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Peptidyl-prolyl cis-trans isomerase FKBP1A

Keeps in an inactive conformation TGFBR1, the TGF-beta type I serine/threonine kinase receptor, preventing TGF-beta receptor activation in absence of ligand. Recruits SMAD7 to ACVR1B which prevents the association of SMAD2 and SMAD3 with the activin receptor complex, thereby blocking the activin signal. May modulate the RYR1 calcium channel activity. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession P62942, Species HUMAN (Homo sapiens, Human), Gene FKBP1A, Length 108 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
1M72.4Confident95Very high174 Ų17477.3 Ų77.386%0.85744%0.444SS*.  0156.40-85.7-162.2-8300106.4S78 D80M1-S78 WeakPolarHBondContact O-CB 3.1Å; M1-S78 PolarHBondContact O-OG 2.89Å; M1-D80 PolarHBondContact N-OD1 2.75Å; M1-D80 VanDerWaalsContact O-OD1 3.1Å; M1-D80 VanDerWaalsContact O-OD2 3.08Å
2G93.8Very high95.2Very high30 Ų3076.7 Ų76.731%0.30944%0.439SS..  trans-95.7-135-175.400000113.1S78G2-S78 PolarHBondContact O-N 3.17Å; G2-S78 PolarHBondContact O-OG 2.8Å
3V97.2Very high95.3Very high23 Ų2374.6 Ų74.614%0.13944%0.444CS..EExtended strand (participates in β ladder)trans-99135.7164.356.20000110.3V5 E62 L75 T76 I77V3-V5 HydrophobicContact CG2-CG2 4.32Å; V3-E62 HydrophobicContact CG1-CB 3.82Å; V3-L75 HydrophobicContact CG2-CB 4.21Å; V3-L75 HydrophobicContact CG2-CD2 4.42Å; V3-T76 WeakPolarHBondContact CA-O 3.47Å; V3-I77 HydrophobicContact CB-CG1 4.32Å; V3-I77 HydrophobicContact CG2-CG1 3.9Å
4Q97.6Very high95.4Very high120 Ų12084.9 Ų84.956%0.56147%0.472SS*.EExtended strand (participates in β ladder)trans-105.9130167.7-63.2177.3-0.200109L75 T76Q4-L75 WeakPolarHBondContact O-CA 3.49Å; Q4-T76 PolarHBondContact N-O 3.45Å; Q4-T76 PolarHBondContact O-N 2.86Å
5V97.7Very high95.5Very high45 Ų4583.5 Ų83.527%0.27347%0.466SS..EExtended strand (participates in β ladder)trans-109112.2-179.2-172.90000109V3 Q66 A73 L75V3-V5 HydrophobicContact CG2-CG2 4.32Å; V5-Q66 HydrophobicContact CG2-CB 4.4Å; V5-A73 HydrophobicContact CG1-CB 4Å; V5-L75 HydrophobicContact CB-CD2 4.12Å; V5-L75 HydrophobicContact CG1-CD2 3.83Å; V5-L75 HydrophobicContact CG2-CD2 3.83Å
6E97.7Very high95.6Very high115 Ų11584.1 Ų84.154%0.53746%0.463SS..EExtended strand (participates in β ladder)trans-110.6121.1176.2-178.9-177.1-173.900109.2I8 A73 K74E6-I8 PolarHBondContact O-N 2.71Å; E6-A73 CarbonylContact O-C 3.46Å; E6-A73 WeakPolarHBondContact O-CA 3.42Å; E6-A73 WeakPolarHBondContact O-CB 3.36Å; E6-K74 HydrophobicContact CB-CB 4.28Å; E6-K74 PolarHBondContact N-O 3.41Å; E6-K74 PolarHBondContact O-N 2.9Å; E6-K74 IonicContact OE2-NZ 2.68Å
7T98.1Very high95.8Very high79 Ų7979.8 Ų79.849%0.48544%0.44SS..EExtended strand (participates in β ladder)trans-76.2123.8-177.2-61.70000110.9Q71T7-Q71 HydrophobicContact CG2-CG 4.31Å; T7-Q71 PolarHBondContact OG1-NE2 2.93Å
8I98.1Very high95.8Very high77 Ų7783.7 Ų83.740%0.39545%0.452SS..EExtended strand (participates in β ladder)trans-90.2-43.3172.2-62171.4000109.9E6 R72 K74E6-I8 PolarHBondContact O-N 2.71Å; I8-R72 WeakPolarHBondContact CA-O 3.45Å; I8-R72 HydrophobicContact CB-CB 4.44Å; I8-R72 HydrophobicContact CB-CG 4.21Å; I8-R72 WeakPolarHBondContact CB-O 3.1Å; I8-R72 HydrophobicContact CD1-CG 4.25Å; I8-R72 HydrophobicContact CG2-CG 4.41Å; I8-R72 PolarHBondContact N-O 3.3Å; I8-K74 HydrophobicContact CD1-CB 4.07Å; I8-K74 HydrophobicContact CG1-CB 4.29Å
9S97.9Very high95.8Very high53 Ų5390.6 Ų90.637%0.37147%0.47SS..EExtended strand (participates in β ladder)trans-144.9132.4176-580000109.3Q71 R72S9-Q71 WeakPolarHBondContact O-CA 3.45Å; S9-Q71 WeakPolarHBondContact O-CG 3.39Å; S9-R72 PolarHBondContact N-O 2.89Å; S9-R72 PolarHBondContact O-N 3.25Å
10P97.6Very high95.8Very high110 Ų11088.2 Ų88.271%0.71447%0.469SS*.  trans-66.9145.5-176.729.1-35.1000111.1
11G97.6Very high95.8Very high24 Ų2486.8 Ų86.825%0.24746%0.46CS..  trans-89.5-154.8166.800000111.4G13 S68 V69 Q71G11-G13 PolarHBondContact O-N 3.08Å; G11-S68 WeakPolarHBondContact CA-OG 3.38Å; G11-V69 CarbonylContact C-O 3.55Å; G11-V69 VanDerWaalsContact CA-O 3.3Å; G11-V69 WeakPolarHBondContact CA-O 3.37Å; G11-Q71 VanDerWaalsContact CA-N 3.31Å
12D97.1Very high97Very high70 Ų7080.1 Ų80.137%0.37443%0.429SS..  trans-71.9-13.7178.174.35.8000114.2R14 T15 S68 V69D12-R14 WeakPolarHBondContact O-CG 3.45Å; D12-R14 PolarHBondContact O-N 3.31Å; D12-R14 VanDerWaalsContact O-N 3.17Å; D12-R14 PolarHBondContact OD1-N 2.73Å; D12-T15 PolarHBondContact OD1-N 3.35Å; D12-T15 WeakPolarHBondContact OD2-CB 3.36Å; D12-T15 PolarHBondContact OD2-N 2.97Å; D12-T15 PolarHBondContact OD2-OG1 3.31Å; D12-S68 WeakPolarHBondContact OD1-CB 3.49Å; D12-V69 PolarHBondContact N-O 3.23Å
13G96.6Very high97.2Very high50 Ų5078.7 Ų78.752%0.51541%0.414SS..SBendtrans62.914.5-178.900000114.9G11 S68G11-G13 PolarHBondContact O-N 3.08Å; G13-S68 PolarHBondContact N-OG 3.33Å
14R96.6Very high97.3Very high219 Ų21977.8 Ų77.883%0.82641%0.409SS*.SBendtrans-132.7-38.8-172.7-66175.8-174.1-171.91.6112.7D12D12-R14 WeakPolarHBondContact O-CG 3.45Å; D12-R14 PolarHBondContact O-N 3.31Å; D12-R14 VanDerWaalsContact O-N 3.17Å; D12-R14 PolarHBondContact OD1-N 2.73Å
15T97Very high97.3Very high64 Ų6472.1 Ų72.139%0.39338%0.382SS..  trans-101.797.9-173.6-480000109.7D12 S68 V69 L107D12-T15 PolarHBondContact OD1-N 3.35Å; D12-T15 WeakPolarHBondContact OD2-CB 3.36Å; D12-T15 PolarHBondContact OD2-N 2.97Å; D12-T15 PolarHBondContact OD2-OG1 3.31Å; T15-S68 CarbonylContact O-C 3.55Å; T15-S68 VanDerWaalsContact O-CA 3.31Å; T15-S68 WeakPolarHBondContact O-CA 3.38Å; T15-V69 HydrophobicContact CG2-CB 4.49Å; T15-V69 HydrophobicContact CG2-CG2 3.75Å; T15-V69 PolarHBondContact O-N 2.92Å; T15-L107 HydrophobicContact CG2-CD1 3.91Å
16F97.5Very high97.4Very high92 Ų9271.4 Ų71.440%0.40438%0.376SS..  trans-102.6142.9178-62.6-89.8000111.1Q66 M67F16-Q66 WeakPolarHBondContact CE1-O 3.43Å; F16-M67 WeakPolarHBondContact CD1-O 3.45Å
17P97.6Very high97.4Very high11 Ų1166.8 Ų66.87%0.07135%0.353CS..  trans-55139.4174.3-24.231.1000113.4L51 V64 M67 L104 L107P17-L51 HydrophobicContact CB-CD2 3.73Å; P17-V64 HydrophobicContact CG-CG1 4.36Å; P17-V64 WeakPolarHBondContact CG-O 3.43Å; P17-M67 WeakPolarHBondContact CD-O 3.36Å; P17-L104 HydrophobicContact CG-CD2 3.69Å; P17-L107 HydrophobicContact CB-CD2 4.09Å; P17-L107 HydrophobicContact CG-CD2 3.9Å
18K96.3Very high97.4Very high151 Ų15164.1 Ų64.166%0.65734%0.337SS*.  trans-114.5153.7172.6-58.2179.8-176.7176.80110.6G20 Q21K18-G20 PolarHBondContact O-N 3.25Å; K18-Q21 HydrophobicContact CB-CG 4.22Å; K18-Q21 WeakPolarHBondContact O-CB 3.45Å; K18-Q21 PolarHBondContact O-N 3.34Å
19R95.4Very high97.4Very high214 Ų21460.4 Ų60.481%0.80832%0.318SS*.THydrogen-bonded Turntrans-54.2131.5176.5-65.2-178.170.9173.23.1110.2
20G95.5Very high97.4Very high43 Ų4360.5 Ų60.544%0.44331%0.313SS..THydrogen-bonded Turntrans88.8-10.3-177.200000115.3K18 L51K18-G20 PolarHBondContact O-N 3.25Å; G20-L51 PolarHBondContact N-O 2.93Å
21Q97Very high97.3Very high59 Ų5956.2 Ų56.228%0.27628%0.284SS..PPolyproline II helixtrans-78.8152.2173-65.1-171.4-68.700111.2K18 M50 L51K18-Q21 HydrophobicContact CB-CG 4.22Å; K18-Q21 WeakPolarHBondContact O-CB 3.45Å; K18-Q21 PolarHBondContact O-N 3.34Å; Q21-M50 WeakPolarHBondContact O-CA 3.48Å; Q21-L51 PolarHBondContact O-N 2.8Å
22T97.9Very high97Very high33 Ų3362 Ų6220%0.20231%0.305CS..EExtended strand (participates in β ladder)trans-90.6116.9174-60.30000109.5K48 F49 L107 E108T22-K48 HydrophobicContact CG2-CB 4.15Å; T22-K48 HydrophobicContact CG2-CD 4.43Å; T22-F49 CarbonylContact C-O 3.48Å; T22-F49 WeakPolarHBondContact CA-O 3.34Å; T22-L107 WeakPolarHBondContact O-CA 3.48Å; T22-E108 PolarHBondContact N-O 3.4Å; T22-E108 PolarHBondContact O-N 2.84Å
