A0A5K4FGH8_SCHMA Loading...

Protein kinase domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FGH8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 924 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
1M50.3Low63.7Low243 Ų243117.2 Ų117.2100%1.19760%0.598SS**  0117.70-84.9175126.500107.1S3M1-S3 PolarHBondContact O-N 3.45Å
2D62.3Low64.4Low87 Ų87116.9 Ų116.947%0.46560%0.597SS.*  trans-74.5128-165.2-44.8-49.6000110.8N4 K5 M6D2-N4 PolarHBondContact O-N 2.78Å; D2-N4 VanDerWaalsContact O-N 3.13Å; D2-K5 HydrophobicContact CB-CD 4.38Å; D2-K5 HydrophobicContact CB-CG 4.31Å; D2-K5 WeakPolarHBondContact O-CB 3.39Å; D2-K5 PolarHBondContact O-N 2.75Å; D2-K5 WeakPolarHBondContact OD2-CE 3.17Å; D2-K5 IonicContact OD2-NZ 3.11Å; D2-K5 PolarHBondContact OD2-NZ 3.05Å; D2-M6 PolarHBondContact O-N 3.22Å
3S55.6Low65.2Low86 Ų86114.8 Ų114.860%0.60159%0.587SS**Hα-helixtrans-53.3-36.1176.8-159.80000111.5M1 K5 M6 I7M1-S3 PolarHBondContact O-N 3.45Å; S3-K5 VanDerWaalsContact C-N 3.29Å; S3-K5 PolarHBondContact O-N 2.76Å; S3-M6 PolarHBondContact O-N 3.18Å; S3-I7 WeakPolarHBondContact O-CG1 3.48Å; S3-I7 PolarHBondContact O-N 3.35Å
4N59.6Low65.7Low131 Ų131115.1 Ų115.170%0.70158%0.582SS**Hα-helixtrans-60.7-31.1175.8-62.8-2.8000113.7D2 G8D2-N4 PolarHBondContact O-N 2.78Å; D2-N4 VanDerWaalsContact O-N 3.13Å; N4-G8 PolarHBondContact O-N 2.99Å
5K61Low66.1Low148 Ų148112.9 Ų112.964%0.64357%0.57SS**Hα-helixtrans-75.2-37.7176.7-76.3176.7179.2145.60112D2 S3 F9D2-K5 HydrophobicContact CB-CD 4.38Å; D2-K5 HydrophobicContact CB-CG 4.31Å; D2-K5 WeakPolarHBondContact O-CB 3.39Å; D2-K5 PolarHBondContact O-N 2.75Å; D2-K5 WeakPolarHBondContact OD2-CE 3.17Å; D2-K5 IonicContact OD2-NZ 3.11Å; D2-K5 PolarHBondContact OD2-NZ 3.05Å; S3-K5 VanDerWaalsContact C-N 3.29Å; S3-K5 PolarHBondContact O-N 2.76Å; K5-F9 WeakPolarHBondContact O-CB 3.03Å; K5-F9 PolarHBondContact O-N 3.17Å
6M63.4Low66.4Low118 Ų118109.4 Ų109.458%0.58156%0.56SS**Hα-helixtrans-64.2-47.8172.4-89.7-80.7-92.900111.2D2 S3 G8 F9 Y10D2-M6 PolarHBondContact O-N 3.22Å; S3-M6 PolarHBondContact O-N 3.18Å; M6-G8 VanDerWaalsContact C-N 3.33Å; M6-G8 PolarHBondContact O-N 2.85Å; M6-F9 PolarHBondContact O-N 2.89Å; M6-F9 VanDerWaalsContact O-N 3.14Å; M6-Y10 HydrophobicContact CE-CE2 3.9Å; M6-Y10 WeakPolarHBondContact O-CD2 3.42Å; M6-Y10 PolarHBondContact O-N 3.21Å; M6-Y10 HydrophobicContact SD-CD2 4.47Å; M6-Y10 HydrophobicContact SD-CE2 4Å
7I70.9Confident66.7Low103 Ų103108.4 Ų108.453%0.52856%0.555SS.*Hα-helixtrans-61.3-42.2178.6-65.8165.2000111.1S3 F9 Y10 S11S3-I7 WeakPolarHBondContact O-CG1 3.48Å; S3-I7 PolarHBondContact O-N 3.35Å; I7-F9 PolarHBondContact O-N 2.98Å; I7-Y10 PolarHBondContact O-N 3.27Å; I7-S11 WeakPolarHBondContact O-CB 3.22Å; I7-S11 PolarHBondContact O-N 3.01Å
8G67.8Low67Low31 Ų31104.7 Ų104.732%0.3254%0.535SS..Hα-helixtrans-58.8-44.417300000112.9N4 M6 S11 I12N4-G8 PolarHBondContact O-N 2.99Å; M6-G8 VanDerWaalsContact C-N 3.33Å; M6-G8 PolarHBondContact O-N 2.85Å; G8-S11 PolarHBondContact O-N 3.27Å; G8-I12 WeakPolarHBondContact O-CD1 3.43Å; G8-I12 VanDerWaalsContact O-CG1 3.28Å; G8-I12 WeakPolarHBondContact O-CG1 3.43Å; G8-I12 PolarHBondContact O-N 3.05Å
9F71.5Confident67.2Low147 Ų147103.7 Ų103.765%0.64553%0.53SS*.Hα-helixtrans-66.4-42.6179.7-145.2-88.2000112.6K5 M6 I7 I12 L13K5-F9 WeakPolarHBondContact O-CB 3.03Å; K5-F9 PolarHBondContact O-N 3.17Å; M6-F9 PolarHBondContact O-N 2.89Å; M6-F9 VanDerWaalsContact O-N 3.14Å; I7-F9 PolarHBondContact O-N 2.98Å; F9-I12 PolarHBondContact O-N 3.12Å; F9-L13 WeakPolarHBondContact O-CB 3.02Å; F9-L13 PolarHBondContact O-N 2.98Å
10Y69.2Low67.5Low153 Ų153103.7 Ų103.760%0.653%0.531SS*.Hα-helixtrans-65.5-37.9174.6-86.1-76.7000112.6M6 I7 L13 F14M6-Y10 HydrophobicContact CE-CE2 3.9Å; M6-Y10 WeakPolarHBondContact O-CD2 3.42Å; M6-Y10 PolarHBondContact O-N 3.21Å; M6-Y10 HydrophobicContact SD-CD2 4.47Å; M6-Y10 HydrophobicContact SD-CE2 4Å; I7-Y10 PolarHBondContact O-N 3.27Å; Y10-L13 PolarHBondContact O-N 2.76Å; Y10-F14 VanDerWaalsContact O-CB 3.29Å; Y10-F14 WeakPolarHBondContact O-CB 3.3Å; Y10-F14 PolarHBondContact O-N 3.08Å
11S68.8Low67.5Low42 Ų42105.5 Ų105.529%0.29454%0.535SS..Hα-helixtrans-63.9-45.4175.1-1730000111.7I7 G8 F14 M15I7-S11 WeakPolarHBondContact O-CB 3.22Å; I7-S11 PolarHBondContact O-N 3.01Å; G8-S11 PolarHBondContact O-N 3.27Å; S11-F14 PolarHBondContact O-N 3.38Å; S11-M15 WeakPolarHBondContact O-CB 3.35Å; S11-M15 VanDerWaalsContact O-CG 3.32Å; S11-M15 WeakPolarHBondContact O-CG 3.19Å; S11-M15 PolarHBondContact O-N 2.72Å
12I71.9Confident68.6Low114 Ų11498.2 Ų98.259%0.58550%0.5SS*.Hα-helixtrans-62.5-45175.9-68.3163.7000110.9G8 F9 F14 M15 S16G8-I12 WeakPolarHBondContact O-CD1 3.43Å; G8-I12 VanDerWaalsContact O-CG1 3.28Å; G8-I12 WeakPolarHBondContact O-CG1 3.43Å; G8-I12 PolarHBondContact O-N 3.05Å; F9-I12 PolarHBondContact O-N 3.12Å; I12-F14 PolarHBondContact O-N 2.86Å; I12-M15 PolarHBondContact O-N 3.47Å; I12-S16 WeakPolarHBondContact O-CB 3.36Å; I12-S16 PolarHBondContact O-N 2.79Å; I12-S16 PolarHBondContact O-OG 3.02Å
13L74.9Confident68.8Low90 Ų9099.9 Ų99.947%0.47151%0.505SS..Hα-helixtrans-61.5-43.5177.8-16478.4000111.6F9 Y10 S16 I17F9-L13 WeakPolarHBondContact O-CB 3.02Å; F9-L13 PolarHBondContact O-N 2.98Å; Y10-L13 PolarHBondContact O-N 2.76Å; L13-S16 PolarHBondContact O-N 3.35Å; L13-I17 HydrophobicContact CG-CD1 4.23Å; L13-I17 WeakPolarHBondContact O-CD1 3.35Å; L13-I17 VanDerWaalsContact O-CG1 3.28Å; L13-I17 WeakPolarHBondContact O-CG1 3.25Å; L13-I17 PolarHBondContact O-N 3.16Å
14F72.4Confident69.2Low119 Ų119101.6 Ų101.652%0.52250%0.502SS..Hα-helixtrans-65.9-43.4178.8-171.4-94.9000112.2Y10 S11 I12 S16 I17 M18Y10-F14 VanDerWaalsContact O-CB 3.29Å; Y10-F14 WeakPolarHBondContact O-CB 3.3Å; Y10-F14 PolarHBondContact O-N 3.08Å; S11-F14 PolarHBondContact O-N 3.38Å; I12-F14 PolarHBondContact O-N 2.86Å; F14-S16 PolarHBondContact O-N 3.49Å; F14-I17 PolarHBondContact O-N 2.96Å; F14-M18 HydrophobicContact CD1-CG 4.08Å; F14-M18 HydrophobicContact CE1-CG 3.77Å; F14-M18 HydrophobicContact CE1-SD 4.47Å; F14-M18 HydrophobicContact CZ-CG 4.18Å; F14-M18 HydrophobicContact CZ-SD 4.39Å; F14-M18 WeakPolarHBondContact O-CG 3.04Å; F14-M18 PolarHBondContact O-N 3.14Å
15M72Confident69.5Low81 Ų8198 Ų9840%0.39949%0.487SS..Hα-helixtrans-63.3-40.7175.5-70.2-62.7-72.700111.7S11 I12 I17 M18 I19S11-M15 WeakPolarHBondContact O-CB 3.35Å; S11-M15 VanDerWaalsContact O-CG 3.32Å; S11-M15 WeakPolarHBondContact O-CG 3.19Å; S11-M15 PolarHBondContact O-N 2.72Å; I12-M15 PolarHBondContact O-N 3.47Å; M15-I17 PolarHBondContact O-N 3.35Å; M15-M18 PolarHBondContact O-N 3.34Å; M15-I19 WeakPolarHBondContact O-CB 3.3Å; M15-I19 VanDerWaalsContact O-CG1 3.29Å; M15-I19 WeakPolarHBondContact O-CG1 3.4Å; M15-I19 PolarHBondContact O-N 3.47Å
16S70.8Confident69.5Low58 Ų5895.4 Ų95.441%0.40648%0.479SS..Hα-helixtrans-62.5-40.3174.1-62.30000112.7I12 L13 F14 M18 I19 N20I12-S16 WeakPolarHBondContact O-CB 3.36Å; I12-S16 PolarHBondContact O-N 2.79Å; I12-S16 PolarHBondContact O-OG 3.02Å; L13-S16 PolarHBondContact O-N 3.35Å; F14-S16 PolarHBondContact O-N 3.49Å; S16-M18 VanDerWaalsContact C-N 3.34Å; S16-I19 PolarHBondContact O-N 2.82Å; S16-N20 WeakPolarHBondContact O-CB 3.38Å; S16-N20 VanDerWaalsContact O-CG 3.32Å; S16-N20 PolarHBondContact O-N 3.5Å
17I71.3Confident69.6Low92 Ų9294.9 Ų94.947%0.47248%0.476SS..Hα-helixtrans-65.4-38.4175-69.1163.5000111.2L13 F14 M15 K21L13-I17 HydrophobicContact CG-CD1 4.23Å; L13-I17 WeakPolarHBondContact O-CD1 3.35Å; L13-I17 VanDerWaalsContact O-CG1 3.28Å; L13-I17 WeakPolarHBondContact O-CG1 3.25Å; L13-I17 PolarHBondContact O-N 3.16Å; F14-I17 PolarHBondContact O-N 2.96Å; M15-I17 PolarHBondContact O-N 3.35Å; I17-K21 PolarHBondContact O-N 3.37Å
18M72.8Confident68.8Low41 Ų4193.8 Ų93.820%0.20247%0.47CS..Hα-helixtrans-71.2-39.7177.4-71-65.7-78.700112.5F14 M15 S16 K21 I22 I413F14-M18 HydrophobicContact CD1-CG 4.08Å; F14-M18 HydrophobicContact CE1-CG 3.77Å; F14-M18 HydrophobicContact CE1-SD 4.47Å; F14-M18 HydrophobicContact CZ-CG 4.18Å; F14-M18 HydrophobicContact CZ-SD 4.39Å; F14-M18 WeakPolarHBondContact O-CG 3.04Å; F14-M18 PolarHBondContact O-N 3.14Å; M15-M18 PolarHBondContact O-N 3.34Å; S16-M18 VanDerWaalsContact C-N 3.34Å; M18-K21 PolarHBondContact O-N 2.03Å; M18-I22 WeakPolarHBondContact O-CG1 3.21Å; M18-I22 PolarHBondContact O-N 2.82Å; M18-I413 HydrophobicContact CE-CD1 4.06Å; M18-I413 HydrophobicContact CE-CG2 3.84Å
19I70.6Confident68.3Low86 Ų8696.4 Ų96.444%0.44148%0.477SS..Hα-helixtrans-61.3-49.6173.4-70.2164.7000109.8M15 S16 K21 I22 E23M15-I19 WeakPolarHBondContact O-CB 3.3Å; M15-I19 VanDerWaalsContact O-CG1 3.29Å; M15-I19 WeakPolarHBondContact O-CG1 3.4Å; M15-I19 PolarHBondContact O-N 3.47Å; S16-I19 PolarHBondContact O-N 2.82Å; I19-K21 VanDerWaalsContact C-N 3.26Å; I19-K21 PolarHBondContact O-N 3.13Å; I19-I22 PolarHBondContact O-N 3.42Å; I19-E23 HydrophobicContact CG2-CG 4.44Å; I19-E23 PolarHBondContact O-N 2.8Å
20N72.9Confident67.3Low103 Ų10393.9 Ų93.955%0.55147%0.47SS*.Hα-helixtrans-59.3-35.4176.2-73-4.3000112.6S16 F24S16-N20 WeakPolarHBondContact O-CB 3.38Å; S16-N20 VanDerWaalsContact O-CG 3.32Å; S16-N20 PolarHBondContact O-N 3.5Å; N20-F24 VanDerWaalsContact O-CB 3.25Å; N20-F24 WeakPolarHBondContact O-CB 3.31Å; N20-F24 PolarHBondContact O-N 2.82Å
21K68.4Low66.3Low142 Ų14293 Ų9362%0.61747%0.467SS*.Hα-helixtrans-70-35.5173.6-99.1-174172.9-178.80113.2I17 M18 I19 C25I17-K21 PolarHBondContact O-N 3.37Å; M18-K21 PolarHBondContact O-N 2.03Å; I19-K21 VanDerWaalsContact C-N 3.26Å; I19-K21 PolarHBondContact O-N 3.13Å; K21-C25 WeakPolarHBondContact O-CB 3.28Å; K21-C25 PolarHBondContact O-N 3.12Å; K21-C25 PolarHBondContact O-SG 3Å
22I72.7Confident65.2Low90 Ų9095.9 Ų95.946%0.46248%0.478SS..Hα-helixtrans-71.3-45176.2-70.7165.8000110M18 I19 F24 C25 I26M18-I22 WeakPolarHBondContact O-CG1 3.21Å; M18-I22 PolarHBondContact O-N 2.82Å; I19-I22 PolarHBondContact O-N 3.42Å; I22-F24 VanDerWaalsContact C-N 3.34Å; I22-F24 PolarHBondContact O-N 3.14Å; I22-C25 WeakPolarHBondContact O-CB 3.46Å; I22-C25 PolarHBondContact O-N 3.31Å; I22-C25 VanDerWaalsContact O-N 3.13Å; I22-I26 HydrophobicContact CG2-CD1 3.78Å; I22-I26 HydrophobicContact CG2-CG1 4.43Å; I22-I26 WeakPolarHBondContact O-CG1 3.35Å; I22-I26 PolarHBondContact O-N 3.5Å
23E65.6Low63.9Low122 Ų12295 Ų9557%0.5747%0.474SS*.Hα-helixtrans-60.2-42.1173-72.1-169.9157.700111.6I19 C25 I26 M27I19-E23 HydrophobicContact CG2-CG 4.44Å; I19-E23 PolarHBondContact O-N 2.8Å; E23-C25 VanDerWaalsContact C-N 3.33Å; E23-C25 PolarHBondContact O-N 3.42Å; E23-I26 PolarHBondContact O-N 2.94Å; E23-M27 VanDerWaalsContact O-CB 3.29Å; E23-M27 WeakPolarHBondContact O-CB 3.22Å; E23-M27 PolarHBondContact O-N 3.12Å
24F65.6Low62.3Low122 Ų12295.1 Ų95.154%0.53548%0.475SS..Hα-helixtrans-63.7-36.4173.7-172.4-96.6000112.7N20 I22 M27 M28N20-F24 VanDerWaalsContact O-CB 3.25Å; N20-F24 WeakPolarHBondContact O-CB 3.31Å; N20-F24 PolarHBondContact O-N 2.82Å; I22-F24 VanDerWaalsContact C-N 3.34Å; I22-F24 PolarHBondContact O-N 3.14Å; F24-M27 HydrophobicContact CD2-CE 4.22Å; F24-M27 HydrophobicContact CE2-CE 4.13Å; F24-M27 PolarHBondContact O-N 3.47Å; F24-M28 HydrophobicContact CD1-CG 4.23Å; F24-M28 HydrophobicContact CE1-CG 3.85Å; F24-M28 HydrophobicContact CZ-CG 4.11Å; F24-M28 HydrophobicContact CZ-SD 4.48Å; F24-M28 WeakPolarHBondContact O-CB 3.45Å; F24-M28 WeakPolarHBondContact O-CG 3.23Å; F24-M28 PolarHBondContact O-N 3.18Å
25C64.7Low60.5Low56 Ų5692.6 Ų92.638%0.37847%0.467SS..Hα-helixtrans-68.1-43.4173.3-70.50000112.2K21 I22 E23 M27 M28 D29K21-C25 WeakPolarHBondContact O-CB 3.28Å; K21-C25 PolarHBondContact O-N 3.12Å; K21-C25 PolarHBondContact O-SG 3Å; I22-C25 WeakPolarHBondContact O-CB 3.46Å; I22-C25 PolarHBondContact O-N 3.31Å; I22-C25 VanDerWaalsContact O-N 3.13Å; E23-C25 VanDerWaalsContact C-N 3.33Å; E23-C25 PolarHBondContact O-N 3.42Å; C25-M27 VanDerWaalsContact C-N 3.29Å; C25-M27 PolarHBondContact O-N 3.1Å; C25-M28 PolarHBondContact O-N 3.39Å; C25-D29 WeakPolarHBondContact O-CB 3.01Å; C25-D29 PolarHBondContact O-N 3.45Å
26I60.6Low58.9Low94 Ų9494 Ų9448%0.48247%0.473SS..Hα-helixtrans-64.8-36.4175.5-67.9167.5000110.2I22 E23 N30I22-I26 HydrophobicContact CG2-CD1 3.78Å; I22-I26 HydrophobicContact CG2-CG1 4.43Å; I22-I26 WeakPolarHBondContact O-CG1 3.35Å; I22-I26 PolarHBondContact O-N 3.5Å; E23-I26 PolarHBondContact O-N 2.94Å; I26-N30 WeakPolarHBondContact O-CB 3.27Å; I26-N30 VanDerWaalsContact O-CG 3.24Å; I26-N30 PolarHBondContact O-N 3.01Å; I26-N30 PolarHBondContact O-ND2 2.8Å; I26-N30 VanDerWaalsContact O-ND2 3.11Å
27M67.2Low57.2Low106 Ų10695.3 Ų95.352%0.52248%0.475SS..Hα-helixtrans-66-41.3173.5-165.2-169.682.100111.5E23 F24 C25 N30 Y31E23-M27 VanDerWaalsContact O-CB 3.29Å; E23-M27 WeakPolarHBondContact O-CB 3.22Å; E23-M27 PolarHBondContact O-N 3.12Å; F24-M27 HydrophobicContact CD2-CE 4.22Å; F24-M27 HydrophobicContact CE2-CE 4.13Å; F24-M27 PolarHBondContact O-N 3.47Å; C25-M27 VanDerWaalsContact C-N 3.29Å; C25-M27 PolarHBondContact O-N 3.1Å; M27-N30 CarbonylContact O-C 3.57Å; M27-N30 PolarHBondContact O-N 3.29Å; M27-Y31 VanDerWaalsContact O-CB 3.27Å; M27-Y31 WeakPolarHBondContact O-CB 3.47Å; M27-Y31 PolarHBondContact O-N 3.48Å
28M53.9Low55.3Low80 Ų8097.9 Ų97.939%0.39448%0.483SS..Hα-helixtrans-71.6-38.4176.4-76.2-67.2-71.400113F24 C25 Y31 L32F24-M28 HydrophobicContact CD1-CG 4.23Å; F24-M28 HydrophobicContact CE1-CG 3.85Å; F24-M28 HydrophobicContact CZ-CG 4.11Å; F24-M28 HydrophobicContact CZ-SD 4.48Å; F24-M28 WeakPolarHBondContact O-CB 3.45Å; F24-M28 WeakPolarHBondContact O-CG 3.23Å; F24-M28 PolarHBondContact O-N 3.18Å; C25-M28 PolarHBondContact O-N 3.39Å; M28-Y31 PolarHBondContact O-N 3.25Å; M28-L32 WeakPolarHBondContact O-CB 3.43Å; M28-L32 PolarHBondContact O-N 2.89Å
29D56.7Low53.4Low87 Ų87102.7 Ų102.747%0.46551%0.508SS..Hα-helixtrans-67.4-38.6173.4-71.9-27.5000109.7C25 L32 L33 K420C25-D29 WeakPolarHBondContact O-CB 3.01Å; C25-D29 PolarHBondContact O-N 3.45Å; D29-L32 PolarHBondContact O-N 2.8Å; D29-L33 VanDerWaalsContact O-CB 3.31Å; D29-L33 WeakPolarHBondContact O-CB 3.38Å; D29-L33 PolarHBondContact O-N 3.43Å; D29-K420 IonicContact OD2-NZ 3.41Å; D29-K420 PolarHBondContact OD2-NZ 3.28Å
30N50.3Low51.7Low94 Ų94103.3 Ų103.350%0.50351%0.513SS..Hα-helixtrans-65.5-35168.9-79.7-36.6000112.9I26 M27 L33 N34I26-N30 WeakPolarHBondContact O-CB 3.27Å; I26-N30 VanDerWaalsContact O-CG 3.24Å; I26-N30 PolarHBondContact O-N 3.01Å; I26-N30 PolarHBondContact O-ND2 2.8Å; I26-N30 VanDerWaalsContact O-ND2 3.11Å; M27-N30 CarbonylContact O-C 3.57Å; M27-N30 PolarHBondContact O-N 3.29Å; N30-L33 PolarHBondContact O-N 3.31Å; N30-N34 WeakPolarHBondContact O-CB 3.31Å; N30-N34 PolarHBondContact O-N 2.85Å
31Y49.4Very low50Low135 Ų135102.6 Ų102.653%0.52951%0.509SS..Hα-helixtrans-74.5-32.7177.2-158.2-95.5000111.7M27 M28 N34 N35M27-Y31 VanDerWaalsContact O-CB 3.27Å; M27-Y31 WeakPolarHBondContact O-CB 3.47Å; M27-Y31 PolarHBondContact O-N 3.48Å; M28-Y31 PolarHBondContact O-N 3.25Å; Y31-N34 PolarHBondContact O-N 3.16Å; Y31-N35 WeakPolarHBondContact CE1-ND2 3.48Å; Y31-N35 WeakPolarHBondContact O-CB 3.28Å; Y31-N35 PolarHBondContact O-N 2.61Å
32L44.6Very low48.6Very low102 Ų102100.1 Ų100.153%0.53450%0.502SS..Hα-helixtrans-69.5-42169.3-117.485.8000111.2M28 D29 N34 N35 Q36M28-L32 WeakPolarHBondContact O-CB 3.43Å; M28-L32 PolarHBondContact O-N 2.89Å; D29-L32 PolarHBondContact O-N 2.8Å; L32-N34 VanDerWaalsContact C-N 3.28Å; L32-N34 PolarHBondContact O-N 2.03Å; L32-N35 PolarHBondContact O-N 2.79Å; L32-Q36 WeakPolarHBondContact O-CB 3.39Å; L32-Q36 PolarHBondContact O-N 2.65Å
33L45.1Very low46.9Very low94 Ų94100.7 Ų100.749%0.49251%0.514SS..Hα-helixtrans-60.5-40.3172-165.973000110.4D29 N30 N37D29-L33 VanDerWaalsContact O-CB 3.31Å; D29-L33 WeakPolarHBondContact O-CB 3.38Å; D29-L33 PolarHBondContact O-N 3.43Å; N30-L33 PolarHBondContact O-N 3.31Å; L33-N37 WeakPolarHBondContact O-CB 3.26Å; L33-N37 PolarHBondContact O-N 2.77Å; L33-N37 PolarHBondContact O-ND2 3.07Å; L33-N37 PolarHBondContact O-OD1 2.83Å
34N40.3Very low45.8Very low94 Ų94101.2 Ų101.250%0.50351%0.514SS..Hα-helixtrans-74.7-25.4178.4-152.613.5000113.3N30 Y31 L32 N37 K38N30-N34 WeakPolarHBondContact O-CB 3.31Å; N30-N34 PolarHBondContact O-N 2.85Å; Y31-N34 PolarHBondContact O-N 3.16Å; L32-N34 VanDerWaalsContact C-N 3.28Å; L32-N34 PolarHBondContact O-N 2.03Å; N34-N37 CarbonylContact O-C 3.57Å; N34-K38 PolarHBondContact O-N 3.09Å; N34-K38 VanDerWaalsContact O-N 3.09Å
35N35.4Very low45.2Very low65 Ų6597.5 Ų97.535%0.34850%0.499SS..Hα-helixtrans-85.6-31.7172.1-84.8-16.7000113Y31 L32 N37 K38 L39Y31-N35 WeakPolarHBondContact CE1-ND2 3.48Å; Y31-N35 WeakPolarHBondContact O-CB 3.28Å; Y31-N35 PolarHBondContact O-N 2.61Å; L32-N35 PolarHBondContact O-N 2.79Å; N35-N37 VanDerWaalsContact C-N 3.25Å; N35-K38 CarbonylContact O-C 3.6Å; N35-K38 WeakPolarHBondContact O-CA 2.96Å; N35-K38 WeakPolarHBondContact O-CB 3.05Å; N35-K38 PolarHBondContact O-N 2.87Å; N35-L39 PolarHBondContact O-N 2.94Å
36Q37.6Very low44.7Very low112 Ų11298.3 Ų98.352%0.52350%0.5SS..Hα-helixtrans-62.8-35.8161.1-78.5-173.7-29.200109.9L32 K38 L39 N40L32-Q36 WeakPolarHBondContact O-CB 3.39Å; L32-Q36 PolarHBondContact O-N 2.65Å; Q36-K38 PolarHBondContact O-N 2.56Å; Q36-L39 PolarHBondContact O-N 3.33Å; Q36-N40 WeakPolarHBondContact O-CA 3.01Å; Q36-N40 WeakPolarHBondContact O-CB 3.3Å; Q36-N40 VanDerWaalsContact O-CG 3.25Å; Q36-N40 PolarHBondContact O-N 2.62Å
37N34.9Very low45Very low84 Ų8495.7 Ų95.745%0.44948%0.484SS..Hα-helixtrans-71.1-10.6169-65.5-20.9000113.8L33 N34 N35 N41L33-N37 WeakPolarHBondContact O-CB 3.26Å; L33-N37 PolarHBondContact O-N 2.77Å; L33-N37 PolarHBondContact O-ND2 3.07Å; L33-N37 PolarHBondContact O-OD1 2.83Å; N34-N37 CarbonylContact O-C 3.57Å; N35-N37 VanDerWaalsContact C-N 3.25Å; N37-N41 VanDerWaalsContact O-CG 3.28Å; N37-N41 PolarHBondContact O-ND2 2.89Å
38K32.6Very low45Very low146 Ų14692 Ų9264%0.63547%0.469SS*.Hα-helixtrans-90.2-32.7167.9-83.2-178.3172.5177.70113.3N34 N35 Q36N34-K38 PolarHBondContact O-N 3.09Å; N34-K38 VanDerWaalsContact O-N 3.09Å; N35-K38 CarbonylContact O-C 3.6Å; N35-K38 WeakPolarHBondContact O-CA 2.96Å; N35-K38 WeakPolarHBondContact O-CB 3.05Å; N35-K38 PolarHBondContact O-N 2.87Å; Q36-K38 PolarHBondContact O-N 2.56Å
39L33.5Very low45.8Very low142 Ų14292.7 Ų92.774%0.74348%0.481SS*.Hα-helixtrans-83.5-27.4172.3-101.670.5000113.5N35 Q36N35-L39 PolarHBondContact O-N 2.94Å; Q36-L39 PolarHBondContact O-N 3.33Å
40N34.7Very low46.7Very low99 Ų9989 Ų8953%0.52946%0.462SS..  trans-97.518.6-179.6-61-16.9000113.5Q36 L42 S43Q36-N40 WeakPolarHBondContact O-CA 3.01Å; Q36-N40 WeakPolarHBondContact O-CB 3.3Å; Q36-N40 VanDerWaalsContact O-CG 3.25Å; Q36-N40 PolarHBondContact O-N 2.62Å; N40-L42 PolarHBondContact O-N 2.82Å; N40-S43 PolarHBondContact O-N 2.87Å
41N35.6Very low48.3Very low88 Ų8884.8 Ų84.847%0.47144%0.439SS..G310 helixtrans-63.9-0.7166-89-47.4000113.1N37 S43 K44N37-N41 VanDerWaalsContact O-CG 3.28Å; N37-N41 PolarHBondContact O-ND2 2.89Å; N41-S43 PolarHBondContact O-N 2.85Å; N41-K44 PolarHBondContact O-N 2.78Å
42L39.3Very low49.9Very low90 Ų9082.9 Ų82.947%0.47143%0.431SS..G310 helixtrans-54.3-24.1163.1-107.664.7000114N40 K44 M45 L172N40-L42 PolarHBondContact O-N 2.82Å; L42-K44 PolarHBondContact O-N 2.66Å; L42-M45 HydrophobicContact CD1-SD 3.93Å; L42-M45 HydrophobicContact CG-SD 4.23Å; L42-M45 WeakPolarHBondContact O-CB 3.24Å; L42-M45 PolarHBondContact O-N 2.92Å; L42-L172 HydrophobicContact CD2-CD1 3.55Å; L42-L172 HydrophobicContact CG-CD1 4.04Å
43S38.5Very low51.9Low102 Ų10283 Ų8371%0.71343%0.428SS*.G310 helixtrans-61.4-16.4-179.964.20000114.2N40 N41N40-S43 PolarHBondContact O-N 2.87Å; N41-S43 PolarHBondContact O-N 2.85Å
44K42.2Very low53.8Low133 Ų13378.9 Ų78.958%0.57841%0.408SS*.G310 helixtrans-95.3-13170.5-101.8-171.2165-169.20115.1N41 L42 D46 D242N41-K44 PolarHBondContact O-N 2.78Å; L42-K44 PolarHBondContact O-N 2.66Å; K44-D46 VanDerWaalsContact C-N 3.26Å; K44-D242 IonicContact NZ-OD2 2.76Å; K44-D242 PolarHBondContact NZ-OD2 3.12Å
45M51.6Low55.9Low45 Ų4575.8 Ų75.822%0.22239%0.393CS..THydrogen-bonded Turntrans-76.4-15.6174.3-73-177.3160.700112.5L42 R47 L172 N203 V282L42-M45 HydrophobicContact CD1-SD 3.93Å; L42-M45 HydrophobicContact CG-SD 4.23Å; L42-M45 WeakPolarHBondContact O-CB 3.24Å; L42-M45 PolarHBondContact O-N 2.92Å; M45-R47 PolarHBondContact O-N 2.98Å; M45-L172 HydrophobicContact SD-CD2 3.85Å; M45-N203 HydrophobicContact CE-CB 4.33Å; M45-V282 HydrophobicContact CE-CB 4.42Å; M45-V282 HydrophobicContact CE-CG1 4.08Å; M45-V282 HydrophobicContact CE-CG2 4.24Å
46D55.4Low58.2Low73 Ų7373.7 Ų73.739%0.3938%0.382SS..  trans-75.159.5176-165.84.3000112K44 S48 R75K44-D46 VanDerWaalsContact C-N 3.26Å; D46-S48 PolarHBondContact O-N 3.17Å; D46-S48 PolarHBondContact O-OG 2.93Å; D46-S48 WeakPolarHBondContact OD1-CB 3.37Å; D46-S48 PolarHBondContact OD1-OG 3.32Å; D46-R75 IonicContact OD1-CZ 3.66Å; D46-R75 IonicContact OD1-NH1 3.1Å; D46-R75 PolarHBondContact OD1-NH1 2.86Å; D46-R75 IonicContact OD2-CZ 3.59Å; D46-R75 IonicContact OD2-NH1 3.1Å; D46-R75 PolarHBondContact OD2-NH1 2.86Å; D46-R75 IonicContact OD2-NH2 2.66Å; D46-R75 PolarHBondContact OD2-NH2 2.84Å
47R66.8Low60.5Low39 Ų3968.4 Ų68.415%0.14736%0.357CS..  trans-73.545.8168.3-66.2-170.874.5-129.9-3.3111.2M45 S49 V50 F51 I201 S248 D252M45-R47 PolarHBondContact O-N 2.98Å; R47-S49 PolarHBondContact O-N 2.81Å; R47-S49 VanDerWaalsContact O-N 3.11Å; R47-V50 HydrophobicContact CB-CG2 4.03Å; R47-V50 VanDerWaalsContact CZ-CG2 3.48Å; R47-V50 WeakPolarHBondContact O-CB 3.22Å; R47-V50 PolarHBondContact O-N 3.17Å; R47-F51 WeakPolarHBondContact O-CD2 3.43Å; R47-I201 WeakPolarHBondContact CD-O 3.46Å; R47-I201 PolarHBondContact NH1-O 3.16Å; R47-S248 PolarHBondContact NH1-OG 3.12Å; R47-S248 VanDerWaalsContact NH2-CB 3.32Å; R47-S248 PolarHBondContact NH2-OG 3.12Å; R47-D252 IonicContact CZ-OD2 2.9Å; R47-D252 IonicContact NH1-OD1 2.76Å; R47-D252 IonicContact NH1-OD2 2.8Å; R47-D252 PolarHBondContact NH1-OD2 3.37Å; R47-D252 IonicContact NH2-OD2 2.63Å; R47-D252 PolarHBondContact NH2-OD2 3.35Å; R47-D252 VanDerWaalsContact NH2-OD2 3.11Å
48S66.8Low62.7Low29 Ų2964.5 Ų64.520%0.20334%0.336CS..G310 helixtrans-55.7-24.2177400000113.6D46 V50 F51 Q167D46-S48 PolarHBondContact O-N 3.17Å; D46-S48 PolarHBondContact O-OG 2.93Å; D46-S48 WeakPolarHBondContact OD1-CB 3.37Å; D46-S48 PolarHBondContact OD1-OG 3.32Å; S48-V50 PolarHBondContact O-N 3.11Å; S48-F51 PolarHBondContact O-N 3.34Å; S48-Q167 PolarHBondContact O-NE2 3.48Å
49S70.8Confident64.8Low94 Ų9458.2 Ų58.266%0.65731%0.311SS*.G310 helixtrans-67.6-14.3173.357.50000114.8R47R47-S49 PolarHBondContact O-N 2.81Å; R47-S49 VanDerWaalsContact O-N 3.11Å
50V76.6Confident66.7Low10 Ų1054.2 Ų54.26%0.06129%0.29CS..G310 helixtrans-83.4-25.9174.7-179.80000111.3R47 S48 V200 I291 I292R47-V50 HydrophobicContact CB-CG2 4.03Å; R47-V50 VanDerWaalsContact CZ-CG2 3.48Å; R47-V50 WeakPolarHBondContact O-CB 3.22Å; R47-V50 PolarHBondContact O-N 3.17Å; S48-V50 PolarHBondContact O-N 3.11Å; V50-V200 HydrophobicContact CG1-CG1 3.89Å; V50-V200 HydrophobicContact CG1-CG2 4.22Å; V50-I291 HydrophobicContact CG1-CG2 3.72Å; V50-I291 WeakPolarHBondContact O-CA 3.22Å; V50-I292 PolarHBondContact O-N 3.09Å
51F82.6Confident68.4Low4 Ų454.8 Ų54.82%0.01830%0.299CS..BIsolated β-bridgetrans-93.1135.6-173-63-76.1000112.6R47 S48 Q53 M72 Q167 L169 P170 V200 V286 L290 I292R47-F51 WeakPolarHBondContact O-CD2 3.43Å; S48-F51 PolarHBondContact O-N 3.34Å; F51-Q53 PolarHBondContact O-N 2.85Å; F51-M72 HydrophobicContact CD1-CE 4.09Å; F51-M72 HydrophobicContact CE1-CE 4.05Å; F51-Q167 PolarHBondContact O-NE2 3.45Å; F51-L169 HydrophobicContact CB-CD2 3.93Å; F51-L169 HydrophobicContact CD2-CD2 3.49Å; F51-L169 VanDerWaalsContact CD2-CD2 3.49Å; F51-L169 HydrophobicContact CE2-CD2 4.26Å; F51-L169 HydrophobicContact CG-CD2 3.84Å; F51-P170 HydrophobicContact CE1-CG 4.39Å; F51-P170 HydrophobicContact CE2-CG 4.19Å; F51-P170 VanDerWaalsContact CZ-CD 3.45Å; F51-P170 HydrophobicContact CZ-CG 3.72Å; F51-V200 HydrophobicContact CE1-CG2 4.42Å; F51-V200 HydrophobicContact CZ-CB 4.44Å; F51-V200 HydrophobicContact CZ-CG1 3.95Å; F51-V286 HydrophobicContact CE1-CG1 4.16Å; F51-V286 HydrophobicContact CE1-CG2 4.22Å; F51-L290 CarbonylContact C-O 3.53Å; F51-L290 VanDerWaalsContact CA-O 3.31Å; F51-L290 WeakPolarHBondContact CA-O 3.48Å; F51-I292 WeakPolarHBondContact O-CD1 3.09Å
52R83.9Confident70.3Confident96 Ų9652.1 Ų52.136%0.36229%0.285SS..PPolyproline II helixtrans-62.5133.5-176.3-171.1175.1-179.1-162.2-4.5111.4E92 E289 L290 I292R52-E92 IonicContact CZ-OE1 3.26Å; R52-E92 IonicContact CZ-OE2 2.76Å; R52-E92 VanDerWaalsContact CZ-OE2 3.26Å; R52-E92 IonicContact NE-OE2 2.95Å; R52-E92 IonicContact NH1-OE1 3.99Å; R52-E92 PolarHBondContact NH1-OE1 3.07Å; R52-E92 VanDerWaalsContact NH1-OE1 3.13Å; R52-E92 IonicContact NH1-OE2 3.34Å; R52-E92 IonicContact NH2-OE1 2.61Å; R52-E92 PolarHBondContact NH2-OE1 2.91Å; R52-E92 IonicContact NH2-OE2 2.65Å; R52-E92 PolarHBondContact NH2-OE2 2.99Å; R52-E289 WeakPolarHBondContact CD-O 3.34Å; R52-L290 PolarHBondContact N-O 3Å; R52-I292 HydrophobicContact CB-CG1 4.29Å
53Q84.9Confident72.4Confident103 Ų10350.9 Ų50.948%0.48128%0.278SS..EExtended strand (participates in β ladder)trans-85.2121.4170.4-61.5-175.7-9.100109.2F51 L77 Q167F51-Q53 PolarHBondContact O-N 2.85Å; Q53-L77 HydrophobicContact CB-CD1 4.44Å; Q53-L77 HydrophobicContact CG-CD1 3.67Å; Q53-Q167 HydrophobicContact CB-CG 4.4Å; Q53-Q167 HydrophobicContact CG-CG 3.79Å
54T85.1Confident74.7Confident9 Ų946 Ų466%0.05524%0.244CC..EExtended strand (participates in β ladder)trans-98.3128.9176.1-55.10000109F93 K165 Y166T54-F93 HydrophobicContact CG2-CD2 3.56Å; T54-F93 HydrophobicContact CG2-CE2 3.64Å; T54-K165 WeakPolarHBondContact O-CA 3.18Å; T54-Y166 HydrophobicContact CG2-CD1 4.37Å; T54-Y166 HydrophobicContact CG2-CE1 3.57Å; T54-Y166 PolarHBondContact N-O 2.83Å; T54-Y166 PolarHBondContact O-N 3.1Å
55S84.4Confident76.9Confident29 Ų2945 Ų4520%0.20324%0.241CC..EExtended strand (participates in β ladder)trans-107.5116.6176.1-62.10000110.2E92 F93S55-E92 PolarHBondContact O-N 3.37Å; S55-E92 VanDerWaalsContact O-N 3.07Å; S55-F93 PolarHBondContact O-N 3.17Å; S55-F93 VanDerWaalsContact O-N 3.09Å
56L85.4Confident78.7Confident20 Ų2043 Ų4311%0.10523%0.232CC..EExtended strand (participates in β ladder)trans-109.9126.1177.5175.567.1000109.7V58 M64 Q65 L66 F93 L163 V164L56-V58 HydrophobicContact CD1-CG2 4.34Å; L56-V58 HydrophobicContact CD2-CG2 3.72Å; L56-V58 HydrophobicContact CG-CG2 3.7Å; L56-M64 HydrophobicContact CD2-CG 4.27Å; L56-Q65 WeakPolarHBondContact CD2-O 3.37Å; L56-L66 HydrophobicContact CD2-CD2 3.71Å; L56-F93 CarbonylContact C-O 3.58Å; L56-F93 WeakPolarHBondContact CA-O 3.42Å; L56-F93 HydrophobicContact CD1-CB 3.58Å; L56-L163 WeakPolarHBondContact O-CA 3.39Å; L56-V164 PolarHBondContact N-O 3.4Å; L56-V164 PolarHBondContact O-N 2.94Å
57L84Confident80.4Confident2 Ų244.6 Ų44.61%0.0124%0.236CC..EExtended strand (participates in β ladder)trans-103.8121.4170.1-176.171.5000109.7I85 P91 F93 I94 S95 L162 L163L57-I85 HydrophobicContact CD2-CD1 3.61Å; L57-I85 HydrophobicContact CD2-CG1 4.08Å; L57-P91 HydrophobicContact CB-CB 3.98Å; L57-P91 HydrophobicContact CB-CG 3.73Å; L57-P91 HydrophobicContact CD2-CG 4.08Å; L57-P91 HydrophobicContact CG-CG 4.49Å; L57-F93 PolarHBondContact N-O 3.4Å; L57-I94 HydrophobicContact CB-CG1 4.39Å; L57-I94 HydrophobicContact CD2-CG2 4.49Å; L57-S95 PolarHBondContact O-N 3.14Å; L57-L162 WeakPolarHBondContact CA-O 3.38Å; L57-L163 HydrophobicContact CB-CD1 4.39Å; L57-L163 HydrophobicContact CD1-CB 4.22Å; L57-L163 HydrophobicContact CD1-CD1 4.41Å
58V82Confident81.5Confident1 Ų142.7 Ų42.71%0.00623%0.229CC..EExtended strand (participates in β ladder)trans-116.3126.4179.3-1680000110.2L56 D62 M64 L145 S161 L162L56-V58 HydrophobicContact CD1-CG2 4.34Å; L56-V58 HydrophobicContact CD2-CG2 3.72Å; L56-V58 HydrophobicContact CG-CG2 3.7Å; V58-D62 HydrophobicContact CG1-CB 3.99Å; V58-M64 HydrophobicContact CG2-CB 4.18Å; V58-M64 HydrophobicContact CG2-CG 4.07Å; V58-L145 HydrophobicContact CB-CD1 4.22Å; V58-L145 HydrophobicContact CG1-CD1 3.66Å; V58-L145 HydrophobicContact CG1-CD2 4.19Å; V58-S161 CarbonylContact O-C 3.53Å; V58-S161 WeakPolarHBondContact O-CA 3.42Å; V58-L162 PolarHBondContact N-O 2.76Å; V58-L162 PolarHBondContact O-N 3.3Å
59C77.7Confident82.4Confident15 Ų1543 Ų4310%0.10123%0.231CC..EExtended strand (participates in β ladder)trans-108.8145174-59.20000110.4D62 S95 C98 S161C59-D62 VanDerWaalsContact O-CB 3.27Å; C59-D62 WeakPolarHBondContact O-CB 3.27Å; C59-D62 PolarHBondContact O-N 3.39Å; C59-S95 PolarHBondContact N-OG 2.95Å; C59-C98 HydrophobicContact CB-CB 3.96Å; C59-C98 WeakPolarHBondContact CB-SG 3.17Å; C59-C98 PolarHBondContact N-SG 3.39Å; C59-C98 VanDerWaalsContact N-SG 3.37Å; C59-C98 WeakPolarHBondContact SG-CA 3.27Å; C59-C98 WeakPolarHBondContact SG-CB 3.44Å; C59-C98 CovalentContact SG-SG 2.03Å; C59-C98 PolarHBondContact SG-SG 3.25Å; C59-S161 VanDerWaalsContact SG-CB 3.56Å
60L71.6Confident82.9Confident58 Ų5844.3 Ų44.330%0.30423%0.229SC..THydrogen-bonded Turntrans-58140.7171.5-77.4158000110.5L145 F156L60-L145 HydrophobicContact CD2-CB 3.76Å; L60-L145 HydrophobicContact CD2-CD2 4.31Å; L60-L145 HydrophobicContact CG-CB 4.38Å; L60-L145 HydrophobicContact CG-CD2 4.04Å; L60-F156 HydrophobicContact CD1-CB 3.84Å; L60-F156 HydrophobicContact CD1-CD1 3.62Å; L60-F156 HydrophobicContact CD1-CD2 4.34Å; L60-F156 HydrophobicContact CD1-CE1 4.14Å; L60-F156 HydrophobicContact CD1-CG 3.72Å
61P70.9Confident83.1Confident111 Ų11150 Ų5072%0.72126%0.255SS*.THydrogen-bonded Turncis-92.616.34.938.8-38.2000115.1
62D76.5Confident83.3Confident31 Ų3150.3 Ų50.317%0.16626%0.256CS..  trans-65151.8-169.8-62-25.1000113.7V58 C59 S95 P96 S97V58-D62 HydrophobicContact CG1-CB 3.99Å; C59-D62 VanDerWaalsContact O-CB 3.27Å; C59-D62 WeakPolarHBondContact O-CB 3.27Å; C59-D62 PolarHBondContact O-N 3.39Å; D62-S95 WeakPolarHBondContact OD2-CB 3.36Å; D62-S95 PolarHBondContact OD2-OG 2.91Å; D62-P96 WeakPolarHBondContact OD2-CD 3.49Å; D62-S97 VanDerWaalsContact CG-OG 3.26Å; D62-S97 WeakPolarHBondContact OD1-CB 3.37Å; D62-S97 PolarHBondContact OD1-OG 3.13Å; D62-S97 WeakPolarHBondContact OD2-CB 3.37Å; D62-S97 PolarHBondContact OD2-N 2.82Å; D62-S97 PolarHBondContact OD2-OG 3.27Å
63L82.9Confident83.6Confident65 Ų6549.2 Ų49.234%0.3425%0.253SS..EExtended strand (participates in β ladder)trans-78.2131.3173.3-174.271000109.9Q65 E142 L143 Q144L63-Q65 HydrophobicContact CD2-CG 3.97Å; L63-Q65 HydrophobicContact CG-CG 4.15Å; L63-Q65 PolarHBondContact O-N 2.83Å; L63-E142 HydrophobicContact CD2-CB 4.14Å; L63-E142 HydrophobicContact CG-CB 4.49Å; L63-L143 VanDerWaalsContact CD1-C 3.49Å; L63-L143 WeakPolarHBondContact CD1-O 3.39Å; L63-Q144 HydrophobicContact CD1-CB 4.31Å; L63-Q144 HydrophobicContact CD1-CG 3.55Å
64M86.5Confident83.9Confident0 Ų044.3 Ų44.30%023%0.23CC..EExtended strand (participates in β ladder)trans-75.3111.8170.4-175.8-171.688.100108.9L56 V58 L66 I131 E142 L143 L145 L162 V164L56-M64 HydrophobicContact CD2-CG 4.27Å; V58-M64 HydrophobicContact CG2-CB 4.18Å; V58-M64 HydrophobicContact CG2-CG 4.07Å; M64-L66 HydrophobicContact CE-CD1 3.96Å; M64-L66 HydrophobicContact CE-CG 4.13Å; M64-L66 HydrophobicContact CG-CD2 4.43Å; M64-L66 HydrophobicContact CG-CG 4.47Å; M64-I131 HydrophobicContact CE-CG1 4.3Å; M64-I131 HydrophobicContact CE-CG2 3.96Å; M64-I131 HydrophobicContact SD-CD1 4.21Å; M64-I131 HydrophobicContact SD-CG1 4.44Å; M64-E142 WeakPolarHBondContact O-CA 3.47Å; M64-L143 WeakPolarHBondContact CB-O 3.39Å; M64-L143 HydrophobicContact CE-CB 3.84Å; M64-L143 HydrophobicContact CE-CD2 3.9Å; M64-L143 PolarHBondContact N-O 3.48Å; M64-L143 PolarHBondContact O-N 3.38Å; M64-L145 HydrophobicContact CB-CD1 3.94Å; M64-L162 HydrophobicContact SD-CD2 4.22Å; M64-V164 HydrophobicContact SD-CG2 3.82Å
65Q88.8Confident84.1Confident111 Ų11146.9 Ų46.952%0.51924%0.239SC..EExtended strand (participates in β ladder)trans-111.9118175.2-66.2-176.1-3700110L56 L63 C141 E142L56-Q65 WeakPolarHBondContact CD2-O 3.37Å; L63-Q65 HydrophobicContact CD2-CG 3.97Å; L63-Q65 HydrophobicContact CG-CG 4.15Å; L63-Q65 PolarHBondContact O-N 2.83Å; Q65-C141 WeakPolarHBondContact CA-O 3.4Å; Q65-E142 HydrophobicContact CG-CG 4.12Å; Q65-E142 PolarHBondContact NE2-OE1 3.24Å
