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T cell receptor alpha variable 12-2

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 A0A075B6T6, Species HUMAN (Homo sapiens, Human), Gene TRAV12-2, 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
1M62.3Low84.6Confident186 Ų186115 Ų11592%0.91658%0.584SS**  0-490-67.217471.500114.1L4 R5M1-L4 PolarHBondContact O-N 3.39Å; M1-R5 PolarHBondContact O-N 3.08Å
2K73.1Confident85Confident185 Ų185120.3 Ų120.380%0.80459%0.592SS**Hα-helixtrans-59.4-47.8-179.8-67.4-178.2-180179.70113.5L4 R5 V6K2-L4 PolarHBondContact O-N 3.48Å; K2-R5 PolarHBondContact O-N 3.48Å; K2-V6 WeakPolarHBondContact O-CG2 3.28Å; K2-V6 PolarHBondContact O-N 3.42Å; K2-V6 VanDerWaalsContact O-N 3.16Å
3S81Confident85.3Confident86 Ų86119.5 Ų119.560%0.60159%0.59SS**Hα-helixtrans-60.4-43.3178.5178.20000112.9R5 V6 L7S3-R5 VanDerWaalsContact C-N 3.34Å; S3-R5 PolarHBondContact O-N 2.82Å; S3-V6 PolarHBondContact O-N 3.4Å; S3-V6 VanDerWaalsContact O-N 3.16Å; S3-L7 WeakPolarHBondContact O-CG 3.28Å; S3-L7 PolarHBondContact O-N 3.04Å
4L88.1Confident85.4Confident112 Ų112119.2 Ų119.259%0.58659%0.587SS**Hα-helixtrans-60.7-40.6176.3-174.863.8000112.5M1 K2 V6 L7 L8M1-L4 PolarHBondContact O-N 3.39Å; K2-L4 PolarHBondContact O-N 3.48Å; L4-V6 PolarHBondContact O-N 2.85Å; L4-L7 PolarHBondContact O-N 3.22Å; L4-L8 HydrophobicContact CG-CD1 4.27Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.31Å; L4-L8 PolarHBondContact O-N 2.97Å
5R86.1Confident85.3Confident177 Ų177118 Ų11867%0.66858%0.583SS**Hα-helixtrans-63-40.8175.6-71.5-174.6179-172.4-0.5112.1M1 K2 S3 L8 V9M1-R5 PolarHBondContact O-N 3.08Å; K2-R5 PolarHBondContact O-N 3.48Å; S3-R5 VanDerWaalsContact C-N 3.34Å; S3-R5 PolarHBondContact O-N 2.82Å; R5-L8 PolarHBondContact O-N 3.29Å; R5-V9 WeakPolarHBondContact O-CG2 3.24Å; R5-V9 PolarHBondContact O-N 3.01Å
6V89.3Confident85.2Confident86 Ų86114.8 Ų114.852%0.52158%0.576SS.*Hα-helixtrans-65.5-45.2177.7175.90000111.1K2 S3 L4 L8 V9 I10K2-V6 WeakPolarHBondContact O-CG2 3.28Å; K2-V6 PolarHBondContact O-N 3.42Å; K2-V6 VanDerWaalsContact O-N 3.16Å; S3-V6 PolarHBondContact O-N 3.4Å; S3-V6 VanDerWaalsContact O-N 3.16Å; L4-V6 PolarHBondContact O-N 2.85Å; V6-L8 VanDerWaalsContact C-N 3.33Å; V6-L8 PolarHBondContact O-N 2.78Å; V6-V9 PolarHBondContact O-N 3.47Å; V6-I10 HydrophobicContact CG1-CD1 3.86Å; V6-I10 HydrophobicContact CG1-CG1 4.47Å; V6-I10 WeakPolarHBondContact O-CG1 3.44Å; V6-I10 PolarHBondContact O-N 2.76Å
7L91Very high84.9Confident104 Ų104118.8 Ų118.855%0.54558%0.583SS.*Hα-helixtrans-61.3-41.7177.3-70.7169000112.1S3 L4 I10 L11S3-L7 WeakPolarHBondContact O-CG 3.28Å; S3-L7 PolarHBondContact O-N 3.04Å; L4-L7 PolarHBondContact O-N 3.22Å; L7-I10 PolarHBondContact O-N 3.45Å; L7-L11 WeakPolarHBondContact O-CB 3.4Å; L7-L11 PolarHBondContact O-N 2.96Å
8L90.9Very high84.6Confident81 Ų81118.3 Ų118.342%0.42459%0.587SS.*Hα-helixtrans-59.2-49.8173.8-72168.4000110.4L4 R5 V6 I10 L11 W12L4-L8 HydrophobicContact CG-CD1 4.27Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.31Å; L4-L8 PolarHBondContact O-N 2.97Å; R5-L8 PolarHBondContact O-N 3.29Å; V6-L8 VanDerWaalsContact C-N 3.33Å; V6-L8 PolarHBondContact O-N 2.78Å; L8-I10 VanDerWaalsContact C-N 3.34Å; L8-I10 PolarHBondContact O-N 3.22Å; L8-L11 WeakPolarHBondContact O-CB 3.43Å; L8-L11 PolarHBondContact O-N 2.95Å; L8-L11 VanDerWaalsContact O-N 3.12Å; L8-W12 PolarHBondContact O-N 3.3Å
9V90.2Very high83.9Confident83 Ų83122.8 Ų122.850%0.50360%0.597SS.*Hα-helixtrans-58.5-43.7179.1171.90000112.1R5 V6 L11 W12 L13R5-V9 WeakPolarHBondContact O-CG2 3.24Å; R5-V9 PolarHBondContact O-N 3.01Å; V6-V9 PolarHBondContact O-N 3.47Å; V9-L11 VanDerWaalsContact C-N 3.34Å; V9-L11 PolarHBondContact O-N 3.27Å; V9-W12 PolarHBondContact O-N 3.22Å; V9-L13 HydrophobicContact CG1-CD1 4.01Å; V9-L13 HydrophobicContact CG1-CG 4.46Å; V9-L13 VanDerWaalsContact O-CG 3.29Å; V9-L13 WeakPolarHBondContact O-CG 3.43Å; V9-L13 PolarHBondContact O-N 3.4Å
10I89.3Confident83.4Confident76 Ų76121.3 Ų121.339%0.3960%0.599SS.*Hα-helixtrans-62.3-43.6176.1-65.8166.5000110.5V6 L7 L8 W12 L13 Q14V6-I10 HydrophobicContact CG1-CD1 3.86Å; V6-I10 HydrophobicContact CG1-CG1 4.47Å; V6-I10 WeakPolarHBondContact O-CG1 3.44Å; V6-I10 PolarHBondContact O-N 2.76Å; L7-I10 PolarHBondContact O-N 3.45Å; L8-I10 VanDerWaalsContact C-N 3.34Å; L8-I10 PolarHBondContact O-N 3.22Å; I10-W12 PolarHBondContact O-N 2.87Å; I10-L13 PolarHBondContact O-N 2.99Å; I10-Q14 HydrophobicContact CG2-CG 4.42Å; I10-Q14 WeakPolarHBondContact O-CG 3.35Å; I10-Q14 PolarHBondContact O-N 2.7Å
11L89.4Confident82.8Confident89 Ų89121.4 Ų121.447%0.46660%0.598SS.*Hα-helixtrans-61.5-43.2177.1-17369.8000111.5L7 L8 V9 L13 Q14 L15L7-L11 WeakPolarHBondContact O-CB 3.4Å; L7-L11 PolarHBondContact O-N 2.96Å; L8-L11 WeakPolarHBondContact O-CB 3.43Å; L8-L11 PolarHBondContact O-N 2.95Å; L8-L11 VanDerWaalsContact O-N 3.12Å; V9-L11 VanDerWaalsContact C-N 3.34Å; V9-L11 PolarHBondContact O-N 3.27Å; L11-L13 PolarHBondContact O-N 3.03Å; L11-Q14 PolarHBondContact O-N 2.74Å; L11-L15 HydrophobicContact CG-CD1 4.12Å; L11-L15 WeakPolarHBondContact O-CB 3.28Å; L11-L15 VanDerWaalsContact O-CG 3.26Å; L11-L15 WeakPolarHBondContact O-CG 3.33Å; L11-L15 PolarHBondContact O-N 3.34Å
12W89.5Confident83.2Confident179 Ų179119.5 Ų119.568%0.67859%0.587SS**Hα-helixtrans-61.2-42.6174.8-69.5112.2000112.1L8 V9 I10 L15 S16L8-W12 PolarHBondContact O-N 3.3Å; V9-W12 PolarHBondContact O-N 3.22Å; I10-W12 PolarHBondContact O-N 2.87Å; W12-L15 PolarHBondContact O-N 2.72Å; W12-S16 PolarHBondContact O-N 2.92Å; W12-S16 PolarHBondContact O-OG 2.89Å
13L88.8Confident83.2Confident109 Ų109114.3 Ų114.357%0.57157%0.565SS**Hα-helixtrans-65.2-38.6176.8-71.9169000111.9V9 I10 L11 S16 W17V9-L13 HydrophobicContact CG1-CD1 4.01Å; V9-L13 HydrophobicContact CG1-CG 4.46Å; V9-L13 VanDerWaalsContact O-CG 3.29Å; V9-L13 WeakPolarHBondContact O-CG 3.43Å; V9-L13 PolarHBondContact O-N 3.4Å; I10-L13 PolarHBondContact O-N 2.99Å; L11-L13 PolarHBondContact O-N 3.03Å; L13-S16 PolarHBondContact O-OG 2.93Å; L13-W17 WeakPolarHBondContact O-CB 3.26Å; L13-W17 PolarHBondContact O-N 3.12Å; L13-W17 VanDerWaalsContact O-N 3.13Å
14Q87Confident83.5Confident116 Ų116116.3 Ų116.354%0.54256%0.564SS.*Hα-helixtrans-68.1-43.1176.4-73177.9-25.100111.6I10 L11 W17 V18I10-Q14 HydrophobicContact CG2-CG 4.42Å; I10-Q14 WeakPolarHBondContact O-CG 3.35Å; I10-Q14 PolarHBondContact O-N 2.7Å; L11-Q14 PolarHBondContact O-N 2.74Å; Q14-W17 PolarHBondContact O-N 2.74Å; Q14-V18 WeakPolarHBondContact O-CG2 3.26Å; Q14-V18 PolarHBondContact O-N 2.72Å
15L84.4Confident83.8Confident101 Ų101113.2 Ų113.253%0.52955%0.55SS.*Hα-helixtrans-63.7-41.7178.2-72.4169.2000112.1L11 W12 W17 V18 W19L11-L15 HydrophobicContact CG-CD1 4.12Å; L11-L15 WeakPolarHBondContact O-CB 3.28Å; L11-L15 VanDerWaalsContact O-CG 3.26Å; L11-L15 WeakPolarHBondContact O-CG 3.33Å; L11-L15 PolarHBondContact O-N 3.34Å; W12-L15 PolarHBondContact O-N 2.72Å; L15-W17 VanDerWaalsContact C-N 3.34Å; L15-V18 PolarHBondContact O-N 2.87Å; L15-W19 PolarHBondContact O-N 3.09Å
16S83.5Confident84.3Confident67 Ų67111.3 Ų111.347%0.46955%0.549SS..Hα-helixtrans-66.5-37.2176.664.90000112.2W12 L13 W19 S20W12-S16 PolarHBondContact O-N 2.92Å; W12-S16 PolarHBondContact O-OG 2.89Å; L13-S16 PolarHBondContact O-OG 2.93Å; S16-W19 PolarHBondContact O-N 3.34Å; S16-S20 PolarHBondContact O-N 2.68Å; S16-S20 VanDerWaalsContact O-N 3.16Å
17W79.4Confident84.6Confident183 Ų183110 Ų11069%0.69354%0.537SS*.Hα-helixtrans-66.3-41.6178-141.275.7000112.4L13 Q14 L15 S20L13-W17 WeakPolarHBondContact O-CB 3.26Å; L13-W17 PolarHBondContact O-N 3.12Å; L13-W17 VanDerWaalsContact O-N 3.13Å; Q14-W17 PolarHBondContact O-N 2.74Å; L15-W17 VanDerWaalsContact C-N 3.34Å; W17-S20 WeakPolarHBondContact O-CB 3.46Å; W17-S20 PolarHBondContact O-N 2.95Å
