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HTH-type transcriptional regulator MgrA

Regulatory protein involved in autolytic activity, multidrug resistance and virulence. Controls autolysis by inactivating LytM, LytN (autolysins) and SarV (autolysis activator) and activating ArlRS, LrgAB and LytSR (autolysis inhibitors). Acts as a dual regulator for resistance to multiple drugs by inactivating NorB and tet38 and activating NorA. Positively controls the expression of virulence accessory gene regulator (agr) to promote alpha-hemolysin (hla) transcription and down-regulates staphylococcal accessory regulator (sarS), leading to repression of surface protein A (spa). Binds directly to hla promoter to augment its activation. Binds to sarS promoter to down-regulate spa expression.

AlphaFold DB , UniProt , Accession Q2G0B1, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene mgrA, Length 147 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M38.7Very low72.4Confident239 Ų239132.1 Ų132.1100%1.17766%0.662SS**  0138.30-62.4-161-152.100106.7D3M1-D3 PolarHBondContact O-N 3.39Å
2S47.9Very low74.1Confident100 Ų100129.3 Ų129.370%0.69966%0.662SS**  trans-48.1111.5-175.9173.30000111.3Q4S2-Q4 PolarHBondContact O-N 3.07Å
3D56.3Low75.8Confident156 Ų156126.4 Ų126.483%0.83464%0.642SS**  trans-65.477.1161.8-97.4-23.6000107.1M1 H5M1-D3 PolarHBondContact O-N 3.39Å; D3-H5 PolarHBondContact O-N 3.49Å
4Q57.2Low77.1Confident170 Ų170121.2 Ų121.279%0.79462%0.623SS**  trans-76.684.8176.6-158161.26.800106.7S2 N6S2-Q4 PolarHBondContact O-N 3.07Å; Q4-N6 PolarHBondContact O-N 3.34Å
5H67.9Low78.4Confident126 Ų126117.1 Ų117.158%0.58360%0.603SS**  trans-51103.9-179.9-124.163.8000109.5D3 L7 Q10D3-H5 PolarHBondContact O-N 3.49Å; H5-L7 PolarHBondContact O-N 3Å; H5-Q10 PolarHBondContact CD2-NE2 2.76Å; H5-Q10 PolarHBondContact NE2-NE2 3.35Å
6N84.5Confident79.6Confident70 Ų70118.5 Ų118.537%0.37460%0.599SS.*  trans-68.5106.7178.5-179.13.8000108.5Q4 K8 E9Q4-N6 PolarHBondContact O-N 3.34Å; N6-K8 PolarHBondContact O-N 3.4Å; N6-K8 WeakPolarHBondContact OD1-CB 3.42Å; N6-K8 PolarHBondContact OD1-N 3.21Å; N6-K8 VanDerWaalsContact OD1-N 3.13Å; N6-E9 HydrophobicContact CB-CB 4.39Å; N6-E9 HydrophobicContact CB-CG 4.25Å; N6-E9 PolarHBondContact ND2-OE1 2.84Å; N6-E9 WeakPolarHBondContact O-CB 3.4Å; N6-E9 PolarHBondContact O-N 3.39Å
7L88.4Confident80.6Confident95 Ų95115.6 Ų115.650%0.49759%0.586SS.*G310 helixtrans-59.1-22.7-178.5-64.6-178.7000113.1H5 E9 Q10 F13H5-L7 PolarHBondContact O-N 3Å; L7-E9 VanDerWaalsContact C-N 3.27Å; L7-E9 PolarHBondContact O-N 3.21Å; L7-Q10 HydrophobicContact CD2-CG 4.38Å; L7-Q10 WeakPolarHBondContact O-CB 3.47Å; L7-Q10 PolarHBondContact O-N 2.86Å; L7-F13 HydrophobicContact CD1-CE1 4.28Å; L7-F13 HydrophobicContact CD2-CD2 4.34Å; L7-F13 HydrophobicContact CD2-CE1 4.13Å; L7-F13 HydrophobicContact CD2-CE2 3.93Å; L7-F13 HydrophobicContact CD2-CZ 3.82Å
8K83.5Confident81.5Confident181 Ų181112.3 Ų112.379%0.78758%0.579SS**G310 helixtrans-70.9-23.2175.2-65.4-176.6177-179.80113.1N6 Q10N6-K8 PolarHBondContact O-N 3.4Å; N6-K8 WeakPolarHBondContact OD1-CB 3.42Å; N6-K8 PolarHBondContact OD1-N 3.21Å; N6-K8 VanDerWaalsContact OD1-N 3.13Å; K8-Q10 VanDerWaalsContact C-N 3.32Å
9E86.9Confident82.3Confident151 Ų151111.3 Ų111.371%0.70657%0.571SS**G310 helixtrans-88.7-4.2176.4-69.8166.8-151.300112N6 L7 L11N6-E9 HydrophobicContact CB-CB 4.39Å; N6-E9 HydrophobicContact CB-CG 4.25Å; N6-E9 PolarHBondContact ND2-OE1 2.84Å; N6-E9 WeakPolarHBondContact O-CB 3.4Å; N6-E9 PolarHBondContact O-N 3.39Å; L7-E9 VanDerWaalsContact C-N 3.27Å; L7-E9 PolarHBondContact O-N 3.21Å; E9-L11 PolarHBondContact O-N 3.23Å
10Q91.5Very high83Confident57 Ų57112.6 Ų112.627%0.26657%0.569SS.*  trans-83114.3178.4-61.7-67-5700110.7H5 L7 K8 C12 F13 S14H5-Q10 PolarHBondContact CD2-NE2 2.76Å; H5-Q10 PolarHBondContact NE2-NE2 3.35Å; L7-Q10 HydrophobicContact CD2-CG 4.38Å; L7-Q10 WeakPolarHBondContact O-CB 3.47Å; L7-Q10 PolarHBondContact O-N 2.86Å; K8-Q10 VanDerWaalsContact C-N 3.32Å; Q10-C12 VanDerWaalsContact C-N 3.33Å; Q10-C12 PolarHBondContact O-N 3.22Å; Q10-F13 HydrophobicContact CB-CB 4.06Å; Q10-F13 HydrophobicContact CB-CD2 3.61Å; Q10-F13 HydrophobicContact CB-CE2 4.5Å; Q10-F13 HydrophobicContact CB-CG 4.2Å; Q10-F13 HydrophobicContact CG-CD2 4.18Å; Q10-F13 PolarHBondContact O-N 2.76Å; Q10-S14 PolarHBondContact O-N 3.44Å; Q10-S14 PolarHBondContact O-OG 3.5Å; Q10-S14 VanDerWaalsContact O-OG 3.13Å
11L93.1Very high83.7Confident108 Ų108111.3 Ų111.357%0.56556%0.561SS**Hα-helixtrans-57.5-43.7179.8-179.860.7000112.2E9 F13 S14 L15 V137E9-L11 PolarHBondContact O-N 3.23Å; L11-F13 VanDerWaalsContact C-N 3.32Å; L11-F13 PolarHBondContact O-N 3.44Å; L11-S14 WeakPolarHBondContact O-CB 3.34Å; L11-S14 PolarHBondContact O-N 3.4Å; L11-S14 VanDerWaalsContact O-N 3.12Å; L11-L15 HydrophobicContact CD1-CD1 4.21Å; L11-L15 HydrophobicContact CD1-CG 4.13Å; L11-L15 HydrophobicContact CG-CD1 4.03Å; L11-L15 HydrophobicContact CG-CG 4.39Å; L11-L15 WeakPolarHBondContact O-CG 3.29Å; L11-L15 PolarHBondContact O-N 3.06Å; L11-V137 HydrophobicContact CD2-CG2 4.49Å
12C93.8Very high86.5Confident98 Ų98101.4 Ų101.466%0.66251%0.513SS*.Hα-helixtrans-60.2-41179.2-62.90000112.4Q10 Y16Q10-C12 VanDerWaalsContact C-N 3.33Å; Q10-C12 PolarHBondContact O-N 3.22Å; C12-Y16 WeakPolarHBondContact O-CB 3.23Å; C12-Y16 PolarHBondContact O-N 3.08Å; C12-Y16 VanDerWaalsContact O-N 3.08Å
13F95.1Very high88.8Confident92 Ų9299.5 Ų99.540%0.40450%0.496SS..Hα-helixtrans-67.8-39.7175.6-79.5-100.5000111.2L7 Q10 L11 N17L7-F13 HydrophobicContact CD1-CE1 4.28Å; L7-F13 HydrophobicContact CD2-CD2 4.34Å; L7-F13 HydrophobicContact CD2-CE1 4.13Å; L7-F13 HydrophobicContact CD2-CE2 3.93Å; L7-F13 HydrophobicContact CD2-CZ 3.82Å; Q10-F13 HydrophobicContact CB-CB 4.06Å; Q10-F13 HydrophobicContact CB-CD2 3.61Å; Q10-F13 HydrophobicContact CB-CE2 4.5Å; Q10-F13 HydrophobicContact CB-CG 4.2Å; Q10-F13 HydrophobicContact CG-CD2 4.18Å; Q10-F13 PolarHBondContact O-N 2.76Å; L11-F13 VanDerWaalsContact C-N 3.32Å; L11-F13 PolarHBondContact O-N 3.44Å; F13-N17 WeakPolarHBondContact O-CB 3.47Å; F13-N17 VanDerWaalsContact O-CG 3.23Å; F13-N17 PolarHBondContact O-N 3.11Å; F13-N17 PolarHBondContact O-ND2 2.96Å
14S94.8Very high90.7Very high54 Ų5498.8 Ų98.838%0.37848%0.481SS..Hα-helixtrans-62.4-48.3178.5-62.30000111.6Q10 L11 A18Q10-S14 PolarHBondContact O-N 3.44Å; Q10-S14 PolarHBondContact O-OG 3.5Å; Q10-S14 VanDerWaalsContact O-OG 3.13Å; L11-S14 WeakPolarHBondContact O-CB 3.34Å; L11-S14 PolarHBondContact O-N 3.4Å; L11-S14 VanDerWaalsContact O-N 3.12Å; S14-A18 WeakPolarHBondContact O-CB 3.37Å; S14-A18 PolarHBondContact O-N 3.14Å
15L96.6Very high92.5Very high60 Ų6094.7 Ų94.731%0.31446%0.459SS..Hα-helixtrans-61.3-50.6177.4-68.2170.8000111.9L11 N17 A18 Q19 L134 V137L11-L15 HydrophobicContact CD1-CD1 4.21Å; L11-L15 HydrophobicContact CD1-CG 4.13Å; L11-L15 HydrophobicContact CG-CD1 4.03Å; L11-L15 HydrophobicContact CG-CG 4.39Å; L11-L15 WeakPolarHBondContact O-CG 3.29Å; L11-L15 PolarHBondContact O-N 3.06Å; L15-N17 PolarHBondContact O-N 2.92Å; L15-A18 PolarHBondContact O-N 3.16Å; L15-Q19 PolarHBondContact O-N 2.67Å; L15-Q19 VanDerWaalsContact O-N 3.1Å; L15-L134 HydrophobicContact CD2-CD2 3.37Å; L15-V137 HydrophobicContact CD1-CG1 4Å
16Y97.1Very high93.9Very high139 Ų13989 Ų8955%0.54543%0.433SS..Hα-helixtrans-60.9-47.5-179.9175.5-98000111.8C12 R20C12-Y16 WeakPolarHBondContact O-CB 3.23Å; C12-Y16 PolarHBondContact O-N 3.08Å; C12-Y16 VanDerWaalsContact O-N 3.08Å; Y16-R20 VanDerWaalsContact O-CB 3.23Å; Y16-R20 WeakPolarHBondContact O-CB 3.34Å; Y16-R20 PolarHBondContact O-N 2.68Å
17N96.9Very high94.3Very high70 Ų7087.6 Ų87.637%0.37443%0.428SS..Hα-helixtrans-68-42.1-178.6-73.7-38.8000111.6F13 L15 R20 Q21F13-N17 WeakPolarHBondContact O-CB 3.47Å; F13-N17 VanDerWaalsContact O-CG 3.23Å; F13-N17 PolarHBondContact O-N 3.11Å; F13-N17 PolarHBondContact O-ND2 2.96Å; L15-N17 PolarHBondContact O-N 2.92Å; N17-R20 PolarHBondContact O-N 3.22Å; N17-Q21 WeakPolarHBondContact O-CB 3.5Å; N17-Q21 VanDerWaalsContact O-CG 3.27Å; N17-Q21 WeakPolarHBondContact O-CG 3.44Å; N17-Q21 PolarHBondContact O-N 3.31Å
18A96.6Very high94.6Very high56 Ų5687.3 Ų87.346%0.46343%0.427SS..Hα-helixtrans-58.1-53.2177.900000111S14 L15 R20 Q21 V22S14-A18 WeakPolarHBondContact O-CB 3.37Å; S14-A18 PolarHBondContact O-N 3.14Å; L15-A18 PolarHBondContact O-N 3.16Å; A18-R20 VanDerWaalsContact C-N 3.31Å; A18-R20 PolarHBondContact O-N 3.41Å; A18-Q21 PolarHBondContact O-N 3.21Å; A18-Q21 VanDerWaalsContact O-N 3.14Å; A18-V22 WeakPolarHBondContact O-CG2 3.46Å; A18-V22 PolarHBondContact O-N 3.18Å
19Q96.7Very high94.9Very high92 Ų9284.8 Ų84.843%0.4342%0.416SS..Hα-helixtrans-61.2-40.7178.4176.957.93.100112L15 Q21 V22 N23L15-Q19 PolarHBondContact O-N 2.67Å; L15-Q19 VanDerWaalsContact O-N 3.1Å; Q19-Q21 VanDerWaalsContact C-N 3.33Å; Q19-Q21 PolarHBondContact O-N 2.96Å; Q19-V22 PolarHBondContact O-N 3.01Å; Q19-N23 WeakPolarHBondContact O-CB 3.34Å; Q19-N23 PolarHBondContact O-N 2.74Å
20R97.4Very high95.2Very high138 Ų13878 Ų7852%0.52139%0.385SS..Hα-helixtrans-62.6-39.1176.5-174.8174.5-178.4-177.30.2112.3Y16 N17 A18 R24Y16-R20 VanDerWaalsContact O-CB 3.23Å; Y16-R20 WeakPolarHBondContact O-CB 3.34Å; Y16-R20 PolarHBondContact O-N 2.68Å; N17-R20 PolarHBondContact O-N 3.22Å; A18-R20 VanDerWaalsContact C-N 3.31Å; A18-R20 PolarHBondContact O-N 3.41Å; R20-R24 VanDerWaalsContact O-CB 3.23Å; R20-R24 WeakPolarHBondContact O-CB 3.13Å; R20-R24 PolarHBondContact O-N 2.6Å
21Q97Very high95.4Very high85 Ų8575.4 Ų75.440%0.39737%0.373SS..Hα-helixtrans-66.6-46.8178.1-72.9-52-42.100111.9N17 A18 Q19 N23 R24 Y25N17-Q21 WeakPolarHBondContact O-CB 3.5Å; N17-Q21 VanDerWaalsContact O-CG 3.27Å; N17-Q21 WeakPolarHBondContact O-CG 3.44Å; N17-Q21 PolarHBondContact O-N 3.31Å; A18-Q21 PolarHBondContact O-N 3.21Å; A18-Q21 VanDerWaalsContact O-N 3.14Å; Q19-Q21 VanDerWaalsContact C-N 3.33Å; Q19-Q21 PolarHBondContact O-N 2.96Å; Q21-N23 PolarHBondContact O-N 2.6Å; Q21-R24 PolarHBondContact O-N 2.98Å; Q21-Y25 PolarHBondContact O-N 3.23Å
22V96.8Very high95.4Very high31 Ų3177 Ų7719%0.18838%0.375CS..Hα-helixtrans-60.9-47.1177.81770000110.6A18 Q19 R24 Y25 Y26 Y38 V116A18-V22 WeakPolarHBondContact O-CG2 3.46Å; A18-V22 PolarHBondContact O-N 3.18Å; Q19-V22 PolarHBondContact O-N 3.01Å; V22-R24 PolarHBondContact O-N 2.52Å; V22-Y25 PolarHBondContact O-N 2.68Å; V22-Y26 HydrophobicContact CG1-CD2 3.97Å; V22-Y26 HydrophobicContact CG1-CE2 4.04Å; V22-Y26 WeakPolarHBondContact O-CD2 3.47Å; V22-Y26 PolarHBondContact O-N 2.78Å; V22-Y26 VanDerWaalsContact O-N 3.13Å; V22-Y38 HydrophobicContact CG1-CE2 3.99Å; V22-Y38 WeakPolarHBondContact CG1-OH 3.47Å; V22-V116 HydrophobicContact CG1-CG2 3.79Å; V22-V116 HydrophobicContact CG2-CG1 4.02Å; V22-V116 HydrophobicContact CG2-CG2 4.35Å
