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T cell receptor alpha variable 30

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 A0A087WSZ9, Species HUMAN (Homo sapiens, Human), Gene TRAV30, Length 112 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
1M62.4Low76.6Confident196 Ų196109.8 Ų109.897%0.96660%0.602SS**  0-52.30-164.2157.552.600111.4T3 L4 L5M1-T3 PolarHBondContact O-N 3Å; M1-L4 PolarHBondContact O-N 2.81Å; M1-L5 PolarHBondContact O-N 2.94Å; M1-L5 VanDerWaalsContact O-N 3.12Å
2E71.3Confident76.9Confident145 Ų145108.8 Ų108.868%0.67859%0.594SS**Hα-helixtrans-60.6-37.9177-62.9-160.8157.600114.8L4 L5 K6E2-L4 VanDerWaalsContact C-N 3.33Å; E2-L4 PolarHBondContact O-N 3.18Å; E2-L5 PolarHBondContact O-N 2.91Å; E2-K6 WeakPolarHBondContact O-CB 3.3Å; E2-K6 WeakPolarHBondContact O-CG 3.13Å; E2-K6 PolarHBondContact O-N 2.72Å
3T75.5Confident77.2Confident107 Ų107108.9 Ų108.966%0.65659%0.593SS**Hα-helixtrans-60.3-43.9176.546.30000111.5M1 K6 V7M1-T3 PolarHBondContact O-N 3Å; T3-K6 PolarHBondContact O-N 3.15Å; T3-V7 WeakPolarHBondContact O-CB 3.41Å; T3-V7 WeakPolarHBondContact O-CG2 3.24Å; T3-V7 PolarHBondContact O-N 2.76Å
4L69.2Low77Confident114 Ų114112.2 Ų112.260%0.59759%0.593SS**Hα-helixtrans-63.7-43.7176.2-170.170.5000111.2M1 E2 K6 V7 L8M1-L4 PolarHBondContact O-N 2.81Å; E2-L4 VanDerWaalsContact C-N 3.33Å; E2-L4 PolarHBondContact O-N 3.18Å; L4-K6 PolarHBondContact O-N 3.46Å; L4-V7 PolarHBondContact O-N 2.97Å; L4-L8 HydrophobicContact CG-CD1 4.16Å; L4-L8 WeakPolarHBondContact O-CB 3.32Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.29Å; L4-L8 PolarHBondContact O-N 2.76Å
5L71.5Confident76.9Confident126 Ų126113 Ų11366%0.6659%0.592SS**Hα-helixtrans-63.5-42.4179.3-143.197000112.1M1 E2 L8 S9M1-L5 PolarHBondContact O-N 2.94Å; M1-L5 VanDerWaalsContact O-N 3.12Å; E2-L5 PolarHBondContact O-N 2.91Å; L5-L8 PolarHBondContact O-N 2.86Å; L5-S9 WeakPolarHBondContact O-CB 3.42Å; L5-S9 PolarHBondContact O-N 3.1Å
6K80.2Confident76.7Confident147 Ų147112.5 Ų112.564%0.63959%0.589SS**Hα-helixtrans-64.4-42.3176.3-74.1174.5-178.9169.60111.7E2 T3 L4 S9 G10E2-K6 WeakPolarHBondContact O-CB 3.3Å; E2-K6 WeakPolarHBondContact O-CG 3.13Å; E2-K6 PolarHBondContact O-N 2.72Å; T3-K6 PolarHBondContact O-N 3.15Å; L4-K6 PolarHBondContact O-N 3.46Å; K6-S9 PolarHBondContact O-N 2.62Å; K6-G10 PolarHBondContact O-N 3.08Å
7V82Confident76.4Confident89 Ų89110.4 Ų110.454%0.53958%0.582SS.*Hα-helixtrans-62.6-47.9175.9171.30000110.7T3 L4 S9 G10 T11T3-V7 WeakPolarHBondContact O-CB 3.41Å; T3-V7 WeakPolarHBondContact O-CG2 3.24Å; T3-V7 PolarHBondContact O-N 2.76Å; L4-V7 PolarHBondContact O-N 2.97Å; V7-S9 PolarHBondContact O-N 2.73Å; V7-G10 PolarHBondContact O-N 2.83Å; V7-T11 HydrophobicContact CG1-CG2 4.45Å; V7-T11 WeakPolarHBondContact O-CG2 3.2Å; V7-T11 PolarHBondContact O-N 3.09Å; V7-T11 PolarHBondContact O-OG1 2.97Å
8L83.1Confident76Confident99 Ų99112.9 Ų112.952%0.51858%0.582SS.*Hα-helixtrans-62.6-40.4178.8-69.5173.4000112.7L4 L5 T11 L12L4-L8 HydrophobicContact CG-CD1 4.16Å; L4-L8 WeakPolarHBondContact O-CB 3.32Å; L4-L8 VanDerWaalsContact O-CG 3.27Å; L4-L8 WeakPolarHBondContact O-CG 3.29Å; L4-L8 PolarHBondContact O-N 2.76Å; L5-L8 PolarHBondContact O-N 2.86Å; L8-T11 PolarHBondContact O-OG1 3.27Å; L8-L12 VanDerWaalsContact O-CB 3.27Å; L8-L12 WeakPolarHBondContact O-CB 3.44Å; L8-L12 PolarHBondContact O-N 3.25Å
9S83Confident75.6Confident80 Ų80111.8 Ų111.856%0.55958%0.581SS**Hα-helixtrans-64.9-43.4174.8-178.20000111.5L5 K6 V7 L12 L13L5-S9 WeakPolarHBondContact O-CB 3.42Å; L5-S9 PolarHBondContact O-N 3.1Å; K6-S9 PolarHBondContact O-N 2.62Å; V7-S9 PolarHBondContact O-N 2.73Å; S9-L12 PolarHBondContact O-N 3.36Å; S9-L13 WeakPolarHBondContact O-CB 3.3Å; S9-L13 PolarHBondContact O-N 3.07Å
10G83.4Confident75.2Confident39 Ų39116.9 Ų116.940%0.40259%0.592SS.*Hα-helixtrans-62.6-45.1177.600000112.9K6 V7 W14K6-G10 PolarHBondContact O-N 3.08Å; V7-G10 PolarHBondContact O-N 2.83Å; G10-W14 WeakPolarHBondContact O-CB 3.23Å; G10-W14 PolarHBondContact O-N 3.18Å
11T81.3Confident74.9Confident66 Ų66114.6 Ų114.641%0.40559%0.587SS.*Hα-helixtrans-66.7-41177.255.30000111.8V7 L8 W14 Q15V7-T11 HydrophobicContact CG1-CG2 4.45Å; V7-T11 WeakPolarHBondContact O-CG2 3.2Å; V7-T11 PolarHBondContact O-N 3.09Å; V7-T11 PolarHBondContact O-OG1 2.97Å; L8-T11 PolarHBondContact O-OG1 3.27Å; T11-W14 PolarHBondContact O-N 3.08Å; T11-Q15 WeakPolarHBondContact O-CG 3.48Å; T11-Q15 PolarHBondContact O-N 2.73Å
12L80Confident75.3Confident98 Ų98110.5 Ų110.551%0.51357%0.566SS.*Hα-helixtrans-63.2-44.6177.7-175.965.1000111.7L8 S9 W14 Q15 L16L8-L12 VanDerWaalsContact O-CB 3.27Å; L8-L12 WeakPolarHBondContact O-CB 3.44Å; L8-L12 PolarHBondContact O-N 3.25Å; S9-L12 PolarHBondContact O-N 3.36Å; L12-W14 VanDerWaalsContact C-N 3.34Å; L12-W14 PolarHBondContact O-N 3.02Å; L12-Q15 PolarHBondContact O-N 2.84Å; L12-L16 HydrophobicContact CG-CD1 4.17Å; L12-L16 VanDerWaalsContact O-CG 3.3Å; L12-L16 WeakPolarHBondContact O-CG 3.36Å; L12-L16 PolarHBondContact O-N 2.84Å
13L81.4Confident75.9Confident110 Ų110109.8 Ų109.858%0.57656%0.562SS**Hα-helixtrans-63.9-40.6177.9-174.464.2000111.7S9 L16 T17S9-L13 WeakPolarHBondContact O-CB 3.3Å; S9-L13 PolarHBondContact O-N 3.07Å; L13-L16 PolarHBondContact O-N 2.72Å; L13-T17 WeakPolarHBondContact O-CG2 3.36Å; L13-T17 PolarHBondContact O-N 2.82Å; L13-T17 PolarHBondContact O-OG1 3.05Å
14W74.4Confident76.6Confident155 Ų155105.5 Ų105.559%0.58754%0.536SS*.Hα-helixtrans-61.8-48.1174.6-170.4-7.1000110.9G10 T11 L12 L16 T17 W18G10-W14 WeakPolarHBondContact O-CB 3.23Å; G10-W14 PolarHBondContact O-N 3.18Å; T11-W14 PolarHBondContact O-N 3.08Å; L12-W14 VanDerWaalsContact C-N 3.34Å; L12-W14 PolarHBondContact O-N 3.02Å; W14-L16 PolarHBondContact O-N 2.85Å; W14-T17 PolarHBondContact O-N 3.38Å; W14-T17 PolarHBondContact O-OG1 3.23Å; W14-W18 AromaticContact CD1-CD1 3.51Å; W14-W18 AromaticContact CD1-CE2 3.95Å; W14-W18 AromaticContact CD1-CG 3.85Å; W14-W18 AromaticContact CD1-NE1 3.61Å; W14-W18 HydrophobicContact CZ2-CZ2 4.16Å; W14-W18 AromaticContact NE1-CD1 3.45Å; W14-W18 AromaticContact NE1-CD2 3.67Å; W14-W18 AromaticContact NE1-CE2 3.15Å; W14-W18 AromaticContact NE1-CG 3.87Å; W14-W18 AromaticContact NE1-CZ2 3.61Å; W14-W18 AromaticContact NE1-NE1 3.01Å; W14-W18 WeakPolarHBondContact O-CB 3.17Å; W14-W18 PolarHBondContact O-N 2.9Å
15Q75.5Confident77.8Confident124 Ų124104.6 Ų104.658%0.57954%0.535SS*.Hα-helixtrans-59.1-44.4178.1-73.6177-2500112.5T11 L12 W18 V19T11-Q15 WeakPolarHBondContact O-CG 3.48Å; T11-Q15 PolarHBondContact O-N 2.73Å; L12-Q15 PolarHBondContact O-N 2.84Å; Q15-W18 PolarHBondContact O-N 2.98Å; Q15-V19 WeakPolarHBondContact O-CG2 3.39Å; Q15-V19 PolarHBondContact O-N 2.74Å