18V80.1Confident84.5Confident109 Ų109111.6 Ų111.666%0.66155%0.546SS*.Hα-helixtrans-62.9-43.9176.7170.60000111.1Q14 L15 S20 Q21Q14-V18 WeakPolarHBondContact O-CG2 3.26Å; Q14-V18 PolarHBondContact O-N 2.72Å; L15-V18 PolarHBondContact O-N 2.87Å; V18-S20 VanDerWaalsContact C-N 3.26Å; V18-S20 PolarHBondContact O-N 2.78Å; V18-Q21 PolarHBondContact O-N 2.84Å
19W71.8Confident83.9Confident204 Ų204113.9 Ų113.977%0.77357%0.569SS**Hα-helixtrans-62.4-36178.7-163.5-7.1000111.9L15 S16 Q21 Q22L15-W19 PolarHBondContact O-N 3.09Å; S16-W19 PolarHBondContact O-N 3.34Å; W19-Q21 PolarHBondContact O-N 2.92Å; W19-Q21 VanDerWaalsContact O-N 3.12Å; W19-Q22 PolarHBondContact O-N 2.84Å
20S72.4Confident83.9Confident92 Ų92111.6 Ų111.664%0.64356%0.562SS**THydrogen-bonded Turntrans-64.7-14.6178.7-1760000114.8S16 W17 V18S16-S20 PolarHBondContact O-N 2.68Å; S16-S20 VanDerWaalsContact O-N 3.16Å; W17-S20 WeakPolarHBondContact O-CB 3.46Å; W17-S20 PolarHBondContact O-N 2.95Å; V18-S20 VanDerWaalsContact C-N 3.26Å; V18-S20 PolarHBondContact O-N 2.78Å
21Q70.6Confident84Confident124 Ų124114.3 Ų114.358%0.57958%0.584SS**THydrogen-bonded Turntrans-99.94.8-174.9-62.8-63.5-46.900113.9V18 W19 K23V18-Q21 PolarHBondContact O-N 2.84Å; W19-Q21 PolarHBondContact O-N 2.92Å; W19-Q21 VanDerWaalsContact O-N 3.12Å; Q21-K23 PolarHBondContact O-N 3.47Å
22Q70.7Confident84.2Confident146 Ų146114.7 Ų114.768%0.68259%0.586SS**PPolyproline II helixtrans-67.8123.8179.4-174.3170.1-22.500110.5W19 E24W19-Q22 PolarHBondContact O-N 2.84Å; Q22-E24 PolarHBondContact O-N 2.93Å
23K73.5Confident84.5Confident77 Ų77111.7 Ų111.734%0.33559%0.593SS.*PPolyproline II helixtrans-67.4121.5168.4-64.1-170-174.6-145.90108.4Q21 D48 V112 N113Q21-K23 PolarHBondContact O-N 3.47Å; K23-D48 HydrophobicContact CD-CB 4.4Å; K23-D48 WeakPolarHBondContact CD-OD2 3.41Å; K23-D48 WeakPolarHBondContact CE-OD2 3.34Å; K23-D48 HydrophobicContact CG-CB 4.22Å; K23-D48 IonicContact NZ-OD2 2.74Å; K23-D48 PolarHBondContact NZ-OD2 3.38Å; K23-V112 HydrophobicContact CB-CG2 4.13Å; K23-V112 HydrophobicContact CD-CG2 4.36Å; K23-N113 PolarHBondContact NZ-OXT 3.48Å
24E87.1Confident84.9Confident127 Ų127108.9 Ų108.959%0.59358%0.58SS**PPolyproline II helixtrans-102.9132.8-177.3-170.5172-169.900109.8Q22 Y46 S47Q22-E24 PolarHBondContact O-N 2.93Å; E24-Y46 WeakPolarHBondContact O-CA 3.45Å; E24-S47 PolarHBondContact N-OG 3.16Å; E24-S47 PolarHBondContact O-N 3.48Å; E24-S47 PolarHBondContact O-OG 3.31Å
25V95.1Very high85.4Confident48 Ų48107.9 Ų107.929%0.29158%0.583SS.*EExtended strand (participates in β ladder)trans-116.1145.9167.2-64.70000108.5T45 V112V25-T45 CarbonylContact C-O 3.59Å; V25-T45 VanDerWaalsContact CA-O 3.22Å; V25-T45 WeakPolarHBondContact CA-O 3.22Å; V25-V112 HydrophobicContact CG1-CB 4.25Å; V25-V112 HydrophobicContact CG1-CG1 3.68Å; V25-V112 HydrophobicContact CG1-CG2 3.67Å
26E95.6Very high86.1Confident137 Ų137110.4 Ų110.464%0.6459%0.593SS**EExtended strand (participates in β ladder)trans-123.8129177.2-175.9-178.9-175.200109.4C44 T45E26-C44 WeakPolarHBondContact O-CA 2.99Å; E26-T45 WeakPolarHBondContact CB-OG1 3.26Å; E26-T45 PolarHBondContact N-O 3.01Å; E26-T45 PolarHBondContact O-N 3.38Å; E26-T45 PolarHBondContact O-OG1 3.44Å
27Q96Very high86.8Confident59 Ų59109.2 Ų109.228%0.27659%0.591SS.*EExtended strand (participates in β ladder)trans-127.6151.4177.6-67.9-175.7-106.400109.3S29 C44 Y108 C110Q27-S29 PolarHBondContact O-N 2.89Å; Q27-C44 HydrophobicContact CG-CB 3.96Å; Q27-Y108 PolarHBondContact NE2-O 2.74Å; Q27-C110 HydrophobicContact CG-CB 4.5Å; Q27-C110 WeakPolarHBondContact CG-SG 3.4Å; Q27-C110 PolarHBondContact OE1-SG 2.85Å
28N89.2Confident87.7Confident137 Ų137102.1 Ų102.173%0.73357%0.572SS**  trans-62.5122.3168.1-178.567.5000109.9G30N28-G30 PolarHBondContact ND2-N 2.03Å; N28-G30 PolarHBondContact ND2-O 3.06Å
29S79Confident88.6Confident129 Ų129102 Ų10290%0.90257%0.566SS**  trans-84-8.9-175.258.10000114.3Q27Q27-S29 PolarHBondContact O-N 2.89Å
30G89.1Confident89.8Confident34 Ų3492.7 Ų92.735%0.35153%0.533SS..SBendtrans-79151.4-178.300000113.3N28N28-G30 PolarHBondContact ND2-N 2.03Å; N28-G30 PolarHBondContact ND2-O 3.06Å
31P91.7Very high91Very high133 Ų13391 Ų9186%0.86452%0.521SS*.  trans-61.6140.1171.528.3-34.4000110.3
32L94.2Very high92.3Very high97 Ų9786.7 Ų86.751%0.50850%0.502SS..  trans-107.8124174.8-179.766000108.8V34L32-V34 HydrophobicContact CD1-CG2 4.26Å; L32-V34 HydrophobicContact CD2-CG2 3.82Å; L32-V34 HydrophobicContact CG-CG2 3.67Å
33S96.4Very high93.6Very high117 Ų11784.3 Ų84.382%0.81849%0.494SS*.  trans-106.8125.6171.2-650000109.3
34V96.6Very high94.7Very high49 Ų4980.6 Ų80.630%0.29748%0.478SS..  trans-126.9131.9-176.4-1740000108.5L32 A38 A40L32-V34 HydrophobicContact CD1-CG2 4.26Å; L32-V34 HydrophobicContact CD2-CG2 3.82Å; L32-V34 HydrophobicContact CG-CG2 3.67Å; V34-A38 HydrophobicContact CG1-CB 3.88Å; V34-A40 HydrophobicContact CB-CB 4.34Å; V34-A40 HydrophobicContact CG1-CB 4.17Å; V34-A40 HydrophobicContact CG2-CB 3.76Å
35P98Very high95.2Very high95 Ų9577.4 Ų77.462%0.61747%0.467SS*.  trans-59.2146.6173.2-22.833.5000111.8G37 A38P35-G37 PolarHBondContact O-N 2.98Å; P35-A38 HydrophobicContact CB-CB 4.14Å; P35-A38 HydrophobicContact CG-CB 4.42Å; P35-A38 VanDerWaalsContact O-CB 3.28Å; P35-A38 WeakPolarHBondContact O-CB 3.43Å; P35-A38 PolarHBondContact O-N 3Å; P35-A38 VanDerWaalsContact O-N 3.08Å
36E98Very high95.3Very high154 Ų15475.6 Ų75.672%0.7246%0.455SS*.THydrogen-bonded Turntrans-56.9138.5172.3-171172.7175.400110.6A38 S100E36-A38 PolarHBondContact O-N 2.86Å; E36-S100 CarbonylContact C-O 3.47Å; E36-S100 VanDerWaalsContact CA-O 3.28Å; E36-S100 WeakPolarHBondContact CA-O 3.34Å
37G98.3Very high95.2Very high42 Ų4272.4 Ų72.443%0.43345%0.447SS..THydrogen-bonded Turntrans77.7-14.3-175.100000115.2P35 S100P35-G37 PolarHBondContact O-N 2.98Å; G37-S100 PolarHBondContact N-O 3.3Å
38A98.5Very high95Very high35 Ų3572.1 Ų72.129%0.28945%0.448SS..SBendtrans-77.4172.1177.500000112.1V34 P35 E36 S100V34-A38 HydrophobicContact CG1-CB 3.88Å; P35-A38 HydrophobicContact CB-CB 4.14Å; P35-A38 HydrophobicContact CG-CB 4.42Å; P35-A38 VanDerWaalsContact O-CB 3.28Å; P35-A38 WeakPolarHBondContact O-CB 3.43Å; P35-A38 PolarHBondContact O-N 3Å; P35-A38 VanDerWaalsContact O-N 3.08Å; E36-A38 PolarHBondContact O-N 2.86Å; A38-S100 VanDerWaalsContact O-CB 3.26Å; A38-S100 WeakPolarHBondContact O-CB 3.21Å; A38-S100 PolarHBondContact O-N 2.86Å; A38-S100 PolarHBondContact O-OG 3.48Å
39I98.4Very high95.1Very high105 Ų10575.1 Ų75.154%0.53845%0.449SS..PPolyproline II helixtrans-92.6117.7176.7-56.7176.6000108.9L96 I97 R98I39-L96 HydrophobicContact CG2-CB 4.2Å; I39-I97 CarbonylContact C-O 3.53Å; I39-I97 WeakPolarHBondContact CA-O 3.3Å; I39-R98 HydrophobicContact CD1-CG 4.44Å; I39-R98 HydrophobicContact CG1-CG 4.32Å
40A97.8Very high95.8Very high10 Ų1071 Ų718%0.08343%0.426CS..EExtended strand (participates in β ladder)trans-80.1138.816800000109.7V34 L96 I97 S100V34-A40 HydrophobicContact CB-CB 4.34Å; V34-A40 HydrophobicContact CG1-CB 4.17Å; V34-A40 HydrophobicContact CG2-CB 3.76Å; A40-L96 CarbonylContact O-C 3.52Å; A40-L96 VanDerWaalsContact O-CA 3.28Å; A40-L96 WeakPolarHBondContact O-CA 3.48Å; A40-I97 HydrophobicContact CB-CB 4.12Å; A40-I97 HydrophobicContact CB-CD1 4.5Å; A40-I97 HydrophobicContact CB-CG1 4.43Å; A40-I97 PolarHBondContact N-O 2.92Å; A40-I97 PolarHBondContact O-N 3.33Å; A40-S100 PolarHBondContact N-OG 2.84Å
