V41 HydrophobicContact CG-CG2 3.53Å
40I97.4Very high95.8Very high152 Ų15280.4 Ų80.478%0.77943%0.429SS*.  trans-116.4120.2172.6-60.3173.7000106.7
41V96.9Very high96.9Very high48 Ų4875.7 Ų75.729%0.29141%0.407SS..  trans-126.3141.1-178.4-169.20000108.9L39 S47L39-V41 HydrophobicContact CD1-CG2 4.09Å; L39-V41 HydrophobicContact CD2-CG2 3.61Å; L39-V41 HydrophobicContact CG-CG2 3.53Å; V41-S47 WeakPolarHBondContact CG2-OG 3.32Å
42Q97.3Very high97.2Very high154 Ų15473.2 Ų73.272%0.7240%0.402SS*.  trans-73.3153.8172.9-63.3-60.1-33.300110.6G44 G45Q42-G44 PolarHBondContact O-N 2.87Å; Q42-G45 PolarHBondContact O-N 2.78Å
43K97.6Very high97.3Very high165 Ų16572.6 Ų72.672%0.71740%0.396SS*.THydrogen-bonded Turntrans-53.2134.5173.1-178.6-176.9174.3-1760110.2G45 S108K43-G45 PolarHBondContact O-N 2.78Å; K43-S108 CarbonylContact C-O 3.52Å; K43-S108 VanDerWaalsContact CA-O 3.32Å; K43-S108 WeakPolarHBondContact CA-O 3.37Å
44G97.7Very high97.2Very high41 Ų4172.6 Ų72.642%0.42340%0.398SS..THydrogen-bonded Turntrans82.3-8.4-176.300000114.7Q42 D107 S108Q42-G44 PolarHBondContact O-N 2.87Å; G44-D107 WeakPolarHBondContact CA-OD1 3.47Å; G44-S108 PolarHBondContact N-O 3.39Å
45G97.9Very high97Very high23 Ų2372.1 Ų72.124%0.23740%0.397CS..PPolyproline II helixtrans-73.2172.317500000113.1Q42 K43 S108Q42-G45 PolarHBondContact O-N 2.78Å; K43-G45 PolarHBondContact O-N 2.78Å; G45-S108 VanDerWaalsContact O-CB 3.26Å; G45-S108 WeakPolarHBondContact O-CB 3.31Å; G45-S108 PolarHBondContact O-N 3.47Å; G45-S108 PolarHBondContact O-OG 2.9Å
46I97.6Very high96.8Very high91 Ų9174 Ų7447%0.46741%0.407SS..PPolyproline II helixtrans-101.4121.7177.3-55.8171.6000108.2I48 I105 M106I46-I48 HydrophobicContact CG2-CD1 4.22Å; I46-I48 HydrophobicContact CG2-CG1 3.84Å; I46-I105 WeakPolarHBondContact CA-O 3.31Å; I46-M106 HydrophobicContact CD1-CE 3.79Å; I46-M106 HydrophobicContact CD1-SD 4.31Å; I46-M106 HydrophobicContact CG1-CE 4.04Å; I46-M106 HydrophobicContact CG1-SD 4.19Å; I46-M106 HydrophobicContact CG2-SD 3.89Å
47S97.6Very high96.7Very high15 Ų1575 Ų7511%0.10542%0.419CS..EExtended strand (participates in β ladder)trans-93.2125.6172.7-58.40000109.4V41 H104 I105 S108V41-S47 WeakPolarHBondContact CG2-OG 3.32Å; S47-H104 CarbonylContact O-C 3.49Å; S47-H104 VanDerWaalsContact O-CA 3.3Å; S47-H104 WeakPolarHBondContact O-CA 3.43Å; S47-I105 PolarHBondContact N-O 2.78Å; S47-I105 PolarHBondContact O-N 3.01Å; S47-S108 PolarHBondContact N-OG 3.19Å; S47-S108 PolarHBondContact OG-OG 2.78Å
48I97.8Very high96.6Very high68 Ų6867 Ų6735%0.34938%0.381SS..EExtended strand (participates in β ladder)trans-124.7123.3179.4-53.5177.9000108.8I46 S103I46-I48 HydrophobicContact CG2-CD1 4.22Å; I46-I48 HydrophobicContact CG2-CG1 3.84Å; I48-S103 WeakPolarHBondContact CA-O 3.14Å
49I97.8Very high96.6Very high16 Ų1667 Ų678%0.08237%0.374CS..EExtended strand (participates in β ladder)trans-122.9126.4174.6-45.8177.2000107.6Q34 W63 S102 S103 Y116Q34-I49 HydrophobicContact CG-CG2 3.72Å; I49-W63 HydrophobicContact CB-CH2 3.69Å; I49-W63 HydrophobicContact CB-CZ3 3.9Å; I49-W63 HydrophobicContact CG2-CH2 3.57Å; I49-W63 HydrophobicContact CG2-CZ3 3.73Å; I49-W63 WeakPolarHBondContact O-CH2 3.39Å; I49-S102 CarbonylContact O-C 3.6Å; I49-S102 WeakPolarHBondContact O-CA 3.3Å; I49-S102 WeakPolarHBondContact O-CB 3.37Å; I49-S103 PolarHBondContact N-O 3.34Å; I49-S103 PolarHBondContact O-N 3.03Å; I49-Y116 HydrophobicContact CD1-CD2 3.91Å; I49-Y116 HydrophobicContact CD1-CG 3.83Å
50N97.8Very high96.6Very high60 Ų6066.4 Ų66.432%0.32137%0.366SS..EExtended strand (participates in β ladder)trans-107.3146.9-176-58.5-73000110.5Q34 S35 S102Q34-N50 CarbonylContact C-O 3.59Å; Q34-N50 WeakPolarHBondContact CA-O 3.38Å; S35-N50 PolarHBondContact N-O 2.87Å; S35-N50 PolarHBondContact O-N 2.94Å; N50-S102 WeakPolarHBondContact OD1-CB 3.29Å
51C97.9Very high96.6Very high2 Ų259.1 Ų59.11%0.01433%0.329CS..EExtended strand (participates in β ladder)trans-132.8132.8170.2-70.70000111.1V32 K33 W63 Q100 F101 C118V32-C51 HydrophobicContact CG1-CB 4.43Å; K33-C51 CarbonylContact O-C 3.52Å; K33-C51 VanDerWaalsContact O-CA 3.31Å; K33-C51 WeakPolarHBondContact O-CA 3.38Å; C51-W63 HydrophobicContact CB-CZ2 4.37Å; C51-W63 VanDerWaalsContact SG-CH2 3.53Å; C51-Q100 CarbonylContact O-C 3.57Å; C51-Q100 VanDerWaalsContact O-CA 3.23Å; C51-Q100 WeakPolarHBondContact O-CA 3.31Å; C51-F101 HydrophobicContact CB-CD1 3.96Å; C51-F101 HydrophobicContact CB-CD2 4.47Å; C51-F101 HydrophobicContact CB-CE1 3.48Å; C51-F101 VanDerWaalsContact CB-CE1 3.48Å; C51-F101 HydrophobicContact CB-CE2 4.06Å; C51-F101 HydrophobicContact CB-CG 4.42Å; C51-F101 HydrophobicContact CB-CZ 3.55Å; C51-F101 PolarHBondContact N-O 3.33Å; C51-F101 PolarHBondContact O-N 2.94Å; C51-C118 HydrophobicContact CB-CB 3.74Å; C51-C118 WeakPolarHBondContact CB-SG 3.36Å; C51-C118 WeakPolarHBondContact SG-CB 3.42Å; C51-C118 CovalentContact SG-SG 1.99Å; C51-C118 PolarHBondContact SG-SG 3.06Å
52A97.4Very high96.6Very high35 Ų3557 Ų5729%0.28932%0.317SS..EExtended strand (participates in β ladder)trans-105.7143.9169.400000109V32 K33 K99 Q100V32-A52 CarbonylContact C-O 3.51Å; V32-A52 VanDerWaalsContact CA-O 3.29Å; V32-A52 WeakPolarHBondContact CA-O 3.26Å; K33-A52 PolarHBondContact N-O 2.87Å; K33-A52 PolarHBondContact O-N 3.05Å; A52-K99 WeakPolarHBondContact CA-O 3.23Å; A52-Q100 HydrophobicContact CB-CG 4.09Å