23N96.7Very high95.5Very high61 Ų6179.1 Ų79.133%0.32637%0.373SS..Hα-helixtrans-60.8-45.5176.3-177.519.2000112Q19 Q21 Y25 Y26 S27 Y38Q19-N23 WeakPolarHBondContact O-CB 3.34Å; Q19-N23 PolarHBondContact O-N 2.74Å; Q21-N23 PolarHBondContact O-N 2.6Å; N23-Y25 VanDerWaalsContact C-N 3.31Å; N23-Y25 PolarHBondContact O-N 2.8Å; N23-Y26 PolarHBondContact O-N 3.26Å; N23-S27 WeakPolarHBondContact O-CB 3.32Å; N23-S27 PolarHBondContact O-N 3.45Å; N23-Y38 HydrophobicContact CB-CD2 3.79Å; N23-Y38 HydrophobicContact CB-CE2 4.3Å; N23-Y38 HydrophobicContact CB-CG 4.28Å; N23-Y38 WeakPolarHBondContact OD1-CB 3.18Å
24R96.6Very high95.4Very high140 Ų14076.8 Ų76.853%0.52836%0.362SS..Hα-helixtrans-60.2-41.2178.7-176.6175.170.9170.711.2112.2R20 Q21 V22 N28R20-R24 VanDerWaalsContact O-CB 3.23Å; R20-R24 WeakPolarHBondContact O-CB 3.13Å; R20-R24 PolarHBondContact O-N 2.6Å; Q21-R24 PolarHBondContact O-N 2.98Å; V22-R24 PolarHBondContact O-N 2.52Å; R24-N28 PolarHBondContact O-N 3.04Å; R24-N28 VanDerWaalsContact O-N 3.16Å; R24-N28 PolarHBondContact O-ND2 3.46Å; R24-N28 VanDerWaalsContact O-ND2 3.15Å
25Y95.7Very high95.4Very high85 Ų8580.4 Ų80.433%0.33338%0.377SS..Hα-helixtrans-61.8-54.8178.1170.8-102000111.3Q21 V22 N23 S27 N28 K29Q21-Y25 PolarHBondContact O-N 3.23Å; V22-Y25 PolarHBondContact O-N 2.68Å; N23-Y25 VanDerWaalsContact C-N 3.31Å; N23-Y25 PolarHBondContact O-N 2.8Å; Y25-S27 VanDerWaalsContact C-N 3.34Å; Y25-S27 PolarHBondContact O-N 3.37Å; Y25-N28 PolarHBondContact O-N 3.06Å; Y25-K29 HydrophobicContact CE1-CD 4.11Å; Y25-K29 HydrophobicContact CE2-CD 3.82Å; Y25-K29 VanDerWaalsContact CZ-CD 3.47Å; Y25-K29 VanDerWaalsContact O-CB 3.32Å; Y25-K29 WeakPolarHBondContact O-CB 3.45Å; Y25-K29 PolarHBondContact O-N 2.99Å; Y25-K29 VanDerWaalsContact OH-CD 3.3Å; Y25-K29 WeakPolarHBondContact OH-CD 3.23Å; Y25-K29 PolarHBondContact OH-NZ 3.05Å
26Y95.4Very high95.4Very high6 Ų678.1 Ų78.12%0.02437%0.365CS..Hα-helixtrans-67.3-35.5-179.6-79.2-62.8000113.3V22 N23 N28 K29 V30 F31 Y38 L109 A112 K115 V116V22-Y26 HydrophobicContact CG1-CD2 3.97Å; V22-Y26 HydrophobicContact CG1-CE2 4.04Å; V22-Y26 WeakPolarHBondContact O-CD2 3.47Å; V22-Y26 PolarHBondContact O-N 2.78Å; V22-Y26 VanDerWaalsContact O-N 3.13Å; N23-Y26 PolarHBondContact O-N 3.26Å; Y26-N28 VanDerWaalsContact C-N 3.29Å; Y26-N28 PolarHBondContact O-N 2.83Å; Y26-K29 PolarHBondContact O-N 2.92Å; Y26-V30 HydrophobicContact CD1-CG2 4.46Å; Y26-V30 PolarHBondContact O-N 3.3Å; Y26-F31 VanDerWaalsContact CB-CZ 3.49Å; Y26-F31 HydrophobicContact CG-CE1 4.39Å; Y26-F31 HydrophobicContact CG-CZ 4.27Å; Y26-F31 PolarHBondContact O-N 3.25Å; Y26-Y38 HydrophobicContact CD2-CE2 4.41Å; Y26-L109 HydrophobicContact CD1-CD2 3.94Å; Y26-L109 HydrophobicContact CE1-CD2 4.28Å; Y26-A112 HydrophobicContact CE1-CB 4.02Å; Y26-A112 HydrophobicContact CE2-CB 4.1Å; Y26-A112 VanDerWaalsContact OH-C 3.26Å; Y26-A112 WeakPolarHBondContact OH-CA 3.35Å; Y26-A112 PolarHBondContact OH-O 3.4Å; Y26-K115 VanDerWaalsContact OH-CB 3.28Å; Y26-K115 WeakPolarHBondContact OH-CB 3.49Å; Y26-V116 HydrophobicContact CE2-CG2 3.62Å
27S94.7Very high95.3Very high40 Ų4074.6 Ų74.628%0.2836%0.358SS..Iπ-helixtrans-54.7-48.8174.4-178.40000111.1N23 Y25 K32N23-S27 WeakPolarHBondContact O-CB 3.32Å; N23-S27 PolarHBondContact O-N 3.45Å; Y25-S27 VanDerWaalsContact C-N 3.34Å; Y25-S27 PolarHBondContact O-N 3.37Å; S27-K32 WeakPolarHBondContact O-CG 3.44Å; S27-K32 PolarHBondContact O-N 3.41Å; S27-K32 VanDerWaalsContact O-N 3.13Å
28N92.9Very high95.3Very high90 Ų9072.9 Ų72.948%0.48135%0.347SS..Iπ-helixtrans-74.5-39-178.9-73.2-35000113.4R24 Y25 Y26 K32R24-N28 PolarHBondContact O-N 3.04Å; R24-N28 VanDerWaalsContact O-N 3.16Å; R24-N28 PolarHBondContact O-ND2 3.46Å; R24-N28 VanDerWaalsContact O-ND2 3.15Å; Y25-N28 PolarHBondContact O-N 3.06Å; Y26-N28 VanDerWaalsContact C-N 3.29Å; Y26-N28 PolarHBondContact O-N 2.83Å; N28-K32 WeakPolarHBondContact OD1-CE 3.39Å; N28-K32 PolarHBondContact OD1-NZ 3.05Å
29K91.3Very high95.3Very high127 Ų12772.9 Ų72.955%0.55234%0.342SS*.Iπ-helixtrans-81.1-38.2-171.5-169.3171-175.8171.80113.2Y25 Y26Y25-K29 HydrophobicContact CE1-CD 4.11Å; Y25-K29 HydrophobicContact CE2-CD 3.82Å; Y25-K29 VanDerWaalsContact CZ-CD 3.47Å; Y25-K29 VanDerWaalsContact O-CB 3.32Å; Y25-K29 WeakPolarHBondContact O-CB 3.45Å; Y25-K29 PolarHBondContact O-N 2.99Å; Y25-K29 VanDerWaalsContact OH-CD 3.3Å; Y25-K29 WeakPolarHBondContact OH-CD 3.23Å; Y25-K29 PolarHBondContact OH-NZ 3.05Å; Y26-K29 PolarHBondContact O-N 2.92Å
30V93Very high95.3Very high9 Ų969.3 Ų69.36%0.05533%0.325CS..Iπ-helixtrans-131.9-47.5-169.8-173.60000112.1Y26 K32 K33 Y34 E108 L109Y26-V30 HydrophobicContact CD1-CG2 4.46Å; Y26-V30 PolarHBondContact O-N 3.3Å; V30-K32 VanDerWaalsContact C-N 3.3Å; V30-K32 PolarHBondContact O-N 3.18Å; V30-K33 VanDerWaalsContact O-CB 3.31Å; V30-K33 WeakPolarHBondContact O-CB 3.23Å; V30-K33 PolarHBondContact O-N 2.78Å; V30-Y34 HydrophobicContact CG1-CD2 3.96Å; V30-Y34 HydrophobicContact CG1-CE2 4.08Å; V30-E108 HydrophobicContact CG1-CB 4.05Å; V30-L109 HydrophobicContact CB-CD2 3.88Å; V30-L109 HydrophobicContact CG1-CD1 4.04Å; V30-L109 HydrophobicContact CG1-CD2 3.65Å; V30-L109 HydrophobicContact CG1-CG 3.77Å; V30-L109 HydrophobicContact CG2-CD2 4.05Å
31F95.4Very high95.3Very high2 Ų263.2 Ų63.21%0.00930%0.303CS..Iπ-helixtrans-65.7-33.4-167-58-15.6000113.4Y26 K33 Y34 N35 L36 Y38 F41 L109Y26-F31 VanDerWaalsContact CB-CZ 3.49Å; Y26-F31 HydrophobicContact CG-CE1 4.39Å; Y26-F31 HydrophobicContact CG-CZ 4.27Å; Y26-F31 PolarHBondContact O-N 3.25Å; F31-K33 PolarHBondContact O-N 3.37Å; F31-Y34 CarbonylContact O-C 3.53Å; F31-Y34 PolarHBondContact O-N 2.83Å; F31-Y34 VanDerWaalsContact O-N 3.13Å; F31-N35 WeakPolarHBondContact O-CA 3.5Å; F31-N35 PolarHBondContact O-N 3.15Å; F31-L36 HydrophobicContact CB-CB 3.78Å; F31-L36 WeakPolarHBondContact CB-O 3.41Å; F31-L36 HydrophobicContact CD1-CB 4.04Å; F31-L36 HydrophobicContact CD1-CD1 4.38Å; F31-L36 HydrophobicContact CG-CB 3.95Å; F31-L36 PolarHBondContact O-N 2.79Å; F31-Y38 AromaticContact CE2-CD2 3.77Å; F31-Y38 HydrophobicContact CE2-CD2 3.77Å; F31-Y38 HydrophobicContact CE2-CG 4.39Å; F31-Y38 HydrophobicContact CZ-CD2 4Å; F31-F41 HydrophobicContact CE1-CB 3.69Å; F31-F41 HydrophobicContact CE1-CD1 4.39Å; F31-F41 HydrophobicContact CE1-CD2 4.34Å; F31-F41 AromaticContact CE1-CG 3.87Å; F31-F41 HydrophobicContact CE1-CG 3.87Å; F31-F41 HydrophobicContact CE2-CB 4.4Å; F31-F41 HydrophobicContact CZ-CB 3.52Å; F31-F41 AromaticContact CZ-CD1 3.81Å; F31-F41 HydrophobicContact CZ-CD1 3.81Å; F31-F41 AromaticContact CZ-CG 3.68Å; F31-F41 HydrophobicContact CZ-CG 3.68Å; F31-L109 HydrophobicContact CD1-CD1 4.23Å; F31-L109 HydrophobicContact CD1-CD2 4.39Å; F31-L109 HydrophobicContact CE1-CD1 3.94Å; F31-L109 HydrophobicContact CE1-CD2 3.88Å
32K94.1Very high95.3Very high143 Ų14362 Ų6262%0.62230%0.299SS*.Hα-helixtrans-56.4-36.8173.8-80.4172.4179.41760113.1S27 N28 V30 Y34S27-K32 WeakPolarHBondContact O-CG 3.44Å; S27-K32 PolarHBondContact O-N 3.41Å; S27-K32 VanDerWaalsContact O-N 3.13Å; N28-K32 WeakPolarHBondContact OD1-CE 3.39Å; N28-K32 PolarHBondContact OD1-NZ 3.05Å; V30-K32 VanDerWaalsContact C-N 3.3Å; V30-K32 PolarHBondContact O-N 3.18Å; K32-Y34 VanDerWaalsContact C-N 3.28Å; K32-Y34 PolarHBondContact O-N 2.89Å
33K94Very high95.4Very high141 Ų14160.5 Ų60.561%0.61329%0.29SS*.Hα-helixtrans-64-35.5178.7-178.4-179.7171.6-174.20112V30 F31 E108V30-K33 VanDerWaalsContact O-CB 3.31Å; V30-K33 WeakPolarHBondContact O-CB 3.23Å; V30-K33 PolarHBondContact O-N 2.78Å; F31-K33 PolarHBondContact O-N 3.37Å; K33-E108 IonicContact NZ-OE1 3.4Å; K33-E108 PolarHBondContact NZ-OE1 3.47Å; K33-E108 IonicContact NZ-OE2 3.7Å
34Y94.3Very high95.4Very high44 Ų4457.6 Ų57.617%0.17327%0.274CS..Hα-helixtrans-1095.5-174.6-63.1-68.1000114.2V30 F31 K32 L36 I105 E108V30-Y34 HydrophobicContact CG1-CD2 3.96Å; V30-Y34 HydrophobicContact CG1-CE2 4.08Å; F31-Y34 CarbonylContact O-C 3.53Å; F31-Y34 PolarHBondContact O-N 2.83Å; F31-Y34 VanDerWaalsContact O-N 3.13Å; K32-Y34 VanDerWaalsContact C-N 3.28Å; K32-Y34 PolarHBondContact O-N 2.89Å; Y34-L36 VanDerWaalsContact C-N 3.26Å; Y34-L36 PolarHBondContact O-N 3.06Å; Y34-I105 HydrophobicContact CD1-CD1 3.89Å; Y34-I105 HydrophobicContact CD1-CG1 3.61Å; Y34-I105 HydrophobicContact CD2-CG1 4.38Å; Y34-I105 HydrophobicContact CD2-CG2 3.94Å; Y34-I105 HydrophobicContact CE1-CG1 3.79Å; Y34-I105 HydrophobicContact CE2-CG2 4.13Å; Y34-I105 HydrophobicContact CG-CD1 3.99Å; Y34-I105 HydrophobicContact CG-CG1 3.91Å; Y34-I105 HydrophobicContact CG-CG2 4.2Å; Y34-E108 WeakPolarHBondContact CE2-OE1 3.46Å; Y34-E108 PolarHBondContact OH-OE1 2.83Å
35N94.1Very high95.4Very high129 Ų12953.6 Ų53.669%0.6927%0.265SS*.THydrogen-bonded Turntrans50.544.5-171.9-166.437000113.3F31F31-N35 WeakPolarHBondContact O-CA 3.5Å; F31-N35 PolarHBondContact O-N 3.15Å
36L96.7Very high95.5Very high12 Ų1250.7 Ų50.76%0.06326%0.255CS..  trans-93160.8180-70.7173.5000112.5F31 Y34 Q40 L44 L81 I105 L109F31-L36 HydrophobicContact CB-CB 3.78Å; F31-L36 WeakPolarHBondContact CB-O 3.41Å; F31-L36 HydrophobicContact CD1-CB 4.04Å; F31-L36 HydrophobicContact CD1-CD1 4.38Å; F31-L36 HydrophobicContact CG-CB 3.95Å; F31-L36 PolarHBondContact O-N 2.79Å; Y34-L36 VanDerWaalsContact C-N 3.26Å; Y34-L36 PolarHBondContact O-N 3.06Å; L36-Q40 HydrophobicContact CD2-CB 4.12Å; L36-L44 HydrophobicContact CD1-CD1 4.37Å; L36-L44 HydrophobicContact CD2-CD1 4.09Å; L36-L81 HydrophobicContact CD2-CD1 3.4Å; L36-L81 HydrophobicContact CD2-CD2 4.27Å; L36-L81 HydrophobicContact CD2-CG 4.49Å; L36-I105 HydrophobicContact CD1-CD1 4.36Å; L36-I105 HydrophobicContact CD1-CG2 4.06Å; L36-L109 HydrophobicContact CD1-CD1 3.87Å
37T96.2Very high95.6Very high65 Ų6550.5 Ų50.540%0.39925%0.254SS..  trans-120.8162165.960.90000109.7Q40 F41T37-Q40 PolarHBondContact O-N 2.79Å; T37-Q40 VanDerWaalsContact O-N 3.12Å; T37-Q40 VanDerWaalsContact OG1-CD 3.22Å; T37-Q40 WeakPolarHBondContact OG1-CG 3.49Å; T37-Q40 PolarHBondContact OG1-OE1 3.15Å; T37-F41 PolarHBondContact O-N 3.29Å
38Y96.5Very high95.7Very high34 Ų3449.2 Ų49.213%0.13324%0.243CC..Hα-helixtrans-55.6-45.6-179.8-153.6-92.6000113.5V22 N23 Y26 F31 Q40 F41 L42V22-Y38 HydrophobicContact CG1-CE2 3.99Å; V22-Y38 WeakPolarHBondContact CG1-OH 3.47Å; N23-Y38 HydrophobicContact CB-CD2 3.79Å; N23-Y38 HydrophobicContact CB-CE2 4.3Å; N23-Y38 HydrophobicContact CB-CG 4.28Å; N23-Y38 WeakPolarHBondContact OD1-CB 3.18Å; Y26-Y38 HydrophobicContact CD2-CE2 4.41Å; F31-Y38 AromaticContact CE2-CD2 3.77Å; F31-Y38 HydrophobicContact CE2-CD2 3.77Å; F31-Y38 HydrophobicContact CE2-CG 4.39Å; F31-Y38 HydrophobicContact CZ-CD2 4Å; Y38-Q40 VanDerWaalsContact C-N 3.32Å; Y38-Q40 PolarHBondContact O-N 3Å; Y38-F41 HydrophobicContact CD2-CD1 4.38Å; Y38-F41 HydrophobicContact CE2-CD1 4.25Å; Y38-F41 HydrophobicContact CE2-CE1 4.35Å; Y38-F41 WeakPolarHBondContact O-CB 3.46Å; Y38-F41 PolarHBondContact O-N 3.34Å; Y38-L42 HydrophobicContact CD1-CD1 3.93Å; Y38-L42 HydrophobicContact CD1-CG 4.08Å; Y38-L42 HydrophobicContact CE1-CD1 3.95Å; Y38-L42 HydrophobicContact CE1-CD2 4.07Å; Y38-L42 HydrophobicContact CE1-CG 4.05Å; Y38-L42 WeakPolarHBondContact O-CG 3.34Å; Y38-L42 PolarHBondContact O-N 3.02Å
