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N-alpha-acetyltransferase 20

Catalytic subunit of the NatB complex which catalyzes acetylation of the N-terminal methionine residues of peptides beginning with Met-Asp, Met-Glu, Met-Asn and Met-Gln. Proteins with cell cycle functions are overrepresented in the pool of NatB substrates. Required for maintaining the structure and function of actomyosin fibers and for proper cellular migration.

AlphaFold DB , UniProt , Accession G4V8W8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 210 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
1M75.7Confident91.7Very high197 Ų19763.5 Ų63.597%0.9735%0.354SS*.  0124.40-170.117381.800107.6P49M1-P49 VanDerWaalsContact O-CB 3.22Å; M1-P49 WeakPolarHBondContact O-CB 3.35Å; M1-P49 WeakPolarHBondContact O-CD 3.5Å; M1-P49 WeakPolarHBondContact O-CG 3.49Å
2V88.1Confident91.7Very high33 Ų3359.2 Ų59.220%0.233%0.329CS..PPolyproline II helixtrans-81.9141.2176169.70000109.2L46 M88 L120V2-L46 HydrophobicContact CG1-CB 4.09Å; V2-L46 HydrophobicContact CG1-CD2 3.74Å; V2-M88 HydrophobicContact CB-SD 4.36Å; V2-M88 HydrophobicContact CG1-SD 3.91Å; V2-M88 HydrophobicContact CG2-CE 3.59Å; V2-M88 HydrophobicContact CG2-SD 3.6Å; V2-L120 HydrophobicContact CB-CD2 4.12Å; V2-L120 HydrophobicContact CG1-CD2 4.08Å; V2-L120 HydrophobicContact CG2-CD2 3.83Å
3T91.2Very high91.4Very high60 Ų6065.5 Ų65.537%0.36836%0.361SS..EExtended strand (participates in β ladder)trans-93.2121.9173.9-57.50000108.7R5 E47T3-R5 HydrophobicContact CG2-CB 4.42Å; T3-E47 PolarHBondContact N-O 3.33Å; T3-E47 VanDerWaalsContact N-O 3.12Å; T3-E47 PolarHBondContact O-N 2.73Å
4V94.2Very high91.1Very high34 Ų3469.1 Ų69.121%0.20637%0.371CS..EExtended strand (participates in β ladder)trans-89.6125.4163.3-178.60000107R44 L46 Q123 E127V4-R44 HydrophobicContact CG1-CB 4.38Å; V4-L46 HydrophobicContact CG2-CD2 3.66Å; V4-Q123 HydrophobicContact CG2-CG 3.88Å; V4-E127 HydrophobicContact CG1-CG 4.23Å
5R94.8Very high90.8Very high47 Ų4767.1 Ų67.118%0.17736%0.358CS..EExtended strand (participates in β ladder)trans-136.8163.2177.561.2167.6177.872.1-2.3111T3 F7 D11 A45 E47T3-R5 HydrophobicContact CG2-CB 4.42Å; R5-F7 PolarHBondContact O-N 3.16Å; R5-D11 IonicContact CZ-OD1 3.89Å; R5-D11 IonicContact CZ-OD2 3.45Å; R5-D11 IonicContact NH1-OD1 3.93Å; R5-D11 PolarHBondContact NH1-OD1 2.85Å; R5-D11 IonicContact NH1-OD2 3.34Å; R5-D11 PolarHBondContact NH1-OD2 2.98Å; R5-D11 IonicContact NH2-OD1 2.72Å; R5-D11 PolarHBondContact NH2-OD1 2.76Å; R5-D11 IonicContact NH2-OD2 3.15Å; R5-A45 HydrophobicContact CG-CB 4.28Å; R5-A45 PolarHBondContact N-O 3.42Å; R5-A45 PolarHBondContact O-N 3.27Å; R5-E47 IonicContact CZ-OE1 3.85Å; R5-E47 IonicContact NE-OE1 3.63Å; R5-E47 PolarHBondContact NE-OE1 2.84Å; R5-E47 IonicContact NE-OE2 2.89Å; R5-E47 IonicContact NH2-OE1 3.19Å; R5-E47 PolarHBondContact NH2-OE1 3.38Å
6P96.5Very high90.5Very high79 Ų7965.3 Ų65.351%0.51336%0.36SS..EExtended strand (participates in β ladder)trans-53.6140.6167.5-24.434.4000111.4
7F95.6Very high90.2Very high7 Ų763.1 Ų63.13%0.03135%0.348CS..  trans-70.9140.9170.3-169-88.6000109.7R5 D11 L12 L36 M43 A45 Y90R5-F7 PolarHBondContact O-N 3.16Å; F7-D11 HydrophobicContact CD2-CB 4.03Å; F7-D11 HydrophobicContact CE1-CB 4.12Å; F7-D11 HydrophobicContact CE2-CB 3.58Å; F7-D11 HydrophobicContact CG-CB 4.47Å; F7-D11 HydrophobicContact CZ-CB 3.63Å; F7-L12 HydrophobicContact CE1-CD2 3.91Å; F7-L12 HydrophobicContact CE1-CG 3.93Å; F7-L12 HydrophobicContact CZ-CD2 3.69Å; F7-L12 HydrophobicContact CZ-CG 4Å; F7-L36 VanDerWaalsContact O-CD1 3.31Å; F7-L36 WeakPolarHBondContact O-CD1 3.37Å; F7-M43 HydrophobicContact CB-CB 3.81Å; F7-M43 HydrophobicContact CD1-CE 3.99Å; F7-M43 HydrophobicContact CE1-CE 4.41Å; F7-M43 HydrophobicContact CG-CE 4.39Å; F7-M43 PolarHBondContact N-O 2.77Å; F7-A45 HydrophobicContact CB-CB 4.49Å; F7-A45 HydrophobicContact CD2-CB 4.11Å; F7-Y90 HydrophobicContact CD2-CG 4.45Å; F7-Y90 HydrophobicContact CE2-CD2 4.41Å; F7-Y90 HydrophobicContact CE2-CG 4.03Å
8T94.8Very high90.2Very high60 Ų6059.6 Ų59.637%0.36833%0.328SS..  trans-120.9156.4179.169.70000109.9L10 D11T8-L10 PolarHBondContact O-N 3.01Å; T8-L10 VanDerWaalsContact O-N 3.13Å; T8-D11 PolarHBondContact N-OD2 2.87Å; T8-D11 VanDerWaalsContact O-CB 3.31Å; T8-D11 WeakPolarHBondContact O-CB 3.32Å; T8-D11 PolarHBondContact O-N 2.75Å; T8-D11 PolarHBondContact OG1-OD2 2.92Å
9C92.7Very high90.1Very high69 Ų6957.7 Ų57.747%0.46632%0.318SS..G310 helixtrans-58.4-28.4177.257.40000113D11 L12 L33 L36C9-D11 VanDerWaalsContact C-N 3.25Å; C9-D11 PolarHBondContact O-N 2.91Å; C9-L12 WeakPolarHBondContact O-CB 3.05Å; C9-L12 PolarHBondContact O-N 2.82Å; C9-L33 HydrophobicContact CB-CD2 3.86Å; C9-L36 HydrophobicContact CB-CD2 4.24Å
10L92Very high90Very high111 Ų11162.4 Ų62.458%0.58134%0.341SS*.G310 helixtrans-71.2-18.7177.5-63.4178.7000113.2T8 L12 L13T8-L10 PolarHBondContact O-N 3.01Å; T8-L10 VanDerWaalsContact O-N 3.13Å; L10-L12 PolarHBondContact O-N 2.92Å; L10-L13 HydrophobicContact CD2-CD1 4.15Å; L10-L13 WeakPolarHBondContact O-CB 3.35Å; L10-L13 PolarHBondContact O-N 2.77Å; L10-L13 VanDerWaalsContact O-N 3.15Å
11D93.2Very high89.8Confident2 Ų260.5 Ų60.51%0.01133%0.331CS..G310 helixtrans-67-24.9175.2-66.2-50.6000111.9R5 F7 T8 C9 L13 K14 F15 L87R5-D11 IonicContact CZ-OD1 3.89Å; R5-D11 IonicContact CZ-OD2 3.45Å; R5-D11 IonicContact NH1-OD1 3.93Å; R5-D11 PolarHBondContact NH1-OD1 2.85Å; R5-D11 IonicContact NH1-OD2 3.34Å; R5-D11 PolarHBondContact NH1-OD2 2.98Å; R5-D11 IonicContact NH2-OD1 2.72Å; R5-D11 PolarHBondContact NH2-OD1 2.76Å; R5-D11 IonicContact NH2-OD2 3.15Å; F7-D11 HydrophobicContact CD2-CB 4.03Å; F7-D11 HydrophobicContact CE1-CB 4.12Å; F7-D11 HydrophobicContact CE2-CB 3.58Å; F7-D11 HydrophobicContact CG-CB 4.47Å; F7-D11 HydrophobicContact CZ-CB 3.63Å; T8-D11 PolarHBondContact N-OD2 2.87Å; T8-D11 VanDerWaalsContact O-CB 3.31Å; T8-D11 WeakPolarHBondContact O-CB 3.32Å; T8-D11 PolarHBondContact O-N 2.75Å; T8-D11 PolarHBondContact OG1-OD2 2.92Å; C9-D11 VanDerWaalsContact C-N 3.25Å; C9-D11 PolarHBondContact O-N 2.91Å; D11-L13 PolarHBondContact O-N 3.22Å; D11-K14 PolarHBondContact O-N 3.25Å; D11-F15 PolarHBondContact O-N 3.43Å; D11-F15 VanDerWaalsContact O-N 3.07Å; D11-L87 HydrophobicContact CB-CD2 4.12Å