16L72.9Confident79Confident105 Ų105101.1 Ų101.155%0.5552%0.516SS..Hα-helixtrans-64.3-42.9179.3-70.1172000112.7L12 L13 W14 W18 R20L12-L16 HydrophobicContact CG-CD1 4.17Å; L12-L16 VanDerWaalsContact O-CG 3.3Å; L12-L16 WeakPolarHBondContact O-CG 3.36Å; L12-L16 PolarHBondContact O-N 2.84Å; L13-L16 PolarHBondContact O-N 2.72Å; W14-L16 PolarHBondContact O-N 2.85Å; L16-W18 VanDerWaalsContact C-N 3.33Å; L16-R20 WeakPolarHBondContact O-CB 3.48Å; L16-R20 PolarHBondContact O-N 3.05Å; L16-R20 VanDerWaalsContact O-N 3.13Å
17T72.3Confident79.8Confident77 Ų7797.3 Ų97.347%0.47251%0.508SS..Hα-helixtrans-65.9-37.8177.252.20000111.7L13 W14 S21L13-T17 WeakPolarHBondContact O-CG2 3.36Å; L13-T17 PolarHBondContact O-N 2.82Å; L13-T17 PolarHBondContact O-OG1 3.05Å; W14-T17 PolarHBondContact O-N 3.38Å; W14-T17 PolarHBondContact O-OG1 3.23Å; T17-S21 PolarHBondContact O-N 2.9Å
18W68.4Low80.6Confident155 Ų15595.6 Ų95.659%0.58750%0.498SS*.Hα-helixtrans-64.9-50.7174.7-94.326.6000112.9W14 Q15 L16 R20 S21 Q22W14-W18 AromaticContact CD1-CD1 3.51Å; W14-W18 AromaticContact CD1-CE2 3.95Å; W14-W18 AromaticContact CD1-CG 3.85Å; W14-W18 AromaticContact CD1-NE1 3.61Å; W14-W18 HydrophobicContact CZ2-CZ2 4.16Å; W14-W18 AromaticContact NE1-CD1 3.45Å; W14-W18 AromaticContact NE1-CD2 3.67Å; W14-W18 AromaticContact NE1-CE2 3.15Å; W14-W18 AromaticContact NE1-CG 3.87Å; W14-W18 AromaticContact NE1-CZ2 3.61Å; W14-W18 AromaticContact NE1-NE1 3.01Å; W14-W18 WeakPolarHBondContact O-CB 3.17Å; W14-W18 PolarHBondContact O-N 2.9Å; Q15-W18 PolarHBondContact O-N 2.98Å; L16-W18 VanDerWaalsContact C-N 3.33Å; W18-R20 VanDerWaalsContact C-N 3.31Å; W18-R20 PolarHBondContact O-N 2.81Å; W18-S21 WeakPolarHBondContact O-CB 3.3Å; W18-S21 PolarHBondContact O-N 2.96Å; W18-S21 VanDerWaalsContact O-N 3.09Å; W18-S21 PolarHBondContact O-OG 2.87Å; W18-Q22 WeakPolarHBondContact O-CG 3.45Å
19V69.3Low81.1Confident92 Ų92100.4 Ų100.456%0.55852%0.518SS*.Hα-helixtrans-58.7-44.7-179.71720000110.9Q15 S21 Q22Q15-V19 WeakPolarHBondContact O-CG2 3.39Å; Q15-V19 PolarHBondContact O-N 2.74Å; V19-S21 PolarHBondContact O-N 2.84Å; V19-Q22 PolarHBondContact O-N 2.93Å
20R67.9Low81.7Confident214 Ų214100.9 Ų100.981%0.80853%0.527SS*.Hα-helixtrans-60.2-30.1178.6-168.1173.7-175.7-177.91.4113.2L16 W18 Q22L16-R20 WeakPolarHBondContact O-CB 3.48Å; L16-R20 PolarHBondContact O-N 3.05Å; L16-R20 VanDerWaalsContact O-N 3.13Å; W18-R20 VanDerWaalsContact C-N 3.31Å; W18-R20 PolarHBondContact O-N 2.81Å; R20-Q22 VanDerWaalsContact C-N 3.28Å; R20-Q22 PolarHBondContact O-N 2.88Å
21S68.7Low82.3Confident69 Ų69102.7 Ų102.748%0.48353%0.53SS..Hα-helixtrans-73.6-16178.979.40000114.1T17 W18 V19T17-S21 PolarHBondContact O-N 2.9Å; W18-S21 WeakPolarHBondContact O-CB 3.3Å; W18-S21 PolarHBondContact O-N 2.96Å; W18-S21 VanDerWaalsContact O-N 3.09Å; W18-S21 PolarHBondContact O-OG 2.87Å; V19-S21 PolarHBondContact O-N 2.84Å
22Q71.1Confident83Confident109 Ų109107.6 Ų107.651%0.50955%0.552SS.*Hα-helixtrans-97.6-19.8-174.6-49.9-158.216.900113.5W18 V19 R20W18-Q22 WeakPolarHBondContact O-CG 3.45Å; V19-Q22 PolarHBondContact O-N 2.93Å; R20-Q22 VanDerWaalsContact C-N 3.28Å; R20-Q22 PolarHBondContact O-N 2.88Å
23Q83Confident83.7Confident130 Ų130105.8 Ų105.861%0.60754%0.543SS*.SBendtrans-87.6142.4-172.3-161164.1-16.300111.4
24P90.3Very high84.3Confident18 Ų18109.9 Ų109.912%0.11755%0.55CS.*PPolyproline II helixtrans-57.8145.3173.9-23.633.4000112.3C43 S44 L49 T111P24-C43 WeakPolarHBondContact CB-SG 3.38Å; P24-S44 CarbonylContact C-O 3.42Å; P24-S44 WeakPolarHBondContact CA-O 3.35Å; P24-L49 HydrophobicContact CG-CD2 4.23Å; P24-T111 HydrophobicContact CG-CG2 4.11Å
25V94.5Very high85.3Confident95 Ų95108.4 Ų108.458%0.57655%0.55SS*.EExtended strand (participates in β ladder)trans-93.9128.2177.6-179.10000109.3C43 S44V25-C43 WeakPolarHBondContact O-CA 3.43Å; V25-S44 PolarHBondContact N-O 3.37Å; V25-S44 PolarHBondContact O-N 2.78Å; V25-S44 PolarHBondContact O-OG 3.4Å
26Q96.6Very high86.4Confident53 Ų53104.9 Ų104.925%0.24855%0.546CS..EExtended strand (participates in β ladder)trans-102.9141.5177.3-71.9-174.1-115.800112.9N42 C43 Y107 C109Q26-N42 CarbonylContact C-O 3.53Å; Q26-N42 WeakPolarHBondContact CA-O 3.39Å; Q26-C43 HydrophobicContact CG-CB 4.48Å; Q26-Y107 PolarHBondContact NE2-O 3.12Å; Q26-C109 WeakPolarHBondContact CG-SG 3.48Å
27S97.5Very high87.5Confident67 Ų67103.8 Ų103.847%0.46954%0.539SS..EExtended strand (participates in β ladder)trans-149.4138.3176.8-177.50000111.9N42S27-N42 PolarHBondContact N-O 2.98Å; S27-N42 PolarHBondContact O-N 2.83Å
28P97.4Very high88.8Confident53 Ų53105.2 Ų105.234%0.34454%0.543SS..  cis-72161.3-3.832.1-35.4000111.9V31 V40P28-V31 HydrophobicContact CG-CB 4.21Å; P28-V40 WeakPolarHBondContact CD-O 3.2Å
29Q94.8Very high90.1Very high200 Ų20098.4 Ų98.494%0.93552%0.52SS*.SBendtrans-72.4-31.3176-69.7-175.11.100112.5
30A96Very high91.5Very high89 Ų8996.8 Ų96.874%0.73651%0.511SS*.  trans-152.4147.4175.500000109
31V95.5Very high92.9Very high78 Ų7887.5 Ų87.547%0.47348%0.476SS..  trans-143.6139173.164.80000108.2P28 L33P28-V31 HydrophobicContact CG-CB 4.21Å; V31-L33 HydrophobicContact CG1-CD1 4.12Å; V31-L33 HydrophobicContact CG1-CG 4.17Å; V31-L33 HydrophobicContact CG2-CD2 3.57Å; V31-L33 HydrophobicContact CG2-CG 3.92Å
32I95.7Very high94.3Very high169 Ų16986.3 Ų86.387%0.86747%0.465SS*.  trans-109124.2172.9-59.5174.7000106
33L93.8Very high95.6Very high60 Ų6081.1 Ų81.131%0.31444%0.441SS..  trans-125.1149.5-174.1-58.7167.4000110.1V31 E37 A39V31-L33 HydrophobicContact CG1-CD1 4.12Å; V31-L33 HydrophobicContact CG1-CG 4.17Å; V31-L33 HydrophobicContact CG2-CD2 3.57Å; V31-L33 HydrophobicContact CG2-CG 3.92Å; L33-E37 WeakPolarHBondContact CA-OE2 3.31Å; L33-E37 HydrophobicContact CB-CB 4.43Å; L33-E37 HydrophobicContact CD2-CB 4.31Å; L33-A39 HydrophobicContact CD1-CB 3.42Å; L33-A39 VanDerWaalsContact CD1-CB 3.42Å; L33-A39 HydrophobicContact CD2-CB 4.17Å; L33-A39 HydrophobicContact CG-CB 4.4Å
34R95.7Very high96.2Very high195 Ų19577 Ų7774%0.73643%0.426SS*.  trans-85.9156.8163.8-61.9177.8175.4-177.9-0.3109.7G36 E37R34-G36 PolarHBondContact O-N 3.17Å; R34-E37 HydrophobicContact CB-CG 4.11Å; R34-E37 PolarHBondContact N-OE2 2.79Å; R34-E37 WeakPolarHBondContact O-CB 3.35Å; R34-E37 PolarHBondContact O-N 3.29Å; R34-E37 VanDerWaalsContact O-N 3.15Å
35E95.6Very high96.3Very high125 Ų12577.1 Ų77.158%0.58443%0.428SS*.THydrogen-bonded Turntrans-59.6139.9171.4-67.7-165.6126.300110.6E37 S99 L101E35-E37 VanDerWaalsContact C-N 3.31Å; E35-S99 CarbonylContact C-O 3.5Å; E35-S99 VanDerWaalsContact CA-O 3.24Å; E35-S99 WeakPolarHBondContact CA-O 3.39Å; E35-L101 HydrophobicContact CG-CG 4.17Å; E35-L101 VanDerWaalsContact OE1-CG 3.3Å; E35-L101 WeakPolarHBondContact OE1-CG 3.38Å; E35-L101 PolarHBondContact OE1-N 2.79Å
