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T cell receptor alpha variable 36/delta variable 7

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 A0A075B6V5, Species HUMAN (Homo sapiens, Human), Gene TRAV36DV7, Length 113 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
1M51.8Low70.2Confident247 Ų247120.3 Ų120.3100%1.21764%0.64SS**  0102.40-75.7178.8154.100108.5
2M58.1Low70.9Confident192 Ų192120.3 Ų120.395%0.94663%0.631SS**  trans-96.5108.4-175.6-165.515072.300108.5C4M2-C4 PolarHBondContact O-N 2.84Å
3K58.1Low71.5Confident183 Ų183124.3 Ų124.380%0.79663%0.633SS**  trans-72.2121.6175.9-72.5-178175179.70108.3
4C69.1Low72Confident62 Ų62123.9 Ų123.942%0.41963%0.632SS.*  trans-69126.2-176.1-166.50000110.4M2 Q6 A7M2-C4 PolarHBondContact O-N 2.84Å; C4-Q6 PolarHBondContact O-N 3.29Å; C4-Q6 VanDerWaalsContact O-N 3.12Å; C4-A7 WeakPolarHBondContact O-CB 3.44Å; C4-A7 PolarHBondContact O-N 3.22Å
5P72.9Confident72.3Confident90 Ų90123.6 Ų123.658%0.58463%0.632SS**Hα-helixtrans-59.2-26.1-178.521.3-31.7000113.1A7 L8 L9P5-A7 VanDerWaalsContact C-N 3.31Å; P5-A7 PolarHBondContact O-N 2.6Å; P5-L8 PolarHBondContact O-N 2.9Å; P5-L9 PolarHBondContact O-N 3.04Å; P5-L9 VanDerWaalsContact O-N 3.1Å
6Q72.7Confident72.1Confident149 Ų149121.3 Ų121.370%0.69662%0.62SS**Hα-helixtrans-63.5-34.5174.7-67.4177.3-61.800112.8C4 L9 A10C4-Q6 PolarHBondContact O-N 3.29Å; C4-Q6 VanDerWaalsContact O-N 3.12Å; Q6-L9 PolarHBondContact O-N 2.67Å; Q6-A10 WeakPolarHBondContact O-CB 3.39Å; Q6-A10 PolarHBondContact O-N 2.86Å
7A74.4Confident71.9Confident50 Ų50119.4 Ų119.441%0.41362%0.621SS.*Hα-helixtrans-68.9-38.3177.900000111.3C4 P5 A10 I11C4-A7 WeakPolarHBondContact O-CB 3.44Å; C4-A7 PolarHBondContact O-N 3.22Å; P5-A7 VanDerWaalsContact C-N 3.31Å; P5-A7 PolarHBondContact O-N 2.6Å; A7-A10 PolarHBondContact O-N 2.84Å; A7-I11 WeakPolarHBondContact O-CB 3.42Å; A7-I11 WeakPolarHBondContact O-CD1 3.25Å; A7-I11 WeakPolarHBondContact O-CG1 3.38Å; A7-I11 PolarHBondContact O-N 3.03Å
8L76.3Confident71.7Confident106 Ų106125.3 Ų125.356%0.55563%0.634SS**Hα-helixtrans-66.9-42.4176.5-65.7178.4000111.7P5 I11 F12P5-L8 PolarHBondContact O-N 2.9Å; L8-I11 PolarHBondContact O-N 2.84Å; L8-F12 WeakPolarHBondContact O-CB 3.05Å; L8-F12 PolarHBondContact O-N 3.23Å
9L78.8Confident71.4Confident100 Ų100125.1 Ų125.152%0.52464%0.639SS.*Hα-helixtrans-61.6-46174.5-73.8163.8000111.1P5 Q6 I11 F12 W13P5-L9 PolarHBondContact O-N 3.04Å; P5-L9 VanDerWaalsContact O-N 3.1Å; Q6-L9 PolarHBondContact O-N 2.67Å; L9-I11 PolarHBondContact O-N 3.29Å; L9-F12 WeakPolarHBondContact O-CB 3.37Å; L9-F12 PolarHBondContact O-N 3.05Å; L9-W13 PolarHBondContact O-N 3.37Å
10A81.8Confident71.3Confident50 Ų50123.8 Ų123.841%0.41364%0.642SS.*Hα-helixtrans-60.9-43.4177.500000112.5Q6 A7 F12 W13 L14Q6-A10 WeakPolarHBondContact O-CB 3.39Å; Q6-A10 PolarHBondContact O-N 2.86Å; A7-A10 PolarHBondContact O-N 2.84Å; A10-F12 VanDerWaalsContact C-N 3.33Å; A10-F12 PolarHBondContact O-N 3.22Å; A10-W13 PolarHBondContact O-N 2.89Å; A10-L14 VanDerWaalsContact O-CG 3.31Å; A10-L14 WeakPolarHBondContact O-CG 3.47Å; A10-L14 PolarHBondContact O-N 2.87Å
11I78.1Confident71.2Confident94 Ų94121.7 Ų121.748%0.48264%0.638SS.*Hα-helixtrans-61.3-42.8174.5-69161.8000110.5A7 L8 L9 L14 L15A7-I11 WeakPolarHBondContact O-CB 3.42Å; A7-I11 WeakPolarHBondContact O-CD1 3.25Å; A7-I11 WeakPolarHBondContact O-CG1 3.38Å; A7-I11 PolarHBondContact O-N 3.03Å; L8-I11 PolarHBondContact O-N 2.84Å; L9-I11 PolarHBondContact O-N 3.29Å; I11-L14 PolarHBondContact O-N 2.95Å; I11-L15 HydrophobicContact CG2-CD1 4.01Å; I11-L15 HydrophobicContact CG2-CG 4.39Å; I11-L15 VanDerWaalsContact O-CG 3.31Å; I11-L15 WeakPolarHBondContact O-CG 3.33Å; I11-L15 PolarHBondContact O-N 3.06Å
12F78.1Confident72.6Confident120 Ų120118 Ų11853%0.52662%0.618SS.*Hα-helixtrans-63.6-42.5178.3-176.1-107.1000112.4L8 L9 A10 L15 L16L8-F12 WeakPolarHBondContact O-CB 3.05Å; L8-F12 PolarHBondContact O-N 3.23Å; L9-F12 WeakPolarHBondContact O-CB 3.37Å; L9-F12 PolarHBondContact O-N 3.05Å; A10-F12 VanDerWaalsContact C-N 3.33Å; A10-F12 PolarHBondContact O-N 3.22Å; F12-L15 PolarHBondContact O-N 2.71Å; F12-L16 HydrophobicContact CD1-CD1 3.75Å; F12-L16 HydrophobicContact CD1-CG 4.49Å; F12-L16 HydrophobicContact CE1-CD1 3.32Å; F12-L16 HydrophobicContact CE1-CG 4.17Å; F12-L16 HydrophobicContact CE2-CD1 4.49Å; F12-L16 HydrophobicContact CZ-CD1 3.74Å; F12-L16 HydrophobicContact CZ-CD2 4.43Å; F12-L16 HydrophobicContact CZ-CG 4.18Å; F12-L16 WeakPolarHBondContact O-CG 3.48Å; F12-L16 PolarHBondContact O-N 3.12Å
13W79.6Confident74.1Confident173 Ų173113.9 Ų113.966%0.65560%0.599SS**Hα-helixtrans-62.8-40.8173.6-73.5113.1000112.4L9 A10 L16 S17L9-W13 PolarHBondContact O-N 3.37Å; A10-W13 PolarHBondContact O-N 2.89Å; W13-L16 PolarHBondContact O-N 2.78Å; W13-S17 PolarHBondContact O-N 3Å; W13-S17 PolarHBondContact O-OG 2.8Å
14L78.2Confident75.9Confident118 Ų118110.1 Ų110.162%0.61858%0.583SS**Hα-helixtrans-62.6-42.6175.1-73.3165.6000111.6A10 I11 S17 W18A10-L14 VanDerWaalsContact O-CG 3.31Å; A10-L14 WeakPolarHBondContact O-CG 3.47Å; A10-L14 PolarHBondContact O-N 2.87Å; I11-L14 PolarHBondContact O-N 2.95Å; L14-S17 PolarHBondContact O-N 2.93Å; L14-S17 PolarHBondContact O-OG 2.83Å; L14-W18 PolarHBondContact O-N 2.85Å
15L76.2Confident77.2Confident120 Ų120110 Ų11063%0.62858%0.58SS**Hα-helixtrans-65.4-40176.6-70.2172000112.4I11 F12 W18I11-L15 HydrophobicContact CG2-CD1 4.01Å; I11-L15 HydrophobicContact CG2-CG 4.39Å; I11-L15 VanDerWaalsContact O-CG 3.31Å; I11-L15 WeakPolarHBondContact O-CG 3.33Å; I11-L15 PolarHBondContact O-N 3.06Å; F12-L15 PolarHBondContact O-N 2.71Å; L15-W18 PolarHBondContact O-N 2.69Å
16L69.8Low78.4Confident86 Ų86108.8 Ų108.845%0.4557%0.571SS.*Hα-helixtrans-66.9-36175.9-75.9172.3000112.5F12 W13 W18 V19F12-L16 HydrophobicContact CD1-CD1 3.75Å; F12-L16 HydrophobicContact CD1-CG 4.49Å; F12-L16 HydrophobicContact CE1-CD1 3.32Å; F12-L16 HydrophobicContact CE1-CG 4.17Å; F12-L16 HydrophobicContact CE2-CD1 4.49Å; F12-L16 HydrophobicContact CZ-CD1 3.74Å; F12-L16 HydrophobicContact CZ-CD2 4.43Å; F12-L16 HydrophobicContact CZ-CG 4.18Å; F12-L16 WeakPolarHBondContact O-CG 3.48Å; F12-L16 PolarHBondContact O-N 3.12Å; W13-L16 PolarHBondContact O-N 2.78Å; L16-W18 PolarHBondContact O-N 2.99Å; L16-V19 PolarHBondContact O-N 3.1Å
17S68.9Low79.6Confident90 Ų90104.4 Ų104.463%0.62955%0.551SS**Hα-helixtrans-69-16.917667.10000113.7W13 L14 V19W13-S17 PolarHBondContact O-N 3Å; W13-S17 PolarHBondContact O-OG 2.8Å; L14-S17 PolarHBondContact O-N 2.93Å; L14-S17 PolarHBondContact O-OG 2.83Å; S17-V19 VanDerWaalsContact C-N 3.35Å
18W67.1Low80.7Confident225 Ų225104.6 Ų104.685%0.85255%0.549SS*.THydrogen-bonded Turntrans-86.5-3.6176.1-162.8-85.6000113.1L14 L15 L16 S20L14-W18 PolarHBondContact O-N 2.85Å; L15-W18 PolarHBondContact O-N 2.69Å; L16-W18 PolarHBondContact O-N 2.99Å; W18-S20 PolarHBondContact O-N 2.9Å
19V66.9Low81.7Confident121 Ų121102.2 Ų102.273%0.73354%0.539SS*.  trans-64107.1174.4113.80000108.1L16 S17L16-V19 PolarHBondContact O-N 3.1Å; S17-V19 VanDerWaalsContact C-N 3.35Å
