Q1X6L4_SCHMA Loading...

Venom allergen-like protein 4

AlphaFold DB , UniProt , Accession Q1X6L4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 181 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M58.4Low62.4Low228 Ų228123.8 Ų123.8100%1.12364%0.643SS**  05.60-93.8-178.2-9400115.4
2F58Low62.5Low185 Ų185125.5 Ų125.581%0.81164%0.642SS**  trans-92.2-7.8-174.8-97.5-92.4000117.3
3K54.7Low62.6Low185 Ų185123.5 Ų123.580%0.80463%0.633SS**Hα-helixtrans-83.3-21.2-173-72.2-172.2175.6-1770115.4
4I60.3Low62.6Low140 Ų140124.9 Ų124.972%0.71863%0.632SS**Hα-helixtrans-79-31.9-173.8-64.3167.4000111.9S8I4-S8 PolarHBondContact O-N 3.04Å
5V61.7Low62.5Low95 Ų95122.1 Ų122.158%0.57662%0.624SS**Hα-helixtrans-68.7-40.1-177.8-1780000111.6S8 C9V5-S8 PolarHBondContact O-N 3.48Å; V5-C9 PolarHBondContact O-N 3.24Å; V5-C9 PolarHBondContact O-SG 3.14Å
6L62.9Low62.4Low117 Ų117118.1 Ų118.161%0.61361%0.61SS**Hα-helixtrans-64.3-42.4179.6-86.2148.5000112.8L10L6-L10 WeakPolarHBondContact O-CD1 3.07Å; L6-L10 VanDerWaalsContact O-CG 3.3Å; L6-L10 WeakPolarHBondContact O-CG 3.32Å; L6-L10 PolarHBondContact O-N 3Å
7V65.1Low62.2Low86 Ų86117.3 Ų117.352%0.52161%0.607SS.*Hα-helixtrans-67.4-41.5179.2179.90000111.1L10 L11V7-L10 PolarHBondContact O-N 3.44Å; V7-L11 HydrophobicContact CG1-CD1 4.18Å; V7-L11 WeakPolarHBondContact O-CG 3.3Å; V7-L11 PolarHBondContact O-N 2.03Å
8S67.6Low61.9Low52 Ų52118.3 Ų118.336%0.36460%0.603SS.*Hα-helixtrans-61.9-49.3176.1-177.50000111.4I4 V5 L10 L11 F12I4-S8 PolarHBondContact O-N 3.04Å; V5-S8 PolarHBondContact O-N 3.48Å; S8-L10 VanDerWaalsContact C-N 3.32Å; S8-L10 PolarHBondContact O-N 2.94Å; S8-L11 PolarHBondContact O-N 3.33Å; S8-F12 WeakPolarHBondContact O-CD2 3.14Å; S8-F12 PolarHBondContact O-N 3.31Å; S8-F12 WeakPolarHBondContact OG-CE2 3.32Å
9C66.4Low61.7Low69 Ų69114.9 Ų114.947%0.46659%0.588SS.*Hα-helixtrans-58.2-42.2176.3-760000112.5V5 F12 L13V5-C9 PolarHBondContact O-N 3.24Å; V5-C9 PolarHBondContact O-SG 3.14Å; C9-F12 PolarHBondContact O-N 3.09Å; C9-L13 WeakPolarHBondContact O-CB 3.41Å; C9-L13 VanDerWaalsContact O-CG 3.25Å; C9-L13 WeakPolarHBondContact O-CG 3.38Å; C9-L13 PolarHBondContact O-N 3.14Å
10L66.3Low61.4Low93 Ų93114.2 Ų114.249%0.48758%0.582SS.*Hα-helixtrans-61.9-45.4176.8-73.6163.3000111.6L6 V7 S8 F12 L13 F14L6-L10 WeakPolarHBondContact O-CD1 3.07Å; L6-L10 VanDerWaalsContact O-CG 3.3Å; L6-L10 WeakPolarHBondContact O-CG 3.32Å; L6-L10 PolarHBondContact O-N 3Å; V7-L10 PolarHBondContact O-N 3.44Å; S8-L10 VanDerWaalsContact C-N 3.32Å; S8-L10 PolarHBondContact O-N 2.94Å; L10-F12 PolarHBondContact O-N 2.96Å; L10-L13 PolarHBondContact O-N 3.28Å; L10-F14 VanDerWaalsContact O-CD2 3.25Å; L10-F14 WeakPolarHBondContact O-CD2 3.08Å; L10-F14 PolarHBondContact O-N 2.71Å
11L65.4Low61.3Low112 Ų112113.9 Ų113.959%0.58659%0.586SS**Hα-helixtrans-62.9-40177-72.6167.1000112.6V7 S8 F14 T15V7-L11 HydrophobicContact CG1-CD1 4.18Å; V7-L11 WeakPolarHBondContact O-CG 3.3Å; V7-L11 PolarHBondContact O-N 2.03Å; S8-L11 PolarHBondContact O-N 3.33Å; L11-F14 PolarHBondContact O-N 3.49Å; L11-T15 WeakPolarHBondContact O-CG2 3.35Å; L11-T15 PolarHBondContact O-N 3.19Å; L11-T15 PolarHBondContact O-OG1 3.29Å
12F63.8Low62.4Low144 Ų144108 Ų10863%0.63255%0.554SS**Hα-helixtrans-64.5-40.2173.7-81.2-69.7000112.3S8 C9 L10 T15 S16S8-F12 WeakPolarHBondContact O-CD2 3.14Å; S8-F12 PolarHBondContact O-N 3.31Å; S8-F12 WeakPolarHBondContact OG-CE2 3.32Å; C9-F12 PolarHBondContact O-N 3.09Å; L10-F12 PolarHBondContact O-N 2.96Å; F12-T15 WeakPolarHBondContact CA-OG1 2.89Å; F12-T15 PolarHBondContact O-N 2.69Å; F12-T15 PolarHBondContact O-OG1 3.24Å; F12-S16 WeakPolarHBondContact O-CB 3.38Å; F12-S16 PolarHBondContact O-N 2.77Å; F12-S16 PolarHBondContact O-OG 3.37Å; F12-S16 VanDerWaalsContact O-OG 3.07Å
13L63.4Low64.1Low100 Ų100100.1 Ų100.152%0.52452%0.52SS..Hα-helixtrans-65.2-44.7175-69.8170.6000111.2C9 L10 T15 S16 L17C9-L13 WeakPolarHBondContact O-CB 3.41Å; C9-L13 VanDerWaalsContact O-CG 3.25Å; C9-L13 WeakPolarHBondContact O-CG 3.38Å; C9-L13 PolarHBondContact O-N 3.14Å; L10-L13 PolarHBondContact O-N 3.28Å; L13-T15 PolarHBondContact O-N 2.85Å; L13-S16 PolarHBondContact O-N 3.48Å; L13-S16 PolarHBondContact O-OG 3.02Å; L13-L17 WeakPolarHBondContact O-CB 3.49Å; L13-L17 WeakPolarHBondContact O-CD1 2.85Å; L13-L17 VanDerWaalsContact O-CG 3.32Å; L13-L17 WeakPolarHBondContact O-CG 3.24Å; L13-L17 PolarHBondContact O-N 3.37Å
14F62.8Low66Low143 Ų14393.5 Ų93.563%0.62750%0.497SS*.Hα-helixtrans-61.9-41.6176.2-89.9-76.5000112.6L10 L11 Y18L10-F14 VanDerWaalsContact O-CD2 3.25Å; L10-F14 WeakPolarHBondContact O-CD2 3.08Å; L10-F14 PolarHBondContact O-N 2.71Å; L11-F14 PolarHBondContact O-N 3.49Å; F14-Y18 WeakPolarHBondContact O-CB 3.43Å; F14-Y18 PolarHBondContact O-N 2.98Å
15T61.5Low67.6Low82 Ų8295.3 Ų95.350%0.50350%0.502SS..Hα-helixtrans-69.4-41178.951.40000112.4L11 F12 L13 Y18 V19L11-T15 WeakPolarHBondContact O-CG2 3.35Å; L11-T15 PolarHBondContact O-N 3.19Å; L11-T15 PolarHBondContact O-OG1 3.29Å; F12-T15 WeakPolarHBondContact CA-OG1 2.89Å; F12-T15 PolarHBondContact O-N 2.69Å; F12-T15 PolarHBondContact O-OG1 3.24Å; L13-T15 PolarHBondContact O-N 2.85Å; T15-Y18 PolarHBondContact O-N 3.45Å; T15-V19 WeakPolarHBondContact O-CG2 3.43Å; T15-V19 PolarHBondContact O-N 3.34Å
16S60Low69.3Low59 Ų5991.1 Ų91.141%0.41348%0.479SS..Hα-helixtrans-63.3-46.117561.70000112.1F12 L13 Y18 V19 E20F12-S16 WeakPolarHBondContact O-CB 3.38Å; F12-S16 PolarHBondContact O-N 2.77Å; F12-S16 PolarHBondContact O-OG 3.37Å; F12-S16 VanDerWaalsContact O-OG 3.07Å; L13-S16 PolarHBondContact O-N 3.48Å; L13-S16 PolarHBondContact O-OG 3.02Å; S16-Y18 VanDerWaalsContact C-N 3.34Å; S16-Y18 PolarHBondContact O-N 2.76Å; S16-V19 PolarHBondContact O-N 2.82Å; S16-E20 PolarHBondContact O-N 3.21Å
17L58.9Low71Confident104 Ų10487.2 Ų87.255%0.54546%0.457SS..Hα-helixtrans-60.7-41.3173.3-74.2164.5000111.7L13 V19 E20 T21L13-L17 WeakPolarHBondContact O-CB 3.49Å; L13-L17 WeakPolarHBondContact O-CD1 2.85Å; L13-L17 VanDerWaalsContact O-CG 3.32Å; L13-L17 WeakPolarHBondContact O-CG 3.24Å; L13-L17 PolarHBondContact O-N 3.37Å; L17-V19 PolarHBondContact O-N 3.03Å; L17-E20 CarbonylContact O-C 3.49Å; L17-E20 WeakPolarHBondContact O-CA 3.45Å; L17-E20 PolarHBondContact O-N 2.95Å; L17-E20 VanDerWaalsContact O-N 3.17Å; L17-T21 WeakPolarHBondContact O-CG2 3.11Å; L17-T21 PolarHBondContact O-N 2.89Å
18Y57.8Low72.5Confident136 Ų13685.5 Ų85.553%0.53344%0.441SS..Hα-helixtrans-69.6-31.5-179.4-171.2-100.8000113.7F14 T15 S16 T21 K22F14-Y18 WeakPolarHBondContact O-CB 3.43Å; F14-Y18 PolarHBondContact O-N 2.98Å; T15-Y18 PolarHBondContact O-N 3.45Å; S16-Y18 VanDerWaalsContact C-N 3.34Å; S16-Y18 PolarHBondContact O-N 2.76Å; Y18-T21 PolarHBondContact O-N 2.89Å; Y18-T21 PolarHBondContact O-OG1 3.31Å; Y18-K22 HydrophobicContact CE1-CD 4.17Å; Y18-K22 WeakPolarHBondContact OH-CE 3.24Å; Y18-K22 PolarHBondContact OH-NZ 2.64Å
19V56.8Low73.9Confident54 Ų5485 Ų8533%0.32744%0.44SS..Hα-helixtrans-71.1-39.3170.3174.20000109.7T15 S16 L17 T21 K22T15-V19 WeakPolarHBondContact O-CG2 3.43Å; T15-V19 PolarHBondContact O-N 3.34Å; S16-V19 PolarHBondContact O-N 2.82Å; L17-V19 PolarHBondContact O-N 3.03Å; V19-T21 PolarHBondContact O-N 2.81Å; V19-K22 PolarHBondContact O-N 2.78Å; V19-K22 VanDerWaalsContact O-N 3.16Å
20E56.5Low75.5Confident100 Ų10081.7 Ų81.747%0.46742%0.418SS..Hα-helixtrans-68.1-14.1174.4-72.5-167.1170.900114.4S16 L17 R28S16-E20 PolarHBondContact O-N 3.21Å; L17-E20 CarbonylContact O-C 3.49Å; L17-E20 WeakPolarHBondContact O-CA 3.45Å; L17-E20 PolarHBondContact O-N 2.95Å; L17-E20 VanDerWaalsContact O-N 3.17Å; E20-R28 VanDerWaalsContact CA-NH1 3.35Å; E20-R28 PolarHBondContact O-NH1 2.77Å; E20-R28 PolarHBondContact O-NH2 3.2Å
21T59.4Low77Confident107 Ų10778.6 Ų78.666%0.65640%0.4SS*.THydrogen-bonded Turntrans-87.6-6.7171.753.70000113.8L17 Y18 V19L17-T21 WeakPolarHBondContact O-CG2 3.11Å; L17-T21 PolarHBondContact O-N 2.89Å; Y18-T21 PolarHBondContact O-N 2.89Å; Y18-T21 PolarHBondContact O-OG1 3.31Å; V19-T21 PolarHBondContact O-N 2.81Å
22K82.2Confident78.5Confident106 Ų10676.5 Ų76.546%0.46139%0.39SS..SBendtrans-104.7-9.5-173.2-73.9-165.6177.2-172.50117.1Y18 V19Y18-K22 HydrophobicContact CE1-CD 4.17Å; Y18-K22 WeakPolarHBondContact OH-CE 3.24Å; Y18-K22 PolarHBondContact OH-NZ 2.64Å; V19-K22 PolarHBondContact O-N 2.78Å; V19-K22 VanDerWaalsContact O-N 3.16Å
23L92.1Very high80.2Confident19 Ų1972 Ų7210%0.09937%0.37CS..SBendtrans-83.3140.7176.7-43.5-175000110.4Q27 R28 Y31 W60L23-Q27 HydrophobicContact CB-CB 3.87Å; L23-R28 VanDerWaalsContact CD1-NH1 3.35Å; L23-R28 PolarHBondContact O-NH2 2.95Å; L23-Y31 HydrophobicContact CD1-CD1 4.23Å; L23-W60 HydrophobicContact CD1-CD2 3.93Å; L23-W60 HydrophobicContact CD1-CE3 4.12Å; L23-W60 HydrophobicContact CD1-CG 4.19Å; L23-W60 HydrophobicContact CD2-CD2 3.83Å; L23-W60 VanDerWaalsContact CD2-CE2 3.45Å; L23-W60 HydrophobicContact CD2-CG 3.85Å; L23-W60 HydrophobicContact CD2-CZ2 4.01Å; L23-W60 VanDerWaalsContact CD2-NE1 3.28Å
24S94.7Very high81.9Confident45 Ų4567.3 Ų67.332%0.31535%0.345SS..  trans-60.7161.9167.777.80000110.8G26 Q27 R28 Y146S24-G26 VanDerWaalsContact C-N 3.31Å; S24-G26 PolarHBondContact O-N 3.38Å; S24-Q27 VanDerWaalsContact N-OE1 3.12Å; S24-Q27 PolarHBondContact O-N 3.06Å; S24-Q27 VanDerWaalsContact O-N 3.15Å; S24-Q27 WeakPolarHBondContact OG-CG 3.44Å; S24-Q27 PolarHBondContact OG-N 3.08Å; S24-R28 WeakPolarHBondContact O-CB 3.36Å; S24-R28 PolarHBondContact O-N 3.06Å; S24-Y146 PolarHBondContact OG-OH 3.41Å; S24-Y146 VanDerWaalsContact OG-OH 3.05Å
25E95Very high83.6Confident178 Ų17864 Ų6483%0.83233%0.33SS*.Hα-helixtrans-53.8-47.1175.9-173.4-177.9172.100112Q27 R28 A29E25-Q27 PolarHBondContact O-N 3.02Å; E25-R28 WeakPolarHBondContact O-CB 3.4Å; E25-R28 PolarHBondContact O-N 3.37Å; E25-A29 WeakPolarHBondContact O-CB 3.47Å; E25-A29 PolarHBondContact O-N 3.49Å
26G97.1Very high85.4Confident8 Ų865.8 Ų65.88%0.08233%0.331CS..Hα-helixtrans-62.4-41176.600000113.2S24 A29 I30S24-G26 VanDerWaalsContact C-N 3.31Å; S24-G26 PolarHBondContact O-N 3.38Å; G26-A29 PolarHBondContact O-N 2.91Å; G26-I30 VanDerWaalsContact O-CG1 3.26Å; G26-I30 WeakPolarHBondContact O-CG1 3.48Å; G26-I30 PolarHBondContact O-N 3.1Å
27Q98.1Very high87.2Confident34 Ų3463 Ų6316%0.15931%0.312CS..Hα-helixtrans-65.9-40.8176.2-74.5176.9-37.100111.9L23 S24 E25 Y31 W60 C144 Y146L23-Q27 HydrophobicContact CB-CB 3.87Å; S24-Q27 VanDerWaalsContact N-OE1 3.12Å; S24-Q27 PolarHBondContact O-N 3.06Å; S24-Q27 VanDerWaalsContact O-N 3.15Å; S24-Q27 WeakPolarHBondContact OG-CG 3.44Å; S24-Q27 PolarHBondContact OG-N 3.08Å; E25-Q27 PolarHBondContact O-N 3.02Å; Q27-Y31 VanDerWaalsContact O-CB 3.3Å; Q27-Y31 WeakPolarHBondContact O-CB 3.41Å; Q27-Y31 PolarHBondContact O-N 2.87Å; Q27-W60 HydrophobicContact CB-CH2 3.78Å; Q27-W60 HydrophobicContact CB-CZ2 4.12Å; Q27-W60 HydrophobicContact CG-CH2 3.82Å; Q27-W60 HydrophobicContact CG-CZ2 4.02Å; Q27-C144 PolarHBondContact NE2-O 2.92Å; Q27-Y146 HydrophobicContact CG-CE1 4.21Å
28R97Very high89.1Confident50 Ų5058.6 Ų58.619%0.18929%0.288CS..Hα-helixtrans-59.6-46.8174.1-176.577.862.2-132.1-28111E20 L23 S24 E25 Y31 N32E20-R28 VanDerWaalsContact CA-NH1 3.35Å; E20-R28 PolarHBondContact O-NH1 2.77Å; E20-R28 PolarHBondContact O-NH2 3.2Å; L23-R28 VanDerWaalsContact CD1-NH1 3.35Å; L23-R28 PolarHBondContact O-NH2 2.95Å; S24-R28 WeakPolarHBondContact O-CB 3.36Å; S24-R28 PolarHBondContact O-N 3.06Å; E25-R28 WeakPolarHBondContact O-CB 3.4Å; E25-R28 PolarHBondContact O-N 3.37Å; R28-Y31 PolarHBondContact O-N 2.96Å; R28-N32 WeakPolarHBondContact O-CB 3.27Å; R28-N32 PolarHBondContact O-N 2.79Å
29A97.7Very high91Very high41 Ų4156.1 Ų56.134%0.33928%0.28SS..Hα-helixtrans-60.1-50.7179.800000111.1E25 G26 Y31 N32 F33E25-A29 WeakPolarHBondContact O-CB 3.47Å; E25-A29 PolarHBondContact O-N 3.49Å; G26-A29 PolarHBondContact O-N 2.91Å; A29-Y31 PolarHBondContact O-N 3.36Å; A29-N32 PolarHBondContact O-N 2.72Å; A29-F33 WeakPolarHBondContact O-CB 3.35Å; A29-F33 PolarHBondContact O-N 3.15Å
30I98.6Very high93Very high0 Ų054.3 Ų54.30%027%0.269CS..Hα-helixtrans-57.1-49.8176.3-67.8166000111G26 N32 F33 H34 I103 M107 C144 Y146 I155 C157G26-I30 VanDerWaalsContact O-CG1 3.26Å; G26-I30 WeakPolarHBondContact O-CG1 3.48Å; G26-I30 PolarHBondContact O-N 3.1Å; I30-N32 PolarHBondContact O-N 3.22Å; I30-F33 WeakPolarHBondContact O-CB 3.31Å; I30-F33 PolarHBondContact O-N 2.77Å; I30-H34 PolarHBondContact O-N 3.43Å; I30-H34 PolarHBondContact O-ND1 2.89Å; I30-I103 HydrophobicContact CD1-CG2 3.78Å; I30-I103 HydrophobicContact CG1-CG2 3.42Å; I30-I103 VanDerWaalsContact CG1-CG2 3.42Å; I30-M107 HydrophobicContact CB-SD 4.12Å; I30-M107 HydrophobicContact CG1-CE 4.24Å; I30-M107 HydrophobicContact CG1-CG 4.34Å; I30-M107 HydrophobicContact CG1-SD 3.92Å; I30-M107 HydrophobicContact CG2-CE 4.42Å; I30-M107 HydrophobicContact CG2-SD 3.77Å; I30-C144 HydrophobicContact CD1-CB 4.3Å; I30-C144 HydrophobicContact CG2-CB 4.03Å; I30-C144 WeakPolarHBondContact CG2-SG 3.31Å; I30-Y146 HydrophobicContact CD1-CD1 4.35Å; I30-I155 HydrophobicContact CD1-CG2 4Å; I30-C157 VanDerWaalsContact CG2-SG 3.59Å
