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T cell receptor beta variable 19

V region of the variable domain of T cell receptor (TR) beta 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 A0A075B6N1, Species HUMAN (Homo sapiens, Human), Gene TRBV19, Length 114 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
1M57.8Low73.6Confident206 Ų206112.3 Ų112.3100%1.01563%0.632SS**  0-36.40-63.2-177.470.500113.4
2S67.1Low73.9Confident104 Ų104111.1 Ų111.173%0.72764%0.635SS**Hα-helixtrans-65.6-39.6-178.9176.10000114.8Q4 V5 L6S2-Q4 PolarHBondContact O-N 3.32Å; S2-V5 PolarHBondContact O-N 3.42Å; S2-L6 PolarHBondContact O-N 3.09Å
3N69.2Low73.8Confident135 Ų135112.3 Ų112.372%0.72264%0.637SS**Hα-helixtrans-70.5-28.1-173.3-139.938.7000114.6C7N3-C7 PolarHBondContact O-N 3.49Å
4Q73.8Confident73.7Confident150 Ų150113.7 Ų113.770%0.70164%0.641SS**Hα-helixtrans-73.2-41.5179.5-76176.7-23.800111.7S2 C7 C8S2-Q4 PolarHBondContact O-N 3.32Å; Q4-C7 WeakPolarHBondContact O-CB 3.37Å; Q4-C7 PolarHBondContact O-N 3.5Å; Q4-C8 PolarHBondContact O-N 3.38Å; Q4-C8 VanDerWaalsContact O-N 3.09Å; Q4-C8 PolarHBondContact O-SG 3.39Å; Q4-C8 VanDerWaalsContact O-SG 3.39Å
5V76.5Confident73.3Confident98 Ų98109.9 Ų109.959%0.59464%0.638SS**Hα-helixtrans-64.6-43.2180-179.40000110.7S2 C7 C8 V9S2-V5 PolarHBondContact O-N 3.42Å; V5-C7 VanDerWaalsContact C-N 3.32Å; V5-C7 PolarHBondContact O-N 2.92Å; V5-C8 PolarHBondContact O-N 3.3Å; V5-V9 WeakPolarHBondContact O-CG2 3.48Å; V5-V9 PolarHBondContact O-N 3.37Å; V5-V9 VanDerWaalsContact O-N 3.12Å
6L75.7Confident72.8Confident114 Ų114107.7 Ų107.760%0.59764%0.636SS**Hα-helixtrans-62-40.9177.7-165.671.3000111.6S2 C8 V9 V10S2-L6 PolarHBondContact O-N 3.09Å; L6-C8 PolarHBondContact O-N 3.4Å; L6-V9 PolarHBondContact O-N 3.08Å; L6-V10 WeakPolarHBondContact O-CG2 3.49Å; L6-V10 PolarHBondContact O-N 3.12Å; L6-V10 VanDerWaalsContact O-N 3.08Å
7C78.8Confident72.2Confident75 Ų75109.5 Ų109.551%0.50764%0.642SS.*Hα-helixtrans-61.2-44.2176.5-167.70000112N3 Q4 V5 V9 V10 L11N3-C7 PolarHBondContact O-N 3.49Å; Q4-C7 WeakPolarHBondContact O-CB 3.37Å; Q4-C7 PolarHBondContact O-N 3.5Å; V5-C7 VanDerWaalsContact C-N 3.32Å; V5-C7 PolarHBondContact O-N 2.92Å; C7-V9 PolarHBondContact O-N 3.49Å; C7-V10 PolarHBondContact O-N 3.28Å; C7-L11 WeakPolarHBondContact O-CB 3.48Å; C7-L11 PolarHBondContact O-N 3.43Å
8C78.5Confident71.8Confident79 Ų79111.1 Ų111.153%0.53465%0.653SS.*Hα-helixtrans-60.5-45.3176.7-690000112.5Q4 V5 L6 V10 L11 C12Q4-C8 PolarHBondContact O-N 3.38Å; Q4-C8 VanDerWaalsContact O-N 3.09Å; Q4-C8 PolarHBondContact O-SG 3.39Å; Q4-C8 VanDerWaalsContact O-SG 3.39Å; V5-C8 PolarHBondContact O-N 3.3Å; L6-C8 PolarHBondContact O-N 3.4Å; C8-V10 PolarHBondContact O-N 3.43Å; C8-L11 PolarHBondContact O-N 3.02Å; C8-C12 PolarHBondContact O-N 2.98Å; C8-C12 PolarHBondContact O-SG 3.25Å
9V79.1Confident71.2Confident80 Ų80112.2 Ų112.249%0.48566%0.661SS.*Hα-helixtrans-64.2-42.4179.9175.90000111.3V5 L6 C7 C12 L13V5-V9 WeakPolarHBondContact O-CG2 3.48Å; V5-V9 PolarHBondContact O-N 3.37Å; V5-V9 VanDerWaalsContact O-N 3.12Å; L6-V9 PolarHBondContact O-N 3.08Å; C7-V9 PolarHBondContact O-N 3.49Å; V9-C12 PolarHBondContact O-N 3.31Å; V9-L13 HydrophobicContact CG1-CD1 4.19Å; V9-L13 WeakPolarHBondContact O-CG 3.47Å; V9-L13 PolarHBondContact O-N 3.5Å; V9-L13 VanDerWaalsContact O-N 3.09Å
10V76.9Confident71Confident73 Ų73112.1 Ų112.144%0.44266%0.657SS.*Hα-helixtrans-64.2-43.3176174.40000111L6 C7 C8 C12 L13 L14L6-V10 WeakPolarHBondContact O-CG2 3.49Å; L6-V10 PolarHBondContact O-N 3.12Å; L6-V10 VanDerWaalsContact O-N 3.08Å; C7-V10 PolarHBondContact O-N 3.28Å; C8-V10 PolarHBondContact O-N 3.43Å; V10-C12 VanDerWaalsContact C-N 3.34Å; V10-C12 PolarHBondContact O-N 3.09Å; V10-L13 PolarHBondContact O-N 3.37Å; V10-L14 HydrophobicContact CG1-CD1 3.73Å; V10-L14 HydrophobicContact CG1-CG 4.28Å; V10-L14 WeakPolarHBondContact O-CB 3.29Å; V10-L14 VanDerWaalsContact O-CG 3.29Å; V10-L14 WeakPolarHBondContact O-CG 3.41Å; V10-L14 PolarHBondContact O-N 2.95Å
11L76Confident71.5Confident121 Ų121109.1 Ų109.163%0.63465%0.651SS**Hα-helixtrans-60.8-41.6176.4-124.992000112.1C7 C8 L14 G15C7-L11 WeakPolarHBondContact O-CB 3.48Å; C7-L11 PolarHBondContact O-N 3.43Å; C8-L11 PolarHBondContact O-N 3.02Å; L11-L14 PolarHBondContact O-N 3.42Å; L11-G15 PolarHBondContact O-N 3.32Å
12C77.9Confident73.2Confident98 Ų9899.4 Ų99.466%0.66260%0.604SS**Hα-helixtrans-65.4-38.4178.5-70.70000112.5C8 V9 V10C8-C12 PolarHBondContact O-N 2.98Å; C8-C12 PolarHBondContact O-SG 3.25Å; V9-C12 PolarHBondContact O-N 3.31Å; V10-C12 VanDerWaalsContact C-N 3.34Å; V10-C12 PolarHBondContact O-N 3.09Å
13L72.8Confident74.6Confident127 Ų12796.8 Ų96.867%0.66558%0.581SS**Hα-helixtrans-72.8-35.3177.2-68.8171.7000112.3V9 V10 G15 A16V9-L13 HydrophobicContact CG1-CD1 4.19Å; V9-L13 WeakPolarHBondContact O-CG 3.47Å; V9-L13 PolarHBondContact O-N 3.5Å; V9-L13 VanDerWaalsContact O-N 3.09Å; V10-L13 PolarHBondContact O-N 3.37Å; L13-G15 VanDerWaalsContact C-N 3.34Å; L13-A16 PolarHBondContact O-N 2.89Å
14L71.8Confident75.9Confident132 Ų13294.5 Ų94.569%0.69157%0.572SS**Hα-helixtrans-73.1-25.4176.3-68.9172000113.1V10 L11 A16V10-L14 HydrophobicContact CG1-CD1 3.73Å; V10-L14 HydrophobicContact CG1-CG 4.28Å; V10-L14 WeakPolarHBondContact O-CB 3.29Å; V10-L14 VanDerWaalsContact O-CG 3.29Å; V10-L14 WeakPolarHBondContact O-CG 3.41Å; V10-L14 PolarHBondContact O-N 2.95Å; L11-L14 PolarHBondContact O-N 3.42Å; L14-A16 VanDerWaalsContact C-N 3.29Å
15G67.6Low77Confident57 Ų5790.4 Ų90.459%0.58855%0.553SS**THydrogen-bonded Turntrans-77.2-11.8174.600000114.2L11 L13 N17L11-G15 PolarHBondContact O-N 3.32Å; L13-G15 VanDerWaalsContact C-N 3.34Å; G15-N17 PolarHBondContact O-N 3.4Å
16A65.4Low77.9Confident74 Ų7488.8 Ų88.861%0.61255%0.546SS*.  trans-76.476.9176.500000110L13 L14 T18L13-A16 PolarHBondContact O-N 2.89Å; L14-A16 VanDerWaalsContact C-N 3.29Å; A16-T18 PolarHBondContact O-N 3.02Å
17N62.2Low78.9Confident139 Ų13985.8 Ų85.874%0.74353%0.533SS*.  trans-57.5129.3166.3-68.4-31.5000108.1G15 V19G15-N17 PolarHBondContact O-N 3.4Å; N17-V19 PolarHBondContact O-N 3.31Å
18T65Low79.5Confident137 Ų13790.2 Ų90.284%0.8454%0.544SS*.  trans-62.9110.5164.652.80000106.4A16 D20A16-T18 PolarHBondContact O-N 3.02Å; T18-D20 PolarHBondContact O-N 3.48Å
19V60.3Low80.1Confident133 Ų13394.2 Ų94.281%0.80655%0.549SS*.  trans-61.4111.8170-179.40000105.8N17 G21N17-V19 PolarHBondContact O-N 3.31Å; V19-G21 VanDerWaalsContact C-N 3.31Å; V19-G21 PolarHBondContact O-N 3.3Å
20D68.6Low80.6Confident109 Ų10993 Ų9358%0.58354%0.539SS*.  trans-64.5100.2166.9-17813.3000106.2T18 G22 N45T18-D20 PolarHBondContact O-N 3.48Å; D20-G22 PolarHBondContact O-N 3.46Å; D20-G22 PolarHBondContact OD1-N 3.17Å; D20-N45 PolarHBondContact OD2-ND2 2.97Å
21G80.2Confident81.1Confident51 Ų5198 Ų9853%0.52656%0.555SS.*  trans-67.92.1-178.200000113.1V19 I23V19-G21 VanDerWaalsContact C-N 3.31Å; V19-G21 PolarHBondContact O-N 3.3Å; G21-I23 PolarHBondContact O-N 3.42Å