12L91.2Very high90.3Very high11 Ų1157.6 Ų57.66%0.05832%0.318CS..G310 helixtrans-63.4-18.9173.8-60.4168000112.7F7 C9 L10 K14 F15 I29 Y32 L33F7-L12 HydrophobicContact CE1-CD2 3.91Å; F7-L12 HydrophobicContact CE1-CG 3.93Å; F7-L12 HydrophobicContact CZ-CD2 3.69Å; F7-L12 HydrophobicContact CZ-CG 4Å; C9-L12 WeakPolarHBondContact O-CB 3.05Å; C9-L12 PolarHBondContact O-N 2.82Å; L10-L12 PolarHBondContact O-N 2.92Å; L12-K14 VanDerWaalsContact C-N 3.32Å; L12-F15 HydrophobicContact CD2-CD2 4.12Å; L12-F15 HydrophobicContact CD2-CE2 3.79Å; L12-F15 HydrophobicContact CD2-CZ 4.32Å; L12-F15 WeakPolarHBondContact O-CD1 3.44Å; L12-F15 WeakPolarHBondContact O-CE1 3.28Å; L12-I29 HydrophobicContact CB-CD1 3.76Å; L12-I29 HydrophobicContact CD1-CD1 3.47Å; L12-I29 VanDerWaalsContact CD1-CD1 3.47Å; L12-I29 HydrophobicContact CD1-CG1 4.19Å; L12-I29 HydrophobicContact CD2-CD1 4.49Å; L12-I29 HydrophobicContact CG-CD1 4.07Å; L12-Y32 HydrophobicContact CD2-CD1 3.5Å; L12-Y32 VanDerWaalsContact CD2-CD1 3.5Å; L12-Y32 HydrophobicContact CD2-CD2 3.96Å; L12-Y32 HydrophobicContact CD2-CE1 4.12Å; L12-Y32 HydrophobicContact CD2-CG 3.43Å; L12-Y32 VanDerWaalsContact CD2-CG 3.43Å; L12-L33 HydrophobicContact CD1-CD2 3.95Å; L12-L33 HydrophobicContact CD1-CG 4.32Å
13L88.2Confident90.4Very high141 Ų14160 Ų6074%0.73832%0.324SS*.G310 helixtrans-84.1-9.8174.3-55.8177.2000112.6L10 D11L10-L13 HydrophobicContact CD2-CD1 4.15Å; L10-L13 WeakPolarHBondContact O-CB 3.35Å; L10-L13 PolarHBondContact O-N 2.77Å; L10-L13 VanDerWaalsContact O-N 3.15Å; D11-L13 PolarHBondContact O-N 3.22Å
14K87.4Confident90.3Very high116 Ų11657.7 Ų57.750%0.50431%0.31SS..THydrogen-bonded Turntrans-121.9-12.8-170.5-60.9-179.9-177.3178.10114.1D11 L12 G16 N17 L87D11-K14 PolarHBondContact O-N 3.25Å; L12-K14 VanDerWaalsContact C-N 3.32Å; K14-G16 PolarHBondContact O-N 3.27Å; K14-N17 PolarHBondContact O-OD1 3.06Å; K14-L87 HydrophobicContact CB-CB 4.48Å
15F86.4Confident90Very high39 Ų3958.1 Ų58.117%0.17131%0.31CS..THydrogen-bonded Turntrans-74.91.4-174.174.8-18.3000116.7D11 L12 N17 I18 N19 Y32 L87 Y90D11-F15 PolarHBondContact O-N 3.43Å; D11-F15 VanDerWaalsContact O-N 3.07Å; L12-F15 HydrophobicContact CD2-CD2 4.12Å; L12-F15 HydrophobicContact CD2-CE2 3.79Å; L12-F15 HydrophobicContact CD2-CZ 4.32Å; L12-F15 WeakPolarHBondContact O-CD1 3.44Å; L12-F15 WeakPolarHBondContact O-CE1 3.28Å; F15-N17 VanDerWaalsContact C-N 3.3Å; F15-N17 PolarHBondContact O-N 3.38Å; F15-I18 WeakPolarHBondContact O-CA 3.39Å; F15-I18 WeakPolarHBondContact O-CB 3.18Å; F15-I18 PolarHBondContact O-N 2.1Å; F15-N19 WeakPolarHBondContact CD2-ND2 3.14Å; F15-N19 WeakPolarHBondContact CE2-ND2 3.22Å; F15-N19 PolarHBondContact O-N 2.86Å; F15-Y32 HydrophobicContact CD2-CE1 4.32Å; F15-Y32 AromaticContact CE2-CE1 3.99Å; F15-Y32 HydrophobicContact CE2-CE1 3.99Å; F15-Y32 AromaticContact CE2-CE2 3.86Å; F15-Y32 HydrophobicContact CE2-CE2 3.86Å; F15-Y32 AromaticContact CE2-CZ 3.61Å; F15-L87 HydrophobicContact CB-CD2 3.76Å; F15-Y90 HydrophobicContact CB-CD1 4.47Å; F15-Y90 HydrophobicContact CB-CE1 4.24Å; F15-Y90 HydrophobicContact CD2-CE1 4.11Å
16G85.4Confident89.8Confident39 Ų3960 Ų6040%0.40233%0.327SS..Hα-helixtrans-55.9-42.2-173.800000113K14 I18 N19 L20K14-G16 PolarHBondContact O-N 3.27Å; G16-I18 PolarHBondContact O-N 2.77Å; G16-N19 PolarHBondContact O-N 2.83Å; G16-L20 VanDerWaalsContact O-CG 3.25Å; G16-L20 WeakPolarHBondContact O-CG 3.38Å; G16-L20 PolarHBondContact O-N 3.25Å
17N85.3Confident89.6Confident27 Ų2759.9 Ų59.914%0.14432%0.317CS..Hα-helixtrans-64.1-26.5177.366.4-40.4000113.8K14 F15 R86 E114K14-N17 PolarHBondContact O-OD1 3.06Å; F15-N17 VanDerWaalsContact C-N 3.3Å; F15-N17 PolarHBondContact O-N 3.38Å; N17-R86 PolarHBondContact ND2-NE 2.8Å; N17-R86 PolarHBondContact ND2-NH2 3.02Å; N17-E114 PolarHBondContact ND2-OE1 3.31Å
18I90.8Very high89.5Confident0 Ų063.4 Ų63.40%034%0.342CS..Hα-helixtrans-79.8-44.9177.9-62.6157.8000109.6F15 G16 L20 D21 L87 Y90 A112F15-I18 WeakPolarHBondContact O-CA 3.39Å; F15-I18 WeakPolarHBondContact O-CB 3.18Å; F15-I18 PolarHBondContact O-N 2.1Å; G16-I18 PolarHBondContact O-N 2.77Å; I18-L20 PolarHBondContact O-N 3.45Å; I18-D21 PolarHBondContact O-N 3.46Å; I18-L87 HydrophobicContact CD1-CB 4.15Å; I18-L87 HydrophobicContact CD1-CD2 3.68Å; I18-L87 HydrophobicContact CD1-CG 3.54Å; I18-Y90 HydrophobicContact CB-CD1 4.45Å; I18-Y90 HydrophobicContact CB-CE1 4.22Å; I18-Y90 HydrophobicContact CD1-CD1 4.03Å; I18-Y90 HydrophobicContact CG2-CD1 3.88Å; I18-Y90 HydrophobicContact CG2-CE1 3.62Å; I18-A112 HydrophobicContact CG1-CB 3.8Å
19N88.7Confident89.4Confident24 Ų2465.3 Ų65.313%0.12835%0.349CS..Hα-helixtrans-75.8-5.5-176.5-77.927.3000114.6F15 G16 T24 T26 Y32 Y90F15-N19 WeakPolarHBondContact CD2-ND2 3.14Å; F15-N19 WeakPolarHBondContact CE2-ND2 3.22Å; F15-N19 PolarHBondContact O-N 2.86Å; G16-N19 PolarHBondContact O-N 2.83Å; N19-T24 HydrophobicContact CB-CG2 4.41Å; N19-T26 HydrophobicContact CB-CG2 3.78Å; N19-Y32 PolarHBondContact ND2-OH 3.39Å; N19-Y90 WeakPolarHBondContact OD1-CE1 3.37Å; N19-Y90 PolarHBondContact OD1-OH 2.92Å
20L87Confident89.6Confident151 Ų15164.1 Ų64.179%0.79135%0.348SS*.THydrogen-bonded Turntrans-78.9-5.7172.3-74.7171.1000113.5G16 I18G16-L20 VanDerWaalsContact O-CG 3.25Å; G16-L20 WeakPolarHBondContact O-CG 3.38Å; G16-L20 PolarHBondContact O-N 3.25Å; I18-L20 PolarHBondContact O-N 3.45Å
21D86.4Confident89.7Confident23 Ų2361.9 Ų61.912%0.12333%0.334CS..SBendtrans-73.8136.2175.1179.5-112.7000112.1I18 Y23 T24 R116I18-D21 PolarHBondContact O-N 3.46Å; D21-Y23 PolarHBondContact O-N 2.88Å; D21-Y23 VanDerWaalsContact O-N 3.15Å; D21-Y23 PolarHBondContact OD1-N 3.22Å; D21-Y23 VanDerWaalsContact OD1-N 3.09Å; D21-T24 WeakPolarHBondContact CB-OG1 3.43Å; D21-T24 WeakPolarHBondContact O-CB 3.48Å; D21-T24 PolarHBondContact O-N 3.31Å; D21-R116 IonicContact OD1-NH2 3.78Å; D21-R116 PolarHBondContact OD1-NH2 2.85Å; D21-R116 IonicContact OD2-CZ 3.41Å; D21-R116 IonicContact OD2-NH1 2.86Å; D21-R116 PolarHBondContact OD2-NH1 3.21Å; D21-R116 IonicContact OD2-NH2 2.9Å; D21-R116 PolarHBondContact OD2-NH2 2.74Å
22I87.1Confident89.8Confident136 Ų13661.9 Ų61.970%0.69733%0.334SS*.THydrogen-bonded Turntrans-57-30.4-177.8-178.1169.3000114.1