39P95.6Very high95.9Very high57 Ų5751.4 Ų51.437%0.3726%0.255SS..Hα-helixtrans-63.2-36.9177.1-22.935.5000113.1L42 V43 L72P39-L42 PolarHBondContact O-N 3.12Å; P39-V43 WeakPolarHBondContact O-CG2 3.21Å; P39-V43 PolarHBondContact O-N 2.88Å; P39-L72 HydrophobicContact CB-CD1 4.39Å; P39-L72 HydrophobicContact CB-CD2 4.1Å
40Q97.1Very high96.2Very high17 Ų1749.9 Ų49.98%0.07925%0.25CS..Hα-helixtrans-65.9-40.5176.2-66.9171.2-35.200111.4L36 T37 Y38 L42 V43 L44 L72 M76L36-Q40 HydrophobicContact CD2-CB 4.12Å; T37-Q40 PolarHBondContact O-N 2.79Å; T37-Q40 VanDerWaalsContact O-N 3.12Å; T37-Q40 VanDerWaalsContact OG1-CD 3.22Å; T37-Q40 WeakPolarHBondContact OG1-CG 3.49Å; T37-Q40 PolarHBondContact OG1-OE1 3.15Å; Y38-Q40 VanDerWaalsContact C-N 3.32Å; Y38-Q40 PolarHBondContact O-N 3Å; Q40-L42 VanDerWaalsContact C-N 3.32Å; Q40-L42 PolarHBondContact O-N 3.08Å; Q40-V43 PolarHBondContact O-N 3.33Å; Q40-L44 WeakPolarHBondContact O-CG 3.25Å; Q40-L44 PolarHBondContact O-N 3.42Å; Q40-L72 HydrophobicContact CG-CD1 3.56Å; Q40-M76 HydrophobicContact CB-CE 3.99Å; Q40-M76 HydrophobicContact CB-CG 4.26Å; Q40-M76 HydrophobicContact CB-SD 3.96Å; Q40-M76 HydrophobicContact CG-CE 4.39Å; Q40-M76 HydrophobicContact CG-CG 3.63Å; Q40-M76 HydrophobicContact CG-SD 3.78Å; Q40-M76 WeakPolarHBondContact O-CE 3.5Å
41F97.3Very high96.3Very high9 Ų952 Ų524%0.03927%0.266CS..Hα-helixtrans-58.3-43.3172.4153.2-110.3000111.9F31 T37 Y38 V43 L44 T45 W48 L109 A112F31-F41 HydrophobicContact CE1-CB 3.69Å; F31-F41 HydrophobicContact CE1-CD1 4.39Å; F31-F41 HydrophobicContact CE1-CD2 4.34Å; F31-F41 AromaticContact CE1-CG 3.87Å; F31-F41 HydrophobicContact CE1-CG 3.87Å; F31-F41 HydrophobicContact CE2-CB 4.4Å; F31-F41 HydrophobicContact CZ-CB 3.52Å; F31-F41 AromaticContact CZ-CD1 3.81Å; F31-F41 HydrophobicContact CZ-CD1 3.81Å; F31-F41 AromaticContact CZ-CG 3.68Å; F31-F41 HydrophobicContact CZ-CG 3.68Å; T37-F41 PolarHBondContact O-N 3.29Å; Y38-F41 HydrophobicContact CD2-CD1 4.38Å; Y38-F41 HydrophobicContact CE2-CD1 4.25Å; Y38-F41 HydrophobicContact CE2-CE1 4.35Å; Y38-F41 WeakPolarHBondContact O-CB 3.46Å; Y38-F41 PolarHBondContact O-N 3.34Å; F41-V43 PolarHBondContact O-N 2.77Å; F41-L44 PolarHBondContact O-N 2.82Å; F41-T45 WeakPolarHBondContact CE2-OG1 3.34Å; F41-T45 PolarHBondContact O-N 3.36Å; F41-T45 PolarHBondContact O-OG1 3.4Å; F41-W48 HydrophobicContact CD2-CZ3 4.4Å; F41-W48 HydrophobicContact CE2-CZ3 4.5Å; F41-L109 HydrophobicContact CD2-CB 4.13Å; F41-L109 HydrophobicContact CD2-CD1 3.88Å; F41-L109 HydrophobicContact CD2-CD2 4.42Å; F41-L109 HydrophobicContact CD2-CG 4.37Å; F41-L109 HydrophobicContact CE2-CB 4.01Å; F41-A112 HydrophobicContact CE2-CB 3.99Å; F41-A112 HydrophobicContact CZ-CB 3.6Å
42L97.3Very high96.4Very high60 Ų6054.9 Ų54.931%0.31428%0.284SS..Hα-helixtrans-63.5-41.4177-68.1179.7000112Y38 P39 Q40 L44 T45 I46 L62Y38-L42 HydrophobicContact CD1-CD1 3.93Å; Y38-L42 HydrophobicContact CD1-CG 4.08Å; Y38-L42 HydrophobicContact CE1-CD1 3.95Å; Y38-L42 HydrophobicContact CE1-CD2 4.07Å; Y38-L42 HydrophobicContact CE1-CG 4.05Å; Y38-L42 WeakPolarHBondContact O-CG 3.34Å; Y38-L42 PolarHBondContact O-N 3.02Å; P39-L42 PolarHBondContact O-N 3.12Å; Q40-L42 VanDerWaalsContact C-N 3.32Å; Q40-L42 PolarHBondContact O-N 3.08Å; L42-L44 VanDerWaalsContact C-N 3.35Å; L42-L44 PolarHBondContact O-N 3.46Å; L42-T45 WeakPolarHBondContact O-CB 3.45Å; L42-T45 PolarHBondContact O-N 3.5Å; L42-I46 WeakPolarHBondContact O-CG1 3.41Å; L42-I46 PolarHBondContact O-N 2.89Å; L42-L62 HydrophobicContact CB-CD2 3.69Å; L42-L62 HydrophobicContact CB-CG 4.41Å; L42-L62 HydrophobicContact CD1-CD2 3.74Å; L42-L62 HydrophobicContact CG-CD2 4.39Å
43V97.6Very high96.6Very high0 Ų048.2 Ų48.20%026%0.255CS..Hα-helixtrans-60.1-44.3173.1173.80000111.4P39 Q40 F41 T45 I46 L47 V58 L62 L72 L73 M76P39-V43 WeakPolarHBondContact O-CG2 3.21Å; P39-V43 PolarHBondContact O-N 2.88Å; Q40-V43 PolarHBondContact O-N 3.33Å; F41-V43 PolarHBondContact O-N 2.77Å; V43-T45 VanDerWaalsContact C-N 3.29Å; V43-T45 PolarHBondContact O-N 3.13Å; V43-I46 PolarHBondContact O-N 3.32Å; V43-L47 HydrophobicContact CG1-CD1 4.07Å; V43-L47 PolarHBondContact O-N 2.9Å; V43-V58 HydrophobicContact CG2-CG1 3.85Å; V43-L62 HydrophobicContact CG2-CD1 4.16Å; V43-L72 HydrophobicContact CG2-CD2 3.93Å; V43-L73 HydrophobicContact CG1-CD2 3.87Å; V43-L73 HydrophobicContact CG2-CD2 4.35Å; V43-M76 HydrophobicContact CB-CE 3.91Å; V43-M76 HydrophobicContact CB-SD 3.9Å; V43-M76 HydrophobicContact CG1-CE 3.8Å; V43-M76 HydrophobicContact CG1-SD 3.85Å; V43-M76 HydrophobicContact CG2-SD 4.19Å
44L97.8Very high96.7Very high0 Ų042.8 Ų42.80%023%0.233CC..Hα-helixtrans-64.5-34.8176-67.3-177.4000112.2L36 Q40 F41 L42 L47 W48 M76 L81 I82 L98L36-L44 HydrophobicContact CD1-CD1 4.37Å; L36-L44 HydrophobicContact CD2-CD1 4.09Å; Q40-L44 WeakPolarHBondContact O-CG 3.25Å; Q40-L44 PolarHBondContact O-N 3.42Å; F41-L44 PolarHBondContact O-N 2.82Å; L42-L44 VanDerWaalsContact C-N 3.35Å; L42-L44 PolarHBondContact O-N 3.46Å; L44-L47 HydrophobicContact CD2-CD1 4.39Å; L44-L47 CarbonylContact O-C 3.6Å; L44-L47 PolarHBondContact O-N 3.08Å; L44-W48 HydrophobicContact CB-CD2 4.27Å; L44-W48 HydrophobicContact CB-CE3 4.21Å; L44-W48 HydrophobicContact CB-CH2 3.71Å; L44-W48 HydrophobicContact CB-CZ2 3.79Å; L44-W48 HydrophobicContact CB-CZ3 3.93Å; L44-W48 HydrophobicContact CD1-CH2 4.03Å; L44-W48 HydrophobicContact CD1-CZ2 3.95Å; L44-W48 HydrophobicContact CG-CZ2 4.4Å; L44-W48 WeakPolarHBondContact O-CB 3.36Å; L44-W48 PolarHBondContact O-N 3.07Å; L44-M76 HydrophobicContact CD2-CE 3.83Å; L44-M76 HydrophobicContact CG-CE 3.88Å; L44-L81 HydrophobicContact CD1-CD2 4.34Å; L44-I82 HydrophobicContact CD2-CG2 4.25Å; L44-L98 HydrophobicContact CD2-CD2 4.24Å
45T97.1Very high96.8Very high56 Ų5641.7 Ų41.734%0.34423%0.231SC..Hα-helixtrans-63.1-43.3176.3-550000111.4F41 L42 V43 L47 W48 D49F41-T45 WeakPolarHBondContact CE2-OG1 3.34Å; F41-T45 PolarHBondContact O-N 3.36Å; F41-T45 PolarHBondContact O-OG1 3.4Å; L42-T45 WeakPolarHBondContact O-CB 3.45Å; L42-T45 PolarHBondContact O-N 3.5Å; V43-T45 VanDerWaalsContact C-N 3.29Å; V43-T45 PolarHBondContact O-N 3.13Å; T45-L47 VanDerWaalsContact C-N 3.3Å; T45-L47 PolarHBondContact O-N 3.34Å; T45-W48 PolarHBondContact O-N 3.44Å; T45-D49 PolarHBondContact O-N 3.17Å
46I97.2Very high96.9Very high24 Ų2441.5 Ų41.512%0.12322%0.224CC..Hα-helixtrans-59.8-44.5173-64.6165.9000110.3L42 V43 D49 E50 V53 K57 E61 L62L42-I46 WeakPolarHBondContact O-CG1 3.41Å; L42-I46 PolarHBondContact O-N 2.89Å; V43-I46 PolarHBondContact O-N 3.32Å; I46-D49 PolarHBondContact O-N 3.47Å; I46-E50 PolarHBondContact O-N 3.09Å; I46-V53 HydrophobicContact CG2-CG1 4.39Å; I46-V53 HydrophobicContact CG2-CG2 4.25Å; I46-K57 HydrophobicContact CG2-CG 4.45Å; I46-E61 HydrophobicContact CD1-CB 3.69Å; I46-E61 HydrophobicContact CD1-CG 4.28Å; I46-E61 HydrophobicContact CG1-CB 4.37Å; I46-L62 HydrophobicContact CD1-CD1 3.49Å; I46-L62 VanDerWaalsContact CD1-CD1 3.49Å; I46-L62 HydrophobicContact CD1-CG 4.46Å
47L98Very high96.9Very high1 Ų143.9 Ų43.91%0.00523%0.234CC..Hα-helixtrans-69.2-33.7-178.7-79.5167.7000113.8V43 L44 T45 D49 E50 S51 V53 I82 I96 L98V43-L47 HydrophobicContact CG1-CD1 4.07Å; V43-L47 PolarHBondContact O-N 2.9Å; L44-L47 HydrophobicContact CD2-CD1 4.39Å; L44-L47 CarbonylContact O-C 3.6Å; L44-L47 PolarHBondContact O-N 3.08Å; T45-L47 VanDerWaalsContact C-N 3.3Å; T45-L47 PolarHBondContact O-N 3.34Å; L47-D49 VanDerWaalsContact C-N 3.28Å; L47-E50 CarbonylContact C-O 3.4Å; L47-E50 VanDerWaalsContact CA-O 3.23Å; L47-E50 WeakPolarHBondContact CA-O 3.32Å; L47-E50 CarbonylContact O-C 3.6Å; L47-E50 PolarHBondContact O-N 3.03Å; L47-S51 WeakPolarHBondContact O-CB 3.41Å; L47-V53 HydrophobicContact CD2-CG2 3.71Å; L47-V53 HydrophobicContact CG-CG2 4.33Å; L47-I82 HydrophobicContact CD1-CG2 3.53Å; L47-I96 HydrophobicContact CD1-CG2 3.89Å; L47-I96 HydrophobicContact CD2-CB 4.27Å; L47-I96 HydrophobicContact CD2-CG2 4.21Å; L47-I96 WeakPolarHBondContact CD2-O 3.41Å; L47-L98 HydrophobicContact CB-CD1 4.26Å; L47-L98 HydrophobicContact CB-CD2 3.68Å; L47-L98 HydrophobicContact CB-CG 3.83Å; L47-L98 HydrophobicContact CD1-CD2 4.32Å; L47-L98 VanDerWaalsContact O-CD1 3.29Å; L47-L98 WeakPolarHBondContact O-CD1 3.41Å
48W97.1Very high96.9Very high13 Ų1340.8 Ų40.85%0.04922%0.215CC..Hα-helixtrans-70.4-27.8176.3-70.9-35.8000112.7F41 L44 T45 S102 E103 I105 R106 L109F41-W48 HydrophobicContact CD2-CZ3 4.4Å; F41-W48 HydrophobicContact CE2-CZ3 4.5Å; L44-W48 HydrophobicContact CB-CD2 4.27Å; L44-W48 HydrophobicContact CB-CE3 4.21Å; L44-W48 HydrophobicContact CB-CH2 3.71Å; L44-W48 HydrophobicContact CB-CZ2 3.79Å; L44-W48 HydrophobicContact CB-CZ3 3.93Å; L44-W48 HydrophobicContact CD1-CH2 4.03Å; L44-W48 HydrophobicContact CD1-CZ2 3.95Å; L44-W48 HydrophobicContact CG-CZ2 4.4Å; L44-W48 WeakPolarHBondContact O-CB 3.36Å; L44-W48 PolarHBondContact O-N 3.07Å; T45-W48 PolarHBondContact O-N 3.44Å; W48-S102 WeakPolarHBondContact CZ2-O 3.13Å; W48-S102 PolarHBondContact NE1-O 3.02Å; W48-E103 PolarHBondContact NE1-OE2 3.06Å; W48-I105 HydrophobicContact CH2-CB 4.45Å; W48-I105 HydrophobicContact CH2-CG2 4.09Å; W48-I105 HydrophobicContact CZ2-CB 4.07Å; W48-I105 HydrophobicContact CZ2-CG2 4.22Å; W48-R106 HydrophobicContact CB-CG 4.38Å; W48-R106 HydrophobicContact CD2-CB 4.08Å; W48-R106 HydrophobicContact CD2-CG 3.84Å; W48-R106 HydrophobicContact CE3-CG 4.49Å; W48-R106 HydrophobicContact CG-CB 4.27Å; W48-R106 HydrophobicContact CG-CG 3.75Å; W48-R106 HydrophobicContact CZ2-CB 4.04Å; W48-R106 VanDerWaalsContact O-CZ 3.26Å; W48-R106 PolarHBondContact O-NH1 3.5Å; W48-R106 PolarHBondContact O-NH2 3.44Å; W48-L109 HydrophobicContact CH2-CB 3.88Å; W48-L109 HydrophobicContact CH2-CD1 4.18Å; W48-L109 HydrophobicContact CZ3-CB 3.76Å
49D96.1Very high96.9Very high137 Ų13740.7 Ų40.773%0.73322%0.218SC*.Hα-helixtrans-74.8-45.2172.1-171.162.3000111T45 I46 L47T45-D49 PolarHBondContact O-N 3.17Å; I46-D49 PolarHBondContact O-N 3.47Å; L47-D49 VanDerWaalsContact C-N 3.28Å
50E97.2Very high96.9Very high95 Ų9542.8 Ų42.844%0.44423%0.23SC..SBendtrans-142.9128.3179.5-173.8-177.2176.100110.8I46 L47 V53 K57I46-E50 PolarHBondContact O-N 3.09Å; L47-E50 CarbonylContact C-O 3.4Å; L47-E50 VanDerWaalsContact CA-O 3.23Å; L47-E50 WeakPolarHBondContact CA-O 3.32Å; L47-E50 CarbonylContact O-C 3.6Å; L47-E50 PolarHBondContact O-N 3.03Å; E50-V53 HydrophobicContact CB-CG1 3.83Å; E50-V53 HydrophobicContact CG-CG1 3.85Å; E50-V53 WeakPolarHBondContact O-CG1 3.39Å; E50-K57 IonicContact OE2-NZ 3.63Å; E50-K57 PolarHBondContact OE2-NZ 2.97Å