20S68.1Low82.6Confident99 Ų99105.7 Ų105.769%0.69256%0.558SS**PPolyproline II helixtrans-70.4143.617656.70000109W18 E22W18-S20 PolarHBondContact O-N 2.9Å; S20-E22 PolarHBondContact O-N 2.88Å
21S70.2Confident83.3Confident80 Ų80108.3 Ų108.356%0.55957%0.573SS**PPolyproline II helixtrans-55.3132.3167.6-168.80000109
22E81.5Confident84.1Confident171 Ų171108.3 Ų108.380%0.79957%0.574SS**PPolyproline II helixtrans-68.2133172.3-170.2174-174.600108.6S20 K24S20-E22 PolarHBondContact O-N 2.88Å; E22-K24 PolarHBondContact O-N 3.49Å
23D89.7Confident85Confident104 Ų104109.2 Ų109.256%0.55659%0.588SS**PPolyproline II helixtrans-63.1130.5175.6-74.7-21.9000109.3E47 V48 T49D23-E47 CarbonylContact C-O 3.58Å; D23-E47 WeakPolarHBondContact CA-O 3.28Å; D23-V48 HydrophobicContact CB-CB 4.45Å; D23-V48 HydrophobicContact CB-CG1 3.92Å; D23-V48 VanDerWaalsContact OD1-CA 3.25Å; D23-V48 WeakPolarHBondContact OD1-CA 3.11Å; D23-T49 PolarHBondContact OD1-N 2.99Å
24K94.5Very high85.8Confident104 Ų104103.7 Ų103.745%0.45257%0.574SS.*EExtended strand (participates in β ladder)trans-130.1138.2-173.3-170.9-177.1177.6-169.10111.5E22 V26 Y46 E47E22-K24 PolarHBondContact O-N 3.49Å; K24-V26 HydrophobicContact CD-CG2 4.22Å; K24-V26 HydrophobicContact CG-CG2 4.09Å; K24-Y46 CarbonylContact O-C 3.52Å; K24-Y46 WeakPolarHBondContact O-CA 3.47Å; K24-E47 HydrophobicContact CB-CB 4.26Å; K24-E47 PolarHBondContact N-O 2.85Å; K24-E47 PolarHBondContact O-N 2.93Å
25V96.9Very high86.7Confident61 Ų61105 Ų10537%0.3758%0.576SS.*EExtended strand (participates in β ladder)trans-127.5130.4170.4178.60000108.6C44 S45 C110 V112V25-C44 VanDerWaalsContact CG1-SG 3.58Å; V25-S45 WeakPolarHBondContact CA-O 3.45Å; V25-C110 HydrophobicContact CG1-CB 4.47Å; V25-V112 HydrophobicContact CG2-CB 4.18Å; V25-V112 HydrophobicContact CG2-CG2 3.84Å
26V97.6Very high87.7Confident63 Ų63105.4 Ų105.438%0.38258%0.575SS.*EExtended strand (participates in β ladder)trans-126126.2179.5-178.50000109K24 C44 S45K24-V26 HydrophobicContact CD-CG2 4.22Å; K24-V26 HydrophobicContact CG-CG2 4.09Å; V26-C44 CarbonylContact O-C 3.55Å; V26-C44 WeakPolarHBondContact O-CA 3.4Å; V26-S45 PolarHBondContact N-O 2.75Å; V26-S45 PolarHBondContact O-N 2.67Å; V26-S45 PolarHBondContact O-OG 3.46Å
27Q98.2Very high89.1Confident58 Ų58103.8 Ų103.827%0.27158%0.579SS.*EExtended strand (participates in β ladder)trans-109.4144.6178.2-60.3-167.3109.400111.5N43 Y108 C110Q27-N43 CarbonylContact C-O 3.56Å; Q27-N43 VanDerWaalsContact CA-O 3.28Å; Q27-N43 WeakPolarHBondContact CA-O 3.28Å; Q27-Y108 PolarHBondContact NE2-O 3.46Å; Q27-Y108 PolarHBondContact OE1-O 2.93Å; Q27-C110 HydrophobicContact CG-CB 4.13Å
28S98Very high90.4Very high53 Ų53102.5 Ų102.537%0.37157%0.565SS.*EExtended strand (participates in β ladder)trans-146.2147.9173.663.40000112.6N43S28-N43 PolarHBondContact N-O 3.14Å; S28-N43 PolarHBondContact O-N 2.83Å
29P97.8Very high91.9Very high56 Ų5696.3 Ų96.336%0.36455%0.552SS.*  cis-68.3160-12.732.2-36.1000111.8S31 L32 L42P29-S31 VanDerWaalsContact C-N 3.3Å; P29-L32 HydrophobicContact CG-CB 3.95Å; P29-L32 HydrophobicContact CG-CD2 4.49Å; P29-L42 HydrophobicContact CG-CD2 4.44Å
30L96.5Very high93.4Very high174 Ų17491.1 Ų91.191%0.91152%0.521SS*.SBendtrans-69.3-30176.7-69.6174.1000112.7
31S96.7Very high94.8Very high104 Ų10489.4 Ų89.473%0.72751%0.506SS*.  trans-154.8147.6175.7-174.20000108.4P29P29-S31 VanDerWaalsContact C-N 3.3Å
32L96.3Very high96.2Very high95 Ų9586.7 Ų86.750%0.49749%0.485SS..  trans-148.2141.9178.6-177.369.9000108.6P29 V34 V40P29-L32 HydrophobicContact CG-CB 3.95Å; P29-L32 HydrophobicContact CG-CD2 4.49Å; L32-V34 HydrophobicContact CD1-CG1 4.36Å; L32-V34 HydrophobicContact CD2-CG1 3.44Å; L32-V34 VanDerWaalsContact CD2-CG1 3.44Å; L32-V34 HydrophobicContact CG-CG1 3.62Å; L32-V40 HydrophobicContact CD2-CB 4.48Å; L32-V40 HydrophobicContact CD2-CG1 3.78Å; L32-V40 HydrophobicContact CD2-CG2 3.94Å
33V96.9Very high97Very high138 Ų13881.3 Ų81.384%0.83646%0.462SS*.  trans-114.1130.1168.4-179.80000107
34V95.5Very high97.4Very high58 Ų5876.3 Ų76.335%0.35244%0.435SS..  trans-134.5161.8-178.3-640000111L32 D38 V40 T100L32-V34 HydrophobicContact CD1-CG1 4.36Å; L32-V34 HydrophobicContact CD2-CG1 3.44Å; L32-V34 VanDerWaalsContact CD2-CG1 3.44Å; L32-V34 HydrophobicContact CG-CG1 3.62Å; V34-D38 HydrophobicContact CB-CB 4.23Å; V34-V40 HydrophobicContact CB-CG2 4.11Å; V34-V40 HydrophobicContact CG1-CG2 3.46Å; V34-V40 VanDerWaalsContact CG1-CG2 3.46Å; V34-V40 HydrophobicContact CG2-CG2 3.9Å; V34-T100 HydrophobicContact CG2-CG2 4.17Å
35H97.4Very high97.5Very high145 Ų14573.9 Ų73.967%0.67143%0.431SS*.  trans-89160.1173.4-54.887.3000110D38 T100H35-D38 IonicContact CG-OD2 3.95Å; H35-D38 PolarHBondContact N-OD2 2.76Å; H35-D38 IonicContact ND1-OD2 3.55Å; H35-D38 WeakPolarHBondContact O-CB 3.39Å; H35-D38 PolarHBondContact O-N 3.25Å; H35-T100 PolarHBondContact O-OG1 2.87Å
36E97.6Very high97.5Very high129 Ų12971.3 Ų71.360%0.60342%0.415SS*.THydrogen-bonded Turntrans-64.3139.6169.9-64.1-165.9146.700110.3D38 T100 T102E36-D38 VanDerWaalsContact C-N 3.32Å; E36-T100 CarbonylContact C-O 3.43Å; E36-T100 VanDerWaalsContact CA-O 3.25Å; E36-T100 WeakPolarHBondContact CA-O 3.47Å; E36-T102 WeakPolarHBondContact OE1-CB 3.38Å; E36-T102 PolarHBondContact OE1-N 2.75Å; E36-T102 PolarHBondContact OE1-OG1 2.67Å
37G97.9Very high97.4Very high51 Ų5173 Ų7353%0.52642%0.419SS..THydrogen-bonded Turntrans90-13.6-176.200000114.7T100G37-T100 PolarHBondContact N-O 2.83Å; G37-T100 PolarHBondContact N-OG1 2.98Å
38D98Very high97.1Very high64 Ų6471.9 Ų71.934%0.34242%0.416SS..  trans-63.6164.1175.2-72.1-14.6000111.8V34 H35 E36 A99 T100V34-D38 HydrophobicContact CB-CB 4.23Å; H35-D38 IonicContact CG-OD2 3.95Å; H35-D38 PolarHBondContact N-OD2 2.76Å; H35-D38 IonicContact ND1-OD2 3.55Å; H35-D38 WeakPolarHBondContact O-CB 3.39Å; H35-D38 PolarHBondContact O-N 3.25Å; E36-D38 VanDerWaalsContact C-N 3.32Å; D38-A99 PolarHBondContact O-N 3.42Å; D38-A99 VanDerWaalsContact O-N 3.1Å; D38-T100 PolarHBondContact N-OG1 2.83Å; D38-T100 WeakPolarHBondContact O-CG2 3.49Å; D38-T100 PolarHBondContact O-N 3.3Å; D38-T100 PolarHBondContact O-OG1 3.49Å
39T97.9Very high96.7Very high94 Ų9474 Ų7458%0.57743%0.427SS*.  trans-110.6126.9167.4-63.20000109I97 T98T39-I97 WeakPolarHBondContact CA-O 3.47Å; T39-T98 HydrophobicContact CG2-CG2 4.09Å
40V97.5Very high96.3Very high13 Ų1377.3 Ų77.38%0.07944%0.441CS..EExtended strand (participates in β ladder)trans-112.4139.7-179.4172.80000109.9L32 V34 L42 N96 I97 T100L32-V40 HydrophobicContact CD2-CB 4.48Å; L32-V40 HydrophobicContact CD2-CG1 3.78Å; L32-V40 HydrophobicContact CD2-CG2 3.94Å; V34-V40 HydrophobicContact CB-CG2 4.11Å; V34-V40 HydrophobicContact CG1-CG2 3.46Å; V34-V40 VanDerWaalsContact CG1-CG2 3.46Å; V34-V40 HydrophobicContact CG2-CG2 3.9Å; V40-L42 HydrophobicContact CG1-CD2 3.86Å; V40-L42 HydrophobicContact CG1-CG 4.16Å; V40-N96 CarbonylContact O-C 3.52Å; V40-N96 VanDerWaalsContact O-CA 3.3Å; V40-N96 WeakPolarHBondContact O-CA 3.39Å; V40-I97 HydrophobicContact CB-CB 4.44Å; V40-I97 PolarHBondContact N-O 2.93Å; V40-I97 PolarHBondContact O-N 3.3Å; V40-T100 HydrophobicContact CB-CG2 4.42Å; V40-T100 HydrophobicContact CG2-CG2 3.83Å