53Y96.1Very high96.7Very high13 Ų1349.7 Ų49.75%0.05128%0.282CS..EExtended strand (participates in β ladder)trans-130155.617669.3-84.2000111.4Q31 N55 F58 F61 F94 K99 F101Q31-Y53 CarbonylContact O-C 3.55Å; Q31-Y53 WeakPolarHBondContact O-CA 3.32Å; Y53-N55 VanDerWaalsContact CD2-O 3.3Å; Y53-N55 WeakPolarHBondContact CD2-O 3.48Å; Y53-N55 WeakPolarHBondContact CE2-O 3.44Å; Y53-F58 HydrophobicContact CD2-CD2 4.18Å; Y53-F61 HydrophobicContact CD1-CD1 4.4Å; Y53-F61 AromaticContact CD1-CE1 3.63Å; Y53-F61 HydrophobicContact CD1-CE1 3.63Å; Y53-F61 HydrophobicContact CD1-CZ 4.41Å; Y53-F61 HydrophobicContact CD2-CE1 4.05Å; Y53-F61 HydrophobicContact CD2-CZ 4.38Å; Y53-F61 AromaticContact CE1-CE1 3.66Å; Y53-F61 HydrophobicContact CE1-CE1 3.66Å; Y53-F61 HydrophobicContact CE1-CZ 4.04Å; Y53-F61 HydrophobicContact CE2-CE1 4.08Å; Y53-F61 HydrophobicContact CE2-CZ 4.02Å; Y53-F61 AromaticContact CG-CE1 3.85Å; Y53-F61 HydrophobicContact CG-CE1 3.85Å; Y53-F61 AromaticContact CZ-CE1 3.9Å; Y53-F61 AromaticContact CZ-CZ 3.85Å; Y53-F94 AromaticContact CE1-CE2 3.98Å; Y53-F94 HydrophobicContact CE1-CE2 3.98Å; Y53-F94 HydrophobicContact CE1-CZ 4.14Å; Y53-F94 WeakPolarHBondContact OH-CZ 3.35Å; Y53-K99 VanDerWaalsContact CD1-C 3.47Å; Y53-K99 HydrophobicContact CD1-CB 4.22Å; Y53-K99 WeakPolarHBondContact CD1-O 3.09Å; Y53-K99 HydrophobicContact CD2-CB 4.49Å; Y53-K99 VanDerWaalsContact CE1-CA 3.44Å; Y53-K99 HydrophobicContact CE1-CB 3.95Å; Y53-K99 WeakPolarHBondContact CE1-O 3.15Å; Y53-K99 HydrophobicContact CE2-CB 4.23Å; Y53-K99 HydrophobicContact CE2-CG 4.46Å; Y53-K99 HydrophobicContact CG-CB 4.48Å; Y53-K99 PolarHBondContact N-O 2.97Å; Y53-K99 VanDerWaalsContact O-CB 3.23Å; Y53-K99 WeakPolarHBondContact O-CB 3.18Å; Y53-K99 WeakPolarHBondContact O-CD 3.38Å; Y53-F101 HydrophobicContact CD1-CD1 4.04Å; Y53-F101 HydrophobicContact CD1-CE1 4.24Å
54E94.4Very high96.6Very high87 Ų8745.6 Ų45.641%0.40726%0.263SS..  trans-104.9-42.2-174.7-64.9-175.9-177.200112.5Q31 K33 T56 K99Q31-E54 PolarHBondContact O-N 3.46Å; K33-E54 IonicContact NZ-OE1 2.76Å; K33-E54 PolarHBondContact NZ-OE1 3.48Å; E54-T56 PolarHBondContact O-N 2.89Å; E54-K99 PolarHBondContact O-NZ 3.07Å
55N93.8Very high96.6Very high54 Ų5445 Ų4529%0.28925%0.249SC..  trans-77117.1-175.3-175.3-3.8000112Q31 Y53 A57 F58Q31-N55 PolarHBondContact OE1-ND2 1.99Å; Y53-N55 VanDerWaalsContact CD2-O 3.3Å; Y53-N55 WeakPolarHBondContact CD2-O 3.48Å; Y53-N55 WeakPolarHBondContact CE2-O 3.44Å; N55-A57 VanDerWaalsContact C-N 3.25Å; N55-A57 PolarHBondContact O-N 3.37Å; N55-A57 VanDerWaalsContact OD1-CB 3.27Å; N55-A57 WeakPolarHBondContact OD1-CB 3.43Å; N55-A57 PolarHBondContact OD1-N 3.01Å; N55-F58 HydrophobicContact CB-CD1 4.23Å; N55-F58 HydrophobicContact CB-CD2 3.83Å; N55-F58 HydrophobicContact CB-CE1 4.04Å; N55-F58 HydrophobicContact CB-CE2 3.63Å; N55-F58 HydrophobicContact CB-CG 4.17Å; N55-F58 HydrophobicContact CB-CZ 3.76Å; N55-F58 WeakPolarHBondContact ND2-CE1 3.48Å; N55-F58 WeakPolarHBondContact O-CD2 3.32Å; N55-F58 PolarHBondContact O-N 2.97Å
56T92.3Very high96.6Very high105 Ų10546.4 Ų46.464%0.64425%0.249SC*.THydrogen-bonded Turntrans-77.2-8.6-178.552.50000114.2E54 F58E54-T56 PolarHBondContact O-N 2.89Å; T56-F58 VanDerWaalsContact C-N 3.3Å
57A94.5Very high96.7Very high73 Ų7346 Ų4660%0.60325%0.245SC*.THydrogen-bonded Turntrans-77.8-16.4175.300000112.9N55 D59N55-A57 VanDerWaalsContact C-N 3.25Å; N55-A57 PolarHBondContact O-N 3.37Å; N55-A57 VanDerWaalsContact OD1-CB 3.27Å; N55-A57 WeakPolarHBondContact OD1-CB 3.43Å; N55-A57 PolarHBondContact OD1-N 3.01Å; A57-D59 PolarHBondContact O-N 2.89Å
58F95.5Very high96.6Very high28 Ų2850.9 Ų50.912%0.12328%0.276CS..  trans-64.6131.2178.1-63.1-24.5000111.5Q31 V32 Y53 N55 T56 F61 A120 S121Q31-F58 HydrophobicContact CB-CE2 4.12Å; Q31-F58 HydrophobicContact CB-CZ 4.33Å; V32-F58 HydrophobicContact CG2-CE2 4.34Å; Y53-F58 HydrophobicContact CD2-CD2 4.18Å; N55-F58 HydrophobicContact CB-CD1 4.23Å; N55-F58 HydrophobicContact CB-CD2 3.83Å; N55-F58 HydrophobicContact CB-CE1 4.04Å; N55-F58 HydrophobicContact CB-CE2 3.63Å; N55-F58 HydrophobicContact CB-CG 4.17Å; N55-F58 HydrophobicContact CB-CZ 3.76Å; N55-F58 WeakPolarHBondContact ND2-CE1 3.48Å; N55-F58 WeakPolarHBondContact O-CD2 3.32Å; N55-F58 PolarHBondContact O-N 2.97Å; T56-F58 VanDerWaalsContact C-N 3.3Å; F58-F61 HydrophobicContact CB-CE1 4.17Å; F58-F61 HydrophobicContact CB-CZ 3.81Å; F58-F61 WeakPolarHBondContact O-CZ 3.12Å; F58-A120 HydrophobicContact CB-CB 4.17Å; F58-A120 HydrophobicContact CD2-CB 3.37Å; F58-A120 HydrophobicContact CE2-CB 3.85Å; F58-A120 HydrophobicContact CG-CB 3.97Å; F58-S121 CarbonylContact C-O 3.52Å; F58-S121 VanDerWaalsContact CA-O 3.32Å; F58-S121 WeakPolarHBondContact CA-O 3.45Å; F58-S121 VanDerWaalsContact CD1-OXT 3.26Å; F58-S121 WeakPolarHBondContact CD1-OXT 3.23Å
59D96.1Very high96.6Very high99 Ų9951.7 Ų51.753%0.52930%0.301SS..  trans-128.80.6-177.374.6-0.5000113.6A57 P80 S121A57-D59 PolarHBondContact O-N 2.89Å; D59-P80 HydrophobicContact CB-CG 4.23Å; D59-P80 WeakPolarHBondContact O-CD 3.22Å; D59-S121 PolarHBondContact N-O 3.43Å
60Y97.1Very high96.6Very high65 Ų6557.9 Ų57.926%0.25533%0.327SS..  trans-132.3121.8177.9-173.8-114.1000111.7P62 A77 A120 S121Y60-P62 HydrophobicContact CD1-CG 3.99Å; Y60-P62 HydrophobicContact CE1-CB 3.83Å; Y60-P62 HydrophobicContact CE1-CG 3.71Å; Y60-P62 WeakPolarHBondContact O-CD 3.36Å; Y60-A77 HydrophobicContact CD2-CB 4.36Å; Y60-A77 HydrophobicContact CE2-CB 3.46Å; Y60-A77 VanDerWaalsContact CE2-CB 3.46Å; Y60-A77 WeakPolarHBondContact OH-CB 3.45Å; Y60-A120 WeakPolarHBondContact O-CA 3.45Å; Y60-S121 PolarHBondContact N-O 3.43Å; Y60-S121 PolarHBondContact O-N 3.46Å
61F97.7Very high96.5Very high0 Ų057.4 Ų57.40%034%0.336CS..EExtended strand (participates in β ladder)trans-124.180.2-172.5-59.4-90.7000111.1Y53 F58 A77 I78 P80 F94 F101 A120Y53-F61 HydrophobicContact CD1-CD1 4.4Å; Y53-F61 AromaticContact CD1-CE1 3.63Å; Y53-F61 HydrophobicContact CD1-CE1 3.63Å; Y53-F61 HydrophobicContact CD1-CZ 4.41Å; Y53-F61 HydrophobicContact CD2-CE1 4.05Å; Y53-F61 HydrophobicContact CD2-CZ 4.38Å; Y53-F61 AromaticContact CE1-CE1 3.66Å; Y53-F61 HydrophobicContact CE1-CE1 3.66Å; Y53-F61 HydrophobicContact CE1-CZ 4.04Å; Y53-F61 HydrophobicContact CE2-CE1 4.08Å; Y53-F61 HydrophobicContact CE2-CZ 4.02Å; Y53-F61 AromaticContact CG-CE1 3.85Å; Y53-F61 HydrophobicContact CG-CE1 3.85Å; Y53-F61 AromaticContact CZ-CE1 3.9Å; Y53-F61 AromaticContact CZ-CZ 3.85Å; F58-F61 HydrophobicContact CB-CE1 4.17Å; F58-F61 HydrophobicContact CB-CZ 3.81Å; F58-F61 WeakPolarHBondContact O-CZ 3.12Å; F61-A77 WeakPolarHBondContact O-CA 3.39Å; F61-I78 HydrophobicContact CB-CG2 3.83Å; F61-I78 PolarHBondContact N-O 2.81Å; F61-I78 PolarHBondContact O-N 3.26Å; F61-P80 HydrophobicContact CE2-CG 3.86Å; F61-F94 AromaticContact CD1-CE2 3.91Å; F61-F94 HydrophobicContact CD1-CE2 3.91Å; F61-F94 HydrophobicContact CD2-CD2 4.07Å; F61-F94 AromaticContact CD2-CE2 3.49Å; F61-F94 HydrophobicContact CD2-CE2 3.49Å; F61-F94 VanDerWaalsContact