23C98.2Very high96.8Very high0 Ų064.6 Ų64.60%032%0.319CS..EExtended strand (participates in β ladder)trans-84.4126.2173.6-64.80000109.3V25 K48 F49 V64 L104C23-V25 HydrophobicContact CB-CG1 4.38Å; C23-K48 WeakPolarHBondContact O-CA 3.42Å; C23-F49 HydrophobicContact CB-CD1 4.06Å; C23-F49 HydrophobicContact CB-CE1 3.57Å; C23-F49 HydrophobicContact CB-CE2 4.14Å; C23-F49 HydrophobicContact CB-CZ 3.62Å; C23-F49 PolarHBondContact N-O 3.29Å; C23-F49 PolarHBondContact O-N 2.64Å; C23-V64 HydrophobicContact CB-CG1 4.48Å; C23-L104 HydrophobicContact CB-CD1 4.28Å
24V98.2Very high96.6Very high5 Ų564.5 Ų64.53%0.0332%0.318CS..EExtended strand (participates in β ladder)trans-106.8116.7172.6-172.50000108.5P46 K48 L105 K106 E108V24-P46 HydrophobicContact CG1-CB 3.65Å; V24-K48 HydrophobicContact CG1-CG 4.31Å; V24-K48 HydrophobicContact CG2-CD 4.26Å; V24-K48 HydrophobicContact CG2-CG 4.08Å; V24-L105 HydrophobicContact CG1-CD1 4.39Å; V24-L105 WeakPolarHBondContact O-CB 3.49Å; V24-L105 PolarHBondContact O-N 3.43Å; V24-K106 HydrophobicContact CB-CG 3.75Å; V24-K106 HydrophobicContact CG1-CG 4.35Å; V24-K106 HydrophobicContact CG2-CG 3.91Å; V24-K106 PolarHBondContact N-O 3.28Å; V24-K106 PolarHBondContact O-N 2.5Å; V24-E108 HydrophobicContact CG2-CG 4.07Å
25V98.3Very high96.5Very high0 Ų060.8 Ų60.80%031%0.308CS..EExtended strand (participates in β ladder)trans-131.6152.5-171.5-55.10000112.6C23 Y27 P46 F47 F49 W60 V102 E103 L104C23-V25 HydrophobicContact CB-CG1 4.38Å; V25-Y27 HydrophobicContact CG2-CD1 4.5Å; V25-P46 WeakPolarHBondContact O-CA 3.42Å; V25-F47 HydrophobicContact CG2-CB 4.23Å; V25-F47 HydrophobicContact CG2-CD1 4.25Å; V25-F47 PolarHBondContact N-O 2.84Å; V25-F47 PolarHBondContact O-N 3.24Å; V25-F49 HydrophobicContact CG1-CE1 4.11Å; V25-F49 HydrophobicContact CG2-CE1 4.19Å; V25-W60 HydrophobicContact CG2-CH2 3.93Å; V25-W60 HydrophobicContact CG2-CZ3 3.65Å; V25-V102 HydrophobicContact CB-CG1 4.26Å; V25-V102 HydrophobicContact CG1-CG1 4.37Å; V25-E103 CarbonylContact C-O 3.59Å; V25-E103 WeakPolarHBondContact CA-O 3.23Å; V25-E103 WeakPolarHBondContact CB-O 3.17Å; V25-L104 HydrophobicContact CG1-CD1 3.82Å
26H98.5Very high96.5Very high30 Ų3062.7 Ų62.714%0.13931%0.311CS..EExtended strand (participates in β ladder)trans-103.6143.8153.7-91.7-53.4000109.8S40 R41 V102 E103 L105H26-S40 WeakPolarHBondContact CA-OG 3.49Å; H26-S40 PolarHBondContact ND1-OG 2.96Å; H26-R41 HydrophobicContact CB-CG 4.02Å; H26-R41 VanDerWaalsContact CB-CZ 3.47Å; H26-V102 CarbonylContact O-C 3.59Å; H26-V102 WeakPolarHBondContact O-CA 3.36Å; H26-E103 PolarHBondContact N-O 3.42Å; H26-E103 PolarHBondContact O-N 3.19Å; H26-L105 HydrophobicContact CB-CD1 4.49Å
27Y98.2Very high96.4Very high18 Ų1860.2 Ų60.27%0.07130%0.3CS..EExtended strand (participates in β ladder)trans-146.4159.2175.274.1-81.9000113.7V25 D38 S39 S40 R43 F47 W60 F100 D101V25-Y27 HydrophobicContact CG2-CD1 4.5Å; Y27-D38 HydrophobicContact CE2-CB 4.18Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.36Å; Y27-D38 VanDerWaalsContact CZ-OD2 3.31Å; Y27-D38 PolarHBondContact OH-OD2 2.99Å; Y27-S39 WeakPolarHBondContact O-CA 3.25Å; Y27-S40 PolarHBondContact N-OG 3.4Å; Y27-S40 PolarHBondContact O-N 2.95Å; Y27-S40 PolarHBondContact O-OG 2.76Å; Y27-R43 PolarHBondContact OH-NH2 2.68Å; Y27-R43 VanDerWaalsContact OH-NH2 3.07Å; Y27-F47 HydrophobicContact CD1-CB 4.13Å; Y27-F47 HydrophobicContact CE1-CB 3.7Å; Y27-F47 HydrophobicContact CE1-CD1 4.35Å; Y27-F47 AromaticContact CE1-CG 3.99Å; Y27-F47 HydrophobicContact CE1-CG 3.99Å; Y27-W60 AromaticContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CH2 3.43Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CZ2 4.08Å; Y27-W60 HydrophobicContact CD1-CZ3 4.45Å; Y27-W60 HydrophobicContact CD2-CH2 4.08Å; Y27-W60 AromaticContact CD2-CZ2 3.85Å; Y27-W60 HydrophobicContact CD2-CZ2 3.85Å; Y27-W60 AromaticContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE2-CZ2 4.48Å; Y27-W60 AromaticContact CG-CH2 3.44Å; Y27-W60 HydrophobicContact CG-CH2 3.44Å; Y27-W60 VanDerWaalsContact CG-CH2 3.44Å; Y27-W60 AromaticContact CG-CZ2 3.61Å; Y27-W60 HydrophobicContact CG-CZ2 3.61Å; Y27-F100 HydrophobicContact CD2-CD1 4.03Å; Y27-F100 HydrophobicContact CD2-CE1 4.22Å; Y27-F100 HydrophobicContact CE2-CE1 4.45Å; Y27-D101 CarbonylContact C-O 3.45Å; Y27-D101 WeakPolarHBondContact CA-O 3.43Å
28T98.2Very high96.3Very high23 Ų2362 Ų6214%0.14131%0.308CS..EExtended strand (participates in β ladder)trans-130.1125.4162.8-58.90000108.7M30 K36 F100 D101T28-M30 HydrophobicContact CG2-CG 4.4Å; T28-K36 HydrophobicContact CG2-CD 3.71Å; T28-K36 HydrophobicContact CG2-CG 3.89Å; T28-F100 CarbonylContact O-C 3.59Å; T28-F100 WeakPolarHBondContact O-CA 3.37Å; T28-D101 PolarHBondContact N-O 2.86Å; T28-D101 PolarHBondContact O-N 3.41Å
29G97.9Very high96.3Very high0 Ų054.9 Ų54.90%028%0.278CS..EExtended strand (participates in β ladder)trans-103.1132.2176.900000112K36 F37 D38G29-K36 WeakPolarHBondContact O-CA 3.31Å; G29-F37 WeakPolarHBondContact O-CD1 3.08Å; G29-F37 PolarHBondContact O-N 3.11Å; G29-D38 PolarHBondContact N-O 2.81Å; G29-D38 PolarHBondContact O-N 3.04Å
30M97.4Very high96.4Very high55 Ų5544.7 Ų44.727%0.27124%0.24SC..EExtended strand (participates in β ladder)trans-130.6147.6179.8-60.8172-74.600111T28 K35 K36 F37 V99T28-M30 HydrophobicContact CG2-CG 4.4Å; M30-K35 WeakPolarHBondContact CA-O 3.34Å; M30-K36 HydrophobicContact CG-CB 4.32Å; M30-F37 VanDerWaalsContact C-CE1 3.42Å; M30-F37 WeakPolarHBondContact O-CE1 3.46Å; M30-V99 HydrophobicContact CE-CG1 4.21Å; M30-V99 PolarHBondContact N-O 2.93Å; M30-V99 PolarHBondContact O-N 2.89Å
31L95.9Very high96.4Very high20 Ų2046.1 Ų46.111%0.10523%0.231CC..EExtended strand (participates in β ladder)trans-73.9167.2165.4-61.1-179.4000110.1D33 G34 K35 F37 I92 A96 L98L31-D33 VanDerWaalsContact CB-OD1 3.29Å; L31-D33 WeakPolarHBondContact CB-OD1 3.38Å; L31-D33 PolarHBondContact O-N 3.17Å; L31-G34 WeakPolarHBondContact O-CA 3.21Å; L31-G34 PolarHBondContact O-N 2.66Å; L31-K35 HydrophobicContact CD1-CB 4.45Å; L31-K35 PolarHBondContact N-O 2.9Å; L31-F37 HydrophobicContact CD2-CD1 4.02Å; L31-F37 HydrophobicContact CD2-CE1 4.4Å; L31-F37 HydrophobicContact CG-CD1 4.13Å; L31-I92 HydrophobicContact CD2-CG2 4.47Å; L31-A96 HydrophobicContact CD2-CB 4.36Å; L31-L98 HydrophobicContact CD2-CD2 3.77Å
32E91.5Very high96.4Very high145 Ų14547.9 Ų47.968%0.67824%0.243SC*.THydrogen-bonded Turntrans-60.9-25.5179.7-157.9176.3116.600113G34 T97E32-G34 PolarHBondContact O-N 2.86Å; E32-T97 WeakPolarHBondContact OE2-CB 3.29Å; E32-T97 PolarHBondContact OE2-OG1 2.82Å
33D92Very high96.3Very high124 Ų12452.5 Ų52.566%0.66326%0.257SS*.THydrogen-bonded Turntrans-770.6173.368.62.4000114L31 K35L31-D33 VanDerWaalsContact CB-OD1 3.29Å; L31-D33 WeakPolarHBondContact CB-OD1 3.38Å; L31-D33 PolarHBondContact O-N 3.17Å; D33-K35 VanDerWaalsContact C-N 3.33Å; D33-K35 WeakPolarHBondContact OD1-CB 3.45Å; D33-K35 PolarHBondContact OD1-N 3.07Å
34G92.9Very high96.1Very high48 Ų4859.5 Ų59.550%0.49529%0.294SS..SBendtrans84.2-0.7-177.900000114.5L31 E32 K36L31-G34 WeakPolarHBondContact O-CA 3.21Å; L31-G34 PolarHBondContact O-N 2.66Å; E32-G34 PolarHBondContact O-N 2.86Å; G34-K36 PolarHBondContact O-N 2.99Å; G34-K36 VanDerWaalsContact O-N 3.13Å
