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T cell receptor alpha variable 18

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 A0A075B6X5, Species HUMAN (Homo sapiens, Human), Gene TRAV18, Length 111 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
1M43.7Very low65.4Low237 Ų237132.4 Ų132.4100%1.16782%0.822SS**  091.60-63.1170.674.800107.1
2L45.7Very low66.5Low180 Ų180133.7 Ų133.794%0.94282%0.818SS**  trans-90.4109.7175.6-101.677.3000107.7A4L2-A4 PolarHBondContact O-N 3.24Å
3S55.1Low67.4Low107 Ų107133 Ų13375%0.74881%0.805SS**  trans-68.9116.6172.9500000109.2S5S3-S5 PolarHBondContact O-N 3.18Å; S3-S5 VanDerWaalsContact O-N 3.13Å
4A64.3Low68.2Low101 Ų101134.1 Ų134.184%0.83580%0.802SS**  trans-67.7105.7168.700000108.7L2 C6L2-A4 PolarHBondContact O-N 3.24Å; A4-C6 PolarHBondContact O-N 2.84Å; A4-C6 VanDerWaalsContact O-N 3.1Å
5S62.6Low68.3Low109 Ų109137.3 Ų137.376%0.76280%0.802SS**  trans-70.4101.9173.4-51.60000108.7S3 S7S3-S5 PolarHBondContact O-N 3.18Å; S3-S5 VanDerWaalsContact O-N 3.13Å; S5-S7 PolarHBondContact O-N 3.2Å
6C65Low68.6Low127 Ų127142.5 Ų142.586%0.85880%0.804SS**  trans-72.291.3171.8-169.50000108.5A4 G8A4-C6 PolarHBondContact O-N 2.84Å; A4-C6 VanDerWaalsContact O-N 3.1Å; C6-G8 PolarHBondContact O-N 2.86Å
7S71.9Confident68.7Low114 Ų114148 Ų14880%0.79781%0.809SS**  trans-70.194.8171-85.90000109.4S5 L9S5-S7 PolarHBondContact O-N 3.2Å; S7-L9 PolarHBondContact O-N 2.89Å
8G75.2Confident68.8Low64 Ų64146.8 Ų146.866%0.6681%0.807SS**  trans-69.4115170.300000110.6C6 V10C6-G8 PolarHBondContact O-N 2.86Å; G8-V10 PolarHBondContact O-N 2.76Å
9L75.2Confident69.1Low162 Ų162145.2 Ų145.285%0.84881%0.807SS**  trans-72110.1168.6-91.8151.8000109.2S7S7-L9 PolarHBondContact O-N 2.89Å
10V80.4Confident69.9Low122 Ų122141 Ų14174%0.73980%0.798SS**  trans-87.5105.9171.5-178.10000108.3G8 L12G8-V10 PolarHBondContact O-N 2.76Å; V10-L12 HydrophobicContact CG1-CD2 4.34Å; V10-L12 HydrophobicContact CG1-CG 4.22Å; V10-L12 PolarHBondContact O-N 3.17Å
11I80.8Confident71Confident133 Ų133137.5 Ų137.568%0.68278%0.778SS**  trans-91.6101.5175.1-59.1174.8000108.1L13I11-L13 HydrophobicContact CG2-CD2 3.98Å; I11-L13 HydrophobicContact CG2-CG 4.38Å; I11-L13 PolarHBondContact O-N 2.93Å
12L78.1Confident73.5Confident148 Ų148128.3 Ų128.378%0.77574%0.737SS**  trans-80.6100.5171.5-68.1168.2000108.8V10 I14V10-L12 HydrophobicContact CG1-CD2 4.34Å; V10-L12 HydrophobicContact CG1-CG 4.22Å; V10-L12 PolarHBondContact O-N 3.17Å; L12-I14 PolarHBondContact O-N 2.82Å
13L78.8Confident76Confident125 Ų125122 Ų12265%0.65471%0.706SS**  trans-7196.4171.6-64176000109I11 F15I11-L13 HydrophobicContact CG2-CD2 3.98Å; I11-L13 HydrophobicContact CG2-CG 4.38Å; I11-L13 PolarHBondContact O-N 2.93Å; L13-F15 VanDerWaalsContact C-N 3.3Å; L13-F15 HydrophobicContact CB-CD2 4.19Å; L13-F15 HydrophobicContact CB-CE2 3.79Å; L13-F15 HydrophobicContact CB-CZ 4.28Å; L13-F15 HydrophobicContact CD1-CE2 4.24Å; L13-F15 HydrophobicContact CD1-CZ 4.11Å; L13-F15 WeakPolarHBondContact O-CD2 3.3Å; L13-F15 PolarHBondContact O-N 3.16Å
14I77.6Confident78Confident148 Ų148120.9 Ų120.976%0.75969%0.694SS**  trans-70.388.6167.846.7170.1000108.9L12 R16L12-I14 PolarHBondContact O-N 2.82Å; I14-R16 VanDerWaalsContact C-N 3.28Å; I14-R16 PolarHBondContact O-N 2.82Å
15F70.9Confident79.6Confident183 Ų183118.9 Ų118.980%0.80367%0.668SS**  trans-6591.9169-71.6-80.6000108.7L13 R17L13-F15 VanDerWaalsContact C-N 3.3Å; L13-F15 HydrophobicContact CB-CD2 4.19Å; L13-F15 HydrophobicContact CB-CE2 3.79Å; L13-F15 HydrophobicContact CB-CZ 4.28Å; L13-F15 HydrophobicContact CD1-CE2 4.24Å; L13-F15 HydrophobicContact CD1-CZ 4.11Å; L13-F15 WeakPolarHBondContact O-CD2 3.3Å; L13-F15 PolarHBondContact O-N 3.16Å; F15-R17 PolarHBondContact O-N 2.91Å; F15-R17 VanDerWaalsContact O-N 3.1Å
16R71.8Confident81.3Confident220 Ų220115.7 Ų115.783%0.8364%0.644SS**  trans-62.3112.5164.5-82.1-174.6174.2-176.7-1.2106.8I14 T18I14-R16 VanDerWaalsContact C-N 3.28Å; I14-R16 PolarHBondContact O-N 2.82Å; R16-T18 PolarHBondContact O-N 2.8Å; R16-T18 VanDerWaalsContact O-N 3.07Å
17R71.1Confident82.7Confident236 Ų236117.9 Ų117.989%0.89164%0.641SS**  trans-62.6111171.5-167.5175.8-170.1165.92.7107.5F15F15-R17 PolarHBondContact O-N 2.91Å; F15-R17 VanDerWaalsContact O-N 3.1Å
18T71Confident83.8Confident126 Ų126115.3 Ų115.377%0.77363%0.633SS**  trans-86.6122170.453.90000107.6R16 G20R16-T18 PolarHBondContact O-N 2.8Å; R16-T18 VanDerWaalsContact O-N 3.07Å; T18-G20 PolarHBondContact O-N 2.74Å
19S73.7Confident84.8Confident116 Ų116118.4 Ų118.481%0.81164%0.641SS**  trans-83.3109168.4-63.90000107.5
20G85.6Confident85.9Confident61 Ų61114 Ų11463%0.62962%0.621SS**  trans-104.6160.5169.600000109.9T18T18-G20 PolarHBondContact O-N 2.74Å
21D93.3Very high86.7Confident68 Ų68114.4 Ų114.436%0.36462%0.624SS.*  trans-71.8150.2170.4-66.7-3.6000109.8Q45 S46 L110D21-Q45 CarbonylContact C-O 3.59Å; D21-Q45 WeakPolarHBondContact CA-O 3.06Å; D21-Q45 WeakPolarHBondContact CB-O 3.45Å; D21-S46 VanDerWaalsContact CG-CB 3.49Å; D21-S46 WeakPolarHBondContact OD1-CA 3.33Å; D21-S46 PolarHBondContact OD1-OG 3.16Å; D21-S46 VanDerWaalsContact OD2-CB 3.31Å; D21-S46 WeakPolarHBondContact OD2-CB 3.46Å; D21-S46 PolarHBondContact OD2-OG 2.93Å; D21-L110 HydrophobicContact CB-CD1 3.41Å; D21-L110 VanDerWaalsContact CB-CD1 3.41Å; D21-L110 HydrophobicContact CB-CD2 3.93Å; D21-L110 HydrophobicContact CB-CG 4.28Å
22S95.3Very high87.5Confident44 Ų44111.5 Ų111.531%0.30861%0.609SS.*EExtended strand (participates in β ladder)trans-146.2154.5-17960.80000112.5Y44 Q45 L110S22-Y44 CarbonylContact O-C 3.58Å; S22-Y44 WeakPolarHBondContact O-CA 2.97Å; S22-Y44 WeakPolarHBondContact O-CB 3.39Å; S22-Q45 PolarHBondContact N-O 3.06Å; S22-Q45 PolarHBondContact O-N 2.84Å; S22-L110 VanDerWaalsContact C-CD2 3.45Å; S22-L110 WeakPolarHBondContact O-CD2 3.45Å
23V97.4Very high88.5Confident49 Ų49109 Ų10930%0.29760%0.602SS.*EExtended strand (participates in β ladder)trans-111.3148.9165.7-64.80000109.6T43 L110V23-T43 CarbonylContact C-O 3.56Å; V23-T43 VanDerWaalsContact CA-O 3.26Å; V23-T43 WeakPolarHBondContact CA-O 3.38Å; V23-L110 HydrophobicContact CG1-CB 4.16Å; V23-L110 HydrophobicContact CG1-CD2 3.71Å; V23-L110 HydrophobicContact CG1-CG 4.24Å
24T98Very high89.3Confident83 Ų83107.6 Ų107.651%0.50959%0.592SS.*EExtended strand (participates in β ladder)trans-123.2120.6166.1-58.80000107.3C42 T43T24-C42 CarbonylContact O-C 3.5Å; T24-C42 WeakPolarHBondContact O-CA 3.24Å; T24-T43 PolarHBondContact N-O 3.45Å; T24-T43 PolarHBondContact O-N 2.98Å; T24-T43 PolarHBondContact O-OG1 2.92Å