CD2-CE2 3.49Å; F61-F94 HydrophobicContact CD2-CZ 4.19Å; F61-F94 AromaticContact CE1-CE2 3.8Å; F61-F94 HydrophobicContact CE1-CE2 3.8Å; F61-F94 HydrophobicContact CE1-CZ 4.45Å; F61-F94 HydrophobicContact CE2-CD2 4.41Å; F61-F94 AromaticContact CE2-CE2 3.42Å; F61-F94 HydrophobicContact CE2-CE2 3.42Å; F61-F94 VanDerWaalsContact CE2-CE2 3.42Å; F61-F94 AromaticContact CE2-CZ 3.71Å; F61-F94 HydrophobicContact CE2-CZ 3.71Å; F61-F94 HydrophobicContact CG-CD2 4.18Å; F61-F94 AromaticContact CG-CE2 3.75Å; F61-F94 HydrophobicContact CG-CE2 3.75Å; F61-F94 AromaticContact CZ-CE2 3.57Å; F61-F94 HydrophobicContact CZ-CE2 3.57Å; F61-F94 AromaticContact CZ-CZ 3.84Å; F61-F94 HydrophobicContact CZ-CZ 3.84Å; F61-F101 HydrophobicContact CB-CD2 4.03Å; F61-F101 HydrophobicContact CB-CE2 3.99Å; F61-F101 HydrophobicContact CB-CG 4.37Å; F61-F101 HydrophobicContact CB-CZ 4.3Å; F61-F101 AromaticContact CD1-CD1 3.73Å; F61-F101 HydrophobicContact CD1-CD1 3.73Å; F61-F101 AromaticContact CD1-CE1 3.58Å; F61-F101 HydrophobicContact CD1-CE1 3.58Å; F61-F101 HydrophobicContact CD1-CE2 4.42Å; F61-F101 HydrophobicContact CD1-CG 4.23Å; F61-F101 AromaticContact CD1-CZ 3.95Å; F61-F101 HydrophobicContact CD1-CZ 3.95Å; F61-F101 HydrophobicContact CE1-CD1 4.36Å; F61-F101 HydrophobicContact CE1-CE1 4.28Å; F61-F101 HydrophobicContact CG-CD1 4.48Å; F61-A120 HydrophobicContact CD1-CB 3.66Å; F61-A120 HydrophobicContact CE1-CB 3.61Å
62P97.1Very high96.5Very high4 Ų460.9 Ų60.93%0.02636%0.359CS..EExtended strand (participates in β ladder)trans-81.6146.7178.532.7-35.6000112.7Y60 Y64 L74 A77 A119Y60-P62 HydrophobicContact CD1-CG 3.99Å; Y60-P62 HydrophobicContact CE1-CB 3.83Å; Y60-P62 HydrophobicContact CE1-CG 3.71Å; Y60-P62 WeakPolarHBondContact O-CD 3.36Å; P62-Y64 HydrophobicContact CB-CD2 4.43Å; P62-Y64 HydrophobicContact CB-CE2 3.79Å; P62-Y64 HydrophobicContact CG-CE2 3.79Å; P62-L74 HydrophobicContact CB-CD1 3.6Å; P62-A77 HydrophobicContact CB-CB 4.02Å; P62-A119 WeakPolarHBondContact CD-O 3.25Å; P62-A119 HydrophobicContact CG-CB 4.12Å; P62-A119 PolarHBondContact O-N 3.05Å
63W97.8Very high96.5Very high0 Ų062 Ų620%037%0.368CS..EExtended strand (participates in β ladder)trans-108.6134.9163.7-77.586.5000109.8I49 C51 L75 I76 I92 F101 S103 F117 C118I49-W63 HydrophobicContact CB-CH2 3.69Å; I49-W63 HydrophobicContact CB-CZ3 3.9Å; I49-W63 HydrophobicContact CG2-CH2 3.57Å; I49-W63 HydrophobicContact CG2-CZ3 3.73Å; I49-W63 WeakPolarHBondContact O-CH2 3.39Å; C51-W63 HydrophobicContact CB-CZ2 4.37Å; C51-W63 VanDerWaalsContact SG-CH2 3.53Å; W63-L75 WeakPolarHBondContact O-CB 3.3Å; W63-L75 PolarHBondContact O-N 3.38Å; W63-I76 HydrophobicContact CB-CG2 4.41Å; W63-I76 PolarHBondContact N-O 2.95Å; W63-I76 PolarHBondContact O-N 2.86Å; W63-I92 VanDerWaalsContact CD1-CD1 3.46Å; W63-I92 HydrophobicContact CG-CD1 4.33Å; W63-I92 HydrophobicContact CG-CG1 4.48Å; W63-F101 AromaticContact CE2-CE2 3.88Å; W63-F101 HydrophobicContact CZ2-CD2 4.25Å; W63-F101 HydrophobicContact CZ2-CE2 4.18Å; W63-F101 AromaticContact NE1-CD2 3.35Å; W63-F101 VanDerWaalsContact NE1-CD2 3.35Å; W63-F101 AromaticContact NE1-CE2 3.46Å; W63-S103 VanDerWaalsContact CE2-CB 3.47Å; W63-F117 CarbonylContact C-O 3.58Å; W63-F117 WeakPolarHBondContact CA-O 3.42Å; W63-C118 HydrophobicContact CD2-CB 4.01Å; W63-C118 HydrophobicContact CE3-CB 3.96Å; W63-C118 HydrophobicContact CH2-CB 3.75Å; W63-C118 HydrophobicContact CZ2-CB 3.79Å; W63-C118 HydrophobicContact CZ3-CB 3.84Å
64Y97.5Very high96.6Very high78 Ų7865.9 Ų65.931%0.30639%0.389SS..EExtended strand (participates in β ladder)trans-112.5147.5175-66.6-97.4000110.4P62 P72 A73 L74 Y116 F117P62-Y64 HydrophobicContact CB-CD2 4.43Å; P62-Y64 HydrophobicContact CB-CE2 3.79Å; P62-Y64 HydrophobicContact CG-CE2 3.79Å; Y64-P72 HydrophobicContact CD1-CB 4.25Å; Y64-A73 CarbonylContact C-O 3.52Å; Y64-A73 WeakPolarHBondContact CA-O 2.85Å; Y64-L74 HydrophobicContact CD1-CB 4.35Å; Y64-L74 HydrophobicContact CE1-CB 4.05Å; Y64-L74 HydrophobicContact CE1-CD1 4.35Å; Y64-Y116 WeakPolarHBondContact O-CA 3.32Å; Y64-F117 PolarHBondContact N-O 3.21Å; Y64-F117 PolarHBondContact O-N 3.13Å
65Q97.4Very high96.7Very high28 Ų2863.9 Ų63.913%0.13138%0.381CS..EExtended strand (participates in β ladder)trans-118.1135.1171.9-175.6-173.752.800109.1F67 A73 L75 A114 Y116Q65-F67 VanDerWaalsContact CD-CZ 3.44Å; Q65-F67 HydrophobicContact CG-CE2 4.38Å; Q65-F67 HydrophobicContact CG-CZ 4.3Å; Q65-F67 VanDerWaalsContact OE1-CE2 3.26Å; Q65-F67 VanDerWaalsContact OE1-CZ 3.3Å; Q65-A73 PolarHBondContact N-O 2.95Å; Q65-A73 PolarHBondContact O-N 2.92Å; Q65-L75 HydrophobicContact CB-CB 4.33Å; Q65-L75 HydrophobicContact CB-CD2 4.45Å; Q65-A114 HydrophobicContact CG-CB 3.62Å; Q65-Y116 HydrophobicContact CB-CD1 4.21Å; Q65-Y116 HydrophobicContact CB-CE1 4.02Å; Q65-Y116 HydrophobicContact CG-CD1 4.26Å; Q65-Y116 HydrophobicContact CG-CE1 3.73Å; Q65-Y116 PolarHBondContact NE2-OH 3.16Å
66Q98.3Very high96.8Very high53 Ų5361.7 Ų61.725%0.24837%0.37CS..EExtended strand (participates in β ladder)trans-128.1112.7176.5-175-178.620.500110.2K70 P72 A114 T115 F117Q66-K70 VanDerWaalsContact CG-O 3.27Å; Q66-K70 WeakPolarHBondContact CG-O 3.41Å; Q66-K70 PolarHBondContact NE2-O 3.04Å; Q66-P72 HydrophobicContact CB-CG 4.47Å; Q66-P72 HydrophobicContact CG-CG 4.48Å; Q66-A114 WeakPolarHBondContact O-CB 3.02Å; Q66-T115 PolarHBondContact N-O 3.47Å; Q66-T115 PolarHBondContact O-N 3.16Å; Q66-F117 HydrophobicContact CB-CE2 3.81Å; Q66-F117 VanDerWaalsContact OE1-CE2 3.23Å
67F97.8Very high97Very high83 Ų8357.3 Ų57.336%0.36434%0.344SS..  trans-77.8154.3169.3-67.5-65.6000111.5Q65 G69 K70 G111 A114Q65-F67 VanDerWaalsContact CD-CZ 3.44Å; Q65-F67 HydrophobicContact CG-CE2 4.38Å; Q65-F67 HydrophobicContact CG-CZ 4.3Å; Q65-F67 VanDerWaalsContact OE1-CE2 3.26Å; Q65-F67 VanDerWaalsContact OE1-CZ 3.3Å; F67-G69 PolarHBondContact O-N 3.18Å; F67-K70 HydrophobicContact CB-CB 4.38Å; F67-K70 HydrophobicContact CB-CG 4.15Å; F67-K70 PolarHBondContact O-N 3.47Å; F67-G111 VanDerWaalsContact CE1-O 3.3Å; F67-G111 WeakPolarHBondContact CE1-O 3.4Å; F67-A114 HydrophobicContact CD1-CB 3.91Å; F67-A114 HydrophobicContact CE1-CB 3.97Å
