A0A3Q0KKM1_SCHMA Loading...

Venom allergen-like (VAL) 8 protein

AlphaFold DB , UniProt , Accession A0A3Q0KKM1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 249 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
1M63.7Low85.1Confident201 Ų201137.1 Ų137.199%0.9964%0.635SS**  0-38.90-122.8165.470.500114.3F3M1-F3 PolarHBondContact O-N 3.04Å
2K80.6Confident85.5Confident171 Ų171131.9 Ų131.974%0.74362%0.615SS**Hα-helixtrans-62-39.4-176-64-176.6178.8179.30115.5Q5 I6K2-Q5 PolarHBondContact O-N 3.45Å; K2-I6 WeakPolarHBondContact O-CG1 3.42Å; K2-I6 PolarHBondContact O-N 3.39Å
3F83.4Confident85.7Confident162 Ų162125.6 Ų125.671%0.71160%0.595SS**Hα-helixtrans-63.4-45-177.2-174-99.1000113.6M1 Q5 I6 L7M1-F3 PolarHBondContact O-N 3.04Å; F3-Q5 VanDerWaalsContact C-N 3.32Å; F3-Q5 PolarHBondContact O-N 3.26Å; F3-I6 PolarHBondContact O-N 2.99Å; F3-L7 PolarHBondContact O-N 3.34Å
4K85.3Confident85.7Confident176 Ų176121.7 Ų121.777%0.76558%0.578SS**Hα-helixtrans-61.7-38.5177.6-72.1-171.9176-175.20112.1Y8K4-Y8 WeakPolarHBondContact O-CB 3.33Å; K4-Y8 PolarHBondContact O-N 2.94Å
5Q84.5Confident85.5Confident112 Ų112122.5 Ų122.552%0.52358%0.575SS.*Hα-helixtrans-66.9-43.2175.7-78.6175.2-35.500112.1K2 F3 Y8 I9K2-Q5 PolarHBondContact O-N 3.45Å; F3-Q5 VanDerWaalsContact C-N 3.32Å; F3-Q5 PolarHBondContact O-N 3.26Å; Q5-Y8 PolarHBondContact O-N 2.95Å; Q5-I9 VanDerWaalsContact O-CG1 3.28Å; Q5-I9 WeakPolarHBondContact O-CG1 3.44Å; Q5-I9 PolarHBondContact O-N 3.35Å
6I86.6Confident85.2Confident111 Ų111120.1 Ų120.157%0.56957%0.566SS**Hα-helixtrans-63.2-46.4177.5-66.5165.3000110.7K2 F3 Y8 I9 F10K2-I6 WeakPolarHBondContact O-CG1 3.42Å; K2-I6 PolarHBondContact O-N 3.39Å; F3-I6 PolarHBondContact O-N 2.99Å; I6-Y8 VanDerWaalsContact C-N 3.33Å; I6-Y8 PolarHBondContact O-N 2.98Å; I6-I9 PolarHBondContact O-N 2.94Å; I6-F10 WeakPolarHBondContact O-CB 3.33Å; I6-F10 PolarHBondContact O-N 3.31Å
7L88.1Confident84.9Confident82 Ų82121.1 Ų121.143%0.42957%0.567SS.*Hα-helixtrans-60.8-42.4176.7-178.561.4000111.6F3 F10 L11F3-L7 PolarHBondContact O-N 3.34Å; L7-F10 PolarHBondContact O-N 2.95Å; L7-L11 HydrophobicContact CD1-CD1 4.23Å; L7-L11 HydrophobicContact CD1-CG 4.18Å; L7-L11 HydrophobicContact CG-CD1 4.04Å; L7-L11 HydrophobicContact CG-CG 4.4Å; L7-L11 WeakPolarHBondContact O-CB 3.28Å; L7-L11 VanDerWaalsContact O-CG 3.29Å; L7-L11 WeakPolarHBondContact O-CG 3.43Å; L7-L11 PolarHBondContact O-N 3.44Å
8Y90.8Very high84.3Confident157 Ų157117.8 Ų117.862%0.61656%0.556SS**Hα-helixtrans-61.9-46.5176.2179.7-96.9000112.3K4 Q5 I6 F10 L11 L12K4-Y8 WeakPolarHBondContact O-CB 3.33Å; K4-Y8 PolarHBondContact O-N 2.94Å; Q5-Y8 PolarHBondContact O-N 2.95Å; I6-Y8 VanDerWaalsContact C-N 3.33Å; I6-Y8 PolarHBondContact O-N 2.98Å; Y8-F10 VanDerWaalsContact C-N 3.31Å; Y8-F10 PolarHBondContact O-N 3.22Å; Y8-L11 PolarHBondContact O-N 3.46Å; Y8-L12 HydrophobicContact CE1-CD2 4.28Å; Y8-L12 VanDerWaalsContact O-CB 3.27Å; Y8-L12 WeakPolarHBondContact O-CB 3.29Å; Y8-L12 PolarHBondContact O-N 3.34Å
9I91.2Very high83.8Confident114 Ų114117.3 Ų117.359%0.58555%0.552SS**Hα-helixtrans-61.1-41.7176.9-68.4165.7000110.7Q5 I6 L12 S13Q5-I9 VanDerWaalsContact O-CG1 3.28Å; Q5-I9 WeakPolarHBondContact O-CG1 3.44Å; Q5-I9 PolarHBondContact O-N 3.35Å; I6-I9 PolarHBondContact O-N 2.94Å; I9-L12 PolarHBondContact O-N 2.88Å; I9-S13 WeakPolarHBondContact O-CB 3.35Å; I9-S13 PolarHBondContact O-N 3.48Å
10F90.8Very high83.2Confident124 Ų124116.1 Ų116.154%0.54455%0.548SS..Hα-helixtrans-65.6-47178.2-175.1-104.2000112.3I6 L7 Y8 L12 S13 I14I6-F10 WeakPolarHBondContact O-CB 3.33Å; I6-F10 PolarHBondContact O-N 3.31Å; L7-F10 PolarHBondContact O-N 2.95Å; Y8-F10 VanDerWaalsContact C-N 3.31Å; Y8-F10 PolarHBondContact O-N 3.22Å; F10-L12 VanDerWaalsContact C-N 3.34Å; F10-L12 PolarHBondContact O-N 2.86Å; F10-S13 WeakPolarHBondContact O-CB 3.27Å; F10-S13 PolarHBondContact O-N 2.87Å; F10-I14 HydrophobicContact CD1-CD1 3.65Å; F10-I14 HydrophobicContact CD1-CG1 4.49Å; F10-I14 HydrophobicContact CE1-CD1 3.2Å; F10-I14 HydrophobicContact CE1-CG1 4.24Å; F10-I14 HydrophobicContact CE2-CD1 4.43Å; F10-I14 HydrophobicContact CG-CD1 4.44Å; F10-I14 HydrophobicContact CZ-CD1 3.64Å; F10-I14 HydrophobicContact CZ-CG1 4.37Å; F10-I14 WeakPolarHBondContact O-CG1 3.35Å; F10-I14 PolarHBondContact O-N 2.89Å
11L90.7Very high82.4Confident98 Ų98115.5 Ų115.551%0.51355%0.552SS.*Hα-helixtrans-62.3-40.8175.8-71174.8000111.8L7 Y8 I14 Y15L7-L11 HydrophobicContact CD1-CD1 4.23Å; L7-L11 HydrophobicContact CD1-CG 4.18Å; L7-L11 HydrophobicContact CG-CD1 4.04Å; L7-L11 HydrophobicContact CG-CG 4.4Å; L7-L11 WeakPolarHBondContact O-CB 3.28Å; L7-L11 VanDerWaalsContact O-CG 3.29Å; L7-L11 WeakPolarHBondContact O-CG 3.43Å; L7-L11 PolarHBondContact O-N 3.44Å; Y8-L11 PolarHBondContact O-N 3.46Å; L11-I14 PolarHBondContact O-N 3.18Å; L11-Y15 WeakPolarHBondContact O-CB 3.44Å; L11-Y15 PolarHBondContact O-N 3.43Å
12L90.3Very high82.5Confident75 Ų75113.6 Ų113.639%0.39354%0.538SS..Hα-helixtrans-63.8-42.3174.8-17564.5000111.2Y8 I9 F10 Y15 I16Y8-L12 HydrophobicContact CE1-CD2 4.28Å; Y8-L12 VanDerWaalsContact O-CB 3.27Å; Y8-L12 WeakPolarHBondContact O-CB 3.29Å; Y8-L12 PolarHBondContact O-N 3.34Å; I9-L12 PolarHBondContact O-N 2.88Å; F10-L12 VanDerWaalsContact C-N 3.34Å; F10-L12 PolarHBondContact O-N 2.86Å; L12-Y15 PolarHBondContact O-N 2.79Å; L12-I16 HydrophobicContact CD1-CD1 4.32Å; L12-I16 HydrophobicContact CG-CD1 3.96Å; L12-I16 WeakPolarHBondContact O-CB 3.46Å; L12-I16 VanDerWaalsContact O-CG1 3.23Å; L12-I16 WeakPolarHBondContact O-CG1 3.32Å; L12-I16 PolarHBondContact O-N 3.18Å
13S88.1Confident82.3Confident50 Ų50108.9 Ų108.935%0.3552%0.524SS..Hα-helixtrans-61.4-44.9175.2-1740000111.9I9 F10 I16 K17I9-S13 WeakPolarHBondContact O-CB 3.35Å; I9-S13 PolarHBondContact O-N 3.48Å; F10-S13 WeakPolarHBondContact O-CB 3.27Å; F10-S13 PolarHBondContact O-N 2.87Å; S13-I16 PolarHBondContact O-N 2.84Å; S13-K17 WeakPolarHBondContact O-CB 3.31Å; S13-K17 VanDerWaalsContact O-CG 3.31Å; S13-K17 WeakPolarHBondContact O-CG 3.26Å; S13-K17 PolarHBondContact O-N 3.4Å
14I85.5Confident82.2Confident71 Ų71104.8 Ų104.836%0.36451%0.507SS..Hα-helixtrans-60.4-50.1174.1-71172000110F10 L11 I16 K17 V18F10-I14 HydrophobicContact CD1-CD1 3.65Å; F10-I14 HydrophobicContact CD1-CG1 4.49Å; F10-I14 HydrophobicContact CE1-CD1 3.2Å; F10-I14 HydrophobicContact CE1-CG1 4.24Å; F10-I14 HydrophobicContact CE2-CD1 4.43Å; F10-I14 HydrophobicContact CG-CD1 4.44Å; F10-I14 HydrophobicContact CZ-CD1 3.64Å; F10-I14 HydrophobicContact CZ-CG1 4.37Å; F10-I14 WeakPolarHBondContact O-CG1 3.35Å; F10-I14 PolarHBondContact O-N 2.89Å; L11-I14 PolarHBondContact O-N 3.18Å; I14-I16 VanDerWaalsContact C-N 3.32Å; I14-I16 PolarHBondContact O-N 3.45Å; I14-K17 PolarHBondContact O-N 3.1Å; I14-V18 HydrophobicContact CG2-CG2 3.93Å; I14-V18 VanDerWaalsContact O-CB 3.27Å; I14-V18 WeakPolarHBondContact O-CB 3.27Å; I14-V18 WeakPolarHBondContact O-CG2 3.18Å; I14-V18 PolarHBondContact O-N 3.27Å
15Y83.6Confident82.4Confident134 Ų13496.6 Ų96.653%0.52547%0.472SS..Hα-helixtrans-57.7-44179.9176.1-100.6000112.2L11 L12 V18 K19L11-Y15 WeakPolarHBondContact O-CB 3.44Å; L11-Y15 PolarHBondContact O-N 3.43Å; L12-Y15 PolarHBondContact O-N 2.79Å; Y15-V18 PolarHBondContact O-N 2.95Å; Y15-K19 HydrophobicContact CD1-CG 4.4Å; Y15-K19 HydrophobicContact CD2-CG 4.44Å; Y15-K19 HydrophobicContact CE1-CG 4Å; Y15-K19 HydrophobicContact CE2-CD 4.49Å; Y15-K19 HydrophobicContact CE2-CG 4.03Å; Y15-K19 VanDerWaalsContact CZ-CE 3.48Å; Y15-K19 WeakPolarHBondContact O-CB 3.46Å; Y15-K19 WeakPolarHBondContact O-CG 3.23Å; Y15-K19 PolarHBondContact O-N 3.33Å; Y15-K19 WeakPolarHBondContact OH-CE 3.09Å
16I80.5Confident82.5Confident84 Ų84100.8 Ų100.843%0.43149%0.489SS..Hα-helixtrans-62.1-49.3175.8-69.4166.2000110.4L12 S13 I14 V18 K19 I20L12-I16 HydrophobicContact CD1-CD1 4.32Å; L12-I16 HydrophobicContact CG-CD1 3.96Å; L12-I16 WeakPolarHBondContact O-CB 3.46Å; L12-I16 VanDerWaalsContact O-CG1 3.23Å; L12-I16 WeakPolarHBondContact O-CG1 3.32Å; L12-I16 PolarHBondContact O-N 3.18Å; S13-I16 PolarHBondContact O-N 2.84Å; I14-I16 VanDerWaalsContact C-N 3.32Å; I14-I16 PolarHBondContact O-N 3.45Å; I16-V18 VanDerWaalsContact C-N 3.34Å; I16-V18 PolarHBondContact O-N 3.44Å; I16-K19 PolarHBondContact O-N 3.36Å; I16-I20 HydrophobicContact CG2-CD1 3.7Å; I16-I20 HydrophobicContact CG2-CG1 4.4Å; I16-I20 VanDerWaalsContact O-CG1 3.26Å; I16-I20 WeakPolarHBondContact O-CG1 3.47Å; I16-I20 PolarHBondContact O-N 3.41Å
17K79.2Confident82.9Confident137 Ų13799 Ų9960%0.59648%0.48SS*.Hα-helixtrans-60-44.9178.5-73.9177.1179.8-175.80111.7S13 I14 I20 V21S13-K17 WeakPolarHBondContact O-CB 3.31Å; S13-K17 VanDerWaalsContact O-CG 3.31Å; S13-K17 WeakPolarHBondContact O-CG 3.26Å; S13-K17 PolarHBondContact O-N 3.4Å; I14-K17 PolarHBondContact O-N 3.1Å; K17-I20 PolarHBondContact O-N 3.43Å; K17-V21 VanDerWaalsContact O-CG2 3.32Å; K17-V21 WeakPolarHBondContact O-CG2 3.32Å; K17-V21 PolarHBondContact O-N 3.38Å
18V74.3Confident83.3Confident61 Ų6197.6 Ų97.637%0.3748%0.481SS..Hα-helixtrans-59-51.5176.3166.20000110I14 Y15 I16 I20 V21 F22I14-V18 HydrophobicContact CG2-CG2 3.93Å; I14-V18 VanDerWaalsContact O-CB 3.27Å; I14-V18 WeakPolarHBondContact O-CB 3.27Å; I14-V18 WeakPolarHBondContact O-CG2 3.18Å; I14-V18 PolarHBondContact O-N 3.27Å; Y15-V18 PolarHBondContact O-N 2.95Å; I16-V18 VanDerWaalsContact C-N 3.34Å; I16-V18 PolarHBondContact O-N 3.44Å; V18-I20 PolarHBondContact O-N 3.21Å; V18-V21 PolarHBondContact O-N 3.48Å; V18-F22 HydrophobicContact CG1-CD2 3.55Å; V18-F22 HydrophobicContact CG1-CE2 3.65Å; V18-F22 WeakPolarHBondContact O-CD2 3.17Å; V18-F22 PolarHBondContact O-N 2.88Å
19K75.4Confident83.6Confident108 Ų10893.9 Ų93.947%0.4747%0.469SS..Hα-helixtrans-58.9-44.7177-78.6-70.9-172.6-179.80112.1Y15 I16 V21 F22 T23Y15-K19 HydrophobicContact CD1-CG 4.4Å; Y15-K19 HydrophobicContact CD2-CG 4.44Å; Y15-K19 HydrophobicContact CE1-CG 4Å; Y15-K19 HydrophobicContact CE2-CD 4.49Å; Y15-K19 HydrophobicContact CE2-CG 4.03Å; Y15-K19 VanDerWaalsContact CZ-CE 3.48Å; Y15-K19 WeakPolarHBondContact O-CB 3.46Å; Y15-K19 WeakPolarHBondContact O-CG 3.23Å; Y15-K19 PolarHBondContact O-N 3.33Å; Y15-K19 WeakPolarHBondContact OH-CE 3.09Å; I16-K19 PolarHBondContact O-N 3.36Å; K19-V21 PolarHBondContact O-N 3.32Å; K19-F22 PolarHBondContact O-N 3.34Å; K19-T23 WeakPolarHBondContact O-CB 3.39Å; K19-T23 WeakPolarHBondContact O-CG2 3.39Å; K19-T23 PolarHBondContact O-N 2.88Å; K19-T23 PolarHBondContact O-OG1 3.41Å; K19-T23 VanDerWaalsContact O-OG1 3.09Å
20I70.9Confident84Confident94 Ų9489.9 Ų89.948%0.48245%0.448SS..Hα-helixtrans-57.2-51.5176.6-69.3165.9000110I16 K17 V18 F22 T23 Q24I16-I20 HydrophobicContact CG2-CD1 3.7Å; I16-I20 HydrophobicContact CG2-CG1 4.4Å; I16-I20 VanDerWaalsContact O-CG1 3.26Å; I16-I20 WeakPolarHBondContact O-CG1 3.47Å; I16-I20 PolarHBondContact O-N 3.41Å; K17-I20 PolarHBondContact O-N 3.43Å; V18-I20 PolarHBondContact O-N 3.21Å; I20-F22 PolarHBondContact O-N 3.2Å; I20-T23 PolarHBondContact O-N 3.1Å; I20-T23 VanDerWaalsContact O-N 3.16Å; I20-T23 PolarHBondContact O-OG1 3.2Å; I20-Q24 WeakPolarHBondContact O-CG 3.45Å
21V67.1Low84.2Confident103 Ų10389.1 Ų89.162%0.62444%0.442SS*.Hα-helixtrans-60.5-44.2-179.7173.10000112K17 V18 K19 T23 Q24K17-V21 VanDerWaalsContact O-CG2 3.32Å; K17-V21 WeakPolarHBondContact O-CG2 3.32Å; K17-V21 PolarHBondContact O-N 3.38Å; V18-V21 PolarHBondContact O-N 3.48Å; K19-V21 PolarHBondContact O-N 3.32Å; V21-T23 PolarHBondContact O-N 3.27Å; V21-Q24 PolarHBondContact O-N 2.69Å
22F66.2Low84.6Confident161 Ų16188.7 Ų88.771%0.70644%0.436SS*.Hα-helixtrans-71.5-16.9179.5-79.9-69.8000114.1V18 K19 I20V18-F22 HydrophobicContact CG1-CD2 3.55Å; V18-F22 HydrophobicContact CG1-CE2 3.65Å; V18-F22 WeakPolarHBondContact O-CD2 3.17Å; V18-F22 PolarHBondContact O-N 2.88Å; K19-F22 PolarHBondContact O-N 3.34Å; I20-F22 PolarHBondContact O-N 3.2Å
23T75.2Confident84.9Confident73 Ų7385.1 Ų85.145%0.44842%0.417SS..THydrogen-bonded Turntrans-89.10.8174.457.60000113.8K19 I20 V21 W63K19-T23 WeakPolarHBondContact O-CB 3.39Å; K19-T23 WeakPolarHBondContact O-CG2 3.39Å; K19-T23 PolarHBondContact O-N 2.88Å; K19-T23 PolarHBondContact O-OG1 3.41Å; K19-T23 VanDerWaalsContact O-OG1 3.09Å; I20-T23 PolarHBondContact O-N 3.1Å; I20-T23 VanDerWaalsContact O-N 3.16Å; I20-T23 PolarHBondContact O-OG1 3.2Å; V21-T23 PolarHBondContact O-N 3.27Å; T23-W63 WeakPolarHBondContact O-CB 3.19Å
24Q82.7Confident85.4Confident75 Ų7582.8 Ų82.835%0.3540%0.401SS..SBendtrans-96.6149.7179-66-67.3-53.700111.4I20 V21I20-Q24 WeakPolarHBondContact O-CG 3.45Å; V21-Q24 PolarHBondContact O-N 2.69Å
25P89.4Confident86Confident4 Ų484.9 Ų84.93%0.02641%0.409CS..  trans-55.8140.6171-7.18.9000111.7L30 R31 W63P25-L30 HydrophobicContact CB-CB 3.53Å; P25-L30 HydrophobicContact CG-CB 4.02Å; P25-R31 HydrophobicContact CB-CG 4.02Å; P25-R31 HydrophobicContact CG-CG 3.96Å; P25-R31 VanDerWaalsContact O-CD 3.31Å; P25-R31 WeakPolarHBondContact O-CD 3.24Å; P25-R31 WeakPolarHBondContact O-CG 2.97Å; P25-R31 PolarHBondContact O-NH1 3.36Å; P25-W63 HydrophobicContact CB-CD2 4.25Å; P25-W63 HydrophobicContact CB-CH2 4.32Å; P25-W63 HydrophobicContact CB-CZ2 3.94Å; P25-W63 HydrophobicContact CG-CD2 3.49Å; P25-W63 VanDerWaalsContact CG-CD2 3.49Å; P25-W63 HydrophobicContact CG-CE3 3.62Å; P25-W63 HydrophobicContact CG-CG 3.97Å; P25-W63 HydrophobicContact CG-CH2 3.99Å; P25-W63 HydrophobicContact CG-CZ2 3.91Å; P25-W63 HydrophobicContact CG-CZ3 3.86Å
26K86.7Confident86.7Confident201 Ų20180.9 Ų80.987%0.87439%0.393SS*.SBendtrans-74.3-32.8174.5-66.8-175.1-178.6178.40112.4R31K26-R31 VanDerWaalsContact C-NH1 3.29Å; K26-R31 PolarHBondContact O-NH1 3.32Å
27D95Very high87.6Confident72 Ų7276.9 Ų76.939%0.38537%0.373SS..SBendtrans-75.2138.6177.5178.1-88.7000111.7Q29 L30 R31D27-Q29 WeakPolarHBondContact OD1-CA 2.97Å; D27-Q29 VanDerWaalsContact OD1-CB 3.24Å; D27-Q29 WeakPolarHBondContact OD1-CB 3.11Å; D27-Q29 PolarHBondContact OD1-N 3.46Å; D27-L30 HydrophobicContact CB-CB 4.1Å; D27-L30 HydrophobicContact CB-CD1 3.88Å; D27-L30 HydrophobicContact CB-CG 3.84Å; D27-L30 PolarHBondContact OD1-N 2.97Å; D27-R31 WeakPolarHBondContact O-CG 3.17Å; D27-R31 PolarHBondContact O-N 3.3Å
28A95.9Very high88.5Confident54 Ų5471 Ų7145%0.44635%0.348SS..Hα-helixtrans-69.8-35-175.700000113.3R31 K32A28-R31 PolarHBondContact O-N 2.86Å; A28-K32 PolarHBondContact O-N 3.44Å; A28-K32 VanDerWaalsContact O-N 3.08Å
29Q97.6Very high89.7Confident78 Ų7872.5 Ų72.536%0.36435%0.351SS..Hα-helixtrans-71-41.2176.9-64.2-175.17800110.6D27 R31 K32 L33 I104 I147D27-Q29 WeakPolarHBondContact OD1-CA 2.97Å; D27-Q29 VanDerWaalsContact OD1-CB 3.24Å; D27-Q29 WeakPolarHBondContact OD1-CB 3.11Å; D27-Q29 PolarHBondContact OD1-N 3.46Å; Q29-R31 VanDerWaalsContact C-N 3.33Å; Q29-R31 PolarHBondContact O-N 2.92Å; Q29-K32 WeakPolarHBondContact O-CB 3.37Å; Q29-K32 PolarHBondContact O-N 3.33Å; Q29-L33 PolarHBondContact O-N 3.47Å; Q29-I104 HydrophobicContact CB-CD1 3.85Å; Q29-I104 HydrophobicContact CB-CG2 4.31Å; Q29-I104 HydrophobicContact CG-CD1 4.28Å; Q29-I104 WeakPolarHBondContact O-CD1 3.39Å; Q29-I147 HydrophobicContact CB-CD1 3.52Å
30L97.9Very high90.8Very high30 Ų3067.6 Ų67.616%0.15733%0.33CS..Hα-helixtrans-63.3-37.7174.6-60.8-174.8000112.2P25 D27 L33 L34 W63 C145 I147P25-L30 HydrophobicContact CB-CB 3.53Å; P25-L30 HydrophobicContact CG-CB 4.02Å; D27-L30 HydrophobicContact CB-CB 4.1Å; D27-L30 HydrophobicContact CB-CD1 3.88Å; D27-L30 HydrophobicContact CB-CG 3.84Å; D27-L30 PolarHBondContact OD1-N 2.97Å; L30-L33 HydrophobicContact CD2-CD1 4.27Å; L30-L33 PolarHBondContact O-N 3.23Å; L30-L34 PolarHBondContact O-N 2.79Å; L30-L34 VanDerWaalsContact O-N 3.1Å; L30-W63 HydrophobicContact CB-CH2 3.75Å; L30-W63 HydrophobicContact CB-CZ2 4.15Å; L30-W63 HydrophobicContact CD1-CH2 4.16Å; L30-W63 HydrophobicContact CD1-CZ2 3.97Å; L30-W63 HydrophobicContact CD2-CH2 4.16Å; L30-W63 HydrophobicContact CG-CH2 4.23Å; L30-C145 HydrophobicContact CD2-CB 4.11Å; L30-C145 WeakPolarHBondContact CD2-O 3.33Å; L30-I147 HydrophobicContact CD2-CD1 3.61Å; L30-I147 HydrophobicContact CD2-CG1 3.88Å; L30-I147 HydrophobicContact CG-CD1 4.42Å
31R96.6Very high92.1Very high108 Ų10863.1 Ų63.141%0.40831%0.307SS..Hα-helixtrans-62.2-43.2171.6-75.5-165.2-60.8-88.8-0.7112.5P25 K26 D27 A28 Q29 L34 Q35P25-R31 HydrophobicContact CB-CG 4.02Å; P25-R31 HydrophobicContact CG-CG 3.96Å; P25-R31 VanDerWaalsContact O-CD 3.31Å; P25-R31 WeakPolarHBondContact O-CD 3.24Å; P25-R31 WeakPolarHBondContact O-CG 2.97Å; P25-R31 PolarHBondContact O-NH1 3.36Å; K26-R31 VanDerWaalsContact C-NH1 3.29Å; K26-R31 PolarHBondContact O-NH1 3.32Å; D27-R31 WeakPolarHBondContact O-CG 3.17Å; D27-R31 PolarHBondContact O-N 3.3Å; A28-R31 PolarHBondContact O-N 2.86Å; Q29-R31 VanDerWaalsContact C-N 3.33Å; Q29-R31 PolarHBondContact O-N 2.92Å; R31-L34 PolarHBondContact O-N 3.5Å; R31-Q35 WeakPolarHBondContact O-CB 3.49Å; R31-Q35 PolarHBondContact O-N 3.37Å
32K97.7Very high93.5Very high89 Ų8964.8 Ų64.839%0.38730%0.302SS..Hα-helixtrans-61.3-43.9175.4-80.6-179164-1660111.7A28 Q29 L34 Q35 Y36 I104 E105A28-K32 PolarHBondContact O-N 3.44Å; A28-K32 VanDerWaalsContact O-N 3.08Å; Q29-K32 WeakPolarHBondContact O-CB 3.37Å; Q29-K32 PolarHBondContact O-N 3.33Å; K32-L34 PolarHBondContact O-N 3.35Å; K32-Q35 CarbonylContact O-C 3.57Å; K32-Q35 WeakPolarHBondContact O-CA 3.4Å; K32-Q35 WeakPolarHBondContact O-CB 3.48Å; K32-Q35 PolarHBondContact O-N 3.2Å; K32-Q35 VanDerWaalsContact O-N 3.11Å; K32-Y36 HydrophobicContact CB-CE2 4.3Å; K32-Y36 VanDerWaalsContact O-CG 3.26Å; K32-Y36 PolarHBondContact O-N 3.07Å; K32-I104 HydrophobicContact CB-CD1 3.65Å; K32-I104 HydrophobicContact CD-CD1 3.89Å; K32-I104 HydrophobicContact CG-CD1 4.47Å; K32-E105 IonicContact NZ-OE1 3.57Å; K32-E105 PolarHBondContact NZ-OE1 3.05Å