25Q98.2Very high90.3Very high59 Ų59107.6 Ų107.628%0.27658%0.583SS.*EExtended strand (participates in β ladder)trans-120.9168.8-177.763.3171.769.800111.9E27 N41 Y106 C108Q25-E27 PolarHBondContact O-N 2.71Å; Q25-N41 CarbonylContact C-O 3.58Å; Q25-N41 WeakPolarHBondContact CA-O 3.38Å; Q25-N41 WeakPolarHBondContact CB-O 3.43Å; Q25-Y106 PolarHBondContact NE2-O 3.03Å; Q25-Y106 VanDerWaalsContact NE2-O 3.09Å; Q25-C108 HydrophobicContact CB-CB 4.3Å
26T98Very high91.6Very high42 Ų42100 Ų10026%0.25855%0.554SS.*  trans-52.4122.7169.6-62.10000110V30 L40 N41T26-V30 HydrophobicContact CG2-CG2 3.82Å; T26-L40 HydrophobicContact CG2-CD2 4.37Å; T26-N41 PolarHBondContact N-O 3.18Å; T26-N41 PolarHBondContact OG1-N 2.92Å
27E94.6Very high92.9Very high173 Ų17392.9 Ų92.981%0.80854%0.542SS*.  trans-92.8150.7-179.9-63-174.4174.500111.8Q25Q25-E27 PolarHBondContact O-N 2.71Å
28G95.1Very high94.2Very high60 Ų6082.3 Ų82.362%0.61950%0.503SS*.SBendtrans76.3178.517600000114.5
29P96.4Very high95.5Very high128 Ų12879.6 Ų79.683%0.83149%0.486SS*.  trans-73134.7179.929.3-33.1000111.2
30V97.6Very high96.7Very high69 Ų6974.9 Ų74.942%0.41845%0.452SS..  trans-105121169.9177.40000108T26 L32 L38 L40T26-V30 HydrophobicContact CG2-CG2 3.82Å; V30-L32 HydrophobicContact CG1-CD1 4.09Å; V30-L32 HydrophobicContact CG1-CD2 4.45Å; V30-L32 HydrophobicContact CG1-CG 3.95Å; V30-L38 HydrophobicContact CG1-CD1 4.04Å; V30-L40 HydrophobicContact CB-CD2 4.39Å; V30-L40 HydrophobicContact CG2-CD2 3.84Å
31T97.8Very high97.3Very high131 Ų13175.8 Ų75.880%0.80444%0.442SS*.  trans-117.2121.8177.9-560000109.3
32L97.7Very high97.5Very high72 Ų7272.6 Ų72.638%0.37743%0.425SS..  trans-130.9148-177.4-63.2173.5000109.8V30 A36 L38 V98V30-L32 HydrophobicContact CG1-CD1 4.09Å; V30-L32 HydrophobicContact CG1-CD2 4.45Å; V30-L32 HydrophobicContact CG1-CG 3.95Å; L32-A36 HydrophobicContact CB-CB 4.16Å; L32-L38 HydrophobicContact CD1-CB 3.84Å; L32-L38 HydrophobicContact CD1-CD1 3.61Å; L32-L38 HydrophobicContact CD1-CG 4.36Å; L32-V98 HydrophobicContact CB-CG2 4.33Å
33P97.9Very high97.6Very high97 Ų9773.2 Ų73.263%0.6343%0.427SS*.  trans-68.6154.6169.928.3-30.3000110.6A36 V98P33-A36 HydrophobicContact CG-CB 4.02Å; P33-A36 WeakPolarHBondContact O-CB 3.39Å; P33-A36 PolarHBondContact O-N 2.79Å; P33-V98 WeakPolarHBondContact O-CG2 3.22Å
34E97.4Very high97.6Very high95 Ų9572.5 Ų72.544%0.44442%0.419SS..THydrogen-bonded Turntrans-54.2145.1172.9-158.5-168.5154.500110.1A36E34-A36 PolarHBondContact O-N 2.92Å
35R97.7Very high97.5Very high148 Ų14875.2 Ų75.256%0.55843%0.426SS*.THydrogen-bonded Turntrans69.9-0.9-177.1-45.4-61.5167.6174.2-10.2115.9S97 V98R35-S97 VanDerWaalsContact CD-OG 3.3Å; R35-S97 WeakPolarHBondContact CD-OG 3.22Å; R35-V98 PolarHBondContact N-O 3.16Å
36A98.5Very high97.2Very high24 Ų2474 Ų7420%0.19842%0.424CS..  trans-67.4154.7168.700000111.8L32 P33 E34 S97 V98L32-A36 HydrophobicContact CB-CB 4.16Å; P33-A36 HydrophobicContact CG-CB 4.02Å; P33-A36 WeakPolarHBondContact O-CB 3.39Å; P33-A36 PolarHBondContact O-N 2.79Å; E34-A36 PolarHBondContact O-N 2.92Å; A36-S97 CarbonylContact O-C 3.6Å; A36-S97 WeakPolarHBondContact O-CA 3.4Å; A36-V98 HydrophobicContact CB-CG2 4.38Å; A36-V98 WeakPolarHBondContact O-CG2 3.36Å; A36-V98 PolarHBondContact O-N 3.03Å
37A98.4Very high96.8Very high69 Ų6976.7 Ų76.757%0.5745%0.445SS*.  trans-77.3137.5167.400000110K95A37-K95 CarbonylContact C-O 3.58Å; A37-K95 WeakPolarHBondContact CA-O 3.41Å
38L98.2Very high96.3Very high14 Ų1477.3 Ų77.37%0.07344%0.441CS..EExtended strand (participates in β ladder)trans-108.4139.3173.3169.572000109.6V30 L32 L40 F80 E94 K95 V98V30-L38 HydrophobicContact CG1-CD1 4.04Å; L32-L38 HydrophobicContact CD1-CB 3.84Å; L32-L38 HydrophobicContact CD1-CD1 3.61Å; L32-L38 HydrophobicContact CD1-CG 4.36Å; L38-L40 HydrophobicContact CD1-CD2 3.81Å; L38-L40 HydrophobicContact CD1-CG 3.92Å; L38-L40 HydrophobicContact CD2-CG 4.36Å; L38-L40 HydrophobicContact CG-CG 4.25Å; L38-F80 HydrophobicContact CD2-CE1 4.02Å; L38-E94 CarbonylContact O-C 3.58Å; L38-E94 VanDerWaalsContact O-CA 3.29Å; L38-E94 WeakPolarHBondContact O-CA 3.21Å; L38-K95 HydrophobicContact CB-CB 4.17Å; L38-K95 HydrophobicContact CD2-CB 4.41Å; L38-K95 PolarHBondContact N-O 2.62Å; L38-K95 PolarHBondContact O-N 3.19Å; L38-V98 HydrophobicContact CB-CG1 3.47Å; L38-V98 VanDerWaalsContact CB-CG1 3.47Å; L38-V98 HydrophobicContact CD2-CG1 4.21Å; L38-V98 HydrophobicContact CG-CG1 4.43Å
39T98.3Very high95.9Very high70 Ų7080.4 Ų80.443%0.42945%0.453SS..EExtended strand (participates in β ladder)trans-133.5122.3162.6-55.40000108.2H92 L93 E94T39-H92 HydrophobicContact CG2-CB 4.39Å; T39-L93 CarbonylContact C-O 3.56Å; T39-L93 WeakPolarHBondContact CA-O 3.45Å; T39-E94 HydrophobicContact CG2-CG 4.32Å
40L98.6Very high95.5Very high17 Ų1775.1 Ų75.19%0.08942%0.418CS..EExtended strand (participates in β ladder)trans-106.6119.2166.7-60.1179.7000108.4T26 V30 L38 W54 H92 L93 Y106T26-L40 HydrophobicContact CG2-CD2 4.37Å; V30-L40 HydrophobicContact CB-CD2 4.39Å; V30-L40 HydrophobicContact CG2-CD2 3.84Å; L38-L40 HydrophobicContact CD1-CD2 3.81Å; L38-L40 HydrophobicContact CD1-CG 3.92Å; L38-L40 HydrophobicContact CD2-CG 4.36Å; L38-L40 HydrophobicContact CG-CG 4.25Å; L40-W54 HydrophobicContact CB-CH2 3.75Å; L40-W54 HydrophobicContact CB-CZ2 4.28Å; L40-W54 HydrophobicContact CB-CZ3 4.4Å; L40-W54 HydrophobicContact CD1-CH2 4.47Å; L40-W54 HydrophobicContact CD1-CZ3 4.32Å; L40-H92 CarbonylContact O-C 3.45Å; L40-H92 WeakPolarHBondContact O-CA 2.97Å; L40-L93 HydrophobicContact CB-CB 4.26Å; L40-L93 HydrophobicContact CD1-CD2 4.27Å; L40-L93 PolarHBondContact N-O 3.27Å; L40-L93 PolarHBondContact O-N 3.23Å; L40-Y106 HydrophobicContact CD1-CD2 4.05Å; L40-Y106 HydrophobicContact CD1-CG 3.84Å
41N98.4Very high95.4Very high80 Ų8077.2 Ų77.243%0.42842%0.422SS..  trans-73.4142179.4-64.5-19.7000109Q25 T26Q25-N41 CarbonylContact C-O 3.58Å; Q25-N41 WeakPolarHBondContact CA-O 3.38Å; Q25-N41 WeakPolarHBondContact CB-O 3.43Å; T26-N41 PolarHBondContact N-O 3.18Å; T26-N41 PolarHBondContact OG1-N 2.92Å
42C98.5Very high95.3Very high0 Ų071.1 Ų71.10%039%0.385CS..EExtended strand (participates in β ladder)trans-146.6123.4166.2177.30000108.9T24 W54 S90 F91 H92 C108T24-C42 CarbonylContact O-C 3.5Å; T24-C42 WeakPolarHBondContact O-CA 3.24Å; C42-W54 HydrophobicContact CB-CH2 4.09Å; C42-W54 HydrophobicContact CB-CZ2 3.44Å; C42-W54 VanDerWaalsContact CB-CZ2 3.44Å; C42-S90 VanDerWaalsContact O-CA 3.3Å; C42-S90 WeakPolarHBondContact O-CA 3.22Å; C42-S90 WeakPolarHBondContact O-CB 3.49Å; C42-F91 PolarHBondContact O-N 2.84Å; C42-H92 PolarHBondContact N-ND1 2.95Å; C42-H92 PolarHBondContact O-CE1 3.2Å; C42-H92 VanDerWaalsContact O-CE1 3.3Å; C42-H92 PolarHBondContact O-ND1 3Å; C42-C108 HydrophobicContact CB-CB 3.54Å; C42-C108 WeakPolarHBondContact CB-SG 3.4Å; C42-C108 WeakPolarHBondContact SG-CB 3.41Å; C42-C108 CovalentContact SG-SG 2.01Å; C42-C108 PolarHBondContact SG-SG 3.1Å