68P96.6Very high97.1Very high118 Ų11854 Ų5477%0.76632%0.316SS*.THydrogen-bonded Turntrans-50.9128.5174.9-27.635.5000112.3K70P68-K70 VanDerWaalsContact C-N 3.26Å; P68-K70 PolarHBondContact O-N 3.49Å
69G97.4Very high97.2Very high85 Ų8559.8 Ų59.888%0.87634%0.337SS*.THydrogen-bonded Turntrans74.16.7-179.600000115.7F67F67-G69 PolarHBondContact O-N 3.18Å
70K97.3Very high97.1Very high145 Ų14556.8 Ų56.863%0.6332%0.323SS*.SBendtrans-111.9163.1174-57.7-62.5-178.4-179.60111Q66 F67 P68Q66-K70 VanDerWaalsContact CG-O 3.27Å; Q66-K70 WeakPolarHBondContact CG-O 3.41Å; Q66-K70 PolarHBondContact NE2-O 3.04Å; F67-K70 HydrophobicContact CB-CB 4.38Å; F67-K70 HydrophobicContact CB-CG 4.15Å; F67-K70 PolarHBondContact O-N 3.47Å; P68-K70 VanDerWaalsContact C-N 3.26Å; P68-K70 PolarHBondContact O-N 3.49Å
71G97.1Very high96.9Very high50 Ų5060.1 Ų60.152%0.51535%0.345SS..  trans-78.3161.9167.600000111.7A73G71-A73 PolarHBondContact O-N 3.48Å
72P97.5Very high96.9Very high76 Ų7662.8 Ų62.849%0.49436%0.361SS..  trans-59.7132.1171-2132.8000111.4Y64 Q66 F117Y64-P72 HydrophobicContact CD1-CB 4.25Å; Q66-P72 HydrophobicContact CB-CG 4.47Å; Q66-P72 HydrophobicContact CG-CG 4.48Å; P72-F117 HydrophobicContact CG-CE2 4.36Å
73A97.9Very high96.8Very high58 Ų5866.9 Ų66.948%0.47939%0.39SS..EExtended strand (participates in β ladder)trans-117.1141.317500000110Y64 Q65 G71 L75Y64-A73 CarbonylContact C-O 3.52Å; Y64-A73 WeakPolarHBondContact CA-O 2.85Å; Q65-A73 PolarHBondContact N-O 2.95Å; Q65-A73 PolarHBondContact O-N 2.92Å; G71-A73 PolarHBondContact O-N 3.48Å; A73-L75 PolarHBondContact O-N 3.43Å
74L97.1Very high96.8Very high94 Ų9472.2 Ų72.249%0.49242%0.415SS..EExtended strand (participates in β ladder)trans-63.6123.3176.2179.367.1000109.1P62 Y64P62-L74 HydrophobicContact CB-CD1 3.6Å; Y64-L74 HydrophobicContact CD1-CB 4.35Å; Y64-L74 HydrophobicContact CE1-CB 4.05Å; Y64-L74 HydrophobicContact CE1-CD1 4.35Å
75L96Very high96.8Very high45 Ų4572.7 Ų72.724%0.23642%0.419CS..EExtended strand (participates in β ladder)trans-93.5-57.3179.1179.968000110.4W63 Q65 A73 F90 Y116W63-L75 WeakPolarHBondContact O-CB 3.3Å; W63-L75 PolarHBondContact O-N 3.38Å; Q65-L75 HydrophobicContact CB-CB 4.33Å; Q65-L75 HydrophobicContact CB-CD2 4.45Å; A73-L75 PolarHBondContact O-N 3.43Å; L75-F90 HydrophobicContact CD1-CD1 4.48Å; L75-F90 HydrophobicContact CD1-CD2 4.37Å; L75-F90 HydrophobicContact CD1-CE1 4.31Å; L75-F90 HydrophobicContact CD1-CE2 4.23Å; L75-F90 HydrophobicContact CD1-CZ 4.2Å; L75-F90 HydrophobicContact CD2-CD1 3.61Å; L75-F90 HydrophobicContact CD2-CE1 3.64Å; L75-F90 HydrophobicContact CD2-CG 4.25Å; L75-F90 HydrophobicContact CD2-CZ 4.33Å; L75-F90 HydrophobicContact CG-CD1 4.38Å; L75-Y116 HydrophobicContact CD2-CD1 4.18Å; L75-Y116 HydrophobicContact CD2-CE1 3.93Å
76I96.4Very high96.8Very high9 Ų978 Ų785%0.04644%0.441CS..EExtended strand (participates in β ladder)trans-161.9153.1-179.2-174.2178.8000108.9W63 K85 E87 I92W63-I76 HydrophobicContact CB-CG2 4.41Å; W63-I76 PolarHBondContact N-O 2.95Å; W63-I76 PolarHBondContact O-N 2.86Å; I76-K85 HydrophobicContact CD1-CB 4.37Å; I76-K85 HydrophobicContact CD1-CD 4.05Å; I76-K85 HydrophobicContact CD1-CG 3.98Å; I76-K85 HydrophobicContact CG1-CD 4.03Å; I76-E87 HydrophobicContact CD1-CB 3.71Å; I76-E87 HydrophobicContact CG1-CB 4.46Å; I76-I92 HydrophobicContact CB-CD1 3.89Å; I76-I92 HydrophobicContact CD1-CD1 4.1Å; I76-I92 HydrophobicContact CD1-CG1 4.31Å; I76-I92 HydrophobicContact CG1-CD1 3.75Å; I76-I92 HydrophobicContact CG1-CG1 4.47Å; I76-I92 HydrophobicContact CG2-CD1 3.32Å; I76-I92 HydrophobicContact CG2-CG1 3.68Å
77A96.6Very high96.6Very high12 Ų1281.3 Ų81.310%0.09946%0.457CS..EExtended strand (participates in β ladder)trans-137.7148.8175.700000111.5Y60 F61 P62 K85Y60-A77 HydrophobicContact CD2-CB 4.36Å; Y60-A77 HydrophobicContact CE2-CB 3.46Å; Y60-A77 VanDerWaalsContact CE2-CB 3.46Å; Y60-A77 WeakPolarHBondContact OH-CB 3.45Å; F61-A77 WeakPolarHBondContact O-CA 3.39Å; P62-A77 HydrophobicContact CB-CB 4.02Å; A77-K85 WeakPolarHBondContact O-CD 3.47Å; A77-K85 PolarHBondContact O-NZ 3.41Å
78I97.6Very high96.5Very high3 Ų380.2 Ų80.22%0.01547%0.469CS..EExtended strand (participates in β ladder)trans-123.9155.5178.1-161.3159.4000110.7F61 V82 K85 I92 F94F61-I78 HydrophobicContact CB-CG2 3.83Å; F61-I78 PolarHBondContact N-O 2.81Å; F61-I78 PolarHBondContact O-N 3.26Å; I78-V82 HydrophobicContact CD1-CB 4.3Å; I78-V82 HydrophobicContact CD1-CG1 4.05Å; I78-V82 VanDerWaalsContact CD1-O 3.32Å; I78-V82 WeakPolarHBondContact CD1-O 3.2Å; I78-V82 HydrophobicContact CG1-CB 3.93Å; I78-V82 HydrophobicContact CG1-CG1 4.08Å; I78-K85 HydrophobicContact CD1-CB 3.97Å; I78-K85 HydrophobicContact CG1-CB 4.3Å; I78-I92 HydrophobicContact CB-CB 4.42Å; I78-I92 HydrophobicContact CB-CD1 4.42Å; I78-I92 HydrophobicContact CB-CG2 3.98Å; I78-I92 HydrophobicContact CD1-CB 4.31Å; I78-I92 HydrophobicContact CD1-CG2 4.06Å; I78-I92 HydrophobicContact CG2-CB 4.48Å; I78-I92 HydrophobicContact CG2-CG2 3.54Å; I78-F94 HydrophobicContact CD1-CB 3.91Å; I78-F94 HydrophobicContact CG1-CB 4.37Å; I78-F94 HydrophobicContact CG2-CB 4.19Å; I78-F94 HydrophobicContact CG2-CD2 4.15Å
79R96.8Very high96.5Very high151 Ų15177.5 Ų77.557%0.5744%0.444SS*.  trans-116.2155.5174.2-71.3-169.1175.587.93.4110.1D81 V82R79-D81 WeakPolarHBondContact CB-OD1 3.18Å; R79-D81 PolarHBondContact O-N 2.79Å; R79-V82 PolarHBondContact O-N 2.89Å
80P94Very high96.4Very high35 Ų3574.7 Ų74.723%0.22741%0.407CS..THydrogen-bonded Turntrans-58.3-20.8-173.6-23.324.9000117.3D59 F61 V82 F94 K96D59-P80 HydrophobicContact CB-CG 4.23Å; D59-P80 WeakPolarHBondContact O-CD 3.22Å; F61-P80 HydrophobicContact CE2-CG 3.86Å; P80-V82 VanDerWaalsContact C-N 3.29Å; P80-F94 VanDerWaalsContact CA-CE1 3.48Å; P80-F94 HydrophobicContact CB-CE1 3.81Å; P80-F94 HydrophobicContact CB-CZ 4.1Å; P80-F94 HydrophobicContact CG-CZ 4.32Å; P80-K96 HydrophobicContact CB-CD 4.49Å
81D93.6Very high96.4Very high135 Ų13568.4 Ų68.472%0.72238%0.381SS*.THydrogen-bonded Turntrans-79.7-12.3178.261.7-44.3000113.1R79R79-D81 WeakPolarHBondContact CB-OD1 3.18Å; R79-D81 PolarHBondContact O-N 2.79Å