31Y98.4Very high95Very high28 Ų2849.7 Ų49.711%0.1125%0.247CC..Hα-helixtrans-62.9-42.6-178.1-178.8-131000112.4L23 Q27 R28 A29 H34 K35 L58 W60 I142L23-Y31 HydrophobicContact CD1-CD1 4.23Å; Q27-Y31 VanDerWaalsContact O-CB 3.3Å; Q27-Y31 WeakPolarHBondContact O-CB 3.41Å; Q27-Y31 PolarHBondContact O-N 2.87Å; R28-Y31 PolarHBondContact O-N 2.96Å; A29-Y31 PolarHBondContact O-N 3.36Å; Y31-H34 PolarHBondContact O-N 2.87Å; Y31-K35 HydrophobicContact CE1-CD 4.1Å; Y31-K35 HydrophobicContact CE2-CD 4.31Å; Y31-K35 HydrophobicContact CE2-CG 4.35Å; Y31-K35 WeakPolarHBondContact O-CG 3.46Å; Y31-K35 PolarHBondContact O-N 3.35Å; Y31-K35 VanDerWaalsContact O-N 3.13Å; Y31-L58 HydrophobicContact CE2-CB 4.11Å; Y31-L58 PolarHBondContact OH-O 2.69Å; Y31-W60 HydrophobicContact CD2-CE3 4Å; Y31-W60 HydrophobicContact CE2-CB 4.48Å; Y31-W60 AromaticContact CG-CE3 3.99Å; Y31-W60 HydrophobicContact CG-CE3 3.99Å; Y31-I142 HydrophobicContact CD2-CG2 3.73Å; Y31-I142 HydrophobicContact CE2-CG2 3.77Å
32N98Very high96.8Very high69 Ų6947.5 Ų47.537%0.36923%0.228SC..Hα-helixtrans-67.2-37.2176.6-75.7-17.7000112.1R28 A29 I30 K35 K36R28-N32 WeakPolarHBondContact O-CB 3.27Å; R28-N32 PolarHBondContact O-N 2.79Å; A29-N32 PolarHBondContact O-N 2.72Å; I30-N32 PolarHBondContact O-N 3.22Å; N32-K35 PolarHBondContact O-N 3Å; N32-K35 WeakPolarHBondContact OD1-CE 3.27Å; N32-K35 PolarHBondContact OD1-NZ 3.49Å; N32-K36 WeakPolarHBondContact O-CB 3.31Å; N32-K36 PolarHBondContact O-N 3.07Å
33F98.7Very high97.6Very high50 Ų5043.3 Ų43.322%0.21921%0.211CC..Hα-helixtrans-61.1-46.6175.6-165.5-81.3000111.5A29 I30 K35 K36 V37 M107 L111 M134A29-F33 WeakPolarHBondContact O-CB 3.35Å; A29-F33 PolarHBondContact O-N 3.15Å; I30-F33 WeakPolarHBondContact O-CB 3.31Å; I30-F33 PolarHBondContact O-N 2.77Å; F33-K35 PolarHBondContact O-N 3.34Å; F33-K36 WeakPolarHBondContact O-CB 3.45Å; F33-K36 PolarHBondContact O-N 2.99Å; F33-K36 VanDerWaalsContact O-N 3.13Å; F33-V37 HydrophobicContact CD1-CG2 3.7Å; F33-V37 HydrophobicContact CE1-CG2 3.45Å; F33-V37 VanDerWaalsContact CE1-CG2 3.45Å; F33-V37 HydrophobicContact CZ-CG2 4.3Å; F33-V37 WeakPolarHBondContact O-CG2 3.4Å; F33-V37 PolarHBondContact O-N 3.13Å; F33-M107 HydrophobicContact CB-CB 4.41Å; F33-M107 HydrophobicContact CB-CG 4.24Å; F33-M107 HydrophobicContact CD1-CB 3.65Å; F33-M107 HydrophobicContact CD1-CG 4.23Å; F33-M107 HydrophobicContact CD1-SD 4.49Å; F33-M107 HydrophobicContact CD2-CB 3.84Å; F33-M107 HydrophobicContact CD2-CG 4.45Å; F33-M107 HydrophobicContact CE1-CB 3.72Å; F33-M107 WeakPolarHBondContact CE1-O 3.49Å; F33-M107 HydrophobicContact CE2-CB 3.91Å; F33-M107 HydrophobicContact CG-CB 3.7Å; F33-M107 HydrophobicContact CG-CG 4.07Å; F33-M107 HydrophobicContact CZ-CB 3.85Å; F33-M107 WeakPolarHBondContact CZ-O 3.38Å; F33-L111 HydrophobicContact CE1-CB 4.05Å; F33-L111 HydrophobicContact CE1-CD2 4.15Å; F33-L111 HydrophobicContact CZ-CB 4.22Å; F33-L111 HydrophobicContact CZ-CD2 3.87Å; F33-M134 HydrophobicContact CD1-CE 3.79Å; F33-M134 HydrophobicContact CE1-CE 3.86Å
34H98.8Very high97.8Very high0 Ų044.7 Ų44.70%022%0.222CC..Hα-helixtrans-59-46.1175.1-76.475.5000112.4I30 Y31 K36 V37 R38 L58 I142 Y159I30-H34 PolarHBondContact O-N 3.43Å; I30-H34 PolarHBondContact O-ND1 2.89Å; Y31-H34 PolarHBondContact O-N 2.87Å; H34-K36 VanDerWaalsContact C-N 3.28Å; H34-K36 PolarHBondContact O-N 3.25Å; H34-V37 PolarHBondContact O-N 2.82Å; H34-R38 WeakPolarHBondContact O-CB 3.49Å; H34-R38 WeakPolarHBondContact O-CG 3.32Å; H34-R38 PolarHBondContact O-N 2.9Å; H34-L58 HydrophobicContact CB-CD1 3.81Å; H34-I142 HydrophobicContact CB-CD1 4.24Å; H34-Y159 AromaticContact CD2-CE1 3.85Å; H34-Y159 AromaticContact NE2-CE1 3.67Å; H34-Y159 AromaticContact NE2-CZ 3.74Å; H34-Y159 PolarHBondContact NE2-OH 2.96Å
35K98.6Very high98Very high74 Ų7446 Ų4632%0.32222%0.22SC..Hα-helixtrans-59.3-40.5175.6-72.5-174.1-61.9177.70111.7Y31 N32 F33 K39Y31-K35 HydrophobicContact CE1-CD 4.1Å; Y31-K35 HydrophobicContact CE2-CD 4.31Å; Y31-K35 HydrophobicContact CE2-CG 4.35Å; Y31-K35 WeakPolarHBondContact O-CG 3.46Å; Y31-K35 PolarHBondContact O-N 3.35Å; Y31-K35 VanDerWaalsContact O-N 3.13Å; N32-K35 PolarHBondContact O-N 3Å; N32-K35 WeakPolarHBondContact OD1-CE 3.27Å; N32-K35 PolarHBondContact OD1-NZ 3.49Å; F33-K35 PolarHBondContact O-N 3.34Å; K35-K39 WeakPolarHBondContact O-CB 3.43Å; K35-K39 PolarHBondContact O-N 3.49Å
36K98.4Very high98.1Very high119 Ų11938 Ų3852%0.51718%0.182SC..Hα-helixtrans-64.1-50.6176.2-177.1-177.7178.7-66.30111.2N32 F33 H34 R38 K39 D40N32-K36 WeakPolarHBondContact O-CB 3.31Å; N32-K36 PolarHBondContact O-N 3.07Å; F33-K36 WeakPolarHBondContact O-CB 3.45Å; F33-K36 PolarHBondContact O-N 2.99Å; F33-K36 VanDerWaalsContact O-N 3.13Å; H34-K36 VanDerWaalsContact C-N 3.28Å; H34-K36 PolarHBondContact O-N 3.25Å; K36-R38 VanDerWaalsContact C-N 3.34Å; K36-R38 PolarHBondContact O-N 3.34Å; K36-K39 CarbonylContact O-C 3.44Å; K36-K39 WeakPolarHBondContact O-CA 3.49Å; K36-K39 WeakPolarHBondContact O-CB 3.08Å; K36-K39 PolarHBondContact O-N 3.38Å; K36-D40 IonicContact NZ-OD2 2.71Å; K36-D40 PolarHBondContact NZ-OD2 3.01Å; K36-D40 WeakPolarHBondContact O-CB 3.21Å; K36-D40 VanDerWaalsContact O-CG 3.27Å; K36-D40 PolarHBondContact O-N 3Å
37V98.7Very high98.2Very high2 Ų241.4 Ų41.41%0.01220%0.203CC..Hα-helixtrans-57-46.4178.1170.40000111.6F33 H34 K39 D40 V41 L111 M134 V135F33-V37 HydrophobicContact CD1-CG2 3.7Å; F33-V37 HydrophobicContact CE1-CG2 3.45Å; F33-V37 VanDerWaalsContact CE1-CG2 3.45Å; F33-V37 HydrophobicContact CZ-CG2 4.3Å; F33-V37 WeakPolarHBondContact O-CG2 3.4Å; F33-V37 PolarHBondContact O-N 3.13Å; H34-V37 PolarHBondContact O-N 2.82Å; V37-K39 VanDerWaalsContact C-N 3.28Å; V37-K39 PolarHBondContact O-N 2.88Å; V37-D40 PolarHBondContact O-N 3.45Å; V37-V41 PolarHBondContact O-N 2.89Å; V37-L111 HydrophobicContact CB-CD1 4.46Å; V37-L111 HydrophobicContact CG1-CD1 3.8Å; V37-L111 HydrophobicContact CG2-CD1 3.81Å; V37-L111 HydrophobicContact CG2-CD2 4.05Å; V37-L111 HydrophobicContact CG2-CG 4.38Å; V37-M134 HydrophobicContact CB-CE 4.26Å; V37-M134 HydrophobicContact CG1-CE 4.32Å; V37-M134 HydrophobicContact CG2-CE 3.91Å; V37-V135 HydrophobicContact CG1-CG1 3.72Å
38R98.7Very high98.1Very high11 Ų1143.8 Ų43.84%0.04224%0.237CC..Hα-helixtrans-65.1-29.5176.5-67.9176.376.779.1-8.4113.1H34 K36 K42 L55 T56 L58 M134 W136 T139H34-R38 WeakPolarHBondContact O-CB 3.49Å; H34-R38 WeakPolarHBondContact O-CG 3.32Å; H34-R38 PolarHBondContact O-N 2.9Å; K36-R38 VanDerWaalsContact C-N 3.34Å; K36-R38 PolarHBondContact O-N 3.34Å; R38-K42 VanDerWaalsContact O-CE 3.29Å; R38-K42 WeakPolarHBondContact O-CE 3.2Å; R38-K42 WeakPolarHBondContact O-CG 3.45Å; R38-L55 HydrophobicContact CB-CD1 3.84Å; R38-L55 HydrophobicContact CG-CD1 4.14Å; R38-L55 WeakPolarHBondContact O-CD1 3.19Å; R38-T56 PolarHBondContact NE-O 2.92Å; R38-T56 PolarHBondContact NH2-O 3.49Å; R38-L58 VanDerWaalsContact CD-CD1 3.48Å; R38-M134 VanDerWaalsContact CG-O 3.31Å; R38-M134 WeakPolarHBondContact CG-O 3.43Å; R38-M134 PolarHBondContact NH1-O 3.47Å; R38-W136 VanDerWaalsContact CZ-O 3.27Å; R38-W136 PolarHBondContact NH1-O 3.34Å; R38-W136 PolarHBondContact NH2-O 3.45Å; R38-T139 PolarHBondContact NH2-O 3.13Å
39K98.1Very high98.2Very high84 Ų8442.1 Ų42.137%0.36523%0.231SC..Hα-helixtrans-74.1-41.7173.6-172.4-175.4-169.2-169.50111.2K35 K36 V37 K42 N43 E181K35-K39 WeakPolarHBondContact O-CB 3.43Å; K35-K39 PolarHBondContact O-N 3.49Å; K36-K39 CarbonylContact O-C 3.44Å; K36-K39 WeakPolarHBondContact O-CA 3.49Å; K36-K39 WeakPolarHBondContact O-CB 3.08Å; K36-K39 PolarHBondContact O-N 3.38Å; V37-K39 VanDerWaalsContact C-N 3.28Å; V37-K39 PolarHBondContact O-N 2.88Å; K39-K42 PolarHBondContact O-N 2.94Å; K39-N43 PolarHBondContact O-N 3.43Å; K39-N43 PolarHBondContact O-ND2 3.48Å; K39-E181 VanDerWaalsContact CE-OE1 3.27Å; K39-E181 WeakPolarHBondContact CE-OE1 3.42Å; K39-E181 WeakPolarHBondContact CE-OE2 3.21Å; K39-E181 IonicContact NZ-OE1 3.49Å; K39-E181 PolarHBondContact NZ-OE1 3.03Å; K39-E181 IonicContact NZ-OE2 3.98Å; K39-E181 PolarHBondContact NZ-OE2 3.42Å
40D98.3Very high98.2Very high16 Ų1641.6 Ų41.69%0.08623%0.225CC..Hα-helixtrans-66.1-44.9-177.6-74.9-10.4000111.1K36 V37 K42 N43 C44 R45 I46K36-D40 IonicContact NZ-OD2 2.71Å; K36-D40 PolarHBondContact NZ-OD2 3.01Å; K36-D40 WeakPolarHBondContact O-CB 3.21Å; K36-D40 VanDerWaalsContact O-CG 3.27Å; K36-D40 PolarHBondContact O-N 3Å; V37-D40 PolarHBondContact O-N 3.45Å; D40-K42 VanDerWaalsContact C-N 3.27Å; D40-K42 PolarHBondContact O-N 2.02Å; D40-N43 CarbonylContact O-C 3.55Å; D40-N43 PolarHBondContact O-N 3.26Å; D40-C44 PolarHBondContact O-N 3.28Å; D40-R45 HydrophobicContact CB-CB 3.63Å; D40-R45 PolarHBondContact O-N 2.88Å; D40-R45 VanDerWaalsContact OD1-CD 3.32Å; D40-R45 WeakPolarHBondContact OD1-CD 3.5Å; D40-R45 IonicContact OD1-NH1 2.64Å; D40-I46 HydrophobicContact CB-CD1 3.8Å; D40-I46 HydrophobicContact CB-CG1 4.3Å
41V98.3Very high98.2Very high2 Ų241.6 Ų41.61%0.01223%0.225CC..Hα-helixtrans-65.3-28.7177.475.70000112.5V37 N43 I46 P51 A52 L55 V135 Y169V37-V41 PolarHBondContact O-N 2.89Å; V41-N43 PolarHBondContact O-N 3.31Å; V41-I46 HydrophobicContact CB-CG1 3.77Å; V41-I46 HydrophobicContact CG2-CG1 4.18Å; V41-P51 CarbonylContact O-C 3.59Å; V41-P51 WeakPolarHBondContact O-CA 3.48Å; V41-A52 HydrophobicContact CG1-CB 4.24Å; V41-A52 PolarHBondContact O-N 2.69Å; V41-L55 HydrophobicContact CG1-CD1 3.54Å; V41-V135 HydrophobicContact CB-CG1 4.28Å; V41-V135 HydrophobicContact CG1-CB 4.32Å; V41-V135 HydrophobicContact CG1-CG1 4.01Å; V41-V135 HydrophobicContact CG2-CG1 4.48Å; V41-Y169 HydrophobicContact CG2-CE1 3.68Å; V41-Y169 WeakPolarHBondContact CG2-OH 3.18Å
42K98.1Very high98.2Very high61 Ų6140.3 Ų40.327%0.26522%0.22SC..THydrogen-bonded Turntrans-73.3-14.7173-75.4-172.6-62.2-176.90113.8R38 K39 D40 A52 L55 K172R38-K42 VanDerWaalsContact O-CE 3.29Å; R38-K42 WeakPolarHBondContact O-CE 3.2Å; R38-K42 WeakPolarHBondContact O-CG 3.45Å; K39-K42 PolarHBondContact O-N 2.94Å; D40-K42 VanDerWaalsContact C-N 3.27Å; D40-K42 PolarHBondContact O-N 2.02Å; K42-A52 HydrophobicContact CG-CB 3.9Å; K42-L55 HydrophobicContact CD-CB 4.17Å; K42-L55 HydrophobicContact CD-CD1 4.28Å; K42-L55 HydrophobicContact CD-CG 4.19Å; K42-L55 HydrophobicContact CG-CD1 3.97Å; K42-L55 HydrophobicContact CG-CG 4.14Å; K42-K172 WeakPolarHBondContact O-CE 3.34Å; K42-K172 PolarHBondContact O-NZ 3.26Å
43N98Very high98.2Very high18 Ų1843 Ų4310%0.09623%0.228CC..THydrogen-bonded Turntrans-128.129.4-168.8-67.9-58.1000113.3K39 D40 V41 R45 C177 N178K39-N43 PolarHBondContact O-N 3.43Å; K39-N43 PolarHBondContact O-ND2 3.48Å; D40-N43 CarbonylContact O-C 3.55Å; D40-N43 PolarHBondContact O-N 3.26Å; V41-N43 PolarHBondContact O-N 3.31Å; N43-R45 PolarHBondContact O-N 3.04Å; N43-C177 VanDerWaalsContact C-SG 3.51Å; N43-N178 WeakPolarHBondContact OD1-CB 3.03Å; N43-N178 PolarHBondContact OD1-N 2.75Å; N43-N178 VanDerWaalsContact OD1-N 3.14Å
44C97.4Very high98.2Very high48 Ų4845.7 Ų45.732%0.32425%0.245SC..THydrogen-bonded Turntrans60.830.1175.5-61.50000113.6D40 C177D40-C44 PolarHBondContact O-N 3.28Å; C44-C177 HydrophobicContact CB-CB 3.76Å; C44-C177 WeakPolarHBondContact CB-SG 3.43Å; C44-C177 PolarHBondContact N-SG 3.46Å; C44-C177 WeakPolarHBondContact SG-CB 3.47Å; C44-C177 CovalentContact SG-SG 2.03Å; C44-C177 PolarHBondContact SG-SG 3.25Å
45R97.5Very high98.2Very high73 Ų7346 Ų4628%0.27525%0.246SC..  trans-1054-179.2-64.3174.7-173.8141.13.6113.8D40 N43 N178 E181D40-R45 HydrophobicContact CB-CB 3.63Å; D40-R45 PolarHBondContact O-N 2.88Å; D40-R45 VanDerWaalsContact OD1-CD 3.32Å; D40-R45 WeakPolarHBondContact OD1-CD 3.5Å; D40-R45 IonicContact OD1-NH1 2.64Å; N43-R45 PolarHBondContact O-N 3.04Å; R45-N178 PolarHBondContact NH2-O 3.3Å; R45-E181 IonicContact CZ-OE2 3.88Å; R45-E181 IonicContact NH1-OE2 2.76Å; R45-E181 PolarHBondContact NH1-OE2 2.83Å; R45-E181 VanDerWaalsContact NH1-OE2 3.09Å; R45-E181 IonicContact NH2-OE2 3.77Å
46I98.2Very high98.2Very high9 Ų944.6 Ų44.65%0.04624%0.244CC..SBendtrans-105.2110168.2-53-54.2000107.6D40 V41 G48 Q49 L111 Y114 Y131D40-I46 HydrophobicContact CB-CD1 3.8Å; D40-I46 HydrophobicContact CB-CG1 4.3Å; V41-I46 HydrophobicContact CB-CG1 3.77Å; V41-I46 HydrophobicContact CG2-CG1 4.18Å; I46-G48 PolarHBondContact O-N 3.32Å; I46-Q49 HydrophobicContact CB-CB 4.2Å; I46-Q49 HydrophobicContact CB-CG 4.45Å; I46-Q49 HydrophobicContact CG2-CB 3.99Å; I46-Q49 HydrophobicContact CG2-CG 3.69Å; I46-Q49 PolarHBondContact O-N 3.42Å; I46-L111 HydrophobicContact CD1-CD1 4.01Å; I46-Y114 HydrophobicContact CG2-CD1 3.82Å; I46-Y114 HydrophobicContact CG2-CD2 3.82Å; I46-Y114 HydrophobicContact CG2-CE1 4.46Å; I46-Y114 HydrophobicContact CG2-CE2 4.45Å; I46-Y114 HydrophobicContact CG2-CG 3.53Å; I46-Y131 HydrophobicContact CG2-CE2 4.28Å
47P97.7Very high98.2Very high80 Ų8047.5 Ų47.552%0.51926%0.257SS..THydrogen-bonded Turntrans-57.1134.4-173.6-26.634.8000113.2Q49 Y114P47-Q49 PolarHBondContact O-N 2.98Å; P47-Y114 HydrophobicContact CB-CE2 4.11Å; P47-Y114 HydrophobicContact CG-CE2 4.32Å; P47-Y114 WeakPolarHBondContact O-CD2 3.19Å; P47-Y114 WeakPolarHBondContact O-CE2 3.47Å
48G97Very high98.1Very high85 Ų8548 Ų4888%0.87626%0.26SS*.THydrogen-bonded Turntrans721.3176.500000115.6I46I46-G48 PolarHBondContact O-N 3.32Å
49Q98.5Very high98.1Very high14 Ų1452.7 Ų52.77%0.06528%0.28CS..SBendtrans-104.8133.6178.3-64.2-63.5-33.200110.6I46 P47 Y114 Y117 Y131I46-Q49 HydrophobicContact CB-CB 4.2Å; I46-Q49 HydrophobicContact CB-CG 4.45Å; I46-Q49 HydrophobicContact CG2-CB 3.99Å; I46-Q49 HydrophobicContact CG2-CG 3.69Å; I46-Q49 PolarHBondContact O-N 3.42Å; P47-Q49 PolarHBondContact O-N 2.98Å; Q49-Y114 HydrophobicContact CG-CD2 4.43Å; Q49-Y114 PolarHBondContact NE2-O 2.85Å; Q49-Y117 PolarHBondContact NE2-O 3.16Å; Q49-Y131 WeakPolarHBondContact CG-OH 3.37Å