23Y88.8Confident90.1Very high84 Ų8465 Ų6533%0.32935%0.35SS..THydrogen-bonded Turntrans-95.82.5-179.7-61.9-54.8000113.1D21 N148D21-Y23 PolarHBondContact O-N 2.88Å; D21-Y23 VanDerWaalsContact O-N 3.15Å; D21-Y23 PolarHBondContact OD1-N 3.22Å; D21-Y23 VanDerWaalsContact OD1-N 3.09Å; Y23-N148 HydrophobicContact CD1-CB 3.93Å; Y23-N148 HydrophobicContact CD2-CB 4.32Å; Y23-N148 HydrophobicContact CE1-CB 3.87Å; Y23-N148 HydrophobicContact CE2-CB 4.28Å; Y23-N148 HydrophobicContact CG-CB 4.14Å
24T90.3Very high90.5Very high11 Ų1162.2 Ų62.27%0.06733%0.333CS..  trans-88117.4177.5-640000110.1N19 D21 S110N19-T24 HydrophobicContact CB-CG2 4.41Å; D21-T24 WeakPolarHBondContact CB-OG1 3.43Å; D21-T24 WeakPolarHBondContact O-CB 3.48Å; D21-T24 PolarHBondContact O-N 3.31Å; T24-S110 WeakPolarHBondContact CB-OG 3.37Å; T24-S110 WeakPolarHBondContact CG2-OG 3.26Å; T24-S110 VanDerWaalsContact OG1-CB 3.3Å; T24-S110 WeakPolarHBondContact OG1-CB 3.17Å; T24-S110 PolarHBondContact OG1-OG 3.15Å
25E88.2Confident91Very high43 Ų4357.2 Ų57.220%0.20131%0.311CS..  trans-73.7130.9171.5-60.9-55.9145.400110.1Y27 R145 Y170E25-Y27 HydrophobicContact CB-CE2 3.81Å; E25-Y27 WeakPolarHBondContact CB-OH 3.38Å; E25-R145 IonicContact OE1-CZ 2.77Å; E25-R145 VanDerWaalsContact OE1-CZ 3.28Å; E25-R145 IonicContact OE1-NE 3.47Å; E25-R145 PolarHBondContact OE1-NE 2.83Å; E25-R145 IonicContact OE1-NH2 2.73Å; E25-R145 PolarHBondContact OE1-NH2 3.21Å; E25-R145 IonicContact OE2-NH2 3.33Å; E25-Y170 HydrophobicContact CG-CE1 4.01Å; E25-Y170 WeakPolarHBondContact OE1-CD1 3.45Å; E25-Y170 WeakPolarHBondContact OE1-CE1 3.34Å
26T90.5Very high91.5Very high88 Ų8857.1 Ų57.154%0.5431%0.312SS..  trans-110.7126.4-179.663.90000110.3N19N19-T26 HydrophobicContact CB-CG2 3.78Å
27Y92.1Very high92Very high76 Ų7659 Ų5930%0.29832%0.324SS..  trans-108.5167.9-177.9-55.6-86.5000112.2E25 F31 Y32 T107 A108E25-Y27 HydrophobicContact CB-CE2 3.81Å; E25-Y27 WeakPolarHBondContact CB-OH 3.38Å; Y27-F31 VanDerWaalsContact CB-CD1 3.45Å; Y27-F31 AromaticContact CD1-CD1 3.62Å; Y27-F31 HydrophobicContact CD1-CD1 3.62Å; Y27-F31 AromaticContact CD1-CE1 3.51Å; Y27-F31 HydrophobicContact CD1-CE1 3.51Å; Y27-F31 HydrophobicContact CD1-CG 4.22Å; Y27-F31 HydrophobicContact CD1-CZ 4.05Å; Y27-F31 HydrophobicContact CD2-CD1 4.09Å; Y27-F31 HydrophobicContact CD2-CE1 4.1Å; Y27-F31 HydrophobicContact CE1-CD1 4.4Å; Y27-F31 AromaticContact CE1-CE1 3.85Å; Y27-F31 HydrophobicContact CE1-CE1 3.85Å; Y27-F31 HydrophobicContact CE1-CZ 4.18Å; Y27-F31 HydrophobicContact CE2-CE1 4.4Å; Y27-F31 AromaticContact CG-CD1 3.43Å; Y27-F31 HydrophobicContact CG-CD1 3.43Å; Y27-F31 VanDerWaalsContact CG-CD1 3.43Å; Y27-F31 AromaticContact CG-CE1 3.65Å; Y27-F31 HydrophobicContact CG-CE1 3.65Å; Y27-F31 HydrophobicContact CG-CG 4.22Å; Y27-Y32 HydrophobicContact CD2-CE2 4.43Å; Y27-Y32 WeakPolarHBondContact O-CE2 3.5Å; Y27-T107 HydrophobicContact CE2-CG2 4.35Å; Y27-T107 PolarHBondContact OH-O 3.13Å; Y27-T107 VanDerWaalsContact OH-O 3.14Å; Y27-A108 HydrophobicContact CE2-CB 4.11Å
28S93.4Very high92.6Very high80 Ų8063.4 Ų63.456%0.55934%0.342SS*.  trans-64.9150.8170.772.10000110.7G30 F31 Y32S28-G30 PolarHBondContact O-N 3.12Å; S28-G30 VanDerWaalsContact O-N 3.15Å; S28-F31 VanDerWaalsContact O-CB 3.31Å; S28-F31 WeakPolarHBondContact O-CB 3.31Å; S28-F31 PolarHBondContact O-N 2.9Å; S28-F31 PolarHBondContact OG-N 3.22Å; S28-Y32 WeakPolarHBondContact O-CD2 3.31Å; S28-Y32 PolarHBondContact O-N 3.1Å
29I93.3Very high93Very high101 Ų10165.4 Ų65.452%0.51835%0.349SS..Hα-helixtrans-53-38.6177.1-165.785.6000111.9L12 F31 Y32 L33L12-I29 HydrophobicContact CB-CD1 3.76Å; L12-I29 HydrophobicContact CD1-CD1 3.47Å; L12-I29 VanDerWaalsContact CD1-CD1 3.47Å; L12-I29 HydrophobicContact CD1-CG1 4.19Å; L12-I29 HydrophobicContact CD2-CD1 4.49Å; L12-I29 HydrophobicContact CG-CD1 4.07Å; I29-F31 VanDerWaalsContact C-N 3.27Å; I29-F31 PolarHBondContact O-N 3.38Å; I29-Y32 PolarHBondContact O-N 2.95Å; I29-L33 HydrophobicContact CG1-CD1 4.28Å; I29-L33 WeakPolarHBondContact O-CG 3.47Å; I29-L33 PolarHBondContact O-N 2.95Å
30G95.9Very high93.4Very high43 Ų4367.1 Ų67.144%0.44336%0.362SS..Hα-helixtrans-62.4-33.9178.200000112.9S28 H34S28-G30 PolarHBondContact O-N 3.12Å; S28-G30 VanDerWaalsContact O-N 3.15Å; G30-H34 VanDerWaalsContact O-CB 3.3Å; G30-H34 WeakPolarHBondContact O-CB 3.01Å; G30-H34 PolarHBondContact O-N 2.84Å
31F95.1Very high93.8Very high65 Ų6563.3 Ų63.329%0.28534%0.34SS..Hα-helixtrans-68.9-45.4176.2-170-95.2000111.7Y27 S28 I29 L33 H34 Y35 M92 T107Y27-F31 VanDerWaalsContact CB-CD1 3.45Å; Y27-F31 AromaticContact CD1-CD1 3.62Å; Y27-F31 HydrophobicContact CD1-CD1 3.62Å; Y27-F31 AromaticContact CD1-CE1 3.51Å; Y27-F31 HydrophobicContact CD1-CE1 3.51Å; Y27-F31 HydrophobicContact CD1-CG 4.22Å; Y27-F31 HydrophobicContact CD1-CZ 4.05Å; Y27-F31 HydrophobicContact CD2-CD1 4.09Å; Y27-F31 HydrophobicContact CD2-CE1 4.1Å; Y27-F31 HydrophobicContact CE1-CD1 4.4Å; Y27-F31 AromaticContact CE1-CE1 3.85Å; Y27-F31 HydrophobicContact CE1-CE1 3.85Å; Y27-F31 HydrophobicContact CE1-CZ 4.18Å; Y27-F31 HydrophobicContact CE2-CE1 4.4Å; Y27-F31 AromaticContact CG-CD1 3.43Å; Y27-F31 HydrophobicContact CG-CD1 3.43Å; Y27-F31 VanDerWaalsContact CG-CD1 3.43Å; Y27-F31 AromaticContact CG-CE1 3.65Å; Y27-F31 HydrophobicContact CG-CE1 3.65Å; Y27-F31 HydrophobicContact CG-CG 4.22Å; S28-F31 VanDerWaalsContact O-CB 3.31Å; S28-F31 WeakPolarHBondContact O-CB 3.31Å; S28-F31 PolarHBondContact O-N 2.9Å; S28-F31 PolarHBondContact OG-N 3.22Å; I29-F31 VanDerWaalsContact C-N 3.27Å; I29-F31 PolarHBondContact O-N 3.38Å; F31-L33 VanDerWaalsContact C-N 3.33Å; F31-L33 PolarHBondContact O-N 3.11Å; F31-H34 WeakPolarHBondContact O-CB 3.43Å; F31-H34 PolarHBondContact O-N 2.92Å; F31-Y35 HydrophobicContact CD1-CD2 4.13Å; F31-Y35 HydrophobicContact CD1-CE2 4.07Å; F31-Y35 HydrophobicContact CD2-CE2 4.26Å; F31-Y35 AromaticContact CE1-CD2 3.94Å; F31-Y35 HydrophobicContact CE1-CD2 3.94Å; F31-Y35 AromaticContact CE1-CE2 3.48Å; F31-Y35 HydrophobicContact CE1-CE2 3.48Å; F31-Y35 VanDerWaalsContact CE1-CE2 3.48Å; F31-Y35 HydrophobicContact CE2-CD2 4.47Å; F31-Y35 AromaticContact CE2-CE2 3.68Å; F31-Y35 HydrophobicContact CE2-CE2 3.68Å; F31-Y35 HydrophobicContact CG-CE2 4.45Å; F31-Y35 HydrophobicContact CZ-CD2 4.13Å; F31-Y35 AromaticContact CZ-CE2 3.27Å; F31-Y35 HydrophobicContact CZ-CE2 3.27Å; F31-Y35 AromaticContact CZ-CZ 3.76Å; F31-Y35 WeakPolarHBondContact O-CD2 3.34Å; F31-Y35 PolarHBondContact O-N 2.86Å; F31-Y35 VanDerWaalsContact O-N 3.1Å; F31-M92 HydrophobicContact CD1-CE 4.09Å; F31-M92 HydrophobicContact CE1-CE 4.25Å; F31-T107 HydrophobicContact CE1-CG2 3.67Å; F31-T107 HydrophobicContact CZ-CG2 3.95Å