41S97.7Very high96Very high57 Ų5769.3 Ų69.340%0.39941%0.41SS..EExtended strand (participates in β ladder)trans-127.3119.6178.1-175.80000110.2L96S41-L96 WeakPolarHBondContact OG-CD2 3.37Å
42L98Very high96.1Very high33 Ų3367.8 Ų67.817%0.17339%0.391CS..EExtended strand (participates in β ladder)trans-113.7127.5176-65139.7000108.1W56 S94 L95 I97 Y108L42-W56 HydrophobicContact CB-CH2 3.74Å; L42-W56 HydrophobicContact CB-CZ2 4.49Å; L42-W56 HydrophobicContact CB-CZ3 3.99Å; L42-S94 CarbonylContact O-C 3.58Å; L42-S94 WeakPolarHBondContact O-CA 3.32Å; L42-S94 WeakPolarHBondContact O-CB 3.39Å; L42-L95 HydrophobicContact CB-CB 4.31Å; L42-L95 HydrophobicContact CD1-CB 4.46Å; L42-L95 HydrophobicContact CD1-CD2 3.97Å; L42-L95 HydrophobicContact CD1-CG 4.47Å; L42-L95 PolarHBondContact N-O 3.24Å; L42-L95 PolarHBondContact O-N 3.3Å; L42-I97 HydrophobicContact CD1-CD1 4.17Å; L42-Y108 HydrophobicContact CD1-CD1 4.09Å; L42-Y108 HydrophobicContact CD1-CD2 3.95Å; L42-Y108 HydrophobicContact CD1-CG 3.69Å
43N97.1Very high96.3Very high95 Ų9564.6 Ų64.651%0.50838%0.377SS..EExtended strand (participates in β ladder)trans-111.4141.7-179.1-65.6-28.2000110.3S94N43-S94 WeakPolarHBondContact OD1-CB 3.34Å; N43-S94 PolarHBondContact OD1-OG 3.19Å
44C97.9Very high96.3Very high0 Ų059 Ų590%034%0.338CS..EExtended strand (participates in β ladder)trans-136.3126.3173.7171.80000109.3E26 Q27 W56 Y92 V93 C110E26-C44 WeakPolarHBondContact O-CA 2.99Å; Q27-C44 HydrophobicContact CG-CB 3.96Å; C44-W56 HydrophobicContact CB-CH2 3.87Å; C44-W56 HydrophobicContact CB-CZ2 3.78Å; C44-Y92 CarbonylContact O-C 3.56Å; C44-Y92 VanDerWaalsContact O-CA 3.27Å; C44-Y92 WeakPolarHBondContact O-CA 3.14Å; C44-V93 WeakPolarHBondContact CA-O 3.37Å; C44-V93 HydrophobicContact CB-CG1 3.89Å; C44-V93 WeakPolarHBondContact CB-O 3.47Å; C44-V93 PolarHBondContact N-O 3.05Å; C44-V93 PolarHBondContact O-N 3.44Å; C44-V93 VanDerWaalsContact O-O 3.08Å; C44-C110 HydrophobicContact CB-CB 3.45Å; C44-C110 VanDerWaalsContact CB-CB 3.45Å; C44-C110 WeakPolarHBondContact CB-SG 3.34Å; C44-C110 WeakPolarHBondContact SG-CB 3.39Å; C44-C110 CovalentContact SG-SG 2.03Å; C44-C110 PolarHBondContact SG-SG 2.76Å
45T97.4Very high96.4Very high59 Ų5958.7 Ų58.736%0.36233%0.332SS..EExtended strand (participates in β ladder)trans-103.5159.4171.253.50000109.8V25 E26 Q91V25-T45 CarbonylContact C-O 3.59Å; V25-T45 VanDerWaalsContact CA-O 3.22Å; V25-T45 WeakPolarHBondContact CA-O 3.22Å; E26-T45 WeakPolarHBondContact CB-OG1 3.26Å; E26-T45 PolarHBondContact N-O 3.01Å; E26-T45 PolarHBondContact O-N 3.38Å; E26-T45 PolarHBondContact O-OG1 3.44Å; T45-Q91 VanDerWaalsContact CA-O 3.32Å; T45-Q91 WeakPolarHBondContact CA-O 3.27Å
46Y95.7Very high96.4Very high11 Ų1154.2 Ų54.24%0.04330%0.303CS..EExtended strand (participates in β ladder)trans-142.3145.6-179.163.2-87.8000112E24 D48 F54 L86 K88 Q91 V112E24-Y46 WeakPolarHBondContact O-CA 3.45Å; Y46-D48 VanDerWaalsContact CD2-O 3.28Å; Y46-D48 WeakPolarHBondContact CD2-O 3.33Å; Y46-D48 WeakPolarHBondContact CE2-O 3.27Å; Y46-F54 HydrophobicContact CD1-CD1 4.27Å; Y46-F54 AromaticContact CD1-CE1 3.58Å; Y46-F54 HydrophobicContact CD1-CE1 3.58Å; Y46-F54 HydrophobicContact CD2-CE1 4.15Å; Y46-F54 HydrophobicContact CE1-CD1 4.17Å; Y46-F54 AromaticContact CE1-CE1 3.29Å; Y46-F54 HydrophobicContact CE1-CE1 3.29Å; Y46-F54 AromaticContact CE1-CZ 3.87Å; Y46-F54 HydrophobicContact CE1-CZ 3.87Å; Y46-F54 AromaticContact CE2-CE1 3.9Å; Y46-F54 HydrophobicContact CE2-CE1 3.9Å; Y46-F54 HydrophobicContact CE2-CZ 4.02Å; Y46-F54 AromaticContact CG-CE1 4Å; Y46-F54 HydrophobicContact CG-CE1 4Å; Y46-F54 AromaticContact CZ-CE1 3.46Å; Y46-F54 VanDerWaalsContact CZ-CE1 3.46Å; Y46-F54 AromaticContact CZ-CZ 3.58Å; Y46-L86 HydrophobicContact CE1-CD1 4.44Å; Y46-K88 WeakPolarHBondContact OH-CA 3.46Å; Y46-Q91 VanDerWaalsContact CD1-C 3.49Å; Y46-Q91 HydrophobicContact CD1-CB 4.36Å; Y46-Q91 WeakPolarHBondContact CD1-O 3.3Å; Y46-Q91 HydrophobicContact CD2-CB 4.38Å; Y46-Q91 VanDerWaalsContact CE1-CA 3.43Å; Y46-Q91 HydrophobicContact CE1-CB 4.08Å; Y46-Q91 WeakPolarHBondContact CE1-O 3.43Å; Y46-Q91 HydrophobicContact CE2-CB 4.09Å; Y46-Q91 HydrophobicContact CE2-CG 4.14Å; Y46-Q91 PolarHBondContact N-O 3.04Å; Y46-Q91 WeakPolarHBondContact O-CB 3.4Å; Y46-Q91 PolarHBondContact O-NE2 3.49Å; Y46-V112 HydrophobicContact CG-CG1 4.29Å
47S93.5Very high96.4Very high69 Ų6950.3 Ų50.348%0.48328%0.282SS..SBendtrans-84.9-36.2-174.359.40000113.7E24 R49 Q91E24-S47 PolarHBondContact N-OG 3.16Å; E24-S47 PolarHBondContact O-N 3.48Å; E24-S47 PolarHBondContact O-OG 3.31Å; S47-R49 PolarHBondContact O-N 3.24Å; S47-Q91 PolarHBondContact O-NE2 3.31Å
48D92.4Very high96.4Very high53 Ų5350.2 Ų50.228%0.28327%0.269SS..  trans-83.3104.4-175.6176.621.3000112.8K23 Y46 G50 S51K23-D48 HydrophobicContact CD-CB 4.4Å; K23-D48 WeakPolarHBondContact CD-OD2 3.41Å; K23-D48 WeakPolarHBondContact CE-OD2 3.34Å; K23-D48 HydrophobicContact CG-CB 4.22Å; K23-D48 IonicContact NZ-OD2 2.74Å; K23-D48 PolarHBondContact NZ-OD2 3.38Å; Y46-D48 VanDerWaalsContact CD2-O 3.28Å; Y46-D48 WeakPolarHBondContact CD2-O 3.33Å; Y46-D48 WeakPolarHBondContact CE2-O 3.27Å; D48-G50 PolarHBondContact O-N 3.21Å; D48-G50 WeakPolarHBondContact OD1-CA 3.46Å; D48-G50 PolarHBondContact OD1-N 3.44Å; D48-S51 VanDerWaalsContact O-CB 3.26Å; D48-S51 WeakPolarHBondContact O-CB 3.35Å; D48-S51 PolarHBondContact O-N 3.16Å; D48-S51 VanDerWaalsContact O-N 3.08Å; D48-S51 PolarHBondContact O-OG 3.5Å; D48-S51 PolarHBondContact OD2-OG 3.46Å
49R91.9Very high96.4Very high200 Ų20051.4 Ų51.476%0.75527%0.269SS*.THydrogen-bonded Turntrans-60.9-20.2174-69.6-176.7-178.8163.51.5114.3S47 S51 Q91S47-R49 PolarHBondContact O-N 3.24Å; R49-S51 VanDerWaalsContact C-N 3.26Å; R49-Q91 VanDerWaalsContact CG-CD 3.48Å; R49-Q91 HydrophobicContact CG-CG 4.2Å
50G92.6Very high96.4Very high42 Ų4250.3 Ų50.343%0.43326%0.258SS..THydrogen-bonded Turntrans-73.6-15.6175.300000113.7D48 Q52D48-G50 PolarHBondContact O-N 3.21Å; D48-G50 WeakPolarHBondContact OD1-CA 3.46Å; D48-G50 PolarHBondContact OD1-N 3.44Å; G50-Q52 WeakPolarHBondContact O-CG 3.48Å; G50-Q52 PolarHBondContact O-N 3.44Å; G50-Q52 PolarHBondContact O-NE2 2.84Å
51S94Very high96.3Very high0 Ų055.8 Ų55.80%030%0.296CS..  trans-58.6132.8-179.6-54.60000111.8D48 R49D48-S51 VanDerWaalsContact O-CB 3.26Å; D48-S51 WeakPolarHBondContact O-CB 3.35Å; D48-S51 PolarHBondContact O-N 3.16Å; D48-S51 VanDerWaalsContact O-N 3.08Å; D48-S51 PolarHBondContact O-OG 3.5Å; D48-S51 PolarHBondContact OD2-OG 3.46Å; R49-S51 VanDerWaalsContact C-N 3.26Å
52Q94.7Very high96.3Very high101 Ų10157 Ų5747%0.47232%0.317SS..  trans-118.9-23.5-176.2-60.6-54.3-29.400113.4G50 Y72 N113G50-Q52 WeakPolarHBondContact O-CG 3.48Å; G50-Q52 PolarHBondContact O-N 3.44Å; G50-Q52 PolarHBondContact O-NE2 2.84Å; Q52-Y72 VanDerWaalsContact O-CA 3.25Å; Q52-Y72 WeakPolarHBondContact O-CA 3.43Å; Q52-Y72 VanDerWaalsContact O-CB 3.22Å; Q52-Y72 WeakPolarHBondContact O-CB 3.02Å; Q52-N113 PolarHBondContact N-O 3.04Å
53S96.7Very high96.3Very high29 Ų2962.1 Ų62.120%0.20334%0.338CS..  trans-120.1127.4-172.9-63.70000109.9V112 N113S53-V112 CarbonylContact O-C 3.58Å; S53-V112 VanDerWaalsContact O-CA 3.31Å; S53-V112 WeakPolarHBondContact O-CA 3.45Å; S53-N113 PolarHBondContact N-O 2.95Å; S53-N113 PolarHBondContact O-N 3.49Å