43T97.9Very high95.3Very high57 Ų5769 Ų6935%0.3537%0.373SS..EExtended strand (participates in β ladder)trans-118.1159.7168.459.30000109.3V23 T24 S89V23-T43 CarbonylContact C-O 3.56Å; V23-T43 VanDerWaalsContact CA-O 3.26Å; V23-T43 WeakPolarHBondContact CA-O 3.38Å; T24-T43 PolarHBondContact N-O 3.45Å; T24-T43 PolarHBondContact O-N 2.98Å; T24-T43 PolarHBondContact O-OG1 2.92Å; T43-S89 CarbonylContact C-O 3.55Å; T43-S89 WeakPolarHBondContact CA-O 3.29Å
44Y96.5Very high95.4Very high34 Ų3464.4 Ų64.413%0.13334%0.343CS..EExtended strand (participates in β ladder)trans-137.4156.6179.868.8-86.4000112.1S22 T50 L52 S89S22-Y44 CarbonylContact O-C 3.58Å; S22-Y44 WeakPolarHBondContact O-CA 2.97Å; S22-Y44 WeakPolarHBondContact O-CB 3.39Å; Y44-T50 HydrophobicContact CD2-CG2 3.8Å; Y44-T50 HydrophobicContact CE2-CG2 3.64Å; Y44-L52 HydrophobicContact CD1-CD1 3.6Å; Y44-L52 HydrophobicContact CD1-CD2 3.51Å; Y44-L52 HydrophobicContact CD1-CG 4.18Å; Y44-L52 HydrophobicContact CD2-CD2 4.35Å; Y44-L52 HydrophobicContact CE1-CD1 3.33Å; Y44-L52 HydrophobicContact CE1-CD2 4.01Å; Y44-L52 HydrophobicContact CE1-CG 4.22Å; Y44-L52 HydrophobicContact CG-CD2 3.72Å; Y44-S89 WeakPolarHBondContact CD1-O 3.36Å; Y44-S89 VanDerWaalsContact CE1-CA 3.43Å; Y44-S89 WeakPolarHBondContact CE1-O 3.02Å; Y44-S89 PolarHBondContact N-O 3.41Å; Y44-S89 WeakPolarHBondContact O-CB 3.47Å
45Q95.6Very high95.4Very high140 Ų14063.5 Ų63.565%0.65434%0.336SS*.EExtended strand (participates in β ladder)trans-122.5115.8169-61.4-172.9-42.600107.3D21 S22D21-Q45 CarbonylContact C-O 3.59Å; D21-Q45 WeakPolarHBondContact CA-O 3.06Å; D21-Q45 WeakPolarHBondContact CB-O 3.45Å; S22-Q45 PolarHBondContact N-O 3.06Å; S22-Q45 PolarHBondContact O-N 2.84Å
46S92.7Very high95.5Very high33 Ų3356.5 Ų56.523%0.23131%0.309CS..  trans-143.7147.4172.2179.80000109.4D21 Y48D21-S46 VanDerWaalsContact CG-CB 3.49Å; D21-S46 WeakPolarHBondContact OD1-CA 3.33Å; D21-S46 PolarHBondContact OD1-OG 3.16Å; D21-S46 VanDerWaalsContact OD2-CB 3.31Å; D21-S46 WeakPolarHBondContact OD2-CB 3.46Å; D21-S46 PolarHBondContact OD2-OG 2.93Å; S46-Y48 VanDerWaalsContact C-N 3.29Å; S46-Y48 PolarHBondContact OG-N 2.95Å; S46-Y48 PolarHBondContact OG-O 2.76Å
47S88.2Confident95.5Very high100 Ų10057.9 Ų57.970%0.69931%0.312SS*.SBendtrans-84-7.2174-58.90000112.9
48Y85.3Confident95.4Very high186 Ų18657.3 Ų57.373%0.72930%0.295SS*.SBendtrans-127.4166.5-174-54.6-74000111.1S46 T50S46-Y48 VanDerWaalsContact C-N 3.29Å; S46-Y48 PolarHBondContact OG-N 2.95Å; S46-Y48 PolarHBondContact OG-O 2.76Å; Y48-T50 PolarHBondContact O-N 2.75Å
49S85.6Confident95.3Very high124 Ų12463.8 Ų63.887%0.86733%0.329SS*.  trans-64.4119.8165.8-174.70000108.6
50T89.7Confident95.2Very high17 Ų1767.7 Ų67.710%0.10435%0.347CS..  trans-118.6154.4-176.5-176.10000110.8Y44 Y48 L52 L110 R111Y44-T50 HydrophobicContact CD2-CG2 3.8Å; Y44-T50 HydrophobicContact CE2-CG2 3.64Å; Y48-T50 PolarHBondContact O-N 2.75Å; T50-L52 HydrophobicContact CG2-CD2 4.08Å; T50-L52 HydrophobicContact CG2-CG 4.45Å; T50-L110 HydrophobicContact CG2-CB 4.35Å; T50-R111 WeakPolarHBondContact CA-O 3.21Å; T50-R111 WeakPolarHBondContact CB-O 3.18Å; T50-R111 VanDerWaalsContact OG1-C 3.22Å; T50-R111 PolarHBondContact OG1-N 3.13Å; T50-R111 PolarHBondContact OG1-O 3.36Å
51F94Very high95.2Very high114 Ų11473.1 Ų73.150%0.537%0.37SS..  trans-91.1136.6165.8-66.6-76.7000109.6F53 L110 R111F51-F53 HydrophobicContact CB-CE2 3.56Å; F51-F53 HydrophobicContact CB-CZ 3.57Å; F51-F53 WeakPolarHBondContact O-CD2 3.24Å; F51-F53 VanDerWaalsContact O-CE2 3.22Å; F51-F53 WeakPolarHBondContact O-CE2 3.28Å; F51-L110 CarbonylContact O-C 3.54Å; F51-L110 VanDerWaalsContact O-CA 3.28Å; F51-L110 WeakPolarHBondContact O-CA 3.42Å; F51-R111 PolarHBondContact N-O 3.31Å; F51-R111 PolarHBondContact O-N 3.3Å
52L97.1Very high95.2Very high3 Ų376.5 Ų76.52%0.01638%0.384CS..EExtended strand (participates in β ladder)trans-106.8147.6178.5-56.3161.4000109.5Y44 T50 K68 S69 F91 A109 L110Y44-L52 HydrophobicContact CD1-CD1 3.6Å; Y44-L52 HydrophobicContact CD1-CD2 3.51Å; Y44-L52 HydrophobicContact CD1-CG 4.18Å; Y44-L52 HydrophobicContact CD2-CD2 4.35Å; Y44-L52 HydrophobicContact CE1-CD1 3.33Å; Y44-L52 HydrophobicContact CE1-CD2 4.01Å; Y44-L52 HydrophobicContact CE1-CG 4.22Å; Y44-L52 HydrophobicContact CG-CD2 3.72Å; T50-L52 HydrophobicContact CG2-CD2 4.08Å; T50-L52 HydrophobicContact CG2-CG 4.45Å; L52-K68 CarbonylContact O-C 3.54Å; L52-K68 WeakPolarHBondContact O-CA 3.3Å; L52-S69 PolarHBondContact N-OG 3.45Å; L52-S69 PolarHBondContact O-N 3.22Å; L52-S69 PolarHBondContact O-OG 3.2Å; L52-F91 HydrophobicContact CB-CB 4.05Å; L52-F91 HydrophobicContact CB-CD1 3.52Å; L52-F91 HydrophobicContact CB-CE1 4.13Å; L52-F91 HydrophobicContact CB-CG 3.91Å; L52-F91 HydrophobicContact CD1-CB 3.52Å; L52-F91 HydrophobicContact CD1-CG 4.08Å; L52-F91 HydrophobicContact CG-CB 4.34Å; L52-A109 CarbonylContact C-O 3.56Å; L52-A109 WeakPolarHBondContact CA-O 3.39Å; L52-L110 HydrophobicContact CD2-CB 3.76Å
53F98Very high95.2Very high27 Ų2779.7 Ų79.712%0.11840%0.404CS..EExtended strand (participates in β ladder)trans-139.2144.5-174.8-54.6-94000109.8F51 Y55 L65 L67 K68 C108 A109 R111F51-F53 HydrophobicContact CB-CE2 3.56Å; F51-F53 HydrophobicContact CB-CZ 3.57Å; F51-F53 WeakPolarHBondContact O-CD2 3.24Å; F51-F53 VanDerWaalsContact O-CE2 3.22Å; F51-F53 WeakPolarHBondContact O-CE2 3.28Å; F53-Y55 HydrophobicContact CB-CD2 4.13Å; F53-Y55 HydrophobicContact CB-CE2 3.56Å; F53-Y55 HydrophobicContact CG-CE2 4.25Å; F53-L65 HydrophobicContact CB-CD1 4.25Å; F53-L65 HydrophobicContact CD1-CD1 3.8Å; F53-L65 HydrophobicContact CG-CD1 4.5Å; F53-L67 CarbonylContact C-O 3.59Å; F53-L67 WeakPolarHBondContact CA-O 3.4Å; F53-K68 HydrophobicContact CD1-CB 3.9Å; F53-K68 HydrophobicContact CD1-CD 4.46Å; F53-K68 HydrophobicContact CD1-CG 3.85Å; F53-K68 HydrophobicContact CE1-CB 4.05Å; F53-K68 HydrophobicContact CE1-CD 3.74Å; F53-K68 HydrophobicContact CE1-CG 3.53Å; F53-K68 HydrophobicContact CZ-CD 4.45Å; F53-K68 HydrophobicContact CZ-CG 4.29Å; F53-C108 CarbonylContact O-C 3.58Å; F53-C108 WeakPolarHBondContact O-CA 3.33Å; F53-A109 HydrophobicContact CB-CB 4.5Å; F53-A109 PolarHBondContact N-O 2.96Å; F53-A109 PolarHBondContact O-N 3.37Å; F53-R111 HydrophobicContact CE2-CB 3.79Å; F53-R111 HydrophobicContact CZ-CB 4.49Å