50P98.4Very high98.1Very high30 Ų3050 Ų5020%0.19527%0.268CS..PPolyproline II helixtrans-67.3146178.328.4-33000109.7A52 F119 Y169 A171P50-A52 PolarHBondContact O-N 3.37Å; P50-F119 HydrophobicContact CG-CB 3.78Å; P50-F119 HydrophobicContact CG-CD1 3.4Å; P50-F119 VanDerWaalsContact CG-CD1 3.4Å; P50-F119 HydrophobicContact CG-CD2 3.75Å; P50-F119 HydrophobicContact CG-CE1 3.83Å; P50-F119 HydrophobicContact CG-CE2 4.16Å; P50-F119 HydrophobicContact CG-CG 3.35Å; P50-F119 HydrophobicContact CG-CZ 4.19Å; P50-Y169 HydrophobicContact CG-CE2 4.47Å; P50-Y169 VanDerWaalsContact O-CE2 3.24Å; P50-Y169 WeakPolarHBondContact O-CE2 3.33Å; P50-Y169 PolarHBondContact O-OH 2.87Å; P50-A171 HydrophobicContact CB-CB 3.98Å; P50-A171 HydrophobicContact CG-CB 4.31Å
51P98.4Very high98.1Very high1 Ų150.5 Ų50.51%0.00627%0.27CS..PPolyproline II helixtrans-71.7137.2-175.629.6-35.9000111.5V41 A171 K172 E174 C177V41-P51 CarbonylContact O-C 3.59Å; V41-P51 WeakPolarHBondContact O-CA 3.48Å; P51-A171 CarbonylContact O-C 3.57Å; P51-A171 WeakPolarHBondContact O-CA 3.38Å; P51-K172 HydrophobicContact CB-CG 4.18Å; P51-K172 HydrophobicContact CG-CG 3.92Å; P51-K172 WeakPolarHBondContact CG-O 3.31Å; P51-K172 WeakPolarHBondContact O-CG 3.43Å; P51-K172 PolarHBondContact O-N 3.27Å; P51-E174 HydrophobicContact CG-CG 4.26Å; P51-C177 WeakPolarHBondContact CB-SG 3.39Å; P51-C177 VanDerWaalsContact CG-SG 3.59Å
52A98.6Very high98Very high0 Ų055 Ų550%029%0.29CS..BIsolated β-bridgetrans-68.9133.8177.900000111.3V41 K42 P50 L55 Y169 K172V41-A52 HydrophobicContact CG1-CB 4.24Å; V41-A52 PolarHBondContact O-N 2.69Å; K42-A52 HydrophobicContact CG-CB 3.9Å; P50-A52 PolarHBondContact O-N 3.37Å; A52-L55 HydrophobicContact CB-CD1 4.16Å; A52-L55 HydrophobicContact CB-CD2 4.1Å; A52-L55 HydrophobicContact CB-CG 3.89Å; A52-Y169 HydrophobicContact CB-CD1 4Å; A52-Y169 HydrophobicContact CB-CD2 3.47Å; A52-Y169 VanDerWaalsContact CB-CD2 3.47Å; A52-Y169 HydrophobicContact CB-CE1 4.32Å; A52-Y169 HydrophobicContact CB-CE2 3.81Å; A52-Y169 HydrophobicContact CB-CG 3.57Å; A52-K172 WeakPolarHBondContact O-CE 3.28Å
53K98.3Very high98Very high127 Ų12756.4 Ų56.455%0.55230%0.299SS*.SBendtrans-69.6-49.2175.5-177.1179.3165.1-1620111.4E170 K172K53-E170 HydrophobicContact CB-CB 4.17Å; K53-E170 VanDerWaalsContact CB-O 3.27Å; K53-E170 WeakPolarHBondContact CB-O 3.29Å; K53-E170 HydrophobicContact CD-CB 4.29Å; K53-E170 WeakPolarHBondContact CD-OE2 3.44Å; K53-E170 PolarHBondContact N-O 2.72Å; K53-E170 IonicContact NZ-OE2 2.82Å; K53-E170 PolarHBondContact NZ-OE2 3.4Å; K53-K172 HydrophobicContact CB-CB 3.95Å; K53-K172 HydrophobicContact CG-CB 4.31Å
54N97.8Very high98Very high106 Ų10655.5 Ų55.557%0.56730%0.295SS*.  trans-144.5145.2177.9-17548.3000110.3
55L98.5Very high98.1Very high6 Ų653.3 Ų53.33%0.03128%0.28CS..  trans-142.3130.2171.1-67.2-177.5000107.8R38 V41 K42 A52 K57 V135 N137 Y169R38-L55 HydrophobicContact CB-CD1 3.84Å; R38-L55 HydrophobicContact CG-CD1 4.14Å; R38-L55 WeakPolarHBondContact O-CD1 3.19Å; V41-L55 HydrophobicContact CG1-CD1 3.54Å; K42-L55 HydrophobicContact CD-CB 4.17Å; K42-L55 HydrophobicContact CD-CD1 4.28Å; K42-L55 HydrophobicContact CD-CG 4.19Å; K42-L55 HydrophobicContact CG-CD1 3.97Å; K42-L55 HydrophobicContact CG-CG 4.14Å; A52-L55 HydrophobicContact CB-CD1 4.16Å; A52-L55 HydrophobicContact CB-CD2 4.1Å; A52-L55 HydrophobicContact CB-CG 3.89Å; L55-K57 PolarHBondContact O-N 3.1Å; L55-V135 WeakPolarHBondContact CD2-O 3.08Å; L55-N137 HydrophobicContact CD2-CB 3.77Å; L55-Y169 HydrophobicContact CD2-CD1 4.28Å; L55-Y169 HydrophobicContact CD2-CG 4.35Å
56T98.6Very high98.1Very high44 Ų4454.7 Ų54.727%0.2729%0.293SS..PPolyproline II helixtrans-57.9138.1173.4-61.30000110R38 L58 N137 E140R38-T56 PolarHBondContact NE-O 2.92Å; R38-T56 PolarHBondContact NH2-O 3.49Å; T56-L58 PolarHBondContact O-N 3.48Å; T56-N137 WeakPolarHBondContact CB-O 3.08Å; T56-N137 PolarHBondContact N-O 3.42Å; T56-N137 PolarHBondContact OG1-O 3.25Å; T56-N137 VanDerWaalsContact OG1-O 3.05Å; T56-E140 HydrophobicContact CG2-CB 3.77Å; T56-E140 HydrophobicContact CG2-CG 3.81Å
57K98.3Very high98.1Very high180 Ų18056.3 Ų56.378%0.78330%0.3SS*.PPolyproline II helixtrans-71.3122.5175.9-73.4-172.7-179.8177.90108.4L55L55-K57 PolarHBondContact O-N 3.1Å
58L98.5Very high98.1Very high14 Ų1452.5 Ų52.57%0.07328%0.275CS..PPolyproline II helixtrans-63.1138.9176.1-65.4-179.6000110.9Y31 H34 R38 T56 T139 E140 I142Y31-L58 HydrophobicContact CE2-CB 4.11Å; Y31-L58 PolarHBondContact OH-O 2.69Å; H34-L58 HydrophobicContact CB-CD1 3.81Å; R38-L58 VanDerWaalsContact CD-CD1 3.48Å; T56-L58 PolarHBondContact O-N 3.48Å; L58-T139 HydrophobicContact CD2-CG2 3.79Å; L58-E140 CarbonylContact C-O 3.44Å; L58-E140 VanDerWaalsContact CA-O 3.29Å; L58-E140 WeakPolarHBondContact CA-O 3.32Å; L58-I142 HydrophobicContact CB-CG2 4.1Å; L58-I142 HydrophobicContact CD1-CB 4.5Å; L58-I142 HydrophobicContact CD1-CD1 4.38Å; L58-I142 HydrophobicContact CD1-CG2 4.15Å
59K98Very high98.2Very high109 Ų10951.6 Ų51.647%0.47425%0.247SC..EExtended strand (participates in β ladder)trans-116.7140.4169-64.3171.2-174.5164.20108.4N61 E140 E141 I142K59-N61 PolarHBondContact O-N 2.75Å; K59-E140 HydrophobicContact CD-CG 4.42Å; K59-E140 WeakPolarHBondContact CE-OE1 3.43Å; K59-E140 PolarHBondContact N-O 3.05Å; K59-E140 IonicContact NZ-OE1 2.68Å; K59-E140 PolarHBondContact NZ-OE1 3.09Å; K59-E141 WeakPolarHBondContact O-CA 3.44Å; K59-I142 PolarHBondContact O-N 2.82Å
60W98Very high98.1Very high28 Ų2856.1 Ų56.111%0.10627%0.268CS..EExtended strand (participates in β ladder)trans-76.8125.2175.6-176.5-87.7000110.7L23 Q27 Y31 A65 I142 C144L23-W60 HydrophobicContact CD1-CD2 3.93Å; L23-W60 HydrophobicContact CD1-CE3 4.12Å; L23-W60 HydrophobicContact CD1-CG 4.19Å; L23-W60 HydrophobicContact CD2-CD2 3.83Å; L23-W60 VanDerWaalsContact CD2-CE2 3.45Å; L23-W60 HydrophobicContact CD2-CG 3.85Å; L23-W60 HydrophobicContact CD2-CZ2 4.01Å; L23-W60 VanDerWaalsContact CD2-NE1 3.28Å; Q27-W60 HydrophobicContact CB-CH2 3.78Å; Q27-W60 HydrophobicContact CB-CZ2 4.12Å; Q27-W60 HydrophobicContact CG-CH2 3.82Å; Q27-W60 HydrophobicContact CG-CZ2 4.02Å; Y31-W60 HydrophobicContact CD2-CE3 4Å; Y31-W60 HydrophobicContact CE2-CB 4.48Å; Y31-W60 AromaticContact CG-CE3 3.99Å; Y31-W60 HydrophobicContact CG-CE3 3.99Å; W60-A65 HydrophobicContact CH2-CB 4.29Å; W60-A65 HydrophobicContact CZ2-CB 3.41Å; W60-A65 VanDerWaalsContact CZ2-CB 3.41Å; W60-I142 CarbonylContact C-O 3.52Å; W60-I142 WeakPolarHBondContact CA-O 3.24Å; W60-I142 HydrophobicContact CE3-CG2 4.39Å; W60-C144 HydrophobicContact CH2-CB 4Å; W60-C144 HydrophobicContact CZ3-CB 4.35Å
61N98Very high98.1Very high26 Ų2654.9 Ų54.914%0.13926%0.259CS..  trans-108.9124.1175.9-169.2-76.7000111.4K59 L63 L64 A65 E141 I142K59-N61 PolarHBondContact O-N 2.75Å; N61-L63 WeakPolarHBondContact OD1-CA 3.25Å; N61-L63 VanDerWaalsContact OD1-CB 3.22Å; N61-L63 WeakPolarHBondContact OD1-CB 3.47Å; N61-L63 PolarHBondContact OD1-N 3.13Å; N61-L64 HydrophobicContact CB-CB 4.02Å; N61-L64 HydrophobicContact CB-CD1 3.82Å; N61-L64 HydrophobicContact CB-CG 3.8Å; N61-L64 PolarHBondContact OD1-N 3.43Å; N61-A65 WeakPolarHBondContact O-CB 3.3Å; N61-A65 PolarHBondContact O-N 3.41Å; N61-A65 VanDerWaalsContact O-N 3.11Å; N61-E141 HydrophobicContact CB-CB 4.1Å; N61-E141 WeakPolarHBondContact CB-OE2 3.47Å; N61-E141 PolarHBondContact ND2-OE2 2.84Å; N61-I142 PolarHBondContact N-O 2.64Å
62K97Very high98.1Very high97 Ų9754.8 Ų54.842%0.42226%0.259SS..Hα-helixtrans-71.2-31.9-179.4-71.4177.1-179.8165.70113.1A65 N66K62-A65 PolarHBondContact O-N 3.09Å; K62-N66 VanDerWaalsContact O-CB 3.28Å; K62-N66 WeakPolarHBondContact O-CB 3.35Å; K62-N66 PolarHBondContact O-N 3.49Å; K62-N66 PolarHBondContact O-ND2 3.15Å; K62-N66 PolarHBondContact O-OD1 3.31Å
63L97.6Very high98Very high89 Ų8961 Ų6147%0.46629%0.286SS..Hα-helixtrans-69.6-46.4-179.3-154.8158.4000109.6N61 A65 N66 K67 I87N61-L63 WeakPolarHBondContact OD1-CA 3.25Å; N61-L63 VanDerWaalsContact OD1-CB 3.22Å; N61-L63 WeakPolarHBondContact OD1-CB 3.47Å; N61-L63 PolarHBondContact OD1-N 3.13Å; L63-A65 PolarHBondContact O-N 3.1Å; L63-N66 PolarHBondContact O-N 3.05Å; L63-K67 PolarHBondContact O-N 3.5Å; L63-K67 VanDerWaalsContact O-N 3.09Å; L63-I87 HydrophobicContact CD2-CB 4.32Å; L63-I87 HydrophobicContact CD2-CG2 3.11Å; L63-I87 HydrophobicContact CG-CG2 4.49Å
64L98.6Very high98Very high0 Ų059.8 Ų59.80%028%0.278CS..Hα-helixtrans-55.1-49.7170.3-65.4-174.4000111.8N61 N66 K67 A68 I87 F90 I93 E141 N158 A160N61-L64 HydrophobicContact CB-CB 4.02Å; N61-L64 HydrophobicContact CB-CD1 3.82Å; N61-L64 HydrophobicContact CB-CG 3.8Å; N61-L64 PolarHBondContact OD1-N 3.43Å; L64-N66 PolarHBondContact O-N 3.31Å; L64-K67 PolarHBondContact O-N 3.12Å; L64-A68 WeakPolarHBondContact O-CB 2.98Å; L64-A68 PolarHBondContact O-N 2.99Å; L64-I87 HydrophobicContact CD2-CB 4.29Å; L64-I87 HydrophobicContact CD2-CD1 4.02Å; L64-I87 HydrophobicContact CD2-CG2 3.79Å; L64-F90 HydrophobicContact CD1-CE2 4.31Å; L64-F90 HydrophobicContact CD1-CZ 4.46Å; L64-F90 HydrophobicContact CD2-CD2 3.57Å; L64-F90 HydrophobicContact CD2-CE2 3.48Å; L64-F90 VanDerWaalsContact CD2-CE2 3.48Å; L64-F90 HydrophobicContact CD2-CZ 4.36Å; L64-F90 HydrophobicContact CG-CD2 4.3Å; L64-F90 HydrophobicContact CG-CE2 3.69Å; L64-F90 HydrophobicContact CG-CZ 4.26Å; L64-I93 HydrophobicContact CD2-CD1 3.53Å; L64-E141 HydrophobicContact CD1-CB 3.86Å; L64-N158 HydrophobicContact CB-CB 4.13Å; L64-N158 HydrophobicContact CD2-CB 4.15Å; L64-N158 PolarHBondContact O-ND2 2.89Å; L64-A160 HydrophobicContact CD1-CB 4.06Å; L64-A160 HydrophobicContact CD2-CB 4.47Å
65A98.5Very high98Very high2 Ų257.6 Ų57.62%0.01727%0.271CS..Hα-helixtrans-65.3-39.1-177.900000113.2W60 N61 K62 L63 A68 K69W60-A65 HydrophobicContact CH2-CB 4.29Å; W60-A65 HydrophobicContact CZ2-CB 3.41Å; W60-A65 VanDerWaalsContact CZ2-CB 3.41Å; N61-A65 WeakPolarHBondContact O-CB 3.3Å; N61-A65 PolarHBondContact O-N 3.41Å; N61-A65 VanDerWaalsContact O-N 3.11Å; K62-A65 PolarHBondContact O-N 3.09Å; L63-A65 PolarHBondContact O-N 3.1Å; A65-A68 PolarHBondContact O-N 3.36Å; A65-K69 WeakPolarHBondContact O-CB 3.27Å; A65-K69 PolarHBondContact O-N 3.01Å
66N97.9Very high97.9Very high102 Ų10263.8 Ų63.855%0.54530%0.297SS..Hα-helixtrans-65.6-43.5177.6-74.5-14.1000111.1K62 L63 L64 K69 Q70K62-N66 VanDerWaalsContact O-CB 3.28Å; K62-N66 WeakPolarHBondContact O-CB 3.35Å; K62-N66 PolarHBondContact O-N 3.49Å; K62-N66 PolarHBondContact O-ND2 3.15Å; K62-N66 PolarHBondContact O-OD1 3.31Å; L63-N66 PolarHBondContact O-N 3.05Å; L64-N66 PolarHBondContact O-N 3.31Å; N66-K69 PolarHBondContact O-N 3.35Å; N66-Q70 WeakPolarHBondContact O-CG 3.44Å; N66-Q70 PolarHBondContact O-N 2.82Å
67K97.9Very high97.5Very high43 Ų4367.1 Ų67.119%0.18731%0.306CS..Hα-helixtrans-63-46.4175.2-166.987.3174.7-161.30111.5L63 L64 K69 Q70 Q71 N83 I86 I87L63-K67 PolarHBondContact O-N 3.5Å; L63-K67 VanDerWaalsContact O-N 3.09Å; L64-K67 PolarHBondContact O-N 3.12Å; K67-K69 VanDerWaalsContact C-N 3.28Å; K67-K69 PolarHBondContact O-N 3.44Å; K67-Q70 WeakPolarHBondContact O-CB 2.99Å; K67-Q70 PolarHBondContact O-N 3.05Å; K67-Q71 PolarHBondContact O-N 3.48Å; K67-N83 WeakPolarHBondContact CE-O 3.3Å; K67-N83 PolarHBondContact NZ-O 3.49Å; K67-I86 PolarHBondContact NZ-O 2.9Å; K67-I87 HydrophobicContact CB-CD1 3.96Å; K67-I87 HydrophobicContact CB-CG1 4.24Å; K67-I87 HydrophobicContact CB-CG2 4.21Å; K67-I87 HydrophobicContact CD-CG1 4.29Å; K67-I87 HydrophobicContact CG-CD1 3.8Å; K67-I87 HydrophobicContact CG-CG1 3.83Å
68A98.2Very high96.6Very high0 Ų063 Ų630%029%0.292CS..Hα-helixtrans-56-42.9175.100000111.9L64 A65 Q71 A72 V156 N158L64-A68 WeakPolarHBondContact O-CB 2.98Å; L64-A68 PolarHBondContact O-N 2.99Å; A65-A68 PolarHBondContact O-N 3.36Å; A68-Q71 PolarHBondContact O-N 3.45Å; A68-A72 WeakPolarHBondContact O-CB 3.47Å; A68-A72 PolarHBondContact O-N 3.27Å; A68-V156 HydrophobicContact CB-CB 3.96Å; A68-V156 HydrophobicContact CB-CG1 3.88Å; A68-V156 WeakPolarHBondContact CB-O 3.34Å; A68-N158 PolarHBondContact N-ND2 3.17Å
69K98.1Very high95.5Very high65 Ų6564.1 Ų64.128%0.28330%0.301SS..Hα-helixtrans-66.8-36.8175.8-176.957165.9163.50112.5A65 N66 K67 K73 Y146 E147A65-K69 WeakPolarHBondContact O-CB 3.27Å; A65-K69 PolarHBondContact O-N 3.01Å; N66-K69 PolarHBondContact O-N 3.35Å; K67-K69 VanDerWaalsContact C-N 3.28Å; K67-K69 PolarHBondContact O-N 3.44Å; K69-K73 WeakPolarHBondContact O-CB 3.5Å; K69-K73 VanDerWaalsContact O-CG 3.26Å; K69-K73 WeakPolarHBondContact O-CG 3.34Å; K69-K73 PolarHBondContact O-N 2.73Å; K69-Y146 WeakPolarHBondContact CD-O 3.41Å; K69-Y146 PolarHBondContact NZ-O 3.05Å; K69-E147 IonicContact NZ-OE2 2.64Å; K69-E147 PolarHBondContact NZ-OE2 3.33Å
70Q97.3Very high94.7Very high110 Ų11065 Ų6551%0.51431%0.311SS..Hα-helixtrans-63.7-42.9174.8-73.8170.2-5.100111.6N66 K67N66-Q70 WeakPolarHBondContact O-CG 3.44Å; N66-Q70 PolarHBondContact O-N 2.82Å; K67-Q70 WeakPolarHBondContact O-CB 2.99Å; K67-Q70 PolarHBondContact O-N 3.05Å
71Q97.9Very high94.5Very high3 Ų365.8 Ų65.81%0.01432%0.317CS..Hα-helixtrans-65-49.9175.3-177.9178.3-6.200111.3K67 A68 K73 R74 D84 V156K67-Q71 PolarHBondContact O-N 3.48Å; A68-Q71 PolarHBondContact O-N 3.45Å; Q71-K73 PolarHBondContact O-N 2.75Å; Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.92Å; Q71-D84 WeakPolarHBondContact CG-OD2 3.4Å; Q71-V156 HydrophobicContact CB-CG2 4.38Å; Q71-V156 HydrophobicContact CG-CG2 4.2Å
72A97.9Very high94.3Very high0 Ų069 Ų690%034%0.34CS..Hα-helixtrans-55.9-39.1178.800000112.6A68 R74 C75 E147 L154 V156A68-A72 WeakPolarHBondContact O-CB 3.47Å; A68-A72 PolarHBondContact O-N 3.27Å; A72-R74 PolarHBondContact O-N 3.03Å; A72-R74 VanDerWaalsContact O-N 3.09Å; A72-C75 PolarHBondContact O-N 3.47Å; A72-E147 HydrophobicContact CB-CB 4.07Å; A72-E147 VanDerWaalsContact O-CB 3.29Å; A72-E147 WeakPolarHBondContact O-CB 3.2Å; A72-L154 HydrophobicContact CB-CG 4.49Å; A72-V156 HydrophobicContact CB-CG2 3.96Å