66L90.1Very high84.2Confident3 Ų345.9 Ų45.92%0.01623%0.231CC..EExtended strand (participates in β ladder)trans-108.9131.6172.1-55.5-177.9000108.7L56 M64 I74 T76 I131 C135 N140 C141 V164 Y166L56-L66 HydrophobicContact CD2-CD2 3.71Å; M64-L66 HydrophobicContact CE-CD1 3.96Å; M64-L66 HydrophobicContact CE-CG 4.13Å; M64-L66 HydrophobicContact CG-CD2 4.43Å; M64-L66 HydrophobicContact CG-CG 4.47Å; L66-I74 HydrophobicContact CB-CD1 3.65Å; L66-I74 HydrophobicContact CB-CG1 4.32Å; L66-I74 HydrophobicContact CD1-CG2 4Å; L66-T76 HydrophobicContact CD1-CG2 4.31Å; L66-I131 HydrophobicContact CD1-CG2 4.38Å; L66-C135 HydrophobicContact CD1-CB 4.11Å; L66-N140 WeakPolarHBondContact O-CA 3.44Å; L66-C141 HydrophobicContact CB-CB 4.24Å; L66-C141 PolarHBondContact N-O 3.07Å; L66-C141 PolarHBondContact O-N 2.97Å; L66-V164 HydrophobicContact CD2-CG1 4.45Å; L66-Y166 HydrophobicContact CD2-CD1 3.74Å; L66-Y166 HydrophobicContact CD2-CE1 3.71Å; L66-Y166 HydrophobicContact CD2-CG 4.31Å
67H90.4Very high84.2Confident106 Ų10647.2 Ų47.249%0.49124%0.238SC..EExtended strand (participates in β ladder)trans-135.1133.9-176.9-176.760.2000111.6N140 Y166H67-N140 PolarHBondContact CE1-OD1 3.29Å; H67-N140 PolarHBondContact ND1-OD1 2.91Å; H67-Y166 PolarHBondContact O-OH 3.08Å
68C89.4Confident84.2Confident0 Ų050.9 Ų50.90%026%0.255CS..  trans-121.5153.1168.2-69.90000111.4M72 I74 K139 C168C68-M72 HydrophobicContact CB-CB 4.16Å; C68-I74 HydrophobicContact CB-CG1 4.45Å; C68-I74 VanDerWaalsContact SG-CG1 3.56Å; C68-K139 PolarHBondContact N-O 3.08Å; C68-K139 WeakPolarHBondContact O-CE 3.3Å; C68-K139 WeakPolarHBondContact O-CG 3.46Å; C68-C168 WeakPolarHBondContact CA-SG 3.43Å; C68-C168 HydrophobicContact CB-CB 3.79Å; C68-C168 WeakPolarHBondContact CB-SG 3.04Å; C68-C168 WeakPolarHBondContact SG-CA 3.39Å; C68-C168 WeakPolarHBondContact SG-CB 2.95Å; C68-C168 CovalentContact SG-SG 2.04Å; C68-C168 PolarHBondContact SG-SG 2.84Å
69P85Confident84.1Confident36 Ų3651.7 Ų51.723%0.23426%0.262CS..  trans-60.1171.6174.2-27.738.6000114.1M72 K139 P287 L290P69-M72 HydrophobicContact CB-SD 4.43Å; P69-M72 HydrophobicContact CG-SD 4.43Å; P69-M72 PolarHBondContact O-N 3.15Å; P69-K139 VanDerWaalsContact C-CE 3.49Å; P69-K139 WeakPolarHBondContact O-CE 3.42Å; P69-P287 HydrophobicContact CB-CG 4Å; P69-P287 HydrophobicContact CG-CG 3.98Å; P69-L290 HydrophobicContact CG-CD1 3.61Å
70I81.4Confident84.1Confident120 Ų12055.2 Ų55.262%0.61528%0.277SS*.THydrogen-bonded Turntrans-59.1142.1175.9-44175.6000108.9M72I70-M72 PolarHBondContact O-N 3.34Å
71H81.3Confident84.1Confident130 Ų13052.5 Ų52.560%0.60226%0.263SS*.THydrogen-bonded Turntrans65.415.8-176.9-49.7-68.5000115.6D171H71-D171 PolarHBondContact O-N 2.87Å
72M87.2Confident84Confident10 Ų1049.6 Ų49.65%0.04924%0.239CC..EExtended strand (participates in β ladder)trans-126.4149.6173.8-54.5-170.781.200111.2F51 C68 P69 I70 C168 L169 V286 L290F51-M72 HydrophobicContact CD1-CE 4.09Å; F51-M72 HydrophobicContact CE1-CE 4.05Å; C68-M72 HydrophobicContact CB-CB 4.16Å; P69-M72 HydrophobicContact CB-SD 4.43Å; P69-M72 HydrophobicContact CG-SD 4.43Å; P69-M72 PolarHBondContact O-N 3.15Å; I70-M72 PolarHBondContact O-N 3.34Å; M72-C168 HydrophobicContact CB-CB 4.32Å; M72-C168 HydrophobicContact CE-CB 4.19Å; M72-C168 VanDerWaalsContact CE-O 3.28Å; M72-C168 WeakPolarHBondContact CE-O 3.1Å; M72-C168 HydrophobicContact SD-CB 4.48Å; M72-L169 CarbonylContact C-O 3.58Å; M72-L169 WeakPolarHBondContact CA-O 3.49Å; M72-L169 WeakPolarHBondContact CB-O 3.29Å; M72-V286 HydrophobicContact CE-CB 4.26Å; M72-V286 HydrophobicContact CE-CG1 3.8Å; M72-V286 HydrophobicContact SD-CB 4.19Å; M72-V286 HydrophobicContact SD-CG1 4.03Å; M72-L290 HydrophobicContact CE-CD1 3.97Å; M72-L290 HydrophobicContact SD-CD1 3.43Å; M72-L290 WeakPolarHBondContact SD-CD1 3.48Å
73Y90Very high83.1Confident73 Ų7349 Ų4929%0.28624%0.235SC..EExtended strand (participates in β ladder)trans-121.9152.918069.2-90.4000111.9R138 C168 L169 P170Y73-R138 WeakPolarHBondContact CA-O 3.47Å; Y73-C168 WeakPolarHBondContact O-CA 3.3Å; Y73-L169 HydrophobicContact CD1-CB 4.39Å; Y73-L169 VanDerWaalsContact CD1-O 3.3Å; Y73-L169 WeakPolarHBondContact CD1-O 3.43Å; Y73-L169 HydrophobicContact CE1-CB 3.84Å; Y73-L169 HydrophobicContact CE2-CB 4.13Å; Y73-L169 HydrophobicContact CE2-CD1 4.38Å; Y73-L169 PolarHBondContact N-O 2.8Å; Y73-L169 PolarHBondContact O-N 2.95Å; Y73-P170 WeakPolarHBondContact CE1-O 3.14Å
74I90.9Very high81.7Confident0 Ų048.6 Ų48.60%024%0.238CC..EExtended strand (participates in β ladder)trans-74.7125.7177.3-62.5157.2000108.9L66 C68 T76 C135 E136 G137 R138 C141 Y166L66-I74 HydrophobicContact CB-CD1 3.65Å; L66-I74 HydrophobicContact CB-CG1 4.32Å; L66-I74 HydrophobicContact CD1-CG2 4Å; C68-I74 HydrophobicContact CB-CG1 4.45Å; C68-I74 VanDerWaalsContact SG-CG1 3.56Å; I74-T76 HydrophobicContact CG2-CG2 4.05Å; I74-C135 HydrophobicContact CG2-CB 4.44Å; I74-E136 WeakPolarHBondContact O-CA 3.43Å; I74-G137 PolarHBondContact O-N 3.39Å; I74-R138 WeakPolarHBondContact CB-O 3.43Å; I74-R138 WeakPolarHBondContact CD1-O 3.29Å; I74-R138 VanDerWaalsContact CG1-O 3.26Å; I74-R138 WeakPolarHBondContact CG1-O 3.18Å; I74-R138 PolarHBondContact N-O 2.81Å; I74-C141 HydrophobicContact CD1-CB 3.88Å; I74-Y166 HydrophobicContact CG2-CD2 4.21Å
75R89.7Confident80.2Confident64 Ų6451.1 Ų51.124%0.24225%0.25CS..EExtended strand (participates in β ladder)trans-114.2122.8160.5-178.3-178-172169.37.1108.6D46 Y166 Q167 L169D46-R75 IonicContact OD1-CZ 3.66Å; D46-R75 IonicContact OD1-NH1 3.1Å; D46-R75 PolarHBondContact OD1-NH1 2.86Å; D46-R75 IonicContact OD2-CZ 3.59Å; D46-R75 IonicContact OD2-NH1 3.1Å; D46-R75 PolarHBondContact OD2-NH1 2.86Å; D46-R75 IonicContact OD2-NH2 2.66Å; D46-R75 PolarHBondContact OD2-NH2 2.84Å; R75-Y166 CarbonylContact O-C 3.57Å; R75-Y166 VanDerWaalsContact O-CA 3.27Å; R75-Y166 WeakPolarHBondContact O-CA 3.48Å; R75-Y166 WeakPolarHBondContact O-CB 3Å; R75-Q167 PolarHBondContact N-O 2.94Å; R75-Q167 PolarHBondContact O-N 3.23Å; R75-L169 HydrophobicContact CB-CD1 4.04Å; R75-L169 HydrophobicContact CB-CG 4.35Å; R75-L169 VanDerWaalsContact CD-CD1 3.46Å; R75-L169 HydrophobicContact CG-CD1 4.42Å
76T87.5Confident78.3Confident7 Ų754.9 Ų54.94%0.04326%0.26CS..EExtended strand (participates in β ladder)trans-89.1131.5177.551.90000110.3L66 I74 I131 Q132L66-T76 HydrophobicContact CD1-CG2 4.31Å; I74-T76 HydrophobicContact CG2-CG2 4.05Å; T76-I131 HydrophobicContact CG2-CG2 3.52Å; T76-Q132 WeakPolarHBondContact OG1-CG 3.43Å
77L84.1Confident76.3Confident49 Ų4956.9 Ų56.926%0.25727%0.272SS..EExtended strand (participates in β ladder)trans-100.5-50.9-176.1-63.3-178.7000112.1Q53 I128 K165 Q167Q53-L77 HydrophobicContact CB-CD1 4.44Å; Q53-L77 HydrophobicContact CG-CD1 3.67Å; L77-I128 WeakPolarHBondContact O-CD1 3.31Å; L77-K165 HydrophobicContact CB-CB 4.39Å; L77-K165 PolarHBondContact N-O 3.25Å; L77-Q167 HydrophobicContact CD1-CG 3.78Å; L77-Q167 HydrophobicContact CG-CG 4.35Å
78E84.5Confident74.2Confident78 Ų7860.3 Ų60.336%0.36429%0.293SS..EExtended strand (participates in β ladder)trans-146.4145.4-174.4-64.7178.217100108.9K165E78-K165 HydrophobicContact CB-CB 4.26Å; E78-K165 HydrophobicContact CB-CD 4.28Å; E78-K165 HydrophobicContact CB-CG 4.43Å; E78-K165 PolarHBondContact N-O 2.99Å; E78-K165 PolarHBondContact O-N 3.47Å; E78-K165 WeakPolarHBondContact OE2-CD 3.47Å; E78-K165 WeakPolarHBondContact OE2-CE 2.98Å; E78-K165 IonicContact OE2-NZ 2.77Å; E78-K165 PolarHBondContact OE2-NZ 3.08Å
79A81Confident72.6Confident18 Ų1867.8 Ų67.815%0.14933%0.327CS..EExtended strand (participates in β ladder)trans-144.9121172.500000109.7I127 I128 I131 L163A79-I127 HydrophobicContact CB-CG2 4.16Å; A79-I128 HydrophobicContact CB-CB 4.21Å; A79-I131 HydrophobicContact CB-CD1 3.59Å; A79-L163 CarbonylContact C-O 3.59Å; A79-L163 VanDerWaalsContact CA-O 3.31Å; A79-L163 WeakPolarHBondContact CA-O 3.18Å
80E76.1Confident71.4Confident89 Ų8975 Ų7542%0.41636%0.358SS..EExtended strand (participates in β ladder)trans-135.7135.4-173.9-67-172.8158.500110.9F82 L163E80-F82 HydrophobicContact CB-CD2 4.47Å; E80-F82 HydrophobicContact CB-CE2 3.68Å; E80-F82 HydrophobicContact CB-CZ 4.05Å; E80-F82 VanDerWaalsContact OE2-CZ 3.3Å; E80-F82 WeakPolarHBondContact OE2-CZ 3.03Å; E80-L163 PolarHBondContact N-O 2.95Å; E80-L163 PolarHBondContact O-N 3.01Å
81M72.7Confident70.6Confident1 Ų170 Ų701%0.00533%0.333CS..EExtended strand (participates in β ladder)trans-90.8139.1174.1-162.6-167.8-6400111.3V118 N122 I127 I149 C155 F156 S161M81-V118 WeakPolarHBondContact O-CG1 3.35Å; M81-N122 VanDerWaalsContact CB-OD1 3.26Å; M81-N122 WeakPolarHBondContact CB-OD1 2.97Å; M81-N122 PolarHBondContact N-OD1 2.85Å; M81-N122 PolarHBondContact O-ND2 3.35Å; M81-N122 VanDerWaalsContact O-ND2 3.12Å; M81-I127 HydrophobicContact CB-CD1 4.34Å; M81-I127 HydrophobicContact CE-CD1 3.87Å; M81-I149 HydrophobicContact CE-CD1 3.51Å; M81-C155 HydrophobicContact CE-CB 4.28Å; M81-F156 HydrophobicContact CE-CD1 3.89Å; M81-F156 HydrophobicContact CE-CE1 3.48Å; M81-F156 VanDerWaalsContact CE-CE1 3.48Å; M81-F156 HydrophobicContact CE-CZ 3.94Å; M81-F156 HydrophobicContact SD-CD1 3.92Å; M81-F156 HydrophobicContact SD-CE1 3.92Å; M81-S161 CarbonylContact C-O 3.57Å; M81-S161 WeakPolarHBondContact CA-O 2.99Å; M81-S161 WeakPolarHBondContact CG-O 3.34Å
82F67.4Low70Confident50 Ų5067.5 Ų67.522%0.21932%0.322CS..EExtended strand (participates in β ladder)trans-130.2126.1177.3-64.3-86.4000110.8E80 S84 S161 L163E80-F82 HydrophobicContact CB-CD2 4.47Å; E80-F82 HydrophobicContact CB-CE2 3.68Å; E80-F82 HydrophobicContact CB-CZ 4.05Å; E80-F82 VanDerWaalsContact OE2-CZ 3.3Å; E80-F82 WeakPolarHBondContact OE2-CZ 3.03Å; F82-S84 VanDerWaalsContact C-N 3.33Å; F82-S161 PolarHBondContact N-O 2.88Å; F82-S161 PolarHBondContact O-N 3.24Å; F82-S161 PolarHBondContact O-OG 2.83Å; F82-L163 HydrophobicContact CD2-CB 4.01Å; F82-L163 HydrophobicContact CE2-CB 3.72Å; F82-L163 HydrophobicContact CE2-CD2 3.88Å; F82-L163 HydrophobicContact CE2-CG 4.47Å; F82-L163 HydrophobicContact CZ-CD2 4.48Å
83H59.1Low69.4Low19 Ų1971.9 Ų71.99%0.08834%0.341CS..SBendtrans-86.9-1.4172.6-68.633.3000113.3V118 C155 S160H83-V118 HydrophobicContact CB-CG2 3.71Å; H83-V118 WeakPolarHBondContact ND1-CG2 3.46Å; H83-C155 PolarHBondContact CE1-O 3.41Å; H83-C155 PolarHBondContact NE2-O 3.22Å; H83-S160 PolarHBondContact CE1-OG 3.36Å; H83-S160 PolarHBondContact ND1-OG 2.98Å; H83-S160 VanDerWaalsContact ND1-OG 3.12Å
84S53.7Low68.6Low57 Ų5771.9 Ų71.940%0.39935%0.345SS..SBendtrans-163.7123.6174.9-179.70000108.8F82 R86F82-S84 VanDerWaalsContact C-N 3.33Å; S84-R86 PolarHBondContact O-N 2.74Å; S84-R86 VanDerWaalsContact O-N 3.08Å
85I54Low67.8Low52 Ų5272.4 Ų72.427%0.26735%0.349SS..  trans-70.7106.9-178.2-54.5160.1000108.8L57 T87 F100L57-I85 HydrophobicContact CD2-CD1 3.61Å; L57-I85 HydrophobicContact CD2-CG1 4.08Å; I85-T87 HydrophobicContact CG2-CG2 4.28Å; I85-T87 WeakPolarHBondContact CG2-OG1 3.4Å; I85-F100 HydrophobicContact CD1-CD1 4.17Å; I85-F100 HydrophobicContact CD1-CE1 3.72Å; I85-F100 HydrophobicContact CD1-CZ 4.15Å; I85-F100 HydrophobicContact CG2-CE1 4.13Å
86R49.6Very low66.8Low191 Ų19175.4 Ų75.472%0.72138%0.377SS*.  trans-126.746.3163.6-64-169-173.8-171.35.6109.5S84 H111S84-R86 PolarHBondContact O-N 2.74Å; S84-R86 VanDerWaalsContact O-N 3.08Å; R86-H111 PolarHBondContact NH2-NE2 2.03Å; R86-H111 VanDerWaalsContact NH2-NE2 3.17Å
87T47.9Very low66.1Low45 Ų4577.5 Ų77.528%0.27639%0.391SS..  trans-77135-178.152.70000110.4I85 Q89I85-T87 HydrophobicContact CG2-CG2 4.28Å; I85-T87 WeakPolarHBondContact CG2-OG1 3.4Å; T87-Q89 VanDerWaalsContact CB-O 3.25Å; T87-Q89 WeakPolarHBondContact CB-O 3.48Å; T87-Q89 PolarHBondContact O-N 2.86Å; T87-Q89 PolarHBondContact OG1-O 3.22Å
88I46.2Very low65.4Low178 Ų17875.7 Ų75.791%0.91338%0.383SS*.SBendtrans-78.4-11179.5-63167.4000111.1
89Q55.1Low64.2Low157 Ų15776 Ų7673%0.73439%0.393SS*.SBendtrans-122.8140.9169.3-82.9172.2-49.600109.3T87T87-Q89 VanDerWaalsContact CB-O 3.25Å; T87-Q89 WeakPolarHBondContact CB-O 3.48Å; T87-Q89 PolarHBondContact O-N 2.86Å; T87-Q89 PolarHBondContact OG1-O 3.22Å
90E59.7Low63.1Low187 Ų18780.3 Ų80.387%0.87441%0.409SS*.  trans-75.2127.5169-67-177.3150.500108.9
91P65.3Low61.8Low14 Ų1484.2 Ų84.29%0.09142%0.424CS..  trans-67.3143.3172.127.9-32.8000110.1L57 I94 L163L57-P91 HydrophobicContact CB-CB 3.98Å; L57-P91 HydrophobicContact CB-CG 3.73Å; L57-P91 HydrophobicContact CD2-CG 4.08Å; L57-P91 HydrophobicContact CG-CG 4.49Å; P91-I94 HydrophobicContact CB-CG1 4.48Å; P91-I94 HydrophobicContact CG-CD1 4.13Å; P91-I94 HydrophobicContact CG-CG1 3.67Å; P91-L163 HydrophobicContact CB-CD1 3.97Å
92E67.8Low60.2Low78 Ų7890.9 Ų90.936%0.36447%0.465SS..SBendtrans-69-36.3-175.9-177.1172.1-17800112.5R52 S55R52-E92 IonicContact CZ-OE1 3.26Å; R52-E92 IonicContact CZ-OE2 2.76Å; R52-E92 VanDerWaalsContact CZ-OE2 3.26Å; R52-E92 IonicContact NE-OE2 2.95Å; R52-E92 IonicContact NH1-OE1 3.99Å; R52-E92 PolarHBondContact NH1-OE1 3.07Å; R52-E92 VanDerWaalsContact NH1-OE1 3.13Å; R52-E92 IonicContact NH1-OE2 3.34Å; R52-E92 IonicContact NH2-OE1 2.61Å; R52-E92 PolarHBondContact NH2-OE1 2.91Å; R52-E92 IonicContact NH2-OE2 2.65Å; R52-E92 PolarHBondContact NH2-OE2 2.99Å; S55-E92 PolarHBondContact O-N 3.37Å; S55-E92 VanDerWaalsContact O-N 3.07Å
93F76.5Confident58.6Low103 Ų10392.3 Ų92.345%0.45248%0.482SS..EExtended strand (participates in β ladder)trans-121.7133.8176-63.3-79.4000109.9T54 S55 L56 L57T54-F93 HydrophobicContact CG2-CD2 3.56Å; T54-F93 HydrophobicContact CG2-CE2 3.64Å; S55-F93 PolarHBondContact O-N 3.17Å; S55-F93 VanDerWaalsContact O-N 3.09Å; L56-F93 CarbonylContact C-O 3.58Å; L56-F93 WeakPolarHBondContact CA-O 3.42Å; L56-F93 HydrophobicContact CD1-CB 3.58Å; L57-F93 PolarHBondContact N-O 3.4Å
94I72.7Confident57.7Low72 Ų7299.2 Ų99.237%0.36951%0.514SS..EExtended strand (participates in β ladder)trans-128.2130-179.2-64.4146.2000107.6L57 P91 C98 F100L57-I94 HydrophobicContact CB-CG1 4.39Å; L57-I94 HydrophobicContact CD2-CG2 4.49Å; P91-I94 HydrophobicContact CB-CG1 4.48Å; P91-I94 HydrophobicContact CG-CD1 4.13Å; P91-I94 HydrophobicContact CG-CG1 3.67Å; I94-C98 HydrophobicContact CG2-CB 3.44Å; I94-C98 VanDerWaalsContact CG2-CB 3.44Å; I94-F100 HydrophobicContact CD1-CE2 3.88Å; I94-F100 HydrophobicContact CD1-CZ 3.97Å; I94-F100 HydrophobicContact CG1-CE2 4.41Å; I94-F100 HydrophobicContact CG1-CZ 4.44Å; I94-F100 HydrophobicContact CG2-CE2 3.96Å
95S73.8Confident57Low12 Ų12104.3 Ų104.38%0.08454%0.535CS..  trans-72.4148.8-17982.90000111.8L57 C59 D62 S97 C98L57-S95 PolarHBondContact O-N 3.14Å; C59-S95 PolarHBondContact N-OG 2.95Å; D62-S95 WeakPolarHBondContact OD2-CB 3.36Å; D62-S95 PolarHBondContact OD2-OG 2.91Å; S95-S97 VanDerWaalsContact C-N 3.25Å; S95-S97 PolarHBondContact O-N 3.16Å; S95-S97 VanDerWaalsContact O-N 3.13Å; S95-C98 VanDerWaalsContact O-CB 3.3Å; S95-C98 WeakPolarHBondContact O-CB 3.01Å; S95-C98 PolarHBondContact O-N 3.4Å; S95-C98 PolarHBondContact OG-SG 3.09Å
96P69.4Low56.4Low127 Ų127109.8 Ų109.883%0.82556%0.56SS**THydrogen-bonded Turntrans-58.7-29.9-170.7-26.635.9000115.4D62 C98D62-P96 WeakPolarHBondContact OD2-CD 3.49Å; P96-C98 VanDerWaalsContact C-N 3.26Å; P96-C98 PolarHBondContact O-N 2.64Å
97S71.6Confident56.2Low50 Ų50107.3 Ų107.335%0.3555%0.554SS.*THydrogen-bonded Turntrans-77.6-7.9179.2-60.50000113.5D62 S95 S99D62-S97 VanDerWaalsContact CG-OG 3.26Å; D62-S97 WeakPolarHBondContact OD1-CB 3.37Å; D62-S97 PolarHBondContact OD1-OG 3.13Å; D62-S97 WeakPolarHBondContact OD2-CB 3.37Å; D62-S97 PolarHBondContact OD2-N 2.82Å; D62-S97 PolarHBondContact OD2-OG 3.27Å; S95-S97 VanDerWaalsContact C-N 3.25Å; S95-S97 PolarHBondContact O-N 3.16Å; S95-S97 VanDerWaalsContact O-N 3.13Å; S97-S99 VanDerWaalsContact C-N 3.29Å; S97-S99 PolarHBondContact O-N 2.78Å
98C69.7Low56.2Low12 Ų12114 Ų1148%0.08158%0.579CS.*  trans-71.979.1172.9-68.20000112.1C59 I94 S95 P96 F100C59-C98 HydrophobicContact CB-CB 3.96Å; C59-C98 WeakPolarHBondContact CB-SG 3.17Å; C59-C98 PolarHBondContact N-SG 3.39Å; C59-C98 VanDerWaalsContact N-SG 3.37Å; C59-C98 WeakPolarHBondContact SG-CA 3.27Å; C59-C98 WeakPolarHBondContact SG-CB 3.44Å; C59-C98 CovalentContact SG-SG 2.03Å; C59-C98 PolarHBondContact SG-SG 3.25Å; I94-C98 HydrophobicContact CG2-CB 3.44Å; I94-C98 VanDerWaalsContact CG2-CB 3.44Å; S95-C98 VanDerWaalsContact O-CB 3.3Å; S95-C98 WeakPolarHBondContact O-CB 3.01Å; S95-C98 PolarHBondContact O-N 3.4Å; S95-C98 PolarHBondContact OG-SG 3.09Å; P96-C98 VanDerWaalsContact C-N 3.26Å; P96-C98 PolarHBondContact O-N 2.64Å; C98-F100 PolarHBondContact O-N 3.2Å; C98-F100 VanDerWaalsContact O-N 3.12Å
99S59.2Low56.2Low83 Ų83116.1 Ų116.158%0.5858%0.576SS**  trans-71.5106.8173.975.50000111.3S97 K101S97-S99 VanDerWaalsContact C-N 3.29Å; S97-S99 PolarHBondContact O-N 2.78Å; S99-K101 PolarHBondContact O-N 2.97Å
100F57.4Low55.9Low109 Ų109114.8 Ų114.848%0.47857%0.568SS.*  trans-69.482.4167.6-71.4-86.6000110.3I85 I94 C98 T102I85-F100 HydrophobicContact CD1-CD1 4.17Å; I85-F100 HydrophobicContact CD1-CE1 3.72Å; I85-F100 HydrophobicContact CD1-CZ 4.15Å; I85-F100 HydrophobicContact CG2-CE1 4.13Å; I94-F100 HydrophobicContact CD1-CE2 3.88Å; I94-F100 HydrophobicContact CD1-CZ 3.97Å; I94-F100 HydrophobicContact CG1-CE2 4.41Å; I94-F100 HydrophobicContact CG1-CZ 4.44Å; I94-F100 HydrophobicContact CG2-CE2 3.96Å; C98-F100 PolarHBondContact O-N 3.2Å; C98-F100 VanDerWaalsContact O-N 3.12Å; F100-T102 VanDerWaalsContact C-N 3.25Å; F100-T102 PolarHBondContact O-N 3.03Å; F100-T102 PolarHBondContact O-OG1 3.13Å
101K48.3Very low55.5Low171 Ų171108.9 Ų108.974%0.74354%0.54SS*.  trans-76.883.9164.6-74.1-175.1179.8173.90109.1S99 S103S99-K101 PolarHBondContact O-N 2.97Å; K101-S103 PolarHBondContact O-N 2.84Å
102T39.5Very low54.8Low141 Ų141115 Ų11587%0.86557%0.567SS**  trans-69.750.7171.5-20.30000111.1F100F100-T102 VanDerWaalsContact C-N 3.25Å; F100-T102 PolarHBondContact O-N 3.03Å; F100-T102 PolarHBondContact O-OG1 3.13Å
103S34.5Very low54Low80 Ų80116.7 Ų116.756%0.55958%0.578SS**  trans-12790-172.863.70000112.2K101K101-S103 PolarHBondContact O-N 2.84Å
104Q39.6Very low53.2Low164 Ų164113.1 Ų113.177%0.76656%0.564SS**  trans60.9104.5133.8-59.6-179.87.500119.7E106Q104-E106 VanDerWaalsContact C-N 3.28Å; Q104-E106 PolarHBondContact O-N 2.83Å
105I40.3Very low52.7Low164 Ų164114.3 Ų114.384%0.84157%0.57SS**  68.8-29.7121.6-66.3165.2000119.4K107I105-K107 PolarHBondContact O-N 2.8Å
106E40.7Very low52.1Low168 Ų168121.2 Ų121.279%0.78560%0.598SS**  trans-101.188.2-170.7-66.2-161.315000114.6Q104Q104-E106 VanDerWaalsContact C-N 3.28Å; Q104-E106 PolarHBondContact O-N 2.83Å
107K44.8Very low51.8Low139 Ų139118.4 Ų118.460%0.60457%0.574SS**  trans167.361.7143-89.4149.6-169.8160.40112.6I105 R109 K110 H111I105-K107 PolarHBondContact O-N 2.8Å; K107-R109 PolarHBondContact O-N 2.84Å; K107-K110 HydrophobicContact CB-CB 4.09Å; K107-K110 HydrophobicContact CB-CG 4.44Å; K107-K110 HydrophobicContact CD-CD 4.21Å; K107-K110 HydrophobicContact CD-CG 4.37Å; K107-K110 HydrophobicContact CG-CB 4.39Å; K107-K110 HydrophobicContact CG-CG 4.2Å; K107-K110 PolarHBondContact O-N 2.04Å; K107-H111 PolarHBondContact O-N 3.48Å
108K49.2Very low51.4Low185 Ų185117 Ų11780%0.80456%0.563SS**Hα-helixtrans-53.8-27.5174.2-79-172.3175.3-178.30114.2
109R45.2Very low51.3Low223 Ų223120.4 Ų120.484%0.84258%0.584SS**Hα-helixtrans-88.1-24.3177.4-80.1-175.6175.5162.9-1116.5K107K107-R109 PolarHBondContact O-N 2.84Å
110K49.6Very low51.5Low129 Ų129121 Ų12156%0.56158%0.578SS**Hα-helixtrans-79.8-34.4172.3-68-153.7175.3-1620111.3K107 E112 L113 N114K107-K110 HydrophobicContact CB-CB 4.09Å; K107-K110 HydrophobicContact CB-CG 4.44Å; K107-K110 HydrophobicContact CD-CD 4.21Å; K107-K110 HydrophobicContact CD-CG 4.37Å; K107-K110 HydrophobicContact CG-CB 4.39Å; K107-K110 HydrophobicContact CG-CG 4.2Å; K107-K110 PolarHBondContact O-N 2.04Å; K110-E112 VanDerWaalsContact C-N 3.31Å; K110-E112 PolarHBondContact O-N 2.91Å; K110-L113 PolarHBondContact O-N 3.24Å; K110-N114 PolarHBondContact O-N 2.8Å; K110-N114 PolarHBondContact O-OD1 2.87Å
111H51.4Low51.9Low62 Ų62116.2 Ų116.229%0.28756%0.558SS.*Hα-helixtrans-56.4-39.3178.3-95.6-51.8000113.9R86 K107 I115R86-H111 PolarHBondContact NH2-NE2 2.03Å; R86-H111 VanDerWaalsContact NH2-NE2 3.17Å; K107-H111 PolarHBondContact O-N 3.48Å; H111-I115 WeakPolarHBondContact O-CB 3.1Å; H111-I115 WeakPolarHBondContact O-CD1 3.47Å; H111-I115 WeakPolarHBondContact O-CG1 3.22Å; H111-I115 PolarHBondContact O-N 2.83Å
112E49.9Very low52.8Low142 Ų142110.7 Ų110.766%0.66454%0.536SS*.Hα-helixtrans-69.7-35.5179.1-71.6-178.3150.300113.5K110 K116K110-E112 VanDerWaalsContact C-N 3.31Å; K110-E112 PolarHBondContact O-N 2.91Å; E112-K116 PolarHBondContact O-N 2.93Å
113L50.5Low53.9Low115 Ų115109.8 Ų109.860%0.60252%0.522SS*.Hα-helixtrans-66.4-50.9172.2-107.688.4000110.5K110 I115 K116 Q117K110-L113 PolarHBondContact O-N 3.24Å; L113-I115 VanDerWaalsContact C-N 3.31Å; L113-I115 PolarHBondContact O-N 3.11Å; L113-K116 PolarHBondContact O-N 2.79Å; L113-K116 VanDerWaalsContact O-N 3.16Å; L113-Q117 PolarHBondContact O-N 3.33Å
114N59.3Low55.1Low27 Ų27111.9 Ų111.914%0.14452%0.521CS..Hα-helixtrans-61.3-38-178.9-72.449.5000111.6K110 K116 Q117 V118 E157K110-N114 PolarHBondContact O-N 2.8Å; K110-N114 PolarHBondContact O-OD1 2.87Å; N114-K116 PolarHBondContact O-N 3.06Å; N114-Q117 PolarHBondContact O-N 3.3Å; N114-V118 WeakPolarHBondContact O-CB 3.36Å; N114-V118 WeakPolarHBondContact O-CG2 3.32Å; N114-V118 PolarHBondContact O-N 2.96Å; N114-E157 PolarHBondContact ND2-OE2 2.93Å
115I61.8Low56.2Low98 Ų98105 Ų10550%0.50349%0.489SS..Hα-helixtrans-61.8-44.4176.3-72.5162.2000111.4H111 L113 V118 T119H111-I115 WeakPolarHBondContact O-CB 3.1Å; H111-I115 WeakPolarHBondContact O-CD1 3.47Å; H111-I115 WeakPolarHBondContact O-CG1 3.22Å; H111-I115 PolarHBondContact O-N 2.83Å; L113-I115 VanDerWaalsContact C-N 3.31Å; L113-I115 PolarHBondContact O-N 3.11Å; I115-V118 PolarHBondContact O-N 2.81Å; I115-T119 PolarHBondContact O-N 3.02Å; I115-T119 PolarHBondContact O-OG1 3.36Å; I115-T119 VanDerWaalsContact O-OG1 3.14Å
116K62.6Low57.6Low157 Ų157100.6 Ų100.668%0.68347%0.468SS*.Hα-helixtrans-63.1-44177.2-74.2-171.9176.6-173.90111.6E112 L113 N114 T119 E120E112-K116 PolarHBondContact O-N 2.93Å; L113-K116 PolarHBondContact O-N 2.79Å; L113-K116 VanDerWaalsContact O-N 3.16Å; N114-K116 PolarHBondContact O-N 3.06Å; K116-T119 WeakPolarHBondContact CA-OG1 3.45Å; K116-T119 PolarHBondContact O-N 2.82Å; K116-T119 PolarHBondContact O-OG1 3.13Å; K116-E120 WeakPolarHBondContact O-CB 3.16Å; K116-E120 PolarHBondContact O-N 3.14Å
117Q63.1Low59.2Low68 Ų6892.9 Ų92.932%0.31843%0.431SS..Hα-helixtrans-62.3-43.9175.6-70.6171.4-52.900111.7L113 N114 T119 E120 C121L113-Q117 PolarHBondContact O-N 3.33Å; N114-Q117 PolarHBondContact O-N 3.3Å; Q117-T119 PolarHBondContact O-N 3.43Å; Q117-E120 PolarHBondContact O-N 2.93Å; Q117-C121 VanDerWaalsContact O-CB 3.28Å; Q117-C121 WeakPolarHBondContact O-CB 3.18Å; Q117-C121 PolarHBondContact O-N 2.9Å; Q117-C121 PolarHBondContact O-SG 3.36Å
118V63.7Low60.8Low20 Ų2088.5 Ų88.512%0.12141%0.414CS..Hα-helixtrans-55.8-49.4173.3174.40000111.1M81 H83 N114 I115 E120 C121 N122M81-V118 WeakPolarHBondContact O-CG1 3.35Å; H83-V118 HydrophobicContact CB-CG2 3.71Å; H83-V118 WeakPolarHBondContact ND1-CG2 3.46Å; N114-V118 WeakPolarHBondContact O-CB 3.36Å; N114-V118 WeakPolarHBondContact O-CG2 3.32Å; N114-V118 PolarHBondContact O-N 2.96Å; I115-V118 PolarHBondContact O-N 2.81Å; V118-E120 VanDerWaalsContact C-N 3.35Å; V118-E120 PolarHBondContact O-N 3.32Å; V118-C121 PolarHBondContact O-N 3.31Å; V118-N122 PolarHBondContact O-N 3.48Å
119T65.9Low62.3Low84 Ų8483.9 Ų83.952%0.51539%0.394SS..Hα-helixtrans-65.6-38.2-179.949.80000112.3I115 K116 Q117 C121 H123I115-T119 PolarHBondContact O-N 3.02Å; I115-T119 PolarHBondContact O-OG1 3.36Å; I115-T119 VanDerWaalsContact O-OG1 3.14Å; K116-T119 WeakPolarHBondContact CA-OG1 3.45Å; K116-T119 PolarHBondContact O-N 2.82Å; K116-T119 PolarHBondContact O-OG1 3.13Å; Q117-T119 PolarHBondContact O-N 3.43Å; T119-C121 VanDerWaalsContact C-N 3.35Å; T119-H123 VanDerWaalsContact O-CB 3.23Å; T119-H123 WeakPolarHBondContact O-CB 3.47Å; T119-H123 PolarHBondContact O-N 2.91Å
120E64.5Low64Low96 Ų9675 Ų7545%0.44936%0.364SS..Hα-helixtrans-68.4-35.8176.4-170.3175.7177.200111.4K116 Q117 V118 H123 K124K116-E120 WeakPolarHBondContact O-CB 3.16Å; K116-E120 PolarHBondContact O-N 3.14Å; Q117-E120 PolarHBondContact O-N 2.93Å; V118-E120 VanDerWaalsContact C-N 3.35Å; V118-E120 PolarHBondContact O-N 3.32Å; E120-H123 PolarHBondContact O-N 3.22Å; E120-K124 HydrophobicContact CG-CD 3.96Å; E120-K124 HydrophobicContact CG-CG 4.38Å; E120-K124 VanDerWaalsContact O-CB 3.24Å; E120-K124 WeakPolarHBondContact O-CB 3.17Å; E120-K124 VanDerWaalsContact O-CG 3.3Å; E120-K124 WeakPolarHBondContact O-CG 2.77Å; E120-K124 PolarHBondContact O-N 2.86Å; E120-K124 WeakPolarHBondContact OE1-CE 3.17Å; E120-K124 IonicContact OE1-NZ 3.93Å; E120-K124 PolarHBondContact OE1-NZ 3.37Å
121C65.3Low65.7Low8 Ų868.8 Ų68.85%0.05434%0.338CS..Hα-helixtrans-68.3-51.2173.7-71.40000111.9Q117 V118 T119 H123 K124 L125 C155Q117-C121 VanDerWaalsContact O-CB 3.28Å; Q117-C121 WeakPolarHBondContact O-CB 3.18Å; Q117-C121 PolarHBondContact O-N 2.9Å; Q117-C121 PolarHBondContact O-SG 3.36Å; V118-C121 PolarHBondContact O-N 3.31Å; T119-C121 VanDerWaalsContact C-N 3.35Å; C121-H123 PolarHBondContact O-N 3.08Å; C121-K124 PolarHBondContact O-N 3.24Å; C121-L125 WeakPolarHBondContact O-CB 3.44Å; C121-L125 PolarHBondContact O-N 2.96Å; C121-C155 HydrophobicContact CB-CB 3.72Å; C121-C155 WeakPolarHBondContact CB-SG 3.18Å; C121-C155 WeakPolarHBondContact SG-CA 3.5Å; C121-C155 WeakPolarHBondContact SG-CB 3.12Å; C121-C155 CovalentContact SG-SG 2.03Å; C121-C155 PolarHBondContact SG-SG 3.06Å
122N68.1Low67.4Low55 Ų5568.8 Ų68.829%0.29434%0.338SS..Hα-helixtrans-59.5-29175.4-72.4-24000112.3M81 V118M81-N122 VanDerWaalsContact CB-OD1 3.26Å; M81-N122 WeakPolarHBondContact CB-OD1 2.97Å; M81-N122 PolarHBondContact N-OD1 2.85Å; M81-N122 PolarHBondContact O-ND2 3.35Å; M81-N122 VanDerWaalsContact O-ND2 3.12Å; V118-N122 PolarHBondContact O-N 3.48Å
123H62.8Low69Low122 Ų12269.4 Ų69.457%0.56534%0.34SS*.Hα-helixtrans-85.2-36.4177.8-169-58.2000114.2T119 E120 C121 Y754T119-H123 VanDerWaalsContact O-CB 3.23Å; T119-H123 WeakPolarHBondContact O-CB 3.47Å; T119-H123 PolarHBondContact O-N 2.91Å; E120-H123 PolarHBondContact O-N 3.22Å; C121-H123 PolarHBondContact O-N 3.08Å; H123-Y754 AromaticContact NE2-CE2 3.79Å; H123-Y754 AromaticContact NE2-CZ 3.89Å
124K58.5Low70.7Confident124 Ų12468 Ų6854%0.53933%0.332SS..Hα-helixtrans-75.9-29176.9-79179.3172.91720112.4E120 C121E120-K124 HydrophobicContact CG-CD 3.96Å; E120-K124 HydrophobicContact CG-CG 4.38Å; E120-K124 VanDerWaalsContact O-CB 3.24Å; E120-K124 WeakPolarHBondContact O-CB 3.17Å; E120-K124 VanDerWaalsContact O-CG 3.3Å; E120-K124 WeakPolarHBondContact O-CG 2.77Å; E120-K124 PolarHBondContact O-N 2.86Å; E120-K124 WeakPolarHBondContact OE1-CE 3.17Å; E120-K124 IonicContact OE1-NZ 3.93Å; E120-K124 PolarHBondContact OE1-NZ 3.37Å; C121-K124 PolarHBondContact O-N 3.24Å
125L62.8Low72.2Confident20 Ų2066.7 Ų66.711%0.10533%0.325CS..  trans-114.4103.1-164.8-128.3145.4000107.9C121 I127 I149 L152 C155C121-L125 WeakPolarHBondContact O-CB 3.44Å; C121-L125 PolarHBondContact O-N 2.96Å; L125-I127 HydrophobicContact CB-CD1 4.37Å; L125-I127 HydrophobicContact CB-CG1 4.07Å; L125-I127 HydrophobicContact CD2-CD1 4.31Å; L125-I127 HydrophobicContact CD2-CG1 3.53Å; L125-I127 HydrophobicContact CG-CG1 4.4Å; L125-I127 PolarHBondContact O-N 3.29Å; L125-I149 HydrophobicContact CD1-CD1 3.75Å; L125-I149 HydrophobicContact CD1-CG1 4.15Å; L125-I149 HydrophobicContact CD1-CG2 3.79Å; L125-I149 HydrophobicContact CD2-CB 4.45Å; L125-I149 HydrophobicContact CD2-CD1 3.94Å; L125-I149 HydrophobicContact CD2-CG1 3.7Å; L125-I149 HydrophobicContact CD2-CG2 4.5Å; L125-I149 HydrophobicContact CG-CD1 4.48Å; L125-L152 HydrophobicContact CD1-CB 4.12Å; L125-L152 HydrophobicContact CD1-CD2 4.36Å; L125-C155 HydrophobicContact CD1-CB 4.41Å
126N70.5Confident73.4Confident71 Ų7166.1 Ų66.138%0.3832%0.32SS..  trans-71.357.1175.4-70-52000110.5I128 K129 V130 Y757N126-I128 PolarHBondContact O-N 3.35Å; N126-K129 HydrophobicContact CB-CB 3.98Å; N126-K129 HydrophobicContact CB-CD 3.92Å; N126-K129 HydrophobicContact CB-CG 3.99Å; N126-K129 WeakPolarHBondContact O-CA 3.49Å; N126-K129 WeakPolarHBondContact O-CB 3.3Å; N126-K129 PolarHBondContact O-N 2.81Å; N126-V130 PolarHBondContact O-N 2.84Å; N126-V130 VanDerWaalsContact O-N 3.14Å; N126-Y757 PolarHBondContact OD1-OH 2.94Å
127I73.3Confident74.5Confident5 Ų561 Ų613%0.02631%0.312CS..Hα-helixtrans-51.9-44.4-177.3-66.4164.6000109.7A79 M81 L125 K129 V130 I131 L148 L162A79-I127 HydrophobicContact CB-CG2 4.16Å; M81-I127 HydrophobicContact CB-CD1 4.34Å; M81-I127 HydrophobicContact CE-CD1 3.87Å; L125-I127 HydrophobicContact CB-CD1 4.37Å; L125-I127 HydrophobicContact CB-CG1 4.07Å; L125-I127 HydrophobicContact CD2-CD1 4.31Å; L125-I127 HydrophobicContact CD2-CG1 3.53Å; L125-I127 HydrophobicContact CG-CG1 4.4Å; L125-I127 PolarHBondContact O-N 3.29Å; I127-K129 VanDerWaalsContact C-N 3.31Å; I127-K129 PolarHBondContact O-N 3.43Å; I127-V130 PolarHBondContact O-N 2.97Å; I127-V130 VanDerWaalsContact O-N 3.13Å; I127-I131 HydrophobicContact CG2-CD1 3.71Å; I127-I131 HydrophobicContact CG2-CG1 4.31Å; I127-I131 WeakPolarHBondContact O-CG1 3.17Å; I127-I131 PolarHBondContact O-N 2.78Å; I127-L148 HydrophobicContact CG2-CD2 4.41Å; I127-L162 HydrophobicContact CG2-CD1 3.83Å
128I78Confident75.7Confident48 Ų4861.9 Ų61.925%0.24631%0.313CS..Hα-helixtrans-56-41175-165.4173.8000112.8L77 A79 N126 I131 Q132L77-I128 WeakPolarHBondContact O-CD1 3.31Å; A79-I128 HydrophobicContact CB-CB 4.21Å; N126-I128 PolarHBondContact O-N 3.35Å; I128-I131 PolarHBondContact O-N 3.31Å; I128-Q132 HydrophobicContact CG1-CG 4.46Å; I128-Q132 VanDerWaalsContact O-CB 3.32Å; I128-Q132 WeakPolarHBondContact O-CB 3.29Å; I128-Q132 WeakPolarHBondContact O-CG 3.39Å; I128-Q132 PolarHBondContact O-N 2.91Å
129K81.1Confident77Confident88 Ų8864.8 Ų64.838%0.38332%0.324SS..Hα-helixtrans-70.1-34.2178.1-63.7-175.4-176.2170.70112.2N126 I127 Q133 Y757N126-K129 HydrophobicContact CB-CB 3.98Å; N126-K129 HydrophobicContact CB-CD 3.92Å; N126-K129 HydrophobicContact CB-CG 3.99Å; N126-K129 WeakPolarHBondContact O-CA 3.49Å; N126-K129 WeakPolarHBondContact O-CB 3.3Å; N126-K129 PolarHBondContact O-N 2.81Å; I127-K129 VanDerWaalsContact C-N 3.31Å; I127-K129 PolarHBondContact O-N 3.43Å; K129-Q133 WeakPolarHBondContact O-CB 3.49Å; K129-Q133 WeakPolarHBondContact O-CG 3.06Å; K129-Q133 PolarHBondContact O-N 3.13Å; K129-Y757 PolarHBondContact NZ-OH 3.46Å
130V81.3Confident78.1Confident35 Ų3565 Ų6521%0.21232%0.322CS..Hα-helixtrans-68.7-44.8175.1-174.60000110.2N126 I127 Q133 M134 L148N126-V130 PolarHBondContact O-N 2.84Å; N126-V130 VanDerWaalsContact O-N 3.14Å; I127-V130 PolarHBondContact O-N 2.97Å; I127-V130 VanDerWaalsContact O-N 3.13Å; V130-Q133 PolarHBondContact O-N 3.34Å; V130-M134 HydrophobicContact CG1-CG 4.41Å; V130-M134 WeakPolarHBondContact O-CB 3.5Å; V130-M134 VanDerWaalsContact O-CG 3.25Å; V130-M134 WeakPolarHBondContact O-CG 3.28Å; V130-M134 PolarHBondContact O-N 3.3Å; V130-L148 HydrophobicContact CB-CD2 4.04Å; V130-L148 HydrophobicContact CG1-CD2 3.83Å
131I84.5Confident79.4Confident0 Ų060.9 Ų60.90%030%0.303CS..Hα-helixtrans-64-42175.5-60.3169.1000110.6M64 L66 T76 A79 I127 I128 M134 C135 L148 L162 V164M64-I131 HydrophobicContact CE-CG1 4.3Å; M64-I131 HydrophobicContact CE-CG2 3.96Å; M64-I131 HydrophobicContact SD-CD1 4.21Å; M64-I131 HydrophobicContact SD-CG1 4.44Å; L66-I131 HydrophobicContact CD1-CG2 4.38Å; T76-I131 HydrophobicContact CG2-CG2 3.52Å; A79-I131 HydrophobicContact CB-CD1 3.59Å; I127-I131 HydrophobicContact CG2-CD1 3.71Å; I127-I131 HydrophobicContact CG2-CG1 4.31Å; I127-I131 WeakPolarHBondContact O-CG1 3.17Å; I127-I131 PolarHBondContact O-N 2.78Å; I128-I131 PolarHBondContact O-N 3.31Å; I131-M134 PolarHBondContact O-N 3.38Å; I131-C135 HydrophobicContact CG2-CB 4.26Å; I131-C135 WeakPolarHBondContact O-CA 3.19Å; I131-C135 WeakPolarHBondContact O-CB 3.48Å; I131-C135 PolarHBondContact O-N 3.11Å; I131-L148 HydrophobicContact CD1-CD2 4.32Å; I131-L148 HydrophobicContact CG1-CD2 3.55Å; I131-L162 HydrophobicContact CD1-CD2 4.34Å; I131-V164 HydrophobicContact CD1-CG1 4.44Å; I131-V164 HydrophobicContact CD1-CG2 3.92Å