32Y95Very high94.4Very high2 Ų262.2 Ų62.21%0.00833%0.334CS..Hα-helixtrans-57.8-46173.5-74.7-89.2000112L12 F15 N19 Y27 S28 I29 Y35 L36 Y90 M92L12-Y32 HydrophobicContact CD2-CD1 3.5Å; L12-Y32 VanDerWaalsContact CD2-CD1 3.5Å; L12-Y32 HydrophobicContact CD2-CD2 3.96Å; L12-Y32 HydrophobicContact CD2-CE1 4.12Å; L12-Y32 HydrophobicContact CD2-CG 3.43Å; L12-Y32 VanDerWaalsContact CD2-CG 3.43Å; F15-Y32 HydrophobicContact CD2-CE1 4.32Å; F15-Y32 AromaticContact CE2-CE1 3.99Å; F15-Y32 HydrophobicContact CE2-CE1 3.99Å; F15-Y32 AromaticContact CE2-CE2 3.86Å; F15-Y32 HydrophobicContact CE2-CE2 3.86Å; F15-Y32 AromaticContact CE2-CZ 3.61Å; N19-Y32 PolarHBondContact ND2-OH 3.39Å; Y27-Y32 HydrophobicContact CD2-CE2 4.43Å; Y27-Y32 WeakPolarHBondContact O-CE2 3.5Å; S28-Y32 WeakPolarHBondContact O-CD2 3.31Å; S28-Y32 PolarHBondContact O-N 3.1Å; I29-Y32 PolarHBondContact O-N 2.95Å; Y32-Y35 PolarHBondContact O-N 3.38Å; Y32-L36 WeakPolarHBondContact O-CB 3.49Å; Y32-L36 PolarHBondContact O-N 3.24Å; Y32-Y90 AromaticContact CE1-CE2 3.88Å; Y32-Y90 HydrophobicContact CE1-CE2 3.88Å; Y32-Y90 PolarHBondContact OH-OH 3.33Å; Y32-M92 HydrophobicContact CD1-CE 3.62Å; Y32-M92 HydrophobicContact CD1-CG 4.35Å; Y32-M92 HydrophobicContact CD1-SD 3.17Å; Y32-M92 WeakPolarHBondContact CD1-SD 3.47Å; Y32-M92 HydrophobicContact CE1-CE 4.05Å; Y32-M92 HydrophobicContact CE1-CG 4.33Å; Y32-M92 HydrophobicContact CE1-SD 3.05Å; Y32-M92 WeakPolarHBondContact CE1-SD 3.42Å; Y32-M92 HydrophobicContact CG-CE 4.08Å; Y32-M92 HydrophobicContact CG-SD 4.15Å
33L96.7Very high94.9Very high76 Ų7655.8 Ų55.840%0.39830%0.301SS..Hα-helixtrans-67.8-34.9179.9-65.9177.4000112.4C9 L12 I29 F31 L36 A37C9-L33 HydrophobicContact CB-CD2 3.86Å; L12-L33 HydrophobicContact CD1-CD2 3.95Å; L12-L33 HydrophobicContact CD1-CG 4.32Å; I29-L33 HydrophobicContact CG1-CD1 4.28Å; I29-L33 WeakPolarHBondContact O-CG 3.47Å; I29-L33 PolarHBondContact O-N 2.95Å; F31-L33 VanDerWaalsContact C-N 3.33Å; F31-L33 PolarHBondContact O-N 3.11Å; L33-L36 PolarHBondContact O-N 2.86Å; L33-A37 WeakPolarHBondContact O-CB 3.25Å; L33-A37 PolarHBondContact O-N 3.36Å
34H97Very high95.3Very high82 Ų8253.9 Ų53.938%0.3829%0.293SS..Hα-helixtrans-59.7-47.1173.5-177.778.9000111.7G30 F31 A37 K38G30-H34 VanDerWaalsContact O-CB 3.3Å; G30-H34 WeakPolarHBondContact O-CB 3.01Å; G30-H34 PolarHBondContact O-N 2.84Å; F31-H34 WeakPolarHBondContact O-CB 3.43Å; F31-H34 PolarHBondContact O-N 2.92Å; H34-A37 PolarHBondContact O-N 3.24Å; H34-K38 WeakPolarHBondContact CE1-CE 3.3Å; H34-K38 PolarHBondContact CE1-NZ 3.04Å; H34-K38 WeakPolarHBondContact NE2-CD 3.21Å; H34-K38 VanDerWaalsContact NE2-CE 3.33Å; H34-K38 WeakPolarHBondContact NE2-CE 3.4Å; H34-K38 PolarHBondContact NE2-NZ 3.17Å; H34-K38 PolarHBondContact O-N 2.9Å
35Y97.5Very high95.6Very high12 Ų1253.4 Ų53.45%0.04729%0.29CS..Hα-helixtrans-65-42.5177.4-88.5-110.6000111.9F31 Y32 A37 K38 W39 M92 K94 T107F31-Y35 HydrophobicContact CD1-CD2 4.13Å; F31-Y35 HydrophobicContact CD1-CE2 4.07Å; F31-Y35 HydrophobicContact CD2-CE2 4.26Å; F31-Y35 AromaticContact CE1-CD2 3.94Å; F31-Y35 HydrophobicContact CE1-CD2 3.94Å; F31-Y35 AromaticContact CE1-CE2 3.48Å; F31-Y35 HydrophobicContact CE1-CE2 3.48Å; F31-Y35 VanDerWaalsContact CE1-CE2 3.48Å; F31-Y35 HydrophobicContact CE2-CD2 4.47Å; F31-Y35 AromaticContact CE2-CE2 3.68Å; F31-Y35 HydrophobicContact CE2-CE2 3.68Å; F31-Y35 HydrophobicContact CG-CE2 4.45Å; F31-Y35 HydrophobicContact CZ-CD2 4.13Å; F31-Y35 AromaticContact CZ-CE2 3.27Å; F31-Y35 HydrophobicContact CZ-CE2 3.27Å; F31-Y35 AromaticContact CZ-CZ 3.76Å; F31-Y35 WeakPolarHBondContact O-CD2 3.34Å; F31-Y35 PolarHBondContact O-N 2.86Å; F31-Y35 VanDerWaalsContact O-N 3.1Å; Y32-Y35 PolarHBondContact O-N 3.38Å; Y35-A37 PolarHBondContact O-N 3.16Å; Y35-K38 PolarHBondContact O-N 3.34Å; Y35-W39 AromaticContact CD1-CE3 3.77Å; Y35-W39 HydrophobicContact CD1-CE3 3.77Å; Y35-W39 HydrophobicContact CD1-CZ3 4.07Å; Y35-W39 HydrophobicContact CD2-CZ3 4.21Å; Y35-W39 HydrophobicContact CE1-CE3 4.06Å; Y35-W39 HydrophobicContact CE1-CZ3 4.02Å; Y35-W39 HydrophobicContact CE2-CZ3 4.16Å; Y35-W39 HydrophobicContact CG-CE3 4.02Å; Y35-W39 HydrophobicContact CG-CZ3 4.17Å; Y35-W39 CarbonylContact O-C 3.55Å; Y35-W39 WeakPolarHBondContact O-CA 3.49Å; Y35-W39 PolarHBondContact O-N 2.99Å; Y35-M92 HydrophobicContact CD1-CE 4.36Å; Y35-M92 HydrophobicContact CD2-CE 4.34Å; Y35-M92 HydrophobicContact CG-CE 3.96Å; Y35-K94 HydrophobicContact CD1-CB 4.43Å; Y35-K94 HydrophobicContact CE1-CB 3.81Å; Y35-K94 HydrophobicContact CE1-CD 4.09Å; Y35-K94 HydrophobicContact CE1-CG 3.95Å; Y35-K94 WeakPolarHBondContact OH-CD 3.37Å; Y35-K94 WeakPolarHBondContact OH-CE 3.21Å; Y35-T107 HydrophobicContact CE1-CG2 4.03Å; Y35-T107 WeakPolarHBondContact CE1-OG1 3.31Å; Y35-T107 PolarHBondContact OH-OG1 3.34Å
36L96.4Very high95.9Very high36 Ų3651.3 Ų51.319%0.18828%0.281CS..Hα-helixtrans-60.5-33.5175.7-172.961.4000112.5F7 C9 Y32 L33 P40 M43F7-L36 VanDerWaalsContact O-CD1 3.31Å; F7-L36 WeakPolarHBondContact O-CD1 3.37Å; C9-L36 HydrophobicContact CB-CD2 4.24Å; Y32-L36 WeakPolarHBondContact O-CB 3.49Å; Y32-L36 PolarHBondContact O-N 3.24Å; L33-L36 PolarHBondContact O-N 2.86Å; L36-P40 WeakPolarHBondContact O-CB 3.4Å; L36-P40 WeakPolarHBondContact O-CD 3.21Å; L36-M43 HydrophobicContact CB-CE 4.39Å; L36-M43 HydrophobicContact CD1-CB 4.17Å; L36-M43 HydrophobicContact CD1-CG 4.39Å
37A97.4Very high96Very high80 Ų8048.6 Ų48.666%0.66126%0.262SS*.Hα-helixtrans-77.1-40.5177.900000113.2L33 H34 Y35L33-A37 WeakPolarHBondContact O-CB 3.25Å; L33-A37 PolarHBondContact O-N 3.36Å; H34-A37 PolarHBondContact O-N 3.24Å; Y35-A37 PolarHBondContact O-N 3.16Å
38K97.3Very high95.9Very high119 Ų11945.3 Ų45.352%0.51725%0.25SC..Hα-helixtrans-86.1-34.9-175.9-79.4-168.3175.5170.50114.4H34 Y35 P40H34-K38 WeakPolarHBondContact CE1-CE 3.3Å; H34-K38 PolarHBondContact CE1-NZ 3.04Å; H34-K38 WeakPolarHBondContact NE2-CD 3.21Å; H34-K38 VanDerWaalsContact NE2-CE 3.33Å; H34-K38 WeakPolarHBondContact NE2-CE 3.4Å; H34-K38 PolarHBondContact NE2-NZ 3.17Å; H34-K38 PolarHBondContact O-N 2.9Å; Y35-K38 PolarHBondContact O-N 3.34Å; K38-P40 VanDerWaalsContact C-CD 3.47Å