54F98Very high96.3Very high0 Ų062.2 Ų62.20%035%0.346CS..EExtended strand (participates in β ladder)trans-127.1134.3-175-55-96.5000109.1Y46 F70 I71 L86 V93 A111 V112Y46-F54 HydrophobicContact CD1-CD1 4.27Å; Y46-F54 AromaticContact CD1-CE1 3.58Å; Y46-F54 HydrophobicContact CD1-CE1 3.58Å; Y46-F54 HydrophobicContact CD2-CE1 4.15Å; Y46-F54 HydrophobicContact CE1-CD1 4.17Å; Y46-F54 AromaticContact CE1-CE1 3.29Å; Y46-F54 HydrophobicContact CE1-CE1 3.29Å; Y46-F54 AromaticContact CE1-CZ 3.87Å; Y46-F54 HydrophobicContact CE1-CZ 3.87Å; Y46-F54 AromaticContact CE2-CE1 3.9Å; Y46-F54 HydrophobicContact CE2-CE1 3.9Å; Y46-F54 HydrophobicContact CE2-CZ 4.02Å; Y46-F54 AromaticContact CG-CE1 4Å; Y46-F54 HydrophobicContact CG-CE1 4Å; Y46-F54 AromaticContact CZ-CE1 3.46Å; Y46-F54 VanDerWaalsContact CZ-CE1 3.46Å; Y46-F54 AromaticContact CZ-CZ 3.58Å; F54-F70 WeakPolarHBondContact O-CA 3.42Å; F54-I71 HydrophobicContact CB-CG2 3.8Å; F54-I71 PolarHBondContact N-O 2.97Å; F54-I71 PolarHBondContact O-N 3.19Å; F54-L86 HydrophobicContact CD1-CD1 3.98Å; F54-L86 HydrophobicContact CD2-CD1 3.72Å; F54-L86 HydrophobicContact CD2-CD2 3.45Å; F54-L86 VanDerWaalsContact CD2-CD2 3.45Å; F54-L86 HydrophobicContact CD2-CG 4.24Å; F54-L86 HydrophobicContact CE1-CD1 3.95Å; F54-L86 HydrophobicContact CE2-CD1 3.65Å; F54-L86 HydrophobicContact CE2-CD2 3.54Å; F54-L86 HydrophobicContact CE2-CG 4.26Å; F54-L86 HydrophobicContact CG-CD1 3.91Å; F54-L86 HydrophobicContact CG-CD2 4.3Å; F54-L86 HydrophobicContact CZ-CD1 3.78Å; F54-L86 HydrophobicContact CZ-CD2 4.46Å; F54-V93 HydrophobicContact CB-CB 4.39Å; F54-V93 HydrophobicContact CB-CG1 4.42Å; F54-V93 HydrophobicContact CB-CG2 4.01Å; F54-V93 HydrophobicContact CD1-CB 4.1Å; F54-V93 HydrophobicContact CD1-CG1 3.98Å; F54-V93 HydrophobicContact CG-CB 4.45Å; F54-V93 HydrophobicContact CG-CG2 4.49Å; F54-A111 WeakPolarHBondContact CA-O 3.42Å; F54-V112 HydrophobicContact CD1-CB 4.3Å; F54-V112 HydrophobicContact CD1-CG1 3.45Å; F54-V112 VanDerWaalsContact CD1-CG1 3.45Å; F54-V112 HydrophobicContact CE1-CB 4.34Å; F54-V112 HydrophobicContact CE1-CG1 3.69Å; F54-V112 HydrophobicContact CG-CG1 4.46Å
55F98.2Very high96.3Very high43 Ų4365.1 Ų65.119%0.18937%0.365CS..EExtended strand (participates in β ladder)trans-129.1141.5-171.6-52.2-90.8000109.7Y57 L67 M69 F70 C110 A111 N113F55-Y57 HydrophobicContact CB-CD2 4.28Å; F55-Y57 HydrophobicContact CB-CE2 3.56Å; F55-Y57 HydrophobicContact CG-CE2 4.41Å; F55-L67 HydrophobicContact CB-CD1 3.95Å; F55-L67 HydrophobicContact CD1-CD1 3.85Å; F55-L67 HydrophobicContact CG-CD1 4.39Å; F55-M69 WeakPolarHBondContact CA-O 3.13Å; F55-F70 HydrophobicContact CD1-CB 4.29Å; F55-F70 AromaticContact CD1-CD2 3.64Å; F55-F70 HydrophobicContact CD1-CD2 3.64Å; F55-F70 HydrophobicContact CD1-CE2 4.47Å; F55-F70 HydrophobicContact CD1-CG 4.37Å; F55-F70 AromaticContact CE1-CD2 3.29Å; F55-F70 HydrophobicContact CE1-CD2 3.29Å; F55-F70 AromaticContact CE1-CE2 3.76Å; F55-F70 HydrophobicContact CE1-CE2 3.76Å; F55-F70 HydrophobicContact CE1-CG 4.18Å; F55-F70 HydrophobicContact CG-CD2 4.47Å; F55-F70 AromaticContact CZ-CD2 3.88Å; F55-F70 HydrophobicContact CZ-CD2 3.88Å; F55-F70 AromaticContact CZ-CE2 3.91Å; F55-F70 HydrophobicContact CZ-CE2 3.91Å; F55-C110 CarbonylContact O-C 3.55Å; F55-C110 VanDerWaalsContact O-CA 3.3Å; F55-C110 WeakPolarHBondContact O-CA 3.25Å; F55-A111 HydrophobicContact CB-CB 4.34Å; F55-A111 HydrophobicContact CD2-CB 4.45Å; F55-A111 PolarHBondContact N-O 2.84Å; F55-A111 PolarHBondContact O-N 2.88Å; F55-N113 HydrophobicContact CE2-CB 4.14Å
56W98.5Very high96.4Very high0 Ų067 Ų670%037%0.37CS..EExtended strand (participates in β ladder)trans-117.5132.2164-74.595.5000109.7L42 C44 I68 M69 V93 L95 L109 C110L42-W56 HydrophobicContact CB-CH2 3.74Å; L42-W56 HydrophobicContact CB-CZ2 4.49Å; L42-W56 HydrophobicContact CB-CZ3 3.99Å; C44-W56 HydrophobicContact CB-CH2 3.87Å; C44-W56 HydrophobicContact CB-CZ2 3.78Å; W56-I68 HydrophobicContact CB-CD1 4.38Å; W56-I68 HydrophobicContact CB-CG1 4.06Å; W56-I68 WeakPolarHBondContact O-CG1 3.19Å; W56-I68 PolarHBondContact O-N 3.34Å; W56-M69 HydrophobicContact CB-CB 4.1Å; W56-M69 PolarHBondContact N-O 2.88Å; W56-M69 PolarHBondContact O-N 2.92Å; W56-V93 WeakPolarHBondContact CZ2-O 3.34Å; W56-L95 HydrophobicContact CB-CD2 4.17Å; W56-L95 HydrophobicContact CD2-CB 3.62Å; W56-L95 HydrophobicContact CD2-CD2 4.05Å; W56-L95 HydrophobicContact CD2-CG 4.36Å; W56-L95 VanDerWaalsContact CE2-CB 3.48Å; W56-L95 HydrophobicContact CE3-CB 4.11Å; W56-L95 HydrophobicContact CE3-CD2 4.08Å; W56-L95 HydrophobicContact CG-CB 3.94Å; W56-L95 HydrophobicContact CG-CD1 4.3Å; W56-L95 HydrophobicContact CG-CD2 4.11Å; W56-L95 HydrophobicContact CG-CG 4.36Å; W56-L95 HydrophobicContact CH2-CB 4.32Å; W56-L95 HydrophobicContact CZ2-CB 3.86Å; W56-L95 HydrophobicContact CZ3-CB 4.43Å; W56-L109 WeakPolarHBondContact CA-O 3.36Å; W56-C110 HydrophobicContact CD2-CB 4.19Å; W56-C110 HydrophobicContact CE3-CB 4.08Å; W56-C110 HydrophobicContact CH2-CB 4.01Å; W56-C110 HydrophobicContact CZ2-CB 4.11Å; W56-C110 HydrophobicContact CZ3-CB 4Å
57Y98.4Very high96.5Very high72 Ų7270.6 Ų70.628%0.28239%0.389SS..EExtended strand (participates in β ladder)trans-113.4145.9174.6-61.2-96.3000110.2F55 P65 E66 L67 Y108 L109 A111F55-Y57 HydrophobicContact CB-CD2 4.28Å; F55-Y57 HydrophobicContact CB-CE2 3.56Å; F55-Y57 HydrophobicContact CG-CE2 4.41Å; Y57-P65 HydrophobicContact CD1-CB 4.18Å; Y57-P65 HydrophobicContact CG-CB 4.35Å; Y57-E66 CarbonylContact C-O 3.53Å; Y57-E66 WeakPolarHBondContact CA-O 3.49Å; Y57-L67 HydrophobicContact CD1-CB 4.08Å; Y57-L67 HydrophobicContact CD1-CD1 4.41Å; Y57-L67 HydrophobicContact CE1-CB 3.84Å; Y57-L67 HydrophobicContact CE1-CD1 4Å; Y57-L67 HydrophobicContact CE2-CD1 4.38Å; Y57-Y108 CarbonylContact O-C 3.55Å; Y57-Y108 VanDerWaalsContact O-CA 3.3Å; Y57-Y108 WeakPolarHBondContact O-CA 3.22Å; Y57-L109 PolarHBondContact N-O 3.12Å; Y57-L109 PolarHBondContact O-N 2.79Å; Y57-A111 HydrophobicContact CE2-CB 4.07Å
58R98Very high96.7Very high40 Ų4068.3 Ų68.315%0.15137%0.372CS..EExtended strand (participates in β ladder)trans-110.1133.8168.6-178.1-178.560.1-166-5.3109.1Y60 E66 I68 A106 Y108R58-Y60 PolarHBondContact NE-OH 2.8Å; R58-Y60 PolarHBondContact NH1-OH 2.88Å; R58-Y60 VanDerWaalsContact NH1-OH 3.09Å; R58-E66 IonicContact CZ-OE2 3.39Å; R58-E66 PolarHBondContact N-O 2.82Å; R58-E66 IonicContact NE-OE2 3.12Å; R58-E66 IonicContact NH2-OE2 2.74Å; R58-E66 PolarHBondContact NH2-OE2 2.85Å; R58-E66 PolarHBondContact O-N 2.88Å; R58-I68 HydrophobicContact CB-CD1 4.15Å; R58-I68 HydrophobicContact CB-CG1 4.4Å; R58-I68 HydrophobicContact CB-CG2 3.66Å; R58-A106 HydrophobicContact CG-CB 3.62Å; R58-Y108 HydrophobicContact CB-CD1 4.24Å; R58-Y108 HydrophobicContact CB-CE1 3.97Å; R58-Y108 HydrophobicContact CG-CD1 4.44Å; R58-Y108 HydrophobicContact CG-CE1 3.88Å
59Q98.3Very high97Very high61 Ų6166 Ų6629%0.28536%0.359SS..EExtended strand (participates in β ladder)trans-128.2108.7177.7-173.1-179.923.600110.1K63 P65 T107Q59-K63 VanDerWaalsContact CG-O 3.27Å; Q59-K63 WeakPolarHBondContact CG-O 3.25Å; Q59-K63 PolarHBondContact NE2-O 3.46Å; Q59-P65 HydrophobicContact CB-CB 4.44Å; Q59-P65 HydrophobicContact CB-CG 4.37Å; Q59-P65 HydrophobicContact CG-CG 4.28Å; Q59-T107 PolarHBondContact N-O 3.41Å; Q59-T107 PolarHBondContact O-N 2.83Å
60Y97.8Very high97.3Very high81 Ų8159.6 Ų59.632%0.31834%0.337SS..  trans-71.1150.9167.4-64.3-65.7000110.6R58 G62 K63 S103 A106R58-Y60 PolarHBondContact NE-OH 2.8Å; R58-Y60 PolarHBondContact NH1-OH 2.88Å; R58-Y60 VanDerWaalsContact NH1-OH 3.09Å; Y60-G62 PolarHBondContact O-N 2.94Å; Y60-K63 WeakPolarHBondContact O-CB 3.46Å; Y60-K63 PolarHBondContact O-N 2.83Å; Y60-S103 WeakPolarHBondContact CE1-O 3.05Å; Y60-S103 PolarHBondContact OH-O 2.87Å; Y60-A106 HydrophobicContact CD1-CB 3.86Å; Y60-A106 HydrophobicContact CE1-CB 4.04Å
61S95.8Very high97.6Very high126 Ų12657.9 Ų57.988%0.88132%0.317SS*.THydrogen-bonded Turntrans-53.6128.7179.2-171.30000111.5K63S61-K63 PolarHBondContact O-N 2.9Å