54W98.5Very high95.1Very high1 Ų181 Ų810%0.00441%0.406CS..EExtended strand (participates in β ladder)trans-109.3133.6159.5-80.299.5000108.9L40 C42 L66 L67 F91 L93 Y107 C108L40-W54 HydrophobicContact CB-CH2 3.75Å; L40-W54 HydrophobicContact CB-CZ2 4.28Å; L40-W54 HydrophobicContact CB-CZ3 4.4Å; L40-W54 HydrophobicContact CD1-CH2 4.47Å; L40-W54 HydrophobicContact CD1-CZ3 4.32Å; C42-W54 HydrophobicContact CB-CH2 4.09Å; C42-W54 HydrophobicContact CB-CZ2 3.44Å; C42-W54 VanDerWaalsContact CB-CZ2 3.44Å; W54-L66 HydrophobicContact CB-CB 4.25Å; W54-L66 HydrophobicContact CB-CD2 4.28Å; W54-L66 WeakPolarHBondContact O-CA 3.37Å; W54-L66 VanDerWaalsContact O-CB 3.32Å; W54-L66 WeakPolarHBondContact O-CB 3.45Å; W54-L66 PolarHBondContact O-N 3.24Å; W54-L67 HydrophobicContact CB-CB 4.36Å; W54-L67 PolarHBondContact N-O 3.46Å; W54-L67 PolarHBondContact O-N 2.98Å; W54-F91 AromaticContact CD1-CD1 3.64Å; W54-F91 AromaticContact CD1-CE1 3.66Å; W54-F91 AromaticContact NE1-CD1 3.78Å; W54-F91 PolarHBondContact NE1-O 2.94Å; W54-L93 HydrophobicContact CB-CD1 4.25Å; W54-L93 HydrophobicContact CD2-CB 3.79Å; W54-L93 HydrophobicContact CD2-CD1 4.4Å; W54-L93 HydrophobicContact CD2-CD2 4.07Å; W54-L93 HydrophobicContact CD2-CG 4.32Å; W54-L93 VanDerWaalsContact CE2-CB 3.46Å; W54-L93 HydrophobicContact CE3-CB 4.35Å; W54-L93 HydrophobicContact CE3-CD2 4.07Å; W54-L93 HydrophobicContact CG-CB 4.14Å; W54-L93 HydrophobicContact CG-CD1 3.95Å; W54-L93 HydrophobicContact CG-CD2 4.33Å; W54-L93 HydrophobicContact CG-CG 4.38Å; W54-L93 HydrophobicContact CH2-CB 4.27Å; W54-L93 HydrophobicContact CZ2-CB 3.71Å; W54-Y107 CarbonylContact C-O 3.5Å; W54-Y107 WeakPolarHBondContact CA-O 3.48Å; W54-Y107 VanDerWaalsContact CE3-C 3.43Å; W54-C108 HydrophobicContact CD2-CB 4.23Å; W54-C108 HydrophobicContact CE3-CB 4.16Å; W54-C108 HydrophobicContact CH2-CB 3.83Å; W54-C108 HydrophobicContact CZ2-CB 3.88Å; W54-C108 HydrophobicContact CZ3-CB 3.95Å
55Y98.4Very high95.2Very high76 Ų7683.8 Ų83.830%0.29842%0.423SS..EExtended strand (participates in β ladder)trans-113.4146.6169-67-96.2000109.2F53 P63 E64 L65 Y106 Y107 A109F53-Y55 HydrophobicContact CB-CD2 4.13Å; F53-Y55 HydrophobicContact CB-CE2 3.56Å; F53-Y55 HydrophobicContact CG-CE2 4.25Å; Y55-P63 HydrophobicContact CD1-CB 4.35Å; Y55-E64 CarbonylContact C-O 3.46Å; Y55-E64 WeakPolarHBondContact CA-O 3.47Å; Y55-L65 HydrophobicContact CD1-CB 4.4Å; Y55-L65 HydrophobicContact CE1-CB 4.13Å; Y55-L65 HydrophobicContact CE1-CD1 4.19Å; Y55-Y106 CarbonylContact O-C 3.59Å; Y55-Y106 WeakPolarHBondContact O-CA 3.25Å; Y55-Y107 PolarHBondContact N-O 2.91Å; Y55-Y107 PolarHBondContact O-N 2.78Å; Y55-A109 HydrophobicContact CD2-CB 4.37Å; Y55-A109 HydrophobicContact CE2-CB 4.17Å
56V98.4Very high95.3Very high0 Ų077.7 Ų77.70%040%0.395CS..EExtended strand (participates in β ladder)trans-117.4135.417260.20000109Y58 E64 L66 A104 V105 Y106V56-Y58 HydrophobicContact CG1-CE2 4.25Å; V56-Y58 HydrophobicContact CG2-CE1 4.38Å; V56-Y58 HydrophobicContact CG2-CE2 4.12Å; V56-E64 HydrophobicContact CG1-CB 4.4Å; V56-E64 PolarHBondContact N-O 2.95Å; V56-E64 PolarHBondContact O-N 2.95Å; V56-L66 HydrophobicContact CB-CB 4.38Å; V56-L66 HydrophobicContact CB-CD2 4.39Å; V56-L66 HydrophobicContact CG1-CB 4.13Å; V56-L66 HydrophobicContact CG1-CD1 4.44Å; V56-A104 HydrophobicContact CG2-CB 3.51Å; V56-V105 CarbonylContact C-O 3.54Å; V56-V105 WeakPolarHBondContact CA-O 3.38Å; V56-Y106 HydrophobicContact CB-CD1 4.04Å; V56-Y106 HydrophobicContact CB-CE1 3.85Å; V56-Y106 HydrophobicContact CG2-CD1 4.05Å; V56-Y106 HydrophobicContact CG2-CE1 3.55Å; V56-Y106 HydrophobicContact CG2-CE2 4.4Å
57Q98.4Very high95.5Very high54 Ų5476.5 Ų76.525%0.25239%0.386SS..EExtended strand (participates in β ladder)trans-126.2110.6177.7-172.1179.92400109.7K61 P63 A104 V105 Y107Q57-K61 VanDerWaalsContact CG-O 3.25Å; Q57-K61 WeakPolarHBondContact CG-O 3.09Å; Q57-K61 PolarHBondContact NE2-O 3.38Å; Q57-P63 HydrophobicContact CB-CB 4.46Å; Q57-P63 HydrophobicContact CB-CG 4.37Å; Q57-P63 HydrophobicContact CG-CG 4.3Å; Q57-A104 WeakPolarHBondContact O-CB 3.21Å; Q57-V105 HydrophobicContact CB-CB 4.47Å; Q57-V105 PolarHBondContact N-O 3.3Å; Q57-V105 PolarHBondContact O-N 3.32Å; Q57-Y107 HydrophobicContact CB-CD2 4.46Å; Q57-Y107 HydrophobicContact CB-CE2 3.84Å; Q57-Y107 PolarHBondContact OE1-OH 3.3Å; Q57-Y107 VanDerWaalsContact OE1-OH 3.14Å
58Y97.6Very high96Very high57 Ų5776.4 Ų76.422%0.22437%0.373CS..  trans-77.6160.1171.6-62.2-75.4000111.1V56 N60 K61 R78 S101 A104V56-Y58 HydrophobicContact CG1-CE2 4.25Å; V56-Y58 HydrophobicContact CG2-CE1 4.38Å; V56-Y58 HydrophobicContact CG2-CE2 4.12Å; Y58-N60 PolarHBondContact O-N 2.84Å; Y58-K61 WeakPolarHBondContact O-CB 3.48Å; Y58-K61 PolarHBondContact O-N 3.04Å; Y58-R78 PolarHBondContact OH-NH1 2.82Å; Y58-S101 WeakPolarHBondContact CE1-O 3.37Å; Y58-A104 HydrophobicContact CD1-CB 3.74Å; Y58-A104 HydrophobicContact CE1-CB 3.87Å; Y58-A104 HydrophobicContact CG-CB 4.42Å
59L96.2Very high96.4Very high149 Ų14968.2 Ų68.278%0.7834%0.342SS*.THydrogen-bonded Turntrans-53.4126.9-180-175.965.3000111.1K61L59-K61 PolarHBondContact O-N 3.05Å
60N96.6Very high96.8Very high153 Ų15364.5 Ų64.582%0.81832%0.316SS*.THydrogen-bonded Turntrans58.923.7-178.6-52.2-41.4000114.7Y58Y58-N60 PolarHBondContact O-N 2.84Å
61K97.9Very high96.6Very high130 Ų13071.8 Ų71.857%0.56535%0.35SS*.SBendtrans-115161.9173.6-61.2-62.6-175.4175.50110.8Q57 Y58 L59Q57-K61 VanDerWaalsContact CG-O 3.25Å; Q57-K61 WeakPolarHBondContact CG-O 3.09Å; Q57-K61 PolarHBondContact NE2-O 3.38Å; Y58-K61 WeakPolarHBondContact O-CB 3.48Å; Y58-K61 PolarHBondContact O-N 3.04Å; L59-K61 PolarHBondContact O-N 3.05Å
62E97.8Very high96.4Very high152 Ų15272.1 Ų72.171%0.7136%0.356SS*.  trans-75.3156.8169.762-168.9175.800110.9E64E62-E64 PolarHBondContact O-N 3.09Å
63P98.1Very high96.1Very high66 Ų6676.5 Ų76.543%0.42938%0.377SS..  trans-63.4128.7172.7-22.133.9000111.7Y55 Q57Y55-P63 HydrophobicContact CD1-CB 4.35Å; Q57-P63 HydrophobicContact CB-CB 4.46Å; Q57-P63 HydrophobicContact CB-CG 4.37Å; Q57-P63 HydrophobicContact CG-CG 4.3Å
64E97.8Very high95.9Very high85 Ų8578.3 Ų78.340%0.39739%0.386SS..EExtended strand (participates in β ladder)trans-107.9142.3176.6-65.7173.3-169.800109.7Y55 V56 E62 L66Y55-E64 CarbonylContact C-O 3.46Å; Y55-E64 WeakPolarHBondContact CA-O 3.47Å; V56-E64 HydrophobicContact CG1-CB 4.4Å; V56-E64 PolarHBondContact N-O 2.95Å; V56-E64 PolarHBondContact O-N 2.95Å; E62-E64 PolarHBondContact O-N 3.09Å; E64-L66 PolarHBondContact O-N 3.24Å
65L97.2Very high95.7Very high93 Ų9381.9 Ų81.949%0.48741%0.408SS..EExtended strand (participates in β ladder)trans-64.2123.1174.7179.465.1000109.5F53 Y55 L67F53-L65 HydrophobicContact CB-CD1 4.25Å; F53-L65 HydrophobicContact CD1-CD1 3.8Å; F53-L65 HydrophobicContact CG-CD1 4.5Å; Y55-L65 HydrophobicContact CD1-CB 4.4Å; Y55-L65 HydrophobicContact CE1-CB 4.13Å; Y55-L65 HydrophobicContact CE1-CD1 4.19Å; L65-L67 WeakPolarHBondContact CD1-O 3.39Å