35K94.8Very high96Very high141 Ų14166.6 Ų66.661%0.61332%0.324SS*.  trans-68.7112.8177.5-173.8178.4177.7-177.90110.2M30 L31 D33 F37M30-K35 WeakPolarHBondContact CA-O 3.34Å; L31-K35 HydrophobicContact CD1-CB 4.45Å; L31-K35 PolarHBondContact N-O 2.9Å; D33-K35 VanDerWaalsContact C-N 3.33Å; D33-K35 WeakPolarHBondContact OD1-CB 3.45Å; D33-K35 PolarHBondContact OD1-N 3.07Å; K35-F37 PolarHBondContact O-N 3.21Å
36K96.8Very high96Very high105 Ų10569 Ų6946%0.45734%0.34SS..EExtended strand (participates in β ladder)trans-62.3128.2170.4-176.3178.264.4174.30110.1T28 G29 M30 G34 D42T28-K36 HydrophobicContact CG2-CD 3.71Å; T28-K36 HydrophobicContact CG2-CG 3.89Å; G29-K36 WeakPolarHBondContact O-CA 3.31Å; M30-K36 HydrophobicContact CG-CB 4.32Å; G34-K36 PolarHBondContact O-N 2.99Å; G34-K36 VanDerWaalsContact O-N 3.13Å; K36-D42 WeakPolarHBondContact CE-OD2 3.3Å; K36-D42 IonicContact NZ-OD1 3.29Å; K36-D42 IonicContact NZ-OD2 3.36Å; K36-D42 PolarHBondContact NZ-OD2 2.62Å
37F95.6Very high96Very high40 Ų4071 Ų7118%0.17535%0.348CS..EExtended strand (participates in β ladder)trans-112.4-24176.364.4-102.3000112.9G29 M30 L31 K35 I91 I92 L98 F100G29-F37 WeakPolarHBondContact O-CD1 3.08Å; G29-F37 PolarHBondContact O-N 3.11Å; M30-F37 VanDerWaalsContact C-CE1 3.42Å; M30-F37 WeakPolarHBondContact O-CE1 3.46Å; L31-F37 HydrophobicContact CD2-CD1 4.02Å; L31-F37 HydrophobicContact CD2-CE1 4.4Å; L31-F37 HydrophobicContact CG-CD1 4.13Å; K35-F37 PolarHBondContact O-N 3.21Å; F37-I91 HydrophobicContact CB-CG2 3.73Å; F37-I91 HydrophobicContact CD2-CG2 4.13Å; F37-I91 HydrophobicContact CG-CG2 4.26Å; F37-I92 HydrophobicContact CD2-CD1 4.26Å; F37-I92 HydrophobicContact CD2-CG1 4.38Å; F37-I92 HydrophobicContact CE2-CD1 4.02Å; F37-I92 HydrophobicContact CG-CG1 4.49Å; F37-I92 HydrophobicContact CZ-CD1 4.28Å; F37-L98 HydrophobicContact CE1-CD2 3.87Å; F37-L98 HydrophobicContact CZ-CD1 4.18Å; F37-L98 HydrophobicContact CZ-CD2 4.26Å; F37-F100 HydrophobicContact CE2-CE1 4.15Å; F37-F100 HydrophobicContact CE2-CZ 4.2Å; F37-F100 AromaticContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE2 4.34Å; F37-F100 AromaticContact CZ-CZ 3.61Å; F37-F100 HydrophobicContact CZ-CZ 3.61Å
38D95.3Very high95.9Very high47 Ų4775.2 Ų75.225%0.25137%0.367SS..EExtended strand (participates in β ladder)trans-155.9151.5179.2-168.214.8000112Y27 G29 R43Y27-D38 HydrophobicContact CE2-CB 4.18Å; Y27-D38 WeakPolarHBondContact CE2-OD2 3.36Å; Y27-D38 VanDerWaalsContact CZ-OD2 3.31Å; Y27-D38 PolarHBondContact OH-OD2 2.99Å; G29-D38 PolarHBondContact N-O 2.81Å; G29-D38 PolarHBondContact O-N 3.04Å; D38-R43 IonicContact OD1-CZ 2.84Å; D38-R43 IonicContact OD1-NH1 3.17Å; D38-R43 PolarHBondContact OD1-NH1 2.79Å; D38-R43 IonicContact OD1-NH2 3.7Å; D38-R43 PolarHBondContact OD1-NH2 2.93Å; D38-R43 IonicContact OD2-NH2 3.36Å
39S97.4Very high95.9Very high3 Ų374.2 Ų74.22%0.02136%0.361CS..EExtended strand (participates in β ladder)trans-158123.9176.21700000111.2Y27 R41 D42Y27-S39 WeakPolarHBondContact O-CA 3.25Å; S39-R41 VanDerWaalsContact C-N 3.29Å; S39-R41 PolarHBondContact OG-N 2.88Å; S39-D42 WeakPolarHBondContact CB-OD1 3.16Å; S39-D42 WeakPolarHBondContact CB-OD2 3.04Å; S39-D42 PolarHBondContact OG-N 2.93Å; S39-D42 VanDerWaalsContact OG-N 3.11Å; S39-D42 PolarHBondContact OG-OD1 2.93Å
40S97.6Very high95.9Very high0 Ų077 Ų770%037%0.374CS..THydrogen-bonded Turntrans-71.9-25169.662.30000112.8H26 Y27 R43 N44 K45H26-S40 WeakPolarHBondContact CA-OG 3.49Å; H26-S40 PolarHBondContact ND1-OG 2.96Å; Y27-S40 PolarHBondContact N-OG 3.4Å; Y27-S40 PolarHBondContact O-N 2.95Å; Y27-S40 PolarHBondContact O-OG 2.76Å; S40-R43 PolarHBondContact O-N 3.47Å; S40-N44 PolarHBondContact O-N 2.96Å; S40-K45 PolarHBondContact O-N 3.2Å
41R95.8Very high95.9Very high72 Ų7274.7 Ų74.727%0.27236%0.363SS..THydrogen-bonded Turntrans-70.6-38.2179.5-60.7-174.6-172.2-80.82.5110.6H26 S39 R43 N44 E103H26-R41 HydrophobicContact CB-CG 4.02Å; H26-R41 VanDerWaalsContact CB-CZ 3.47Å; S39-R41 VanDerWaalsContact C-N 3.29Å; S39-R41 PolarHBondContact OG-N 2.88Å; R41-R43 PolarHBondContact O-N 2.82Å; R41-N44 PolarHBondContact O-N 3.37Å; R41-N44 PolarHBondContact O-OD1 2.86Å; R41-E103 IonicContact CZ-OE2 2.66Å; R41-E103 VanDerWaalsContact CZ-OE2 3.23Å; R41-E103 IonicContact NH1-OE2 2.73Å; R41-E103 PolarHBondContact NH1-OE2 2.76Å; R41-E103 VanDerWaalsContact NH2-CB 3.25Å; R41-E103 IonicContact NH2-OE2 3.68Å; R41-E103 PolarHBondContact NH2-OE2 3.24Å
42D96.2Very high95.9Very high96 Ų9675.1 Ų75.151%0.51337%0.373SS..THydrogen-bonded Turntrans-62.7-29.8176.4-62.711.8000111.4K36 S39K36-D42 WeakPolarHBondContact CE-OD2 3.3Å; K36-D42 IonicContact NZ-OD1 3.29Å; K36-D42 IonicContact NZ-OD2 3.36Å; K36-D42 PolarHBondContact NZ-OD2 2.62Å; S39-D42 WeakPolarHBondContact CB-OD1 3.16Å; S39-D42 WeakPolarHBondContact CB-OD2 3.04Å; S39-D42 PolarHBondContact OG-N 2.93Å; S39-D42 VanDerWaalsContact OG-N 3.11Å; S39-D42 PolarHBondContact OG-OD1 2.93Å
43R95.5Very high96Very high131 Ų13174.3 Ų74.349%0.49437%0.367SS..THydrogen-bonded Turntrans-86-3.9175.8-65-172.4-73.2-93.82.1114Y27 D38 S40 R41 K45Y27-R43 PolarHBondContact OH-NH2 2.68Å; Y27-R43 VanDerWaalsContact OH-NH2 3.07Å; D38-R43 IonicContact OD1-CZ 2.84Å; D38-R43 IonicContact OD1-NH1 3.17Å; D38-R43 PolarHBondContact OD1-NH1 2.79Å; D38-R43 IonicContact OD1-NH2 3.7Å; D38-R43 PolarHBondContact OD1-NH2 2.93Å; D38-R43 IonicContact OD2-NH2 3.36Å; S40-R43 PolarHBondContact O-N 3.47Å; R41-R43 PolarHBondContact O-N 2.82Å; R43-K45 PolarHBondContact O-N 2.65Å; R43-K45 VanDerWaalsContact O-N 3.08Å
44N94.5Very high96.1Very high146 Ų14676.8 Ų76.878%0.78137%0.374SS*.THydrogen-bonded Turntrans49.731.1-172.9-65.9-51.1000113.8S40 R41S40-N44 PolarHBondContact O-N 2.96Å; R41-N44 PolarHBondContact O-N 3.37Å; R41-N44 PolarHBondContact O-OD1 2.86Å
45K96.4Very high96.1Very high155 Ų15580 Ų8067%0.67438%0.376SS*.  trans-138.3116.5-176.9-174.6176.6177.6-178.80110S40 R43S40-K45 PolarHBondContact O-N 3.2Å; R43-K45 PolarHBondContact O-N 2.65Å; R43-K45 VanDerWaalsContact O-N 3.08Å
46P97.5Very high96.2Very high50 Ų5074.6 Ų74.633%0.32536%0.355SS..  trans-56143.8172.7-25.834.2000111.6V24 V25 L105V24-P46 HydrophobicContact CG1-CB 3.65Å; V25-P46 WeakPolarHBondContact O-CA 3.42Å; P46-L105 HydrophobicContact CB-CD1 3.93Å; P46-L105 HydrophobicContact CG-CD1 3.9Å
47F98Very high96.2Very high72 Ų7270.8 Ų70.832%0.31634%0.34SS..EExtended strand (participates in β ladder)trans-89.2140.2172.9-177.9-105.8000109.6V25 Y27 F49 V56 W60V25-F47 HydrophobicContact CG2-CB 4.23Å; V25-F47 HydrophobicContact CG2-CD1 4.25Å; V25-F47 PolarHBondContact N-O 2.84Å; V25-F47 PolarHBondContact O-N 3.24Å; Y27-F47 HydrophobicContact CD1-CB 4.13Å; Y27-F47 HydrophobicContact CE1-CB 3.7Å; Y27-F47 HydrophobicContact CE1-CD1 4.35Å; Y27-F47 AromaticContact CE1-CG 3.99Å; Y27-F47 HydrophobicContact CE1-CG 3.99Å; F47-F49 AromaticContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CE1-CB 3.82Å; F47-F49 AromaticContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CG 4.17Å; F47-F49 HydrophobicContact CZ-CB 4.35Å; F47-V56 HydrophobicContact CE1-CG1 3.69Å; F47-V56 HydrophobicContact CZ-CG1 4.12Å; F47-W60 AromaticContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CE1-CZ3 4.3Å
48K97.5Very high96.2Very high107 Ų10775.1 Ų75.147%0.46536%0.355SS..EExtended strand (participates in β ladder)trans-121135.4179.3-61.6-166.8172.3-162.80108.9T22 C23 V24 E108T22-K48 HydrophobicContact CG2-CB 4.15Å; T22-K48 HydrophobicContact CG2-CD 4.43Å; C23-K48 WeakPolarHBondContact O-CA 3.42Å; V24-K48 HydrophobicContact CG1-CG 4.31Å; V24-K48 HydrophobicContact CG2-CD 4.26Å; V24-K48 HydrophobicContact CG2-CG 4.08Å; K48-E108 IonicContact NZ-OE1 2.89Å; K48-E108 PolarHBondContact NZ-OE1 3.17Å; K48-E108 IonicContact NZ-OE2 2.71Å; K48-E108 PolarHBondContact NZ-OE2 3.33Å