132Q87.1Confident80.5Confident62 Ų6266.4 Ų66.429%0.2933%0.328SS..Hα-helixtrans-56.6-53.6173.4-77.7168.2-24.100111T76 I128 M134 C135 E136T76-Q132 WeakPolarHBondContact OG1-CG 3.43Å; I128-Q132 HydrophobicContact CG1-CG 4.46Å; I128-Q132 VanDerWaalsContact O-CB 3.32Å; I128-Q132 WeakPolarHBondContact O-CB 3.29Å; I128-Q132 WeakPolarHBondContact O-CG 3.39Å; I128-Q132 PolarHBondContact O-N 2.91Å; Q132-M134 VanDerWaalsContact C-N 3.27Å; Q132-M134 PolarHBondContact O-N 3.34Å; Q132-C135 PolarHBondContact O-N 2.79Å; Q132-E136 WeakPolarHBondContact CG-OE2 3.46Å; Q132-E136 WeakPolarHBondContact O-CB 3.17Å; Q132-E136 PolarHBondContact O-N 2.86Å
133Q85.2Confident81.3Confident154 Ų15464.1 Ų64.172%0.7232%0.316SS*.Hα-helixtrans-60.1-32.8179.7-74.7171.71.900113.9K129 V130K129-Q133 WeakPolarHBondContact O-CB 3.49Å; K129-Q133 WeakPolarHBondContact O-CG 3.06Å; K129-Q133 PolarHBondContact O-N 3.13Å; V130-Q133 PolarHBondContact O-N 3.34Å
134M85.3Confident82.1Confident85 Ų8562.4 Ų62.442%0.41931%0.308SS..Hα-helixtrans-88.2-37.3-178.5-66.4-63.3-178.400113.1V130 I131 Q132 R138 L143V130-M134 HydrophobicContact CG1-CG 4.41Å; V130-M134 WeakPolarHBondContact O-CB 3.5Å; V130-M134 VanDerWaalsContact O-CG 3.25Å; V130-M134 WeakPolarHBondContact O-CG 3.28Å; V130-M134 PolarHBondContact O-N 3.3Å; I131-M134 PolarHBondContact O-N 3.38Å; Q132-M134 VanDerWaalsContact C-N 3.27Å; Q132-M134 PolarHBondContact O-N 3.34Å; M134-R138 WeakPolarHBondContact O-CD 3.47Å; M134-R138 PolarHBondContact O-NE 3.33Å; M134-L143 HydrophobicContact CB-CD1 4.38Å; M134-L143 HydrophobicContact CB-CD2 4.26Å; M134-L143 HydrophobicContact CG-CD1 4.1Å; M134-L143 HydrophobicContact CG-CD2 4.36Å
135C89.9Confident82.8Confident0 Ų056.7 Ų56.70%028%0.284CS..Hα-helixtrans-116.5-24.6-165.7-580000115.4L66 I74 I131 Q132 R138 C141L66-C135 HydrophobicContact CD1-CB 4.11Å; I74-C135 HydrophobicContact CG2-CB 4.44Å; I131-C135 HydrophobicContact CG2-CB 4.26Å; I131-C135 WeakPolarHBondContact O-CA 3.19Å; I131-C135 WeakPolarHBondContact O-CB 3.48Å; I131-C135 PolarHBondContact O-N 3.11Å; Q132-C135 PolarHBondContact O-N 2.79Å; C135-R138 WeakPolarHBondContact O-CB 3.03Å; C135-R138 PolarHBondContact O-N 2.9Å; C135-C141 WeakPolarHBondContact CA-SG 3.26Å; C135-C141 HydrophobicContact CB-CB 3.4Å; C135-C141 WeakPolarHBondContact CB-SG 3.4Å; C135-C141 WeakPolarHBondContact SG-CB 3.36Å; C135-C141 CovalentContact SG-SG 2.03Å; C135-C141 PolarHBondContact SG-SG 2.96Å
136E88Confident83Confident86 Ų8659.2 Ų59.240%0.40230%0.303SS..THydrogen-bonded Turntrans-66137.8-175.3-167.9163.6-163.900111.2I74 Q132 R138I74-E136 WeakPolarHBondContact O-CA 3.43Å; Q132-E136 WeakPolarHBondContact CG-OE2 3.46Å; Q132-E136 WeakPolarHBondContact O-CB 3.17Å; Q132-E136 PolarHBondContact O-N 2.86Å; E136-R138 PolarHBondContact O-N 3.33Å
137G85.7Confident82.9Confident51 Ų5160.6 Ų60.653%0.52631%0.307SS..THydrogen-bonded Turntrans77.5-8.8-175.400000115.1I74I74-G137 PolarHBondContact O-N 3.39Å
138R89.1Confident82.6Confident85 Ų8560.5 Ų60.532%0.32131%0.307SS..  trans-86.6152.4174.9-55.2-166.7-172-141.35.7111.5Y73 I74 M134 C135 E136 N140Y73-R138 WeakPolarHBondContact CA-O 3.47Å; I74-R138 WeakPolarHBondContact CB-O 3.43Å; I74-R138 WeakPolarHBondContact CD1-O 3.29Å; I74-R138 VanDerWaalsContact CG1-O 3.26Å; I74-R138 WeakPolarHBondContact CG1-O 3.18Å; I74-R138 PolarHBondContact N-O 2.81Å; M134-R138 WeakPolarHBondContact O-CD 3.47Å; M134-R138 PolarHBondContact O-NE 3.33Å; C135-R138 WeakPolarHBondContact O-CB 3.03Å; C135-R138 PolarHBondContact O-N 2.9Å; E136-R138 PolarHBondContact O-N 3.33Å; R138-N140 WeakPolarHBondContact CB-O 3.48Å
139K89.3Confident81.9Confident82 Ų8258.9 Ų58.936%0.35730%0.298SS..SBendtrans-75.3-42.7169.1-177.3-168.2167.6-170.90112.1C68 P69C68-K139 PolarHBondContact N-O 3.08Å; C68-K139 WeakPolarHBondContact O-CE 3.3Å; C68-K139 WeakPolarHBondContact O-CG 3.46Å; P69-K139 VanDerWaalsContact C-CE 3.49Å; P69-K139 WeakPolarHBondContact O-CE 3.42Å
140N90.7Very high80.5Confident88 Ų8859.3 Ų59.347%0.47131%0.31SS..EExtended strand (participates in β ladder)trans-123.1137.7178.6-62.3-3.1000108.1L66 H67 R138L66-N140 WeakPolarHBondContact O-CA 3.44Å; H67-N140 PolarHBondContact CE1-OD1 3.29Å; H67-N140 PolarHBondContact ND1-OD1 2.91Å; R138-N140 WeakPolarHBondContact CB-O 3.48Å
141C91.2Very high79.1Confident9 Ų965.2 Ų65.26%0.06134%0.341CS..EExtended strand (participates in β ladder)trans-134.8129169.5-168.80000109.8Q65 L66 I74 C135Q65-C141 WeakPolarHBondContact CA-O 3.4Å; L66-C141 HydrophobicContact CB-CB 4.24Å; L66-C141 PolarHBondContact N-O 3.07Å; L66-C141 PolarHBondContact O-N 2.97Å; I74-C141 HydrophobicContact CD1-CB 3.88Å; C135-C141 WeakPolarHBondContact CA-SG 3.26Å; C135-C141 HydrophobicContact CB-CB 3.4Å; C135-C141 WeakPolarHBondContact CB-SG 3.4Å; C135-C141 WeakPolarHBondContact SG-CB 3.36Å; C135-C141 CovalentContact SG-SG 2.03Å; C135-C141 PolarHBondContact SG-SG 2.96Å
142E89.1Confident77.6Confident125 Ų12567.8 Ų67.858%0.58435%0.354SS*.EExtended strand (participates in β ladder)trans-121.1127.9172.8-58-160.8157.400108.7L63 M64 Q65L63-E142 HydrophobicContact CD2-CB 4.14Å; L63-E142 HydrophobicContact CG-CB 4.49Å; M64-E142 WeakPolarHBondContact O-CA 3.47Å; Q65-E142 HydrophobicContact CG-CG 4.12Å; Q65-E142 PolarHBondContact NE2-OE1 3.24Å
143L85.2Confident76Confident7 Ų771.1 Ų71.14%0.03738%0.379CS..EExtended strand (participates in β ladder)trans-145128.2-174.4-167.563.9000110.4L63 M64 M134 Q147 L148L63-L143 VanDerWaalsContact CD1-C 3.49Å; L63-L143 WeakPolarHBondContact CD1-O 3.39Å; M64-L143 WeakPolarHBondContact CB-O 3.39Å; M64-L143 HydrophobicContact CE-CB 3.84Å; M64-L143 HydrophobicContact CE-CD2 3.9Å; M64-L143 PolarHBondContact N-O 3.48Å; M64-L143 PolarHBondContact O-N 3.38Å; M134-L143 HydrophobicContact CB-CD1 4.38Å; M134-L143 HydrophobicContact CB-CD2 4.26Å; M134-L143 HydrophobicContact CG-CD1 4.1Å; M134-L143 HydrophobicContact CG-CD2 4.36Å; L143-Q147 HydrophobicContact CD1-CB 4.09Å; L143-L148 HydrophobicContact CD2-CD1 4.16Å; L143-L148 HydrophobicContact CD2-CD2 3.43Å; L143-L148 VanDerWaalsContact CD2-CD2 3.43Å; L143-L148 HydrophobicContact CD2-CG 3.59Å; L143-L148 HydrophobicContact CG-CD2 4.45Å; L143-L148 HydrophobicContact CG-CG 4.12Å
144Q78.3Confident74.7Confident85 Ų8570.8 Ų70.840%0.39738%0.377SS..EExtended strand (participates in β ladder)trans-76.6138.6174.9-60.8179.50.200109.5L63 S146 Q147 L148L63-Q144 HydrophobicContact CD1-CB 4.31Å; L63-Q144 HydrophobicContact CD1-CG 3.55Å; Q144-S146 VanDerWaalsContact CB-OG 3.27Å; Q144-S146 WeakPolarHBondContact CB-OG 3.33Å; Q144-S146 PolarHBondContact O-N 3Å; Q144-S146 VanDerWaalsContact O-N 3.15Å; Q144-S146 PolarHBondContact OE1-OG 2.84Å; Q144-Q147 HydrophobicContact CB-CB 4.44Å; Q144-Q147 HydrophobicContact CB-CG 4.01Å; Q144-Q147 WeakPolarHBondContact O-CB 3.03Å; Q144-Q147 PolarHBondContact O-N 2.59Å; Q144-L148 PolarHBondContact O-N 3.46Å
145L73.7Confident73.5Confident4 Ų466.8 Ų66.82%0.02136%0.358CS..THydrogen-bonded Turntrans-60.3-25.9175.9-93.261.9000112.3V58 L60 M64 Q147 L148 F156 L162V58-L145 HydrophobicContact CB-CD1 4.22Å; V58-L145 HydrophobicContact CG1-CD1 3.66Å; V58-L145 HydrophobicContact CG1-CD2 4.19Å; L60-L145 HydrophobicContact CD2-CB 3.76Å; L60-L145 HydrophobicContact CD2-CD2 4.31Å; L60-L145 HydrophobicContact CG-CB 4.38Å; L60-L145 HydrophobicContact CG-CD2 4.04Å; M64-L145 HydrophobicContact CB-CD1 3.94Å; L145-Q147 VanDerWaalsContact C-N 3.35Å; L145-L148 HydrophobicContact CD1-CD1 4.38Å; L145-L148 HydrophobicContact CG-CD1 4.37Å; L145-L148 PolarHBondContact O-N 2.99Å; L145-F156 HydrophobicContact CB-CZ 4.16Å; L145-F156 HydrophobicContact CD2-CZ 4.48Å; L145-F156 HydrophobicContact CG-CZ 4.36Å; L145-F156 VanDerWaalsContact O-CE2 3.28Å; L145-F156 WeakPolarHBondContact O-CE2 3.39Å; L145-L162 HydrophobicContact CD1-CD2 4.4Å; L145-L162 HydrophobicContact CD2-CB 4.31Å; L145-L162 HydrophobicContact CG-CD2 4.42Å
146S67Low72.1Confident74 Ų7468.7 Ų68.752%0.51737%0.366SS..THydrogen-bonded Turntrans-62.6-34.7169.253.70000113.8Q144Q144-S146 VanDerWaalsContact CB-OG 3.27Å; Q144-S146 WeakPolarHBondContact CB-OG 3.33Å; Q144-S146 PolarHBondContact O-N 3Å; Q144-S146 VanDerWaalsContact O-N 3.15Å; Q144-S146 PolarHBondContact OE1-OG 2.84Å
147Q67.5Low70.7Confident100 Ų10068.8 Ų68.847%0.46737%0.366SS..THydrogen-bonded Turntrans-78-23.9179.7-67.5167.1-28.400112.4L143 Q144 L145 I149L143-Q147 HydrophobicContact CD1-CB 4.09Å; Q144-Q147 HydrophobicContact CB-CB 4.44Å; Q144-Q147 HydrophobicContact CB-CG 4.01Å; Q144-Q147 WeakPolarHBondContact O-CB 3.03Å; Q144-Q147 PolarHBondContact O-N 2.59Å; L145-Q147 VanDerWaalsContact C-N 3.35Å; Q147-I149 PolarHBondContact O-N 2.75Å
148L68.1Low69.2Low2 Ų273.8 Ų73.81%0.0138%0.381CS..THydrogen-bonded Turntrans-66.5-22.8175.2-81.7168.3000113.3I127 V130 I131 L143 Q144 L145 L162I127-L148 HydrophobicContact CG2-CD2 4.41Å; V130-L148 HydrophobicContact CB-CD2 4.04Å; V130-L148 HydrophobicContact CG1-CD2 3.83Å; I131-L148 HydrophobicContact CD1-CD2 4.32Å; I131-L148 HydrophobicContact CG1-CD2 3.55Å; L143-L148 HydrophobicContact CD2-CD1 4.16Å; L143-L148 HydrophobicContact CD2-CD2 3.43Å; L143-L148 VanDerWaalsContact CD2-CD2 3.43Å; L143-L148 HydrophobicContact CD2-CG 3.59Å; L143-L148 HydrophobicContact CG-CD2 4.45Å; L143-L148 HydrophobicContact CG-CG 4.12Å; Q144-L148 PolarHBondContact O-N 3.46Å; L145-L148 HydrophobicContact CD1-CD1 4.38Å; L145-L148 HydrophobicContact CG-CD1 4.37Å; L145-L148 PolarHBondContact O-N 2.99Å; L148-L162 HydrophobicContact CD1-CD2 3.5Å; L148-L162 VanDerWaalsContact CD1-CD2 3.5Å
149I62Low67.7Low14 Ų1475.5 Ų75.57%0.07240%0.397CS..  trans-132.281.1-172.8-52.4-162.6000111.3M81 L125 Q147 N151 L152 C155 F156M81-I149 HydrophobicContact CE-CD1 3.51Å; L125-I149 HydrophobicContact CD1-CD1 3.75Å; L125-I149 HydrophobicContact CD1-CG1 4.15Å; L125-I149 HydrophobicContact CD1-CG2 3.79Å; L125-I149 HydrophobicContact CD2-CB 4.45Å; L125-I149 HydrophobicContact CD2-CD1 3.94Å; L125-I149 HydrophobicContact CD2-CG1 3.7Å; L125-I149 HydrophobicContact CD2-CG2 4.5Å; L125-I149 HydrophobicContact CG-CD1 4.48Å; Q147-I149 PolarHBondContact O-N 2.75Å; I149-N151 PolarHBondContact O-N 3.11Å; I149-L152 HydrophobicContact CG2-CB 3.68Å; I149-C155 HydrophobicContact CD1-CB 4.33Å; I149-F156 HydrophobicContact CB-CD2 4.38Å; I149-F156 HydrophobicContact CB-CE2 3.94Å; I149-F156 HydrophobicContact CD1-CD2 3.72Å; I149-F156 HydrophobicContact CD1-CE1 4.19Å; I149-F156 HydrophobicContact CD1-CE2 3.21Å; I149-F156 HydrophobicContact CD1-CG 4.4Å; I149-F156 HydrophobicContact CD1-CZ 3.49Å; I149-F156 VanDerWaalsContact CD1-CZ 3.49Å; I149-F156 HydrophobicContact CG1-CD2 4.24Å; I149-F156 HydrophobicContact CG1-CE2 3.49Å; I149-F156 VanDerWaalsContact CG1-CE2 3.49Å; I149-F156 HydrophobicContact CG1-CZ 3.99Å
150P53Low66.6Low97 Ų9771.6 Ų71.663%0.6338%0.38SS*.THydrogen-bonded Turntrans-64.9118.5161.827.7-31.7000109.2
151N51.4Low65.8Low160 Ų16067.6 Ų67.686%0.85636%0.359SS*.THydrogen-bonded Turntrans75.216166.5-54.3-30.1000120I149I149-N151 PolarHBondContact O-N 3.11Å
152L52.2Low65.3Low53 Ų5367.2 Ų67.228%0.27736%0.356SS..  trans-121.776.7166.6-85.392.4000113.7L125 I149 Q154 C155L125-L152 HydrophobicContact CD1-CB 4.12Å; L125-L152 HydrophobicContact CD1-CD2 4.36Å; I149-L152 HydrophobicContact CG2-CB 3.68Å; L152-Q154 PolarHBondContact O-N 2.81Å; L152-Q154 VanDerWaalsContact O-N 3.16Å; L152-C155 HydrophobicContact CB-CB 4.42Å; L152-C155 PolarHBondContact O-N 2.79Å
153T55.4Low65Low132 Ų13262.1 Ų62.181%0.8133%0.333SS*.THydrogen-bonded Turntrans-58.7-18.7163.448.10000113.3C155T153-C155 VanDerWaalsContact C-N 3.27Å; T153-C155 PolarHBondContact O-N 2.82Å
154Q56.7Low65.1Low148 Ų14861.8 Ų61.869%0.69233%0.331SS*.THydrogen-bonded Turntrans-71.8-14.3176.3-69179.8-11.700114.5L152L152-Q154 PolarHBondContact O-N 2.81Å; L152-Q154 VanDerWaalsContact O-N 3.16Å
155C60.6Low65.6Low1 Ų159.8 Ų59.81%0.00732%0.321CS..SBendtrans-99.2-15-178.5-70.20000114.3M81 H83 C121 L125 I149 L152 T153 S160M81-C155 HydrophobicContact CE-CB 4.28Å; H83-C155 PolarHBondContact CE1-O 3.41Å; H83-C155 PolarHBondContact NE2-O 3.22Å; C121-C155 HydrophobicContact CB-CB 3.72Å; C121-C155 WeakPolarHBondContact CB-SG 3.18Å; C121-C155 WeakPolarHBondContact SG-CA 3.5Å; C121-C155 WeakPolarHBondContact SG-CB 3.12Å; C121-C155 CovalentContact SG-SG 2.03Å; C121-C155 PolarHBondContact SG-SG 3.06Å; L125-C155 HydrophobicContact CD1-CB 4.41Å; I149-C155 HydrophobicContact CD1-CB 4.33Å; L152-C155 HydrophobicContact CB-CB 4.42Å; L152-C155 PolarHBondContact O-N 2.79Å; T153-C155 VanDerWaalsContact C-N 3.27Å; T153-C155 PolarHBondContact O-N 2.82Å; C155-S160 PolarHBondContact O-OG 2.86Å
156F59.4Low66.3Low40 Ų4060.5 Ų60.518%0.17532%0.323CS..  trans-114.191.4175.6-74.1-48.9000109.3L60 M81 L145 I149L60-F156 HydrophobicContact CD1-CB 3.84Å; L60-F156 HydrophobicContact CD1-CD1 3.62Å; L60-F156 HydrophobicContact CD1-CD2 4.34Å; L60-F156 HydrophobicContact CD1-CE1 4.14Å; L60-F156 HydrophobicContact CD1-CG 3.72Å; M81-F156 HydrophobicContact CE-CD1 3.89Å; M81-F156 HydrophobicContact CE-CE1 3.48Å; M81-F156 VanDerWaalsContact CE-CE1 3.48Å; M81-F156 HydrophobicContact CE-CZ 3.94Å; M81-F156 HydrophobicContact SD-CD1 3.92Å; M81-F156 HydrophobicContact SD-CE1 3.92Å; L145-F156 HydrophobicContact CB-CZ 4.16Å; L145-F156 HydrophobicContact CD2-CZ 4.48Å; L145-F156 HydrophobicContact CG-CZ 4.36Å; L145-F156 VanDerWaalsContact O-CE2 3.28Å; L145-F156 WeakPolarHBondContact O-CE2 3.39Å; I149-F156 HydrophobicContact CB-CD2 4.38Å; I149-F156 HydrophobicContact CB-CE2 3.94Å; I149-F156 HydrophobicContact CD1-CD2 3.72Å; I149-F156 HydrophobicContact CD1-CE1 4.19Å; I149-F156 HydrophobicContact CD1-CE2 3.21Å; I149-F156 HydrophobicContact CD1-CG 4.4Å; I149-F156 HydrophobicContact CD1-CZ 3.49Å; I149-F156 VanDerWaalsContact CD1-CZ 3.49Å; I149-F156 HydrophobicContact CG1-CD2 4.24Å; I149-F156 HydrophobicContact CG1-CE2 3.49Å; I149-F156 VanDerWaalsContact CG1-CE2 3.49Å; I149-F156 HydrophobicContact CG1-CZ 3.99Å
157E58.6Low67.5Low87 Ų8757.1 Ų57.141%0.40730%0.3SS..  trans-73.9160.6153.9-67-163.6143.400109.1N114 N159 S160N114-E157 PolarHBondContact ND2-OE2 2.93Å; E157-N159 PolarHBondContact O-N 2.8Å; E157-S160 PolarHBondContact N-OG 3.01Å; E157-S160 WeakPolarHBondContact O-CB 3.25Å; E157-S160 PolarHBondContact O-N 3.18Å; E157-S160 PolarHBondContact O-OG 3.31Å
158D54.1Low68.5Low156 Ų15652.5 Ų52.583%0.83428%0.278SS*.THydrogen-bonded Turntrans-59.50.9-174.7-56.8-46.4000116
159N58.8Low69.5Low121 Ų12152.7 Ų52.765%0.64728%0.279SS*.THydrogen-bonded Turntrans-124.113178-57.9-81.3000113E157E157-N159 PolarHBondContact O-N 2.8Å
160S65Low70.6Confident1 Ų152.6 Ų52.61%0.00728%0.28CS..  trans-72.2132.4176.2-73.50000111.6H83 C155 E157H83-S160 PolarHBondContact CE1-OG 3.36Å; H83-S160 PolarHBondContact ND1-OG 2.98Å; H83-S160 VanDerWaalsContact ND1-OG 3.12Å; C155-S160 PolarHBondContact O-OG 2.86Å; E157-S160 PolarHBondContact N-OG 3.01Å; E157-S160 WeakPolarHBondContact O-CB 3.25Å; E157-S160 PolarHBondContact O-N 3.18Å; E157-S160 PolarHBondContact O-OG 3.31Å
161S74.7Confident72Confident3 Ų350.8 Ų50.82%0.02127%0.265CS..EExtended strand (participates in β ladder)trans-122.3148.417860.90000109.9V58 C59 M81 F82V58-S161 CarbonylContact O-C 3.53Å; V58-S161 WeakPolarHBondContact O-CA 3.42Å; C59-S161 VanDerWaalsContact SG-CB 3.56Å; M81-S161 CarbonylContact C-O 3.57Å; M81-S161 WeakPolarHBondContact CA-O 2.99Å; M81-S161 WeakPolarHBondContact CG-O 3.34Å; F82-S161 PolarHBondContact N-O 2.88Å; F82-S161 PolarHBondContact O-N 3.24Å; F82-S161 PolarHBondContact O-OG 2.83Å
162L80.6Confident73.2Confident2 Ų246.9 Ų46.91%0.0124%0.243CC..EExtended strand (participates in β ladder)trans-116.6118179.9176.667.5000108.8L57 V58 M64 I127 I131 L145 L148 V164L57-L162 WeakPolarHBondContact CA-O 3.38Å; V58-L162 PolarHBondContact N-O 2.76Å; V58-L162 PolarHBondContact O-N 3.3Å; M64-L162 HydrophobicContact SD-CD2 4.22Å; I127-L162 HydrophobicContact CG2-CD1 3.83Å; I131-L162 HydrophobicContact CD1-CD2 4.34Å; L145-L162 HydrophobicContact CD1-CD2 4.4Å; L145-L162 HydrophobicContact CD2-CB 4.31Å; L145-L162 HydrophobicContact CG-CD2 4.42Å; L148-L162 HydrophobicContact CD1-CD2 3.5Å; L148-L162 VanDerWaalsContact CD1-CD2 3.5Å; L162-V164 HydrophobicContact CD1-CG2 4.44Å; L162-V164 HydrophobicContact CD2-CG2 3.86Å; L162-V164 HydrophobicContact CG-CG2 3.77Å
163L83.8Confident74.3Confident18 Ų1851.3 Ų51.39%0.09427%0.267CS..EExtended strand (participates in β ladder)trans-92.2123.7170.2-176.766.8000108.7L56 L57 A79 E80 F82 P91L56-L163 WeakPolarHBondContact O-CA 3.39Å; L57-L163 HydrophobicContact CB-CD1 4.39Å; L57-L163 HydrophobicContact CD1-CB 4.22Å; L57-L163 HydrophobicContact CD1-CD1 4.41Å; A79-L163 CarbonylContact C-O 3.59Å; A79-L163 VanDerWaalsContact CA-O 3.31Å; A79-L163 WeakPolarHBondContact CA-O 3.18Å; E80-L163 PolarHBondContact N-O 2.95Å; E80-L163 PolarHBondContact O-N 3.01Å; F82-L163 HydrophobicContact CD2-CB 4.01Å; F82-L163 HydrophobicContact CE2-CB 3.72Å; F82-L163 HydrophobicContact CE2-CD2 3.88Å; F82-L163 HydrophobicContact CE2-CG 4.47Å; F82-L163 HydrophobicContact CZ-CD2 4.48Å; P91-L163 HydrophobicContact CB-CD1 3.97Å
164V86.4Confident75.4Confident0 Ų046.5 Ų46.50%024%0.239CC..EExtended strand (participates in β ladder)trans-120.1125.6175.3-174.30000109.1L56 M64 L66 I131 L162L56-V164 PolarHBondContact N-O 3.4Å; L56-V164 PolarHBondContact O-N 2.94Å; M64-V164 HydrophobicContact SD-CG2 3.82Å; L66-V164 HydrophobicContact CD2-CG1 4.45Å; I131-V164 HydrophobicContact CD1-CG1 4.44Å; I131-V164 HydrophobicContact CD1-CG2 3.92Å; L162-V164 HydrophobicContact CD1-CG2 4.44Å; L162-V164 HydrophobicContact CD2-CG2 3.86Å; L162-V164 HydrophobicContact CG-CG2 3.77Å
165K88.2Confident76.6Confident43 Ų4340.8 Ų40.819%0.18722%0.217CC..EExtended strand (participates in β ladder)trans-104.1126.3170.7-58-174.8-166.5159.30109.3T54 L77 E78T54-K165 WeakPolarHBondContact O-CA 3.18Å; L77-K165 HydrophobicContact CB-CB 4.39Å; L77-K165 PolarHBondContact N-O 3.25Å; E78-K165 HydrophobicContact CB-CB 4.26Å; E78-K165 HydrophobicContact CB-CD 4.28Å; E78-K165 HydrophobicContact CB-CG 4.43Å; E78-K165 PolarHBondContact N-O 2.99Å; E78-K165 PolarHBondContact O-N 3.47Å; E78-K165 WeakPolarHBondContact OE2-CD 3.47Å; E78-K165 WeakPolarHBondContact OE2-CE 2.98Å; E78-K165 IonicContact OE2-NZ 2.77Å; E78-K165 PolarHBondContact OE2-NZ 3.08Å
166Y90Very high77.8Confident18 Ų1844.5 Ų44.57%0.07124%0.237CC..EExtended strand (participates in β ladder)trans-137.2160.9178.274-78.1000111.7T54 L66 H67 I74 R75T54-Y166 HydrophobicContact CG2-CD1 4.37Å; T54-Y166 HydrophobicContact CG2-CE1 3.57Å; T54-Y166 PolarHBondContact N-O 2.83Å; T54-Y166 PolarHBondContact O-N 3.1Å; L66-Y166 HydrophobicContact CD2-CD1 3.74Å; L66-Y166 HydrophobicContact CD2-CE1 3.71Å; L66-Y166 HydrophobicContact CD2-CG 4.31Å; H67-Y166 PolarHBondContact O-OH 3.08Å; I74-Y166 HydrophobicContact CG2-CD2 4.21Å; R75-Y166 CarbonylContact O-C 3.57Å; R75-Y166 VanDerWaalsContact O-CA 3.27Å; R75-Y166 WeakPolarHBondContact O-CA 3.48Å; R75-Y166 WeakPolarHBondContact O-CB 3Å
167Q90.3Very high79Confident4 Ų445.6 Ų45.62%0.01924%0.241CC..EExtended strand (participates in β ladder)trans-121.7147.7170.3-75.7178.3-43.900109.1S48 F51 Q53 R75 L77 L169S48-Q167 PolarHBondContact O-NE2 3.48Å; F51-Q167 PolarHBondContact O-NE2 3.45Å; Q53-Q167 HydrophobicContact CB-CG 4.4Å; Q53-Q167 HydrophobicContact CG-CG 3.79Å; R75-Q167 PolarHBondContact N-O 2.94Å; R75-Q167 PolarHBondContact O-N 3.23Å; L77-Q167 HydrophobicContact CD1-CG 3.78Å; L77-Q167 HydrophobicContact CG-CG 4.35Å; Q167-L169 HydrophobicContact CB-CD2 4.4Å
168C90.1Very high80.2Confident3 Ų344.5 Ų44.52%0.0224%0.236CC..EExtended strand (participates in β ladder)trans-93.7117.9163.7-64.90000108.4C68 M72 Y73 L290C68-C168 WeakPolarHBondContact CA-SG 3.43Å; C68-C168 HydrophobicContact CB-CB 3.79Å; C68-C168 WeakPolarHBondContact CB-SG 3.04Å; C68-C168 WeakPolarHBondContact SG-CA 3.39Å; C68-C168 WeakPolarHBondContact SG-CB 2.95Å; C68-C168 CovalentContact SG-SG 2.04Å; C68-C168 PolarHBondContact SG-SG 2.84Å; M72-C168 HydrophobicContact CB-CB 4.32Å; M72-C168 HydrophobicContact CE-CB 4.19Å; M72-C168 VanDerWaalsContact CE-O 3.28Å; M72-C168 WeakPolarHBondContact CE-O 3.1Å; M72-C168 HydrophobicContact SD-CB 4.48Å; Y73-C168 WeakPolarHBondContact O-CA 3.3Å; C168-L290 HydrophobicContact CB-CD1 3.89Å; C168-L290 HydrophobicContact CB-CD2 4.44Å
169L88.2Confident81.7Confident5 Ų537.7 Ų37.73%0.02620%0.202CC..EExtended strand (participates in β ladder)trans-108.3145.8176.3-63.4-175.5000110.3F51 M72 Y73 R75 Q167F51-L169 HydrophobicContact CB-CD2 3.93Å; F51-L169 HydrophobicContact CD2-CD2 3.49Å; F51-L169 VanDerWaalsContact CD2-CD2 3.49Å; F51-L169 HydrophobicContact CE2-CD2 4.26Å; F51-L169 HydrophobicContact CG-CD2 3.84Å; M72-L169 CarbonylContact C-O 3.58Å; M72-L169 WeakPolarHBondContact CA-O 3.49Å; M72-L169 WeakPolarHBondContact CB-O 3.29Å; Y73-L169 HydrophobicContact CD1-CB 4.39Å; Y73-L169 VanDerWaalsContact CD1-O 3.3Å; Y73-L169 WeakPolarHBondContact CD1-O 3.43Å; Y73-L169 HydrophobicContact CE1-CB 3.84Å; Y73-L169 HydrophobicContact CE2-CB 4.13Å; Y73-L169 HydrophobicContact CE2-CD1 4.38Å; Y73-L169 PolarHBondContact N-O 2.8Å; Y73-L169 PolarHBondContact O-N 2.95Å; R75-L169 HydrophobicContact CB-CD1 4.04Å; R75-L169 HydrophobicContact CB-CG 4.35Å; R75-L169 VanDerWaalsContact CD-CD1 3.46Å; R75-L169 HydrophobicContact CG-CD1 4.42Å; Q167-L169 HydrophobicContact CB-CD2 4.4Å
170P85.9Confident82.9Confident13 Ų1332 Ų328%0.08417%0.171CC..EExtended strand (participates in β ladder)trans-68.4137.7177.631.1-37000110.7F51 Y73 L202 V284 V286F51-P170 HydrophobicContact CE1-CG 4.39Å; F51-P170 HydrophobicContact CE2-CG 4.19Å; F51-P170 VanDerWaalsContact CZ-CD 3.45Å; F51-P170 HydrophobicContact CZ-CG 3.72Å; Y73-P170 WeakPolarHBondContact CE1-O 3.14Å; P170-L202 HydrophobicContact CG-CD2 4.4Å; P170-V284 HydrophobicContact CB-CB 4.18Å; P170-V284 HydrophobicContact CB-CG1 3.9Å; P170-V284 HydrophobicContact CB-CG2 4.08Å; P170-V284 HydrophobicContact CG-CG1 4.29Å; P170-V284 HydrophobicContact CG-CG2 4.02Å; P170-V286 HydrophobicContact CB-CG1 4.41Å
171D81.9Confident83.9Confident59 Ų5932.3 Ų32.332%0.31617%0.173SC..  trans-64.4135.1167.5-179.26.2000109.3H71 N173 S174H71-D171 PolarHBondContact O-N 2.87Å; D171-N173 VanDerWaalsContact CG-ND2 3.31Å; D171-N173 PolarHBondContact O-N 3.38Å; D171-N173 PolarHBondContact OD1-N 3.09Å; D171-N173 VanDerWaalsContact OD1-N 3.1Å; D171-N173 PolarHBondContact OD1-ND2 3.32Å; D171-N173 WeakPolarHBondContact OD2-CB 3.24Å; D171-N173 PolarHBondContact OD2-ND2 3.47Å; D171-S174 WeakPolarHBondContact O-CA 3.25Å; D171-S174 WeakPolarHBondContact O-CB 3.41Å; D171-S174 PolarHBondContact O-N 2.99Å; D171-S174 PolarHBondContact O-OG 3Å
172L76.4Confident84.2Confident78 Ų7833 Ų3341%0.40818%0.178SC..G310 helixtrans-59.6-27.5176.5-68.2170.9000112.1L42 M45 S174 A175L42-L172 HydrophobicContact CD2-CD1 3.55Å; L42-L172 HydrophobicContact CG-CD1 4.04Å; M45-L172 HydrophobicContact SD-CD2 3.85Å; L172-S174 PolarHBondContact O-N 2.9Å; L172-A175 VanDerWaalsContact O-CB 3.32Å; L172-A175 WeakPolarHBondContact O-CB 3.39Å; L172-A175 PolarHBondContact O-N 2.87Å; L172-A175 VanDerWaalsContact O-N 3.13Å
173N76.1Confident84Confident146 Ų14637.4 Ų37.478%0.78120%0.201SC*.G310 helixtrans-67.3-13.8173.4-54.9-57000113.4D171D171-N173 VanDerWaalsContact CG-ND2 3.31Å; D171-N173 PolarHBondContact O-N 3.38Å; D171-N173 PolarHBondContact OD1-N 3.09Å; D171-N173 VanDerWaalsContact OD1-N 3.1Å; D171-N173 PolarHBondContact OD1-ND2 3.32Å; D171-N173 WeakPolarHBondContact OD2-CB 3.24Å; D171-N173 PolarHBondContact OD2-ND2 3.47Å
174S78.2Confident83.9Confident30 Ų3038.9 Ų38.921%0.2121%0.211CC..G310 helixtrans-96.4-3.5174.976.60000113.8D171 L172D171-S174 WeakPolarHBondContact O-CA 3.25Å; D171-S174 WeakPolarHBondContact O-CB 3.41Å; D171-S174 PolarHBondContact O-N 2.99Å; D171-S174 PolarHBondContact O-OG 3Å; L172-S174 PolarHBondContact O-N 2.9Å
175A82.2Confident83.7Confident29 Ų2945.2 Ų45.224%0.2424%0.236CC..  trans-72.7129176.400000110.8L172 L202 V282 Y283 V284L172-A175 VanDerWaalsContact O-CB 3.32Å; L172-A175 WeakPolarHBondContact O-CB 3.39Å; L172-A175 PolarHBondContact O-N 2.87Å; L172-A175 VanDerWaalsContact O-N 3.13Å; A175-L202 HydrophobicContact CB-CD1 4.01Å; A175-V282 HydrophobicContact CB-CG1 3.83Å; A175-Y283 WeakPolarHBondContact CA-O 3.36Å; A175-V284 HydrophobicContact CB-CG1 3.93Å
176L84.3Confident83.5Confident79 Ų7945.5 Ų45.541%0.41424%0.238SC..EExtended strand (participates in β ladder)trans-94.8132.1176.4-62.9174.4000108.9V282 Y283L176-V282 WeakPolarHBondContact O-CA 3.18Å; L176-Y283 HydrophobicContact CB-CD1 4.16Å; L176-Y283 HydrophobicContact CB-CD2 4.45Å; L176-Y283 HydrophobicContact CB-CE1 3.65Å; L176-Y283 HydrophobicContact CB-CE2 4.01Å; L176-Y283 HydrophobicContact CD1-CE2 3.67Å; L176-Y283 HydrophobicContact CG-CE2 4.41Å; L176-Y283 PolarHBondContact N-O 2.98Å; L176-Y283 WeakPolarHBondContact O-CD1 3.4Å; L176-Y283 PolarHBondContact O-N 2.91Å
177F84.6Confident83.3Confident62 Ų6248.5 Ų48.527%0.27225%0.253SS..EExtended strand (participates in β ladder)trans-106.9130.9176.5174.3-89.1000109.9A179 I210 F213 S280 L281 V282F177-A179 HydrophobicContact CE1-CB 4.1Å; F177-I210 HydrophobicContact CE1-CG2 4.36Å; F177-I210 HydrophobicContact CZ-CG2 3.79Å; F177-F213 AromaticContact CD2-CD2 3.9Å; F177-F213 HydrophobicContact CD2-CD2 3.9Å; F177-F213 HydrophobicContact CD2-CE2 4.3Å; F177-F213 AromaticContact CE2-CD2 3.77Å; F177-F213 HydrophobicContact CE2-CD2 3.77Å; F177-F213 HydrophobicContact CE2-CE2 4.09Å; F177-F213 HydrophobicContact CG-CD2 4.43Å; F177-F213 HydrophobicContact CZ-CD2 4.19Å; F177-S280 WeakPolarHBondContact CE2-OG 3.33Å; F177-L281 CarbonylContact C-O 3.38Å; F177-L281 WeakPolarHBondContact CA-O 3.36Å; F177-V282 HydrophobicContact CD2-CG2 3.91Å
178E84.4Confident83.2Confident65 Ų6548.5 Ų48.530%0.30425%0.253SS..EExtended strand (participates in β ladder)trans-128.5135.1176-68.5-72-176.800111M186 L281 Y283E178-M186 HydrophobicContact CB-SD 3.9Å; E178-M186 HydrophobicContact CG-SD 3.94Å; E178-M186 WeakPolarHBondContact OE2-CE 3.19Å; E178-L281 HydrophobicContact CB-CB 4.48Å; E178-L281 PolarHBondContact N-O 2.79Å; E178-L281 PolarHBondContact O-N 2.88Å; E178-Y283 HydrophobicContact CG-CE1 3.7Å
179A84.7Confident83.1Confident13 Ų1352.3 Ų52.311%0.10727%0.27CS..EExtended strand (participates in β ladder)trans-106.999.9175.200000109.7F177 I210F177-A179 HydrophobicContact CE1-CB 4.1Å; A179-I210 HydrophobicContact CB-CD1 4.13Å; A179-I210 HydrophobicContact CB-CG2 3.88Å
180I84.8Confident82.9Confident0 Ų052.9 Ų52.90%027%0.273CS..EExtended strand (participates in β ladder)trans-96.7102.7-177.9-52.9167.7000108.3M186 V259 P261 L279 L281I180-M186 HydrophobicContact CD1-CB 3.86Å; I180-M186 HydrophobicContact CD1-CG 4.43Å; I180-M186 HydrophobicContact CD1-SD 4.01Å; I180-M186 HydrophobicContact CG1-CB 3.82Å; I180-M186 HydrophobicContact CG1-CE 3.96Å; I180-M186 HydrophobicContact CG1-CG 4.34Å; I180-M186 HydrophobicContact CG1-SD 3.63Å; I180-M186 HydrophobicContact CG2-CB 4.07Å; I180-V259 HydrophobicContact CD1-CB 4.16Å; I180-V259 HydrophobicContact CD1-CG1 4.33Å; I180-P261 HydrophobicContact CB-CG 4.41Å; I180-P261 HydrophobicContact CG2-CG 3.87Å; I180-L279 HydrophobicContact CB-CB 4.19Å; I180-L279 HydrophobicContact CD1-CD2 3.98Å; I180-L279 HydrophobicContact CD1-CG 4.43Å; I180-L279 PolarHBondContact N-O 3.02Å; I180-L279 PolarHBondContact O-N 2.81Å; I180-L281 HydrophobicContact CD1-CD2 4.3Å
181C85.2Confident82.1Confident8 Ų859.4 Ų59.45%0.05431%0.308CS..  trans-64.8163.2-178.1-48.20000112.6T184 C221C181-T184 HydrophobicContact CB-CG2 3.98Å; C181-T184 PolarHBondContact N-OG1 3.02Å; C181-T184 PolarHBondContact O-N 3.25Å; C181-T184 PolarHBondContact O-OG1 2.86Å; C181-C221 WeakPolarHBondContact CA-SG 3.32Å; C181-C221 HydrophobicContact CB-CB 3.79Å; C181-C221 WeakPolarHBondContact CB-SG 3.21Å; C181-C221 WeakPolarHBondContact SG-CA 3.19Å; C181-C221 WeakPolarHBondContact SG-CB 3.15Å; C181-C221 CovalentContact SG-SG 2.05Å; C181-C221 PolarHBondContact SG-SG 2.63Å
182T81.5Confident81.1Confident19 Ų1959.5 Ų59.512%0.11731%0.31CS..THydrogen-bonded Turntrans-67.6151176.1-168.80000109.2T184 V224 N262 K276 H278T182-T184 PolarHBondContact O-N 3.33Å; T182-T184 VanDerWaalsContact O-N 3.07Å; T182-V224 HydrophobicContact CG2-CG2 3.94Å; T182-N262 PolarHBondContact OG1-OD1 2.84Å; T182-K276 HydrophobicContact CG2-CB 4.29Å; T182-K276 HydrophobicContact CG2-CD 4.25Å; T182-K276 WeakPolarHBondContact OG1-CB 3.31Å; T182-H278 PolarHBondContact N-ND1 3.12Å
183D77.5Confident80.1Confident94 Ų9465.3 Ų65.350%0.50334%0.336SS..THydrogen-bonded Turntrans623.4-173.1-50.3-49.6000115.8N262 K276D183-N262 WeakPolarHBondContact CA-ND2 3.4Å; D183-N262 PolarHBondContact N-OD1 3.01Å; D183-N262 PolarHBondContact OD1-ND2 2.83Å; D183-K276 WeakPolarHBondContact OD1-CE 3.18Å; D183-K276 IonicContact OD1-NZ 3.13Å; D183-K276 PolarHBondContact OD1-NZ 2.76Å; D183-K276 IonicContact OD2-NZ 2.75Å; D183-K276 PolarHBondContact OD2-NZ 2.67Å
184T81.5Confident79.1Confident49 Ų4969.9 Ų69.930%0.30134%0.342SS..  trans-98.5156.817076.90000111.9C181 T182 N260 P261C181-T184 HydrophobicContact CB-CG2 3.98Å; C181-T184 PolarHBondContact N-OG1 3.02Å; C181-T184 PolarHBondContact O-N 3.25Å; C181-T184 PolarHBondContact O-OG1 2.86Å; T182-T184 PolarHBondContact O-N 3.33Å; T182-T184 VanDerWaalsContact O-N 3.07Å; T184-N260 PolarHBondContact O-OD1 3.02Å; T184-P261 WeakPolarHBondContact O-CD 3.46Å
185Y80.8Confident78.3Confident133 Ų13371 Ų7152%0.52235%0.35SS..  trans-117.2135.4171.1164.6-84.5000107.3E187 S258 N260Y185-E187 HydrophobicContact CE1-CB 4.07Å; Y185-S258 WeakPolarHBondContact OH-CB 3.44Å; Y185-S258 PolarHBondContact OH-OG 2.82Å; Y185-N260 HydrophobicContact CD2-CB 4.25Å
186M84.7Confident77.7Confident49 Ų4973.5 Ų73.524%0.24136%0.358CS..EExtended strand (participates in β ladder)trans-129.6139.1173.1-171.7-178.5-77.700109.8E178 I180 V259E178-M186 HydrophobicContact CB-SD 3.9Å; E178-M186 HydrophobicContact CG-SD 3.94Å; E178-M186 WeakPolarHBondContact OE2-CE 3.19Å; I180-M186 HydrophobicContact CD1-CB 3.86Å; I180-M186 HydrophobicContact CD1-CG 4.43Å; I180-M186 HydrophobicContact CD1-SD 4.01Å; I180-M186 HydrophobicContact CG1-CB 3.82Å; I180-M186 HydrophobicContact CG1-CE 3.96Å; I180-M186 HydrophobicContact CG1-CG 4.34Å; I180-M186 HydrophobicContact CG1-SD 3.63Å; I180-M186 HydrophobicContact CG2-CB 4.07Å; M186-V259 PolarHBondContact N-O 2.84Å; M186-V259 PolarHBondContact O-N 3.08Å; M186-V259 VanDerWaalsContact O-O 3.12Å
187E86.5Confident77.7Confident80 Ų8070.8 Ų70.837%0.37434%0.344SS..EExtended strand (participates in β ladder)trans-106.8103.8172-160.6-171.4165.700108.4Y185 K189Y185-E187 HydrophobicContact CE1-CB 4.07Å; E187-K189 VanDerWaalsContact CG-CE 3.46Å; E187-K189 WeakPolarHBondContact OE1-CE 3.46Å; E187-K189 IonicContact OE1-NZ 3.92Å; E187-K189 PolarHBondContact OE1-NZ 2.04Å; E187-K189 WeakPolarHBondContact OE2-CE 3.43Å; E187-K189 IonicContact OE2-NZ 2.67Å; E187-K189 PolarHBondContact OE2-NZ 3.33Å
188V87.1Confident77.7Confident4 Ų468 Ų682%0.02433%0.333CS..EExtended strand (participates in β ladder)trans-77131.1-178.5-172.30000108.3L199 S256 C257 V259 L281 Y283V188-L199 HydrophobicContact CG1-CD2 3.89Å; V188-S256 CarbonylContact O-C 3.51Å; V188-S256 WeakPolarHBondContact O-CA 3.46Å; V188-C257 PolarHBondContact N-O 3.26Å; V188-C257 PolarHBondContact O-N 3.41Å; V188-V259 HydrophobicContact CG2-CG2 4.22Å; V188-L281 HydrophobicContact CG1-CD2 4.5Å; V188-L281 HydrophobicContact CG2-CD2 3.71Å; V188-Y283 HydrophobicContact CG1-CD1 3.76Å; V188-Y283 HydrophobicContact CG1-CD2 3.93Å; V188-Y283 HydrophobicContact CG1-CE1 3.42Å; V188-Y283 VanDerWaalsContact CG1-CE1 3.42Å; V188-Y283 HydrophobicContact CG1-CE2 3.57Å; V188-Y283 HydrophobicContact CG1-CG 4Å
189K88Confident78Confident84 Ų8465 Ų6537%0.36532%0.318SS..EExtended strand (participates in β ladder)trans-142144.9-174.7-56.3-167.8-174.8-169.10113.3E187 N191E187-K189 VanDerWaalsContact CG-CE 3.46Å; E187-K189 WeakPolarHBondContact OE1-CE 3.46Å; E187-K189 IonicContact OE1-NZ 3.92Å; E187-K189 PolarHBondContact OE1-NZ 2.04Å; E187-K189 WeakPolarHBondContact OE2-CE 3.43Å; E187-K189 IonicContact OE2-NZ 2.67Å; E187-K189 PolarHBondContact OE2-NZ 3.33Å; K189-N191 PolarHBondContact O-N 3.39Å