51S96Very high96.8Very high54 Ų5448 Ų4838%0.37825%0.254SS..SBendtrans-142.3133.3171.2-156.80000110.8L47 L98L47-S51 WeakPolarHBondContact O-CB 3.41Å; S51-L98 PolarHBondContact OG-N 3.33Å
52P97.4Very high96.7Very high61 Ų6149.1 Ų49.140%0.39626%0.26SS..SBendcis-75.6161.6-2.631.4-34.7000114F95 I96 H97P52-F95 HydrophobicContact CB-CB 4.44Å; P52-I96 VanDerWaalsContact CA-O 3.23Å; P52-I96 WeakPolarHBondContact CA-O 3.5Å; P52-I96 WeakPolarHBondContact CB-O 3.33Å; P52-H97 VanDerWaalsContact CB-CE1 3.47Å; P52-H97 WeakPolarHBondContact CB-CE1 3.46Å
53V97.6Very high96.5Very high3 Ų350.6 Ų50.62%0.01828%0.281CS..EExtended strand (participates in β ladder)trans-125.9148.9170.1-64.80000112I46 L47 E50 K57 V58 F95 I96I46-V53 HydrophobicContact CG2-CG1 4.39Å; I46-V53 HydrophobicContact CG2-CG2 4.25Å; L47-V53 HydrophobicContact CD2-CG2 3.71Å; L47-V53 HydrophobicContact CG-CG2 4.33Å; E50-V53 HydrophobicContact CB-CG1 3.83Å; E50-V53 HydrophobicContact CG-CG1 3.85Å; E50-V53 WeakPolarHBondContact O-CG1 3.39Å; V53-K57 HydrophobicContact CB-CD 4.38Å; V53-K57 HydrophobicContact CG1-CD 4.08Å; V53-V58 HydrophobicContact CG2-CG2 4.25Å; V53-F95 CarbonylContact O-C 3.49Å; V53-F95 VanDerWaalsContact O-CA 3.32Å; V53-F95 WeakPolarHBondContact O-CA 3.44Å; V53-I96 PolarHBondContact N-O 3.03Å; V53-I96 PolarHBondContact O-N 3.45Å
54N96.9Very high96.2Very high27 Ų2752.9 Ų52.914%0.14429%0.293CS..EExtended strand (participates in β ladder)trans-70.3141.4171.4-168.9-63000110.3K56 K57 E93 V94 F95N54-K56 PolarHBondContact O-N 2.84Å; N54-K56 VanDerWaalsContact O-N 3.08Å; N54-K56 WeakPolarHBondContact OD1-CB 3.31Å; N54-K56 VanDerWaalsContact OD1-CG 3.3Å; N54-K56 WeakPolarHBondContact OD1-CG 3.46Å; N54-K56 PolarHBondContact OD1-N 2.86Å; N54-K57 WeakPolarHBondContact O-CB 3.37Å; N54-K57 PolarHBondContact O-N 3.5Å; N54-E93 PolarHBondContact ND2-OE1 2.93Å; N54-E93 PolarHBondContact ND2-OE2 3.29Å; N54-V94 WeakPolarHBondContact CA-O 3.26Å; N54-F95 HydrophobicContact CB-CD1 4.07Å; N54-F95 HydrophobicContact CB-CE1 3.82Å
55V96.6Very high95.8Very high22 Ų2258.9 Ų58.913%0.13333%0.325CS..Hα-helixtrans-52.5-32.5175.8171.60000112.2K57 V58 V59 V69 L73 V94 I96V55-K57 VanDerWaalsContact C-N 3.26Å; V55-K57 PolarHBondContact O-N 3.29Å; V55-V58 WeakPolarHBondContact O-CB 3.32Å; V55-V58 PolarHBondContact O-N 3.27Å; V55-V58 VanDerWaalsContact O-N 3.09Å; V55-V59 HydrophobicContact CG1-CG2 4.36Å; V55-V59 PolarHBondContact O-N 3.17Å; V55-V69 HydrophobicContact CG1-CG1 4.03Å; V55-L73 HydrophobicContact CG1-CD1 4.09Å; V55-L73 HydrophobicContact CG2-CD1 3.77Å; V55-V94 HydrophobicContact CG2-CB 3.71Å; V55-V94 HydrophobicContact CG2-CG1 3.74Å; V55-V94 WeakPolarHBondContact CG2-O 3.15Å; V55-V94 PolarHBondContact N-O 3.16Å; V55-I96 HydrophobicContact CG2-CD1 3.88Å; V55-I96 HydrophobicContact CG2-CG1 3.84Å
56K95.3Very high95.3Very high124 Ų12460.6 Ų60.654%0.53934%0.336SS..Hα-helixtrans-57.1-37.5175.2-68.1170.4-174.2164.30112.3N54 V58 V59 T60 E93N54-K56 PolarHBondContact O-N 2.84Å; N54-K56 VanDerWaalsContact O-N 3.08Å; N54-K56 WeakPolarHBondContact OD1-CB 3.31Å; N54-K56 VanDerWaalsContact OD1-CG 3.3Å; N54-K56 WeakPolarHBondContact OD1-CG 3.46Å; N54-K56 PolarHBondContact OD1-N 2.86Å; K56-V58 VanDerWaalsContact C-N 3.34Å; K56-V58 PolarHBondContact O-N 3.24Å; K56-V59 WeakPolarHBondContact O-CB 3.46Å; K56-V59 PolarHBondContact O-N 2.96Å; K56-T60 PolarHBondContact O-N 3.11Å; K56-T60 PolarHBondContact O-OG1 3.16Å; K56-T60 VanDerWaalsContact O-OG1 3.08Å; K56-E93 IonicContact NZ-OE1 2.82Å; K56-E93 PolarHBondContact NZ-OE1 3.37Å
57K96.4Very high95Very high63 Ų6362.4 Ų62.427%0.27436%0.36SS..Hα-helixtrans-63.1-42.6176-176.6166.3176.6169.40110.9I46 E50 V53 N54 V55 V59 T60 E61I46-K57 HydrophobicContact CG2-CG 4.45Å; E50-K57 IonicContact OE2-NZ 3.63Å; E50-K57 PolarHBondContact OE2-NZ 2.97Å; V53-K57 HydrophobicContact CB-CD 4.38Å; V53-K57 HydrophobicContact CG1-CD 4.08Å; N54-K57 WeakPolarHBondContact O-CB 3.37Å; N54-K57 PolarHBondContact O-N 3.5Å; V55-K57 VanDerWaalsContact C-N 3.26Å; V55-K57 PolarHBondContact O-N 3.29Å; K57-V59 PolarHBondContact O-N 3.03Å; K57-T60 PolarHBondContact O-N 3.47Å; K57-E61 HydrophobicContact CG-CG 4.02Å; K57-E61 WeakPolarHBondContact O-CB 3.43Å; K57-E61 VanDerWaalsContact O-CG 3.31Å; K57-E61 WeakPolarHBondContact O-CG 3.46Å; K57-E61 PolarHBondContact O-N 3.18Å
58V97.2Very high94.7Very high0 Ų065.8 Ų65.80%038%0.381CS..Hα-helixtrans-62.8-43.7176.3-179.70000111.8V43 V53 V55 K56 T60 L62 V69 I96V43-V58 HydrophobicContact CG2-CG1 3.85Å; V53-V58 HydrophobicContact CG2-CG2 4.25Å; V55-V58 WeakPolarHBondContact O-CB 3.32Å; V55-V58 PolarHBondContact O-N 3.27Å; V55-V58 VanDerWaalsContact O-N 3.09Å; K56-V58 VanDerWaalsContact C-N 3.34Å; K56-V58 PolarHBondContact O-N 3.24Å; V58-T60 VanDerWaalsContact C-N 3.33Å; V58-T60 PolarHBondContact O-N 2.84Å; V58-L62 HydrophobicContact CB-CD1 4.47Å; V58-L62 HydrophobicContact CG1-CD1 3.51Å; V58-L62 WeakPolarHBondContact O-CB 3.43Å; V58-L62 VanDerWaalsContact O-CD1 3.25Å; V58-L62 WeakPolarHBondContact O-CD1 3.48Å; V58-L62 PolarHBondContact O-N 3.48Å; V58-V69 HydrophobicContact CB-CG1 4.41Å; V58-V69 HydrophobicContact CG1-CG1 3.91Å; V58-I96 HydrophobicContact CG2-CD1 3.79Å
59V96.2Very high94.6Very high31 Ų3165.2 Ų65.219%0.18838%0.379CS..Hα-helixtrans-56.5-48.3174.6163.80000110.6V55 K56 K57 A63 L64 V69V55-V59 HydrophobicContact CG1-CG2 4.36Å; V55-V59 PolarHBondContact O-N 3.17Å; K56-V59 WeakPolarHBondContact O-CB 3.46Å; K56-V59 PolarHBondContact O-N 2.96Å; K57-V59 PolarHBondContact O-N 3.03Å; V59-A63 PolarHBondContact O-N 3.02Å; V59-L64 WeakPolarHBondContact CG1-O 3.3Å; V59-L64 PolarHBondContact O-N 2.91Å; V59-L64 VanDerWaalsContact O-N 3.08Å; V59-V69 HydrophobicContact CG2-CB 4.08Å; V59-V69 HydrophobicContact CG2-CG1 4.31Å; V59-V69 HydrophobicContact CG2-CG2 3.79Å
60T94.9Very high94.5Very high102 Ų10261.5 Ų61.563%0.62636%0.364SS*.Hα-helixtrans-66.5-54.7-179.1-60.60000112.5K56 K57 V58 L62 A63K56-T60 PolarHBondContact O-N 3.11Å; K56-T60 PolarHBondContact O-OG1 3.16Å; K56-T60 VanDerWaalsContact O-OG1 3.08Å; K57-T60 PolarHBondContact O-N 3.47Å; V58-T60 VanDerWaalsContact C-N 3.33Å; V58-T60 PolarHBondContact O-N 2.84Å; T60-L62 VanDerWaalsContact C-N 3.29Å; T60-L62 PolarHBondContact O-N 3.23Å; T60-A63 PolarHBondContact O-N 2.97Å; T60-A63 VanDerWaalsContact O-N 3.16Å
61E95.8Very high94.5Very high126 Ų12660.1 Ų60.159%0.58936%0.363SS*.Hα-helixtrans-65.6-29.7-174-66.7-58.5148.500113.3I46 K57I46-E61 HydrophobicContact CD1-CB 3.69Å; I46-E61 HydrophobicContact CD1-CG 4.28Å; I46-E61 HydrophobicContact CG1-CB 4.37Å; K57-E61 HydrophobicContact CG-CG 4.02Å; K57-E61 WeakPolarHBondContact O-CB 3.43Å; K57-E61 VanDerWaalsContact O-CG 3.31Å; K57-E61 WeakPolarHBondContact O-CG 3.46Å; K57-E61 PolarHBondContact O-N 3.18Å
62L95Very high94.5Very high33 Ų3358 Ų5817%0.17335%0.347CS..THydrogen-bonded Turntrans-94.4-2.6177.2-75.1114.9000114.2L42 V43 I46 V58 T60 L64L42-L62 HydrophobicContact CB-CD2 3.69Å; L42-L62 HydrophobicContact CB-CG 4.41Å; L42-L62 HydrophobicContact CD1-CD2 3.74Å; L42-L62 HydrophobicContact CG-CD2 4.39Å; V43-L62 HydrophobicContact CG2-CD1 4.16Å; I46-L62 HydrophobicContact CD1-CD1 3.49Å; I46-L62 VanDerWaalsContact CD1-CD1 3.49Å; I46-L62 HydrophobicContact CD1-CG 4.46Å; V58-L62 HydrophobicContact CB-CD1 4.47Å; V58-L62 HydrophobicContact CG1-CD1 3.51Å; V58-L62 WeakPolarHBondContact O-CB 3.43Å; V58-L62 VanDerWaalsContact O-CD1 3.25Å; V58-L62 WeakPolarHBondContact O-CD1 3.48Å; V58-L62 PolarHBondContact O-N 3.48Å; T60-L62 VanDerWaalsContact C-N 3.29Å; T60-L62 PolarHBondContact O-N 3.23Å; L62-L64 HydrophobicContact CB-CB 4.41Å; L62-L64 HydrophobicContact CB-CD1 3.8Å; L62-L64 HydrophobicContact CB-CG 3.8Å; L62-L64 HydrophobicContact CD2-CD1 4.1Å; L62-L64 PolarHBondContact O-N 2.96Å
63A92.3Very high94.6Very high90 Ų9055.2 Ų55.274%0.74433%0.329SS*.THydrogen-bonded Turntrans49.546.7-171.700000112.3V59 T60V59-A63 PolarHBondContact O-N 3.02Å; T60-A63 PolarHBondContact O-N 2.97Å; T60-A63 VanDerWaalsContact O-N 3.16Å
64L91.7Very high94.5Very high49 Ų4960.4 Ų60.426%0.25735%0.351SS..  trans-117.2141.3-178.8-68.6178.2000111V59 L62 T68 V69V59-L64 WeakPolarHBondContact CG1-O 3.3Å; V59-L64 PolarHBondContact O-N 2.91Å; V59-L64 VanDerWaalsContact O-N 3.08Å; L62-L64 HydrophobicContact CB-CB 4.41Å; L62-L64 HydrophobicContact CB-CD1 3.8Å; L62-L64 HydrophobicContact CB-CG 3.8Å; L62-L64 HydrophobicContact CD2-CD1 4.1Å; L62-L64 PolarHBondContact O-N 2.96Å; L64-T68 HydrophobicContact CD1-CG2 4.39Å; L64-T68 HydrophobicContact CD2-CG2 4.12Å; L64-V69 HydrophobicContact CB-CG2 3.6Å; L64-V69 HydrophobicContact CD1-CG2 4.14Å
65D89.1Confident94.6Very high125 Ų12566 Ų6667%0.66837%0.37SS*.  trans-66.6152.9172.4-55.6-58.4000112.5G67 T68 V69D65-G67 PolarHBondContact O-N 3.44Å; D65-G67 VanDerWaalsContact O-N 3.14Å; D65-T68 WeakPolarHBondContact O-CA 3.16Å; D65-T68 WeakPolarHBondContact O-CB 3.36Å; D65-T68 PolarHBondContact O-N 3.44Å; D65-V69 PolarHBondContact O-N 2.92Å
66T86.4Confident94.6Very high93 Ų9364.9 Ų64.957%0.57136%0.364SS*.Hα-helixtrans-55.2-35.4175.7-57.20000112.2T68 V69 S70T66-T68 PolarHBondContact O-N 3.3Å; T66-V69 PolarHBondContact O-N 3.21Å; T66-S70 WeakPolarHBondContact O-CB 3.13Å; T66-S70 PolarHBondContact O-N 2.92Å
67G91.1Very high94.8Very high61 Ų6161.9 Ų61.963%0.62935%0.352SS*.Hα-helixtrans-63.2-25.317600000114.1D65 P71D65-G67 PolarHBondContact O-N 3.44Å; D65-G67 VanDerWaalsContact O-N 3.14Å; G67-P71 WeakPolarHBondContact O-CD 3.35Å; G67-P71 WeakPolarHBondContact O-CG 3.42Å
68T92.6Very high94.8Very high73 Ų7365.4 Ų65.445%0.44837%0.369SS..Hα-helixtrans-90.1-39.8177.4-55.40000111.5L64 D65 T66L64-T68 HydrophobicContact CD1-CG2 4.39Å; L64-T68 HydrophobicContact CD2-CG2 4.12Å; D65-T68 WeakPolarHBondContact O-CA 3.16Å; D65-T68 WeakPolarHBondContact O-CB 3.36Å; D65-T68 PolarHBondContact O-N 3.44Å; T66-T68 PolarHBondContact O-N 3.3Å
69V95.3Very high94.8Very high0 Ų068 Ų680%039%0.385CS..Hα-helixtrans-70-41.7-178.6175.70000111.6V55 V58 V59 L64 D65 T66 L72 L73V55-V69 HydrophobicContact CG1-CG1 4.03Å; V58-V69 HydrophobicContact CB-CG1 4.41Å; V58-V69 HydrophobicContact CG1-CG1 3.91Å; V59-V69 HydrophobicContact CG2-CB 4.08Å; V59-V69 HydrophobicContact CG2-CG1 4.31Å; V59-V69 HydrophobicContact CG2-CG2 3.79Å; L64-V69 HydrophobicContact CB-CG2 3.6Å; L64-V69 HydrophobicContact CD1-CG2 4.14Å; D65-V69 PolarHBondContact O-N 2.92Å; T66-V69 PolarHBondContact O-N 3.21Å; V69-L72 WeakPolarHBondContact O-CB 3.13Å; V69-L72 PolarHBondContact O-N 3.13Å; V69-L72 VanDerWaalsContact O-N 3.11Å; V69-L73 HydrophobicContact CG1-CD1 3.54Å; V69-L73 HydrophobicContact CG1-CD2 4.49Å; V69-L73 HydrophobicContact CG1-CG 3.78Å; V69-L73 WeakPolarHBondContact O-CG 3.43Å; V69-L73 PolarHBondContact O-N 3.3Å