22G93.7Very high81.5Confident2 Ų2100 Ų1002%0.02155%0.554CS.*SBendtrans655.8179.900000114.4D20 Q44 N45D20-G22 PolarHBondContact O-N 3.46Å; D20-G22 PolarHBondContact OD1-N 3.17Å; G22-Q44 CarbonylContact O-C 3.53Å; G22-Q44 WeakPolarHBondContact O-CA 3.42Å; G22-Q44 WeakPolarHBondContact O-CB 3.43Å; G22-N45 WeakPolarHBondContact CA-OD1 3.49Å; G22-N45 PolarHBondContact O-N 3.05Å; G22-N45 PolarHBondContact O-OD1 3.37Å
23I96Very high81.8Confident48 Ų48103.3 Ų103.325%0.24656%0.558CS.*EExtended strand (participates in β ladder)trans-126.1125.1174.1-58.4-179000108G21 E43 Q44 L46 C110 S112G21-I23 PolarHBondContact O-N 3.42Å; I23-E43 CarbonylContact C-O 3.57Å; I23-E43 WeakPolarHBondContact CA-O 3.38Å; I23-Q44 HydrophobicContact CG1-CB 4.22Å; I23-L46 HydrophobicContact CG1-CD1 4.24Å; I23-C110 HydrophobicContact CG2-CB 4.31Å; I23-S112 WeakPolarHBondContact CD1-OG 3.15Å
24T96.6Very high82.2Confident87 Ų87106.2 Ų106.253%0.53457%0.568SS.*EExtended strand (participates in β ladder)trans-116.5126.6176.8-63.10000109.9C42 E43T24-C42 WeakPolarHBondContact O-CA 3.46Å; T24-E43 PolarHBondContact N-O 3.38Å; T24-E43 PolarHBondContact O-N 3.15Å
25Q97.3Very high82.8Confident65 Ų65102.4 Ų102.430%0.30456%0.56SS.*EExtended strand (participates in β ladder)trans-114136.6174.7-71.7-177.5-115.600111.2S41 C42 W53 Y108 C110Q25-S41 WeakPolarHBondContact CA-O 3.28Å; Q25-C42 HydrophobicContact CG-CB 4.41Å; Q25-W53 HydrophobicContact CG-CH2 4.33Å; Q25-W53 VanDerWaalsContact NE2-CZ3 3.29Å; Q25-Y108 PolarHBondContact NE2-O 2.79Å; Q25-C110 HydrophobicContact CG-CB 3.74Å
26S96.6Very high83.8Confident63 Ų63104.6 Ų104.644%0.44156%0.555SS.*EExtended strand (participates in β ladder)trans-143.9141.1175.1178.20000112.3S41S26-S41 WeakPolarHBondContact CA-OG 3.34Å; S26-S41 VanDerWaalsContact CB-OG 3.28Å; S26-S41 WeakPolarHBondContact CB-OG 3.46Å; S26-S41 PolarHBondContact N-O 3.2Å; S26-S41 VanDerWaalsContact N-O 3.15Å; S26-S41 PolarHBondContact N-OG 2.69Å; S26-S41 PolarHBondContact O-N 3.01Å; S26-S41 PolarHBondContact O-OG 2.93Å
27P95.6Very high85.1Confident51 Ų51105.9 Ų105.933%0.33155%0.552SS.*  cis-77.3152.8-5.430.8-32.4000112.2Y29 L30P27-Y29 VanDerWaalsContact C-N 3.35Å; P27-L30 HydrophobicContact CG-CB 4.14Å; P27-L30 HydrophobicContact CG-CD1 3.88Å; P27-L30 HydrophobicContact CG-CG 4.46Å
28K92.4Very high86.5Confident169 Ų169100.3 Ų100.374%0.73552%0.522SS*.SBendtrans-66.6-36177.6-174.2176.7-179.7178.40112.9
29Y91.1Very high88Confident163 Ų16397.7 Ų97.764%0.63951%0.506SS*.SBendtrans-133.6140.1176.3-57-76.2000108.8P27P27-Y29 VanDerWaalsContact C-N 3.35Å
30L89.6Confident89.8Confident54 Ų5492.1 Ų92.128%0.28347%0.472SS..  trans-140.9127-177.6-174.672000111.1P27 R32 V38 L40P27-L30 HydrophobicContact CG-CB 4.14Å; P27-L30 HydrophobicContact CG-CD1 3.88Å; P27-L30 HydrophobicContact CG-CG 4.46Å; L30-R32 HydrophobicContact CD1-CG 3.81Å; L30-R32 VanDerWaalsContact CD1-NH1 3.27Å; L30-R32 HydrophobicContact CD2-CG 4.04Å; L30-R32 HydrophobicContact CG-CG 3.83Å; L30-V38 HydrophobicContact CD2-CB 3.93Å; L30-V38 HydrophobicContact CD2-CG1 3.02Å; L30-V38 HydrophobicContact CD2-CG2 3.63Å; L30-V38 HydrophobicContact CG-CG1 4.5Å; L30-L40 HydrophobicContact CD2-CD2 4.34Å
31F87.2Confident91.2Very high178 Ų17888.9 Ų88.978%0.78146%0.458SS*.  trans-121.6123.1169.9-55.6-86.2000107.6
32R84.1Confident92Very high163 Ų16386.5 Ų86.562%0.61543%0.433SS*.  trans-138.7158-179.1-70.4-66.6-177.4-89.71.1110.1L30 V38L30-R32 HydrophobicContact CD1-CG 3.81Å; L30-R32 VanDerWaalsContact CD1-NH1 3.27Å; L30-R32 HydrophobicContact CD2-CG 4.04Å; L30-R32 HydrophobicContact CG-CG 3.83Å; R32-V38 HydrophobicContact CB-CG2 4.19Å; R32-V38 HydrophobicContact CG-CG2 3.81Å
33K83.4Confident92.2Very high168 Ų16890.2 Ų90.273%0.7345%0.45SS*.  trans-69.4145.8173.6-67.2-174.8178.5-177.80109Q36K33-Q36 HydrophobicContact CB-CG 4.5Å; K33-Q36 PolarHBondContact O-N 2.94Å
34E81.4Confident92.3Very high188 Ų18888.4 Ų88.488%0.87944%0.441SS*.THydrogen-bonded Turntrans-54.2147169.7-169.5174.5-17400110.4Q36E34-Q36 VanDerWaalsContact C-N 3.34Å; E34-Q36 PolarHBondContact O-N 2.83Å
35G84.5Confident92.2Very high51 Ų5189.4 Ų89.453%0.52644%0.443SS..THydrogen-bonded Turntrans83.70.5179.900000115.4S99G35-S99 WeakPolarHBondContact O-CB 3.42Å
36Q88.5Confident92.2Very high104 Ų10489.7 Ų89.749%0.48645%0.446SS..  trans-101.5135176.5-64.2-173.5-25.400112K33 E34K33-Q36 HydrophobicContact CB-CG 4.5Å; K33-Q36 PolarHBondContact O-N 2.94Å; E34-Q36 VanDerWaalsContact C-N 3.34Å; E34-Q36 PolarHBondContact O-N 2.83Å
37N92.4Very high92.1Very high101 Ų10192.1 Ų92.154%0.5445%0.454SS..  trans-69.2145168.9-68.5-3.4000110.2T96 V97 T98 S99N37-T96 HydrophobicContact CB-CG2 4.37Å; N37-V97 WeakPolarHBondContact CA-O 3.04Å; N37-T98 WeakPolarHBondContact OD1-CA 3.46Å; N37-S99 WeakPolarHBondContact OD1-CB 3.48Å; N37-S99 PolarHBondContact OD1-N 2.97Å; N37-S99 PolarHBondContact OD1-OG 3.23Å
38V92.7Very high92.2Very high21 Ų2191.4 Ų91.413%0.12745%0.446CS..EExtended strand (participates in β ladder)trans-130.8132.4-179161.90000109L30 R32 L40 T96 V97L30-V38 HydrophobicContact CD2-CB 3.93Å; L30-V38 HydrophobicContact CD2-CG1 3.02Å; L30-V38 HydrophobicContact CD2-CG2 3.63Å; L30-V38 HydrophobicContact CG-CG1 4.5Å; R32-V38 HydrophobicContact CB-CG2 4.19Å; R32-V38 HydrophobicContact CG-CG2 3.81Å; V38-L40 HydrophobicContact CG1-CD2 3.93Å; V38-L40 HydrophobicContact CG1-CG 4.33Å; V38-T96 CarbonylContact O-C 3.54Å; V38-T96 WeakPolarHBondContact O-CA 3.26Å; V38-V97 HydrophobicContact CB-CB 4.42Å; V38-V97 PolarHBondContact N-O 2.62Å; V38-V97 PolarHBondContact O-N 3.46Å
39T95.9Very high92.5Very high82 Ų8286.6 Ų86.650%0.50343%0.429SS..EExtended strand (participates in β ladder)trans-108.3126.5169.8-53.60000110.3P94 L95 T96T39-P94 HydrophobicContact CG2-CB 4.01Å; T39-L95 CarbonylContact C-O 3.39Å; T39-L95 WeakPolarHBondContact CA-O 3.28Å; T39-T96 PolarHBondContact OG1-OG1 3.44Å
40L97.2Very high92.8Very high16 Ų1679.1 Ų79.18%0.08440%0.4CS..EExtended strand (participates in β ladder)trans-98.9127.3169.9-53.9179.3000107.8L30 V38 W53 P94 L95 Y108L30-L40 HydrophobicContact CD2-CD2 4.34Å; V38-L40 HydrophobicContact CG1-CD2 3.93Å; V38-L40 HydrophobicContact CG1-CG 4.33Å; L40-W53 HydrophobicContact CB-CH2 3.73Å; L40-W53 HydrophobicContact CB-CZ2 4.15Å; L40-W53 HydrophobicContact CB-CZ3 4.43Å; L40-W53 HydrophobicContact CD1-CH2 4.37Å; L40-W53 HydrophobicContact CD1-CZ3 4.27Å; L40-P94 CarbonylContact O-C 3.4Å; L40-P94 VanDerWaalsContact O-CA 3.3Å; L40-P94 WeakPolarHBondContact O-CA 3.37Å; L40-L95 HydrophobicContact CD1-CD2 4.4Å; L40-L95 PolarHBondContact N-O 3.44Å; L40-L95 PolarHBondContact O-N 3.49Å; L40-Y108 HydrophobicContact CD1-CD1 4.17Å; L40-Y108 HydrophobicContact CD1-CD2 3.8Å; L40-Y108 HydrophobicContact CD1-CE2 4.49Å; L40-Y108 HydrophobicContact CD1-CG 3.58Å