73K97.9Very high94.2Very high131 Ų13168.7 Ų68.757%0.5734%0.343SS*.THydrogen-bonded Turntrans-57.9-22.1177.3-84.5177.2176.9-169.20114.5K69 Q71 C75 E147K69-K73 WeakPolarHBondContact O-CB 3.5Å; K69-K73 VanDerWaalsContact O-CG 3.26Å; K69-K73 WeakPolarHBondContact O-CG 3.34Å; K69-K73 PolarHBondContact O-N 2.73Å; Q71-K73 PolarHBondContact O-N 2.75Å; K73-C75 PolarHBondContact O-N 3.42Å; K73-E147 HydrophobicContact CG-CG 4.48Å; K73-E147 WeakPolarHBondContact CG-OE2 3.48Å
74R97.4Very high94.1Very high100 Ų10064.5 Ų64.538%0.37732%0.32SS..THydrogen-bonded Turntrans-75.2-14.2178-52.5-171.4-162119.2-0.5112.3Q71 A72 K76 D84Q71-R74 WeakPolarHBondContact O-CB 3.39Å; Q71-R74 PolarHBondContact O-N 2.92Å; A72-R74 PolarHBondContact O-N 3.03Å; A72-R74 VanDerWaalsContact O-N 3.09Å; R74-K76 PolarHBondContact O-N 2.9Å; R74-D84 IonicContact CZ-OD1 3.26Å; R74-D84 VanDerWaalsContact CZ-OD1 3.26Å; R74-D84 IonicContact CZ-OD2 3.88Å; R74-D84 IonicContact NH1-OD1 2.77Å; R74-D84 PolarHBondContact NH1-OD1 3.35Å; R74-D84 IonicContact NH1-OD2 2.74Å; R74-D84 PolarHBondContact NH1-OD2 3.02Å; R74-D84 IonicContact NH2-OD1 2.81Å; R74-D84 PolarHBondContact NH2-OD1 2.97Å
75C97.4Very high94.1Very high61 Ų6168.9 Ų68.941%0.41234%0.34SS..  trans51.439.5-177.5-710000113.8A72 K73 C149A72-C75 PolarHBondContact O-N 3.47Å; K73-C75 PolarHBondContact O-N 3.42Å; C75-C149 WeakPolarHBondContact CA-SG 3.4Å; C75-C149 HydrophobicContact CB-CB 3.62Å; C75-C149 WeakPolarHBondContact CB-SG 3.44Å; C75-C149 VanDerWaalsContact SG-CA 3.53Å; C75-C149 WeakPolarHBondContact SG-CB 3.41Å; C75-C149 CovalentContact SG-SG 2.03Å; C75-C149 PolarHBondContact SG-SG 3.47Å
76K96.5Very high94Very high135 Ų13574.1 Ų74.159%0.58737%0.366SS*.  trans-122.3111.3174.8-67.1178.5-178-1750107.5R74 D78 L154R74-K76 PolarHBondContact O-N 2.9Å; K76-D78 PolarHBondContact O-N 3.45Å; K76-L154 WeakPolarHBondContact O-CD2 3.22Å
77Y91.6Very high94Very high115 Ų11569.4 Ų69.445%0.45134%0.341SS..SBendtrans-55.8-50.4-173-179.6-105.3000111.8L97 D99 L154Y77-L97 HydrophobicContact CE2-CB 3.88Å; Y77-L97 WeakPolarHBondContact O-CD1 3.46Å; Y77-L97 PolarHBondContact OH-O 2.85Å; Y77-D99 HydrophobicContact CD2-CB 3.67Å; Y77-D99 HydrophobicContact CE2-CB 3.97Å; Y77-L154 HydrophobicContact CD2-CD1 3.76Å
78D78.5Confident94Very high92 Ų9269.7 Ų69.749%0.49236%0.356SS..  trans-121.4101.9174.8-179.28.8000108.8K76 N80K76-D78 PolarHBondContact O-N 3.45Å; D78-N80 VanDerWaalsContact C-N 3.25Å; D78-N80 PolarHBondContact OD1-N 2.91Å; D78-N80 PolarHBondContact OD1-ND2 2.94Å; D78-N80 PolarHBondContact OD1-OD1 3.37Å; D78-N80 PolarHBondContact OD2-ND2 3.28Å; D78-N80 PolarHBondContact OD2-OD1 2.9Å
79S76.3Confident94Very high38 Ų3877.7 Ų77.727%0.26640%0.399SS..  trans-74.1-19175.752.30000112.2D81 D84S79-D81 PolarHBondContact O-N 3.4Å; S79-D84 PolarHBondContact OG-OD2 2.85Å
80N79.9Confident94Very high127 Ų12777.2 Ų77.268%0.67940%0.397SS*.  trans43.529-164.7-74.3-70.4000113D78 P82D78-N80 VanDerWaalsContact C-N 3.25Å; D78-N80 PolarHBondContact OD1-N 2.91Å; D78-N80 PolarHBondContact OD1-ND2 2.94Å; D78-N80 PolarHBondContact OD1-OD1 3.37Å; D78-N80 PolarHBondContact OD2-ND2 3.28Å; D78-N80 PolarHBondContact OD2-OD1 2.9Å; N80-P82 VanDerWaalsContact O-CD 3.3Å; N80-P82 WeakPolarHBondContact O-CD 3.4Å
81D93.3Very high94Very high46 Ų4681.9 Ų81.925%0.24642%0.419CS..  trans-93.5108.9-175.7-174.8-5.7000109.8S79 N83 D84S79-D81 PolarHBondContact O-N 3.4Å; D81-N83 PolarHBondContact O-N 2.84Å; D81-N83 WeakPolarHBondContact OD1-CB 3.46Å; D81-N83 PolarHBondContact OD1-N 3.33Å; D81-N83 PolarHBondContact OD1-ND2 2.95Å; D81-D84 WeakPolarHBondContact O-CB 3.26Å; D81-D84 PolarHBondContact O-N 2.57Å
82P93.9Very high94Very high93 Ų9384.3 Ų84.360%0.60444%0.436SS*.G310 helixtrans-59.5-23.2179.6-22.935.3000112.9N80 D84 F85N80-P82 VanDerWaalsContact O-CD 3.3Å; N80-P82 WeakPolarHBondContact O-CD 3.4Å; P82-D84 PolarHBondContact O-N 3.31Å; P82-F85 PolarHBondContact O-N 3.37Å; P82-F85 VanDerWaalsContact O-N 3.09Å
83N95.5Very high94Very high91 Ų9185.1 Ų85.149%0.48744%0.441SS..G310 helixtrans-64.6-20.7177.1-63.1-59.9000112.8K67 D81 F85 I86K67-N83 WeakPolarHBondContact CE-O 3.3Å; K67-N83 PolarHBondContact NZ-O 3.49Å; D81-N83 PolarHBondContact O-N 2.84Å; D81-N83 WeakPolarHBondContact OD1-CB 3.46Å; D81-N83 PolarHBondContact OD1-N 3.33Å; D81-N83 PolarHBondContact OD1-ND2 2.95Å; N83-F85 PolarHBondContact O-N 3.45Å; N83-I86 PolarHBondContact O-N 3.05Å
84D96.5Very high94Very high0 Ų079.1 Ų79.10%042%0.416CS..G310 helixtrans-69.2-21176.3-72.4-27.9000112.3Q71 R74 S79 D81 P82 I87Q71-D84 WeakPolarHBondContact CG-OD2 3.4Å; R74-D84 IonicContact CZ-OD1 3.26Å; R74-D84 VanDerWaalsContact CZ-OD1 3.26Å; R74-D84 IonicContact CZ-OD2 3.88Å; R74-D84 IonicContact NH1-OD1 2.77Å; R74-D84 PolarHBondContact NH1-OD1 3.35Å; R74-D84 IonicContact NH1-OD2 2.74Å; R74-D84 PolarHBondContact NH1-OD2 3.02Å; R74-D84 IonicContact NH2-OD1 2.81Å; R74-D84 PolarHBondContact NH2-OD1 2.97Å; S79-D84 PolarHBondContact OG-OD2 2.85Å; D81-D84 WeakPolarHBondContact O-CB 3.26Å; D81-D84 PolarHBondContact O-N 2.57Å; P82-D84 PolarHBondContact O-N 3.31Å; D84-I87 WeakPolarHBondContact O-CD1 3.15Å
85F97.2Very high94Very high93 Ų9376.1 Ų76.141%0.40841%0.406SS..G310 helixtrans-92.8-9.1176.2-64.5-92.2000113.7P82 N83 I87 I93 Q95P82-F85 PolarHBondContact O-N 3.37Å; P82-F85 VanDerWaalsContact O-N 3.09Å; N83-F85 PolarHBondContact O-N 3.45Å; F85-I87 PolarHBondContact O-N 2.95Å; F85-I93 HydrophobicContact CB-CB 4.49Å; F85-I93 HydrophobicContact CD1-CB 4.21Å; F85-I93 HydrophobicContact CD1-CG2 4.03Å; F85-I93 WeakPolarHBondContact CD1-O 3.43Å; F85-I93 VanDerWaalsContact O-CG1 3.26Å; F85-I93 WeakPolarHBondContact O-CG1 3.49Å; F85-Q95 HydrophobicContact CE1-CB 3.72Å; F85-Q95 HydrophobicContact CZ-CB 4.07Å
86I97.6Very high94.1Very high111 Ų11173.3 Ų73.357%0.56939%0.387SS*.  trans-89.5103.6176-55.1174.2000109K67 N83K67-I86 PolarHBondContact NZ-O 2.9Å; N83-I86 PolarHBondContact O-N 3.05Å
87I97.9Very high94.2Very high3 Ų368.1 Ų68.12%0.01537%0.366CS..  trans-137.795.8-169.9-47.3-175.5000110.6L63 L64 K67 D84 F85 F90 I93 N158L63-I87 HydrophobicContact CD2-CB 4.32Å; L63-I87 HydrophobicContact CD2-CG2 3.11Å; L63-I87 HydrophobicContact CG-CG2 4.49Å; L64-I87 HydrophobicContact CD2-CB 4.29Å; L64-I87 HydrophobicContact CD2-CD1 4.02Å; L64-I87 HydrophobicContact CD2-CG2 3.79Å; K67-I87 HydrophobicContact CB-CD1 3.96Å; K67-I87 HydrophobicContact CB-CG1 4.24Å; K67-I87 HydrophobicContact CB-CG2 4.21Å; K67-I87 HydrophobicContact CD-CG1 4.29Å; K67-I87 HydrophobicContact CG-CD1 3.8Å; K67-I87 HydrophobicContact CG-CG1 3.83Å; D84-I87 WeakPolarHBondContact O-CD1 3.15Å; F85-I87 PolarHBondContact O-N 2.95Å; I87-F90 HydrophobicContact CB-CD2 4.44Å; I87-F90 HydrophobicContact CG2-CD2 4.34Å; I87-F90 WeakPolarHBondContact O-CD2 3.27Å; I87-F90 PolarHBondContact O-N 3.07Å; I87-I93 HydrophobicContact CB-CD1 4.22Å; I87-I93 HydrophobicContact CB-CG1 4.21Å; I87-I93 HydrophobicContact CD1-CD1 4.14Å; I87-I93 HydrophobicContact CD1-CG1 3.99Å; I87-I93 HydrophobicContact CD1-CG2 3.9Å; I87-I93 HydrophobicContact CG1-CD1 4.45Å; I87-I93 HydrophobicContact CG1-CG1 4.09Å; I87-N158 HydrophobicContact CD1-CB 4.15Å; I87-N158 WeakPolarHBondContact CD1-ND2 3.35Å
88G97.3Very high94.5Very high49 Ų4962.8 Ų62.851%0.50535%0.345SS..THydrogen-bonded Turntrans58.7-139.1-179.400000112.3
89D97.6Very high95.4Very high168 Ų16862.3 Ų62.390%0.89834%0.342SS*.THydrogen-bonded Turntrans-9513.6-179.1-53.4-43.3000113.1E91D89-E91 PolarHBondContact O-N 3.43Å
90F98.1Very high96.5Very high56 Ų5664 Ų6425%0.24634%0.343CS..  trans-69.7124.8178.3-68.3-59.6000110.9L64 I87 I93 E141 A160L64-F90 HydrophobicContact CD1-CE2 4.31Å; L64-F90 HydrophobicContact CD1-CZ 4.46Å; L64-F90 HydrophobicContact CD2-CD2 3.57Å; L64-F90 HydrophobicContact CD2-CE2 3.48Å; L64-F90 VanDerWaalsContact CD2-CE2 3.48Å; L64-F90 HydrophobicContact CD2-CZ 4.36Å; L64-F90 HydrophobicContact CG-CD2 4.3Å; L64-F90 HydrophobicContact CG-CE2 3.69Å; L64-F90 HydrophobicContact CG-CZ 4.26Å; I87-F90 HydrophobicContact CB-CD2 4.44Å; I87-F90 HydrophobicContact CG2-CD2 4.34Å; I87-F90 WeakPolarHBondContact O-CD2 3.27Å; I87-F90 PolarHBondContact O-N 3.07Å; F90-I93 HydrophobicContact CB-CD1 3.6Å; F90-I93 HydrophobicContact CB-CG1 4.29Å; F90-I93 HydrophobicContact CD2-CD1 3.93Å; F90-I93 HydrophobicContact CG-CD1 3.95Å; F90-E141 HydrophobicContact CE1-CG 4.5Å; F90-E141 WeakPolarHBondContact CE1-OE1 3.4Å; F90-E141 HydrophobicContact CZ-CB 4.47Å; F90-E141 WeakPolarHBondContact CZ-OE1 3.41Å; F90-A160 HydrophobicContact CB-CB 4.34Å; F90-A160 HydrophobicContact CD1-CB 3.45Å; F90-A160 VanDerWaalsContact CD1-CB 3.45Å; F90-A160 HydrophobicContact CD2-CB 4.27Å; F90-A160 HydrophobicContact CE1-CB 3.68Å; F90-A160 HydrophobicContact CE2-CB 4.49Å; F90-A160 HydrophobicContact CG-CB 3.78Å; F90-A160 HydrophobicContact CZ-CB 4.21Å
91E97Very high97.3Very high207 Ų20761.4 Ų61.497%0.96733%0.334SS*.SBendtrans-71.3-30-178.5-62.2-174.4171.500113.5D89D89-E91 PolarHBondContact O-N 3.43Å
92S97.9Very high97.6Very high55 Ų5562.8 Ų62.839%0.38534%0.344SS..  trans-145.8130.2-179.6171.30000110.6P161 G162S92-P161 WeakPolarHBondContact O-CA 3.4Å; S92-G162 PolarHBondContact O-N 3.38Å; S92-G162 PolarHBondContact OG-N 3.47Å
93I98.4Very high97.8Very high17 Ų1759.5 Ų59.59%0.08732%0.321CS..  trans-116.2122.1176.2-64-59.3000109.1L64 F85 I87 F90 N158 Y159 A160L64-I93 HydrophobicContact CD2-CD1 3.53Å; F85-I93 HydrophobicContact CB-CB 4.49Å; F85-I93 HydrophobicContact CD1-CB 4.21Å; F85-I93 HydrophobicContact CD1-CG2 4.03Å; F85-I93 WeakPolarHBondContact CD1-O 3.43Å; F85-I93 VanDerWaalsContact O-CG1 3.26Å; F85-I93 WeakPolarHBondContact O-CG1 3.49Å; I87-I93 HydrophobicContact CB-CD1 4.22Å; I87-I93 HydrophobicContact CB-CG1 4.21Å; I87-I93 HydrophobicContact CD1-CD1 4.14Å; I87-I93 HydrophobicContact CD1-CG1 3.99Å; I87-I93 HydrophobicContact CD1-CG2 3.9Å; I87-I93 HydrophobicContact CG1-CD1 4.45Å; I87-I93 HydrophobicContact CG1-CG1 4.09Å; F90-I93 HydrophobicContact CB-CD1 3.6Å; F90-I93 HydrophobicContact CB-CG1 4.29Å; F90-I93 HydrophobicContact CD2-CD1 3.93Å; F90-I93 HydrophobicContact CG-CD1 3.95Å; I93-N158 HydrophobicContact CG2-CB 4.22Å; I93-Y159 WeakPolarHBondContact CA-O 3.29Å; I93-A160 HydrophobicContact CD1-CB 3.95Å
94G98.1Very high97.9Very high5 Ų562.2 Ų62.25%0.05233%0.331CS..EExtended strand (participates in β ladder)trans-90.7155.8163.700000110.4N158 Y159G94-N158 WeakPolarHBondContact O-CA 3.02Å; G94-Y159 PolarHBondContact N-O 3.4Å; G94-Y159 WeakPolarHBondContact O-CD2 3.37Å; G94-Y159 PolarHBondContact O-N 2.95Å
95Q98.2Very high98Very high36 Ų3663.1 Ų63.117%0.16834%0.34CS..EExtended strand (participates in β ladder)trans-144.7131.9-178.1-173.7170.599.800112.1F85 L97 V156 C157 N158F85-Q95 HydrophobicContact CE1-CB 3.72Å; F85-Q95 HydrophobicContact CZ-CB 4.07Å; Q95-L97 HydrophobicContact CG-CD2 4.13Å; Q95-L97 HydrophobicContact CG-CG 4.18Å; Q95-V156 HydrophobicContact CG-CG1 4.01Å; Q95-C157 VanDerWaalsContact CA-O 3.31Å; Q95-C157 WeakPolarHBondContact CA-O 3.49Å; Q95-N158 PolarHBondContact NE2-OD1 3Å
96N98.4Very high98Very high3 Ų358.7 Ų58.72%0.01632%0.321CS..EExtended strand (participates in β ladder)trans-110.1141.6166.1-69.412.4000109.2W110 N130 Q133 C157 Y159N96-W110 HydrophobicContact CB-CD2 3.98Å; N96-W110 HydrophobicContact CB-CE3 3.87Å; N96-W110 HydrophobicContact CB-CH2 3.35Å; N96-W110 HydrophobicContact CB-CZ2 3.44Å; N96-W110 VanDerWaalsContact CB-CZ2 3.44Å; N96-W110 HydrophobicContact CB-CZ3 3.55Å; N96-N130 VanDerWaalsContact CB-OD1 3.22Å; N96-N130 WeakPolarHBondContact CB-OD1 3.4Å; N96-N130 VanDerWaalsContact ND2-CA 3.32Å; N96-N130 WeakPolarHBondContact ND2-CA 3.5Å; N96-N130 WeakPolarHBondContact ND2-CB 3.41Å; N96-N130 PolarHBondContact ND2-O 2.98Å; N96-N130 VanDerWaalsContact ND2-O 3.1Å; N96-Q133 WeakPolarHBondContact OD1-CB 3.39Å; N96-Q133 WeakPolarHBondContact OD1-CG 3.22Å; N96-C157 PolarHBondContact N-O 3.45Å; N96-C157 PolarHBondContact O-N 3Å; N96-Y159 HydrophobicContact CB-CE2 3.85Å; N96-Y159 PolarHBondContact ND2-OH 3.48Å
97L98Very high98.1Very high26 Ų2653.5 Ų53.514%0.13629%0.294CS..EExtended strand (participates in β ladder)trans-126142-179.6-63.3169.8000109.7Y77 Q95 W110 I155 V156Y77-L97 HydrophobicContact CE2-CB 3.88Å; Y77-L97 WeakPolarHBondContact O-CD1 3.46Å; Y77-L97 PolarHBondContact OH-O 2.85Å; Q95-L97 HydrophobicContact CG-CD2 4.13Å; Q95-L97 HydrophobicContact CG-CG 4.18Å; L97-W110 VanDerWaalsContact C-CZ2 3.49Å; L97-W110 PolarHBondContact O-NE1 3.06Å; L97-I155 WeakPolarHBondContact CA-O 3.46Å; L97-V156 HydrophobicContact CD2-CB 4.09Å; L97-V156 HydrophobicContact CD2-CG1 3.89Å; L97-V156 HydrophobicContact CD2-CG2 3.62Å
98A98.2Very high98.1Very high2 Ų259.1 Ų59.12%0.01732%0.318CS..EExtended strand (participates in β ladder)trans-143.4138172.300000110.9Y100 A106 W110 L154 I155A98-Y100 HydrophobicContact CB-CD2 4.43Å; A98-A106 HydrophobicContact CB-CB 3.54Å; A98-W110 HydrophobicContact CB-CZ2 3.74Å; A98-L154 WeakPolarHBondContact O-CA 3.35Å; A98-I155 HydrophobicContact CB-CB 4.29Å; A98-I155 PolarHBondContact N-O 3.42Å; A98-I155 PolarHBondContact O-N 3.23Å
99D98.2Very high98.2Very high82 Ų8259.9 Ų59.944%0.43931%0.311SS..EExtended strand (participates in β ladder)trans-114.299167.31793.6000107.8Y77 N152 Y153Y77-D99 HydrophobicContact CD2-CB 3.67Å; Y77-D99 HydrophobicContact CE2-CB 3.97Å; D99-N152 WeakPolarHBondContact OD1-CB 3.37Å; D99-N152 PolarHBondContact OD1-ND2 3.28Å; D99-Y153 WeakPolarHBondContact CA-O 3.44Å