33L98.4Very high95Very high0 Ų059.3 Ų59.30%028%0.28CS..Hα-helixtrans-56.9-49.8175.6-76.4173.2000111Q29 L30 Q35 Y36 H37 I104 F108 C145 I147 V162Q29-L33 PolarHBondContact O-N 3.47Å; L30-L33 HydrophobicContact CD2-CD1 4.27Å; L30-L33 PolarHBondContact O-N 3.23Å; L33-Q35 VanDerWaalsContact C-N 3.29Å; L33-Q35 PolarHBondContact O-N 3.06Å; L33-Y36 PolarHBondContact O-N 2.77Å; L33-H37 PolarHBondContact O-N 2.65Å; L33-H37 VanDerWaalsContact O-N 3.07Å; L33-H37 PolarHBondContact O-ND1 2.81Å; L33-I104 HydrophobicContact CD2-CB 4.22Å; L33-I104 HydrophobicContact CG-CB 4.43Å; L33-I104 HydrophobicContact CG-CD1 4.35Å; L33-F108 HydrophobicContact CD2-CB 4.36Å; L33-F108 HydrophobicContact CD2-CD2 4.36Å; L33-C145 HydrophobicContact CD1-CB 3.84Å; L33-I147 HydrophobicContact CD1-CD1 3.89Å; L33-I147 HydrophobicContact CD1-CG1 4.12Å; L33-V162 HydrophobicContact CD1-CG1 3.98Å; L33-V162 HydrophobicContact CD2-CG1 4.44Å
34L98.1Very high96.1Very high1 Ų155.9 Ų55.91%0.00526%0.259CS..Hα-helixtrans-59.3-39.9175.7179.361.5000112.5L30 R31 K32 H37 N38 L61 W63 V143L30-L34 PolarHBondContact O-N 2.79Å; L30-L34 VanDerWaalsContact O-N 3.1Å; R31-L34 PolarHBondContact O-N 3.5Å; K32-L34 PolarHBondContact O-N 3.35Å; L34-H37 PolarHBondContact O-N 3.41Å; L34-N38 PolarHBondContact O-N 2.81Å; L34-N38 VanDerWaalsContact O-N 3.16Å; L34-N38 PolarHBondContact O-ND2 2.83Å; L34-L61 HydrophobicContact CD1-CB 4.32Å; L34-W63 HydrophobicContact CB-CE3 4.25Å; L34-W63 HydrophobicContact CB-CZ3 4.49Å; L34-W63 HydrophobicContact CD2-CB 4.05Å; L34-W63 HydrophobicContact CD2-CE3 4.32Å; L34-V143 HydrophobicContact CD1-CG1 3.55Å
35Q97.8Very high96.8Very high116 Ų11654 Ų5454%0.54225%0.253SS..Hα-helixtrans-61-47.7175.1179.1-178.4-23.600111.5R31 K32 L33 H37 N38 E39R31-Q35 WeakPolarHBondContact O-CB 3.49Å; R31-Q35 PolarHBondContact O-N 3.37Å; K32-Q35 CarbonylContact O-C 3.57Å; K32-Q35 WeakPolarHBondContact O-CA 3.4Å; K32-Q35 WeakPolarHBondContact O-CB 3.48Å; K32-Q35 PolarHBondContact O-N 3.2Å; K32-Q35 VanDerWaalsContact O-N 3.11Å; L33-Q35 VanDerWaalsContact C-N 3.29Å; L33-Q35 PolarHBondContact O-N 3.06Å; Q35-H37 VanDerWaalsContact C-N 3.33Å; Q35-H37 PolarHBondContact O-N 3.48Å; Q35-N38 PolarHBondContact O-N 3.24Å; Q35-E39 WeakPolarHBondContact O-CB 3.41Å; Q35-E39 PolarHBondContact O-N 3.47Å
36Y98.6Very high97Very high49 Ų4956.4 Ų56.419%0.19227%0.273CS..Hα-helixtrans-61-40.5179.8-63.4-24.2000112.2K32 L33 N38 E39 L40 I104 E105 F108K32-Y36 HydrophobicContact CB-CE2 4.3Å; K32-Y36 VanDerWaalsContact O-CG 3.26Å; K32-Y36 PolarHBondContact O-N 3.07Å; L33-Y36 PolarHBondContact O-N 2.77Å; Y36-N38 PolarHBondContact O-N 1.99Å; Y36-E39 PolarHBondContact O-N 3.25Å; Y36-L40 WeakPolarHBondContact O-CB 3.16Å; Y36-L40 PolarHBondContact O-N 3.16Å; Y36-I104 HydrophobicContact CE2-CD1 4.43Å; Y36-E105 HydrophobicContact CE2-CG 4.05Å; Y36-E105 WeakPolarHBondContact OH-CG 3.38Å; Y36-E105 PolarHBondContact OH-OE1 2.85Å; Y36-F108 HydrophobicContact CD2-CB 4.02Å; Y36-F108 HydrophobicContact CD2-CD1 4.2Å; Y36-F108 HydrophobicContact CD2-CD2 4.48Å; Y36-F108 AromaticContact CD2-CG 3.95Å; Y36-F108 HydrophobicContact CD2-CG 3.95Å; Y36-F108 HydrophobicContact CG-CD1 4.2Å; Y36-F108 HydrophobicContact CG-CG 4.29Å; Y36-F108 WeakPolarHBondContact O-CZ 3.35Å
37H98.7Very high97.4Very high0 Ų048.2 Ų48.20%024%0.241CC..Hα-helixtrans-57.2-50.7173.3-75.476.1000111.7L33 L34 Q35 L40 R41 L61 F108 L135 Y166L33-H37 PolarHBondContact O-N 2.65Å; L33-H37 VanDerWaalsContact O-N 3.07Å; L33-H37 PolarHBondContact O-ND1 2.81Å; L34-H37 PolarHBondContact O-N 3.41Å; Q35-H37 VanDerWaalsContact C-N 3.33Å; Q35-H37 PolarHBondContact O-N 3.48Å; H37-L40 PolarHBondContact O-N 3.42Å; H37-R41 VanDerWaalsContact O-CG 3.3Å; H37-R41 WeakPolarHBondContact O-CG 3.48Å; H37-R41 PolarHBondContact O-N 2.78Å; H37-R41 VanDerWaalsContact O-N 3.13Å; H37-L61 HydrophobicContact CB-CD1 4.21Å; H37-F108 AromaticContact CE1-CE2 3.65Å; H37-F108 AromaticContact CG-CE2 3.84Å; H37-F108 AromaticContact ND1-CE2 3.45Å; H37-F108 WeakPolarHBondContact ND1-CE2 3.33Å; H37-L135 WeakPolarHBondContact CD2-CD2 3.33Å; H37-L135 WeakPolarHBondContact NE2-CD2 3.32Å; H37-Y166 AromaticContact CD2-CE1 3.69Å; H37-Y166 AromaticContact NE2-CE1 3.35Å; H37-Y166 VanDerWaalsContact NE2-CE1 3.35Å; H37-Y166 WeakPolarHBondContact NE2-CE1 3.27Å; H37-Y166 AromaticContact NE2-CZ 3.62Å; H37-Y166 PolarHBondContact NE2-OH 2.96Å
38N98.6Very high97.5Very high15 Ų1551.8 Ų51.88%0.0825%0.253CS..Hα-helixtrans-70.1-35.8-176.8-71.4-21.6000111.8L34 Q35 Y36 R41 R42 D60 L61L34-N38 PolarHBondContact O-N 2.81Å; L34-N38 VanDerWaalsContact O-N 3.16Å; L34-N38 PolarHBondContact O-ND2 2.83Å; Q35-N38 PolarHBondContact O-N 3.24Å; Y36-N38 PolarHBondContact O-N 1.99Å; N38-R41 PolarHBondContact O-N 3.09Å; N38-R42 WeakPolarHBondContact O-CB 3.5Å; N38-R42 WeakPolarHBondContact O-CD 3.24Å; N38-R42 WeakPolarHBondContact O-CG 3.46Å; N38-R42 PolarHBondContact O-N 2.85Å; N38-D60 HydrophobicContact CB-CB 4.37Å; N38-D60 WeakPolarHBondContact OD1-CA 3.42Å; N38-L61 PolarHBondContact ND2-O 3.25Å; N38-L61 PolarHBondContact OD1-N 3.34Å
39E98.4Very high97.4Very high91 Ų9150 Ų5043%0.42524%0.236SC..Hα-helixtrans-61.7-47.4173.5-177.3174.6166.200111.8Q35 Y36 R41 R42 N43Q35-E39 WeakPolarHBondContact O-CB 3.41Å; Q35-E39 PolarHBondContact O-N 3.47Å; Y36-E39 PolarHBondContact O-N 3.25Å; E39-R41 PolarHBondContact O-N 3Å; E39-R42 PolarHBondContact O-N 3.37Å; E39-N43 VanDerWaalsContact O-CB 3.31Å; E39-N43 WeakPolarHBondContact O-CB 3.38Å; E39-N43 VanDerWaalsContact O-CG 3.24Å; E39-N43 PolarHBondContact O-N 2.81Å; E39-N43 PolarHBondContact O-ND2 3.41Å
40L98.6Very high97.2Very high6 Ų654.5 Ų54.53%0.03126%0.257CS..Hα-helixtrans-58.4-47.8176.6176.259.7000111.8Y36 H37 R42 N43 L44 L49 F108 K112 L135 V136Y36-L40 WeakPolarHBondContact O-CB 3.16Å; Y36-L40 PolarHBondContact O-N 3.16Å; H37-L40 PolarHBondContact O-N 3.42Å; L40-R42 PolarHBondContact O-N 3.5Å; L40-N43 PolarHBondContact O-N 3.43Å; L40-L44 WeakPolarHBondContact O-CB 3.21Å; L40-L44 PolarHBondContact O-N 3.19Å; L40-L49 HydrophobicContact CD1-CD1 4.35Å; L40-L49 HydrophobicContact CD1-CD2 4.06Å; L40-F108 HydrophobicContact CB-CZ 4.37Å; L40-F108 HydrophobicContact CD2-CZ 4.28Å; L40-K112 HydrophobicContact CD1-CD 4.18Å; L40-K112 HydrophobicContact CD1-CG 3.93Å; L40-K112 HydrophobicContact CD2-CB 4.48Å; L40-K112 HydrophobicContact CD2-CG 4.04Å; L40-L135 HydrophobicContact CD2-CB 3.8Å; L40-L135 HydrophobicContact CD2-CD1 3.71Å; L40-L135 HydrophobicContact CD2-CG 4.38Å; L40-V136 HydrophobicContact CD2-CG1 4.09Å; L40-V136 HydrophobicContact CG-CG1 4.08Å
41R98.6Very high97Very high0 Ų056.8 Ų56.80%029%0.288CS..Hα-helixtrans-61.5-41.8179.7-70.5172.371.684.7-3.2112.5H37 N38 E39 T45 L58 P59 L135 W137H37-R41 VanDerWaalsContact O-CG 3.3Å; H37-R41 WeakPolarHBondContact O-CG 3.48Å; H37-R41 PolarHBondContact O-N 2.78Å; H37-R41 VanDerWaalsContact O-N 3.13Å; N38-R41 PolarHBondContact O-N 3.09Å; E39-R41 PolarHBondContact O-N 3Å; R41-T45 PolarHBondContact O-N 3.35Å; R41-T45 VanDerWaalsContact O-N 3.1Å; R41-T45 PolarHBondContact O-OG1 3.45Å; R41-L58 HydrophobicContact CB-CB 4Å; R41-L58 HydrophobicContact CB-CD1 4.48Å; R41-L58 HydrophobicContact CG-CB 4.45Å; R41-P59 VanDerWaalsContact CZ-O 3.3Å; R41-P59 PolarHBondContact NE-O 2.8Å; R41-P59 PolarHBondContact NH2-O 3.49Å; R41-L135 PolarHBondContact NH1-O 3.36Å; R41-W137 PolarHBondContact NH1-O 3.32Å
42R97.9Very high97.1Very high138 Ų13852.4 Ų52.452%0.52127%0.272SS..Hα-helixtrans-66.9-43.7174.2-69.7170.7-170.3-175.83.7111.7N38 E39 L40 L44 T45 A46 D60N38-R42 WeakPolarHBondContact O-CB 3.5Å; N38-R42 WeakPolarHBondContact O-CD 3.24Å; N38-R42 WeakPolarHBondContact O-CG 3.46Å; N38-R42 PolarHBondContact O-N 2.85Å; E39-R42 PolarHBondContact O-N 3.37Å; L40-R42 PolarHBondContact O-N 3.5Å; R42-L44 VanDerWaalsContact C-N 3.34Å; R42-L44 PolarHBondContact O-N 3.24Å; R42-T45 PolarHBondContact O-N 2.81Å; R42-A46 WeakPolarHBondContact O-CB 3.31Å; R42-A46 PolarHBondContact O-N 3.27Å; R42-D60 IonicContact CZ-OD1 3.56Å; R42-D60 IonicContact CZ-OD2 3.42Å; R42-D60 IonicContact NE-OD1 2.81Å; R42-D60 PolarHBondContact NE-OD1 2.91Å; R42-D60 IonicContact NE-OD2 3.41Å; R42-D60 PolarHBondContact NE-OD2 3.1Å; R42-D60 IonicContact NH2-OD1 3.5Å; R42-D60 IonicContact NH2-OD2 2.65Å; R42-D60 PolarHBondContact NH2-OD2 3.48Å
43N97.4Very high97Very high46 Ų4648.5 Ų48.525%0.24626%0.256CS..Hα-helixtrans-61.7-42.1178.5-77.5-15.3000111.4E39 L40 A46 C47 K48E39-N43 VanDerWaalsContact O-CB 3.31Å; E39-N43 WeakPolarHBondContact O-CB 3.38Å; E39-N43 VanDerWaalsContact O-CG 3.24Å; E39-N43 PolarHBondContact O-N 2.81Å; E39-N43 PolarHBondContact O-ND2 3.41Å; L40-N43 PolarHBondContact O-N 3.43Å; N43-A46 CarbonylContact O-C 3.59Å; N43-A46 PolarHBondContact O-N 3.46Å; N43-C47 PolarHBondContact O-N 3.42Å; N43-K48 HydrophobicContact CB-CB 4.04Å; N43-K48 PolarHBondContact O-N 3.1Å
44L97.6Very high97Very high1 Ų148.6 Ų48.61%0.00526%0.257CS..Hα-helixtrans-64.2-41.4175-178.859.6000112L40 R42 A46 C47 L49 Q52 P53 P54 A55 L58 V136 Y178L40-L44 WeakPolarHBondContact O-CB 3.21Å; L40-L44 PolarHBondContact O-N 3.19Å; R42-L44 VanDerWaalsContact C-N 3.34Å; R42-L44 PolarHBondContact O-N 3.24Å; L44-A46 VanDerWaalsContact C-N 3.31Å; L44-A46 PolarHBondContact O-N 3.13Å; L44-C47 PolarHBondContact O-N 2.98Å; L44-L49 HydrophobicContact CD1-CB 4.18Å; L44-L49 HydrophobicContact CD1-CD2 4.11Å; L44-Q52 HydrophobicContact CD1-CB 3.96Å; L44-P53 WeakPolarHBondContact CD1-O 3.37Å; L44-P54 VanDerWaalsContact O-CA 3.24Å; L44-P54 WeakPolarHBondContact O-CA 3.49Å; L44-P54 WeakPolarHBondContact O-CB 3.37Å; L44-A55 HydrophobicContact CD2-CB 4.22Å; L44-A55 HydrophobicContact CG-CB 4.02Å; L44-A55 PolarHBondContact O-N 3.44Å; L44-L58 HydrophobicContact CB-CD1 4.4Å; L44-L58 HydrophobicContact CD2-CD1 3.55Å; L44-L58 HydrophobicContact CG-CD1 4.19Å; L44-V136 HydrophobicContact CD2-CB 3.77Å; L44-V136 HydrophobicContact CD2-CG1 3.61Å; L44-V136 HydrophobicContact CD2-CG2 4.34Å; L44-Y178 HydrophobicContact CD2-CD1 3.87Å; L44-Y178 HydrophobicContact CD2-CE1 3.45Å; L44-Y178 VanDerWaalsContact CD2-CE1 3.45Å; L44-Y178 HydrophobicContact CD2-CE2 4.36Å
45T96.8Very high97Very high34 Ų3448.6 Ų48.621%0.20926%0.256CS..Hα-helixtrans-68.3-32.2174.8-56.50000112.2R41 R42 C47 K181R41-T45 PolarHBondContact O-N 3.35Å; R41-T45 VanDerWaalsContact O-N 3.1Å; R41-T45 PolarHBondContact O-OG1 3.45Å; R42-T45 PolarHBondContact O-N 2.81Å; T45-C47 VanDerWaalsContact C-N 3.28Å; T45-C47 PolarHBondContact O-N 3.1Å; T45-K181 VanDerWaalsContact O-CE 3.24Å; T45-K181 WeakPolarHBondContact O-CE 3.48Å; T45-K181 PolarHBondContact O-NZ 2.97Å
46A94.9Very high96.9Very high55 Ų5548.3 Ų48.346%0.45525%0.254SS..THydrogen-bonded Turntrans-88.310.3179.300000113.5R42 N43 L44 K48R42-A46 WeakPolarHBondContact O-CB 3.31Å; R42-A46 PolarHBondContact O-N 3.27Å; N43-A46 CarbonylContact O-C 3.59Å; N43-A46 PolarHBondContact O-N 3.46Å; L44-A46 VanDerWaalsContact C-N 3.31Å; L44-A46 PolarHBondContact O-N 3.13Å; A46-K48 VanDerWaalsContact C-N 3.29Å; A46-K48 HydrophobicContact CB-CD 4.33Å; A46-K48 HydrophobicContact CB-CG 4.25Å; A46-K48 PolarHBondContact O-N 2.83Å
47C95.2Very high96.8Very high30 Ų3051.2 Ų51.220%0.20327%0.272CS..THydrogen-bonded Turntrans64.133173.4-33.90000113.6N43 L44 T45 P54 C186N43-C47 PolarHBondContact O-N 3.42Å; L44-C47 PolarHBondContact O-N 2.98Å; T45-C47 VanDerWaalsContact C-N 3.28Å; T45-C47 PolarHBondContact O-N 3.1Å; C47-P54 HydrophobicContact CB-CB 4.03Å; C47-P54 WeakPolarHBondContact SG-CB 3.35Å; C47-C186 HydrophobicContact CB-CB 3.67Å; C47-C186 WeakPolarHBondContact CB-SG 3.49Å; C47-C186 WeakPolarHBondContact SG-CB 3.38Å; C47-C186 CovalentContact SG-SG 1.99Å; C47-C186 PolarHBondContact SG-SG 3.24Å
48K95.4Very high96.7Very high146 Ų14651.6 Ų51.664%0.63527%0.274SS*.  trans-105.24.3-178.2-61.5-178177.4-177.60113.8N43 A46N43-K48 HydrophobicContact CB-CB 4.04Å; N43-K48 PolarHBondContact O-N 3.1Å; A46-K48 VanDerWaalsContact C-N 3.29Å; A46-K48 HydrophobicContact CB-CD 4.33Å; A46-K48 HydrophobicContact CB-CG 4.25Å; A46-K48 PolarHBondContact O-N 2.83Å
49L95.6Very high96.6Very high18 Ų1854 Ų549%0.09429%0.291CS..SBendtrans-108.295.7175.6-166.768.3000108.8L40 L44 Q52 Y115 Y132L40-L49 HydrophobicContact CD1-CD1 4.35Å; L40-L49 HydrophobicContact CD1-CD2 4.06Å; L44-L49 HydrophobicContact CD1-CB 4.18Å; L44-L49 HydrophobicContact CD1-CD2 4.11Å; L49-Q52 HydrophobicContact CD2-CB 4.26Å; L49-Q52 HydrophobicContact CD2-CG 4.03Å; L49-Q52 HydrophobicContact CG-CB 4.47Å; L49-Q52 HydrophobicContact CG-CG 4.37Å; L49-Q52 PolarHBondContact O-N 3.06Å; L49-Y115 HydrophobicContact CD1-CD1 4Å; L49-Y115 HydrophobicContact CD1-CD2 4.19Å; L49-Y115 HydrophobicContact CD1-CE1 3.93Å; L49-Y115 HydrophobicContact CD1-CE2 4.1Å; L49-Y115 HydrophobicContact CD1-CG 4.17Å; L49-Y115 HydrophobicContact CD2-CD2 4.36Å; L49-Y115 HydrophobicContact CD2-CG 4.15Å; L49-Y115 HydrophobicContact CG-CD2 4.11Å; L49-Y115 HydrophobicContact CG-CE2 4.32Å; L49-Y115 HydrophobicContact CG-CG 4.29Å; L49-Y132 HydrophobicContact CD2-CE2 3.86Å
50E92.9Very high96.5Very high171 Ų17152.7 Ų52.780%0.79929%0.287SS*.THydrogen-bonded Turntrans-60.6145.9-178.8-65.1-176.8179.300111.7Q52 Y115E50-Q52 PolarHBondContact O-N 2.71Å; E50-Y115 WeakPolarHBondContact O-CE2 3.45Å
51G94.4Very high96.5Very high79 Ų7952.7 Ų52.781%0.81429%0.287SS*.THydrogen-bonded Turntrans80.6-5.5-177.700000115.2
52Q96.9Very high96.4Very high15 Ų1559.2 Ų59.27%0.0732%0.315CS..SBendtrans-120.6137.5177.2-64.3-66.2-45.200110.5L44 L49 E50 Y115 Y118 Y132 Y178L44-Q52 HydrophobicContact CD1-CB 3.96Å; L49-Q52 HydrophobicContact CD2-CB 4.26Å; L49-Q52 HydrophobicContact CD2-CG 4.03Å; L49-Q52 HydrophobicContact CG-CB 4.47Å; L49-Q52 HydrophobicContact CG-CG 4.37Å; L49-Q52 PolarHBondContact O-N 3.06Å; E50-Q52 PolarHBondContact O-N 2.71Å; Q52-Y115 HydrophobicContact CG-CD2 4.1Å; Q52-Y115 PolarHBondContact NE2-O 3.05Å; Q52-Y118 PolarHBondContact NE2-O 3.36Å; Q52-Y132 WeakPolarHBondContact CG-OH 3.37Å; Q52-Y132 PolarHBondContact OE1-OH 3.48Å; Q52-Y178 PolarHBondContact OE1-OH 2.91Å
53P97.2Very high96.4Very high7 Ų753.5 Ų53.55%0.04529%0.294CS..PPolyproline II helixtrans-66.2141.9173.928-31.9000109.7L44 A55 Y120 Y178 A180L44-P53 WeakPolarHBondContact CD1-O 3.37Å; P53-A55 PolarHBondContact O-N 2.73Å; P53-Y120 HydrophobicContact CG-CD1 3.41Å; P53-Y120 VanDerWaalsContact CG-CD1 3.41Å; P53-Y120 HydrophobicContact CG-CD2 3.81Å; P53-Y120 HydrophobicContact CG-CE1 3.94Å; P53-Y120 HydrophobicContact CG-CE2 4.28Å; P53-Y120 HydrophobicContact CG-CG 3.35Å; P53-Y178 HydrophobicContact CG-CE2 4.46Å; P53-Y178 WeakPolarHBondContact O-CE2 3.31Å; P53-Y178 PolarHBondContact O-OH 3.41Å; P53-Y178 VanDerWaalsContact O-OH 3.1Å; P53-A180 HydrophobicContact CB-CB 3.9Å; P53-A180 HydrophobicContact CG-CB 4.06Å
54P97.3Very high96.3Very high3 Ų352.2 Ų52.22%0.01929%0.287CS..PPolyproline II helixtrans-65.3140.6-177.827.3-34.6000110.7L44 C47 A180 K181L44-P54 VanDerWaalsContact O-CA 3.24Å; L44-P54 WeakPolarHBondContact O-CA 3.49Å; L44-P54 WeakPolarHBondContact O-CB 3.37Å; C47-P54 HydrophobicContact CB-CB 4.03Å; C47-P54 WeakPolarHBondContact SG-CB 3.35Å; P54-A180 CarbonylContact O-C 3.1Å; P54-A180 WeakPolarHBondContact O-CA 3.46Å; P54-K181 HydrophobicContact CB-CG 4.01Å; P54-K181 HydrophobicContact CG-CG 3.76Å; P54-K181 WeakPolarHBondContact CG-O 3.23Å; P54-K181 WeakPolarHBondContact O-CG 3.35Å; P54-K181 PolarHBondContact O-N 3.17Å
55A97.8Very high96.2Very high0 Ų057.4 Ų57.40%031%0.314CS..BIsolated β-bridgetrans-73.5142.1175.700000110.7L44 P53 L58 Y178 K181L44-A55 HydrophobicContact CD2-CB 4.22Å; L44-A55 HydrophobicContact CG-CB 4.02Å; L44-A55 PolarHBondContact O-N 3.44Å; P53-A55 PolarHBondContact O-N 2.73Å; A55-L58 HydrophobicContact CB-CD1 3.49Å; A55-L58 VanDerWaalsContact CB-CD1 3.49Å; A55-L58 HydrophobicContact CB-CG 3.59Å; A55-Y178 HydrophobicContact CB-CD2 3.55Å; A55-Y178 HydrophobicContact CB-CE2 4.05Å; A55-Y178 HydrophobicContact CB-CG 3.91Å; A55-K181 WeakPolarHBondContact O-CE 3.45Å
56K97Very high96.2Very high111 Ų11160.3 Ų60.348%0.48333%0.326SS..SBendtrans-66.6-43.2174.6-174.4176.8-180174.20111.7E179 K181K56-E179 HydrophobicContact CB-CB 4.45Å; K56-E179 HydrophobicContact CB-CG 4.48Å; K56-E179 WeakPolarHBondContact CB-O 3.06Å; K56-E179 VanDerWaalsContact CD-CD 3.42Å; K56-E179 HydrophobicContact CD-CG 4.09Å; K56-E179 VanDerWaalsContact CD-OE1 3.27Å; K56-E179 WeakPolarHBondContact CD-OE1 3.24Å; K56-E179 PolarHBondContact N-O 3.26Å; K56-E179 IonicContact NZ-OE1 2.69Å; K56-E179 PolarHBondContact NZ-OE1 3.16Å; K56-E179 IonicContact NZ-OE2 3.74Å; K56-K181 HydrophobicContact CB-CB 4.14Å
57N95.5Very high96.3Very high109 Ų10957.7 Ų57.758%0.58330%0.304SS*.  trans-156.9116.2178.5179.539.4000111
58L96.7Very high96.4Very high8 Ų856.8 Ų56.84%0.04230%0.298CS..  trans-127.794.1168.2-71.5176.4000109.3R41 L44 A55 V136 Q138R41-L58 HydrophobicContact CB-CB 4Å; R41-L58 HydrophobicContact CB-CD1 4.48Å; R41-L58 HydrophobicContact CG-CB 4.45Å; L44-L58 HydrophobicContact CB-CD1 4.4Å; L44-L58 HydrophobicContact CD2-CD1 3.55Å; L44-L58 HydrophobicContact CG-CD1 4.19Å; A55-L58 HydrophobicContact CB-CD1 3.49Å; A55-L58 VanDerWaalsContact CB-CD1 3.49Å; A55-L58 HydrophobicContact CB-CG 3.59Å; L58-V136 HydrophobicContact CD1-CB 4.23Å; L58-V136 WeakPolarHBondContact CD2-O 3.45Å; L58-Q138 HydrophobicContact CD2-CB 3.76Å
59P95.9Very high96.5Very high65 Ų6552.9 Ų52.942%0.42229%0.289SS..PPolyproline II helixtrans-66.2154.317828.3-34.6000110.7R41 L61R41-P59 VanDerWaalsContact CZ-O 3.3Å; R41-P59 PolarHBondContact NE-O 2.8Å; R41-P59 PolarHBondContact NH2-O 3.49Å; P59-L61 PolarHBondContact O-N 2.93Å