41S98.1Very high93.2Very high42 Ų4276.5 Ų76.529%0.29439%0.387SS..EExtended strand (participates in β ladder)trans-85143.2172.559.90000110.3Q25 S26Q25-S41 WeakPolarHBondContact CA-O 3.28Å; S26-S41 WeakPolarHBondContact CA-OG 3.34Å; S26-S41 VanDerWaalsContact CB-OG 3.28Å; S26-S41 WeakPolarHBondContact CB-OG 3.46Å; S26-S41 PolarHBondContact N-O 3.2Å; S26-S41 VanDerWaalsContact N-O 3.15Å; S26-S41 PolarHBondContact N-OG 2.69Å; S26-S41 PolarHBondContact O-N 3.01Å; S26-S41 PolarHBondContact O-OG 2.93Å
42C98.2Very high93.8Very high0 Ų070.4 Ų70.40%036%0.359CS..EExtended strand (participates in β ladder)trans-137.2123.6164.7176.80000108.7T24 Q25 M51 W53 S92 F93 C110T24-C42 WeakPolarHBondContact O-CA 3.46Å; Q25-C42 HydrophobicContact CG-CB 4.41Å; C42-M51 HydrophobicContact CB-CE 4.4Å; C42-M51 WeakPolarHBondContact SG-CE 3Å; C42-W53 HydrophobicContact CB-CH2 4.05Å; C42-W53 HydrophobicContact CB-CZ2 3.39Å; C42-S92 WeakPolarHBondContact O-CA 3.32Å; C42-F93 PolarHBondContact O-N 3.34Å; C42-C110 HydrophobicContact CB-CB 3.54Å; C42-C110 WeakPolarHBondContact CB-SG 3.04Å; C42-C110 WeakPolarHBondContact SG-CB 3.33Å; C42-C110 CovalentContact SG-SG 2Å; C42-C110 PolarHBondContact SG-SG 3.27Å
43E98Very high94.5Very high81 Ų8162.6 Ų62.638%0.37933%0.329SS..EExtended strand (participates in β ladder)trans-122.6144.4178.1-63.6-66.9158.300109.3I23 T24 E91 S92I23-E43 CarbonylContact C-O 3.57Å; I23-E43 WeakPolarHBondContact CA-O 3.38Å; T24-E43 PolarHBondContact N-O 3.38Å; T24-E43 PolarHBondContact O-N 3.15Å; E43-E91 CarbonylContact C-O 3.47Å; E43-E91 WeakPolarHBondContact CA-O 3.39Å; E43-S92 WeakPolarHBondContact OE1-CB 3.37Å; E43-S92 PolarHBondContact OE1-OG 2.77Å; E43-S92 WeakPolarHBondContact OE2-CA 3.43Å; E43-S92 VanDerWaalsContact OE2-CB 3.31Å; E43-S92 WeakPolarHBondContact OE2-CB 3.34Å
44Q96.8Very high95.2Very high9 Ų957.5 Ų57.54%0.04231%0.306CS..EExtended strand (participates in β ladder)trans-130.3147.3174.265.878.126.600112.8G22 I23 H48 M51 K90 E91G22-Q44 CarbonylContact O-C 3.53Å; G22-Q44 WeakPolarHBondContact O-CA 3.42Å; G22-Q44 WeakPolarHBondContact O-CB 3.43Å; I23-Q44 HydrophobicContact CG1-CB 4.22Å; Q44-H48 PolarHBondContact NE2-O 3.25Å; Q44-M51 HydrophobicContact CB-CE 4.13Å; Q44-M51 HydrophobicContact CG-CE 3.73Å; Q44-M51 HydrophobicContact CG-CG 4.33Å; Q44-M51 HydrophobicContact CG-SD 3.69Å; Q44-K90 PolarHBondContact NE2-O 3.31Å; Q44-E91 PolarHBondContact N-O 2.81Å; Q44-E91 WeakPolarHBondContact O-CB 3.31Å
45N96Very high95.9Very high108 Ų10849 Ų4958%0.57827%0.266SS*.  trans-117.819.1177.2704.7000113.2D20 G22D20-N45 PolarHBondContact OD2-ND2 2.97Å; G22-N45 WeakPolarHBondContact CA-OD1 3.49Å; G22-N45 PolarHBondContact O-N 3.05Å; G22-N45 PolarHBondContact O-OD1 3.37Å
46L95.8Very high96.4Very high71 Ų7150 Ų5037%0.37226%0.257SS..SBendtrans-93.2-4-175.3-61171.1000113.3I23 H48I23-L46 HydrophobicContact CG1-CD1 4.24Å; L46-H48 HydrophobicContact CB-CB 4.45Å; L46-H48 PolarHBondContact O-CD2 2.8Å; L46-H48 PolarHBondContact O-N 3.28Å
47N95.7Very high96.7Very high115 Ų11545.8 Ų45.862%0.61524%0.237SC*.  trans56.429.5-173.5-171.338.1000113.1K90N47-K90 VanDerWaalsContact C-CE 3.46Å; N47-K90 WeakPolarHBondContact O-CE 3.47Å; N47-K90 PolarHBondContact O-NZ 3.42Å; N47-K90 VanDerWaalsContact OD1-CE 3.25Å; N47-K90 WeakPolarHBondContact OD1-CE 3.18Å; N47-K90 PolarHBondContact OD1-NZ 3.02Å
48H97.7Very high96.6Very high36 Ų3645.8 Ų45.817%0.16724%0.243CC..  trans-73.9137.5175.2-76.8178.5000111.4Q44 L46 K90 S112 S113Q44-H48 PolarHBondContact NE2-O 3.25Å; L46-H48 HydrophobicContact CB-CB 4.45Å; L46-H48 PolarHBondContact O-CD2 2.8Å; L46-H48 PolarHBondContact O-N 3.28Å; H48-K90 VanDerWaalsContact C-CE 3.45Å; H48-K90 WeakPolarHBondContact O-CE 3.48Å; H48-S112 PolarHBondContact ND1-O 3.04Å; H48-S112 PolarHBondContact ND1-OG 3.32Å; H48-S113 VanDerWaalsContact CB-O 3.26Å; H48-S113 WeakPolarHBondContact CB-O 3.19Å; H48-S113 VanDerWaalsContact CG-C 3.45Å; H48-S113 PolarHBondContact ND1-N 2.75Å
49D97.2Very high96.6Very high68 Ų6849.2 Ų49.236%0.36428%0.283SS..SBendtrans-78-43.1178.4-71.1-44.3000110.7Q69 R87 K90 S113D49-Q69 CarbonylContact C-O 3.49Å; D49-Q69 VanDerWaalsContact C-O 3.29Å; D49-Q69 WeakPolarHBondContact CB-O 2.98Å; D49-Q69 CarbonylContact O-C 3.55Å; D49-Q69 VanDerWaalsContact O-O 3.14Å; D49-R87 VanDerWaalsContact O-CZ 3.3Å; D49-R87 PolarHBondContact O-NH1 3.01Å; D49-R87 PolarHBondContact O-NH2 3.08Å; D49-K90 WeakPolarHBondContact OD1-CE 3.37Å; D49-K90 IonicContact OD1-NZ 3.68Å; D49-K90 PolarHBondContact OD1-NZ 3.49Å; D49-K90 IonicContact OD2-NZ 2.62Å; D49-S113 PolarHBondContact N-O 2.9Å
50A98.4Very high96.4Very high5 Ų549.7 Ų49.74%0.04128%0.28CS..EExtended strand (participates in β ladder)trans-89.3140.9-177.600000113.4Y52 S68 S112 S113A50-Y52 HydrophobicContact CB-CE2 3.68Å; A50-Y52 WeakPolarHBondContact CB-OH 3.3Å; A50-S68 CarbonylContact C-O 3.52Å; A50-S68 WeakPolarHBondContact CA-O 3.39Å; A50-S112 CarbonylContact O-C 3.53Å; A50-S112 WeakPolarHBondContact O-CA 3.42Å; A50-S112 WeakPolarHBondContact O-CB 3.33Å; A50-S113 PolarHBondContact N-O 2.77Å; A50-S113 PolarHBondContact O-N 2.66Å
51M98.7Very high96.3Very high0 Ų051.4 Ų51.40%030%0.301CS..EExtended strand (participates in β ladder)trans-137149.8172.1-67.8-175.280.400111C42 Q44 Y67 S68 F93 A111C42-M51 HydrophobicContact CB-CE 4.4Å; C42-M51 WeakPolarHBondContact SG-CE 3Å; Q44-M51 HydrophobicContact CB-CE 4.13Å; Q44-M51 HydrophobicContact CG-CE 3.73Å; Q44-M51 HydrophobicContact CG-CG 4.33Å; Q44-M51 HydrophobicContact CG-SD 3.69Å; M51-Y67 CarbonylContact O-C 3.57Å; M51-Y67 VanDerWaalsContact O-CA 3.28Å; M51-Y67 WeakPolarHBondContact O-CA 3.47Å; M51-S68 PolarHBondContact N-O 3.09Å; M51-S68 PolarHBondContact O-N 2.9Å; M51-F93 HydrophobicContact CB-CB 3.83Å; M51-F93 HydrophobicContact CB-CD1 3.6Å; M51-F93 HydrophobicContact CB-CE1 4.37Å; M51-F93 HydrophobicContact CB-CG 3.92Å; M51-F93 HydrophobicContact CE-CB 3.78Å; M51-F93 HydrophobicContact CG-CB 4.38Å; M51-F93 WeakPolarHBondContact O-CE1 3.27Å; M51-F93 HydrophobicContact SD-CB 3.66Å; M51-A111 CarbonylContact C-O 3.56Å; M51-A111 VanDerWaalsContact CA-O 3.32Å; M51-A111 WeakPolarHBondContact CA-O 3.12Å
52Y98.7Very high96.2Very high49 Ų4954 Ų5419%0.19231%0.311CS..EExtended strand (participates in β ladder)trans-139.8145-168.5-53.2-96.7000110.8A50 Y54 L64 Y67 C110 A111 S113A50-Y52 HydrophobicContact CB-CE2 3.68Å; A50-Y52 WeakPolarHBondContact CB-OH 3.3Å; Y52-Y54 VanDerWaalsContact CB-CE2 3.45Å; Y52-Y54 HydrophobicContact CG-CE2 4.24Å; Y52-L64 HydrophobicContact CD1-CD1 4.11Å; Y52-Y67 HydrophobicContact CD1-CG 4.34Å; Y52-Y67 HydrophobicContact CE1-CD2 4.37Å; Y52-Y67 HydrophobicContact CE1-CG 4.27Å; Y52-C110 VanDerWaalsContact O-CA 3.31Å; Y52-C110 WeakPolarHBondContact O-CA 3.31Å; Y52-A111 HydrophobicContact CD2-CB 4.43Å; Y52-A111 PolarHBondContact N-O 2.94Å; Y52-A111 PolarHBondContact O-N 2.62Å; Y52-S113 PolarHBondContact OH-OG 3.32Å