36G96.8Very high96.1Very high49 Ų4978.2 Ų78.251%0.50544%0.439SS..THydrogen-bonded Turntrans86.4-12.4-174.300000114.9R34 S99R34-G36 PolarHBondContact O-N 3.17Å; G36-S99 PolarHBondContact N-O 2.93Å
37E97.7Very high95.7Very high82 Ų8280.2 Ų80.238%0.38345%0.447SS..  trans-77.5150.3175-67.2-177.6155.600111.9L33 R34 E35 S99L33-E37 WeakPolarHBondContact CA-OE2 3.31Å; L33-E37 HydrophobicContact CB-CB 4.43Å; L33-E37 HydrophobicContact CD2-CB 4.31Å; R34-E37 HydrophobicContact CB-CG 4.11Å; R34-E37 PolarHBondContact N-OE2 2.79Å; R34-E37 WeakPolarHBondContact O-CB 3.35Å; R34-E37 PolarHBondContact O-N 3.29Å; R34-E37 VanDerWaalsContact O-N 3.15Å; E35-E37 VanDerWaalsContact C-N 3.31Å; E37-S99 WeakPolarHBondContact O-CB 3.22Å; E37-S99 PolarHBondContact O-N 3.46Å; E37-S99 PolarHBondContact O-OG 2.65Å
38D97.9Very high95.3Very high107 Ų10779.3 Ų79.357%0.57244%0.443SS*.  trans-94150.8175-64.9-15000110.5L96 T97 A98D38-L96 CarbonylContact C-O 3.56Å; D38-L96 VanDerWaalsContact CA-O 3.23Å; D38-L96 WeakPolarHBondContact CA-O 3.37Å; D38-T97 WeakPolarHBondContact OD1-CA 3.34Å; D38-A98 PolarHBondContact OD1-N 2.94Å
39A96.8Very high95Very high12 Ų1277.1 Ų77.110%0.09943%0.429CS..EExtended strand (participates in β ladder)trans-142152.4171.900000112.4L33 Y95 L96L33-A39 HydrophobicContact CD1-CB 3.42Å; L33-A39 VanDerWaalsContact CD1-CB 3.42Å; L33-A39 HydrophobicContact CD2-CB 4.17Å; L33-A39 HydrophobicContact CG-CB 4.4Å; A39-Y95 WeakPolarHBondContact O-CA 3.32Å; A39-L96 HydrophobicContact CB-CB 4.45Å; A39-L96 PolarHBondContact N-O 2.78Å; A39-L96 PolarHBondContact O-N 2.85Å
40V98.3Very high94.7Very high59 Ų5976 Ų7636%0.35842%0.417SS..EExtended strand (participates in β ladder)trans-127126.9176.3-172.60000109.1P28 L94 Y95P28-V40 WeakPolarHBondContact CD-O 3.2Å; V40-L94 CarbonylContact C-O 3.5Å; V40-L94 VanDerWaalsContact CA-O 3.3Å; V40-L94 WeakPolarHBondContact CA-O 3.5Å; V40-Y95 HydrophobicContact CB-CD1 4.42Å; V40-Y95 HydrophobicContact CG1-CD1 4.03Å; V40-Y95 HydrophobicContact CG1-CE1 3.9Å; V40-Y95 HydrophobicContact CG2-CD1 3.62Å; V40-Y95 HydrophobicContact CG2-CE1 4Å
41I98.3Very high94.6Very high18 Ų1872 Ų729%0.09238%0.384CS..EExtended strand (participates in β ladder)trans-111.3117174.4-51.2178.7000107.1W54 S93 L94 Y107I41-W54 HydrophobicContact CB-CH2 4.32Å; I41-W54 HydrophobicContact CB-CZ3 4.34Å; I41-W54 HydrophobicContact CG2-CH2 4.05Å; I41-W54 HydrophobicContact CG2-CZ3 3.96Å; I41-W54 VanDerWaalsContact O-CH2 3.3Å; I41-W54 WeakPolarHBondContact O-CH2 3.48Å; I41-S93 CarbonylContact O-C 3.57Å; I41-S93 WeakPolarHBondContact O-CA 3.19Å; I41-L94 HydrophobicContact CB-CB 4.35Å; I41-L94 HydrophobicContact CD1-CD2 4.45Å; I41-L94 PolarHBondContact N-O 3.37Å; I41-L94 PolarHBondContact O-N 2.97Å; I41-Y107 VanDerWaalsContact CD1-CB 3.5Å; I41-Y107 HydrophobicContact CD1-CD1 4.47Å; I41-Y107 HydrophobicContact CD1-CD2 3.72Å; I41-Y107 HydrophobicContact CD1-CG 3.65Å
42N98.1Very high94.6Very high45 Ų4568.4 Ų68.424%0.24136%0.362CS..EExtended strand (participates in β ladder)trans-95142.5179-61.5-61.5000110Q26 S27 Q91 S92 S93Q26-N42 CarbonylContact C-O 3.53Å; Q26-N42 WeakPolarHBondContact CA-O 3.39Å; S27-N42 PolarHBondContact N-O 2.98Å; S27-N42 PolarHBondContact O-N 2.83Å; N42-Q91 PolarHBondContact OD1-NE2 2.86Å; N42-S92 WeakPolarHBondContact CA-O 3.47Å; N42-S93 WeakPolarHBondContact OD1-CB 3.31Å; N42-S93 PolarHBondContact OD1-OG 3.47Å
43C97.2Very high94.7Very high0 Ų061.2 Ų61.20%033%0.325CS..EExtended strand (participates in β ladder)trans-127.1109.6172.4178.80000107.7P24 V25 Q26 W54 Q91 S92 C109P24-C43 WeakPolarHBondContact CB-SG 3.38Å; V25-C43 WeakPolarHBondContact O-CA 3.43Å; Q26-C43 HydrophobicContact CG-CB 4.48Å; C43-W54 HydrophobicContact CB-CH2 3.64Å; C43-W54 HydrophobicContact CB-CZ2 3.68Å; C43-Q91 CarbonylContact O-C 3.59Å; C43-Q91 VanDerWaalsContact O-CA 3.28Å; C43-Q91 WeakPolarHBondContact O-CA 3.1Å; C43-S92 PolarHBondContact N-O 3.37Å; C43-S92 PolarHBondContact O-N 3.32Å; C43-C109 HydrophobicContact CB-CB 3.46Å; C43-C109 VanDerWaalsContact CB-CB 3.46Å; C43-C109 WeakPolarHBondContact CB-SG 3.49Å; C43-C109 WeakPolarHBondContact SG-CB 3.27Å; C43-C109 CovalentContact SG-SG 2.02Å; C43-C109 PolarHBondContact SG-SG 3.48Å
44S95.7Very high94.9Very high44 Ų4458.4 Ų58.431%0.30831%0.31SS..EExtended strand (participates in β ladder)trans-120.6144.6-17655.90000111.3P24 V25 Q90P24-S44 CarbonylContact C-O 3.42Å; P24-S44 WeakPolarHBondContact CA-O 3.35Å; V25-S44 PolarHBondContact N-O 3.37Å; V25-S44 PolarHBondContact O-N 2.78Å; V25-S44 PolarHBondContact O-OG 3.4Å; S44-Q90 WeakPolarHBondContact CA-O 3.27Å
45S93.1Very high95Very high20 Ų2052.8 Ų52.814%0.1429%0.289CS..  trans-128.1146.8175-173.60000110.9K47 Q90S45-K47 WeakPolarHBondContact CB-O 3.13Å; S45-K47 PolarHBondContact OG-N 2.91Å; S45-K47 VanDerWaalsContact OG-N 3.09Å; S45-K47 PolarHBondContact OG-O 3.48Å; S45-Q90 PolarHBondContact N-O 3.34Å; S45-Q90 VanDerWaalsContact O-CB 3.32Å; S45-Q90 WeakPolarHBondContact O-CB 3.34Å
46S90Very high95.1Very high117 Ų11748.3 Ų48.382%0.81827%0.267SS*.SBendtrans-78-12.6167.457.80000112.4
47K88Confident95.1Very high95 Ų9548.7 Ų48.741%0.41326%0.256SS..SBendtrans-103.8163.3176.1-63.3179.4-178.4-176.70110.2S45 L49S45-K47 WeakPolarHBondContact CB-O 3.13Å; S45-K47 PolarHBondContact OG-N 2.91Å; S45-K47 VanDerWaalsContact OG-N 3.09Å; S45-K47 PolarHBondContact OG-O 3.48Å; K47-L49 PolarHBondContact O-N 3.07Å
48A90.1Very high95.1Very high48 Ų4848.8 Ų48.840%0.39726%0.255SS..PPolyproline II helixtrans-59.4128.5171.600000110.8Y50A48-Y50 HydrophobicContact CB-CE1 4.3Å; A48-Y50 HydrophobicContact CB-CE2 4.24Å
49L89.4Confident94.9Very high7 Ų752.8 Ų52.84%0.03727%0.27CS..PPolyproline II helixtrans-95.4118.9167.8-64.9176.1000107.3P24 K47 V52 F85 Q90 T111P24-L49 HydrophobicContact CG-CD2 4.23Å; K47-L49 PolarHBondContact O-N 3.07Å; L49-V52 HydrophobicContact CB-CG2 4.12Å; L49-V52 HydrophobicContact CD1-CG2 3.91Å; L49-V52 HydrophobicContact CG-CG2 4.47Å; L49-F85 HydrophobicContact CB-CE2 3.9Å; L49-F85 HydrophobicContact CB-CZ 3.79Å; L49-F85 HydrophobicContact CD1-CE2 4.2Å; L49-F85 WeakPolarHBondContact O-CZ 3.48Å; L49-Q90 VanDerWaalsContact CD1-O 3.31Å; L49-Q90 WeakPolarHBondContact CD1-O 3.48Å; L49-T111 HydrophobicContact CD2-CG2 4.1Å
50Y89.8Confident94.8Very high177 Ų17756 Ų5669%0.69431%0.305SS*.SBendtrans-94.5-31.4175.8-59.8-72.5000111.6A48A48-Y50 HydrophobicContact CB-CE1 4.3Å; A48-Y50 HydrophobicContact CB-CE2 4.24Å