82V96.6Very high96.4Very high56 Ų5666 Ų6634%0.33936%0.357SS..  trans-109.8118.7-179.8-176.80000109I78 R79 P80 E84 K85I78-V82 HydrophobicContact CD1-CB 4.3Å; I78-V82 HydrophobicContact CD1-CG1 4.05Å; I78-V82 VanDerWaalsContact CD1-O 3.32Å; I78-V82 WeakPolarHBondContact CD1-O 3.2Å; I78-V82 HydrophobicContact CG1-CB 3.93Å; I78-V82 HydrophobicContact CG1-CG1 4.08Å; R79-V82 PolarHBondContact O-N 2.89Å; P80-V82 VanDerWaalsContact C-N 3.29Å; V82-E84 WeakPolarHBondContact CG1-O 3.43Å; V82-K85 HydrophobicContact CG1-CB 4.46Å
83S96.4Very high96.4Very high91 Ų9163.8 Ų63.864%0.63634%0.343SS*.SBendtrans-75.1-30.1179.259.40000113S93 F94S83-S93 CarbonylContact O-C 3.54Å; S83-S93 WeakPolarHBondContact O-CA 3.45Å; S83-F94 PolarHBondContact O-N 3Å
84E97.5Very high96.4Very high112 Ų11261.8 Ų61.852%0.52332%0.323SS..EExtended strand (participates in β ladder)trans-150.4140.6-179.1-172.7172.996.300111.2V82 T91 I92 S93V82-E84 WeakPolarHBondContact CG1-O 3.43Å; E84-T91 VanDerWaalsContact CD-CG2 3.45Å; E84-T91 HydrophobicContact CG-CG2 3.37Å; E84-I92 CarbonylContact C-O 3.56Å; E84-I92 VanDerWaalsContact CA-O 3.25Å; E84-I92 WeakPolarHBondContact CA-O 3.49Å; E84-S93 PolarHBondContact OE2-OG 3.18Å
85K97.4Very high96.4Very high87 Ų8761 Ų6138%0.37832%0.319SS..EExtended strand (participates in β ladder)trans-135.8131.7173.3-171.8-176.2172.9175.40110.1I76 A77 I78 V82 T91 I92I76-K85 HydrophobicContact CD1-CB 4.37Å; I76-K85 HydrophobicContact CD1-CD 4.05Å; I76-K85 HydrophobicContact CD1-CG 3.98Å; I76-K85 HydrophobicContact CG1-CD 4.03Å; A77-K85 WeakPolarHBondContact O-CD 3.47Å; A77-K85 PolarHBondContact O-NZ 3.41Å; I78-K85 HydrophobicContact CD1-CB 3.97Å; I78-K85 HydrophobicContact CG1-CB 4.3Å; V82-K85 HydrophobicContact CG1-CB 4.46Å; K85-T91 CarbonylContact O-C 3.56Å; K85-T91 WeakPolarHBondContact O-CA 3.46Å; K85-I92 PolarHBondContact N-O 2.96Å; K85-I92 PolarHBondContact O-N 3.4Å
86K96.9Very high96.3Very high140 Ų14065.6 Ų65.661%0.60934%0.337SS*.EExtended strand (participates in β ladder)trans-116139.1-177.8-173.4176.1-178.2178.50111.5G88 F90K86-G88 WeakPolarHBondContact CE-O 3.32Å; K86-F90 CarbonylContact C-O 3.53Å; K86-F90 WeakPolarHBondContact CA-O 3.37Å
87E94.6Very high96.2Very high122 Ų12270.6 Ų70.657%0.5737%0.373SS*.EExtended strand (participates in β ladder)trans-139.1101.7173.5-171.666.5-129.500108.7I76 R89 F90I76-E87 HydrophobicContact CD1-CB 3.71Å; I76-E87 HydrophobicContact CG1-CB 4.46Å; E87-R89 PolarHBondContact O-N 2.76Å; E87-R89 VanDerWaalsContact O-N 3.14Å; E87-F90 PolarHBondContact N-O 3.18Å; E87-F90 WeakPolarHBondContact O-CB 3.26Å; E87-F90 PolarHBondContact O-N 3.3Å
88G95.4Very high96.2Very high61 Ų6172.1 Ų72.163%0.62939%0.386SS*.THydrogen-bonded Turntrans58.5-116.6-174.300000112.8K86K86-G88 WeakPolarHBondContact CE-O 3.32Å
89R96Very high96.1Very high60 Ų6075.8 Ų75.823%0.22640%0.402CS..THydrogen-bonded Turntrans-87-9.3176.7-68-170.9-59.9102.92.2113.7E87 M106 D107 D112E87-R89 PolarHBondContact O-N 2.76Å; E87-R89 VanDerWaalsContact O-N 3.14Å; R89-M106 WeakPolarHBondContact CB-O 3.37Å; R89-M106 WeakPolarHBondContact CD-O 3.42Å; R89-M106 PolarHBondContact NH1-O 3.34Å; R89-M106 PolarHBondContact O-N 3.23Å; R89-D107 PolarHBondContact NH1-O 3.2Å; R89-D112 IonicContact CZ-OD1 3.71Å; R89-D112 IonicContact CZ-OD2 3.28Å; R89-D112 VanDerWaalsContact CZ-OD2 3.28Å; R89-D112 IonicContact NH1-OD1 3.83Å; R89-D112 IonicContact NH1-OD2 2.73Å; R89-D112 PolarHBondContact NH1-OD2 3.28Å; R89-D112 IonicContact NH2-OD1 2.72Å; R89-D112 PolarHBondContact NH2-OD1 3.16Å; R89-D112 IonicContact NH2-OD2 2.93Å; R89-D112 PolarHBondContact NH2-OD2 3Å
90F95.8Very high96.2Very high26 Ų2673.1 Ų73.111%0.11440%0.396CS..EExtended strand (participates in β ladder)trans-92.6134.6-179.7-65.1-90.7000110.8L75 K86 E87 H104 I105 Y116L75-F90 HydrophobicContact CD1-CD1 4.48Å; L75-F90 HydrophobicContact CD1-CD2 4.37Å; L75-F90 HydrophobicContact CD1-CE1 4.31Å; L75-F90 HydrophobicContact CD1-CE2 4.23Å; L75-F90 HydrophobicContact CD1-CZ 4.2Å; L75-F90 HydrophobicContact CD2-CD1 3.61Å; L75-F90 HydrophobicContact CD2-CE1 3.64Å; L75-F90 HydrophobicContact CD2-CG 4.25Å; L75-F90 HydrophobicContact CD2-CZ 4.33Å; L75-F90 HydrophobicContact CG-CD1 4.38Å; K86-F90 CarbonylContact C-O 3.53Å; K86-F90 WeakPolarHBondContact CA-O 3.37Å; E87-F90 PolarHBondContact N-O 3.18Å; E87-F90 WeakPolarHBondContact O-CB 3.26Å; E87-F90 PolarHBondContact O-N 3.3Å; F90-H104 CarbonylContact C-O 3.54Å; F90-H104 WeakPolarHBondContact CA-O 3.23Å; F90-I105 HydrophobicContact CD1-CB 4.41Å; F90-I105 HydrophobicContact CD1-CD1 4.09Å; F90-I105 HydrophobicContact CD1-CG1 3.64Å; F90-I105 HydrophobicContact CD1-CG2 4.3Å; F90-I105 HydrophobicContact CE1-CB 4.3Å; F90-I105 HydrophobicContact CE1-CD1 3.39Å; F90-I105 HydrophobicContact CE1-CG1 3.47Å; F90-I105 VanDerWaalsContact CE1-CG1 3.47Å; F90-I105 HydrophobicContact CE1-CG2 3.98Å; F90-I105 HydrophobicContact CZ-CD1 4.18Å; F90-I105 HydrophobicContact CZ-CG1 4.43Å; F90-I105 HydrophobicContact CZ-CG2 4.17Å; F90-Y116 AromaticContact CE1-CE1 3.97Å; F90-Y116 HydrophobicContact CE1-CE1 3.97Å
91T96.9Very high96.3Very high14 Ų1471.6 Ų71.69%0.08639%0.385CS..EExtended strand (participates in β ladder)trans-130.4129.8172.6-59.50000108.9E84 K85 S103 H104E84-T91 VanDerWaalsContact CD-CG2 3.45Å; E84-T91 HydrophobicContact CG-CG2 3.37Å; K85-T91 CarbonylContact O-C 3.56Å; K85-T91 WeakPolarHBondContact O-CA 3.46Å; T91-S103 CarbonylContact O-C 3.51Å; T91-S103 WeakPolarHBondContact O-CA 3.17Å; T91-H104 PolarHBondContact N-O 2.91Å; T91-H104 PolarHBondContact O-N 3.48Å
92I97.3Very high96.5Very high0 Ų066 Ų660%036%0.357CS..EExtended strand (participates in β ladder)trans-100.1130.7164.4-60.2166.7000108.5W63 I76 I78 E84 K85 S102W63-I92 VanDerWaalsContact CD1-CD1 3.46Å; W63-I92 HydrophobicContact CG-CD1 4.33Å; W63-I92 HydrophobicContact CG-CG1 4.48Å; I76-I92 HydrophobicContact CB-CD1 3.89Å; I76-I92 HydrophobicContact CD1-CD1 4.1Å; I76-I92 HydrophobicContact CD1-CG1 4.31Å; I76-I92 HydrophobicContact CG1-CD1 3.75Å; I76-I92 HydrophobicContact CG1-CG1 4.47Å; I76-I92 HydrophobicContact CG2-CD1 3.32Å; I76-I92 HydrophobicContact CG2-CG1 3.68Å; I78-I92 HydrophobicContact CB-CB 4.42Å; I78-I92 HydrophobicContact CB-CD1 4.42Å; I78-I92 HydrophobicContact CB-CG2 3.98Å; I78-I92 HydrophobicContact CD1-CB 4.31Å; I78-I92 HydrophobicContact CD1-CG2 4.06Å; I78-I92 HydrophobicContact CG2-CB 4.48Å; I78-I92 HydrophobicContact CG2-CG2 3.54Å; E84-I92 CarbonylContact C-O 3.56Å; E84-I92 VanDerWaalsContact CA-O 3.25Å; E84-I92 WeakPolarHBondContact CA-O 3.49Å; K85-I92 PolarHBondContact N-O 2.96Å; K85-I92 PolarHBondContact O-N 3.4Å; I92-S102 CarbonylContact C-O 3.5Å; I92-S102 WeakPolarHBondContact CA-O 3.47Å; I92-S102 WeakPolarHBondContact CG2-O 3Å