39W98Very high95.3Very high42 Ų4243.3 Ų43.316%0.15924%0.235CC..  trans-136.349.9-172.1-58.8-70.6000112.3Y35 E41 Y42 M43 K94 S95Y35-W39 AromaticContact CD1-CE3 3.77Å; Y35-W39 HydrophobicContact CD1-CE3 3.77Å; Y35-W39 HydrophobicContact CD1-CZ3 4.07Å; Y35-W39 HydrophobicContact CD2-CZ3 4.21Å; Y35-W39 HydrophobicContact CE1-CE3 4.06Å; Y35-W39 HydrophobicContact CE1-CZ3 4.02Å; Y35-W39 HydrophobicContact CE2-CZ3 4.16Å; Y35-W39 HydrophobicContact CG-CE3 4.02Å; Y35-W39 HydrophobicContact CG-CZ3 4.17Å; Y35-W39 CarbonylContact O-C 3.55Å; Y35-W39 WeakPolarHBondContact O-CA 3.49Å; Y35-W39 PolarHBondContact O-N 2.99Å; W39-E41 PolarHBondContact O-N 2.92Å; W39-E41 VanDerWaalsContact O-N 3.11Å; W39-Y42 HydrophobicContact CB-CD2 4.06Å; W39-Y42 HydrophobicContact CG-CD2 4.4Å; W39-Y42 PolarHBondContact O-N 2.84Å; W39-M43 WeakPolarHBondContact O-CG 3.45Å; W39-M43 PolarHBondContact O-N 3.5Å; W39-K94 HydrophobicContact CD2-CB 3.5Å; W39-K94 VanDerWaalsContact CD2-CB 3.5Å; W39-K94 HydrophobicContact CE3-CB 3.62Å; W39-K94 HydrophobicContact CG-CB 4.07Å; W39-K94 HydrophobicContact CH2-CB 3.95Å; W39-K94 HydrophobicContact CH2-CD 4.13Å; W39-K94 HydrophobicContact CZ2-CB 3.83Å; W39-K94 HydrophobicContact CZ2-CD 4.47Å; W39-K94 HydrophobicContact CZ3-CB 3.85Å; W39-K94 HydrophobicContact CZ3-CD 4.41Å; W39-S95 PolarHBondContact NE1-O 2.84Å
40P97.5Very high94.2Very high60 Ų6041.9 Ų41.939%0.3923%0.231SC..THydrogen-bonded Turntrans-55.6-31.3-177.622.5-33.4000113.9L36 K38 Y42 M43L36-P40 WeakPolarHBondContact O-CB 3.4Å; L36-P40 WeakPolarHBondContact O-CD 3.21Å; K38-P40 VanDerWaalsContact C-CD 3.47Å; P40-Y42 VanDerWaalsContact C-N 3.28Å; P40-Y42 PolarHBondContact O-N 2.79Å; P40-M43 PolarHBondContact O-N 3.07Å
41E97Very high92.2Very high70 Ų7047.4 Ų47.433%0.32725%0.25SC..THydrogen-bonded Turntrans-66.5-26.7178.862.8-86.7-154.300113.8W39 T131 K135W39-E41 PolarHBondContact O-N 2.92Å; W39-E41 VanDerWaalsContact O-N 3.11Å; E41-T131 HydrophobicContact CB-CG2 4.29Å; E41-T131 HydrophobicContact CG-CG2 3.9Å; E41-K135 WeakPolarHBondContact OE1-CE 3.01Å; E41-K135 IonicContact OE1-NZ 3.01Å; E41-K135 PolarHBondContact OE1-NZ 2.95Å
42Y97.8Very high89.9Confident1 Ų148.8 Ų48.80%0.00426%0.263CS..THydrogen-bonded Turntrans-87.6-18.2176.3-80.9-56000112.6W39 P40 R44 M91 A93 L128 T131 S132 K135W39-Y42 HydrophobicContact CB-CD2 4.06Å; W39-Y42 HydrophobicContact CG-CD2 4.4Å; W39-Y42 PolarHBondContact O-N 2.84Å; P40-Y42 VanDerWaalsContact C-N 3.28Å; P40-Y42 PolarHBondContact O-N 2.79Å; Y42-R44 PolarHBondContact O-N 2.76Å; Y42-M91 WeakPolarHBondContact O-CE 3.46Å; Y42-A93 VanDerWaalsContact CB-O 3.23Å; Y42-A93 WeakPolarHBondContact CB-O 3.14Å; Y42-A93 HydrophobicContact CD1-CB 4.21Å; Y42-A93 HydrophobicContact CG-CB 4.16Å; Y42-L128 HydrophobicContact CD1-CD1 3.75Å; Y42-L128 HydrophobicContact CE1-CD1 3.92Å; Y42-T131 HydrophobicContact CD1-CG2 3.69Å; Y42-T131 HydrophobicContact CE1-CG2 3.48Å; Y42-T131 VanDerWaalsContact CE1-CG2 3.48Å; Y42-T131 HydrophobicContact CE2-CG2 4.48Å; Y42-T131 HydrophobicContact CG-CG2 4.28Å; Y42-S132 WeakPolarHBondContact CE1-OG 3.1Å; Y42-S132 WeakPolarHBondContact OH-CA 3.35Å; Y42-S132 PolarHBondContact OH-OG 2.9Å; Y42-K135 HydrophobicContact CE2-CD 3.89Å
43M97.4Very high87.4Confident0 Ų051 Ų510%028%0.278CS..  trans-83.6106.4-177.2-62.5-74.7-72.500110F7 L36 W39 P40 M91 M92F7-M43 HydrophobicContact CB-CB 3.81Å; F7-M43 HydrophobicContact CD1-CE 3.99Å; F7-M43 HydrophobicContact CE1-CE 4.41Å; F7-M43 HydrophobicContact CG-CE 4.39Å; F7-M43 PolarHBondContact N-O 2.77Å; L36-M43 HydrophobicContact CB-CE 4.39Å; L36-M43 HydrophobicContact CD1-CB 4.17Å; L36-M43 HydrophobicContact CD1-CG 4.39Å; W39-M43 WeakPolarHBondContact O-CG 3.45Å; W39-M43 PolarHBondContact O-N 3.5Å; P40-M43 PolarHBondContact O-N 3.07Å; M43-M91 WeakPolarHBondContact CA-O 3.44Å; M43-M92 HydrophobicContact CE-CB 4.38Å; M43-M92 HydrophobicContact CE-CE 4.13Å; M43-M92 HydrophobicContact CE-CG 3.71Å; M43-M92 HydrophobicContact CE-SD 4.44Å; M43-M92 VanDerWaalsContact SD-CA 3.58Å; M43-M92 HydrophobicContact SD-CB 3.66Å; M43-M92 HydrophobicContact SD-CE 4.38Å; M43-M92 HydrophobicContact SD-CG 3.64Å
44R97.8Very high85Confident45 Ų4556.3 Ų56.317%0.1730%0.299CS..EExtended strand (participates in β ladder)trans-121.1142.9-176.1-62.6-57-157.4-174.611.6111.9V4 Y42 Y90 M91 L124 E127V4-R44 HydrophobicContact CG1-CB 4.38Å; Y42-R44 PolarHBondContact O-N 2.76Å; R44-Y90 CarbonylContact O-C 3.5Å; R44-Y90 WeakPolarHBondContact O-CA 2.99Å; R44-Y90 WeakPolarHBondContact O-CB 3.43Å; R44-M91 HydrophobicContact CB-CE 4.33Å; R44-M91 HydrophobicContact CG-CE 4.06Å; R44-M91 PolarHBondContact N-O 2.84Å; R44-M91 PolarHBondContact O-N 3.13Å; R44-L124 HydrophobicContact CB-CD2 3.72Å; R44-E127 IonicContact CZ-OE2 3.82Å; R44-E127 IonicContact NE-OE2 2.88Å; R44-E127 PolarHBondContact NE-OE2 3.41Å; R44-E127 IonicContact NH2-OE2 2.7Å; R44-E127 PolarHBondContact NH2-OE2 3.19Å
45A96.3Very high82.5Confident0 Ų061.1 Ų61.10%032%0.321CS..EExtended strand (participates in β ladder)trans-119.8141.2174.500000110R5 F7 L87R5-A45 HydrophobicContact CG-CB 4.28Å; R5-A45 PolarHBondContact N-O 3.42Å; R5-A45 PolarHBondContact O-N 3.27Å; F7-A45 HydrophobicContact CB-CB 4.49Å; F7-A45 HydrophobicContact CD2-CB 4.11Å; A45-L87 HydrophobicContact CB-CD1 3.66Å
46L95.5Very high79.8Confident0 Ų071.8 Ų71.80%036%0.362CS..EExtended strand (participates in β ladder)trans-100.4127.6170.4-64.5164.9000108.9V2 V4 M88 G89 V111 L120 L124V2-L46 HydrophobicContact CG1-CB 4.09Å; V2-L46 HydrophobicContact CG1-CD2 3.74Å; V4-L46 HydrophobicContact CG2-CD2 3.66Å; L46-M88 HydrophobicContact CB-CB 4Å; L46-M88 PolarHBondContact O-N 3.29Å; L46-G89 PolarHBondContact N-O 3.05Å; L46-V111 HydrophobicContact CD1-CG2 4.33Å; L46-L120 HydrophobicContact CD1-CB 3.64Å; L46-L120 HydrophobicContact CD1-CD1 4.25Å; L46-L120 HydrophobicContact CD1-CD2 4.48Å; L46-L120 HydrophobicContact CD1-CG 4.3Å; L46-L124 HydrophobicContact CD1-CD1 3.52Å; L46-L124 HydrophobicContact CD1-CD2 4.33Å; L46-L124 HydrophobicContact CD1-CG 3.84Å; L46-L124 HydrophobicContact CD2-CD2 4.2Å; L46-L124 HydrophobicContact CD2-CG 4.29Å; L46-L124 HydrophobicContact CG-CD1 4.04Å; L46-L124 HydrophobicContact CG-CD2 3.97Å; L46-L124 HydrophobicContact CG-CG 4.02Å