53W98.7Very high96.1Very high0 Ų057.4 Ų57.40%032%0.324CS..EExtended strand (participates in β ladder)trans-117.7129.4166.1-84.7104000111Q25 L40 C42 I65 Y66 F93 L95 C110Q25-W53 HydrophobicContact CG-CH2 4.33Å; Q25-W53 VanDerWaalsContact NE2-CZ3 3.29Å; L40-W53 HydrophobicContact CB-CH2 3.73Å; L40-W53 HydrophobicContact CB-CZ2 4.15Å; L40-W53 HydrophobicContact CB-CZ3 4.43Å; L40-W53 HydrophobicContact CD1-CH2 4.37Å; L40-W53 HydrophobicContact CD1-CZ3 4.27Å; C42-W53 HydrophobicContact CB-CH2 4.05Å; C42-W53 HydrophobicContact CB-CZ2 3.39Å; W53-I65 HydrophobicContact CB-CB 4.29Å; W53-I65 HydrophobicContact CB-CD1 4.45Å; W53-I65 WeakPolarHBondContact O-CB 3.2Å; W53-I65 PolarHBondContact O-N 2.59Å; W53-Y66 PolarHBondContact N-O 2.92Å; W53-F93 AromaticContact CD1-CD1 3.45Å; W53-F93 VanDerWaalsContact CD1-CD1 3.45Å; W53-F93 AromaticContact CD1-CE1 3.61Å; W53-F93 AromaticContact NE1-CD1 3.81Å; W53-F93 PolarHBondContact NE1-O 2.95Å; W53-L95 HydrophobicContact CB-CD1 4.49Å; W53-L95 HydrophobicContact CB-CD2 4.21Å; W53-L95 HydrophobicContact CD2-CB 3.65Å; W53-L95 HydrophobicContact CD2-CD2 3.77Å; W53-L95 HydrophobicContact CD2-CG 4.27Å; W53-L95 VanDerWaalsContact CE2-CB 3.41Å; W53-L95 HydrophobicContact CE3-CB 4.31Å; W53-L95 HydrophobicContact CE3-CD2 3.8Å; W53-L95 HydrophobicContact CG-CB 3.82Å; W53-L95 HydrophobicContact CG-CD1 4.37Å; W53-L95 HydrophobicContact CG-CD2 3.97Å; W53-L95 HydrophobicContact CG-CG 4.28Å; W53-L95 HydrophobicContact CH2-CB 4.5Å; W53-L95 HydrophobicContact CZ2-CB 3.86Å; W53-L95 HydrophobicContact CZ3-CD2 4.41Å; W53-C110 HydrophobicContact CD2-CB 4.28Å; W53-C110 HydrophobicContact CE3-CB 4.16Å; W53-C110 HydrophobicContact CH2-CB 4.03Å; W53-C110 HydrophobicContact CZ2-CB 4.14Å; W53-C110 HydrophobicContact CZ3-CB 4.02Å
54Y98Very high96.2Very high60 Ų6055 Ų5524%0.23531%0.313CS..EExtended strand (participates in β ladder)trans-117148.3174.2-59.3-87.6000110.4Y52 L62 R63 L64 Y108 L109 A111Y52-Y54 VanDerWaalsContact CB-CE2 3.45Å; Y52-Y54 HydrophobicContact CG-CE2 4.24Å; Y54-L62 HydrophobicContact CD1-CB 4.17Å; Y54-R63 VanDerWaalsContact CA-O 3.31Å; Y54-R63 WeakPolarHBondContact CA-O 3.39Å; Y54-L64 HydrophobicContact CD1-CB 4.23Å; Y54-L64 HydrophobicContact CD1-CD1 3.99Å; Y54-L64 HydrophobicContact CE1-CB 4.05Å; Y54-L64 HydrophobicContact CE1-CD1 3.53Å; Y54-L64 HydrophobicContact CE1-CG 4.37Å; Y54-L64 HydrophobicContact CE2-CD1 4.41Å; Y54-Y108 WeakPolarHBondContact O-CA 3.18Å; Y54-L109 PolarHBondContact N-O 2.88Å; Y54-L109 PolarHBondContact O-N 3.12Å; Y54-A111 HydrophobicContact CE2-CB 4.11Å
55R96.3Very high96.2Very high10 Ų1054.6 Ų54.64%0.03831%0.311CS..EExtended strand (participates in β ladder)trans-108.4141.1161.8146.3178.6-77.6-160.5-0.6109.1D57 R63 I65 I79 Y83 N103 A106 F107 Y108R55-D57 VanDerWaalsContact CD-OD1 3.28Å; R55-D57 WeakPolarHBondContact CD-OD1 3.4Å; R55-D57 WeakPolarHBondContact CG-OD1 3.27Å; R55-D57 IonicContact NE-OD1 3.54Å; R55-D57 IonicContact NH1-OD1 3.78Å; R55-R63 PolarHBondContact N-O 3.31Å; R55-R63 PolarHBondContact O-N 3.01Å; R55-I65 HydrophobicContact CB-CD1 3.77Å; R55-I65 HydrophobicContact CB-CG1 4.06Å; R55-I79 HydrophobicContact CB-CD1 3.84Å; R55-I79 HydrophobicContact CG-CD1 4.04Å; R55-Y83 PolarHBondContact NE-OH 2.68Å; R55-Y83 PolarHBondContact NH1-OH 3.2Å; R55-Y83 PolarHBondContact NH2-OH 3.46Å; R55-Y83 VanDerWaalsContact NH2-OH 3.09Å; R55-N103 PolarHBondContact NH1-O 3Å; R55-N103 PolarHBondContact NH2-O 2.86Å; R55-A106 HydrophobicContact CG-CB 4.04Å; R55-A106 VanDerWaalsContact NE-CB 3.32Å; R55-F107 CarbonylContact C-O 3.58Å; R55-F107 WeakPolarHBondContact CA-O 3.17Å; R55-Y108 HydrophobicContact CB-CD1 4.36Å; R55-Y108 HydrophobicContact CB-CE1 4.28Å; R55-Y108 PolarHBondContact NH2-OH 2.9Å
56Q95.6Very high96.4Very high72 Ų7250.4 Ų50.434%0.33629%0.288SS..EExtended strand (participates in β ladder)trans-123.4117.4168-166.6175.32500109.6Q60 L62 F107Q56-Q60 PolarHBondContact NE2-O 2.82Å; Q56-L62 HydrophobicContact CB-CD2 3.9Å; Q56-L62 HydrophobicContact CG-CD2 4.33Å; Q56-F107 HydrophobicContact CB-CB 4.2Å; Q56-F107 PolarHBondContact N-O 2.89Å; Q56-F107 PolarHBondContact O-N 2.78Å
57D93.4Very high96.5Very high15 Ų1550 Ų508%0.0828%0.282CS..  trans-87.4151.9170.8-70.3-3.2000109.3R55 G59 Q60 R63R55-D57 VanDerWaalsContact CD-OD1 3.28Å; R55-D57 WeakPolarHBondContact CD-OD1 3.4Å; R55-D57 WeakPolarHBondContact CG-OD1 3.27Å; R55-D57 IonicContact NE-OD1 3.54Å; R55-D57 IonicContact NH1-OD1 3.78Å; D57-G59 PolarHBondContact O-N 2.94Å; D57-Q60 HydrophobicContact CB-CB 4.14Å; D57-Q60 HydrophobicContact CB-CG 4.19Å; D57-Q60 PolarHBondContact O-N 2.96Å; D57-Q60 PolarHBondContact OD2-NE2 2.97Å; D57-R63 IonicContact OD1-NH2 4Å; D57-R63 IonicContact OD2-CZ 3.98Å; D57-R63 IonicContact OD2-NH2 2.66Å; D57-R63 PolarHBondContact OD2-NH2 2.95Å
58P91.1Very high96.6Very high101 Ų10144.5 Ų44.566%0.65625%0.252SS*.THydrogen-bonded Turntrans-52.2126.8177.1-27.135.2000112.3Q60P58-Q60 PolarHBondContact O-N 3.34Å
59G92.2Very high96.7Very high94 Ų9448 Ų4897%0.96927%0.269SS*.THydrogen-bonded Turntrans73.83.4-179.800000115.4D57D57-G59 PolarHBondContact O-N 2.94Å
60Q91.9Very high96.7Very high92 Ų9249.6 Ų49.643%0.4328%0.276SS..SBendtrans-110.4161.6178-63-178.650.500111.9Q56 D57 P58Q56-Q60 PolarHBondContact NE2-O 2.82Å; D57-Q60 HydrophobicContact CB-CB 4.14Å; D57-Q60 HydrophobicContact CB-CG 4.19Å; D57-Q60 PolarHBondContact O-N 2.96Å; D57-Q60 PolarHBondContact OD2-NE2 2.97Å; P58-Q60 PolarHBondContact O-N 3.34Å
61G94.5Very high96.6Very high52 Ų5252 Ų5254%0.53629%0.29SS..  trans-71.6173170.900000113
62L96.6Very high96.6Very high95 Ų9558.3 Ų58.350%0.49732%0.324SS..EExtended strand (participates in β ladder)trans-67.3137.2171.1-65.6170.7000110.2Y54 Q56 L109Y54-L62 HydrophobicContact CD1-CB 4.17Å; Q56-L62 HydrophobicContact CB-CD2 3.9Å; Q56-L62 HydrophobicContact CG-CD2 4.33Å; L62-L109 HydrophobicContact CD2-CD1 3.47Å; L62-L109 VanDerWaalsContact CD2-CD1 3.47Å
63R97.4Very high96.6Very high73 Ų7358.9 Ų58.928%0.27533%0.33SS..EExtended strand (participates in β ladder)trans-124.3135.4170.9-69.6178.3-66.2-179.6-0109.7Y54 R55 D57 I79Y54-R63 VanDerWaalsContact CA-O 3.31Å; Y54-R63 WeakPolarHBondContact CA-O 3.39Å; R55-R63 PolarHBondContact N-O 3.31Å; R55-R63 PolarHBondContact O-N 3.01Å; D57-R63 IonicContact OD1-NH2 4Å; D57-R63 IonicContact OD2-CZ 3.98Å; D57-R63 IonicContact OD2-NH2 2.66Å; D57-R63 PolarHBondContact OD2-NH2 2.95Å; R63-I79 HydrophobicContact CB-CD1 3.58Å; R63-I79 HydrophobicContact CB-CG1 3.92Å