41T98.3Very high96.2Very high62 Ų6271.1 Ų71.138%0.3841%0.407SS..EExtended strand (participates in β ladder)trans-123.9119.3174.4-63.40000108.1I94 N96T41-I94 HydrophobicContact CG2-CG2 3.52Å; T41-N96 WeakPolarHBondContact CB-OD1 3.3Å; T41-N96 WeakPolarHBondContact CG2-OD1 3.37Å; T41-N96 PolarHBondContact OG1-OD1 2.97Å
42L98.5Very high96.1Very high24 Ų2475.1 Ų75.113%0.12641%0.406CS..EExtended strand (participates in β ladder)trans-105.2136.4171.5-53.7-179.6000108.5P29 V40 W56 I94 L95 Y108P29-L42 HydrophobicContact CG-CD2 4.44Å; V40-L42 HydrophobicContact CG1-CD2 3.86Å; V40-L42 HydrophobicContact CG1-CG 4.16Å; L42-W56 HydrophobicContact CB-CH2 4.05Å; L42-W56 HydrophobicContact CB-CZ3 4.37Å; L42-I94 CarbonylContact O-C 3.6Å; L42-I94 WeakPolarHBondContact O-CA 3.22Å; L42-L95 HydrophobicContact CB-CB 4.36Å; L42-L95 HydrophobicContact CD1-CD2 4.32Å; L42-L95 PolarHBondContact N-O 2.82Å; L42-L95 PolarHBondContact O-N 3.31Å; L42-Y108 VanDerWaalsContact CD1-CB 3.41Å; L42-Y108 HydrophobicContact CD1-CD1 4.21Å; L42-Y108 HydrophobicContact CD1-CD2 3.88Å; L42-Y108 HydrophobicContact CD1-CG 3.57Å
43N98.4Very high96.2Very high57 Ų5770.8 Ų70.831%0.30538%0.384SS..EExtended strand (participates in β ladder)trans-111.6145-179.5-52.8-60000110.1Q27 S28 I94Q27-N43 CarbonylContact C-O 3.56Å; Q27-N43 VanDerWaalsContact CA-O 3.28Å; Q27-N43 WeakPolarHBondContact CA-O 3.28Å; S28-N43 PolarHBondContact N-O 3.14Å; S28-N43 PolarHBondContact O-N 2.83Å; N43-I94 WeakPolarHBondContact OD1-CG1 3.37Å
44C98.6Very high96.3Very high0 Ų064.2 Ų64.20%034%0.344CS..EExtended strand (participates in β ladder)trans-133111.3172.1175.80000109V25 V26 W56 F92 S93 C110V25-C44 VanDerWaalsContact CG1-SG 3.58Å; V26-C44 CarbonylContact O-C 3.55Å; V26-C44 WeakPolarHBondContact O-CA 3.4Å; C44-W56 HydrophobicContact CB-CH2 3.75Å; C44-W56 HydrophobicContact CB-CZ2 3.53Å; C44-F92 CarbonylContact O-C 3.54Å; C44-F92 WeakPolarHBondContact O-CA 3.43Å; C44-F92 WeakPolarHBondContact O-CB 3.43Å; C44-S93 PolarHBondContact N-O 2.91Å; C44-S93 PolarHBondContact O-N 2.66Å; C44-C110 HydrophobicContact CB-CB 3.47Å; C44-C110 VanDerWaalsContact CB-CB 3.47Å; C44-C110 WeakPolarHBondContact CB-SG 3.38Å; C44-C110 WeakPolarHBondContact SG-CB 3.19Å; C44-C110 CovalentContact SG-SG 2.02Å; C44-C110 PolarHBondContact SG-SG 2.92Å
45S97.9Very high96.4Very high53 Ų5361.7 Ų61.737%0.37133%0.328SS..EExtended strand (participates in β ladder)trans-101.4149.4170.958.20000110.2V25 V26 L91V25-S45 WeakPolarHBondContact CA-O 3.45Å; V26-S45 PolarHBondContact N-O 2.75Å; V26-S45 PolarHBondContact O-N 2.67Å; V26-S45 PolarHBondContact O-OG 3.46Å; S45-L91 CarbonylContact C-O 3.48Å; S45-L91 WeakPolarHBondContact CA-O 3.35Å
46Y96.8Very high96.5Very high6 Ų654.8 Ų54.82%0.02430%0.297CS..EExtended strand (participates in β ladder)trans-140.6152.4-176.663.8-92.7000112.8K24 V48 F51 L54 L86 L91 V112K24-Y46 CarbonylContact O-C 3.52Å; K24-Y46 WeakPolarHBondContact O-CA 3.47Å; Y46-V48 HydrophobicContact CD2-CG2 3.94Å; Y46-V48 HydrophobicContact CE2-CG2 4.31Å; Y46-F51 HydrophobicContact CD1-CE2 4.44Å; Y46-F51 AromaticContact CD2-CD2 3.93Å; Y46-F51 HydrophobicContact CD2-CD2 3.93Å; Y46-F51 HydrophobicContact CD2-CE2 4.37Å; Y46-F51 HydrophobicContact CE1-CD2 4.26Å; Y46-F51 AromaticContact CE1-CE2 3.83Å; Y46-F51 HydrophobicContact CE1-CE2 3.83Å; Y46-F51 HydrophobicContact CE2-CB 4.46Å; Y46-F51 AromaticContact CE2-CD2 3.29Å; Y46-F51 HydrophobicContact CE2-CD2 3.29Å; Y46-F51 AromaticContact CE2-CE2 3.75Å; Y46-F51 HydrophobicContact CE2-CE2 3.75Å; Y46-F51 HydrophobicContact CE2-CG 4.07Å; Y46-F51 AromaticContact CZ-CD2 3.48Å; Y46-F51 VanDerWaalsContact CZ-CD2 3.48Å; Y46-F51 AromaticContact CZ-CE2 3.44Å; Y46-F51 VanDerWaalsContact CZ-CE2 3.44Å; Y46-L54 HydrophobicContact CD1-CD1 3.81Å; Y46-L54 HydrophobicContact CE1-CD1 3.99Å; Y46-L86 HydrophobicContact CE1-CD1 3.87Å; Y46-L91 WeakPolarHBondContact CD1-O 3.32Å; Y46-L91 HydrophobicContact CD2-CB 4.44Å; Y46-L91 HydrophobicContact CD2-CD2 4.42Å; Y46-L91 VanDerWaalsContact CE1-C 3.43Å; Y46-L91 HydrophobicContact CE2-CB 4.2Å; Y46-L91 HydrophobicContact CE2-CD2 3.68Å; Y46-L91 PolarHBondContact N-O 2.84Å; Y46-L91 VanDerWaalsContact O-CB 3.31Å; Y46-L91 WeakPolarHBondContact O-CB 3.47Å; Y46-V112 HydrophobicContact CD1-CG2 4.22Å; Y46-V112 HydrophobicContact CD2-CG1 4.43Å; Y46-V112 HydrophobicContact CG-CG2 3.97Å
47E94.8Very high96.5Very high100 Ų10051.8 Ų51.847%0.46728%0.28SS..EExtended strand (participates in β ladder)trans-131.198.1170.8-65.1170.2-138.200106D23 K24D23-E47 CarbonylContact C-O 3.58Å; D23-E47 WeakPolarHBondContact CA-O 3.28Å; K24-E47 HydrophobicContact CB-CB 4.26Å; K24-E47 PolarHBondContact N-O 2.85Å; K24-E47 PolarHBondContact O-N 2.93Å
48V92.6Very high96.5Very high33 Ų3350.6 Ų50.620%0.226%0.26CS..  trans-134.3146.8179.8-54.10000110.9D23 Y46 F51 V112D23-V48 HydrophobicContact CB-CB 4.45Å; D23-V48 HydrophobicContact CB-CG1 3.92Å; D23-V48 VanDerWaalsContact OD1-CA 3.25Å; D23-V48 WeakPolarHBondContact OD1-CA 3.11Å; Y46-V48 HydrophobicContact CD2-CG2 3.94Å; Y46-V48 HydrophobicContact CE2-CG2 4.31Å; V48-F51 HydrophobicContact CG2-CB 3.74Å; V48-F51 HydrophobicContact CG2-CD2 4.05Å; V48-F51 HydrophobicContact CG2-CG 4.42Å; V48-V112 HydrophobicContact CB-CG1 4.39Å; V48-V112 HydrophobicContact CG1-CB 4.31Å; V48-V112 HydrophobicContact CG1-CG1 3.87Å; V48-V112 HydrophobicContact CG2-CG1 3.67Å
49T87.9Confident96.4Very high98 Ų9849.8 Ų49.860%0.60126%0.255SS*.SBendtrans-76.3-38.7-175.2-57.10000112.9D23D23-T49 PolarHBondContact OD1-N 2.99Å
50N89.7Confident96.2Very high126 Ų12651.3 Ų51.367%0.67426%0.255SS*.SBendtrans-123.553.1-170.5-70.6-51.7000112.6R52N50-R52 PolarHBondContact O-N 3.18Å
51F94.6Very high95.8Very high44 Ų4459 Ų5919%0.19329%0.288CS..  trans-53123.7-178.3-176.6-82.8000113Y46 V48 S53 L54 L86 K88 V112 E113Y46-F51 HydrophobicContact CD1-CE2 4.44Å; Y46-F51 AromaticContact CD2-CD2 3.93Å; Y46-F51 HydrophobicContact CD2-CD2 3.93Å; Y46-F51 HydrophobicContact CD2-CE2 4.37Å; Y46-F51 HydrophobicContact CE1-CD2 4.26Å; Y46-F51 AromaticContact CE1-CE2 3.83Å; Y46-F51 HydrophobicContact CE1-CE2 3.83Å; Y46-F51 HydrophobicContact CE2-CB 4.46Å; Y46-F51 AromaticContact CE2-CD2 3.29Å; Y46-F51 HydrophobicContact CE2-CD2 3.29Å; Y46-F51 AromaticContact CE2-CE2 3.75Å; Y46-F51 HydrophobicContact CE2-CE2 3.75Å; Y46-F51 HydrophobicContact CE2-CG 4.07Å; Y46-F51 AromaticContact CZ-CD2 3.48Å; Y46-F51 VanDerWaalsContact CZ-CD2 3.48Å; Y46-F51 AromaticContact CZ-CE2 3.44Å; Y46-F51 VanDerWaalsContact CZ-CE2 3.44Å; V48-F51 HydrophobicContact CG2-CB 3.74Å; V48-F51 HydrophobicContact CG2-CD2 4.05Å; V48-F51 HydrophobicContact CG2-CG 4.42Å; F51-S53 VanDerWaalsContact CZ-C 3.44Å; F51-L54 HydrophobicContact CE2-CB 4Å; F51-L54 HydrophobicContact CZ-CB 3.93Å; F51-L86 HydrophobicContact CE1-CD2 3.9Å; F51-L86 HydrophobicContact CE2-CD1 4.4Å; F51-L86 HydrophobicContact CZ-CD1 3.98Å; F51-L86 HydrophobicContact CZ-CD2 3.62Å; F51-L86 HydrophobicContact CZ-CG 4.47Å; F51-K88 HydrophobicContact CD1-CD 4.34Å; F51-K88 HydrophobicContact CE1-CD 4.23Å; F51-K88 VanDerWaalsContact CE1-CE 3.46Å; F51-K88 HydrophobicContact CE1-CG 4.35Å; F51-V112 HydrophobicContact CD2-CG1 3.49Å; F51-V112 VanDerWaalsContact CD2-CG1 3.49Å; F51-V112 HydrophobicContact CE2-CG1 3.73Å; F51-E113 CarbonylContact C-O 3.56Å