49F97.8Very high96.3Very high2 Ų272.9 Ų72.91%0.00934%0.343CS..EExtended strand (participates in β ladder)trans-149.3154171.970.1-83000110T22 C23 V25 F47 L51 E55 V56 W60 V64T22-F49 CarbonylContact C-O 3.48Å; T22-F49 WeakPolarHBondContact CA-O 3.34Å; C23-F49 HydrophobicContact CB-CD1 4.06Å; C23-F49 HydrophobicContact CB-CE1 3.57Å; C23-F49 HydrophobicContact CB-CE2 4.14Å; C23-F49 HydrophobicContact CB-CZ 3.62Å; C23-F49 PolarHBondContact N-O 3.29Å; C23-F49 PolarHBondContact O-N 2.64Å; V25-F49 HydrophobicContact CG1-CE1 4.11Å; V25-F49 HydrophobicContact CG2-CE1 4.19Å; F47-F49 AromaticContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CD1-CD1 3.96Å; F47-F49 HydrophobicContact CE1-CB 3.82Å; F47-F49 AromaticContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CD1 3.84Å; F47-F49 HydrophobicContact CE1-CG 4.17Å; F47-F49 HydrophobicContact CZ-CB 4.35Å; F49-L51 HydrophobicContact CE2-CD1 4.16Å; F49-E55 WeakPolarHBondContact CA-OE2 3.45Å; F49-E55 HydrophobicContact CB-CB 4.42Å; F49-V56 HydrophobicContact CB-CG1 3.82Å; F49-V56 HydrophobicContact CD1-CG1 4.27Å; F49-V56 HydrophobicContact CD2-CG1 4.04Å; F49-V56 HydrophobicContact CD2-CG2 3.72Å; F49-V56 HydrophobicContact CE2-CG2 3.84Å; F49-V56 HydrophobicContact CG-CG1 3.79Å; F49-V56 HydrophobicContact CG-CG2 4.32Å; F49-W60 HydrophobicContact CD1-CE3 4.28Å; F49-W60 HydrophobicContact CD1-CZ3 4.23Å; F49-W60 AromaticContact CE1-CE3 3.75Å; F49-W60 HydrophobicContact CE1-CE3 3.75Å; F49-W60 AromaticContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CZ-CE3 4.09Å; F49-V64 HydrophobicContact CZ-CB 4.06Å; F49-V64 HydrophobicContact CZ-CG1 3.94Å; F49-V64 HydrophobicContact CZ-CG2 4.09Å
50M97.7Very high96.4Very high58 Ų5873.2 Ų73.229%0.28634%0.343SS..EExtended strand (participates in β ladder)trans-91.9125175.8-170.4177.8-61.800111Q21 G52 K53 E55Q21-M50 WeakPolarHBondContact O-CA 3.48Å; M50-G52 PolarHBondContact O-N 2.92Å; M50-K53 HydrophobicContact CB-CB 4.2Å; M50-K53 HydrophobicContact CB-CG 3.82Å; M50-K53 HydrophobicContact CG-CB 4.48Å; M50-K53 HydrophobicContact CG-CG 3.63Å; M50-K53 PolarHBondContact O-N 2.82Å; M50-K53 HydrophobicContact SD-CD 4.1Å; M50-K53 WeakPolarHBondContact SD-CE 3.43Å; M50-K53 HydrophobicContact SD-CG 3.43Å; M50-K53 WeakPolarHBondContact SD-CG 3.48Å; M50-E55 PolarHBondContact N-OE2 3.45Å
51L97.3Very high96.3Very high7 Ų774.4 Ų74.44%0.03735%0.349CS..THydrogen-bonded Turntrans-68.3132.2179.6-16876.8000111.3P17 G20 Q21 F49 E61 A65P17-L51 HydrophobicContact CB-CD2 3.73Å; G20-L51 PolarHBondContact N-O 2.93Å; Q21-L51 PolarHBondContact O-N 2.8Å; F49-L51 HydrophobicContact CE2-CD1 4.16Å; L51-E61 WeakPolarHBondContact CD1-O 3.32Å; L51-E61 WeakPolarHBondContact CD1-OE2 3.34Å; L51-A65 HydrophobicContact CD1-CB 4.3Å; L51-A65 HydrophobicContact CD2-CB 4.07Å
52G95.6Very high96.3Very high29 Ų2974.3 Ų74.330%0.29935%0.352SS..THydrogen-bonded Turntrans81.414.9178.400000114.1M50 E61M50-G52 PolarHBondContact O-N 2.92Å; G52-E61 WeakPolarHBondContact CA-OE2 3.39Å; G52-E61 PolarHBondContact N-OE2 3.13Å
53K95Very high96.4Very high128 Ų12869.8 Ų69.856%0.55733%0.327SS*.THydrogen-bonded Turntrans-105.6-0.3175.4-69.7-62.6-171.8175.20114.1M50 E55M50-K53 HydrophobicContact CB-CB 4.2Å; M50-K53 HydrophobicContact CB-CG 3.82Å; M50-K53 HydrophobicContact CG-CB 4.48Å; M50-K53 HydrophobicContact CG-CG 3.63Å; M50-K53 PolarHBondContact O-N 2.82Å; M50-K53 HydrophobicContact SD-CD 4.1Å; M50-K53 WeakPolarHBondContact SD-CE 3.43Å; M50-K53 HydrophobicContact SD-CG 3.43Å; M50-K53 WeakPolarHBondContact SD-CG 3.48Å; K53-E55 HydrophobicContact CB-CG 3.96Å; K53-E55 PolarHBondContact O-N 3.42Å
54Q93.4Very high96.5Very high175 Ų17563.5 Ų63.582%0.81830%0.304SS*.THydrogen-bonded Turntrans59.932.4-179.8-54.8178.3-38.300112.1V56 E61Q54-V56 VanDerWaalsContact C-N 3.25Å; Q54-E61 WeakPolarHBondContact CA-OE1 3.37Å; Q54-E61 PolarHBondContact N-OE1 3.41Å
55E93.6Very high96.6Very high116 Ų11658.2 Ų58.254%0.54228%0.28SS..SBendtrans-77.5-17.3174.3-66.9-177.3166.800112F49 M50 K53F49-E55 WeakPolarHBondContact CA-OE2 3.45Å; F49-E55 HydrophobicContact CB-CB 4.42Å; M50-E55 PolarHBondContact N-OE2 3.45Å; K53-E55 HydrophobicContact CB-CG 3.96Å; K53-E55 PolarHBondContact O-N 3.42Å
56V96.1Very high96.7Very high27 Ų2756 Ų5616%0.16427%0.272CS..SBendtrans-129.6167.8-179.6-63.70000110.3F47 F49 Q54 W60 E61F47-V56 HydrophobicContact CE1-CG1 3.69Å; F47-V56 HydrophobicContact CZ-CG1 4.12Å; F49-V56 HydrophobicContact CB-CG1 3.82Å; F49-V56 HydrophobicContact CD1-CG1 4.27Å; F49-V56 HydrophobicContact CD2-CG1 4.04Å; F49-V56 HydrophobicContact CD2-CG2 3.72Å; F49-V56 HydrophobicContact CE2-CG2 3.84Å; F49-V56 HydrophobicContact CG-CG1 3.79Å; F49-V56 HydrophobicContact CG-CG2 4.32Å; Q54-V56 VanDerWaalsContact C-N 3.25Å; V56-W60 HydrophobicContact CB-CB 4.04Å; V56-W60 HydrophobicContact CB-CE3 4.47Å; V56-W60 HydrophobicContact CG1-CE3 4.27Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; V56-E61 HydrophobicContact CG2-CG 3.96Å
57I96.5Very high96.7Very high26 Ų2653.6 Ų53.613%0.13326%0.257CS..  trans-58.2150.6175.860.5173.6000111.6G59 W60 E61 I77 A82 Y83 L98 F100I57-G59 PolarHBondContact O-N 2.82Å; I57-G59 VanDerWaalsContact O-N 3.16Å; I57-W60 HydrophobicContact CG1-CB 4.15Å; I57-W60 HydrophobicContact CG1-CG 4.04Å; I57-W60 WeakPolarHBondContact O-CB 3.45Å; I57-W60 PolarHBondContact O-N 3.02Å; I57-E61 PolarHBondContact O-N 3.32Å; I57-I77 HydrophobicContact CD1-CD1 3.88Å; I57-A82 HydrophobicContact CD1-CB 4.12Å; I57-Y83 HydrophobicContact CG2-CD2 4.35Å; I57-Y83 HydrophobicContact CG2-CE1 4.27Å; I57-Y83 HydrophobicContact CG2-CE2 3.87Å; I57-L98 HydrophobicContact CD1-CD1 4.34Å; I57-F100 HydrophobicContact CD1-CE2 3.83Å; I57-F100 HydrophobicContact CD1-CZ 4.08Å
58R96.6Very high96.7Very high130 Ų13050.3 Ų50.349%0.49124%0.243SC..Hα-helixtrans-56.3-36.9-175.6-173.4179.6176-178.3-4.9113.3W60 E61 E62 Y81R58-W60 PolarHBondContact O-N 2.51Å; R58-E61 WeakPolarHBondContact O-CB 3Å; R58-E61 PolarHBondContact O-N 2.93Å; R58-E62 IonicContact CZ-OE1 3.32Å; R58-E62 IonicContact NE-OE1 2.78Å; R58-E62 PolarHBondContact NE-OE1 2.85Å; R58-E62 IonicContact NH2-OE1 2.97Å; R58-E62 PolarHBondContact NH2-OE1 2.82Å; R58-E62 PolarHBondContact O-N 2.9Å; R58-Y81 HydrophobicContact CB-CD1 4.12Å; R58-Y81 HydrophobicContact CB-CG 4.43Å; R58-Y81 HydrophobicContact CG-CD1 3.62Å; R58-Y81 HydrophobicContact CG-CE1 3.92Å; R58-Y81 HydrophobicContact CG-CG 4.31Å; R58-Y81 VanDerWaalsContact CZ-CZ 3.4Å; R58-Y81 VanDerWaalsContact CZ-OH 3.24Å; R58-Y81 PolarHBondContact N-O 2.91Å; R58-Y81 PolarHBondContact NH2-OH 2.8Å
59G97.5Very high96.7Very high0 Ų046.8 Ų46.80%023%0.23CC..Hα-helixtrans-63.7-27.7177.900000113.4I57 G63 Y81I57-G59 PolarHBondContact O-N 2.82Å; I57-G59 VanDerWaalsContact O-N 3.16Å; G59-G63 WeakPolarHBondContact O-CA 3.35Å; G59-G63 PolarHBondContact O-N 3.45Å; G59-Y81 PolarHBondContact N-O 3.33Å