60D97.7Very high96.6Very high65 Ų6556.1 Ų56.135%0.34830%0.303SS..PPolyproline II helixtrans-56.7137.8171.8-69-19.6000111.1N38 R42N38-D60 HydrophobicContact CB-CB 4.37Å; N38-D60 WeakPolarHBondContact OD1-CA 3.42Å; R42-D60 IonicContact CZ-OD1 3.56Å; R42-D60 IonicContact CZ-OD2 3.42Å; R42-D60 IonicContact NE-OD1 2.81Å; R42-D60 PolarHBondContact NE-OD1 2.91Å; R42-D60 IonicContact NE-OD2 3.41Å; R42-D60 PolarHBondContact NE-OD2 3.1Å; R42-D60 IonicContact NH2-OD1 3.5Å; R42-D60 IonicContact NH2-OD2 2.65Å; R42-D60 PolarHBondContact NH2-OD2 3.48Å
61L97.9Very high96.8Very high6 Ų648 Ų483%0.03127%0.265CS..PPolyproline II helixtrans-70.5146.3169.7-55.6-174.5000110.2L34 H37 N38 P59 T140 V143L34-L61 HydrophobicContact CD1-CB 4.32Å; H37-L61 HydrophobicContact CB-CD1 4.21Å; N38-L61 PolarHBondContact ND2-O 3.25Å; N38-L61 PolarHBondContact OD1-N 3.34Å; P59-L61 PolarHBondContact O-N 2.93Å; L61-T140 HydrophobicContact CD1-CG2 4.36Å; L61-T140 HydrophobicContact CD2-CG2 3.97Å; L61-T140 WeakPolarHBondContact CD2-O 3.18Å; L61-V143 HydrophobicContact CB-CG1 3.99Å; L61-V143 HydrophobicContact CD1-CB 4.04Å; L61-V143 HydrophobicContact CD1-CG1 4.02Å
62K96.4Very high97Very high136 Ų13647.7 Ų47.759%0.59124%0.241SC*.EExtended strand (participates in β ladder)trans-97.5149.5171.5-63.6173.6-174.3174.40109.7T141 H142 V143K62-T141 PolarHBondContact N-O 2.88Å; K62-H142 CarbonylContact O-C 3.4Å; K62-H142 WeakPolarHBondContact O-CA 3.32Å; K62-V143 PolarHBondContact O-N 3.29Å
63W97.3Very high97Very high19 Ų1950.6 Ų50.67%0.07226%0.257CS..EExtended strand (participates in β ladder)trans-73.2142.9171.5-168.4-107.4000110.9T23 P25 L30 L34 N65 A68 V143 C145T23-W63 WeakPolarHBondContact O-CB 3.19Å; P25-W63 HydrophobicContact CB-CD2 4.25Å; P25-W63 HydrophobicContact CB-CH2 4.32Å; P25-W63 HydrophobicContact CB-CZ2 3.94Å; P25-W63 HydrophobicContact CG-CD2 3.49Å; P25-W63 VanDerWaalsContact CG-CD2 3.49Å; P25-W63 HydrophobicContact CG-CE3 3.62Å; P25-W63 HydrophobicContact CG-CG 3.97Å; P25-W63 HydrophobicContact CG-CH2 3.99Å; P25-W63 HydrophobicContact CG-CZ2 3.91Å; P25-W63 HydrophobicContact CG-CZ3 3.86Å; L30-W63 HydrophobicContact CB-CH2 3.75Å; L30-W63 HydrophobicContact CB-CZ2 4.15Å; L30-W63 HydrophobicContact CD1-CH2 4.16Å; L30-W63 HydrophobicContact CD1-CZ2 3.97Å; L30-W63 HydrophobicContact CD2-CH2 4.16Å; L30-W63 HydrophobicContact CG-CH2 4.23Å; L34-W63 HydrophobicContact CB-CE3 4.25Å; L34-W63 HydrophobicContact CB-CZ3 4.49Å; L34-W63 HydrophobicContact CD2-CB 4.05Å; L34-W63 HydrophobicContact CD2-CE3 4.32Å; W63-N65 VanDerWaalsContact CD1-OD1 3.24Å; W63-N65 PolarHBondContact NE1-OD1 3.47Å; W63-N65 VanDerWaalsContact NE1-OD1 3.12Å; W63-A68 HydrophobicContact CH2-CB 4.21Å; W63-A68 HydrophobicContact CZ2-CB 3.38Å; W63-V143 CarbonylContact C-O 3.59Å; W63-V143 WeakPolarHBondContact CA-O 3.17Å; W63-V143 HydrophobicContact CE3-CG1 4.48Å; W63-C145 HydrophobicContact CH2-CB 3.91Å; W63-C145 HydrophobicContact CZ3-CB 4.23Å
64D96.5Very high97Very high19 Ų1950.4 Ų50.410%0.10226%0.256CS..  trans-127.7124.8169.2-167.1-93.8000111.7E66 L67 A68 K90 W91 H142 V143D64-E66 WeakPolarHBondContact OD1-CB 3.35Å; D64-E66 PolarHBondContact OD1-N 3.35Å; D64-E66 VanDerWaalsContact OD1-N 3.09Å; D64-L67 HydrophobicContact CB-CB 4.08Å; D64-L67 HydrophobicContact CB-CD1 3.81Å; D64-L67 HydrophobicContact CB-CG 3.92Å; D64-L67 PolarHBondContact OD1-N 2.96Å; D64-L67 VanDerWaalsContact OD1-N 3.1Å; D64-A68 WeakPolarHBondContact O-CB 3.22Å; D64-A68 PolarHBondContact O-N 2.91Å; D64-K90 IonicContact OD1-NZ 2.66Å; D64-K90 PolarHBondContact OD1-NZ 3.12Å; D64-K90 IonicContact OD2-NZ 3.54Å; D64-K90 PolarHBondContact OD2-NZ 2.97Å; D64-W91 HydrophobicContact CB-CH2 4.15Å; D64-H142 HydrophobicContact CB-CB 4.06Å; D64-V143 PolarHBondContact N-O 3.3Å
65N95Very high97Very high109 Ų10950.2 Ų50.258%0.58326%0.255SS*.Hα-helixtrans-72.8-28.3-175.1-69.9-37.2000113.1W63 S69W63-N65 VanDerWaalsContact CD1-OD1 3.24Å; W63-N65 PolarHBondContact NE1-OD1 3.47Å; W63-N65 VanDerWaalsContact NE1-OD1 3.12Å; N65-S69 WeakPolarHBondContact O-CB 3.14Å; N65-S69 PolarHBondContact O-N 3.4Å
66E95.9Very high97Very high96 Ų9654.1 Ų54.145%0.44928%0.275SS..Hα-helixtrans-74.9-42.8178.3-66.5173.990.900110.4D64 A68 S69 K70 L87 K90D64-E66 WeakPolarHBondContact OD1-CB 3.35Å; D64-E66 PolarHBondContact OD1-N 3.35Å; D64-E66 VanDerWaalsContact OD1-N 3.09Å; E66-A68 VanDerWaalsContact C-N 3.28Å; E66-A68 PolarHBondContact O-N 3.38Å; E66-S69 PolarHBondContact O-N 3.11Å; E66-K70 WeakPolarHBondContact O-CG 3.34Å; E66-K70 PolarHBondContact O-N 3.44Å; E66-L87 HydrophobicContact CB-CD1 3.96Å; E66-L87 HydrophobicContact CB-CD2 4.18Å; E66-K90 VanDerWaalsContact OE2-CD 3.26Å; E66-K90 WeakPolarHBondContact OE2-CD 3.37Å; E66-K90 WeakPolarHBondContact OE2-CE 3.47Å; E66-K90 IonicContact OE2-NZ 2.61Å; E66-K90 PolarHBondContact OE2-NZ 3.06Å
67L97.7Very high96.9Very high0 Ų053.7 Ų53.70%028%0.275CS..Hα-helixtrans-56.2-44.9170-66.8-179.8000111.5D64 K70 A71 L87 W91 I94 H142 N165D64-L67 HydrophobicContact CB-CB 4.08Å; D64-L67 HydrophobicContact CB-CD1 3.81Å; D64-L67 HydrophobicContact CB-CG 3.92Å; D64-L67 PolarHBondContact OD1-N 2.96Å; D64-L67 VanDerWaalsContact OD1-N 3.1Å; L67-K70 PolarHBondContact O-N 2.87Å; L67-A71 WeakPolarHBondContact O-CB 3.36Å; L67-A71 PolarHBondContact O-N 2.99Å; L67-L87 HydrophobicContact CD2-CD1 3.69Å; L67-L87 HydrophobicContact CG-CD1 4.33Å; L67-W91 HydrophobicContact CD1-CH2 3.83Å; L67-W91 HydrophobicContact CD1-CZ3 3.82Å; L67-W91 HydrophobicContact CD2-CE3 4.15Å; L67-W91 HydrophobicContact CD2-CZ3 3.79Å; L67-W91 HydrophobicContact CG-CH2 4.12Å; L67-W91 HydrophobicContact CG-CZ3 3.7Å; L67-I94 HydrophobicContact CD2-CD1 3.66Å; L67-I94 HydrophobicContact CD2-CG1 4.25Å; L67-I94 HydrophobicContact CD2-CG2 3.95Å; L67-H142 HydrophobicContact CD1-CB 4.06Å; L67-N165 HydrophobicContact CB-CB 4.01Å; L67-N165 HydrophobicContact CD2-CB 3.95Å; L67-N165 HydrophobicContact CG-CB 4.49Å; L67-N165 PolarHBondContact O-ND2 2.61Å; L67-N165 VanDerWaalsContact O-ND2 3.11Å
68A97.9Very high96.8Very high10 Ų1049.3 Ų49.38%0.08325%0.253CS..Hα-helixtrans-66-40.4-179.900000112.6W63 D64 E66 A71 K72W63-A68 HydrophobicContact CH2-CB 4.21Å; W63-A68 HydrophobicContact CZ2-CB 3.38Å; D64-A68 WeakPolarHBondContact O-CB 3.22Å; D64-A68 PolarHBondContact O-N 2.91Å; E66-A68 VanDerWaalsContact C-N 3.28Å; E66-A68 PolarHBondContact O-N 3.38Å; A68-A71 PolarHBondContact O-N 3.37Å; A68-K72 WeakPolarHBondContact O-CB 3.43Å; A68-K72 PolarHBondContact O-N 3Å
69S96.6Very high96.5Very high64 Ų6454.5 Ų54.545%0.44827%0.273SS..Hα-helixtrans-60-49.6174.8-167.90000110.7N65 E66 A71 K72 D73N65-S69 WeakPolarHBondContact O-CB 3.14Å; N65-S69 PolarHBondContact O-N 3.4Å; E66-S69 PolarHBondContact O-N 3.11Å; S69-A71 VanDerWaalsContact C-N 3.31Å; S69-A71 PolarHBondContact O-N 3.07Å; S69-K72 WeakPolarHBondContact O-CB 3.49Å; S69-K72 PolarHBondContact O-N 3.49Å; S69-K72 VanDerWaalsContact O-N 3.11Å; S69-D73 VanDerWaalsContact O-CG 3.29Å; S69-D73 PolarHBondContact O-N 2.93Å
70K97.5Very high95.9Very high86 Ų8652.4 Ų52.437%0.37426%0.257SS..Hα-helixtrans-63.6-36.2178.6-64.3-63.5-176.9-174.70112.7E66 L67 K72 D73 L74 V85E66-K70 WeakPolarHBondContact O-CG 3.34Å; E66-K70 PolarHBondContact O-N 3.44Å; L67-K70 PolarHBondContact O-N 2.87Å; K70-K72 VanDerWaalsContact C-N 3.34Å; K70-D73 PolarHBondContact O-N 3.35Å; K70-L74 PolarHBondContact O-N 2.83Å; K70-V85 HydrophobicContact CB-CG1 3.82Å; K70-V85 HydrophobicContact CB-CG2 4.42Å; K70-V85 HydrophobicContact CG-CG1 3.91Å
71A98.2Very high95.4Very high0 Ų050.8 Ų50.80%025%0.248CC..Hα-helixtrans-67.2-38.3174.800000111.3L67 A68 S69 L74 A75 V163 N165L67-A71 WeakPolarHBondContact O-CB 3.36Å; L67-A71 PolarHBondContact O-N 2.99Å; A68-A71 PolarHBondContact O-N 3.37Å; S69-A71 VanDerWaalsContact C-N 3.31Å; S69-A71 PolarHBondContact O-N 3.07Å; A71-L74 PolarHBondContact O-N 3.48Å; A71-A75 WeakPolarHBondContact O-CB 3.34Å; A71-A75 PolarHBondContact O-N 3.2Å; A71-V163 HydrophobicContact CB-CB 4.11Å; A71-V163 HydrophobicContact CB-CG1 3.78Å; A71-V163 WeakPolarHBondContact O-CB 3.32Å; A71-N165 WeakPolarHBondContact CA-ND2 3.33Å; A71-N165 PolarHBondContact N-ND2 3.48Å
72K98.1Very high94.7Very high73 Ų7351.1 Ų51.132%0.31725%0.249SC..Hα-helixtrans-67.7-39.6176.3-179.555.9176.3161.90111.9A68 S69 K70 L74 A75 N76 I147 T148A68-K72 WeakPolarHBondContact O-CB 3.43Å; A68-K72 PolarHBondContact O-N 3Å; S69-K72 WeakPolarHBondContact O-CB 3.49Å; S69-K72 PolarHBondContact O-N 3.49Å; S69-K72 VanDerWaalsContact O-N 3.11Å; K70-K72 VanDerWaalsContact C-N 3.34Å; K72-L74 PolarHBondContact O-N 3.3Å; K72-A75 PolarHBondContact O-N 3.11Å; K72-N76 WeakPolarHBondContact CE-OD1 3.3Å; K72-N76 PolarHBondContact NZ-OD1 3.43Å; K72-N76 PolarHBondContact O-N 3.42Å; K72-N76 PolarHBondContact O-ND2 3.49Å; K72-N76 PolarHBondContact O-OD1 3.05Å; K72-I147 PolarHBondContact NZ-O 3.21Å; K72-T148 PolarHBondContact NZ-OG1 3.08Å
73D97.7Very high94.4Very high77 Ų7746.7 Ų46.741%0.41223%0.231SC..Hα-helixtrans-56.3-50.6174.6-65.1-23.8000110.4S69 K70 N76S69-D73 VanDerWaalsContact O-CG 3.29Å; S69-D73 PolarHBondContact O-N 2.93Å; K70-D73 PolarHBondContact O-N 3.35Å; D73-N76 WeakPolarHBondContact O-CB 3.37Å; D73-N76 PolarHBondContact O-N 3.39Å
74L96.1Very high94Very high2 Ų251.7 Ų51.71%0.0126%0.26CS..Hα-helixtrans-63.8-43.8176.7-176.362.3000112.5K70 A71 K72 N76 E77 H81 N83 I98 V163K70-L74 PolarHBondContact O-N 2.83Å; A71-L74 PolarHBondContact O-N 3.48Å; K72-L74 PolarHBondContact O-N 3.3Å; L74-N76 PolarHBondContact O-N 2.91Å; L74-E77 WeakPolarHBondContact O-CB 3.46Å; L74-E77 PolarHBondContact O-N 3.17Å; L74-H81 WeakPolarHBondContact CD1-CE1 3.49Å; L74-H81 VanDerWaalsContact CD1-NE2 3.28Å; L74-H81 WeakPolarHBondContact CD1-NE2 3.16Å; L74-N83 HydrophobicContact CD1-CB 4.23Å; L74-I98 HydrophobicContact CD2-CD1 3.56Å; L74-I98 HydrophobicContact CD2-CG1 4.37Å; L74-V163 HydrophobicContact CB-CG1 4.39Å; L74-V163 HydrophobicContact CB-CG2 4.35Å; L74-V163 HydrophobicContact CD2-CG1 3.87Å; L74-V163 HydrophobicContact CD2-CG2 4.14Å; L74-V163 HydrophobicContact CG-CG2 4.15Å
75A97.3Very high93.7Very high0 Ų051.9 Ų51.90%026%0.262CS..Hα-helixtrans-60.2-34.317900000111.9A71 K72 E77 C78 T148 V163A71-A75 WeakPolarHBondContact O-CB 3.34Å; A71-A75 PolarHBondContact O-N 3.2Å; K72-A75 PolarHBondContact O-N 3.11Å; A75-E77 PolarHBondContact O-N 3.37Å; A75-C78 PolarHBondContact O-N 3.1Å; A75-T148 WeakPolarHBondContact CB-OG1 3.26Å; A75-T148 WeakPolarHBondContact O-CB 3.47Å; A75-T148 PolarHBondContact O-OG1 3.44Å; A75-V163 HydrophobicContact CB-CB 4.38Å; A75-V163 HydrophobicContact CB-CG2 3.9Å
76N97.6Very high93.4Very high81 Ų8152.4 Ų52.443%0.43326%0.264SS..Hα-helixtrans-65.2-21.9177.5-68.7-26.8000113.4K72 D73 L74 C78 T148K72-N76 WeakPolarHBondContact CE-OD1 3.3Å; K72-N76 PolarHBondContact NZ-OD1 3.43Å; K72-N76 PolarHBondContact O-N 3.42Å; K72-N76 PolarHBondContact O-ND2 3.49Å; K72-N76 PolarHBondContact O-OD1 3.05Å; D73-N76 WeakPolarHBondContact O-CB 3.37Å; D73-N76 PolarHBondContact O-N 3.39Å; L74-N76 PolarHBondContact O-N 2.91Å; N76-C78 PolarHBondContact O-N 3.1Å; N76-T148 PolarHBondContact N-OG1 2.9Å; N76-T148 PolarHBondContact OD1-OG1 3.17Å
77E95.5Very high93.2Very high102 Ų10248.7 Ų48.748%0.47725%0.248SC..THydrogen-bonded Turntrans-66.8-20.9179-59-170.2-139.500112L74 A75 Y79 H81L74-E77 WeakPolarHBondContact O-CB 3.46Å; L74-E77 PolarHBondContact O-N 3.17Å; A75-E77 PolarHBondContact O-N 3.37Å; E77-Y79 PolarHBondContact O-N 3.31Å; E77-H81 IonicContact OE1-CE1 2.71Å; E77-H81 IonicContact OE1-NE2 2.67Å; E77-H81 IonicContact OE2-CE1 3.8Å; E77-H81 PolarHBondContact OE2-CE1 2.71Å; E77-H81 VanDerWaalsContact OE2-CE1 3.3Å; E77-H81 IonicContact OE2-NE2 3.86Å; E77-H81 PolarHBondContact OE2-NE2 3.21Å
78C93.1Very high92.7Very high18 Ų1853 Ų5312%0.12228%0.275CS..  trans46.649.8-177.8-70.30000111.4A75 N76 C150 S153 S155 F156A75-C78 PolarHBondContact O-N 3.1Å; N76-C78 PolarHBondContact O-N 3.1Å; C78-C150 WeakPolarHBondContact CA-SG 3.37Å; C78-C150 HydrophobicContact CB-CB 3.66Å; C78-C150 WeakPolarHBondContact CB-SG 3.05Å; C78-C150 VanDerWaalsContact SG-CA 3.58Å; C78-C150 WeakPolarHBondContact SG-CB 3.47Å; C78-C150 CovalentContact SG-SG 2.04Å; C78-C150 PolarHBondContact SG-SG 2.75Å; C78-S153 PolarHBondContact O-OG 3.27Å; C78-S155 CarbonylContact O-C 3.57Å; C78-S155 WeakPolarHBondContact O-CB 3.4Å; C78-F156 HydrophobicContact CB-CB 4.24Å; C78-F156 VanDerWaalsContact O-CB 3.26Å; C78-F156 WeakPolarHBondContact O-CB 3.36Å
79Y90Very high92.3Very high116 Ų11661.6 Ų61.646%0.45531%0.314SS..SBendtrans-145.5137.2177.9-176.5-124.9000108.4E77 H81E77-Y79 PolarHBondContact O-N 3.31Å; Y79-H81 HydrophobicContact CD1-CB 4.01Å; Y79-H81 AromaticContact CD1-CD2 3.24Å; Y79-H81 WeakPolarHBondContact CD1-CD2 3.49Å; Y79-H81 AromaticContact CD1-CG 3.78Å; Y79-H81 HydrophobicContact CE1-CB 4.01Å; Y79-H81 AromaticContact CG-CD2 3.97Å; Y79-H81 PolarHBondContact O-CD2 3.16Å; Y79-H81 PolarHBondContact O-N 3.36Å; Y79-H81 VanDerWaalsContact O-N 3.1Å
80F84.5Confident92.1Very high21 Ų2162 Ų629%0.09231%0.308CS..SBendtrans-84.189.8-177.5-152.9-48.1000110I98 F156 Y158 I240 C247F80-I98 HydrophobicContact CD1-CG2 4.12Å; F80-I98 HydrophobicContact CE1-CB 3.84Å; F80-I98 HydrophobicContact CE1-CG2 3.63Å; F80-I98 HydrophobicContact CE2-CG2 4.42Å; F80-I98 HydrophobicContact CZ-CB 4.16Å; F80-I98 HydrophobicContact CZ-CG2 3.88Å; F80-F156 HydrophobicContact CB-CD2 4.37Å; F80-F156 HydrophobicContact CB-CE2 4.19Å; F80-F156 AromaticContact CD2-CE2 3.98Å; F80-F156 HydrophobicContact CD2-CE2 3.98Å; F80-F156 HydrophobicContact CD2-CZ 4.49Å; F80-F156 HydrophobicContact CG-CE2 4.36Å; F80-Y158 HydrophobicContact CD2-CE2 4.15Å; F80-I240 WeakPolarHBondContact O-CD1 3.43Å; F80-C247 HydrophobicContact CD1-CB 3.48Å; F80-C247 VanDerWaalsContact CD1-CB 3.48Å; F80-C247 VanDerWaalsContact CD1-SG 3.57Å; F80-C247 HydrophobicContact CE1-CB 3.15Å; F80-C247 WeakPolarHBondContact CE1-SG 3.15Å; F80-C247 HydrophobicContact CG-CB 4.48Å; F80-C247 HydrophobicContact CZ-CB 3.82Å
81H86.8Confident92Very high32 Ų3259.4 Ų59.415%0.14830%0.296CS..  trans-150.4160.9171.871.2108000109.5L74 E77 Y79 I98L74-H81 WeakPolarHBondContact CD1-CE1 3.49Å; L74-H81 VanDerWaalsContact CD1-NE2 3.28Å; L74-H81 WeakPolarHBondContact CD1-NE2 3.16Å; E77-H81 IonicContact OE1-CE1 2.71Å; E77-H81 IonicContact OE1-NE2 2.67Å; E77-H81 IonicContact OE2-CE1 3.8Å; E77-H81 PolarHBondContact OE2-CE1 2.71Å; E77-H81 VanDerWaalsContact OE2-CE1 3.3Å; E77-H81 IonicContact OE2-NE2 3.86Å; E77-H81 PolarHBondContact OE2-NE2 3.21Å; Y79-H81 HydrophobicContact CD1-CB 4.01Å; Y79-H81 AromaticContact CD1-CD2 3.24Å; Y79-H81 WeakPolarHBondContact CD1-CD2 3.49Å; Y79-H81 AromaticContact CD1-CG 3.78Å; Y79-H81 HydrophobicContact CE1-CB 4.01Å; Y79-H81 AromaticContact CG-CD2 3.97Å; Y79-H81 PolarHBondContact O-CD2 3.16Å; Y79-H81 PolarHBondContact O-N 3.36Å; Y79-H81 VanDerWaalsContact O-N 3.1Å; H81-I98 WeakPolarHBondContact O-CD1 3.26Å
82H83.8Confident91.6Very high12 Ų1267.4 Ų67.46%0.05633%0.333CS..  trans-93.3162.5165.7-65.7-90.7000111.9Q96 I98 T242 T244 C245 C247H82-Q96 VanDerWaalsContact CA-OE1 3.27Å; H82-Q96 PolarHBondContact ND1-OE1 2.96Å; H82-I98 HydrophobicContact CB-CD1 4.23Å; H82-I98 WeakPolarHBondContact ND1-CD1 3.21Å; H82-T242 HydrophobicContact CB-CG2 4.37Å; H82-T242 VanDerWaalsContact CB-OG1 3.23Å; H82-T242 WeakPolarHBondContact CB-OG1 3.33Å; H82-T242 PolarHBondContact CD2-OG1 2.75Å; H82-T242 VanDerWaalsContact CG-OG1 3.3Å; H82-T244 WeakPolarHBondContact CB-OG1 3.46Å; H82-C245 WeakPolarHBondContact CE1-CB 3.47Å; H82-C245 VanDerWaalsContact CE1-SG 3.51Å; H82-C245 WeakPolarHBondContact NE2-CB 3.29Å; H82-C245 PolarHBondContact NE2-SG 2.94Å; H82-C247 PolarHBondContact CD2-SG 3.45Å; H82-C247 PolarHBondContact NE2-SG 3.44Å
83N88.8Confident91.3Very high43 Ų4365.9 Ų65.923%0.2333%0.325CS..  trans-128163.3168.265.9-5.1000110.9L74 Q96L74-N83 HydrophobicContact CD1-CB 4.23Å; N83-Q96 PolarHBondContact OD1-NE2 3.15Å
84D89.1Confident91.2Very high125 Ų12562.7 Ų62.767%0.66831%0.308SS*.  trans-79.1124167.9-70.6-33.2000109.2
85V90.8Very high91.2Very high23 Ų2362.6 Ų62.614%0.13931%0.308CS..  trans-101.7107.7176.3-179.80000109.1K70 L87 I94K70-V85 HydrophobicContact CB-CG1 3.82Å; K70-V85 HydrophobicContact CB-CG2 4.42Å; K70-V85 HydrophobicContact CG-CG1 3.91Å; V85-L87 HydrophobicContact CG1-CD1 4.46Å; V85-L87 HydrophobicContact CG1-CG 4.4Å; V85-I94 HydrophobicContact CB-CB 4.04Å; V85-I94 HydrophobicContact CB-CG1 4.35Å; V85-I94 HydrophobicContact CB-CG2 3.88Å; V85-I94 HydrophobicContact CG1-CB 4.32Å; V85-I94 HydrophobicContact CG1-CG1 4.18Å; V85-I94 HydrophobicContact CG1-CG2 4.01Å; V85-I94 HydrophobicContact CG2-CG2 4.46Å
86D88.3Confident91.2Very high120 Ų12062.8 Ų62.864%0.64231%0.309SS*.  trans-95.1114.9178.2-164.821000111.3P88D86-P88 VanDerWaalsContact OD1-CD 3.24Å; D86-P88 WeakPolarHBondContact OD1-CD 3.38Å
87L91.1Very high91.1Very high18 Ų1859 Ų599%0.09429%0.288CS..  trans-139.863.2172.1-69.5177.2000108.8E66 L67 V85 E89 K90 W91E66-L87 HydrophobicContact CB-CD1 3.96Å; E66-L87 HydrophobicContact CB-CD2 4.18Å; L67-L87 HydrophobicContact CD2-CD1 3.69Å; L67-L87 HydrophobicContact CG-CD1 4.33Å; V85-L87 HydrophobicContact CG1-CD1 4.46Å; V85-L87 HydrophobicContact CG1-CG 4.4Å; L87-E89 PolarHBondContact O-N 3.01Å; L87-K90 PolarHBondContact O-N 2.73Å; L87-W91 HydrophobicContact CD1-CE3 4.47Å; L87-W91 HydrophobicContact CD1-CZ3 4.26Å; L87-W91 PolarHBondContact O-N 2.91Å
88P87Confident91.1Very high90 Ų9054.2 Ų54.258%0.58427%0.266SS*.THydrogen-bonded Turntrans-70-22-162.128.8-32.6000112.6D86 K90D86-P88 VanDerWaalsContact OD1-CD 3.24Å; D86-P88 WeakPolarHBondContact OD1-CD 3.38Å; P88-K90 PolarHBondContact O-N 3.28Å