52R96.2Very high95.4Very high187 Ų18765.7 Ų65.771%0.70631%0.312SS*.  trans-110.5-51.9172.4-61.7179.5175.7175.61.4111N50 E113N50-R52 PolarHBondContact O-N 3.18Å; R52-E113 WeakPolarHBondContact CA-O 3.33Å; R52-E113 HydrophobicContact CB-CB 4.39Å; R52-E113 WeakPolarHBondContact CB-O 3.48Å; R52-E113 PolarHBondContact N-O 2.92Å
53S97.3Very high95.1Very high4 Ų468 Ų683%0.02833%0.334CS..  trans-154.3156.9-176.885.70000112.9F51 L55 L70 V112 E113F51-S53 VanDerWaalsContact CZ-C 3.44Å; S53-L55 WeakPolarHBondContact OG-CD1 3.15Å; S53-L70 WeakPolarHBondContact CA-O 3.24Å; S53-V112 WeakPolarHBondContact O-CA 3.2Å; S53-E113 PolarHBondContact N-O 2.82Å; S53-E113 PolarHBondContact O-N 2.02Å; S53-E113 PolarHBondContact OG-OE2 2.74Å
54L98.3Very high95Very high0 Ų068.2 Ų68.20%034%0.338CS..EExtended strand (participates in β ladder)trans-114.9132.9168.8-173.4148000109.2Y46 F51 W56 M69 L70 L86 S93 A111 V112Y46-L54 HydrophobicContact CD1-CD1 3.81Å; Y46-L54 HydrophobicContact CE1-CD1 3.99Å; F51-L54 HydrophobicContact CE2-CB 4Å; F51-L54 HydrophobicContact CZ-CB 3.93Å; L54-W56 HydrophobicContact CD2-CG 4.44Å; L54-M69 CarbonylContact O-C 3.54Å; L54-M69 WeakPolarHBondContact O-CA 3.46Å; L54-L70 HydrophobicContact CD2-CD1 3.76Å; L54-L70 PolarHBondContact N-O 3.06Å; L54-L70 PolarHBondContact O-N 3.23Å; L54-L86 HydrophobicContact CB-CD1 4.19Å; L54-L86 HydrophobicContact CD1-CD1 4.13Å; L54-S93 VanDerWaalsContact CD1-CB 3.42Å; L54-S93 VanDerWaalsContact CD2-CB 3.5Å; L54-S93 WeakPolarHBondContact CD2-OG 3.49Å; L54-A111 CarbonylContact C-O 3.57Å; L54-A111 WeakPolarHBondContact CA-O 3.37Å; L54-V112 HydrophobicContact CD1-CG2 4.07Å; L54-V112 HydrophobicContact CG-CG2 4.25Å
55L98.4Very high95Very high5 Ų572.5 Ų72.53%0.02637%0.365CS..EExtended strand (participates in β ladder)trans-118.9136.7-177.5-55.596000110.7S53 Y57 F66 F68 M69 C110 A111 E113S53-L55 WeakPolarHBondContact OG-CD1 3.15Å; L55-Y57 HydrophobicContact CB-CD2 4.32Å; L55-Y57 HydrophobicContact CB-CE2 3.58Å; L55-Y57 HydrophobicContact CD2-CE2 4.38Å; L55-Y57 WeakPolarHBondContact CD2-OH 3.19Å; L55-F66 HydrophobicContact CD2-CD2 4.39Å; L55-F66 HydrophobicContact CD2-CE2 4.1Å; L55-F68 CarbonylContact C-O 3.59Å; L55-F68 VanDerWaalsContact CA-O 3.28Å; L55-F68 WeakPolarHBondContact CA-O 3.42Å; L55-M69 HydrophobicContact CD2-CE 3.97Å; L55-C110 CarbonylContact O-C 3.56Å; L55-C110 WeakPolarHBondContact O-CA 3.43Å; L55-A111 PolarHBondContact N-O 2.67Å; L55-A111 PolarHBondContact O-N 3.42Å; L55-E113 HydrophobicContact CD1-CG 3.72Å
56W98.6Very high94.9Very high1 Ų175.1 Ų75.10%0.00437%0.369CS..EExtended strand (participates in β ladder)trans-108138.5169.9-78.6102000110.5L42 C44 L54 L67 F68 S84 S93 L95 L109 C110L42-W56 HydrophobicContact CB-CH2 4.05Å; L42-W56 HydrophobicContact CB-CZ3 4.37Å; C44-W56 HydrophobicContact CB-CH2 3.75Å; C44-W56 HydrophobicContact CB-CZ2 3.53Å; L54-W56 HydrophobicContact CD2-CG 4.44Å; W56-L67 HydrophobicContact CB-CB 4.2Å; W56-L67 HydrophobicContact CB-CD1 4.4Å; W56-L67 WeakPolarHBondContact O-CB 2.99Å; W56-L67 PolarHBondContact O-N 3.34Å; W56-F68 PolarHBondContact N-O 2.86Å; W56-F68 PolarHBondContact O-N 3.43Å; W56-S84 PolarHBondContact NE1-OG 2.84Å; W56-S93 PolarHBondContact NE1-OG 2.89Å; W56-L95 HydrophobicContact CB-CD2 4.48Å; W56-L95 HydrophobicContact CD2-CB 3.71Å; W56-L95 HydrophobicContact CD2-CD2 3.95Å; W56-L95 HydrophobicContact CD2-CG 4.32Å; W56-L95 HydrophobicContact CE3-CB 4Å; W56-L95 HydrophobicContact CE3-CD2 3.69Å; W56-L95 HydrophobicContact CE3-CG 4.45Å; W56-L95 HydrophobicContact CG-CB 4.24Å; W56-L95 HydrophobicContact CG-CD1 4.41Å; W56-L95 HydrophobicContact CG-CD2 4.31Å; W56-L95 HydrophobicContact CH2-CB 4.03Å; W56-L95 HydrophobicContact CZ2-CB 3.76Å; W56-L95 HydrophobicContact CZ3-CB 4.16Å; W56-L95 HydrophobicContact CZ3-CD2 4.2Å; W56-L109 CarbonylContact C-O 3.5Å; W56-L109 WeakPolarHBondContact CA-O 3.31Å; W56-C110 HydrophobicContact CD2-CB 4.35Å; W56-C110 HydrophobicContact CE3-CB 4.07Å; W56-C110 HydrophobicContact CH2-CB 4.05Å; W56-C110 HydrophobicContact CZ2-CB 4.31Å; W56-C110 HydrophobicContact CZ3-CB 3.92Å
57Y98.3Very high95Very high66 Ų6676.7 Ų76.726%0.25938%0.378SS..EExtended strand (participates in β ladder)trans-129.8153.1176.5-63.1-97000111.3L55 P64 T65 F66 Y108 L109 A111L55-Y57 HydrophobicContact CB-CD2 4.32Å; L55-Y57 HydrophobicContact CB-CE2 3.58Å; L55-Y57 HydrophobicContact CD2-CE2 4.38Å; L55-Y57 WeakPolarHBondContact CD2-OH 3.19Å; Y57-P64 HydrophobicContact CD1-CB 3.89Å; Y57-P64 HydrophobicContact CG-CB 4.08Å; Y57-T65 CarbonylContact C-O 3.59Å; Y57-T65 WeakPolarHBondContact CA-O 2.96Å; Y57-F66 HydrophobicContact CD1-CB 4.19Å; Y57-F66 HydrophobicContact CE1-CB 3.99Å; Y57-F66 HydrophobicContact CE1-CD2 4.29Å; Y57-Y108 WeakPolarHBondContact O-CA 3.39Å; Y57-L109 PolarHBondContact N-O 2.98Å; Y57-L109 PolarHBondContact O-N 3.41Å; Y57-A111 HydrophobicContact CE2-CB 4.33Å
58K97.7Very high95.2Very high25 Ų2572.6 Ų72.611%0.10936%0.359CS..EExtended strand (participates in β ladder)trans-115.5127.9168.6-173.4-173.9-175.5-165.80109.8E60 T65 L67 G103 A106 Y108K58-E60 HydrophobicContact CD-CG 4.24Å; K58-E60 WeakPolarHBondContact CE-OE1 3.49Å; K58-E60 HydrophobicContact CG-CG 4.37Å; K58-E60 IonicContact NZ-OE1 3.75Å; K58-E60 PolarHBondContact NZ-OE1 2.82Å; K58-T65 PolarHBondContact N-O 2.78Å; K58-T65 PolarHBondContact O-N 2.93Å; K58-L67 HydrophobicContact CB-CD1 4.06Å; K58-L67 HydrophobicContact CB-CD2 4.03Å; K58-L67 HydrophobicContact CB-CG 4.17Å; K58-G103 PolarHBondContact NZ-O 3.25Å; K58-A106 HydrophobicContact CD-CB 4.23Å; K58-A106 HydrophobicContact CG-CB 3.63Å; K58-Y108 HydrophobicContact CB-CD1 4.35Å; K58-Y108 HydrophobicContact CB-CE1 4.12Å; K58-Y108 HydrophobicContact CD-CE1 4.26Å; K58-Y108 HydrophobicContact CG-CD1 4.42Å; K58-Y108 HydrophobicContact CG-CE1 3.93Å
59Q96.5Very high95.5Very high47 Ų4774.5 Ų74.522%0.2237%0.366CS..EExtended strand (participates in β ladder)trans-118.897.9179.3-175.7179.530.100110K61 K62 P64 I107 L109Q59-K61 WeakPolarHBondContact CG-O 3.32Å; Q59-K62 PolarHBondContact NE2-O 3.43Å; Q59-P64 HydrophobicContact CB-CB 4.37Å; Q59-P64 HydrophobicContact CB-CG 4.44Å; Q59-P64 HydrophobicContact CG-CG 4.42Å; Q59-I107 HydrophobicContact CB-CB 4.31Å; Q59-I107 PolarHBondContact N-O 2.96Å; Q59-I107 PolarHBondContact O-N 2.98Å; Q59-I107 VanDerWaalsContact O-N 3.12Å; Q59-L109 HydrophobicContact CB-CD1 4.45Å
60E92.5Very high96Very high126 Ų12669.9 Ų69.959%0.58934%0.338SS*.SBendtrans-86.8-31174.3-65.7174.2-166.400112.5K58 A106K58-E60 HydrophobicContact CD-CG 4.24Å; K58-E60 WeakPolarHBondContact CE-OE1 3.49Å; K58-E60 HydrophobicContact CG-CG 4.37Å; K58-E60 IonicContact NZ-OE1 3.75Å; K58-E60 PolarHBondContact NZ-OE1 2.82Å; E60-A106 HydrophobicContact CG-CB 3.99Å
61K89Confident96.3Very high176 Ų17667 Ų6777%0.76533%0.325SS*.SBendtrans-129.1-146.7-179.4-61.8-176.9-176.9174.20109.1Q59Q59-K61 WeakPolarHBondContact CG-O 3.32Å