64L98.4Very high96.6Very high30 Ų3062.8 Ų62.816%0.15735%0.347CS..EExtended strand (participates in β ladder)trans-77.1129-176.8-17566.1000109.9Y52 Y54 Y67 G77 D78 I79Y52-L64 HydrophobicContact CD1-CD1 4.11Å; Y54-L64 HydrophobicContact CD1-CB 4.23Å; Y54-L64 HydrophobicContact CD1-CD1 3.99Å; Y54-L64 HydrophobicContact CE1-CB 4.05Å; Y54-L64 HydrophobicContact CE1-CD1 3.53Å; Y54-L64 HydrophobicContact CE1-CG 4.37Å; Y54-L64 HydrophobicContact CE2-CD1 4.41Å; L64-Y67 HydrophobicContact CD2-CD1 3.78Å; L64-Y67 HydrophobicContact CD2-CE1 4.44Å; L64-Y67 HydrophobicContact CD2-CG 4.48Å; L64-G77 CarbonylContact O-C 3.43Å; L64-G77 WeakPolarHBondContact O-CA 3.09Å; L64-D78 PolarHBondContact N-OD2 2.95Å; L64-D78 PolarHBondContact O-N 2.8Å; L64-I79 VanDerWaalsContact O-CG1 3.28Å; L64-I79 WeakPolarHBondContact O-CG1 3.13Å; L64-I79 PolarHBondContact O-N 3.08Å; L64-I79 VanDerWaalsContact O-N 3.08Å
65I98.1Very high96.6Very high0 Ų064.1 Ų64.10%036%0.356CS..EExtended strand (participates in β ladder)trans-91.9-58.4176.7-49.4178.4000109.5W53 R55 G77 I79 Y83 L95 Y108W53-I65 HydrophobicContact CB-CB 4.29Å; W53-I65 HydrophobicContact CB-CD1 4.45Å; W53-I65 WeakPolarHBondContact O-CB 3.2Å; W53-I65 PolarHBondContact O-N 2.59Å; R55-I65 HydrophobicContact CB-CD1 3.77Å; R55-I65 HydrophobicContact CB-CG1 4.06Å; I65-G77 WeakPolarHBondContact O-CA 3.18Å; I65-G77 PolarHBondContact O-N 2.88Å; I65-I79 HydrophobicContact CG1-CD1 4.06Å; I65-I79 HydrophobicContact CG1-CG1 4.14Å; I65-Y83 HydrophobicContact CD1-CD1 4.33Å; I65-Y83 HydrophobicContact CD1-CE1 4.09Å; I65-Y83 HydrophobicContact CG2-CD1 3.98Å; I65-Y83 HydrophobicContact CG2-CD2 3.35Å; I65-Y83 HydrophobicContact CG2-CE1 4.49Å; I65-Y83 HydrophobicContact CG2-CE2 3.92Å; I65-Y83 HydrophobicContact CG2-CG 3.35Å; I65-L95 HydrophobicContact CD1-CD2 3.75Å; I65-L95 HydrophobicContact CG2-CD1 4.14Å; I65-Y108 HydrophobicContact CD1-CD1 3.87Å; I65-Y108 HydrophobicContact CD1-CE1 3.93Å
66Y98.8Very high96.7Very high21 Ų2171 Ų718%0.08239%0.386CS..EExtended strand (participates in β ladder)trans-148.8153.3179.3-86.6-86.3000109.1W53 F74 Q75 K76 A80 V85W53-Y66 PolarHBondContact N-O 2.92Å; Y66-F74 AromaticContact CD1-CD2 3.96Å; Y66-F74 HydrophobicContact CD1-CD2 3.96Å; Y66-F74 AromaticContact CE1-CD2 3.88Å; Y66-F74 HydrophobicContact CE1-CD2 3.88Å; Y66-F74 HydrophobicContact CE1-CE2 4.23Å; Y66-Q75 WeakPolarHBondContact CA-O 3.45Å; Y66-Q75 WeakPolarHBondContact CD1-O 2.93Å; Y66-K76 HydrophobicContact CD1-CG 4.45Å; Y66-K76 HydrophobicContact CE1-CB 4.36Å; Y66-K76 HydrophobicContact CE1-CG 3.63Å; Y66-A80 HydrophobicContact CD2-CB 4.3Å; Y66-A80 HydrophobicContact CE1-CB 4.48Å; Y66-A80 HydrophobicContact CE2-CB 3.6Å; Y66-V85 HydrophobicContact CD1-CG2 3.57Å; Y66-V85 HydrophobicContact CD2-CG1 3.92Å; Y66-V85 HydrophobicContact CD2-CG2 4.19Å; Y66-V85 HydrophobicContact CE1-CG2 4.13Å; Y66-V85 HydrophobicContact CG-CB 4.41Å; Y66-V85 HydrophobicContact CG-CG1 3.86Å; Y66-V85 HydrophobicContact CG-CG2 3.62Å
67Y98.7Very high96.8Very high62 Ų6268.6 Ų68.624%0.24338%0.38CS..EExtended strand (participates in β ladder)trans-136.9161.4166.671.3-80.8000110.4M51 Y52 L64 Q69 F74 Q75M51-Y67 CarbonylContact O-C 3.57Å; M51-Y67 VanDerWaalsContact O-CA 3.28Å; M51-Y67 WeakPolarHBondContact O-CA 3.47Å; Y52-Y67 HydrophobicContact CD1-CG 4.34Å; Y52-Y67 HydrophobicContact CE1-CD2 4.37Å; Y52-Y67 HydrophobicContact CE1-CG 4.27Å; L64-Y67 HydrophobicContact CD2-CD1 3.78Å; L64-Y67 HydrophobicContact CD2-CE1 4.44Å; L64-Y67 HydrophobicContact CD2-CG 4.48Å; Y67-Q69 HydrophobicContact CD2-CG 4.05Å; Y67-Q69 HydrophobicContact CE2-CG 3.97Å; Y67-F74 CarbonylContact O-C 3.29Å; Y67-F74 VanDerWaalsContact O-CA 3.31Å; Y67-F74 WeakPolarHBondContact O-CA 3.27Å; Y67-Q75 HydrophobicContact CD1-CB 3.92Å; Y67-Q75 HydrophobicContact CD2-CB 4.42Å; Y67-Q75 HydrophobicContact CE1-CB 3.36Å; Y67-Q75 HydrophobicContact CE1-CG 4.35Å; Y67-Q75 HydrophobicContact CE2-CB 3.9Å; Y67-Q75 HydrophobicContact CE2-CG 4.12Å; Y67-Q75 HydrophobicContact CG-CB 4.42Å; Y67-Q75 PolarHBondContact N-O 2.92Å; Y67-Q75 PolarHBondContact O-N 2.75Å
68S98.8Very high97Very high0 Ų073.9 Ų73.90%041%0.409CS..EExtended strand (participates in β ladder)trans-141.1127.9176.8165.80000107.3A50 M51 I70 D73 R87A50-S68 CarbonylContact C-O 3.52Å; A50-S68 WeakPolarHBondContact CA-O 3.39Å; M51-S68 PolarHBondContact N-O 3.09Å; M51-S68 PolarHBondContact O-N 2.9Å; S68-I70 PolarHBondContact OG-O 2.93Å; S68-D73 WeakPolarHBondContact CB-O 3.24Å; S68-D73 PolarHBondContact OG-O 2.75Å; S68-R87 PolarHBondContact O-NH1 2.91Å; S68-R87 VanDerWaalsContact O-NH1 3.12Å; S68-R87 WeakPolarHBondContact OG-CD 3.28Å; S68-R87 WeakPolarHBondContact OG-CG 3.5Å; S68-R87 PolarHBondContact OG-NH1 2.82Å
69Q98.2Very high97.1Very high109 Ų10971 Ų7151%0.50939%0.387SS..SBendtrans-93.6-24.3177.9-66.1-176.4106.900112.3D49 Y67D49-Q69 CarbonylContact C-O 3.49Å; D49-Q69 VanDerWaalsContact C-O 3.29Å; D49-Q69 WeakPolarHBondContact CB-O 2.98Å; D49-Q69 CarbonylContact O-C 3.55Å; D49-Q69 VanDerWaalsContact O-O 3.14Å; Y67-Q69 HydrophobicContact CD2-CG 4.05Å; Y67-Q69 HydrophobicContact CE2-CG 3.97Å
70I97.3Very high97.3Very high101 Ų10167.1 Ų67.152%0.51835%0.346SS..SBendtrans-145.9160.9-178.260.6175.2000110.2S68 D73S68-I70 PolarHBondContact OG-O 2.93Å; I70-D73 HydrophobicContact CD1-CB 4.22Å; I70-D73 HydrophobicContact CG1-CB 3.7Å; I70-D73 PolarHBondContact O-N 2.87Å; I70-D73 VanDerWaalsContact O-O 3.08Å
71V98.1Very high97.5Very high56 Ų5671.1 Ų71.134%0.33937%0.365SS..THydrogen-bonded Turntrans-59.2141.5174-176.90000110.4D73 R87 E88 K90V71-D73 PolarHBondContact O-N 2.76Å; V71-R87 WeakPolarHBondContact CG1-O 3.31Å; V71-E88 WeakPolarHBondContact CG1-O 3.48Å; V71-K90 HydrophobicContact CG2-CB 3.81Å
72N97.8Very high97.4Very high132 Ų13269.4 Ų69.471%0.70635%0.347SS*.THydrogen-bonded Turntrans65.312.5-177.6-55-43.9000115.7R87N72-R87 PolarHBondContact N-O 2.87Å
73D98.2Very high97.4Very high61 Ų6165.5 Ų65.533%0.32633%0.326SS..  trans-132.8143.7172.4-174.543000111.4S68 I70 V71S68-D73 WeakPolarHBondContact CB-O 3.24Å; S68-D73 PolarHBondContact OG-O 2.75Å; I70-D73 HydrophobicContact CD1-CB 4.22Å; I70-D73 HydrophobicContact CG1-CB 3.7Å; I70-D73 PolarHBondContact O-N 2.87Å; I70-D73 VanDerWaalsContact O-O 3.08Å; V71-D73 PolarHBondContact O-N 2.76Å
74F98.5Very high97.4Very high82 Ų8264.5 Ų64.536%0.3633%0.33SS..  trans-156.7149175.556.2-98.5000111Y66 Y67 V85 F93Y66-F74 AromaticContact CD1-CD2 3.96Å; Y66-F74 HydrophobicContact CD1-CD2 3.96Å; Y66-F74 AromaticContact CE1-CD2 3.88Å; Y66-F74 HydrophobicContact CE1-CD2 3.88Å; Y66-F74 HydrophobicContact CE1-CE2 4.23Å; Y67-F74 CarbonylContact O-C 3.29Å; Y67-F74 VanDerWaalsContact O-CA 3.31Å; Y67-F74 WeakPolarHBondContact O-CA 3.27Å; F74-V85 HydrophobicContact CB-CG2 3.99Å; F74-V85 HydrophobicContact CD1-CG2 4.22Å; F74-V85 HydrophobicContact CD2-CG2 3.68Å; F74-V85 HydrophobicContact CE2-CG2 4.21Å; F74-V85 HydrophobicContact CG-CG2 3.69Å; F74-F93 HydrophobicContact CB-CE2 4.3Å
75Q98.6Very high97.4Very high89 Ų8963.8 Ų63.842%0.41633%0.327SS..EExtended strand (participates in β ladder)trans-125.7144.7-173.7-62.1-6851.200110.7Y66 Y67Y66-Q75 WeakPolarHBondContact CA-O 3.45Å; Y66-Q75 WeakPolarHBondContact CD1-O 2.93Å; Y67-Q75 HydrophobicContact CD1-CB 3.92Å; Y67-Q75 HydrophobicContact CD2-CB 4.42Å; Y67-Q75 HydrophobicContact CE1-CB 3.36Å; Y67-Q75 HydrophobicContact CE1-CG 4.35Å; Y67-Q75 HydrophobicContact CE2-CB 3.9Å; Y67-Q75 HydrophobicContact CE2-CG 4.12Å; Y67-Q75 HydrophobicContact CG-CB 4.42Å; Y67-Q75 PolarHBondContact N-O 2.92Å; Y67-Q75 PolarHBondContact O-N 2.75Å