51S93.4Very high94.8Very high6 Ų658 Ų584%0.04231%0.31CS..  trans-140.4148.2172.964.30000109.4H53 L69 T111 E112S51-H53 PolarHBondContact OG-CE1 2.97Å; S51-L69 CarbonylContact C-O 3.5Å; S51-L69 VanDerWaalsContact CA-O 3.27Å; S51-L69 WeakPolarHBondContact CA-O 3.39Å; S51-T111 WeakPolarHBondContact O-CA 3.49Å; S51-T111 WeakPolarHBondContact O-CB 3.22Å; S51-T111 PolarHBondContact O-OG1 3.38Å; S51-E112 PolarHBondContact OG-N 2.8Å
52V96.1Very high94.7Very high1 Ų160.6 Ų60.61%0.00633%0.334CS..EExtended strand (participates in β ladder)trans-128.3120.8172.3-172.10000109.6L49 I68 L69 F85 C109 G110L49-V52 HydrophobicContact CB-CG2 4.12Å; L49-V52 HydrophobicContact CD1-CG2 3.91Å; L49-V52 HydrophobicContact CG-CG2 4.47Å; V52-I68 CarbonylContact O-C 3.55Å; V52-I68 WeakPolarHBondContact O-CA 3.22Å; V52-L69 PolarHBondContact N-O 3.23Å; V52-L69 PolarHBondContact O-N 2.81Å; V52-F85 HydrophobicContact CG2-CD2 4.11Å; V52-F85 HydrophobicContact CG2-CE2 4.26Å; V52-F85 HydrophobicContact CG2-CG 4.43Å; V52-C109 HydrophobicContact CG1-CB 4.4Å; V52-G110 WeakPolarHBondContact CA-O 3.43Å
53H97.1Very high94.6Very high19 Ų1961.8 Ų61.89%0.08834%0.344CS..EExtended strand (participates in β ladder)trans-102.2134.2177-59.179000109S51 Y55 I68 C109 G110S51-H53 PolarHBondContact OG-CE1 2.97Å; H53-Y55 HydrophobicContact CB-CD2 4.31Å; H53-Y55 HydrophobicContact CB-CE2 3.45Å; H53-Y55 VanDerWaalsContact CB-CE2 3.45Å; H53-I68 WeakPolarHBondContact NE2-CD1 3.37Å; H53-C109 CarbonylContact O-C 3.51Å; H53-C109 VanDerWaalsContact O-CA 3.22Å; H53-C109 WeakPolarHBondContact O-CA 3.44Å; H53-G110 PolarHBondContact N-O 2.76Å; H53-G110 PolarHBondContact O-N 3.24Å
54W98Very high94.6Very high0 Ų065.9 Ų65.90%037%0.369CS..EExtended strand (participates in β ladder)trans-111.2133.1172.6-74.8101.7000110.4I41 C43 L66 M67 S92 L94 F108 C109I41-W54 HydrophobicContact CB-CH2 4.32Å; I41-W54 HydrophobicContact CB-CZ3 4.34Å; I41-W54 HydrophobicContact CG2-CH2 4.05Å; I41-W54 HydrophobicContact CG2-CZ3 3.96Å; I41-W54 VanDerWaalsContact O-CH2 3.3Å; I41-W54 WeakPolarHBondContact O-CH2 3.48Å; C43-W54 HydrophobicContact CB-CH2 3.64Å; C43-W54 HydrophobicContact CB-CZ2 3.68Å; W54-L66 HydrophobicContact CB-CB 4.35Å; W54-L66 HydrophobicContact CB-CD1 4.45Å; W54-L66 WeakPolarHBondContact O-CB 3.17Å; W54-L66 PolarHBondContact O-N 3.2Å; W54-M67 HydrophobicContact CB-CG 4.24Å; W54-M67 PolarHBondContact N-O 3.43Å; W54-S92 PolarHBondContact NE1-OG 2.77Å; W54-L94 HydrophobicContact CB-CD1 4.23Å; W54-L94 HydrophobicContact CD2-CB 3.84Å; W54-L94 HydrophobicContact CD2-CD1 4.12Å; W54-L94 HydrophobicContact CD2-CD2 4.28Å; W54-L94 HydrophobicContact CD2-CG 4.31Å; W54-L94 HydrophobicContact CE3-CB 3.9Å; W54-L94 HydrophobicContact CE3-CD2 3.87Å; W54-L94 HydrophobicContact CE3-CG 4.33Å; W54-L94 HydrophobicContact CG-CD1 3.98Å; W54-L94 HydrophobicContact CH2-CB 3.84Å; W54-L94 HydrophobicContact CZ2-CB 3.79Å; W54-L94 HydrophobicContact CZ3-CB 3.9Å; W54-L94 HydrophobicContact CZ3-CD2 4.25Å; W54-F108 WeakPolarHBondContact CA-O 3.33Å; W54-C109 HydrophobicContact CD2-CB 4.27Å; W54-C109 HydrophobicContact CE3-CB 3.99Å; W54-C109 HydrophobicContact CH2-CB 4.01Å; W54-C109 HydrophobicContact CZ2-CB 4.26Å; W54-C109 HydrophobicContact CZ3-CB 3.86Å
55Y97.6Very high94.7Very high77 Ų7768.7 Ų68.730%0.30238%0.376SS..EExtended strand (participates in β ladder)trans-126.2155.2177.1-58.7-95.7000110.4H53 V64 F65 Y107 F108H53-Y55 HydrophobicContact CB-CD2 4.31Å; H53-Y55 HydrophobicContact CB-CE2 3.45Å; H53-Y55 VanDerWaalsContact CB-CE2 3.45Å; Y55-V64 CarbonylContact C-O 3.57Å; Y55-V64 VanDerWaalsContact CA-O 3.23Å; Y55-V64 WeakPolarHBondContact CA-O 3.23Å; Y55-F65 HydrophobicContact CD1-CB 4.13Å; Y55-F65 HydrophobicContact CE1-CB 3.96Å; Y55-F65 HydrophobicContact CE1-CD2 4.02Å; Y55-Y107 WeakPolarHBondContact O-CA 3.45Å; Y55-F108 PolarHBondContact N-O 2.84Å; Y55-F108 PolarHBondContact O-N 2.97Å
56R97Very high94.9Very high32 Ų3270.2 Ų70.212%0.12138%0.382CS..EExtended strand (participates in β ladder)trans-128.6136.9170.8-180-178.4175-145-14.5110.6K58 V64 L66 S102 Y103 S104 T106 Y107R56-K58 VanDerWaalsContact NH2-CE 3.35Å; R56-V64 PolarHBondContact N-O 2.85Å; R56-V64 PolarHBondContact O-N 3.24Å; R56-L66 HydrophobicContact CB-CD1 3.98Å; R56-L66 HydrophobicContact CB-CD2 4.05Å; R56-L66 HydrophobicContact CB-CG 4.11Å; R56-S102 PolarHBondContact NH1-O 3.01Å; R56-S102 VanDerWaalsContact NH2-C 3.33Å; R56-S102 PolarHBondContact NH2-O 3.22Å; R56-Y103 VanDerWaalsContact CZ-C 3.49Å; R56-Y103 VanDerWaalsContact CZ-CA 3.43Å; R56-Y103 PolarHBondContact NE-O 2.91Å; R56-Y103 PolarHBondContact NH2-O 3.44Å; R56-S104 PolarHBondContact NH2-O 2.93Å; R56-T106 CarbonylContact C-O 3.52Å; R56-T106 WeakPolarHBondContact CA-O 3.48Å; R56-Y107 HydrophobicContact CB-CD1 4.04Å; R56-Y107 HydrophobicContact CB-CE1 3.97Å; R56-Y107 HydrophobicContact CG-CD1 4.21Å; R56-Y107 HydrophobicContact CG-CE1 3.89Å; R56-Y107 HydrophobicContact CG-CE2 4.38Å
57Q97.6Very high95.2Very high57 Ų5765.5 Ų65.527%0.26635%0.348SS..EExtended strand (participates in β ladder)trans-123.9118.7175-172.5-179.929.500109.6E61 P63 G105 T106 F108Q57-E61 WeakPolarHBondContact CG-O 3.38Å; Q57-E61 PolarHBondContact NE2-O 3Å; Q57-P63 HydrophobicContact CB-CB 4.46Å; Q57-P63 HydrophobicContact CB-CG 4.34Å; Q57-P63 HydrophobicContact CG-CG 4.33Å; Q57-G105 CarbonylContact O-C 3.57Å; Q57-G105 VanDerWaalsContact O-CA 3.22Å; Q57-G105 WeakPolarHBondContact O-CA 3.34Å; Q57-T106 PolarHBondContact N-O 2.92Å; Q57-T106 PolarHBondContact O-N 3.28Å; Q57-F108 HydrophobicContact CB-CD2 4.41Å; Q57-F108 HydrophobicContact CB-CE2 3.69Å
58K96.7Very high95.7Very high83 Ų8363 Ų6336%0.36134%0.338SS..  trans-77.4158.8166.7-72.3177.1-179.7172.80110.1R56 G60 E61R56-K58 VanDerWaalsContact NH2-CE 3.35Å; K58-G60 PolarHBondContact O-N 2.83Å; K58-E61 HydrophobicContact CB-CB 4.18Å; K58-E61 HydrophobicContact CB-CG 4.12Å; K58-E61 WeakPolarHBondContact CD-OE1 3.49Å; K58-E61 PolarHBondContact O-N 2.99Å
59H94.2Very high96Very high191 Ų19160.7 Ų60.788%0.88432%0.319SS*.THydrogen-bonded Turntrans-57125.6178-174.774.7000111.2E61H59-E61 VanDerWaalsContact C-N 3.25Å; H59-E61 PolarHBondContact O-N 3Å
60G95.8Very high96.3Very high81 Ų8165 Ų6584%0.83534%0.341SS*.THydrogen-bonded Turntrans78.2-0.4-179.400000115.5K58K58-G60 PolarHBondContact O-N 2.83Å
61E96.8Very high96.5Very high101 Ų10163.9 Ų63.947%0.47234%0.34SS..SBendtrans-106166179.9-64.1179.6-150.400111.5Q57 K58 H59Q57-E61 WeakPolarHBondContact CG-O 3.38Å; Q57-E61 PolarHBondContact NE2-O 3Å; K58-E61 HydrophobicContact CB-CB 4.18Å; K58-E61 HydrophobicContact CB-CG 4.12Å; K58-E61 WeakPolarHBondContact CD-OE1 3.49Å; K58-E61 PolarHBondContact O-N 2.99Å; H59-E61 VanDerWaalsContact C-N 3.25Å; H59-E61 PolarHBondContact O-N 3Å