62G97.1Very high97.7Very high82 Ų8264.3 Ų64.385%0.84534%0.343SS*.THydrogen-bonded Turntrans70.99.2-178.400000115.6Y60Y60-G62 PolarHBondContact O-N 2.94Å
63K98Very high97.8Very high141 Ų14162.6 Ų62.661%0.61334%0.342SS*.SBendtrans-111.5163.1176.1-56.8-60.7-176.8-179.60111.3Q59 Y60 S61Q59-K63 VanDerWaalsContact CG-O 3.27Å; Q59-K63 WeakPolarHBondContact CG-O 3.25Å; Q59-K63 PolarHBondContact NE2-O 3.46Å; Y60-K63 WeakPolarHBondContact O-CB 3.46Å; Y60-K63 PolarHBondContact O-N 2.83Å; S61-K63 PolarHBondContact O-N 2.9Å
64S98Very high97.9Very high96 Ų9666.1 Ų66.167%0.67136%0.358SS*.  trans-73152.5169.852.70000110.9
65P98.2Very high97.9Very high61 Ų6167.3 Ų67.340%0.39637%0.371SS..  trans-59.1137.4170.3-22.333.4000112Y57 Q59 L109Y57-P65 HydrophobicContact CD1-CB 4.18Å; Y57-P65 HydrophobicContact CG-CB 4.35Å; Q59-P65 HydrophobicContact CB-CB 4.44Å; Q59-P65 HydrophobicContact CB-CG 4.37Å; Q59-P65 HydrophobicContact CG-CG 4.28Å; P65-L109 HydrophobicContact CB-CD1 4.44Å; P65-L109 HydrophobicContact CG-CD1 4.1Å
66E98.3Very high97.9Very high99 Ų9970 Ų7046%0.46339%0.388SS..EExtended strand (participates in β ladder)trans-113.7131.8175.9177.2-175.3-152.300109Y57 R58 I68Y57-E66 CarbonylContact C-O 3.53Å; Y57-E66 WeakPolarHBondContact CA-O 3.49Å; R58-E66 IonicContact CZ-OE2 3.39Å; R58-E66 PolarHBondContact N-O 2.82Å; R58-E66 IonicContact NE-OE2 3.12Å; R58-E66 IonicContact NH2-OE2 2.74Å; R58-E66 PolarHBondContact NH2-OE2 2.85Å; R58-E66 PolarHBondContact O-N 2.88Å; E66-I68 PolarHBondContact O-N 2.81Å
67L98.3Very high97.9Very high86 Ų8674.1 Ų74.145%0.4541%0.405SS..EExtended strand (participates in β ladder)trans-68.5122.3174.9179.268.1000109.4F55 Y57 M69F55-L67 HydrophobicContact CB-CD1 3.95Å; F55-L67 HydrophobicContact CD1-CD1 3.85Å; F55-L67 HydrophobicContact CG-CD1 4.39Å; Y57-L67 HydrophobicContact CD1-CB 4.08Å; Y57-L67 HydrophobicContact CD1-CD1 4.41Å; Y57-L67 HydrophobicContact CE1-CB 3.84Å; Y57-L67 HydrophobicContact CE1-CD1 4Å; Y57-L67 HydrophobicContact CE2-CD1 4.38Å; L67-M69 WeakPolarHBondContact CD1-O 3.27Å
68I98.1Very high97.9Very high22 Ų2277 Ų7711%0.11342%0.421CS..EExtended strand (participates in β ladder)trans-112.8-29.8178.658.1159.8000113W56 R58 E66 F82 L95 Y108W56-I68 HydrophobicContact CB-CD1 4.38Å; W56-I68 HydrophobicContact CB-CG1 4.06Å; W56-I68 WeakPolarHBondContact O-CG1 3.19Å; W56-I68 PolarHBondContact O-N 3.34Å; R58-I68 HydrophobicContact CB-CD1 4.15Å; R58-I68 HydrophobicContact CB-CG1 4.4Å; R58-I68 HydrophobicContact CB-CG2 3.66Å; E66-I68 PolarHBondContact O-N 2.81Å; I68-F82 HydrophobicContact CD1-CD1 4.11Å; I68-F82 HydrophobicContact CD1-CE1 3.99Å; I68-L95 HydrophobicContact CD1-CD2 3.64Å; I68-Y108 HydrophobicContact CD1-CD1 3.82Å; I68-Y108 HydrophobicContact CD1-CE1 3.69Å
69M98.3Very high97.9Very high4 Ų479.9 Ų79.92%0.0244%0.44CS..EExtended strand (participates in β ladder)trans-141.1142.2176.5-64.3-67.1-78.400111.1F55 W56 L67 K77 D79 F82 A84 L95F55-M69 WeakPolarHBondContact CA-O 3.13Å; W56-M69 HydrophobicContact CB-CB 4.1Å; W56-M69 PolarHBondContact N-O 2.88Å; W56-M69 PolarHBondContact O-N 2.92Å; L67-M69 WeakPolarHBondContact CD1-O 3.27Å; M69-K77 HydrophobicContact CE-CB 4.49Å; M69-K77 HydrophobicContact CE-CG 4.36Å; M69-K77 WeakPolarHBondContact CE-O 3.3Å; M69-D79 HydrophobicContact CE-CB 4.31Å; M69-D79 HydrophobicContact SD-CB 3.76Å; M69-F82 HydrophobicContact CE-CB 4.42Å; M69-F82 HydrophobicContact CG-CB 4.03Å; M69-F82 HydrophobicContact SD-CB 3.76Å; M69-A84 HydrophobicContact CB-CB 4.24Å; M69-A84 HydrophobicContact CE-CB 3.62Å; M69-A84 HydrophobicContact CG-CB 4.48Å; M69-L95 HydrophobicContact CB-CD1 4.45Å; M69-L95 HydrophobicContact CG-CD1 3.67Å
70F98.1Very high97.8Very high66 Ų6679.9 Ų79.929%0.28946%0.456SS..EExtended strand (participates in β ladder)trans-131.5129.6169164.9-113.1000108.9F54 F55 Y72 K77F54-F70 WeakPolarHBondContact O-CA 3.42Å; F55-F70 HydrophobicContact CD1-CB 4.29Å; F55-F70 AromaticContact CD1-CD2 3.64Å; F55-F70 HydrophobicContact CD1-CD2 3.64Å; F55-F70 HydrophobicContact CD1-CE2 4.47Å; F55-F70 HydrophobicContact CD1-CG 4.37Å; F55-F70 AromaticContact CE1-CD2 3.29Å; F55-F70 HydrophobicContact CE1-CD2 3.29Å; F55-F70 AromaticContact CE1-CE2 3.76Å; F55-F70 HydrophobicContact CE1-CE2 3.76Å; F55-F70 HydrophobicContact CE1-CG 4.18Å; F55-F70 HydrophobicContact CG-CD2 4.47Å; F55-F70 AromaticContact CZ-CD2 3.88Å; F55-F70 HydrophobicContact CZ-CD2 3.88Å; F55-F70 AromaticContact CZ-CE2 3.91Å; F55-F70 HydrophobicContact CZ-CE2 3.91Å; F70-Y72 HydrophobicContact CD1-CD1 4.47Å; F70-Y72 AromaticContact CE1-CD1 3.56Å; F70-Y72 HydrophobicContact CE1-CD1 3.56Å; F70-Y72 HydrophobicContact CE1-CE1 4.15Å; F70-Y72 AromaticContact CZ-CD1 3.69Å; F70-Y72 HydrophobicContact CZ-CD1 3.69Å; F70-Y72 HydrophobicContact CZ-CG 4.26Å; F70-K77 WeakPolarHBondContact O-CD 3.28Å; F70-K77 WeakPolarHBondContact O-CE 3.39Å; F70-K77 PolarHBondContact O-NZ 3.06Å
71I98.5Very high97.8Very high5 Ų578.4 Ų78.43%0.02645%0.45CS..EExtended strand (participates in β ladder)trans-139.5145.2177.5-170.7168.6000110.2F54 S73 G75 K77 A84 L86 V93F54-I71 HydrophobicContact CB-CG2 3.8Å; F54-I71 PolarHBondContact N-O 2.97Å; F54-I71 PolarHBondContact O-N 3.19Å; I71-S73 WeakPolarHBondContact CG1-O 3.2Å; I71-G75 WeakPolarHBondContact CD1-O 3.49Å; I71-K77 HydrophobicContact CD1-CB 3.78Å; I71-K77 HydrophobicContact CG1-CB 4.18Å; I71-A84 HydrophobicContact CB-CB 4.22Å; I71-A84 HydrophobicContact CD1-CB 4.2Å; I71-A84 WeakPolarHBondContact CD1-O 3.37Å; I71-A84 HydrophobicContact CG2-CB 4.02Å; I71-L86 HydrophobicContact CD1-CB 3.75Å; I71-L86 HydrophobicContact CG1-CB 4.16Å; I71-L86 HydrophobicContact CG1-CD2 4.38Å; I71-L86 HydrophobicContact CG2-CB 4.23Å; I71-V93 HydrophobicContact CG2-CG2 4.02Å
72Y97.3Very high98Very high135 Ų13573.9 Ų73.953%0.52941%0.414SS..  trans-139.4-28.917965.7-88.3000112.7Q52 F70 K88Q52-Y72 VanDerWaalsContact O-CA 3.25Å; Q52-Y72 WeakPolarHBondContact O-CA 3.43Å; Q52-Y72 VanDerWaalsContact O-CB 3.22Å; Q52-Y72 WeakPolarHBondContact O-CB 3.02Å; F70-Y72 HydrophobicContact CD1-CD1 4.47Å; F70-Y72 AromaticContact CE1-CD1 3.56Å; F70-Y72 HydrophobicContact CE1-CD1 3.56Å; F70-Y72 HydrophobicContact CE1-CE1 4.15Å; F70-Y72 AromaticContact CZ-CD1 3.69Å; F70-Y72 HydrophobicContact CZ-CD1 3.69Å; F70-Y72 HydrophobicContact CZ-CG 4.26Å; Y72-K88 WeakPolarHBondContact O-CE 3.36Å; Y72-K88 PolarHBondContact O-NZ 3.34Å
73S96.8Very high98Very high66 Ų6670.3 Ų70.346%0.46238%0.376SS..SBendtrans-79.3138172.5-62.40000110.8I71I71-S73 WeakPolarHBondContact CG1-O 3.2Å
74N97.5Very high98.1Very high102 Ų10263.6 Ų63.655%0.54535%0.347SS..SBendtrans-63143.3173-166.482.4000110.6L86 N87 K88N74-L86 PolarHBondContact OD1-O 3.28Å; N74-N87 WeakPolarHBondContact OD1-CA 3.49Å; N74-K88 PolarHBondContact OD1-N 3.19Å
75G98.1Very high98.1Very high25 Ų2561.4 Ų61.426%0.25833%0.326SS..EExtended strand (participates in β ladder)trans104.9-152.6-172.900000112I71 L86I71-G75 WeakPolarHBondContact CD1-O 3.49Å; G75-L86 PolarHBondContact N-O 3.35Å; G75-L86 PolarHBondContact O-N 3.18Å
76D98.3Very high98.1Very high101 Ų10158.7 Ų58.754%0.5431%0.308SS..EExtended strand (participates in β ladder)trans-109.3142.9-169.2-66.13.3000111T83 A84 Q85D76-T83 HydrophobicContact CB-CG2 4.2Å; D76-A84 CarbonylContact C-O 3.49Å; D76-A84 WeakPolarHBondContact CA-O 3.42Å; D76-Q85 WeakPolarHBondContact OD1-CB 3.39Å; D76-Q85 WeakPolarHBondContact OD1-CG 3.49Å; D76-Q85 PolarHBondContact OD1-NE2 3.47Å; D76-Q85 PolarHBondContact OD2-NE2 3.31Å