190C85.2Confident78.2Confident16 Ų1664.3 Ų64.311%0.10831%0.313CS..  trans-83.592.4166.1-67.10000111.4T192 N197 L199 S255 C285C190-T192 PolarHBondContact O-N 3.08Å; C190-N197 HydrophobicContact CB-CB 3.85Å; C190-L199 WeakPolarHBondContact SG-CD2 3.36Å; C190-S255 PolarHBondContact N-O 3.01Å; C190-S255 VanDerWaalsContact N-O 3.08Å; C190-C285 WeakPolarHBondContact CA-SG 3.08Å; C190-C285 HydrophobicContact CB-CB 3.76Å; C190-C285 WeakPolarHBondContact CB-SG 3.35Å; C190-C285 WeakPolarHBondContact SG-CA 3.49Å; C190-C285 WeakPolarHBondContact SG-CB 3.48Å; C190-C285 CovalentContact SG-SG 2.04Å; C190-C285 PolarHBondContact SG-SG 2.03Å
191N69Low78.4Confident150 Ų15064.4 Ų64.480%0.80231%0.313SS*.  trans-76.982.3179.5-74.4-14.5000112.1K189K189-N191 PolarHBondContact O-N 3.39Å
192T60.9Low78.4Confident61 Ų6164.2 Ų64.237%0.37431%0.312SS..  trans-134106.6167.945.70000111.1C190 R194 S195 N197C190-T192 PolarHBondContact O-N 3.08Å; T192-R194 PolarHBondContact O-N 2.92Å; T192-S195 WeakPolarHBondContact CB-OG 3.37Å; T192-S195 PolarHBondContact O-N 3.23Å; T192-S195 PolarHBondContact OG1-O 3.16Å; T192-S195 PolarHBondContact OG1-OG 2.89Å; T192-S195 VanDerWaalsContact OG1-OG 3.12Å; T192-N197 PolarHBondContact OG1-ND2 3.16Å
193E55.5Low78.7Confident200 Ų20064 Ų6494%0.93531%0.31SS*.THydrogen-bonded Turntrans-60.4-14.1-176.8-62.4-175.6153.200115
194R54.4Low79.2Confident243 Ų24359.5 Ų59.592%0.91729%0.286SS*.THydrogen-bonded Turntrans-120.5-8-171-61.7-174.1-176.9-172.40.7115.3T192T192-R194 PolarHBondContact O-N 2.92Å
195S60.7Low79.5Confident53 Ų5359.5 Ų59.537%0.37128%0.282SS..SBendtrans-138129.4-178.850.50000110.1T192 N197T192-S195 WeakPolarHBondContact CB-OG 3.37Å; T192-S195 PolarHBondContact O-N 3.23Å; T192-S195 PolarHBondContact OG1-O 3.16Å; T192-S195 PolarHBondContact OG1-OG 2.89Å; T192-S195 VanDerWaalsContact OG1-OG 3.12Å; S195-N197 VanDerWaalsContact C-N 3.28Å; S195-N197 PolarHBondContact O-N 2.87Å; S195-N197 PolarHBondContact OG-ND2 3.14Å
196I70.8Confident79.7Confident81 Ų8153.3 Ų53.342%0.41526%0.258SS..  trans-73.389.7171.1-56.7175.9000106.6P288I196-P288 WeakPolarHBondContact O-CD 3.49Å
197N83.5Confident79.6Confident23 Ų2352.8 Ų52.812%0.12326%0.255CS..  trans-92.2145.7173.6-72-20000109.9C190 T192 S195 C285 V286C190-N197 HydrophobicContact CB-CB 3.85Å; T192-N197 PolarHBondContact OG1-ND2 3.16Å; S195-N197 VanDerWaalsContact C-N 3.28Å; S195-N197 PolarHBondContact O-N 2.87Å; S195-N197 PolarHBondContact OG-ND2 3.14Å; N197-C285 HydrophobicContact CB-CB 4.27Å; N197-V286 WeakPolarHBondContact CA-O 3.32Å
198A86.2Confident79.1Confident4 Ų450.7 Ų50.73%0.03324%0.244CC..EExtended strand (participates in β ladder)trans-109145.9176.100000110.5C285 V286 P288 I291A198-C285 WeakPolarHBondContact O-CA 3.45Å; A198-V286 PolarHBondContact N-O 3.28Å; A198-V286 PolarHBondContact O-N 3.21Å; A198-P288 HydrophobicContact CB-CB 4.13Å; A198-I291 HydrophobicContact CB-CD1 3.56Å
199L89Confident78.5Confident0 Ų054.7 Ų54.70%026%0.263CS..EExtended strand (participates in β ladder)trans-71.3140.2173.6-66.1164.1000109.8V188 C190 D252 G253 H254 C257 Y283 V284V188-L199 HydrophobicContact CG1-CD2 3.89Å; C190-L199 WeakPolarHBondContact SG-CD2 3.36Å; L199-D252 WeakPolarHBondContact O-CA 3.49Å; L199-G253 PolarHBondContact O-N 2.8Å; L199-H254 VanDerWaalsContact CB-O 3.29Å; L199-H254 WeakPolarHBondContact CB-O 3.27Å; L199-H254 VanDerWaalsContact CG-O 3.3Å; L199-H254 WeakPolarHBondContact CG-O 3.32Å; L199-H254 PolarHBondContact N-O 3.43Å; L199-C257 HydrophobicContact CD1-CB 3.8Å; L199-Y283 HydrophobicContact CD2-CD2 3.35Å; L199-Y283 HydrophobicContact CD2-CE2 3.58Å; L199-Y283 HydrophobicContact CD2-CG 4.29Å; L199-V284 WeakPolarHBondContact CA-O 3.34Å
200V88.8Confident77.8Confident0 Ų051 Ų510%025%0.247CC..EExtended strand (participates in β ladder)trans-131.3124.7161.8174.10000108.2V50 F51 L202 D252 Y283 V284 V286 I291V50-V200 HydrophobicContact CG1-CG1 3.89Å; V50-V200 HydrophobicContact CG1-CG2 4.22Å; F51-V200 HydrophobicContact CE1-CG2 4.42Å; F51-V200 HydrophobicContact CZ-CB 4.44Å; F51-V200 HydrophobicContact CZ-CG1 3.95Å; V200-L202 HydrophobicContact CG1-CD2 4.43Å; V200-D252 WeakPolarHBondContact CA-OD1 3.32Å; V200-Y283 CarbonylContact O-C 3.44Å; V200-Y283 VanDerWaalsContact O-CA 3.25Å; V200-Y283 WeakPolarHBondContact O-CA 3.31Å; V200-Y283 WeakPolarHBondContact O-CB 3.41Å; V200-V284 HydrophobicContact CB-CG2 3.91Å; V200-V284 HydrophobicContact CG1-CG2 4.46Å; V200-V284 PolarHBondContact N-O 3.25Å; V200-V284 PolarHBondContact O-N 3.25Å; V200-V286 HydrophobicContact CG2-CG2 3.75Å; V200-I291 HydrophobicContact CG2-CD1 3.69Å; V200-I291 HydrophobicContact CG2-CG1 4.18Å; V200-I291 HydrophobicContact CG2-CG2 4.41Å
201I88.8Confident76.8Confident1 Ų156.4 Ų56.41%0.00527%0.269CS..EExtended strand (participates in β ladder)trans-81.6118.1178.1-52.4-49000108.9R47 A204 T244 L247 C251 D252 L281R47-I201 WeakPolarHBondContact CD-O 3.46Å; R47-I201 PolarHBondContact NH1-O 3.16Å; I201-A204 HydrophobicContact CG2-CB 4.12Å; I201-T244 HydrophobicContact CG2-CG2 4.46Å; I201-L247 HydrophobicContact CG1-CB 4.45Å; I201-C251 HydrophobicContact CD1-CB 3.95Å; I201-C251 HydrophobicContact CG1-CB 3.83Å; I201-D252 PolarHBondContact N-OD1 3Å; I201-L281 HydrophobicContact CD1-CD1 4.17Å; I201-L281 HydrophobicContact CG2-CD1 3.8Å
202L86.1Confident76.3Confident5 Ų551.1 Ų51.13%0.02624%0.242CC..EExtended strand (participates in β ladder)trans-87.1-38.7178.2-63.7-174.6000112P170 A175 V200 V282 V284P170-L202 HydrophobicContact CG-CD2 4.4Å; A175-L202 HydrophobicContact CB-CD1 4.01Å; V200-L202 HydrophobicContact CG1-CD2 4.43Å; L202-V282 HydrophobicContact CB-CG1 4.2Å; L202-V282 HydrophobicContact CD1-CG1 4.37Å; L202-V282 PolarHBondContact N-O 3.28Å; L202-V284 HydrophobicContact CD1-CG1 3.61Å; L202-V284 HydrophobicContact CD1-CG2 4.36Å; L202-V284 HydrophobicContact CD2-CG2 4.07Å; L202-V284 HydrophobicContact CG-CG1 4.21Å; L202-V284 HydrophobicContact CG-CG2 4.13Å
203N87.9Confident76.1Confident14 Ų1456.7 Ų56.78%0.07526%0.262CS..EExtended strand (participates in β ladder)trans-158.2137.4179.8164.376.7000109.6M45 K205 V282M45-N203 HydrophobicContact CE-CB 4.33Å; N203-K205 WeakPolarHBondContact OD1-CE 3.49Å; N203-K205 PolarHBondContact OD1-NZ 2.78Å; N203-V282 HydrophobicContact CB-CB 4.28Å; N203-V282 PolarHBondContact N-O 3.17Å; N203-V282 PolarHBondContact O-N 2.87Å
204A87.8Confident75.9Confident0 Ų051.8 Ų51.80%024%0.242CC..EExtended strand (participates in β ladder)trans-142131.9172.900000111.6I201 I243 T244 L247 L279 S280 L281I201-A204 HydrophobicContact CG2-CB 4.12Å; A204-I243 HydrophobicContact CB-CG1 3.77Å; A204-I243 PolarHBondContact O-N 3.06Å; A204-T244 PolarHBondContact N-OG1 2.76Å; A204-T244 PolarHBondContact O-N 3.26Å; A204-T244 PolarHBondContact O-OG1 3.25Å; A204-L247 HydrophobicContact CB-CB 4.5Å; A204-L247 HydrophobicContact CB-CD1 3.82Å; A204-L279 HydrophobicContact CB-CD1 4.26Å; A204-S280 CarbonylContact C-O 2.84Å; A204-S280 WeakPolarHBondContact CA-O 3.5Å; A204-L281 HydrophobicContact CB-CD1 3.62Å
205K87.4Confident75.4Confident48 Ų4851.5 Ų51.521%0.20924%0.241CC..EExtended strand (participates in β ladder)trans-138.8135.5-175.9-67.6171.5179.4154.60111.1N203 E207 I241 L279 S280N203-K205 WeakPolarHBondContact OD1-CE 3.49Å; N203-K205 PolarHBondContact OD1-NZ 2.78Å; K205-E207 HydrophobicContact CB-CG 3.94Å; K205-I241 CarbonylContact C-O 3.51Å; K205-I241 VanDerWaalsContact CA-O 3.29Å; K205-I241 WeakPolarHBondContact CA-O 3.19Å; K205-L279 WeakPolarHBondContact O-CA 3.21Å; K205-L279 WeakPolarHBondContact O-CD1 3.48Å; K205-S280 PolarHBondContact N-O 2.8Å; K205-S280 PolarHBondContact O-N 2.82Å
206F85.7Confident74.4Confident4 Ų453.1 Ų53.12%0.01825%0.252CS..EExtended strand (participates in β ladder)trans-76132.5157.5-73.8-57.8000109.9T240 I241 I243 P261 I264 L266 I271 M277 H278 L279F206-T240 CarbonylContact O-C 3.59Å; F206-T240 WeakPolarHBondContact O-CA 3.29Å; F206-I241 HydrophobicContact CB-CB 4.24Å; F206-I241 PolarHBondContact N-O 3.36Å; F206-I241 PolarHBondContact O-N 2.99Å; F206-I243 HydrophobicContact CD2-CD1 3.92Å; F206-I243 HydrophobicContact CD2-CG2 3.47Å; F206-I243 VanDerWaalsContact CD2-CG2 3.47Å; F206-I243 HydrophobicContact CE1-CD1 4.26Å; F206-I243 HydrophobicContact CE2-CD1 3.53Å; F206-I243 HydrophobicContact CE2-CG2 3.69Å; F206-I243 HydrophobicContact CG-CD1 4.44Å; F206-I243 HydrophobicContact CG-CG2 4.46Å; F206-I243 HydrophobicContact CZ-CD1 3.73Å; F206-P261 HydrophobicContact CE1-CB 3.79Å; F206-P261 HydrophobicContact CE1-CG 4.48Å; F206-I264 HydrophobicContact CE1-CD1 4.38Å; F206-I264 HydrophobicContact CE2-CB 4.28Å; F206-I264 HydrophobicContact CE2-CG2 3.91Å; F206-I264 HydrophobicContact CZ-CB 3.89Å; F206-I264 HydrophobicContact CZ-CD1 3.67Å; F206-I264 HydrophobicContact CZ-CG1 4.35Å; F206-I264 HydrophobicContact CZ-CG2 4Å; F206-L266 HydrophobicContact CD2-CD1 4.29Å; F206-L266 HydrophobicContact CE2-CD1 4.27Å; F206-L266 HydrophobicContact CE2-CG 4.48Å; F206-I271 HydrophobicContact CD2-CD1 3.68Å; F206-I271 HydrophobicContact CD2-CG1 4.36Å; F206-I271 HydrophobicContact CE2-CD1 3.34Å; F206-I271 HydrophobicContact CE2-CG1 4.46Å; F206-I271 HydrophobicContact CZ-CD1 4.14Å; F206-M277 HydrophobicContact CB-CB 3.9Å; F206-M277 HydrophobicContact CB-CE 4.03Å; F206-M277 HydrophobicContact CB-SD 3.97Å; F206-M277 HydrophobicContact CD1-CB 4.23Å; F206-M277 HydrophobicContact CG-CB 4.33Å; F206-H278 CarbonylContact C-O 3.32Å; F206-H278 WeakPolarHBondContact CA-O 3.36Å; F206-H278 WeakPolarHBondContact CD1-O 3.11Å; F206-L279 HydrophobicContact CD1-CB 4.12Å; F206-L279 HydrophobicContact CE1-CB 3.98Å
207E81.7Confident73.4Confident37 Ų3751.9 Ų51.917%0.17325%0.251CS..EExtended strand (participates in β ladder)trans-137.1144.5-179-49.8-166.215200109.7K205 E209 I210 S239 T240 H278K205-E207 HydrophobicContact CB-CG 3.94Å; E207-E209 VanDerWaalsContact C-N 3.35Å; E207-I210 HydrophobicContact CB-CG1 4.04Å; E207-S239 WeakPolarHBondContact CA-O 3.5Å; E207-T240 HydrophobicContact CB-CG2 4.28Å; E207-T240 HydrophobicContact CG-CG2 3.83Å; E207-H278 PolarHBondContact N-O 3.2Å; E207-H278 PolarHBondContact O-N 3.39Å
208K75.8Confident71.5Confident36 Ų3657.8 Ų57.816%0.15729%0.288CS..SBendtrans-75.5-24.8178.7-66.4-169.9172.4-171.50114.1T226 C237 S239 M277K208-T226 PolarHBondContact NZ-OG1 3.22Å; K208-C237 WeakPolarHBondContact CE-SG 2.93Å; K208-S239 PolarHBondContact N-O 3.49Å; K208-S239 VanDerWaalsContact N-O 3.17Å; K208-M277 HydrophobicContact CG-CE 3.98Å
209E75.3Confident70.1Confident89 Ų8965 Ų6542%0.41632%0.315SS..SBendtrans-146.2114.7-178.6179.1-171.2-175.600104.8E207 K211 I223E207-E209 VanDerWaalsContact C-N 3.35Å; E209-K211 WeakPolarHBondContact OE1-CE 3.5Å; E209-K211 IonicContact OE1-NZ 2.81Å; E209-K211 PolarHBondContact OE1-NZ 2.93Å; E209-K211 IonicContact OE2-NZ 2.81Å; E209-I223 HydrophobicContact CG-CG1 4.45Å
210I72.9Confident68.9Low6 Ų671.9 Ų71.93%0.03135%0.348CS..PPolyproline II helixtrans-95.9120.8172.8-63.7175.1000106.7F177 A179 E207 H278 L279F177-I210 HydrophobicContact CE1-CG2 4.36Å; F177-I210 HydrophobicContact CZ-CG2 3.79Å; A179-I210 HydrophobicContact CB-CD1 4.13Å; A179-I210 HydrophobicContact CB-CG2 3.88Å; E207-I210 HydrophobicContact CB-CG1 4.04Å; I210-H278 HydrophobicContact CD1-CB 3.43Å; I210-H278 VanDerWaalsContact CD1-CB 3.43Å; I210-H278 HydrophobicContact CG1-CB 3.86Å; I210-L279 VanDerWaalsContact CD1-C 3.44Å; I210-L279 WeakPolarHBondContact CD1-O 3.34Å
211K65.6Low68.2Low130 Ų13072.3 Ų72.357%0.56535%0.35SS*.PPolyproline II helixtrans-90.9132.4170.7-63.6-170.1-179.5-165.80108.7E209 F213E209-K211 WeakPolarHBondContact OE1-CE 3.5Å; E209-K211 IonicContact OE1-NZ 2.81Å; E209-K211 PolarHBondContact OE1-NZ 2.93Å; E209-K211 IonicContact OE2-NZ 2.81Å; K211-F213 PolarHBondContact O-N 2.85Å
212P57.1Low67.4Low38 Ų3877 Ų7725%0.24738%0.38CS..PPolyproline II helixtrans-57.4131.9173.822-31.3000109.8D214 S217P212-D214 PolarHBondContact O-N 3.31Å; P212-S217 WeakPolarHBondContact CB-OG 3.02Å
213F56.8Low66.5Low178 Ų17882.6 Ų82.678%0.78141%0.409SS*.SBendtrans-62.4-26.7175.8-108-88.6000112.1F177 K211F177-F213 AromaticContact CD2-CD2 3.9Å; F177-F213 HydrophobicContact CD2-CD2 3.9Å; F177-F213 HydrophobicContact CD2-CE2 4.3Å; F177-F213 AromaticContact CE2-CD2 3.77Å; F177-F213 HydrophobicContact CE2-CD2 3.77Å; F177-F213 HydrophobicContact CE2-CE2 4.09Å; F177-F213 HydrophobicContact CG-CD2 4.43Å; F177-F213 HydrophobicContact CZ-CD2 4.19Å; K211-F213 PolarHBondContact O-N 2.85Å
214D52.2Low65.4Low97 Ų9782.7 Ų82.752%0.51941%0.41SS..SBendtrans-127.8127.1-178.2-159.8-0.2000110.3P212 S216 S217P212-D214 PolarHBondContact O-N 3.31Å; D214-S216 PolarHBondContact O-N 2.91Å; D214-S216 PolarHBondContact OD2-OG 2.65Å; D214-S217 PolarHBondContact O-N 3.22Å; D214-S217 PolarHBondContact O-OG 2.97Å
215R43.1Very low64.1Low238 Ų23887.3 Ų87.390%0.89844%0.441SS*.THydrogen-bonded Turntrans-63.6-12-175.7-70.8-175.8-179.81683.8113.4
216S39.5Very low62.6Low87 Ų8788.6 Ų88.661%0.60845%0.452SS*.THydrogen-bonded Turntrans-74.5-25.2174.460.20000113.3D214D214-S216 PolarHBondContact O-N 2.91Å; D214-S216 PolarHBondContact OD2-OG 2.65Å
217S50.1Low61.1Low55 Ų5595.7 Ų95.739%0.38549%0.486SS..  trans-83.8117-177.761.70000111.3P212 D214 Y219P212-S217 WeakPolarHBondContact CB-OG 3.02Å; D214-S217 PolarHBondContact O-N 3.22Å; D214-S217 PolarHBondContact O-OG 2.97Å; S217-Y219 PolarHBondContact O-N 2.87Å
218T43.6Very low59.6Low147 Ų147100 Ų10090%0.90251%0.508SS*.  trans-81.710.2-173.945.30000114.4
219Y56.3Low58.3Low156 Ų156100.5 Ų100.561%0.61252%0.516SS*.  trans-102.488.7-172.8-140.4-89.9000111.5S217S217-Y219 PolarHBondContact O-N 2.87Å
220E64.1Low56.8Low144 Ų144105 Ų10567%0.67354%0.54SS*.PPolyproline II helixtrans-93129.2166.4-88.7-175.6153.200110.2
221C74.7Confident55.6Low9 Ų9108.3 Ų108.36%0.06158%0.576CS.*PPolyproline II helixtrans-75.6138168.3-68.50000110.4C181 I223 H278C181-C221 WeakPolarHBondContact CA-SG 3.32Å; C181-C221 HydrophobicContact CB-CB 3.79Å; C181-C221 WeakPolarHBondContact CB-SG 3.21Å; C181-C221 WeakPolarHBondContact SG-CA 3.19Å; C181-C221 WeakPolarHBondContact SG-CB 3.15Å; C181-C221 CovalentContact SG-SG 2.05Å; C181-C221 PolarHBondContact SG-SG 2.63Å; C221-I223 PolarHBondContact O-N 3.46Å; C221-H278 HydrophobicContact CB-CB 4.45Å; C221-H278 WeakPolarHBondContact CB-CD2 3.41Å; C221-H278 WeakPolarHBondContact CB-NE2 3.08Å
222P72.5Confident54.8Low98 Ų98106.3 Ų106.364%0.63657%0.571SS**PPolyproline II helixtrans-69.1122.3-177.828-34.2000110.6V224 H278P222-V224 PolarHBondContact O-N 2.87Å; P222-V224 VanDerWaalsContact O-N 3.09Å; P222-H278 PolarHBondContact O-CE1 3.04Å; P222-H278 PolarHBondContact O-NE2 3.03Å
223I67.3Low54.4Low124 Ų124110 Ų11064%0.63660%0.598SS**  trans-44.6117.3-178-59.6170.8000110.4E209 C221E209-I223 HydrophobicContact CG-CG1 4.45Å; C221-I223 PolarHBondContact O-N 3.46Å
224V64.9Low54.2Low15 Ų15108.1 Ų108.19%0.09160%0.596CS.*  trans-70.7126.1179.5-167.60000109.5T182 P222 T226 K276 H278T182-V224 HydrophobicContact CG2-CG2 3.94Å; P222-V224 PolarHBondContact O-N 2.87Å; P222-V224 VanDerWaalsContact O-N 3.09Å; V224-T226 PolarHBondContact O-N 3.44Å; V224-T226 VanDerWaalsContact O-N 3.16Å; V224-K276 HydrophobicContact CG1-CB 3.6Å; V224-K276 WeakPolarHBondContact CG1-O 3.33Å; V224-H278 WeakPolarHBondContact CG2-CE1 3.42Å
225P60.1Low54.2Low98 Ų98107.3 Ų107.364%0.63659%0.592SS**  trans-59.4123.6171.324.8-32.7000109.1E227P225-E227 VanDerWaalsContact C-N 3.29Å; P225-E227 PolarHBondContact O-N 2.75Å
226T56Low55Low74 Ų74102.7 Ų102.745%0.45459%0.59SS.*  trans-72.290.2172.9-64.60000108.3K208 V224 I228K208-T226 PolarHBondContact NZ-OG1 3.22Å; V224-T226 PolarHBondContact O-N 3.44Å; V224-T226 VanDerWaalsContact O-N 3.16Å; T226-I228 VanDerWaalsContact C-N 3.3Å; T226-I228 HydrophobicContact CG2-CG1 4.2Å; T226-I228 PolarHBondContact O-N 3.28Å
227E53.7Low56.1Low154 Ų154100 Ų10072%0.7257%0.571SS**  trans-64.494.8162.6-70.4-173.7-169.900108P225 P229P225-E227 VanDerWaalsContact C-N 3.29Å; P225-E227 PolarHBondContact O-N 2.75Å; E227-P229 VanDerWaalsContact O-CD 3.27Å; E227-P229 WeakPolarHBondContact O-CD 3.26Å
228I50.4Low56.9Low126 Ų126101 Ų10165%0.64658%0.578SS**  trans-62.2120.2165.7-58.6173.4000106T226 I230T226-I228 VanDerWaalsContact C-N 3.3Å; T226-I228 HydrophobicContact CG2-CG1 4.2Å; T226-I228 PolarHBondContact O-N 3.28Å; I228-I230 PolarHBondContact O-N 2.73Å
229P49.2Very low58.3Low48 Ų4897.9 Ų97.931%0.31256%0.562SS.*  trans-60.8112.2175.5-21.833.9000109.2E227 G231 L232E227-P229 VanDerWaalsContact O-CD 3.27Å; E227-P229 WeakPolarHBondContact O-CD 3.26Å; P229-G231 PolarHBondContact O-N 3.46Å; P229-L232 HydrophobicContact CB-CD1 4.27Å; P229-L232 PolarHBondContact O-N 2.77Å
230I42.6Very low59.3Low182 Ų18293.6 Ų93.693%0.93355%0.552SS**THydrogen-bonded Turntrans-61.8103.9-177.5-56.7171.9000108I228I228-I230 PolarHBondContact O-N 2.73Å
231G46.9Very low60Low76 Ų7687.7 Ų87.778%0.78453%0.525SS*.THydrogen-bonded Turntrans127.4-0.1-179.900000116.9P229P229-G231 PolarHBondContact O-N 3.46Å
232L49.5Very low60.5Low88 Ų8890 Ų9046%0.46154%0.537SS..  trans-124.278.6178-75.6154.4000111.3P229 D234P229-L232 HydrophobicContact CB-CD1 4.27Å; P229-L232 PolarHBondContact O-N 2.77Å; L232-D234 PolarHBondContact O-N 2.82Å
233S48.5Very low61.1Low116 Ų11685.7 Ų85.781%0.81151%0.508SS*.THydrogen-bonded Turntrans-62.5-22.7-175.449.70000115.4
234D52.6Low62Low138 Ų13880.2 Ų80.274%0.73848%0.481SS*.THydrogen-bonded Turntrans-106.20.1-162.3-58-0.1000113.4L232L232-D234 PolarHBondContact O-N 2.82Å
235N53Low62.9Low81 Ų8184.9 Ų84.943%0.43351%0.505SS..  trans-105.687.9-176.5-71.6-57.5000111.8C237N235-C237 PolarHBondContact O-N 3.39Å
236V59Low64Low140 Ų14084.7 Ų84.785%0.84849%0.492SS*.  trans-67.5103.8170.8-178.40000109.6S238V236-S238 PolarHBondContact O-N 2.75Å
237C62.4Low65.5Low31 Ų3181.5 Ų81.521%0.20947%0.472CS..  trans-62.9120.9170.5169.50000110.6K208 N235 C274K208-C237 WeakPolarHBondContact CE-SG 2.93Å; N235-C237 PolarHBondContact O-N 3.39Å; C237-C274 VanDerWaalsContact CA-SG 3.59Å; C237-C274 HydrophobicContact CB-CB 4.01Å; C237-C274 WeakPolarHBondContact CB-SG 2.87Å; C237-C274 WeakPolarHBondContact SG-CA 3.31Å; C237-C274 WeakPolarHBondContact SG-CB 3.48Å; C237-C274 CovalentContact SG-SG 2.03Å; C237-C274 PolarHBondContact SG-SG 3.39Å
238S68.7Low67.1Low76 Ų7674.2 Ų74.253%0.53144%0.438SS..  trans-57.7139.5171.9-53.50000111.1V236 T240V236-S238 PolarHBondContact O-N 2.75Å; S238-T240 WeakPolarHBondContact CB-O 3.45Å; S238-T240 PolarHBondContact O-N 3.03Å
239S72.8Confident68.7Low81 Ų8174.4 Ų74.457%0.56644%0.44SS*.SBendtrans-65.2-22.3175.551.10000113E207 K208E207-S239 WeakPolarHBondContact CA-O 3.5Å; K208-S239 PolarHBondContact N-O 3.49Å; K208-S239 VanDerWaalsContact N-O 3.17Å
240T76.3Confident70.4Confident67 Ų6774.7 Ų74.741%0.41144%0.444SS..EExtended strand (participates in β ladder)trans-133.1147.2175.962.70000111.6F206 E207 S238F206-T240 CarbonylContact O-C 3.59Å; F206-T240 WeakPolarHBondContact O-CA 3.29Å; E207-T240 HydrophobicContact CB-CG2 4.28Å; E207-T240 HydrophobicContact CG-CG2 3.83Å; S238-T240 WeakPolarHBondContact CB-O 3.45Å; S238-T240 PolarHBondContact O-N 3.03Å
241I79.8Confident72.6Confident19 Ų1966 Ų6610%0.09740%0.399CS..EExtended strand (participates in β ladder)trans-133.5118.8173.6-54.3174.4000107.9K205 F206 I243 L266 I271 C274 M277K205-I241 CarbonylContact C-O 3.51Å; K205-I241 VanDerWaalsContact CA-O 3.29Å; K205-I241 WeakPolarHBondContact CA-O 3.19Å; F206-I241 HydrophobicContact CB-CB 4.24Å; F206-I241 PolarHBondContact N-O 3.36Å; F206-I241 PolarHBondContact O-N 2.99Å; I241-I243 HydrophobicContact CG2-CG2 4.37Å; I241-L266 HydrophobicContact CG2-CD1 3.97Å; I241-I271 HydrophobicContact CD1-CG1 4.26Å; I241-C274 HydrophobicContact CD1-CB 4.5Å; I241-M277 HydrophobicContact CD1-CE 4.36Å; I241-M277 HydrophobicContact CD1-SD 3.67Å; I241-M277 HydrophobicContact CG1-CE 4.21Å; I241-M277 HydrophobicContact CG1-SD 4.17Å
242D84Confident74.4Confident59 Ų5962.9 Ų62.932%0.31636%0.364SS..EExtended strand (participates in β ladder)trans-70.9129.2174.8-170.3-10.7000110.7K44 T244K44-D242 IonicContact NZ-OD2 2.76Å; K44-D242 PolarHBondContact NZ-OD2 3.12Å; D242-T244 VanDerWaalsContact OD1-CB 3.31Å; D242-T244 WeakPolarHBondContact OD1-CB 3.42Å; D242-T244 PolarHBondContact OD1-N 3.4Å; D242-T244 PolarHBondContact OD1-OG1 2.87Å
243I84.9Confident76.1Confident6 Ų660 Ų603%0.03136%0.356CS..  trans-129.213.7178.571.9172.2000112.7A204 F206 I241 D245 Y246 L247 I264 L266 L279A204-I243 HydrophobicContact CB-CG1 3.77Å; A204-I243 PolarHBondContact O-N 3.06Å; F206-I243 HydrophobicContact CD2-CD1 3.92Å; F206-I243 HydrophobicContact CD2-CG2 3.47Å; F206-I243 VanDerWaalsContact CD2-CG2 3.47Å; F206-I243 HydrophobicContact CE1-CD1 4.26Å; F206-I243 HydrophobicContact CE2-CD1 3.53Å; F206-I243 HydrophobicContact CE2-CG2 3.69Å; F206-I243 HydrophobicContact CG-CD1 4.44Å; F206-I243 HydrophobicContact CG-CG2 4.46Å; F206-I243 HydrophobicContact CZ-CD1 3.73Å; I241-I243 HydrophobicContact CG2-CG2 4.37Å; I243-D245 VanDerWaalsContact C-N 3.31Å; I243-D245 PolarHBondContact O-N 3Å; I243-Y246 WeakPolarHBondContact O-CB 3.48Å; I243-Y246 PolarHBondContact O-N 3.48Å; I243-L247 HydrophobicContact CD1-CD1 3.79Å; I243-L247 HydrophobicContact CD1-CG 4.12Å; I243-L247 HydrophobicContact CG1-CD1 4.22Å; I243-L247 HydrophobicContact CG1-CG 4.45Å; I243-L247 PolarHBondContact O-N 2.81Å; I243-I264 HydrophobicContact CD1-CD1 4.1Å; I243-L266 HydrophobicContact CB-CD2 4.48Å; I243-L266 HydrophobicContact CG2-CD1 3.51Å; I243-L266 HydrophobicContact CG2-CD2 4.04Å; I243-L266 HydrophobicContact CG2-CG 4.19Å; I243-L279 HydrophobicContact CD1-CD1 3.54Å; I243-L279 HydrophobicContact CG1-CD1 4.14Å
244T87Confident77.9Confident10 Ų1057.8 Ų57.86%0.06133%0.333CS..Hα-helixtrans-49.7-51.5-173.1-53.60000111.1I201 A204 D242 Y246 L247 S248I201-T244 HydrophobicContact CG2-CG2 4.46Å; A204-T244 PolarHBondContact N-OG1 2.76Å; A204-T244 PolarHBondContact O-N 3.26Å; A204-T244 PolarHBondContact O-OG1 3.25Å; D242-T244 VanDerWaalsContact OD1-CB 3.31Å; D242-T244 WeakPolarHBondContact OD1-CB 3.42Å; D242-T244 PolarHBondContact OD1-N 3.4Å; D242-T244 PolarHBondContact OD1-OG1 2.87Å; T244-Y246 VanDerWaalsContact C-N 3.33Å; T244-Y246 PolarHBondContact O-N 2.88Å; T244-L247 PolarHBondContact O-N 2.63Å; T244-S248 WeakPolarHBondContact O-CB 3.41Å; T244-S248 PolarHBondContact O-N 3.49Å; T244-S248 PolarHBondContact O-OG 2.93Å
245D83Confident79.5Confident113 Ų11353 Ų5360%0.60431%0.31SS*.Hα-helixtrans-60.9-35.7-179-58.6-39.8000113.8I243 N249I243-D245 VanDerWaalsContact C-N 3.31Å; I243-D245 PolarHBondContact O-N 3Å; D245-N249 WeakPolarHBondContact O-CB 3.5Å; D245-N249 PolarHBondContact O-N 2.99Å; D245-N249 PolarHBondContact O-ND2 2.79Å
246Y83.9Confident81.1Confident94 Ų9451.3 Ų51.337%0.36931%0.305SS..Hα-helixtrans-67.2-49.3-180177.7-82.9000111.3I243 T244 S250 I264 L266I243-Y246 WeakPolarHBondContact O-CB 3.48Å; I243-Y246 PolarHBondContact O-N 3.48Å; T244-Y246 VanDerWaalsContact C-N 3.33Å; T244-Y246 PolarHBondContact O-N 2.88Å; Y246-S250 PolarHBondContact O-N 2.85Å; Y246-S250 PolarHBondContact O-OG 2.89Å; Y246-I264 HydrophobicContact CD1-CG2 3.78Å; Y246-I264 HydrophobicContact CE1-CB 4.28Å; Y246-I264 HydrophobicContact CE1-CG1 4.01Å; Y246-I264 HydrophobicContact CE1-CG2 3.67Å; Y246-I264 HydrophobicContact CG-CG2 4.35Å; Y246-L266 HydrophobicContact CD2-CD2 4.31Å; Y246-L266 HydrophobicContact CG-CD2 4.29Å
247L87.1Confident82.6Confident6 Ų645.2 Ų45.23%0.03127%0.268CS..Hα-helixtrans-72.2-33.8178.4-72.7-178.4000111.7I201 A204 I243 T244 S250 C251 V259 I264 L279 L281I201-L247 HydrophobicContact CG1-CB 4.45Å; A204-L247 HydrophobicContact CB-CB 4.5Å; A204-L247 HydrophobicContact CB-CD1 3.82Å; I243-L247 HydrophobicContact CD1-CD1 3.79Å; I243-L247 HydrophobicContact CD1-CG 4.12Å; I243-L247 HydrophobicContact CG1-CD1 4.22Å; I243-L247 HydrophobicContact CG1-CG 4.45Å; I243-L247 PolarHBondContact O-N 2.81Å; T244-L247 PolarHBondContact O-N 2.63Å; L247-S250 CarbonylContact O-C 3.43Å; L247-S250 PolarHBondContact O-N 3.13Å; L247-C251 WeakPolarHBondContact O-CB 3.38Å; L247-C251 PolarHBondContact O-N 3.2Å; L247-C251 PolarHBondContact O-SG 2.97Å; L247-C251 VanDerWaalsContact O-SG 3.39Å; L247-V259 HydrophobicContact CD1-CG1 4.07Å; L247-V259 HydrophobicContact CD2-CG1 3.84Å; L247-V259 HydrophobicContact CD2-CG2 4.36Å; L247-I264 HydrophobicContact CD2-CD1 4.08Å; L247-L279 HydrophobicContact CD1-CD1 4.14Å; L247-L279 HydrophobicContact CD1-CD2 3.72Å; L247-L281 HydrophobicContact CD1-CD1 3.96Å
248S87.6Confident83.8Confident1 Ų147.2 Ų47.21%0.00728%0.283CS..Hα-helixtrans-56.7-52.3172.8-61.80000111.3R47 T244 S250 C251 D252R47-S248 PolarHBondContact NH1-OG 3.12Å; R47-S248 VanDerWaalsContact NH2-CB 3.32Å; R47-S248 PolarHBondContact NH2-OG 3.12Å; T244-S248 WeakPolarHBondContact O-CB 3.41Å; T244-S248 PolarHBondContact O-N 3.49Å; T244-S248 PolarHBondContact O-OG 2.93Å; S248-S250 PolarHBondContact O-N 3.22Å; S248-S250 VanDerWaalsContact O-N 3.08Å; S248-C251 PolarHBondContact O-N 3.1Å; S248-D252 VanDerWaalsContact CB-OD2 3.29Å; S248-D252 WeakPolarHBondContact CB-OD2 3.46Å; S248-D252 WeakPolarHBondContact O-CB 3.4Å; S248-D252 PolarHBondContact O-N 3.49Å
249N83.7Confident84.6Confident130 Ų13043.8 Ų43.870%0.69526%0.258SS*.Hα-helixtrans-62.9-16.6177-69.8-27.4000114.1D245D245-N249 WeakPolarHBondContact O-CB 3.5Å; D245-N249 PolarHBondContact O-N 2.99Å; D245-N249 PolarHBondContact O-ND2 2.79Å
250S84.9Confident85.1Confident54 Ų5441.5 Ų41.538%0.37824%0.24SC..Hα-helixtrans-104.3-22.1-177.8-52.30000113.8Y246 L247 S248Y246-S250 PolarHBondContact O-N 2.85Å; Y246-S250 PolarHBondContact O-OG 2.89Å; L247-S250 CarbonylContact O-C 3.43Å; L247-S250 PolarHBondContact O-N 3.13Å; S248-S250 PolarHBondContact O-N 3.22Å; S248-S250 VanDerWaalsContact O-N 3.08Å
251C88.3Confident85.4Confident1 Ų138.7 Ų38.71%0.00722%0.223CC..Hα-helixtrans-124.1-27.3-169.8-60.10000114I201 L247 S248 G253 H254 C257I201-C251 HydrophobicContact CD1-CB 3.95Å; I201-C251 HydrophobicContact CG1-CB 3.83Å; L247-C251 WeakPolarHBondContact O-CB 3.38Å; L247-C251 PolarHBondContact O-N 3.2Å; L247-C251 PolarHBondContact O-SG 2.97Å; L247-C251 VanDerWaalsContact O-SG 3.39Å; S248-C251 PolarHBondContact O-N 3.1Å; C251-G253 PolarHBondContact O-N 2.9Å; C251-H254 PolarHBondContact O-N 2.85Å; C251-H254 VanDerWaalsContact O-N 3.13Å; C251-C257 WeakPolarHBondContact CA-SG 3.4Å; C251-C257 HydrophobicContact CB-CB 3.52Å; C251-C257 WeakPolarHBondContact CB-SG 3.4Å; C251-C257 WeakPolarHBondContact SG-CB 3.48Å; C251-C257 CovalentContact SG-SG 2.03Å; C251-C257 PolarHBondContact SG-SG 2.03Å
252D86.5Confident85.1Confident9 Ų941.7 Ų41.75%0.04824%0.239CC..THydrogen-bonded Turntrans-62.4125.3-175.8-70.8-11.5000110.7R47 L199 V200 I201 S248R47-D252 IonicContact CZ-OD2 2.9Å; R47-D252 IonicContact NH1-OD1 2.76Å; R47-D252 IonicContact NH1-OD2 2.8Å; R47-D252 PolarHBondContact NH1-OD2 3.37Å; R47-D252 IonicContact NH2-OD2 2.63Å; R47-D252 PolarHBondContact NH2-OD2 3.35Å; R47-D252 VanDerWaalsContact NH2-OD2 3.11Å; L199-D252 WeakPolarHBondContact O-CA 3.49Å; V200-D252 WeakPolarHBondContact CA-OD1 3.32Å; I201-D252 PolarHBondContact N-OD1 3Å; S248-D252 VanDerWaalsContact CB-OD2 3.29Å; S248-D252 WeakPolarHBondContact CB-OD2 3.46Å; S248-D252 WeakPolarHBondContact O-CB 3.4Å; S248-D252 PolarHBondContact O-N 3.49Å
253G83.9Confident84.5Confident28 Ų2843.5 Ų43.529%0.28925%0.253SS..THydrogen-bonded Turntrans93-12.4-178.300000115.1L199 C251L199-G253 PolarHBondContact O-N 2.8Å; C251-G253 PolarHBondContact O-N 2.9Å
254H86.9Confident83.7Confident69 Ų6943.9 Ų43.932%0.31925%0.254SS..  trans-86.4147.3176.4-67.3-82.4000111.8L199 C251 S256L199-H254 VanDerWaalsContact CB-O 3.29Å; L199-H254 WeakPolarHBondContact CB-O 3.27Å; L199-H254 VanDerWaalsContact CG-O 3.3Å; L199-H254 WeakPolarHBondContact CG-O 3.32Å; L199-H254 PolarHBondContact N-O 3.43Å; C251-H254 PolarHBondContact O-N 2.85Å; C251-H254 VanDerWaalsContact O-N 3.13Å; H254-S256 PolarHBondContact O-N 2.84Å
255S85.6Confident82.6Confident38 Ų3848.1 Ų48.127%0.26628%0.277SS..SBendtrans-73.4-18.4173.956.60000113.7C190C190-S255 PolarHBondContact N-O 3.01Å; C190-S255 VanDerWaalsContact N-O 3.08Å
256S87.5Confident81.4Confident45 Ų4544.2 Ų44.232%0.31526%0.256SS..EExtended strand (participates in β ladder)trans-152.4135.6-176.850.10000110V188 H254V188-S256 CarbonylContact O-C 3.51Å; V188-S256 WeakPolarHBondContact O-CA 3.46Å; H254-S256 PolarHBondContact O-N 2.84Å
257C89.7Confident80Confident12 Ų1245 Ų458%0.08128%0.275CS..EExtended strand (participates in β ladder)trans-129.4129.1176.9-161.20000111.3V188 L199 C251 V259V188-C257 PolarHBondContact N-O 3.26Å; V188-C257 PolarHBondContact O-N 3.41Å; L199-C257 HydrophobicContact CD1-CB 3.8Å; C251-C257 WeakPolarHBondContact CA-SG 3.4Å; C251-C257 HydrophobicContact CB-CB 3.52Å; C251-C257 WeakPolarHBondContact CB-SG 3.4Å; C251-C257 WeakPolarHBondContact SG-CB 3.48Å; C251-C257 CovalentContact SG-SG 2.03Å; C251-C257 PolarHBondContact SG-SG 2.03Å; C257-V259 HydrophobicContact CB-CG2 4.46Å
258S87Confident78.2Confident74 Ų7450.1 Ų50.152%0.51730%0.3SS..EExtended strand (participates in β ladder)trans-88.3116.6178.9-60.40000110.1Y185Y185-S258 WeakPolarHBondContact OH-CB 3.44Å; Y185-S258 PolarHBondContact OH-OG 2.82Å
259V86.2Confident76.5Confident3 Ų354.8 Ų54.82%0.01833%0.325CS..EExtended strand (participates in β ladder)trans-127.6129.7-173.9-165.20000111.2I180 M186 V188 L247 C257 I264 L279I180-V259 HydrophobicContact CD1-CB 4.16Å; I180-V259 HydrophobicContact CD1-CG1 4.33Å; M186-V259 PolarHBondContact N-O 2.84Å; M186-V259 PolarHBondContact O-N 3.08Å; M186-V259 VanDerWaalsContact O-O 3.12Å; V188-V259 HydrophobicContact CG2-CG2 4.22Å; L247-V259 HydrophobicContact CD1-CG1 4.07Å; L247-V259 HydrophobicContact CD2-CG1 3.84Å; L247-V259 HydrophobicContact CD2-CG2 4.36Å; C257-V259 HydrophobicContact CB-CG2 4.46Å; V259-I264 HydrophobicContact CG1-CD1 4.02Å; V259-L279 HydrophobicContact CG1-CD2 3.33Å
260N83.9Confident75Confident34 Ų3455.6 Ų55.618%0.18232%0.322CS..  trans-138.1119.3176.7175.8-18.8000109.1T184 Y185 N262 T263T184-N260 PolarHBondContact O-OD1 3.02Å; Y185-N260 HydrophobicContact CD2-CB 4.25Å; N260-N262 PolarHBondContact O-N 2.71Å; N260-N262 VanDerWaalsContact O-N 3.12Å; N260-N262 WeakPolarHBondContact OD1-CB 3.19Å; N260-N262 PolarHBondContact OD1-N 2.96Å; N260-T263 HydrophobicContact CB-CG2 4.26Å; N260-T263 PolarHBondContact O-N 3.38Å; N260-T263 VanDerWaalsContact O-N 3.12Å; N260-T263 PolarHBondContact O-OG1 3.06Å; N260-T263 VanDerWaalsContact O-OG1 3.08Å
261P81.6Confident73.5Confident8 Ų854.9 Ų54.95%0.05231%0.314CS..G310 helixtrans-50.9-34.6179-33.340.4000114.8I180 T184 F206 T263 L279I180-P261 HydrophobicContact CB-CG 4.41Å; I180-P261 HydrophobicContact CG2-CG 3.87Å; T184-P261 WeakPolarHBondContact O-CD 3.46Å; F206-P261 HydrophobicContact CE1-CB 3.79Å; F206-P261 HydrophobicContact CE1-CG 4.48Å; P261-T263 PolarHBondContact O-N 3.19Å; P261-L279 HydrophobicContact CG-CB 3.89Å
262N74.6Confident71.9Confident82 Ų8261.2 Ų61.244%0.43934%0.343SS..G310 helixtrans-78.3-17.3-174.9-63.9-1.2000113.5T182 D183 N260T182-N262 PolarHBondContact OG1-OD1 2.84Å; D183-N262 WeakPolarHBondContact CA-ND2 3.4Å; D183-N262 PolarHBondContact N-OD1 3.01Å; D183-N262 PolarHBondContact OD1-ND2 2.83Å; N260-N262 PolarHBondContact O-N 2.71Å; N260-N262 VanDerWaalsContact O-N 3.12Å; N260-N262 WeakPolarHBondContact OD1-CB 3.19Å; N260-N262 PolarHBondContact OD1-N 2.96Å
263T71Confident70.6Confident97 Ų9764 Ų6460%0.59536%0.355SS*.G310 helixtrans-103-2.7-175.260.30000113.8N260 P261 D265N260-T263 HydrophobicContact CB-CG2 4.26Å; N260-T263 PolarHBondContact O-N 3.38Å; N260-T263 VanDerWaalsContact O-N 3.12Å; N260-T263 PolarHBondContact O-OG1 3.06Å; N260-T263 VanDerWaalsContact O-OG1 3.08Å; P261-T263 PolarHBondContact O-N 3.19Å; T263-D265 PolarHBondContact O-N 2.69Å; T263-D265 VanDerWaalsContact O-N 3.14Å
264I68.9Low69.5Low13 Ų1363.1 Ų63.17%0.06734%0.344CS..  trans-81.993.3-179.3-66.7163.9000108.5F206 I243 Y246 L247 V259 L266 L279F206-I264 HydrophobicContact CE1-CD1 4.38Å; F206-I264 HydrophobicContact CE2-CB 4.28Å; F206-I264 HydrophobicContact CE2-CG2 3.91Å; F206-I264 HydrophobicContact CZ-CB 3.89Å; F206-I264 HydrophobicContact CZ-CD1 3.67Å; F206-I264 HydrophobicContact CZ-CG1 4.35Å; F206-I264 HydrophobicContact CZ-CG2 4Å; I243-I264 HydrophobicContact CD1-CD1 4.1Å; Y246-I264 HydrophobicContact CD1-CG2 3.78Å; Y246-I264 HydrophobicContact CE1-CB 4.28Å; Y246-I264 HydrophobicContact CE1-CG1 4.01Å; Y246-I264 HydrophobicContact CE1-CG2 3.67Å; Y246-I264 HydrophobicContact CG-CG2 4.35Å; L247-I264 HydrophobicContact CD2-CD1 4.08Å; V259-I264 HydrophobicContact CG1-CD1 4.02Å; I264-L266 VanDerWaalsContact C-N 3.29Å; I264-L266 HydrophobicContact CG2-CD2 4.07Å; I264-L266 HydrophobicContact CG2-CG 4.08Å; I264-L266 PolarHBondContact O-N 3.1Å; I264-L279 HydrophobicContact CD1-CD2 4.31Å