100Y98.3Very high98.3Very high73 Ų7351.9 Ų51.929%0.28627%0.268SS..EExtended strand (participates in β ladder)trans-143.5147-168-110.9-91.8000112.6A98 T102 A106 D109 N152 Y153A98-Y100 HydrophobicContact CB-CD2 4.43Å; Y100-T102 VanDerWaalsContact C-N 3.25Å; Y100-T102 PolarHBondContact O-N 2.99Å; Y100-A106 HydrophobicContact CD2-CB 4.29Å; Y100-A106 HydrophobicContact CG-CB 4.09Å; Y100-D109 HydrophobicContact CE1-CB 4.49Å; Y100-D109 HydrophobicContact CE2-CB 3.63Å; Y100-D109 VanDerWaalsContact CE2-CG 3.41Å; Y100-D109 WeakPolarHBondContact OH-CB 3.43Å; Y100-D109 PolarHBondContact OH-OD1 3.37Å; Y100-N152 WeakPolarHBondContact O-CA 3.47Å; Y100-Y153 PolarHBondContact N-O 3.47Å; Y100-Y153 VanDerWaalsContact N-O 3.07Å; Y100-Y153 PolarHBondContact O-N 2.93Å
101P98.3Very high98.3Very high73 Ų7350.5 Ų50.547%0.47426%0.263SS..SBendtrans-59.9-32.9177.6-25.934.4000114.1Y153P101-Y153 WeakPolarHBondContact O-CD2 3.48Å
102T98.3Very high98.4Very high75 Ų7544 Ų4446%0.4623%0.233SC..SBendtrans-134.2150.2-177.669.70000111.5Y100 G105 A106Y100-T102 VanDerWaalsContact C-N 3.25Å; Y100-T102 PolarHBondContact O-N 2.99Å; T102-G105 PolarHBondContact O-N 3.26Å; T102-G105 PolarHBondContact OG1-N 3.2Å; T102-G105 VanDerWaalsContact OG1-N 3.13Å; T102-A106 PolarHBondContact O-N 2.77Å
103I98.2Very high98.4Very high24 Ų2442 Ų4212%0.12322%0.217CC..Hα-helixtrans-64.2-42.9177.3-68.3176.7000111.3I30 G105 A106 M107 Y146 I155I30-I103 HydrophobicContact CD1-CG2 3.78Å; I30-I103 HydrophobicContact CG1-CG2 3.42Å; I30-I103 VanDerWaalsContact CG1-CG2 3.42Å; I103-G105 VanDerWaalsContact C-N 3.32Å; I103-G105 PolarHBondContact O-N 3.2Å; I103-A106 WeakPolarHBondContact O-CB 3.3Å; I103-A106 PolarHBondContact O-N 3.07Å; I103-M107 WeakPolarHBondContact O-CG 3.29Å; I103-M107 PolarHBondContact O-N 3.04Å; I103-M107 VanDerWaalsContact O-N 3.09Å; I103-Y146 HydrophobicContact CD1-CD1 3.94Å; I103-Y146 HydrophobicContact CD1-CD2 3.99Å; I103-Y146 HydrophobicContact CD1-CE1 3.84Å; I103-Y146 HydrophobicContact CD1-CE2 3.88Å; I103-Y146 HydrophobicContact CD1-CG 4.03Å; I103-I155 HydrophobicContact CB-CD1 4.33Å; I103-I155 HydrophobicContact CG1-CD1 3.97Å
104E97.9Very high98.4Very high149 Ų14943.2 Ų43.270%0.69622%0.221SC*.Hα-helixtrans-64.3-36.6178.7-69.7-171.6153.500112.7M107 K108E104-M107 PolarHBondContact O-N 3.35Å; E104-K108 WeakPolarHBondContact O-CB 3.44Å; E104-K108 PolarHBondContact O-N 3.38Å
105G98.5Very high98.4Very high19 Ų1948.6 Ų48.620%0.19624%0.243CC..Hα-helixtrans-59.6-47.4174.900000111.6T102 I103 M107 K108 D109T102-G105 PolarHBondContact O-N 3.26Å; T102-G105 PolarHBondContact OG1-N 3.2Å; T102-G105 VanDerWaalsContact OG1-N 3.13Å; I103-G105 VanDerWaalsContact C-N 3.32Å; I103-G105 PolarHBondContact O-N 3.2Å; G105-M107 PolarHBondContact O-N 2.83Å; G105-K108 PolarHBondContact O-N 2.94Å; G105-D109 WeakPolarHBondContact O-CB 3.33Å; G105-D109 PolarHBondContact O-N 2.75Å
106A98.6Very high98.5Very high0 Ų049.7 Ų49.70%025%0.25CS..Hα-helixtrans-59.7-44.1175.600000113A98 Y100 T102 I103 K108 D109 W110 I155A98-A106 HydrophobicContact CB-CB 3.54Å; Y100-A106 HydrophobicContact CD2-CB 4.29Å; Y100-A106 HydrophobicContact CG-CB 4.09Å; T102-A106 PolarHBondContact O-N 2.77Å; I103-A106 WeakPolarHBondContact O-CB 3.3Å; I103-A106 PolarHBondContact O-N 3.07Å; A106-K108 VanDerWaalsContact C-N 3.3Å; A106-K108 PolarHBondContact O-N 2.96Å; A106-D109 WeakPolarHBondContact O-CB 3.35Å; A106-D109 PolarHBondContact O-N 3.23Å; A106-W110 PolarHBondContact O-N 3.19Å; A106-I155 HydrophobicContact CB-CD1 3.5Å; A106-I155 VanDerWaalsContact CB-CD1 3.5Å
107M98.7Very high98.5Very high2 Ų250.1 Ų50.11%0.0125%0.252CS..Hα-helixtrans-63.3-38.6178.3-66.8-56.492.400112.2I30 F33 I103 E104 G105 W110 L111I30-M107 HydrophobicContact CB-SD 4.12Å; I30-M107 HydrophobicContact CG1-CE 4.24Å; I30-M107 HydrophobicContact CG1-CG 4.34Å; I30-M107 HydrophobicContact CG1-SD 3.92Å; I30-M107 HydrophobicContact CG2-CE 4.42Å; I30-M107 HydrophobicContact CG2-SD 3.77Å; F33-M107 HydrophobicContact CB-CB 4.41Å; F33-M107 HydrophobicContact CB-CG 4.24Å; F33-M107 HydrophobicContact CD1-CB 3.65Å; F33-M107 HydrophobicContact CD1-CG 4.23Å; F33-M107 HydrophobicContact CD1-SD 4.49Å; F33-M107 HydrophobicContact CD2-CB 3.84Å; F33-M107 HydrophobicContact CD2-CG 4.45Å; F33-M107 HydrophobicContact CE1-CB 3.72Å; F33-M107 WeakPolarHBondContact CE1-O 3.49Å; F33-M107 HydrophobicContact CE2-CB 3.91Å; F33-M107 HydrophobicContact CG-CB 3.7Å; F33-M107 HydrophobicContact CG-CG 4.07Å; F33-M107 HydrophobicContact CZ-CB 3.85Å; F33-M107 WeakPolarHBondContact CZ-O 3.38Å; I103-M107 WeakPolarHBondContact O-CG 3.29Å; I103-M107 PolarHBondContact O-N 3.04Å; I103-M107 VanDerWaalsContact O-N 3.09Å; E104-M107 PolarHBondContact O-N 3.35Å; G105-M107 PolarHBondContact O-N 2.83Å; M107-W110 HydrophobicContact CE-CD2 4.1Å; M107-W110 HydrophobicContact CE-CE3 3.5Å; M107-W110 HydrophobicContact CE-CH2 3.81Å; M107-W110 HydrophobicContact CE-CZ2 4.36Å; M107-W110 HydrophobicContact CE-CZ3 3.37Å; M107-W110 HydrophobicContact SD-CE3 4.28Å; M107-W110 HydrophobicContact SD-CZ3 4.29Å; M107-L111 WeakPolarHBondContact O-CB 3.25Å; M107-L111 PolarHBondContact O-N 2.8Å; M107-L111 VanDerWaalsContact O-N 3.1Å
108K98.6Very high98.5Very high120 Ų12052 Ų5252%0.52226%0.261SS..Hα-helixtrans-68.9-42176.3-176.3176173.4-176.50111.5E104 G105 A106 L111 E112E104-K108 WeakPolarHBondContact O-CB 3.44Å; E104-K108 PolarHBondContact O-N 3.38Å; G105-K108 PolarHBondContact O-N 2.94Å; A106-K108 VanDerWaalsContact C-N 3.3Å; A106-K108 PolarHBondContact O-N 2.96Å; K108-L111 WeakPolarHBondContact O-CB 3.48Å; K108-L111 PolarHBondContact O-N 3.33Å; K108-E112 WeakPolarHBondContact CE-OE1 3.48Å; K108-E112 HydrophobicContact CG-CG 4.2Å; K108-E112 IonicContact NZ-OE1 2.69Å; K108-E112 WeakPolarHBondContact O-CB 3.48Å; K108-E112 VanDerWaalsContact O-CG 3.31Å; K108-E112 WeakPolarHBondContact O-CG 3.17Å; K108-E112 PolarHBondContact O-N 3.03Å
109D98.7Very high98.5Very high65 Ų6552.9 Ų52.935%0.34827%0.265SS..Hα-helixtrans-56-53.9176.1-173.675.9000111.4Y100 G105 A106 L111 E112 E113Y100-D109 HydrophobicContact CE1-CB 4.49Å; Y100-D109 HydrophobicContact CE2-CB 3.63Å; Y100-D109 VanDerWaalsContact CE2-CG 3.41Å; Y100-D109 WeakPolarHBondContact OH-CB 3.43Å; Y100-D109 PolarHBondContact OH-OD1 3.37Å; G105-D109 WeakPolarHBondContact O-CB 3.33Å; G105-D109 PolarHBondContact O-N 2.75Å; A106-D109 WeakPolarHBondContact O-CB 3.35Å; A106-D109 PolarHBondContact O-N 3.23Å; D109-L111 VanDerWaalsContact C-N 3.3Å; D109-L111 PolarHBondContact O-N 3.05Å; D109-E112 PolarHBondContact O-N 3.05Å; D109-E112 VanDerWaalsContact O-N 3.15Å; D109-E113 PolarHBondContact O-N 3.04Å
110W98.8Very high98.5Very high1 Ų156.7 Ų56.70%0.00428%0.28CS..Hα-helixtrans-58-39.7175-68.2-6.3000113.3N96 L97 A98 A106 M107 N130 Y131 M134 I155 C157N96-W110 HydrophobicContact CB-CD2 3.98Å; N96-W110 HydrophobicContact CB-CE3 3.87Å; N96-W110 HydrophobicContact CB-CH2 3.35Å; N96-W110 HydrophobicContact CB-CZ2 3.44Å; N96-W110 VanDerWaalsContact CB-CZ2 3.44Å; N96-W110 HydrophobicContact CB-CZ3 3.55Å; L97-W110 VanDerWaalsContact C-CZ2 3.49Å; L97-W110 PolarHBondContact O-NE1 3.06Å; A98-W110 HydrophobicContact CB-CZ2 3.74Å; A106-W110 PolarHBondContact O-N 3.19Å; M107-W110 HydrophobicContact CE-CD2 4.1Å; M107-W110 HydrophobicContact CE-CE3 3.5Å; M107-W110 HydrophobicContact CE-CH2 3.81Å; M107-W110 HydrophobicContact CE-CZ2 4.36Å; M107-W110 HydrophobicContact CE-CZ3 3.37Å; M107-W110 HydrophobicContact SD-CE3 4.28Å; M107-W110 HydrophobicContact SD-CZ3 4.29Å; W110-N130 HydrophobicContact CB-CB 3.65Å; W110-N130 HydrophobicContact CD2-CB 4.14Å; W110-N130 HydrophobicContact CG-CB 3.51Å; W110-Y131 WeakPolarHBondContact O-CA 3.32Å; W110-Y131 WeakPolarHBondContact O-CB 3.46Å; W110-Y131 PolarHBondContact O-N 2.91Å; W110-M134 HydrophobicContact CB-SD 3.59Å; W110-M134 VanDerWaalsContact CB-SD 3.59Å; W110-M134 HydrophobicContact CE3-SD 4.21Å; W110-I155 HydrophobicContact CH2-CG2 4.35Å; W110-C157 HydrophobicContact CH2-CB 3.89Å; W110-C157 HydrophobicContact CZ3-CB 3.96Å
111L98.8Very high98.5Very high27 Ų2759.7 Ų59.714%0.14130%0.295CS..Hα-helixtrans-64-48.4176.4173.159.6000110.9F33 V37 I46 M107 K108 D109 E113 Y114 Y131F33-L111 HydrophobicContact CE1-CB 4.05Å; F33-L111 HydrophobicContact CE1-CD2 4.15Å; F33-L111 HydrophobicContact CZ-CB 4.22Å; F33-L111 HydrophobicContact CZ-CD2 3.87Å; V37-L111 HydrophobicContact CB-CD1 4.46Å; V37-L111 HydrophobicContact CG1-CD1 3.8Å; V37-L111 HydrophobicContact CG2-CD1 3.81Å; V37-L111 HydrophobicContact CG2-CD2 4.05Å; V37-L111 HydrophobicContact CG2-CG 4.38Å; I46-L111 HydrophobicContact CD1-CD1 4.01Å; M107-L111 WeakPolarHBondContact O-CB 3.25Å; M107-L111 PolarHBondContact O-N 2.8Å; M107-L111 VanDerWaalsContact O-N 3.1Å; K108-L111 WeakPolarHBondContact O-CB 3.48Å; K108-L111 PolarHBondContact O-N 3.33Å; D109-L111 VanDerWaalsContact C-N 3.3Å; D109-L111 PolarHBondContact O-N 3.05Å; L111-E113 PolarHBondContact O-N 2.79Å; L111-Y114 HydrophobicContact CD1-CD1 4.16Å; L111-Y114 HydrophobicContact CG-CD1 4.24Å; L111-Y114 WeakPolarHBondContact O-CD1 3.43Å; L111-Y114 PolarHBondContact O-N 3.15Å; L111-Y131 HydrophobicContact CD1-CD2 4.35Å; L111-Y131 HydrophobicContact CD1-CE2 4.48Å
112E98.7Very high98.5Very high70 Ų7058.5 Ų58.533%0.32728%0.284SS..Hα-helixtrans-64.4-14.5-171.1-75.9-165.1176.400114.4K108 D109 Y114 K115K108-E112 WeakPolarHBondContact CE-OE1 3.48Å; K108-E112 HydrophobicContact CG-CG 4.2Å; K108-E112 IonicContact NZ-OE1 2.69Å; K108-E112 WeakPolarHBondContact O-CB 3.48Å; K108-E112 VanDerWaalsContact O-CG 3.31Å; K108-E112 WeakPolarHBondContact O-CG 3.17Å; K108-E112 PolarHBondContact O-N 3.03Å; D109-E112 PolarHBondContact O-N 3.05Å; D109-E112 VanDerWaalsContact O-N 3.15Å; E112-Y114 PolarHBondContact O-N 3.36Å; E112-Y114 VanDerWaalsContact O-N 3.08Å; E112-K115 HydrophobicContact CB-CD 4.45Å; E112-K115 VanDerWaalsContact O-CB 3.31Å; E112-K115 WeakPolarHBondContact O-CB 3.5Å; E112-K115 WeakPolarHBondContact O-CD 3.49Å; E112-K115 VanDerWaalsContact O-CG 3.24Å; E112-K115 WeakPolarHBondContact O-CG 3.22Å; E112-K115 PolarHBondContact O-N 2.04Å; E112-K115 IonicContact OE1-NZ 3.09Å; E112-K115 PolarHBondContact OE1-NZ 2.9Å; E112-K115 IonicContact OE2-NZ 3.79Å; E112-K115 PolarHBondContact OE2-NZ 2.89Å
113E98.8Very high98.5Very high14 Ų1460.3 Ų60.37%0.06529%0.288CS..G310 helixtrans-56.3-17.3166.6-70-179.4-171.900113.9D109 L111 K115 N116 Y117 D127 C128 K129 N130 Y131D109-E113 PolarHBondContact O-N 3.04Å; L111-E113 PolarHBondContact O-N 2.79Å; E113-K115 PolarHBondContact O-N 2.96Å; E113-N116 WeakPolarHBondContact O-CB 3.32Å; E113-N116 PolarHBondContact O-N 2.79Å; E113-Y117 PolarHBondContact O-N 3.49Å; E113-D127 WeakPolarHBondContact CG-O 3.37Å; E113-C128 VanDerWaalsContact OE2-CA 3.27Å; E113-C128 WeakPolarHBondContact OE2-CA 3.05Å; E113-K129 PolarHBondContact OE2-N 3.36Å; E113-N130 WeakPolarHBondContact OE1-CB 3.41Å; E113-N130 PolarHBondContact OE1-ND2 3.17Å; E113-N130 WeakPolarHBondContact OE2-CA 3.45Å; E113-N130 WeakPolarHBondContact OE2-CB 3.36Å; E113-N130 PolarHBondContact OE2-N 3.19Å; E113-Y131 PolarHBondContact OE2-N 2.92Å
114Y98.7Very high98.5Very high42 Ų4261.9 Ų61.917%0.16530%0.3CS..G310 helixtrans-54.2-27.5170.380.4-106.7000112.6I46 P47 Q49 L111 E112 N116 Y117I46-Y114 HydrophobicContact CG2-CD1 3.82Å; I46-Y114 HydrophobicContact CG2-CD2 3.82Å; I46-Y114 HydrophobicContact CG2-CE1 4.46Å; I46-Y114 HydrophobicContact CG2-CE2 4.45Å; I46-Y114 HydrophobicContact CG2-CG 3.53Å; P47-Y114 HydrophobicContact CB-CE2 4.11Å; P47-Y114 HydrophobicContact CG-CE2 4.32Å; P47-Y114 WeakPolarHBondContact O-CD2 3.19Å; P47-Y114 WeakPolarHBondContact O-CE2 3.47Å; Q49-Y114 HydrophobicContact CG-CD2 4.43Å; Q49-Y114 PolarHBondContact NE2-O 2.85Å; L111-Y114 HydrophobicContact CD1-CD1 4.16Å; L111-Y114 HydrophobicContact CG-CD1 4.24Å; L111-Y114 WeakPolarHBondContact O-CD1 3.43Å; L111-Y114 PolarHBondContact O-N 3.15Å; E112-Y114 PolarHBondContact O-N 3.36Å; E112-Y114 VanDerWaalsContact O-N 3.08Å; Y114-N116 PolarHBondContact O-N 2.93Å; Y114-Y117 PolarHBondContact O-N 2.68Å
115K98.6Very high98.5Very high118 Ų11861.3 Ų61.351%0.51330%0.302SS..G310 helixtrans-66.7-25.1178.3-62.1169.1-172.8170.60111.8E112 E113E112-K115 HydrophobicContact CB-CD 4.45Å; E112-K115 VanDerWaalsContact O-CB 3.31Å; E112-K115 WeakPolarHBondContact O-CB 3.5Å; E112-K115 WeakPolarHBondContact O-CD 3.49Å; E112-K115 VanDerWaalsContact O-CG 3.24Å; E112-K115 WeakPolarHBondContact O-CG 3.22Å; E112-K115 PolarHBondContact O-N 2.04Å; E112-K115 IonicContact OE1-NZ 3.09Å; E112-K115 PolarHBondContact OE1-NZ 2.9Å; E112-K115 IonicContact OE2-NZ 3.79Å; E112-K115 PolarHBondContact OE2-NZ 2.89Å; E113-K115 PolarHBondContact O-N 2.96Å
116N98.6Very high98.4Very high59 Ų5963.6 Ų63.632%0.31633%0.325SS..THydrogen-bonded Turntrans-90.8-16.3-178.3-59.3-22.6000112.4E113 Y114 C124 N125 D127 C128E113-N116 WeakPolarHBondContact O-CB 3.32Å; E113-N116 PolarHBondContact O-N 2.79Å; Y114-N116 PolarHBondContact O-N 2.93Å; N116-C124 WeakPolarHBondContact O-CA 3.3Å; N116-N125 WeakPolarHBondContact CB-O 3.27Å; N116-N125 PolarHBondContact O-N 2.83Å; N116-D127 WeakPolarHBondContact CB-O 3.37Å; N116-D127 PolarHBondContact ND2-O 3.13Å; N116-C128 VanDerWaalsContact C-SG 3.56Å