62A96.9Very high96.5Very high71 Ų7165.1 Ų65.159%0.58735%0.354SS*.  trans-77155.617100000111.2V64A62-V64 PolarHBondContact O-N 3.21Å
63P97Very high96.4Very high71 Ų7168.1 Ų68.146%0.46139%0.385SS..  trans-60.2130.9170.5-22.433.8000111.8Q57Q57-P63 HydrophobicContact CB-CB 4.46Å; Q57-P63 HydrophobicContact CB-CG 4.34Å; Q57-P63 HydrophobicContact CG-CG 4.33Å
64V96.9Very high96.4Very high85 Ų8569.4 Ų69.452%0.51539%0.391SS..EExtended strand (participates in β ladder)trans-108.2132.3177.3179.30000109Y55 R56 A62Y55-V64 CarbonylContact C-O 3.57Å; Y55-V64 VanDerWaalsContact CA-O 3.23Å; Y55-V64 WeakPolarHBondContact CA-O 3.23Å; R56-V64 PolarHBondContact N-O 2.85Å; R56-V64 PolarHBondContact O-N 3.24Å; A62-V64 PolarHBondContact O-N 3.21Å
65F96.7Very high96.4Very high103 Ų10376.9 Ų76.945%0.45243%0.426SS..EExtended strand (participates in β ladder)trans-64.8132.8175174.3-102.4000111Y55 M67 I68Y55-F65 HydrophobicContact CD1-CB 4.13Å; Y55-F65 HydrophobicContact CE1-CB 3.96Å; Y55-F65 HydrophobicContact CE1-CD2 4.02Å; F65-M67 VanDerWaalsContact CE2-O 3.31Å; F65-M67 WeakPolarHBondContact CE2-O 3.3Å; F65-M67 VanDerWaalsContact CZ-CA 3.41Å; F65-I68 HydrophobicContact CE2-CB 4.02Å; F65-I68 HydrophobicContact CZ-CB 3.88Å; F65-I68 HydrophobicContact CZ-CG2 4.01Å
66L97.1Very high96.4Very high53 Ų5376.7 Ų76.728%0.27743%0.427SS..EExtended strand (participates in β ladder)trans-101-58.1173.9-61.6177.8000111W54 R56 I81 L94 Y107W54-L66 HydrophobicContact CB-CB 4.35Å; W54-L66 HydrophobicContact CB-CD1 4.45Å; W54-L66 WeakPolarHBondContact O-CB 3.17Å; W54-L66 PolarHBondContact O-N 3.2Å; R56-L66 HydrophobicContact CB-CD1 3.98Å; R56-L66 HydrophobicContact CB-CD2 4.05Å; R56-L66 HydrophobicContact CB-CG 4.11Å; L66-I81 HydrophobicContact CD1-CG2 4.39Å; L66-L94 HydrophobicContact CD1-CD2 4.4Å; L66-Y107 HydrophobicContact CD1-CD1 4.01Å; L66-Y107 HydrophobicContact CD1-CE1 3.96Å
67M97.4Very high96.3Very high18 Ų1877.7 Ų77.79%0.08945%0.447CS..EExtended strand (participates in β ladder)trans-165.2162.6-174.162.1-167.779.100112.2W54 F65 K76 I81 A83 L94W54-M67 HydrophobicContact CB-CG 4.24Å; W54-M67 PolarHBondContact N-O 3.43Å; F65-M67 VanDerWaalsContact CE2-O 3.31Å; F65-M67 WeakPolarHBondContact CE2-O 3.3Å; F65-M67 VanDerWaalsContact CZ-CA 3.41Å; M67-K76 HydrophobicContact SD-CB 4.11Å; M67-I81 HydrophobicContact CE-CG2 4.03Å; M67-A83 HydrophobicContact CG-CB 4.33Å; M67-A83 HydrophobicContact SD-CB 3.48Å; M67-A83 WeakPolarHBondContact SD-CB 3.47Å; M67-L94 HydrophobicContact CE-CD1 4.39Å
68I97.5Very high96Very high42 Ų4281.4 Ų81.422%0.21546%0.464CS..EExtended strand (participates in β ladder)trans-126.7133.4175.9-172.6-179.6000110V52 H53 F65 L70 K76V52-I68 CarbonylContact O-C 3.55Å; V52-I68 WeakPolarHBondContact O-CA 3.22Å; H53-I68 WeakPolarHBondContact NE2-CD1 3.37Å; F65-I68 HydrophobicContact CE2-CB 4.02Å; F65-I68 HydrophobicContact CZ-CB 3.88Å; F65-I68 HydrophobicContact CZ-CG2 4.01Å; I68-L70 HydrophobicContact CD1-CD2 3.5Å; I68-L70 VanDerWaalsContact CD1-CD2 3.5Å; I68-L70 HydrophobicContact CD1-CG 4.18Å; I68-L70 HydrophobicContact CG1-CD2 3.98Å; I68-L70 HydrophobicContact CG1-CG 4.3Å; I68-K76 VanDerWaalsContact O-CD 3.29Å; I68-K76 WeakPolarHBondContact O-CD 3.31Å; I68-K76 PolarHBondContact O-NZ 3.03Å
69L97.9Very high95.7Very high0 Ų084 Ų840%048%0.482CS..EExtended strand (participates in β ladder)trans-110.3122.2170.9-55.699000108.2S51 V52 E74 A83 F85S51-L69 CarbonylContact C-O 3.5Å; S51-L69 VanDerWaalsContact CA-O 3.27Å; S51-L69 WeakPolarHBondContact CA-O 3.39Å; V52-L69 PolarHBondContact N-O 3.23Å; V52-L69 PolarHBondContact O-N 2.81Å; L69-E74 WeakPolarHBondContact CA-OE2 3.34Å; L69-E74 HydrophobicContact CD2-CB 4.4Å; L69-E74 WeakPolarHBondContact CD2-O 2.85Å; L69-A83 HydrophobicContact CD1-CB 3.77Å; L69-A83 HydrophobicContact CD2-CB 4.27Å; L69-F85 HydrophobicContact CB-CB 3.82Å; L69-F85 HydrophobicContact CD2-CB 3.85Å; L69-F85 HydrophobicContact CG-CB 4.39Å
70L95.6Very high95.8Very high96 Ų9678.3 Ų78.350%0.50345%0.454SS..  trans-105.2-18.2-172.9-67.7173.8000112.9I68 E74I68-L70 HydrophobicContact CD1-CD2 3.5Å; I68-L70 VanDerWaalsContact CD1-CD2 3.5Å; I68-L70 HydrophobicContact CD1-CG 4.18Å; I68-L70 HydrophobicContact CG1-CD2 3.98Å; I68-L70 HydrophobicContact CG1-CG 4.3Å; L70-E74 PolarHBondContact N-OE2 2.69Å
71K93Very high95.8Very high154 Ų15475.3 Ų75.367%0.6742%0.419SS*.SBendtrans-133.9144.3-174.6-63.6-177-177.4178.90112.1G73 E74 F85K71-G73 PolarHBondContact O-N 2.02Å; K71-E74 PolarHBondContact N-OE2 2.68Å; K71-E74 VanDerWaalsContact N-OE2 3.14Å; K71-E74 WeakPolarHBondContact O-CB 3.1Å; K71-E74 PolarHBondContact O-N 2.95Å; K71-F85 WeakPolarHBondContact O-CD1 3.44Å
72G92.7Very high95.9Very high33 Ų3372.7 Ų72.734%0.3441%0.412SS..THydrogen-bonded Turntrans-55.4133.617000000111.9E74 E87G72-E74 VanDerWaalsContact C-N 3.27Å; G72-E74 PolarHBondContact O-N 2.94Å; G72-E87 WeakPolarHBondContact CA-OE2 3.47Å
73G94.9Very high96Very high63 Ų6369.4 Ų69.465%0.64939%0.385SS*.THydrogen-bonded Turntrans83.9-5.2-176.800000114.4K71 F85K71-G73 PolarHBondContact O-N 2.02Å; G73-F85 WeakPolarHBondContact CA-O 3.22Å; G73-F85 PolarHBondContact N-O 3.09Å
74E97Very high96Very high47 Ų4766.9 Ų66.922%0.2237%0.369CS..  trans-64.8142.7177.9-168.4170.2-163.800111.2L69 L70 K71 G72 K76 S84 F85L69-E74 WeakPolarHBondContact CA-OE2 3.34Å; L69-E74 HydrophobicContact CD2-CB 4.4Å; L69-E74 WeakPolarHBondContact CD2-O 2.85Å; L70-E74 PolarHBondContact N-OE2 2.69Å; K71-E74 PolarHBondContact N-OE2 2.68Å; K71-E74 VanDerWaalsContact N-OE2 3.14Å; K71-E74 WeakPolarHBondContact O-CB 3.1Å; K71-E74 PolarHBondContact O-N 2.95Å; G72-E74 VanDerWaalsContact C-N 3.27Å; G72-E74 PolarHBondContact O-N 2.94Å; E74-K76 HydrophobicContact CG-CG 4.34Å; E74-K76 WeakPolarHBondContact OE1-CE 3.36Å; E74-K76 IonicContact OE1-NZ 2.68Å; E74-K76 PolarHBondContact OE1-NZ 3.14Å; E74-K76 IonicContact OE2-NZ 3.96Å; E74-S84 WeakPolarHBondContact O-CA 3.29Å; E74-F85 PolarHBondContact O-N 2.79Å
75Q97.7Very high96.1Very high157 Ų15763.1 Ų63.173%0.73435%0.345SS*.EExtended strand (participates in β ladder)trans-129.5133.8170.8-65-175.9-1.900108.4A83Q75-A83 VanDerWaalsContact CA-O 3.31Å; Q75-A83 WeakPolarHBondContact CA-O 2.96Å
76K97.9Very high96.1Very high73 Ų7361.1 Ų61.132%0.31734%0.339SS..EExtended strand (participates in β ladder)trans-137.2155176-74.5-171.5175.11420109.7M67 I68 E74 S82 A83M67-K76 HydrophobicContact SD-CB 4.11Å; I68-K76 VanDerWaalsContact O-CD 3.29Å; I68-K76 WeakPolarHBondContact O-CD 3.31Å; I68-K76 PolarHBondContact O-NZ 3.03Å; E74-K76 HydrophobicContact CG-CG 4.34Å; E74-K76 WeakPolarHBondContact OE1-CE 3.36Å; E74-K76 IonicContact OE1-NZ 2.68Å; E74-K76 PolarHBondContact OE1-NZ 3.14Å; E74-K76 IonicContact OE2-NZ 3.96Å; K76-S82 CarbonylContact O-C 3.55Å; K76-S82 WeakPolarHBondContact O-CA 3.49Å; K76-S82 WeakPolarHBondContact O-CB 3.49Å; K76-A83 PolarHBondContact N-O 3.2Å; K76-A83 PolarHBondContact O-N 3.35Å