62K90.3Very high96.4Very high202 Ų20267.6 Ų67.688%0.87834%0.335SS*.SBendtrans-68.1-36-177.7-65.2-174.1178.1-177.40113.7Q59Q59-K62 PolarHBondContact NE2-O 3.43Å
63A93.5Very high96.5Very high71 Ų7161.5 Ų61.559%0.58732%0.321SS*.SBendtrans-103.2132.3-174.700000112
64P96.1Very high96.5Very high62 Ų6264 Ų6440%0.40335%0.347SS..PPolyproline II helixtrans-67.5138.7170-17.531.1000111.9Y57 Q59 L109Y57-P64 HydrophobicContact CD1-CB 3.89Å; Y57-P64 HydrophobicContact CG-CB 4.08Å; Q59-P64 HydrophobicContact CB-CB 4.37Å; Q59-P64 HydrophobicContact CB-CG 4.44Å; Q59-P64 HydrophobicContact CG-CG 4.42Å; P64-L109 HydrophobicContact CB-CD1 4.38Å; P64-L109 HydrophobicContact CG-CD1 4Å
65T97Very high96.4Very high91 Ų9168.8 Ų68.856%0.55837%0.372SS*.EExtended strand (participates in β ladder)trans-102.8129.5173.3-59.30000108.9Y57 K58Y57-T65 CarbonylContact C-O 3.59Å; Y57-T65 WeakPolarHBondContact CA-O 2.96Å; K58-T65 PolarHBondContact N-O 2.78Å; K58-T65 PolarHBondContact O-N 2.93Å
66F97.7Very high96.4Very high107 Ų10773.7 Ų73.747%0.46939%0.394SS..EExtended strand (participates in β ladder)trans-64.5137.2178.7172-97.7000112L55 Y57 F68 M69L55-F66 HydrophobicContact CD2-CD2 4.39Å; L55-F66 HydrophobicContact CD2-CE2 4.1Å; Y57-F66 HydrophobicContact CD1-CB 4.19Å; Y57-F66 HydrophobicContact CE1-CB 3.99Å; Y57-F66 HydrophobicContact CE1-CD2 4.29Å; F66-F68 VanDerWaalsContact CE2-O 3.22Å; F66-F68 WeakPolarHBondContact CE2-O 3.32Å; F66-M69 HydrophobicContact CE2-CB 3.8Å; F66-M69 HydrophobicContact CZ-CB 3.67Å; F66-M69 VanDerWaalsContact CZ-N 3.28Å
67L98.2Very high96.4Very high40 Ų4077.7 Ų77.721%0.20941%0.412CS..EExtended strand (participates in β ladder)trans-111.1-59.2175.3-60.3177.7000111.6W56 K58 L82 L95 Y108W56-L67 HydrophobicContact CB-CB 4.2Å; W56-L67 HydrophobicContact CB-CD1 4.4Å; W56-L67 WeakPolarHBondContact O-CB 2.99Å; W56-L67 PolarHBondContact O-N 3.34Å; K58-L67 HydrophobicContact CB-CD1 4.06Å; K58-L67 HydrophobicContact CB-CD2 4.03Å; K58-L67 HydrophobicContact CB-CG 4.17Å; L67-L82 HydrophobicContact CD1-CD2 3.83Å; L67-L82 HydrophobicContact CD2-CD2 4.13Å; L67-L95 HydrophobicContact CD1-CD1 4.44Å; L67-L95 HydrophobicContact CD1-CD2 3.9Å; L67-Y108 HydrophobicContact CD1-CD1 3.98Å; L67-Y108 HydrophobicContact CD1-CE1 3.98Å
68F98.5Very high96.4Very high13 Ų1381.9 Ų81.96%0.05743%0.431CS..EExtended strand (participates in β ladder)trans-143.9149-174.1-61.5-64.4000111.5L55 W56 F66 L70 K77 L82 L95L55-F68 CarbonylContact C-O 3.59Å; L55-F68 VanDerWaalsContact CA-O 3.28Å; L55-F68 WeakPolarHBondContact CA-O 3.42Å; W56-F68 PolarHBondContact N-O 2.86Å; W56-F68 PolarHBondContact O-N 3.43Å; F66-F68 VanDerWaalsContact CE2-O 3.22Å; F66-F68 WeakPolarHBondContact CE2-O 3.32Å; F68-L70 HydrophobicContact CB-CD1 4.45Å; F68-K77 HydrophobicContact CD1-CB 3.74Å; F68-K77 HydrophobicContact CE1-CB 4.02Å; F68-K77 HydrophobicContact CG-CB 4.42Å; F68-L82 HydrophobicContact CE2-CB 3.92Å; F68-L82 HydrophobicContact CZ-CB 4.09Å; F68-L95 HydrophobicContact CD2-CD1 3.83Å; F68-L95 HydrophobicContact CE2-CD1 3.75Å
69M98.3Very high96.4Very high73 Ų7384.3 Ų84.336%0.3645%0.451SS..EExtended strand (participates in β ladder)trans-120.9125.7165.3173.9-172-77.500107.2L54 L55 F66 T71 K77L54-M69 CarbonylContact O-C 3.54Å; L54-M69 WeakPolarHBondContact O-CA 3.46Å; L55-M69 HydrophobicContact CD2-CE 3.97Å; F66-M69 HydrophobicContact CE2-CB 3.8Å; F66-M69 HydrophobicContact CZ-CB 3.67Å; F66-M69 VanDerWaalsContact CZ-N 3.28Å; M69-T71 HydrophobicContact CG-CG2 4.23Å; M69-T71 HydrophobicContact SD-CG2 4.4Å; M69-K77 WeakPolarHBondContact O-CD 3.2Å; M69-K77 VanDerWaalsContact O-CE 3.23Å; M69-K77 WeakPolarHBondContact O-CE 3.48Å; M69-K77 PolarHBondContact O-NZ 3.02Å
70L98.4Very high96.4Very high2 Ų285.2 Ų85.21%0.0147%0.473CS..EExtended strand (participates in β ladder)trans-118119.8-177.5-57.9126000108.9S53 L54 F68 K77 S84 L86S53-L70 WeakPolarHBondContact CA-O 3.24Å; L54-L70 HydrophobicContact CD2-CD1 3.76Å; L54-L70 PolarHBondContact N-O 3.06Å; L54-L70 PolarHBondContact O-N 3.23Å; F68-L70 HydrophobicContact CB-CD1 4.45Å; L70-K77 HydrophobicContact CD2-CG 4.36Å; L70-S84 VanDerWaalsContact CD1-OG 3.26Å; L70-S84 WeakPolarHBondContact CD1-OG 3.49Å; L70-S84 WeakPolarHBondContact CD2-O 3.32Å; L70-L86 HydrophobicContact CB-CB 3.78Å; L70-L86 HydrophobicContact CB-CD2 4.07Å; L70-L86 HydrophobicContact CD2-CB 4.29Å; L70-L86 HydrophobicContact CG-CB 4.47Å
71T97.3Very high96.6Very high66 Ų6681.9 Ų81.941%0.40546%0.456SS..  trans-116.5-14.8-178.354.30000112.5M69 K88M69-T71 HydrophobicContact CG-CG2 4.23Å; M69-T71 HydrophobicContact SD-CG2 4.4Å; T71-K88 WeakPolarHBondContact O-CE 3.49Å; T71-K88 PolarHBondContact O-NZ 2.78Å
72S96.9Very high97.1Very high56 Ų5674.8 Ų74.839%0.39243%0.426SS..SBendtrans-123.7139.9-176.1-64.30000110.6
73S97.5Very high97.5Very high59 Ų5965.7 Ų65.741%0.41339%0.387SS..THydrogen-bonded Turntrans-72.5140.7177.2-153.90000110.6I75 L86 D87 K88S73-I75 VanDerWaalsContact C-N 3.27Å; S73-I75 PolarHBondContact O-N 2.73Å; S73-L86 CarbonylContact C-O 3.55Å; S73-L86 VanDerWaalsContact CA-O 3.31Å; S73-L86 WeakPolarHBondContact CA-O 3.34Å; S73-L86 PolarHBondContact OG-O 2.81Å; S73-D87 WeakPolarHBondContact OG-CA 3.31Å; S73-K88 PolarHBondContact OG-N 2.92Å
74G97.2Very high97.7Very high56 Ų5662.3 Ų62.358%0.57736%0.36SS*.THydrogen-bonded Turntrans76.11.7171.600000116.4L86G74-L86 PolarHBondContact N-O 2.96Å
75I97.2Very high97.9Very high101 Ų10162 Ų6252%0.51835%0.354SS..  trans-97.7110.3176.8-55-175.4000109.1S73S73-I75 VanDerWaalsContact C-N 3.27Å; S73-I75 PolarHBondContact O-N 2.73Å
76E97.8Very high97.9Very high107 Ų10757.8 Ų57.850%0.533%0.328SS..  trans-71.4128.1173.5-172.4-179.3-130.700110.6S83 S84E76-S83 VanDerWaalsContact OE1-CB 3.24Å; E76-S83 WeakPolarHBondContact OE1-CB 3.39Å; E76-S83 PolarHBondContact OE1-OG 3.39Å; E76-S84 WeakPolarHBondContact CA-O 3.43Å
77K98.2Very high97.9Very high86 Ų8654.9 Ų54.937%0.37432%0.318SS..EExtended strand (participates in β ladder)trans-100.4140.2166.1-70.1-166.6170.9-170.20109.4F68 M69 L70 S83 S84F68-K77 HydrophobicContact CD1-CB 3.74Å; F68-K77 HydrophobicContact CE1-CB 4.02Å; F68-K77 HydrophobicContact CG-CB 4.42Å; M69-K77 WeakPolarHBondContact O-CD 3.2Å; M69-K77 VanDerWaalsContact O-CE 3.23Å; M69-K77 WeakPolarHBondContact O-CE 3.48Å; M69-K77 PolarHBondContact O-NZ 3.02Å; L70-K77 HydrophobicContact CD2-CG 4.36Å; K77-S83 CarbonylContact O-C 3.39Å; K77-S83 WeakPolarHBondContact O-CA 3.44Å; K77-S83 WeakPolarHBondContact O-CB 3.17Å; K77-S84 PolarHBondContact N-O 3.42Å; K77-S84 PolarHBondContact O-N 2.8Å
78K98.1Very high97.8Very high153 Ų15356.9 Ų56.967%0.66532%0.324SS*.EExtended strand (participates in β ladder)trans-134139.5-177.7-170.4171.3-176.8171.70111.3G80 L82K78-G80 WeakPolarHBondContact CE-O 3.24Å; K78-L82 WeakPolarHBondContact CA-O 3.42Å; K78-L82 WeakPolarHBondContact CG-O 3.14Å
79S97.4Very high97.7Very high76 Ų7664.4 Ų64.453%0.53136%0.357SS..EExtended strand (participates in β ladder)trans-143.3103.8173.7-175.10000108.7R81 L82S79-R81 PolarHBondContact O-N 3.03Å; S79-L82 PolarHBondContact N-O 2.84Å; S79-L82 PolarHBondContact O-N 2.71Å