89E91.4Very high91.2Very high191 Ų19153.5 Ų53.589%0.89326%0.261SS*.THydrogen-bonded Turntrans-68.6-18.8174.5-61.5-172.717400113L87L87-E89 PolarHBondContact O-N 3.01Å
90K92.3Very high91.3Very high73 Ų7348.4 Ų48.432%0.31724%0.244SC..THydrogen-bonded Turntrans-115-44-173.5-59.9177.481.1175.30112.3D64 E66 L87 P88D64-K90 IonicContact OD1-NZ 2.66Å; D64-K90 PolarHBondContact OD1-NZ 3.12Å; D64-K90 IonicContact OD2-NZ 3.54Å; D64-K90 PolarHBondContact OD2-NZ 2.97Å; E66-K90 VanDerWaalsContact OE2-CD 3.26Å; E66-K90 WeakPolarHBondContact OE2-CD 3.37Å; E66-K90 WeakPolarHBondContact OE2-CE 3.47Å; E66-K90 IonicContact OE2-NZ 2.61Å; E66-K90 PolarHBondContact OE2-NZ 3.06Å; L87-K90 PolarHBondContact O-N 2.73Å; P88-K90 PolarHBondContact O-N 3.28Å
91W93.9Very high91.7Very high31 Ų3152 Ų5212%0.11726%0.258CS..  trans-148.3139.6-175.4-57.7-69.9000111.4D64 L67 L87 Y93 I94 H142 G167 P168D64-W91 HydrophobicContact CB-CH2 4.15Å; L67-W91 HydrophobicContact CD1-CH2 3.83Å; L67-W91 HydrophobicContact CD1-CZ3 3.82Å; L67-W91 HydrophobicContact CD2-CE3 4.15Å; L67-W91 HydrophobicContact CD2-CZ3 3.79Å; L67-W91 HydrophobicContact CG-CH2 4.12Å; L67-W91 HydrophobicContact CG-CZ3 3.7Å; L87-W91 HydrophobicContact CD1-CE3 4.47Å; L87-W91 HydrophobicContact CD1-CZ3 4.26Å; L87-W91 PolarHBondContact O-N 2.91Å; W91-Y93 VanDerWaalsContact C-N 3.28Å; W91-Y93 PolarHBondContact O-N 2.86Å; W91-I94 HydrophobicContact CB-CD1 3.64Å; W91-I94 HydrophobicContact CD2-CD1 3.92Å; W91-I94 HydrophobicContact CE3-CD1 3.54Å; W91-I94 HydrophobicContact CG-CD1 4.01Å; W91-I94 HydrophobicContact CZ3-CD1 4.45Å; W91-H142 HydrophobicContact CH2-CB 3.94Å; W91-H142 HydrophobicContact CZ2-CB 3.72Å; W91-H142 AromaticContact CZ2-CG 3.63Å; W91-H142 AromaticContact CZ2-ND1 3.56Å; W91-G167 VanDerWaalsContact NE1-C 3.31Å; W91-P168 HydrophobicContact CG-CB 4.38Å
92Q90Very high91.9Very high167 Ų16756.3 Ų56.378%0.7828%0.278SS*.SBendtrans-72.7-21.8175.2-70.5-174.4-4500113.6
93Y92.4Very high92.4Very high42 Ų4258.2 Ų58.217%0.16529%0.29CS..  trans-148134-178.8170.2-117.2000109.2W91 G169 G170 Y172W91-Y93 VanDerWaalsContact C-N 3.28Å; W91-Y93 PolarHBondContact O-N 2.86Å; Y93-G169 VanDerWaalsContact CD1-CA 3.46Å; Y93-G169 VanDerWaalsContact CE1-CA 3.48Å; Y93-G169 PolarHBondContact O-N 2.95Å; Y93-G170 VanDerWaalsContact CE1-O 3.27Å; Y93-G170 WeakPolarHBondContact CE1-O 3.44Å; Y93-Y172 HydrophobicContact CD1-CE2 4.4Å; Y93-Y172 AromaticContact CD1-CZ 3.99Å
94I95.2Very high92.8Very high10 Ų1056.2 Ų56.25%0.05128%0.28CS..  trans-112.2124.2174.9-61.1-55.4000108.3L67 V85 W91 N165 Y166L67-I94 HydrophobicContact CD2-CD1 3.66Å; L67-I94 HydrophobicContact CD2-CG1 4.25Å; L67-I94 HydrophobicContact CD2-CG2 3.95Å; V85-I94 HydrophobicContact CB-CB 4.04Å; V85-I94 HydrophobicContact CB-CG1 4.35Å; V85-I94 HydrophobicContact CB-CG2 3.88Å; V85-I94 HydrophobicContact CG1-CB 4.32Å; V85-I94 HydrophobicContact CG1-CG1 4.18Å; V85-I94 HydrophobicContact CG1-CG2 4.01Å; V85-I94 HydrophobicContact CG2-CG2 4.46Å; W91-I94 HydrophobicContact CB-CD1 3.64Å; W91-I94 HydrophobicContact CD2-CD1 3.92Å; W91-I94 HydrophobicContact CE3-CD1 3.54Å; W91-I94 HydrophobicContact CG-CD1 4.01Å; W91-I94 HydrophobicContact CZ3-CD1 4.45Å; I94-N165 HydrophobicContact CG2-CB 3.84Å; I94-Y166 WeakPolarHBondContact CA-O 3.35Å
95G95.6Very high93.2Very high0 Ų053 Ų530%026%0.261CS..EExtended strand (participates in β ladder)trans-80.1158.617100000110.3N165 Y166G95-N165 CarbonylContact O-C 3.59Å; G95-N165 VanDerWaalsContact O-CA 3.31Å; G95-N165 WeakPolarHBondContact O-CA 3.49Å; G95-Y166 PolarHBondContact N-O 2.9Å; G95-Y166 PolarHBondContact O-N 2.88Å
96Q97.2Very high93.4Very high4 Ų456.2 Ų56.22%0.01927%0.274CS..EExtended strand (participates in β ladder)trans-146131.5-178.9-172.8171.883.200111.3H82 N83 I98 V163 C164 N165H82-Q96 VanDerWaalsContact CA-OE1 3.27Å; H82-Q96 PolarHBondContact ND1-OE1 2.96Å; N83-Q96 PolarHBondContact OD1-NE2 3.15Å; Q96-I98 HydrophobicContact CG-CD1 4.32Å; Q96-I98 HydrophobicContact CG-CG1 4.02Å; Q96-V163 HydrophobicContact CG-CG1 4.16Å; Q96-C164 CarbonylContact C-O 3.51Å; Q96-C164 VanDerWaalsContact CA-O 3.32Å; Q96-C164 WeakPolarHBondContact CA-O 3.37Å; Q96-N165 WeakPolarHBondContact CG-OD1 3.18Å; Q96-N165 PolarHBondContact NE2-OD1 3.24Å
97N97.3Very high93.7Very high0 Ų050.5 Ų50.50%024%0.244CC..EExtended strand (participates in β ladder)trans-114.3139.4168.2-7211.4000108.9W111 H131 V163 C164 Y166N97-W111 HydrophobicContact CB-CD2 3.89Å; N97-W111 HydrophobicContact CB-CE3 4.16Å; N97-W111 HydrophobicContact CB-CH2 3.89Å; N97-W111 HydrophobicContact CB-CZ2 3.59Å; N97-W111 HydrophobicContact CB-CZ3 4.16Å; N97-H131 WeakPolarHBondContact ND2-CA 3.47Å; N97-H131 PolarHBondContact ND2-O 3.09Å; N97-V163 CarbonylContact O-C 3.4Å; N97-V163 WeakPolarHBondContact O-CA 3.37Å; N97-C164 PolarHBondContact N-O 3.5Å; N97-C164 PolarHBondContact O-N 2.92Å; N97-Y166 HydrophobicContact CB-CE2 3.8Å; N97-Y166 PolarHBondContact ND2-OH 3.47Å; N97-Y166 VanDerWaalsContact ND2-OH 3.1Å
98I95.5Very high94Very high3 Ų350 Ų502%0.01524%0.241CC..EExtended strand (participates in β ladder)trans-132.4141.2178.8-53.8-179000108.9L74 F80 H81 H82 Q96 W111 V162 V163L74-I98 HydrophobicContact CD2-CD1 3.56Å; L74-I98 HydrophobicContact CD2-CG1 4.37Å; F80-I98 HydrophobicContact CD1-CG2 4.12Å; F80-I98 HydrophobicContact CE1-CB 3.84Å; F80-I98 HydrophobicContact CE1-CG2 3.63Å; F80-I98 HydrophobicContact CE2-CG2 4.42Å; F80-I98 HydrophobicContact CZ-CB 4.16Å; F80-I98 HydrophobicContact CZ-CG2 3.88Å; H81-I98 WeakPolarHBondContact O-CD1 3.26Å; H82-I98 HydrophobicContact CB-CD1 4.23Å; H82-I98 WeakPolarHBondContact ND1-CD1 3.21Å; Q96-I98 HydrophobicContact CG-CD1 4.32Å; Q96-I98 HydrophobicContact CG-CG1 4.02Å; I98-W111 PolarHBondContact O-NE1 2.95Å; I98-V162 CarbonylContact C-O 3.55Å; I98-V162 WeakPolarHBondContact CA-O 3.27Å; I98-V163 HydrophobicContact CG1-CG1 4.34Å; I98-V163 HydrophobicContact CG1-CG2 4.23Å; I98-V163 HydrophobicContact CG2-CG2 4.25Å
99A93.7Very high94.5Very high3 Ų348.8 Ų48.83%0.02523%0.229CC..EExtended strand (participates in β ladder)trans-148.6148.5177.200000111Y101 A107 W111 V162A99-Y101 HydrophobicContact CB-CD2 3.94Å; A99-Y101 HydrophobicContact CB-CE2 4.05Å; A99-A107 HydrophobicContact CB-CB 3.71Å; A99-W111 HydrophobicContact CB-CZ2 3.59Å; A99-V162 PolarHBondContact N-O 3.11Å; A99-V162 PolarHBondContact O-N 3.2Å
100G92.2Very high94.6Very high9 Ų941 Ų419%0.09320%0.198CC..EExtended strand (participates in β ladder)trans-118.5110.8170.700000110.5F156 Y158 L160G100-F156 VanDerWaalsContact CA-CZ 3.4Å; G100-Y158 VanDerWaalsContact C-CB 3.42Å; G100-Y158 WeakPolarHBondContact O-CB 3.27Å; G100-L160 WeakPolarHBondContact CA-O 3.48Å
101Y93.1Very high94.8Very high96 Ų9637.7 Ų37.738%0.37618%0.183SC..EExtended strand (participates in β ladder)trans-150.5167.8177.7-72-86.9000111.8A99 T103 Q106 A107 A110 Y158 L160A99-Y101 HydrophobicContact CB-CD2 3.94Å; A99-Y101 HydrophobicContact CB-CE2 4.05Å; Y101-T103 VanDerWaalsContact C-N 3.25Å; Y101-T103 PolarHBondContact O-N 3.02Å; Y101-Q106 HydrophobicContact CD1-CB 3.74Å; Y101-Q106 HydrophobicContact CG-CB 3.8Å; Y101-A107 HydrophobicContact CD2-CB 3.86Å; Y101-A107 HydrophobicContact CG-CB 4.44Å; Y101-A110 HydrophobicContact CE1-CB 4.43Å; Y101-A110 HydrophobicContact CE2-CB 3.5Å; Y101-A110 VanDerWaalsContact CZ-CB 3.47Å; Y101-A110 WeakPolarHBondContact OH-CB 3.37Å; Y101-Y158 CarbonylContact C-O 3.54Å; Y101-Y158 WeakPolarHBondContact CA-O 3.43Å; Y101-L160 PolarHBondContact N-O 2.66Å; Y101-L160 WeakPolarHBondContact O-CA 3.39Å; Y101-L160 VanDerWaalsContact O-CB 3.27Å; Y101-L160 WeakPolarHBondContact O-CB 3.45Å; Y101-L160 PolarHBondContact O-N 2.98Å
102Q90.9Very high95Very high123 Ų12338.9 Ų38.958%0.57519%0.189SC*.SBendtrans-70.1-24178.2-59.9-63.3-51.800112.7Y158Q102-Y158 PolarHBondContact N-O 3.1Å; Q102-Y158 PolarHBondContact NE2-O 3.05Å
103T94.3Very high95.3Very high51 Ų5133.6 Ų33.631%0.31317%0.166SC..SBendtrans-138.6155.9-177.261.90000111.4Y101 E105 Q106 A107Y101-T103 VanDerWaalsContact C-N 3.25Å; Y101-T103 PolarHBondContact O-N 3.02Å; T103-E105 PolarHBondContact O-N 2.86Å; T103-Q106 PolarHBondContact O-N 3Å; T103-Q106 WeakPolarHBondContact OG1-CB 3.38Å; T103-Q106 VanDerWaalsContact OG1-CG 3.23Å; T103-Q106 WeakPolarHBondContact OG1-CG 3.24Å; T103-Q106 PolarHBondContact OG1-N 3.09Å; T103-Q106 PolarHBondContact OG1-OE1 2.98Å; T103-Q106 VanDerWaalsContact OG1-OE1 3.08Å; T103-A107 PolarHBondContact O-N 3.35Å
104I97.5Very high95.5Very high2 Ų232.6 Ų32.61%0.0116%0.163CC..Hα-helixtrans-67.1-27.8174.459.6159.2000112.2Q29 K32 L33 Y36 F108 I147 L160 V162Q29-I104 HydrophobicContact CB-CD1 3.85Å; Q29-I104 HydrophobicContact CB-CG2 4.31Å; Q29-I104 HydrophobicContact CG-CD1 4.28Å; Q29-I104 WeakPolarHBondContact O-CD1 3.39Å; K32-I104 HydrophobicContact CB-CD1 3.65Å; K32-I104 HydrophobicContact CD-CD1 3.89Å; K32-I104 HydrophobicContact CG-CD1 4.47Å; L33-I104 HydrophobicContact CD2-CB 4.22Å; L33-I104 HydrophobicContact CG-CB 4.43Å; L33-I104 HydrophobicContact CG-CD1 4.35Å; Y36-I104 HydrophobicContact CE2-CD1 4.43Å; I104-F108 WeakPolarHBondContact O-CB 3.38Å; I104-F108 PolarHBondContact O-N 3.18Å; I104-I147 HydrophobicContact CG2-CD1 3.55Å; I104-I147 HydrophobicContact CG2-CG1 4.19Å; I104-L160 HydrophobicContact CG2-CD1 4.3Å; I104-V162 HydrophobicContact CG2-CG2 4.31Å
105E97.3Very high95.6Very high58 Ų5834.3 Ų34.327%0.27117%0.169SC..Hα-helixtrans-62.8-51.2176-72.376.2-170.600110.5K32 Y36 T103 A107 F108 D109K32-E105 IonicContact NZ-OE1 3.57Å; K32-E105 PolarHBondContact NZ-OE1 3.05Å; Y36-E105 HydrophobicContact CE2-CG 4.05Å; Y36-E105 WeakPolarHBondContact OH-CG 3.38Å; Y36-E105 PolarHBondContact OH-OE1 2.85Å; T103-E105 PolarHBondContact O-N 2.86Å; E105-A107 VanDerWaalsContact C-N 3.35Å; E105-A107 PolarHBondContact O-N 2.67Å; E105-F108 PolarHBondContact O-N 2.82Å; E105-D109 WeakPolarHBondContact O-CB 3.22Å; E105-D109 PolarHBondContact O-N 3.02Å
106Q94.6Very high95.6Very high90 Ų9040.5 Ų40.542%0.42120%0.196SC..Hα-helixtrans-61.3-42.1176.4-73.5169-36.100112.3Y101 T103 D109 A110Y101-Q106 HydrophobicContact CD1-CB 3.74Å; Y101-Q106 HydrophobicContact CG-CB 3.8Å; T103-Q106 PolarHBondContact O-N 3Å; T103-Q106 WeakPolarHBondContact OG1-CB 3.38Å; T103-Q106 VanDerWaalsContact OG1-CG 3.23Å; T103-Q106 WeakPolarHBondContact OG1-CG 3.24Å; T103-Q106 PolarHBondContact OG1-N 3.09Å; T103-Q106 PolarHBondContact OG1-OE1 2.98Å; T103-Q106 VanDerWaalsContact OG1-OE1 3.08Å; Q106-D109 PolarHBondContact O-N 3.04Å; Q106-A110 WeakPolarHBondContact O-CB 3.4Å; Q106-A110 PolarHBondContact O-N 2.75Å
107A95Very high95.4Very high0 Ų043.6 Ų43.60%021%0.211CC..Hα-helixtrans-60.3-47.1176.600000112.4A99 Y101 T103 E105 W111 V162A99-A107 HydrophobicContact CB-CB 3.71Å; Y101-A107 HydrophobicContact CD2-CB 3.86Å; Y101-A107 HydrophobicContact CG-CB 4.44Å; T103-A107 PolarHBondContact O-N 3.35Å; E105-A107 VanDerWaalsContact C-N 3.35Å; E105-A107 PolarHBondContact O-N 2.67Å; A107-W111 PolarHBondContact O-N 2.93Å; A107-V162 HydrophobicContact CB-CB 4.07Å; A107-V162 HydrophobicContact CB-CG1 4.35Å; A107-V162 HydrophobicContact CB-CG2 3.9Å
108F98Very high95.3Very high6 Ų644.6 Ų44.63%0.02622%0.215CC..Hα-helixtrans-68.6-41.2178.8-172-87.8000112.1L33 Y36 H37 L40 I104 E105 A110 W111 K112 L135L33-F108 HydrophobicContact CD2-CB 4.36Å; L33-F108 HydrophobicContact CD2-CD2 4.36Å; Y36-F108 HydrophobicContact CD2-CB 4.02Å; Y36-F108 HydrophobicContact CD2-CD1 4.2Å; Y36-F108 HydrophobicContact CD2-CD2 4.48Å; Y36-F108 AromaticContact CD2-CG 3.95Å; Y36-F108 HydrophobicContact CD2-CG 3.95Å; Y36-F108 HydrophobicContact CG-CD1 4.2Å; Y36-F108 HydrophobicContact CG-CG 4.29Å; Y36-F108 WeakPolarHBondContact O-CZ 3.35Å; H37-F108 AromaticContact CE1-CE2 3.65Å; H37-F108 AromaticContact CG-CE2 3.84Å; H37-F108 AromaticContact ND1-CE2 3.45Å; H37-F108 WeakPolarHBondContact ND1-CE2 3.33Å; L40-F108 HydrophobicContact CB-CZ 4.37Å; L40-F108 HydrophobicContact CD2-CZ 4.28Å; I104-F108 WeakPolarHBondContact O-CB 3.38Å; I104-F108 PolarHBondContact O-N 3.18Å; E105-F108 PolarHBondContact O-N 2.82Å; F108-A110 VanDerWaalsContact C-N 3.33Å; F108-A110 PolarHBondContact O-N 3.2Å; F108-W111 HydrophobicContact CD2-CE3 4.28Å; F108-W111 PolarHBondContact O-N 3.45Å; F108-K112 HydrophobicContact CD1-CB 4.45Å; F108-K112 HydrophobicContact CE1-CB 4.23Å; F108-K112 HydrophobicContact CE1-CD 4.37Å; F108-K112 WeakPolarHBondContact O-CB 3.34Å; F108-K112 PolarHBondContact O-N 2.88Å; F108-L135 HydrophobicContact CE2-CD1 4.21Å; F108-L135 HydrophobicContact CE2-CD2 3.81Å; F108-L135 HydrophobicContact CZ-CD1 4.11Å; F108-L135 HydrophobicContact CZ-CD2 4.32Å
109D96.8Very high95.4Very high65 Ų6548.1 Ų48.135%0.34823%0.233SC..Hα-helixtrans-63.8-38.3178-81.2-19.1000111.8E105 Q106 W111 K112 D113E105-D109 WeakPolarHBondContact O-CB 3.22Å; E105-D109 PolarHBondContact O-N 3.02Å; Q106-D109 PolarHBondContact O-N 3.04Å; D109-W111 PolarHBondContact O-N 3.44Å; D109-K112 PolarHBondContact O-N 3.01Å; D109-K112 IonicContact OD1-NZ 3.77Å; D109-K112 PolarHBondContact OD1-NZ 3.25Å; D109-D113 WeakPolarHBondContact O-CB 3.38Å; D109-D113 PolarHBondContact O-N 3.24Å
110A93.6Very high95.5Very high28 Ų2849 Ų4923%0.23124%0.236CC..Hα-helixtrans-58.7-46.4173.900000112.1Y101 Q106 F108Y101-A110 HydrophobicContact CE1-CB 4.43Å; Y101-A110 HydrophobicContact CE2-CB 3.5Å; Y101-A110 VanDerWaalsContact CZ-CB 3.47Å; Y101-A110 WeakPolarHBondContact OH-CB 3.37Å; Q106-A110 WeakPolarHBondContact O-CB 3.4Å; Q106-A110 PolarHBondContact O-N 2.75Å; F108-A110 VanDerWaalsContact C-N 3.33Å; F108-A110 PolarHBondContact O-N 3.2Å
111W97.3Very high95.7Very high4 Ų456.7 Ų56.72%0.01526%0.264CS..Hα-helixtrans-65.4-42.1174.8-65.2-24.7000112.9N97 I98 A99 A107 F108 D109 H131 Y132 L135 V162 C164N97-W111 HydrophobicContact CB-CD2 3.89Å; N97-W111 HydrophobicContact CB-CE3 4.16Å; N97-W111 HydrophobicContact CB-CH2 3.89Å; N97-W111 HydrophobicContact CB-CZ2 3.59Å; N97-W111 HydrophobicContact CB-CZ3 4.16Å; I98-W111 PolarHBondContact O-NE1 2.95Å; A99-W111 HydrophobicContact CB-CZ2 3.59Å; A107-W111 PolarHBondContact O-N 2.93Å; F108-W111 HydrophobicContact CD2-CE3 4.28Å; F108-W111 PolarHBondContact O-N 3.45Å; D109-W111 PolarHBondContact O-N 3.44Å; W111-H131 HydrophobicContact CB-CB 3.65Å; W111-H131 VanDerWaalsContact CD1-CB 3.46Å; W111-H131 AromaticContact CD1-CD2 3.39Å; W111-H131 AromaticContact CD1-CG 3.34Å; W111-H131 AromaticContact CD1-ND1 3.9Å; W111-H131 AromaticContact CD1-NE2 3.95Å; W111-H131 HydrophobicContact CG-CB 3.68Å; W111-H131 AromaticContact NE1-CD2 3.43Å; W111-H131 PolarHBondContact NE1-CD2 3.41Å; W111-H131 AromaticContact NE1-CG 3.89Å; W111-H131 AromaticContact NE1-NE2 3.78Å; W111-Y132 WeakPolarHBondContact O-CA 3.28Å; W111-Y132 WeakPolarHBondContact O-CB 3.23Å; W111-Y132 PolarHBondContact O-N 3.42Å; W111-L135 HydrophobicContact CB-CD1 3.89Å; W111-V162 HydrophobicContact CH2-CG1 3.94Å; W111-C164 HydrophobicContact CH2-CB 4.14Å; W111-C164 HydrophobicContact CZ3-CB 4.23Å
112K97.8Very high95.8Very high55 Ų5555.2 Ų55.224%0.23927%0.267CS..Hα-helixtrans-62.3-52.1-179.6-179.9-17376.5-160.60110L40 F108 D109 E114 Y115 L135L40-K112 HydrophobicContact CD1-CD 4.18Å; L40-K112 HydrophobicContact CD1-CG 3.93Å; L40-K112 HydrophobicContact CD2-CB 4.48Å; L40-K112 HydrophobicContact CD2-CG 4.04Å; F108-K112 HydrophobicContact CD1-CB 4.45Å; F108-K112 HydrophobicContact CE1-CB 4.23Å; F108-K112 HydrophobicContact CE1-CD 4.37Å; F108-K112 WeakPolarHBondContact O-CB 3.34Å; F108-K112 PolarHBondContact O-N 2.88Å; D109-K112 PolarHBondContact O-N 3.01Å; D109-K112 IonicContact OD1-NZ 3.77Å; D109-K112 PolarHBondContact OD1-NZ 3.25Å; K112-E114 PolarHBondContact O-N 3.29Å; K112-Y115 HydrophobicContact CG-CD1 4.46Å; K112-Y115 WeakPolarHBondContact O-CD1 3.46Å; K112-Y115 PolarHBondContact O-N 2.91Å; K112-L135 HydrophobicContact CB-CD1 4.47Å
113D96.6Very high95.9Very high56 Ų5653.6 Ų53.630%0.29926%0.259SS..Hα-helixtrans-63.7-13.9-168.8-866.3000114.6D109 Y115 K116D109-D113 WeakPolarHBondContact O-CB 3.38Å; D109-D113 PolarHBondContact O-N 3.24Å; D113-Y115 PolarHBondContact O-N 2.79Å; D113-Y115 VanDerWaalsContact O-N 3.09Å; D113-K116 HydrophobicContact CB-CD 4.4Å; D113-K116 VanDerWaalsContact O-CB 3.31Å; D113-K116 WeakPolarHBondContact O-CB 3.39Å; D113-K116 WeakPolarHBondContact O-CD 3.06Å; D113-K116 VanDerWaalsContact O-CG 3.28Å; D113-K116 WeakPolarHBondContact O-CG 3.27Å; D113-K116 PolarHBondContact O-N 2.99Å; D113-K116 IonicContact OD1-NZ 2.86Å; D113-K116 IonicContact OD2-NZ 2.98Å; D113-K116 PolarHBondContact OD2-NZ 3.21Å
114E96.5Very high95.9Very high21 Ų2153.9 Ų53.910%0.09826%0.262CS..G310 helixtrans-55.5-19.5166-66.1-171170.100113.7K112 K116 Q117 Y118 V128 C129 G130 H131 Y132K112-E114 PolarHBondContact O-N 3.29Å; E114-K116 PolarHBondContact O-N 3.11Å; E114-Q117 PolarHBondContact O-N 3.33Å; E114-Y118 PolarHBondContact O-N 3.3Å; E114-V128 VanDerWaalsContact CB-O 3.25Å; E114-V128 WeakPolarHBondContact CB-O 3.39Å; E114-V128 WeakPolarHBondContact CG-O 3.27Å; E114-V128 WeakPolarHBondContact OE1-CG1 3.49Å; E114-C129 WeakPolarHBondContact OE2-CA 3.49Å; E114-G130 PolarHBondContact OE2-N 2.86Å; E114-H131 IonicContact OE1-CE1 3Å; E114-H131 IonicContact OE1-CG 3.3Å; E114-H131 IonicContact OE1-ND1 3.54Å; E114-H131 PolarHBondContact OE1-ND1 3.04Å; E114-H131 WeakPolarHBondContact OE2-CA 3.45Å; E114-H131 VanDerWaalsContact OE2-CB 3.25Å; E114-H131 WeakPolarHBondContact OE2-CB 3.32Å; E114-H131 IonicContact OE2-CG 3.68Å; E114-H131 PolarHBondContact OE2-N 2.68Å; E114-H131 IonicContact OE2-ND1 2.66Å; E114-Y132 PolarHBondContact OE2-N 3.23Å; E114-Y132 VanDerWaalsContact OE2-N 3.09Å