93S97.4Very high96.6Very high28 Ų2863.3 Ų63.320%0.19634%0.341CS..EExtended strand (participates in β ladder)trans-110.7137.5168.3-48.90000109.6S83 E84 F101 S102S83-S93 CarbonylContact O-C 3.54Å; S83-S93 WeakPolarHBondContact O-CA 3.45Å; E84-S93 PolarHBondContact OE2-OG 3.18Å; S93-F101 CarbonylContact O-C 3.55Å; S93-F101 WeakPolarHBondContact O-CA 3.27Å; S93-F101 WeakPolarHBondContact O-CB 3.46Å; S93-S102 PolarHBondContact N-O 3.45Å; S93-S102 PolarHBondContact O-N 2.93Å
94F98Very high96.6Very high17 Ų1760.9 Ų60.98%0.07532%0.319CS..EExtended strand (participates in β ladder)trans-120.5131-178.7-174.5-94.6000110.7Y53 F61 I78 P80 S83 K96 F101Y53-F94 AromaticContact CE1-CE2 3.98Å; Y53-F94 HydrophobicContact CE1-CE2 3.98Å; Y53-F94 HydrophobicContact CE1-CZ 4.14Å; Y53-F94 WeakPolarHBondContact OH-CZ 3.35Å; F61-F94 AromaticContact CD1-CE2 3.91Å; F61-F94 HydrophobicContact CD1-CE2 3.91Å; F61-F94 HydrophobicContact CD2-CD2 4.07Å; F61-F94 AromaticContact CD2-CE2 3.49Å; F61-F94 HydrophobicContact CD2-CE2 3.49Å; F61-F94 VanDerWaalsContact CD2-CE2 3.49Å; F61-F94 HydrophobicContact CD2-CZ 4.19Å; F61-F94 AromaticContact CE1-CE2 3.8Å; F61-F94 HydrophobicContact CE1-CE2 3.8Å; F61-F94 HydrophobicContact CE1-CZ 4.45Å; F61-F94 HydrophobicContact CE2-CD2 4.41Å; F61-F94 AromaticContact CE2-CE2 3.42Å; F61-F94 HydrophobicContact CE2-CE2 3.42Å; F61-F94 VanDerWaalsContact CE2-CE2 3.42Å; F61-F94 AromaticContact CE2-CZ 3.71Å; F61-F94 HydrophobicContact CE2-CZ 3.71Å; F61-F94 HydrophobicContact CG-CD2 4.18Å; F61-F94 AromaticContact CG-CE2 3.75Å; F61-F94 HydrophobicContact CG-CE2 3.75Å; F61-F94 AromaticContact CZ-CE2 3.57Å; F61-F94 HydrophobicContact CZ-CE2 3.57Å; F61-F94 AromaticContact CZ-CZ 3.84Å; F61-F94 HydrophobicContact CZ-CZ 3.84Å; I78-F94 HydrophobicContact CD1-CB 3.91Å; I78-F94 HydrophobicContact CG1-CB 4.37Å; I78-F94 HydrophobicContact CG2-CB 4.19Å; I78-F94 HydrophobicContact CG2-CD2 4.15Å; P80-F94 VanDerWaalsContact CA-CE1 3.48Å; P80-F94 HydrophobicContact CB-CE1 3.81Å; P80-F94 HydrophobicContact CB-CZ 4.1Å; P80-F94 HydrophobicContact CG-CZ 4.32Å; S83-F94 PolarHBondContact O-N 3Å; F94-K96 HydrophobicContact CD1-CB 4.42Å; F94-K96 HydrophobicContact CE1-CB 3.69Å; F94-K96 HydrophobicContact CE1-CG 4.16Å; F94-K96 HydrophobicContact CZ-CB 4.48Å; F94-F101 HydrophobicContact CD2-CB 3.69Å; F94-F101 HydrophobicContact CD2-CG 4.45Å; F94-F101 HydrophobicContact CE2-CB 4.37Å
95N96.8Very high96.6Very high76 Ų7655.8 Ų55.841%0.40630%0.295SS..EExtended strand (participates in β ladder)trans-127.898.6176.9-174.4-22.8000110S97 A98 K99 Q100N95-S97 PolarHBondContact O-N 3.14Å; N95-S97 PolarHBondContact OD1-N 3.43Å; N95-S97 PolarHBondContact OD1-OG 3.43Å; N95-A98 HydrophobicContact CB-CB 4.18Å; N95-A98 PolarHBondContact O-N 3.15Å; N95-A98 PolarHBondContact OD1-N 3.4Å; N95-K99 PolarHBondContact O-N 3.27Å; N95-K99 VanDerWaalsContact O-N 3.13Å; N95-Q100 CarbonylContact C-O 3.52Å; N95-Q100 WeakPolarHBondContact CA-O 3.47Å; N95-Q100 PolarHBondContact N-O 3.34Å; N95-Q100 PolarHBondContact O-N 3.01Å
96K94.7Very high96.6Very high142 Ų14255.5 Ų55.562%0.61730%0.297SS*.THydrogen-bonded Turntrans-62.2-41.3-178.9-164171.5-179.6172.20113P80 F94 K99P80-K96 HydrophobicContact CB-CD 4.49Å; F94-K96 HydrophobicContact CD1-CB 4.42Å; F94-K96 HydrophobicContact CE1-CB 3.69Å; F94-K96 HydrophobicContact CE1-CG 4.16Å; F94-K96 HydrophobicContact CZ-CB 4.48Å; K96-K99 PolarHBondContact O-N 3.43Å
97S94.1Very high96.7Very high115 Ų11552.8 Ų52.880%0.80429%0.289SS*.THydrogen-bonded Turntrans-70.7-36-175.561.70000111.6N95 K99N95-S97 PolarHBondContact O-N 3.14Å; N95-S97 PolarHBondContact OD1-N 3.43Å; N95-S97 PolarHBondContact OD1-OG 3.43Å; S97-K99 VanDerWaalsContact C-N 3.28Å
98A96.1Very high96.8Very high43 Ų4347.3 Ų47.336%0.35526%0.264SS..THydrogen-bonded Turntrans-80.3-6.517400000113.7N95 Q100N95-A98 HydrophobicContact CB-CB 4.18Å; N95-A98 PolarHBondContact O-N 3.15Å; N95-A98 PolarHBondContact OD1-N 3.4Å; A98-Q100 HydrophobicContact CB-CB 4.2Å; A98-Q100 HydrophobicContact CB-CG 4.37Å; A98-Q100 WeakPolarHBondContact O-CG 3.44Å; A98-Q100 PolarHBondContact O-N 3.3Å
99K96.3Very high96.9Very high80 Ų8048.5 Ų48.535%0.34825%0.253SS..THydrogen-bonded Turntrans48.147.1-168.1-55.7-174.8179.3-173.20112.5A52 Y53 E54 N95 K96 S97A52-K99 WeakPolarHBondContact CA-O 3.23Å; Y53-K99 VanDerWaalsContact CD1-C 3.47Å; Y53-K99 HydrophobicContact CD1-CB 4.22Å; Y53-K99 WeakPolarHBondContact CD1-O 3.09Å; Y53-K99 HydrophobicContact CD2-CB 4.49Å; Y53-K99 VanDerWaalsContact CE1-CA 3.44Å; Y53-K99 HydrophobicContact CE1-CB 3.95Å; Y53-K99 WeakPolarHBondContact CE1-O 3.15Å; Y53-K99 HydrophobicContact CE2-CB 4.23Å; Y53-K99 HydrophobicContact CE2-CG 4.46Å; Y53-K99 HydrophobicContact CG-CB 4.48Å; Y53-K99 PolarHBondContact N-O 2.97Å; Y53-K99 VanDerWaalsContact O-CB 3.23Å; Y53-K99 WeakPolarHBondContact O-CB 3.18Å; Y53-K99 WeakPolarHBondContact O-CD 3.38Å; E54-K99 PolarHBondContact O-NZ 3.07Å; N95-K99 PolarHBondContact O-N 3.27Å; N95-K99 VanDerWaalsContact O-N 3.13Å; K96-K99 PolarHBondContact O-N 3.43Å; S97-K99 VanDerWaalsContact C-N 3.28Å
100Q97.4Very high96.9Very high95 Ų9550.6 Ų50.644%0.44427%0.274SS..EExtended strand (participates in β ladder)trans-134.5150.2-175.6-77.4175.45.600111.5C51 A52 N95 A98C51-Q100 CarbonylContact O-C 3.57Å; C51-Q100 VanDerWaalsContact O-CA 3.23Å; C51-Q100 WeakPolarHBondContact O-CA 3.31Å; A52-Q100 HydrophobicContact CB-CG 4.09Å; N95-Q100 CarbonylContact C-O 3.52Å; N95-Q100 WeakPolarHBondContact CA-O 3.47Å; N95-Q100 PolarHBondContact N-O 3.34Å; N95-Q100 PolarHBondContact O-N 3.01Å; A98-Q100 HydrophobicContact CB-CB 4.2Å; A98-Q100 HydrophobicContact CB-CG 4.37Å; A98-Q100 WeakPolarHBondContact O-CG 3.44Å; A98-Q100 PolarHBondContact O-N 3.3Å