70S94Very high94.9Very high60 Ų6070.9 Ų70.942%0.4240%0.399SS..Hα-helixtrans-59.1-48.3-176.2177.60000113.7T66 L72 L73 K74T66-S70 WeakPolarHBondContact O-CB 3.13Å; T66-S70 PolarHBondContact O-N 2.92Å; S70-L72 VanDerWaalsContact C-N 3.34Å; S70-L72 PolarHBondContact O-N 3Å; S70-L73 PolarHBondContact O-N 2.87Å; S70-K74 WeakPolarHBondContact O-CB 3.42Å; S70-K74 PolarHBondContact O-N 3.28Å
71P96.3Very high95.1Very high65 Ų6566.1 Ų66.142%0.42237%0.37SS..Hα-helixtrans-65.5-31.5173.5-22.133.6000114.2G67 R75G67-P71 WeakPolarHBondContact O-CD 3.35Å; G67-P71 WeakPolarHBondContact O-CG 3.42Å; P71-R75 WeakPolarHBondContact O-CG 3.49Å; P71-R75 PolarHBondContact O-N 2.98Å; P71-R75 PolarHBondContact O-NE 2.9Å
72L97.2Very high95.2Very high9 Ų960.2 Ų60.25%0.04734%0.342CS..Hα-helixtrans-63.2-52.9174.3170.864000110.5P39 Q40 V43 V69 S70 K74 R75 M76P39-L72 HydrophobicContact CB-CD1 4.39Å; P39-L72 HydrophobicContact CB-CD2 4.1Å; Q40-L72 HydrophobicContact CG-CD1 3.56Å; V43-L72 HydrophobicContact CG2-CD2 3.93Å; V69-L72 WeakPolarHBondContact O-CB 3.13Å; V69-L72 PolarHBondContact O-N 3.13Å; V69-L72 VanDerWaalsContact O-N 3.11Å; S70-L72 VanDerWaalsContact C-N 3.34Å; S70-L72 PolarHBondContact O-N 3Å; L72-K74 PolarHBondContact O-N 3.08Å; L72-R75 WeakPolarHBondContact O-CB 3.37Å; L72-R75 PolarHBondContact O-N 3.48Å; L72-R75 VanDerWaalsContact O-N 3.16Å; L72-M76 HydrophobicContact CD1-SD 4.33Å; L72-M76 HydrophobicContact CG-SD 4.32Å; L72-M76 WeakPolarHBondContact O-CG 3.48Å; L72-M76 PolarHBondContact O-N 3.33Å
73L97.8Very high95.4Very high3 Ų364.4 Ų64.42%0.01636%0.359CS..Hα-helixtrans-65.3-39.6-179.1-61.5-179.6000111.9V43 V55 V69 S70 R75 M76 E77 I82 I96V43-L73 HydrophobicContact CG1-CD2 3.87Å; V43-L73 HydrophobicContact CG2-CD2 4.35Å; V55-L73 HydrophobicContact CG1-CD1 4.09Å; V55-L73 HydrophobicContact CG2-CD1 3.77Å; V69-L73 HydrophobicContact CG1-CD1 3.54Å; V69-L73 HydrophobicContact CG1-CD2 4.49Å; V69-L73 HydrophobicContact CG1-CG 3.78Å; V69-L73 WeakPolarHBondContact O-CG 3.43Å; V69-L73 PolarHBondContact O-N 3.3Å; S70-L73 PolarHBondContact O-N 2.87Å; L73-R75 VanDerWaalsContact C-N 3.27Å; L73-R75 PolarHBondContact O-N 3.49Å; L73-M76 HydrophobicContact CD2-SD 4.33Å; L73-M76 PolarHBondContact O-N 3.49Å; L73-M76 VanDerWaalsContact O-N 3.12Å; L73-E77 WeakPolarHBondContact O-CB 3.39Å; L73-E77 PolarHBondContact O-N 2.74Å; L73-I82 HydrophobicContact CB-CD1 3.92Å; L73-I82 HydrophobicContact CD2-CD1 3.76Å; L73-I82 HydrophobicContact CG-CD1 4.4Å; L73-I82 WeakPolarHBondContact O-CD1 3.37Å; L73-I96 HydrophobicContact CD1-CD1 3.38Å; L73-I96 HydrophobicContact CD1-CG1 4.14Å; L73-I96 HydrophobicContact CD2-CD1 3.75Å; L73-I96 HydrophobicContact CG-CD1 4.18Å
74K97.2Very high95.6Very high113 Ų11364 Ų6449%0.49134%0.338SS..Hα-helixtrans-56.4-42.9173.4-176177.3179.8179.20111.6S70 L72 E77 Q78S70-K74 WeakPolarHBondContact O-CB 3.42Å; S70-K74 PolarHBondContact O-N 3.28Å; L72-K74 PolarHBondContact O-N 3.08Å; K74-E77 PolarHBondContact O-N 3.26Å; K74-Q78 VanDerWaalsContact O-CG 3.26Å; K74-Q78 WeakPolarHBondContact O-CG 3.47Å; K74-Q78 PolarHBondContact O-N 3.39Å; K74-Q78 VanDerWaalsContact O-N 3.08Å
75R97.2Very high95.8Very high143 Ų14365.9 Ų65.954%0.5435%0.346SS..Hα-helixtrans-66.7-38.9176.4-76-177.4-71174.7-2.1112.3P71 L72 L73 Q78 V79P71-R75 WeakPolarHBondContact O-CG 3.49Å; P71-R75 PolarHBondContact O-N 2.98Å; P71-R75 PolarHBondContact O-NE 2.9Å; L72-R75 WeakPolarHBondContact O-CB 3.37Å; L72-R75 PolarHBondContact O-N 3.48Å; L72-R75 VanDerWaalsContact O-N 3.16Å; L73-R75 VanDerWaalsContact C-N 3.27Å; L73-R75 PolarHBondContact O-N 3.49Å; R75-Q78 PolarHBondContact O-N 3.32Å; R75-V79 WeakPolarHBondContact O-CG2 3.32Å; R75-V79 PolarHBondContact O-N 3.17Å
76M98.4Very high96.1Very high0 Ų068 Ų680%035%0.345CS..Hα-helixtrans-65.6-40.5176.7-68.9179.874.100112.2Q40 V43 L44 L72 L73 V79 D80 L81 I82Q40-M76 HydrophobicContact CB-CE 3.99Å; Q40-M76 HydrophobicContact CB-CG 4.26Å; Q40-M76 HydrophobicContact CB-SD 3.96Å; Q40-M76 HydrophobicContact CG-CE 4.39Å; Q40-M76 HydrophobicContact CG-CG 3.63Å; Q40-M76 HydrophobicContact CG-SD 3.78Å; Q40-M76 WeakPolarHBondContact O-CE 3.5Å; V43-M76 HydrophobicContact CB-CE 3.91Å; V43-M76 HydrophobicContact CB-SD 3.9Å; V43-M76 HydrophobicContact CG1-CE 3.8Å; V43-M76 HydrophobicContact CG1-SD 3.85Å; V43-M76 HydrophobicContact CG2-SD 4.19Å; L44-M76 HydrophobicContact CD2-CE 3.83Å; L44-M76 HydrophobicContact CG-CE 3.88Å; L72-M76 HydrophobicContact CD1-SD 4.33Å; L72-M76 HydrophobicContact CG-SD 4.32Å; L72-M76 WeakPolarHBondContact O-CG 3.48Å; L72-M76 PolarHBondContact O-N 3.33Å; L73-M76 HydrophobicContact CD2-SD 4.33Å; L73-M76 PolarHBondContact O-N 3.49Å; L73-M76 VanDerWaalsContact O-N 3.12Å; M76-V79 WeakPolarHBondContact O-CG2 3.22Å; M76-V79 PolarHBondContact O-N 3.42Å; M76-D80 PolarHBondContact O-N 2.89Å; M76-L81 HydrophobicContact CB-CB 4.3Å; M76-L81 HydrophobicContact CE-CB 4.36Å; M76-L81 PolarHBondContact O-N 3.08Å; M76-I82 HydrophobicContact CB-CD1 3.69Å; M76-I82 HydrophobicContact CB-CG1 3.74Å; M76-I82 HydrophobicContact CB-CG2 4.5Å; M76-I82 HydrophobicContact CE-CG2 3.98Å
77E98.3Very high96.6Very high61 Ų6164.6 Ų64.629%0.28532%0.324SS..Hα-helixtrans-63.7-42175.6179.5171.4-118.200111.7L73 K74 V79 D80 I82 R84L73-E77 WeakPolarHBondContact O-CB 3.39Å; L73-E77 PolarHBondContact O-N 2.74Å; K74-E77 PolarHBondContact O-N 3.26Å; E77-V79 PolarHBondContact O-N 2.97Å; E77-D80 PolarHBondContact O-N 3.14Å; E77-I82 WeakPolarHBondContact CA-O 3.36Å; E77-I82 HydrophobicContact CB-CG1 4.11Å; E77-R84 VanDerWaalsContact OE1-CB 3.32Å; E77-R84 WeakPolarHBondContact OE1-CB 3.4Å; E77-R84 PolarHBondContact OE1-N 3.03Å; E77-R84 IonicContact OE1-NE 3.91Å; E77-R84 IonicContact OE2-CZ 3.65Å; E77-R84 IonicContact OE2-NE 3.93Å; E77-R84 PolarHBondContact OE2-NE 3.05Å; E77-R84 IonicContact OE2-NH2 2.68Å; E77-R84 PolarHBondContact OE2-NH2 3.37Å
78Q97.8Very high96.7Very high137 Ų13770.8 Ų70.864%0.6434%0.337SS*.Hα-helixtrans-59.5-27.4176.4-76.7171.4-20.400114.1K74 R75K74-Q78 VanDerWaalsContact O-CG 3.26Å; K74-Q78 WeakPolarHBondContact O-CG 3.47Å; K74-Q78 PolarHBondContact O-N 3.39Å; K74-Q78 VanDerWaalsContact O-N 3.08Å; R75-Q78 PolarHBondContact O-N 3.32Å
79V96.9Very high96.7Very high54 Ų5474.1 Ų74.133%0.32736%0.357SS..THydrogen-bonded Turntrans-103.218.2177.7-59.90000112.5R75 M76 E77 L81 K101R75-V79 WeakPolarHBondContact O-CG2 3.32Å; R75-V79 PolarHBondContact O-N 3.17Å; M76-V79 WeakPolarHBondContact O-CG2 3.22Å; M76-V79 PolarHBondContact O-N 3.42Å; E77-V79 PolarHBondContact O-N 2.97Å; V79-L81 HydrophobicContact CG2-CB 4.39Å; V79-L81 HydrophobicContact CG2-CD1 3.65Å; V79-L81 HydrophobicContact CG2-CG 3.81Å; V79-L81 PolarHBondContact O-N 3.18Å; V79-K101 WeakPolarHBondContact O-CD 3.36Å; V79-K101 PolarHBondContact O-NZ 3.16Å
80D97.8Very high96.6Very high92 Ų9276.4 Ų76.449%0.49237%0.369SS..THydrogen-bonded Turntrans58.131.1175.7-169.944.8000113.4M76 E77 T99 K101M76-D80 PolarHBondContact O-N 2.89Å; E77-D80 PolarHBondContact O-N 3.14Å; D80-T99 WeakPolarHBondContact O-CB 3.48Å; D80-T99 PolarHBondContact O-OG1 3.06Å; D80-K101 HydrophobicContact CB-CD 4.23Å; D80-K101 WeakPolarHBondContact O-CB 3.49Å
81L98.2Very high96.3Very high1 Ų180.9 Ų80.91%0.00538%0.383CS..SBendtrans-86.4-26.2173.2-73.7171.9000112.3L36 L44 M76 V79 T99 K101 S102 I105L36-L81 HydrophobicContact CD2-CD1 3.4Å; L36-L81 HydrophobicContact CD2-CD2 4.27Å; L36-L81 HydrophobicContact CD2-CG 4.49Å; L44-L81 HydrophobicContact CD1-CD2 4.34Å; M76-L81 HydrophobicContact CB-CB 4.3Å; M76-L81 HydrophobicContact CE-CB 4.36Å; M76-L81 PolarHBondContact O-N 3.08Å; V79-L81 HydrophobicContact CG2-CB 4.39Å; V79-L81 HydrophobicContact CG2-CD1 3.65Å; V79-L81 HydrophobicContact CG2-CG 3.81Å; V79-L81 PolarHBondContact O-N 3.18Å; L81-T99 PolarHBondContact O-OG1 3.24Å; L81-K101 HydrophobicContact CD2-CD 4.46Å; L81-K101 HydrophobicContact CD2-CG 4.45Å; L81-S102 WeakPolarHBondContact O-CB 3.32Å; L81-S102 PolarHBondContact O-OG 3.33Å; L81-I105 HydrophobicContact CD2-CD1 3.46Å; L81-I105 VanDerWaalsContact CD2-CD1 3.46Å
82I98.6Very high96Very high3 Ų387.6 Ų87.62%0.01540%0.4CS..EExtended strand (participates in β ladder)trans-143.4160.3179.665.7176.1000109.7L44 L47 L73 M76 E77 R84 I96 H97L44-I82 HydrophobicContact CD2-CG2 4.25Å; L47-I82 HydrophobicContact CD1-CG2 3.53Å; L73-I82 HydrophobicContact CB-CD1 3.92Å; L73-I82 HydrophobicContact CD2-CD1 3.76Å; L73-I82 HydrophobicContact CG-CD1 4.4Å; L73-I82 WeakPolarHBondContact O-CD1 3.37Å; M76-I82 HydrophobicContact CB-CD1 3.69Å; M76-I82 HydrophobicContact CB-CG1 3.74Å; M76-I82 HydrophobicContact CB-CG2 4.5Å; M76-I82 HydrophobicContact CE-CG2 3.98Å; E77-I82 WeakPolarHBondContact CA-O 3.36Å; E77-I82 HydrophobicContact CB-CG1 4.11Å; I82-R84 HydrophobicContact CD1-CG 4.36Å; I82-I96 HydrophobicContact CB-CG2 3.61Å; I82-I96 HydrophobicContact CD1-CG2 3.62Å; I82-I96 HydrophobicContact CG1-CG2 4.08Å; I82-I96 HydrophobicContact CG2-CG2 3.86Å; I82-H97 CarbonylContact C-O 3.57Å; I82-H97 VanDerWaalsContact CA-O 3.23Å; I82-H97 WeakPolarHBondContact CA-O 3.47Å; I82-H97 WeakPolarHBondContact CB-O 3.47Å
83K98.5Very high95.8Very high120 Ų12089.4 Ų89.452%0.52241%0.409SS..EExtended strand (participates in β ladder)trans-117133.2164.7178.7-176.7176.2-166.40109.2I96 H97K83-I96 CarbonylContact O-C 3.53Å; K83-I96 WeakPolarHBondContact O-CA 3.28Å; K83-H97 HydrophobicContact CB-CB 4.34Å; K83-H97 PolarHBondContact N-O 2.78Å; K83-H97 PolarHBondContact O-N 2.82Å
84R97.3Very high95.8Very high83 Ų8390.5 Ų90.531%0.31342%0.415SS..EExtended strand (participates in β ladder)trans-98139.9172.7-59.8-174.8-62.81565.3110.7E77 I82 V94 F95E77-R84 VanDerWaalsContact OE1-CB 3.32Å; E77-R84 WeakPolarHBondContact OE1-CB 3.4Å; E77-R84 PolarHBondContact OE1-N 3.03Å; E77-R84 IonicContact OE1-NE 3.91Å; E77-R84 IonicContact OE2-CZ 3.65Å; E77-R84 IonicContact OE2-NE 3.93Å; E77-R84 PolarHBondContact OE2-NE 3.05Å; E77-R84 IonicContact OE2-NH2 2.68Å; E77-R84 PolarHBondContact OE2-NH2 3.37Å; I82-R84 HydrophobicContact CD1-CG 4.36Å; R84-V94 HydrophobicContact CB-CG1 4.17Å; R84-F95 CarbonylContact C-O 3.16Å; R84-F95 WeakPolarHBondContact CA-O 3.16Å
85E96.8Very high95.8Very high88 Ų8888 Ų8841%0.41140%0.404SS..EExtended strand (participates in β ladder)trans-131.5128.7179.7-172.8169.1149.600109.2V94 F95 H97E85-V94 CarbonylContact O-C 3.54Å; E85-V94 WeakPolarHBondContact O-CA 3.31Å; E85-F95 PolarHBondContact N-O 2.63Å; E85-F95 PolarHBondContact O-N 3.02Å; E85-H97 IonicContact OE2-CE1 3.98Å; E85-H97 IonicContact OE2-NE2 3.9Å; E85-H97 PolarHBondContact OE2-NE2 3.4Å