117Y98.8Very high98.4Very high12 Ų1267 Ų675%0.04734%0.344CS..EExtended strand (participates in β ladder)trans-96.3122.2-171.5-174.7-120.9000112.8Q49 E113 Y114 F119 N122 Q123 C128 Y131 K132 P168Q49-Y117 PolarHBondContact NE2-O 3.16Å; E113-Y117 PolarHBondContact O-N 3.49Å; Y114-Y117 PolarHBondContact O-N 2.68Å; Y117-F119 HydrophobicContact CD1-CB 4.45Å; Y117-F119 HydrophobicContact CE1-CB 3.98Å; Y117-F119 AromaticContact CE1-CD2 3.91Å; Y117-F119 HydrophobicContact CE1-CD2 3.91Å; Y117-F119 HydrophobicContact CE1-CG 4.33Å; Y117-N122 PolarHBondContact OH-OD1 3.29Å; Y117-Q123 WeakPolarHBondContact CD2-O 3.27Å; Y117-C128 HydrophobicContact CD2-CB 4.31Å; Y117-Y131 HydrophobicContact CD1-CD1 4.45Å; Y117-Y131 HydrophobicContact CD1-CE1 4.01Å; Y117-K132 HydrophobicContact CD2-CD 4.16Å; Y117-K132 HydrophobicContact CD2-CG 4.4Å; Y117-K132 HydrophobicContact CE2-CD 3.85Å; Y117-K132 HydrophobicContact CE2-CG 4.33Å; Y117-P168 HydrophobicContact CE1-CG 4.19Å; Y117-P168 VanDerWaalsContact OH-CD 3.27Å; Y117-P168 WeakPolarHBondContact OH-CD 3.5Å
118N98.6Very high98.4Very high64 Ų6467.1 Ų67.134%0.34235%0.345SS..EExtended strand (participates in β ladder)trans-97.2105168.1-175.5-46.4000109.7E120 K121 N122 Q123N118-E120 PolarHBondContact OD1-N 3.17Å; N118-E120 VanDerWaalsContact OD1-N 3.1Å; N118-K121 PolarHBondContact OD1-N 3.49Å; N118-N122 VanDerWaalsContact O-CA 3.32Å; N118-N122 WeakPolarHBondContact O-CA 3.44Å; N118-N122 PolarHBondContact O-N 2.95Å; N118-Q123 HydrophobicContact CB-CB 4.5Å; N118-Q123 PolarHBondContact N-O 3.49Å; N118-Q123 PolarHBondContact O-N 2.97Å
119F98.6Very high98.4Very high21 Ų2168.5 Ų68.59%0.09235%0.351CS..THydrogen-bonded Turntrans-63.1-43.2-179.3-173.3-78.5000112.6P50 Y117 K121 N122 R167 P168 Y169 A171P50-F119 HydrophobicContact CG-CB 3.78Å; P50-F119 HydrophobicContact CG-CD1 3.4Å; P50-F119 VanDerWaalsContact CG-CD1 3.4Å; P50-F119 HydrophobicContact CG-CD2 3.75Å; P50-F119 HydrophobicContact CG-CE1 3.83Å; P50-F119 HydrophobicContact CG-CE2 4.16Å; P50-F119 HydrophobicContact CG-CG 3.35Å; P50-F119 HydrophobicContact CG-CZ 4.19Å; Y117-F119 HydrophobicContact CD1-CB 4.45Å; Y117-F119 HydrophobicContact CE1-CB 3.98Å; Y117-F119 AromaticContact CE1-CD2 3.91Å; Y117-F119 HydrophobicContact CE1-CD2 3.91Å; Y117-F119 HydrophobicContact CE1-CG 4.33Å; F119-K121 VanDerWaalsContact C-N 3.33Å; F119-K121 PolarHBondContact O-N 3.32Å; F119-N122 PolarHBondContact O-N 2.86Å; F119-R167 HydrophobicContact CE2-CB 4.18Å; F119-R167 HydrophobicContact CZ-CB 4.19Å; F119-R167 WeakPolarHBondContact O-CD 3.4Å; F119-R167 PolarHBondContact O-NE 3.02Å; F119-P168 HydrophobicContact CE2-CG 4.48Å; F119-Y169 AromaticContact CD2-CE2 3.97Å; F119-Y169 HydrophobicContact CD2-CE2 3.97Å; F119-Y169 AromaticContact CD2-CZ 3.98Å; F119-Y169 AromaticContact CE2-CD2 3.58Å; F119-Y169 HydrophobicContact CE2-CD2 3.58Å; F119-Y169 HydrophobicContact CE2-CE1 4.3Å; F119-Y169 AromaticContact CE2-CE2 3.3Å; F119-Y169 HydrophobicContact CE2-CE2 3.3Å; F119-Y169 HydrophobicContact CE2-CG 4.21Å; F119-Y169 AromaticContact CE2-CZ 3.7Å; F119-Y169 AromaticContact CZ-CD2 3.97Å; F119-Y169 HydrophobicContact CZ-CD2 3.97Å; F119-Y169 AromaticContact CZ-CE2 3.91Å; F119-Y169 HydrophobicContact CZ-CE2 3.91Å; F119-Y169 WeakPolarHBondContact CZ-O 3.26Å; F119-A171 HydrophobicContact CE1-CB 4.04Å; F119-A171 HydrophobicContact CZ-CB 4.17Å
120E97.4Very high98.4Very high163 Ų16366.1 Ų66.176%0.76234%0.338SS*.THydrogen-bonded Turntrans-60.8-41.9-176.6-67.8-175.417600112.2N118 R167N118-E120 PolarHBondContact OD1-N 3.17Å; N118-E120 VanDerWaalsContact OD1-N 3.1Å; E120-R167 PolarHBondContact O-NH2 2.97Å
121K98Very high98.4Very high136 Ų13666 Ų6659%0.59134%0.338SS*.THydrogen-bonded Turntrans-90.1-8.5179.1-60.6-175.7-178.6179.20113.5N118 F119 Q123N118-K121 PolarHBondContact OD1-N 3.49Å; F119-K121 VanDerWaalsContact C-N 3.33Å; F119-K121 PolarHBondContact O-N 3.32Å; K121-Q123 HydrophobicContact CB-CB 4.12Å; K121-Q123 HydrophobicContact CB-CG 3.84Å; K121-Q123 VanDerWaalsContact CD-OE1 3.32Å; K121-Q123 PolarHBondContact O-N 3.03Å
122N98.4Very high98.4Very high47 Ų4765.8 Ų65.825%0.25134%0.335SS..THydrogen-bonded Turntrans49.546.3-166-16834.5000112.1Y117 N118 F119 E165 R167Y117-N122 PolarHBondContact OH-OD1 3.29Å; N118-N122 VanDerWaalsContact O-CA 3.32Å; N118-N122 WeakPolarHBondContact O-CA 3.44Å; N118-N122 PolarHBondContact O-N 2.95Å; F119-N122 PolarHBondContact O-N 2.86Å; N122-E165 PolarHBondContact ND2-O 2.93Å; N122-R167 HydrophobicContact CB-CG 3.88Å
123Q98.4Very high98.4Very high113 Ų11362.6 Ų62.653%0.52832%0.32SS..EExtended strand (participates in β ladder)trans-116.4146.7-176.8-76.7177-17.700110.8Y117 N118 K121Y117-Q123 WeakPolarHBondContact CD2-O 3.27Å; N118-Q123 HydrophobicContact CB-CB 4.5Å; N118-Q123 PolarHBondContact N-O 3.49Å; N118-Q123 PolarHBondContact O-N 2.97Å; K121-Q123 HydrophobicContact CB-CB 4.12Å; K121-Q123 HydrophobicContact CB-CG 3.84Å; K121-Q123 VanDerWaalsContact CD-OE1 3.32Å; K121-Q123 PolarHBondContact O-N 3.03Å
124C98.3Very high98.4Very high58 Ų5862 Ų6239%0.39232%0.317SS..EExtended strand (participates in β ladder)trans-119.1132.6175-174.50000110N116 G126 C128N116-C124 WeakPolarHBondContact O-CA 3.3Å; C124-G126 VanDerWaalsContact SG-C 3.57Å; C124-G126 PolarHBondContact SG-O 2.84Å; C124-C128 VanDerWaalsContact CA-SG 3.55Å; C124-C128 HydrophobicContact CB-CB 3.79Å; C124-C128 WeakPolarHBondContact CB-SG 3.42Å; C124-C128 WeakPolarHBondContact SG-CB 3.43Å; C124-C128 PolarHBondContact SG-N 3.38Å; C124-C128 CovalentContact SG-SG 2.02Å; C124-C128 PolarHBondContact SG-SG 2.92Å
125N98Very high98.4Very high136 Ų13660 Ų6073%0.72731%0.31SS*.SBendtrans-10684.6170.8-177.337.5000109.9N116N116-N125 WeakPolarHBondContact CB-O 3.27Å; N116-N125 PolarHBondContact O-N 2.83Å
126G97.2Very high98.4Very high67 Ų6755 Ų5569%0.69129%0.288SS*.SBendtrans113.4-135.5-171.900000110.9C124C124-G126 VanDerWaalsContact SG-C 3.57Å; C124-G126 PolarHBondContact SG-O 2.84Å
127D97.5Very high98.4Very high73 Ų7354.2 Ų54.239%0.3928%0.284SS..  trans-100.4140.5172.5-156.2-7.9000111.3E113 N116 K129E113-D127 WeakPolarHBondContact CG-O 3.37Å; N116-D127 WeakPolarHBondContact CB-O 3.37Å; N116-D127 PolarHBondContact ND2-O 3.13Å; D127-K129 WeakPolarHBondContact OD1-CB 3.26Å; D127-K129 WeakPolarHBondContact OD1-CG 3.04Å; D127-K129 PolarHBondContact OD1-N 2.98Å
128C98.6Very high98.4Very high3 Ų357 Ų572%0.0230%0.302CS..  trans-140.4-0.3177.2-56.20000112.2E113 N116 Y117 C124 N130 K132E113-C128 VanDerWaalsContact OE2-CA 3.27Å; E113-C128 WeakPolarHBondContact OE2-CA 3.05Å; N116-C128 VanDerWaalsContact C-SG 3.56Å; Y117-C128 HydrophobicContact CD2-CB 4.31Å; C124-C128 VanDerWaalsContact CA-SG 3.55Å; C124-C128 HydrophobicContact CB-CB 3.79Å; C124-C128 WeakPolarHBondContact CB-SG 3.42Å; C124-C128 WeakPolarHBondContact SG-CB 3.43Å; C124-C128 PolarHBondContact SG-N 3.38Å; C124-C128 CovalentContact SG-SG 2.02Å; C124-C128 PolarHBondContact SG-SG 2.92Å; C128-N130 VanDerWaalsContact C-N 3.35Å; C128-N130 PolarHBondContact O-N 2.91Å; C128-K132 HydrophobicContact CB-CD 4.33Å; C128-K132 HydrophobicContact CB-CG 4.36Å; C128-K132 VanDerWaalsContact O-CB 3.3Å; C128-K132 WeakPolarHBondContact O-CB 3.36Å; C128-K132 VanDerWaalsContact O-CG 3.26Å; C128-K132 WeakPolarHBondContact O-CG 3.48Å; C128-K132 PolarHBondContact O-N 2.98Å
129K98.3Very high98.4Very high150 Ų15054 Ų5465%0.65229%0.286SS*.Hα-helixtrans-63.6-44.3-171.1-67.6177.8-172.3-60.80110.4E113 D127 K132 Q133E113-K129 PolarHBondContact OE2-N 3.36Å; D127-K129 WeakPolarHBondContact OD1-CB 3.26Å; D127-K129 WeakPolarHBondContact OD1-CG 3.04Å; D127-K129 PolarHBondContact OD1-N 2.98Å; K129-K132 PolarHBondContact O-N 2.92Å; K129-Q133 WeakPolarHBondContact O-CB 3.25Å; K129-Q133 PolarHBondContact O-N 2.86Å
130N98.6Very high98.4Very high14 Ų1456.7 Ų56.78%0.07530%0.298CS..Hα-helixtrans-66.9-46.9-177.6-60.1-63000110.9N96 W110 E113 C128 Q133 M134N96-N130 VanDerWaalsContact CB-OD1 3.22Å; N96-N130 WeakPolarHBondContact CB-OD1 3.4Å; N96-N130 VanDerWaalsContact ND2-CA 3.32Å; N96-N130 WeakPolarHBondContact ND2-CA 3.5Å; N96-N130 WeakPolarHBondContact ND2-CB 3.41Å; N96-N130 PolarHBondContact ND2-O 2.98Å; N96-N130 VanDerWaalsContact ND2-O 3.1Å; W110-N130 HydrophobicContact CB-CB 3.65Å; W110-N130 HydrophobicContact CD2-CB 4.14Å; W110-N130 HydrophobicContact CG-CB 3.51Å; E113-N130 WeakPolarHBondContact OE1-CB 3.41Å; E113-N130 PolarHBondContact OE1-ND2 3.17Å; E113-N130 WeakPolarHBondContact OE2-CA 3.45Å; E113-N130 WeakPolarHBondContact OE2-CB 3.36Å; E113-N130 PolarHBondContact OE2-N 3.19Å; C128-N130 VanDerWaalsContact C-N 3.35Å; C128-N130 PolarHBondContact O-N 2.91Å; N130-Q133 PolarHBondContact O-N 2.98Å; N130-M134 VanDerWaalsContact O-CG 3.22Å; N130-M134 WeakPolarHBondContact O-CG 3.4Å; N130-M134 PolarHBondContact O-N 2.67Å
131Y98.8Very high98.5Very high0 Ų051.2 Ų51.20%027%0.273CS..Hα-helixtrans-60.9-49.7176.7168-108.2000111.9I46 Q49 W110 L111 E113 Y117 Q133 M134 V135I46-Y131 HydrophobicContact CG2-CE2 4.28Å; Q49-Y131 WeakPolarHBondContact CG-OH 3.37Å; W110-Y131 WeakPolarHBondContact O-CA 3.32Å; W110-Y131 WeakPolarHBondContact O-CB 3.46Å; W110-Y131 PolarHBondContact O-N 2.91Å; L111-Y131 HydrophobicContact CD1-CD2 4.35Å; L111-Y131 HydrophobicContact CD1-CE2 4.48Å; E113-Y131 PolarHBondContact OE2-N 2.92Å; Y117-Y131 HydrophobicContact CD1-CD1 4.45Å; Y117-Y131 HydrophobicContact CD1-CE1 4.01Å; Y131-Q133 VanDerWaalsContact C-N 3.31Å; Y131-Q133 PolarHBondContact O-N 2.89Å; Y131-M134 WeakPolarHBondContact O-CB 3.48Å; Y131-M134 PolarHBondContact O-N 2.94Å; Y131-M134 VanDerWaalsContact O-N 3.12Å; Y131-V135 HydrophobicContact CD2-CG1 4.3Å; Y131-V135 HydrophobicContact CE1-CG2 4.07Å; Y131-V135 HydrophobicContact CE2-CG1 3.72Å; Y131-V135 HydrophobicContact CE2-CG2 4.07Å; Y131-V135 WeakPolarHBondContact O-CG2 3.15Å; Y131-V135 PolarHBondContact O-N 3.11Å; Y131-V135 VanDerWaalsContact O-N 3.15Å
132K98.8Very high98.5Very high22 Ų2244.8 Ų44.810%0.09625%0.245CC..Hα-helixtrans-56.9-45.7-178.7-77.4-176.869.1-179.20111.1Y117 C128 K129 M134 V135 W136 E165 D166Y117-K132 HydrophobicContact CD2-CD 4.16Å; Y117-K132 HydrophobicContact CD2-CG 4.4Å; Y117-K132 HydrophobicContact CE2-CD 3.85Å; Y117-K132 HydrophobicContact CE2-CG 4.33Å; C128-K132 HydrophobicContact CB-CD 4.33Å; C128-K132 HydrophobicContact CB-CG 4.36Å; C128-K132 VanDerWaalsContact O-CB 3.3Å; C128-K132 WeakPolarHBondContact O-CB 3.36Å; C128-K132 VanDerWaalsContact O-CG 3.26Å; C128-K132 WeakPolarHBondContact O-CG 3.48Å; C128-K132 PolarHBondContact O-N 2.98Å; K129-K132 PolarHBondContact O-N 2.92Å; K132-M134 PolarHBondContact O-N 3.46Å; K132-V135 CarbonylContact O-C 3.58Å; K132-V135 PolarHBondContact O-N 2.83Å; K132-W136 PolarHBondContact O-N 3.48Å; K132-E165 PolarHBondContact NZ-O 3.25Å; K132-D166 WeakPolarHBondContact CE-O 3.39Å; K132-D166 PolarHBondContact NZ-O 3.18Å
133Q98.8Very high98.5Very high2 Ų242.5 Ų42.51%0.00923%0.233CC..Hα-helixtrans-63.8-40.3177.1-179.258.492.200112.5N96 K129 N130 Y131 V135 W136 T139 Y159N96-Q133 WeakPolarHBondContact OD1-CB 3.39Å; N96-Q133 WeakPolarHBondContact OD1-CG 3.22Å; K129-Q133 WeakPolarHBondContact O-CB 3.25Å; K129-Q133 PolarHBondContact O-N 2.86Å; N130-Q133 PolarHBondContact O-N 2.98Å; Y131-Q133 VanDerWaalsContact C-N 3.31Å; Y131-Q133 PolarHBondContact O-N 2.89Å; Q133-V135 VanDerWaalsContact C-N 3.27Å; Q133-V135 PolarHBondContact O-N 2.71Å; Q133-W136 WeakPolarHBondContact O-CB 3.39Å; Q133-W136 PolarHBondContact O-N 2.89Å; Q133-T139 PolarHBondContact NE2-OG1 2.03Å; Q133-Y159 HydrophobicContact CG-CD1 4.16Å; Q133-Y159 HydrophobicContact CG-CD2 3.26Å; Q133-Y159 HydrophobicContact CG-CE1 4.31Å; Q133-Y159 HydrophobicContact CG-CE2 3.45Å; Q133-Y159 VanDerWaalsContact CG-CE2 3.45Å; Q133-Y159 HydrophobicContact CG-CG 3.63Å
134M98.9Very high98.5Very high1 Ų137.1 Ų37.11%0.00521%0.208CC..Hα-helixtrans-60.1-36.9177.4-71.9176.877.600112.7F33 V37 R38 W110 N130 Y131 K132F33-M134 HydrophobicContact CD1-CE 3.79Å; F33-M134 HydrophobicContact CE1-CE 3.86Å; V37-M134 HydrophobicContact CB-CE 4.26Å; V37-M134 HydrophobicContact CG1-CE 4.32Å; V37-M134 HydrophobicContact CG2-CE 3.91Å; R38-M134 VanDerWaalsContact CG-O 3.31Å; R38-M134 WeakPolarHBondContact CG-O 3.43Å; R38-M134 PolarHBondContact NH1-O 3.47Å; W110-M134 HydrophobicContact CB-SD 3.59Å; W110-M134 VanDerWaalsContact CB-SD 3.59Å; W110-M134 HydrophobicContact CE3-SD 4.21Å; N130-M134 VanDerWaalsContact O-CG 3.22Å; N130-M134 WeakPolarHBondContact O-CG 3.4Å; N130-M134 PolarHBondContact O-N 2.67Å; Y131-M134 WeakPolarHBondContact O-CB 3.48Å; Y131-M134 PolarHBondContact O-N 2.94Å; Y131-M134 VanDerWaalsContact O-N 3.12Å; K132-M134 PolarHBondContact O-N 3.46Å
135V98.8Very high98.5Very high0 Ų034.4 Ų34.40%019%0.19CC..THydrogen-bonded Turntrans-100.611.1-179-57.40000113.9V37 V41 L55 Y131 K132 Q133 N137 P168 Y169V37-V135 HydrophobicContact CG1-CG1 3.72Å; V41-V135 HydrophobicContact CB-CG1 4.28Å; V41-V135 HydrophobicContact CG1-CB 4.32Å; V41-V135 HydrophobicContact CG1-CG1 4.01Å; V41-V135 HydrophobicContact CG2-CG1 4.48Å; L55-V135 WeakPolarHBondContact CD2-O 3.08Å; Y131-V135 HydrophobicContact CD2-CG1 4.3Å; Y131-V135 HydrophobicContact CE1-CG2 4.07Å; Y131-V135 HydrophobicContact CE2-CG1 3.72Å; Y131-V135 HydrophobicContact CE2-CG2 4.07Å; Y131-V135 WeakPolarHBondContact O-CG2 3.15Å; Y131-V135 PolarHBondContact O-N 3.11Å; Y131-V135 VanDerWaalsContact O-N 3.15Å; K132-V135 CarbonylContact O-C 3.58Å; K132-V135 PolarHBondContact O-N 2.83Å; Q133-V135 VanDerWaalsContact C-N 3.27Å; Q133-V135 PolarHBondContact O-N 2.71Å; V135-N137 PolarHBondContact O-N 2.85Å; V135-P168 HydrophobicContact CG2-CB 3.83Å; V135-P168 HydrophobicContact CG2-CG 3.87Å; V135-Y169 HydrophobicContact CB-CD1 4.26Å; V135-Y169 HydrophobicContact CB-CE1 4.12Å; V135-Y169 HydrophobicContact CG2-CD1 4.06Å; V135-Y169 HydrophobicContact CG2-CE1 3.75Å