66L97.9Very high95.5Very high11 Ų1179.3 Ų79.36%0.05840%0.399CS..EExtended strand (participates in β ladder)trans-96.2-55.6177.2176.562.2000110.7W54 V56 E64 D76 R78 F80 L93 Y106W54-L66 HydrophobicContact CB-CB 4.25Å; W54-L66 HydrophobicContact CB-CD2 4.28Å; W54-L66 WeakPolarHBondContact O-CA 3.37Å; W54-L66 VanDerWaalsContact O-CB 3.32Å; W54-L66 WeakPolarHBondContact O-CB 3.45Å; W54-L66 PolarHBondContact O-N 3.24Å; V56-L66 HydrophobicContact CB-CB 4.38Å; V56-L66 HydrophobicContact CB-CD2 4.39Å; V56-L66 HydrophobicContact CG1-CB 4.13Å; V56-L66 HydrophobicContact CG1-CD1 4.44Å; E64-L66 PolarHBondContact O-N 3.24Å; L66-D76 HydrophobicContact CD1-CB 4.4Å; L66-D76 WeakPolarHBondContact CD1-OD2 2.99Å; L66-R78 VanDerWaalsContact CD1-CZ 3.49Å; L66-F80 HydrophobicContact CD1-CB 4.16Å; L66-F80 HydrophobicContact CD1-CD2 3.84Å; L66-F80 HydrophobicContact CD1-CG 4.12Å; L66-F80 HydrophobicContact CD2-CB 4.29Å; L66-F80 HydrophobicContact CD2-CD1 4.25Å; L66-F80 HydrophobicContact CD2-CD2 4.37Å; L66-F80 HydrophobicContact CD2-CG 4.05Å; L66-F80 HydrophobicContact CG-CB 4.42Å; L66-L93 HydrophobicContact CD2-CD1 3.87Å; L66-L93 HydrophobicContact CD2-CD2 3.66Å; L66-L93 HydrophobicContact CD2-CG 4.41Å; L66-Y106 HydrophobicContact CD2-CD1 3.75Å; L66-Y106 HydrophobicContact CD2-CE1 3.65Å
67L97.9Very high95.3Very high9 Ų985.5 Ų85.55%0.04744%0.442CS..EExtended strand (participates in β ladder)trans-142.4151.8179.6-69.5174.8000110.5F53 W54 L65 E74 D76 F80 A82 L93F53-L67 CarbonylContact C-O 3.59Å; F53-L67 WeakPolarHBondContact CA-O 3.4Å; W54-L67 HydrophobicContact CB-CB 4.36Å; W54-L67 PolarHBondContact N-O 3.46Å; W54-L67 PolarHBondContact O-N 2.98Å; L65-L67 WeakPolarHBondContact CD1-O 3.39Å; L67-E74 HydrophobicContact CD2-CB 4.02Å; L67-D76 HydrophobicContact CD2-CB 3.81Å; L67-F80 HydrophobicContact CD1-CB 4.4Å; L67-A82 HydrophobicContact CD1-CB 3.68Å; L67-L93 HydrophobicContact CD1-CD1 3.56Å; L67-L93 HydrophobicContact CG-CD1 4.5Å
68K96.9Very high95.2Very high98 Ų9886.4 Ų86.443%0.42644%0.443SS..EExtended strand (participates in β ladder)trans-127.9134.2171172.7-175.1179.1-172.40108L52 F53 S70 E74L52-K68 CarbonylContact O-C 3.54Å; L52-K68 WeakPolarHBondContact O-CA 3.3Å; F53-K68 HydrophobicContact CD1-CB 3.9Å; F53-K68 HydrophobicContact CD1-CD 4.46Å; F53-K68 HydrophobicContact CD1-CG 3.85Å; F53-K68 HydrophobicContact CE1-CB 4.05Å; F53-K68 HydrophobicContact CE1-CD 3.74Å; F53-K68 HydrophobicContact CE1-CG 3.53Å; F53-K68 HydrophobicContact CZ-CD 4.45Å; F53-K68 HydrophobicContact CZ-CG 4.29Å; K68-S70 PolarHBondContact O-N 2.51Å; K68-E74 WeakPolarHBondContact O-CG 3.12Å
69S95.5Very high95.2Very high13 Ų1385 Ų859%0.09145%0.446CS..  trans-60.1135.5178.362.70000112.8L52L52-S69 PolarHBondContact N-OG 3.45Å; L52-S69 PolarHBondContact O-N 3.22Å; L52-S69 PolarHBondContact O-OG 3.2Å
70S92.6Very high95.3Very high46 Ų4677.9 Ų77.932%0.32241%0.409SS..  trans-120.9-165.816478.60000110.5K68 N72 E74 P84K68-S70 PolarHBondContact O-N 2.51Å; S70-N72 VanDerWaalsContact C-N 3.26Å; S70-N72 PolarHBondContact OG-N 2.93Å; S70-N72 PolarHBondContact OG-O 3.18Å; S70-E74 WeakPolarHBondContact CB-OE1 3.38Å; S70-E74 PolarHBondContact OG-OE1 3.21Å; S70-P84 WeakPolarHBondContact O-CG 3.21Å
71E86.6Confident95.4Very high171 Ų17172.7 Ų72.780%0.79938%0.38SS*.SBendtrans-71.5-25173.8-65.4-174.416400112.8
72N89Confident95.4Very high120 Ų12066.5 Ų66.564%0.64235%0.353SS*.SBendtrans-112.2177.3-176-63.4-49.2000110.9S70 E74S70-N72 VanDerWaalsContact C-N 3.26Å; S70-N72 PolarHBondContact OG-N 2.93Å; S70-N72 PolarHBondContact OG-O 3.18Å; N72-E74 PolarHBondContact O-N 3.25Å
73Q91.7Very high95.3Very high95 Ų9561.3 Ų61.344%0.44433%0.333SS..  trans-61133.7169.2-176.7175.263.100110.2S83Q73-S83 WeakPolarHBondContact CB-OG 3.18Å; Q73-S83 VanDerWaalsContact CG-OG 3.24Å; Q73-S83 WeakPolarHBondContact CG-OG 3.01Å; Q73-S83 PolarHBondContact NE2-OG 2.81Å
74E92.4Very high95.1Very high65 Ų6559.6 Ų59.630%0.30432%0.322SS..EExtended strand (participates in β ladder)trans-103.8140.1174.7-70.1-70.6153.400109.3L67 K68 S70 N72 Q81 A82L67-E74 HydrophobicContact CD2-CB 4.02Å; K68-E74 WeakPolarHBondContact O-CG 3.12Å; S70-E74 WeakPolarHBondContact CB-OE1 3.38Å; S70-E74 PolarHBondContact OG-OE1 3.21Å; N72-E74 PolarHBondContact O-N 3.25Å; E74-Q81 CarbonylContact O-C 3.52Å; E74-Q81 WeakPolarHBondContact O-CA 3.35Å; E74-A82 PolarHBondContact N-O 3.34Å; E74-A82 PolarHBondContact O-N 3.12Å
75T95Very high94.9Very high76 Ų7658.8 Ų58.847%0.46632%0.32SS..EExtended strand (participates in β ladder)trans-134.7128.4177.8-60.70000109.3F80 Q81T75-F80 CarbonylContact C-O 3.54Å; T75-F80 VanDerWaalsContact CA-O 3.28Å; T75-F80 WeakPolarHBondContact CA-O 3.4Å; T75-Q81 HydrophobicContact CG2-CG 3.96Å
76D95.1Very high94.6Very high22 Ų2261.6 Ų61.612%0.11833%0.328CS..  trans-89.4168.7176.395.7-33.4000111.7L66 L67 R78 G79 F80L66-D76 HydrophobicContact CD1-CB 4.4Å; L66-D76 WeakPolarHBondContact CD1-OD2 2.99Å; L67-D76 HydrophobicContact CD2-CB 3.81Å; D76-R78 VanDerWaalsContact CG-N 3.34Å; D76-R78 PolarHBondContact O-N 3.07Å; D76-R78 VanDerWaalsContact O-N 3.16Å; D76-R78 VanDerWaalsContact OD1-C 3.28Å; D76-R78 WeakPolarHBondContact OD1-CA 3.38Å; D76-R78 WeakPolarHBondContact OD1-CB 2.99Å; D76-R78 PolarHBondContact OD1-N 2.88Å; D76-R78 WeakPolarHBondContact OD2-CB 3.32Å; D76-R78 IonicContact OD2-CZ 2.74Å; D76-R78 IonicContact OD2-NE 2.71Å; D76-R78 PolarHBondContact OD2-NE 2.87Å; D76-R78 IonicContact OD2-NH2 3.31Å; D76-R78 PolarHBondContact OD2-NH2 2.87Å; D76-G79 PolarHBondContact O-N 2.87Å; D76-G79 PolarHBondContact OD1-N 3.41Å; D76-F80 PolarHBondContact N-O 2.79Å; D76-F80 WeakPolarHBondContact OD1-CB 3.41Å; D76-F80 PolarHBondContact OD1-N 2.85Å
77S94.2Very high94.4Very high130 Ų13066 Ų6691%0.90936%0.36SS*.THydrogen-bonded Turntrans-65.3-15.9178.758.10000114
78R95.4Very high94.2Very high73 Ų7370.6 Ų70.628%0.27539%0.385SS..THydrogen-bonded Turntrans-90.6-0.9176.6-60.5172.7-75.8-153.4-16.8112.3Y58 L66 D76 F80 K95Y58-R78 PolarHBondContact OH-NH1 2.82Å; L66-R78 VanDerWaalsContact CD1-CZ 3.49Å; D76-R78 VanDerWaalsContact CG-N 3.34Å; D76-R78 PolarHBondContact O-N 3.07Å; D76-R78 VanDerWaalsContact O-N 3.16Å; D76-R78 VanDerWaalsContact OD1-C 3.28Å; D76-R78 WeakPolarHBondContact OD1-CA 3.38Å; D76-R78 WeakPolarHBondContact OD1-CB 2.99Å; D76-R78 PolarHBondContact OD1-N 2.88Å; D76-R78 WeakPolarHBondContact OD2-CB 3.32Å; D76-R78 IonicContact OD2-CZ 2.74Å; D76-R78 IonicContact OD2-NE 2.71Å; D76-R78 PolarHBondContact OD2-NE 2.87Å; D76-R78 IonicContact OD2-NH2 3.31Å; D76-R78 PolarHBondContact OD2-NH2 2.87Å; R78-F80 HydrophobicContact CB-CD2 3.93Å; R78-F80 HydrophobicContact CB-CE2 4.2Å; R78-K95 WeakPolarHBondContact O-CE 3.44Å; R78-K95 PolarHBondContact O-NZ 2.9Å
79G97.2Very high94.1Very high27 Ų2768.1 Ų68.128%0.27838%0.38SS..SBendtrans83.214177.300000114.7D76D76-G79 PolarHBondContact O-N 2.87Å; D76-G79 PolarHBondContact OD1-N 3.41Å