47E92.5Very high77Confident31 Ų3177.4 Ų77.415%0.14539%0.392CS..EExtended strand (participates in β ladder)trans-122.6137.4-177.5-172.8170.6-94.200111.5T3 R5 Q85 M88T3-E47 PolarHBondContact N-O 3.33Å; T3-E47 VanDerWaalsContact N-O 3.12Å; T3-E47 PolarHBondContact O-N 2.73Å; R5-E47 IonicContact CZ-OE1 3.85Å; R5-E47 IonicContact NE-OE1 3.63Å; R5-E47 PolarHBondContact NE-OE1 2.84Å; R5-E47 IonicContact NE-OE2 2.89Å; R5-E47 IonicContact NH2-OE1 3.19Å; R5-E47 PolarHBondContact NH2-OE1 3.38Å; E47-Q85 HydrophobicContact CG-CB 4.34Å; E47-M88 VanDerWaalsContact C-SD 3.53Å
48S88.9Confident74.4Confident7 Ų778.9 Ų78.95%0.04940%0.397CS..  trans-67.5137.9177.872.50000110.8T83 Q85 R86 M88S48-T83 PolarHBondContact OG-O 3.44Å; S48-Q85 PolarHBondContact O-N 3.15Å; S48-Q85 PolarHBondContact OG-N 3.36Å; S48-R86 PolarHBondContact N-O 2.98Å; S48-R86 PolarHBondContact OG-N 2.68Å; S48-M88 WeakPolarHBondContact CA-SD 3.47Å; S48-M88 PolarHBondContact N-SD 3.03Å; S48-M88 VanDerWaalsContact N-SD 3.38Å
49P81.4Confident71.5Confident38 Ų3879 Ų7925%0.24741%0.408CS..  trans-59.7144.3178.517.8-27.7000112.2M1 L51M1-P49 VanDerWaalsContact O-CB 3.22Å; M1-P49 WeakPolarHBondContact O-CB 3.35Å; M1-P49 WeakPolarHBondContact O-CD 3.5Å; M1-P49 WeakPolarHBondContact O-CG 3.49Å; P49-L51 PolarHBondContact O-N 2.63Å
50T69.5Low68.6Low71 Ų7187.2 Ų87.244%0.43644%0.439SS..G310 helixtrans-64.4-24.9179.7-460000113.3T52 C53 C84T50-T52 PolarHBondContact O-N 3.38Å; T50-C53 PolarHBondContact O-SG 2.99Å; T50-C84 PolarHBondContact O-SG 3.46Å; T50-C84 VanDerWaalsContact O-SG 3.38Å
51L54.5Low66Low159 Ų15991.3 Ų91.383%0.83246%0.457SS*.G310 helixtrans-93.418.1-165-68.3175.6000116.9P49 C53P49-L51 PolarHBondContact O-N 2.63Å; L51-C53 VanDerWaalsContact C-N 3.34Å
52T46.6Very low63.3Low93 Ų9392 Ų9257%0.57147%0.469SS*.G310 helixtrans-97.71217257.20000114T50 F54T50-T52 PolarHBondContact O-N 3.38Å; T52-F54 PolarHBondContact O-N 3.36Å
53C42.9Very low60.5Low48 Ų4898.8 Ų98.832%0.32451%0.506SS..  trans-69.657.8162.3-40.40000110T50 L51 E55 P81 C84T50-C53 PolarHBondContact O-SG 2.99Å; L51-C53 VanDerWaalsContact C-N 3.34Å; C53-E55 VanDerWaalsContact C-N 3.35Å; C53-E55 PolarHBondContact O-N 3.29Å; C53-P81 HydrophobicContact CB-CG 3.63Å; C53-P81 WeakPolarHBondContact SG-CD 3.37Å; C53-P81 VanDerWaalsContact SG-CG 3.55Å; C53-C84 WeakPolarHBondContact CB-SG 3.39Å; C53-C84 WeakPolarHBondContact SG-CB 3.35Å; C53-C84 CovalentContact SG-SG 2.1Å; C53-C84 PolarHBondContact SG-SG 2.93Å
54F46.8Very low57.8Low189 Ų189104 Ų10483%0.82953%0.533SS*.  trans-62.3108.2159.7-97.4-85.8000104.6T52 R56T52-F54 PolarHBondContact O-N 3.36Å; F54-R56 VanDerWaalsContact C-N 3.27Å; F54-R56 PolarHBondContact O-N 3.18Å
55E44.4Very low54.7Low182 Ų182107 Ų10785%0.8556%0.558SS**  trans-49101.8167.5-72.7-176.8162.900106.5C53 N57C53-E55 VanDerWaalsContact C-N 3.35Å; C53-E55 PolarHBondContact O-N 3.29Å; E55-N57 PolarHBondContact O-N 2.96Å
56R40.4Very low52Low237 Ų237116.3 Ų116.389%0.89460%0.601SS**  trans-73.379.8174.4-171.7-165-70.5166.4-3.5104.8F54 S58F54-R56 VanDerWaalsContact C-N 3.27Å; F54-R56 PolarHBondContact O-N 3.18Å; R56-S58 PolarHBondContact O-N 3.45Å
57N38.3Very low49.1Very low154 Ų154122.7 Ų122.782%0.82464%0.64SS**  trans7.672178.7-83.3-19.1000111.4E55 T59E55-N57 PolarHBondContact O-N 2.96Å; N57-T59 VanDerWaalsContact C-N 3.28Å; N57-T59 PolarHBondContact O-N 3.06Å
58S42.7Very low46.5Very low110 Ų110124.7 Ų124.777%0.76967%0.669SS**  trans-69.4104.4172.9-1680000103R56 R60R56-S58 PolarHBondContact O-N 3.45Å; S58-R60 PolarHBondContact O-N 3.03Å
59T35.6Very low44Very low123 Ų123132.5 Ų132.576%0.75571%0.71SS**  trans-16.7117.2176.639.80000111.9N57 L61N57-T59 VanDerWaalsContact C-N 3.28Å; N57-T59 PolarHBondContact O-N 3.06Å; T59-L61 PolarHBondContact O-N 2.71Å
60R38.1Very low42.3Very low214 Ų214135.1 Ų135.181%0.80874%0.735SS**  trans-45.7115.8-178.6-63.4-177.8-176.5-1650.6108.7S58 S62S58-R60 PolarHBondContact O-N 3.03Å; R60-S62 WeakPolarHBondContact CB-OG 3.31Å; R60-S62 PolarHBondContact O-N 3.31Å
61L42.8Very low41.1Very low146 Ų146141.1 Ų141.176%0.76476%0.758SS**G310 helixtrans-68.822.4172-145.396.8000111.8T59 D63 I64T59-L61 PolarHBondContact O-N 2.71Å; L61-D63 VanDerWaalsContact C-N 3.29Å; L61-I64 HydrophobicContact CD1-CD1 4.1Å; L61-I64 HydrophobicContact CD2-CD1 4.05Å; L61-I64 HydrophobicContact CG-CD1 3.73Å; L61-I64 HydrophobicContact CG-CG1 4.37Å
62S39.8Very low40.5Very low84 Ų84139.2 Ų139.259%0.58775%0.749SS**G310 helixtrans-82.8-5.9177.556.30000112.9R60R60-S62 WeakPolarHBondContact CB-OG 3.31Å; R60-S62 PolarHBondContact O-N 3.31Å
63D38.6Very low40.6Very low143 Ų143140.3 Ų140.377%0.76576%0.758SS**G310 helixtrans-97.814.5-179.9-61.8-14.8000112.8L61 P65L61-D63 VanDerWaalsContact C-N 3.29Å; D63-P65 WeakPolarHBondContact O-CD 3.12Å
64I39.7Very low40.5Very low110 Ų110145.8 Ų145.856%0.56478%0.776SS**SBendtrans-98.5113171.7-52.4-176.5000108.5L61 H66L61-I64 HydrophobicContact CD1-CD1 4.1Å; L61-I64 HydrophobicContact CD2-CD1 4.05Å; L61-I64 HydrophobicContact CG-CD1 3.73Å; L61-I64 HydrophobicContact CG-CG1 4.37Å; I64-H66 PolarHBondContact O-N 2.93Å
65P33.6Very low40.4Very low109 Ų109142 Ų14271%0.70877%0.771SS**  trans-59.7132.7-177.4-22.533000112.2D63 T67D63-P65 WeakPolarHBondContact O-CD 3.12Å; P65-T67 PolarHBondContact O-N 3.26Å; P65-T67 VanDerWaalsContact O-N 3.16Å
66H39.1Very low40.6Very low195 Ų195143.1 Ų143.190%0.90377%0.773SS**  trans-60.5110.1176.2-66.6-69.7000111.7I64I64-H66 PolarHBondContact O-N 2.93Å
67T35.8Very low41.2Very low133 Ų133139.3 Ų139.382%0.81677%0.769SS**  trans-121.8109.9159.5500000109.4P65P65-T67 PolarHBondContact O-N 3.26Å; P65-T67 VanDerWaalsContact O-N 3.16Å
68G36Very low41.9Very low73 Ų73139.1 Ų139.175%0.75377%0.766SS**  trans42.3120.2144.500000120.5
69D36.9Very low42.4Very low171 Ų171138.6 Ų138.691%0.91476%0.763SS**  trans51.8103.5140.7-77.1-19.8000119.8
70A45.8Very low43.2Very low94 Ų94137.1 Ų137.178%0.77775%0.749SS**  -178.5122.2111.700000108.3N72A70-N72 PolarHBondContact O-N 3.21Å
71Q45.6Very low43.9Very low197 Ų197129.5 Ų129.592%0.92173%0.727SS**  trans-6298.6175.2-68.8172.7-0.300109.4P73Q71-P73 WeakPolarHBondContact O-CD 3.39Å