60W97.6Very high96.8Very high10 Ų1048.6 Ų48.64%0.03825%0.25CC..Hα-helixtrans-75.6-44.7171.7-87.851.1000112.1V25 Y27 F47 F49 V56 I57 R58 E62 G63 V64 F100 V102V25-W60 HydrophobicContact CG2-CH2 3.93Å; V25-W60 HydrophobicContact CG2-CZ3 3.65Å; Y27-W60 AromaticContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CH2 3.43Å; Y27-W60 VanDerWaalsContact CD1-CH2 3.43Å; Y27-W60 HydrophobicContact CD1-CZ2 4.08Å; Y27-W60 HydrophobicContact CD1-CZ3 4.45Å; Y27-W60 HydrophobicContact CD2-CH2 4.08Å; Y27-W60 AromaticContact CD2-CZ2 3.85Å; Y27-W60 HydrophobicContact CD2-CZ2 3.85Å; Y27-W60 AromaticContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE1-CH2 3.99Å; Y27-W60 HydrophobicContact CE2-CZ2 4.48Å; Y27-W60 AromaticContact CG-CH2 3.44Å; Y27-W60 HydrophobicContact CG-CH2 3.44Å; Y27-W60 VanDerWaalsContact CG-CH2 3.44Å; Y27-W60 AromaticContact CG-CZ2 3.61Å; Y27-W60 HydrophobicContact CG-CZ2 3.61Å; F47-W60 AromaticContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CD1-CZ3 3.99Å; F47-W60 HydrophobicContact CE1-CZ3 4.3Å; F49-W60 HydrophobicContact CD1-CE3 4.28Å; F49-W60 HydrophobicContact CD1-CZ3 4.23Å; F49-W60 AromaticContact CE1-CE3 3.75Å; F49-W60 HydrophobicContact CE1-CE3 3.75Å; F49-W60 AromaticContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CE1-CZ3 3.84Å; F49-W60 HydrophobicContact CZ-CE3 4.09Å; V56-W60 HydrophobicContact CB-CB 4.04Å; V56-W60 HydrophobicContact CB-CE3 4.47Å; V56-W60 HydrophobicContact CG1-CE3 4.27Å; V56-W60 HydrophobicContact CG2-CB 3.6Å; I57-W60 HydrophobicContact CG1-CB 4.15Å; I57-W60 HydrophobicContact CG1-CG 4.04Å; I57-W60 WeakPolarHBondContact O-CB 3.45Å; I57-W60 PolarHBondContact O-N 3.02Å; R58-W60 PolarHBondContact O-N 2.51Å; W60-E62 PolarHBondContact O-N 2.88Å; W60-G63 PolarHBondContact O-N 3.15Å; W60-V64 HydrophobicContact CE3-CG2 4.33Å; W60-V64 VanDerWaalsContact O-CB 3.29Å; W60-V64 WeakPolarHBondContact O-CB 3.08Å; W60-V64 WeakPolarHBondContact O-CG2 3.41Å; W60-V64 PolarHBondContact O-N 2.95Å; W60-F100 AromaticContact CE2-CD1 3.93Å; W60-F100 AromaticContact CZ2-CD1 3.71Å; W60-F100 HydrophobicContact CZ2-CD1 3.71Å; W60-F100 AromaticContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CG 4.33Å; W60-F100 AromaticContact NE1-CD1 3.52Å; W60-F100 AromaticContact NE1-CD2 3.55Å; W60-F100 AromaticContact NE1-CE1 3.6Å; W60-F100 AromaticContact NE1-CE2 3.63Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.65Å; W60-V102 HydrophobicContact CZ2-CG2 4.02Å
61E96.2Very high96.8Very high25 Ų2546.6 Ų46.612%0.11724%0.239CC..Hα-helixtrans-54.1-42.8175.5-69.1-74.4-173.800111.4L51 G52 Q54 V56 I57 R58 A65L51-E61 WeakPolarHBondContact CD1-O 3.32Å; L51-E61 WeakPolarHBondContact CD1-OE2 3.34Å; G52-E61 WeakPolarHBondContact CA-OE2 3.39Å; G52-E61 PolarHBondContact N-OE2 3.13Å; Q54-E61 WeakPolarHBondContact CA-OE1 3.37Å; Q54-E61 PolarHBondContact N-OE1 3.41Å; V56-E61 HydrophobicContact CG2-CG 3.96Å; I57-E61 PolarHBondContact O-N 3.32Å; R58-E61 WeakPolarHBondContact O-CB 3Å; R58-E61 PolarHBondContact O-N 2.93Å; E61-A65 VanDerWaalsContact O-CB 3.29Å; E61-A65 WeakPolarHBondContact O-CB 3.42Å
62E96.7Very high96.9Very high71 Ų7150.5 Ų50.533%0.33225%0.254SS..Hα-helixtrans-86.3-36-179.7-65.9-173.8-157.400113.4V3 R58 W60 Q66 Y81V3-E62 HydrophobicContact CG1-CB 3.82Å; R58-E62 IonicContact CZ-OE1 3.32Å; R58-E62 IonicContact NE-OE1 2.78Å; R58-E62 PolarHBondContact NE-OE1 2.85Å; R58-E62 IonicContact NH2-OE1 2.97Å; R58-E62 PolarHBondContact NH2-OE1 2.82Å; R58-E62 PolarHBondContact O-N 2.9Å; W60-E62 PolarHBondContact O-N 2.88Å; E62-Q66 WeakPolarHBondContact O-CG 3.45Å; E62-Q66 PolarHBondContact O-NE2 2.79Å; E62-Y81 WeakPolarHBondContact OE1-CE1 3.38Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.19Å
63G97.5Very high97Very high0 Ų049.1 Ų49.10%024%0.239CC..Hα-helixtrans-74.5-46.6-176.900000112.6G59 W60 A65 Q66G59-G63 WeakPolarHBondContact O-CA 3.35Å; G59-G63 PolarHBondContact O-N 3.45Å; W60-G63 PolarHBondContact O-N 3.15Å; G63-A65 VanDerWaalsContact C-N 3.31Å; G63-A65 PolarHBondContact O-N 3.41Å; G63-Q66 WeakPolarHBondContact O-CB 3.36Å; G63-Q66 PolarHBondContact O-N 2.96Å
64V97.8Very high97.1Very high0 Ų046.7 Ų46.70%023%0.229CC..Hα-helixtrans-69-32.5-179.9-179.50000111P17 C23 F49 W60 Q66 M67 L75 V102 L104P17-V64 HydrophobicContact CG-CG1 4.36Å; P17-V64 WeakPolarHBondContact CG-O 3.43Å; C23-V64 HydrophobicContact CB-CG1 4.48Å; F49-V64 HydrophobicContact CZ-CB 4.06Å; F49-V64 HydrophobicContact CZ-CG1 3.94Å; F49-V64 HydrophobicContact CZ-CG2 4.09Å; W60-V64 HydrophobicContact CE3-CG2 4.33Å; W60-V64 VanDerWaalsContact O-CB 3.29Å; W60-V64 WeakPolarHBondContact O-CB 3.08Å; W60-V64 WeakPolarHBondContact O-CG2 3.41Å; W60-V64 PolarHBondContact O-N 2.95Å; V64-Q66 PolarHBondContact O-N 2.75Å; V64-Q66 VanDerWaalsContact O-N 3.15Å; V64-M67 HydrophobicContact CG2-SD 4.44Å; V64-M67 WeakPolarHBondContact O-CB 3.44Å; V64-M67 PolarHBondContact O-N 2.83Å; V64-L75 HydrophobicContact CG2-CD1 4.28Å; V64-V102 HydrophobicContact CG2-CG1 4.31Å; V64-L104 HydrophobicContact CG1-CD1 4.39Å
65A97.4Very high97.4Very high35 Ų3538.3 Ų38.329%0.28919%0.19SC..THydrogen-bonded Turntrans-60.2-22.9174.200000113.8L51 E61 G63L51-A65 HydrophobicContact CD1-CB 4.3Å; L51-A65 HydrophobicContact CD2-CB 4.07Å; E61-A65 VanDerWaalsContact O-CB 3.29Å; E61-A65 WeakPolarHBondContact O-CB 3.42Å; G63-A65 VanDerWaalsContact C-N 3.31Å; G63-A65 PolarHBondContact O-N 3.41Å
66Q96.6Very high97.6Very high107 Ų10734.4 Ų34.450%0.517%0.174SC..THydrogen-bonded Turntrans-88.4-8.6176-65.417167.500113V5 F16 E62 G63 V64V5-Q66 HydrophobicContact CG2-CB 4.4Å; F16-Q66 WeakPolarHBondContact CE1-O 3.43Å; E62-Q66 WeakPolarHBondContact O-CG 3.45Å; E62-Q66 PolarHBondContact O-NE2 2.79Å; G63-Q66 WeakPolarHBondContact O-CB 3.36Å; G63-Q66 PolarHBondContact O-N 2.96Å; V64-Q66 PolarHBondContact O-N 2.75Å; V64-Q66 VanDerWaalsContact O-N 3.15Å
67M98.1Very high97.7Very high0 Ų033.1 Ų33.10%017%0.166CC..PPolyproline II helixtrans-87.1145.5179.9-63.9175.264.800111.1F16 P17 V64 Q71 A73 V102 L104F16-M67 WeakPolarHBondContact CD1-O 3.45Å; P17-M67 WeakPolarHBondContact CD-O 3.36Å; V64-M67 HydrophobicContact CG2-SD 4.44Å; V64-M67 WeakPolarHBondContact O-CB 3.44Å; V64-M67 PolarHBondContact O-N 2.83Å; M67-Q71 VanDerWaalsContact CA-OE1 3.25Å; M67-Q71 HydrophobicContact CB-CB 4.46Å; M67-Q71 HydrophobicContact CE-CB 4.26Å; M67-Q71 HydrophobicContact CE-CG 4.37Å; M67-Q71 WeakPolarHBondContact CE-O 3.48Å; M67-A73 HydrophobicContact CE-CB 3.86Å; M67-A73 HydrophobicContact CG-CB 4.32Å; M67-A73 HydrophobicContact SD-CB 4.06Å; M67-V102 HydrophobicContact CE-CB 4.36Å; M67-V102 HydrophobicContact CE-CG1 4.25Å; M67-V102 WeakPolarHBondContact CE-O 3.49Å; M67-V102 HydrophobicContact SD-CB 4.31Å; M67-V102 HydrophobicContact SD-CG1 4.16Å; M67-L104 HydrophobicContact CB-CB 4.49Å; M67-L104 HydrophobicContact CB-CD2 4.21Å; M67-L104 HydrophobicContact CE-CB 4.11Å
68S98.3Very high97.7Very high4 Ų432.3 Ų32.33%0.02816%0.163CC..PPolyproline II helixtrans-93.7155170.356.50000111.4G11 D12 G13 T15 G70 Q71G11-S68 WeakPolarHBondContact CA-OG 3.38Å; D12-S68 WeakPolarHBondContact OD1-CB 3.49Å; G13-S68 PolarHBondContact N-OG 3.33Å; T15-S68 CarbonylContact O-C 3.55Å; T15-S68 VanDerWaalsContact O-CA 3.31Å; T15-S68 WeakPolarHBondContact O-CA 3.38Å; S68-G70 PolarHBondContact O-N 3.03Å; S68-Q71 WeakPolarHBondContact O-CB 3.29Å; S68-Q71 PolarHBondContact O-N 3.16Å; S68-Q71 PolarHBondContact OG-OE1 2.72Å
69V98.3Very high97.7Very high33 Ų3327.5 Ų27.520%0.215%0.148CC..THydrogen-bonded Turntrans-57.6134177.5173.10000110.3G11 D12 T15 Q71 L104 L107G11-V69 CarbonylContact C-O 3.55Å; G11-V69 VanDerWaalsContact CA-O 3.3Å; G11-V69 WeakPolarHBondContact CA-O 3.37Å; D12-V69 PolarHBondContact N-O 3.23Å; T15-V69 HydrophobicContact CG2-CB 4.49Å; T15-V69 HydrophobicContact CG2-CG2 3.75Å; T15-V69 PolarHBondContact O-N 2.92Å; V69-Q71 VanDerWaalsContact C-N 3.29Å; V69-L104 HydrophobicContact CG2-CD2 4.33Å; V69-L107 HydrophobicContact CG2-CD1 3.92Å; V69-L107 HydrophobicContact CG2-CG 3.74Å
70G98.2Very high97.7Very high40 Ų4032.1 Ų32.141%0.41217%0.173SC..THydrogen-bonded Turntrans84.6-8.6-173.500000114.6S68 L104S68-G70 PolarHBondContact O-N 3.03Å; G70-L104 WeakPolarHBondContact CA-O 3.02Å; G70-L104 PolarHBondContact N-O 2.87Å