101F97.6Very high96.9Very high3 Ų351.9 Ų51.91%0.01330%0.295CS..EExtended strand (participates in β ladder)trans-145.9149.6169.265.4-73.3000109C51 Y53 F61 W63 S93 F94 C118 A119C51-F101 HydrophobicContact CB-CD1 3.96Å; C51-F101 HydrophobicContact CB-CD2 4.47Å; C51-F101 HydrophobicContact CB-CE1 3.48Å; C51-F101 VanDerWaalsContact CB-CE1 3.48Å; C51-F101 HydrophobicContact CB-CE2 4.06Å; C51-F101 HydrophobicContact CB-CG 4.42Å; C51-F101 HydrophobicContact CB-CZ 3.55Å; C51-F101 PolarHBondContact N-O 3.33Å; C51-F101 PolarHBondContact O-N 2.94Å; Y53-F101 HydrophobicContact CD1-CD1 4.04Å; Y53-F101 HydrophobicContact CD1-CE1 4.24Å; F61-F101 HydrophobicContact CB-CD2 4.03Å; F61-F101 HydrophobicContact CB-CE2 3.99Å; F61-F101 HydrophobicContact CB-CG 4.37Å; F61-F101 HydrophobicContact CB-CZ 4.3Å; F61-F101 AromaticContact CD1-CD1 3.73Å; F61-F101 HydrophobicContact CD1-CD1 3.73Å; F61-F101 AromaticContact CD1-CE1 3.58Å; F61-F101 HydrophobicContact CD1-CE1 3.58Å; F61-F101 HydrophobicContact CD1-CE2 4.42Å; F61-F101 HydrophobicContact CD1-CG 4.23Å; F61-F101 AromaticContact CD1-CZ 3.95Å; F61-F101 HydrophobicContact CD1-CZ 3.95Å; F61-F101 HydrophobicContact CE1-CD1 4.36Å; F61-F101 HydrophobicContact CE1-CE1 4.28Å; F61-F101 HydrophobicContact CG-CD1 4.48Å; W63-F101 AromaticContact CE2-CE2 3.88Å; W63-F101 HydrophobicContact CZ2-CD2 4.25Å; W63-F101 HydrophobicContact CZ2-CE2 4.18Å; W63-F101 AromaticContact NE1-CD2 3.35Å; W63-F101 VanDerWaalsContact NE1-CD2 3.35Å; W63-F101 AromaticContact NE1-CE2 3.46Å; S93-F101 CarbonylContact O-C 3.55Å; S93-F101 WeakPolarHBondContact O-CA 3.27Å; S93-F101 WeakPolarHBondContact O-CB 3.46Å; F94-F101 HydrophobicContact CD2-CB 3.69Å; F94-F101 HydrophobicContact CD2-CG 4.45Å; F94-F101 HydrophobicContact CE2-CB 4.37Å; F101-C118 HydrophobicContact CE2-CB 3.69Å; F101-C118 HydrophobicContact CZ-CB 3.64Å; F101-A119 WeakPolarHBondContact CZ-O 3.5Å
102S97.8Very high96.9Very high17 Ų1752.1 Ų52.112%0.11930%0.296CS..EExtended strand (participates in β ladder)trans-136.8146.3-173.849.50000110.9I49 N50 I92 S93 H104I49-S102 CarbonylContact O-C 3.6Å; I49-S102 WeakPolarHBondContact O-CA 3.3Å; I49-S102 WeakPolarHBondContact O-CB 3.37Å; N50-S102 WeakPolarHBondContact OD1-CB 3.29Å; I92-S102 CarbonylContact C-O 3.5Å; I92-S102 WeakPolarHBondContact CA-O 3.47Å; I92-S102 WeakPolarHBondContact CG2-O 3Å; S93-S102 PolarHBondContact N-O 3.45Å; S93-S102 PolarHBondContact O-N 2.93Å; S102-H104 PolarHBondContact OG-NE2 3.32Å
103S97.6Very high96.9Very high1 Ų156.7 Ų56.71%0.00733%0.328CS..EExtended strand (participates in β ladder)trans-105132.6169.7-179.20000109.3I48 I49 W63 T91I48-S103 WeakPolarHBondContact CA-O 3.14Å; I49-S103 PolarHBondContact N-O 3.34Å; I49-S103 PolarHBondContact O-N 3.03Å; W63-S103 VanDerWaalsContact CE2-CB 3.47Å; T91-S103 CarbonylContact O-C 3.51Å; T91-S103 WeakPolarHBondContact O-CA 3.17Å
104H97.5Very high96.9Very high40 Ų4056.7 Ų56.719%0.18533%0.329CS..EExtended strand (participates in β ladder)trans-121.1126.7-178.4-58.3-118.7000108.2S47 F90 T91 S102S47-H104 CarbonylContact O-C 3.49Å; S47-H104 VanDerWaalsContact O-CA 3.3Å; S47-H104 WeakPolarHBondContact O-CA 3.43Å; F90-H104 CarbonylContact C-O 3.54Å; F90-H104 WeakPolarHBondContact CA-O 3.23Å; T91-H104 PolarHBondContact N-O 2.91Å; T91-H104 PolarHBondContact O-N 3.48Å; S102-H104 PolarHBondContact OG-NE2 3.32Å
105I97.6Very high96.9Very high4 Ų459.4 Ų59.42%0.02135%0.348CS..EExtended strand (participates in β ladder)trans-110.7108.8172.1-42.2179.1000107.2I46 S47 F90 S108 D112 Y116I46-I105 WeakPolarHBondContact CA-O 3.31Å; S47-I105 PolarHBondContact N-O 2.78Å; S47-I105 PolarHBondContact O-N 3.01Å; F90-I105 HydrophobicContact CD1-CB 4.41Å; F90-I105 HydrophobicContact CD1-CD1 4.09Å; F90-I105 HydrophobicContact CD1-CG1 3.64Å; F90-I105 HydrophobicContact CD1-CG2 4.3Å; F90-I105 HydrophobicContact CE1-CB 4.3Å; F90-I105 HydrophobicContact CE1-CD1 3.39Å; F90-I105 HydrophobicContact CE1-CG1 3.47Å; F90-I105 VanDerWaalsContact CE1-CG1 3.47Å; F90-I105 HydrophobicContact CE1-CG2 3.98Å; F90-I105 HydrophobicContact CZ-CD1 4.18Å; F90-I105 HydrophobicContact CZ-CG1 4.43Å; F90-I105 HydrophobicContact CZ-CG2 4.17Å; I105-S108 PolarHBondContact O-OG 3.34Å; I105-D112 HydrophobicContact CD1-CB 4.47Å; I105-Y116 HydrophobicContact CD1-CE1 4.05Å; I105-Y116 HydrophobicContact CD1-CE2 4.25Å
106M97.1Very high97Very high82 Ų8256.7 Ų56.740%0.40433%0.332SS..SBendtrans-79.2146.6176.2-55.9-56-70.500109.9I46 R89 S108I46-M106 HydrophobicContact CD1-CE 3.79Å; I46-M106 HydrophobicContact CD1-SD 4.31Å; I46-M106 HydrophobicContact CG1-CE 4.04Å; I46-M106 HydrophobicContact CG1-SD 4.19Å; I46-M106 HydrophobicContact CG2-SD 3.89Å; R89-M106 WeakPolarHBondContact CB-O 3.37Å; R89-M106 WeakPolarHBondContact CD-O 3.42Å; R89-M106 PolarHBondContact NH1-O 3.34Å; R89-M106 PolarHBondContact O-N 3.23Å; M106-S108 PolarHBondContact O-N 2.97Å
107D97.6Very high97.1Very high83 Ų8353.7 Ų53.744%0.44432%0.319SS..SBendtrans4959.7179.1179.846.5000111.7G44 R89 Q109G44-D107 WeakPolarHBondContact CA-OD1 3.47Å; R89-D107 PolarHBondContact NH1-O 3.2Å; D107-Q109 WeakPolarHBondContact O-CG 3.28Å; D107-Q109 PolarHBondContact O-N 3.1Å
108S97.7Very high97.2Very high6 Ų649 Ų494%0.04229%0.286CS..  trans-57.7135.9-173-60.80000111.5K43 G44 G45 S47 I105 M106K43-S108 CarbonylContact C-O 3.52Å; K43-S108 VanDerWaalsContact CA-O 3.32Å; K43-S108 WeakPolarHBondContact CA-O 3.37Å; G44-S108 PolarHBondContact N-O 3.39Å; G45-S108 VanDerWaalsContact O-CB 3.26Å; G45-S108 WeakPolarHBondContact O-CB 3.31Å; G45-S108 PolarHBondContact O-N 3.47Å; G45-S108 PolarHBondContact O-OG 2.9Å; S47-S108 PolarHBondContact N-OG 3.19Å; S47-S108 PolarHBondContact OG-OG 2.78Å; I105-S108 PolarHBondContact O-OG 3.34Å; M106-S108 PolarHBondContact O-N 2.97Å
109Q97.8Very high97.3Very high86 Ų8648.8 Ų48.840%0.40228%0.284SS..  trans-119157.1-176.5-58.4-177.86.200110.4D107 G111 D112D107-Q109 WeakPolarHBondContact O-CG 3.28Å; D107-Q109 PolarHBondContact O-N 3.1Å; Q109-G111 PolarHBondContact O-N 3.38Å; Q109-G111 VanDerWaalsContact O-N 3.1Å; Q109-D112 PolarHBondContact N-OD2 3.46Å; Q109-D112 WeakPolarHBondContact O-CB 3.41Å; Q109-D112 PolarHBondContact O-N 3.24Å