265D62Low68.6Low100 Ų10061.1 Ų61.154%0.53534%0.342SS..  trans-75.379.3176.5-169.62000110.8T263 S267T263-D265 PolarHBondContact O-N 2.69Å; T263-D265 VanDerWaalsContact O-N 3.14Å; D265-S267 PolarHBondContact O-N 2.92Å
266L59.6Low68Low31 Ų3164.2 Ų64.216%0.16235%0.351CS..  trans-68.580167.1-70-170000110.7F206 I241 I243 Y246 I264 M268 I271F206-L266 HydrophobicContact CD2-CD1 4.29Å; F206-L266 HydrophobicContact CE2-CD1 4.27Å; F206-L266 HydrophobicContact CE2-CG 4.48Å; I241-L266 HydrophobicContact CG2-CD1 3.97Å; I243-L266 HydrophobicContact CB-CD2 4.48Å; I243-L266 HydrophobicContact CG2-CD1 3.51Å; I243-L266 HydrophobicContact CG2-CD2 4.04Å; I243-L266 HydrophobicContact CG2-CG 4.19Å; Y246-L266 HydrophobicContact CD2-CD2 4.31Å; Y246-L266 HydrophobicContact CG-CD2 4.29Å; I264-L266 VanDerWaalsContact C-N 3.29Å; I264-L266 HydrophobicContact CG2-CD2 4.07Å; I264-L266 HydrophobicContact CG2-CG 4.08Å; I264-L266 PolarHBondContact O-N 3.1Å; L266-M268 VanDerWaalsContact C-N 3.28Å; L266-M268 PolarHBondContact O-N 3.43Å; L266-I271 HydrophobicContact CB-CD1 3.86Å; L266-I271 HydrophobicContact CB-CG1 4.27Å; L266-I271 HydrophobicContact CD1-CD1 3.56Å; L266-I271 HydrophobicContact CD1-CG1 3.9Å; L266-I271 HydrophobicContact CG-CD1 3.62Å; L266-I271 HydrophobicContact CG-CG1 4.34Å
267S54.5Low67.6Low109 Ų10962.4 Ų62.476%0.76234%0.337SS*.THydrogen-bonded Turntrans33.955.3162.7590000115D265 N269D265-S267 PolarHBondContact O-N 2.92Å; S267-N269 VanDerWaalsContact C-N 3.26Å; S267-N269 PolarHBondContact O-N 3.33Å
268M48Very low67.4Low114 Ų11461.8 Ų61.856%0.56233%0.333SS*.THydrogen-bonded Turntrans52.911.9158.8-80.9-77176.100119.8L266 Q272L266-M268 VanDerWaalsContact C-N 3.28Å; L266-M268 PolarHBondContact O-N 3.43Å; M268-Q272 PolarHBondContact SD-NE2 3.5Å; M268-Q272 VanDerWaalsContact SD-NE2 3.36Å
269N52.2Low67.4Low100 Ų10058.3 Ų58.354%0.53531%0.309SS..THydrogen-bonded Turntrans-145.5-7.8-175.5-111.5-55.7000119S267 K273S267-N269 VanDerWaalsContact C-N 3.26Å; S267-N269 PolarHBondContact O-N 3.33Å; N269-K273 WeakPolarHBondContact O-CD 3.47Å; N269-K273 WeakPolarHBondContact O-CE 3.1Å; N269-K273 PolarHBondContact O-NZ 3.34Å; N269-K273 WeakPolarHBondContact OD1-CE 3.17Å; N269-K273 PolarHBondContact OD1-NZ 3.23Å
270K53.3Low67.5Low147 Ų14758.4 Ų58.464%0.63931%0.309SS*.SBendtrans-107.9-54.8178.5-69.6-174.7179179.10113.7K273K270-K273 PolarHBondContact O-N 3.07Å
271I53.5Low67.7Low38 Ų3856.8 Ų56.820%0.19530%0.301CS..G310 helixtrans-68.9-42.6-177.6-62.9174.8000112.2F206 I241 L266 K273 C274 G275F206-I271 HydrophobicContact CD2-CD1 3.68Å; F206-I271 HydrophobicContact CD2-CG1 4.36Å; F206-I271 HydrophobicContact CE2-CD1 3.34Å; F206-I271 HydrophobicContact CE2-CG1 4.46Å; F206-I271 HydrophobicContact CZ-CD1 4.14Å; I241-I271 HydrophobicContact CD1-CG1 4.26Å; L266-I271 HydrophobicContact CB-CD1 3.86Å; L266-I271 HydrophobicContact CB-CG1 4.27Å; L266-I271 HydrophobicContact CD1-CD1 3.56Å; L266-I271 HydrophobicContact CD1-CG1 3.9Å; L266-I271 HydrophobicContact CG-CD1 3.62Å; L266-I271 HydrophobicContact CG-CG1 4.34Å; I271-K273 PolarHBondContact O-N 3.3Å; I271-C274 WeakPolarHBondContact O-CA 3.43Å; I271-C274 WeakPolarHBondContact O-CB 3.4Å; I271-C274 PolarHBondContact O-N 2.92Å; I271-G275 PolarHBondContact O-N 2.74Å
272Q53.1Low68Low135 Ų13556.9 Ų56.963%0.63130%0.301SS*.G310 helixtrans-57.7-22.6179.3-75.5-176.30.500114.1M268M268-Q272 PolarHBondContact SD-NE2 3.5Å; M268-Q272 VanDerWaalsContact SD-NE2 3.36Å
273K58.8Low68.7Low68 Ų6853.5 Ų53.530%0.29628%0.282SS..G310 helixtrans-92.1-12175.8-61.8-180-171.8162.50113.6N269 K270 I271N269-K273 WeakPolarHBondContact O-CD 3.47Å; N269-K273 WeakPolarHBondContact O-CE 3.1Å; N269-K273 PolarHBondContact O-NZ 3.34Å; N269-K273 WeakPolarHBondContact OD1-CE 3.17Å; N269-K273 PolarHBondContact OD1-NZ 3.23Å; K270-K273 PolarHBondContact O-N 3.07Å; I271-K273 PolarHBondContact O-N 3.3Å
274C62.6Low69.5Low9 Ų948.9 Ų48.96%0.06125%0.254CS..THydrogen-bonded Turntrans-100.5-16.4-173.5-94.10000114.3C237 I241 I271 M277C237-C274 VanDerWaalsContact CA-SG 3.59Å; C237-C274 HydrophobicContact CB-CB 4.01Å; C237-C274 WeakPolarHBondContact CB-SG 2.87Å; C237-C274 WeakPolarHBondContact SG-CA 3.31Å; C237-C274 WeakPolarHBondContact SG-CB 3.48Å; C237-C274 CovalentContact SG-SG 2.03Å; C237-C274 PolarHBondContact SG-SG 3.39Å; I241-C274 HydrophobicContact CD1-CB 4.5Å; I271-C274 WeakPolarHBondContact O-CA 3.43Å; I271-C274 WeakPolarHBondContact O-CB 3.4Å; I271-C274 PolarHBondContact O-N 2.92Å; C274-M277 HydrophobicContact CB-SD 3.99Å
275G67.2Low70.4Confident26 Ų2650.2 Ų50.227%0.26826%0.264SS..  trans78.9-166.2-170.100000111.9I271I271-G275 PolarHBondContact O-N 2.74Å
276K73.4Confident71.6Confident104 Ų10445.6 Ų45.645%0.45224%0.239SC..  trans-65.7147.4174.3-76.4-179.6-178.7-168.40110.8T182 D183 V224T182-K276 HydrophobicContact CG2-CB 4.29Å; T182-K276 HydrophobicContact CG2-CD 4.25Å; T182-K276 WeakPolarHBondContact OG1-CB 3.31Å; D183-K276 WeakPolarHBondContact OD1-CE 3.18Å; D183-K276 IonicContact OD1-NZ 3.13Å; D183-K276 PolarHBondContact OD1-NZ 2.76Å; D183-K276 IonicContact OD2-NZ 2.75Å; D183-K276 PolarHBondContact OD2-NZ 2.67Å; V224-K276 HydrophobicContact CG1-CB 3.6Å; V224-K276 WeakPolarHBondContact CG1-O 3.33Å
277M78.4Confident72.8Confident6 Ų645.7 Ų45.73%0.0324%0.242CC..  trans-144.1155.2176.9-60.8-178.37800109.3F206 K208 I241 C274F206-M277 HydrophobicContact CB-CB 3.9Å; F206-M277 HydrophobicContact CB-CE 4.03Å; F206-M277 HydrophobicContact CB-SD 3.97Å; F206-M277 HydrophobicContact CD1-CB 4.23Å; F206-M277 HydrophobicContact CG-CB 4.33Å; K208-M277 HydrophobicContact CG-CE 3.98Å; I241-M277 HydrophobicContact CD1-CE 4.36Å; I241-M277 HydrophobicContact CD1-SD 3.67Å; I241-M277 HydrophobicContact CG1-CE 4.21Å; I241-M277 HydrophobicContact CG1-SD 4.17Å; C274-M277 HydrophobicContact CB-SD 3.99Å
278H85.9Confident74.2Confident0 Ų041.7 Ų41.70%021%0.214CC..EExtended strand (participates in β ladder)trans-88.1156.3172.4-51-41.9000110.2T182 F206 E207 I210 C221 P222 V224T182-H278 PolarHBondContact N-ND1 3.12Å; F206-H278 CarbonylContact C-O 3.32Å; F206-H278 WeakPolarHBondContact CA-O 3.36Å; F206-H278 WeakPolarHBondContact CD1-O 3.11Å; E207-H278 PolarHBondContact N-O 3.2Å; E207-H278 PolarHBondContact O-N 3.39Å; I210-H278 HydrophobicContact CD1-CB 3.43Å; I210-H278 VanDerWaalsContact CD1-CB 3.43Å; I210-H278 HydrophobicContact CG1-CB 3.86Å; C221-H278 HydrophobicContact CB-CB 4.45Å; C221-H278 WeakPolarHBondContact CB-CD2 3.41Å; C221-H278 WeakPolarHBondContact CB-NE2 3.08Å; P222-H278 PolarHBondContact O-CE1 3.04Å; P222-H278 PolarHBondContact O-NE2 3.03Å; V224-H278 WeakPolarHBondContact CG2-CE1 3.42Å
279L87.3Confident75.6Confident0 Ų043.4 Ų43.40%022%0.22CC..EExtended strand (participates in β ladder)trans-105.6119.4175.517060.3000111.1I180 A204 K205 F206 I210 I243 L247 V259 P261 I264 L281I180-L279 HydrophobicContact CB-CB 4.19Å; I180-L279 HydrophobicContact CD1-CD2 3.98Å; I180-L279 HydrophobicContact CD1-CG 4.43Å; I180-L279 PolarHBondContact N-O 3.02Å; I180-L279 PolarHBondContact O-N 2.81Å; A204-L279 HydrophobicContact CB-CD1 4.26Å; K205-L279 WeakPolarHBondContact O-CA 3.21Å; K205-L279 WeakPolarHBondContact O-CD1 3.48Å; F206-L279 HydrophobicContact CD1-CB 4.12Å; F206-L279 HydrophobicContact CE1-CB 3.98Å; I210-L279 VanDerWaalsContact CD1-C 3.44Å; I210-L279 WeakPolarHBondContact CD1-O 3.34Å; I243-L279 HydrophobicContact CD1-CD1 3.54Å; I243-L279 HydrophobicContact CG1-CD1 4.14Å; L247-L279 HydrophobicContact CD1-CD1 4.14Å; L247-L279 HydrophobicContact CD1-CD2 3.72Å; V259-L279 HydrophobicContact CG1-CD2 3.33Å; P261-L279 HydrophobicContact CG-CB 3.89Å; I264-L279 HydrophobicContact CD1-CD2 4.31Å; L279-L281 HydrophobicContact CG-CB 4.46Å
280S87.8Confident77Confident5 Ų539.7 Ų39.74%0.03520%0.2CC..EExtended strand (participates in β ladder)trans-92.3115.8168.7172.20000108.3F177 A204 K205F177-S280 WeakPolarHBondContact CE2-OG 3.33Å; A204-S280 CarbonylContact C-O 2.84Å; A204-S280 WeakPolarHBondContact CA-O 3.5Å; K205-S280 PolarHBondContact N-O 2.8Å; K205-S280 PolarHBondContact O-N 2.82Å
281L88Confident78.2Confident0 Ų033 Ų330%017%0.172CC..EExtended strand (participates in β ladder)trans-123.8130.7-173.7-175.564.9000111F177 E178 I180 V188 I201 A204 L247 L279 Y283F177-L281 CarbonylContact C-O 3.38Å; F177-L281 WeakPolarHBondContact CA-O 3.36Å; E178-L281 HydrophobicContact CB-CB 4.48Å; E178-L281 PolarHBondContact N-O 2.79Å; E178-L281 PolarHBondContact O-N 2.88Å; I180-L281 HydrophobicContact CD1-CD2 4.3Å; V188-L281 HydrophobicContact CG1-CD2 4.5Å; V188-L281 HydrophobicContact CG2-CD2 3.71Å; I201-L281 HydrophobicContact CD1-CD1 4.17Å; I201-L281 HydrophobicContact CG2-CD1 3.8Å; A204-L281 HydrophobicContact CB-CD1 3.62Å; L247-L281 HydrophobicContact CD1-CD1 3.96Å; L279-L281 HydrophobicContact CG-CB 4.46Å; L281-Y283 HydrophobicContact CD2-CD1 4.39Å; L281-Y283 HydrophobicContact CG-CD1 4.37Å
282V88Confident79Confident11 Ų1135.5 Ų35.57%0.06718%0.184CC..EExtended strand (participates in β ladder)trans-121124171.4-175.60000109M45 A175 L176 F177 L202 N203M45-V282 HydrophobicContact CE-CB 4.42Å; M45-V282 HydrophobicContact CE-CG1 4.08Å; M45-V282 HydrophobicContact CE-CG2 4.24Å; A175-V282 HydrophobicContact CB-CG1 3.83Å; L176-V282 WeakPolarHBondContact O-CA 3.18Å; F177-V282 HydrophobicContact CD2-CG2 3.91Å; L202-V282 HydrophobicContact CB-CG1 4.2Å; L202-V282 HydrophobicContact CD1-CG1 4.37Å; L202-V282 PolarHBondContact N-O 3.28Å; N203-V282 HydrophobicContact CB-CB 4.28Å; N203-V282 PolarHBondContact N-O 3.17Å; N203-V282 PolarHBondContact O-N 2.87Å
283Y88.8Confident79.2Confident10 Ų1030.6 Ų30.64%0.03916%0.164CC..EExtended strand (participates in β ladder)trans-140.8164.7-179.569.8-80.7000111.7A175 L176 E178 V188 L199 V200 L281A175-Y283 WeakPolarHBondContact CA-O 3.36Å; L176-Y283 HydrophobicContact CB-CD1 4.16Å; L176-Y283 HydrophobicContact CB-CD2 4.45Å; L176-Y283 HydrophobicContact CB-CE1 3.65Å; L176-Y283 HydrophobicContact CB-CE2 4.01Å; L176-Y283 HydrophobicContact CD1-CE2 3.67Å; L176-Y283 HydrophobicContact CG-CE2 4.41Å; L176-Y283 PolarHBondContact N-O 2.98Å; L176-Y283 WeakPolarHBondContact O-CD1 3.4Å; L176-Y283 PolarHBondContact O-N 2.91Å; E178-Y283 HydrophobicContact CG-CE1 3.7Å; V188-Y283 HydrophobicContact CG1-CD1 3.76Å; V188-Y283 HydrophobicContact CG1-CD2 3.93Å; V188-Y283 HydrophobicContact CG1-CE1 3.42Å; V188-Y283 VanDerWaalsContact CG1-CE1 3.42Å; V188-Y283 HydrophobicContact CG1-CE2 3.57Å; V188-Y283 HydrophobicContact CG1-CG 4Å; L199-Y283 HydrophobicContact CD2-CD2 3.35Å; L199-Y283 HydrophobicContact CD2-CE2 3.58Å; L199-Y283 HydrophobicContact CD2-CG 4.29Å; V200-Y283 CarbonylContact O-C 3.44Å; V200-Y283 VanDerWaalsContact O-CA 3.25Å; V200-Y283 WeakPolarHBondContact O-CA 3.31Å; V200-Y283 WeakPolarHBondContact O-CB 3.41Å; L281-Y283 HydrophobicContact CD2-CD1 4.39Å; L281-Y283 HydrophobicContact CG-CD1 4.37Å
284V88.1Confident78.9Confident1 Ų137.3 Ų37.31%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-129.8157.7173.7-72.50000110.1P170 A175 L199 V200 L202 V286P170-V284 HydrophobicContact CB-CB 4.18Å; P170-V284 HydrophobicContact CB-CG1 3.9Å; P170-V284 HydrophobicContact CB-CG2 4.08Å; P170-V284 HydrophobicContact CG-CG1 4.29Å; P170-V284 HydrophobicContact CG-CG2 4.02Å; A175-V284 HydrophobicContact CB-CG1 3.93Å; L199-V284 WeakPolarHBondContact CA-O 3.34Å; V200-V284 HydrophobicContact CB-CG2 3.91Å; V200-V284 HydrophobicContact CG1-CG2 4.46Å; V200-V284 PolarHBondContact N-O 3.25Å; V200-V284 PolarHBondContact O-N 3.25Å; L202-V284 HydrophobicContact CD1-CG1 3.61Å; L202-V284 HydrophobicContact CD1-CG2 4.36Å; L202-V284 HydrophobicContact CD2-CG2 4.07Å; L202-V284 HydrophobicContact CG-CG1 4.21Å; L202-V284 HydrophobicContact CG-CG2 4.13Å; V284-V286 HydrophobicContact CB-CG1 4.36Å; V284-V286 HydrophobicContact CG2-CG1 3.99Å
285C88.7Confident78.1Confident41 Ų4141.8 Ų41.828%0.27721%0.212SC..EExtended strand (participates in β ladder)trans-112108.5176.1-74.60000109.5C190 N197 A198C190-C285 WeakPolarHBondContact CA-SG 3.08Å; C190-C285 HydrophobicContact CB-CB 3.76Å; C190-C285 WeakPolarHBondContact CB-SG 3.35Å; C190-C285 WeakPolarHBondContact SG-CA 3.49Å; C190-C285 WeakPolarHBondContact SG-CB 3.48Å; C190-C285 CovalentContact SG-SG 2.04Å; C190-C285 PolarHBondContact SG-SG 2.03Å; N197-C285 HydrophobicContact CB-CB 4.27Å; A198-C285 WeakPolarHBondContact O-CA 3.45Å
286V86.4Confident77Confident2 Ų247.2 Ų47.21%0.01223%0.229CC..EExtended strand (participates in β ladder)trans-122.5155.3-174-59.90000111.1F51 M72 P170 N197 A198 V200 V284 I291F51-V286 HydrophobicContact CE1-CG1 4.16Å; F51-V286 HydrophobicContact CE1-CG2 4.22Å; M72-V286 HydrophobicContact CE-CB 4.26Å; M72-V286 HydrophobicContact CE-CG1 3.8Å; M72-V286 HydrophobicContact SD-CB 4.19Å; M72-V286 HydrophobicContact SD-CG1 4.03Å; P170-V286 HydrophobicContact CB-CG1 4.41Å; N197-V286 WeakPolarHBondContact CA-O 3.32Å; A198-V286 PolarHBondContact N-O 3.28Å; A198-V286 PolarHBondContact O-N 3.21Å; V200-V286 HydrophobicContact CG2-CG2 3.75Å; V284-V286 HydrophobicContact CB-CG1 4.36Å; V284-V286 HydrophobicContact CG2-CG1 3.99Å; V286-I291 HydrophobicContact CG2-CD1 3.74Å; V286-I291 HydrophobicContact CG2-CG1 3.81Å
287P85.3Confident75.3Confident33 Ų3347.2 Ų47.221%0.21423%0.233CC..  trans-59.3132.9170.3-25.737000110.8P69 E289 L290P69-P287 HydrophobicContact CB-CG 4Å; P69-P287 HydrophobicContact CG-CG 3.98Å; P287-E289 PolarHBondContact O-N 3.3Å; P287-L290 PolarHBondContact O-N 3.05Å; P287-L290 VanDerWaalsContact O-N 3.13Å
288P82.7Confident73.2Confident26 Ų2651.6 Ų51.617%0.16926%0.256CS..G310 helixtrans-63.2-28.7-173.224.1-35000112.8I196 A198 L290 I291 F296I196-P288 WeakPolarHBondContact O-CD 3.49Å; A198-P288 HydrophobicContact CB-CB 4.13Å; P288-L290 PolarHBondContact O-N 3.31Å; P288-I291 PolarHBondContact O-N 2.94Å; P288-F296 HydrophobicContact CB-CE1 3.88Å; P288-F296 HydrophobicContact CB-CZ 3.85Å; P288-F296 WeakPolarHBondContact O-CZ 3.05Å
289E79.3Confident71.1Confident150 Ų15054.5 Ų54.570%0.70127%0.274SS*.G310 helixtrans-56.6-19.2176.3-63.8171.5-169.200114R52 P287R52-E289 WeakPolarHBondContact CD-O 3.34Å; P287-E289 PolarHBondContact O-N 3.3Å
290L81Confident68.7Low21 Ų2160 Ų6011%0.1130%0.304CS..G310 helixtrans-96.57.1178-63.6-178.6000114F51 R52 P69 M72 C168 P287 P288F51-L290 CarbonylContact C-O 3.53Å; F51-L290 VanDerWaalsContact CA-O 3.31Å; F51-L290 WeakPolarHBondContact CA-O 3.48Å; R52-L290 PolarHBondContact N-O 3Å; P69-L290 HydrophobicContact CG-CD1 3.61Å; M72-L290 HydrophobicContact CE-CD1 3.97Å; M72-L290 HydrophobicContact SD-CD1 3.43Å; M72-L290 WeakPolarHBondContact SD-CD1 3.48Å; C168-L290 HydrophobicContact CB-CD1 3.89Å; C168-L290 HydrophobicContact CB-CD2 4.44Å; P287-L290 PolarHBondContact O-N 3.05Å; P287-L290 VanDerWaalsContact O-N 3.13Å; P288-L290 PolarHBondContact O-N 3.31Å
291I79.2Confident66.2Low8 Ų864.9 Ų64.94%0.04133%0.329CS..BIsolated β-bridgetrans-109.8132.3-178.2-43.7179.4000110.2V50 A198 V200 V286 P288 T293V50-I291 HydrophobicContact CG1-CG2 3.72Å; V50-I291 WeakPolarHBondContact O-CA 3.22Å; A198-I291 HydrophobicContact CB-CD1 3.56Å; V200-I291 HydrophobicContact CG2-CD1 3.69Å; V200-I291 HydrophobicContact CG2-CG1 4.18Å; V200-I291 HydrophobicContact CG2-CG2 4.41Å; V286-I291 HydrophobicContact CG2-CD1 3.74Å; V286-I291 HydrophobicContact CG2-CG1 3.81Å; P288-I291 PolarHBondContact O-N 2.94Å; I291-T293 WeakPolarHBondContact CG2-OG1 3.33Å; I291-T293 PolarHBondContact O-N 3.21Å
292I69.9Low63.7Low90 Ų9071 Ų7146%0.46236%0.358SS..  trans-74.9-11.5179.3-69.3178.4000112.6V50 F51 R52 K294V50-I292 PolarHBondContact O-N 3.09Å; F51-I292 WeakPolarHBondContact O-CD1 3.09Å; R52-I292 HydrophobicContact CB-CG1 4.29Å; I292-K294 PolarHBondContact O-N 2.79Å
293T57.6Low61.2Low32 Ų3277.4 Ų77.420%0.19638%0.381CS..  trans-59.5127-166.1-45.30000112.9I291 H295I291-T293 WeakPolarHBondContact CG2-OG1 3.33Å; I291-T293 PolarHBondContact O-N 3.21Å; T293-H295 HydrophobicContact CG2-CB 3.87Å; T293-H295 PolarHBondContact O-N 2.74Å
294K50.9Low58.6Low209 Ų20985.3 Ų85.391%0.90942%0.418SS*.SBendtrans-62.1-4174.3-64.5178.3178.5176.60114.3I292 F296I292-K294 PolarHBondContact O-N 2.79Å; K294-F296 PolarHBondContact O-N 3.26Å
295H46.2Very low56Low102 Ų10290.6 Ų90.647%0.47245%0.45SS..  trans-95.544.6-176.9-67.3-70.8000113.1T293 I297T293-H295 HydrophobicContact CG2-CB 3.87Å; T293-H295 PolarHBondContact O-N 2.74Å; H295-I297 PolarHBondContact O-N 2.86Å
296F43.4Very low53.4Low140 Ų14097.4 Ų97.461%0.61448%0.478SS*.  trans-7267.6159.5-88.5-85.4000110.7P288 K294 N298P288-F296 HydrophobicContact CB-CE1 3.88Å; P288-F296 HydrophobicContact CB-CZ 3.85Å; P288-F296 WeakPolarHBondContact O-CZ 3.05Å; K294-F296 PolarHBondContact O-N 3.26Å; F296-N298 VanDerWaalsContact C-N 3.27Å; F296-N298 PolarHBondContact O-N 3.44Å
297I39.5Very low50.7Low105 Ų105106.3 Ų106.354%0.53852%0.517SS..  trans-79.283.5171.4-56.5-179.8000108.2H295 T299H295-I297 PolarHBondContact O-N 2.86Å; I297-T299 VanDerWaalsContact C-N 3.27Å; I297-T299 PolarHBondContact O-N 3.45Å
298N33Very low48.1Very low97 Ų97114 Ų11452%0.51955%0.55SS..  trans50.617.1138.2-125.2-2000120.8F296 N300 N301F296-N298 VanDerWaalsContact C-N 3.27Å; F296-N298 PolarHBondContact O-N 3.44Å; N298-N300 PolarHBondContact O-N 3.45Å; N298-N300 VanDerWaalsContact O-N 3.07Å; N298-N301 PolarHBondContact O-N 2.82Å; N298-N301 PolarHBondContact OD1-ND2 2.99Å
299T42.6Very low45.7Very low62 Ų62121.8 Ų121.838%0.3858%0.581SS.*Hα-helixtrans-64.5-14.7-178.549.80000114.6I297 N301I297-T299 VanDerWaalsContact C-N 3.27Å; I297-T299 PolarHBondContact O-N 3.45Å; T299-N301 VanDerWaalsContact C-N 3.35Å
300N36.5Very low43.3Very low116 Ų116121.9 Ų121.962%0.6259%0.592SS**Hα-helixtrans-74.5-20.1169.9-77.3-9.1000113.7N298N298-N300 PolarHBondContact O-N 3.45Å; N298-N300 VanDerWaalsContact O-N 3.07Å
301N34.5Very low41.1Very low106 Ų106127 Ų12757%0.56762%0.618SS**Hα-helixtrans-93.3-27.6178-82.5-43.4000113.5N298 T299 T305N298-N301 PolarHBondContact O-N 2.82Å; N298-N301 PolarHBondContact OD1-ND2 2.99Å; T299-N301 VanDerWaalsContact C-N 3.35Å; N301-T305 PolarHBondContact O-OG1 2.8Å
302E36.6Very low38.7Very low129 Ų129135 Ų13560%0.60366%0.655SS**Hα-helixtrans-78-28.1-179.9-68.4-177.2147.600113.3H304 T305 E306E302-H304 PolarHBondContact O-N 2.77Å; E302-H304 VanDerWaalsContact O-N 3.09Å; E302-T305 PolarHBondContact O-N 2.76Å; E302-E306 PolarHBondContact O-N 3.49Å
303R35.7Very low36.8Very low146 Ų146142.2 Ų142.255%0.55168%0.677SS**THydrogen-bonded Turntrans-68.4-7.5180-71.4-177-176.9-175.63.4115
304H35Very low35.6Very low175 Ų175148.1 Ų148.181%0.8170%0.702SS**THydrogen-bonded Turntrans-109-1.8176.1-86.7-75.8000115.1E302E302-H304 PolarHBondContact O-N 2.77Å; E302-H304 VanDerWaalsContact O-N 3.09Å
305T32.9Very low34.6Very low113 Ų113144 Ų14469%0.69370%0.697SS**THydrogen-bonded Turntrans-119.3-15.5178.3350000115.1N301 E302 K307N301-T305 PolarHBondContact O-OG1 2.8Å; E302-T305 PolarHBondContact O-N 2.76Å; T305-K307 VanDerWaalsContact C-N 3.3Å; T305-K307 PolarHBondContact O-N 2.84Å; T305-K307 VanDerWaalsContact O-N 3.16Å
306E34.1Very low34Very low184 Ų184148.9 Ų148.986%0.8672%0.717SS**  trans-88.556171.3-103.9-169.8168.800114.1E302E302-E306 PolarHBondContact O-N 3.49Å
307K30Very low33.4Very low188 Ų188149.7 Ų149.782%0.81772%0.722SS**SBendtrans-114.3123.2151.5-72.4-175.6-179.7177.60107.7T305T305-K307 VanDerWaalsContact C-N 3.3Å; T305-K307 PolarHBondContact O-N 2.84Å; T305-K307 VanDerWaalsContact O-N 3.16Å
308Q30.5Very low33Very low195 Ų195152 Ų15291%0.91173%0.734SS**SBendtrans82.972.2-176.7-51.5178.2-9.700117.3
309K31.5Very low33Very low190 Ų190154.4 Ų154.483%0.82674%0.742SS**  trans-16088.6134.2-112.3165.8-170.8173.80112.2I311K309-I311 PolarHBondContact O-N 3.43Å; K309-I311 VanDerWaalsContact O-N 3.08Å
310T29.5Very low32.4Very low151 Ų151157.7 Ų157.793%0.92676%0.763SS**  trans-66.4101.5166.1270000110.1
311I33.4Very low32.2Very low130 Ų130158.5 Ų158.567%0.66777%0.772SS**  trans-120.2104.6162.3-60.6-179000107.6K309 R313K309-I311 PolarHBondContact O-N 3.43Å; K309-I311 VanDerWaalsContact O-N 3.08Å; I311-R313 PolarHBondContact O-N 3.12Å; I311-R313 VanDerWaalsContact O-N 3.09Å
312Q28.9Very low32.2Very low176 Ų176164.5 Ų164.582%0.82279%0.786SS**  trans-56.5113.3166.2-80.2177.9-22.500109.1Q314Q312-Q314 PolarHBondContact O-N 2.71Å
313R31.8Very low31.8Very low240 Ų240163.4 Ų163.491%0.90679%0.793SS**  trans-86.894.2159.9-75.4-174.3174.4177.30.9108.1I311I311-R313 PolarHBondContact O-N 3.12Å; I311-R313 VanDerWaalsContact O-N 3.09Å
314Q31Very low31.7Very low156 Ų156162.3 Ų162.373%0.72981%0.807SS**  trans-58.6149.7163.5-72-178-15.700110Q312 K316Q312-Q314 PolarHBondContact O-N 2.71Å; Q314-K316 PolarHBondContact O-N 3.49Å
315P31Very low31.5Very low124 Ų124161.2 Ų161.281%0.80581%0.808SS**  trans-61.6127.8170.427.2-33.4000109.3E317P315-E317 PolarHBondContact O-N 2.74Å
316K33.6Very low31.6Very low204 Ų204165 Ų16589%0.88781%0.814SS**  trans-7198.2178.5-106.1-175.6175.2-178.60110.2Q314 I318Q314-K316 PolarHBondContact O-N 3.49Å; K316-I318 PolarHBondContact O-N 2.84Å
317E29.2Very low31.4Very low156 Ų156162.7 Ų162.773%0.72981%0.806SS**  trans-65122.1162.3-166.3178.2-124.300108.9P315 Q319P315-E317 PolarHBondContact O-N 2.74Å; E317-Q319 VanDerWaalsContact C-N 3.32Å; E317-Q319 PolarHBondContact O-N 3.11Å; E317-Q319 PolarHBondContact OE2-NE2 3.5Å
318I32.1Very low31.6Very low154 Ų154162.3 Ų162.379%0.7981%0.807SS**  trans-82.282.8178.5-58.7178000108.2K316 T320K316-I318 PolarHBondContact O-N 2.84Å; I318-T320 PolarHBondContact O-N 3.47Å
319Q33Very low31.6Very low147 Ų147158.6 Ų158.669%0.68780%0.798SS**  trans-68.3116.6168.3-76.6-1705.900110.3E317 V321E317-Q319 VanDerWaalsContact C-N 3.32Å; E317-Q319 PolarHBondContact O-N 3.11Å; E317-Q319 PolarHBondContact OE2-NE2 3.5Å; Q319-V321 PolarHBondContact O-N 3.02Å
320T29.7Very low31.8Very low132 Ų132157.1 Ų157.181%0.8180%0.798SS**  trans-76.786170.8350000109.9I318 R322I318-T320 PolarHBondContact O-N 3.47Å; T320-R322 PolarHBondContact O-N 3.36Å; T320-R322 VanDerWaalsContact O-N 3.12Å
321V33.3Very low31.9Very low133 Ų133157 Ų15781%0.80679%0.792SS**  trans-64.7113.7170.9178.50000109.1Q319Q319-V321 PolarHBondContact O-N 3.02Å
322R33Very low32.1Very low232 Ų232156 Ų15688%0.87579%0.794SS**  trans-60.3145.1174.5-93.8179.3166.4129.4-6.3111.1T320T320-R322 PolarHBondContact O-N 3.36Å; T320-R322 VanDerWaalsContact O-N 3.12Å
323S29.3Very low32.4Very low106 Ų106152.8 Ų152.874%0.74179%0.791SS**  trans-50141.5171.947.70000113.5
324S32.2Very low32.8Very low122 Ų122149 Ų14985%0.85379%0.788SS**  trans-142.6105.8156.7-79.10000109.1
325N32.1Very low33.1Very low153 Ų153147.1 Ų147.182%0.81879%0.788SS**  trans-69.3131.6175.1-68.8-27.8000110.2
326K34.4Very low33.4Very low192 Ų192146.5 Ų146.584%0.83579%0.786SS**  trans-173.798.2135-103.6162-175.6-177.70112.5
327I29.7Very low33.9Very low135 Ų135142.4 Ų142.469%0.69278%0.78SS**  24.7113.7124-45.5167000115.4
328H34.5Very low34.1Very low180 Ų180144.8 Ų144.883%0.83378%0.784SS**  -171.9141.5108.8-97.6-67.5000113.6
329T30.2Very low34.4Very low118 Ų118142.9 Ų142.972%0.72477%0.772SS**  trans-63147.1178.1-240000113.7
330L35.8Very low34.6Very low158 Ų158144.1 Ų144.183%0.82778%0.775SS**  172.3126.7121.4-92.5154.5000114.7
331N32.5Very low34.8Very low149 Ų149143.2 Ų143.280%0.79777%0.774SS**  trans37.7143.7155.7-864.5000125.6
332P37.1Very low34.8Very low108 Ų108145.7 Ų145.770%0.70178%0.777SS**  trans-95.5158164.839.9-34.1000112.8
333S35.7Very low35Very low109 Ų109140 Ų14076%0.76277%0.77SS**  trans148.8110.3153.3-720000108.9
334D38.7Very low35.1Very low160 Ų160139.5 Ų139.586%0.85677%0.766SS**  trans170.3140.4149.5-85.7-21.4000108.3
335V38.3Very low35.1Very low117 Ų117142 Ų14271%0.70976%0.763SS**  cis-163.8112-14.8137.30000105.1
336S37.7Very low35.1Very low112 Ų112142.9 Ų142.978%0.78376%0.764SS**  trans53.4158.1145.676.10000125.5
337P42.9Very low35.1Very low117 Ų117137 Ų13776%0.7676%0.757SS**  trans-124.9178.2-171.544.7-30.2000115.6
338Y34.1Very low35.2Very low207 Ų207135 Ų13581%0.81276%0.761SS**  trans-161.2145.3163.7-114.7-98.9000108.7
339E37.6Very low35Very low114 Ų114133.7 Ų133.753%0.53376%0.76SS.*  cis-159.8157.9-24.2-121.7-164159.500110
340K38.6Very low35.3Very low173 Ų173135.9 Ų135.975%0.75277%0.766SS**  trans26146.6143-65.9170-169.3156.90121.1
341S33.5Very low35.1Very low113 Ų113136.6 Ų136.679%0.7977%0.765SS**  cis-154.113542.746.40000116.5
342Q33Very low35.3Very low184 Ų184133.7 Ų133.786%0.8675%0.754SS**  trans-86.4174.2149.9-66.5178.7-43.500109.3
343P36.9Very low35Very low113 Ų113135.4 Ų135.473%0.73476%0.757SS**  -155.1143.591.439.8-20.7000118.1
344S31.6Very low35.1Very low95 Ų95139.5 Ų139.566%0.66476%0.761SS**  trans67153.8131.272.40000121
345F32.3Very low34.9Very low176 Ų176140.9 Ų140.977%0.77276%0.76SS**  cis-153.3168.638.4-135.1-94.9000114
346M32.9Very low34.5Very low171 Ų171144.5 Ų144.584%0.84277%0.766SS**  trans-37.2162.4179.1-60.4167.914500119.5
347G32.8Very low34.2Very low67 Ų67147.8 Ų147.869%0.69177%0.774SS**  cis158.3177.2-2.500000113.8
348A33.1Very low33.6Very low95 Ų95146.7 Ų146.779%0.78577%0.769SS**  trans62.9152.1169.700000118.3
349D30.3Very low33.4Very low151 Ų151145.8 Ų145.881%0.80777%0.774SS**  cis-168.4-177.2-28.9-107.6-45.8000107.7
350I36.9Very low33Very low165 Ų165146.8 Ų146.885%0.84678%0.784SS**  trans92.383.3164.7-46.6172.3000117.1
351E30.5Very low32.7Very low173 Ų173146.1 Ų146.181%0.80879%0.787SS**  trans-71.5-177.5142.9-123.4-160.6128.600110.5
352P36.2Very low32.4Very low88 Ų88151.1 Ų151.157%0.57179%0.789SS**  cis-140-173.2-13.337.5-17.4000115.7
353N31.8Very low32.3Very low143 Ų143152 Ų15277%0.76579%0.79SS**  trans66.5113.2144.8-82.8-50.8000122
354K36.9Very low32.1Very low195 Ų195151.4 Ų151.485%0.84879%0.788SS**  -165.9117127-108.4157.3-170.3169.40114.9
355K34.7Very low32.1Very low189 Ų189155 Ų15582%0.82280%0.797SS**  trans41.6110141.5-57-179.9-179.7-176.50117.8
356K29.6Very low31.9Very low194 Ų194154 Ų15484%0.84380%0.799SS**  6090.973.8-165.3-178.6-170.4176.50113.6
357L32.1Very low31.9Very low180 Ų180151.3 Ų151.394%0.94279%0.792SS**  trans-147.598.6148.8-145.683.5000110.6
358S30.9Very low31.7Very low95 Ų95154.1 Ų154.166%0.66479%0.787SS**  trans-88.1147.4170.3500000110.7
359M29Very low31.7Very low187 Ų187153.8 Ų153.892%0.92177%0.77SS**  trans21.2111151.1-64.5175.4170.600118.6
360D30.3Very low31.7Very low136 Ų136150.4 Ų150.473%0.72775%0.753SS**  -163.8167.8128.4-137-29.6000112.6
361L32.1Very low31.4Very low158 Ų158145.9 Ų145.983%0.82774%0.736SS**  trans84.7100-166.6-7970.9000113.6
362R27.6Very low31.3Very low219 Ų219144.6 Ų144.683%0.82673%0.727SS**  cis66.4685.8-142.3-179-162.8-166.95.7117.1
363K30.7Very low31Very low202 Ų202145.9 Ų145.988%0.87873%0.734SS**  trans178.9141.7147.9-94.6151-175.31790105.4
364S31.7Very low31.1Very low100 Ų100145.3 Ų145.370%0.69974%0.736SS**  cis-153.4150.734.950.70000113.9
365M32.8Very low31.1Very low171 Ų171145.7 Ų145.784%0.84274%0.74SS**  trans21.5114.4136.8-64.2152.769.900116.7
366N28.1Very low31.1Very low154 Ų154143.7 Ų143.782%0.82474%0.738SS**  55.210052.1-151.37.8000112.9
367V32.6Very low31.2Very low116 Ų116141.1 Ų141.170%0.70373%0.732SS**  trans174113.2140.9154.20000108.8M369V367-M369 HydrophobicContact CG1-CG 4.16Å; V367-M369 HydrophobicContact CG1-SD 4.48Å
368H28.2Very low31.3Very low126 Ų126140.2 Ų140.258%0.58372%0.723SS**  trans-90132.4-179.4166.5-54000111.5N370 Q823H368-N370 PolarHBondContact CE1-OD1 3.47Å; H368-Q823 WeakPolarHBondContact O-CB 3.36Å; H368-Q823 WeakPolarHBondContact O-CG 3.36Å; H368-Q823 PolarHBondContact O-NE2 3Å
369M32.8Very low31.4Very low87 Ų87143.7 Ų143.743%0.42973%0.726SS.*BIsolated β-bridgetrans-160113.7177.2-73.1-154.2131.100114.2V367 S820 N822 Q823V367-M369 HydrophobicContact CG1-CG 4.16Å; V367-M369 HydrophobicContact CG1-SD 4.48Å; M369-S820 CarbonylContact C-O 3.5Å; M369-S820 CarbonylContact O-C 3.49Å; M369-N822 WeakPolarHBondContact CB-OD1 3.44Å; M369-N822 HydrophobicContact CE-CB 3.57Å; M369-N822 VanDerWaalsContact CE-OD1 3.29Å; M369-N822 WeakPolarHBondContact CE-OD1 3.44Å; M369-N822 HydrophobicContact CG-CB 4.29Å; M369-N822 WeakPolarHBondContact CG-OD1 3.39Å; M369-N822 HydrophobicContact SD-CB 4.23Å; M369-N822 VanDerWaalsContact SD-CG 3.52Å; M369-N822 PolarHBondContact SD-OD1 2.79Å; M369-Q823 HydrophobicContact CE-CB 3.94Å; M369-Q823 HydrophobicContact CE-CG 4.32Å; M369-Q823 VanDerWaalsContact CE-NE2 3.32Å; M369-Q823 VanDerWaalsContact CE-OE1 3.25Å; M369-Q823 HydrophobicContact CG-CB 4.06Å
370N30.6Very low31.7Very low81 Ų81140.6 Ų140.643%0.43371%0.713SS.*  trans-117.1130.7-17342.1-125000125.8H368 S820 I821 N822H368-N370 PolarHBondContact CE1-OD1 3.47Å; N370-S820 CarbonylContact C-O 2.82Å; N370-S820 WeakPolarHBondContact CA-O 3.39Å; N370-S820 PolarHBondContact N-O 2.95Å; N370-I821 CarbonylContact C-O 3.53Å; N370-I821 VanDerWaalsContact CA-C 3.41Å; N370-I821 WeakPolarHBondContact CA-O 3.3Å; N370-I821 PolarHBondContact N-O 2.72Å; N370-I821 PolarHBondContact ND2-O 3.07Å; N370-I821 CarbonylContact O-C 3.57Å; N370-N822 PolarHBondContact ND2-O 3.42Å
371S29.7Very low31.9Very low70 Ų70142.5 Ų142.549%0.4972%0.718SS.*  trans75.4115.2167.983.10000120.6S820 I821S371-S820 VanDerWaalsContact N-C 3.29Å; S371-S820 PolarHBondContact N-O 2.81Å; S371-I821 WeakPolarHBondContact O-CD1 3.46Å; S371-I821 WeakPolarHBondContact O-CG1 3.43Å; S371-I821 WeakPolarHBondContact O-CG2 3.43Å
372K29.8Very low32.1Very low145 Ų145142.1 Ų142.163%0.6372%0.717SS**  160.7111.7118.5-90.1173.6-179.7178.10115.2S820 I821K372-S820 PolarHBondContact N-OG 3.13Å; K372-I821 HydrophobicContact CB-CD1 4.06Å
373T29.3Very low32.6Very low116 Ų116136.6 Ų136.671%0.71271%0.709SS**  44122.2126.760.50000120.4
374T34.1Very low32.9Very low131 Ų131136.5 Ų136.580%0.80471%0.705SS**  -164.3109.8118.980000109.8
375E35.8Very low33.1Very low203 Ų203138.5 Ų138.595%0.94971%0.706SS**  trans-78.6143154.8-86-170.2138.300108.9
376L35.1Very low33.4Very low147 Ų147135.2 Ų135.277%0.7770%0.697SS**  trans-126.6139.7-173.8-112.8169.6000108.1
377L32.6Very low33.7Very low139 Ų139132.5 Ų132.573%0.72869%0.691SS**  trans92.9135.3175.5-72.162.8000113.9
378H33.4Very low34Very low161 Ų161137.1 Ų137.175%0.74570%0.702SS**  cis-150.5127.416.2-128.944.8000107.7
379K33.5Very low34.5Very low168 Ų168138 Ų13873%0.7371%0.711SS**  24.3132.692.6-85.2-164.7165.6178.40114.7
380N35.4Very low35.2Very low122 Ų122138 Ų13865%0.65272%0.717SS**  cis-168.5170.716-132.74000111.8
381Q35Very low36Very low176 Ų176137.7 Ų137.782%0.82272%0.722SS**  trans87.698157.6-71.4169.6-27.900121.3
382D34.6Very low36.9Very low151 Ų151141.4 Ų141.481%0.80773%0.734SS**  trans-73.2-165.5148.9-37.6-91.3000111.4
383P39.8Very low37.9Very low102 Ų102140.2 Ų140.266%0.66273%0.734SS**  cis-135.4172.8-12.525.4-1.4000115.9
384Y36.5Very low38.8Very low201 Ų201141.1 Ų141.179%0.78873%0.731SS**  160.1104.5124.2-100.4-92.7000114.6
385I35.7Very low39.8Very low141 Ų141138.9 Ų138.972%0.72372%0.72SS**  34.6139.1121.5-51.5176.4000119.2
386P38Very low40.6Very low102 Ų102132 Ų13266%0.66269%0.694SS**  cis-141.5171.1-22.741.9-23.4000117.1
387S34.8Very low41.6Very low98 Ų98131 Ų13169%0.68569%0.689SS**  trans38.3116.7143.7670000122.8
388F40.2Very low42.7Very low212 Ų212130.3 Ų130.393%0.9369%0.685SS**  trans-147132.1131.1-95.5-76.4000110.5
389N37.9Very low43.9Very low144 Ų144124.4 Ų124.477%0.7767%0.668SS**  trans-84.5138.7-179.3-98.1-32.6000112.1
390P47.5Very low45.5Very low88 Ų88123.9 Ų123.957%0.57167%0.666SS**  trans-126.959.7145.238-27.7000111.2I392 L393P390-I392 PolarHBondContact O-N 3.25Å; P390-L393 PolarHBondContact O-N 3.45Å
391S47.3Very low47.2Very low75 Ų75120.1 Ų120.152%0.52466%0.655SS.*THydrogen-bonded Turntrans-66.817.5-178.2500000115.8
392I48.4Very low49.1Very low147 Ų147114.9 Ų114.975%0.75464%0.639SS**THydrogen-bonded Turntrans-115.8-25.6179.9-62.7175.6000111.4P390P390-I392 PolarHBondContact O-N 3.25Å
393L50.3Low51.3Low120 Ų120109.6 Ų109.663%0.62862%0.62SS**Hα-helixtrans-83.2-30.7179.2-82.3161.2000113.5P390 S395 S396 L397P390-L393 PolarHBondContact O-N 3.45Å; L393-S395 PolarHBondContact O-N 3.34Å; L393-S396 WeakPolarHBondContact O-CB 3.34Å; L393-S396 PolarHBondContact O-N 2.81Å; L393-L397 PolarHBondContact O-N 3.28Å
394Q49.3Very low53.3Low136 Ų136110 Ų11064%0.63662%0.615SS**Hα-helixtrans-64.2-37.8177.2-73.8-176.6-31.800112.6S396 L397 I398Q394-S396 PolarHBondContact O-N 3.43Å; Q394-L397 PolarHBondContact O-N 3.33Å; Q394-I398 WeakPolarHBondContact O-CD1 3.36Å; Q394-I398 WeakPolarHBondContact O-CG1 3.35Å; Q394-I398 PolarHBondContact O-N 3.48Å