115Y96.7Very high95.6Very high47 Ų4756.2 Ų56.218%0.18428%0.279CS..G310 helixtrans-54.1-26.5171.184.1-96.2000112.9L49 E50 Q52 K112 D113 Q117 Y118 Y132L49-Y115 HydrophobicContact CD1-CD1 4Å; L49-Y115 HydrophobicContact CD1-CD2 4.19Å; L49-Y115 HydrophobicContact CD1-CE1 3.93Å; L49-Y115 HydrophobicContact CD1-CE2 4.1Å; L49-Y115 HydrophobicContact CD1-CG 4.17Å; L49-Y115 HydrophobicContact CD2-CD2 4.36Å; L49-Y115 HydrophobicContact CD2-CG 4.15Å; L49-Y115 HydrophobicContact CG-CD2 4.11Å; L49-Y115 HydrophobicContact CG-CE2 4.32Å; L49-Y115 HydrophobicContact CG-CG 4.29Å; E50-Y115 WeakPolarHBondContact O-CE2 3.45Å; Q52-Y115 HydrophobicContact CG-CD2 4.1Å; Q52-Y115 PolarHBondContact NE2-O 3.05Å; K112-Y115 HydrophobicContact CG-CD1 4.46Å; K112-Y115 WeakPolarHBondContact O-CD1 3.46Å; K112-Y115 PolarHBondContact O-N 2.91Å; D113-Y115 PolarHBondContact O-N 2.79Å; D113-Y115 VanDerWaalsContact O-N 3.09Å; Y115-Q117 PolarHBondContact O-N 3.1Å; Y115-Y118 PolarHBondContact O-N 3.19Å; Y115-Y132 VanDerWaalsContact CB-CE2 3.47Å
116K95.5Very high95.4Very high129 Ų12957.5 Ų57.556%0.56129%0.294SS*.G310 helixtrans-69.9-23177.8-60.3167.3-175169.50112.3D113 E114D113-K116 HydrophobicContact CB-CD 4.4Å; D113-K116 VanDerWaalsContact O-CB 3.31Å; D113-K116 WeakPolarHBondContact O-CB 3.39Å; D113-K116 WeakPolarHBondContact O-CD 3.06Å; D113-K116 VanDerWaalsContact O-CG 3.28Å; D113-K116 WeakPolarHBondContact O-CG 3.27Å; D113-K116 PolarHBondContact O-N 2.99Å; D113-K116 IonicContact OD1-NZ 2.86Å; D113-K116 IonicContact OD2-NZ 2.98Å; D113-K116 PolarHBondContact OD2-NZ 3.21Å; E114-K116 PolarHBondContact O-N 3.11Å
117Q93.1Very high95Very high69 Ų6954 Ų5432%0.32228%0.282SS..THydrogen-bonded Turntrans-100.4-12.3179.7-60.8-175.1-22.300112.6E114 Y115 C125 S126 V128E114-Q117 PolarHBondContact O-N 3.33Å; Y115-Q117 PolarHBondContact O-N 3.1Å; Q117-C125 WeakPolarHBondContact O-CA 3.1Å; Q117-S126 PolarHBondContact O-N 3.19Å; Q117-S126 PolarHBondContact O-OG 3.3Å; Q117-V128 PolarHBondContact OE1-O 2.9Å; Q117-V128 VanDerWaalsContact OE1-O 3.1Å
118Y95.7Very high94.7Very high21 Ų2154.4 Ų54.48%0.08228%0.284CS..EExtended strand (participates in β ladder)trans-91.9122-178.5-175.5-110000111.7Q52 E114 Y115 Y120 C129 Y132 T133 P177Q52-Y118 PolarHBondContact NE2-O 3.36Å; E114-Y118 PolarHBondContact O-N 3.3Å; Y115-Y118 PolarHBondContact O-N 3.19Å; Y118-Y120 HydrophobicContact CE1-CD2 4.25Å; Y118-C129 VanDerWaalsContact CA-SG 3.53Å; Y118-C129 HydrophobicContact CD2-CB 3.93Å; Y118-C129 HydrophobicContact CG-CB 4.38Å; Y118-C129 PolarHBondContact N-SG 2.61Å; Y118-C129 VanDerWaalsContact N-SG 3.44Å; Y118-Y132 HydrophobicContact CD1-CD1 4.28Å; Y118-Y132 AromaticContact CD1-CE1 3.75Å; Y118-Y132 HydrophobicContact CD1-CE1 3.75Å; Y118-Y132 HydrophobicContact CG-CD1 4.27Å; Y118-Y132 HydrophobicContact CG-CE1 4.19Å; Y118-T133 HydrophobicContact CD1-CG2 4.38Å; Y118-T133 HydrophobicContact CD2-CG2 3.82Å; Y118-T133 HydrophobicContact CE1-CG2 4.26Å; Y118-T133 HydrophobicContact CE2-CG2 3.72Å; Y118-T133 HydrophobicContact CG-CG2 4.16Å; Y118-P177 HydrophobicContact CE1-CG 4.07Å; Y118-P177 WeakPolarHBondContact OH-CD 3.43Å
119N97Very high94.4Very high77 Ų7754.5 Ų54.541%0.41229%0.286SS..EExtended strand (participates in β ladder)trans-98.3110.9168.2-174.9-37.7000109.6Y121 S122 K123 S124N119-Y121 PolarHBondContact OD1-N 2.83Å; N119-S122 VanDerWaalsContact CB-OG 3.27Å; N119-S122 WeakPolarHBondContact CB-OG 3.32Å; N119-S122 PolarHBondContact OD1-N 2.04Å; N119-S122 PolarHBondContact OD1-OG 2.88Å; N119-K123 WeakPolarHBondContact O-CA 3.35Å; N119-K123 PolarHBondContact O-N 2.9Å; N119-S124 PolarHBondContact N-O 2.97Å; N119-S124 PolarHBondContact O-N 2.81Å
120Y97.2Very high94.3Very high21 Ų2152.5 Ų52.58%0.08228%0.28CS..THydrogen-bonded Turntrans-59.1-49.6-179.9-179.7-82.6000111.8P53 Y118 S122 K123 Y176 Y178 A180P53-Y120 HydrophobicContact CG-CD1 3.41Å; P53-Y120 VanDerWaalsContact CG-CD1 3.41Å; P53-Y120 HydrophobicContact CG-CD2 3.81Å; P53-Y120 HydrophobicContact CG-CE1 3.94Å; P53-Y120 HydrophobicContact CG-CE2 4.28Å; P53-Y120 HydrophobicContact CG-CG 3.35Å; Y118-Y120 HydrophobicContact CE1-CD2 4.25Å; Y120-S122 PolarHBondContact O-N 3.09Å; Y120-K123 PolarHBondContact O-N 3.37Å; Y120-K123 VanDerWaalsContact O-N 3.11Å; Y120-Y176 HydrophobicContact CD1-CD1 4.03Å; Y120-Y176 AromaticContact CD1-CE1 3.97Å; Y120-Y176 HydrophobicContact CD1-CE1 3.97Å; Y120-Y176 HydrophobicContact CD2-CD1 4.17Å; Y120-Y176 AromaticContact CE1-CD1 3.58Å; Y120-Y176 HydrophobicContact CE1-CD1 3.58Å; Y120-Y176 AromaticContact CE1-CE1 3.65Å; Y120-Y176 HydrophobicContact CE1-CE1 3.65Å; Y120-Y176 HydrophobicContact CE1-CG 4.5Å; Y120-Y176 AromaticContact CE2-CD1 3.74Å; Y120-Y176 HydrophobicContact CE2-CD1 3.74Å; Y120-Y176 HydrophobicContact CE2-CG 4.36Å; Y120-Y176 HydrophobicContact CG-CD1 4.3Å; Y120-Y176 AromaticContact CZ-CD1 3.41Å; Y120-Y176 VanDerWaalsContact CZ-CD1 3.41Å; Y120-Y176 AromaticContact CZ-CE1 3.99Å; Y120-Y176 WeakPolarHBondContact O-CE1 3.25Å; Y120-Y178 HydrophobicContact CD2-CE1 4.17Å; Y120-Y178 AromaticContact CD2-CE2 3.79Å; Y120-Y178 HydrophobicContact CD2-CE2 3.79Å; Y120-Y178 AromaticContact CD2-CZ 3.55Å; Y120-Y178 WeakPolarHBondContact CD2-OH 3.28Å; Y120-Y178 AromaticContact CE2-CD2 3.76Å; Y120-Y178 HydrophobicContact CE2-CD2 3.76Å; Y120-Y178 HydrophobicContact CE2-CE1 4.2Å; Y120-Y178 AromaticContact CE2-CE2 3.38Å; Y120-Y178 HydrophobicContact CE2-CE2 3.38Å; Y120-Y178 HydrophobicContact CE2-CG 4.33Å; Y120-Y178 AromaticContact CE2-CZ 3.61Å; Y120-Y178 WeakPolarHBondContact CE2-O 3.1Å; Y120-Y178 PolarHBondContact OH-O 3.08Å; Y120-A180 HydrophobicContact CE1-CB 3.79Å; Y120-A180 HydrophobicContact CE2-CB 4.35Å; Y120-A180 WeakPolarHBondContact OH-CB 2.8Å; Y120-A180 PolarHBondContact OH-N 2.93Å; Y120-A180 VanDerWaalsContact OH-N 3.1Å
121Y95.4Very high94.4Very high172 Ų17251.6 Ų51.668%0.67527%0.272SS*.THydrogen-bonded Turntrans-66.9-37.5-170.6-61.3-71.1000113.5N119N119-Y121 PolarHBondContact OD1-N 2.83Å
122S95.4Very high94.4Very high64 Ų6451.4 Ų51.445%0.44827%0.271SS..THydrogen-bonded Turntrans-87.5-6.8174.954.90000113.4N119 Y120 S124N119-S122 VanDerWaalsContact CB-OG 3.27Å; N119-S122 WeakPolarHBondContact CB-OG 3.32Å; N119-S122 PolarHBondContact OD1-N 2.04Å; N119-S122 PolarHBondContact OD1-OG 2.88Å; Y120-S122 PolarHBondContact O-N 3.09Å; S122-S124 PolarHBondContact O-N 3.13Å; S122-S124 PolarHBondContact OG-OG 3.49Å
123K93.5Very high94.4Very high90 Ų9049.5 Ų49.539%0.39126%0.263SS..THydrogen-bonded Turntrans51.933.7-171.1-59.6177.1-70-175.40112.6N119 Y120 G174 Y176N119-K123 WeakPolarHBondContact O-CA 3.35Å; N119-K123 PolarHBondContact O-N 2.9Å; Y120-K123 PolarHBondContact O-N 3.37Å; Y120-K123 VanDerWaalsContact O-N 3.11Å; K123-G174 WeakPolarHBondContact CD-O 3.31Å; K123-G174 PolarHBondContact NZ-O 3.3Å; K123-Y176 HydrophobicContact CD-CD1 4.06Å; K123-Y176 HydrophobicContact CD-CD2 4.07Å; K123-Y176 HydrophobicContact CD-CE1 3.79Å; K123-Y176 HydrophobicContact CD-CE2 3.79Å; K123-Y176 HydrophobicContact CD-CG 4.19Å; K123-Y176 HydrophobicContact CG-CD1 3.72Å; K123-Y176 HydrophobicContact CG-CE1 3.4Å; K123-Y176 HydrophobicContact CG-CE2 4.35Å; K123-Y176 HydrophobicContact CG-CG 4.33Å
124S93.3Very high94.5Very high56 Ų5646.9 Ų46.939%0.39225%0.249SC..EExtended strand (participates in β ladder)trans-111.9153.7-175.966.40000111.1N119 S122N119-S124 PolarHBondContact N-O 2.97Å; N119-S124 PolarHBondContact O-N 2.81Å; S122-S124 PolarHBondContact O-N 3.13Å; S122-S124 PolarHBondContact OG-OG 3.49Å
125C91.5Very high94.6Very high52 Ų5245.9 Ų45.935%0.35125%0.245SC..EExtended strand (participates in β ladder)trans-121132.6174-173.10000109.2Q117 G127 C129Q117-C125 WeakPolarHBondContact O-CA 3.1Å; C125-G127 PolarHBondContact SG-N 2.91Å; C125-G127 VanDerWaalsContact SG-N 3.44Å; C125-G127 PolarHBondContact SG-O 2.87Å; C125-C129 HydrophobicContact CB-CB 3.7Å; C125-C129 WeakPolarHBondContact CB-SG 3.24Å; C125-C129 WeakPolarHBondContact SG-CB 3.37Å; C125-C129 PolarHBondContact SG-N 3.36Å; C125-C129 CovalentContact SG-SG 2.02Å; C125-C129 PolarHBondContact SG-SG 3.39Å
126S92.3Very high94.6Very high85 Ų8543.6 Ų43.659%0.59424%0.236SC*.SBendtrans-86.16.7174.766.60000113.5Q117 Y231Q117-S126 PolarHBondContact O-N 3.19Å; Q117-S126 PolarHBondContact O-OG 3.3Å; S126-Y231 VanDerWaalsContact O-CE2 3.27Å; S126-Y231 WeakPolarHBondContact O-CE2 3.35Å
127G88Confident94.8Very high17 Ų1738 Ų3818%0.17521%0.211CC..SBendtrans-171-118.6-176.500000110.6C125C125-G127 PolarHBondContact SG-N 2.91Å; C125-G127 VanDerWaalsContact SG-N 3.44Å; C125-G127 PolarHBondContact SG-O 2.87Å
128V87.2Confident95Very high7 Ų738 Ų384%0.04221%0.211CC..  trans-108.2127.2175.1-169.70000109.2E114 Q117 I246 V248E114-V128 VanDerWaalsContact CB-O 3.25Å; E114-V128 WeakPolarHBondContact CB-O 3.39Å; E114-V128 WeakPolarHBondContact CG-O 3.27Å; E114-V128 WeakPolarHBondContact OE1-CG1 3.49Å; Q117-V128 PolarHBondContact OE1-O 2.9Å; Q117-V128 VanDerWaalsContact OE1-O 3.1Å; V128-I246 HydrophobicContact CB-CG2 4.21Å; V128-I246 HydrophobicContact CG1-CB 3.99Å; V128-I246 HydrophobicContact CG1-CG2 3.57Å; V128-I246 HydrophobicContact CG2-CG2 3.52Å; V128-V248 HydrophobicContact CG2-CG2 3.62Å
129C93.3Very high95.1Very high8 Ų841.3 Ų41.35%0.05423%0.231CC..  trans-132.7-5.7-179.6-57.80000113.9E114 Y118 C125 H131 Y132 T133E114-C129 WeakPolarHBondContact OE2-CA 3.49Å; Y118-C129 VanDerWaalsContact CA-SG 3.53Å; Y118-C129 HydrophobicContact CD2-CB 3.93Å; Y118-C129 HydrophobicContact CG-CB 4.38Å; Y118-C129 PolarHBondContact N-SG 2.61Å; Y118-C129 VanDerWaalsContact N-SG 3.44Å; C125-C129 HydrophobicContact CB-CB 3.7Å; C125-C129 WeakPolarHBondContact CB-SG 3.24Å; C125-C129 WeakPolarHBondContact SG-CB 3.37Å; C125-C129 PolarHBondContact SG-N 3.36Å; C125-C129 CovalentContact SG-SG 2.02Å; C125-C129 PolarHBondContact SG-SG 3.39Å; C129-H131 PolarHBondContact O-N 2.91Å; C129-Y132 PolarHBondContact O-N 3.04Å; C129-T133 HydrophobicContact CB-CG2 4.5Å; C129-T133 WeakPolarHBondContact O-CG2 3.35Å; C129-T133 PolarHBondContact O-N 3.25Å; C129-T133 PolarHBondContact O-OG1 2.71Å
130G93.1Very high95.1Very high23 Ų2337.7 Ų37.724%0.23721%0.211CC..Hα-helixtrans-63.2-31.7-172.200000112.7E114 T133 Q134 N171E114-G130 PolarHBondContact OE2-N 2.86Å; G130-T133 WeakPolarHBondContact CA-OG1 3.35Å; G130-T133 PolarHBondContact O-OG1 3.22Å; G130-Q134 WeakPolarHBondContact O-CB 3.48Å; G130-Q134 PolarHBondContact O-N 3.08Å; G130-N171 PolarHBondContact O-ND2 3.11Å
131H95.7Very high95.1Very high10 Ų1039.4 Ų39.45%0.04622%0.224CC..Hα-helixtrans-72.5-49.1178.2-54.7107.6000110.1N97 W111 E114 C129 Q134 L135 C245 I246N97-H131 WeakPolarHBondContact ND2-CA 3.47Å; N97-H131 PolarHBondContact ND2-O 3.09Å; W111-H131 HydrophobicContact CB-CB 3.65Å; W111-H131 VanDerWaalsContact CD1-CB 3.46Å; W111-H131 AromaticContact CD1-CD2 3.39Å; W111-H131 AromaticContact CD1-CG 3.34Å; W111-H131 AromaticContact CD1-ND1 3.9Å; W111-H131 AromaticContact CD1-NE2 3.95Å; W111-H131 HydrophobicContact CG-CB 3.68Å; W111-H131 AromaticContact NE1-CD2 3.43Å; W111-H131 PolarHBondContact NE1-CD2 3.41Å; W111-H131 AromaticContact NE1-CG 3.89Å; W111-H131 AromaticContact NE1-NE2 3.78Å; E114-H131 IonicContact OE1-CE1 3Å; E114-H131 IonicContact OE1-CG 3.3Å; E114-H131 IonicContact OE1-ND1 3.54Å; E114-H131 PolarHBondContact OE1-ND1 3.04Å; E114-H131 WeakPolarHBondContact OE2-CA 3.45Å; E114-H131 VanDerWaalsContact OE2-CB 3.25Å; E114-H131 WeakPolarHBondContact OE2-CB 3.32Å; E114-H131 IonicContact OE2-CG 3.68Å; E114-H131 PolarHBondContact OE2-N 2.68Å; E114-H131 IonicContact OE2-ND1 2.66Å; C129-H131 PolarHBondContact O-N 2.91Å; H131-Q134 PolarHBondContact O-N 3.45Å; H131-L135 WeakPolarHBondContact O-CG 3.44Å; H131-L135 PolarHBondContact O-N 3.44Å; H131-L135 VanDerWaalsContact O-N 3.11Å; H131-C245 PolarHBondContact NE2-SG 2.84Å; H131-I246 PolarHBondContact CE1-O 3.03Å
132Y97.7Very high95.3Very high0 Ų033.2 Ų33.20%020%0.201CC..Hα-helixtrans-59.1-50.6176.7163.6-109.7000111.6L49 Q52 W111 E114 Y115 Y118 C129 Q134 L135 V136L49-Y132 HydrophobicContact CD2-CE2 3.86Å; Q52-Y132 WeakPolarHBondContact CG-OH 3.37Å; Q52-Y132 PolarHBondContact OE1-OH 3.48Å; W111-Y132 WeakPolarHBondContact O-CA 3.28Å; W111-Y132 WeakPolarHBondContact O-CB 3.23Å; W111-Y132 PolarHBondContact O-N 3.42Å; E114-Y132 PolarHBondContact OE2-N 3.23Å; E114-Y132 VanDerWaalsContact OE2-N 3.09Å; Y115-Y132 VanDerWaalsContact CB-CE2 3.47Å; Y118-Y132 HydrophobicContact CD1-CD1 4.28Å; Y118-Y132 AromaticContact CD1-CE1 3.75Å; Y118-Y132 HydrophobicContact CD1-CE1 3.75Å; Y118-Y132 HydrophobicContact CG-CD1 4.27Å; Y118-Y132 HydrophobicContact CG-CE1 4.19Å; C129-Y132 PolarHBondContact O-N 3.04Å; Y132-Q134 PolarHBondContact O-N 2.93Å; Y132-L135 WeakPolarHBondContact O-CB 3.31Å; Y132-L135 PolarHBondContact O-N 2.86Å; Y132-V136 HydrophobicContact CD2-CG1 4.3Å; Y132-V136 HydrophobicContact CD2-CG2 4.33Å; Y132-V136 HydrophobicContact CE1-CG2 4.08Å; Y132-V136 HydrophobicContact CE2-CB 4.44Å; Y132-V136 HydrophobicContact CE2-CG1 3.7Å; Y132-V136 HydrophobicContact CE2-CG2 3.85Å; Y132-V136 WeakPolarHBondContact O-CG2 3.2Å; Y132-V136 PolarHBondContact O-N 3.48Å; Y132-V136 VanDerWaalsContact O-N 3.16Å
133T97.5Very high95.4Very high14 Ų1430.2 Ų30.29%0.08618%0.18CC..Hα-helixtrans-62-31.6-176.851.90000112Y118 C129 G130 W137 N171 P177Y118-T133 HydrophobicContact CD1-CG2 4.38Å; Y118-T133 HydrophobicContact CD2-CG2 3.82Å; Y118-T133 HydrophobicContact CE1-CG2 4.26Å; Y118-T133 HydrophobicContact CE2-CG2 3.72Å; Y118-T133 HydrophobicContact CG-CG2 4.16Å; C129-T133 HydrophobicContact CB-CG2 4.5Å; C129-T133 WeakPolarHBondContact O-CG2 3.35Å; C129-T133 PolarHBondContact O-N 3.25Å; C129-T133 PolarHBondContact O-OG1 2.71Å; G130-T133 WeakPolarHBondContact CA-OG1 3.35Å; G130-T133 PolarHBondContact O-OG1 3.22Å; T133-W137 PolarHBondContact O-N 3.23Å; T133-W137 VanDerWaalsContact O-N 3.1Å; T133-N171 WeakPolarHBondContact CB-OD1 3.44Å; T133-N171 PolarHBondContact OG1-OD1 3.45Å; T133-P177 HydrophobicContact CG2-CB 4.5Å; T133-P177 HydrophobicContact CG2-CG 4.33Å
134Q98.1Very high95.6Very high1 Ų125.9 Ų25.91%0.00516%0.161CC..Hα-helixtrans-67.8-42.7172-179.356.988.400112.5G130 H131 Y132 V136 W137 T140 Y166 N171G130-Q134 WeakPolarHBondContact O-CB 3.48Å; G130-Q134 PolarHBondContact O-N 3.08Å; H131-Q134 PolarHBondContact O-N 3.45Å; Y132-Q134 PolarHBondContact O-N 2.93Å; Q134-V136 PolarHBondContact O-N 3.48Å; Q134-W137 WeakPolarHBondContact O-CB 3.2Å; Q134-W137 PolarHBondContact O-N 3.44Å; Q134-T140 PolarHBondContact NE2-OG1 2.9Å; Q134-Y166 HydrophobicContact CG-CD1 4.12Å; Q134-Y166 HydrophobicContact CG-CD2 3.28Å; Q134-Y166 HydrophobicContact CG-CE1 4.27Å; Q134-Y166 HydrophobicContact CG-CE2 3.47Å; Q134-Y166 VanDerWaalsContact CG-CE2 3.47Å; Q134-Y166 HydrophobicContact CG-CG 3.62Å; Q134-N171 PolarHBondContact N-OD1 3.32Å
135L98.5Very high95.9Very high0 Ų023.3 Ų23.30%014%0.143CC..Hα-helixtrans-57.7-40.1178-65.7174.7000111.8H37 L40 R41 F108 W111 K112 H131 Y132 Y166H37-L135 WeakPolarHBondContact CD2-CD2 3.33Å; H37-L135 WeakPolarHBondContact NE2-CD2 3.32Å; L40-L135 HydrophobicContact CD2-CB 3.8Å; L40-L135 HydrophobicContact CD2-CD1 3.71Å; L40-L135 HydrophobicContact CD2-CG 4.38Å; R41-L135 PolarHBondContact NH1-O 3.36Å; F108-L135 HydrophobicContact CE2-CD1 4.21Å; F108-L135 HydrophobicContact CE2-CD2 3.81Å; F108-L135 HydrophobicContact CZ-CD1 4.11Å; F108-L135 HydrophobicContact CZ-CD2 4.32Å; W111-L135 HydrophobicContact CB-CD1 3.89Å; K112-L135 HydrophobicContact CB-CD1 4.47Å; H131-L135 WeakPolarHBondContact O-CG 3.44Å; H131-L135 PolarHBondContact O-N 3.44Å; H131-L135 VanDerWaalsContact O-N 3.11Å; Y132-L135 WeakPolarHBondContact O-CB 3.31Å; Y132-L135 PolarHBondContact O-N 2.86Å; L135-Y166 HydrophobicContact CD2-CE1 4.4Å; L135-Y166 WeakPolarHBondContact CD2-OH 2.91Å
136V98.6Very high96.2Very high0 Ų020.9 Ų20.90%013%0.127CC..THydrogen-bonded Turntrans-98.815.3-177.9-60.10000113.6L40 L44 L58 Y132 Q134 Q138 P177 Y178L40-V136 HydrophobicContact CD2-CG1 4.09Å; L40-V136 HydrophobicContact CG-CG1 4.08Å; L44-V136 HydrophobicContact CD2-CB 3.77Å; L44-V136 HydrophobicContact CD2-CG1 3.61Å; L44-V136 HydrophobicContact CD2-CG2 4.34Å; L58-V136 HydrophobicContact CD1-CB 4.23Å; L58-V136 WeakPolarHBondContact CD2-O 3.45Å; Y132-V136 HydrophobicContact CD2-CG1 4.3Å; Y132-V136 HydrophobicContact CD2-CG2 4.33Å; Y132-V136 HydrophobicContact CE1-CG2 4.08Å; Y132-V136 HydrophobicContact CE2-CB 4.44Å; Y132-V136 HydrophobicContact CE2-CG1 3.7Å; Y132-V136 HydrophobicContact CE2-CG2 3.85Å; Y132-V136 WeakPolarHBondContact O-CG2 3.2Å; Y132-V136 PolarHBondContact O-N 3.48Å; Y132-V136 VanDerWaalsContact O-N 3.16Å; Q134-V136 PolarHBondContact O-N 3.48Å; V136-Q138 PolarHBondContact O-N 3.26Å; V136-P177 HydrophobicContact CG2-CB 4.06Å; V136-P177 HydrophobicContact CG2-CG 4.38Å; V136-Y178 HydrophobicContact CB-CD1 4.11Å; V136-Y178 HydrophobicContact CB-CE1 4.3Å; V136-Y178 HydrophobicContact CG2-CD1 3.92Å; V136-Y178 HydrophobicContact CG2-CE1 3.85Å
137W98.3Very high96.5Very high10 Ų1017.9 Ų17.94%0.03810%0.104CC..  trans-69.1121.3-180-157.5-99.4000111.2R41 T133 Q134 N139 T140 N171 Y172 R175 P177R41-W137 PolarHBondContact NH1-O 3.32Å; T133-W137 PolarHBondContact O-N 3.23Å; T133-W137 VanDerWaalsContact O-N 3.1Å; Q134-W137 WeakPolarHBondContact O-CB 3.2Å; Q134-W137 PolarHBondContact O-N 3.44Å; W137-N139 VanDerWaalsContact C-N 3.31Å; W137-N139 PolarHBondContact O-N 3.37Å; W137-T140 PolarHBondContact O-N 2.94Å; W137-N171 VanDerWaalsContact CH2-N 3.33Å; W137-N171 VanDerWaalsContact CZ3-CA 3.45Å; W137-Y172 AromaticContact CZ2-CD2 3.73Å; W137-Y172 HydrophobicContact CZ2-CD2 3.73Å; W137-Y172 HydrophobicContact CZ2-CG 4.34Å; W137-R175 HydrophobicContact CH2-CB 3.97Å; W137-R175 HydrophobicContact CZ2-CB 4.24Å; W137-P177 CarbonylContact C-O 3.52Å; W137-P177 WeakPolarHBondContact CA-O 3.16Å; W137-P177 VanDerWaalsContact CE3-CA 3.44Å; W137-P177 HydrophobicContact CE3-CB 3.69Å; W137-P177 HydrophobicContact CZ3-CB 3.98Å