80F98.5Very high94.2Very high0 Ų067.6 Ų67.60%038%0.376CS..  trans-75.9143.5166.6-71.5-86.4000109.9L38 L66 L67 T75 D76 R78 L93 E94 K95 D102 Y106L38-F80 HydrophobicContact CD2-CE1 4.02Å; L66-F80 HydrophobicContact CD1-CB 4.16Å; L66-F80 HydrophobicContact CD1-CD2 3.84Å; L66-F80 HydrophobicContact CD1-CG 4.12Å; L66-F80 HydrophobicContact CD2-CB 4.29Å; L66-F80 HydrophobicContact CD2-CD1 4.25Å; L66-F80 HydrophobicContact CD2-CD2 4.37Å; L66-F80 HydrophobicContact CD2-CG 4.05Å; L66-F80 HydrophobicContact CG-CB 4.42Å; L67-F80 HydrophobicContact CD1-CB 4.4Å; T75-F80 CarbonylContact C-O 3.54Å; T75-F80 VanDerWaalsContact CA-O 3.28Å; T75-F80 WeakPolarHBondContact CA-O 3.4Å; D76-F80 PolarHBondContact N-O 2.79Å; D76-F80 WeakPolarHBondContact OD1-CB 3.41Å; D76-F80 PolarHBondContact OD1-N 2.85Å; R78-F80 HydrophobicContact CB-CD2 3.93Å; R78-F80 HydrophobicContact CB-CE2 4.2Å; F80-L93 HydrophobicContact CB-CD1 4.02Å; F80-L93 HydrophobicContact CD1-CD1 4.12Å; F80-L93 HydrophobicContact CD1-CD2 3.87Å; F80-L93 HydrophobicContact CD1-CG 3.93Å; F80-L93 HydrophobicContact CE1-CD2 4.25Å; F80-L93 HydrophobicContact CG-CD1 4.46Å; F80-E94 CarbonylContact C-O 3.56Å; F80-E94 WeakPolarHBondContact CA-O 3.26Å; F80-K95 HydrophobicContact CD1-CB 3.89Å; F80-K95 HydrophobicContact CD1-CD 3.97Å; F80-K95 HydrophobicContact CD1-CG 4.48Å; F80-K95 HydrophobicContact CD2-CD 4.18Å; F80-K95 HydrophobicContact CE1-CB 3.95Å; F80-K95 HydrophobicContact CE1-CD 3.59Å; F80-K95 HydrophobicContact CE1-CG 4.4Å; F80-K95 HydrophobicContact CE2-CD 3.8Å; F80-K95 VanDerWaalsContact CE2-NZ 3.35Å; F80-K95 HydrophobicContact CG-CD 4.25Å; F80-K95 HydrophobicContact CZ-CD 3.47Å; F80-K95 VanDerWaalsContact CZ-CD 3.47Å; F80-D102 HydrophobicContact CZ-CB 4.05Å; F80-Y106 HydrophobicContact CD1-CE1 4.46Å; F80-Y106 AromaticContact CE1-CE1 3.81Å; F80-Y106 HydrophobicContact CE1-CE1 3.81Å; F80-Y106 AromaticContact CE1-CZ 3.95Å; F80-Y106 HydrophobicContact CE2-CE1 4.47Å; F80-Y106 AromaticContact CZ-CE1 3.83Å; F80-Y106 HydrophobicContact CZ-CE1 3.83Å; F80-Y106 AromaticContact CZ-CZ 3.72Å; F80-Y106 WeakPolarHBondContact CZ-OH 3.32Å
81Q98.3Very high94.4Very high45 Ų4565.4 Ų65.421%0.2136%0.361CS..EExtended strand (participates in β ladder)trans-134.2147.9-176.2-50.3-179.827.300110.1E74 T75 E94E74-Q81 CarbonylContact O-C 3.52Å; E74-Q81 WeakPolarHBondContact O-CA 3.35Å; T75-Q81 HydrophobicContact CG2-CG 3.96Å; Q81-E94 PolarHBondContact N-O 2.57Å; Q81-E94 PolarHBondContact O-N 3.47Å
82A98.2Very high95Very high0 Ų059.5 Ų59.50%033%0.333CS..EExtended strand (participates in β ladder)trans-152.5136.117000000110.1L67 E74 F91 H92L67-A82 HydrophobicContact CD1-CB 3.68Å; E74-A82 PolarHBondContact N-O 3.34Å; E74-A82 PolarHBondContact O-N 3.12Å; A82-F91 HydrophobicContact CB-CD1 4.41Å; A82-F91 HydrophobicContact CB-CD2 3.84Å; A82-F91 HydrophobicContact CB-CE1 4.01Å; A82-F91 HydrophobicContact CB-CE2 3.38Å; A82-F91 HydrophobicContact CB-CG 4.34Å; A82-F91 HydrophobicContact CB-CZ 3.48Å; A82-F91 VanDerWaalsContact CB-CZ 3.48Å; A82-H92 WeakPolarHBondContact CA-O 3.35Å; A82-H92 VanDerWaalsContact CB-O 3.25Å; A82-H92 WeakPolarHBondContact CB-O 3.37Å
83S95.8Very high95.5Very high42 Ų4253.8 Ų53.829%0.29430%0.302SS..  trans-117.4126.6176.9-640000108.9Q73 I85Q73-S83 WeakPolarHBondContact CB-OG 3.18Å; Q73-S83 VanDerWaalsContact CG-OG 3.24Å; Q73-S83 WeakPolarHBondContact CG-OG 3.01Å; Q73-S83 PolarHBondContact NE2-OG 2.81Å; S83-I85 PolarHBondContact O-N 2.83Å
84P93.7Very high95.8Very high30 Ų3053 Ų5320%0.19530%0.299CS..  trans-75.3121.7176.422-19.5000110.2S70 F91S70-P84 WeakPolarHBondContact O-CG 3.21Å; P84-F91 HydrophobicContact CB-CD2 3.95Å; P84-F91 HydrophobicContact CB-CE2 4.39Å; P84-F91 HydrophobicContact CG-CD2 4.41Å; P84-F91 HydrophobicContact CG-CE2 4.39Å
85I94.4Very high96.1Very high69 Ų6950.2 Ų50.235%0.35429%0.286SS..BIsolated β-bridgetrans-106.692.3177.3-51.2175.9000107.3S83 S87 D88 S89 S90S83-I85 PolarHBondContact O-N 2.83Å; I85-S87 VanDerWaalsContact C-N 3.29Å; I85-S87 WeakPolarHBondContact CG2-OG 3.34Å; I85-S87 PolarHBondContact O-N 2.82Å; I85-D88 HydrophobicContact CB-CB 4.49Å; I85-D88 HydrophobicContact CG2-CB 3.94Å; I85-D88 PolarHBondContact O-N 2.01Å; I85-S89 PolarHBondContact O-N 3.14Å; I85-S89 VanDerWaalsContact O-N 3.12Å; I85-S90 WeakPolarHBondContact CB-OG 3.48Å; I85-S90 PolarHBondContact N-O 2.93Å; I85-S90 PolarHBondContact O-N 2.84Å; I85-S90 VanDerWaalsContact O-N 3.07Å
86K91.3Very high96.2Very high152 Ų15250.5 Ų50.566%0.66129%0.288SS*.G310 helixtrans-63.9-31.2-175-66.5-178.5-178.2175.50113.3D88 S89K86-D88 PolarHBondContact O-N 2.81Å; K86-S89 PolarHBondContact O-N 2.8Å
87S92.4Very high96.3Very high104 Ų10451.3 Ų51.373%0.72730%0.296SS*.G310 helixtrans-64.1-30.9178.2580000112.6I85I85-S87 VanDerWaalsContact C-N 3.29Å; I85-S87 WeakPolarHBondContact CG2-OG 3.34Å; I85-S87 PolarHBondContact O-N 2.82Å
88D94Very high96.5Very high105 Ų10545.8 Ų45.856%0.56126%0.257SS*.G310 helixtrans-1095.3-172.6-63.113.1000111I85 K86 S90I85-D88 HydrophobicContact CB-CB 4.49Å; I85-D88 HydrophobicContact CG2-CB 3.94Å; I85-D88 PolarHBondContact O-N 2.01Å; K86-D88 PolarHBondContact O-N 2.81Å; D88-S90 VanDerWaalsContact C-N 3.27Å; D88-S90 PolarHBondContact O-N 3.5Å
89S95.8Very high96.7Very high46 Ų4646.4 Ų46.432%0.32226%0.263SS..THydrogen-bonded Turntrans43.353.9-171.7-60.70000111.6T43 Y44 I85 K86T43-S89 CarbonylContact C-O 3.55Å; T43-S89 WeakPolarHBondContact CA-O 3.29Å; Y44-S89 WeakPolarHBondContact CD1-O 3.36Å; Y44-S89 VanDerWaalsContact CE1-CA 3.43Å; Y44-S89 WeakPolarHBondContact CE1-O 3.02Å; Y44-S89 PolarHBondContact N-O 3.41Å; Y44-S89 WeakPolarHBondContact O-CB 3.47Å; I85-S89 PolarHBondContact O-N 3.14Å; I85-S89 VanDerWaalsContact O-N 3.12Å; K86-S89 PolarHBondContact O-N 2.8Å
90S97Very high96.6Very high2 Ų251.2 Ų51.21%0.01428%0.282CS..BIsolated β-bridgetrans-133.6154.8-172.584.60000114.2C42 I85 D88 H92C42-S90 VanDerWaalsContact O-CA 3.3Å; C42-S90 WeakPolarHBondContact O-CA 3.22Å; C42-S90 WeakPolarHBondContact O-CB 3.49Å; I85-S90 WeakPolarHBondContact CB-OG 3.48Å; I85-S90 PolarHBondContact N-O 2.93Å; I85-S90 PolarHBondContact O-N 2.84Å; I85-S90 VanDerWaalsContact O-N 3.07Å; D88-S90 VanDerWaalsContact C-N 3.27Å; D88-S90 PolarHBondContact O-N 3.5Å; S90-H92 VanDerWaalsContact CB-CE1 3.4Å; S90-H92 WeakPolarHBondContact CB-CE1 3.25Å