395S54.1Low55.2Low84 Ų84107.2 Ų107.259%0.58761%0.608SS**Hα-helixtrans-61.5-32.1175.9-54.50000112.8L393 G399L393-S395 PolarHBondContact O-N 3.34Å; S395-G399 PolarHBondContact O-N 3.47Å
396S54.2Low57.4Low57 Ų57103.9 Ų103.940%0.39959%0.591SS.*Hα-helixtrans-72.8-46.7175.6-161.90000111.2L393 Q394 I398 G399 F400L393-S396 WeakPolarHBondContact O-CB 3.34Å; L393-S396 PolarHBondContact O-N 2.81Å; Q394-S396 PolarHBondContact O-N 3.43Å; S396-I398 VanDerWaalsContact C-N 3.31Å; S396-I398 PolarHBondContact O-N 3.2Å; S396-G399 WeakPolarHBondContact O-CA 3.37Å; S396-G399 PolarHBondContact O-N 3.46Å; S396-G399 VanDerWaalsContact O-N 3.08Å; S396-F400 VanDerWaalsContact O-CD2 3.3Å; S396-F400 WeakPolarHBondContact O-CD2 3.42Å; S396-F400 PolarHBondContact O-N 3.2Å
397L54.9Low59.6Low127 Ų127104.1 Ų104.167%0.66559%0.586SS**Hα-helixtrans-58.7-37.8175.8-90.2145.2000113.3L393 Q394 G401L393-L397 PolarHBondContact O-N 3.28Å; Q394-L397 PolarHBondContact O-N 3.33Å; L397-G401 PolarHBondContact O-N 3.29Å
398I56.3Low62Low124 Ų124104 Ų10464%0.63658%0.577SS**Hα-helixtrans-69.5-37.8175-66.6162.2000111Q394 S396 S402Q394-I398 WeakPolarHBondContact O-CD1 3.36Å; Q394-I398 WeakPolarHBondContact O-CG1 3.35Å; Q394-I398 PolarHBondContact O-N 3.48Å; S396-I398 VanDerWaalsContact C-N 3.31Å; S396-I398 PolarHBondContact O-N 3.2Å; I398-S402 PolarHBondContact O-N 3.01Å; I398-S402 PolarHBondContact O-OG 3.33Å
399G58Low64Low38 Ų3895.8 Ų95.839%0.39255%0.545SS..Hα-helixtrans-60.5-51.9171.500000112.5S395 S396 G401 S402 G403S395-G399 PolarHBondContact O-N 3.47Å; S396-G399 WeakPolarHBondContact O-CA 3.37Å; S396-G399 PolarHBondContact O-N 3.46Å; S396-G399 VanDerWaalsContact O-N 3.08Å; G399-G401 PolarHBondContact O-N 3.3Å; G399-S402 PolarHBondContact O-N 3.24Å; G399-S402 PolarHBondContact O-OG 3.1Å; G399-G403 PolarHBondContact O-N 3.49Å
400F67.4Low66.3Low157 Ų15793.4 Ų93.469%0.68953%0.532SS*.Hα-helixtrans-62.2-40.4177.3-82.1-74.2000112.7S396 G403 L404S396-F400 VanDerWaalsContact O-CD2 3.3Å; S396-F400 WeakPolarHBondContact O-CD2 3.42Å; S396-F400 PolarHBondContact O-N 3.2Å; F400-G403 PolarHBondContact O-N 2.05Å; F400-L404 WeakPolarHBondContact O-CB 3.27Å; F400-L404 PolarHBondContact O-N 2.97Å
401G71.1Confident68.2Low42 Ų4293.4 Ų93.443%0.43353%0.526SS..Hα-helixtrans-61-45.1175.800000112.9L397 G399 L404 F405L397-G401 PolarHBondContact O-N 3.29Å; G399-G401 PolarHBondContact O-N 3.3Å; G401-L404 PolarHBondContact O-N 2.86Å; G401-F405 WeakPolarHBondContact O-CB 3.5Å; G401-F405 PolarHBondContact O-N 2.91Å
402S75.1Confident69.9Low67 Ų6796 Ų9647%0.46953%0.528SS..Hα-helixtrans-67.2-39.4176.865.30000112.9I398 G399 F405 I406I398-S402 PolarHBondContact O-N 3.01Å; I398-S402 PolarHBondContact O-OG 3.33Å; G399-S402 PolarHBondContact O-N 3.24Å; G399-S402 PolarHBondContact O-OG 3.1Å; S402-F405 PolarHBondContact O-N 2.88Å; S402-I406 VanDerWaalsContact O-CG1 3.29Å; S402-I406 WeakPolarHBondContact O-CG1 3.28Å; S402-I406 PolarHBondContact O-N 3.16Å
403G79.8Confident71.7Confident40 Ų4091 Ų9141%0.41250%0.503SS..Hα-helixtrans-63-43.5174.600000112.9G399 F400 I406 L407G399-G403 PolarHBondContact O-N 3.49Å; F400-G403 PolarHBondContact O-N 2.05Å; G403-I406 PolarHBondContact O-N 2.98Å; G403-L407 WeakPolarHBondContact O-CB 3.15Å; G403-L407 PolarHBondContact O-N 2.64Å
404L82.3Confident73.3Confident109 Ų10989.3 Ų89.357%0.57150%0.497SS*.Hα-helixtrans-66.9-38.2177.1-163.9112.1000111.9F400 G401 L407 L408F400-L404 WeakPolarHBondContact O-CB 3.27Å; F400-L404 PolarHBondContact O-N 2.97Å; G401-L404 PolarHBondContact O-N 2.86Å; L404-L407 WeakPolarHBondContact O-CB 3.29Å; L404-L407 PolarHBondContact O-N 3.32Å; L404-L408 HydrophobicContact CD2-CD1 4.01Å; L404-L408 WeakPolarHBondContact O-CB 3.37Å; L404-L408 WeakPolarHBondContact O-CG 3.44Å; L404-L408 PolarHBondContact O-N 3.47Å
405F76.2Confident75Confident144 Ų14486.3 Ų86.363%0.63249%0.485SS*.Hα-helixtrans-64.2-44.3174.8-172.7-97.3000111.9G401 S402 L408 C409G401-F405 WeakPolarHBondContact O-CB 3.5Å; G401-F405 PolarHBondContact O-N 2.91Å; S402-F405 PolarHBondContact O-N 2.88Å; F405-L408 PolarHBondContact O-N 2.93Å; F405-C409 PolarHBondContact O-N 2.98Å; F405-C409 PolarHBondContact O-SG 2.8Å
406I83.3Confident76.3Confident71 Ų7186.4 Ų86.436%0.36448%0.479SS..Hα-helixtrans-63-42.3174.7-68.5165.1000110.8S402 G403 L408 C409 I410S402-I406 VanDerWaalsContact O-CG1 3.29Å; S402-I406 WeakPolarHBondContact O-CG1 3.28Å; S402-I406 PolarHBondContact O-N 3.16Å; G403-I406 PolarHBondContact O-N 2.98Å; I406-L408 PolarHBondContact O-N 3.11Å; I406-C409 PolarHBondContact O-N 3.02Å; I406-I410 HydrophobicContact CG2-CD1 3.88Å; I406-I410 WeakPolarHBondContact O-CG1 3.41Å; I406-I410 PolarHBondContact O-N 3.22Å
407L83.9Confident77.7Confident107 Ų10788.8 Ų88.856%0.5649%0.485SS*.Hα-helixtrans-58.9-46.3175.6-165.294.3000111.4G403 L404 I410 L411G403-L407 WeakPolarHBondContact O-CB 3.15Å; G403-L407 PolarHBondContact O-N 2.64Å; L404-L407 WeakPolarHBondContact O-CB 3.29Å; L404-L407 PolarHBondContact O-N 3.32Å; L407-I410 PolarHBondContact O-N 2.78Å; L407-L411 WeakPolarHBondContact O-CB 3.44Å; L407-L411 PolarHBondContact O-N 2.88Å
408L84.2Confident78.9Confident96 Ų9689.7 Ų89.750%0.50348%0.481SS..Hα-helixtrans-63.2-40.7176.7-74.9168.4000112.5L404 F405 I406 L411 F412L404-L408 HydrophobicContact CD2-CD1 4.01Å; L404-L408 WeakPolarHBondContact O-CB 3.37Å; L404-L408 WeakPolarHBondContact O-CG 3.44Å; L404-L408 PolarHBondContact O-N 3.47Å; F405-L408 PolarHBondContact O-N 2.93Å; I406-L408 PolarHBondContact O-N 3.11Å; L408-L411 PolarHBondContact O-N 2.87Å; L408-F412 WeakPolarHBondContact O-CB 3.38Å; L408-F412 PolarHBondContact O-N 2.79Å
409C83Confident79.9Confident38 Ų3891.8 Ų91.826%0.25748%0.481SS..Hα-helixtrans-61.9-43.7174.4-71.90000112.1F405 I406 F412 I413F405-C409 PolarHBondContact O-N 2.98Å; F405-C409 PolarHBondContact O-SG 2.8Å; I406-C409 PolarHBondContact O-N 3.02Å; C409-F412 PolarHBondContact O-N 3.24Å; C409-I413 WeakPolarHBondContact O-CD1 3.4Å; C409-I413 VanDerWaalsContact O-CG1 3.29Å; C409-I413 WeakPolarHBondContact O-CG1 3.5Å; C409-I413 PolarHBondContact O-N 3.48Å
410I85.3Confident80.7Confident94 Ų9494.6 Ų94.648%0.48248%0.482SS..Hα-helixtrans-62.4-44.7175.1-67.7165.1000110.3I406 L407 F412 I413 V414I406-I410 HydrophobicContact CG2-CD1 3.88Å; I406-I410 WeakPolarHBondContact O-CG1 3.41Å; I406-I410 PolarHBondContact O-N 3.22Å; L407-I410 PolarHBondContact O-N 2.78Å; I410-F412 VanDerWaalsContact C-N 3.34Å; I410-F412 PolarHBondContact O-N 2.91Å; I410-I413 PolarHBondContact O-N 2.76Å; I410-V414 WeakPolarHBondContact O-CG2 3.41Å; I410-V414 PolarHBondContact O-N 3.34Å
411L87.7Confident81Confident88 Ų8894 Ų9446%0.46148%0.476SS..Hα-helixtrans-63.3-39.9179.4-145.8162.9000111.3L407 L408 V414 I415L407-L411 WeakPolarHBondContact O-CB 3.44Å; L407-L411 PolarHBondContact O-N 2.88Å; L408-L411 PolarHBondContact O-N 2.87Å; L411-V414 PolarHBondContact O-N 3.31Å; L411-I415 HydrophobicContact CD2-CD1 3.55Å; L411-I415 HydrophobicContact CD2-CG1 4.1Å; L411-I415 VanDerWaalsContact O-CG1 3.32Å; L411-I415 WeakPolarHBondContact O-CG1 3.24Å; L411-I415 PolarHBondContact O-N 2.83Å
412F83.6Confident81Confident130 Ų13094.7 Ų94.757%0.5747%0.47SS*.Hα-helixtrans-64.4-42.5173.9-168-101.8000112.3L408 C409 I410 V414 I415 L416L408-F412 WeakPolarHBondContact O-CB 3.38Å; L408-F412 PolarHBondContact O-N 2.79Å; C409-F412 PolarHBondContact O-N 3.24Å; I410-F412 VanDerWaalsContact C-N 3.34Å; I410-F412 PolarHBondContact O-N 2.91Å; F412-V414 VanDerWaalsContact C-N 3.35Å; F412-V414 PolarHBondContact O-N 3.07Å; F412-I415 PolarHBondContact O-N 3.47Å; F412-L416 HydrophobicContact CD1-CD1 3.84Å; F412-L416 HydrophobicContact CD1-CG 4.24Å; F412-L416 HydrophobicContact CE1-CD1 3.63Å; F412-L416 HydrophobicContact CE1-CD2 4.47Å; F412-L416 HydrophobicContact CE1-CG 4.08Å; F412-L416 WeakPolarHBondContact O-CG 3.32Å; F412-L416 PolarHBondContact O-N 3.44Å
413I85.5Confident80.6Confident41 Ų4196.2 Ų96.221%0.2147%0.473CS..Hα-helixtrans-62.5-41.9174.2-69.2162.8000110.8M18 C409 I410 L416 I417M18-I413 HydrophobicContact CE-CD1 4.06Å; M18-I413 HydrophobicContact CE-CG2 3.84Å; C409-I413 WeakPolarHBondContact O-CD1 3.4Å; C409-I413 VanDerWaalsContact O-CG1 3.29Å; C409-I413 WeakPolarHBondContact O-CG1 3.5Å; C409-I413 PolarHBondContact O-N 3.48Å; I410-I413 PolarHBondContact O-N 2.76Å; I413-L416 PolarHBondContact O-N 3.13Å; I413-I417 HydrophobicContact CG2-CD1 3.78Å; I413-I417 HydrophobicContact CG2-CG1 4.46Å; I413-I417 WeakPolarHBondContact O-CB 3.49Å; I413-I417 VanDerWaalsContact O-CG1 3.29Å; I413-I417 WeakPolarHBondContact O-CG1 3.48Å; I413-I417 PolarHBondContact O-N 3.46Å
414V85.1Confident79.4Confident86 Ų86100.4 Ų100.452%0.52148%0.48SS..Hα-helixtrans-62.6-41.9174.2170.90000111.2I410 L411 F412 I417 Y418I410-V414 WeakPolarHBondContact O-CG2 3.41Å; I410-V414 PolarHBondContact O-N 3.34Å; L411-V414 PolarHBondContact O-N 3.31Å; F412-V414 VanDerWaalsContact C-N 3.35Å; F412-V414 PolarHBondContact O-N 3.07Å; V414-I417 PolarHBondContact O-N 2.93Å; V414-Y418 WeakPolarHBondContact O-CB 3.29Å; V414-Y418 PolarHBondContact O-N 2.82Å
415I85Confident78.1Confident73 Ų7399.1 Ų99.137%0.37447%0.471SS..Hα-helixtrans-63.3-40.8174.8-71164.5000111.6L411 F412 Y418 R419L411-I415 HydrophobicContact CD2-CD1 3.55Å; L411-I415 HydrophobicContact CD2-CG1 4.1Å; L411-I415 VanDerWaalsContact O-CG1 3.32Å; L411-I415 WeakPolarHBondContact O-CG1 3.24Å; L411-I415 PolarHBondContact O-N 2.83Å; F412-I415 PolarHBondContact O-N 3.47Å; I415-Y418 PolarHBondContact O-N 3.3Å; I415-R419 WeakPolarHBondContact O-CB 3.21Å; I415-R419 PolarHBondContact O-N 2.83Å
416L81.5Confident76.9Confident86 Ų8696.2 Ų96.245%0.4547%0.465SS..Hα-helixtrans-66.2-41.9176.1-72.6177.7000112.1F412 I413 R419 K420F412-L416 HydrophobicContact CD1-CD1 3.84Å; F412-L416 HydrophobicContact CD1-CG 4.24Å; F412-L416 HydrophobicContact CE1-CD1 3.63Å; F412-L416 HydrophobicContact CE1-CD2 4.47Å; F412-L416 HydrophobicContact CE1-CG 4.08Å; F412-L416 WeakPolarHBondContact O-CG 3.32Å; F412-L416 PolarHBondContact O-N 3.44Å; I413-L416 PolarHBondContact O-N 3.13Å; L416-R419 PolarHBondContact O-N 2.98Å; L416-K420 WeakPolarHBondContact O-CB 3.5Å; L416-K420 PolarHBondContact O-N 2.82Å
417I82.3Confident75.3Confident106 Ų10698.4 Ų98.454%0.54447%0.474SS..Hα-helixtrans-65.2-42.8174.8-68.6167.3000110.1I413 V414 K420 Y421I413-I417 HydrophobicContact CG2-CD1 3.78Å; I413-I417 HydrophobicContact CG2-CG1 4.46Å; I413-I417 WeakPolarHBondContact O-CB 3.49Å; I413-I417 VanDerWaalsContact O-CG1 3.29Å; I413-I417 WeakPolarHBondContact O-CG1 3.48Å; I413-I417 PolarHBondContact O-N 3.46Å; V414-I417 PolarHBondContact O-N 2.93Å; I417-K420 PolarHBondContact O-N 2.78Å; I417-Y421 VanDerWaalsContact O-CB 3.24Å; I417-Y421 WeakPolarHBondContact O-CB 3.29Å; I417-Y421 PolarHBondContact O-N 2.84Å
418Y81Confident73.4Confident146 Ų14699.8 Ų99.857%0.57348%0.479SS*.Hα-helixtrans-64.9-40177.2-172.6-103.7000111.9V414 I415 N422V414-Y418 WeakPolarHBondContact O-CB 3.29Å; V414-Y418 PolarHBondContact O-N 2.82Å; I415-Y418 PolarHBondContact O-N 3.3Å; Y418-N422 WeakPolarHBondContact CE1-ND2 3.36Å; Y418-N422 VanDerWaalsContact CZ-ND2 3.34Å; Y418-N422 VanDerWaalsContact O-CB 3.31Å; Y418-N422 WeakPolarHBondContact O-CB 3.29Å; Y418-N422 PolarHBondContact O-N 3.25Å; Y418-N422 PolarHBondContact OH-ND2 3.45Å
419R76.5Confident71.3Confident169 Ų169102 Ų10264%0.63849%0.485SS*.Hα-helixtrans-65.2-43.2170.6-84.3-178.1160.7172.1-5.4112.5I415 L416 Y421 N423I415-R419 WeakPolarHBondContact O-CB 3.21Å; I415-R419 PolarHBondContact O-N 2.83Å; L416-R419 PolarHBondContact O-N 2.98Å; R419-Y421 VanDerWaalsContact C-N 3.34Å; R419-N423 WeakPolarHBondContact O-CB 3.34Å; R419-N423 VanDerWaalsContact O-CG 3.24Å; R419-N423 PolarHBondContact O-N 3.29Å; R419-N423 PolarHBondContact O-OD1 3.32Å
420K75.2Confident69.2Low96 Ų96102.7 Ų102.742%0.41749%0.49SS..Hα-helixtrans-67.8-35.1177.1-170.1162-173.2158.50111.7D29 L416 I417 K424D29-K420 IonicContact OD2-NZ 3.41Å; D29-K420 PolarHBondContact OD2-NZ 3.28Å; L416-K420 WeakPolarHBondContact O-CB 3.5Å; L416-K420 PolarHBondContact O-N 2.82Å; I417-K420 PolarHBondContact O-N 2.78Å; K420-K424 WeakPolarHBondContact O-CB 3.38Å; K420-K424 WeakPolarHBondContact O-CG 3.41Å; K420-K424 PolarHBondContact O-N 3.24Å
421Y73.5Confident67Low144 Ų144105.5 Ų105.557%0.56550%0.501SS*.Hα-helixtrans-67.4-53173.6-173.2-99000110.8I417 R419 N423 K424 H425I417-Y421 VanDerWaalsContact O-CB 3.24Å; I417-Y421 WeakPolarHBondContact O-CB 3.29Å; I417-Y421 PolarHBondContact O-N 2.84Å; R419-Y421 VanDerWaalsContact C-N 3.34Å; Y421-N423 PolarHBondContact O-N 2.88Å; Y421-K424 PolarHBondContact O-N 2.98Å; Y421-H425 AromaticContact CE1-CD2 3.77Å; Y421-H425 AromaticContact CZ-CD2 3.72Å; Y421-H425 WeakPolarHBondContact O-CB 3.48Å; Y421-H425 PolarHBondContact O-N 3.02Å
422N72.3Confident64.6Low57 Ų57109.7 Ų109.731%0.30552%0.518SS..Hα-helixtrans-60.5-45.6176.9-79.51.7000111.7Y418 K424 H425 T426Y418-N422 WeakPolarHBondContact CE1-ND2 3.36Å; Y418-N422 VanDerWaalsContact CZ-ND2 3.34Å; Y418-N422 VanDerWaalsContact O-CB 3.31Å; Y418-N422 WeakPolarHBondContact O-CB 3.29Å; Y418-N422 PolarHBondContact O-N 3.25Å; Y418-N422 PolarHBondContact OH-ND2 3.45Å; N422-K424 PolarHBondContact O-N 2.89Å; N422-H425 CarbonylContact O-C 3.53Å; N422-H425 PolarHBondContact O-N 3.37Å; N422-T426 WeakPolarHBondContact O-CB 3.35Å; N422-T426 WeakPolarHBondContact O-CG2 3.33Å; N422-T426 PolarHBondContact O-N 3.45Å; N422-T426 PolarHBondContact O-OG1 3.39Å
423N64.9Low62.1Low100 Ų100106.8 Ų106.854%0.53552%0.518SS..Hα-helixtrans-59.2-45.1177.3-77.418.3000111.8R419 Y421 H425 T426 E427R419-N423 WeakPolarHBondContact O-CB 3.34Å; R419-N423 VanDerWaalsContact O-CG 3.24Å; R419-N423 PolarHBondContact O-N 3.29Å; R419-N423 PolarHBondContact O-OD1 3.32Å; Y421-N423 PolarHBondContact O-N 2.88Å; N423-H425 VanDerWaalsContact C-N 3.33Å; N423-H425 PolarHBondContact O-N 2.8Å; N423-T426 WeakPolarHBondContact CA-OG1 3.38Å; N423-T426 CarbonylContact O-C 3.59Å; N423-T426 PolarHBondContact O-N 3.5Å; N423-T426 PolarHBondContact O-OG1 2.88Å; N423-E427 WeakPolarHBondContact O-CB 3.44Å; N423-E427 WeakPolarHBondContact O-CG 3.3Å; N423-E427 PolarHBondContact O-N 2.85Å
424K56.2Low59.4Low128 Ų128108.2 Ų108.256%0.55753%0.532SS*.Hα-helixtrans-65.5-35.2173.8-77.9-166.2170.4-160.70112.7K420 Y421 N422 E427 M428K420-K424 WeakPolarHBondContact O-CB 3.38Å; K420-K424 WeakPolarHBondContact O-CG 3.41Å; K420-K424 PolarHBondContact O-N 3.24Å; Y421-K424 PolarHBondContact O-N 2.98Å; N422-K424 PolarHBondContact O-N 2.89Å; K424-E427 PolarHBondContact O-N 2.88Å; K424-M428 WeakPolarHBondContact O-CB 3.49Å; K424-M428 PolarHBondContact O-N 3.24Å
425H53.9Low56.7Low82 Ų82112.5 Ų112.538%0.3854%0.543SS..Hα-helixtrans-74.5-29.6177.8-130.3-44.9000112.7Y421 N422 N423 K429Y421-H425 AromaticContact CE1-CD2 3.77Å; Y421-H425 AromaticContact CZ-CD2 3.72Å; Y421-H425 WeakPolarHBondContact O-CB 3.48Å; Y421-H425 PolarHBondContact O-N 3.02Å; N422-H425 CarbonylContact O-C 3.53Å; N422-H425 PolarHBondContact O-N 3.37Å; N423-H425 VanDerWaalsContact C-N 3.33Å; N423-H425 PolarHBondContact O-N 2.8Å; H425-K429 WeakPolarHBondContact O-CB 3.49Å; H425-K429 VanDerWaalsContact O-CG 3.28Å; H425-K429 WeakPolarHBondContact O-CG 3.49Å; H425-K429 PolarHBondContact O-N 3.3Å
426T51.4Low54Low83 Ų83113.8 Ų113.851%0.50956%0.559SS.*Hα-helixtrans-82.8-25171.253.50000112.4N422 N423 K429 S430N422-T426 WeakPolarHBondContact O-CB 3.35Å; N422-T426 WeakPolarHBondContact O-CG2 3.33Å; N422-T426 PolarHBondContact O-N 3.45Å; N422-T426 PolarHBondContact O-OG1 3.39Å; N423-T426 WeakPolarHBondContact CA-OG1 3.38Å; N423-T426 CarbonylContact O-C 3.59Å; N423-T426 PolarHBondContact O-N 3.5Å; N423-T426 PolarHBondContact O-OG1 2.88Å; T426-K429 CarbonylContact O-C 3.59Å; T426-S430 WeakPolarHBondContact O-CA 3.4Å; T426-S430 WeakPolarHBondContact O-CB 3.44Å; T426-S430 PolarHBondContact O-N 3.31Å
427E48.9Very low51.5Low117 Ų117115.2 Ų115.255%0.54757%0.567SS.*Hα-helixtrans-71.8-46.2167.2-83.3-176.8124.700110.3N423 K424 S430 Q431N423-E427 WeakPolarHBondContact O-CB 3.44Å; N423-E427 WeakPolarHBondContact O-CG 3.3Å; N423-E427 PolarHBondContact O-N 2.85Å; K424-E427 PolarHBondContact O-N 2.88Å; E427-S430 CarbonylContact O-C 3.57Å; E427-S430 PolarHBondContact O-N 2.91Å; E427-S430 VanDerWaalsContact O-N 3.12Å; E427-Q431 WeakPolarHBondContact O-CB 3.48Å; E427-Q431 WeakPolarHBondContact O-CG 3.36Å; E427-Q431 PolarHBondContact O-N 2.96Å
428M43.7Very low48.7Very low135 Ų135118.4 Ų118.467%0.66558%0.58SS**Hα-helixtrans-66.1-37.8173.5-79.1-173156.900112.4K424 S430 H432K424-M428 WeakPolarHBondContact O-CB 3.49Å; K424-M428 PolarHBondContact O-N 3.24Å; M428-S430 VanDerWaalsContact C-N 3.34Å; M428-H432 WeakPolarHBondContact O-CB 3.08Å; M428-H432 PolarHBondContact O-N 3.29Å
429K41.1Very low46Very low142 Ų142116.2 Ų116.262%0.61759%0.585SS**Hα-helixtrans-77.2-14170.1-74.2-177.1172.5-175.80113.7H425 T426 A433H425-K429 WeakPolarHBondContact O-CB 3.49Å; H425-K429 VanDerWaalsContact O-CG 3.28Å; H425-K429 WeakPolarHBondContact O-CG 3.49Å; H425-K429 PolarHBondContact O-N 3.3Å; T426-K429 CarbonylContact O-C 3.59Å; K429-A433 CarbonylContact O-C 3.49Å; K429-A433 WeakPolarHBondContact O-CA 2.77Å; K429-A433 WeakPolarHBondContact O-CB 3.25Å; K429-A433 PolarHBondContact O-N 3.48Å
430S39.7Very low43.4Very low53 Ų53112.5 Ų112.537%0.37158%0.584SS.*Hα-helixtrans-83.7-40.1170.5173.50000109.9T426 E427 M428 H432 S434T426-S430 WeakPolarHBondContact O-CA 3.4Å; T426-S430 WeakPolarHBondContact O-CB 3.44Å; T426-S430 PolarHBondContact O-N 3.31Å; E427-S430 CarbonylContact O-C 3.57Å; E427-S430 PolarHBondContact O-N 2.91Å; E427-S430 VanDerWaalsContact O-N 3.12Å; M428-S430 VanDerWaalsContact C-N 3.34Å; S430-H432 VanDerWaalsContact C-N 3.31Å; S430-H432 PolarHBondContact O-N 2.95Å; S430-S434 CarbonylContact O-C 3.46Å; S430-S434 VanDerWaalsContact O-CA 3.26Å; S430-S434 WeakPolarHBondContact O-CA 3.45Å; S430-S434 WeakPolarHBondContact O-CB 3.49Å; S430-S434 PolarHBondContact O-N 3.32Å; S430-S434 PolarHBondContact O-OG 2.98Å; S430-S434 PolarHBondContact OG-OG 3.41Å; S430-S434 VanDerWaalsContact OG-OG 3.06Å
431Q38.9Very low40.9Very low154 Ų154113.1 Ų113.172%0.7260%0.596SS**Hα-helixtrans-75.8-17.5175.2-69.3177.8-14.600113.1E427E427-Q431 WeakPolarHBondContact O-CB 3.48Å; E427-Q431 WeakPolarHBondContact O-CG 3.36Å; E427-Q431 PolarHBondContact O-N 2.96Å
432H37.3Very low38.6Very low175 Ų175111.9 Ų111.981%0.8160%0.598SS**Hα-helixtrans-111.6-5.7170.6-81.4-76.1000116.1M428 S430M428-H432 WeakPolarHBondContact O-CB 3.08Å; M428-H432 PolarHBondContact O-N 3.29Å; S430-H432 VanDerWaalsContact C-N 3.31Å; S430-H432 PolarHBondContact O-N 2.95Å
433A30.7Very low36.3Very low69 Ų69114 Ų11457%0.5762%0.617SS**Hα-helixtrans-144.518.7175.700000114.5K429K429-A433 CarbonylContact O-C 3.49Å; K429-A433 WeakPolarHBondContact O-CA 2.77Å; K429-A433 WeakPolarHBondContact O-CB 3.25Å; K429-A433 PolarHBondContact O-N 3.48Å
434S28.3Very low34.4Very low72 Ų72117.1 Ų117.150%0.50363%0.626SS.*  trans-121.3125.8153.388.90000107.5S430S430-S434 CarbonylContact O-C 3.46Å; S430-S434 VanDerWaalsContact O-CA 3.26Å; S430-S434 WeakPolarHBondContact O-CA 3.45Å; S430-S434 WeakPolarHBondContact O-CB 3.49Å; S430-S434 PolarHBondContact O-N 3.32Å; S430-S434 PolarHBondContact O-OG 2.98Å; S430-S434 PolarHBondContact OG-OG 3.41Å; S430-S434 VanDerWaalsContact OG-OG 3.06Å
435K29.3Very low32.8Very low175 Ų175116.7 Ų116.776%0.76164%0.639SS**SBendcis-68.51361.5-61.1164.7-177.4174.90111.4N437K435-N437 PolarHBondContact O-N 3.33Å
436S26.8Very low31.5Very low101 Ų101120.6 Ų120.671%0.70666%0.657SS**  trans-59.4103.7135.851.60000104.9E438S436-E438 PolarHBondContact O-N 3.37Å
437N28.8Very low30.3Very low115 Ų115121.6 Ų121.662%0.61567%0.667SS**  trans-61.497.9158.6-71.9-14.5000104.6K435 C439K435-N437 PolarHBondContact O-N 3.33Å; N437-C439 PolarHBondContact O-N 2.92Å
438E24.5Very low29.3Very low174 Ų174122.8 Ų122.881%0.81368%0.677SS**  trans-53.994.3134.3-78.9-171.7144.900104.5S436 S440S436-E438 PolarHBondContact O-N 3.37Å; E438-S440 PolarHBondContact O-N 2.92Å
439C23.4Very low28.6Very low100 Ų100123.1 Ų123.168%0.67668%0.682SS**  trans-54.491.3140-680000104.1N437 T441N437-C439 PolarHBondContact O-N 2.92Å; C439-T441 PolarHBondContact O-N 3.41Å; C439-T441 PolarHBondContact O-OG1 2.98Å
440S22.7Very low28Very low90 Ų90123.3 Ų123.363%0.62969%0.689SS**  trans-62.78415560.20000104.3E438 I442E438-S440 PolarHBondContact O-N 2.92Å; S440-I442 PolarHBondContact O-N 3.34Å
441T23.6Very low27.3Very low109 Ų109133.1 Ų133.167%0.66972%0.719SS**  trans-65.785.9168.5-44.80000104.2C439 C443C439-T441 PolarHBondContact O-N 3.41Å; C439-T441 PolarHBondContact O-OG1 2.98Å; T441-C443 VanDerWaalsContact CG2-SG 3.58Å; T441-C443 PolarHBondContact O-N 3.05Å
442I23.3Very low26.8Very low119 Ų119130 Ų13061%0.6171%0.714SS**  trans-70.280.6168.5-60.5176.3000104.2S440 F444S440-I442 PolarHBondContact O-N 3.34Å; I442-F444 HydrophobicContact CG2-CD2 4.1Å; I442-F444 HydrophobicContact CG2-CE1 4.44Å; I442-F444 HydrophobicContact CG2-CE2 3.8Å; I442-F444 HydrophobicContact CG2-CZ 3.99Å; I442-F444 PolarHBondContact O-N 3.48Å
443C24.2Very low26.5Very low102 Ų102128 Ų12869%0.68971%0.714SS**  trans-62.492.6165.4-67.20000106T441 S445T441-C443 VanDerWaalsContact CG2-SG 3.58Å; T441-C443 PolarHBondContact O-N 3.05Å; C443-S445 PolarHBondContact O-N 2.91Å; C443-S445 VanDerWaalsContact O-N 3.08Å
444F25Very low26.3Very low165 Ų165132.7 Ų132.772%0.72473%0.728SS**  trans-57.2117.8161.4-75.2-80.4000106.8I442 H446I442-F444 HydrophobicContact CG2-CD2 4.1Å; I442-F444 HydrophobicContact CG2-CE1 4.44Å; I442-F444 HydrophobicContact CG2-CE2 3.8Å; I442-F444 HydrophobicContact CG2-CZ 3.99Å; I442-F444 PolarHBondContact O-N 3.48Å; F444-H446 VanDerWaalsContact C-N 3.26Å; F444-H446 PolarHBondContact O-N 3.4Å
445S24.4Very low26.3Very low118 Ų118136.1 Ų136.183%0.82574%0.74SS**  trans-6788.5175.454.50000108.8C443 S447C443-S445 PolarHBondContact O-N 2.91Å; C443-S445 VanDerWaalsContact O-N 3.08Å; S445-S447 PolarHBondContact O-N 2.91Å; S445-S447 VanDerWaalsContact O-N 3.1Å
446H25.1Very low26.2Very low165 Ų165132.1 Ų132.176%0.76473%0.734SS**  trans-65.3105.3158.3-79.2-81.5000107.2F444 N448F444-H446 VanDerWaalsContact C-N 3.26Å; F444-H446 PolarHBondContact O-N 3.4Å; H446-N448 PolarHBondContact O-N 2.87Å; H446-N448 VanDerWaalsContact O-N 3.08Å
447S27.3Very low26.2Very low104 Ų104137.3 Ų137.373%0.72774%0.744SS**  trans-62.3107.5162.350.50000107.5S445 D449S445-S447 PolarHBondContact O-N 2.91Å; S445-S447 VanDerWaalsContact O-N 3.1Å; S447-D449 VanDerWaalsContact C-N 3.31Å; S447-D449 PolarHBondContact O-N 3.08Å
448N27.2Very low26.1Very low141 Ų141135.5 Ų135.575%0.75475%0.753SS**  trans-69.689.8169.9-81.8-27.4000109H446H446-N448 PolarHBondContact O-N 2.87Å; H446-N448 VanDerWaalsContact O-N 3.08Å
449D28.6Very low26.1Very low142 Ų142134.7 Ų134.776%0.75975%0.753SS**  trans-139149.9155.9-79.8-52.8000108.1S447S447-D449 VanDerWaalsContact C-N 3.31Å; S447-D449 PolarHBondContact O-N 3.08Å
450D29.5Very low26.3Very low146 Ų146139.5 Ų139.578%0.78177%0.765SS**  trans67.958.8178.3-62.3-22.8000118.9S452D450-S452 VanDerWaalsContact C-N 3.33Å; D450-S452 PolarHBondContact O-N 3.18Å; D450-S452 VanDerWaalsContact O-N 3.16Å
451W25.3Very low26.4Very low260 Ų260142.1 Ų142.199%0.98577%0.769SS**  trans-72.483.6144.1-91.259.4000110.9
452S27.1Very low26.5Very low88 Ų88142.4 Ų142.462%0.61577%0.771SS**  trans-156.8155.6158.271.80000114.2D450D450-S452 VanDerWaalsContact C-N 3.33Å; D450-S452 PolarHBondContact O-N 3.18Å; D450-S452 VanDerWaalsContact O-N 3.16Å
453T31.5Very low26.6Very low133 Ų133142.3 Ų142.382%0.81678%0.781SS**  trans64.773.2174.254.80000118.3N455T453-N455 PolarHBondContact O-N 3.34Å
454I26.7Very low26.7Very low167 Ų167144.9 Ų144.986%0.85679%0.786SS**  trans-62.2117141.7-66167.3000108
455N27.5Very low26.9Very low144 Ų144142.6 Ų142.677%0.7779%0.786SS**  trans-164115.2147.2-108.7-25.6000115.1T453T453-N455 PolarHBondContact O-N 3.34Å
456S27.8Very low27Very low91 Ų91145 Ų14564%0.63678%0.784SS**  trans46.3123.9140.969.80000122
457K26.7Very low27.3Very low211 Ų211144 Ų14492%0.91778%0.783SS**SBendtrans73.4112.9151-62.8174.9179.1177.90117.9
458G26.5Very low27.5Very low77 Ų77143.8 Ų143.879%0.79478%0.779SS**  trans97.860.8145.400000116.5
459L25.4Very low27.7Very low157 Ų157143.9 Ų143.982%0.82278%0.779SS**  trans-129.8114.2162.7-77.1173.5000111.3M461L459-M461 PolarHBondContact O-N 3Å
460H26.8Very low27.9Very low201 Ų201140.2 Ų140.293%0.93176%0.763SS**  trans-58.6117.7149.8-88.4-113.8000107.8
461M24.7Very low28Very low144 Ų144141.1 Ų141.171%0.70977%0.768SS**  trans-142.9114.7162.9-81.5-142.891.700111.1L459 S463L459-M461 PolarHBondContact O-N 3Å; M461-S463 PolarHBondContact O-N 3.26Å
462T25.6Very low28.2Very low116 Ų116135.8 Ų135.871%0.71276%0.759SS**  trans27.584.9136.555.90000116.2I464T462-I464 PolarHBondContact O-N 3.46Å; T462-I464 VanDerWaalsContact O-N 3.11Å
463S26.4Very low28.4Very low117 Ų117136.7 Ų136.782%0.81876%0.755SS**  trans-67.5107.1163.851.20000109.6M461 T465M461-S463 PolarHBondContact O-N 3.26Å; S463-T465 PolarHBondContact O-N 3.19Å
464I26.7Very low28.3Very low155 Ų155138.7 Ų138.780%0.79575%0.753SS**  trans-40126.3169.1-63.3159.2000109.9T462 E466T462-I464 PolarHBondContact O-N 3.46Å; T462-I464 VanDerWaalsContact O-N 3.11Å; I464-E466 PolarHBondContact O-N 3.31Å
465T27.4Very low28.5Very low117 Ų117136.5 Ų136.572%0.71874%0.737SS**  trans-59.5125.4177.417.60000110.6S463 I467S463-T465 PolarHBondContact O-N 3.19Å; T465-I467 PolarHBondContact O-N 3.22Å
466E27.9Very low28.8Very low170 Ų170134.5 Ų134.579%0.79473%0.726SS**  trans-66.2121.2-176.2-60.9175.4144.900110I464 P468I464-E466 PolarHBondContact O-N 3.31Å; E466-P468 VanDerWaalsContact O-CD 3.24Å; E466-P468 WeakPolarHBondContact O-CD 3.35Å
467I30.8Very low29Very low143 Ų143131.6 Ų131.673%0.73371%0.705SS**  trans-84.7111.5169.2-61171.9000107.1T465 L469T465-I467 PolarHBondContact O-N 3.22Å; I467-L469 PolarHBondContact O-N 3.27Å; I467-L469 VanDerWaalsContact O-N 3.16Å
468P30.5Very low29.6Very low100 Ų100127.1 Ų127.165%0.64970%0.698SS**  trans-74.5108.8175.329.8-32.5000109.3E466E466-P468 VanDerWaalsContact O-CD 3.24Å; E466-P468 WeakPolarHBondContact O-CD 3.35Å
469L32.1Very low30.2Very low143 Ų143126.3 Ų126.375%0.74968%0.675SS**  trans-58128.1166.2-92.475.3000108.7I467 N471I467-L469 PolarHBondContact O-N 3.27Å; I467-L469 VanDerWaalsContact O-N 3.16Å; L469-N471 PolarHBondContact O-N 3.13Å
470P32.6Very low30.7Very low65 Ų65120.4 Ų120.442%0.42265%0.646SS.*  trans-69.9131.4175.628.6-32.9000110.2D472P470-D472 PolarHBondContact O-N 2.84Å
471N31.1Very low31.5Very low165 Ų165119.2 Ų119.288%0.88264%0.638SS**THydrogen-bonded Turntrans-74.214.7-173.4-80.2-31000115L469L469-N471 PolarHBondContact O-N 3.13Å
472D31.3Very low32.1Very low148 Ų148116.1 Ų116.179%0.79162%0.624SS**THydrogen-bonded Turntrans-101.65.8-166.6-62.6-50.3000115P470P470-D472 PolarHBondContact O-N 2.84Å
473I30.5Very low32.6Very low106 Ų106114.8 Ų114.854%0.54462%0.617SS.*  trans-10196172.8-47.2179000109.8F475I473-F475 HydrophobicContact CB-CD2 3.93Å; I473-F475 HydrophobicContact CB-CE2 3.61Å; I473-F475 HydrophobicContact CB-CZ 4.06Å; I473-F475 HydrophobicContact CD1-CE2 4.21Å; I473-F475 HydrophobicContact CD1-CZ 3.97Å; I473-F475 HydrophobicContact CG1-CE2 4.49Å; I473-F475 HydrophobicContact CG2-CD1 3.9Å; I473-F475 HydrophobicContact CG2-CD2 3.57Å; I473-F475 HydrophobicContact CG2-CE1 3.8Å; I473-F475 HydrophobicContact CG2-CE2 3.46Å; I473-F475 VanDerWaalsContact CG2-CE2 3.46Å; I473-F475 HydrophobicContact CG2-CG 3.8Å; I473-F475 HydrophobicContact CG2-CZ 3.58Å; I473-F475 WeakPolarHBondContact O-CD2 3.32Å; I473-F475 PolarHBondContact O-N 3.47Å
474K29.4Very low33.2Very low176 Ų176113 Ų11377%0.76560%0.601SS**  trans-65.684.3158.4-75.3-179.2179.11740108.7L476K474-L476 HydrophobicContact CB-CD1 4.38Å; K474-L476 WeakPolarHBondContact O-CD1 3.28Å; K474-L476 PolarHBondContact O-N 3.17Å; K474-L476 VanDerWaalsContact O-N 3.11Å
475F31.1Very low33.7Very low120 Ų120110.7 Ų110.753%0.52659%0.591SS.*  trans-65.1112.7164.9-62.9-89.3000107.2I473 T484I473-F475 HydrophobicContact CB-CD2 3.93Å; I473-F475 HydrophobicContact CB-CE2 3.61Å; I473-F475 HydrophobicContact CB-CZ 4.06Å; I473-F475 HydrophobicContact CD1-CE2 4.21Å; I473-F475 HydrophobicContact CD1-CZ 3.97Å; I473-F475 HydrophobicContact CG1-CE2 4.49Å; I473-F475 HydrophobicContact CG2-CD1 3.9Å; I473-F475 HydrophobicContact CG2-CD2 3.57Å; I473-F475 HydrophobicContact CG2-CE1 3.8Å; I473-F475 HydrophobicContact CG2-CE2 3.46Å; I473-F475 VanDerWaalsContact CG2-CE2 3.46Å; I473-F475 HydrophobicContact CG2-CG 3.8Å; I473-F475 HydrophobicContact CG2-CZ 3.58Å; I473-F475 WeakPolarHBondContact O-CD2 3.32Å; I473-F475 PolarHBondContact O-N 3.47Å; F475-T484 HydrophobicContact CB-CG2 4.43Å; F475-T484 WeakPolarHBondContact CB-OG1 3.35Å; F475-T484 WeakPolarHBondContact O-CG2 3.48Å; F475-T484 PolarHBondContact O-N 3Å; F475-T484 VanDerWaalsContact O-N 3.1Å; F475-T484 PolarHBondContact O-OG1 2.96Å
476L34Very low34Very low103 Ų103108.5 Ų108.554%0.53958%0.579SS.*BIsolated β-bridgetrans-79.8133.9165.9-84.772.7000107K474 P478K474-L476 HydrophobicContact CB-CD1 4.38Å; K474-L476 WeakPolarHBondContact O-CD1 3.28Å; K474-L476 PolarHBondContact O-N 3.17Å; K474-L476 VanDerWaalsContact O-N 3.11Å; L476-P478 WeakPolarHBondContact O-CD 3.49Å
477C31.8Very low34.1Very low30 Ų30103 Ų10320%0.20356%0.559CS.*  trans-61120.3162.1177.60000108.2I479 C480 K481 L482C477-I479 PolarHBondContact O-N 2.96Å; C477-I479 VanDerWaalsContact O-N 3.12Å; C477-C480 HydrophobicContact CB-CB 4.05Å; C477-C480 PolarHBondContact O-N 2.93Å; C477-C480 PolarHBondContact SG-SG 2.89Å; C477-K481 PolarHBondContact O-N 3.12Å; C477-L482 PolarHBondContact N-O 3.25Å; C477-L482 VanDerWaalsContact N-O 3.14Å
478P38.6Very low34.2Very low116 Ų116100 Ų10075%0.75355%0.55SS**THydrogen-bonded Turntrans-65-19.8-174.625.1-33.7000112.9L476L476-P478 WeakPolarHBondContact O-CD 3.49Å
479I40.3Very low34.2Very low61 Ų61103.3 Ų103.331%0.31356%0.559SS.*THydrogen-bonded Turntrans-90.6-35.6179.4-57.7174.1000111.4C477C477-I479 PolarHBondContact O-N 2.96Å; C477-I479 VanDerWaalsContact O-N 3.12Å
480C35.9Very low33.9Very low32 Ų32103.5 Ų103.522%0.21656%0.559CS.*THydrogen-bonded Turntrans-111.1-11.1-167.1-44.60000114.6C477 L482C477-C480 HydrophobicContact CB-CB 4.05Å; C477-C480 PolarHBondContact O-N 2.93Å; C477-C480 PolarHBondContact SG-SG 2.89Å; C480-L482 HydrophobicContact CB-CB 4.4Å; C480-L482 HydrophobicContact CB-CD1 3.74Å; C480-L482 PolarHBondContact O-N 2.93Å
481K43Very low33.7Very low176 Ų176106.5 Ų106.577%0.76558%0.576SS**  trans53.83.4-168.2-69.9-174.1176.6-179.60116.1C477C477-K481 PolarHBondContact O-N 3.12Å
482L37Very low33.6Very low80 Ų80104.6 Ų104.642%0.41957%0.566SS.*  trans-67.3139.2176.4-89.6118.4000111.1C477 C480 T484C477-L482 PolarHBondContact N-O 3.25Å; C477-L482 VanDerWaalsContact N-O 3.14Å; C480-L482 HydrophobicContact CB-CB 4.4Å; C480-L482 HydrophobicContact CB-CD1 3.74Å; C480-L482 PolarHBondContact O-N 2.93Å; L482-T484 PolarHBondContact O-N 2.98Å
483P35.6Very low33.5Very low87 Ų87105.5 Ų105.557%0.56557%0.57SS**BIsolated β-bridgetrans-68.7127.8169.329.3-32.7000109.5N485P483-N485 PolarHBondContact O-N 3.07Å
484T38.6Very low33.6Very low79 Ų79107.7 Ų107.749%0.48558%0.578SS.*SBendtrans-77.570.3176.460.70000111.6F475 L482F475-T484 HydrophobicContact CB-CG2 4.43Å; F475-T484 WeakPolarHBondContact CB-OG1 3.35Å; F475-T484 WeakPolarHBondContact O-CG2 3.48Å; F475-T484 PolarHBondContact O-N 3Å; F475-T484 VanDerWaalsContact O-N 3.1Å; F475-T484 PolarHBondContact O-OG1 2.96Å; L482-T484 PolarHBondContact O-N 2.98Å
485N38.4Very low33.8Very low107 Ų107106.9 Ų106.957%0.57257%0.574SS**  trans-131.472.3157.9-163.8-10000109.1P483 C487P483-N485 PolarHBondContact O-N 3.07Å; N485-C487 PolarHBondContact O-N 2.88Å
486P33.4Very low33.7Very low72 Ų72108.9 Ų108.947%0.46858%0.579SS.*THydrogen-bonded Turntrans-779.3-166.932.7-36.6000114.4
487C29.3Very low33.9Very low55 Ų55110.2 Ų110.237%0.37258%0.583SS.*THydrogen-bonded Turntrans-116.9-1.3-172.5-63.20000114.5N485 I546N485-C487 PolarHBondContact O-N 2.88Å; C487-I546 HydrophobicContact CB-CD1 4.26Å
488S34.7Very low34.3Very low79 Ų79112.9 Ų112.955%0.55260%0.595SS**SBendtrans-102.34.2-176.568.50000115.5
489M29.9Very low34.5Very low169 Ų169115.8 Ų115.883%0.83360%0.598SS**  trans-136.777179-74.9-173.417000112T491M489-T491 PolarHBondContact O-N 3.09Å