136W98.8Very high98.6Very high14 Ų1430.2 Ų30.25%0.05316%0.164CC..  trans-64.3128.2-178-159.4-105.6000112.5R38 K132 Q133 T138 D163 S164 D166 P168R38-W136 VanDerWaalsContact CZ-O 3.27Å; R38-W136 PolarHBondContact NH1-O 3.34Å; R38-W136 PolarHBondContact NH2-O 3.45Å; K132-W136 PolarHBondContact O-N 3.48Å; Q133-W136 WeakPolarHBondContact O-CB 3.39Å; Q133-W136 PolarHBondContact O-N 2.89Å; W136-T138 VanDerWaalsContact CD1-OG1 3.28Å; W136-T138 PolarHBondContact NE1-OG1 2.94Å; W136-D163 HydrophobicContact CB-CB 4.43Å; W136-D163 HydrophobicContact CD2-CB 3.39Å; W136-D163 HydrophobicContact CE3-CB 3.4Å; W136-D163 HydrophobicContact CG-CB 3.83Å; W136-D163 HydrophobicContact CH2-CB 4.2Å; W136-D163 HydrophobicContact CZ2-CB 4.18Å; W136-D163 HydrophobicContact CZ3-CB 3.82Å; W136-S164 VanDerWaalsContact CH2-N 3.27Å; W136-S164 VanDerWaalsContact CH2-O 3.3Å; W136-S164 WeakPolarHBondContact CH2-O 3.42Å; W136-S164 VanDerWaalsContact CH2-OG 3.27Å; W136-S164 WeakPolarHBondContact CH2-OG 3.44Å; W136-S164 VanDerWaalsContact CZ2-OG 3.27Å; W136-S164 WeakPolarHBondContact CZ2-OG 3.35Å; W136-D166 HydrophobicContact CH2-CB 4.03Å; W136-D166 WeakPolarHBondContact CH2-O 3.26Å; W136-D166 WeakPolarHBondContact CZ3-O 3.44Å; W136-P168 CarbonylContact C-O 3.52Å; W136-P168 WeakPolarHBondContact CA-O 3.35Å; W136-P168 HydrophobicContact CD2-CB 4.45Å; W136-P168 HydrophobicContact CE3-CB 3.55Å; W136-P168 VanDerWaalsContact CZ3-CA 3.45Å; W136-P168 HydrophobicContact CZ3-CB 3.95Å
137N98.7Very high98.6Very high43 Ų4329.7 Ų29.723%0.2314%0.144CC..SBendtrans-70.7-38-16667.5-19.9000113.7L55 T56 V135 P168L55-N137 HydrophobicContact CD2-CB 3.77Å; T56-N137 WeakPolarHBondContact CB-O 3.08Å; T56-N137 PolarHBondContact N-O 3.42Å; T56-N137 PolarHBondContact OG1-O 3.25Å; T56-N137 VanDerWaalsContact OG1-O 3.05Å; V135-N137 PolarHBondContact O-N 2.85Å; N137-P168 WeakPolarHBondContact CB-O 3.47Å; N137-P168 PolarHBondContact N-O 2.74Å; N137-P168 PolarHBondContact OD1-O 2.81Å
138T98.6Very high98.6Very high71 Ų7130.4 Ų30.444%0.43614%0.143SC..SBendtrans-85.8-18.5-176.354.40000113.3W136 E140 P161W136-T138 VanDerWaalsContact CD1-OG1 3.28Å; W136-T138 PolarHBondContact NE1-OG1 2.94Å; T138-E140 PolarHBondContact O-N 3.44Å; T138-E140 VanDerWaalsContact O-N 3.13Å; T138-P161 WeakPolarHBondContact O-CD 2.89Å
139T98.9Very high98.6Very high0 Ų032.1 Ų32.10%016%0.155CC..  trans-56.6120.6175.4-620000110.2R38 L58 Q133 Y159 P161R38-T139 PolarHBondContact NH2-O 3.13Å; L58-T139 HydrophobicContact CD2-CG2 3.79Å; Q133-T139 PolarHBondContact NE2-OG1 2.03Å; T139-Y159 HydrophobicContact CG2-CD1 4.09Å; T139-Y159 HydrophobicContact CG2-CG 4.4Å; T139-P161 PolarHBondContact OG1-O 2.98Å
140E98.6Very high98.6Very high77 Ų7728 Ų2836%0.3615%0.154SC..  trans-110-37.8-176-178.2168174.900111.5T56 L58 K59 T138 A160T56-E140 HydrophobicContact CG2-CB 3.77Å; T56-E140 HydrophobicContact CG2-CG 3.81Å; L58-E140 CarbonylContact C-O 3.44Å; L58-E140 VanDerWaalsContact CA-O 3.29Å; L58-E140 WeakPolarHBondContact CA-O 3.32Å; K59-E140 HydrophobicContact CD-CG 4.42Å; K59-E140 WeakPolarHBondContact CE-OE1 3.43Å; K59-E140 PolarHBondContact N-O 3.05Å; K59-E140 IonicContact NZ-OE1 2.68Å; K59-E140 PolarHBondContact NZ-OE1 3.09Å; T138-E140 PolarHBondContact O-N 3.44Å; T138-E140 VanDerWaalsContact O-N 3.13Å; E140-A160 PolarHBondContact N-O 3.22Å
141E98.7Very high98.5Very high49 Ų4936.3 Ų36.323%0.22919%0.19CC..EExtended strand (participates in β ladder)trans-116138.4-174-59.4-149.6-117.400111.2K59 N61 L64 F90 Y159 A160K59-E141 WeakPolarHBondContact O-CA 3.44Å; N61-E141 HydrophobicContact CB-CB 4.1Å; N61-E141 WeakPolarHBondContact CB-OE2 3.47Å; N61-E141 PolarHBondContact ND2-OE2 2.84Å; L64-E141 HydrophobicContact CD1-CB 3.86Å; F90-E141 HydrophobicContact CE1-CG 4.5Å; F90-E141 WeakPolarHBondContact CE1-OE1 3.4Å; F90-E141 HydrophobicContact CZ-CB 4.47Å; F90-E141 WeakPolarHBondContact CZ-OE1 3.41Å; E141-Y159 CarbonylContact O-C 3.6Å; E141-Y159 WeakPolarHBondContact O-CA 3.38Å; E141-A160 HydrophobicContact CB-CB 4.29Å; E141-A160 PolarHBondContact N-O 2.91Å; E141-A160 PolarHBondContact O-N 2.99Å
142I98.8Very high98.5Very high0 Ų038.3 Ų38.30%020%0.201CC..EExtended strand (participates in β ladder)trans-132.6140.3176.5-174.2176.7000109.5Y31 H34 L58 K59 W60 N61 N158 Y159Y31-I142 HydrophobicContact CD2-CG2 3.73Å; Y31-I142 HydrophobicContact CE2-CG2 3.77Å; H34-I142 HydrophobicContact CB-CD1 4.24Å; L58-I142 HydrophobicContact CB-CG2 4.1Å; L58-I142 HydrophobicContact CD1-CB 4.5Å; L58-I142 HydrophobicContact CD1-CD1 4.38Å; L58-I142 HydrophobicContact CD1-CG2 4.15Å; K59-I142 PolarHBondContact O-N 2.82Å; W60-I142 CarbonylContact C-O 3.52Å; W60-I142 WeakPolarHBondContact CA-O 3.24Å; W60-I142 HydrophobicContact CE3-CG2 4.39Å; N61-I142 PolarHBondContact N-O 2.64Å; I142-N158 WeakPolarHBondContact CA-O 2.98Å; I142-Y159 HydrophobicContact CB-CD1 4.38Å; I142-Y159 HydrophobicContact CD1-CD1 4.12Å; I142-Y159 HydrophobicContact CD1-CE1 3.58Å; I142-Y159 HydrophobicContact CG1-CD1 3.96Å; I142-Y159 HydrophobicContact CG1-CE1 3.87Å
143G98.6Very high98.5Very high0 Ų040.5 Ų40.50%021%0.209CC..EExtended strand (participates in β ladder)trans-148.9128.9167.800000111N158G143-N158 PolarHBondContact N-O 3.39Å; G143-N158 PolarHBondContact O-N 2.94Å
144C98.7Very high98.4Very high0 Ų040.7 Ų40.70%021%0.21CC..EExtended strand (participates in β ladder)trans-122.5148.7-175.8-50.80000112.3Q27 I30 W60 V156 C157Q27-C144 PolarHBondContact NE2-O 2.92Å; I30-C144 HydrophobicContact CD1-CB 4.3Å; I30-C144 HydrophobicContact CG2-CB 4.03Å; I30-C144 WeakPolarHBondContact CG2-SG 3.31Å; W60-C144 HydrophobicContact CH2-CB 4Å; W60-C144 HydrophobicContact CZ3-CB 4.35Å; C144-V156 CarbonylContact C-O 3.48Å; C144-V156 WeakPolarHBondContact CA-O 3.22Å; C144-V156 WeakPolarHBondContact CB-O 3.14Å; C144-C157 HydrophobicContact CB-CB 4.09Å; C144-C157 WeakPolarHBondContact CB-SG 3.22Å; C144-C157 VanDerWaalsContact SG-CA 3.55Å; C144-C157 WeakPolarHBondContact SG-CB 3.46Å; C144-C157 CovalentContact SG-SG 2.04Å; C144-C157 PolarHBondContact SG-SG 3.48Å
145G98.3Very high98.4Very high1 Ų140.6 Ų40.61%0.0121%0.21CC..EExtended strand (participates in β ladder)trans-140.9150.3174.200000110.2V156G145-V156 PolarHBondContact N-O 3.09Å; G145-V156 PolarHBondContact O-N 3.37Å; G145-V156 VanDerWaalsContact O-O 3.1Å
146Y98.5Very high98.4Very high48 Ų4840.6 Ų40.619%0.18821%0.21CC..EExtended strand (participates in β ladder)trans-143151.3-179.759.5-89.9000110.7S24 Q27 I30 K69 I103 Y153 L154S24-Y146 PolarHBondContact OG-OH 3.41Å; S24-Y146 VanDerWaalsContact OG-OH 3.05Å; Q27-Y146 HydrophobicContact CG-CE1 4.21Å; I30-Y146 HydrophobicContact CD1-CD1 4.35Å; K69-Y146 WeakPolarHBondContact CD-O 3.41Å; K69-Y146 PolarHBondContact NZ-O 3.05Å; I103-Y146 HydrophobicContact CD1-CD1 3.94Å; I103-Y146 HydrophobicContact CD1-CD2 3.99Å; I103-Y146 HydrophobicContact CD1-CE1 3.84Å; I103-Y146 HydrophobicContact CD1-CE2 3.88Å; I103-Y146 HydrophobicContact CD1-CG 4.03Å; Y146-Y153 AromaticContact CD2-CD1 3.76Å; Y146-Y153 HydrophobicContact CD2-CD1 3.76Å; Y146-Y153 AromaticContact CD2-CE1 3.95Å; Y146-Y153 HydrophobicContact CD2-CE1 3.95Å; Y146-Y153 HydrophobicContact CE2-CD1 4.46Å; Y146-Y153 HydrophobicContact CE2-CE1 4.2Å; Y146-L154 CarbonylContact C-O 3.57Å; Y146-L154 WeakPolarHBondContact CA-O 3.4Å
147E98.4Very high98.4Very high56 Ų5640 Ų4026%0.26221%0.207SC..EExtended strand (participates in β ladder)trans-133.5142.5175.9-170.263.5-13300110.1K69 A72 K73 C149 Y153 L154K69-E147 IonicContact NZ-OE2 2.64Å; K69-E147 PolarHBondContact NZ-OE2 3.33Å; A72-E147 HydrophobicContact CB-CB 4.07Å; A72-E147 VanDerWaalsContact O-CB 3.29Å; A72-E147 WeakPolarHBondContact O-CB 3.2Å; K73-E147 HydrophobicContact CG-CG 4.48Å; K73-E147 WeakPolarHBondContact CG-OE2 3.48Å; E147-C149 PolarHBondContact O-N 2.92Å; E147-Y153 CarbonylContact O-C 3.56Å; E147-Y153 VanDerWaalsContact O-CA 3.24Å; E147-Y153 WeakPolarHBondContact O-CA 3.39Å; E147-L154 PolarHBondContact N-O 2.97Å; E147-L154 PolarHBondContact O-N 3.31Å
148K98.3Very high98.4Very high87 Ų8737.9 Ų37.938%0.37820%0.196SC..EExtended strand (participates in β ladder)trans-80.2111.9173.1-169.879.6-170.3-175.70108.8G150 K151 Y153K148-G150 WeakPolarHBondContact CE-O 3.42Å; K148-K151 WeakPolarHBondContact CE-O 3.41Å; K148-K151 PolarHBondContact NZ-O 2.95Å; K148-Y153 HydrophobicContact CB-CD1 4.03Å; K148-Y153 HydrophobicContact CB-CE1 3.76Å; K148-Y153 HydrophobicContact CD-CD1 3.85Å; K148-Y153 HydrophobicContact CD-CD2 4.02Å; K148-Y153 HydrophobicContact CD-CE1 3.54Å; K148-Y153 HydrophobicContact CD-CE2 3.72Å; K148-Y153 HydrophobicContact CD-CG 4.08Å; K148-Y153 VanDerWaalsContact CD-CZ 3.47Å; K148-Y153 HydrophobicContact CG-CE1 4.27Å
149C97.8Very high98.4Very high39 Ų3934.6 Ų34.626%0.26418%0.176SC..EExtended strand (participates in β ladder)trans-111.269.8-175.9-60.40000109.8C75 E147 N152C75-C149 WeakPolarHBondContact CA-SG 3.4Å; C75-C149 HydrophobicContact CB-CB 3.62Å; C75-C149 WeakPolarHBondContact CB-SG 3.44Å; C75-C149 VanDerWaalsContact SG-CA 3.53Å; C75-C149 WeakPolarHBondContact SG-CB 3.41Å; C75-C149 CovalentContact SG-SG 2.03Å; C75-C149 PolarHBondContact SG-SG 3.47Å; E147-C149 PolarHBondContact O-N 2.92Å; C149-N152 PolarHBondContact N-O 3.4Å
150G97.3Very high98.4Very high63 Ų6334.7 Ų34.765%0.64918%0.177SC*.THydrogen-bonded Turntrans80.3-121.5-172.100000112K148K148-G150 WeakPolarHBondContact CE-O 3.42Å
151K97.3Very high98.4Very high189 Ų18933.6 Ų33.682%0.82218%0.176SC*.THydrogen-bonded Turntrans-74.6-27.4-177.8-69.5-175.8-179.7176.50113.1K148K148-K151 WeakPolarHBondContact CE-O 3.41Å; K148-K151 PolarHBondContact NZ-O 2.95Å
152N98.3Very high98.4Very high43 Ų4331.6 Ų31.623%0.2317%0.169CC..EExtended strand (participates in β ladder)trans-112.2168.9-174.1-67.10.1000112.2D99 Y100 C149D99-N152 WeakPolarHBondContact OD1-CB 3.37Å; D99-N152 PolarHBondContact OD1-ND2 3.28Å; Y100-N152 WeakPolarHBondContact O-CA 3.47Å; C149-N152 PolarHBondContact N-O 3.4Å
153Y98.5Very high98.4Very high67 Ų6734.2 Ų34.226%0.26318%0.183SC..EExtended strand (participates in β ladder)trans-97.9132.8164.9-70.7-80.8000109.6D99 Y100 P101 Y146 E147 K148D99-Y153 WeakPolarHBondContact CA-O 3.44Å; Y100-Y153 PolarHBondContact N-O 3.47Å; Y100-Y153 VanDerWaalsContact N-O 3.07Å; Y100-Y153 PolarHBondContact O-N 2.93Å; P101-Y153 WeakPolarHBondContact O-CD2 3.48Å; Y146-Y153 AromaticContact CD2-CD1 3.76Å; Y146-Y153 HydrophobicContact CD2-CD1 3.76Å; Y146-Y153 AromaticContact CD2-CE1 3.95Å; Y146-Y153 HydrophobicContact CD2-CE1 3.95Å; Y146-Y153 HydrophobicContact CE2-CD1 4.46Å; Y146-Y153 HydrophobicContact CE2-CE1 4.2Å; E147-Y153 CarbonylContact O-C 3.56Å; E147-Y153 VanDerWaalsContact O-CA 3.24Å; E147-Y153 WeakPolarHBondContact O-CA 3.39Å; K148-Y153 HydrophobicContact CB-CD1 4.03Å; K148-Y153 HydrophobicContact CB-CE1 3.76Å; K148-Y153 HydrophobicContact CD-CD1 3.85Å; K148-Y153 HydrophobicContact CD-CD2 4.02Å; K148-Y153 HydrophobicContact CD-CE1 3.54Å; K148-Y153 HydrophobicContact CD-CE2 3.72Å; K148-Y153 HydrophobicContact CD-CG 4.08Å; K148-Y153 VanDerWaalsContact CD-CZ 3.47Å; K148-Y153 HydrophobicContact CG-CE1 4.27Å
154L98.4Very high98.3Very high6 Ų636.5 Ų36.53%0.03120%0.199CC..EExtended strand (participates in β ladder)trans-84.1118.2157.417855.9000107.7A72 K76 Y77 A98 Y146 E147 V156A72-L154 HydrophobicContact CB-CG 4.49Å; K76-L154 WeakPolarHBondContact O-CD2 3.22Å; Y77-L154 HydrophobicContact CD2-CD1 3.76Å; A98-L154 WeakPolarHBondContact O-CA 3.35Å; Y146-L154 CarbonylContact C-O 3.57Å; Y146-L154 WeakPolarHBondContact CA-O 3.4Å; E147-L154 PolarHBondContact N-O 2.97Å; E147-L154 PolarHBondContact O-N 3.31Å; L154-V156 HydrophobicContact CG-CG2 4.48Å
155I98.5Very high98.3Very high0 Ų044.9 Ų44.90%024%0.238CC..EExtended strand (participates in β ladder)trans-114.7130.7-179.1-55.4165.2000108I30 L97 A98 I103 A106 W110I30-I155 HydrophobicContact CD1-CG2 4Å; L97-I155 WeakPolarHBondContact CA-O 3.46Å; A98-I155 HydrophobicContact CB-CB 4.29Å; A98-I155 PolarHBondContact N-O 3.42Å; A98-I155 PolarHBondContact O-N 3.23Å; I103-I155 HydrophobicContact CB-CD1 4.33Å; I103-I155 HydrophobicContact CG1-CD1 3.97Å; A106-I155 HydrophobicContact CB-CD1 3.5Å; A106-I155 VanDerWaalsContact CB-CD1 3.5Å; W110-I155 HydrophobicContact CH2-CG2 4.35Å
156V98.4Very high98.2Very high0 Ų049.9 Ų49.90%027%0.265CS..EExtended strand (participates in β ladder)trans-124.5128.3177.5-174.80000107.8A68 Q71 A72 Q95 L97 C144 G145 L154A68-V156 HydrophobicContact CB-CB 3.96Å; A68-V156 HydrophobicContact CB-CG1 3.88Å; A68-V156 WeakPolarHBondContact CB-O 3.34Å; Q71-V156 HydrophobicContact CB-CG2 4.38Å; Q71-V156 HydrophobicContact CG-CG2 4.2Å; A72-V156 HydrophobicContact CB-CG2 3.96Å; Q95-V156 HydrophobicContact CG-CG1 4.01Å; L97-V156 HydrophobicContact CD2-CB 4.09Å; L97-V156 HydrophobicContact CD2-CG1 3.89Å; L97-V156 HydrophobicContact CD2-CG2 3.62Å; C144-V156 CarbonylContact C-O 3.48Å; C144-V156 WeakPolarHBondContact CA-O 3.22Å; C144-V156 WeakPolarHBondContact CB-O 3.14Å; G145-V156 PolarHBondContact N-O 3.09Å; G145-V156 PolarHBondContact O-N 3.37Å; G145-V156 VanDerWaalsContact O-O 3.1Å; L154-V156 HydrophobicContact CG-CG2 4.48Å