80G97.3Very high97.6Very high66 Ų6666.1 Ų66.168%0.6836%0.364SS*.THydrogen-bonded Turntrans57.7-119-174.500000112.3K78 L82K78-G80 WeakPolarHBondContact CE-O 3.24Å; G80-L82 VanDerWaalsContact C-N 3.35Å
81R97.7Very high97.6Very high57 Ų5769.5 Ų69.522%0.21538%0.382CS..THydrogen-bonded Turntrans-84.5-7.6179.3-67-173.2-61.598.7-0.2113.8S79 T98 A99 D104S79-R81 PolarHBondContact O-N 3.03Å; R81-T98 WeakPolarHBondContact CB-O 2.94Å; R81-T98 WeakPolarHBondContact CD-O 3.23Å; R81-T98 PolarHBondContact NH1-O 3.31Å; R81-T98 PolarHBondContact O-N 3.25Å; R81-T98 PolarHBondContact O-OG1 3.12Å; R81-A99 WeakPolarHBondContact CD-O 3.36Å; R81-A99 PolarHBondContact NH1-O 3.1Å; R81-D104 IonicContact CZ-OD1 3.24Å; R81-D104 IonicContact CZ-OD2 3.74Å; R81-D104 VanDerWaalsContact CZ-OD2 3.24Å; R81-D104 IonicContact NH1-OD1 2.69Å; R81-D104 IonicContact NH1-OD2 2.88Å; R81-D104 PolarHBondContact NH1-OD2 3.4Å; R81-D104 VanDerWaalsContact NH2-CG 3.27Å; R81-D104 IonicContact NH2-OD1 2.9Å; R81-D104 PolarHBondContact NH2-OD1 2.78Å; R81-D104 IonicContact NH2-OD2 2.67Å; R81-D104 PolarHBondContact NH2-OD2 2.96Å
82L98.4Very high97.6Very high26 Ų2669.5 Ų69.514%0.13638%0.377CS..EExtended strand (participates in β ladder)trans-98.6137.9179.9-65.483.7000110.1L67 F68 K78 S79 G80 L95 N96 I97 Y108L67-L82 HydrophobicContact CD1-CD2 3.83Å; L67-L82 HydrophobicContact CD2-CD2 4.13Å; F68-L82 HydrophobicContact CE2-CB 3.92Å; F68-L82 HydrophobicContact CZ-CB 4.09Å; K78-L82 WeakPolarHBondContact CA-O 3.42Å; K78-L82 WeakPolarHBondContact CG-O 3.14Å; S79-L82 PolarHBondContact N-O 2.84Å; S79-L82 PolarHBondContact O-N 2.71Å; G80-L82 VanDerWaalsContact C-N 3.35Å; L82-L95 HydrophobicContact CD2-CD1 4.43Å; L82-N96 CarbonylContact C-O 3.58Å; L82-N96 VanDerWaalsContact CA-O 3.24Å; L82-N96 WeakPolarHBondContact CA-O 3.38Å; L82-I97 HydrophobicContact CD2-CG1 4.46Å; L82-I97 HydrophobicContact CG-CG1 4.27Å; L82-Y108 HydrophobicContact CD2-CE1 4.32Å
83S98.6Very high97.7Very high11 Ų1166.8 Ų66.88%0.07736%0.358CS..EExtended strand (participates in β ladder)trans-136.7155166.275.70000111.4E76 K77 L95 N96E76-S83 VanDerWaalsContact OE1-CB 3.24Å; E76-S83 WeakPolarHBondContact OE1-CB 3.39Å; E76-S83 PolarHBondContact OE1-OG 3.39Å; K77-S83 CarbonylContact O-C 3.39Å; K77-S83 WeakPolarHBondContact O-CA 3.44Å; K77-S83 WeakPolarHBondContact O-CB 3.17Å; S83-L95 CarbonylContact O-C 3.55Å; S83-L95 WeakPolarHBondContact O-CA 3.31Å; S83-N96 PolarHBondContact N-O 2.91Å; S83-N96 PolarHBondContact O-N 3.48Å
84S98.7Very high97.7Very high1 Ų165.7 Ų65.71%0.00735%0.347CS..EExtended strand (participates in β ladder)trans-145.2144.2177.3-174.70000111.5W56 L70 E76 K77 S93 I94W56-S84 PolarHBondContact NE1-OG 2.84Å; L70-S84 VanDerWaalsContact CD1-OG 3.26Å; L70-S84 WeakPolarHBondContact CD1-OG 3.49Å; L70-S84 WeakPolarHBondContact CD2-O 3.32Å; E76-S84 WeakPolarHBondContact CA-O 3.43Å; K77-S84 PolarHBondContact N-O 3.42Å; K77-S84 PolarHBondContact O-N 2.8Å; S84-S93 PolarHBondContact OG-OG 3.18Å; S84-I94 WeakPolarHBondContact CA-O 3.48Å; S84-I94 VanDerWaalsContact CB-O 3.28Å; S84-I94 WeakPolarHBondContact CB-O 3.45Å; S84-I94 PolarHBondContact OG-O 3.38Å
85I98.5Very high97.8Very high56 Ų5663 Ų6329%0.28732%0.319SS..EExtended strand (participates in β ladder)trans-133.6147.7178-170.2165.8000109.2S93 I94I85-S93 CarbonylContact O-C 3.57Å; I85-S93 WeakPolarHBondContact O-CA 3.28Å; I85-S93 VanDerWaalsContact O-CB 3.32Å; I85-S93 WeakPolarHBondContact O-CB 3.41Å; I85-S93 PolarHBondContact O-OG 3.27Å; I85-I94 HydrophobicContact CG2-CB 4.08Å; I85-I94 PolarHBondContact N-O 2.95Å; I85-I94 VanDerWaalsContact N-O 3.14Å; I85-I94 PolarHBondContact O-N 3.38Å
86L98.7Very high97.9Very high1 Ų160 Ų601%0.00530%0.304CS..EExtended strand (participates in β ladder)trans-114.4134.8176172.469.4000108.9Y46 F51 L54 L70 S73 G74 K88Y46-L86 HydrophobicContact CE1-CD1 3.87Å; F51-L86 HydrophobicContact CE1-CD2 3.9Å; F51-L86 HydrophobicContact CE2-CD1 4.4Å; F51-L86 HydrophobicContact CZ-CD1 3.98Å; F51-L86 HydrophobicContact CZ-CD2 3.62Å; F51-L86 HydrophobicContact CZ-CG 4.47Å; L54-L86 HydrophobicContact CB-CD1 4.19Å; L54-L86 HydrophobicContact CD1-CD1 4.13Å; L70-L86 HydrophobicContact CB-CB 3.78Å; L70-L86 HydrophobicContact CB-CD2 4.07Å; L70-L86 HydrophobicContact CD2-CB 4.29Å; L70-L86 HydrophobicContact CG-CB 4.47Å; S73-L86 CarbonylContact C-O 3.55Å; S73-L86 VanDerWaalsContact CA-O 3.31Å; S73-L86 WeakPolarHBondContact CA-O 3.34Å; S73-L86 PolarHBondContact OG-O 2.81Å; G74-L86 PolarHBondContact N-O 2.96Å; L86-K88 HydrophobicContact CD2-CD 4.4Å; L86-K88 HydrophobicContact CD2-CG 3.72Å; L86-K88 HydrophobicContact CG-CG 3.96Å
87D97.7Very high97.9Very high47 Ų4755.1 Ų55.125%0.25128%0.282SS..EExtended strand (participates in β ladder)trans-114.6104.3164.3-166.7-34.9000108.9S73 K89 E90 L91 F92S73-D87 WeakPolarHBondContact OG-CA 3.31Å; D87-K89 VanDerWaalsContact C-N 3.29Å; D87-K89 WeakPolarHBondContact OD1-CA 3.26Å; D87-K89 WeakPolarHBondContact OD1-CB 3.25Å; D87-K89 PolarHBondContact OD1-N 3.37Å; D87-E90 HydrophobicContact CB-CB 4.25Å; D87-E90 PolarHBondContact OD1-N 2.98Å; D87-L91 WeakPolarHBondContact O-CA 3.36Å; D87-L91 PolarHBondContact O-N 3.3Å; D87-F92 HydrophobicContact CB-CD1 4.06Å; D87-F92 HydrophobicContact CB-CE1 3.7Å; D87-F92 HydrophobicContact CB-CE2 4.35Å; D87-F92 HydrophobicContact CB-CZ 3.84Å; D87-F92 PolarHBondContact N-O 3.46Å; D87-F92 PolarHBondContact O-N 3.22Å
88K96.4Very high97.9Very high81 Ų8153.8 Ų53.835%0.35228%0.281SS..THydrogen-bonded Turntrans-74.1-22.3179.6-69.1-169.1179.3-165.60113.3F51 T71 S73 L86 L91F51-K88 HydrophobicContact CD1-CD 4.34Å; F51-K88 HydrophobicContact CE1-CD 4.23Å; F51-K88 VanDerWaalsContact CE1-CE 3.46Å; F51-K88 HydrophobicContact CE1-CG 4.35Å; T71-K88 WeakPolarHBondContact O-CE 3.49Å; T71-K88 PolarHBondContact O-NZ 2.78Å; S73-K88 PolarHBondContact OG-N 2.92Å; L86-K88 HydrophobicContact CD2-CD 4.4Å; L86-K88 HydrophobicContact CD2-CG 3.72Å; L86-K88 HydrophobicContact CG-CG 3.96Å; K88-L91 WeakPolarHBondContact O-CD2 3.44Å
89K95.6Very high97.9Very high171 Ų17148.8 Ų48.874%0.74327%0.268SS*.THydrogen-bonded Turntrans-79.1-45.9-178.5-179.6-169.8168.4-157.70109.6D87 L91D87-K89 VanDerWaalsContact C-N 3.29Å; D87-K89 WeakPolarHBondContact OD1-CA 3.26Å; D87-K89 WeakPolarHBondContact OD1-CB 3.25Å; D87-K89 PolarHBondContact OD1-N 3.37Å; K89-L91 VanDerWaalsContact C-N 3.26Å
90E96.8Very high97.9Very high109 Ų10945.5 Ų45.551%0.50924%0.244SC..THydrogen-bonded Turntrans-87.62.3179.1-56.5-58.1140.800112.4D87 F92D87-E90 HydrophobicContact CB-CB 4.25Å; D87-E90 PolarHBondContact OD1-N 2.98Å; E90-F92 HydrophobicContact CB-CD1 3.41Å; E90-F92 VanDerWaalsContact CB-CD1 3.41Å; E90-F92 HydrophobicContact CB-CE1 3.34Å; E90-F92 HydrophobicContact CG-CE1 4.06Å; E90-F92 PolarHBondContact O-N 2.9Å