86R95.4Very high95.8Very high170 Ų17081.1 Ų81.164%0.64238%0.379SS*.EExtended strand (participates in β ladder)trans-84.2137.3171.1-79.2-178.9-174.8-90.11.9108.6Q91 E93 V94R86-Q91 PolarHBondContact NH1-O 3.39Å; R86-E93 WeakPolarHBondContact CA-O 3.45Å; R86-V94 HydrophobicContact CG-CG2 4.11Å
87S94.9Very high95.8Very high21 Ų2183.3 Ų83.315%0.14739%0.389CS..  trans-62.2138.2174.6-178.80000111.2V89 D90 E93S87-V89 VanDerWaalsContact C-N 3.31Å; S87-V89 PolarHBondContact OG-N 3.14Å; S87-D90 WeakPolarHBondContact CB-O 3.45Å; S87-D90 PolarHBondContact OG-N 3Å; S87-E93 PolarHBondContact N-O 2.88Å
88E93.6Very high95.8Very high190 Ų19081.9 Ų81.989%0.88838%0.383SS*.SBendtrans-75.2-23.1171.3-61.1-172.2162.400112.2
89V93.4Very high95.9Very high144 Ų14476.2 Ų76.287%0.87336%0.358SS*.SBendtrans-84.4-44.2-177.6-178.20000111.7S87S87-V89 VanDerWaalsContact C-N 3.31Å; S87-V89 PolarHBondContact OG-N 3.14Å
90D93.5Very high95.9Very high47 Ų4780.7 Ų80.725%0.25138%0.38SS..  trans-135.8103.8174.2-176.7-13.1000109.5S87 R92 E93S87-D90 WeakPolarHBondContact CB-O 3.45Å; S87-D90 PolarHBondContact OG-N 3Å; D90-R92 PolarHBondContact O-N 3.12Å; D90-R92 WeakPolarHBondContact OD1-CB 3.46Å; D90-R92 WeakPolarHBondContact OD1-CG 3.38Å; D90-R92 IonicContact OD1-CZ 2.6Å; D90-R92 PolarHBondContact OD1-N 3Å; D90-R92 IonicContact OD1-NE 2.63Å; D90-R92 PolarHBondContact OD1-NE 3.31Å; D90-R92 IonicContact OD1-NH2 2.8Å; D90-R92 IonicContact OD2-CZ 3.4Å; D90-R92 IonicContact OD2-NE 3.3Å; D90-R92 PolarHBondContact OD2-NE 3.13Å; D90-R92 IonicContact OD2-NH2 3.49Å; D90-R92 PolarHBondContact OD2-NH2 3.4Å; D90-E93 HydrophobicContact CB-CG 4.17Å; D90-E93 WeakPolarHBondContact O-CB 3.25Å; D90-E93 PolarHBondContact O-N 3.38Å
91Q87.5Confident95.9Very high155 Ų15580.2 Ų80.272%0.72437%0.373SS*.THydrogen-bonded Turntrans-61.4-10.8-176.2-64.6-173.5-2.600114.7R86 E93R86-Q91 PolarHBondContact NH1-O 3.39Å; Q91-E93 VanDerWaalsContact C-N 3.29Å
92R89.4Confident95.8Very high206 Ų20680.2 Ų80.278%0.77737%0.373SS*.THydrogen-bonded Turntrans-76.6-19.7172.1-57.6177.3-64.7174.72.7112D90D90-R92 PolarHBondContact O-N 3.12Å; D90-R92 WeakPolarHBondContact OD1-CB 3.46Å; D90-R92 WeakPolarHBondContact OD1-CG 3.38Å; D90-R92 IonicContact OD1-CZ 2.6Å; D90-R92 PolarHBondContact OD1-N 3Å; D90-R92 IonicContact OD1-NE 2.63Å; D90-R92 PolarHBondContact OD1-NE 3.31Å; D90-R92 IonicContact OD1-NH2 2.8Å; D90-R92 IonicContact OD2-CZ 3.4Å; D90-R92 IonicContact OD2-NE 3.3Å; D90-R92 PolarHBondContact OD2-NE 3.13Å; D90-R92 IonicContact OD2-NH2 3.49Å; D90-R92 PolarHBondContact OD2-NH2 3.4Å
93E93.9Very high95.8Very high47 Ų4783.2 Ų83.222%0.2239%0.387CS..  trans-87.9135.6177.9-58.2-143.4129.400111.6N54 K56 R86 S87 D90 Q91 F95N54-E93 PolarHBondContact ND2-OE1 2.93Å; N54-E93 PolarHBondContact ND2-OE2 3.29Å; K56-E93 IonicContact NZ-OE1 2.82Å; K56-E93 PolarHBondContact NZ-OE1 3.37Å; R86-E93 WeakPolarHBondContact CA-O 3.45Å; S87-E93 PolarHBondContact N-O 2.88Å; D90-E93 HydrophobicContact CB-CG 4.17Å; D90-E93 WeakPolarHBondContact O-CB 3.25Å; D90-E93 PolarHBondContact O-N 3.38Å; Q91-E93 VanDerWaalsContact C-N 3.29Å; E93-F95 HydrophobicContact CB-CE2 4.22Å
94V96.4Very high95.7Very high26 Ų2681.9 Ų81.916%0.15839%0.389CS..EExtended strand (participates in β ladder)trans-126.3127.5176.9-177.70000107.2N54 V55 R84 E85 R86N54-V94 WeakPolarHBondContact CA-O 3.26Å; V55-V94 HydrophobicContact CG2-CB 3.71Å; V55-V94 HydrophobicContact CG2-CG1 3.74Å; V55-V94 WeakPolarHBondContact CG2-O 3.15Å; V55-V94 PolarHBondContact N-O 3.16Å; R84-V94 HydrophobicContact CB-CG1 4.17Å; E85-V94 CarbonylContact O-C 3.54Å; E85-V94 WeakPolarHBondContact O-CA 3.31Å; R86-V94 HydrophobicContact CG-CG2 4.11Å
95F97.7Very high95.6Very high59 Ų5978 Ų7826%0.25937%0.374SS..EExtended strand (participates in β ladder)trans-104153.7173.4-66.2-84.7000110.1P52 V53 N54 R84 E85 E93P52-F95 HydrophobicContact CB-CB 4.44Å; V53-F95 CarbonylContact O-C 3.49Å; V53-F95 VanDerWaalsContact O-CA 3.32Å; V53-F95 WeakPolarHBondContact O-CA 3.44Å; N54-F95 HydrophobicContact CB-CD1 4.07Å; N54-F95 HydrophobicContact CB-CE1 3.82Å; R84-F95 CarbonylContact C-O 3.16Å; R84-F95 WeakPolarHBondContact CA-O 3.16Å; E85-F95 PolarHBondContact N-O 2.63Å; E85-F95 PolarHBondContact O-N 3.02Å; E93-F95 HydrophobicContact CB-CE2 4.22Å
96I98Very high95.7Very high0 Ų078.6 Ų78.60%037%0.373CS..EExtended strand (participates in β ladder)trans-125133.6179.8-47.9165.1000108L47 P52 V53 V55 V58 L73 I82 K83L47-I96 HydrophobicContact CD1-CG2 3.89Å; L47-I96 HydrophobicContact CD2-CB 4.27Å; L47-I96 HydrophobicContact CD2-CG2 4.21Å; L47-I96 WeakPolarHBondContact CD2-O 3.41Å; P52-I96 VanDerWaalsContact CA-O 3.23Å; P52-I96 WeakPolarHBondContact CA-O 3.5Å; P52-I96 WeakPolarHBondContact CB-O 3.33Å; V53-I96 PolarHBondContact N-O 3.03Å; V53-I96 PolarHBondContact O-N 3.45Å; V55-I96 HydrophobicContact CG2-CD1 3.88Å; V55-I96 HydrophobicContact CG2-CG1 3.84Å; V58-I96 HydrophobicContact CG2-CD1 3.79Å; L73-I96 HydrophobicContact CD1-CD1 3.38Å; L73-I96 HydrophobicContact CD1-CG1 4.14Å; L73-I96 HydrophobicContact CD2-CD1 3.75Å; L73-I96 HydrophobicContact CG-CD1 4.18Å; I82-I96 HydrophobicContact CB-CG2 3.61Å; I82-I96 HydrophobicContact CD1-CG2 3.62Å; I82-I96 HydrophobicContact CG1-CG2 4.08Å; I82-I96 HydrophobicContact CG2-CG2 3.86Å; K83-I96 CarbonylContact O-C 3.53Å; K83-I96 WeakPolarHBondContact O-CA 3.28Å
97H98.6Very high95.7Very high46 Ų4675 Ų7521%0.21337%0.371CS..EExtended strand (participates in β ladder)trans-117150179.7-57.2-111.1000109.8P52 I82 K83 E85P52-H97 VanDerWaalsContact CB-CE1 3.47Å; P52-H97 WeakPolarHBondContact CB-CE1 3.46Å; I82-H97 CarbonylContact C-O 3.57Å; I82-H97 VanDerWaalsContact CA-O 3.23Å; I82-H97 WeakPolarHBondContact CA-O 3.47Å; I82-H97 WeakPolarHBondContact CB-O 3.47Å; K83-H97 HydrophobicContact CB-CB 4.34Å; K83-H97 PolarHBondContact N-O 2.78Å; K83-H97 PolarHBondContact O-N 2.82Å; E85-H97 IonicContact OE2-CE1 3.98Å; E85-H97 IonicContact OE2-NE2 3.9Å; E85-H97 PolarHBondContact OE2-NE2 3.4Å
98L98.4Very high95.6Very high31 Ų3177 Ų7716%0.16238%0.379CS..EExtended strand (participates in β ladder)trans-65.1158.4163-71.6159.2000110.7L44 L47 S51 S102 E103L44-L98 HydrophobicContact CD2-CD2 4.24Å; L47-L98 HydrophobicContact CB-CD1 4.26Å; L47-L98 HydrophobicContact CB-CD2 3.68Å; L47-L98 HydrophobicContact CB-CG 3.83Å; L47-L98 HydrophobicContact CD1-CD2 4.32Å; L47-L98 VanDerWaalsContact O-CD1 3.29Å; L47-L98 WeakPolarHBondContact O-CD1 3.41Å; S51-L98 PolarHBondContact OG-N 3.33Å; L98-S102 WeakPolarHBondContact CD2-OG 3.31Å; L98-E103 HydrophobicContact CB-CG 4.35Å; L98-E103 HydrophobicContact CD1-CG 4.43Å; L98-E103 WeakPolarHBondContact CD1-OE2 3.3Å; L98-E103 WeakPolarHBondContact CD2-OE2 3.35Å
99T98.4Very high95.7Very high18 Ų1868.1 Ų68.111%0.1134%0.337CS..  trans-115.5165.4169.461.20000108D80 L81 K101 S102 E103D80-T99 WeakPolarHBondContact O-CB 3.48Å; D80-T99 PolarHBondContact O-OG1 3.06Å; L81-T99 PolarHBondContact O-OG1 3.24Å; T99-K101 PolarHBondContact O-N 2.92Å; T99-S102 PolarHBondContact N-OG 3.18Å; T99-S102 PolarHBondContact O-N 3.25Å; T99-S102 VanDerWaalsContact O-N 3.11Å; T99-S102 PolarHBondContact O-OG 3.37Å; T99-S102 VanDerWaalsContact O-OG 3.06Å; T99-S102 PolarHBondContact OG1-N 3.3Å; T99-S102 PolarHBondContact OG1-OG 2.91Å; T99-E103 PolarHBondContact O-N 3.24Å; T99-E103 VanDerWaalsContact O-N 3.08Å
100D98Very high95.5Very high148 Ų14864.9 Ų64.979%0.79132%0.321SS*.Hα-helixtrans-56.5-38.2173.8-64.9-32.7000111S102 E103 T104D100-S102 PolarHBondContact O-N 3.34Å; D100-E103 PolarHBondContact O-N 3.38Å; D100-T104 WeakPolarHBondContact O-CG2 3.47Å; D100-T104 PolarHBondContact O-N 3.09Å
101K97Very high95.3Very high82 Ų8265.6 Ų65.636%0.35733%0.325SS..Hα-helixtrans-60-47176.2-179.4-179.6179.4179.50111.8V79 D80 L81 T99 E103 T104 I105V79-K101 WeakPolarHBondContact O-CD 3.36Å; V79-K101 PolarHBondContact O-NZ 3.16Å; D80-K101 HydrophobicContact CB-CD 4.23Å; D80-K101 WeakPolarHBondContact O-CB 3.49Å; L81-K101 HydrophobicContact CD2-CD 4.46Å; L81-K101 HydrophobicContact CD2-CG 4.45Å; T99-K101 PolarHBondContact O-N 2.92Å; K101-E103 VanDerWaalsContact C-N 3.29Å; K101-E103 PolarHBondContact O-N 3.15Å; K101-T104 PolarHBondContact O-N 3.44Å; K101-T104 PolarHBondContact O-OG1 2.97Å; K101-I105 WeakPolarHBondContact O-CG1 3.05Å
102S97.2Very high95.6Very high0 Ų058.4 Ų58.40%029%0.292CS..Hα-helixtrans-68-2917840.90000113W48 L81 L98 T99 D100 T104 I105 R106W48-S102 WeakPolarHBondContact CZ2-O 3.13Å; W48-S102 PolarHBondContact NE1-O 3.02Å; L81-S102 WeakPolarHBondContact O-CB 3.32Å; L81-S102 PolarHBondContact O-OG 3.33Å; L98-S102 WeakPolarHBondContact CD2-OG 3.31Å; T99-S102 PolarHBondContact N-OG 3.18Å; T99-S102 PolarHBondContact O-N 3.25Å; T99-S102 VanDerWaalsContact O-N 3.11Å; T99-S102 PolarHBondContact O-OG 3.37Å; T99-S102 VanDerWaalsContact O-OG 3.06Å; T99-S102 PolarHBondContact OG1-N 3.3Å; T99-S102 PolarHBondContact OG1-OG 2.91Å; D100-S102 PolarHBondContact O-N 3.34Å; S102-T104 PolarHBondContact O-N 3.22Å; S102-I105 WeakPolarHBondContact O-CB 3.43Å; S102-I105 PolarHBondContact O-N 3.17Å; S102-I105 VanDerWaalsContact O-N 3.14Å; S102-R106 PolarHBondContact O-N 3.25Å
103E97.3Very high95.5Very high67 Ų6753.2 Ų53.231%0.31329%0.287SS..Hα-helixtrans-69.6-30.4173.6-69.1-46.2-108.300114.3W48 L98 T99 D100 K101 I105 R106W48-E103 PolarHBondContact NE1-OE2 3.06Å; L98-E103 HydrophobicContact CB-CG 4.35Å; L98-E103 HydrophobicContact CD1-CG 4.43Å; L98-E103 WeakPolarHBondContact CD1-OE2 3.3Å; L98-E103 WeakPolarHBondContact CD2-OE2 3.35Å; T99-E103 PolarHBondContact O-N 3.24Å; T99-E103 VanDerWaalsContact O-N 3.08Å; D100-E103 PolarHBondContact O-N 3.38Å; K101-E103 VanDerWaalsContact C-N 3.29Å; K101-E103 PolarHBondContact O-N 3.15Å; E103-I105 PolarHBondContact O-N 3.32Å; E103-R106 WeakPolarHBondContact O-CB 3.34Å; E103-R106 PolarHBondContact O-N 3.46Å; E103-R106 IonicContact OE1-NH1 3.39Å; E103-R106 PolarHBondContact OE1-NH1 2.96Å
104T96.5Very high95.4Very high92 Ų9256.2 Ų56.256%0.56431%0.305SS*.Hα-helixtrans-64.3-23171.665.80000113.3D100 K101 S102D100-T104 WeakPolarHBondContact O-CG2 3.47Å; D100-T104 PolarHBondContact O-N 3.09Å; K101-T104 PolarHBondContact O-N 3.44Å; K101-T104 PolarHBondContact O-OG1 2.97Å; S102-T104 PolarHBondContact O-N 3.22Å