76K98.6Very high97.4Very high154 Ų15465.7 Ų65.767%0.6734%0.34SS*.EExtended strand (participates in β ladder)trans-68.8137177.3-66.2-177179179.50110.1Y66 A80Y66-K76 HydrophobicContact CD1-CG 4.45Å; Y66-K76 HydrophobicContact CE1-CB 4.36Å; Y66-K76 HydrophobicContact CE1-CG 3.63Å; K76-A80 HydrophobicContact CB-CB 3.74Å; K76-A80 HydrophobicContact CD-CB 3.94Å; K76-A80 HydrophobicContact CG-CB 3.69Å
77G98.1Very high97.4Very high21 Ų2164.9 Ų64.922%0.21634%0.337CS..  trans-88.9-160.8164.600000112L64 I65 I79L64-G77 CarbonylContact O-C 3.43Å; L64-G77 WeakPolarHBondContact O-CA 3.09Å; I65-G77 WeakPolarHBondContact O-CA 3.18Å; I65-G77 PolarHBondContact O-N 2.88Å; G77-I79 VanDerWaalsContact C-N 3.26Å; G77-I79 PolarHBondContact O-N 3.13Å
78D96.1Very high97.4Very high127 Ų12768.8 Ų68.868%0.67936%0.357SS*.THydrogen-bonded Turntrans-62-31.6-178.7-47.6-49.9000113.1L64L64-D78 PolarHBondContact N-OD2 2.95Å; L64-D78 PolarHBondContact O-N 2.8Å
79I94.9Very high97.3Very high39 Ų3975.1 Ų75.120%0.239%0.385CS..THydrogen-bonded Turntrans-133.451.6-169.554.8161.9000113.1R55 R63 L64 I65 G77 E81 Y83R55-I79 HydrophobicContact CB-CD1 3.84Å; R55-I79 HydrophobicContact CG-CD1 4.04Å; R63-I79 HydrophobicContact CB-CD1 3.58Å; R63-I79 HydrophobicContact CB-CG1 3.92Å; L64-I79 VanDerWaalsContact O-CG1 3.28Å; L64-I79 WeakPolarHBondContact O-CG1 3.13Å; L64-I79 PolarHBondContact O-N 3.08Å; L64-I79 VanDerWaalsContact O-N 3.08Å; I65-I79 HydrophobicContact CG1-CD1 4.06Å; I65-I79 HydrophobicContact CG1-CG1 4.14Å; G77-I79 VanDerWaalsContact C-N 3.26Å; G77-I79 PolarHBondContact O-N 3.13Å; I79-E81 VanDerWaalsContact C-N 3.32Å; I79-E81 PolarHBondContact O-N 3.35Å; I79-Y83 WeakPolarHBondContact O-CD2 3.43Å; I79-Y83 VanDerWaalsContact O-CE2 3.24Å; I79-Y83 WeakPolarHBondContact O-CE2 3.14Å
80A96.2Very high97.3Very high13 Ų1372 Ų7211%0.10737%0.369CS..  trans-72.7-17.7-179.500000115Y66 K76 G82 Y83Y66-A80 HydrophobicContact CD2-CB 4.3Å; Y66-A80 HydrophobicContact CE1-CB 4.48Å; Y66-A80 HydrophobicContact CE2-CB 3.6Å; K76-A80 HydrophobicContact CB-CB 3.74Å; K76-A80 HydrophobicContact CD-CB 3.94Å; K76-A80 HydrophobicContact CG-CB 3.69Å; A80-G82 PolarHBondContact O-N 2.95Å; A80-Y83 PolarHBondContact O-N 2Å
81E94.7Very high97.3Very high177 Ų17771.3 Ų71.383%0.82736%0.364SS*.THydrogen-bonded Turntrans-64.5133.2179.7-172.2179.3-174.500111.5I79 Y83I79-E81 VanDerWaalsContact C-N 3.32Å; I79-E81 PolarHBondContact O-N 3.35Å; E81-Y83 VanDerWaalsContact C-N 3.33Å; E81-Y83 WeakPolarHBondContact O-CD2 3.32Å; E81-Y83 VanDerWaalsContact O-CE2 3.27Å; E81-Y83 WeakPolarHBondContact O-CE2 3.32Å
82G94.3Very high97.3Very high15 Ų1569.7 Ų69.716%0.15536%0.355CS..THydrogen-bonded Turntrans83.19-176.100000114.1A80 T98A80-G82 PolarHBondContact O-N 2.95Å; G82-T98 WeakPolarHBondContact CA-OG1 3.46Å; G82-T98 PolarHBondContact O-N 3.22Å; G82-T98 PolarHBondContact O-OG1 2.78Å; G82-T98 VanDerWaalsContact O-OG1 3.08Å
83Y96.1Very high97.4Very high13 Ų1363.4 Ų63.45%0.05132%0.322CS..EExtended strand (participates in β ladder)trans-132157.5179.3-55-81.4000112.5R55 I65 I79 A80 E81 L95 T96 V97 Q101 Y108R55-Y83 PolarHBondContact NE-OH 2.68Å; R55-Y83 PolarHBondContact NH1-OH 3.2Å; R55-Y83 PolarHBondContact NH2-OH 3.46Å; R55-Y83 VanDerWaalsContact NH2-OH 3.09Å; I65-Y83 HydrophobicContact CD1-CD1 4.33Å; I65-Y83 HydrophobicContact CD1-CE1 4.09Å; I65-Y83 HydrophobicContact CG2-CD1 3.98Å; I65-Y83 HydrophobicContact CG2-CD2 3.35Å; I65-Y83 HydrophobicContact CG2-CE1 4.49Å; I65-Y83 HydrophobicContact CG2-CE2 3.92Å; I65-Y83 HydrophobicContact CG2-CG 3.35Å; I79-Y83 WeakPolarHBondContact O-CD2 3.43Å; I79-Y83 VanDerWaalsContact O-CE2 3.24Å; I79-Y83 WeakPolarHBondContact O-CE2 3.14Å; A80-Y83 PolarHBondContact O-N 2Å; E81-Y83 VanDerWaalsContact C-N 3.33Å; E81-Y83 WeakPolarHBondContact O-CD2 3.32Å; E81-Y83 VanDerWaalsContact O-CE2 3.27Å; E81-Y83 WeakPolarHBondContact O-CE2 3.32Å; Y83-L95 HydrophobicContact CD1-CD1 3.97Å; Y83-L95 HydrophobicContact CD1-CD2 4.33Å; Y83-L95 HydrophobicContact CD1-CG 4.35Å; Y83-L95 HydrophobicContact CG-CD1 4.27Å; Y83-T96 CarbonylContact C-O 3.54Å; Y83-T96 VanDerWaalsContact CA-O 3.27Å; Y83-T96 WeakPolarHBondContact CA-O 3.39Å; Y83-V97 HydrophobicContact CD1-CB 4.37Å; Y83-V97 HydrophobicContact CD1-CG1 4.34Å; Y83-V97 HydrophobicContact CD1-CG2 4.08Å; Y83-V97 HydrophobicContact CE1-CB 4.3Å; Y83-V97 HydrophobicContact CE1-CG1 3.92Å; Y83-V97 HydrophobicContact CE1-CG2 3.92Å; Y83-Q101 PolarHBondContact OH-NE2 2.89Å; Y83-Y108 AromaticContact CE1-CE1 3.64Å; Y83-Y108 HydrophobicContact CE1-CE1 3.64Å
84S97.2Very high97.4Very high52 Ų5261.8 Ų61.836%0.36431%0.314SS..EExtended strand (participates in β ladder)trans-142.9155.3163.859.20000110.2T96S84-T96 PolarHBondContact N-O 3.45Å; S84-T96 PolarHBondContact O-N 3.49Å; S84-T96 WeakPolarHBondContact OG-CB 3.28Å
85V98.5Very high97.4Very high16 Ų1657.9 Ų57.910%0.09730%0.297CS..EExtended strand (participates in β ladder)trans-133.5163.9178-66.70000110Y66 F74 F93 P94 L95Y66-V85 HydrophobicContact CD1-CG2 3.57Å; Y66-V85 HydrophobicContact CD2-CG1 3.92Å; Y66-V85 HydrophobicContact CD2-CG2 4.19Å; Y66-V85 HydrophobicContact CE1-CG2 4.13Å; Y66-V85 HydrophobicContact CG-CB 4.41Å; Y66-V85 HydrophobicContact CG-CG1 3.86Å; Y66-V85 HydrophobicContact CG-CG2 3.62Å; F74-V85 HydrophobicContact CB-CG2 3.99Å; F74-V85 HydrophobicContact CD1-CG2 4.22Å; F74-V85 HydrophobicContact CD2-CG2 3.68Å; F74-V85 HydrophobicContact CE2-CG2 4.21Å; F74-V85 HydrophobicContact CG-CG2 3.69Å; V85-F93 HydrophobicContact CB-CD2 4.41Å; V85-F93 HydrophobicContact CB-CE2 3.71Å; V85-F93 HydrophobicContact CB-CZ 4.06Å; V85-F93 HydrophobicContact CG1-CE2 4.2Å; V85-F93 HydrophobicContact CG1-CZ 4.09Å; V85-F93 HydrophobicContact CG2-CE2 3.78Å; V85-F93 HydrophobicContact CG2-CZ 3.99Å; V85-P94 WeakPolarHBondContact CA-O 3.4Å; V85-L95 HydrophobicContact CG1-CB 4.44Å; V85-L95 HydrophobicContact CG1-CD1 3.65Å
86S98.1Very high97.3Very high39 Ų3955 Ų5527%0.27329%0.286SS..  trans-134.4149.5162.866.30000109.8F93 P94S86-F93 VanDerWaalsContact O-CD2 3.27Å; S86-F93 WeakPolarHBondContact O-CD2 3.31Å; S86-P94 PolarHBondContact N-O 2.82Å; S86-P94 WeakPolarHBondContact O-CD 3.11Å; S86-P94 VanDerWaalsContact OG-CG 3.32Å; S86-P94 WeakPolarHBondContact OG-CG 3.22Å