138Q98.1Very high97Very high69 Ų6918 Ų1832%0.32210%0.101SC..THydrogen-bonded Turntrans-67.3-32.1-171.468.4175.711.700113.2L58 V136 P177L58-Q138 HydrophobicContact CD2-CB 3.76Å; V136-Q138 PolarHBondContact O-N 3.26Å; Q138-P177 WeakPolarHBondContact CG-O 3.28Å; Q138-P177 PolarHBondContact N-O 2.92Å
139N96.7Very high97.4Very high92 Ų9222.7 Ų22.749%0.49213%0.126SC..THydrogen-bonded Turntrans-84.7-13.8-178-72.5-9.5000112.5W137 T141 P168W137-N139 VanDerWaalsContact C-N 3.31Å; W137-N139 PolarHBondContact O-N 3.37Å; N139-T141 PolarHBondContact O-N 3.38Å; N139-P168 WeakPolarHBondContact O-CD 3.41Å; N139-P168 WeakPolarHBondContact O-CG 3.25Å
140T98.3Very high97.5Very high0 Ų022.4 Ų22.40%012%0.124CC..  trans-70129.6173.3-64.10000108.8L61 Q134 W137 Y166 P168L61-T140 HydrophobicContact CD1-CG2 4.36Å; L61-T140 HydrophobicContact CD2-CG2 3.97Å; L61-T140 WeakPolarHBondContact CD2-O 3.18Å; Q134-T140 PolarHBondContact NE2-OG1 2.9Å; W137-T140 PolarHBondContact O-N 2.94Å; T140-Y166 HydrophobicContact CG2-CD1 4.03Å; T140-Y166 HydrophobicContact CG2-CG 4.39Å; T140-P168 WeakPolarHBondContact CA-O 3.25Å; T140-P168 WeakPolarHBondContact CB-O 3.16Å; T140-P168 PolarHBondContact OG1-O 3.2Å
141T97.7Very high97.4Very high58 Ų5826.2 Ų26.236%0.35614%0.143SC..  trans-120.3-24.7-173.754.50000112.7K62 N139 G167K62-T141 PolarHBondContact N-O 2.88Å; N139-T141 PolarHBondContact O-N 3.38Å; T141-G167 PolarHBondContact N-O 3.32Å; T141-G167 PolarHBondContact OG1-O 3.23Å
142H98Very high97Very high42 Ų4229.8 Ų29.819%0.19418%0.182CC..EExtended strand (participates in β ladder)trans-131.6150.5-178-60.374000110.8K62 D64 L67 W91 G167K62-H142 CarbonylContact O-C 3.4Å; K62-H142 WeakPolarHBondContact O-CA 3.32Å; D64-H142 HydrophobicContact CB-CB 4.06Å; L67-H142 HydrophobicContact CD1-CB 4.06Å; W91-H142 HydrophobicContact CH2-CB 3.94Å; W91-H142 HydrophobicContact CZ2-CB 3.72Å; W91-H142 AromaticContact CZ2-CG 3.63Å; W91-H142 AromaticContact CZ2-ND1 3.56Å; H142-G167 PolarHBondContact N-O 2.88Å; H142-G167 PolarHBondContact O-N 3.38Å
143V98.4Very high96.5Very high0 Ų031.4 Ų31.40%019%0.193CC..EExtended strand (participates in β ladder)trans-137.5145.5171.562.90000109L34 L61 K62 W63 D64 C164 N165 Y166L34-V143 HydrophobicContact CD1-CG1 3.55Å; L61-V143 HydrophobicContact CB-CG1 3.99Å; L61-V143 HydrophobicContact CD1-CB 4.04Å; L61-V143 HydrophobicContact CD1-CG1 4.02Å; K62-V143 PolarHBondContact O-N 3.29Å; W63-V143 CarbonylContact C-O 3.59Å; W63-V143 WeakPolarHBondContact CA-O 3.17Å; W63-V143 HydrophobicContact CE3-CG1 4.48Å; D64-V143 PolarHBondContact N-O 3.3Å; V143-C164 HydrophobicContact CG2-CB 4.21Å; V143-N165 WeakPolarHBondContact CA-O 3.17Å; V143-Y166 HydrophobicContact CB-CD1 4.11Å; V143-Y166 HydrophobicContact CB-CE1 4.3Å; V143-Y166 HydrophobicContact CG2-CD1 3.79Å; V143-Y166 HydrophobicContact CG2-CE1 3.62Å
144G98.2Very high95.9Very high0 Ų041.3 Ų41.30%023%0.231CC..EExtended strand (participates in β ladder)trans-142.3130.9167.300000109.4N165G144-N165 PolarHBondContact N-O 3.09Å; G144-N165 PolarHBondContact O-N 3.07Å
145C98.6Very high95.2Very high1 Ų144.5 Ų44.51%0.00725%0.253CS..EExtended strand (participates in β ladder)trans-119.5155.5-175.3-51.60000112L30 L33 W63 V163 C164L30-C145 HydrophobicContact CD2-CB 4.11Å; L30-C145 WeakPolarHBondContact CD2-O 3.33Å; L33-C145 HydrophobicContact CD1-CB 3.84Å; W63-C145 HydrophobicContact CH2-CB 3.91Å; W63-C145 HydrophobicContact CZ3-CB 4.23Å; C145-V163 CarbonylContact C-O 3.56Å; C145-V163 WeakPolarHBondContact CA-O 3.01Å; C145-V163 VanDerWaalsContact CB-O 3.27Å; C145-V163 WeakPolarHBondContact CB-O 2.99Å; C145-C164 HydrophobicContact CB-CB 4.08Å; C145-C164 WeakPolarHBondContact CB-SG 3.38Å; C145-C164 WeakPolarHBondContact SG-CB 3.4Å; C145-C164 CovalentContact SG-SG 2.04Å; C145-C164 PolarHBondContact SG-SG 3.38Å
146G98.4Very high94.4Very high1 Ų144.5 Ų44.51%0.0125%0.253CS..EExtended strand (participates in β ladder)trans-130.8142.7173.100000110.3V163G146-V163 PolarHBondContact N-O 2.66Å; G146-V163 PolarHBondContact O-N 2.02Å
147I98Very high93.7Very high23 Ų2349.1 Ų49.112%0.11828%0.283CS..EExtended strand (participates in β ladder)trans-128.9133.6178.5-57.4159000108.3Q29 L30 L33 K72 I104 L160 S161 V162Q29-I147 HydrophobicContact CB-CD1 3.52Å; L30-I147 HydrophobicContact CD2-CD1 3.61Å; L30-I147 HydrophobicContact CD2-CG1 3.88Å; L30-I147 HydrophobicContact CG-CD1 4.42Å; L33-I147 HydrophobicContact CD1-CD1 3.89Å; L33-I147 HydrophobicContact CD1-CG1 4.12Å; K72-I147 PolarHBondContact NZ-O 3.21Å; I104-I147 HydrophobicContact CG2-CD1 3.55Å; I104-I147 HydrophobicContact CG2-CG1 4.19Å; I147-L160 HydrophobicContact CG2-CB 4.31Å; I147-L160 HydrophobicContact CG2-CD1 4.28Å; I147-L160 HydrophobicContact CG2-CD2 4.43Å; I147-S161 CarbonylContact C-O 3.58Å; I147-S161 WeakPolarHBondContact CA-O 3.35Å; I147-V162 HydrophobicContact CG1-CG1 4.35Å; I147-V162 HydrophobicContact CG1-CG2 4.47Å; I147-V162 HydrophobicContact CG2-CG2 4.45Å
148T97.9Very high93Very high19 Ų1950.7 Ų50.712%0.11729%0.29CS..EExtended strand (participates in β ladder)trans-131133.5171.6-60.20000109.7K72 A75 N76 C150 L160 S161K72-T148 PolarHBondContact NZ-OG1 3.08Å; A75-T148 WeakPolarHBondContact CB-OG1 3.26Å; A75-T148 WeakPolarHBondContact O-CB 3.47Å; A75-T148 PolarHBondContact O-OG1 3.44Å; N76-T148 PolarHBondContact N-OG1 2.9Å; N76-T148 PolarHBondContact OD1-OG1 3.17Å; T148-C150 PolarHBondContact O-N 3Å; T148-L160 CarbonylContact O-C 3.45Å; T148-L160 WeakPolarHBondContact O-CA 3.4Å; T148-S161 PolarHBondContact N-O 3.46Å; T148-S161 PolarHBondContact O-N 3.13Å
149N96.8Very high92.7Very high105 Ų10547.6 Ų47.656%0.56128%0.276SS*.EExtended strand (participates in β ladder)trans-78.2113.2169-174.2-6.5000109.1T151 L160N149-T151 VanDerWaalsContact OD1-CB 3.27Å; N149-T151 WeakPolarHBondContact OD1-CB 3.08Å; N149-T151 PolarHBondContact OD1-N 3.43Å; N149-T151 PolarHBondContact OD1-OG1 2.8Å; N149-L160 HydrophobicContact CB-CD2 3.85Å
150C94.7Very high92.6Very high3 Ų344.3 Ų44.32%0.0226%0.258CS..  trans-106.415.9-180-59.50000112C78 T148 G152 S153 F156 G159C78-C150 WeakPolarHBondContact CA-SG 3.37Å; C78-C150 HydrophobicContact CB-CB 3.66Å; C78-C150 WeakPolarHBondContact CB-SG 3.05Å; C78-C150 VanDerWaalsContact SG-CA 3.58Å; C78-C150 WeakPolarHBondContact SG-CB 3.47Å; C78-C150 CovalentContact SG-SG 2.04Å; C78-C150 PolarHBondContact SG-SG 2.75Å; T148-C150 PolarHBondContact O-N 3Å; C150-G152 PolarHBondContact O-N 3.3Å; C150-S153 WeakPolarHBondContact O-CB 3.41Å; C150-S153 PolarHBondContact O-N 2.83Å; C150-F156 HydrophobicContact CB-CB 3.97Å; C150-F156 HydrophobicContact CB-CD1 3.7Å; C150-F156 HydrophobicContact CB-CG 4.1Å; C150-G159 CarbonylContact C-O 3.32Å; C150-G159 WeakPolarHBondContact CA-O 3.27Å; C150-G159 WeakPolarHBondContact CB-O 3.45Å; C150-G159 PolarHBondContact N-O 3.5Å
151T90.4Very high92.4Very high103 Ų10344.3 Ų44.363%0.63226%0.259SS*.THydrogen-bonded Turntrans-53.7123.2173.8-64.20000110.1N149N149-T151 VanDerWaalsContact OD1-CB 3.27Å; N149-T151 WeakPolarHBondContact OD1-CB 3.08Å; N149-T151 PolarHBondContact OD1-N 3.43Å; N149-T151 PolarHBondContact OD1-OG1 2.8Å
152G87.3Confident92.4Very high84 Ų8441.6 Ų41.687%0.86624%0.242SC*.THydrogen-bonded Turntrans94-9.1-175.400000114.5C150 Y154C150-G152 PolarHBondContact O-N 3.3Å; G152-Y154 PolarHBondContact O-N 3.48Å
153S87Confident92.4Very high34 Ų3439.6 Ų39.624%0.23823%0.232CC..  trans-72.5121.1169.9-178.50000110.4C78 C150 S155 F156C78-S153 PolarHBondContact O-OG 3.27Å; C150-S153 WeakPolarHBondContact O-CB 3.41Å; C150-S153 PolarHBondContact O-N 2.83Å; S153-S155 PolarHBondContact O-N 2.84Å; S153-S155 PolarHBondContact OG-N 2.89Å; S153-F156 CarbonylContact O-C 3.54Å; S153-F156 PolarHBondContact O-N 2.93Å; S153-F156 PolarHBondContact OG-N 2.9Å
154Y85.6Confident92.4Very high223 Ų22339.6 Ų39.688%0.87523%0.232SC*.THydrogen-bonded Turntrans-61.9-33.1171.8-177.6-100.3000112G152 F156G152-Y154 PolarHBondContact O-N 3.48Å; Y154-F156 VanDerWaalsContact C-N 3.3Å; Y154-F156 PolarHBondContact O-N 2.95Å
155S82.9Confident92.4Very high68 Ų6839.6 Ų39.648%0.47623%0.232SC..THydrogen-bonded Turntrans-80-8.4-178.7-58.60000113.7C78 S153C78-S155 CarbonylContact O-C 3.57Å; C78-S155 WeakPolarHBondContact O-CB 3.4Å; S153-S155 PolarHBondContact O-N 2.84Å; S153-S155 PolarHBondContact OG-N 2.89Å
156F81.9Confident92.4Very high0 Ų039.5 Ų39.50%023%0.232CC..  trans-14976.2-179.9-158.4-85.6000112C78 F80 G100 C150 S153 Y154 Y158 L160 S161C78-F156 HydrophobicContact CB-CB 4.24Å; C78-F156 VanDerWaalsContact O-CB 3.26Å; C78-F156 WeakPolarHBondContact O-CB 3.36Å; F80-F156 HydrophobicContact CB-CD2 4.37Å; F80-F156 HydrophobicContact CB-CE2 4.19Å; F80-F156 AromaticContact CD2-CE2 3.98Å; F80-F156 HydrophobicContact CD2-CE2 3.98Å; F80-F156 HydrophobicContact CD2-CZ 4.49Å; F80-F156 HydrophobicContact CG-CE2 4.36Å; G100-F156 VanDerWaalsContact CA-CZ 3.4Å; C150-F156 HydrophobicContact CB-CB 3.97Å; C150-F156 HydrophobicContact CB-CD1 3.7Å; C150-F156 HydrophobicContact CB-CG 4.1Å; S153-F156 CarbonylContact O-C 3.54Å; S153-F156 PolarHBondContact O-N 2.93Å; S153-F156 PolarHBondContact OG-N 2.9Å; Y154-F156 VanDerWaalsContact C-N 3.3Å; Y154-F156 PolarHBondContact O-N 2.95Å; F156-Y158 AromaticContact CD1-CD2 3.88Å; F156-Y158 HydrophobicContact CD1-CD2 3.88Å; F156-Y158 HydrophobicContact CD1-CG 4.49Å; F156-Y158 HydrophobicContact CD2-CD2 4.17Å; F156-Y158 AromaticContact CE1-CD2 3.85Å; F156-Y158 HydrophobicContact CE1-CD2 3.85Å; F156-Y158 HydrophobicContact CE1-CG 4.32Å; F156-Y158 HydrophobicContact CE2-CD2 4.16Å; F156-Y158 HydrophobicContact CG-CD2 4.03Å; F156-Y158 AromaticContact CZ-CD2 4Å; F156-Y158 HydrophobicContact CZ-CD2 4Å; F156-Y158 PolarHBondContact O-N 3.3Å; F156-L160 WeakPolarHBondContact CE1-O 3.36Å; F156-S161 VanDerWaalsContact CZ-CA 3.46Å
157P84.7Confident92.4Very high97 Ų9739.5 Ų39.563%0.6323%0.232SC*.THydrogen-bonded Turntrans-7823.8-172.934.4-38.7000114.3
158Y83.6Confident92.3Very high43 Ų4340 Ų4017%0.16924%0.236CC..THydrogen-bonded Turntrans-105.8-9.3-170-51.2-73.8000115.1F80 G100 Y101 Q102 F156 K249F80-Y158 HydrophobicContact CD2-CE2 4.15Å; G100-Y158 VanDerWaalsContact C-CB 3.42Å; G100-Y158 WeakPolarHBondContact O-CB 3.27Å; Y101-Y158 CarbonylContact C-O 3.54Å; Y101-Y158 WeakPolarHBondContact CA-O 3.43Å; Q102-Y158 PolarHBondContact N-O 3.1Å; Q102-Y158 PolarHBondContact NE2-O 3.05Å; F156-Y158 AromaticContact CD1-CD2 3.88Å; F156-Y158 HydrophobicContact CD1-CD2 3.88Å; F156-Y158 HydrophobicContact CD1-CG 4.49Å; F156-Y158 HydrophobicContact CD2-CD2 4.17Å; F156-Y158 AromaticContact CE1-CD2 3.85Å; F156-Y158 HydrophobicContact CE1-CD2 3.85Å; F156-Y158 HydrophobicContact CE1-CG 4.32Å; F156-Y158 HydrophobicContact CE2-CD2 4.16Å; F156-Y158 HydrophobicContact CG-CD2 4.03Å; F156-Y158 AromaticContact CZ-CD2 4Å; F156-Y158 HydrophobicContact CZ-CD2 4Å; F156-Y158 PolarHBondContact O-N 3.3Å; Y158-K249 WeakPolarHBondContact CE1-OXT 3.24Å; Y158-K249 VanDerWaalsContact OH-CB 3.3Å; Y158-K249 WeakPolarHBondContact OH-CB 3.19Å; Y158-K249 WeakPolarHBondContact OH-CD 3.44Å; Y158-K249 WeakPolarHBondContact OH-CG 3.27Å
159G90.9Very high92.2Very high4 Ų439 Ų394%0.04123%0.231CC..SBendtrans99.5-105.4-173.700000111.5C150C150-G159 CarbonylContact C-O 3.32Å; C150-G159 WeakPolarHBondContact CA-O 3.27Å; C150-G159 WeakPolarHBondContact CB-O 3.45Å; C150-G159 PolarHBondContact N-O 3.5Å
160L94.4Very high92Very high22 Ų2234 Ų3412%0.11520%0.204CC..EExtended strand (participates in β ladder)trans-83.6127.9-180-54.4-178.4000111.3G100 Y101 I104 I147 T148 N149 F156 V162G100-L160 WeakPolarHBondContact CA-O 3.48Å; Y101-L160 PolarHBondContact N-O 2.66Å; Y101-L160 WeakPolarHBondContact O-CA 3.39Å; Y101-L160 VanDerWaalsContact O-CB 3.27Å; Y101-L160 WeakPolarHBondContact O-CB 3.45Å; Y101-L160 PolarHBondContact O-N 2.98Å; I104-L160 HydrophobicContact CG2-CD1 4.3Å; I147-L160 HydrophobicContact CG2-CB 4.31Å; I147-L160 HydrophobicContact CG2-CD1 4.28Å; I147-L160 HydrophobicContact CG2-CD2 4.43Å; T148-L160 CarbonylContact O-C 3.45Å; T148-L160 WeakPolarHBondContact O-CA 3.4Å; N149-L160 HydrophobicContact CB-CD2 3.85Å; F156-L160 WeakPolarHBondContact CE1-O 3.36Å; L160-V162 HydrophobicContact CB-CG2 4.07Å
161S95.5Very high92Very high1 Ų135.8 Ų35.81%0.00721%0.213CC..EExtended strand (participates in β ladder)trans-82.7115160.7-179.40000108.9I147 T148 F156I147-S161 CarbonylContact C-O 3.58Å; I147-S161 WeakPolarHBondContact CA-O 3.35Å; T148-S161 PolarHBondContact N-O 3.46Å; T148-S161 PolarHBondContact O-N 3.13Å; F156-S161 VanDerWaalsContact CZ-CA 3.46Å
162V97.5Very high91.9Very high0 Ų032.3 Ų32.30%019%0.188CC..EExtended strand (participates in β ladder)trans-115.4117.7-179.2-174.20000108.5L33 I98 A99 I104 A107 W111 I147 L160L33-V162 HydrophobicContact CD1-CG1 3.98Å; L33-V162 HydrophobicContact CD2-CG1 4.44Å; I98-V162 CarbonylContact C-O 3.55Å; I98-V162 WeakPolarHBondContact CA-O 3.27Å; A99-V162 PolarHBondContact N-O 3.11Å; A99-V162 PolarHBondContact O-N 3.2Å; I104-V162 HydrophobicContact CG2-CG2 4.31Å; A107-V162 HydrophobicContact CB-CB 4.07Å; A107-V162 HydrophobicContact CB-CG1 4.35Å; A107-V162 HydrophobicContact CB-CG2 3.9Å; W111-V162 HydrophobicContact CH2-CG1 3.94Å; I147-V162 HydrophobicContact CG1-CG1 4.35Å; I147-V162 HydrophobicContact CG1-CG2 4.47Å; I147-V162 HydrophobicContact CG2-CG2 4.45Å; L160-V162 HydrophobicContact CB-CG2 4.07Å
163V97.9Very high91.6Very high0 Ų033.3 Ų33.30%017%0.171CC..EExtended strand (participates in β ladder)trans-122.1134.5-179.8179.70000108.7A71 L74 A75 Q96 N97 I98 C145 G146A71-V163 HydrophobicContact CB-CB 4.11Å; A71-V163 HydrophobicContact CB-CG1 3.78Å; A71-V163 WeakPolarHBondContact O-CB 3.32Å; L74-V163 HydrophobicContact CB-CG1 4.39Å; L74-V163 HydrophobicContact CB-CG2 4.35Å; L74-V163 HydrophobicContact CD2-CG1 3.87Å; L74-V163 HydrophobicContact CD2-CG2 4.14Å; L74-V163 HydrophobicContact CG-CG2 4.15Å; A75-V163 HydrophobicContact CB-CB 4.38Å; A75-V163 HydrophobicContact CB-CG2 3.9Å; Q96-V163 HydrophobicContact CG-CG1 4.16Å; N97-V163 CarbonylContact O-C 3.4Å; N97-V163 WeakPolarHBondContact O-CA 3.37Å; I98-V163 HydrophobicContact CG1-CG1 4.34Å; I98-V163 HydrophobicContact CG1-CG2 4.23Å; I98-V163 HydrophobicContact CG2-CG2 4.25Å; C145-V163 CarbonylContact C-O 3.56Å; C145-V163 WeakPolarHBondContact CA-O 3.01Å; C145-V163 VanDerWaalsContact CB-O 3.27Å; C145-V163 WeakPolarHBondContact CB-O 2.99Å; G146-V163 PolarHBondContact N-O 2.66Å; G146-V163 PolarHBondContact O-N 2.02Å
164C98.6Very high91.6Very high0 Ų034.1 Ų34.10%018%0.184CC..EExtended strand (participates in β ladder)trans-128.3128.9170.4-70.90000110.3Q96 N97 W111 V143 C145 Y166Q96-C164 CarbonylContact C-O 3.51Å; Q96-C164 VanDerWaalsContact CA-O 3.32Å; Q96-C164 WeakPolarHBondContact CA-O 3.37Å; N97-C164 PolarHBondContact N-O 3.5Å; N97-C164 PolarHBondContact O-N 2.92Å; W111-C164 HydrophobicContact CH2-CB 4.14Å; W111-C164 HydrophobicContact CZ3-CB 4.23Å; V143-C164 HydrophobicContact CG2-CB 4.21Å; C145-C164 HydrophobicContact CB-CB 4.08Å; C145-C164 WeakPolarHBondContact CB-SG 3.38Å; C145-C164 WeakPolarHBondContact SG-CB 3.4Å; C145-C164 CovalentContact SG-SG 2.04Å; C145-C164 PolarHBondContact SG-SG 3.38Å; C164-Y166 HydrophobicContact CB-CE2 4Å; C164-Y166 VanDerWaalsContact O-CE2 3.25Å; C164-Y166 WeakPolarHBondContact O-CE2 3.16Å
165N98.5Very high91.9Very high0 Ų031.1 Ų31.10%017%0.172CC..EExtended strand (participates in β ladder)trans-103.4142.6174.1-70.7-31.8000110.4L67 A71 I94 G95 Q96 V143 G144L67-N165 HydrophobicContact CB-CB 4.01Å; L67-N165 HydrophobicContact CD2-CB 3.95Å; L67-N165 HydrophobicContact CG-CB 4.49Å; L67-N165 PolarHBondContact O-ND2 2.61Å; L67-N165 VanDerWaalsContact O-ND2 3.11Å; A71-N165 WeakPolarHBondContact CA-ND2 3.33Å; A71-N165 PolarHBondContact N-ND2 3.48Å; I94-N165 HydrophobicContact CG2-CB 3.84Å; G95-N165 CarbonylContact O-C 3.59Å; G95-N165 VanDerWaalsContact O-CA 3.31Å; G95-N165 WeakPolarHBondContact O-CA 3.49Å; Q96-N165 WeakPolarHBondContact CG-OD1 3.18Å; Q96-N165 PolarHBondContact NE2-OD1 3.24Å; V143-N165 WeakPolarHBondContact CA-O 3.17Å; G144-N165 PolarHBondContact N-O 3.09Å; G144-N165 PolarHBondContact O-N 3.07Å
166Y98.3Very high92.6Very high0 Ų032.5 Ų32.50%017%0.167CC..EExtended strand (participates in β ladder)trans-124.8129-170.9-58.3-85.7000112.2H37 I94 G95 N97 Q134 L135 T140 V143 C164 P168 G169H37-Y166 AromaticContact CD2-CE1 3.69Å; H37-Y166 AromaticContact NE2-CE1 3.35Å; H37-Y166 VanDerWaalsContact NE2-CE1 3.35Å; H37-Y166 WeakPolarHBondContact NE2-CE1 3.27Å; H37-Y166 AromaticContact NE2-CZ 3.62Å; H37-Y166 PolarHBondContact NE2-OH 2.96Å; I94-Y166 WeakPolarHBondContact CA-O 3.35Å; G95-Y166 PolarHBondContact N-O 2.9Å; G95-Y166 PolarHBondContact O-N 2.88Å; N97-Y166 HydrophobicContact CB-CE2 3.8Å; N97-Y166 PolarHBondContact ND2-OH 3.47Å; N97-Y166 VanDerWaalsContact ND2-OH 3.1Å; Q134-Y166 HydrophobicContact CG-CD1 4.12Å; Q134-Y166 HydrophobicContact CG-CD2 3.28Å; Q134-Y166 HydrophobicContact CG-CE1 4.27Å; Q134-Y166 HydrophobicContact CG-CE2 3.47Å; Q134-Y166 VanDerWaalsContact CG-CE2 3.47Å; Q134-Y166 HydrophobicContact CG-CG 3.62Å; L135-Y166 HydrophobicContact CD2-CE1 4.4Å; L135-Y166 WeakPolarHBondContact CD2-OH 2.91Å; T140-Y166 HydrophobicContact CG2-CD1 4.03Å; T140-Y166 HydrophobicContact CG2-CG 4.39Å; V143-Y166 HydrophobicContact CB-CD1 4.11Å; V143-Y166 HydrophobicContact CB-CE1 4.3Å; V143-Y166 HydrophobicContact CG2-CD1 3.79Å; V143-Y166 HydrophobicContact CG2-CE1 3.62Å; C164-Y166 HydrophobicContact CB-CE2 4Å; C164-Y166 VanDerWaalsContact O-CE2 3.25Å; C164-Y166 WeakPolarHBondContact O-CE2 3.16Å; Y166-P168 CarbonylContact O-C 3.51Å; Y166-P168 VanDerWaalsContact O-C 3.32Å; Y166-G169 PolarHBondContact O-N 3.1Å; Y166-G169 VanDerWaalsContact O-N 3.15Å