72N40.4Very low44.5Very low119 Ų119128 Ų12864%0.63673%0.729SS**  trans-79113.5172.8-165.1-3.6000108.7A70 F74A70-N72 PolarHBondContact O-N 3.21Å; N72-F74 PolarHBondContact O-N 3.36Å; N72-F74 WeakPolarHBondContact OD1-CD2 3.29Å
73P48.9Very low45.4Very low116 Ų116127.3 Ų127.375%0.75372%0.721SS**  trans-829.1-17134.3-35.1000113.4Q71Q71-P73 WeakPolarHBondContact O-CD 3.39Å
74F41.7Very low46.7Very low163 Ų163120.9 Ų120.972%0.71569%0.688SS**SBendtrans-72.3126.3174.4-67.7-65.6000110.2N72 K76N72-F74 PolarHBondContact O-N 3.36Å; N72-F74 WeakPolarHBondContact OD1-CD2 3.29Å; F74-K76 PolarHBondContact O-N 2.97Å
75P45Very low48.4Very low110 Ų110119.6 Ų119.671%0.71468%0.679SS**  trans-56.2132175.122.7-31000108.4I77P75-I77 PolarHBondContact O-N 3.45Å
76K48.8Very low51Low204 Ų204118.9 Ų118.989%0.88766%0.662SS**  trans-47.7105.7171.5-94.8176.3174174.70107.8F74 I78F74-K76 PolarHBondContact O-N 2.97Å; K76-I78 PolarHBondContact O-N 3.26Å
77I52.2Low53.5Low158 Ų158109.7 Ų109.781%0.8162%0.62SS**  trans-59.8108.1169.1-64.3172.5000104.4P75 S79P75-I77 PolarHBondContact O-N 3.45Å; I77-S79 VanDerWaalsContact C-N 3.3Å; I77-S79 PolarHBondContact O-N 2.97Å
78I52.5Low56.3Low149 Ų149103.7 Ų103.776%0.76458%0.583SS**  trans-60.7103.9169.5-63.8172.4000104.1K76 I80K76-I78 PolarHBondContact O-N 3.26Å; I78-I80 PolarHBondContact O-N 3.44Å
79S53Low59.1Low100 Ų100100.2 Ų100.270%0.69955%0.547SS*.  trans-6986.7177.155.10000106.9I77 P81I77-S79 VanDerWaalsContact C-N 3.3Å; I77-S79 PolarHBondContact O-N 2.97Å; S79-P81 WeakPolarHBondContact O-CD 3.43Å; S79-P81 VanDerWaalsContact O-N 3.1Å
80I53.8Low61.9Low91 Ų9192 Ų9247%0.46750%0.503SS..  trans-56.1116.8167.9-56.5172000104.9I78 S82 C84I78-I80 PolarHBondContact O-N 3.44Å; I80-S82 PolarHBondContact O-N 3.27Å; I80-C84 HydrophobicContact CG2-CB 3.79Å
81P51.5Low64.4Low54 Ų5487.6 Ų87.635%0.35147%0.466SS..  trans-53139.9177.6-27.637.3000109.5C53 S79 T83 C84C53-P81 HydrophobicContact CB-CG 3.63Å; C53-P81 WeakPolarHBondContact SG-CD 3.37Å; C53-P81 VanDerWaalsContact SG-CG 3.55Å; S79-P81 WeakPolarHBondContact O-CD 3.43Å; S79-P81 VanDerWaalsContact O-N 3.1Å; P81-T83 PolarHBondContact O-N 3.19Å; P81-C84 PolarHBondContact O-N 2.83Å
82S56.9Low66.9Low115 Ų11578.2 Ų78.280%0.80442%0.423SS*.THydrogen-bonded Turntrans-55.7-12.5-176.153.10000114.8I80I80-S82 PolarHBondContact O-N 3.27Å
83T57.4Low69.6Low69 Ų6972.6 Ų72.642%0.42339%0.392SS..THydrogen-bonded Turntrans-88.3-20.7177.153.30000114.3S48 P81S48-T83 PolarHBondContact OG-O 3.44Å; P81-T83 PolarHBondContact O-N 3.19Å
84C65.9Low71.9Confident9 Ų967.5 Ų67.56%0.06136%0.358CS..THydrogen-bonded Turntrans-87.4136.5-175-59.40000108.7T50 C53 I80 P81 R86T50-C84 PolarHBondContact O-SG 3.46Å; T50-C84 VanDerWaalsContact O-SG 3.38Å; C53-C84 WeakPolarHBondContact CB-SG 3.39Å; C53-C84 WeakPolarHBondContact SG-CB 3.35Å; C53-C84 CovalentContact SG-SG 2.1Å; C53-C84 PolarHBondContact SG-SG 2.93Å; I80-C84 HydrophobicContact CG2-CB 3.79Å; P81-C84 PolarHBondContact O-N 2.83Å; C84-R86 VanDerWaalsContact C-N 3.35Å; C84-R86 PolarHBondContact O-N 3.17Å
85Q76.5Confident74.6Confident82 Ų8260.1 Ų60.138%0.38333%0.327SS..THydrogen-bonded Turntrans60.734.1-173.9-56.5176.2-2.200115.3E47 S48E47-Q85 HydrophobicContact CG-CB 4.34Å; S48-Q85 PolarHBondContact O-N 3.15Å; S48-Q85 PolarHBondContact OG-N 3.36Å
86R87.3Confident77.1Confident94 Ų9456.3 Ų56.336%0.35530%0.3SS..  trans-82.9137.7176.9-174158.8170.8-175.6-0.2110N17 S48 C84 M88 E114 Y115N17-R86 PolarHBondContact ND2-NE 2.8Å; N17-R86 PolarHBondContact ND2-NH2 3.02Å; S48-R86 PolarHBondContact N-O 2.98Å; S48-R86 PolarHBondContact OG-N 2.68Å; C84-R86 VanDerWaalsContact C-N 3.35Å; C84-R86 PolarHBondContact O-N 3.17Å; R86-M88 PolarHBondContact O-N 3.39Å; R86-E114 IonicContact CZ-OE1 3.77Å; R86-E114 IonicContact NE-OE1 3.39Å; R86-E114 IonicContact NH2-OE1 3.99Å; R86-E114 PolarHBondContact NH2-OE1 2.99Å; R86-Y115 WeakPolarHBondContact CD-OH 3.37Å
87L91.7Very high79.3Confident3 Ų346.9 Ų46.92%0.01626%0.26CS..EExtended strand (participates in β ladder)trans-66.6116.7171.2-166.167.5000108.6D11 K14 F15 I18 A45D11-L87 HydrophobicContact CB-CD2 4.12Å; K14-L87 HydrophobicContact CB-CB 4.48Å; F15-L87 HydrophobicContact CB-CD2 3.76Å; I18-L87 HydrophobicContact CD1-CB 4.15Å; I18-L87 HydrophobicContact CD1-CD2 3.68Å; I18-L87 HydrophobicContact CD1-CG 3.54Å; A45-L87 HydrophobicContact CB-CD1 3.66Å
88M93.9Very high81.4Confident6 Ų646.9 Ų46.93%0.0326%0.256CS..EExtended strand (participates in β ladder)trans-93.9-29-176.2-59.2174.375.500112.4V2 L46 E47 S48 R86 A112 Y115 L118 L120V2-M88 HydrophobicContact CB-SD 4.36Å; V2-M88 HydrophobicContact CG1-SD 3.91Å; V2-M88 HydrophobicContact CG2-CE 3.59Å; V2-M88 HydrophobicContact CG2-SD 3.6Å; L46-M88 HydrophobicContact CB-CB 4Å; L46-M88 PolarHBondContact O-N 3.29Å; E47-M88 VanDerWaalsContact C-SD 3.53Å; S48-M88 WeakPolarHBondContact CA-SD 3.47Å; S48-M88 PolarHBondContact N-SD 3.03Å; S48-M88 VanDerWaalsContact N-SD 3.38Å; R86-M88 PolarHBondContact O-N 3.39Å; M88-A112 PolarHBondContact O-N 3.03Å; M88-Y115 HydrophobicContact CB-CD2 3.49Å; M88-Y115 VanDerWaalsContact CB-CD2 3.49Å; M88-Y115 HydrophobicContact CB-CE2 3.94Å; M88-Y115 HydrophobicContact CB-CG 3.89Å; M88-Y115 HydrophobicContact CE-CD1 3.38Å; M88-Y115 HydrophobicContact CE-CD2 4.29Å; M88-Y115 HydrophobicContact CE-CE1 3.99Å; M88-Y115 HydrophobicContact CE-CG 3.55Å; M88-Y115 HydrophobicContact CG-CD1 4.24Å; M88-Y115 HydrophobicContact CG-CD2 3.71Å; M88-Y115 HydrophobicContact CG-CE1 4.26Å; M88-Y115 HydrophobicContact CG-CE2 3.76Å; M88-Y115 HydrophobicContact CG-CG 3.96Å; M88-L118 HydrophobicContact CE-CD1 4.46Å; M88-L120 HydrophobicContact CB-CD1 4.39Å; M88-L120 HydrophobicContact CE-CD1 3.66Å
89G95.5Very high83.4Confident0 Ų042.6 Ų42.60%025%0.248CC..EExtended strand (participates in β ladder)trans-179.5166.8-176.500000109.8L46 S110L46-G89 PolarHBondContact N-O 3.05Å; G89-S110 CarbonylContact C-O 3.46Å; G89-S110 WeakPolarHBondContact CA-O 3.33Å