77G95.4Very high95.9Very high52 Ų5263.8 Ų63.854%0.53635%0.351SS..EExtended strand (participates in β ladder)trans-175.2163174.700000112.1I81G77-I81 CarbonylContact C-O 3.58Å; G77-I81 WeakPolarHBondContact CA-O 3.19Å
78H91.9Very high95.8Very high135 Ų13572.8 Ų72.863%0.62539%0.389SS*.EExtended strand (participates in β ladder)trans-139.1131.4170.4-173.2-82.6000107.7K80 I81H78-K80 PolarHBondContact O-N 3.49Å; H78-I81 PolarHBondContact N-O 3.41Å; H78-I81 PolarHBondContact O-N 2.84Å; H78-I81 VanDerWaalsContact O-N 3.08Å; H78-I81 VanDerWaalsContact O-O 3.08Å
79D90.1Very high95.7Very high138 Ų13877.5 Ų77.574%0.73841%0.408SS*.THydrogen-bonded Turntrans50.3-117.6-173.4-53.7-41.3000112.6
80K94.8Very high95.5Very high71 Ų7179.6 Ų79.631%0.30942%0.418SS..THydrogen-bonded Turntrans-962.7-175-69.8176.6171.5-171.90113.6H78 T97 A98 Y103H78-K80 PolarHBondContact O-N 3.49Å; K80-T97 VanDerWaalsContact CA-OG1 3.29Å; K80-T97 WeakPolarHBondContact CA-OG1 3.41Å; K80-T97 VanDerWaalsContact CB-O 3.3Å; K80-T97 WeakPolarHBondContact CB-O 3.3Å; K80-T97 WeakPolarHBondContact CB-OG1 3.38Å; K80-T97 WeakPolarHBondContact CD-O 3.27Å; K80-T97 PolarHBondContact O-N 3.23Å; K80-T97 PolarHBondContact O-OG1 2.92Å; K80-A98 HydrophobicContact CD-CB 4.09Å; K80-A98 PolarHBondContact NZ-O 3.4Å; K80-Y103 HydrophobicContact CB-CE2 3.91Å; K80-Y103 HydrophobicContact CD-CE2 4.14Å
81I97Very high95.6Very high19 Ų1977.7 Ų77.710%0.09741%0.406CS..EExtended strand (participates in β ladder)trans-114.1116.4178.6-54.4-173.7000108.4L66 M67 G77 H78 L94 Y95 L96 Y103L66-I81 HydrophobicContact CD1-CG2 4.39Å; M67-I81 HydrophobicContact CE-CG2 4.03Å; G77-I81 CarbonylContact C-O 3.58Å; G77-I81 WeakPolarHBondContact CA-O 3.19Å; H78-I81 PolarHBondContact N-O 3.41Å; H78-I81 PolarHBondContact O-N 2.84Å; H78-I81 VanDerWaalsContact O-N 3.08Å; H78-I81 VanDerWaalsContact O-O 3.08Å; I81-L94 HydrophobicContact CG2-CD1 3.84Å; I81-L94 HydrophobicContact CG2-CG 4.42Å; I81-Y95 WeakPolarHBondContact CA-O 3.5Å; I81-L96 HydrophobicContact CB-CD2 4.28Å; I81-L96 HydrophobicContact CD1-CD2 3.88Å; I81-L96 HydrophobicContact CG1-CD2 3.68Å; I81-L96 HydrophobicContact CG2-CD2 3.93Å; I81-Y103 HydrophobicContact CD1-CD1 4.25Å; I81-Y103 HydrophobicContact CD1-CE1 4.29Å; I81-Y103 HydrophobicContact CG1-CE2 4.5Å
82S98.2Very high95.8Very high45 Ų4570.3 Ų70.332%0.31538%0.375SS..EExtended strand (participates in β ladder)trans-133.4162.2176.566.80000111.1K76 L94 Y95K76-S82 CarbonylContact O-C 3.55Å; K76-S82 WeakPolarHBondContact O-CA 3.49Å; K76-S82 WeakPolarHBondContact O-CB 3.49Å; S82-L94 CarbonylContact O-C 3.54Å; S82-L94 WeakPolarHBondContact O-CA 3.46Å; S82-L94 WeakPolarHBondContact O-CD1 3.28Å; S82-Y95 PolarHBondContact N-O 2.86Å; S82-Y95 PolarHBondContact O-N 2.95Å
83A98.6Very high96.1Very high2 Ų269.1 Ų69.12%0.01736%0.361CS..EExtended strand (participates in β ladder)trans-138.9152.9173.900000110.9M67 L69 Q75 K76 S93 L94M67-A83 HydrophobicContact CG-CB 4.33Å; M67-A83 HydrophobicContact SD-CB 3.48Å; M67-A83 WeakPolarHBondContact SD-CB 3.47Å; L69-A83 HydrophobicContact CD1-CB 3.77Å; L69-A83 HydrophobicContact CD2-CB 4.27Å; Q75-A83 VanDerWaalsContact CA-O 3.31Å; Q75-A83 WeakPolarHBondContact CA-O 2.96Å; K76-A83 PolarHBondContact N-O 3.2Å; K76-A83 PolarHBondContact O-N 3.35Å; A83-S93 CarbonylContact C-O 3.56Å; A83-S93 WeakPolarHBondContact CA-O 3.44Å; A83-L94 HydrophobicContact CB-CD1 4.01Å
84S98.3Very high96.3Very high18 Ų1866.1 Ų66.113%0.12633%0.33CS..EExtended strand (participates in β ladder)trans-127.5148.6172.765.40000110.4E74 S92 S93 Y95E74-S84 WeakPolarHBondContact O-CA 3.29Å; S84-S92 CarbonylContact O-C 3.48Å; S84-S92 WeakPolarHBondContact O-CA 3.42Å; S84-S92 WeakPolarHBondContact O-CB 2.95Å; S84-S92 PolarHBondContact O-OG 3.06Å; S84-S93 PolarHBondContact N-O 3.47Å; S84-S93 PolarHBondContact O-N 3.25Å; S84-Y95 WeakPolarHBondContact OG-CE2 3.42Å; S84-Y95 PolarHBondContact OG-OH 3.3Å; S84-Y95 VanDerWaalsContact OG-OH 3.05Å
85F98Very high96.3Very high6 Ų667.7 Ų67.73%0.02633%0.334CS..EExtended strand (participates in β ladder)trans-118.5119.4173.2177.8-146000111.1L49 V52 L69 K71 G73 E74 E87L49-F85 HydrophobicContact CB-CE2 3.9Å; L49-F85 HydrophobicContact CB-CZ 3.79Å; L49-F85 HydrophobicContact CD1-CE2 4.2Å; L49-F85 WeakPolarHBondContact O-CZ 3.48Å; V52-F85 HydrophobicContact CG2-CD2 4.11Å; V52-F85 HydrophobicContact CG2-CE2 4.26Å; V52-F85 HydrophobicContact CG2-CG 4.43Å; L69-F85 HydrophobicContact CB-CB 3.82Å; L69-F85 HydrophobicContact CD2-CB 3.85Å; L69-F85 HydrophobicContact CG-CB 4.39Å; K71-F85 WeakPolarHBondContact O-CD1 3.44Å; G73-F85 WeakPolarHBondContact CA-O 3.22Å; G73-F85 PolarHBondContact N-O 3.09Å; E74-F85 PolarHBondContact O-N 2.79Å; F85-E87 HydrophobicContact CE1-CB 4.34Å; F85-E87 HydrophobicContact CZ-CB 4.06Å
86N97.1Very high96.3Very high61 Ų6160.6 Ų60.633%0.32630%0.301SS..EExtended strand (participates in β ladder)trans-104.595.7174.2-170.9-37000109.8K88 K89 Q90 Q91N86-K88 VanDerWaalsContact C-N 3.34Å; N86-K88 PolarHBondContact O-N 3.06Å; N86-K88 PolarHBondContact OD1-N 2.67Å; N86-K89 HydrophobicContact CB-CB 4.24Å; N86-K89 CarbonylContact O-C 3.54Å; N86-K89 PolarHBondContact O-N 3.09Å; N86-K89 PolarHBondContact OD1-N 3.31Å; N86-Q90 PolarHBondContact O-N 3.13Å; N86-Q91 WeakPolarHBondContact CA-O 3.41Å; N86-Q91 WeakPolarHBondContact CB-O 3.41Å; N86-Q91 PolarHBondContact N-O 3.43Å; N86-Q91 PolarHBondContact O-N 3.19Å
87E93.5Very high96.3Very high109 Ų10959.8 Ų59.851%0.50930%0.303SS..G310 helixtrans-60.9-39.9178.9179.1179.8-171.900112.3G72 F85 K89 Q90G72-E87 WeakPolarHBondContact CA-OE2 3.47Å; F85-E87 HydrophobicContact CE1-CB 4.34Å; F85-E87 HydrophobicContact CZ-CB 4.06Å; E87-K89 PolarHBondContact O-N 3.38Å; E87-Q90 PolarHBondContact O-N 2.95Å; E87-Q90 PolarHBondContact O-NE2 2.97Å
88K94Very high96.4Very high207 Ų20758.9 Ų58.990%0.929%0.29SS*.G310 helixtrans-60.2-34.7178.7-66.4-175179.5-179.40112.6N86N86-K88 VanDerWaalsContact C-N 3.34Å; N86-K88 PolarHBondContact O-N 3.06Å; N86-K88 PolarHBondContact OD1-N 2.67Å
89K95.5Very high96.5Very high142 Ų14252.9 Ų52.962%0.61726%0.263SS*.G310 helixtrans-93-3.2177.7-66.2-172.9177.7-175.80113.3N86 E87 Q91N86-K89 HydrophobicContact CB-CB 4.24Å; N86-K89 CarbonylContact O-C 3.54Å; N86-K89 PolarHBondContact O-N 3.09Å; N86-K89 PolarHBondContact OD1-N 3.31Å; E87-K89 PolarHBondContact O-N 3.38Å; K89-Q91 HydrophobicContact CB-CB 3.97Å; K89-Q91 PolarHBondContact O-N 2.98Å