167G97.2Very high93.3Very high0 Ų032.5 Ų32.50%017%0.167CC..EExtended strand (participates in β ladder)trans-122.9120.5-176.100000113.5W91 T141 H142W91-G167 VanDerWaalsContact NE1-C 3.31Å; T141-G167 PolarHBondContact N-O 3.32Å; T141-G167 PolarHBondContact OG1-O 3.23Å; H142-G167 PolarHBondContact N-O 2.88Å; H142-G167 PolarHBondContact O-N 3.38Å
168P96.7Very high94Very high33 Ų3328 Ų2821%0.21414%0.137CC..SBendcis-63.7158.6-20.430.6-36000110.9W91 N139 T140 Y166W91-P168 HydrophobicContact CG-CB 4.38Å; N139-P168 WeakPolarHBondContact O-CD 3.41Å; N139-P168 WeakPolarHBondContact O-CG 3.25Å; T140-P168 WeakPolarHBondContact CA-O 3.25Å; T140-P168 WeakPolarHBondContact CB-O 3.16Å; T140-P168 PolarHBondContact OG1-O 3.2Å; Y166-P168 CarbonylContact O-C 3.51Å; Y166-P168 VanDerWaalsContact O-C 3.32Å
169G94.8Very high94.6Very high0 Ų030.6 Ų30.60%015%0.151CC..  trans-66.2160.8173.400000113.2Y93 Y166 Y172Y93-G169 VanDerWaalsContact CD1-CA 3.46Å; Y93-G169 VanDerWaalsContact CE1-CA 3.48Å; Y93-G169 PolarHBondContact O-N 2.95Å; Y166-G169 PolarHBondContact O-N 3.1Å; Y166-G169 VanDerWaalsContact O-N 3.15Å; G169-Y172 WeakPolarHBondContact O-CE2 3.37Å
170G94.2Very high94.9Very high0 Ų031.9 Ų31.90%016%0.161CC..  trans-108.7-146.6-17900000114Y93 Y172Y93-G170 VanDerWaalsContact CE1-O 3.27Å; Y93-G170 WeakPolarHBondContact CE1-O 3.44Å; G170-Y172 PolarHBondContact O-N 2.8Å; G170-Y172 VanDerWaalsContact O-N 3.09Å
171N94.4Very high95Very high39 Ų3932.7 Ų32.721%0.20916%0.164CC..  trans55.331.6172.5-59.1-21000115.1G130 T133 Q134 W137 E173G130-N171 PolarHBondContact O-ND2 3.11Å; T133-N171 WeakPolarHBondContact CB-OD1 3.44Å; T133-N171 PolarHBondContact OG1-OD1 3.45Å; Q134-N171 PolarHBondContact N-OD1 3.32Å; W137-N171 VanDerWaalsContact CH2-N 3.33Å; W137-N171 VanDerWaalsContact CZ3-CA 3.45Å; N171-E173 PolarHBondContact O-N 3.45Å
172Y87.6Confident94.8Very high30 Ų3035 Ų3512%0.11818%0.18CC..  trans-66.4127.7172.6-70.2-79.4000110.5Y93 W137 G169 G170 G174 R175 I216Y93-Y172 HydrophobicContact CD1-CE2 4.4Å; Y93-Y172 AromaticContact CD1-CZ 3.99Å; W137-Y172 AromaticContact CZ2-CD2 3.73Å; W137-Y172 HydrophobicContact CZ2-CD2 3.73Å; W137-Y172 HydrophobicContact CZ2-CG 4.34Å; G169-Y172 WeakPolarHBondContact O-CE2 3.37Å; G170-Y172 PolarHBondContact O-N 2.8Å; G170-Y172 VanDerWaalsContact O-N 3.09Å; Y172-G174 PolarHBondContact O-N 3.21Å; Y172-R175 VanDerWaalsContact O-CB 3.29Å; Y172-R175 WeakPolarHBondContact O-CB 3.3Å; Y172-R175 PolarHBondContact O-N 2.83Å; Y172-R175 VanDerWaalsContact O-N 3.13Å; Y172-I216 HydrophobicContact CD1-CB 4.08Å; Y172-I216 HydrophobicContact CD1-CG2 3.18Å; Y172-I216 HydrophobicContact CE1-CB 3.73Å; Y172-I216 HydrophobicContact CE1-CD1 4.33Å; Y172-I216 HydrophobicContact CE1-CG2 3.37Å; Y172-I216 HydrophobicContact CE2-CD1 4.41Å; Y172-I216 HydrophobicContact CG-CG2 3.79Å
173E81.4Confident94.2Very high106 Ų10639 Ų3950%0.49520%0.199SC..THydrogen-bonded Turntrans-55.4137-174.9-169.5176.1169.200112.6N171 R175 I220N171-E173 PolarHBondContact O-N 3.45Å; E173-R175 PolarHBondContact O-N 3.37Å; E173-R175 VanDerWaalsContact O-N 3.08Å; E173-I220 WeakPolarHBondContact OE2-CG1 3.22Å; E173-I220 PolarHBondContact OE2-N 3.09Å
174G86.8Confident93.7Very high51 Ų5144.7 Ų44.753%0.52623%0.229SC..THydrogen-bonded Turntrans69.3-0.3179.800000115.4K123 Y172K123-G174 WeakPolarHBondContact CD-O 3.31Å; K123-G174 PolarHBondContact NZ-O 3.3Å; Y172-G174 PolarHBondContact O-N 3.21Å
175R92.3Very high93.2Very high160 Ų16049.1 Ų49.160%0.60425%0.25SS*.  trans-94.3149.8177.3-54.7-62.2-176.9167.7-1.7111.3W137 Y172 E173W137-R175 HydrophobicContact CH2-CB 3.97Å; W137-R175 HydrophobicContact CZ2-CB 4.24Å; Y172-R175 VanDerWaalsContact O-CB 3.29Å; Y172-R175 WeakPolarHBondContact O-CB 3.3Å; Y172-R175 PolarHBondContact O-N 2.83Å; Y172-R175 VanDerWaalsContact O-N 3.13Å; E173-R175 PolarHBondContact O-N 3.37Å; E173-R175 VanDerWaalsContact O-N 3.08Å
176Y96.6Very high92.5Very high96 Ų9650.1 Ų50.138%0.37626%0.257SS..  trans-76.4145.2167.8-65.4-85.8000109.8Y120 K123 Y178Y120-Y176 HydrophobicContact CD1-CD1 4.03Å; Y120-Y176 AromaticContact CD1-CE1 3.97Å; Y120-Y176 HydrophobicContact CD1-CE1 3.97Å; Y120-Y176 HydrophobicContact CD2-CD1 4.17Å; Y120-Y176 AromaticContact CE1-CD1 3.58Å; Y120-Y176 HydrophobicContact CE1-CD1 3.58Å; Y120-Y176 AromaticContact CE1-CE1 3.65Å; Y120-Y176 HydrophobicContact CE1-CE1 3.65Å; Y120-Y176 HydrophobicContact CE1-CG 4.5Å; Y120-Y176 AromaticContact CE2-CD1 3.74Å; Y120-Y176 HydrophobicContact CE2-CD1 3.74Å; Y120-Y176 HydrophobicContact CE2-CG 4.36Å; Y120-Y176 HydrophobicContact CG-CD1 4.3Å; Y120-Y176 AromaticContact CZ-CD1 3.41Å; Y120-Y176 VanDerWaalsContact CZ-CD1 3.41Å; Y120-Y176 AromaticContact CZ-CE1 3.99Å; Y120-Y176 WeakPolarHBondContact O-CE1 3.25Å; K123-Y176 HydrophobicContact CD-CD1 4.06Å; K123-Y176 HydrophobicContact CD-CD2 4.07Å; K123-Y176 HydrophobicContact CD-CE1 3.79Å; K123-Y176 HydrophobicContact CD-CE2 3.79Å; K123-Y176 HydrophobicContact CD-CG 4.19Å; K123-Y176 HydrophobicContact CG-CD1 3.72Å; K123-Y176 HydrophobicContact CG-CE1 3.4Å; K123-Y176 HydrophobicContact CG-CE2 4.35Å; K123-Y176 HydrophobicContact CG-CG 4.33Å; Y176-Y178 WeakPolarHBondContact CB-O 3.35Å; Y176-Y178 PolarHBondContact O-N 2.81Å
177P97.4Very high91.2Very high0 Ų056.9 Ų56.90%028%0.283CS..SBendtrans-64.3-29.517525.1-33.5000112.5Y118 T133 V136 W137 Q138Y118-P177 HydrophobicContact CE1-CG 4.07Å; Y118-P177 WeakPolarHBondContact OH-CD 3.43Å; T133-P177 HydrophobicContact CG2-CB 4.5Å; T133-P177 HydrophobicContact CG2-CG 4.33Å; V136-P177 HydrophobicContact CG2-CB 4.06Å; V136-P177 HydrophobicContact CG2-CG 4.38Å; W137-P177 CarbonylContact C-O 3.52Å; W137-P177 WeakPolarHBondContact CA-O 3.16Å; W137-P177 VanDerWaalsContact CE3-CA 3.44Å; W137-P177 HydrophobicContact CE3-CB 3.69Å; W137-P177 HydrophobicContact CZ3-CB 3.98Å; Q138-P177 WeakPolarHBondContact CG-O 3.28Å; Q138-P177 PolarHBondContact N-O 2.92Å
178Y98.4Very high90Very high2 Ų259.4 Ų59.41%0.00830%0.304CS..SBendtrans-151.9164.3178.853.5-93.4000110.9L44 Q52 P53 A55 Y120 V136 Y176 A180L44-Y178 HydrophobicContact CD2-CD1 3.87Å; L44-Y178 HydrophobicContact CD2-CE1 3.45Å; L44-Y178 VanDerWaalsContact CD2-CE1 3.45Å; L44-Y178 HydrophobicContact CD2-CE2 4.36Å; Q52-Y178 PolarHBondContact OE1-OH 2.91Å; P53-Y178 HydrophobicContact CG-CE2 4.46Å; P53-Y178 WeakPolarHBondContact O-CE2 3.31Å; P53-Y178 PolarHBondContact O-OH 3.41Å; P53-Y178 VanDerWaalsContact O-OH 3.1Å; A55-Y178 HydrophobicContact CB-CD2 3.55Å; A55-Y178 HydrophobicContact CB-CE2 4.05Å; A55-Y178 HydrophobicContact CB-CG 3.91Å; Y120-Y178 HydrophobicContact CD2-CE1 4.17Å; Y120-Y178 AromaticContact CD2-CE2 3.79Å; Y120-Y178 HydrophobicContact CD2-CE2 3.79Å; Y120-Y178 AromaticContact CD2-CZ 3.55Å; Y120-Y178 WeakPolarHBondContact CD2-OH 3.28Å; Y120-Y178 AromaticContact CE2-CD2 3.76Å; Y120-Y178 HydrophobicContact CE2-CD2 3.76Å; Y120-Y178 HydrophobicContact CE2-CE1 4.2Å; Y120-Y178 AromaticContact CE2-CE2 3.38Å; Y120-Y178 HydrophobicContact CE2-CE2 3.38Å; Y120-Y178 HydrophobicContact CE2-CG 4.33Å; Y120-Y178 AromaticContact CE2-CZ 3.61Å; Y120-Y178 WeakPolarHBondContact CE2-O 3.1Å; Y120-Y178 PolarHBondContact OH-O 3.08Å; V136-Y178 HydrophobicContact CB-CD1 4.11Å; V136-Y178 HydrophobicContact CB-CE1 4.3Å; V136-Y178 HydrophobicContact CG2-CD1 3.92Å; V136-Y178 HydrophobicContact CG2-CE1 3.85Å; Y176-Y178 WeakPolarHBondContact CB-O 3.35Å; Y176-Y178 PolarHBondContact O-N 2.81Å; Y178-A180 HydrophobicContact CE2-CB 4.44Å
179E97.8Very high88.2Confident98 Ų9863.3 Ų63.346%0.45833%0.328SS..  trans-79.3120.7165.9-171.7-175.1167.200109.4K56K56-E179 HydrophobicContact CB-CB 4.45Å; K56-E179 HydrophobicContact CB-CG 4.48Å; K56-E179 WeakPolarHBondContact CB-O 3.06Å; K56-E179 VanDerWaalsContact CD-CD 3.42Å; K56-E179 HydrophobicContact CD-CG 4.09Å; K56-E179 VanDerWaalsContact CD-OE1 3.27Å; K56-E179 WeakPolarHBondContact CD-OE1 3.24Å; K56-E179 PolarHBondContact N-O 3.26Å; K56-E179 IonicContact NZ-OE1 2.69Å; K56-E179 PolarHBondContact NZ-OE1 3.16Å; K56-E179 IonicContact NZ-OE2 3.74Å
180A97.5Very high86.5Confident31 Ų3168.9 Ų68.926%0.25636%0.362SS..BIsolated β-bridgetrans-76.2151.6175.200000112.5P53 P54 Y120 Y178P53-A180 HydrophobicContact CB-CB 3.9Å; P53-A180 HydrophobicContact CG-CB 4.06Å; P54-A180 CarbonylContact O-C 3.1Å; P54-A180 WeakPolarHBondContact O-CA 3.46Å; Y120-A180 HydrophobicContact CE1-CB 3.79Å; Y120-A180 HydrophobicContact CE2-CB 4.35Å; Y120-A180 WeakPolarHBondContact OH-CB 2.8Å; Y120-A180 PolarHBondContact OH-N 2.93Å; Y120-A180 VanDerWaalsContact OH-N 3.1Å; Y178-A180 HydrophobicContact CE2-CB 4.44Å
181K95Very high84.6Confident39 Ų3974.4 Ų74.417%0.1740%0.395CS..  trans-114.5167.8166.472.1174.6172.8-179.20109.8T45 P54 A55 K56 E185T45-K181 VanDerWaalsContact O-CE 3.24Å; T45-K181 WeakPolarHBondContact O-CE 3.48Å; T45-K181 PolarHBondContact O-NZ 2.97Å; P54-K181 HydrophobicContact CB-CG 4.01Å; P54-K181 HydrophobicContact CG-CG 3.76Å; P54-K181 WeakPolarHBondContact CG-O 3.23Å; P54-K181 WeakPolarHBondContact O-CG 3.35Å; P54-K181 PolarHBondContact O-N 3.17Å; A55-K181 WeakPolarHBondContact O-CE 3.45Å; K56-K181 HydrophobicContact CB-CB 4.14Å; K181-E185 WeakPolarHBondContact CB-OE1 3.45Å; K181-E185 HydrophobicContact CD-CB 4.09Å; K181-E185 HydrophobicContact CG-CB 4.5Å
182S91.4Very high82.6Confident50 Ų5081.1 Ų81.135%0.3542%0.423SS..  trans-74154.917885.30000111.5D184 E185S182-D184 PolarHBondContact O-N 3.33Å; S182-D184 PolarHBondContact OG-N 3.34Å; S182-E185 PolarHBondContact N-OE1 3.12Å; S182-E185 WeakPolarHBondContact O-CB 3.48Å; S182-E185 PolarHBondContact O-N 3.47Å; S182-E185 PolarHBondContact OG-N 3.41Å
183Q86.2Confident80.6Confident85 Ų8590.4 Ų90.440%0.39746%0.458SS..THydrogen-bonded Turntrans-63.4-28.5172.8-165.569.112.300111.4E185 C186 Y187Q183-E185 VanDerWaalsContact C-N 3.26Å; Q183-E185 PolarHBondContact O-N 2.85Å; Q183-C186 WeakPolarHBondContact O-CB 3.18Å; Q183-C186 PolarHBondContact O-N 3.24Å; Q183-C186 PolarHBondContact O-SG 3.26Å; Q183-Y187 HydrophobicContact CG-CE2 4.08Å; Q183-Y187 WeakPolarHBondContact O-CD2 3.02Å
184D86.4Confident79Confident119 Ų11991.4 Ų91.464%0.63647%0.473SS*.Hα-helixtrans-64.5-32.2178.5-59.7-31.1000112.3S182 C186 Y187 A188S182-D184 PolarHBondContact O-N 3.33Å; S182-D184 PolarHBondContact OG-N 3.34Å; D184-C186 PolarHBondContact O-N 3.28Å; D184-Y187 PolarHBondContact O-N 2.82Å; D184-Y187 VanDerWaalsContact O-N 3.1Å; D184-A188 PolarHBondContact O-N 2.98Å
185E89Confident77.2Confident93 Ų9394.3 Ų94.344%0.43549%0.486SS..Hα-helixtrans-63.8-21.3175.6-69.2176.3-100.700112.5K181 S182 Q183 T189K181-E185 WeakPolarHBondContact CB-OE1 3.45Å; K181-E185 HydrophobicContact CD-CB 4.09Å; K181-E185 HydrophobicContact CG-CB 4.5Å; S182-E185 PolarHBondContact N-OE1 3.12Å; S182-E185 WeakPolarHBondContact O-CB 3.48Å; S182-E185 PolarHBondContact O-N 3.47Å; S182-E185 PolarHBondContact OG-N 3.41Å; Q183-E185 VanDerWaalsContact C-N 3.26Å; Q183-E185 PolarHBondContact O-N 2.85Å; E185-T189 PolarHBondContact O-OG1 3.47Å
186C82.4Confident75.1Confident21 Ų2193 Ų9314%0.14250%0.495CS..Hα-helixtrans-69.2-39.6173.9-48.10000111.7C47 Q183 D184C47-C186 HydrophobicContact CB-CB 3.67Å; C47-C186 WeakPolarHBondContact CB-SG 3.49Å; C47-C186 WeakPolarHBondContact SG-CB 3.38Å; C47-C186 CovalentContact SG-SG 1.99Å; C47-C186 PolarHBondContact SG-SG 3.24Å; Q183-C186 WeakPolarHBondContact O-CB 3.18Å; Q183-C186 PolarHBondContact O-N 3.24Å; Q183-C186 PolarHBondContact O-SG 3.26Å; D184-C186 PolarHBondContact O-N 3.28Å
187Y72.4Confident72.7Confident142 Ų14294.2 Ų94.256%0.55751%0.513SS*.Hα-helixtrans-82-24.1-177.4-57.2-63.6000113.3Q183 D184 T189 T190 T191Q183-Y187 HydrophobicContact CG-CE2 4.08Å; Q183-Y187 WeakPolarHBondContact O-CD2 3.02Å; D184-Y187 PolarHBondContact O-N 2.82Å; D184-Y187 VanDerWaalsContact O-N 3.1Å; Y187-T189 PolarHBondContact O-N 3.26Å; Y187-T190 PolarHBondContact O-N 3.26Å; Y187-T190 PolarHBondContact O-OG1 3.22Å; Y187-T191 PolarHBondContact O-OG1 3.06Å; Y187-T191 VanDerWaalsContact O-OG1 3.1Å
188A70.7Confident70.3Confident53 Ų53100.2 Ų100.244%0.43855%0.55SS.*Hα-helixtrans-66-20.517600000113.3D184D184-A188 PolarHBondContact O-N 2.98Å
189T60.5Low67.8Low115 Ų115107 Ų10771%0.70659%0.592SS**Hα-helixtrans-85.8-28.9-178.5-530000112.5E185 Y187E185-T189 PolarHBondContact O-OG1 3.47Å; Y187-T189 PolarHBondContact O-N 3.26Å
190T58.1Low65.4Low117 Ų117111.4 Ų111.472%0.71861%0.609SS**Hα-helixtrans-82.9-19.3-178.826.10000114.2Y187Y187-T190 PolarHBondContact O-N 3.26Å; Y187-T190 PolarHBondContact O-OG1 3.22Å
191T55.3Low62.7Low115 Ų115120.7 Ų120.771%0.70664%0.638SS**SBendtrans-98.4-8-176.140.90000114.8Y187 R193Y187-T191 PolarHBondContact O-OG1 3.06Å; Y187-T191 VanDerWaalsContact O-OG1 3.1Å; T191-R193 VanDerWaalsContact C-N 3.32Å; T191-R193 PolarHBondContact O-N 3.25Å
192K50.7Low60.3Low180 Ų180124.3 Ų124.378%0.78367%0.665SS**  trans-80.878.2174.7-75-171.1177.9-1790111.8
193R46.4Very low57.7Low226 Ų226125.5 Ų125.585%0.85369%0.686SS**  trans-56.2134.5157.7-165.1176.9-172-162.42.6108.5T191 S195T191-R193 VanDerWaalsContact C-N 3.32Å; T191-R193 PolarHBondContact O-N 3.25Å; R193-S195 PolarHBondContact O-N 3.28Å
194P47Very low55.9Low126 Ų126128.4 Ų128.482%0.81871%0.709SS**  trans-70.1106.3-173.725.5-29.9000109.9
195S48.9Very low54.2Low113 Ų113128.6 Ų128.679%0.7972%0.715SS**  trans-91.9113.5159.349.30000108.3R193R193-S195 PolarHBondContact O-N 3.28Å
196T48.1Very low52.1Low131 Ų131129.9 Ų129.980%0.80473%0.732SS**  trans-54.4132.6161.132.20000109.9
197T47.8Very low50.4Low123 Ų123135.5 Ų135.576%0.75577%0.765SS**  170.7105.9125.3-61.80000110.9
198T45.8Very low49Very low126 Ų126137.5 Ų137.577%0.77378%0.78SS**  trans12.1115.4137.3-25.90000119.8
199T46.9Very low48Very low145 Ų145144.4 Ų144.489%0.8980%0.8SS**  trans-153135.7131.1-35.70000112
200K47.3Very low47.2Very low189 Ų189144.6 Ų144.682%0.82280%0.803SS**  trans-67.1130.9179.5-90.7174174.3175.40112.9
201R41.1Very low46.4Very low227 Ų227142.4 Ų142.486%0.85780%0.804SS**  78.8161.8101.4-119.7-156.9-176.4-157.80.7115.1
202P44.3Very low46Very low114 Ų114142.2 Ų142.274%0.7480%0.802SS**  cis-128.2165.6-33.824.7-4.1000113.6
203G37.3Very low45.6Very low76 Ų76138.4 Ų138.478%0.78480%0.796SS**  trans144.298.3153.200000114.7
204T47.7Very low45.7Very low146 Ų146136.9 Ų136.990%0.89680%0.795SS**  trans-130.5110165.125.80000109.5
205T49.9Very low45.4Very low123 Ų123139.5 Ų139.576%0.75580%0.797SS**  trans-65.8138.7164.2-520000109.1T207T205-T207 PolarHBondContact O-N 3.28Å
206P46.4Very low45.1Very low120 Ų120136.9 Ų136.978%0.77977%0.773SS**  trans-69.4113.4174.9-8.423.4000109.6Q208P206-Q208 PolarHBondContact O-N 2.83Å
207T46.6Very low45.2Very low138 Ų138135.2 Ų135.285%0.84777%0.765SS**PPolyproline II helixtrans-75.7118.8166.7-28.70000108.1T205 K209T205-T207 PolarHBondContact O-N 3.28Å; T207-K209 PolarHBondContact O-N 2.89Å
208Q42Very low45.7Very low184 Ų184137.8 Ų137.886%0.8677%0.765SS**PPolyproline II helixtrans-57129.6172.3-81.8175.1-2300110.1P206P206-Q208 PolarHBondContact O-N 2.83Å
209K49Very low46.2Very low198 Ų198132.3 Ų132.386%0.86173%0.732SS**PPolyproline II helixtrans-61.7132.2165.5-94.2-176.8174.5-177.30108.6T207 G211T207-K209 PolarHBondContact O-N 2.89Å; K209-G211 PolarHBondContact O-N 3.03Å
210P45.3Very low47.1Very low119 Ų119130 Ų13077%0.77371%0.713SS**PPolyproline II helixtrans-56132.8169.4-20.330.7000110V212P210-V212 PolarHBondContact O-N 2.85Å
211G40.7Very low47.8Very low72 Ų72122.6 Ų122.674%0.74268%0.68SS**PPolyproline II helixtrans-60.4125.317500000110.4K209K209-G211 PolarHBondContact O-N 3.03Å
212V47.1Very low48.9Very low110 Ų110116.5 Ų116.567%0.66767%0.67SS**PPolyproline II helixtrans-63.8127.2171.5179.80000107.8P210 K214 I216P210-V212 PolarHBondContact O-N 2.85Å; V212-K214 PolarHBondContact O-N 2.92Å; V212-I216 HydrophobicContact CG1-CD1 4.42Å
213P40.9Very low49.9Very low100 Ų100113.8 Ų113.865%0.64965%0.654SS**PPolyproline II helixtrans-55.9132.3176.8-22.832000110.9Q215P213-Q215 PolarHBondContact O-N 2.87Å
214K49Very low51.1Low194 Ų194112.7 Ų112.784%0.84363%0.63SS**SBendtrans-717.6-173.4-76.6-174.2176.2-178.60115.6V212V212-K214 PolarHBondContact O-N 2.92Å
215Q40.7Very low51.9Low181 Ų181108 Ų10885%0.84660%0.599SS**  trans-141.3101.1172.3-88.3173.7-17.800108.6P213P213-Q215 PolarHBondContact O-N 2.87Å
216I42.6Very low52.6Low58 Ų58104.8 Ų104.830%0.29758%0.581SS.*PPolyproline II helixtrans-88.9126.2167.5-50.1174.9000106Y172 V212 K218Y172-I216 HydrophobicContact CD1-CB 4.08Å; Y172-I216 HydrophobicContact CD1-CG2 3.18Å; Y172-I216 HydrophobicContact CE1-CB 3.73Å; Y172-I216 HydrophobicContact CE1-CD1 4.33Å; Y172-I216 HydrophobicContact CE1-CG2 3.37Å; Y172-I216 HydrophobicContact CE2-CD1 4.41Å; Y172-I216 HydrophobicContact CG-CG2 3.79Å; V212-I216 HydrophobicContact CG1-CD1 4.42Å; I216-K218 PolarHBondContact O-N 2.96Å
217P50.5Low53.5Low97 Ų97103.1 Ų103.163%0.6357%0.568SS**PPolyproline II helixtrans-53.9129.2177.6-22.131000109.8
218K57.9Low54.2Low176 Ų17697 Ų9777%0.76553%0.53SS*.PPolyproline II helixtrans-63.4150.5170-66.7-175.8177.8-173.40108.7I216 I220I216-K218 PolarHBondContact O-N 2.96Å; K218-I220 PolarHBondContact O-N 3.12Å
219P57.7Low55.2Low12 Ų1291.8 Ų91.88%0.07851%0.508CS..PPolyproline II helixtrans-52.5139173.7-21.831.1000111.3W221 I224P219-W221 HydrophobicContact CB-CD2 4.41Å; P219-W221 HydrophobicContact CB-CZ2 4.04Å; P219-W221 HydrophobicContact CG-CZ2 4.03Å; P219-W221 PolarHBondContact O-N 2.75Å; P219-I224 HydrophobicContact CB-CD1 3.79Å