87R97.9Very high97.1Very high4 Ų448.1 Ų48.12%0.01526%0.257CS..  trans-129.364.6174.6-168.482.7-174.4-90.53.7110.3D49 S68 V71 N72 K89 K90 S92 F93D49-R87 VanDerWaalsContact O-CZ 3.3Å; D49-R87 PolarHBondContact O-NH1 3.01Å; D49-R87 PolarHBondContact O-NH2 3.08Å; S68-R87 PolarHBondContact O-NH1 2.91Å; S68-R87 VanDerWaalsContact O-NH1 3.12Å; S68-R87 WeakPolarHBondContact OG-CD 3.28Å; S68-R87 WeakPolarHBondContact OG-CG 3.5Å; S68-R87 PolarHBondContact OG-NH1 2.82Å; V71-R87 WeakPolarHBondContact CG1-O 3.31Å; N72-R87 PolarHBondContact N-O 2.87Å; R87-K89 VanDerWaalsContact C-N 3.34Å; R87-K89 PolarHBondContact NE-O 3.31Å; R87-K90 PolarHBondContact NH2-O 3.31Å; R87-S92 WeakPolarHBondContact CD-O 3.32Å; R87-F93 HydrophobicContact CB-CD2 4.07Å; R87-F93 HydrophobicContact CB-CE2 4.28Å; R87-F93 HydrophobicContact CG-CD2 4.41Å
88E98.2Very high96.8Very high145 Ų14548.8 Ų48.868%0.67826%0.257SS*.SBendtrans-77.3-22.2-178.5-64.3175.4-167.100113V71V71-E88 WeakPolarHBondContact CG1-O 3.48Å
89K98.2Very high96.3Very high133 Ų13345.6 Ų45.658%0.57824%0.244SC*.SBendtrans-134.8155.2-179-62.1-178.5-176.1175.90110.4R87 E91 S92R87-K89 VanDerWaalsContact C-N 3.34Å; R87-K89 PolarHBondContact NE-O 3.31Å; K89-E91 VanDerWaalsContact C-N 3.26Å; K89-E91 PolarHBondContact O-N 2.88Å; K89-S92 PolarHBondContact O-N 3.45Å; K89-S92 VanDerWaalsContact O-O 3.06Å
90K97.6Very high95.5Very high42 Ų4247.5 Ų47.518%0.18327%0.266CS..SBendtrans-67-33.6179.7-175.9169.6174.2171.60111.3Q44 N47 H48 D49 V71 R87Q44-K90 PolarHBondContact NE2-O 3.31Å; N47-K90 VanDerWaalsContact C-CE 3.46Å; N47-K90 WeakPolarHBondContact O-CE 3.47Å; N47-K90 PolarHBondContact O-NZ 3.42Å; N47-K90 VanDerWaalsContact OD1-CE 3.25Å; N47-K90 WeakPolarHBondContact OD1-CE 3.18Å; N47-K90 PolarHBondContact OD1-NZ 3.02Å; H48-K90 VanDerWaalsContact C-CE 3.45Å; H48-K90 WeakPolarHBondContact O-CE 3.48Å; D49-K90 WeakPolarHBondContact OD1-CE 3.37Å; D49-K90 IonicContact OD1-NZ 3.68Å; D49-K90 PolarHBondContact OD1-NZ 3.49Å; D49-K90 IonicContact OD2-NZ 2.62Å; V71-K90 HydrophobicContact CG2-CB 3.81Å; R87-K90 PolarHBondContact NH2-O 3.31Å
91E97.8Very high94.7Very high88 Ų8848.9 Ų48.941%0.41127%0.27SS..SBendtrans-77.6-26.3-177.8-57.574-159.800112.3E43 Q44 K89E43-E91 CarbonylContact C-O 3.47Å; E43-E91 WeakPolarHBondContact CA-O 3.39Å; Q44-E91 PolarHBondContact N-O 2.81Å; Q44-E91 WeakPolarHBondContact O-CB 3.31Å; K89-E91 VanDerWaalsContact C-N 3.26Å; K89-E91 PolarHBondContact O-N 2.88Å
92S98.4Very high93.7Very high21 Ų2150.1 Ų50.115%0.14727%0.273CS..BIsolated β-bridgetrans-117131.4-166.3-165.40000112.5C42 E43 R87 K89C42-S92 WeakPolarHBondContact O-CA 3.32Å; E43-S92 WeakPolarHBondContact OE1-CB 3.37Å; E43-S92 PolarHBondContact OE1-OG 2.77Å; E43-S92 WeakPolarHBondContact OE2-CA 3.43Å; E43-S92 VanDerWaalsContact OE2-CB 3.31Å; E43-S92 WeakPolarHBondContact OE2-CB 3.34Å; R87-S92 WeakPolarHBondContact CD-O 3.32Å; K89-S92 PolarHBondContact O-N 3.45Å; K89-S92 VanDerWaalsContact O-O 3.06Å
93F98.6Very high92.9Very high0 Ų052.9 Ų52.90%028%0.284CS..  trans-140.378.6172.3-167.8-139.5000110C42 M51 W53 F74 V85 S86 R87C42-F93 PolarHBondContact O-N 3.34Å; M51-F93 HydrophobicContact CB-CB 3.83Å; M51-F93 HydrophobicContact CB-CD1 3.6Å; M51-F93 HydrophobicContact CB-CE1 4.37Å; M51-F93 HydrophobicContact CB-CG 3.92Å; M51-F93 HydrophobicContact CE-CB 3.78Å; M51-F93 HydrophobicContact CG-CB 4.38Å; M51-F93 WeakPolarHBondContact O-CE1 3.27Å; M51-F93 HydrophobicContact SD-CB 3.66Å; W53-F93 AromaticContact CD1-CD1 3.45Å; W53-F93 VanDerWaalsContact CD1-CD1 3.45Å; W53-F93 AromaticContact CD1-CE1 3.61Å; W53-F93 AromaticContact NE1-CD1 3.81Å; W53-F93 PolarHBondContact NE1-O 2.95Å; F74-F93 HydrophobicContact CB-CE2 4.3Å; V85-F93 HydrophobicContact CB-CD2 4.41Å; V85-F93 HydrophobicContact CB-CE2 3.71Å; V85-F93 HydrophobicContact CB-CZ 4.06Å; V85-F93 HydrophobicContact CG1-CE2 4.2Å; V85-F93 HydrophobicContact CG1-CZ 4.09Å; V85-F93 HydrophobicContact CG2-CE2 3.78Å; V85-F93 HydrophobicContact CG2-CZ 3.99Å; S86-F93 VanDerWaalsContact O-CD2 3.27Å; S86-F93 WeakPolarHBondContact O-CD2 3.31Å; R87-F93 HydrophobicContact CB-CD2 4.07Å; R87-F93 HydrophobicContact CB-CE2 4.28Å; R87-F93 HydrophobicContact CG-CD2 4.41Å
94P98.6Very high91.8Very high27 Ų2755.8 Ų55.818%0.17530%0.304CS..  trans-71.5145.3178.228.6-37000112.7T39 L40 V85 S86T39-P94 HydrophobicContact CG2-CB 4.01Å; L40-P94 CarbonylContact O-C 3.4Å; L40-P94 VanDerWaalsContact O-CA 3.3Å; L40-P94 WeakPolarHBondContact O-CA 3.37Å; V85-P94 WeakPolarHBondContact CA-O 3.4Å; S86-P94 PolarHBondContact N-O 2.82Å; S86-P94 WeakPolarHBondContact O-CD 3.11Å; S86-P94 VanDerWaalsContact OG-CG 3.32Å; S86-P94 WeakPolarHBondContact OG-CG 3.22Å
95L98.1Very high91.3Very high0 Ų058.5 Ų58.50%032%0.319CS..EExtended strand (participates in β ladder)trans-113.8124.7174175.171.7000110.2T39 L40 W53 I65 Y83 V85 Y108T39-L95 CarbonylContact C-O 3.39Å; T39-L95 WeakPolarHBondContact CA-O 3.28Å; L40-L95 HydrophobicContact CD1-CD2 4.4Å; L40-L95 PolarHBondContact N-O 3.44Å; L40-L95 PolarHBondContact O-N 3.49Å; W53-L95 HydrophobicContact CB-CD1 4.49Å; W53-L95 HydrophobicContact CB-CD2 4.21Å; W53-L95 HydrophobicContact CD2-CB 3.65Å; W53-L95 HydrophobicContact CD2-CD2 3.77Å; W53-L95 HydrophobicContact CD2-CG 4.27Å; W53-L95 VanDerWaalsContact CE2-CB 3.41Å; W53-L95 HydrophobicContact CE3-CB 4.31Å; W53-L95 HydrophobicContact CE3-CD2 3.8Å; W53-L95 HydrophobicContact CG-CB 3.82Å; W53-L95 HydrophobicContact CG-CD1 4.37Å; W53-L95 HydrophobicContact CG-CD2 3.97Å; W53-L95 HydrophobicContact CG-CG 4.28Å; W53-L95 HydrophobicContact CH2-CB 4.5Å; W53-L95 HydrophobicContact CZ2-CB 3.86Å; W53-L95 HydrophobicContact CZ3-CD2 4.41Å; I65-L95 HydrophobicContact CD1-CD2 3.75Å; I65-L95 HydrophobicContact CG2-CD1 4.14Å; Y83-L95 HydrophobicContact CD1-CD1 3.97Å; Y83-L95 HydrophobicContact CD1-CD2 4.33Å; Y83-L95 HydrophobicContact CD1-CG 4.35Å; Y83-L95 HydrophobicContact CG-CD1 4.27Å; V85-L95 HydrophobicContact CG1-CB 4.44Å; V85-L95 HydrophobicContact CG1-CD1 3.65Å; L95-Y108 HydrophobicContact CD2-CD1 3.79Å; L95-Y108 HydrophobicContact CD2-CE1 4.17Å
96T96.8Very high90.9Very high28 Ų2858.9 Ų58.917%0.17232%0.323CS..EExtended strand (participates in β ladder)trans-99.9119.7169.4-60.20000110.4N37 V38 T39 Y83 S84N37-T96 HydrophobicContact CB-CG2 4.37Å; V38-T96 CarbonylContact O-C 3.54Å; V38-T96 WeakPolarHBondContact O-CA 3.26Å; T39-T96 PolarHBondContact OG1-OG1 3.44Å; Y83-T96 CarbonylContact C-O 3.54Å; Y83-T96 VanDerWaalsContact CA-O 3.27Å; Y83-T96 WeakPolarHBondContact CA-O 3.39Å; S84-T96 PolarHBondContact N-O 3.45Å; S84-T96 PolarHBondContact O-N 3.49Å; S84-T96 WeakPolarHBondContact OG-CB 3.28Å
97V94.9Very high90.8Very high11 Ų1163.4 Ų63.47%0.06734%0.339CS..EExtended strand (participates in β ladder)trans-86.6120.8167.8-170.90000107.7N37 V38 Y83 Q101 Y108N37-V97 WeakPolarHBondContact CA-O 3.04Å; V38-V97 HydrophobicContact CB-CB 4.42Å; V38-V97 PolarHBondContact N-O 2.62Å; V38-V97 PolarHBondContact O-N 3.46Å; Y83-V97 HydrophobicContact CD1-CB 4.37Å; Y83-V97 HydrophobicContact CD1-CG1 4.34Å; Y83-V97 HydrophobicContact CD1-CG2 4.08Å; Y83-V97 HydrophobicContact CE1-CB 4.3Å; Y83-V97 HydrophobicContact CE1-CG1 3.92Å; Y83-V97 HydrophobicContact CE1-CG2 3.92Å; V97-Q101 HydrophobicContact CG1-CB 4.14Å; V97-Q101 HydrophobicContact CG1-CG 4.29Å; V97-Y108 HydrophobicContact CG2-CE1 4.02Å; V97-Y108 HydrophobicContact CG2-CE2 4.41Å