77K98.5Very high98.1Very high85 Ų8555.9 Ų55.937%0.3730%0.296SS..EExtended strand (participates in β ladder)trans-127.3125.7169.3-177.5-173.6172.5-179.40109.1M69 F70 I71 T83 A84M69-K77 HydrophobicContact CE-CB 4.49Å; M69-K77 HydrophobicContact CE-CG 4.36Å; M69-K77 WeakPolarHBondContact CE-O 3.3Å; F70-K77 WeakPolarHBondContact O-CD 3.28Å; F70-K77 WeakPolarHBondContact O-CE 3.39Å; F70-K77 PolarHBondContact O-NZ 3.06Å; I71-K77 HydrophobicContact CD1-CB 3.78Å; I71-K77 HydrophobicContact CG1-CB 4.18Å; K77-T83 CarbonylContact O-C 3.5Å; K77-T83 WeakPolarHBondContact O-CA 3.35Å; K77-A84 PolarHBondContact N-O 3.06Å; K77-A84 PolarHBondContact O-N 3.02Å
78E98.2Very high98Very high133 Ų13354.8 Ų54.862%0.62129%0.288SS*.EExtended strand (participates in β ladder)trans-103.6141.5177.3-61.1-169.1168.300111.5F82 T83E78-F82 WeakPolarHBondContact CA-O 3.39Å; E78-T83 HydrophobicContact CG-CG2 4.02Å
79D97.8Very high97.9Very high101 Ų10158.1 Ų58.154%0.5432%0.319SS..EExtended strand (participates in β ladder)trans-145.4107.2166.7-170.5-0.1000109.6M69 R81 F82M69-D79 HydrophobicContact CE-CB 4.31Å; M69-D79 HydrophobicContact SD-CB 3.76Å; D79-R81 PolarHBondContact O-N 2.89Å; D79-R81 VanDerWaalsContact O-N 3.12Å; D79-F82 PolarHBondContact N-O 2.87Å; D79-F82 WeakPolarHBondContact O-CB 3.49Å; D79-F82 PolarHBondContact O-N 2.93Å
80G97.4Very high97.8Very high60 Ų6061.6 Ų61.662%0.61934%0.343SS*.THydrogen-bonded Turntrans59.5-114.4-176.500000112.7R98G80-R98 PolarHBondContact O-NH2 2.95Å
81R97.9Very high97.7Very high51 Ų5160 Ų6019%0.19234%0.337CS..THydrogen-bonded Turntrans-90.7-7176.8-65.2-166.6-63.3112.77.5113.3D79 R98 D99 D104D79-R81 PolarHBondContact O-N 2.89Å; D79-R81 VanDerWaalsContact O-N 3.12Å; R81-R98 WeakPolarHBondContact CD-O 3.31Å; R81-R98 PolarHBondContact NH1-O 3.5Å; R81-R98 PolarHBondContact O-N 3.12Å; R81-D99 PolarHBondContact NH1-O 3.4Å; R81-D104 IonicContact CZ-OD1 3.78Å; R81-D104 IonicContact CZ-OD2 3.73Å; R81-D104 IonicContact NH1-OD1 2.85Å; R81-D104 IonicContact NH1-OD2 3.83Å; R81-D104 PolarHBondContact NH1-OD2 3.32Å; R81-D104 VanDerWaalsContact NH2-CG 3.31Å; R81-D104 IonicContact NH2-OD1 3.85Å; R81-D104 PolarHBondContact NH2-OD1 2.81Å; R81-D104 IonicContact NH2-OD2 2.72Å; R81-D104 PolarHBondContact NH2-OD2 2.8Å; R81-D104 VanDerWaalsContact NH2-OD2 3.12Å
82F98.5Very high97.6Very high30 Ų3063.7 Ų63.713%0.13235%0.351CS..EExtended strand (participates in β ladder)trans-95.3136.7-177.5-58.8-79.3000111.3I68 M69 E78 D79 L95 L96 I97 Y108I68-F82 HydrophobicContact CD1-CD1 4.11Å; I68-F82 HydrophobicContact CD1-CE1 3.99Å; M69-F82 HydrophobicContact CE-CB 4.42Å; M69-F82 HydrophobicContact CG-CB 4.03Å; M69-F82 HydrophobicContact SD-CB 3.76Å; E78-F82 WeakPolarHBondContact CA-O 3.39Å; D79-F82 PolarHBondContact N-O 2.87Å; D79-F82 WeakPolarHBondContact O-CB 3.49Å; D79-F82 PolarHBondContact O-N 2.93Å; F82-L95 HydrophobicContact CB-CD1 4.23Å; F82-L95 HydrophobicContact CD1-CD1 4.18Å; F82-L96 CarbonylContact C-O 3.59Å; F82-L96 WeakPolarHBondContact CA-O 3.38Å; F82-I97 HydrophobicContact CD1-CB 4.5Å; F82-I97 HydrophobicContact CD1-CD1 4.38Å; F82-I97 HydrophobicContact CD1-CG1 3.86Å; F82-I97 HydrophobicContact CD1-CG2 4.26Å; F82-I97 HydrophobicContact CE1-CB 4.5Å; F82-I97 HydrophobicContact CE1-CD1 3.94Å; F82-I97 HydrophobicContact CE1-CG1 3.88Å; F82-I97 HydrophobicContact CE1-CG2 3.96Å; F82-Y108 HydrophobicContact CE1-CE1 4.42Å
83T98.7Very high97.7Very high7 Ų757.2 Ų57.24%0.04333%0.326CS..EExtended strand (participates in β ladder)trans-127.8120.1169.4-54.90000109D76 K77 E78 Q85 L95 L96D76-T83 HydrophobicContact CB-CG2 4.2Å; K77-T83 CarbonylContact O-C 3.5Å; K77-T83 WeakPolarHBondContact O-CA 3.35Å; E78-T83 HydrophobicContact CG-CG2 4.02Å; T83-Q85 HydrophobicContact CG2-CG 4.14Å; T83-L95 CarbonylContact O-C 3.57Å; T83-L95 WeakPolarHBondContact O-CA 3.29Å; T83-L96 PolarHBondContact N-O 3.49Å; T83-L96 PolarHBondContact O-N 2.94Å
84A98.6Very high97.7Very high0 Ų054.3 Ų54.30%031%0.305CS..EExtended strand (participates in β ladder)trans-93.5126.7169.700000108.9M69 I71 D76 K77 S94M69-A84 HydrophobicContact CB-CB 4.24Å; M69-A84 HydrophobicContact CE-CB 3.62Å; M69-A84 HydrophobicContact CG-CB 4.48Å; I71-A84 HydrophobicContact CB-CB 4.22Å; I71-A84 HydrophobicContact CD1-CB 4.2Å; I71-A84 WeakPolarHBondContact CD1-O 3.37Å; I71-A84 HydrophobicContact CG2-CB 4.02Å; D76-A84 CarbonylContact C-O 3.49Å; D76-A84 WeakPolarHBondContact CA-O 3.42Å; K77-A84 PolarHBondContact N-O 3.06Å; K77-A84 PolarHBondContact O-N 3.02Å; A84-S94 CarbonylContact C-O 3.54Å; A84-S94 VanDerWaalsContact CA-O 3.3Å; A84-S94 WeakPolarHBondContact CA-O 3.34Å
85Q98.5Very high97.8Very high51 Ų5149.5 Ų49.524%0.23828%0.279CS..EExtended strand (participates in β ladder)trans-112.7117.4177.8-55-167.8-61.900109D76 T83 V93 S94 L96D76-Q85 WeakPolarHBondContact OD1-CB 3.39Å; D76-Q85 WeakPolarHBondContact OD1-CG 3.49Å; D76-Q85 PolarHBondContact OD1-NE2 3.47Å; D76-Q85 PolarHBondContact OD2-NE2 3.31Å; T83-Q85 HydrophobicContact CG2-CG 4.14Å; Q85-V93 CarbonylContact O-C 3.57Å; Q85-V93 VanDerWaalsContact O-CA 3.25Å; Q85-V93 WeakPolarHBondContact O-CA 3.49Å; Q85-S94 PolarHBondContact N-O 3.4Å; Q85-S94 PolarHBondContact O-N 2.89Å; Q85-L96 HydrophobicContact CG-CD1 4.34Å
86L98.6Very high97.8Very high4 Ų449.9 Ų49.92%0.02128%0.275CS..EExtended strand (participates in β ladder)trans-110.9122.8179.3175.260.2000110.5Y46 F54 I71 N74 G75 K88 V93Y46-L86 HydrophobicContact CE1-CD1 4.44Å; F54-L86 HydrophobicContact CD1-CD1 3.98Å; F54-L86 HydrophobicContact CD2-CD1 3.72Å; F54-L86 HydrophobicContact CD2-CD2 3.45Å; F54-L86 VanDerWaalsContact CD2-CD2 3.45Å; F54-L86 HydrophobicContact CD2-CG 4.24Å; F54-L86 HydrophobicContact CE1-CD1 3.95Å; F54-L86 HydrophobicContact CE2-CD1 3.65Å; F54-L86 HydrophobicContact CE2-CD2 3.54Å; F54-L86 HydrophobicContact CE2-CG 4.26Å; F54-L86 HydrophobicContact CG-CD1 3.91Å; F54-L86 HydrophobicContact CG-CD2 4.3Å; F54-L86 HydrophobicContact CZ-CD1 3.78Å; F54-L86 HydrophobicContact CZ-CD2 4.46Å; I71-L86 HydrophobicContact CD1-CB 3.75Å; I71-L86 HydrophobicContact CG1-CB 4.16Å; I71-L86 HydrophobicContact CG1-CD2 4.38Å; I71-L86 HydrophobicContact CG2-CB 4.23Å; N74-L86 PolarHBondContact OD1-O 3.28Å; G75-L86 PolarHBondContact N-O 3.35Å; G75-L86 PolarHBondContact O-N 3.18Å; L86-K88 HydrophobicContact CD1-CG 4.24Å; L86-K88 HydrophobicContact CD2-CG 4.2Å; L86-K88 HydrophobicContact CG-CG 4.11Å; L86-V93 HydrophobicContact CD1-CB 4.18Å
87N97.8Very high97.8Very high40 Ų4045.2 Ų45.221%0.21425%0.25CS..EExtended strand (participates in β ladder)trans-121.4102169.3-173.9-30.3000110N74 A89 S90 Q91 Y92N74-N87 WeakPolarHBondContact OD1-CA 3.49Å; N87-A89 VanDerWaalsContact C-N 3.33Å; N87-A89 PolarHBondContact O-N 3.3Å; N87-A89 WeakPolarHBondContact OD1-CB 3.42Å; N87-A89 PolarHBondContact OD1-N 3.43Å; N87-S90 PolarHBondContact ND2-OG 3.45Å; N87-S90 PolarHBondContact OD1-N 3.12Å; N87-Q91 PolarHBondContact O-N 3.18Å; N87-Y92 HydrophobicContact CB-CD1 3.89Å; N87-Y92 HydrophobicContact CB-CD2 4.5Å; N87-Y92 HydrophobicContact CB-CE1 3.37Å; N87-Y92 HydrophobicContact CB-CE2 4.05Å; N87-Y92 HydrophobicContact CB-CG 4.41Å; N87-Y92 VanDerWaalsContact CB-CZ 3.44Å; N87-Y92 PolarHBondContact N-O 2.92Å; N87-Y92 PolarHBondContact O-N 3.13Å
88K96.2Very high97.8Very high63 Ų6345.8 Ų45.827%0.27425%0.25SS..THydrogen-bonded Turntrans-69.4-30-179.1-67-170.8177-178.30113.4Y46 Y72 N74 L86Y46-K88 WeakPolarHBondContact OH-CA 3.46Å; Y72-K88 WeakPolarHBondContact O-CE 3.36Å; Y72-K88 PolarHBondContact O-NZ 3.34Å; N74-K88 PolarHBondContact OD1-N 3.19Å; L86-K88 HydrophobicContact CD1-CG 4.24Å; L86-K88 HydrophobicContact CD2-CG 4.2Å; L86-K88 HydrophobicContact CG-CG 4.11Å