490I26.4Very low34.5Very low147 Ų147115.8 Ų115.875%0.75460%0.599SS**  trans-86.189.6161.6-57.3174.5000107.4
491T28.4Very low34.5Very low128 Ų128114.9 Ų114.979%0.78559%0.593SS**SBendtrans-165.7-32.3154.126.10000115M489M489-T491 PolarHBondContact O-N 3.09Å
492D28.7Very low34.4Very low125 Ų125107.8 Ų107.867%0.66856%0.562SS**  trans-114.4118.2-169.7-78.1-61.7000115.4H494D492-H494 VanDerWaalsContact C-N 3.32Å; D492-H494 PolarHBondContact O-N 3.05Å
493L27.7Very low34.2Very low168 Ų168105.5 Ų105.588%0.8855%0.553SS**  trans-83.161.9-171.7-159.695000112.6K495L493-K495 PolarHBondContact O-N 2.81Å
494H33.2Very low34.5Very low151 Ų151104.8 Ų104.870%0.69954%0.542SS*.  trans-76.694.4-179.7-74.5-68.7000113D492 Y496D492-H494 VanDerWaalsContact C-N 3.32Å; D492-H494 PolarHBondContact O-N 3.05Å; H494-Y496 PolarHBondContact O-N 3.29Å; H494-Y496 VanDerWaalsContact O-N 3.12Å
495K33.1Very low34.5Very low160 Ų160105.9 Ų105.970%0.69654%0.544SS*.  trans-61.1108.3159.7-79.3-174173-174.20109.6L493L493-K495 PolarHBondContact O-N 2.81Å
496Y31Very low34.7Very low161 Ų161104.9 Ų104.963%0.63154%0.538SS*.  trans-92125170.3-113.8-87000110.7H494H494-Y496 PolarHBondContact O-N 3.29Å; H494-Y496 VanDerWaalsContact O-N 3.12Å
497H36.4Very low35Very low131 Ų131105.7 Ų105.761%0.60655%0.546SS*.BIsolated β-bridgetrans-109131.9177.1-126-63.1000109.7
498N41.1Very low35.5Very low86 Ų86108.2 Ų108.246%0.4656%0.556SS.*  trans-114.3163.3160.6-172.8-10.8000107.5N500 C501N498-N500 PolarHBondContact O-N 3.14Å; N498-N500 VanDerWaalsContact O-N 3.14Å; N498-C501 PolarHBondContact N-O 3.01Å
499E41.7Very low35.6Very low177 Ų177109.6 Ų109.683%0.82756%0.561SS**SBendtrans-61.2-17179-61.5179.8179.400113.8
500N41.2Very low35.9Very low62 Ų62105.8 Ų105.833%0.33255%0.547SS..SBendtrans-130.4-14.5-174-59.9-88000115.4N498 F523N498-N500 PolarHBondContact O-N 3.14Å; N498-N500 VanDerWaalsContact O-N 3.14Å; N500-F523 PolarHBondContact O-N 3.15Å
501C36.4Very low36.8Very low12 Ų12102.2 Ų102.28%0.08155%0.546CS..EExtended strand (participates in β ladder)trans-144.2138.1-175.7-51.50000110.9N498 E521 C528N498-C501 PolarHBondContact N-O 3.01Å; C501-E521 WeakPolarHBondContact CA-O 3.29Å; C501-C528 HydrophobicContact CB-CB 4.5Å; C501-C528 WeakPolarHBondContact CB-SG 3.49Å; C501-C528 WeakPolarHBondContact SG-CB 3.29Å; C501-C528 CovalentContact SG-SG 2.05Å; C501-C528 PolarHBondContact SG-SG 2.94Å
502Q39.9Very low37Very low27 Ų27103.3 Ų103.313%0.12655%0.548CS..EExtended strand (participates in β ladder)trans-114.8129.9173.4176.7175.9-31.800109.6H504 E521Q502-H504 PolarHBondContact NE2-CE1 2.84Å; Q502-H504 VanDerWaalsContact NE2-CE1 3.33Å; Q502-H504 PolarHBondContact NE2-NE2 3.46Å; Q502-E521 HydrophobicContact CB-CB 4.28Å; Q502-E521 PolarHBondContact N-O 2.92Å; Q502-E521 PolarHBondContact NE2-OE2 3.22Å; Q502-E521 PolarHBondContact O-N 2.9Å
503C32.7Very low36.9Very low33 Ų33101.4 Ų101.422%0.22354%0.537CS..EExtended strand (participates in β ladder)trans-105.3128.6-178.1-63.30000111.2H519C503-H519 CarbonylContact C-O 3.45Å; C503-H519 WeakPolarHBondContact CA-O 3.39Å
504H41.9Very low37.1Very low72 Ų7297.5 Ų97.533%0.33352%0.517SS..EExtended strand (participates in β ladder)trans-114.2138.1171.8-67.5-99.1000110.6Q502 L518 H519 E521Q502-H504 PolarHBondContact NE2-CE1 2.84Å; Q502-H504 VanDerWaalsContact NE2-CE1 3.33Å; Q502-H504 PolarHBondContact NE2-NE2 3.46Å; H504-L518 CarbonylContact O-C 3.56Å; H504-L518 WeakPolarHBondContact O-CA 3.43Å; H504-H519 HydrophobicContact CB-CB 4.03Å; H504-H519 PolarHBondContact N-O 3.03Å; H504-H519 PolarHBondContact O-N 3.12Å; H504-E521 IonicContact CD2-OE2 3.61Å; H504-E521 PolarHBondContact CD2-OE2 2.92Å; H504-E521 IonicContact NE2-OE1 3.38Å; H504-E521 PolarHBondContact NE2-OE1 2.96Å; H504-E521 CovalentContact NE2-OE2 1.81Å; H504-E521 IonicContact NE2-OE2 1.81Å; H504-E521 PolarHBondContact NE2-OE2 3.41Å
505I38.5Very low37.2Very low101 Ų10193.8 Ų93.852%0.51850%0.501SS..EExtended strand (participates in β ladder)trans-110.9110.5171.5-59.6175.3000107.1A517 L518I505-A517 WeakPolarHBondContact CA-O 3.28Å; I505-L518 HydrophobicContact CD1-CD1 4.43Å; I505-L518 HydrophobicContact CG1-CD1 4.06Å; I505-L518 HydrophobicContact CG1-CG 4.46Å
506N43.4Very low37.2Very low86 Ų8688.2 Ų88.246%0.4648%0.482SS..EExtended strand (participates in β ladder)trans-99.6116.6173.6-76.5-14.7000109.2C516 A517N506-C516 WeakPolarHBondContact O-CA 3.49Å; N506-A517 HydrophobicContact CB-CB 4.46Å; N506-A517 PolarHBondContact N-O 3.49Å; N506-A517 PolarHBondContact O-N 3.03Å
507S39.8Very low37.5Very low90 Ų9082.7 Ų82.763%0.62947%0.47SS*.EExtended strand (participates in β ladder)trans-98.8110.1171.459.40000110.4I515S507-I515 CarbonylContact C-O 3.47Å; S507-I515 WeakPolarHBondContact CA-O 3.12Å
508N39.7Very low37.7Very low108 Ų10881 Ų8158%0.57846%0.464SS*.EExtended strand (participates in β ladder)trans-108.7124.9173.2-79.1-11.5000110.5I515N508-I515 PolarHBondContact N-O 2.84Å; N508-I515 WeakPolarHBondContact O-CB 3.47Å; N508-I515 PolarHBondContact O-N 3.03Å
509T35.9Very low38Very low108 Ų10881.9 Ų81.966%0.66347%0.466SS*.EExtended strand (participates in β ladder)trans-83.8119.5170.247.40000110.3L513 N514T509-L513 WeakPolarHBondContact CA-O 3.12Å; T509-N514 WeakPolarHBondContact CG2-OD1 3.46Å
510V36.2Very low38.2Very low88 Ų8877.1 Ų77.153%0.53344%0.444SS..EExtended strand (participates in β ladder)trans-122.799172.6-177.30000108.6N512 L513 I515V510-N512 PolarHBondContact O-N 3.14Å; V510-L513 PolarHBondContact N-O 3.27Å; V510-L513 WeakPolarHBondContact O-CB 3.37Å; V510-L513 PolarHBondContact O-N 2.99Å; V510-I515 HydrophobicContact CB-CD1 4.14Å; V510-I515 HydrophobicContact CG2-CD1 3.79Å
511G46.6Very low38.5Very low72 Ų7278.2 Ų78.274%0.74245%0.447SS*.THydrogen-bonded Turntrans62.9-130.4-167.500000110.8L513G511-L513 VanDerWaalsContact C-N 3.28Å; G511-L513 PolarHBondContact O-N 2.92Å
512N31.4Very low39Very low152 Ų15281.5 Ų81.581%0.81347%0.466SS*.THydrogen-bonded Turntrans-856.8176.7-66-0.9000113.6V510V510-N512 PolarHBondContact O-N 3.14Å
513L28.1Very low39.1Very low84 Ų8485.5 Ų85.544%0.4448%0.484SS..EExtended strand (participates in β ladder)trans-98.4123.5-179.7-68.7125.8000111.3T509 V510 G511T509-L513 WeakPolarHBondContact CA-O 3.12Å; V510-L513 PolarHBondContact N-O 3.27Å; V510-L513 WeakPolarHBondContact O-CB 3.37Å; V510-L513 PolarHBondContact O-N 2.99Å; G511-L513 VanDerWaalsContact C-N 3.28Å; G511-L513 PolarHBondContact O-N 2.92Å
514N31.8Very low39.8Very low87 Ų8790.5 Ų90.547%0.46551%0.508SS..EExtended strand (participates in β ladder)trans-84.4116.3162.5-75.3-12.5000108.9T509T509-N514 WeakPolarHBondContact CG2-OD1 3.46Å
515I34.2Very low39.9Very low72 Ų7293 Ų9337%0.36953%0.534SS..EExtended strand (participates in β ladder)trans-104.2114.5175.3-54.4174.9000108S507 N508 V510S507-I515 CarbonylContact C-O 3.47Å; S507-I515 WeakPolarHBondContact CA-O 3.12Å; N508-I515 PolarHBondContact N-O 2.84Å; N508-I515 WeakPolarHBondContact O-CB 3.47Å; N508-I515 PolarHBondContact O-N 3.03Å; V510-I515 HydrophobicContact CB-CD1 4.14Å; V510-I515 HydrophobicContact CG2-CD1 3.79Å
516C33.7Very low39.8Very low44 Ų4494.4 Ų94.430%0.29754%0.536SS..EExtended strand (participates in β ladder)trans-99.1116.8172.7-70.10000109.8N506N506-C516 WeakPolarHBondContact O-CA 3.49Å
517A36.2Very low39.5Very low45 Ų4595.1 Ų95.137%0.37255%0.546SS..EExtended strand (participates in β ladder)trans-105.9133.4172.300000110.2I505 N506I505-A517 WeakPolarHBondContact CA-O 3.28Å; N506-A517 HydrophobicContact CB-CB 4.46Å; N506-A517 PolarHBondContact N-O 3.49Å; N506-A517 PolarHBondContact O-N 3.03Å
518L41Very low39.1Very low94 Ų9492.2 Ų92.249%0.49253%0.525SS..EExtended strand (participates in β ladder)trans-107.6106.7179.6-147123.4000109.5H504 I505H504-L518 CarbonylContact O-C 3.56Å; H504-L518 WeakPolarHBondContact O-CA 3.43Å; I505-L518 HydrophobicContact CD1-CD1 4.43Å; I505-L518 HydrophobicContact CG1-CD1 4.06Å; I505-L518 HydrophobicContact CG1-CG 4.46Å
519H46.7Very low38.7Very low105 Ų10591.9 Ų91.949%0.48653%0.53SS..EExtended strand (participates in β ladder)trans-95.8135.7-178.9-128.2-79.4000110.5C503 H504C503-H519 CarbonylContact C-O 3.45Å; C503-H519 WeakPolarHBondContact CA-O 3.39Å; H504-H519 HydrophobicContact CB-CB 4.03Å; H504-H519 PolarHBondContact N-O 3.03Å; H504-H519 PolarHBondContact O-N 3.12Å
520H46Very low38.4Very low78 Ų7893.3 Ų93.336%0.36153%0.53SS..EExtended strand (participates in β ladder)trans-110122.9170.5-6285.5000108.8
521E47.4Very low38Very low85 Ų8596 Ų9640%0.39755%0.547SS..EExtended strand (participates in β ladder)trans-102.6123.7168.9-74.3-178.3139.300109.4C501 Q502 H504C501-E521 WeakPolarHBondContact CA-O 3.29Å; Q502-E521 HydrophobicContact CB-CB 4.28Å; Q502-E521 PolarHBondContact N-O 2.92Å; Q502-E521 PolarHBondContact NE2-OE2 3.22Å; Q502-E521 PolarHBondContact O-N 2.9Å; H504-E521 IonicContact CD2-OE2 3.61Å; H504-E521 PolarHBondContact CD2-OE2 2.92Å; H504-E521 IonicContact NE2-OE1 3.38Å; H504-E521 PolarHBondContact NE2-OE1 2.96Å; H504-E521 CovalentContact NE2-OE2 1.81Å; H504-E521 IonicContact NE2-OE2 1.81Å; H504-E521 PolarHBondContact NE2-OE2 3.41Å
522T48.6Very low37Very low81 Ų8195 Ų9550%0.49754%0.537SS..EExtended strand (participates in β ladder)trans-85.4129.2172.147.70000110.6
523F40.3Very low36.8Very low111 Ų11197 Ų9749%0.48754%0.541SS..SBendtrans-92.8150.6162.7-87.3-95.7000110.6N500 S525N500-F523 PolarHBondContact O-N 3.15Å; F523-S525 PolarHBondContact O-N 3.5Å
524D47.8Very low36.9Very low137 Ų137101.3 Ų101.373%0.73356%0.559SS**THydrogen-bonded Turntrans51.343.3172.1-66-13.1000117.1K526D524-K526 PolarHBondContact O-N 3.23Å
525S44.5Very low36.6Very low126 Ų126106.1 Ų106.188%0.88158%0.578SS**THydrogen-bonded Turntrans51.915.5167.460.30000117.2F523F523-S525 PolarHBondContact O-N 3.5Å
526K36.4Very low36.4Very low130 Ų130110 Ų11057%0.56560%0.599SS**  trans-89.9132.7170-72.4173.7-175.3165.80109.8D524D524-K526 PolarHBondContact O-N 3.23Å
527P37.1Very low36.1Very low101 Ų101116.4 Ų116.466%0.65663%0.631SS**  trans-68.1135.4176.628-33.6000110.6C529P527-C529 PolarHBondContact O-N 3.48Å
528C32.5Very low35.5Very low28 Ų28118.1 Ų118.119%0.18964%0.64CS.*  trans-66.1101.4161.1-60.70000106.9C501 M530C501-C528 HydrophobicContact CB-CB 4.5Å; C501-C528 WeakPolarHBondContact CB-SG 3.49Å; C501-C528 WeakPolarHBondContact SG-CB 3.29Å; C501-C528 CovalentContact SG-SG 2.05Å; C501-C528 PolarHBondContact SG-SG 2.94Å; C528-M530 PolarHBondContact O-N 3.27Å
529C30.3Very low34.8Very low101 Ų101118.1 Ų118.168%0.68265%0.648SS**  trans-60.3107.4-163.6-66.80000114.4P527 T531P527-C529 PolarHBondContact O-N 3.48Å; C529-T531 PolarHBondContact O-N 3.01Å
530M28.8Very low33.9Very low138 Ų138117.2 Ų117.268%0.6865%0.647SS**  trans-68.3119.4160.2-72.8-93.1-103.900109.8C528 G532C528-M530 PolarHBondContact O-N 3.27Å; M530-G532 PolarHBondContact O-N 3.46Å
531T28.7Very low32.9Very low144 Ų144120 Ų12088%0.88366%0.663SS**SBendtrans-7875.9161.747.40000109.3C529C529-T531 PolarHBondContact O-N 3.01Å
532G26.3Very low31.9Very low52 Ų52125 Ų12554%0.53668%0.68SS.*SBendtrans175.7127178.700000110.2M530 H534M530-G532 PolarHBondContact O-N 3.46Å; G532-H534 PolarHBondContact O-N 3.41Å
533H26.1Very low30.8Very low193 Ų193127 Ų12789%0.89469%0.692SS**  trans-69.294.6179-83-75.6000111.2
534H30.1Very low30.1Very low175 Ų175128.7 Ų128.781%0.8170%0.704SS**  trans-150.2113146.2-90.3-68.6000109.6G532 D536G532-H534 PolarHBondContact O-N 3.41Å; H534-D536 PolarHBondContact O-N 2.91Å
535H27Very low29Very low189 Ų189130 Ų13088%0.87570%0.703SS**  trans-70.7108.5156.7-90.2-79.3000106.9
536D28.7Very low28.1Very low152 Ų152127.8 Ų127.881%0.81368%0.68SS**SBendtrans-172.1151.3143.5-95.8-32.8000110.4H534 S538H534-D536 PolarHBondContact O-N 2.91Å; D536-S538 PolarHBondContact O-N 3.44Å
537N26.7Very low27.6Very low179 Ų179127 Ų12796%0.95768%0.681SS**  trans-76.258.4179.6-75.7-29.4000111.6
538S25.1Very low27.2Very low81 Ų81126.6 Ų126.657%0.56668%0.677SS**  trans-81.1118.6175.9-176.50000110.7D536 D540D536-S538 PolarHBondContact O-N 3.44Å; S538-D540 WeakPolarHBondContact CB-OD1 3.37Å; S538-D540 PolarHBondContact O-N 2.97Å; S538-D540 VanDerWaalsContact O-N 3.15Å; S538-D540 PolarHBondContact OG-OD1 3.35Å
539S26.7Very low27Very low95 Ų95130 Ų13066%0.66470%0.699SS**  trans-7986.4164.332.90000109.3L541S539-L541 PolarHBondContact O-N 3.01Å
540D26.7Very low27Very low86 Ų86131.3 Ų131.346%0.4670%0.703SS.*  trans-61.7100.6-177.9-71-7.6000111.5S538 Y542S538-D540 WeakPolarHBondContact CB-OD1 3.37Å; S538-D540 PolarHBondContact O-N 2.97Å; S538-D540 VanDerWaalsContact O-N 3.15Å; S538-D540 PolarHBondContact OG-OD1 3.35Å; D540-Y542 HydrophobicContact CB-CD2 4.43Å; D540-Y542 HydrophobicContact CB-CE2 3.82Å; D540-Y542 VanDerWaalsContact O-CD2 3.3Å; D540-Y542 WeakPolarHBondContact O-CD2 3.49Å; D540-Y542 PolarHBondContact O-N 2.91Å
541L25.2Very low27Very low135 Ų135132.6 Ų132.671%0.70771%0.712SS**  trans-91.186.3-169.1-140.5133000110.2S539 T543S539-L541 PolarHBondContact O-N 3.01Å; L541-T543 HydrophobicContact CD2-CG2 4.28Å; L541-T543 PolarHBondContact O-N 3.28Å
542Y27Very low27.1Very low191 Ų191133.8 Ų133.875%0.74971%0.713SS**  trans-69.696.9178.2-69.8-89.3000111.8D540 M544D540-Y542 HydrophobicContact CB-CD2 4.43Å; D540-Y542 HydrophobicContact CB-CE2 3.82Å; D540-Y542 VanDerWaalsContact O-CD2 3.3Å; D540-Y542 WeakPolarHBondContact O-CD2 3.49Å; D540-Y542 PolarHBondContact O-N 2.91Å; Y542-M544 PolarHBondContact O-N 3.46Å
543T24.7Very low27.2Very low122 Ų122139.5 Ų139.575%0.74873%0.726SS**  trans-81.897.5172.834.50000111.5L541L541-T543 HydrophobicContact CD2-CG2 4.28Å; L541-T543 PolarHBondContact O-N 3.28Å
544M25.3Very low27.3Very low147 Ų147135.3 Ų135.372%0.72472%0.718SS**  trans-95112.6174.5-165.9172.8-74.500111.2Y542 I546Y542-M544 PolarHBondContact O-N 3.46Å; M544-I546 PolarHBondContact O-N 2.81Å
545K25.1Very low27.1Very low166 Ų166133.1 Ų133.172%0.72272%0.72SS**  trans-80.397.4178.3-177.1-172.3176.7-172.10110.5I547K545-I547 PolarHBondContact O-N 3.2Å
546I26.5Very low27Very low79 Ų79129.8 Ų129.841%0.40572%0.717SS.*  trans-82.5115.7171.4-57.8176.6000108.8C487 M544C487-I546 HydrophobicContact CB-CD1 4.26Å; M544-I546 PolarHBondContact O-N 2.81Å
547I25.6Very low26.8Very low114 Ų114130.8 Ų130.859%0.58572%0.718SS**  trans-85.5111.9169.1-59.1175.5000107.1K545K545-I547 PolarHBondContact O-N 3.2Å
548T28.2Very low26.6Very low92 Ų92131.1 Ų131.156%0.56471%0.711SS**PPolyproline II helixtrans-72.7122.5169.222.30000109.4T550T548-T550 PolarHBondContact O-N 3.38Å
549P29Very low26.6Very low100 Ų100134.6 Ų134.665%0.64972%0.724SS**PPolyproline II helixtrans-64129.4173.126.4-32.4000109
550T30Very low26.5Very low127 Ų127136.5 Ų136.578%0.77973%0.731SS**PPolyproline II helixtrans-64.8150.2178.438.10000111.1T548 N552T548-T550 PolarHBondContact O-N 3.38Å; T550-N552 PolarHBondContact O-N 2.87Å
551L28.7Very low26.4Very low166 Ų166137.6 Ų137.687%0.86974%0.744SS**THydrogen-bonded Turntrans-48.5106.7177-86.666.4000110.7
552N31.2Very low26.4Very low169 Ų169136.7 Ų136.790%0.90475%0.747SS**THydrogen-bonded Turntrans167.90.3154.8-89.1-16000114.5T550T550-N552 PolarHBondContact O-N 2.87Å
553Q28.1Very low26.4Very low171 Ų171134.9 Ų134.980%0.79975%0.749SS**SBendtrans-99.3140.2175.3-68.2-177.4-7.600112.3
554S27.8Very low26.5Very low105 Ų105136.1 Ų136.173%0.73475%0.751SS**PPolyproline II helixtrans-67.1146.1-171.450.10000113.7C556S554-C556 PolarHBondContact O-N 2.91Å
555P25.5Very low26.6Very low129 Ų129136.4 Ų136.484%0.83875%0.754SS**PPolyproline II helixtrans-73.4125.2-177.230.4-34.5000111.8
556C24.8Very low26.7Very low120 Ų120132.7 Ų132.781%0.81175%0.746SS**PPolyproline II helixtrans-79.1123.6165.2-66.20000109.5S554S554-C556 PolarHBondContact O-N 2.91Å
557M24.8Very low26.7Very low172 Ų172136 Ų13685%0.84776%0.764SS**PPolyproline II helixtrans-69142.2173.9-83.5171.844.700111.7
558F23Very low26.9Very low186 Ų186138.3 Ų138.382%0.81678%0.777SS**PPolyproline II helixtrans-75134.3166.7-69.3-99.5000110.2
559N24.5Very low27Very low154 Ų154141.9 Ų141.982%0.82479%0.792SS**  trans-108.1131.2157.3-97.12.9000109.1
560V24.1Very low26.9Very low135 Ų135145.3 Ų145.382%0.81881%0.805SS**PPolyproline II helixtrans-100121.7179.9178.50000108.4
561C25.5Very low27.1Very low109 Ų109143.9 Ų143.974%0.73680%0.8SS**PPolyproline II helixtrans-84.5140.7167.7-63.20000110
562P25.6Very low27.1Very low117 Ų117142.9 Ų142.976%0.7679%0.794SS**PPolyproline II helixtrans-69.2143.9-178.128.6-34.5000111.9
563L27Very low27.1Very low153 Ų153143.6 Ų143.680%0.80179%0.792SS**PPolyproline II helixtrans-72.4128.8165.6-103.584.6000109.8I565L563-I565 HydrophobicContact CB-CG1 4.22Å; L563-I565 PolarHBondContact O-N 2.83Å; L563-I565 VanDerWaalsContact O-N 3.08Å
564D26.3Very low27.1Very low147 Ų147143.1 Ų143.179%0.78679%0.789SS**  trans-70.997.9165.1-122.1-22.8000109.1T566D564-T566 PolarHBondContact O-N 3.08Å
565I28.1Very low27.4Very low153 Ų153143.8 Ų143.879%0.78579%0.791SS**  trans-95.385.3173-51.5175.8000108.2L563L563-I565 HydrophobicContact CB-CG1 4.22Å; L563-I565 PolarHBondContact O-N 2.83Å; L563-I565 VanDerWaalsContact O-N 3.08Å
566T26.1Very low27.5Very low89 Ų89144.2 Ų144.255%0.54679%0.786SS.*  trans-131128.8166.2570000111.2D564D564-T566 PolarHBondContact O-N 3.08Å
567N27.5Very low27.7Very low148 Ų148144.3 Ų144.379%0.79179%0.787SS**SBendtrans75.786174.8-47.5-29.2000115.9
568D29.4Very low27.7Very low162 Ų162141.8 Ų141.887%0.86678%0.782SS**  -177.7107116.2-93.4-19.4000110.6
569L29.4Very low28.1Very low167 Ų167140.8 Ų140.887%0.87479%0.785SS**  trans-164.176.9165.2-112.8165.5000110.5
570N27.8Very low28.1Very low173 Ų173139.8 Ų139.893%0.92579%0.785SS**  trans-133.156.7173.5-117.4-7.9000111
571S33.7Very low28.4Very low96 Ų96142.6 Ų142.667%0.67179%0.791SS**  trans-152.585.7165.463.20000111.7
572I29Very low28.4Very low146 Ų146145.5 Ų145.575%0.74980%0.799SS**  30.1102.9120.3-43.4168.7000115.6
573H32Very low28.8Very low183 Ų183145.9 Ų145.985%0.84781%0.805SS**  -179130.5111.8-98.6-71.8000113.2
574H28.1Very low28.8Very low161 Ų161141.8 Ų141.875%0.74580%0.799SS**  trans-72.6174.8170.2-97.7-46.5000112.2
575P33.5Very low28.9Very low119 Ų119142.4 Ų142.477%0.77380%0.803SS**  cis-140.8176.625.937.9-16000119.2
576L26.5Very low29.2Very low139 Ų139140.6 Ų140.673%0.72880%0.804SS**  trans-49.1152.3171.6-66.858000114.7
577S29.3Very low29.2Very low121 Ų121147.5 Ų147.585%0.84682%0.82SS**  -149.4135.4117.865.80000112.1
578T25.1Very low29.4Very low119 Ų119148.4 Ų148.473%0.7383%0.825SS**  trans-85.9146.9169.6470000110.2
579N31.2Very low29.2Very low166 Ų166147.1 Ų147.189%0.88882%0.823SS**  trans-162.7126.7141.4-95.7-31000112.4
580T24.8Very low29.3Very low132 Ų132147.4 Ų147.481%0.8182%0.823SS**  trans-76.9146171.642.30000112.3
581M31Very low29.2Very low194 Ų194144.3 Ų144.396%0.95681%0.811SS**  trans-137123.3153-90.7-166.7161.400111.5
582N25.9Very low29.1Very low170 Ų170146.2 Ų146.291%0.90981%0.814SS**  trans-77.5147.2168.9-79.1-29.7000110.7
583S32.6Very low29Very low126 Ų126149.8 Ų149.888%0.88182%0.819SS**  trans-150.4134.4151.4174.60000107.9
584G28.5Very low28.8Very low66 Ų66148 Ų14868%0.6881%0.814SS**  trans-136-167.5-175.100000112.7
585N28.6Very low28.9Very low161 Ų161145.8 Ų145.886%0.86182%0.815SS**  trans7197.9179.4-69.5-22.9000117.8
586S33.5Very low28.6Very low114 Ų114145.5 Ų145.580%0.79781%0.811SS**  -176.3109.3104.330.80000108.7
587R26.5Very low28.7Very low234 Ų234145.2 Ų145.288%0.88381%0.814SS**  39.2102.894-78.9-172.2177.4169.50.2113.8
588N31.5Very low28.6Very low168 Ų168145.2 Ų145.290%0.89881%0.81SS**  -161.1125.1117.4-92.5-18.8000111
589T25.8Very low28.8Very low134 Ų134144.1 Ų144.182%0.82281%0.807SS**  trans-99.9131.2175.244.10000109.9
590I30.9Very low28.6Very low173 Ų173141.3 Ų141.389%0.88780%0.8SS**  trans-134.9116.6151.2-67.6-172.9000107.6
591T26.2Very low28.8Very low109 Ų109139.8 Ų139.867%0.66980%0.795SS**  trans-79.2153.9162.949.30000109.5
592D30.4Very low28.5Very low136 Ų136136.5 Ų136.573%0.72779%0.791SS**  165.3165.3122.6-79-7000111.3
593Y28.2Very low28.7Very low220 Ų220136 Ų13686%0.86379%0.786SS**  trans79.574.8-178.7-63.7-82.1000117.9
594I27.1Very low28.4Very low145 Ų145138.1 Ų138.174%0.74478%0.782SS**  trans-103.5144.3138.8-67167.9000106.7T596I594-T596 WeakPolarHBondContact CG2-OG1 3.4Å
595P29.7Very low28.3Very low116 Ų116140 Ų14075%0.75378%0.784SS**  -130.2119.6127.130-18.7000112.1
596T26.3Very low28.3Very low113 Ų113140.1 Ų140.169%0.69378%0.783SS**  trans-68.5127.6172.4-30.30000109.6I594 T598I594-T596 WeakPolarHBondContact CG2-OG1 3.4Å; T596-T598 HydrophobicContact CG2-CG2 4.35Å
597V29.4Very low28Very low132 Ų132141.7 Ų141.780%0.878%0.778SS**  trans-118.8101161.3-178.30000108.8
598T26.6Very low28Very low122 Ų122140.8 Ų140.875%0.74878%0.776SS**  trans-77121.7169.344.60000110.6T596T596-T598 HydrophobicContact CG2-CG2 4.35Å
599S30.5Very low27.7Very low96 Ų96138.6 Ų138.667%0.67176%0.761SS**  trans-172.8118.4143.813.70000113.6
600S27.4Very low27.8Very low107 Ų107143 Ų14375%0.74876%0.764SS**  trans49.1146.2139.154.50000124
601S28Very low27.6Very low100 Ų100141.5 Ų141.570%0.69975%0.753SS**  trans70.593.6160.648.90000119
602S25Very low27.7Very low125 Ų125148 Ų14887%0.87477%0.765SS**  trans-15.411415850.60000118.3
603I29Very low27.7Very low158 Ų158147 Ų14781%0.8177%0.769SS**  trans-127160.3166-70.3176.8000109.6
604H27.3Very low27.7Very low172 Ų172142.4 Ų142.480%0.79677%0.766SS**  trans-52.6168.6-174-55.1-18.4000118.5
605S26.3Very low27.9Very low104 Ų104141.6 Ų141.673%0.72777%0.768SS**  trans53.6105.7143.6-58.20000119.3
606I28.4Very low27.9Very low164 Ų164143.5 Ų143.584%0.84177%0.771SS**  trans-95.297.9158.2-60.2-180000108.3
607H27.6Very low28Very low148 Ų148145.2 Ų145.269%0.68578%0.776SS**  trans-77.9129.2171.5-134.9-104.9000108.9E609H607-E609 PolarHBondContact O-N 2.88Å
608Y25.8Very low28.1Very low214 Ų214143.1 Ų143.184%0.83977%0.765SS**  trans-85.786.4163.1-88.4-80.8000109
609E25.7Very low28.3Very low123 Ų123146.7 Ų146.758%0.57577%0.77SS**  trans-97.391.7177.5-169162.5-153.100110.9H607 H611H607-E609 PolarHBondContact O-N 2.88Å; E609-H611 VanDerWaalsContact CD-CE1 3.43Å; E609-H611 PolarHBondContact O-N 3.47Å; E609-H611 IonicContact OE1-CE1 3.76Å; E609-H611 PolarHBondContact OE1-CE1 2.05Å; E609-H611 IonicContact OE1-ND1 2.92Å; E609-H611 IonicContact OE1-NE2 3.34Å
610Y27.7Very low28.3Very low226 Ų226148.4 Ų148.489%0.88678%0.78SS**  trans-86.889.4170.1-111.8-82000110.1R612Y610-R612 PolarHBondContact O-N 3.02Å
611H26.7Very low28.2Very low142 Ų142154.1 Ų154.166%0.65779%0.786SS**  trans-67.1128.8170.2-69-59.5000111.6E609E609-H611 VanDerWaalsContact CD-CE1 3.43Å; E609-H611 PolarHBondContact O-N 3.47Å; E609-H611 IonicContact OE1-CE1 3.76Å; E609-H611 PolarHBondContact OE1-CE1 2.05Å; E609-H611 IonicContact OE1-ND1 2.92Å; E609-H611 IonicContact OE1-NE2 3.34Å
612R29.4Very low28.3Very low245 Ų245154 Ų15493%0.92578%0.784SS**  trans-143.389.6148.7-117.8-177.2-173.3-1722.7112Y610Y610-R612 PolarHBondContact O-N 3.02Å
613S28.5Very low28.6Very low115 Ų115155 Ų15580%0.80478%0.78SS**  trans46.4124.1145.3-51.70000121
614P29.4Very low28.4Very low124 Ų124154.4 Ų154.481%0.80578%0.778SS**  trans-98.5158.1178.538.8-34.5000114
615T31.1Very low28.5Very low127 Ų127151.9 Ų151.978%0.77978%0.775SS**  trans-150.9112.6154.7460000111.9
616L29.1Very low28.6Very low156 Ų156151.7 Ų151.782%0.81777%0.773SS**  trans52.3135.9139.1-60.1150.5000118.9
617D29.8Very low28.5Very low150 Ų150150.9 Ų150.980%0.80277%0.771SS**  cis-144.8153.137-153.126.7000112.5
618P30.6Very low28.5Very low88 Ų88150.6 Ų150.657%0.57177%0.773SS**  trans-116.6-179-165.842.4-32.3000116
619K31.4Very low28.6Very low197 Ų197146.3 Ų146.386%0.85776%0.763SS**  trans97.6134.4172.7-59.3166.1-177.6172.90113.9
620C29.2Very low28.8Very low131 Ų131148.4 Ų148.489%0.88577%0.773SS**  cis-127.1158.12.6-100.30000112.7
621R26.2Very low28.8Very low228 Ų228145 Ų14586%0.8677%0.765SS**  trans-118.3178.6-178.2-172.1179.6177.8-178.51108.2
622S31.1Very low28.9Very low96 Ų96143.9 Ų143.967%0.67177%0.768SS**  trans78.9143.4170.174.70000116.4
623D29.6Very low28.8Very low148 Ų148137.1 Ų137.179%0.79175%0.754SS**  cis-156.5170.8-21.6-107.6-35.4000111.4
624L26.6Very low28.8Very low145 Ų145141.2 Ų141.276%0.75975%0.753SS**  trans-24.9156.6165.5-134.770.4000119.2
625T27.9Very low28.7Very low119 Ų119141 Ų14173%0.7375%0.745SS**  trans79.6133.9149.138.30000122.2
626S29.5Very low28.7Very low99 Ų99140.1 Ų140.169%0.69274%0.74SS**  trans62.6111.1147.356.70000120.3
627N25.5Very low28.8Very low148 Ų148138.7 Ų138.779%0.79173%0.733SS**  54.7143.2123.3-69.9-4.2000121.4
628I28.2Very low28.8Very low142 Ų142137.8 Ų137.873%0.72873%0.728SS**  trans87.4100.9147.9-73.4159.6000117.2
629I27.6Very low28.9Very low123 Ų123140.1 Ų140.163%0.63174%0.736SS**  75.5137.2123.6-64.7-177.1000119.9
630E29.5Very low28.9Very low168 Ų168138 Ų13879%0.78573%0.732SS**  trans58.7155.4161.8-75.7145.8-150.100118.8
631E28.4Very low28.8Very low155 Ų155136.8 Ų136.872%0.72472%0.724SS**  cis168.9160-25.5-163.3-173.9-165.100103.1
632T29Very low28.7Very low117 Ų117131.9 Ų131.972%0.71872%0.715SS**  trans71.5162161.573.90000120.4
633V26.9Very low28.5Very low104 Ų104135.1 Ų135.163%0.6372%0.717SS**  -145.9166.3-68.2-178.40000105
634Y27.8Very low28.4Very low200 Ų200133.8 Ų133.878%0.78471%0.71SS**  trans94.8103.6160-62.8-79.9000116.1
635N27.5Very low28.3Very low120 Ų120137.6 Ų137.664%0.64272%0.716SS**  86116.351.4-177.425000112.6
636T30.9Very low28.4Very low109 Ų109138.5 Ų138.567%0.66972%0.715SS**  -178.8124.6122.823.90000113.8
637N31.1Very low28.2Very low126 Ų126141.6 Ų141.667%0.67472%0.724SS**  trans66.5140.8144-51.7-18.3000119.7
638N31.3Very low28.3Very low131 Ų131139.9 Ų139.970%0.70172%0.719SS**  cis-164.9167.5-10.7-111.3-17.7000110.5
639N32.4Very low28.3Very low136 Ų136138.3 Ų138.373%0.72772%0.721SS**  trans92.292.3174.1-52.1-17.4000115.3
640I30Very low28.2Very low152 Ų152141.2 Ų141.278%0.77973%0.731SS**  72.4113.479.3-64.6161.5000110.6
641C27.1Very low28.1Very low106 Ų106138.5 Ų138.572%0.71673%0.731SS**  cis-129.8144.216-62.20000111.6
642N25.9Very low28.1Very low126 Ų126138.1 Ų138.167%0.67473%0.732SS**  4012785.3-78.9-3.4000114.4
643F26.1Very low28.1Very low164 Ų164140.7 Ų140.772%0.71974%0.742SS**  cis-155.41663.4-80.4-57.4000106.7
644N28.3Very low28.3Very low120 Ų120140.3 Ų140.364%0.64274%0.744SS**  cis-157.2166.6-2.4-125.5-13.9000109.7
645Y24.5Very low28.3Very low225 Ų225135.4 Ų135.488%0.88274%0.739SS**  trans-145.6121.9162.9-105.7-93.6000109
646I29Very low28.4Very low138 Ų138138.6 Ų138.671%0.70875%0.75SS**  trans-112.7114.2169.2-70172.8000107.8T648I646-T648 HydrophobicContact CG2-CG2 4.27Å
647N26.2Very low28.4Very low163 Ų163137.9 Ų137.987%0.87275%0.749SS**  trans-105.598.9174.4-146.63.5000108
648T26.7Very low28.4Very low113 Ų113138.6 Ų138.669%0.69376%0.758SS**  trans-148.9135.9173.350.10000106.8I646I646-T648 HydrophobicContact CG2-CG2 4.27Å
649S28.4Very low28.3Very low109 Ų109135.9 Ų135.976%0.76276%0.761SS**  cis-159.114714.241.40000111.3
650Q25.6Very low28.2Very low183 Ų183140.7 Ų140.786%0.85577%0.771SS**  trans-73.1179.5161.2-69.5176.5-22.700111.3
651S26.4Very low28.1Very low111 Ų111136.8 Ų136.878%0.77677%0.767SS**  trans77.4143.8-173.583.50000112.7
652I29.1Very low28.3Very low147 Ų147142.3 Ų142.375%0.75478%0.775SS**  cis-129.6118.333.9-63.8158.8000111.8
653N29.8Very low28.3Very low171 Ų171143.6 Ų143.691%0.91478%0.782SS**  trans-85.5123.2148.6-105.3-13.7000107.1
654S30.7Very low28.6Very low96 Ų96144 Ų14467%0.67179%0.789SS**  trans-81.2121.3-174.839.30000112.7
655S27.6Very low28.7Very low98 Ų98141.3 Ų141.369%0.68579%0.791SS**  trans48111.514361.60000119.3
656H30.4Very low29Very low187 Ų187139.1 Ų139.187%0.86679%0.794SS**  trans-145.4132.5132.2-104.2-77.1000112.8
657S30.4Very low29.2Very low94 Ų94135.5 Ų135.566%0.65779%0.791SS**  trans57.8106.2154.968.70000121.9
658T30Very low29.5Very low141 Ų141135 Ų13587%0.86579%0.787SS**  53.3121.9122.461.90000121.2
659G29.3Very low30Very low74 Ų74135.3 Ų135.376%0.76378%0.784SS**  trans177.392.4162.500000115
660Y29.9Very low30.3Very low237 Ų237136.7 Ų136.793%0.92978%0.779SS**  trans-31.4150.9167.8-69.6-100.5000118
661G29.7Very low30.7Very low69 Ų69134.6 Ų134.671%0.71177%0.769SS**  trans160.563.8146.800000122.5
662Y30.7Very low31Very low222 Ų222138.4 Ų138.487%0.87177%0.766SS**  trans57.2130.1146.5-74.4-83.9000124.4
663D26Very low31.3Very low153 Ų153137.6 Ų137.682%0.81876%0.763SS**  trans-64.3174161.4-77.1-65.2000115.5
664I32.5Very low31.5Very low172 Ų172136.2 Ų136.288%0.88275%0.75SS**  trans132.6126.2152.1-68.7154.2000109.8
665G30.8Very low31.8Very low65 Ų65137.3 Ų137.367%0.6775%0.749SS**  cis163.8171-6.400000113.1
666N30Very low32.2Very low178 Ų178137.4 Ų137.495%0.95275%0.745SS**  trans61.4136.1159.7-71.3-7.3000123.1
667G32.5Very low32.3Very low63 Ų63134.1 Ų134.165%0.64974%0.738SS**  trans163.572.7170.300000111
668I34.1Very low32.4Very low153 Ų153134.7 Ų134.779%0.78574%0.738SS**  64114.797.4-59.4166000110.2
669N35.5Very low32.6Very low119 Ų119135.1 Ų135.164%0.63674%0.735SS**  cis-159.7159.131.4-135.610.3000114.9
670E34.5Very low32.8Very low137 Ų137136.1 Ų136.164%0.6473%0.731SS**  trans18.5132.8138.1-65.6175.5141.300119.4
671H35.4Very low33Very low139 Ų139131.4 Ų131.464%0.64472%0.722SS**  172.2161.556.5-114.4-6000106.2
672R32.8Very low33.2Very low191 Ų191135.7 Ų135.772%0.72173%0.728SS**  cis-166.4142.8-2.3-163.6174.1-179.8132.1-6.4107.7
673L33.9Very low33.2Very low131 Ų131130.7 Ų130.769%0.68673%0.725SS**  trans13.9147.5151.7-7265000119.7
674H35.5Very low33.5Very low141 Ų141129 Ų12965%0.65373%0.726SS**  cis-173.2147.139.5-132.2-25.1000112.3
675N36.1Very low33.4Very low120 Ų120124 Ų12464%0.64272%0.716SS**  58141.5129.9-85.931.9000122.2
676T35.5Very low33.4Very low99 Ų99128 Ų12861%0.60772%0.723SS**  cis-168.2152.60.4-4.30000111.2
677T33.3Very low33.3Very low118 Ų118126.4 Ų126.472%0.72471%0.714SS**  trans50150.8146.747.40000122.3
678T32.5Very low33.3Very low106 Ų106130.3 Ų130.365%0.6572%0.718SS**  cis-178.1154.5-25.222.70000106
679N33.9Very low33.1Very low150 Ų150129.6 Ų129.680%0.80272%0.715SS**  trans54.7122.4151.8-60-6.9000117.7
680S34.4Very low32.7Very low96 Ų96129.1 Ų129.167%0.67172%0.717SS**  cis176.6153.837.650.20000111.8
681N34.2Very low32.4Very low138 Ų138130.4 Ų130.474%0.73873%0.728SS**  trans59115.8143.3-59-8.7000121.5
682N32.7Very low32.1Very low158 Ų158132.1 Ų132.185%0.84574%0.735SS**  trans54.6102132.6-58.6-8.8000119.8
683S31.7Very low31.8Very low117 Ų117129.6 Ų129.682%0.81875%0.746SS**  -162.3155.5111.4-163.80000111.3
684S30.7Very low31.6Very low119 Ų119130.7 Ų130.783%0.83275%0.747SS**  trans-68.1134.2175.754.70000112.1
685G31.1Very low31.3Very low66 Ų66135 Ų13568%0.6876%0.76SS**  trans164.987.4168.300000116.1
686N30.1Very low30.9Very low150 Ų150135 Ų13580%0.80276%0.76SS**  trans63.7152151-64.4-13.6000121
687N29.7Very low30.6Very low144 Ų144139.3 Ų139.377%0.7778%0.775SS**  trans88.1131.1148.5-68.9-12.5000120.8
688I30.7Very low30.4Very low144 Ų144142.3 Ų142.374%0.73878%0.778SS**  trans109.397.5135.2-80.9159.6000119.1
689I30.6Very low30.2Very low138 Ų138143.9 Ų143.971%0.70879%0.788SS**  93.393.5128.8-65.4-177.9000119.8
690T27.5Very low30Very low110 Ų110143.4 Ų143.468%0.67578%0.784SS**  45.1128.9129.966.50000122.1
691D27.9Very low29.7Very low163 Ų163146.3 Ų146.387%0.87279%0.792SS**  -141.4130.395.4-103.5-23.8000111.1
692H29.2Very low29.6Very low175 Ų175147.4 Ų147.481%0.8180%0.797SS**  trans-138.5120.3-178.6-105.4-21.4000109.7
693C26.9Very low29.4Very low139 Ų139150.2 Ų150.294%0.93980%0.795SS**  trans-100.5114.7160.5-67.50000108.8
694Q29Very low29.3Very low154 Ų154151.2 Ų151.272%0.7279%0.792SS**  trans-112.7131.4179.1177.8179.5-19.100108.2
695Y29.2Very low29.5Very low231 Ų231154.7 Ų154.791%0.90680%0.795SS**  trans-122.2128.9166.1-96.6-81000109.2
696D28.7Very low29.4Very low121 Ų121158.3 Ų158.365%0.64780%0.798SS**  trans-74.8141-168.9-71-41.1000113.7
697M28.4Very low29.5Very low188 Ų188158.6 Ų158.693%0.92680%0.795SS**  trans-114.6114.5143.2-76.8-153.7-162.600109.2T699M697-T699 PolarHBondContact O-N 3.35Å
698K30Very low29.5Very low182 Ų182158.2 Ų158.279%0.79179%0.792SS**  trans-75.5105.5172.8-82.1178.1174.7171.90110.8
699T27.3Very low29.6Very low139 Ų139158.3 Ų158.385%0.85379%0.792SS**  trans-89.6111.1153.239.30000109.1M697M697-T699 PolarHBondContact O-N 3.35Å
700I29.6Very low29.6Very low140 Ų140157.7 Ų157.772%0.71879%0.79SS**  trans-101.8120.5166.9-64.2177.9000107.8