105I96.6Very high95.2Very high0 Ų059.4 Ų59.40%032%0.317CS..Hα-helixtrans-84.1-29.1-177.5-55.2172.2000111.3Y34 L36 W48 L81 K101 S102 E103 P107 E108 L109Y34-I105 HydrophobicContact CD1-CD1 3.89Å; Y34-I105 HydrophobicContact CD1-CG1 3.61Å; Y34-I105 HydrophobicContact CD2-CG1 4.38Å; Y34-I105 HydrophobicContact CD2-CG2 3.94Å; Y34-I105 HydrophobicContact CE1-CG1 3.79Å; Y34-I105 HydrophobicContact CE2-CG2 4.13Å; Y34-I105 HydrophobicContact CG-CD1 3.99Å; Y34-I105 HydrophobicContact CG-CG1 3.91Å; Y34-I105 HydrophobicContact CG-CG2 4.2Å; L36-I105 HydrophobicContact CD1-CD1 4.36Å; L36-I105 HydrophobicContact CD1-CG2 4.06Å; W48-I105 HydrophobicContact CH2-CB 4.45Å; W48-I105 HydrophobicContact CH2-CG2 4.09Å; W48-I105 HydrophobicContact CZ2-CB 4.07Å; W48-I105 HydrophobicContact CZ2-CG2 4.22Å; L81-I105 HydrophobicContact CD2-CD1 3.46Å; L81-I105 VanDerWaalsContact CD2-CD1 3.46Å; K101-I105 WeakPolarHBondContact O-CG1 3.05Å; S102-I105 WeakPolarHBondContact O-CB 3.43Å; S102-I105 PolarHBondContact O-N 3.17Å; S102-I105 VanDerWaalsContact O-N 3.14Å; E103-I105 PolarHBondContact O-N 3.32Å; I105-P107 VanDerWaalsContact C-CD 3.4Å; I105-P107 VanDerWaalsContact O-N 3.16Å; I105-E108 PolarHBondContact O-N 3.37Å; I105-L109 HydrophobicContact CG2-CD1 3.78Å; I105-L109 HydrophobicContact CG2-CG 4.42Å
106R97.2Very high95Very high101 Ų10158.4 Ų58.438%0.38132%0.315SS..Hα-helixtrans-46-47.8-173.2-172.8177.5-179.3157.35.8114.1W48 S102 E103 E108 L109 S110W48-R106 HydrophobicContact CB-CG 4.38Å; W48-R106 HydrophobicContact CD2-CB 4.08Å; W48-R106 HydrophobicContact CD2-CG 3.84Å; W48-R106 HydrophobicContact CE3-CG 4.49Å; W48-R106 HydrophobicContact CG-CB 4.27Å; W48-R106 HydrophobicContact CG-CG 3.75Å; W48-R106 HydrophobicContact CZ2-CB 4.04Å; W48-R106 VanDerWaalsContact O-CZ 3.26Å; W48-R106 PolarHBondContact O-NH1 3.5Å; W48-R106 PolarHBondContact O-NH2 3.44Å; S102-R106 PolarHBondContact O-N 3.25Å; E103-R106 WeakPolarHBondContact O-CB 3.34Å; E103-R106 PolarHBondContact O-N 3.46Å; E103-R106 IonicContact OE1-NH1 3.39Å; E103-R106 PolarHBondContact OE1-NH1 2.96Å; R106-E108 PolarHBondContact O-N 3.29Å; R106-E108 VanDerWaalsContact O-N 3.15Å; R106-L109 PolarHBondContact O-N 3.15Å; R106-L109 VanDerWaalsContact O-N 3.15Å; R106-S110 VanDerWaalsContact O-CB 3.25Å; R106-S110 WeakPolarHBondContact O-CB 3.4Å; R106-S110 PolarHBondContact O-N 2.92Å; R106-S110 PolarHBondContact O-OG 3.13Å
107P95.5Very high94.7Very high94 Ų9459.1 Ų59.161%0.6132%0.321SS*.Hα-helixtrans-63.5-23.1-176.4-2235.2000114.4I105I105-P107 VanDerWaalsContact C-CD 3.4Å; I105-P107 VanDerWaalsContact O-N 3.16Å
108E93.6Very high94.5Very high65 Ų6560.7 Ų60.730%0.30434%0.337SS..Hα-helixtrans-84.7-19.5179.7-69.7-166.1-136.700113.5V30 K33 Y34 I105 R106V30-E108 HydrophobicContact CG1-CB 4.05Å; K33-E108 IonicContact NZ-OE1 3.4Å; K33-E108 PolarHBondContact NZ-OE1 3.47Å; K33-E108 IonicContact NZ-OE2 3.7Å; Y34-E108 WeakPolarHBondContact CE2-OE1 3.46Å; Y34-E108 PolarHBondContact OH-OE1 2.83Å; I105-E108 PolarHBondContact O-N 3.37Å; R106-E108 PolarHBondContact O-N 3.29Å; R106-E108 VanDerWaalsContact O-N 3.15Å
109L94.7Very high94.2Very high2 Ų262.8 Ų62.81%0.0136%0.359CS..Hα-helixtrans-126.4-13.4-171.4-69.5177.6000114.4Y26 V30 F31 L36 F41 W48 I105 R106 N111 A112Y26-L109 HydrophobicContact CD1-CD2 3.94Å; Y26-L109 HydrophobicContact CE1-CD2 4.28Å; V30-L109 HydrophobicContact CB-CD2 3.88Å; V30-L109 HydrophobicContact CG1-CD1 4.04Å; V30-L109 HydrophobicContact CG1-CD2 3.65Å; V30-L109 HydrophobicContact CG1-CG 3.77Å; V30-L109 HydrophobicContact CG2-CD2 4.05Å; F31-L109 HydrophobicContact CD1-CD1 4.23Å; F31-L109 HydrophobicContact CD1-CD2 4.39Å; F31-L109 HydrophobicContact CE1-CD1 3.94Å; F31-L109 HydrophobicContact CE1-CD2 3.88Å; L36-L109 HydrophobicContact CD1-CD1 3.87Å; F41-L109 HydrophobicContact CD2-CB 4.13Å; F41-L109 HydrophobicContact CD2-CD1 3.88Å; F41-L109 HydrophobicContact CD2-CD2 4.42Å; F41-L109 HydrophobicContact CD2-CG 4.37Å; F41-L109 HydrophobicContact CE2-CB 4.01Å; W48-L109 HydrophobicContact CH2-CB 3.88Å; W48-L109 HydrophobicContact CH2-CD1 4.18Å; W48-L109 HydrophobicContact CZ3-CB 3.76Å; I105-L109 HydrophobicContact CG2-CD1 3.78Å; I105-L109 HydrophobicContact CG2-CG 4.42Å; R106-L109 PolarHBondContact O-N 3.15Å; R106-L109 VanDerWaalsContact O-N 3.15Å; L109-N111 PolarHBondContact O-N 2.82Å; L109-N111 VanDerWaalsContact O-N 3.17Å; L109-A112 WeakPolarHBondContact O-CB 3.23Å; L109-A112 PolarHBondContact O-N 3.27Å
110S90.3Very high94Very high77 Ų7765.2 Ų65.254%0.53838%0.377SS..THydrogen-bonded Turntrans-62-26.4-177.362.40000113.8R106R106-S110 VanDerWaalsContact O-CB 3.25Å; R106-S110 WeakPolarHBondContact O-CB 3.4Å; R106-S110 PolarHBondContact O-N 2.92Å; R106-S110 PolarHBondContact O-OG 3.13Å
111N90.2Very high93.9Very high61 Ų6163.3 Ų63.333%0.32638%0.375SS..THydrogen-bonded Turntrans-99.820.8177.263.821.1000113.4L109 S113 D114 K115L109-N111 PolarHBondContact O-N 2.82Å; L109-N111 VanDerWaalsContact O-N 3.17Å; N111-S113 VanDerWaalsContact C-N 3.33Å; N111-S113 PolarHBondContact O-N 2.87Å; N111-D114 PolarHBondContact O-N 2.89Å; N111-K115 WeakPolarHBondContact O-CG 3.49Å; N111-K115 PolarHBondContact O-N 2.71Å; N111-K115 WeakPolarHBondContact OD1-CG 3.32Å
112A91.9Very high93.9Very high5 Ų562 Ų624%0.04137%0.372CS..Hα-helixtrans-58.7-41.6-173.500000113.1Y26 F41 L109 K115 V116Y26-A112 HydrophobicContact CE1-CB 4.02Å; Y26-A112 HydrophobicContact CE2-CB 4.1Å; Y26-A112 VanDerWaalsContact OH-C 3.26Å; Y26-A112 WeakPolarHBondContact OH-CA 3.35Å; Y26-A112 PolarHBondContact OH-O 3.4Å; F41-A112 HydrophobicContact CE2-CB 3.99Å; F41-A112 HydrophobicContact CZ-CB 3.6Å; L109-A112 WeakPolarHBondContact O-CB 3.23Å; L109-A112 PolarHBondContact O-N 3.27Å; A112-K115 PolarHBondContact O-N 2.86Å; A112-V116 WeakPolarHBondContact O-CG2 3.44Å; A112-V116 PolarHBondContact O-N 2.83Å
113S88Confident93.9Very high96 Ų9664.7 Ų64.767%0.67139%0.39SS*.Hα-helixtrans-63.1-46178.5-60.60000112N111 K115 V116 A117N111-S113 VanDerWaalsContact C-N 3.33Å; N111-S113 PolarHBondContact O-N 2.87Å; S113-K115 VanDerWaalsContact C-N 3.31Å; S113-K115 PolarHBondContact O-N 2.8Å; S113-V116 PolarHBondContact O-N 3.4Å; S113-V116 VanDerWaalsContact O-N 3.14Å; S113-A117 PolarHBondContact O-N 3.2Å
114D91.7Very high93.8Very high110 Ų11067.8 Ų67.859%0.58841%0.405SS*.Hα-helixtrans-65.1-36.1178.5-63.5-26.8000112.1N111 V116 A117 S118N111-D114 PolarHBondContact O-N 2.89Å; D114-V116 VanDerWaalsContact C-N 3.33Å; D114-A117 PolarHBondContact O-N 3.43Å; D114-S118 WeakPolarHBondContact O-CB 3.32Å; D114-S118 PolarHBondContact O-N 3Å; D114-S118 PolarHBondContact O-OG 3.25Å
115K93.2Very high93.9Very high94 Ų9468.9 Ų68.941%0.40941%0.407SS..Hα-helixtrans-64.7-36.9174.2-75.1-66.7-175.7-168.30112.3Y26 N111 A112 S113 S118 A119Y26-K115 VanDerWaalsContact OH-CB 3.28Å; Y26-K115 WeakPolarHBondContact OH-CB 3.49Å; N111-K115 WeakPolarHBondContact O-CG 3.49Å; N111-K115 PolarHBondContact O-N 2.71Å; N111-K115 WeakPolarHBondContact OD1-CG 3.32Å; A112-K115 PolarHBondContact O-N 2.86Å; S113-K115 VanDerWaalsContact C-N 3.31Å; S113-K115 PolarHBondContact O-N 2.8Å; K115-S118 WeakPolarHBondContact CA-OG 3.2Å; K115-S118 PolarHBondContact O-OG 2.84Å; K115-A119 WeakPolarHBondContact O-CB 3.26Å; K115-A119 PolarHBondContact O-N 3.49Å
116V92Very high94Very high37 Ų3773.6 Ų73.622%0.22443%0.429CS..Hα-helixtrans-67.1-51173.7172.70000109.7V22 Y26 A112 S113 D114 S118 A119 S120V22-V116 HydrophobicContact CG1-CG2 3.79Å; V22-V116 HydrophobicContact CG2-CG1 4.02Å; V22-V116 HydrophobicContact CG2-CG2 4.35Å; Y26-V116 HydrophobicContact CE2-CG2 3.62Å; A112-V116 WeakPolarHBondContact O-CG2 3.44Å; A112-V116 PolarHBondContact O-N 2.83Å; S113-V116 PolarHBondContact O-N 3.4Å; S113-V116 VanDerWaalsContact O-N 3.14Å; D114-V116 VanDerWaalsContact C-N 3.33Å; V116-S118 PolarHBondContact O-N 3.37Å; V116-A119 PolarHBondContact O-N 3.01Å; V116-S120 WeakPolarHBondContact O-CB 3.36Å; V116-S120 PolarHBondContact O-N 3.49Å; V116-S120 PolarHBondContact O-OG 3.42Å
117A93.5Very high94Very high15 Ų1570.3 Ų70.312%0.12442%0.421CS..Hα-helixtrans-56.2-48.8-179.500000112.3S113 D114 S120 S121 L122 V127S113-A117 PolarHBondContact O-N 3.2Å; D114-A117 PolarHBondContact O-N 3.43Å; A117-S120 CarbonylContact O-C 3.57Å; A117-S120 PolarHBondContact O-N 2.84Å; A117-S121 PolarHBondContact O-N 3.47Å; A117-S121 VanDerWaalsContact O-N 3.17Å; A117-L122 PolarHBondContact O-N 2.8Å; A117-V127 HydrophobicContact CB-CG2 3.66Å
118S93.3Very high94.1Very high79 Ų7972.1 Ų72.155%0.55242%0.419SS*.Hα-helixtrans-65.8-40.9178.2530000113.1D114 K115 V116 S120 S121D114-S118 WeakPolarHBondContact O-CB 3.32Å; D114-S118 PolarHBondContact O-N 3Å; D114-S118 PolarHBondContact O-OG 3.25Å; K115-S118 WeakPolarHBondContact CA-OG 3.2Å; K115-S118 PolarHBondContact O-OG 2.84Å; V116-S118 PolarHBondContact O-N 3.37Å; S118-S120 PolarHBondContact O-N 3.15Å; S118-S121 PolarHBondContact O-N 3.44Å
119A92.8Very high94.3Very high76 Ų7672.9 Ų72.963%0.62842%0.422SS*.Hα-helixtrans-69.2-22.2176.500000113K115 V116K115-A119 WeakPolarHBondContact O-CB 3.26Å; K115-A119 PolarHBondContact O-N 3.49Å; V116-A119 PolarHBondContact O-N 3.01Å
120S93.7Very high94.5Very high69 Ų6976.6 Ų76.648%0.48344%0.442SS..THydrogen-bonded Turntrans-92.43.3174.8-64.20000113.5V116 A117 S118 L122V116-S120 WeakPolarHBondContact O-CB 3.36Å; V116-S120 PolarHBondContact O-N 3.49Å; V116-S120 PolarHBondContact O-OG 3.42Å; A117-S120 CarbonylContact O-C 3.57Å; A117-S120 PolarHBondContact O-N 2.84Å; S118-S120 PolarHBondContact O-N 3.15Å; S120-L122 PolarHBondContact O-N 3.14Å
121S96.6Very high94.8Very high107 Ų10777.8 Ų77.875%0.74844%0.442SS*.THydrogen-bonded Turntrans54.232.7-176.9-56.10000113.6A117 S118A117-S121 PolarHBondContact O-N 3.47Å; A117-S121 VanDerWaalsContact O-N 3.17Å; S118-S121 PolarHBondContact O-N 3.44Å
122L97.1Very high95.2Very high55 Ų5579.9 Ų79.929%0.28845%0.445SS..  trans-84.4131.1178.7-65.3169.7000110.4A117 S120 E126 V127 L130A117-L122 PolarHBondContact O-N 2.8Å; S120-L122 PolarHBondContact O-N 3.14Å; L122-E126 HydrophobicContact CB-CB 4.38Å; L122-E126 HydrophobicContact CD2-CB 3.93Å; L122-V127 HydrophobicContact CB-CG2 3.75Å; L122-V127 HydrophobicContact CD1-CG2 4.31Å; L122-L130 HydrophobicContact CD1-CD2 4.06Å
123S96.8Very high95.5Very high56 Ų5683.4 Ų83.439%0.39246%0.463SS..  trans-69.8165.4165.965.50000111.7D125 E126 V127S123-D125 VanDerWaalsContact C-N 3.26Å; S123-D125 PolarHBondContact O-N 3.3Å; S123-E126 VanDerWaalsContact CB-OE2 3.32Å; S123-E126 WeakPolarHBondContact CB-OE2 3.33Å; S123-E126 PolarHBondContact N-OE2 2.74Å; S123-E126 PolarHBondContact O-N 2.86Å; S123-E126 WeakPolarHBondContact OG-CB 3.28Å; S123-E126 VanDerWaalsContact OG-CG 3.26Å; S123-E126 WeakPolarHBondContact OG-CG 3.48Å; S123-E126 PolarHBondContact OG-N 3.29Å; S123-E126 PolarHBondContact OG-OE2 2.97Å; S123-V127 WeakPolarHBondContact O-CG2 3.43Å; S123-V127 PolarHBondContact O-N 3.35Å
124Q95.3Very high95.9Very high132 Ų13281.6 Ų81.662%0.61745%0.446SS*.Hα-helixtrans-60.5-35.8177.6-70.1-64.3-30.300112.6K128Q124-K128 VanDerWaalsContact O-CG 3.31Å; Q124-K128 WeakPolarHBondContact O-CG 3.45Å; Q124-K128 PolarHBondContact O-N 3.15Å