71Q98.5Very high97.7Very high15 Ų1533.6 Ų33.67%0.0718%0.179CC..  trans-73.3139-178.9-171.1174.9-10.400111.1T7 S9 G11 M67 S68 V69 E103 L104T7-Q71 HydrophobicContact CG2-CG 4.31Å; T7-Q71 PolarHBondContact OG1-NE2 2.93Å; S9-Q71 WeakPolarHBondContact O-CA 3.45Å; S9-Q71 WeakPolarHBondContact O-CG 3.39Å; G11-Q71 VanDerWaalsContact CA-N 3.31Å; M67-Q71 VanDerWaalsContact CA-OE1 3.25Å; M67-Q71 HydrophobicContact CB-CB 4.46Å; M67-Q71 HydrophobicContact CE-CB 4.26Å; M67-Q71 HydrophobicContact CE-CG 4.37Å; M67-Q71 WeakPolarHBondContact CE-O 3.48Å; S68-Q71 WeakPolarHBondContact O-CB 3.29Å; S68-Q71 PolarHBondContact O-N 3.16Å; S68-Q71 PolarHBondContact OG-OE1 2.72Å; V69-Q71 VanDerWaalsContact C-N 3.29Å; Q71-E103 WeakPolarHBondContact O-CA 3.16Å; Q71-L104 PolarHBondContact O-N 3.45Å
72R98.5Very high97.7Very high89 Ų8933.3 Ų33.334%0.33618%0.181SC..EExtended strand (participates in β ladder)trans-110.4128164.4-172.2178.9173.3-166.5-2.1109.3I8 S9 D101 V102 E103I8-R72 WeakPolarHBondContact CA-O 3.45Å; I8-R72 HydrophobicContact CB-CB 4.44Å; I8-R72 HydrophobicContact CB-CG 4.21Å; I8-R72 WeakPolarHBondContact CB-O 3.1Å; I8-R72 HydrophobicContact CD1-CG 4.25Å; I8-R72 HydrophobicContact CG2-CG 4.41Å; I8-R72 PolarHBondContact N-O 3.3Å; S9-R72 PolarHBondContact N-O 2.89Å; S9-R72 PolarHBondContact O-N 3.25Å; R72-D101 WeakPolarHBondContact CG-OD1 3.48Å; R72-D101 IonicContact CZ-OD1 2.82Å; R72-D101 IonicContact CZ-OD2 3.6Å; R72-D101 IonicContact NE-OD1 3.7Å; R72-D101 PolarHBondContact NE-OD1 2.83Å; R72-D101 IonicContact NE-OD2 3.23Å; R72-D101 PolarHBondContact NE-OD2 3.01Å; R72-D101 IonicContact NH2-OD1 3.82Å; R72-D101 IonicContact NH2-OD2 2.65Å; R72-D101 PolarHBondContact NH2-OD2 3.21Å; R72-V102 CarbonylContact C-O 3.54Å; R72-V102 VanDerWaalsContact CA-O 3.25Å; R72-V102 WeakPolarHBondContact CA-O 3.29Å; R72-E103 HydrophobicContact CB-CB 4.34Å; R72-E103 HydrophobicContact CB-CG 4.37Å; R72-E103 HydrophobicContact CG-CB 4.25Å
73A98.4Very high97.6Very high0 Ų033.8 Ų33.80%018%0.18CC..EExtended strand (participates in β ladder)trans-139.3149.6-176.700000111.3V5 E6 M67 L75 V102V5-A73 HydrophobicContact CG1-CB 4Å; E6-A73 CarbonylContact O-C 3.46Å; E6-A73 WeakPolarHBondContact O-CA 3.42Å; E6-A73 WeakPolarHBondContact O-CB 3.36Å; M67-A73 HydrophobicContact CE-CB 3.86Å; M67-A73 HydrophobicContact CG-CB 4.32Å; M67-A73 HydrophobicContact SD-CB 4.06Å; A73-L75 HydrophobicContact CB-CD2 4.44Å; A73-V102 PolarHBondContact N-O 3.1Å; A73-V102 PolarHBondContact O-N 3.05Å
74K98.2Very high97.5Very high77 Ų7734.9 Ų34.934%0.33519%0.191SC..EExtended strand (participates in β ladder)trans-89.1122.9166.1-179.6-178.6168.2-162.80108.7E6 I8 V99 F100E6-K74 HydrophobicContact CB-CB 4.28Å; E6-K74 PolarHBondContact N-O 3.41Å; E6-K74 PolarHBondContact O-N 2.9Å; E6-K74 IonicContact OE2-NZ 2.68Å; I8-K74 HydrophobicContact CD1-CB 4.07Å; I8-K74 HydrophobicContact CG1-CB 4.29Å; K74-V99 HydrophobicContact CD-CG1 4.12Å; K74-V99 VanDerWaalsContact CE-CG1 3.47Å; K74-V99 HydrophobicContact CG-CG1 3.83Å; K74-F100 CarbonylContact C-O 3.46Å; K74-F100 VanDerWaalsContact CA-O 3.24Å; K74-F100 WeakPolarHBondContact CA-O 3.45Å
75L98.2Very high97.4Very high0 Ų037.7 Ų37.70%021%0.214CC..EExtended strand (participates in β ladder)trans-104.3114.2173.8-51-174.1000109.2V3 Q4 V5 V64 A73 I77 V99 F100 V102V3-L75 HydrophobicContact CG2-CB 4.21Å; V3-L75 HydrophobicContact CG2-CD2 4.42Å; Q4-L75 WeakPolarHBondContact O-CA 3.49Å; V5-L75 HydrophobicContact CB-CD2 4.12Å; V5-L75 HydrophobicContact CG1-CD2 3.83Å; V5-L75 HydrophobicContact CG2-CD2 3.83Å; V64-L75 HydrophobicContact CG2-CD1 4.28Å; A73-L75 HydrophobicContact CB-CD2 4.44Å; L75-I77 HydrophobicContact CB-CD1 4.29Å; L75-I77 HydrophobicContact CB-CG1 4.18Å; L75-V99 CarbonylContact O-C 3.57Å; L75-V99 WeakPolarHBondContact O-CA 3.08Å; L75-F100 HydrophobicContact CB-CB 4.26Å; L75-F100 PolarHBondContact N-O 2.99Å; L75-F100 PolarHBondContact O-N 2.88Å; L75-V102 HydrophobicContact CD1-CB 4.37Å; L75-V102 HydrophobicContact CD1-CG2 3.75Å; L75-V102 HydrophobicContact CG-CG2 4.03Å
76T98Very high97.3Very high34 Ų3441.6 Ų41.621%0.20924%0.235CC..EExtended strand (participates in β ladder)trans-97113.6169.7-54.10000108V3 Q4 T97V3-T76 WeakPolarHBondContact CA-O 3.47Å; Q4-T76 PolarHBondContact N-O 3.45Å; Q4-T76 PolarHBondContact O-N 2.86Å; T76-T97 HydrophobicContact CG2-CG2 3.85Å
77I98.1Very high97.2Very high0 Ų036.9 Ų36.90%022%0.215CC..EExtended strand (participates in β ladder)trans-116.7122-170.8-53.9174.8000108.8V3 I57 L75 A82 T97 L98 F100V3-I77 HydrophobicContact CB-CG1 4.32Å; V3-I77 HydrophobicContact CG2-CG1 3.9Å; I57-I77 HydrophobicContact CD1-CD1 3.88Å; L75-I77 HydrophobicContact CB-CD1 4.29Å; L75-I77 HydrophobicContact CB-CG1 4.18Å; I77-A82 HydrophobicContact CG2-CB 3.98Å; I77-T97 WeakPolarHBondContact O-CA 3.37Å; I77-T97 WeakPolarHBondContact O-CG2 3.43Å; I77-L98 PolarHBondContact N-O 3.22Å; I77-L98 PolarHBondContact O-N 2.9Å; I77-F100 HydrophobicContact CD1-CD2 3.66Å; I77-F100 HydrophobicContact CD1-CE2 3.86Å; I77-F100 HydrophobicContact CG1-CD2 4.43Å
78S97.5Very high97Very high9 Ų940.8 Ų40.86%0.06323%0.233CC..  trans-62.6159.6173.166.30000112.6M1 G2 D80 Y81 A82M1-S78 WeakPolarHBondContact O-CB 3.1Å; M1-S78 PolarHBondContact O-OG 2.89Å; G2-S78 PolarHBondContact O-N 3.17Å; G2-S78 PolarHBondContact O-OG 2.8Å; S78-D80 VanDerWaalsContact C-N 3.26Å; S78-D80 WeakPolarHBondContact CB-OD1 3.35Å; S78-D80 PolarHBondContact O-N 2.9Å; S78-D80 PolarHBondContact OG-OD1 2.98Å; S78-Y81 PolarHBondContact O-N 2.92Å; S78-Y81 VanDerWaalsContact O-N 3.1Å; S78-Y81 PolarHBondContact OG-N 2.83Å; S78-A82 WeakPolarHBondContact O-CB 3.4Å; S78-A82 PolarHBondContact O-N 3.2Å; S78-A82 VanDerWaalsContact O-N 3.15Å
79P97.1Very high96.6Very high29 Ų2945.8 Ų45.819%0.18827%0.265CS..G310 helixtrans-58.5-36.1176.521.8-33.6000113.4Y81 A82 Y83 G84P79-Y81 PolarHBondContact O-N 2.84Å; P79-A82 CarbonylContact O-C 3.53Å; P79-A82 PolarHBondContact O-N 2.86Å; P79-A82 VanDerWaalsContact O-N 3.07Å; P79-Y83 PolarHBondContact O-N 2.82Å; P79-G84 VanDerWaalsContact O-CA 3.23Å; P79-G84 WeakPolarHBondContact O-CA 3.24Å; P79-G84 PolarHBondContact O-N 3.25Å
80D96.3Very high96.3Very high97 Ų9748.6 Ų48.652%0.51930%0.301SS..G310 helixtrans-67.8-16.8-18056.1-64.7000114M1 S78M1-D80 PolarHBondContact N-OD1 2.75Å; M1-D80 VanDerWaalsContact O-OD1 3.1Å; M1-D80 VanDerWaalsContact O-OD2 3.08Å; S78-D80 VanDerWaalsContact C-N 3.26Å; S78-D80 WeakPolarHBondContact CB-OD1 3.35Å; S78-D80 PolarHBondContact O-N 2.9Å; S78-D80 PolarHBondContact OG-OD1 2.98Å
81Y97.3Very high96Very high40 Ų4050.9 Ų50.916%0.15730%0.303CS..G310 helixtrans-108.44.3174-79.4-121.3000112.6R58 G59 E62 S78 P79R58-Y81 HydrophobicContact CB-CD1 4.12Å; R58-Y81 HydrophobicContact CB-CG 4.43Å; R58-Y81 HydrophobicContact CG-CD1 3.62Å; R58-Y81 HydrophobicContact CG-CE1 3.92Å; R58-Y81 HydrophobicContact CG-CG 4.31Å; R58-Y81 VanDerWaalsContact CZ-CZ 3.4Å; R58-Y81 VanDerWaalsContact CZ-OH 3.24Å; R58-Y81 PolarHBondContact N-O 2.91Å; R58-Y81 PolarHBondContact NH2-OH 2.8Å; G59-Y81 PolarHBondContact N-O 3.33Å; E62-Y81 WeakPolarHBondContact OE1-CE1 3.38Å; E62-Y81 WeakPolarHBondContact OE2-CE1 3.19Å; S78-Y81 PolarHBondContact O-N 2.92Å; S78-Y81 VanDerWaalsContact O-N 3.1Å; S78-Y81 PolarHBondContact OG-N 2.83Å; P79-Y81 PolarHBondContact O-N 2.84Å