110P96.6Very high97.3Very high105 Ų10545.9 Ų45.968%0.68228%0.275SS*.G310 helixtrans-54.6-31.5176.5-2835.9000113.8D112 S113P110-D112 PolarHBondContact O-N 3.03Å; P110-S113 WeakPolarHBondContact O-CB 3.34Å; P110-S113 PolarHBondContact O-N 3.08Å
111G95.9Very high97.2Very high53 Ų5345.4 Ų45.455%0.54628%0.282SS..G310 helixtrans-68.7-10.6175.700000114.9F67 Q109 S113F67-G111 VanDerWaalsContact CE1-O 3.3Å; F67-G111 WeakPolarHBondContact CE1-O 3.4Å; Q109-G111 PolarHBondContact O-N 3.38Å; Q109-G111 VanDerWaalsContact O-N 3.1Å; G111-S113 VanDerWaalsContact C-N 3.28Å
112D96.7Very high97.1Very high18 Ų1847.5 Ų47.510%0.09630%0.295CS..G310 helixtrans-84.4-4.7175.3-59.4-33.8000112.5R89 I105 Q109 P110 A114 Y116R89-D112 IonicContact CZ-OD1 3.71Å; R89-D112 IonicContact CZ-OD2 3.28Å; R89-D112 VanDerWaalsContact CZ-OD2 3.28Å; R89-D112 IonicContact NH1-OD1 3.83Å; R89-D112 IonicContact NH1-OD2 2.73Å; R89-D112 PolarHBondContact NH1-OD2 3.28Å; R89-D112 IonicContact NH2-OD1 2.72Å; R89-D112 PolarHBondContact NH2-OD1 3.16Å; R89-D112 IonicContact NH2-OD2 2.93Å; R89-D112 PolarHBondContact NH2-OD2 3Å; I105-D112 HydrophobicContact CD1-CB 4.47Å; Q109-D112 PolarHBondContact N-OD2 3.46Å; Q109-D112 WeakPolarHBondContact O-CB 3.41Å; Q109-D112 PolarHBondContact O-N 3.24Å; P110-D112 PolarHBondContact O-N 3.03Å; D112-A114 PolarHBondContact O-N 3.31Å; D112-Y116 WeakPolarHBondContact O-CE2 3.43Å; D112-Y116 PolarHBondContact O-OH 3.38Å
113S97.2Very high97.1Very high97 Ų9749.1 Ų49.168%0.67830%0.304SS*.  trans-66.5106.8178.9-167.40000110.5P110 G111P110-S113 WeakPolarHBondContact O-CB 3.34Å; P110-S113 PolarHBondContact O-N 3.08Å; G111-S113 VanDerWaalsContact C-N 3.28Å
114A97.6Very high97.1Very high27 Ų2751.8 Ų51.822%0.22332%0.321CS..SBendtrans-159.1167.4-17500000110Q65 Q66 F67 D112 Y116Q65-A114 HydrophobicContact CG-CB 3.62Å; Q66-A114 WeakPolarHBondContact O-CB 3.02Å; F67-A114 HydrophobicContact CD1-CB 3.91Å; F67-A114 HydrophobicContact CE1-CB 3.97Å; D112-A114 PolarHBondContact O-N 3.31Å; A114-Y116 HydrophobicContact CB-CD2 4.39Å; A114-Y116 HydrophobicContact CB-CE2 3.81Å; A114-Y116 WeakPolarHBondContact O-CD2 3.4Å
115T97.8Very high97.1Very high75 Ų7552.5 Ų52.546%0.4633%0.329SS..EExtended strand (participates in β ladder)trans-86127.7163.3-52.50000108.7Q66 F117Q66-T115 PolarHBondContact N-O 3.47Å; Q66-T115 PolarHBondContact O-N 3.16Å; T115-F117 HydrophobicContact CG2-CD2 4.34Å; T115-F117 HydrophobicContact CG2-CE1 3.84Å; T115-F117 HydrophobicContact CG2-CE2 3.59Å; T115-F117 HydrophobicContact CG2-CZ 3.31Å
116Y97.7Very high97Very high18 Ų1855.5 Ų55.57%0.07135%0.348CS..EExtended strand (participates in β ladder)trans-108.9137.7177.1-65.9-95.9000109.6Q34 I49 Y64 Q65 L75 F90 I105 D112 A114Q34-Y116 PolarHBondContact NE2-O 3.48Å; Q34-Y116 PolarHBondContact OE1-O 3.31Å; I49-Y116 HydrophobicContact CD1-CD2 3.91Å; I49-Y116 HydrophobicContact CD1-CG 3.83Å; Y64-Y116 WeakPolarHBondContact O-CA 3.32Å; Q65-Y116 HydrophobicContact CB-CD1 4.21Å; Q65-Y116 HydrophobicContact CB-CE1 4.02Å; Q65-Y116 HydrophobicContact CG-CD1 4.26Å; Q65-Y116 HydrophobicContact CG-CE1 3.73Å; Q65-Y116 PolarHBondContact NE2-OH 3.16Å; L75-Y116 HydrophobicContact CD2-CD1 4.18Å; L75-Y116 HydrophobicContact CD2-CE1 3.93Å; F90-Y116 AromaticContact CE1-CE1 3.97Å; F90-Y116 HydrophobicContact CE1-CE1 3.97Å; I105-Y116 HydrophobicContact CD1-CE1 4.05Å; I105-Y116 HydrophobicContact CD1-CE2 4.25Å; D112-Y116 WeakPolarHBondContact O-CE2 3.43Å; D112-Y116 PolarHBondContact O-OH 3.38Å; A114-Y116 HydrophobicContact CB-CD2 4.39Å; A114-Y116 HydrophobicContact CB-CE2 3.81Å; A114-Y116 WeakPolarHBondContact O-CD2 3.4Å
117F97.3Very high97Very high80 Ų8053.7 Ų53.735%0.35134%0.344SS..EExtended strand (participates in β ladder)trans-126131177.8-53.2-90.6000109.5W63 Y64 Q66 P72 T115W63-F117 CarbonylContact C-O 3.58Å; W63-F117 WeakPolarHBondContact CA-O 3.42Å; Y64-F117 PolarHBondContact N-O 3.21Å; Y64-F117 PolarHBondContact O-N 3.13Å; Q66-F117 HydrophobicContact CB-CE2 3.81Å; Q66-F117 VanDerWaalsContact OE1-CE2 3.23Å; P72-F117 HydrophobicContact CG-CE2 4.36Å; T115-F117 HydrophobicContact CG2-CD2 4.34Å; T115-F117 HydrophobicContact CG2-CE1 3.84Å; T115-F117 HydrophobicContact CG2-CE2 3.59Å; T115-F117 HydrophobicContact CG2-CZ 3.31Å
118C97.4Very high97Very high17 Ų1751.6 Ų51.612%0.11534%0.337CS..EExtended strand (participates in β ladder)trans-93.8151.8161.869.60000111.1V32 Q34 C51 W63 F101V32-C118 VanDerWaalsContact CG1-SG 3.6Å; Q34-C118 PolarHBondContact OE1-SG 3.46Å; C51-C118 HydrophobicContact CB-CB 3.74Å; C51-C118 WeakPolarHBondContact CB-SG 3.36Å; C51-C118 WeakPolarHBondContact SG-CB 3.42Å; C51-C118 CovalentContact SG-SG 1.99Å; C51-C118 PolarHBondContact SG-SG 3.06Å; W63-C118 HydrophobicContact CD2-CB 4.01Å; W63-C118 HydrophobicContact CE3-CB 3.96Å; W63-C118 HydrophobicContact CH2-CB 3.75Å; W63-C118 HydrophobicContact CZ2-CB 3.79Å; W63-C118 HydrophobicContact CZ3-CB 3.84Å; F101-C118 HydrophobicContact CE2-CB 3.69Å; F101-C118 HydrophobicContact CZ-CB 3.64Å
119A97.2Very high96.9Very high38 Ų3855.2 Ų55.231%0.31436%0.36SS..  trans-138.1166.7167.300000109.8P62 F101P62-A119 WeakPolarHBondContact CD-O 3.25Å; P62-A119 HydrophobicContact CG-CB 4.12Å; P62-A119 PolarHBondContact O-N 3.05Å; F101-A119 WeakPolarHBondContact CZ-O 3.5Å
120A96.6Very high96.9Very high18 Ų1852.6 Ų52.615%0.14936%0.357CS..  trans-143.1138.3173.100000108.5V32 F58 Y60 F61V32-A120 HydrophobicContact CG2-CB 3.69Å; F58-A120 HydrophobicContact CB-CB 4.17Å; F58-A120 HydrophobicContact CD2-CB 3.37Å; F58-A120 HydrophobicContact CE2-CB 3.85Å; F58-A120 HydrophobicContact CG-CB 3.97Å; Y60-A120 WeakPolarHBondContact O-CA 3.45Å; F61-A120 HydrophobicContact CD1-CB 3.66Å; F61-A120 HydrophobicContact CE1-CB 3.61Å
121S94.5Very high96.9Very high85 Ų8547.8 Ų47.859%0.59433%0.327SS*.  trans-146.50179.958.90000111.4F58 D59 Y60F58-S121 CarbonylContact C-O 3.52Å; F58-S121 VanDerWaalsContact CA-O 3.32Å; F58-S121 WeakPolarHBondContact CA-O 3.45Å; F58-S121 VanDerWaalsContact CD1-OXT 3.26Å; F58-S121 WeakPolarHBondContact CD1-OXT 3.23Å; D59-S121 PolarHBondContact N-O 3.43Å; Y60-S121 PolarHBondContact N-O 3.43Å; Y60-S121 PolarHBondContact O-N 3.46Å

Retrieved 121 of 121 residues in 89.2 ms (Link to these results)