91L97.1Very high97.9Very high74 Ų7447.5 Ų47.539%0.38724%0.236SC..THydrogen-bonded Turntrans56.144.1174.7-54.1174000113.9S45 Y46 D87 K88 K89S45-L91 CarbonylContact C-O 3.48Å; S45-L91 WeakPolarHBondContact CA-O 3.35Å; Y46-L91 WeakPolarHBondContact CD1-O 3.32Å; Y46-L91 HydrophobicContact CD2-CB 4.44Å; Y46-L91 HydrophobicContact CD2-CD2 4.42Å; Y46-L91 VanDerWaalsContact CE1-C 3.43Å; Y46-L91 HydrophobicContact CE2-CB 4.2Å; Y46-L91 HydrophobicContact CE2-CD2 3.68Å; Y46-L91 PolarHBondContact N-O 2.84Å; Y46-L91 VanDerWaalsContact O-CB 3.31Å; Y46-L91 WeakPolarHBondContact O-CB 3.47Å; D87-L91 WeakPolarHBondContact O-CA 3.36Å; D87-L91 PolarHBondContact O-N 3.3Å; K88-L91 WeakPolarHBondContact O-CD2 3.44Å; K89-L91 VanDerWaalsContact C-N 3.26Å
92F97.6Very high97.8Very high65 Ų6550 Ų5029%0.28526%0.258SS..EExtended strand (participates in β ladder)trans-143.2162.5177.377.7-92.7000113.6C44 D87 E90 I94C44-F92 CarbonylContact O-C 3.54Å; C44-F92 WeakPolarHBondContact O-CA 3.43Å; C44-F92 WeakPolarHBondContact O-CB 3.43Å; D87-F92 HydrophobicContact CB-CD1 4.06Å; D87-F92 HydrophobicContact CB-CE1 3.7Å; D87-F92 HydrophobicContact CB-CE2 4.35Å; D87-F92 HydrophobicContact CB-CZ 3.84Å; D87-F92 PolarHBondContact N-O 3.46Å; D87-F92 PolarHBondContact O-N 3.22Å; E90-F92 HydrophobicContact CB-CD1 3.41Å; E90-F92 VanDerWaalsContact CB-CD1 3.41Å; E90-F92 HydrophobicContact CB-CE1 3.34Å; E90-F92 HydrophobicContact CG-CE1 4.06Å; E90-F92 PolarHBondContact O-N 2.9Å; F92-I94 HydrophobicContact CD2-CD1 4.39Å; F92-I94 HydrophobicContact CD2-CG1 3.97Å; F92-I94 HydrophobicContact CE2-CD1 3.73Å; F92-I94 HydrophobicContact CE2-CG1 3.78Å
93S98.6Very high97.6Very high0 Ų051.1 Ų51.10%028%0.276CS..EExtended strand (participates in β ladder)trans-133.5151.7167.7177.10000110.3C44 L54 W56 S84 I85C44-S93 PolarHBondContact N-O 2.91Å; C44-S93 PolarHBondContact O-N 2.66Å; L54-S93 VanDerWaalsContact CD1-CB 3.42Å; L54-S93 VanDerWaalsContact CD2-CB 3.5Å; L54-S93 WeakPolarHBondContact CD2-OG 3.49Å; W56-S93 PolarHBondContact NE1-OG 2.89Å; S84-S93 PolarHBondContact OG-OG 3.18Å; I85-S93 CarbonylContact O-C 3.57Å; I85-S93 WeakPolarHBondContact O-CA 3.28Å; I85-S93 VanDerWaalsContact O-CB 3.32Å; I85-S93 WeakPolarHBondContact O-CB 3.41Å; I85-S93 PolarHBondContact O-OG 3.27Å
94I98.4Very high97.5Very high35 Ų3551.4 Ų51.418%0.17928%0.277CS..EExtended strand (participates in β ladder)trans-114.9140.5174.8-67176.9000108.9T41 L42 N43 S84 I85 F92 N96T41-I94 HydrophobicContact CG2-CG2 3.52Å; L42-I94 CarbonylContact O-C 3.6Å; L42-I94 WeakPolarHBondContact O-CA 3.22Å; N43-I94 WeakPolarHBondContact OD1-CG1 3.37Å; S84-I94 WeakPolarHBondContact CA-O 3.48Å; S84-I94 VanDerWaalsContact CB-O 3.28Å; S84-I94 WeakPolarHBondContact CB-O 3.45Å; S84-I94 PolarHBondContact OG-O 3.38Å; I85-I94 HydrophobicContact CG2-CB 4.08Å; I85-I94 PolarHBondContact N-O 2.95Å; I85-I94 VanDerWaalsContact N-O 3.14Å; I85-I94 PolarHBondContact O-N 3.38Å; F92-I94 HydrophobicContact CD2-CD1 4.39Å; F92-I94 HydrophobicContact CD2-CG1 3.97Å; F92-I94 HydrophobicContact CE2-CD1 3.73Å; F92-I94 HydrophobicContact CE2-CG1 3.78Å; I94-N96 WeakPolarHBondContact CG2-OD1 3.47Å
95L98.8Very high97.4Very high0 Ų056.5 Ų56.50%031%0.312CS..EExtended strand (participates in β ladder)trans-114.3117.5162.4178.768.8000108.8L42 W56 L67 F68 L82 S83 Y108L42-L95 HydrophobicContact CB-CB 4.36Å; L42-L95 HydrophobicContact CD1-CD2 4.32Å; L42-L95 PolarHBondContact N-O 2.82Å; L42-L95 PolarHBondContact O-N 3.31Å; W56-L95 HydrophobicContact CB-CD2 4.48Å; W56-L95 HydrophobicContact CD2-CB 3.71Å; W56-L95 HydrophobicContact CD2-CD2 3.95Å; W56-L95 HydrophobicContact CD2-CG 4.32Å; W56-L95 HydrophobicContact CE3-CB 4Å; W56-L95 HydrophobicContact CE3-CD2 3.69Å; W56-L95 HydrophobicContact CE3-CG 4.45Å; W56-L95 HydrophobicContact CG-CB 4.24Å; W56-L95 HydrophobicContact CG-CD1 4.41Å; W56-L95 HydrophobicContact CG-CD2 4.31Å; W56-L95 HydrophobicContact CH2-CB 4.03Å; W56-L95 HydrophobicContact CZ2-CB 3.76Å; W56-L95 HydrophobicContact CZ3-CB 4.16Å; W56-L95 HydrophobicContact CZ3-CD2 4.2Å; L67-L95 HydrophobicContact CD1-CD1 4.44Å; L67-L95 HydrophobicContact CD1-CD2 3.9Å; F68-L95 HydrophobicContact CD2-CD1 3.83Å; F68-L95 HydrophobicContact CE2-CD1 3.75Å; L82-L95 HydrophobicContact CD2-CD1 4.43Å; S83-L95 CarbonylContact O-C 3.55Å; S83-L95 WeakPolarHBondContact O-CA 3.31Å; L95-Y108 HydrophobicContact CD2-CD1 3.44Å; L95-Y108 VanDerWaalsContact CD2-CD1 3.44Å; L95-Y108 HydrophobicContact CD2-CE1 3.99Å; L95-Y108 HydrophobicContact CD2-CG 4.28Å
96N98.5Very high97.3Very high37 Ų3755.4 Ų55.420%0.19831%0.311CS..EExtended strand (participates in β ladder)trans-100.6140.2175.4-70.1-38.9000110.6V40 T41 L82 S83 I94V40-N96 CarbonylContact O-C 3.52Å; V40-N96 VanDerWaalsContact O-CA 3.3Å; V40-N96 WeakPolarHBondContact O-CA 3.39Å; T41-N96 WeakPolarHBondContact CB-OD1 3.3Å; T41-N96 WeakPolarHBondContact CG2-OD1 3.37Å; T41-N96 PolarHBondContact OG1-OD1 2.97Å; L82-N96 CarbonylContact C-O 3.58Å; L82-N96 VanDerWaalsContact CA-O 3.24Å; L82-N96 WeakPolarHBondContact CA-O 3.38Å; S83-N96 PolarHBondContact N-O 2.91Å; S83-N96 PolarHBondContact O-N 3.48Å; I94-N96 WeakPolarHBondContact CG2-OD1 3.47Å
97I98.4Very high97.2Very high6 Ų660 Ų603%0.03134%0.335CS..EExtended strand (participates in β ladder)trans-127.3113.7172-49.4172.8000106.5T39 V40 L82 T100 Y108T39-I97 WeakPolarHBondContact CA-O 3.47Å; V40-I97 HydrophobicContact CB-CB 4.44Å; V40-I97 PolarHBondContact N-O 2.93Å; V40-I97 PolarHBondContact O-N 3.3Å; L82-I97 HydrophobicContact CD2-CG1 4.46Å; L82-I97 HydrophobicContact CG-CG1 4.27Å; I97-T100 HydrophobicContact CG2-CG2 4.13Å; I97-Y108 HydrophobicContact CD1-CE1 3.77Å; I97-Y108 HydrophobicContact CD1-CE2 3.95Å; I97-Y108 VanDerWaalsContact CD1-CZ 3.43Å; I97-Y108 WeakPolarHBondContact CD1-OH 3.31Å
98T98.2Very high97.3Very high57 Ų5759 Ų5935%0.3533%0.328SS..  trans-96.3153.3177.961.40000111T39 R81 T100T39-T98 HydrophobicContact CG2-CG2 4.09Å; R81-T98 WeakPolarHBondContact CB-O 2.94Å; R81-T98 WeakPolarHBondContact CD-O 3.23Å; R81-T98 PolarHBondContact NH1-O 3.31Å; R81-T98 PolarHBondContact O-N 3.25Å; R81-T98 PolarHBondContact O-OG1 3.12Å; T98-T100 VanDerWaalsContact C-N 3.33Å; T98-T100 PolarHBondContact O-N 2.95Å
99A97.9Very high97.3Very high48 Ų4857.8 Ų57.840%0.39733%0.325SS..SBendtrans4657.4177.700000111.8D38 R81D38-A99 PolarHBondContact O-N 3.42Å; D38-A99 VanDerWaalsContact O-N 3.1Å; R81-A99 WeakPolarHBondContact CD-O 3.36Å; R81-A99 PolarHBondContact NH1-O 3.1Å
100T97.8Very high97.4Very high7 Ų750.3 Ų50.34%0.04329%0.294CS..  trans-49145-176.543.70000112.6V34 H35 E36 G37 D38 V40 I97 T98 D104V34-T100 HydrophobicContact CG2-CG2 4.17Å; H35-T100 PolarHBondContact O-OG1 2.87Å; E36-T100 CarbonylContact C-O 3.43Å; E36-T100 VanDerWaalsContact CA-O 3.25Å; E36-T100 WeakPolarHBondContact CA-O 3.47Å; G37-T100 PolarHBondContact N-O 2.83Å; G37-T100 PolarHBondContact N-OG1 2.98Å; D38-T100 PolarHBondContact N-OG1 2.83Å; D38-T100 WeakPolarHBondContact O-CG2 3.49Å; D38-T100 PolarHBondContact O-N 3.3Å; D38-T100 PolarHBondContact O-OG1 3.49Å; V40-T100 HydrophobicContact CB-CG2 4.42Å; V40-T100 HydrophobicContact CG2-CG2 3.83Å; I97-T100 HydrophobicContact CG2-CG2 4.13Å; T98-T100 VanDerWaalsContact C-N 3.33Å; T98-T100 PolarHBondContact O-N 2.95Å; T100-D104 WeakPolarHBondContact CA-OD2 3.44Å