82A96.3Very high95.8Very high19 Ų1950.6 Ų50.616%0.15730%0.302CS..THydrogen-bonded Turntrans-119.2-114.1179.200000110.9I57 I77 S78 P79 L98I57-A82 HydrophobicContact CD1-CB 4.12Å; I77-A82 HydrophobicContact CG2-CB 3.98Å; S78-A82 WeakPolarHBondContact O-CB 3.4Å; S78-A82 PolarHBondContact O-N 3.2Å; S78-A82 VanDerWaalsContact O-N 3.15Å; P79-A82 CarbonylContact O-C 3.53Å; P79-A82 PolarHBondContact O-N 2.86Å; P79-A82 VanDerWaalsContact O-N 3.07Å; A82-L98 HydrophobicContact CB-CD1 3.78Å; A82-L98 HydrophobicContact CB-CG 4.12Å
83Y96.1Very high95.7Very high82 Ų8249.4 Ų49.432%0.32231%0.305SS..THydrogen-bonded Turntrans-107.25.1-174.7-63.7-91.4000113.8I57 P79 G87 H88 I92 L98I57-Y83 HydrophobicContact CG2-CD2 4.35Å; I57-Y83 HydrophobicContact CG2-CE1 4.27Å; I57-Y83 HydrophobicContact CG2-CE2 3.87Å; P79-Y83 PolarHBondContact O-N 2.82Å; Y83-G87 PolarHBondContact O-N 3.07Å; Y83-H88 HydrophobicContact CD1-CB 3.86Å; Y83-H88 HydrophobicContact CE1-CB 4Å; Y83-H88 AromaticContact CE1-ND1 3.71Å; Y83-H88 HydrophobicContact CG-CB 4.33Å; Y83-I92 HydrophobicContact CD2-CD1 3.43Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.43Å; Y83-I92 HydrophobicContact CD2-CG2 4.13Å; Y83-I92 HydrophobicContact CE1-CD1 4.4Å; Y83-I92 HydrophobicContact CE2-CD1 3.13Å; Y83-I92 HydrophobicContact CG-CD1 4.19Å; Y83-I92 HydrophobicContact CG-CG2 4.48Å; Y83-L98 HydrophobicContact CD2-CD1 3.73Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å
84G95.1Very high95.6Very high22 Ų2253.2 Ų53.223%0.22733%0.33CS..THydrogen-bonded Turntrans57.9-151172.800000114.6P79 T86 H95P79-G84 VanDerWaalsContact O-CA 3.23Å; P79-G84 WeakPolarHBondContact O-CA 3.24Å; P79-G84 PolarHBondContact O-N 3.25Å; G84-T86 PolarHBondContact O-N 3.5Å; G84-H95 PolarHBondContact O-N 2.89Å
85A95.6Very high95.4Very high59 Ų5955.6 Ų55.649%0.48834%0.342SS..THydrogen-bonded Turntrans-69.2-21.6178.800000113.2P94 H95A85-P94 WeakPolarHBondContact O-CB 3.38Å; A85-P94 WeakPolarHBondContact O-CG 3.34Å; A85-H95 WeakPolarHBondContact CB-CE1 3.34Å; A85-H95 WeakPolarHBondContact CB-NE2 3.5Å
86T94.6Very high95.4Very high118 Ų11856.3 Ų56.372%0.72435%0.348SS*.THydrogen-bonded Turntrans-77.9-36.9-179.7-52.20000111.5G84G84-T86 PolarHBondContact O-N 3.5Å
87G94.4Very high95.3Very high7 Ų756.4 Ų56.47%0.07235%0.349CS..  trans68.1-160.6-168.900000112Y83 I92Y83-G87 PolarHBondContact O-N 3.07Å; G87-I92 CarbonylContact C-O 3.59Å; G87-I92 WeakPolarHBondContact CA-O 3.36Å
88H93.1Very high95.3Very high82 Ų8256.4 Ų56.438%0.3835%0.349SS..BIsolated β-bridgetrans-124.7113.7172.6-16483.4000108.7Y83 G90 I91 I92Y83-H88 HydrophobicContact CD1-CB 3.86Å; Y83-H88 HydrophobicContact CE1-CB 4Å; Y83-H88 AromaticContact CE1-ND1 3.71Å; Y83-H88 HydrophobicContact CG-CB 4.33Å; H88-G90 PolarHBondContact O-N 2.85Å; H88-I91 PolarHBondContact O-N 3.3Å; H88-I92 HydrophobicContact CB-CB 3.79Å; H88-I92 HydrophobicContact CB-CD1 4.1Å; H88-I92 HydrophobicContact CB-CG1 4.08Å; H88-I92 PolarHBondContact N-O 2.78Å; H88-I92 PolarHBondContact O-N 3.15Å; H88-I92 VanDerWaalsContact O-O 3.12Å
89P91.3Very high95.3Very high110 Ų11057 Ų5771%0.71435%0.352SS*.THydrogen-bonded Turntrans-48126.5-171-30.335.1000113.5I91P89-I91 PolarHBondContact O-N 2.97Å
90G90.7Very high95.4Very high92 Ų9256 Ų5695%0.94834%0.344SS*.THydrogen-bonded Turntrans77.1-8.2177.100000116.4H88H88-G90 PolarHBondContact O-N 2.85Å
91I93.1Very high95.5Very high88 Ų8852.5 Ų52.545%0.45133%0.326SS..THydrogen-bonded Turntrans-126-50.1-173.9-56.3-179.7000111.6F37 H88 P89F37-I91 HydrophobicContact CB-CG2 3.73Å; F37-I91 HydrophobicContact CD2-CG2 4.13Å; F37-I91 HydrophobicContact CG-CG2 4.26Å; H88-I91 PolarHBondContact O-N 3.3Å; P89-I91 PolarHBondContact O-N 2.97Å
92I94.9Very high95.5Very high9 Ų950.6 Ų50.65%0.04632%0.319CS..BIsolated β-bridgetrans-122119.3-173.7-57.9174.3000108.9L31 F37 Y83 G87 H88 A96 L98L31-I92 HydrophobicContact CD2-CG2 4.47Å; F37-I92 HydrophobicContact CD2-CD1 4.26Å; F37-I92 HydrophobicContact CD2-CG1 4.38Å; F37-I92 HydrophobicContact CE2-CD1 4.02Å; F37-I92 HydrophobicContact CG-CG1 4.49Å; F37-I92 HydrophobicContact CZ-CD1 4.28Å; Y83-I92 HydrophobicContact CD2-CD1 3.43Å; Y83-I92 VanDerWaalsContact CD2-CD1 3.43Å; Y83-I92 HydrophobicContact CD2-CG2 4.13Å; Y83-I92 HydrophobicContact CE1-CD1 4.4Å; Y83-I92 HydrophobicContact CE2-CD1 3.13Å; Y83-I92 HydrophobicContact CG-CD1 4.19Å; Y83-I92 HydrophobicContact CG-CG2 4.48Å; G87-I92 CarbonylContact C-O 3.59Å; G87-I92 WeakPolarHBondContact CA-O 3.36Å; H88-I92 HydrophobicContact CB-CB 3.79Å; H88-I92 HydrophobicContact CB-CD1 4.1Å; H88-I92 HydrophobicContact CB-CG1 4.08Å; H88-I92 PolarHBondContact N-O 2.78Å; H88-I92 PolarHBondContact O-N 3.15Å; H88-I92 VanDerWaalsContact O-O 3.12Å; I92-A96 HydrophobicContact CG2-CB 3.82Å; I92-L98 HydrophobicContact CD1-CD1 4.1Å; I92-L98 HydrophobicContact CD1-CD2 4.44Å; I92-L98 HydrophobicContact CG2-CD2 3.87Å
93P95.3Very high95.6Very high64 Ų6452.2 Ų52.242%0.41632%0.323SS..  trans-70.7160.1179.725.7-28000112.2A96P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 WeakPolarHBondContact O-CB 3.38Å; P93-A96 PolarHBondContact O-N 3.25Å
94P96.3Very high95.7Very high80 Ų8048.3 Ų48.352%0.51931%0.308SS..THydrogen-bonded Turntrans-46.5139.8166.2-34.841.3000113.2A85 A96A85-P94 WeakPolarHBondContact O-CB 3.38Å; A85-P94 WeakPolarHBondContact O-CG 3.34Å; P94-A96 PolarHBondContact O-N 3.1Å; P94-A96 VanDerWaalsContact O-N 3.1Å
95H95.4Very high95.9Very high126 Ų12650 Ų5058%0.58331%0.311SS*.THydrogen-bonded Turntrans58.920.2174.4-54.4-78.2000115.2G84 A85 T97G84-H95 PolarHBondContact O-N 2.89Å; A85-H95 WeakPolarHBondContact CB-CE1 3.34Å; A85-H95 WeakPolarHBondContact CB-NE2 3.5Å; H95-T97 PolarHBondContact O-N 3.3Å
96A96.4Very high96Very high16 Ų1652 Ų5213%0.13231%0.309CS..  trans-69.1129178.700000112.6L31 I92 P93 P94 L98L31-A96 HydrophobicContact CD2-CB 4.36Å; I92-A96 HydrophobicContact CG2-CB 3.82Å; P93-A96 HydrophobicContact CG-CB 4.02Å; P93-A96 WeakPolarHBondContact O-CB 3.38Å; P93-A96 PolarHBondContact O-N 3.25Å; P94-A96 PolarHBondContact O-N 3.1Å; P94-A96 VanDerWaalsContact O-N 3.1Å; A96-L98 HydrophobicContact CB-CD2 4.13Å
97T97Very high96.1Very high35 Ų3548.1 Ų48.122%0.21528%0.283CS..  trans-71.6134.8156.2-48.30000108.6E32 T76 I77 H95E32-T97 WeakPolarHBondContact OE2-CB 3.29Å; E32-T97 PolarHBondContact OE2-OG1 2.82Å; T76-T97 HydrophobicContact CG2-CG2 3.85Å; I77-T97 WeakPolarHBondContact O-CA 3.37Å; I77-T97 WeakPolarHBondContact O-CG2 3.43Å; H95-T97 PolarHBondContact O-N 3.3Å
98L97.7Very high96.1Very high0 Ų053.3 Ų53.30%031%0.306CS..EExtended strand (participates in β ladder)trans-111.2142.9177-55.9-174.9000110.8L31 F37 I57 I77 A82 Y83 I92 A96 F100L31-L98 HydrophobicContact CD2-CD2 3.77Å; F37-L98 HydrophobicContact CE1-CD2 3.87Å; F37-L98 HydrophobicContact CZ-CD1 4.18Å; F37-L98 HydrophobicContact CZ-CD2 4.26Å; I57-L98 HydrophobicContact CD1-CD1 4.34Å; I77-L98 PolarHBondContact N-O 3.22Å; I77-L98 PolarHBondContact O-N 2.9Å; A82-L98 HydrophobicContact CB-CD1 3.78Å; A82-L98 HydrophobicContact CB-CG 4.12Å; Y83-L98 HydrophobicContact CD2-CD1 3.73Å; Y83-L98 HydrophobicContact CE2-CD1 3.7Å; I92-L98 HydrophobicContact CD1-CD1 4.1Å; I92-L98 HydrophobicContact CD1-CD2 4.44Å; I92-L98 HydrophobicContact CG2-CD2 3.87Å; A96-L98 HydrophobicContact CB-CD2 4.13Å; L98-F100 HydrophobicContact CB-CD2 4.09Å; L98-F100 HydrophobicContact CB-CE2 3.56Å; L98-F100 HydrophobicContact CB-CZ 4.41Å; L98-F100 HydrophobicContact CD1-CE2 3.68Å; L98-F100 HydrophobicContact CD1-CZ 3.9Å; L98-F100 HydrophobicContact CG-CE2 4.3Å
99V98Very high96.3Very high22 Ų2251.9 Ų51.913%0.13330%0.302CS..EExtended strand (participates in β ladder)trans-116.6119.6173-179.80000108M30 K74 L75M30-V99 HydrophobicContact CE-CG1 4.21Å; M30-V99 PolarHBondContact N-O 2.93Å; M30-V99 PolarHBondContact O-N 2.89Å; K74-V99 HydrophobicContact CD-CG1 4.12Å; K74-V99 VanDerWaalsContact CE-CG1 3.47Å; K74-V99 HydrophobicContact CG-CG1 3.83Å; L75-V99 CarbonylContact O-C 3.57Å; L75-V99 WeakPolarHBondContact O-CA 3.08Å