125D97.9Very high96.2Very high116 Ų11677.4 Ų77.462%0.6243%0.428SS*.Hα-helixtrans-73.6-37.5178.5-65.2-31.5000111.5S123 K128 E129S123-D125 VanDerWaalsContact C-N 3.26Å; S123-D125 PolarHBondContact O-N 3.3Å; D125-K128 PolarHBondContact O-N 3.26Å; D125-K128 IonicContact OD1-NZ 2.74Å; D125-E129 WeakPolarHBondContact O-CB 3.32Å; D125-E129 PolarHBondContact O-N 2.73Å
126E98.2Very high96.3Very high99 Ų9979.5 Ų79.546%0.46344%0.438SS..Hα-helixtrans-66-38.3172.9-71.4167.2124.800112.2L122 S123 E129 L130L122-E126 HydrophobicContact CB-CB 4.38Å; L122-E126 HydrophobicContact CD2-CB 3.93Å; S123-E126 VanDerWaalsContact CB-OE2 3.32Å; S123-E126 WeakPolarHBondContact CB-OE2 3.33Å; S123-E126 PolarHBondContact N-OE2 2.74Å; S123-E126 PolarHBondContact O-N 2.86Å; S123-E126 WeakPolarHBondContact OG-CB 3.28Å; S123-E126 VanDerWaalsContact OG-CG 3.26Å; S123-E126 WeakPolarHBondContact OG-CG 3.48Å; S123-E126 PolarHBondContact OG-N 3.29Å; S123-E126 PolarHBondContact OG-OE2 2.97Å; E126-E129 PolarHBondContact O-N 3.17Å; E126-L130 WeakPolarHBondContact O-CB 3.45Å; E126-L130 PolarHBondContact O-N 2.63Å
127V97.6Very high96.5Very high32 Ų3280 Ų8019%0.19444%0.44CS..Hα-helixtrans-61.6-45.8173.8170.80000110.7A117 L122 S123 L130 N131A117-V127 HydrophobicContact CB-CG2 3.66Å; L122-V127 HydrophobicContact CB-CG2 3.75Å; L122-V127 HydrophobicContact CD1-CG2 4.31Å; S123-V127 WeakPolarHBondContact O-CG2 3.43Å; S123-V127 PolarHBondContact O-N 3.35Å; V127-L130 PolarHBondContact O-N 3.19Å; V127-N131 WeakPolarHBondContact O-CB 3.39Å; V127-N131 PolarHBondContact O-N 3.43Å; V127-N131 PolarHBondContact O-ND2 3.48Å; V127-N131 VanDerWaalsContact O-ND2 3.09Å
128K97.7Very high96.6Very high132 Ų13284.7 Ų84.757%0.57446%0.462SS*.Hα-helixtrans-61.2-46.6176.6-73.8171.3-173169.80111.2Q124 D125 N131 R132Q124-K128 VanDerWaalsContact O-CG 3.31Å; Q124-K128 WeakPolarHBondContact O-CG 3.45Å; Q124-K128 PolarHBondContact O-N 3.15Å; D125-K128 PolarHBondContact O-N 3.26Å; D125-K128 IonicContact OD1-NZ 2.74Å; K128-N131 PolarHBondContact O-N 3Å; K128-R132 WeakPolarHBondContact O-CB 3.3Å; K128-R132 PolarHBondContact O-N 3.1Å
129E98.4Very high96.6Very high81 Ų8186.2 Ų86.238%0.37946%0.46SS..Hα-helixtrans-66.5-41.4-179.3-179.558.9-170.100111.7D125 E126 R132 L133D125-E129 WeakPolarHBondContact O-CB 3.32Å; D125-E129 PolarHBondContact O-N 2.73Å; E126-E129 PolarHBondContact O-N 3.17Å; E129-R132 VanDerWaalsContact CD-NH2 3.34Å; E129-R132 WeakPolarHBondContact O-CB 3.45Å; E129-R132 PolarHBondContact O-N 3.46Å; E129-R132 IonicContact OE1-CZ 3.05Å; E129-R132 IonicContact OE1-NE 3.94Å; E129-R132 IonicContact OE1-NH2 2.79Å; E129-R132 PolarHBondContact OE1-NH2 2.89Å; E129-R132 IonicContact OE2-CZ 3.26Å; E129-R132 IonicContact OE2-NE 2.77Å; E129-R132 PolarHBondContact OE2-NE 3.02Å; E129-R132 IonicContact OE2-NH2 3.21Å; E129-R132 PolarHBondContact OE2-NH2 3.13Å; E129-L133 HydrophobicContact CG-CD1 4.07Å; E129-L133 HydrophobicContact CG-CG 4.4Å; E129-L133 WeakPolarHBondContact O-CB 3.18Å; E129-L133 VanDerWaalsContact O-CG 3.28Å; E129-L133 WeakPolarHBondContact O-CG 3.27Å; E129-L133 PolarHBondContact O-N 3.16Å
130L98Very high96.6Very high80 Ų8085.5 Ų85.542%0.41946%0.455SS..Hα-helixtrans-60.5-48.7175.5179.159.4000111.1L122 E126 V127 R132 L133 L134L122-L130 HydrophobicContact CD1-CD2 4.06Å; E126-L130 WeakPolarHBondContact O-CB 3.45Å; E126-L130 PolarHBondContact O-N 2.63Å; V127-L130 PolarHBondContact O-N 3.19Å; L130-R132 VanDerWaalsContact C-N 3.29Å; L130-R132 PolarHBondContact O-N 2.91Å; L130-L133 PolarHBondContact O-N 3.22Å; L130-L134 HydrophobicContact CD1-CD1 4.14Å; L130-L134 HydrophobicContact CD1-CG 4.18Å; L130-L134 HydrophobicContact CG-CD1 4.07Å; L130-L134 WeakPolarHBondContact O-CB 3.49Å; L130-L134 WeakPolarHBondContact O-CG 3.23Å; L130-L134 PolarHBondContact O-N 3.45Å
131N97.3Very high96.4Very high102 Ų10290.2 Ų90.255%0.54547%0.467SS..Hα-helixtrans-61.3-38.8175.5-79-47.6000111.8V127 K128 L134 G135V127-N131 WeakPolarHBondContact O-CB 3.39Å; V127-N131 PolarHBondContact O-N 3.43Å; V127-N131 PolarHBondContact O-ND2 3.48Å; V127-N131 VanDerWaalsContact O-ND2 3.09Å; K128-N131 PolarHBondContact O-N 3Å; N131-L134 PolarHBondContact O-N 2.89Å; N131-G135 PolarHBondContact O-N 3.43Å
132R98.2Very high95.8Very high104 Ų10489 Ų8939%0.39245%0.452SS..Hα-helixtrans-64.2-41.8176.3-163.6-163.263.561.1-3.3112K128 E129 L130 K136K128-R132 WeakPolarHBondContact O-CB 3.3Å; K128-R132 PolarHBondContact O-N 3.1Å; E129-R132 VanDerWaalsContact CD-NH2 3.34Å; E129-R132 WeakPolarHBondContact O-CB 3.45Å; E129-R132 PolarHBondContact O-N 3.46Å; E129-R132 IonicContact OE1-CZ 3.05Å; E129-R132 IonicContact OE1-NE 3.94Å; E129-R132 IonicContact OE1-NH2 2.79Å; E129-R132 PolarHBondContact OE1-NH2 2.89Å; E129-R132 IonicContact OE2-CZ 3.26Å; E129-R132 IonicContact OE2-NE 2.77Å; E129-R132 PolarHBondContact OE2-NE 3.02Å; E129-R132 IonicContact OE2-NH2 3.21Å; E129-R132 PolarHBondContact OE2-NH2 3.13Å; L130-R132 VanDerWaalsContact C-N 3.29Å; L130-R132 PolarHBondContact O-N 2.91Å; R132-K136 PolarHBondContact O-N 3.08Å; R132-K136 VanDerWaalsContact O-N 3.15Å
133L98.1Very high94.1Very high79 Ų7995.5 Ų95.541%0.41448%0.481SS..Hα-helixtrans-69.8-43177.7-70.3172.5000111.4E129 L130 G135 K136 V137E129-L133 HydrophobicContact CG-CD1 4.07Å; E129-L133 HydrophobicContact CG-CG 4.4Å; E129-L133 WeakPolarHBondContact O-CB 3.18Å; E129-L133 VanDerWaalsContact O-CG 3.28Å; E129-L133 WeakPolarHBondContact O-CG 3.27Å; E129-L133 PolarHBondContact O-N 3.16Å; L130-L133 PolarHBondContact O-N 3.22Å; L133-G135 VanDerWaalsContact C-N 3.32Å; L133-G135 PolarHBondContact O-N 3.2Å; L133-K136 WeakPolarHBondContact O-CB 3.46Å; L133-K136 PolarHBondContact O-N 3.48Å; L133-K136 VanDerWaalsContact O-N 3.17Å; L133-V137 PolarHBondContact O-N 3.12Å; L133-V137 VanDerWaalsContact O-N 3.16Å
134L97.2Very high92Very high58 Ų5899.1 Ų99.130%0.30450%0.501SS..Hα-helixtrans-61.7-40.4173.2-71.6173.7000111.4L15 L130 N131 K136 V137 I138L15-L134 HydrophobicContact CD2-CD2 3.37Å; L130-L134 HydrophobicContact CD1-CD1 4.14Å; L130-L134 HydrophobicContact CD1-CG 4.18Å; L130-L134 HydrophobicContact CG-CD1 4.07Å; L130-L134 WeakPolarHBondContact O-CB 3.49Å; L130-L134 WeakPolarHBondContact O-CG 3.23Å; L130-L134 PolarHBondContact O-N 3.45Å; N131-L134 PolarHBondContact O-N 2.89Å; L134-K136 VanDerWaalsContact C-N 3.29Å; L134-K136 PolarHBondContact O-N 3Å; L134-V137 WeakPolarHBondContact O-CA 3.42Å; L134-V137 WeakPolarHBondContact O-CB 3.35Å; L134-V137 PolarHBondContact O-N 3.35Å; L134-I138 WeakPolarHBondContact O-CG1 3.17Å; L134-I138 PolarHBondContact O-N 3.37Å
135G96.4Very high89.6Confident22 Ų22101.6 Ų101.623%0.22751%0.509CS..Hα-helixtrans-58.3-39.7173.300000112.7N131 L133 V137 I138 H139N131-G135 PolarHBondContact O-N 3.43Å; L133-G135 VanDerWaalsContact C-N 3.32Å; L133-G135 PolarHBondContact O-N 3.2Å; G135-V137 VanDerWaalsContact C-N 3.31Å; G135-V137 PolarHBondContact O-N 2.82Å; G135-I138 PolarHBondContact O-N 3.3Å; G135-H139 PolarHBondContact O-CD2 3.13Å; G135-H139 PolarHBondContact O-N 2.91Å; G135-H139 VanDerWaalsContact O-N 3.15Å
136K97.1Very high86.5Confident139 Ų139104.8 Ų104.860%0.60452%0.521SS*.Hα-helixtrans-61.2-39.4172.1-75.7-172.5167-179.10112.4R132 L133 L134 A140R132-K136 PolarHBondContact O-N 3.08Å; R132-K136 VanDerWaalsContact O-N 3.15Å; L133-K136 WeakPolarHBondContact O-CB 3.46Å; L133-K136 PolarHBondContact O-N 3.48Å; L133-K136 VanDerWaalsContact O-N 3.17Å; L134-K136 VanDerWaalsContact C-N 3.29Å; L134-K136 PolarHBondContact O-N 3Å; K136-A140 WeakPolarHBondContact O-CB 3.43Å; K136-A140 PolarHBondContact O-N 3.06Å
137V95.9Very high83.3Confident46 Ų46113.4 Ų113.428%0.27956%0.557SS.*Hα-helixtrans-70-42.8178.4177.80000111.4L11 L15 L133 L134 G135 H139 A140L11-V137 HydrophobicContact CD2-CG2 4.49Å; L15-V137 HydrophobicContact CD1-CG1 4Å; L133-V137 PolarHBondContact O-N 3.12Å; L133-V137 VanDerWaalsContact O-N 3.16Å; L134-V137 WeakPolarHBondContact O-CA 3.42Å; L134-V137 WeakPolarHBondContact O-CB 3.35Å; L134-V137 PolarHBondContact O-N 3.35Å; G135-V137 VanDerWaalsContact C-N 3.31Å; G135-V137 PolarHBondContact O-N 2.82Å; V137-H139 VanDerWaalsContact C-N 3.33Å; V137-H139 PolarHBondContact O-N 2.99Å; V137-A140 VanDerWaalsContact O-CB 3.3Å; V137-A140 WeakPolarHBondContact O-CB 3.5Å; V137-A140 PolarHBondContact O-N 3.04Å
138I94.1Very high82.6Confident114 Ų114117.5 Ų117.559%0.58558%0.575SS**Hα-helixtrans-58.1-46.6179.3-70.9163.7000110.5L134 G135 A140L134-I138 WeakPolarHBondContact O-CG1 3.17Å; L134-I138 PolarHBondContact O-N 3.37Å; G135-I138 PolarHBondContact O-N 3.3Å; I138-A140 VanDerWaalsContact C-N 3.32Å; I138-A140 PolarHBondContact O-N 2.92Å
139H93.9Very high81.8Confident111 Ų111116.7 Ų116.751%0.51458%0.575SS.*G310 helixtrans-86.43.7-179.2-62-57.8000114.6G135 V137 F141 D142G135-H139 PolarHBondContact O-CD2 3.13Å; G135-H139 PolarHBondContact O-N 2.91Å; G135-H139 VanDerWaalsContact O-N 3.15Å; V137-H139 VanDerWaalsContact C-N 3.33Å; V137-H139 PolarHBondContact O-N 2.99Å; H139-F141 PolarHBondContact O-N 2.93Å; H139-D142 WeakPolarHBondContact CA-OD2 3.44Å; H139-D142 IonicContact CE1-OD2 3.45Å; H139-D142 IonicContact CG-OD2 2.78Å; H139-D142 IonicContact ND1-OD2 3.65Å; H139-D142 PolarHBondContact ND1-OD2 2.85Å
140A93.4Very high80.9Confident62 Ų62118.7 Ų118.751%0.51259%0.586SS.*G310 helixtrans-67.4-21.6-175.600000113K136 V137 I138K136-A140 WeakPolarHBondContact O-CB 3.43Å; K136-A140 PolarHBondContact O-N 3.06Å; V137-A140 VanDerWaalsContact O-CB 3.3Å; V137-A140 WeakPolarHBondContact O-CB 3.5Å; V137-A140 PolarHBondContact O-N 3.04Å; I138-A140 VanDerWaalsContact C-N 3.32Å; I138-A140 PolarHBondContact O-N 2.92Å
141F88.3Confident79.9Confident168 Ų168121 Ų12174%0.73760%0.596SS**G310 helixtrans-123.69.9-172.6-49.7-74.8000113.5H139 E143H139-F141 PolarHBondContact O-N 2.93Å; F141-E143 PolarHBondContact O-N 2.78Å
142D84.2Confident78.8Confident82 Ų82122.2 Ų122.244%0.43960%0.599SS.*  trans-63.5110171.5-68.7-24.2000107.3H139 T144H139-D142 WeakPolarHBondContact CA-OD2 3.44Å; H139-D142 IonicContact CE1-OD2 3.45Å; H139-D142 IonicContact CG-OD2 2.78Å; H139-D142 IonicContact ND1-OD2 3.65Å; H139-D142 PolarHBondContact ND1-OD2 2.85Å; D142-T144 PolarHBondContact O-N 3.07Å
143E61.6Low77.5Confident191 Ų191123.4 Ų123.489%0.89361%0.612SS**G310 helixtrans-59.55.1-173.9-65.5-177.9161.400114.4F141F141-E143 PolarHBondContact O-N 2.78Å
144T53.2Low76.1Confident131 Ų131126.6 Ų126.680%0.80463%0.627SS**G310 helixtrans-89.88.8-176.839.20000115D142D142-T144 PolarHBondContact O-N 3.07Å
145K44.4Very low74.4Confident184 Ų184131.8 Ų131.880%0.865%0.652SS**G310 helixtrans-1015.2173.5-76.8-172-179.5173.90116
146E32.9Very low72.6Confident184 Ų184141 Ų14186%0.8669%0.687SS**  trans-104.484.6168-71.1-172.4169.100110.6
147K32.2Very low70.4Confident280 Ų280141.2 Ų141.2100%1.21769%0.694SS**  trans-1430153.6-83.5-166.2179.4178.40109.7

Retrieved 147 of 147 residues in 160.5 ms (Link to these results)

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