220I66Low56.1Low95 Ų9588.6 Ų88.649%0.48750%0.496SS..  trans-79.679.3173.8-54.3171.1000108.5E173 K218 P222 S223 I224E173-I220 WeakPolarHBondContact OE2-CG1 3.22Å; E173-I220 PolarHBondContact OE2-N 3.09Å; K218-I220 PolarHBondContact O-N 3.12Å; I220-P222 VanDerWaalsContact C-N 3.3Å; I220-S223 PolarHBondContact O-N 2.85Å; I220-I224 PolarHBondContact O-N 3.21Å
221W61.7Low56.9Low35 Ų3585.7 Ų85.713%0.13347%0.47CS..Hα-helixtrans-49.1-40.3-178.1-71.9110.9000115.1P219 S223 I224 I225 T242 Q243 T244P219-W221 HydrophobicContact CB-CD2 4.41Å; P219-W221 HydrophobicContact CB-CZ2 4.04Å; P219-W221 HydrophobicContact CG-CZ2 4.03Å; P219-W221 PolarHBondContact O-N 2.75Å; W221-S223 VanDerWaalsContact C-N 3.3Å; W221-S223 PolarHBondContact O-N 3.18Å; W221-I224 HydrophobicContact CE3-CB 4.39Å; W221-I224 HydrophobicContact CE3-CD1 4.29Å; W221-I224 HydrophobicContact CE3-CG2 4.3Å; W221-I224 HydrophobicContact CZ3-CD1 4.42Å; W221-I224 HydrophobicContact CZ3-CG2 4.17Å; W221-I224 PolarHBondContact O-N 2.88Å; W221-I225 HydrophobicContact CB-CD1 4.28Å; W221-I225 WeakPolarHBondContact O-CB 3.43Å; W221-I225 VanDerWaalsContact O-CD1 3.31Å; W221-I225 WeakPolarHBondContact O-CD1 3.27Å; W221-I225 WeakPolarHBondContact O-CG1 3.01Å; W221-I225 PolarHBondContact O-N 3.21Å; W221-T242 VanDerWaalsContact CZ3-O 3.28Å; W221-T242 WeakPolarHBondContact CZ3-O 3.2Å; W221-Q243 HydrophobicContact CB-CG 4.39Å; W221-Q243 HydrophobicContact CD2-CB 4.25Å; W221-Q243 HydrophobicContact CG-CB 3.97Å; W221-Q243 HydrophobicContact CG-CG 4.32Å; W221-Q243 WeakPolarHBondContact CZ2-O 3.26Å; W221-Q243 PolarHBondContact NE1-O 2.74Å; W221-T244 VanDerWaalsContact CH2-N 3.28Å; W221-T244 VanDerWaalsContact CH2-O 3.26Å; W221-T244 WeakPolarHBondContact CH2-O 3.16Å; W221-T244 VanDerWaalsContact CZ2-N 3.35Å
222P64.5Low57.9Low98 Ų9882.5 Ų82.564%0.63644%0.437SS*.Hα-helixtrans-57.8-39.4177-27.236.4000114.1I220 S226I220-P222 VanDerWaalsContact C-N 3.3Å; P222-S226 PolarHBondContact O-N 3.01Å
223S65.2Low58.8Low58 Ų5882.7 Ų82.741%0.40644%0.438SS..Hα-helixtrans-71.4-41.6178.1-1710000111.3I220 W221 I225 S226 T227I220-S223 PolarHBondContact O-N 2.85Å; W221-S223 VanDerWaalsContact C-N 3.3Å; W221-S223 PolarHBondContact O-N 3.18Å; S223-I225 VanDerWaalsContact C-N 3.32Å; S223-I225 PolarHBondContact O-N 3.35Å; S223-S226 PolarHBondContact O-N 3.4Å; S223-S226 PolarHBondContact O-OG 3.04Å; S223-T227 PolarHBondContact O-N 3.02Å; S223-T227 PolarHBondContact O-OG1 2.04Å; S223-T227 VanDerWaalsContact O-OG1 3.08Å
224I61.9Low60.3Low53 Ų5382.2 Ų82.227%0.27244%0.437SS..Hα-helixtrans-63.3-41.8178.1-63.8168.7000110.4P219 I220 W221 W228 I246P219-I224 HydrophobicContact CB-CD1 3.79Å; I220-I224 PolarHBondContact O-N 3.21Å; W221-I224 HydrophobicContact CE3-CB 4.39Å; W221-I224 HydrophobicContact CE3-CD1 4.29Å; W221-I224 HydrophobicContact CE3-CG2 4.3Å; W221-I224 HydrophobicContact CZ3-CD1 4.42Å; W221-I224 HydrophobicContact CZ3-CG2 4.17Å; W221-I224 PolarHBondContact O-N 2.88Å; I224-W228 WeakPolarHBondContact O-CB 3.47Å; I224-W228 PolarHBondContact O-N 3.22Å; I224-I246 HydrophobicContact CG2-CD1 4.15Å; I224-I246 HydrophobicContact CG2-CG1 4.43Å
225I63.8Low61Low48 Ų4876.7 Ų76.725%0.24642%0.417CS..Hα-helixtrans-62.9-45.1175.7-67161.3000110.8W221 S223 W228 N229 V241W221-I225 HydrophobicContact CB-CD1 4.28Å; W221-I225 WeakPolarHBondContact O-CB 3.43Å; W221-I225 VanDerWaalsContact O-CD1 3.31Å; W221-I225 WeakPolarHBondContact O-CD1 3.27Å; W221-I225 WeakPolarHBondContact O-CG1 3.01Å; W221-I225 PolarHBondContact O-N 3.21Å; S223-I225 VanDerWaalsContact C-N 3.32Å; S223-I225 PolarHBondContact O-N 3.35Å; I225-W228 PolarHBondContact O-N 3.44Å; I225-N229 WeakPolarHBondContact CG2-ND2 3.4Å; I225-N229 WeakPolarHBondContact O-CB 3.41Å; I225-N229 PolarHBondContact O-N 3.38Å; I225-N229 PolarHBondContact O-ND2 3.43Å; I225-V241 HydrophobicContact CB-CB 4.35Å; I225-V241 HydrophobicContact CB-CG1 4.15Å; I225-V241 HydrophobicContact CG1-CB 3.79Å; I225-V241 HydrophobicContact CG1-CG1 3.38Å; I225-V241 HydrophobicContact CG2-CB 4.27Å
226S64.1Low62Low54 Ų5476.5 Ų76.538%0.37842%0.418SS..Hα-helixtrans-64.9-46.9-179.192.70000111.7P222 S223 W228 N229 E230P222-S226 PolarHBondContact O-N 3.01Å; S223-S226 PolarHBondContact O-N 3.4Å; S223-S226 PolarHBondContact O-OG 3.04Å; S226-W228 VanDerWaalsContact C-N 3.31Å; S226-W228 PolarHBondContact O-N 3.26Å; S226-N229 PolarHBondContact O-N 3.28Å; S226-E230 WeakPolarHBondContact O-CG 3.41Å; S226-E230 PolarHBondContact O-N 3.08Å
227T65.9Low62.5Low85 Ų8575.7 Ų75.752%0.52141%0.414SS..Hα-helixtrans-61.7-40.4178.4-55.80000111.6S223 Y231S223-T227 PolarHBondContact O-N 3.02Å; S223-T227 PolarHBondContact O-OG1 2.04Å; S223-T227 VanDerWaalsContact O-OG1 3.08Å; T227-Y231 PolarHBondContact O-N 3.48Å; T227-Y231 VanDerWaalsContact O-N 3.09Å
228W61.6Low62.7Low11 Ų1177.2 Ų77.24%0.04241%0.413CS..Hα-helixtrans-68.8-41.8175.7-176.979.9000112.4I224 I225 S226 E230 Y231 A232 I237 G239 V241 I246 C247I224-W228 WeakPolarHBondContact O-CB 3.47Å; I224-W228 PolarHBondContact O-N 3.22Å; I225-W228 PolarHBondContact O-N 3.44Å; S226-W228 VanDerWaalsContact C-N 3.31Å; S226-W228 PolarHBondContact O-N 3.26Å; W228-E230 VanDerWaalsContact C-N 3.27Å; W228-E230 PolarHBondContact O-N 3.1Å; W228-Y231 CarbonylContact O-C 3.59Å; W228-Y231 PolarHBondContact O-N 3.31Å; W228-Y231 VanDerWaalsContact O-N 3.12Å; W228-A232 HydrophobicContact CD2-CB 3.95Å; W228-A232 HydrophobicContact CE3-CB 3.78Å; W228-A232 HydrophobicContact CH2-CB 3.49Å; W228-A232 VanDerWaalsContact CH2-CB 3.49Å; W228-A232 HydrophobicContact CZ2-CB 3.65Å; W228-A232 HydrophobicContact CZ3-CB 3.57Å; W228-A232 VanDerWaalsContact O-CB 3.27Å; W228-A232 WeakPolarHBondContact O-CB 3.01Å; W228-A232 PolarHBondContact O-N 3.04Å; W228-I237 HydrophobicContact CZ2-CG2 4.35Å; W228-G239 WeakPolarHBondContact CH2-O 3.4Å; W228-V241 HydrophobicContact CB-CG2 3.86Å; W228-V241 HydrophobicContact CD2-CG2 3.26Å; W228-V241 HydrophobicContact CE3-CB 4.41Å; W228-V241 HydrophobicContact CE3-CG2 2.92Å; W228-V241 HydrophobicContact CG-CG2 3.69Å; W228-V241 HydrophobicContact CH2-CG2 4.43Å; W228-V241 HydrophobicContact CZ3-CG2 3.59Å; W228-I246 HydrophobicContact CB-CD1 3.9Å; W228-I246 HydrophobicContact CB-CG1 3.94Å; W228-I246 HydrophobicContact CD2-CG2 4.28Å; W228-I246 HydrophobicContact CG-CB 4.41Å; W228-I246 HydrophobicContact CG-CD1 4.01Å; W228-I246 HydrophobicContact CG-CG1 3.78Å; W228-I246 HydrophobicContact CG-CG2 3.84Å; W228-C247 WeakPolarHBondContact CZ2-O 3.49Å
229N63.8Low62.4Low73 Ų7370 Ų7039%0.3939%0.388SS..Hα-helixtrans-60.3-39.3178.3-75.3-23.7000111.3I225 S226 T233I225-N229 WeakPolarHBondContact CG2-ND2 3.4Å; I225-N229 WeakPolarHBondContact O-CB 3.41Å; I225-N229 PolarHBondContact O-N 3.38Å; I225-N229 PolarHBondContact O-ND2 3.43Å; S226-N229 PolarHBondContact O-N 3.28Å; N229-T233 VanDerWaalsContact O-CB 3.24Å; N229-T233 WeakPolarHBondContact O-CB 3.43Å; N229-T233 PolarHBondContact O-N 3Å; N229-T233 PolarHBondContact O-OG1 2.84Å
230E67.8Low62.1Low132 Ų13272.3 Ų72.362%0.61740%0.399SS*.Hα-helixtrans-61.7-46.6172.4-72.8171.9-165.900112S226 W228 S234S226-E230 WeakPolarHBondContact O-CG 3.41Å; S226-E230 PolarHBondContact O-N 3.08Å; W228-E230 VanDerWaalsContact C-N 3.27Å; W228-E230 PolarHBondContact O-N 3.1Å; E230-S234 WeakPolarHBondContact O-CB 3.34Å; E230-S234 PolarHBondContact O-N 3.31Å; E230-S234 PolarHBondContact O-OG 3.49Å
231Y60.9Low61.4Low57 Ų5768.9 Ų68.922%0.22438%0.383CS..Hα-helixtrans-63.3-45.7176.4-178.6-97000112.6S126 T227 W228 T233 S234 N235 I237S126-Y231 VanDerWaalsContact O-CE2 3.27Å; S126-Y231 WeakPolarHBondContact O-CE2 3.35Å; T227-Y231 PolarHBondContact O-N 3.48Å; T227-Y231 VanDerWaalsContact O-N 3.09Å; W228-Y231 CarbonylContact O-C 3.59Å; W228-Y231 PolarHBondContact O-N 3.31Å; W228-Y231 VanDerWaalsContact O-N 3.12Å; Y231-T233 PolarHBondContact O-N 3.3Å; Y231-S234 WeakPolarHBondContact CA-OG 3.43Å; Y231-S234 PolarHBondContact O-N 3.14Å; Y231-S234 PolarHBondContact O-OG 3.3Å; Y231-N235 WeakPolarHBondContact CD2-ND2 3.31Å; Y231-N235 WeakPolarHBondContact CE2-ND2 3.1Å; Y231-N235 WeakPolarHBondContact O-CB 3.24Å; Y231-N235 PolarHBondContact O-N 3.02Å; Y231-N235 PolarHBondContact O-ND2 2.92Å; Y231-I237 HydrophobicContact CD1-CD1 4.1Å; Y231-I237 HydrophobicContact CE1-CD1 3.5Å; Y231-I237 VanDerWaalsContact CE1-CD1 3.5Å
232A61.3Low60.8Low5 Ų568.6 Ų68.64%0.04139%0.385CS..Hα-helixtrans-64.6-42.5-179.100000111.4W228 N235 M236 I237W228-A232 HydrophobicContact CD2-CB 3.95Å; W228-A232 HydrophobicContact CE3-CB 3.78Å; W228-A232 HydrophobicContact CH2-CB 3.49Å; W228-A232 VanDerWaalsContact CH2-CB 3.49Å; W228-A232 HydrophobicContact CZ2-CB 3.65Å; W228-A232 HydrophobicContact CZ3-CB 3.57Å; W228-A232 VanDerWaalsContact O-CB 3.27Å; W228-A232 WeakPolarHBondContact O-CB 3.01Å; W228-A232 PolarHBondContact O-N 3.04Å; A232-N235 PolarHBondContact O-N 3.35Å; A232-M236 PolarHBondContact O-N 3.34Å; A232-I237 HydrophobicContact CB-CB 4.32Å; A232-I237 PolarHBondContact O-N 3.5Å
233T67.4Low59.9Low115 Ų11569.9 Ų69.971%0.70638%0.382SS*.Hα-helixtrans-62-47.1175-57.90000111.3N229 Y231 N235 M236N229-T233 VanDerWaalsContact O-CB 3.24Å; N229-T233 WeakPolarHBondContact O-CB 3.43Å; N229-T233 PolarHBondContact O-N 3Å; N229-T233 PolarHBondContact O-OG1 2.84Å; Y231-T233 PolarHBondContact O-N 3.3Å; T233-N235 VanDerWaalsContact C-N 3.28Å; T233-N235 PolarHBondContact O-N 3.39Å; T233-M236 PolarHBondContact O-N 2.99Å
234S72.9Confident58.9Low89 Ų8967.7 Ų67.762%0.62237%0.366SS*.Hα-helixtrans-68-23.8-179.253.30000114E230 Y231E230-S234 WeakPolarHBondContact O-CB 3.34Å; E230-S234 PolarHBondContact O-N 3.31Å; E230-S234 PolarHBondContact O-OG 3.49Å; Y231-S234 WeakPolarHBondContact CA-OG 3.43Å; Y231-S234 PolarHBondContact O-N 3.14Å; Y231-S234 PolarHBondContact O-OG 3.3Å
235N62.4Low58.1Low78 Ų7865.5 Ų65.542%0.41736%0.356SS..THydrogen-bonded Turntrans-109.59.1-178.1-66.8-85.1000113.8Y231 A232 T233 I237Y231-N235 WeakPolarHBondContact CD2-ND2 3.31Å; Y231-N235 WeakPolarHBondContact CE2-ND2 3.1Å; Y231-N235 WeakPolarHBondContact O-CB 3.24Å; Y231-N235 PolarHBondContact O-N 3.02Å; Y231-N235 PolarHBondContact O-ND2 2.92Å; A232-N235 PolarHBondContact O-N 3.35Å; T233-N235 VanDerWaalsContact C-N 3.28Å; T233-N235 PolarHBondContact O-N 3.39Å; N235-I237 HydrophobicContact CB-CD1 3.66Å; N235-I237 HydrophobicContact CB-CG1 3.83Å; N235-I237 PolarHBondContact O-N 3.03Å; N235-I237 VanDerWaalsContact O-N 3.14Å
236M61.8Low57.3Low178 Ų17864.5 Ų64.588%0.87735%0.351SS*.THydrogen-bonded Turntrans52.232.2-175.6-61.2-175.6-77.500113.4A232 T233A232-M236 PolarHBondContact O-N 3.34Å; T233-M236 PolarHBondContact O-N 2.99Å
237I54.1Low56.4Low41 Ų4162 Ų6221%0.2133%0.334CS..  trans-85.7121.2177.8-64.3169.2000107.5W228 Y231 A232 N235 V248W228-I237 HydrophobicContact CZ2-CG2 4.35Å; Y231-I237 HydrophobicContact CD1-CD1 4.1Å; Y231-I237 HydrophobicContact CE1-CD1 3.5Å; Y231-I237 VanDerWaalsContact CE1-CD1 3.5Å; A232-I237 HydrophobicContact CB-CB 4.32Å; A232-I237 PolarHBondContact O-N 3.5Å; N235-I237 HydrophobicContact CB-CD1 3.66Å; N235-I237 HydrophobicContact CB-CG1 3.83Å; N235-I237 PolarHBondContact O-N 3.03Å; N235-I237 VanDerWaalsContact O-N 3.14Å; I237-V248 HydrophobicContact CG2-CB 4.05Å; I237-V248 HydrophobicContact CG2-CG1 3.36Å; I237-V248 HydrophobicContact CG2-CG2 4.07Å
238Q53.6Low55.2Low129 Ų12961 Ų6160%0.60333%0.327SS*.  trans-79.7145.9165.1-67-164-7.800108.8K249Q238-K249 HydrophobicContact CB-CB 4Å; Q238-K249 HydrophobicContact CB-CD 3.71Å; Q238-K249 HydrophobicContact CB-CG 4.02Å; Q238-K249 WeakPolarHBondContact O-CA 3.4Å; Q238-K249 WeakPolarHBondContact O-CB 3.36Å; Q238-K249 WeakPolarHBondContact O-CG 3.44Å; Q238-K249 PolarHBondContact O-N 3.31Å
239G51.4Low54.3Low24 Ų2467 Ų6725%0.24735%0.353CS..EExtended strand (participates in β ladder)trans177.1169.4-179.200000111.5W228 C247W228-G239 WeakPolarHBondContact CH2-O 3.4Å; G239-C247 CarbonylContact C-O 3.53Å; G239-C247 WeakPolarHBondContact CA-O 3.42Å
240I52.4Low53.8Low60 Ų6066.8 Ų66.831%0.30835%0.352SS..EExtended strand (participates in β ladder)trans-123.2129.9179.2-62.9169.8000106.7F80 T242 C247F80-I240 WeakPolarHBondContact O-CD1 3.43Å; I240-T242 HydrophobicContact CG2-CG2 3.91Å; I240-C247 PolarHBondContact N-O 2.95Å; I240-C247 WeakPolarHBondContact O-CB 3.3Å; I240-C247 PolarHBondContact O-N 3.27Å; I240-C247 VanDerWaalsContact O-N 3.12Å; I240-C247 PolarHBondContact O-SG 2.67Å; I240-C247 VanDerWaalsContact O-SG 3.41Å
241V50.2Low53.1Low24 Ų2463.3 Ų63.315%0.14534%0.338CS..EExtended strand (participates in β ladder)trans-101.7133.5167.2-161.20000108.3I225 W228 I246I225-V241 HydrophobicContact CB-CB 4.35Å; I225-V241 HydrophobicContact CB-CG1 4.15Å; I225-V241 HydrophobicContact CG1-CB 3.79Å; I225-V241 HydrophobicContact CG1-CG1 3.38Å; I225-V241 HydrophobicContact CG2-CB 4.27Å; W228-V241 HydrophobicContact CB-CG2 3.86Å; W228-V241 HydrophobicContact CD2-CG2 3.26Å; W228-V241 HydrophobicContact CE3-CB 4.41Å; W228-V241 HydrophobicContact CE3-CG2 2.92Å; W228-V241 HydrophobicContact CG-CG2 3.69Å; W228-V241 HydrophobicContact CH2-CG2 4.43Å; W228-V241 HydrophobicContact CZ3-CG2 3.59Å; V241-I246 HydrophobicContact CG1-CG1 4.13Å
242T49.2Very low52.6Low28 Ų2863.7 Ų63.717%0.17234%0.344CS..  trans-124.5177.4175.358.10000109.5H82 W221 I240 T244 C245H82-T242 HydrophobicContact CB-CG2 4.37Å; H82-T242 VanDerWaalsContact CB-OG1 3.23Å; H82-T242 WeakPolarHBondContact CB-OG1 3.33Å; H82-T242 PolarHBondContact CD2-OG1 2.75Å; H82-T242 VanDerWaalsContact CG-OG1 3.3Å; W221-T242 VanDerWaalsContact CZ3-O 3.28Å; W221-T242 WeakPolarHBondContact CZ3-O 3.2Å; I240-T242 HydrophobicContact CG2-CG2 3.91Å; T242-T244 PolarHBondContact O-N 2.9Å; T242-T244 PolarHBondContact OG1-OG1 2.87Å; T242-C245 PolarHBondContact N-O 3.42Å; T242-C245 PolarHBondContact OG1-O 3.38Å
243Q47.2Very low52.1Low126 Ų12667.1 Ų67.159%0.58936%0.362SS*.SBendtrans-70.523.7177.2-60-173.320.900114W221W221-Q243 HydrophobicContact CB-CG 4.39Å; W221-Q243 HydrophobicContact CD2-CB 4.25Å; W221-Q243 HydrophobicContact CG-CB 3.97Å; W221-Q243 HydrophobicContact CG-CG 4.32Å; W221-Q243 WeakPolarHBondContact CZ2-O 3.26Å; W221-Q243 PolarHBondContact NE1-O 2.74Å
244T42.7Very low51.2Low11 Ų1164.1 Ų64.17%0.06734%0.34CS..SBendtrans-148.3-28-171.226.70000113.6H82 W221 T242H82-T244 WeakPolarHBondContact CB-OG1 3.46Å; W221-T244 VanDerWaalsContact CH2-N 3.28Å; W221-T244 VanDerWaalsContact CH2-O 3.26Å; W221-T244 WeakPolarHBondContact CH2-O 3.16Å; W221-T244 VanDerWaalsContact CZ2-N 3.35Å; T242-T244 PolarHBondContact O-N 2.9Å; T242-T244 PolarHBondContact OG1-OG1 2.87Å
245C46.2Very low49.7Very low8 Ų862.5 Ų62.55%0.05432%0.321CS..  trans-174.7174.2165.9141.70000113.2H82 H131 T242H82-C245 WeakPolarHBondContact CE1-CB 3.47Å; H82-C245 VanDerWaalsContact CE1-SG 3.51Å; H82-C245 WeakPolarHBondContact NE2-CB 3.29Å; H82-C245 PolarHBondContact NE2-SG 2.94Å; H131-C245 PolarHBondContact NE2-SG 2.84Å; T242-C245 PolarHBondContact N-O 3.42Å; T242-C245 PolarHBondContact OG1-O 3.38Å
246I45.6Very low48.8Very low27 Ų2761.4 Ų61.414%0.13832%0.315CS..EExtended strand (participates in β ladder)trans-91.7124.6175.9-76.3163.9000110.2V128 H131 I224 W228 V241V128-I246 HydrophobicContact CB-CG2 4.21Å; V128-I246 HydrophobicContact CG1-CB 3.99Å; V128-I246 HydrophobicContact CG1-CG2 3.57Å; V128-I246 HydrophobicContact CG2-CG2 3.52Å; H131-I246 PolarHBondContact CE1-O 3.03Å; I224-I246 HydrophobicContact CG2-CD1 4.15Å; I224-I246 HydrophobicContact CG2-CG1 4.43Å; W228-I246 HydrophobicContact CB-CD1 3.9Å; W228-I246 HydrophobicContact CB-CG1 3.94Å; W228-I246 HydrophobicContact CD2-CG2 4.28Å; W228-I246 HydrophobicContact CG-CB 4.41Å; W228-I246 HydrophobicContact CG-CD1 4.01Å; W228-I246 HydrophobicContact CG-CG1 3.78Å; W228-I246 HydrophobicContact CG-CG2 3.84Å; V241-I246 HydrophobicContact CG1-CG1 4.13Å
247C46.6Very low47.8Very low2 Ų252.4 Ų52.41%0.01427%0.271CS..EExtended strand (participates in β ladder)trans-113118.4178.2-49.90000110.3F80 H82 W228 G239 I240F80-C247 HydrophobicContact CD1-CB 3.48Å; F80-C247 VanDerWaalsContact CD1-CB 3.48Å; F80-C247 VanDerWaalsContact CD1-SG 3.57Å; F80-C247 HydrophobicContact CE1-CB 3.15Å; F80-C247 WeakPolarHBondContact CE1-SG 3.15Å; F80-C247 HydrophobicContact CG-CB 4.48Å; F80-C247 HydrophobicContact CZ-CB 3.82Å; H82-C247 PolarHBondContact CD2-SG 3.45Å; H82-C247 PolarHBondContact NE2-SG 3.44Å; W228-C247 WeakPolarHBondContact CZ2-O 3.49Å; G239-C247 CarbonylContact C-O 3.53Å; G239-C247 WeakPolarHBondContact CA-O 3.42Å; I240-C247 PolarHBondContact N-O 2.95Å; I240-C247 WeakPolarHBondContact O-CB 3.3Å; I240-C247 PolarHBondContact O-N 3.27Å; I240-C247 VanDerWaalsContact O-N 3.12Å; I240-C247 PolarHBondContact O-SG 2.67Å; I240-C247 VanDerWaalsContact O-SG 3.41Å
248V40.4Very low47.3Very low62 Ų6253.3 Ų53.338%0.37628%0.276SS..EExtended strand (participates in β ladder)trans-91.6127.7169.8176.40000107.8V128 I237V128-V248 HydrophobicContact CG2-CG2 3.62Å; I237-V248 HydrophobicContact CG2-CB 4.05Å; I237-V248 HydrophobicContact CG2-CG1 3.36Å; I237-V248 HydrophobicContact CG2-CG2 4.07Å
249K42.2Very low46.7Very low139 Ų13946.5 Ų46.560%0.60425%0.247SC*.  trans-73.30167.6-71.6-160.3-175.2171.30111.5Y158 Q238Y158-K249 WeakPolarHBondContact CE1-OXT 3.24Å; Y158-K249 VanDerWaalsContact OH-CB 3.3Å; Y158-K249 WeakPolarHBondContact OH-CB 3.19Å; Y158-K249 WeakPolarHBondContact OH-CD 3.44Å; Y158-K249 WeakPolarHBondContact OH-CG 3.27Å; Q238-K249 HydrophobicContact CB-CB 4Å; Q238-K249 HydrophobicContact CB-CD 3.71Å; Q238-K249 HydrophobicContact CB-CG 4.02Å; Q238-K249 WeakPolarHBondContact O-CA 3.4Å; Q238-K249 WeakPolarHBondContact O-CB 3.36Å; Q238-K249 WeakPolarHBondContact O-CG 3.44Å; Q238-K249 PolarHBondContact O-N 3.31Å

Retrieved 249 of 249 residues in 106.1 ms (Link to these results)

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