157C98.8Very high98.3Very high0 Ų052.9 Ų52.90%028%0.275CS..EExtended strand (participates in β ladder)trans-120.4124.9168.2-79.60000109.3I30 Q95 N96 W110 C144 Y159I30-C157 VanDerWaalsContact CG2-SG 3.59Å; Q95-C157 VanDerWaalsContact CA-O 3.31Å; Q95-C157 WeakPolarHBondContact CA-O 3.49Å; N96-C157 PolarHBondContact N-O 3.45Å; N96-C157 PolarHBondContact O-N 3Å; W110-C157 HydrophobicContact CH2-CB 3.89Å; W110-C157 HydrophobicContact CZ3-CB 3.96Å; C144-C157 HydrophobicContact CB-CB 4.09Å; C144-C157 WeakPolarHBondContact CB-SG 3.22Å; C144-C157 VanDerWaalsContact SG-CA 3.55Å; C144-C157 WeakPolarHBondContact SG-CB 3.46Å; C144-C157 CovalentContact SG-SG 2.04Å; C144-C157 PolarHBondContact SG-SG 3.48Å; C157-Y159 HydrophobicContact CB-CE1 4.41Å; C157-Y159 HydrophobicContact CB-CE2 3.8Å; C157-Y159 WeakPolarHBondContact CB-OH 3.37Å; C157-Y159 VanDerWaalsContact O-CE2 3.25Å; C157-Y159 WeakPolarHBondContact O-CE2 3.37Å
158N98.7Very high98.3Very high0 Ų050.2 Ų50.20%026%0.263CS..EExtended strand (participates in β ladder)trans-101.6141.1173.4-66.8-28.8000109.7L64 A68 I87 I93 G94 Q95 I142 G143L64-N158 HydrophobicContact CB-CB 4.13Å; L64-N158 HydrophobicContact CD2-CB 4.15Å; L64-N158 PolarHBondContact O-ND2 2.89Å; A68-N158 PolarHBondContact N-ND2 3.17Å; I87-N158 HydrophobicContact CD1-CB 4.15Å; I87-N158 WeakPolarHBondContact CD1-ND2 3.35Å; I93-N158 HydrophobicContact CG2-CB 4.22Å; G94-N158 WeakPolarHBondContact O-CA 3.02Å; Q95-N158 PolarHBondContact NE2-OD1 3Å; I142-N158 WeakPolarHBondContact CA-O 2.98Å; G143-N158 PolarHBondContact N-O 3.39Å; G143-N158 PolarHBondContact O-N 2.94Å
159Y98.8Very high98.3Very high1 Ų146.5 Ų46.50%0.00425%0.247CC..EExtended strand (participates in β ladder)trans-127.7137.9-175.7-54.1-88.3000110H34 I93 G94 N96 Q133 T139 E141 I142 C157H34-Y159 AromaticContact CD2-CE1 3.85Å; H34-Y159 AromaticContact NE2-CE1 3.67Å; H34-Y159 AromaticContact NE2-CZ 3.74Å; H34-Y159 PolarHBondContact NE2-OH 2.96Å; I93-Y159 WeakPolarHBondContact CA-O 3.29Å; G94-Y159 PolarHBondContact N-O 3.4Å; G94-Y159 WeakPolarHBondContact O-CD2 3.37Å; G94-Y159 PolarHBondContact O-N 2.95Å; N96-Y159 HydrophobicContact CB-CE2 3.85Å; N96-Y159 PolarHBondContact ND2-OH 3.48Å; Q133-Y159 HydrophobicContact CG-CD1 4.16Å; Q133-Y159 HydrophobicContact CG-CD2 3.26Å; Q133-Y159 HydrophobicContact CG-CE1 4.31Å; Q133-Y159 HydrophobicContact CG-CE2 3.45Å; Q133-Y159 VanDerWaalsContact CG-CE2 3.45Å; Q133-Y159 HydrophobicContact CG-CG 3.63Å; T139-Y159 HydrophobicContact CG2-CD1 4.09Å; T139-Y159 HydrophobicContact CG2-CG 4.4Å; E141-Y159 CarbonylContact O-C 3.6Å; E141-Y159 WeakPolarHBondContact O-CA 3.38Å; I142-Y159 HydrophobicContact CB-CD1 4.38Å; I142-Y159 HydrophobicContact CD1-CD1 4.12Å; I142-Y159 HydrophobicContact CD1-CE1 3.58Å; I142-Y159 HydrophobicContact CG1-CD1 3.96Å; I142-Y159 HydrophobicContact CG1-CE1 3.87Å; C157-Y159 HydrophobicContact CB-CE1 4.41Å; C157-Y159 HydrophobicContact CB-CE2 3.8Å; C157-Y159 WeakPolarHBondContact CB-OH 3.37Å; C157-Y159 VanDerWaalsContact O-CE2 3.25Å; C157-Y159 WeakPolarHBondContact O-CE2 3.37Å
160A98.8Very high98.3Very high3 Ų350.1 Ų50.13%0.02526%0.26CS..EExtended strand (participates in β ladder)trans-134.2129.6175.600000111.8L64 F90 I93 E140 E141L64-A160 HydrophobicContact CD1-CB 4.06Å; L64-A160 HydrophobicContact CD2-CB 4.47Å; F90-A160 HydrophobicContact CB-CB 4.34Å; F90-A160 HydrophobicContact CD1-CB 3.45Å; F90-A160 VanDerWaalsContact CD1-CB 3.45Å; F90-A160 HydrophobicContact CD2-CB 4.27Å; F90-A160 HydrophobicContact CE1-CB 3.68Å; F90-A160 HydrophobicContact CE2-CB 4.49Å; F90-A160 HydrophobicContact CG-CB 3.78Å; F90-A160 HydrophobicContact CZ-CB 4.21Å; I93-A160 HydrophobicContact CD1-CB 3.95Å; E140-A160 PolarHBondContact N-O 3.22Å; E141-A160 HydrophobicContact CB-CB 4.29Å; E141-A160 PolarHBondContact N-O 2.91Å; E141-A160 PolarHBondContact O-N 2.99Å
161P98.6Very high98.4Very high53 Ų5349.4 Ų49.434%0.34425%0.248SC..SBendcis-59.5156.8-18.328.4-36.4000111.7S92 T138 T139S92-P161 WeakPolarHBondContact O-CA 3.4Å; T138-P161 WeakPolarHBondContact O-CD 2.89Å; T139-P161 PolarHBondContact OG1-O 2.98Å
162G98.3Very high98.4Very high7 Ų742.5 Ų42.57%0.07222%0.218CC..  trans-67.8172.5167.800000113.3S92S92-G162 PolarHBondContact O-N 3.38Å; S92-G162 PolarHBondContact OG-N 3.47Å
163D98.3Very high98.4Very high56 Ų5644.3 Ų44.330%0.29923%0.232SC..  trans-79.2179.3175.475.5-11.5000114W136W136-D163 HydrophobicContact CB-CB 4.43Å; W136-D163 HydrophobicContact CD2-CB 3.39Å; W136-D163 HydrophobicContact CE3-CB 3.4Å; W136-D163 HydrophobicContact CG-CB 3.83Å; W136-D163 HydrophobicContact CH2-CB 4.2Å; W136-D163 HydrophobicContact CZ2-CB 4.18Å; W136-D163 HydrophobicContact CZ3-CB 3.82Å
164S97.6Very high98.2Very high47 Ų4747.6 Ų47.633%0.32925%0.25SC..  trans-136.7-17717278.40000110.2W136 D166W136-S164 VanDerWaalsContact CH2-N 3.27Å; W136-S164 VanDerWaalsContact CH2-O 3.3Å; W136-S164 WeakPolarHBondContact CH2-O 3.42Å; W136-S164 VanDerWaalsContact CH2-OG 3.27Å; W136-S164 WeakPolarHBondContact CH2-OG 3.44Å; W136-S164 VanDerWaalsContact CZ2-OG 3.27Å; W136-S164 WeakPolarHBondContact CZ2-OG 3.35Å; S164-D166 PolarHBondContact O-N 3.32Å; S164-D166 WeakPolarHBondContact OG-CB 3.33Å; S164-D166 PolarHBondContact OG-N 3.37Å; S164-D166 PolarHBondContact OG-OD2 2.77Å
165E97.4Very high98.1Very high176 Ų17652.3 Ų52.382%0.82228%0.283SS*.SBendtrans-68.5-13.2175.3-59.7-169.9151.500113.3N122 K132N122-E165 PolarHBondContact ND2-O 2.93Å; K132-E165 PolarHBondContact NZ-O 3.25Å
166D98.2Very high98Very high107 Ų10759 Ų5957%0.57231%0.312SS*.SBendtrans-67.4178-177.3-61.2-54.5000113.6K132 W136 S164K132-D166 WeakPolarHBondContact CE-O 3.39Å; K132-D166 PolarHBondContact NZ-O 3.18Å; W136-D166 HydrophobicContact CH2-CB 4.03Å; W136-D166 WeakPolarHBondContact CH2-O 3.26Å; W136-D166 WeakPolarHBondContact CZ3-O 3.44Å; S164-D166 PolarHBondContact O-N 3.32Å; S164-D166 WeakPolarHBondContact OG-CB 3.33Å; S164-D166 PolarHBondContact OG-N 3.37Å; S164-D166 PolarHBondContact OG-OD2 2.77Å
167R98.6Very high97.8Very high111 Ų11159.6 Ų59.642%0.41932%0.316SS..  trans-68.5141.4170.2-65.9-179.6-17777.80.9109.8F119 E120 N122 Y169F119-R167 HydrophobicContact CE2-CB 4.18Å; F119-R167 HydrophobicContact CZ-CB 4.19Å; F119-R167 WeakPolarHBondContact O-CD 3.4Å; F119-R167 PolarHBondContact O-NE 3.02Å; E120-R167 PolarHBondContact O-NH2 2.97Å; N122-R167 HydrophobicContact CB-CG 3.88Å; R167-Y169 PolarHBondContact O-N 2.77Å; R167-Y169 VanDerWaalsContact O-N 3.17Å
168P98.7Very high97.3Very high0 Ų064.6 Ų64.60%034%0.343CS..SBendtrans-71-15.9-171.328.5-36.2000115Y117 F119 V135 W136 N137Y117-P168 HydrophobicContact CE1-CG 4.19Å; Y117-P168 VanDerWaalsContact OH-CD 3.27Å; Y117-P168 WeakPolarHBondContact OH-CD 3.5Å; F119-P168 HydrophobicContact CE2-CG 4.48Å; V135-P168 HydrophobicContact CG2-CB 3.83Å; V135-P168 HydrophobicContact CG2-CG 3.87Å; W136-P168 CarbonylContact C-O 3.52Å; W136-P168 WeakPolarHBondContact CA-O 3.35Å; W136-P168 HydrophobicContact CD2-CB 4.45Å; W136-P168 HydrophobicContact CE3-CB 3.55Å; W136-P168 VanDerWaalsContact CZ3-CA 3.45Å; W136-P168 HydrophobicContact CZ3-CB 3.95Å; N137-P168 WeakPolarHBondContact CB-O 3.47Å; N137-P168 PolarHBondContact N-O 2.74Å; N137-P168 PolarHBondContact OD1-O 2.81Å
169Y98.8Very high96Very high8 Ų873.2 Ų73.23%0.03138%0.381CS..SBendtrans-162.1168.6-179.850.3-101.6000111.3V41 P50 A52 L55 F119 V135 R167V41-Y169 HydrophobicContact CG2-CE1 3.68Å; V41-Y169 WeakPolarHBondContact CG2-OH 3.18Å; P50-Y169 HydrophobicContact CG-CE2 4.47Å; P50-Y169 VanDerWaalsContact O-CE2 3.24Å; P50-Y169 WeakPolarHBondContact O-CE2 3.33Å; P50-Y169 PolarHBondContact O-OH 2.87Å; A52-Y169 HydrophobicContact CB-CD1 4Å; A52-Y169 HydrophobicContact CB-CD2 3.47Å; A52-Y169 VanDerWaalsContact CB-CD2 3.47Å; A52-Y169 HydrophobicContact CB-CE1 4.32Å; A52-Y169 HydrophobicContact CB-CE2 3.81Å; A52-Y169 HydrophobicContact CB-CG 3.57Å; L55-Y169 HydrophobicContact CD2-CD1 4.28Å; L55-Y169 HydrophobicContact CD2-CG 4.35Å; F119-Y169 AromaticContact CD2-CE2 3.97Å; F119-Y169 HydrophobicContact CD2-CE2 3.97Å; F119-Y169 AromaticContact CD2-CZ 3.98Å; F119-Y169 AromaticContact CE2-CD2 3.58Å; F119-Y169 HydrophobicContact CE2-CD2 3.58Å; F119-Y169 HydrophobicContact CE2-CE1 4.3Å; F119-Y169 AromaticContact CE2-CE2 3.3Å; F119-Y169 HydrophobicContact CE2-CE2 3.3Å; F119-Y169 HydrophobicContact CE2-CG 4.21Å; F119-Y169 AromaticContact CE2-CZ 3.7Å; F119-Y169 AromaticContact CZ-CD2 3.97Å; F119-Y169 HydrophobicContact CZ-CD2 3.97Å; F119-Y169 AromaticContact CZ-CE2 3.91Å; F119-Y169 HydrophobicContact CZ-CE2 3.91Å; F119-Y169 WeakPolarHBondContact CZ-O 3.26Å; V135-Y169 HydrophobicContact CB-CD1 4.26Å; V135-Y169 HydrophobicContact CB-CE1 4.12Å; V135-Y169 HydrophobicContact CG2-CD1 4.06Å; V135-Y169 HydrophobicContact CG2-CE1 3.75Å; R167-Y169 PolarHBondContact O-N 2.77Å; R167-Y169 VanDerWaalsContact O-N 3.17Å
170E98.5Very high94.3Very high115 Ų11577.9 Ų77.954%0.53741%0.413SS..  trans-79.7134165.2-71-179.9-162.900110.3K53K53-E170 HydrophobicContact CB-CB 4.17Å; K53-E170 VanDerWaalsContact CB-O 3.27Å; K53-E170 WeakPolarHBondContact CB-O 3.29Å; K53-E170 HydrophobicContact CD-CB 4.29Å; K53-E170 WeakPolarHBondContact CD-OE2 3.44Å; K53-E170 PolarHBondContact N-O 2.72Å; K53-E170 IonicContact NZ-OE2 2.82Å; K53-E170 PolarHBondContact NZ-OE2 3.4Å
171A98.4Very high92.2Very high49 Ų4986.4 Ų86.441%0.40545%0.453SS..BIsolated β-bridgetrans-76153.6174.300000112.2P50 P51 F119P50-A171 HydrophobicContact CB-CB 3.98Å; P50-A171 HydrophobicContact CG-CB 4.31Å; P51-A171 CarbonylContact O-C 3.57Å; P51-A171 WeakPolarHBondContact O-CA 3.38Å; F119-A171 HydrophobicContact CE1-CB 4.04Å; F119-A171 HydrophobicContact CZ-CB 4.17Å
172K97.9Very high91.9Very high44 Ų4488.1 Ų88.119%0.19146%0.458CS..  trans-122163.8165.466.5176179.5175.60110.4K42 P51 A52 K53 K176K42-K172 WeakPolarHBondContact O-CE 3.34Å; K42-K172 PolarHBondContact O-NZ 3.26Å; P51-K172 HydrophobicContact CB-CG 4.18Å; P51-K172 HydrophobicContact CG-CG 3.92Å; P51-K172 WeakPolarHBondContact CG-O 3.31Å; P51-K172 WeakPolarHBondContact O-CG 3.43Å; P51-K172 PolarHBondContact O-N 3.27Å; A52-K172 WeakPolarHBondContact O-CE 3.28Å; K53-K172 HydrophobicContact CB-CB 3.95Å; K53-K172 HydrophobicContact CG-CB 4.31Å; K172-K176 HydrophobicContact CD-CB 3.79Å; K172-K176 HydrophobicContact CG-CB 4.39Å; K172-K176 PolarHBondContact NZ-O 2.97Å
173P97.1Very high91.6Very high81 Ų8192.4 Ų92.453%0.52648%0.478SS..  trans-60139.9172.2-23.834.6000112S175 K176P173-S175 PolarHBondContact O-N 3.2Å; P173-S175 VanDerWaalsContact O-N 3.14Å; P173-K176 HydrophobicContact CB-CG 4.5Å; P173-K176 WeakPolarHBondContact O-CB 3.15Å; P173-K176 PolarHBondContact O-N 3.06Å
174E95.8Very high91.2Very high136 Ų13694.4 Ų94.464%0.63649%0.488SS*.G310 helixtrans-58.8-26177.2-65.7-173.7178.300113.6P51 K176 C177P51-E174 HydrophobicContact CG-CG 4.26Å; E174-K176 PolarHBondContact O-N 3.09Å; E174-C177 VanDerWaalsContact O-CB 3.3Å; E174-C177 WeakPolarHBondContact O-CB 3.3Å; E174-C177 PolarHBondContact O-N 2.98Å
175S95.8Very high90.8Very high105 Ų10597.2 Ų97.273%0.73450%0.498SS*.G310 helixtrans-59.8-14.817362.10000113.7P173P173-S175 PolarHBondContact O-N 3.2Å; P173-S175 VanDerWaalsContact O-N 3.14Å
176K95.7Very high90.4Very high139 Ų13992.3 Ų92.360%0.60448%0.477SS*.G310 helixtrans-96.710.8176.5-58-64.9-173.1-177.50113.4K172 P173 E174K172-K176 HydrophobicContact CD-CB 3.79Å; K172-K176 HydrophobicContact CG-CB 4.39Å; K172-K176 PolarHBondContact NZ-O 2.97Å; P173-K176 HydrophobicContact CB-CG 4.5Å; P173-K176 WeakPolarHBondContact O-CB 3.15Å; P173-K176 PolarHBondContact O-N 3.06Å; E174-K176 PolarHBondContact O-N 3.09Å
177C94.2Very high89.9Confident13 Ų1391.3 Ų91.39%0.08847%0.471CS..  trans-80.4131.2175.1-74.10000111.6N43 C44 P51 E174 K179N43-C177 VanDerWaalsContact C-SG 3.51Å; C44-C177 HydrophobicContact CB-CB 3.76Å; C44-C177 WeakPolarHBondContact CB-SG 3.43Å; C44-C177 PolarHBondContact N-SG 3.46Å; C44-C177 WeakPolarHBondContact SG-CB 3.47Å; C44-C177 CovalentContact SG-SG 2.03Å; C44-C177 PolarHBondContact SG-SG 3.25Å; P51-C177 WeakPolarHBondContact CB-SG 3.39Å; P51-C177 VanDerWaalsContact CG-SG 3.59Å; E174-C177 VanDerWaalsContact O-CB 3.3Å; E174-C177 WeakPolarHBondContact O-CB 3.3Å; E174-C177 PolarHBondContact O-N 2.98Å; C177-K179 PolarHBondContact O-N 3.02Å
178N89.5Confident89.3Confident105 Ų10589.9 Ų89.956%0.56148%0.475SS*.  trans-78.8105.4170.4-66-13.7000108.3N43 R45 S180N43-N178 WeakPolarHBondContact OD1-CB 3.03Å; N43-N178 PolarHBondContact OD1-N 2.75Å; N43-N178 VanDerWaalsContact OD1-N 3.14Å; R45-N178 PolarHBondContact NH2-O 3.3Å; N178-S180 VanDerWaalsContact C-N 3.32Å
179K71.4Confident88.6Confident182 Ų18296.8 Ų96.879%0.79151%0.511SS*.  trans-82.2-10.8179.7-62.5-175.1-179.3-177.50113.3C177 E181C177-K179 PolarHBondContact O-N 3.02Å; K179-E181 PolarHBondContact O-N 3.32Å
180S63Low87.7Confident99 Ų99104.2 Ų104.269%0.69255%0.551SS**  trans-89.1101.7179.257.30000111N178N178-S180 VanDerWaalsContact C-N 3.32Å
181E55.2Low86.7Confident182 Ų182103.2 Ų103.285%0.8555%0.553SS**  trans-178.50154.7-99.4165.9175.600109.4K39 R45 K179K39-E181 VanDerWaalsContact CE-OE1 3.27Å; K39-E181 WeakPolarHBondContact CE-OE1 3.42Å; K39-E181 WeakPolarHBondContact CE-OE2 3.21Å; K39-E181 IonicContact NZ-OE1 3.49Å; K39-E181 PolarHBondContact NZ-OE1 3.03Å; K39-E181 IonicContact NZ-OE2 3.98Å; K39-E181 PolarHBondContact NZ-OE2 3.42Å; R45-E181 IonicContact CZ-OE2 3.88Å; R45-E181 IonicContact NH1-OE2 2.76Å; R45-E181 PolarHBondContact NH1-OE2 2.83Å; R45-E181 VanDerWaalsContact NH1-OE2 3.09Å; R45-E181 IonicContact NH2-OE2 3.77Å; K179-E181 PolarHBondContact O-N 3.32Å

Retrieved 181 of 181 residues in 176.7 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).