91F97.5Very high96.5Very high0 Ų055 Ų550%031%0.308CS..  trans-151.169.6177.6-172.3-126.9000109.4C42 L52 W54 A82 P84C42-F91 PolarHBondContact O-N 2.84Å; L52-F91 HydrophobicContact CB-CB 4.05Å; L52-F91 HydrophobicContact CB-CD1 3.52Å; L52-F91 HydrophobicContact CB-CE1 4.13Å; L52-F91 HydrophobicContact CB-CG 3.91Å; L52-F91 HydrophobicContact CD1-CB 3.52Å; L52-F91 HydrophobicContact CD1-CG 4.08Å; L52-F91 HydrophobicContact CG-CB 4.34Å; W54-F91 AromaticContact CD1-CD1 3.64Å; W54-F91 AromaticContact CD1-CE1 3.66Å; W54-F91 AromaticContact NE1-CD1 3.78Å; W54-F91 PolarHBondContact NE1-O 2.94Å; A82-F91 HydrophobicContact CB-CD1 4.41Å; A82-F91 HydrophobicContact CB-CD2 3.84Å; A82-F91 HydrophobicContact CB-CE1 4.01Å; A82-F91 HydrophobicContact CB-CE2 3.38Å; A82-F91 HydrophobicContact CB-CG 4.34Å; A82-F91 HydrophobicContact CB-CZ 3.48Å; A82-F91 VanDerWaalsContact CB-CZ 3.48Å; P84-F91 HydrophobicContact CB-CD2 3.95Å; P84-F91 HydrophobicContact CB-CE2 4.39Å; P84-F91 HydrophobicContact CG-CD2 4.41Å; P84-F91 HydrophobicContact CG-CE2 4.39Å
92H98.3Very high96.5Very high47 Ų4753.6 Ų53.622%0.21830%0.302CS..  trans-70.1138.3-175.4-56.2-20.7000110.9T39 L40 C42 A82 S90T39-H92 HydrophobicContact CG2-CB 4.39Å; L40-H92 CarbonylContact O-C 3.45Å; L40-H92 WeakPolarHBondContact O-CA 2.97Å; C42-H92 PolarHBondContact N-ND1 2.95Å; C42-H92 PolarHBondContact O-CE1 3.2Å; C42-H92 VanDerWaalsContact O-CE1 3.3Å; C42-H92 PolarHBondContact O-ND1 3Å; A82-H92 WeakPolarHBondContact CA-O 3.35Å; A82-H92 VanDerWaalsContact CB-O 3.25Å; A82-H92 WeakPolarHBondContact CB-O 3.37Å; S90-H92 VanDerWaalsContact CB-CE1 3.4Å; S90-H92 WeakPolarHBondContact CB-CE1 3.25Å
93L98.6Very high96.5Very high0 Ų058 Ų580%033%0.333CS..EExtended strand (participates in β ladder)trans-89.6126.4174.2-172.670.1000109.2T39 L40 W54 L66 L67 F80 Y106T39-L93 CarbonylContact C-O 3.56Å; T39-L93 WeakPolarHBondContact CA-O 3.45Å; L40-L93 HydrophobicContact CB-CB 4.26Å; L40-L93 HydrophobicContact CD1-CD2 4.27Å; L40-L93 PolarHBondContact N-O 3.27Å; L40-L93 PolarHBondContact O-N 3.23Å; W54-L93 HydrophobicContact CB-CD1 4.25Å; W54-L93 HydrophobicContact CD2-CB 3.79Å; W54-L93 HydrophobicContact CD2-CD1 4.4Å; W54-L93 HydrophobicContact CD2-CD2 4.07Å; W54-L93 HydrophobicContact CD2-CG 4.32Å; W54-L93 VanDerWaalsContact CE2-CB 3.46Å; W54-L93 HydrophobicContact CE3-CB 4.35Å; W54-L93 HydrophobicContact CE3-CD2 4.07Å; W54-L93 HydrophobicContact CG-CB 4.14Å; W54-L93 HydrophobicContact CG-CD1 3.95Å; W54-L93 HydrophobicContact CG-CD2 4.33Å; W54-L93 HydrophobicContact CG-CG 4.38Å; W54-L93 HydrophobicContact CH2-CB 4.27Å; W54-L93 HydrophobicContact CZ2-CB 3.71Å; L66-L93 HydrophobicContact CD2-CD1 3.87Å; L66-L93 HydrophobicContact CD2-CD2 3.66Å; L66-L93 HydrophobicContact CD2-CG 4.41Å; L67-L93 HydrophobicContact CD1-CD1 3.56Å; L67-L93 HydrophobicContact CG-CD1 4.5Å; F80-L93 HydrophobicContact CB-CD1 4.02Å; F80-L93 HydrophobicContact CD1-CD1 4.12Å; F80-L93 HydrophobicContact CD1-CD2 3.87Å; F80-L93 HydrophobicContact CD1-CG 3.93Å; F80-L93 HydrophobicContact CE1-CD2 4.25Å; F80-L93 HydrophobicContact CG-CD1 4.46Å; L93-Y106 HydrophobicContact CD2-CD1 3.53Å; L93-Y106 HydrophobicContact CD2-CE1 4.03Å; L93-Y106 HydrophobicContact CD2-CG 4.23Å
94E98.5Very high96.6Very high79 Ų7957.7 Ų57.737%0.36933%0.332SS..EExtended strand (participates in β ladder)trans-121.3147-178.4-62.5-177.2149.900110.5L38 T39 F80 Q81L38-E94 CarbonylContact O-C 3.58Å; L38-E94 VanDerWaalsContact O-CA 3.29Å; L38-E94 WeakPolarHBondContact O-CA 3.21Å; T39-E94 HydrophobicContact CG2-CG 4.32Å; F80-E94 CarbonylContact C-O 3.56Å; F80-E94 WeakPolarHBondContact CA-O 3.26Å; Q81-E94 PolarHBondContact N-O 2.57Å; Q81-E94 PolarHBondContact O-N 3.47Å
95K98.3Very high96.8Very high6 Ų659.7 Ų59.73%0.02634%0.344CS..EExtended strand (participates in β ladder)trans-141.8116.4167.6-178.1160.4-169.9157.80109.4A37 L38 R78 F80 S97 V98 D102A37-K95 CarbonylContact C-O 3.58Å; A37-K95 WeakPolarHBondContact CA-O 3.41Å; L38-K95 HydrophobicContact CB-CB 4.17Å; L38-K95 HydrophobicContact CD2-CB 4.41Å; L38-K95 PolarHBondContact N-O 2.62Å; L38-K95 PolarHBondContact O-N 3.19Å; R78-K95 WeakPolarHBondContact O-CE 3.44Å; R78-K95 PolarHBondContact O-NZ 2.9Å; F80-K95 HydrophobicContact CD1-CB 3.89Å; F80-K95 HydrophobicContact CD1-CD 3.97Å; F80-K95 HydrophobicContact CD1-CG 4.48Å; F80-K95 HydrophobicContact CD2-CD 4.18Å; F80-K95 HydrophobicContact CE1-CB 3.95Å; F80-K95 HydrophobicContact CE1-CD 3.59Å; F80-K95 HydrophobicContact CE1-CG 4.4Å; F80-K95 HydrophobicContact CE2-CD 3.8Å; F80-K95 VanDerWaalsContact CE2-NZ 3.35Å; F80-K95 HydrophobicContact CG-CD 4.25Å; F80-K95 HydrophobicContact CZ-CD 3.47Å; F80-K95 VanDerWaalsContact CZ-CD 3.47Å; K95-S97 WeakPolarHBondContact CE-O 3.28Å; K95-S97 PolarHBondContact O-N 3.33Å; K95-V98 HydrophobicContact CB-CG1 4.31Å; K95-V98 HydrophobicContact CD-CG1 4.25Å; K95-V98 HydrophobicContact CG-CG1 4.25Å; K95-D102 WeakPolarHBondContact CD-OD2 3.49Å; K95-D102 WeakPolarHBondContact CE-OD2 3.21Å; K95-D102 IonicContact NZ-OD1 2.75Å; K95-D102 PolarHBondContact NZ-OD1 3.01Å; K95-D102 IonicContact NZ-OD2 3.46Å; K95-D102 PolarHBondContact NZ-OD2 3.28Å
96P98Very high97Very high81 Ų8157.3 Ų57.353%0.52633%0.331SS..SBendtrans-61.4-29.7-174.9-26.534.4000114.8
97S98.1Very high97.3Very high40 Ų4054.5 Ų54.528%0.2832%0.317SS..SBendtrans-150.3104.1-178.9160.20000109.5R35 A36 K95R35-S97 VanDerWaalsContact CD-OG 3.3Å; R35-S97 WeakPolarHBondContact CD-OG 3.22Å; A36-S97 CarbonylContact O-C 3.6Å; A36-S97 WeakPolarHBondContact O-CA 3.4Å; K95-S97 WeakPolarHBondContact CE-O 3.28Å; K95-S97 PolarHBondContact O-N 3.33Å
98V98.4Very high97.6Very high14 Ų1449.9 Ų49.99%0.08528%0.284CS..  trans-72.7151.6177.5-60.90000112.7L32 P33 R35 A36 L38 K95L32-V98 HydrophobicContact CB-CG2 4.33Å; P33-V98 WeakPolarHBondContact O-CG2 3.22Å; R35-V98 PolarHBondContact N-O 3.16Å; A36-V98 HydrophobicContact CB-CG2 4.38Å; A36-V98 WeakPolarHBondContact O-CG2 3.36Å; A36-V98 PolarHBondContact O-N 3.03Å; L38-V98 HydrophobicContact CB-CG1 3.47Å; L38-V98 VanDerWaalsContact CB-CG1 3.47Å; L38-V98 HydrophobicContact CD2-CG1 4.21Å; L38-V98 HydrophobicContact CG-CG1 4.43Å; K95-V98 HydrophobicContact CB-CG1 4.31Å; K95-V98 HydrophobicContact CD-CG1 4.25Å; K95-V98 HydrophobicContact CG-CG1 4.25Å
99Q97.9Very high97.8Very high85 Ų8546.4 Ų46.440%0.39727%0.27SS..  trans-122.9160.5175.2-63.8179.982.300109.7S101 D102Q99-S101 PolarHBondContact O-N 2.95Å; Q99-S101 VanDerWaalsContact O-N 3.17Å; Q99-D102 PolarHBondContact N-OD2 3.46Å; Q99-D102 VanDerWaalsContact O-CB 3.24Å; Q99-D102 WeakPolarHBondContact O-CB 3.47Å; Q99-D102 PolarHBondContact O-N 3.07Å
100L96.9Very high97.8Very high129 Ų12946 Ų4668%0.67526%0.264SS*.G310 helixtrans-57.3-33.8178.5-65.5176.4000112.8D102 S103L100-D102 PolarHBondContact O-N 2.83Å; L100-D102 VanDerWaalsContact O-N 3.16Å; L100-S103 WeakPolarHBondContact O-CB 3.31Å; L100-S103 PolarHBondContact O-N 3.1Å; L100-S103 VanDerWaalsContact O-N 3.16Å; L100-S103 PolarHBondContact O-OG 3.5Å
101S96.3Very high97.4Very high80 Ų8057 Ų5756%0.55931%0.305SS*.G310 helixtrans-64.9-11.717658.20000114.4Y58 Q99 S103Y58-S101 WeakPolarHBondContact CE1-O 3.37Å; Q99-S101 PolarHBondContact O-N 2.95Å; Q99-S101 VanDerWaalsContact O-N 3.17Å; S101-S103 VanDerWaalsContact C-N 3.26Å