89A96.1Very high97.8Very high92 Ų9244.1 Ų44.176%0.7625%0.245SC*.THydrogen-bonded Turntrans-70.7-39.6179.900000111.6N87N87-A89 VanDerWaalsContact C-N 3.33Å; N87-A89 PolarHBondContact O-N 3.3Å; N87-A89 WeakPolarHBondContact OD1-CB 3.42Å; N87-A89 PolarHBondContact OD1-N 3.43Å
90S96.6Very high97.8Very high76 Ų7639.8 Ų39.853%0.53122%0.223SC..THydrogen-bonded Turntrans-92.2-0.1177.8-58.20000113.7N87 Y92N87-S90 PolarHBondContact ND2-OG 3.45Å; N87-S90 PolarHBondContact OD1-N 3.12Å; S90-Y92 VanDerWaalsContact C-N 3.33Å; S90-Y92 VanDerWaalsContact CB-CD1 3.49Å; S90-Y92 PolarHBondContact O-N 3.16Å
91Q96.6Very high97.9Very high34 Ų3440.7 Ų40.716%0.15921%0.211CC..THydrogen-bonded Turntrans53.343.3178.8-59.2178.1-12300114.3T45 Y46 S47 R49 N87T45-Q91 VanDerWaalsContact CA-O 3.32Å; T45-Q91 WeakPolarHBondContact CA-O 3.27Å; Y46-Q91 VanDerWaalsContact CD1-C 3.49Å; Y46-Q91 HydrophobicContact CD1-CB 4.36Å; Y46-Q91 WeakPolarHBondContact CD1-O 3.3Å; Y46-Q91 HydrophobicContact CD2-CB 4.38Å; Y46-Q91 VanDerWaalsContact CE1-CA 3.43Å; Y46-Q91 HydrophobicContact CE1-CB 4.08Å; Y46-Q91 WeakPolarHBondContact CE1-O 3.43Å; Y46-Q91 HydrophobicContact CE2-CB 4.09Å; Y46-Q91 HydrophobicContact CE2-CG 4.14Å; Y46-Q91 PolarHBondContact N-O 3.04Å; Y46-Q91 WeakPolarHBondContact O-CB 3.4Å; Y46-Q91 PolarHBondContact O-NE2 3.49Å; S47-Q91 PolarHBondContact O-NE2 3.31Å; R49-Q91 VanDerWaalsContact CG-CD 3.48Å; R49-Q91 HydrophobicContact CG-CG 4.2Å; N87-Q91 PolarHBondContact O-N 3.18Å
92Y96.8Very high97.9Very high81 Ų8142.3 Ų42.332%0.31823%0.229SC..EExtended strand (participates in β ladder)trans-128.1149.617276.6-96.7000112.2C44 N87 S90C44-Y92 CarbonylContact O-C 3.56Å; C44-Y92 VanDerWaalsContact O-CA 3.27Å; C44-Y92 WeakPolarHBondContact O-CA 3.14Å; N87-Y92 HydrophobicContact CB-CD1 3.89Å; N87-Y92 HydrophobicContact CB-CD2 4.5Å; N87-Y92 HydrophobicContact CB-CE1 3.37Å; N87-Y92 HydrophobicContact CB-CE2 4.05Å; N87-Y92 HydrophobicContact CB-CG 4.41Å; N87-Y92 VanDerWaalsContact CB-CZ 3.44Å; N87-Y92 PolarHBondContact N-O 2.92Å; N87-Y92 PolarHBondContact O-N 3.13Å; S90-Y92 VanDerWaalsContact C-N 3.33Å; S90-Y92 VanDerWaalsContact CB-CD1 3.49Å; S90-Y92 PolarHBondContact O-N 3.16Å
93V97.9Very high97.8Very high0 Ų043.9 Ų43.90%024%0.243CC..EExtended strand (participates in β ladder)trans-127.8124.4167.662.10000108C44 F54 W56 I71 Q85 L86C44-V93 WeakPolarHBondContact CA-O 3.37Å; C44-V93 HydrophobicContact CB-CG1 3.89Å; C44-V93 WeakPolarHBondContact CB-O 3.47Å; C44-V93 PolarHBondContact N-O 3.05Å; C44-V93 PolarHBondContact O-N 3.44Å; C44-V93 VanDerWaalsContact O-O 3.08Å; F54-V93 HydrophobicContact CB-CB 4.39Å; F54-V93 HydrophobicContact CB-CG1 4.42Å; F54-V93 HydrophobicContact CB-CG2 4.01Å; F54-V93 HydrophobicContact CD1-CB 4.1Å; F54-V93 HydrophobicContact CD1-CG1 3.98Å; F54-V93 HydrophobicContact CG-CB 4.45Å; F54-V93 HydrophobicContact CG-CG2 4.49Å; W56-V93 WeakPolarHBondContact CZ2-O 3.34Å; I71-V93 HydrophobicContact CG2-CG2 4.02Å; Q85-V93 CarbonylContact O-C 3.57Å; Q85-V93 VanDerWaalsContact O-CA 3.25Å; Q85-V93 WeakPolarHBondContact O-CA 3.49Å; L86-V93 HydrophobicContact CD1-CB 4.18Å
94S98Very high97.7Very high5 Ų544.2 Ų44.24%0.03525%0.245CC..EExtended strand (participates in β ladder)trans-113.5153.2179.4-62.40000110.7L42 N43 A84 Q85L42-S94 CarbonylContact O-C 3.58Å; L42-S94 WeakPolarHBondContact O-CA 3.32Å; L42-S94 WeakPolarHBondContact O-CB 3.39Å; N43-S94 WeakPolarHBondContact OD1-CB 3.34Å; N43-S94 PolarHBondContact OD1-OG 3.19Å; A84-S94 CarbonylContact C-O 3.54Å; A84-S94 VanDerWaalsContact CA-O 3.3Å; A84-S94 WeakPolarHBondContact CA-O 3.34Å; Q85-S94 PolarHBondContact N-O 3.4Å; Q85-S94 PolarHBondContact O-N 2.89Å
95L98.6Very high97.7Very high0 Ų048.7 Ų48.70%028%0.276CS..EExtended strand (participates in β ladder)trans-118.4122.5169.618071000108.7L42 W56 I68 M69 F82 T83 I97 Y108L42-L95 HydrophobicContact CB-CB 4.31Å; L42-L95 HydrophobicContact CD1-CB 4.46Å; L42-L95 HydrophobicContact CD1-CD2 3.97Å; L42-L95 HydrophobicContact CD1-CG 4.47Å; L42-L95 PolarHBondContact N-O 3.24Å; L42-L95 PolarHBondContact O-N 3.3Å; W56-L95 HydrophobicContact CB-CD2 4.17Å; W56-L95 HydrophobicContact CD2-CB 3.62Å; W56-L95 HydrophobicContact CD2-CD2 4.05Å; W56-L95 HydrophobicContact CD2-CG 4.36Å; W56-L95 VanDerWaalsContact CE2-CB 3.48Å; W56-L95 HydrophobicContact CE3-CB 4.11Å; W56-L95 HydrophobicContact CE3-CD2 4.08Å; W56-L95 HydrophobicContact CG-CB 3.94Å; W56-L95 HydrophobicContact CG-CD1 4.3Å; W56-L95 HydrophobicContact CG-CD2 4.11Å; W56-L95 HydrophobicContact CG-CG 4.36Å; W56-L95 HydrophobicContact CH2-CB 4.32Å; W56-L95 HydrophobicContact CZ2-CB 3.86Å; W56-L95 HydrophobicContact CZ3-CB 4.43Å; I68-L95 HydrophobicContact CD1-CD2 3.64Å; M69-L95 HydrophobicContact CB-CD1 4.45Å; M69-L95 HydrophobicContact CG-CD1 3.67Å; F82-L95 HydrophobicContact CB-CD1 4.23Å; F82-L95 HydrophobicContact CD1-CD1 4.18Å; T83-L95 CarbonylContact O-C 3.57Å; T83-L95 WeakPolarHBondContact O-CA 3.29Å; L95-I97 HydrophobicContact CD2-CG1 4.46Å; L95-I97 HydrophobicContact CG-CG1 4.4Å; L95-Y108 HydrophobicContact CD2-CD1 3.67Å; L95-Y108 HydrophobicContact CD2-CE1 4.1Å
96L98.4Very high97.6Very high34 Ų3447.9 Ų47.918%0.17828%0.278CS..EExtended strand (participates in β ladder)trans-103.3137.6170.3-51.9-179.4000109.4I39 A40 S41 F82 T83 Q85I39-L96 HydrophobicContact CG2-CB 4.2Å; A40-L96 CarbonylContact O-C 3.52Å; A40-L96 VanDerWaalsContact O-CA 3.28Å; A40-L96 WeakPolarHBondContact O-CA 3.48Å; S41-L96 WeakPolarHBondContact OG-CD2 3.37Å; F82-L96 CarbonylContact C-O 3.59Å; F82-L96 WeakPolarHBondContact CA-O 3.38Å; T83-L96 PolarHBondContact N-O 3.49Å; T83-L96 PolarHBondContact O-N 2.94Å; Q85-L96 HydrophobicContact CG-CD1 4.34Å
97I98.5Very high97.5Very high3 Ų351.5 Ų51.52%0.01530%0.3CS..EExtended strand (participates in β ladder)trans-120.6108.4173.5-45.3177.3000106.8I39 A40 L42 F82 L95 S100 Y108I39-I97 CarbonylContact C-O 3.53Å; I39-I97 WeakPolarHBondContact CA-O 3.3Å; A40-I97 HydrophobicContact CB-CB 4.12Å; A40-I97 HydrophobicContact CB-CD1 4.5Å; A40-I97 HydrophobicContact CB-CG1 4.43Å; A40-I97 PolarHBondContact N-O 2.92Å; A40-I97 PolarHBondContact O-N 3.33Å; L42-I97 HydrophobicContact CD1-CD1 4.17Å; F82-I97 HydrophobicContact CD1-CB 4.5Å; F82-I97 HydrophobicContact CD1-CD1 4.38Å; F82-I97 HydrophobicContact CD1-CG1 3.86Å; F82-I97 HydrophobicContact CD1-CG2 4.26Å; F82-I97 HydrophobicContact CE1-CB 4.5Å; F82-I97 HydrophobicContact CE1-CD1 3.94Å; F82-I97 HydrophobicContact CE1-CG1 3.88Å; F82-I97 HydrophobicContact CE1-CG2 3.96Å; L95-I97 HydrophobicContact CD2-CG1 4.46Å; L95-I97 HydrophobicContact CG-CG1 4.4Å; I97-S100 PolarHBondContact O-OG 2.83Å; I97-Y108 HydrophobicContact CD1-CD1 4.47Å; I97-Y108 HydrophobicContact CD1-CE1 3.7Å; I97-Y108 HydrophobicContact CD1-CE2 4.12Å
98R98.4Very high97.5Very high97 Ų9750.6 Ų50.637%0.36629%0.294SS..SBendtrans-79.6155.1177.1-65.4-171.9-71.993.9-0.5110.5I39 G80 R81 S100I39-R98 HydrophobicContact CD1-CG 4.44Å; I39-R98 HydrophobicContact CG1-CG 4.32Å; G80-R98 PolarHBondContact O-NH2 2.95Å; R81-R98 WeakPolarHBondContact CD-O 3.31Å; R81-R98 PolarHBondContact NH1-O 3.5Å; R81-R98 PolarHBondContact O-N 3.12Å; R98-S100 VanDerWaalsContact C-N 3.33Å; R98-S100 PolarHBondContact O-N 2.85Å
99D98.2Very high97.6Very high97 Ų9750.6 Ų50.652%0.51930%0.297SS..SBendtrans51.953.6175.8-17537.9000111R81 Q101R81-D99 PolarHBondContact NH1-O 3.4Å; D99-Q101 PolarHBondContact O-N 2.98Å