100F98.5Very high96.5Very high7 Ų748.8 Ų48.83%0.03128%0.281CS..EExtended strand (participates in β ladder)trans-112.1134.9174.6-68-93.6000110.7Y27 T28 F37 I57 W60 K74 L75 I77 L98 V102Y27-F100 HydrophobicContact CD2-CD1 4.03Å; Y27-F100 HydrophobicContact CD2-CE1 4.22Å; Y27-F100 HydrophobicContact CE2-CE1 4.45Å; T28-F100 CarbonylContact O-C 3.59Å; T28-F100 WeakPolarHBondContact O-CA 3.37Å; F37-F100 HydrophobicContact CE2-CE1 4.15Å; F37-F100 HydrophobicContact CE2-CZ 4.2Å; F37-F100 AromaticContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE1 3.75Å; F37-F100 HydrophobicContact CZ-CE2 4.34Å; F37-F100 AromaticContact CZ-CZ 3.61Å; F37-F100 HydrophobicContact CZ-CZ 3.61Å; I57-F100 HydrophobicContact CD1-CE2 3.83Å; I57-F100 HydrophobicContact CD1-CZ 4.08Å; W60-F100 AromaticContact CE2-CD1 3.93Å; W60-F100 AromaticContact CZ2-CD1 3.71Å; W60-F100 HydrophobicContact CZ2-CD1 3.71Å; W60-F100 AromaticContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CE1 3.99Å; W60-F100 HydrophobicContact CZ2-CG 4.33Å; W60-F100 AromaticContact NE1-CD1 3.52Å; W60-F100 AromaticContact NE1-CD2 3.55Å; W60-F100 AromaticContact NE1-CE1 3.6Å; W60-F100 AromaticContact NE1-CE2 3.63Å; W60-F100 AromaticContact NE1-CG 3.47Å; W60-F100 AromaticContact NE1-CZ 3.65Å; K74-F100 CarbonylContact C-O 3.46Å; K74-F100 VanDerWaalsContact CA-O 3.24Å; K74-F100 WeakPolarHBondContact CA-O 3.45Å; L75-F100 HydrophobicContact CB-CB 4.26Å; L75-F100 PolarHBondContact N-O 2.99Å; L75-F100 PolarHBondContact O-N 2.88Å; I77-F100 HydrophobicContact CD1-CD2 3.66Å; I77-F100 HydrophobicContact CD1-CE2 3.86Å; I77-F100 HydrophobicContact CG1-CD2 4.43Å; L98-F100 HydrophobicContact CB-CD2 4.09Å; L98-F100 HydrophobicContact CB-CE2 3.56Å; L98-F100 HydrophobicContact CB-CZ 4.41Å; L98-F100 HydrophobicContact CD1-CE2 3.68Å; L98-F100 HydrophobicContact CD1-CZ 3.9Å; L98-F100 HydrophobicContact CG-CE2 4.3Å; F100-V102 HydrophobicContact CB-CG2 3.66Å
101D98.1Very high96.9Very high25 Ų2546.4 Ų46.413%0.13424%0.243CC..EExtended strand (participates in β ladder)trans-94.9110.7161178.6-20.5000106.9Y27 T28 R72Y27-D101 CarbonylContact C-O 3.45Å; Y27-D101 WeakPolarHBondContact CA-O 3.43Å; T28-D101 PolarHBondContact N-O 2.86Å; T28-D101 PolarHBondContact O-N 3.41Å; R72-D101 WeakPolarHBondContact CG-OD1 3.48Å; R72-D101 IonicContact CZ-OD1 2.82Å; R72-D101 IonicContact CZ-OD2 3.6Å; R72-D101 IonicContact NE-OD1 3.7Å; R72-D101 PolarHBondContact NE-OD1 2.83Å; R72-D101 IonicContact NE-OD2 3.23Å; R72-D101 PolarHBondContact NE-OD2 3.01Å; R72-D101 IonicContact NH2-OD1 3.82Å; R72-D101 IonicContact NH2-OD2 2.65Å; R72-D101 PolarHBondContact NH2-OD2 3.21Å
102V98.5Very high97.1Very high0 Ų044 Ų440%023%0.231CC..EExtended strand (participates in β ladder)trans-119.5136.5-174.1-174.40000109.7V25 H26 W60 V64 M67 R72 A73 L75 F100V25-V102 HydrophobicContact CB-CG1 4.26Å; V25-V102 HydrophobicContact CG1-CG1 4.37Å; H26-V102 CarbonylContact O-C 3.59Å; H26-V102 WeakPolarHBondContact O-CA 3.36Å; W60-V102 HydrophobicContact CZ2-CG2 4.02Å; V64-V102 HydrophobicContact CG2-CG1 4.31Å; M67-V102 HydrophobicContact CE-CB 4.36Å; M67-V102 HydrophobicContact CE-CG1 4.25Å; M67-V102 WeakPolarHBondContact CE-O 3.49Å; M67-V102 HydrophobicContact SD-CB 4.31Å; M67-V102 HydrophobicContact SD-CG1 4.16Å; R72-V102 CarbonylContact C-O 3.54Å; R72-V102 VanDerWaalsContact CA-O 3.25Å; R72-V102 WeakPolarHBondContact CA-O 3.29Å; A73-V102 PolarHBondContact N-O 3.1Å; A73-V102 PolarHBondContact O-N 3.05Å; L75-V102 HydrophobicContact CD1-CB 4.37Å; L75-V102 HydrophobicContact CD1-CG2 3.75Å; L75-V102 HydrophobicContact CG-CG2 4.03Å; F100-V102 HydrophobicContact CB-CG2 3.66Å
103E98.5Very high97.2Very high53 Ų5346.2 Ų46.225%0.24824%0.243CC..EExtended strand (participates in β ladder)trans-122.5119.2172.3-176.1-177.4-163.900109.1V25 H26 R41 Q71 R72 L105V25-E103 CarbonylContact C-O 3.59Å; V25-E103 WeakPolarHBondContact CA-O 3.23Å; V25-E103 WeakPolarHBondContact CB-O 3.17Å; H26-E103 PolarHBondContact N-O 3.42Å; H26-E103 PolarHBondContact O-N 3.19Å; R41-E103 IonicContact CZ-OE2 2.66Å; R41-E103 VanDerWaalsContact CZ-OE2 3.23Å; R41-E103 IonicContact NH1-OE2 2.73Å; R41-E103 PolarHBondContact NH1-OE2 2.76Å; R41-E103 VanDerWaalsContact NH2-CB 3.25Å; R41-E103 IonicContact NH2-OE2 3.68Å; R41-E103 PolarHBondContact NH2-OE2 3.24Å; Q71-E103 WeakPolarHBondContact O-CA 3.16Å; R72-E103 HydrophobicContact CB-CB 4.34Å; R72-E103 HydrophobicContact CB-CG 4.37Å; R72-E103 HydrophobicContact CG-CB 4.25Å; E103-L105 HydrophobicContact CG-CD2 3.82Å; E103-L105 PolarHBondContact O-N 3.47Å
104L98.4Very high97.4Very high0 Ų045 Ų450%023%0.231CC..EExtended strand (participates in β ladder)trans-84.6104.3176.217959.2000109.4P17 C23 V25 V64 M67 V69 G70 Q71 L107P17-L104 HydrophobicContact CG-CD2 3.69Å; C23-L104 HydrophobicContact CB-CD1 4.28Å; V25-L104 HydrophobicContact CG1-CD1 3.82Å; V64-L104 HydrophobicContact CG1-CD1 4.39Å; M67-L104 HydrophobicContact CB-CB 4.49Å; M67-L104 HydrophobicContact CB-CD2 4.21Å; M67-L104 HydrophobicContact CE-CB 4.11Å; V69-L104 HydrophobicContact CG2-CD2 4.33Å; G70-L104 WeakPolarHBondContact CA-O 3.02Å; G70-L104 PolarHBondContact N-O 2.87Å; Q71-L104 PolarHBondContact O-N 3.45Å; L104-L107 HydrophobicContact CD1-CD2 4.03Å; L104-L107 HydrophobicContact CD2-CD2 4.39Å
105L98Very high97.4Very high58 Ų5842.5 Ų42.530%0.30421%0.211SC..EExtended strand (participates in β ladder)trans-79-47.5-172.9-55.3174000111.7V24 H26 P46 E103V24-L105 HydrophobicContact CG1-CD1 4.39Å; V24-L105 WeakPolarHBondContact O-CB 3.49Å; V24-L105 PolarHBondContact O-N 3.43Å; H26-L105 HydrophobicContact CB-CD1 4.49Å; P46-L105 HydrophobicContact CB-CD1 3.93Å; P46-L105 HydrophobicContact CG-CD1 3.9Å; E103-L105 HydrophobicContact CG-CD2 3.82Å; E103-L105 PolarHBondContact O-N 3.47Å
106K97.3Very high97.6Very high100 Ų10036.1 Ų36.144%0.43518%0.182SC..EExtended strand (participates in β ladder)trans-165.3170-179.262.7175-171.1161.60111.8V24 E108V24-K106 HydrophobicContact CB-CG 3.75Å; V24-K106 HydrophobicContact CG1-CG 4.35Å; V24-K106 HydrophobicContact CG2-CG 3.91Å; V24-K106 PolarHBondContact N-O 3.28Å; V24-K106 PolarHBondContact O-N 2.5Å; K106-E108 WeakPolarHBondContact CE-OE1 3.34Å; K106-E108 IonicContact NZ-OE1 2.64Å; K106-E108 PolarHBondContact NZ-OE1 2.9Å
107L97.3Very high97.7Very high36 Ų3637.8 Ų37.819%0.18819%0.186CC..EExtended strand (participates in β ladder)trans-114.3142.1170.9-55.3176.3000109.8T15 P17 T22 V69 L104T15-L107 HydrophobicContact CG2-CD1 3.91Å; P17-L107 HydrophobicContact CB-CD2 4.09Å; P17-L107 HydrophobicContact CG-CD2 3.9Å; T22-L107 WeakPolarHBondContact O-CA 3.48Å; V69-L107 HydrophobicContact CG2-CD1 3.92Å; V69-L107 HydrophobicContact CG2-CG 3.74Å; L104-L107 HydrophobicContact CD1-CD2 4.03Å; L104-L107 HydrophobicContact CD2-CD2 4.39Å
108E95.1Very high97.8Very high117 Ų11738 Ų3855%0.54718%0.184SC..  trans-118.70171.8-57.6174.9168.200110.5T22 V24 K48 K106T22-E108 PolarHBondContact N-O 3.4Å; T22-E108 PolarHBondContact O-N 2.84Å; V24-E108 HydrophobicContact CG2-CG 4.07Å; K48-E108 IonicContact NZ-OE1 2.89Å; K48-E108 PolarHBondContact NZ-OE1 3.17Å; K48-E108 IonicContact NZ-OE2 2.71Å; K48-E108 PolarHBondContact NZ-OE2 3.33Å; K106-E108 WeakPolarHBondContact CE-OE1 3.34Å; K106-E108 IonicContact NZ-OE1 2.64Å; K106-E108 PolarHBondContact NZ-OE1 2.9Å

Retrieved 108 of 108 residues in 63.6 ms (Link to these results)

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