102D97.8Very high97.4Very high15 Ų1559.8 Ų59.88%0.0832%0.32CS..G310 helixtrans-84.80.9176.1-58.3-37.5000112.8F80 K95 Q99 L100 A104 Y106F80-D102 HydrophobicContact CZ-CB 4.05Å; K95-D102 WeakPolarHBondContact CD-OD2 3.49Å; K95-D102 WeakPolarHBondContact CE-OD2 3.21Å; K95-D102 IonicContact NZ-OD1 2.75Å; K95-D102 PolarHBondContact NZ-OD1 3.01Å; K95-D102 IonicContact NZ-OD2 3.46Å; K95-D102 PolarHBondContact NZ-OD2 3.28Å; Q99-D102 PolarHBondContact N-OD2 3.46Å; Q99-D102 VanDerWaalsContact O-CB 3.24Å; Q99-D102 WeakPolarHBondContact O-CB 3.47Å; Q99-D102 PolarHBondContact O-N 3.07Å; L100-D102 PolarHBondContact O-N 2.83Å; L100-D102 VanDerWaalsContact O-N 3.16Å; D102-A104 PolarHBondContact O-N 3.3Å; D102-Y106 WeakPolarHBondContact O-CE2 3.38Å; D102-Y106 PolarHBondContact O-OH 3.01Å
103S97.5Very high97.4Very high93 Ų9360.5 Ų60.565%0.6533%0.326SS*.  trans-68.9104176.7-54.80000110.4L100 S101L100-S103 WeakPolarHBondContact O-CB 3.31Å; L100-S103 PolarHBondContact O-N 3.1Å; L100-S103 VanDerWaalsContact O-N 3.16Å; L100-S103 PolarHBondContact O-OG 3.5Å; S101-S103 VanDerWaalsContact C-N 3.26Å
104A97.7Very high97.3Very high34 Ų3463.8 Ų63.828%0.28134%0.344SS..SBendtrans-159.3174.6-177.100000110.7V56 Q57 Y58 D102 Y106V56-A104 HydrophobicContact CG2-CB 3.51Å; Q57-A104 WeakPolarHBondContact O-CB 3.21Å; Y58-A104 HydrophobicContact CD1-CB 3.74Å; Y58-A104 HydrophobicContact CE1-CB 3.87Å; Y58-A104 HydrophobicContact CG-CB 4.42Å; D102-A104 PolarHBondContact O-N 3.3Å; A104-Y106 HydrophobicContact CB-CE2 3.86Å
105V98.1Very high97.2Very high72 Ų7262.9 Ų62.944%0.43634%0.342SS..EExtended strand (participates in β ladder)trans-92.1135.9166.4-172.30000108.9V56 Q57 Y107V56-V105 CarbonylContact C-O 3.54Å; V56-V105 WeakPolarHBondContact CA-O 3.38Å; Q57-V105 HydrophobicContact CB-CB 4.47Å; Q57-V105 PolarHBondContact N-O 3.3Å; Q57-V105 PolarHBondContact O-N 3.32Å; V105-Y107 HydrophobicContact CB-CE2 4.02Å; V105-Y107 HydrophobicContact CG1-CD2 4.3Å; V105-Y107 HydrophobicContact CG1-CE1 3.88Å; V105-Y107 HydrophobicContact CG1-CE2 3.6Å; V105-Y107 WeakPolarHBondContact CG1-OH 3.42Å
106Y98.4Very high97.2Very high20 Ų2066.5 Ų66.58%0.07836%0.362CS..EExtended strand (participates in β ladder)trans-117.5130.7179.8-66.4-95.8000109.9Q25 L40 Y55 V56 L66 F80 L93 D102 A104Q25-Y106 PolarHBondContact NE2-O 3.03Å; Q25-Y106 VanDerWaalsContact NE2-O 3.09Å; L40-Y106 HydrophobicContact CD1-CD2 4.05Å; L40-Y106 HydrophobicContact CD1-CG 3.84Å; Y55-Y106 CarbonylContact O-C 3.59Å; Y55-Y106 WeakPolarHBondContact O-CA 3.25Å; V56-Y106 HydrophobicContact CB-CD1 4.04Å; V56-Y106 HydrophobicContact CB-CE1 3.85Å; V56-Y106 HydrophobicContact CG2-CD1 4.05Å; V56-Y106 HydrophobicContact CG2-CE1 3.55Å; V56-Y106 HydrophobicContact CG2-CE2 4.4Å; L66-Y106 HydrophobicContact CD2-CD1 3.75Å; L66-Y106 HydrophobicContact CD2-CE1 3.65Å; F80-Y106 HydrophobicContact CD1-CE1 4.46Å; F80-Y106 AromaticContact CE1-CE1 3.81Å; F80-Y106 HydrophobicContact CE1-CE1 3.81Å; F80-Y106 AromaticContact CE1-CZ 3.95Å; F80-Y106 HydrophobicContact CE2-CE1 4.47Å; F80-Y106 AromaticContact CZ-CE1 3.83Å; F80-Y106 HydrophobicContact CZ-CE1 3.83Å; F80-Y106 AromaticContact CZ-CZ 3.72Å; F80-Y106 WeakPolarHBondContact CZ-OH 3.32Å; L93-Y106 HydrophobicContact CD2-CD1 3.53Å; L93-Y106 HydrophobicContact CD2-CE1 4.03Å; L93-Y106 HydrophobicContact CD2-CG 4.23Å; D102-Y106 WeakPolarHBondContact O-CE2 3.38Å; D102-Y106 PolarHBondContact O-OH 3.01Å; A104-Y106 HydrophobicContact CB-CE2 3.86Å
107Y98.2Very high97.1Very high92 Ų9265.5 Ų65.536%0.36135%0.351SS..EExtended strand (participates in β ladder)trans-119.3125.4-178.4-59.1-81.6000110.3W54 Y55 Q57 V105W54-Y107 CarbonylContact C-O 3.5Å; W54-Y107 WeakPolarHBondContact CA-O 3.48Å; W54-Y107 VanDerWaalsContact CE3-C 3.43Å; Y55-Y107 PolarHBondContact N-O 2.91Å; Y55-Y107 PolarHBondContact O-N 2.78Å; Q57-Y107 HydrophobicContact CB-CD2 4.46Å; Q57-Y107 HydrophobicContact CB-CE2 3.84Å; Q57-Y107 PolarHBondContact OE1-OH 3.3Å; Q57-Y107 VanDerWaalsContact OE1-OH 3.14Å; V105-Y107 HydrophobicContact CB-CE2 4.02Å; V105-Y107 HydrophobicContact CG1-CD2 4.3Å; V105-Y107 HydrophobicContact CG1-CE1 3.88Å; V105-Y107 HydrophobicContact CG1-CE2 3.6Å; V105-Y107 WeakPolarHBondContact CG1-OH 3.42Å
108C98.3Very high97.1Very high8 Ų867.4 Ų67.45%0.05436%0.356CS..EExtended strand (participates in β ladder)trans-86.6141.8165.1-166.90000109.5Q25 C42 F53 W54Q25-C108 HydrophobicContact CB-CB 4.3Å; C42-C108 HydrophobicContact CB-CB 3.54Å; C42-C108 WeakPolarHBondContact CB-SG 3.4Å; C42-C108 WeakPolarHBondContact SG-CB 3.41Å; C42-C108 CovalentContact SG-SG 2.01Å; C42-C108 PolarHBondContact SG-SG 3.1Å; F53-C108 CarbonylContact O-C 3.58Å; F53-C108 WeakPolarHBondContact O-CA 3.33Å; W54-C108 HydrophobicContact CD2-CB 4.23Å; W54-C108 HydrophobicContact CE3-CB 4.16Å; W54-C108 HydrophobicContact CH2-CB 3.83Å; W54-C108 HydrophobicContact CZ2-CB 3.88Å; W54-C108 HydrophobicContact CZ3-CB 3.95Å
109A97.6Very high97Very high31 Ų3171.5 Ų71.526%0.25638%0.377SS..EExtended strand (participates in β ladder)trans-146159.9177.800000111.2L52 F53 Y55L52-A109 CarbonylContact C-O 3.56Å; L52-A109 WeakPolarHBondContact CA-O 3.39Å; F53-A109 HydrophobicContact CB-CB 4.5Å; F53-A109 PolarHBondContact N-O 2.96Å; F53-A109 PolarHBondContact O-N 3.37Å; Y55-A109 HydrophobicContact CD2-CB 4.37Å; Y55-A109 HydrophobicContact CE2-CB 4.17Å
110L95.6Very high96.9Very high37 Ų3770.3 Ų70.319%0.19438%0.375CS..EExtended strand (participates in β ladder)trans-129.4153.7174.976.290.5000110.4D21 S22 V23 T50 F51 L52D21-L110 HydrophobicContact CB-CD1 3.41Å; D21-L110 VanDerWaalsContact CB-CD1 3.41Å; D21-L110 HydrophobicContact CB-CD2 3.93Å; D21-L110 HydrophobicContact CB-CG 4.28Å; S22-L110 VanDerWaalsContact C-CD2 3.45Å; S22-L110 WeakPolarHBondContact O-CD2 3.45Å; V23-L110 HydrophobicContact CG1-CB 4.16Å; V23-L110 HydrophobicContact CG1-CD2 3.71Å; V23-L110 HydrophobicContact CG1-CG 4.24Å; T50-L110 HydrophobicContact CG2-CB 4.35Å; F51-L110 CarbonylContact O-C 3.54Å; F51-L110 VanDerWaalsContact O-CA 3.28Å; F51-L110 WeakPolarHBondContact O-CA 3.42Å; L52-L110 HydrophobicContact CD2-CB 3.76Å
111R90.2Very high96.9Very high233 Ų23365 Ų6588%0.87935%0.348SS*.  trans-138.30173.4-177.1179173.9150.81.5112.8T50 F51 F53T50-R111 WeakPolarHBondContact CA-O 3.21Å; T50-R111 WeakPolarHBondContact CB-O 3.18Å; T50-R111 VanDerWaalsContact OG1-C 3.22Å; T50-R111 PolarHBondContact OG1-N 3.13Å; T50-R111 PolarHBondContact OG1-O 3.36Å; F51-R111 PolarHBondContact N-O 3.31Å; F51-R111 PolarHBondContact O-N 3.3Å; F53-R111 HydrophobicContact CE2-CB 3.79Å; F53-R111 HydrophobicContact CZ-CB 4.49Å

Retrieved 111 of 111 residues in 82.6 ms (Link to these results)