701N28.6Very low29.8Very low156 Ų156158.5 Ų158.583%0.83479%0.79SS**  trans-133.3104.2173.8-167.7-4.3000106.6
702L31.2Very low30.1Very low162 Ų162157 Ų15785%0.84878%0.783SS**  trans-135.1126.3-179.3-101.2162.9000110
703R28.4Very low30.2Very low216 Ų216156.2 Ų156.282%0.81578%0.781SS**  trans-112.7147.5-171.3-161.9-172.1-167.51674.2108
704N31.1Very low30.6Very low138 Ų138156.7 Ų156.774%0.73877%0.773SS**  trans70.5118.4177.1-46.9-23.8000115.3
705Q33.4Very low30.6Very low193 Ų193160.1 Ų160.190%0.90278%0.779SS**  -170.9162.491.1-97-179.3-4.900112.1
706N30.9Very low30.6Very low141 Ų141154.4 Ų154.475%0.75477%0.773SS**  trans-79.9161-164.5-93.26.7000115.8
707E30.4Very low30.9Very low157 Ų157154.2 Ų154.273%0.73478%0.778SS**  trans87.4113.9133-81.2175.9145.700124.2
708I29.9Very low31Very low136 Ų136149.6 Ų149.670%0.69777%0.765SS**  trans71.1135.3133.5-36.4153.2000120.4
709I33.1Very low31.1Very low145 Ų145147.7 Ų147.774%0.74476%0.763SS**  trans139.291.5133.3-64.6-179.2000113.4
710N31.9Very low31.3Very low126 Ų126148.3 Ų148.367%0.67476%0.756SS**  57.5134.4129.3-69.52.6000125.4
711N30.1Very low31.4Very low126 Ų126150.7 Ų150.767%0.67476%0.761SS**  trans71.8146.3132.9-63.910.8000119
712D34.2Very low31.5Very low133 Ų133147.9 Ų147.971%0.71175%0.75SS**  cis-135.2139.49.6-80.8-58.7000109.8
713M31.2Very low31.6Very low157 Ų157146.6 Ų146.677%0.77374%0.744SS**  72.712267-155.6-171.3-67.100116.1
714I35.3Very low31.7Very low150 Ų150143.7 Ų143.777%0.76974%0.739SS**  trans176.5122.3130.5-89.2155.3000113.4
715R30.2Very low31.7Very low226 Ų226144.6 Ų144.685%0.85374%0.741SS**  trans51.5125.6156-69.9174.6163151.2-5.1121.4
716S28.6Very low31.6Very low111 Ų111141.1 Ų141.178%0.77673%0.729SS**  cis83.5152.336.6-55.90000115.2
717P34.6Very low31.7Very low116 Ų116143.4 Ų143.475%0.75373%0.728SS**  cis-141.1156.9-2.437.8-17.2000119.6
718S30.4Very low31.7Very low92 Ų92142.5 Ų142.564%0.64372%0.724SS**  trans20.4137.1142.767.70000125.5
719N33.8Very low31.7Very low141 Ų141144.7 Ų144.775%0.75473%0.731SS**  177.1139.698.5-94.3-28.1000116.5
720H31.4Very low31.5Very low152 Ų152148.6 Ų148.670%0.70474%0.737SS**  trans30.5127.9154.8-79.5-82.9000121.6
721F30.9Very low31.2Very low190 Ų190149.7 Ų149.783%0.83374%0.741SS**  -153.4171.664.9-113.4-89.7000114.3
722T31.6Very low31.2Very low97 Ų97150.3 Ų150.360%0.59575%0.749SS**  trans-81170.5-175.3540000112.9
723D32.8Very low30.8Very low135 Ų135149.7 Ų149.772%0.72275%0.75SS**  cis-161.4157.240.2-108.2-58.4000116.7
724Q30.1Very low30.8Very low155 Ų155148.5 Ų148.572%0.72475%0.752SS**  trans73.1116.2147.8-73.1-167-4400126.6
725M31.9Very low30.4Very low157 Ų157147 Ų14777%0.77375%0.75SS**  trans7286.7130.5-57.9-67.7-174.500119.5
726D31Very low30.3Very low121 Ų121142.6 Ų142.665%0.64774%0.743SS**  cis83.9149.943.2-152.110.8000116.8
727Y32.4Very low30.4Very low189 Ų189143.6 Ų143.674%0.74174%0.74SS**  trans77.7141.6172.9-80.4-95.5000122
728Q30.9Very low30Very low137 Ų137145.2 Ų145.264%0.6474%0.742SS**  -167.9160.7-55.6-118-165.434.800109.2
729Q28.5Very low30.1Very low183 Ų183146.6 Ų146.686%0.85575%0.752SS**  trans-123.4121-179.6-175.9-176.235.100109.5
730R28.8Very low29.7Very low226 Ų226147.9 Ų147.985%0.85376%0.759SS**  trans-158.9133.3161.4-135.9169.5-87.4-147.8-1.4117.6
731I27.2Very low29.6Very low150 Ų150146.2 Ų146.277%0.76976%0.764SS**  trans-63.7144173.3-61.4146.5000113.2
732V30.2Very low29.4Very low139 Ų139144.3 Ų144.384%0.84276%0.761SS**  trans-155.8138.3133.51750000110.3
733T26Very low29.2Very low120 Ų120146 Ų14674%0.73677%0.767SS**  trans-92137.9176.145.90000114.3
734T31Very low29Very low132 Ų132145.6 Ų145.681%0.8176%0.763SS**  trans-157.2118.7147.310.60000114
735T27Very low29Very low117 Ų117144.3 Ų144.372%0.71876%0.761SS**  trans11.3138.7150.247.80000123.7
736N27.5Very low28.9Very low135 Ų135143.3 Ų143.372%0.72276%0.759SS**  trans102.4118138-74.6-0.8000121.4
737N29.6Very low28.7Very low131 Ų131142.3 Ų142.370%0.70176%0.76SS**  trans79.7112.5141.9-60.3-13.3000120.6
738N26.9Very low28.6Very low151 Ų151138.7 Ų138.781%0.80775%0.753SS**  trans5496.6135.9-59.7-7.1000118.7
739S32.3Very low28.6Very low120 Ų120138.4 Ų138.484%0.83975%0.751SS**  -163.4142.5123.126.10000111
740N26Very low28.7Very low168 Ų168133.2 Ų133.290%0.89874%0.735SS**  trans-83.7128.2178.3-61.3-33.1000109.8
741S28.4Very low28.8Very low118 Ų118129 Ų12983%0.82573%0.729SS**  trans-133.4105.6153.659.70000108.2D743S741-D743 PolarHBondContact O-N 2.94Å
742I27.1Very low29.1Very low149 Ų149128.9 Ų128.976%0.76473%0.725SS**  trans-77.8118.1173.4-66.3168.6000106.6I744I742-I744 HydrophobicContact CG2-CG1 4.33Å
743D26.9Very low29.2Very low134 Ų134128.3 Ų128.372%0.71771%0.711SS**  trans-82.4120.4172.9-152.2-12.2000108.7S741S741-D743 PolarHBondContact O-N 2.94Å
744I29.7Very low29.4Very low125 Ų125130.6 Ų130.664%0.64171%0.708SS**  trans-87.7-13.6-161.8-75.1173.9000112.5I742 N746I742-I744 HydrophobicContact CG2-CG1 4.33Å; I744-N746 PolarHBondContact O-N 3.45Å
745D29.5Very low29.3Very low129 Ų129126.9 Ų126.969%0.6970%0.696SS**THydrogen-bonded Turntrans-81.2-9.2-167.5-67.5-20.5000114.9
746N31.2Very low29.5Very low135 Ų135129 Ų12972%0.72270%0.697SS**THydrogen-bonded Turntrans-86.6-2.8178.1-95.5-30000115.3I744I744-N746 PolarHBondContact O-N 3.45Å
747C25.7Very low29.6Very low100 Ų100129.7 Ų129.768%0.67669%0.691SS**SBendtrans-91.7-16.7-178-98.60000115.2
748I30Very low29.5Very low114 Ų114129.9 Ų129.959%0.58569%0.692SS**SBendtrans-85.8-39.2-173.5-61.4178.8000111.4S750 L751I748-S750 PolarHBondContact O-N 2.92Å; I748-S750 VanDerWaalsContact O-N 3.11Å; I748-L751 PolarHBondContact O-N 3.03Å; I748-L751 VanDerWaalsContact O-N 3.17Å
749E31.3Very low29.6Very low130 Ų130131.5 Ų131.561%0.60770%0.695SS**Hα-helixtrans-65.6-16178.7-128.4-168.7171.300114
750S31.2Very low29.5Very low74 Ų74131.5 Ų131.552%0.51770%0.695SS.*Hα-helixtrans-85.6-21.2178.2-63.80000113.6I748I748-S750 PolarHBondContact O-N 2.92Å; I748-S750 VanDerWaalsContact O-N 3.11Å
751L29.4Very low29.5Very low139 Ų139133.7 Ų133.773%0.72869%0.691SS**Hα-helixtrans-87.9-38.1177.9-104.875.1000112.5I748 K753 Y754I748-L751 PolarHBondContact O-N 3.03Å; I748-L751 VanDerWaalsContact O-N 3.17Å; L751-K753 VanDerWaalsContact C-N 3.31Å; L751-K753 PolarHBondContact O-N 3.48Å; L751-Y754 PolarHBondContact O-N 3.14Å; L751-Y754 VanDerWaalsContact O-N 3.14Å
752E33.5Very low29.5Very low146 Ų146133.5 Ų133.568%0.68269%0.689SS**Hα-helixtrans-67-31.6179.7-68.4-169.4139.800112.5Y754 G755E752-Y754 VanDerWaalsContact C-N 3.29Å; E752-Y754 PolarHBondContact O-N 3.36Å; E752-G755 PolarHBondContact O-N 2.94Å; E752-G755 VanDerWaalsContact O-N 3.17Å
753K33.8Very low29.4Very low127 Ų127132.5 Ų132.555%0.55269%0.69SS**Hα-helixtrans-68-23172.8-86171.7179.4152.10114.3L751 G755L751-K753 VanDerWaalsContact C-N 3.31Å; L751-K753 PolarHBondContact O-N 3.48Å; K753-G755 VanDerWaalsContact C-N 3.34Å
754Y29.6Very low29.4Very low168 Ų168136.9 Ų136.966%0.65970%0.698SS**Hα-helixtrans-80.9-12.9173.2-96.6-94.1000113.2H123 L751 E752H123-Y754 AromaticContact NE2-CE2 3.79Å; H123-Y754 AromaticContact NE2-CZ 3.89Å; L751-Y754 PolarHBondContact O-N 3.14Å; L751-Y754 VanDerWaalsContact O-N 3.14Å; E752-Y754 VanDerWaalsContact C-N 3.29Å; E752-Y754 PolarHBondContact O-N 3.36Å
755G27.9Very low29.4Very low55 Ų55139.9 Ų139.957%0.56771%0.709SS**Hα-helixtrans-81.8-20.9174.900000114.9E752 K753E752-G755 PolarHBondContact O-N 2.94Å; E752-G755 VanDerWaalsContact O-N 3.17Å; K753-G755 VanDerWaalsContact C-N 3.34Å
756Q31.4Very low29.3Very low160 Ų160141 Ų14175%0.74871%0.713SS**THydrogen-bonded Turntrans-93.18-168.4-87-175.9-13.500116.2
757Y29.7Very low29.1Very low150 Ų150142.2 Ų142.259%0.58872%0.72SS**THydrogen-bonded Turntrans-107.415.2-178.7-99.3-69000115.5N126 K129N126-Y757 PolarHBondContact OD1-OH 2.94Å; K129-Y757 PolarHBondContact NZ-OH 3.46Å
758N29.1Very low29.1Very low135 Ų135142.7 Ų142.772%0.72272%0.724SS**  trans-111.9-3.5178.5-90.1-32.1000115.6S760N758-S760 PolarHBondContact O-N 2.96Å
759E28.9Very low29.2Very low185 Ų185143 Ų14386%0.86473%0.734SS**THydrogen-bonded Turntrans-93.770.7-179.7-66.4-169.8149.600112.2
760S28.4Very low29Very low120 Ų120144.8 Ų144.884%0.83975%0.747SS**THydrogen-bonded Turntrans-166-8.4161.97.40000114.3N758N758-S760 PolarHBondContact O-N 2.96Å
761R27.5Very low28.9Very low215 Ų215150.5 Ų150.581%0.81176%0.762SS**SBendtrans-81.4126.7162.8-78.9-174.9173.3-179.3-0.5109.7V763R761-V763 PolarHBondContact O-N 3.42Å
762S27.4Very low28.8Very low113 Ų113148.7 Ų148.779%0.7976%0.761SS**  trans-61.4122.3173.239.50000110.6Y764S762-Y764 VanDerWaalsContact C-N 3.28Å; S762-Y764 PolarHBondContact O-N 3.01Å
763V25.2Very low28.6Very low128 Ų128152.1 Ų152.178%0.77677%0.774SS**SBendtrans-77.376.1-179.2-176.80000110.1R761R761-V763 PolarHBondContact O-N 3.42Å
764Y27.4Very low28.3Very low226 Ų226154.3 Ų154.389%0.88679%0.79SS**  trans-149.857.1170.2-88.2-69000112.9S762S762-Y764 VanDerWaalsContact C-N 3.28Å; S762-Y764 PolarHBondContact O-N 3.01Å
765E29.2Very low28.2Very low189 Ų189154.9 Ų154.988%0.88380%0.799SS**  trans-141.846.5165.5-144.2172.4-145.500113.1
766I26.6Very low28.4Very low152 Ų152161.8 Ų161.878%0.77982%0.816SS**  trans-12881.4168.2-53.4178.7000108.6
767N27.7Very low28.2Very low160 Ų160161.6 Ų161.686%0.85682%0.816SS**  trans177.665.4154.4-91.4-28.5000111
768S26.9Very low28.2Very low110 Ų110163.8 Ų163.877%0.76983%0.833SS**  trans-108.4104.1167.7-87.20000110.7
769P30.5Very low28.1Very low121 Ų121163.1 Ų163.179%0.78683%0.83SS**  trans-73.8123.516229.1-28.5000109.2K771P769-K771 PolarHBondContact O-N 2.88Å
770L27.2Very low28.1Very low168 Ų168162.8 Ų162.888%0.8883%0.833SS**  trans-47.8133.4178.6-8269.3000112.7
771K29.9Very low28Very low194 Ų194163.5 Ų163.584%0.84383%0.827SS**  trans-156.6102.9140.1-121.1179.1179.61800115.3P769P769-K771 PolarHBondContact O-N 2.88Å
772S26.7Very low28.1Very low100 Ų100158.1 Ų158.170%0.69982%0.82SS**  trans41105137.863.50000119.9
773K29.8Very low28Very low218 Ų218161 Ų16195%0.94882%0.821SS**  trans-158.686.7131-115.3179.2-178.8-176.20110.1
774L26.9Very low28.2Very low173 Ų173164.6 Ų164.691%0.90682%0.821SS**  trans-128.296.9169.7-173.486.3000107.4
775E27.8Very low28.2Very low181 Ų181163.4 Ų163.485%0.84682%0.816SS**  trans-165.894.8166.9-119.1166-159.600108.9
776H31.7Very low28.1Very low199 Ų199157.9 Ų157.992%0.92181%0.811SS**  trans-151.1108.7141-100.5-58000108.5
777Q27.7Very low27.9Very low157 Ų157156.6 Ų156.673%0.73481%0.813SS**  trans-59.9140.6175.8-87.8163.6-72.500112.2D779Q777-D779 PolarHBondContact NE2-OD2 3.29Å
778M29.3Very low27.9Very low195 Ų195156.1 Ų156.196%0.96181%0.809SS**  trans-131.8102.9135-84.6-166.216600108.3
779D27.1Very low27.7Very low122 Ų122156.9 Ų156.965%0.65281%0.81SS**  trans-74.5122.8173.6-87.8-67.5000111Q777Q777-D779 PolarHBondContact NE2-OD2 3.29Å
780L30.2Very low27.7Very low177 Ų177158.1 Ų158.193%0.92781%0.808SS**  trans-138.683.1161.9-91.5169.6000110.7
781N26.2Very low27.6Very low135 Ų135155.2 Ų155.272%0.72280%0.797SS**  trans-64.1167.3154.5-138.80.3000108.5
782P29.4Very low27.6Very low102 Ų102153.1 Ų153.166%0.66280%0.795SS**  cis-143.3172.26.642.9-23.6000118.2
783Q25.6Very low27.7Very low174 Ų174155.5 Ų155.581%0.81380%0.8SS**  trans12.5112.4143.6-57.7177.1-6.500118.7
784R27.5Very low27.9Very low203 Ų203154.1 Ų154.177%0.76679%0.794SS**  trans-168.9130.6142.9-114.5168.7-164.5-143.49.8113.9
785Y28.2Very low28Very low201 Ų201154.1 Ų154.179%0.78879%0.79SS**  trans64132170.9-43.8-73000117.2
786G27.2Very low28.1Very low74 Ų74154.5 Ų154.576%0.76379%0.791SS**  cis179.5129.9-7.700000110.6
787C21.6Very low28Very low124 Ų124150.3 Ų150.384%0.83878%0.782SS**  trans-74.4138.5178.7-60.10000111.5
788I27.6Very low28.2Very low151 Ų151152.9 Ų152.977%0.77479%0.786SS**  trans-122.197.8155.5-66.5-179.5000107.5I790I788-I790 HydrophobicContact CG2-CD1 3.83Å; I788-I790 HydrophobicContact CG2-CG1 3.77Å
789T23.1Very low28.3Very low126 Ų126154.2 Ų154.277%0.77378%0.782SS**  trans-79.6121.7165.5-30.40000107.6
790I30.6Very low28.5Very low147 Ų147158.1 Ų158.175%0.75480%0.796SS**  trans-126101.6165.1-64174.7000108.1I788I788-I790 HydrophobicContact CG2-CD1 3.83Å; I788-I790 HydrophobicContact CG2-CG1 3.77Å
791T24.9Very low28.4Very low106 Ų106157.9 Ų157.965%0.6579%0.788SS**  trans-67.8135156.947.10000109.4
792N30.8Very low28.7Very low151 Ų151160.1 Ų160.181%0.80779%0.794SS**  -178.1142.7122.9-91.5-12.9000112.2
793D28.2Very low28.9Very low149 Ų149163.2 Ų163.280%0.79780%0.803SS**  trans-58.6139.2175.9-58-81.1000113.6
794K34.5Very low29.1Very low189 Ų189162.7 Ų162.782%0.82281%0.806SS**  -172108.3121.3-100.5159.1-171.2-1790112.4
795Q29.6Very low29.3Very low174 Ų174160 Ų16081%0.81380%0.802SS**  trans27.5109.2139.8-64.6169.1-46.900118.3
796H29.6Very low29.3Very low188 Ų188157.8 Ų157.887%0.8780%0.801SS**  -156.2121120.5-117.5-74.8000111.1
797P29.8Very low29.5Very low112 Ų112162.1 Ų162.173%0.72781%0.806SS**  trans-97.598.5-17435-31.1000112.2
798Y31Very low29.9Very low210 Ų210166 Ų16682%0.82481%0.805SS**  trans-150.9143.1159.7-115.9-92.6000107.7
799Y32.2Very low30.1Very low224 Ų224166.8 Ų166.888%0.87881%0.805SS**  trans71.360.6-169-55.3-77.5000116.2
800Q30.3Very low30.3Very low203 Ų203166.2 Ų166.295%0.94981%0.806SS**  trans-129.965.9157-165.4164.79.200110.3
801K29.5Very low30.1Very low173 Ų173165.6 Ų165.675%0.75280%0.804SS**  trans-154.683.4176.3-166.6-178.7-175.5-173.70111.2
802E32.5Very low30.3Very low181 Ų181168.7 Ų168.785%0.84681%0.808SS**SBendtrans-177.4-3.1157-111.6168.9-17000114.6
803I32Very low30.1Very low168 Ų168171.2 Ų171.286%0.86281%0.813SS**SBendtrans-101.813.1-175.7-63.9177.4000113.5
804N29.8Very low29.9Very low163 Ų163170.4 Ų170.487%0.87281%0.807SS**SBendtrans-143.515.2177-92.5-38.6000116.2
805E32.3Very low29.7Very low147 Ų147168.1 Ų168.169%0.68780%0.802SS**SBendtrans-132.7124.8165.9-63.4175.614700105.1
806M29.6Very low29.6Very low154 Ų154165.5 Ų165.576%0.75979%0.794SS**  cis-127.691.616.5-64.5171.7-81.200112.3Y808M806-Y808 PolarHBondContact O-N 3Å
807N31.2Very low29.5Very low164 Ų164163.8 Ų163.888%0.87779%0.791SS**SBendtrans-82.746.3160.7-149.3-6.2000110.2
808Y29.4Very low29.5Very low207 Ų207163.6 Ų163.681%0.81279%0.792SS**  trans-158.740.5-169.1-122.4-79.5000114.9M806M806-Y808 PolarHBondContact O-N 3Å
809H31.5Very low29.4Very low167 Ų167161.3 Ų161.377%0.77379%0.794SS**  trans-125.930.6162.5-115.1-47.6000114.1
810S27.3Very low29.2Very low113 Ų113152.7 Ų152.779%0.7977%0.767SS**  trans-98.681.9159.9-1700000109.3
811N27.5Very low29.2Very low135 Ų135146.9 Ų146.972%0.72274%0.741SS**  trans-175.4142.7160.7-105.4-51.3000112.4
812K27.3Very low29.1Very low170 Ų170142.8 Ų142.874%0.73973%0.728SS**  trans57.886.7166.8-70.5-180171.5177.70118.1
813F26.4Very low28.8Very low205 Ų205138.1 Ų138.190%0.89971%0.706SS**  -115.189.5114.3-110.7-89.7000109
814I25.4Very low28.6Very low132 Ų132141.1 Ų141.168%0.67771%0.707SS**  trans-116.991.6169.2-60.9173.9000106.5
815I29.2Very low28.5Very low140 Ų140139 Ų13972%0.71870%0.703SS**  trans-154.2126.9167.6-54.3-179.1000105
816N28.5Very low28.2Very low120 Ų120140.2 Ų140.264%0.64271%0.714SS**  cis176.1136.4-18.4-106.5-22.5000103
817N27.6Very low28.1Very low152 Ų152137.5 Ų137.581%0.81371%0.71SS**  trans56.2139156.6-66.4-25.8000119.4
818S29.5Very low27.9Very low107 Ų107138 Ų13875%0.74871%0.712SS**  cis-153.9124.936.330.50000113.3
819N27.8Very low27.9Very low162 Ų162131.2 Ų131.287%0.86671%0.705SS**  trans-63.7154.8154-69.8-40.5000110.6
820S29Very low27.7Very low44 Ų44131.4 Ų131.431%0.30871%0.712SS.*  trans-178.3167.4149.339.50000111.2M369 N370 S371 K372M369-S820 CarbonylContact C-O 3.5Å; M369-S820 CarbonylContact O-C 3.49Å; N370-S820 CarbonylContact C-O 2.82Å; N370-S820 WeakPolarHBondContact CA-O 3.39Å; N370-S820 PolarHBondContact N-O 2.95Å; S371-S820 VanDerWaalsContact N-C 3.29Å; S371-S820 PolarHBondContact N-O 2.81Å; K372-S820 PolarHBondContact N-OG 3.13Å
821I29.4Very low27.9Very low80 Ų80135 Ų13541%0.4172%0.717SS.*  trans4389.7158.47.1179.2000130.1N370 S371 K372N370-I821 CarbonylContact C-O 3.53Å; N370-I821 VanDerWaalsContact CA-C 3.41Å; N370-I821 WeakPolarHBondContact CA-O 3.3Å; N370-I821 PolarHBondContact N-O 2.72Å; N370-I821 PolarHBondContact ND2-O 3.07Å; N370-I821 CarbonylContact O-C 3.57Å; S371-I821 WeakPolarHBondContact O-CD1 3.46Å; S371-I821 WeakPolarHBondContact O-CG1 3.43Å; S371-I821 WeakPolarHBondContact O-CG2 3.43Å; K372-I821 HydrophobicContact CB-CD1 4.06Å
822N28Very low27.9Very low87 Ų87133.9 Ų133.947%0.46572%0.719SS.*BIsolated β-bridgetrans53.398.8130.1-39.81.5000118.9M369 N370M369-N822 WeakPolarHBondContact CB-OD1 3.44Å; M369-N822 HydrophobicContact CE-CB 3.57Å; M369-N822 VanDerWaalsContact CE-OD1 3.29Å; M369-N822 WeakPolarHBondContact CE-OD1 3.44Å; M369-N822 HydrophobicContact CG-CB 4.29Å; M369-N822 WeakPolarHBondContact CG-OD1 3.39Å; M369-N822 HydrophobicContact SD-CB 4.23Å; M369-N822 VanDerWaalsContact SD-CG 3.52Å; M369-N822 PolarHBondContact SD-OD1 2.79Å; N370-N822 PolarHBondContact ND2-O 3.42Å
823Q26.5Very low28.3Very low83 Ų83132.8 Ų132.839%0.38872%0.72SS.*  68.9152.981-155.2179.390.500115.1H368 M369H368-Q823 WeakPolarHBondContact O-CB 3.36Å; H368-Q823 WeakPolarHBondContact O-CG 3.36Å; H368-Q823 PolarHBondContact O-NE2 3Å; M369-Q823 HydrophobicContact CE-CB 3.94Å; M369-Q823 HydrophobicContact CE-CG 4.32Å; M369-Q823 VanDerWaalsContact CE-NE2 3.32Å; M369-Q823 VanDerWaalsContact CE-OE1 3.25Å; M369-Q823 HydrophobicContact CG-CB 4.06Å
824R26.9Very low28.4Very low232 Ų232131.5 Ų131.588%0.87572%0.717SS**  trans80.6139-171-53.2173.4169.3172.1-5.2112.6
825C28.3Very low28.6Very low119 Ų119130.7 Ų130.780%0.80472%0.723SS**  cis-126.7129.219.4-63.40000114.1
826N26.1Very low28.8Very low171 Ų171131 Ų13191%0.91473%0.725SS**  trans-135.795.7153.9-110.2-3.8000106.1
827S27Very low28.7Very low97 Ų97130 Ų13068%0.67873%0.733SS**  trans167.4146.8162.8600000111.6
828L27.9Very low29.1Very low174 Ų174130 Ų13091%0.91173%0.732SS**  trans69.2133.8177.7-7067.6000114.4
829G29.6Very low29.1Very low65 Ų65129.9 Ų129.967%0.6773%0.731SS**  cis-133.2159.6-12.800000109
830N26.7Very low29.1Very low172 Ų172129.7 Ų129.792%0.9273%0.729SS**  4368.865.1-84.220.6000113
831E31.6Very low29.4Very low188 Ų188135.3 Ų135.388%0.87975%0.754SS**  trans-145.8121.4151.2-121.3163.9-138.600110.5
832S26.3Very low29.7Very low112 Ų112137.7 Ų137.778%0.78377%0.768SS**  trans-106117.3-174.850.10000110.2
833I35.8Very low30.2Very low146 Ų146138.8 Ų138.875%0.74978%0.779SS**  trans-15098.8164.4-36173.9000105.2
834E29.1Very low30.7Very low178 Ų178140.8 Ų140.883%0.83280%0.799SS**  58.1135.982.3-71.5-161.2151.700115.7
835S29.3Very low30.9Very low115 Ų115138 Ų13880%0.80480%0.796SS**  trans68.7140.7-178.5770000116.4
836L32.7Very low31.1Very low148 Ų148138.6 Ų138.678%0.77579%0.792SS**  cis-110.7138.75.8-80.680.5000112.9
837A28.1Very low31.5Very low98 Ų98140 Ų14081%0.8179%0.79SS**  trans-77132.4151.500000109.1
838I34.6Very low31.8Very low153 Ų153146.6 Ų146.679%0.78580%0.8SS**  trans-122.3124.6159.2-65.3-179.6000106.4
839S31.1Very low31.8Very low103 Ų103144.9 Ų144.972%0.7280%0.797SS**  trans-64.3155.1-166.4-56.40000113.8I841S839-I841 PolarHBondContact O-N 3.12Å
840L27.5Very low32Very low158 Ų158147.2 Ų147.283%0.82780%0.803SS**  trans-49.2130.5164-72.474.2000110
841I35Very low32.1Very low163 Ų163146.1 Ų146.184%0.83680%0.797SS**  trans-116.6112.7156.8-64.5178.6000105.3S839S839-I841 PolarHBondContact O-N 3.12Å
842D35.6Very low32.3Very low130 Ų130145 Ų14570%0.69580%0.797SS**PPolyproline II helixtrans-60.6141.1179.7-69.2-57.7000111.1
843P38.8Very low32.4Very low109 Ų109148.4 Ų148.471%0.70880%0.801SS**PPolyproline II helixtrans-64.5133.2166.728.1-32.5000109Q845P843-Q845 PolarHBondContact O-N 3.45Å; P843-Q845 VanDerWaalsContact O-N 3.1Å
844P36.3Very low32.1Very low125 Ų125149.8 Ų149.881%0.81281%0.809SS**PPolyproline II helixtrans-59.3119-176.6-25.234000112.3
845Q31.7Very low32.2Very low173 Ų173148.9 Ų148.981%0.80880%0.804SS**PPolyproline II helixtrans-71.8162157.3-62.7-174.67.900109.4P843P843-Q845 PolarHBondContact O-N 3.45Å; P843-Q845 VanDerWaalsContact O-N 3.1Å
846N33Very low32.3Very low133 Ų133150.8 Ų150.871%0.71181%0.805SS**  trans80.8133.8-169.5-42-51.5000112.7
847F33.3Very low32.3Very low200 Ų200149.6 Ų149.688%0.87780%0.799SS**  cis-127.5143.524.5-88.1-95.6000115.2
848R33.2Very low32.5Very low236 Ų236150.1 Ų150.189%0.89179%0.792SS**  trans-76.2155.9161.8-75.1173.9169.4162.8-4.1110.4
849T28.9Very low32.5Very low138 Ų138148.3 Ų148.385%0.84779%0.788SS**  trans-43142162.850.70000114.8
850S33.4Very low32.6Very low114 Ų114148.6 Ų148.680%0.79779%0.786SS**  trans-145.6122.2147.258.60000110.3
851N29.3Very low33Very low149 Ų149147.6 Ų147.680%0.79778%0.781SS**  trans-64.2151.4161.8-63.6-9.9000109.2
852N34.6Very low33.1Very low164 Ų164145.9 Ų145.988%0.87777%0.774SS**  trans-164.4125.3139.4-96.4-17.2000109.3
853E29Very low33.3Very low183 Ų183145.2 Ų145.286%0.85577%0.77SS**  trans-69.3142.4161.8-62.6167.2111.200109.3
854L30.6Very low33.3Very low175 Ų175146.4 Ų146.492%0.91677%0.771SS**  trans-156.6118.1137.7-148.671.5000111.3
855H30.5Very low33.2Very low160 Ų160145.7 Ų145.774%0.74176%0.764SS**  trans-67.4142.4160.7-88.5-105.1000110
856L31.8Very low33.5Very low155 Ų155142.9 Ų142.981%0.81276%0.759SS**  -167.6147.3108-131.667.4000114
857N31.5Very low33.7Very low123 Ų123142.2 Ų142.266%0.65876%0.76SS**  trans-38.6169.5166.7-51.1-26.1000115
858T32.3Very low34Very low109 Ų109138 Ų13867%0.66975%0.75SS**  cis-171.7157.641.5-26.20000112.7
859T35.2Very low34.2Very low114 Ų114133.1 Ų133.170%0.69974%0.742SS**  trans56.3127.2149.8460000119.3
860T34.2Very low34.7Very low109 Ų109133.2 Ų133.267%0.66974%0.738SS**  cis131.4155.39.840.30000107.6
861N35.5Very low34.7Very low137 Ų137134.9 Ų134.973%0.73374%0.737SS**  trans78.7141.3164.1-64.4-10000117.7
862N35.7Very low35.1Very low127 Ų127133.2 Ų133.268%0.67974%0.738SS**  cis-169.6166.2-27.6-125.5-6.7000109.8
863N40.1Very low35.1Very low116 Ų116133.2 Ų133.262%0.6274%0.738SS**  trans76.1124.7149.9-63.9-5.6000121.6
864N38.7Very low35.4Very low135 Ų135132.1 Ų132.172%0.72274%0.736SS**  trans76.7140130.1-63.74.5000120.4
865T35.1Very low35.5Very low109 Ų109128.3 Ų128.367%0.66972%0.724SS**  cis-168.1165.7-24.4120000108.8
866T38.5Very low35.8Very low114 Ų114125.9 Ų125.970%0.69973%0.725SS**  trans72.1127.114842.10000122.7
867T36.6Very low35.7Very low120 Ų120125 Ų12574%0.73672%0.72SS**  trans69.1136.9141.757.60000119.1
868T39.1Very low35.5Very low110 Ų110128.1 Ų128.168%0.67573%0.728SS**  cis-166.8154.7-0.410.10000110.4
869N37.1Very low35.4Very low134 Ų134128 Ų12872%0.71773%0.726SS**  trans53120.3145.1-59.8-2.6000118.9
870N39.5Very low34.9Very low140 Ų140127.6 Ų127.675%0.74972%0.724SS**  cis-17613748.2-97.2-26.8000112.6
871N34.7Very low34.7Very low149 Ų149129.9 Ų129.980%0.79773%0.731SS**  trans25.5110.8144.4-60.8-12000121.8
872S37.1Very low34.5Very low115 Ų115128.4 Ų128.480%0.80473%0.727SS**  -168.792120.7330000110.9I874S872-I874 PolarHBondContact O-N 3.1Å
873N34Very low34.1Very low164 Ų164128 Ų12888%0.87773%0.734SS**  trans-77.4111.1-177.1-80.4-13.8000112.2
874I36.3Very low33.6Very low160 Ų160128 Ų12882%0.82174%0.738SS**  trans-93.694.7157-63174.3000107S872 S876S872-I874 PolarHBondContact O-N 3.1Å; I874-S876 PolarHBondContact O-N 3.34Å
875S32.7Very low33.4Very low94 Ų94131.9 Ų131.966%0.65775%0.745SS**  trans-80.884.2-179.151.30000111.9I877S875-I877 VanDerWaalsContact C-N 3.29Å; S875-I877 PolarHBondContact O-N 2.86Å
876S35.6Very low33.5Very low110 Ų110134.3 Ų134.377%0.76975%0.746SS**  trans-71.282.7162.448.40000110.2I874 K878I874-S876 PolarHBondContact O-N 3.34Å; S876-K878 PolarHBondContact O-N 2.91Å
877I29.3Very low33.5Very low137 Ų137133.7 Ų133.770%0.70374%0.744SS**  trans-74.893.5179.2-56.4-177.9000109.6S875 V879S875-I877 VanDerWaalsContact C-N 3.29Å; S875-I877 PolarHBondContact O-N 2.86Å; I877-V879 HydrophobicContact CG2-CG2 3.82Å; I877-V879 PolarHBondContact O-N 3.44Å; I877-V879 VanDerWaalsContact O-N 3.08Å
878K28.5Very low33.7Very low188 Ų188133.5 Ų133.582%0.81775%0.745SS**  trans-7488.9168.7-170.3178.7-176.2-1790109S876 T880S876-K878 PolarHBondContact O-N 2.91Å; K878-T880 PolarHBondContact O-N 3.14Å
879V29.3Very low33.7Very low105 Ų105133.7 Ų133.764%0.63674%0.742SS**  trans-68.2100.3177.9-179.80000109.7I877 L881I877-V879 HydrophobicContact CG2-CG2 3.82Å; I877-V879 PolarHBondContact O-N 3.44Å; I877-V879 VanDerWaalsContact O-N 3.08Å; V879-L881 HydrophobicContact CG1-CD1 3.77Å; V879-L881 HydrophobicContact CG1-CG 3.77Å; V879-L881 PolarHBondContact O-N 2.81Å
880T26.2Very low33.6Very low106 Ų106133.6 Ų133.665%0.6575%0.746SS**  trans-87.288171.3-52.70000108.8K878 T882K878-T880 PolarHBondContact O-N 3.14Å; T880-T882 HydrophobicContact CG2-CG2 4.34Å; T880-T882 PolarHBondContact O-N 3.49Å; T880-T882 VanDerWaalsContact O-N 3.16Å
881L29.9Very low33.3Very low157 Ų157134 Ų13482%0.82275%0.746SS**  trans-81.384.2170.1-84.9156.4000109.7V879 S883V879-L881 HydrophobicContact CG1-CD1 3.77Å; V879-L881 HydrophobicContact CG1-CG 3.77Å; V879-L881 PolarHBondContact O-N 2.81Å; L881-S883 PolarHBondContact O-N 3.21Å
882T29.7Very low33.4Very low106 Ų106134.3 Ų134.365%0.6575%0.747SS**  trans-66.9108.3161.540.30000108.9T880 T884T880-T882 HydrophobicContact CG2-CG2 4.34Å; T880-T882 PolarHBondContact O-N 3.49Å; T880-T882 VanDerWaalsContact O-N 3.16Å; T882-T884 PolarHBondContact O-N 3.49Å; T882-T884 VanDerWaalsContact O-N 3.1Å
883S28.3Very low33.2Very low118 Ų118138.5 Ų138.583%0.82575%0.751SS**  trans-65.1106.7169178.90000109.7L881L881-S883 PolarHBondContact O-N 3.21Å
884T28.6Very low33.4Very low116 Ų116136.2 Ų136.271%0.71275%0.748SS**  trans-129.561.7171.755.40000110.4T882T882-T884 PolarHBondContact O-N 3.49Å; T882-T884 VanDerWaalsContact O-N 3.1Å
885Y36.2Very low33.3Very low218 Ų218132 Ų13286%0.85574%0.744SS**  trans-126.5102.7156.9-95.2-84.3000109.4
886K36.3Very low33.3Very low160 Ų160134 Ų13470%0.69675%0.747SS**PPolyproline II helixtrans-67.4134.6162.9-128.4-169.9170.6-146.70107.1D889K886-D889 IonicContact NZ-OD2 3.45Å; K886-D889 PolarHBondContact NZ-OD2 3.18Å
887P39.4Very low33.5Very low100 Ų100139.9 Ų139.965%0.64975%0.754SS**PPolyproline II helixtrans-61.3150.9165.228.4-33.8000109.2D889P887-D889 PolarHBondContact O-N 3.1Å
888P40.7Very low34Very low117 Ų117139.8 Ų139.876%0.7675%0.751SS**PPolyproline II helixtrans-65.5119.9178.926.6-33.1000110.1V890P888-V890 PolarHBondContact O-N 3.16Å; P888-V890 VanDerWaalsContact O-N 3.12Å
889D37.8Very low34.6Very low114 Ų114137.1 Ų137.161%0.6175%0.745SS**  trans-59114.2171.1-72.2-54.2000108.4K886 P887 I891K886-D889 IonicContact NZ-OD2 3.45Å; K886-D889 PolarHBondContact NZ-OD2 3.18Å; P887-D889 PolarHBondContact O-N 3.1Å; D889-I891 PolarHBondContact O-N 3.06Å
890V36.3Very low35.2Very low132 Ų132140.8 Ų140.880%0.876%0.755SS**  trans-70.696.4176.6176.60000108.4P888 L892P888-V890 PolarHBondContact O-N 3.16Å; P888-V890 VanDerWaalsContact O-N 3.12Å; V890-L892 PolarHBondContact O-N 3.33Å
891I33.1Very low35.9Very low148 Ų148144.1 Ų144.176%0.75977%0.766SS**  trans-6798.4176.3-59172.2000108.8D889 K893D889-I891 PolarHBondContact O-N 3.06Å; I891-K893 PolarHBondContact O-N 3.32Å; I891-K893 VanDerWaalsContact O-N 3.17Å
892L36Very low36.6Very low155 Ų155144.4 Ų144.481%0.81277%0.768SS**  trans-64.2111.3159-72.8172.8000107.9V890 S894V890-L892 PolarHBondContact O-N 3.33Å; L892-S894 PolarHBondContact O-N 3.46Å
893K32.3Very low37.1Very low203 Ų203147.5 Ų147.588%0.88378%0.779SS**  trans-61.1101.4170.7-79.4178.4173.9173.60109.3I891 G895I891-K893 PolarHBondContact O-N 3.32Å; I891-K893 VanDerWaalsContact O-N 3.17Å; K893-G895 PolarHBondContact O-N 2.74Å
894S39.7Very low37.9Very low117 Ų117151.2 Ų151.282%0.81878%0.784SS**  trans-65.7120.4159.645.10000108.5L892 N896L892-S894 PolarHBondContact O-N 3.46Å; S894-N896 PolarHBondContact O-N 1.81Å
895G32.8Very low38.9Very low72 Ų72156.9 Ų156.974%0.74279%0.792SS**  trans-64132.1173.800000110.1K893 Y897K893-G895 PolarHBondContact O-N 2.74Å; G895-Y897 PolarHBondContact O-N 3.38Å; G895-Y897 VanDerWaalsContact O-N 3.13Å
896N34.1Very low39.8Very low135 Ų135152 Ų15272%0.72279%0.787SS**  trans-67.8107.6-176.1-159.445.5000110.5S894S894-N896 PolarHBondContact O-N 1.81Å
897Y38.8Very low40.7Very low234 Ų234150 Ų15092%0.91879%0.791SS**  trans-126.9141.5158.1-100.5-86.2000109G895G895-Y897 PolarHBondContact O-N 3.38Å; G895-Y897 VanDerWaalsContact O-N 3.13Å
898H40.8Very low41.5Very low135 Ų135151.1 Ų151.163%0.62580%0.798SS**  trans-88.4151.3-153.6-107.4-89.9000114.1
899D39.4Very low42Very low132 Ų132155.6 Ų155.671%0.70681%0.805SS**  trans80.7141.8144.2-57.3-23000122.3
900E43Very low42.2Very low182 Ų182158.9 Ų158.985%0.8582%0.819SS**  trans74.897160.6-69178-171.200121.1
901M41.1Very low42.9Very low176 Ų176157.7 Ų157.787%0.86781%0.814SS**  trans29.7113.1131.4-66.5-176.617000119.3
902D44Very low43.6Very low163 Ų163156.7 Ų156.787%0.87282%0.818SS**  -162.4150.3112.1-109.6-29.8000112.7
903L41Very low43.8Very low170 Ų170157.7 Ų157.789%0.8982%0.822SS**  trans-90.5115.9179.7-86.572.7000111.4
904E45.4Very low44Very low196 Ų196159.4 Ų159.492%0.91682%0.824SS**  trans-125.9154.5163.6-74.5-149.2123.100114.5
905R48.6Very low43.7Very low236 Ų236157.5 Ų157.589%0.89182%0.822SS**PPolyproline II helixtrans-83.1157.6-159.8-73.6172.9172.4163.6-2.4114.2
906P55.3Low43.9Very low116 Ų116161.1 Ų161.175%0.75382%0.823SS**PPolyproline II helixtrans-63148.5170.427.8-35.8000112.5
907P55.3Low43.9Very low118 Ų118162.3 Ų162.377%0.76683%0.828SS**PPolyproline II helixtrans-71.6154.7-174.728.3-35.4000113.9
908P55.3Low43.6Very low123 Ų123157 Ų15780%0.79982%0.82SS**PPolyproline II helixtrans-74150.9-178.330.4-35.5000113.5
909K52.5Low43.3Very low210 Ų210157.9 Ų157.991%0.91383%0.83SS**PPolyproline II helixtrans-69.8131.6177.6-67.8-177.5176.2-178.20112.1
910M42.1Very low42.9Very low184 Ų184160.7 Ų160.791%0.90684%0.836SS**PPolyproline II helixtrans-72.5145.9172-92.8-177.6154.200112.8
911P51.2Low42.5Very low107 Ų107158.4 Ų158.470%0.69583%0.828SS**PPolyproline II helixtrans-80156170.533.6-34.3000112.3
912P47.2Very low42.3Very low127 Ų127155.5 Ų155.583%0.82582%0.823SS**PPolyproline II helixtrans-71.7130.3-177.728.5-34.5000112.7R914P912-R914 PolarHBondContact O-N 3.27Å
913L39.1Very low42Very low175 Ų175157.5 Ų157.592%0.91682%0.82SS**  trans-73.3115.6176-76.4163.8000111.2G915L913-G915 PolarHBondContact O-N 3.01Å
914R37.5Very low41.9Very low240 Ų240161 Ų16191%0.90684%0.84SS**  trans-77.2106.3163.1-79.2-176.5169.8-170.4-3.5109.2P912 I916P912-R914 PolarHBondContact O-N 3.27Å; R914-I916 PolarHBondContact O-N 3.08Å
915G34.1Very low41.7Very low76 Ų76159.3 Ų159.378%0.78484%0.836SS**  trans-65.6120.7170.800000111.3L913 L917L913-G915 PolarHBondContact O-N 3.01Å; G915-L917 PolarHBondContact O-N 3.01Å
916I35.9Very low41.3Very low149 Ų149155.2 Ų155.276%0.76483%0.833SS**  trans-80.1115.5176.3-65.6172.1000108.6R914 T918R914-I916 PolarHBondContact O-N 3.08Å; I916-T918 HydrophobicContact CG2-CG2 3.99Å; I916-T918 PolarHBondContact O-N 2.95Å
917L33.3Very low40.6Very low160 Ų160157.4 Ų157.484%0.83884%0.838SS**  trans-75.9108167.9-86.9160.5000109.9G915G915-L917 PolarHBondContact O-N 3.01Å
918T33.6Very low39.7Very low121 Ų121159.7 Ų159.774%0.74284%0.842SS**  trans-125.481.4162.148.50000110.4I916 K920I916-T918 HydrophobicContact CG2-CG2 3.99Å; I916-T918 PolarHBondContact O-N 2.95Å; T918-K920 PolarHBondContact O-N 3.04Å
919N33.5Very low38.7Very low155 Ų155162 Ų16283%0.82985%0.845SS**  trans-65.4112.3157.4-90.2-16.7000108.3
920K32.1Very low37.8Very low190 Ų190158.8 Ų158.883%0.82684%0.84SS**  trans-132.293161.2-142.6178.4-172.9-175.50109.6T918 C922T918-K920 PolarHBondContact O-N 3.04Å; K920-C922 PolarHBondContact O-N 3.3Å
921I34Very low37.5Very low135 Ų135157 Ų15769%0.69284%0.835SS**  trans-63.3127.5167.1-61.8164.2000107.4Y923I921-Y923 HydrophobicContact CG2-CD2 3.64Å; I921-Y923 HydrophobicContact CG2-CE2 3.7Å
922C36.8Very low36.4Very low114 Ų114160.8 Ų160.877%0.7785%0.846SS**  trans-128120.4158.2-72.20000106.8K920K920-C922 PolarHBondContact O-N 3.3Å
923Y38.4Very low35.5Very low206 Ų206163.7 Ų163.781%0.80885%0.848SS**  trans-84.5136.7170.3-83.4-95.7000109.1I921I921-Y923 HydrophobicContact CG2-CD2 3.64Å; I921-Y923 HydrophobicContact CG2-CE2 3.7Å
924D38.2Very low35.2Very low243 Ų243162.6 Ų162.6100%1.29984%0.842SS**  trans-147.70130.2-98.8-27.1000107.4

Retrieved 924 of 924 residues in 186.3 ms (Link to these results)

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