101Q97.7Very high97.5Very high108 Ų10846.9 Ų46.951%0.50528%0.284SS..  trans-129.9159.5178.5-62.4174.40.800109.4G103 D104Q101-G103 PolarHBondContact O-N 2.7Å; Q101-D104 PolarHBondContact N-OD2 3.28Å; Q101-D104 WeakPolarHBondContact O-CB 3.45Å; Q101-D104 PolarHBondContact O-N 3.2Å
102T95.4Very high97.4Very high110 Ų11044.8 Ų44.868%0.67528%0.275SS*.G310 helixtrans-49.3-35.6175.3-62.60000112.9E36 D104 S105E36-T102 WeakPolarHBondContact OE1-CB 3.38Å; E36-T102 PolarHBondContact OE1-N 2.75Å; E36-T102 PolarHBondContact OE1-OG1 2.67Å; T102-D104 PolarHBondContact O-N 3.14Å; T102-S105 WeakPolarHBondContact O-CB 3.47Å; T102-S105 PolarHBondContact O-N 3.44Å
103G94.4Very high97.1Very high49 Ų4947.5 Ų47.551%0.50529%0.288SS..G310 helixtrans-66.6-12.5177.300000115.4K58 Q101 S105K58-G103 PolarHBondContact NZ-O 3.25Å; Q101-G103 PolarHBondContact O-N 2.7Å; G103-S105 VanDerWaalsContact C-N 3.33Å
104D96.3Very high97.1Very high18 Ų1849.9 Ų49.910%0.09630%0.302CS..G310 helixtrans-83-11176-59.8-37.5000112.8R81 T100 Q101 T102 A106 Y108R81-D104 IonicContact CZ-OD1 3.24Å; R81-D104 IonicContact CZ-OD2 3.74Å; R81-D104 VanDerWaalsContact CZ-OD2 3.24Å; R81-D104 IonicContact NH1-OD1 2.69Å; R81-D104 IonicContact NH1-OD2 2.88Å; R81-D104 PolarHBondContact NH1-OD2 3.4Å; R81-D104 VanDerWaalsContact NH2-CG 3.27Å; R81-D104 IonicContact NH2-OD1 2.9Å; R81-D104 PolarHBondContact NH2-OD1 2.78Å; R81-D104 IonicContact NH2-OD2 2.67Å; R81-D104 PolarHBondContact NH2-OD2 2.96Å; T100-D104 WeakPolarHBondContact CA-OD2 3.44Å; Q101-D104 PolarHBondContact N-OD2 3.28Å; Q101-D104 WeakPolarHBondContact O-CB 3.45Å; Q101-D104 PolarHBondContact O-N 3.2Å; T102-D104 PolarHBondContact O-N 3.14Å; D104-A106 PolarHBondContact O-N 3.5Å; D104-Y108 WeakPolarHBondContact O-CE2 3.4Å; D104-Y108 PolarHBondContact O-OH 2.74Å; D104-Y108 VanDerWaalsContact O-OH 3.06Å
105S96.3Very high97Very high107 Ų10750.6 Ų50.675%0.74831%0.309SS*.  trans-63.6103.9177.41780000110.9T102 G103T102-S105 WeakPolarHBondContact O-CB 3.47Å; T102-S105 PolarHBondContact O-N 3.44Å; G103-S105 VanDerWaalsContact C-N 3.33Å
106A97.1Very high96.9Very high33 Ų3353.4 Ų53.427%0.27333%0.326SS..SBendtrans-161.9172.2-177.400000111.1K58 E60 D104 Y108K58-A106 HydrophobicContact CD-CB 4.23Å; K58-A106 HydrophobicContact CG-CB 3.63Å; E60-A106 HydrophobicContact CG-CB 3.99Å; D104-A106 PolarHBondContact O-N 3.5Å; A106-Y108 HydrophobicContact CB-CE2 4.11Å
107I97.2Very high96.8Very high99 Ų9954.4 Ų54.451%0.50833%0.333SS..EExtended strand (participates in β ladder)trans-83.6130.2164.4-59.7173.7000107.8Q59 L109Q59-I107 HydrophobicContact CB-CB 4.31Å; Q59-I107 PolarHBondContact N-O 2.96Å; Q59-I107 PolarHBondContact O-N 2.98Å; Q59-I107 VanDerWaalsContact O-N 3.12Å; I107-L109 HydrophobicContact CG2-CD2 3.71Å; I107-L109 HydrophobicContact CG2-CG 4.03Å
108Y97.9Very high96.7Very high26 Ų2657.4 Ų57.410%0.10235%0.352CS..EExtended strand (participates in β ladder)trans-105.9130.9173-70.9-96.4000109.1Q27 L42 Y57 K58 L67 L82 L95 I97 D104 A106Q27-Y108 PolarHBondContact NE2-O 3.46Å; Q27-Y108 PolarHBondContact OE1-O 2.93Å; L42-Y108 VanDerWaalsContact CD1-CB 3.41Å; L42-Y108 HydrophobicContact CD1-CD1 4.21Å; L42-Y108 HydrophobicContact CD1-CD2 3.88Å; L42-Y108 HydrophobicContact CD1-CG 3.57Å; Y57-Y108 WeakPolarHBondContact O-CA 3.39Å; K58-Y108 HydrophobicContact CB-CD1 4.35Å; K58-Y108 HydrophobicContact CB-CE1 4.12Å; K58-Y108 HydrophobicContact CD-CE1 4.26Å; K58-Y108 HydrophobicContact CG-CD1 4.42Å; K58-Y108 HydrophobicContact CG-CE1 3.93Å; L67-Y108 HydrophobicContact CD1-CD1 3.98Å; L67-Y108 HydrophobicContact CD1-CE1 3.98Å; L82-Y108 HydrophobicContact CD2-CE1 4.32Å; L95-Y108 HydrophobicContact CD2-CD1 3.44Å; L95-Y108 VanDerWaalsContact CD2-CD1 3.44Å; L95-Y108 HydrophobicContact CD2-CE1 3.99Å; L95-Y108 HydrophobicContact CD2-CG 4.28Å; I97-Y108 HydrophobicContact CD1-CE1 3.77Å; I97-Y108 HydrophobicContact CD1-CE2 3.95Å; I97-Y108 VanDerWaalsContact CD1-CZ 3.43Å; I97-Y108 WeakPolarHBondContact CD1-OH 3.31Å; D104-Y108 WeakPolarHBondContact O-CE2 3.4Å; D104-Y108 PolarHBondContact O-OH 2.74Å; D104-Y108 VanDerWaalsContact O-OH 3.06Å; A106-Y108 HydrophobicContact CB-CE2 4.11Å
109L97.9Very high96.6Very high54 Ų5457.5 Ų57.528%0.28335%0.353SS..EExtended strand (participates in β ladder)trans-123.3132.3-174.3-59.2171.1000110W56 Y57 Q59 P64 I107W56-L109 CarbonylContact C-O 3.5Å; W56-L109 WeakPolarHBondContact CA-O 3.31Å; Y57-L109 PolarHBondContact N-O 2.98Å; Y57-L109 PolarHBondContact O-N 3.41Å; Q59-L109 HydrophobicContact CB-CD1 4.45Å; P64-L109 HydrophobicContact CB-CD1 4.38Å; P64-L109 HydrophobicContact CG-CD1 4Å; I107-L109 HydrophobicContact CG2-CD2 3.71Å; I107-L109 HydrophobicContact CG2-CG 4.03Å
110C98.1Very high96.5Very high14 Ų1458.1 Ų58.110%0.09535%0.349CS..EExtended strand (participates in β ladder)trans-104.4135.9170.6179.70000109.3V25 Q27 C44 L55 W56V25-C110 HydrophobicContact CG1-CB 4.47Å; Q27-C110 HydrophobicContact CG-CB 4.13Å; C44-C110 HydrophobicContact CB-CB 3.47Å; C44-C110 VanDerWaalsContact CB-CB 3.47Å; C44-C110 WeakPolarHBondContact CB-SG 3.38Å; C44-C110 WeakPolarHBondContact SG-CB 3.19Å; C44-C110 CovalentContact SG-SG 2.02Å; C44-C110 PolarHBondContact SG-SG 2.92Å; L55-C110 CarbonylContact O-C 3.56Å; L55-C110 WeakPolarHBondContact O-CA 3.43Å; W56-C110 HydrophobicContact CD2-CB 4.35Å; W56-C110 HydrophobicContact CE3-CB 4.07Å; W56-C110 HydrophobicContact CH2-CB 4.05Å; W56-C110 HydrophobicContact CZ2-CB 4.31Å; W56-C110 HydrophobicContact CZ3-CB 3.92Å
111A97.3Very high96.4Very high37 Ų3762.1 Ų62.131%0.30637%0.373SS..EExtended strand (participates in β ladder)trans-130152.1172.900000109.7L54 L55 Y57L54-A111 CarbonylContact C-O 3.57Å; L54-A111 WeakPolarHBondContact CA-O 3.37Å; L55-A111 PolarHBondContact N-O 2.67Å; L55-A111 PolarHBondContact O-N 3.42Å; Y57-A111 HydrophobicContact CE2-CB 4.33Å
112V96.3Very high96.3Very high31 Ų3158.3 Ų58.319%0.18836%0.362CS..EExtended strand (participates in β ladder)trans-125.7139177.4-179.20000108.4V25 Y46 V48 F51 S53 L54V25-V112 HydrophobicContact CG2-CB 4.18Å; V25-V112 HydrophobicContact CG2-CG2 3.84Å; Y46-V112 HydrophobicContact CD1-CG2 4.22Å; Y46-V112 HydrophobicContact CD2-CG1 4.43Å; Y46-V112 HydrophobicContact CG-CG2 3.97Å; V48-V112 HydrophobicContact CB-CG1 4.39Å; V48-V112 HydrophobicContact CG1-CB 4.31Å; V48-V112 HydrophobicContact CG1-CG1 3.87Å; V48-V112 HydrophobicContact CG2-CG1 3.67Å; F51-V112 HydrophobicContact CD2-CG1 3.49Å; F51-V112 VanDerWaalsContact CD2-CG1 3.49Å; F51-V112 HydrophobicContact CE2-CG1 3.73Å; S53-V112 WeakPolarHBondContact O-CA 3.2Å; L54-V112 HydrophobicContact CD1-CG2 4.07Å; L54-V112 HydrophobicContact CG-CG2 4.25Å
113E91.6Very high96.4Very high121 Ų12153.5 Ų53.557%0.56533%0.333SS*.  trans-118.40175.5-68.1178.3168.300111.3F51 R52 S53 L55F51-E113 CarbonylContact C-O 3.56Å; R52-E113 WeakPolarHBondContact CA-O 3.33Å; R52-E113 HydrophobicContact CB-CB 4.39Å; R52-E113 WeakPolarHBondContact CB-O 3.48Å; R52-E113 PolarHBondContact N-O 2.92Å; S53-E113 PolarHBondContact N-O 2.82Å; S53-E113 PolarHBondContact O-N 2.02Å; S53-E113 PolarHBondContact OG-OE2 2.74Å; L55-E113 HydrophobicContact CD1-CG 3.72Å

Retrieved 113 of 113 residues in 133.2 ms (Link to these results)