90Q94.8Very high96.7Very high43 Ų4350.1 Ų50.120%0.20125%0.246CC..THydrogen-bonded Turntrans46.446.8-169.9-59.5-58.9-2200111.5S44 S45 L49 N86 E87S44-Q90 WeakPolarHBondContact CA-O 3.27Å; S45-Q90 PolarHBondContact N-O 3.34Å; S45-Q90 VanDerWaalsContact O-CB 3.32Å; S45-Q90 WeakPolarHBondContact O-CB 3.34Å; L49-Q90 VanDerWaalsContact CD1-O 3.31Å; L49-Q90 WeakPolarHBondContact CD1-O 3.48Å; N86-Q90 PolarHBondContact O-N 3.13Å; E87-Q90 PolarHBondContact O-N 2.95Å; E87-Q90 PolarHBondContact O-NE2 2.97Å
91Q97.1Very high96.6Very high56 Ų5653.3 Ų53.326%0.26227%0.266SS..EExtended strand (participates in β ladder)trans-136.4129.8-172.2-174.9-173.3-58.300110.9N42 C43 N86 K89 S93N42-Q91 PolarHBondContact OD1-NE2 2.86Å; C43-Q91 CarbonylContact O-C 3.59Å; C43-Q91 VanDerWaalsContact O-CA 3.28Å; C43-Q91 WeakPolarHBondContact O-CA 3.1Å; N86-Q91 WeakPolarHBondContact CA-O 3.41Å; N86-Q91 WeakPolarHBondContact CB-O 3.41Å; N86-Q91 PolarHBondContact N-O 3.43Å; N86-Q91 PolarHBondContact O-N 3.19Å; K89-Q91 HydrophobicContact CB-CB 3.97Å; K89-Q91 PolarHBondContact O-N 2.98Å; Q91-S93 PolarHBondContact NE2-OG 3.03Å; Q91-S93 VanDerWaalsContact NE2-OG 3.17Å
92S97.9Very high96.4Very high0 Ų055.4 Ų55.40%028%0.282CS..EExtended strand (participates in β ladder)trans-104.5150.8161.1-170.90000110.7N42 C43 W54 S84N42-S92 WeakPolarHBondContact CA-O 3.47Å; C43-S92 PolarHBondContact N-O 3.37Å; C43-S92 PolarHBondContact O-N 3.32Å; W54-S92 PolarHBondContact NE1-OG 2.77Å; S84-S92 CarbonylContact O-C 3.48Å; S84-S92 WeakPolarHBondContact O-CA 3.42Å; S84-S92 WeakPolarHBondContact O-CB 2.95Å; S84-S92 PolarHBondContact O-OG 3.06Å
93S98.5Very high96.1Very high7 Ų754.8 Ų54.85%0.04927%0.273CS..EExtended strand (participates in β ladder)trans-130.2128.3175.9-61.70000108.3I41 N42 A83 S84 Q91 Y95I41-S93 CarbonylContact O-C 3.57Å; I41-S93 WeakPolarHBondContact O-CA 3.19Å; N42-S93 WeakPolarHBondContact OD1-CB 3.31Å; N42-S93 PolarHBondContact OD1-OG 3.47Å; A83-S93 CarbonylContact C-O 3.56Å; A83-S93 WeakPolarHBondContact CA-O 3.44Å; S84-S93 PolarHBondContact N-O 3.47Å; S84-S93 PolarHBondContact O-N 3.25Å; Q91-S93 PolarHBondContact NE2-OG 3.03Å; Q91-S93 VanDerWaalsContact NE2-OG 3.17Å; S93-Y95 WeakPolarHBondContact CB-OH 3.45Å; S93-Y95 WeakPolarHBondContact O-CE2 3.39Å
94L98.6Very high95.9Very high0 Ų059 Ų590%030%0.302CS..EExtended strand (participates in β ladder)trans-98.7127170.5-17477.5000108.4V40 I41 W54 L66 M67 I81 S82 A83 L96 Y107V40-L94 CarbonylContact C-O 3.5Å; V40-L94 VanDerWaalsContact CA-O 3.3Å; V40-L94 WeakPolarHBondContact CA-O 3.5Å; I41-L94 HydrophobicContact CB-CB 4.35Å; I41-L94 HydrophobicContact CD1-CD2 4.45Å; I41-L94 PolarHBondContact N-O 3.37Å; I41-L94 PolarHBondContact O-N 2.97Å; W54-L94 HydrophobicContact CB-CD1 4.23Å; W54-L94 HydrophobicContact CD2-CB 3.84Å; W54-L94 HydrophobicContact CD2-CD1 4.12Å; W54-L94 HydrophobicContact CD2-CD2 4.28Å; W54-L94 HydrophobicContact CD2-CG 4.31Å; W54-L94 HydrophobicContact CE3-CB 3.9Å; W54-L94 HydrophobicContact CE3-CD2 3.87Å; W54-L94 HydrophobicContact CE3-CG 4.33Å; W54-L94 HydrophobicContact CG-CD1 3.98Å; W54-L94 HydrophobicContact CH2-CB 3.84Å; W54-L94 HydrophobicContact CZ2-CB 3.79Å; W54-L94 HydrophobicContact CZ3-CB 3.9Å; W54-L94 HydrophobicContact CZ3-CD2 4.25Å; L66-L94 HydrophobicContact CD1-CD2 4.4Å; M67-L94 HydrophobicContact CE-CD1 4.39Å; I81-L94 HydrophobicContact CG2-CD1 3.84Å; I81-L94 HydrophobicContact CG2-CG 4.42Å; S82-L94 CarbonylContact O-C 3.54Å; S82-L94 WeakPolarHBondContact O-CA 3.46Å; S82-L94 WeakPolarHBondContact O-CD1 3.28Å; A83-L94 HydrophobicContact CB-CD1 4.01Å; L94-L96 HydrophobicContact CD2-CD2 4.49Å; L94-Y107 HydrophobicContact CD2-CD1 3.29Å; L94-Y107 HydrophobicContact CD2-CE1 3.78Å; L94-Y107 HydrophobicContact CD2-CG 4.02Å
95Y98.4Very high95.9Very high81 Ų8159.8 Ų59.832%0.31831%0.314SS..EExtended strand (participates in β ladder)trans-108.3125179.9-51.4-91.8000108.8A39 V40 I81 S82 S84 S93A39-Y95 WeakPolarHBondContact O-CA 3.32Å; V40-Y95 HydrophobicContact CB-CD1 4.42Å; V40-Y95 HydrophobicContact CG1-CD1 4.03Å; V40-Y95 HydrophobicContact CG1-CE1 3.9Å; V40-Y95 HydrophobicContact CG2-CD1 3.62Å; V40-Y95 HydrophobicContact CG2-CE1 4Å; I81-Y95 WeakPolarHBondContact CA-O 3.5Å; S82-Y95 PolarHBondContact N-O 2.86Å; S82-Y95 PolarHBondContact O-N 2.95Å; S84-Y95 WeakPolarHBondContact OG-CE2 3.42Å; S84-Y95 PolarHBondContact OG-OH 3.3Å; S84-Y95 VanDerWaalsContact OG-OH 3.05Å; S93-Y95 WeakPolarHBondContact CB-OH 3.45Å; S93-Y95 WeakPolarHBondContact O-CE2 3.39Å
96L97.5Very high95.8Very high8 Ų863.1 Ų63.14%0.04233%0.334CS..EExtended strand (participates in β ladder)trans-106.6114.3168.2-56175.9000106.1D38 A39 I81 L94 Y107D38-L96 CarbonylContact C-O 3.56Å; D38-L96 VanDerWaalsContact CA-O 3.23Å; D38-L96 WeakPolarHBondContact CA-O 3.37Å; A39-L96 HydrophobicContact CB-CB 4.45Å; A39-L96 PolarHBondContact N-O 2.78Å; A39-L96 PolarHBondContact O-N 2.85Å; I81-L96 HydrophobicContact CB-CD2 4.28Å; I81-L96 HydrophobicContact CD1-CD2 3.88Å; I81-L96 HydrophobicContact CG1-CD2 3.68Å; I81-L96 HydrophobicContact CG2-CD2 3.93Å; L94-L96 HydrophobicContact CD2-CD2 4.49Å; L96-Y107 HydrophobicContact CD1-CD2 4.47Å; L96-Y107 HydrophobicContact CD1-CE1 4.36Å; L96-Y107 HydrophobicContact CD1-CE2 3.77Å; L96-Y107 HydrophobicContact CD2-CE1 3.88Å; L96-Y107 WeakPolarHBondContact CD2-OH 3.35Å
97T97.5Very high95.8Very high56 Ų5661.2 Ų61.234%0.34432%0.323SS..  trans-102.9145.9178.554.70000110.3D38 K80 S99D38-T97 WeakPolarHBondContact OD1-CA 3.34Å; K80-T97 VanDerWaalsContact CA-OG1 3.29Å; K80-T97 WeakPolarHBondContact CA-OG1 3.41Å; K80-T97 VanDerWaalsContact CB-O 3.3Å; K80-T97 WeakPolarHBondContact CB-O 3.3Å; K80-T97 WeakPolarHBondContact CB-OG1 3.38Å; K80-T97 WeakPolarHBondContact CD-O 3.27Å; K80-T97 PolarHBondContact O-N 3.23Å; K80-T97 PolarHBondContact O-OG1 2.92Å; T97-S99 VanDerWaalsContact C-N 3.31Å; T97-S99 PolarHBondContact O-N 3.49Å
98A96.6Very high96Very high33 Ų3359.5 Ų59.527%0.27331%0.314SS..SBendtrans42.257.4177.100000112.5D38 K80D38-A98 PolarHBondContact OD1-N 2.94Å; K80-A98 HydrophobicContact CD-CB 4.09Å; K80-A98 PolarHBondContact NZ-O 3.4Å
99S94.6Very high96.1Very high9 Ų950.1 Ų50.16%0.06327%0.274CS..  trans-53147.4-168.3-65.80000112.5E35 G36 E37 T97E35-S99 CarbonylContact C-O 3.5Å; E35-S99 VanDerWaalsContact CA-O 3.24Å; E35-S99 WeakPolarHBondContact CA-O 3.39Å; G36-S99 PolarHBondContact N-O 2.93Å; E37-S99 WeakPolarHBondContact O-CB 3.22Å; E37-S99 PolarHBondContact O-N 3.46Å; E37-S99 PolarHBondContact O-OG 2.65Å; T97-S99 VanDerWaalsContact C-N 3.31Å; T97-S99 PolarHBondContact O-N 3.49Å