100S98.4Very high97.6Very high10 Ų1046.7 Ų46.77%0.0726%0.264CS..  trans-57.1130.7-172.1-62.50000110.7E36 G37 A38 A40 I97 R98E36-S100 CarbonylContact C-O 3.47Å; E36-S100 VanDerWaalsContact CA-O 3.28Å; E36-S100 WeakPolarHBondContact CA-O 3.34Å; G37-S100 PolarHBondContact N-O 3.3Å; A38-S100 VanDerWaalsContact O-CB 3.26Å; A38-S100 WeakPolarHBondContact O-CB 3.21Å; A38-S100 PolarHBondContact O-N 2.86Å; A38-S100 PolarHBondContact O-OG 3.48Å; A40-S100 PolarHBondContact N-OG 2.84Å; I97-S100 PolarHBondContact O-OG 2.83Å; R98-S100 VanDerWaalsContact C-N 3.33Å; R98-S100 PolarHBondContact O-N 2.85Å
101Q98.1Very high97.6Very high79 Ų7944.6 Ų44.637%0.36925%0.251SS..  trans-119.3155.118053-173.182.900110.8D99 S103 D104D99-Q101 PolarHBondContact O-N 2.98Å; Q101-S103 WeakPolarHBondContact CG-OG 3.5Å; Q101-S103 PolarHBondContact NE2-OG 3.18Å; Q101-S103 PolarHBondContact O-N 3.05Å; Q101-D104 VanDerWaalsContact CG-OD2 3.26Å; Q101-D104 WeakPolarHBondContact CG-OD2 3.1Å; Q101-D104 PolarHBondContact N-OD2 2.92Å; Q101-D104 VanDerWaalsContact O-CB 3.31Å; Q101-D104 WeakPolarHBondContact O-CB 3.26Å; Q101-D104 PolarHBondContact O-N 2.84Å
102P97.6Very high97.5Very high86 Ų8644 Ų4456%0.55825%0.25SS*.G310 helixtrans-52-33.3178.9-30.636.5000114.3D104 S105P102-D104 PolarHBondContact O-N 2.86Å; P102-S105 VanDerWaalsContact O-CB 3.24Å; P102-S105 WeakPolarHBondContact O-CB 3.41Å; P102-S105 PolarHBondContact O-N 2.91Å; P102-S105 PolarHBondContact O-OG 3.47Å
103S97Very high97.2Very high63 Ų6345.9 Ų45.944%0.44127%0.265SS..G310 helixtrans-71.5-9.5177.571.40000114.7Y60 Q101 S105Y60-S103 WeakPolarHBondContact CE1-O 3.05Å; Y60-S103 PolarHBondContact OH-O 2.87Å; Q101-S103 WeakPolarHBondContact CG-OG 3.5Å; Q101-S103 PolarHBondContact NE2-OG 3.18Å; Q101-S103 PolarHBondContact O-N 3.05Å; S103-S105 PolarHBondContact O-N 3.08Å
104D97.5Very high97.2Very high13 Ų1348.2 Ų48.27%0.0728%0.279CS..G310 helixtrans-77-9.2172.7-63.2-27.5000112.3R81 Q101 P102 A106 Y108R81-D104 IonicContact CZ-OD1 3.78Å; R81-D104 IonicContact CZ-OD2 3.73Å; R81-D104 IonicContact NH1-OD1 2.85Å; R81-D104 IonicContact NH1-OD2 3.83Å; R81-D104 PolarHBondContact NH1-OD2 3.32Å; R81-D104 VanDerWaalsContact NH2-CG 3.31Å; R81-D104 IonicContact NH2-OD1 3.85Å; R81-D104 PolarHBondContact NH2-OD1 2.81Å; R81-D104 IonicContact NH2-OD2 2.72Å; R81-D104 PolarHBondContact NH2-OD2 2.8Å; R81-D104 VanDerWaalsContact NH2-OD2 3.12Å; Q101-D104 VanDerWaalsContact CG-OD2 3.26Å; Q101-D104 WeakPolarHBondContact CG-OD2 3.1Å; Q101-D104 PolarHBondContact N-OD2 2.92Å; Q101-D104 VanDerWaalsContact O-CB 3.31Å; Q101-D104 WeakPolarHBondContact O-CB 3.26Å; Q101-D104 PolarHBondContact O-N 2.84Å; P102-D104 PolarHBondContact O-N 2.86Å; D104-A106 PolarHBondContact O-N 2.65Å; D104-Y108 WeakPolarHBondContact O-CE2 3.46Å; D104-Y108 PolarHBondContact O-OH 3.2Å
105S97Very high97.2Very high94 Ų9450.5 Ų50.566%0.65729%0.292SS*.  trans-61.9104.4179.9-59.80000111P102 S103P102-S105 VanDerWaalsContact O-CB 3.24Å; P102-S105 WeakPolarHBondContact O-CB 3.41Å; P102-S105 PolarHBondContact O-N 2.91Å; P102-S105 PolarHBondContact O-OG 3.47Å; S103-S105 PolarHBondContact O-N 3.08Å
106A97.2Very high97.1Very high34 Ų3453.3 Ų53.328%0.28131%0.308SS..SBendtrans-160.5171.1-176.300000110.6R58 Y60 D104 Y108R58-A106 HydrophobicContact CG-CB 3.62Å; Y60-A106 HydrophobicContact CD1-CB 3.86Å; Y60-A106 HydrophobicContact CE1-CB 4.04Å; D104-A106 PolarHBondContact O-N 2.65Å; A106-Y108 HydrophobicContact CB-CE2 3.97Å; A106-Y108 WeakPolarHBondContact O-CD2 3.19Å
107T97.1Very high97Very high80 Ų8054.4 Ų54.449%0.49132%0.315SS..EExtended strand (participates in β ladder)trans-83.2132.6165.8-58.80000109.2Q59 L109Q59-T107 PolarHBondContact N-O 3.41Å; Q59-T107 PolarHBondContact O-N 2.83Å; T107-L109 HydrophobicContact CG2-CD2 3.85Å; T107-L109 HydrophobicContact CG2-CG 4.21Å
108Y97.7Very high96.9Very high22 Ų2257.6 Ų57.69%0.08633%0.334CS..EExtended strand (participates in β ladder)trans-114.1123.4177-69-96.3000110.5Q27 L42 Y57 R58 I68 F82 L95 I97 D104 A106Q27-Y108 PolarHBondContact NE2-O 2.74Å; L42-Y108 HydrophobicContact CD1-CD1 4.09Å; L42-Y108 HydrophobicContact CD1-CD2 3.95Å; L42-Y108 HydrophobicContact CD1-CG 3.69Å; Y57-Y108 CarbonylContact O-C 3.55Å; Y57-Y108 VanDerWaalsContact O-CA 3.3Å; Y57-Y108 WeakPolarHBondContact O-CA 3.22Å; R58-Y108 HydrophobicContact CB-CD1 4.24Å; R58-Y108 HydrophobicContact CB-CE1 3.97Å; R58-Y108 HydrophobicContact CG-CD1 4.44Å; R58-Y108 HydrophobicContact CG-CE1 3.88Å; I68-Y108 HydrophobicContact CD1-CD1 3.82Å; I68-Y108 HydrophobicContact CD1-CE1 3.69Å; F82-Y108 HydrophobicContact CE1-CE1 4.42Å; L95-Y108 HydrophobicContact CD2-CD1 3.67Å; L95-Y108 HydrophobicContact CD2-CE1 4.1Å; I97-Y108 HydrophobicContact CD1-CD1 4.47Å; I97-Y108 HydrophobicContact CD1-CE1 3.7Å; I97-Y108 HydrophobicContact CD1-CE2 4.12Å; D104-Y108 WeakPolarHBondContact O-CE2 3.46Å; D104-Y108 PolarHBondContact O-OH 3.2Å; A106-Y108 HydrophobicContact CB-CE2 3.97Å; A106-Y108 WeakPolarHBondContact O-CD2 3.19Å
109L96.9Very high96.8Very high62 Ų6255 Ų5533%0.32533%0.332SS..EExtended strand (participates in β ladder)trans-115.8130-174.3-55.5170000109.6W56 Y57 P65 T107W56-L109 WeakPolarHBondContact CA-O 3.36Å; Y57-L109 PolarHBondContact N-O 3.12Å; Y57-L109 PolarHBondContact O-N 2.79Å; P65-L109 HydrophobicContact CB-CD1 4.44Å; P65-L109 HydrophobicContact CG-CD1 4.1Å; T107-L109 HydrophobicContact CG2-CD2 3.85Å; T107-L109 HydrophobicContact CG2-CG 4.21Å
110C97.5Very high96.7Very high11 Ų1152 Ų527%0.07432%0.319CS..EExtended strand (participates in β ladder)trans-94.4151.5169.771.40000111.2Q27 C44 F55 W56Q27-C110 HydrophobicContact CG-CB 4.5Å; Q27-C110 WeakPolarHBondContact CG-SG 3.4Å; Q27-C110 PolarHBondContact OE1-SG 2.85Å; C44-C110 HydrophobicContact CB-CB 3.45Å; C44-C110 VanDerWaalsContact CB-CB 3.45Å; C44-C110 WeakPolarHBondContact CB-SG 3.34Å; C44-C110 WeakPolarHBondContact SG-CB 3.39Å; C44-C110 CovalentContact SG-SG 2.03Å; C44-C110 PolarHBondContact SG-SG 2.76Å; F55-C110 CarbonylContact O-C 3.55Å; F55-C110 VanDerWaalsContact O-CA 3.3Å; F55-C110 WeakPolarHBondContact O-CA 3.25Å; W56-C110 HydrophobicContact CD2-CB 4.19Å; W56-C110 HydrophobicContact CE3-CB 4.08Å; W56-C110 HydrophobicContact CH2-CB 4.01Å; W56-C110 HydrophobicContact CZ2-CB 4.11Å; W56-C110 HydrophobicContact CZ3-CB 4Å
111A96.5Very high96.6Very high32 Ų3255.2 Ų55.226%0.26434%0.338SS..EExtended strand (participates in β ladder)trans-143.5155.2170.400000110.9F54 F55 Y57F54-A111 WeakPolarHBondContact CA-O 3.42Å; F55-A111 HydrophobicContact CB-CB 4.34Å; F55-A111 HydrophobicContact CD2-CB 4.45Å; F55-A111 PolarHBondContact N-O 2.84Å; F55-A111 PolarHBondContact O-N 2.88Å; Y57-A111 HydrophobicContact CE2-CB 4.07Å
112V94.9Very high96.4Very high22 Ų2253.3 Ų53.313%0.13334%0.335CS..EExtended strand (participates in β ladder)trans-132.1146.2179.1-57.20000111.5K23 V25 Y46 S53 F54K23-V112 HydrophobicContact CB-CG2 4.13Å; K23-V112 HydrophobicContact CD-CG2 4.36Å; V25-V112 HydrophobicContact CG1-CB 4.25Å; V25-V112 HydrophobicContact CG1-CG1 3.68Å; V25-V112 HydrophobicContact CG1-CG2 3.67Å; Y46-V112 HydrophobicContact CG-CG1 4.29Å; S53-V112 CarbonylContact O-C 3.58Å; S53-V112 VanDerWaalsContact O-CA 3.31Å; S53-V112 WeakPolarHBondContact O-CA 3.45Å; F54-V112 HydrophobicContact CD1-CB 4.3Å; F54-V112 HydrophobicContact CD1-CG1 3.45Å; F54-V112 VanDerWaalsContact CD1-CG1 3.45Å; F54-V112 HydrophobicContact CE1-CB 4.34Å; F54-V112 HydrophobicContact CE1-CG1 3.69Å; F54-V112 HydrophobicContact CG-CG1 4.46Å
113N90.5Very high96.3Very high120 Ų12050.3 Ų50.364%0.64232%0.315SS*.  trans-1390173.1-172.453.4000111.3K23 Q52 S53 F55K23-N113 PolarHBondContact NZ-OXT 3.48Å; Q52-N113 PolarHBondContact N-O 3.04Å; S53-N113 PolarHBondContact N-O 2.95Å; S53-N113 PolarHBondContact O-N 3.49Å; F55-N113 HydrophobicContact CE2-CB 4.14Å

Retrieved 113 of 113 residues in 64.9 ms (Link to these results)