98T92.2Very high90.7Very high35 Ų3565 Ų6522%0.21535%0.345CS..PPolyproline II helixtrans-84.7154.9-177740000111.5N37 G82 A100 Q101N37-T98 WeakPolarHBondContact OD1-CA 3.46Å; G82-T98 WeakPolarHBondContact CA-OG1 3.46Å; G82-T98 PolarHBondContact O-N 3.22Å; G82-T98 PolarHBondContact O-OG1 2.78Å; G82-T98 VanDerWaalsContact O-OG1 3.08Å; T98-A100 PolarHBondContact O-N 3.29Å; T98-A100 VanDerWaalsContact O-N 3.13Å; T98-Q101 VanDerWaalsContact O-CB 3.32Å; T98-Q101 WeakPolarHBondContact O-CB 3.25Å; T98-Q101 PolarHBondContact O-N 2.95Å
99S84.8Confident90.6Very high60 Ų6061.3 Ų61.342%0.4233%0.33SS..THydrogen-bonded Turntrans-60-19.2176.557.80000114.2G35 N37 Q101G35-S99 WeakPolarHBondContact O-CB 3.42Å; N37-S99 WeakPolarHBondContact OD1-CB 3.48Å; N37-S99 PolarHBondContact OD1-N 2.97Å; N37-S99 PolarHBondContact OD1-OG 3.23Å; S99-Q101 PolarHBondContact O-N 2.91Å
100A79.3Confident90.6Very high78 Ų7855.7 Ų55.765%0.64531%0.307SS*.THydrogen-bonded Turntrans-72.6-9.9176.100000112.9T98 K102T98-A100 PolarHBondContact O-N 3.29Å; T98-A100 VanDerWaalsContact O-N 3.13Å; A100-K102 PolarHBondContact O-N 2.84Å
101Q79.2Confident90.6Very high43 Ų4355.2 Ų55.220%0.20131%0.31CS..  trans-73.7115.5-174.6-17858.7-43.800112.1Y83 V97 T98 S99 N103Y83-Q101 PolarHBondContact OH-NE2 2.89Å; V97-Q101 HydrophobicContact CG1-CB 4.14Å; V97-Q101 HydrophobicContact CG1-CG 4.29Å; T98-Q101 VanDerWaalsContact O-CB 3.32Å; T98-Q101 WeakPolarHBondContact O-CB 3.25Å; T98-Q101 PolarHBondContact O-N 2.95Å; S99-Q101 PolarHBondContact O-N 2.91Å; Q101-N103 VanDerWaalsContact C-N 3.32Å; Q101-N103 PolarHBondContact O-N 2.86Å
102K73.3Confident90.6Very high203 Ų20351.9 Ų51.988%0.88330%0.297SS*.SBendtrans-66.4-28.7-172.9-68.5-179.5179.81750114.5A100A100-K102 PolarHBondContact O-N 2.84Å
103N77Confident90.5Very high73 Ų7352.8 Ų52.839%0.3930%0.304SS..  trans-127.789175.4-177.211.5000108.8R55 Q101 T105R55-N103 PolarHBondContact NH1-O 3Å; R55-N103 PolarHBondContact NH2-O 2.86Å; Q101-N103 VanDerWaalsContact C-N 3.32Å; Q101-N103 PolarHBondContact O-N 2.86Å; N103-T105 VanDerWaalsContact C-N 3.27Å; N103-T105 PolarHBondContact OD1-N 3.25Å; N103-T105 PolarHBondContact OD1-O 3.43Å
104P72.4Confident90.3Very high74 Ų7460.7 Ų60.748%0.48134%0.344SS..  trans-76.6-16.2-179.230.2-34.1000112.6A106P104-A106 PolarHBondContact O-N 3.32Å
105T86.4Confident89.9Confident108 Ų10862.4 Ų62.466%0.66335%0.353SS*.  trans-8199.2-178.5-54.60000110.4N103N103-T105 VanDerWaalsContact C-N 3.27Å; N103-T105 PolarHBondContact OD1-N 3.25Å; N103-T105 PolarHBondContact OD1-O 3.43Å
106A91.6Very high89.4Confident24 Ų2465.7 Ų65.720%0.19837%0.371CS..  trans-153.4165.4175.600000110.6R55 P104 Y108R55-A106 HydrophobicContact CG-CB 4.04Å; R55-A106 VanDerWaalsContact NE-CB 3.32Å; P104-A106 PolarHBondContact O-N 3.32Å; A106-Y108 HydrophobicContact CB-CE2 4.14Å; A106-Y108 WeakPolarHBondContact O-CD2 3.4Å
107F94.9Very high89Confident135 Ų13567.8 Ų67.859%0.59238%0.382SS*.EExtended strand (participates in β ladder)trans-85.6137.3165.1-67.6-80.9000109.6R55 Q56R55-F107 CarbonylContact C-O 3.58Å; R55-F107 WeakPolarHBondContact CA-O 3.17Å; Q56-F107 HydrophobicContact CB-CB 4.2Å; Q56-F107 PolarHBondContact N-O 2.89Å; Q56-F107 PolarHBondContact O-N 2.78Å
108Y96.1Very high88.7Confident36 Ų3671.1 Ų71.114%0.14140%0.401CS..EExtended strand (participates in β ladder)trans-119.5126.1178.3-66.1-86.2000109.4Q25 L40 Y54 R55 I65 Y83 L95 V97 A106Q25-Y108 PolarHBondContact NE2-O 2.79Å; L40-Y108 HydrophobicContact CD1-CD1 4.17Å; L40-Y108 HydrophobicContact CD1-CD2 3.8Å; L40-Y108 HydrophobicContact CD1-CE2 4.49Å; L40-Y108 HydrophobicContact CD1-CG 3.58Å; Y54-Y108 WeakPolarHBondContact O-CA 3.18Å; R55-Y108 HydrophobicContact CB-CD1 4.36Å; R55-Y108 HydrophobicContact CB-CE1 4.28Å; R55-Y108 PolarHBondContact NH2-OH 2.9Å; I65-Y108 HydrophobicContact CD1-CD1 3.87Å; I65-Y108 HydrophobicContact CD1-CE1 3.93Å; Y83-Y108 AromaticContact CE1-CE1 3.64Å; Y83-Y108 HydrophobicContact CE1-CE1 3.64Å; L95-Y108 HydrophobicContact CD2-CD1 3.79Å; L95-Y108 HydrophobicContact CD2-CE1 4.17Å; V97-Y108 HydrophobicContact CG2-CE1 4.02Å; V97-Y108 HydrophobicContact CG2-CE2 4.41Å; A106-Y108 HydrophobicContact CB-CE2 4.14Å; A106-Y108 WeakPolarHBondContact O-CD2 3.4Å
109L97Very high88.4Confident69 Ų6973.4 Ų73.436%0.36141%0.412SS..EExtended strand (participates in β ladder)trans-123.5129-174.5-69.1162.7000109.2Y54 L62Y54-L109 PolarHBondContact N-O 2.88Å; Y54-L109 PolarHBondContact O-N 3.12Å; L62-L109 HydrophobicContact CD2-CD1 3.47Å; L62-L109 VanDerWaalsContact CD2-CD1 3.47Å
110C97.9Very high88.7Confident14 Ų1474.3 Ų74.310%0.09541%0.412CS..EExtended strand (participates in β ladder)trans-100.5142.9171.5-173.40000110I23 Q25 C42 Y52 W53I23-C110 HydrophobicContact CG2-CB 4.31Å; Q25-C110 HydrophobicContact CG-CB 3.74Å; C42-C110 HydrophobicContact CB-CB 3.54Å; C42-C110 WeakPolarHBondContact CB-SG 3.04Å; C42-C110 WeakPolarHBondContact SG-CB 3.33Å; C42-C110 CovalentContact SG-SG 2Å; C42-C110 PolarHBondContact SG-SG 3.27Å; Y52-C110 VanDerWaalsContact O-CA 3.31Å; Y52-C110 WeakPolarHBondContact O-CA 3.31Å; W53-C110 HydrophobicContact CD2-CB 4.28Å; W53-C110 HydrophobicContact CE3-CB 4.16Å; W53-C110 HydrophobicContact CH2-CB 4.03Å; W53-C110 HydrophobicContact CZ2-CB 4.14Å; W53-C110 HydrophobicContact CZ3-CB 4.02Å
111A97.8Very high89.4Confident32 Ų3274 Ų7426%0.26440%0.395SS..EExtended strand (participates in β ladder)trans-136.9163.417400000110.5M51 Y52 Y54M51-A111 CarbonylContact C-O 3.56Å; M51-A111 VanDerWaalsContact CA-O 3.32Å; M51-A111 WeakPolarHBondContact CA-O 3.12Å; Y52-A111 HydrophobicContact CD2-CB 4.43Å; Y52-A111 PolarHBondContact N-O 2.94Å; Y52-A111 PolarHBondContact O-N 2.62Å; Y54-A111 HydrophobicContact CE2-CB 4.11Å
112S97.5Very high90.1Very high19 Ų1976.4 Ų76.413%0.13341%0.41CS..EExtended strand (participates in β ladder)trans-140.315617266.60000111I23 H48 A50I23-S112 WeakPolarHBondContact CD1-OG 3.15Å; H48-S112 PolarHBondContact ND1-O 3.04Å; H48-S112 PolarHBondContact ND1-OG 3.32Å; A50-S112 CarbonylContact O-C 3.53Å; A50-S112 WeakPolarHBondContact O-CA 3.42Å; A50-S112 WeakPolarHBondContact O-CB 3.33Å
113S96.6Very high91.5Very high40 Ų4065.8 Ų65.828%0.2837%0.371SS..EExtended strand (participates in β ladder)trans-148.1155.6172.568.10000111.3H48 D49 A50 Y52H48-S113 VanDerWaalsContact CB-O 3.26Å; H48-S113 WeakPolarHBondContact CB-O 3.19Å; H48-S113 VanDerWaalsContact CG-C 3.45Å; H48-S113 PolarHBondContact ND1-N 2.75Å; D49-S113 PolarHBondContact N-O 2.9Å; A50-S113 PolarHBondContact N-O 2.77Å; A50-S113 PolarHBondContact O-N 2.66Å; Y52-S113 PolarHBondContact OH-OG 3.32Å
114I93.3Very high92.9Very high166 Ų16665.2 Ų65.285%0.85137%0.369SS*.  trans-53.40168.1-55172.8000109.2

Retrieved 114 of 114 residues in 89.1 ms (Link to these results)