100Q94.3Very high96Very high79 Ų7944.5 Ų44.537%0.36926%0.256SS..  trans-125.8157.5178.7-65.2174.77900108.9S102 Y103Q100-S102 PolarHBondContact O-N 3.41Å; Q100-S102 VanDerWaalsContact O-N 3.08Å; Q100-Y103 HydrophobicContact CB-CD2 4.42Å; Q100-Y103 HydrophobicContact CB-CE2 4.43Å; Q100-Y103 HydrophobicContact CG-CE2 4.47Å; Q100-Y103 PolarHBondContact NE2-OH 3.49Å; Q100-Y103 VanDerWaalsContact NE2-OH 3.1Å; Q100-Y103 WeakPolarHBondContact O-CB 3.43Å; Q100-Y103 PolarHBondContact O-N 3.04Å
101L92.5Very high95.7Very high138 Ų13845 Ų4572%0.72326%0.262SS*.G310 helixtrans-52.2-34.8174.4-73.9171.1000112.1E35 Y103 S104E35-L101 HydrophobicContact CG-CG 4.17Å; E35-L101 VanDerWaalsContact OE1-CG 3.3Å; E35-L101 WeakPolarHBondContact OE1-CG 3.38Å; E35-L101 PolarHBondContact OE1-N 2.79Å; L101-Y103 PolarHBondContact O-N 2.9Å; L101-S104 WeakPolarHBondContact O-CB 3.46Å; L101-S104 PolarHBondContact O-N 3.46Å; L101-S104 VanDerWaalsContact O-N 3.09Å
102S92.1Very high94.7Very high63 Ų6352 Ų5244%0.44130%0.295SS..G310 helixtrans-64.8-7.5177.1720000114.3R56 Q100R56-S102 PolarHBondContact NH1-O 3.01Å; R56-S102 VanDerWaalsContact NH2-C 3.33Å; R56-S102 PolarHBondContact NH2-O 3.22Å; Q100-S102 PolarHBondContact O-N 3.41Å; Q100-S102 VanDerWaalsContact O-N 3.08Å
103Y93.4Very high94.6Very high32 Ų3254.6 Ų54.613%0.12531%0.31CS..G310 helixtrans-97.8-8.9175.6-60.5-13.3000113.5R56 K80 I81 Q100 L101 G105 Y107R56-Y103 VanDerWaalsContact CZ-C 3.49Å; R56-Y103 VanDerWaalsContact CZ-CA 3.43Å; R56-Y103 PolarHBondContact NE-O 2.91Å; R56-Y103 PolarHBondContact NH2-O 3.44Å; K80-Y103 HydrophobicContact CB-CE2 3.91Å; K80-Y103 HydrophobicContact CD-CE2 4.14Å; I81-Y103 HydrophobicContact CD1-CD1 4.25Å; I81-Y103 HydrophobicContact CD1-CE1 4.29Å; I81-Y103 HydrophobicContact CG1-CE2 4.5Å; Q100-Y103 HydrophobicContact CB-CD2 4.42Å; Q100-Y103 HydrophobicContact CB-CE2 4.43Å; Q100-Y103 HydrophobicContact CG-CE2 4.47Å; Q100-Y103 PolarHBondContact NE2-OH 3.49Å; Q100-Y103 VanDerWaalsContact NE2-OH 3.1Å; Q100-Y103 WeakPolarHBondContact O-CB 3.43Å; Q100-Y103 PolarHBondContact O-N 3.04Å; L101-Y103 PolarHBondContact O-N 2.9Å; Y103-G105 PolarHBondContact O-N 3.33Å; Y103-Y107 WeakPolarHBondContact O-CE2 3.45Å; Y103-Y107 PolarHBondContact O-OH 3Å
104S94.8Very high94.3Very high91 Ų9157.1 Ų57.164%0.63632%0.323SS*.  trans-56.4131.8175.8-177.20000112.3R56 L101R56-S104 PolarHBondContact NH2-O 2.93Å; L101-S104 WeakPolarHBondContact O-CB 3.46Å; L101-S104 PolarHBondContact O-N 3.46Å; L101-S104 VanDerWaalsContact O-N 3.09Å
105G96.3Very high94.1Very high35 Ų3560.2 Ų60.236%0.36134%0.341SS..SBendtrans157.9178.2-179.600000112.3Q57 Y103Q57-G105 CarbonylContact O-C 3.57Å; Q57-G105 VanDerWaalsContact O-CA 3.22Å; Q57-G105 WeakPolarHBondContact O-CA 3.34Å; Y103-G105 PolarHBondContact O-N 3.33Å
106T97.3Very high93.9Very high76 Ų7659 Ų5947%0.46634%0.343SS..EExtended strand (participates in β ladder)trans-90.4132.8173.7-49.30000109.3R56 Q57 F108R56-T106 CarbonylContact C-O 3.52Å; R56-T106 WeakPolarHBondContact CA-O 3.48Å; Q57-T106 PolarHBondContact N-O 2.92Å; Q57-T106 PolarHBondContact O-N 3.28Å; T106-F108 HydrophobicContact CG2-CD1 4.27Å; T106-F108 HydrophobicContact CG2-CD2 4.36Å; T106-F108 HydrophobicContact CG2-CE1 3.57Å; T106-F108 HydrophobicContact CG2-CE2 3.68Å; T106-F108 HydrophobicContact CG2-CZ 3.25Å
107Y97.5Very high93.6Very high20 Ų2062.2 Ų62.28%0.07836%0.362CS..EExtended strand (participates in β ladder)trans-109131.5176.5-69.9-98.5000109.6Q26 I41 Y55 R56 L66 L94 L96 Y103Q26-Y107 PolarHBondContact NE2-O 3.12Å; I41-Y107 VanDerWaalsContact CD1-CB 3.5Å; I41-Y107 HydrophobicContact CD1-CD1 4.47Å; I41-Y107 HydrophobicContact CD1-CD2 3.72Å; I41-Y107 HydrophobicContact CD1-CG 3.65Å; Y55-Y107 WeakPolarHBondContact O-CA 3.45Å; R56-Y107 HydrophobicContact CB-CD1 4.04Å; R56-Y107 HydrophobicContact CB-CE1 3.97Å; R56-Y107 HydrophobicContact CG-CD1 4.21Å; R56-Y107 HydrophobicContact CG-CE1 3.89Å; R56-Y107 HydrophobicContact CG-CE2 4.38Å; L66-Y107 HydrophobicContact CD1-CD1 4.01Å; L66-Y107 HydrophobicContact CD1-CE1 3.96Å; L94-Y107 HydrophobicContact CD2-CD1 3.29Å; L94-Y107 HydrophobicContact CD2-CE1 3.78Å; L94-Y107 HydrophobicContact CD2-CG 4.02Å; L96-Y107 HydrophobicContact CD1-CD2 4.47Å; L96-Y107 HydrophobicContact CD1-CE1 4.36Å; L96-Y107 HydrophobicContact CD1-CE2 3.77Å; L96-Y107 HydrophobicContact CD2-CE1 3.88Å; L96-Y107 WeakPolarHBondContact CD2-OH 3.35Å; Y103-Y107 WeakPolarHBondContact O-CE2 3.45Å; Y103-Y107 PolarHBondContact O-OH 3Å
108F96.6Very high93.4Very high73 Ų7362.6 Ų62.632%0.3236%0.363SS..EExtended strand (participates in β ladder)trans-119.7144.6-178-55.7-82.8000110.3W54 Y55 Q57 T106W54-F108 WeakPolarHBondContact CA-O 3.33Å; Y55-F108 PolarHBondContact N-O 2.84Å; Y55-F108 PolarHBondContact O-N 2.97Å; Q57-F108 HydrophobicContact CB-CD2 4.41Å; Q57-F108 HydrophobicContact CB-CE2 3.69Å; T106-F108 HydrophobicContact CG2-CD1 4.27Å; T106-F108 HydrophobicContact CG2-CD2 4.36Å; T106-F108 HydrophobicContact CG2-CE1 3.57Å; T106-F108 HydrophobicContact CG2-CE2 3.68Å; T106-F108 HydrophobicContact CG2-CZ 3.25Å
109C96.4Very high93.1Very high11 Ų1164.7 Ų64.77%0.07437%0.369CS..EExtended strand (participates in β ladder)trans-110.6149.8164.2720000111.6Q26 C43 V52 H53 W54Q26-C109 WeakPolarHBondContact CG-SG 3.48Å; C43-C109 HydrophobicContact CB-CB 3.46Å; C43-C109 VanDerWaalsContact CB-CB 3.46Å; C43-C109 WeakPolarHBondContact CB-SG 3.49Å; C43-C109 WeakPolarHBondContact SG-CB 3.27Å; C43-C109 CovalentContact SG-SG 2.02Å; C43-C109 PolarHBondContact SG-SG 3.48Å; V52-C109 HydrophobicContact CG1-CB 4.4Å; H53-C109 CarbonylContact O-C 3.51Å; H53-C109 VanDerWaalsContact O-CA 3.22Å; H53-C109 WeakPolarHBondContact O-CA 3.44Å; W54-C109 HydrophobicContact CD2-CB 4.27Å; W54-C109 HydrophobicContact CE3-CB 3.99Å; W54-C109 HydrophobicContact CH2-CB 4.01Å; W54-C109 HydrophobicContact CZ2-CB 4.26Å; W54-C109 HydrophobicContact CZ3-CB 3.86Å
110G92.7Very high93Very high23 Ų2369 Ų6924%0.23739%0.393CS..EExtended strand (participates in β ladder)trans-142.8156.817400000111.9V52 H53V52-G110 WeakPolarHBondContact CA-O 3.43Å; H53-G110 PolarHBondContact N-O 2.76Å; H53-G110 PolarHBondContact O-N 3.24Å
111T89.7Confident92.9Very high53 Ų5368.2 Ų68.233%0.32540%0.395SS..  trans-123.3148.4170.3-178.10000107.8P24 L49 S51P24-T111 HydrophobicContact CG-CG2 4.11Å; L49-T111 HydrophobicContact CD2-CG2 4.1Å; S51-T111 WeakPolarHBondContact O-CA 3.49Å; S51-T111 WeakPolarHBondContact O-CB 3.22Å; S51-T111 PolarHBondContact O-OG1 3.38Å
112E76Confident93Very high203 Ų20361.8 Ų61.895%0.94937%0.365SS*.  trans-78.90159.3-74.3178.7159.500110.7S51S51-E112 PolarHBondContact OG-N 2.8Å

Retrieved 112 of 112 residues in 55.7 ms (Link to these results)