90Y96.8Very high85.4Confident0 Ų041.9 Ų41.90%024%0.24CC..EExtended strand (participates in β ladder)trans-147.9163.4173.368.2-92.2000110.5F7 F15 I18 N19 Y32 R44 M92 A108 S110F7-Y90 HydrophobicContact CD2-CG 4.45Å; F7-Y90 HydrophobicContact CE2-CD2 4.41Å; F7-Y90 HydrophobicContact CE2-CG 4.03Å; F15-Y90 HydrophobicContact CB-CD1 4.47Å; F15-Y90 HydrophobicContact CB-CE1 4.24Å; F15-Y90 HydrophobicContact CD2-CE1 4.11Å; I18-Y90 HydrophobicContact CB-CD1 4.45Å; I18-Y90 HydrophobicContact CB-CE1 4.22Å; I18-Y90 HydrophobicContact CD1-CD1 4.03Å; I18-Y90 HydrophobicContact CG2-CD1 3.88Å; I18-Y90 HydrophobicContact CG2-CE1 3.62Å; N19-Y90 WeakPolarHBondContact OD1-CE1 3.37Å; N19-Y90 PolarHBondContact OD1-OH 2.92Å; Y32-Y90 AromaticContact CE1-CE2 3.88Å; Y32-Y90 HydrophobicContact CE1-CE2 3.88Å; Y32-Y90 PolarHBondContact OH-OH 3.33Å; R44-Y90 CarbonylContact O-C 3.5Å; R44-Y90 WeakPolarHBondContact O-CA 2.99Å; R44-Y90 WeakPolarHBondContact O-CB 3.43Å; Y90-M92 HydrophobicContact CD2-CG 3.91Å; Y90-M92 HydrophobicContact CE2-CG 3.85Å; Y90-M92 HydrophobicContact CE2-SD 3.95Å; Y90-A108 HydrophobicContact CE2-CB 4.11Å; Y90-S110 PolarHBondContact N-O 3.09Å; Y90-S110 PolarHBondContact O-N 2.98Å
91M97.4Very high87.4Confident1 Ų141.4 Ų41.41%0.00524%0.238CC..EExtended strand (participates in β ladder)trans-129.2136.7170.4-179.9178.371.200109.5Y42 M43 R44 A108 L109 L124 L128Y42-M91 WeakPolarHBondContact O-CE 3.46Å; M43-M91 WeakPolarHBondContact CA-O 3.44Å; R44-M91 HydrophobicContact CB-CE 4.33Å; R44-M91 HydrophobicContact CG-CE 4.06Å; R44-M91 PolarHBondContact N-O 2.84Å; R44-M91 PolarHBondContact O-N 3.13Å; M91-A108 CarbonylContact C-O 3.51Å; M91-A108 VanDerWaalsContact CA-O 3.31Å; M91-A108 WeakPolarHBondContact CA-O 3.05Å; M91-L109 HydrophobicContact CB-CG 4.46Å; M91-L109 HydrophobicContact CG-CB 4.49Å; M91-L109 HydrophobicContact CG-CD1 4.36Å; M91-L109 HydrophobicContact CG-CG 4.48Å; M91-L109 HydrophobicContact SD-CD1 4.16Å; M91-L124 HydrophobicContact CB-CB 4.16Å; M91-L124 HydrophobicContact CB-CD1 4.1Å; M91-L124 HydrophobicContact CB-CD2 4Å; M91-L124 HydrophobicContact CB-CG 4.31Å; M91-L124 WeakPolarHBondContact CE-O 3.35Å; M91-L124 HydrophobicContact SD-CB 4.03Å; M91-L124 VanDerWaalsContact SD-O 3.33Å; M91-L128 HydrophobicContact CE-CB 3.71Å; M91-L128 HydrophobicContact CE-CD1 4.22Å; M91-L128 HydrophobicContact SD-CB 3.73Å; M91-L128 HydrophobicContact SD-CD1 4.14Å; M91-L128 HydrophobicContact SD-CD2 4.42Å; M91-L128 HydrophobicContact SD-CG 4.35Å
92M97Very high89.6Confident0 Ų042.6 Ų42.60%024%0.236CC..EExtended strand (participates in β ladder)trans-118129.6166.7-56.5175.361.300108.5F31 Y32 Y35 M43 Y90 T107 A108F31-M92 HydrophobicContact CD1-CE 4.09Å; F31-M92 HydrophobicContact CE1-CE 4.25Å; Y32-M92 HydrophobicContact CD1-CE 3.62Å; Y32-M92 HydrophobicContact CD1-CG 4.35Å; Y32-M92 HydrophobicContact CD1-SD 3.17Å; Y32-M92 WeakPolarHBondContact CD1-SD 3.47Å; Y32-M92 HydrophobicContact CE1-CE 4.05Å; Y32-M92 HydrophobicContact CE1-CG 4.33Å; Y32-M92 HydrophobicContact CE1-SD 3.05Å; Y32-M92 WeakPolarHBondContact CE1-SD 3.42Å; Y32-M92 HydrophobicContact CG-CE 4.08Å; Y32-M92 HydrophobicContact CG-SD 4.15Å; Y35-M92 HydrophobicContact CD1-CE 4.36Å; Y35-M92 HydrophobicContact CD2-CE 4.34Å; Y35-M92 HydrophobicContact CG-CE 3.96Å; M43-M92 HydrophobicContact CE-CB 4.38Å; M43-M92 HydrophobicContact CE-CE 4.13Å; M43-M92 HydrophobicContact CE-CG 3.71Å; M43-M92 HydrophobicContact CE-SD 4.44Å; M43-M92 VanDerWaalsContact SD-CA 3.58Å; M43-M92 HydrophobicContact SD-CB 3.66Å; M43-M92 HydrophobicContact SD-CE 4.38Å; M43-M92 HydrophobicContact SD-CG 3.64Å; Y90-M92 HydrophobicContact CD2-CG 3.91Å; Y90-M92 HydrophobicContact CE2-CG 3.85Å; Y90-M92 HydrophobicContact CE2-SD 3.95Å; M92-T107 PolarHBondContact O-N 3.41Å; M92-A108 HydrophobicContact CB-CB 4.08Å; M92-A108 HydrophobicContact CG-CB 4.19Å; M92-A108 PolarHBondContact N-O 3Å; M92-A108 PolarHBondContact O-N 3.45Å; M92-A108 HydrophobicContact SD-CB 4.01Å
93A98.2Very high91.6Very high0 Ų037.2 Ų37.20%020%0.198CC..EExtended strand (participates in β ladder)trans-149.8163.8177.300000110.6Y42 H105 L128Y42-A93 VanDerWaalsContact CB-O 3.23Å; Y42-A93 WeakPolarHBondContact CB-O 3.14Å; Y42-A93 HydrophobicContact CD1-CB 4.21Å; Y42-A93 HydrophobicContact CG-CB 4.16Å; A93-H105 CarbonylContact C-O 3.58Å; A93-H105 WeakPolarHBondContact CA-O 3.33Å; A93-H105 WeakPolarHBondContact CB-O 3.4Å; A93-L128 HydrophobicContact CB-CD1 3.17Å
94K97.9Very high93.5Very high10 Ų1034 Ų344%0.04318%0.178CC..EExtended strand (participates in β ladder)trans-131.7167176.655.2174.3165.9160.60109.9Y35 W39 E96 G104 H105 P210Y35-K94 HydrophobicContact CD1-CB 4.43Å; Y35-K94 HydrophobicContact CE1-CB 3.81Å; Y35-K94 HydrophobicContact CE1-CD 4.09Å; Y35-K94 HydrophobicContact CE1-CG 3.95Å; Y35-K94 WeakPolarHBondContact OH-CD 3.37Å; Y35-K94 WeakPolarHBondContact OH-CE 3.21Å; W39-K94 HydrophobicContact CD2-CB 3.5Å; W39-K94 VanDerWaalsContact CD2-CB 3.5Å; W39-K94 HydrophobicContact CE3-CB 3.62Å; W39-K94 HydrophobicContact CG-CB 4.07Å; W39-K94 HydrophobicContact CH2-CB 3.95Å; W39-K94 HydrophobicContact CH2-CD 4.13Å; W39-K94 HydrophobicContact CZ2-CB 3.83Å; W39-K94 HydrophobicContact CZ2-CD 4.47Å; W39-K94 HydrophobicContact CZ3-CB 3.85Å; W39-K94 HydrophobicContact CZ3-CD 4.41Å; K94-E96 VanDerWaalsContact CE-CD 3.41Å; K94-E96 WeakPolarHBondContact CE-OE1 3.44Å; K94-E96 WeakPolarHBondContact CE-OE2 3.18Å; K94-E96 IonicContact NZ-OE1 3.01Å; K94-E96 PolarHBondContact NZ-OE1 3.05Å; K94-E96 IonicContact NZ-OE2 3.96Å; K94-E96 PolarHBondContact NZ-OE2 3.45Å; K94-G104 CarbonylContact O-C 3.47Å; K94-G104 WeakPolarHBondContact O-CA 3.42Å; K94-H105 HydrophobicContact CG-CB 4.03Å; K94-H105 PolarHBondContact N-O 3.28Å; K94-H105 PolarHBondContact O-N 3.09Å; K94-P210 PolarHBondContact NZ-O 3.31Å
95S97.7Very high95.1Very high8 Ų834 Ų346%0.05618%0.177CC..EExtended strand (participates in β ladder)trans-114.5133.6159.249.10000109.2W39 W102 H103 K135W39-S95 PolarHBondContact NE1-O 2.84Å; S95-W102 WeakPolarHBondContact OG-CH2 3.34Å; S95-W102 WeakPolarHBondContact OG-CZ2 3.47Å; S95-H103 CarbonylContact C-O 3.56Å; S95-H103 WeakPolarHBondContact CA-O 3.49Å; S95-K135 PolarHBondContact OG-NZ 3Å
96E97Very high96.1Very high30 Ų3030.5 Ų30.514%0.1416%0.162CC..EExtended strand (participates in β ladder)trans-150179.4-17771.2-171.9151.300112.5K94 W102 H103 H105 H209K94-E96 VanDerWaalsContact CE-CD 3.41Å; K94-E96 WeakPolarHBondContact CE-OE1 3.44Å; K94-E96 WeakPolarHBondContact CE-OE2 3.18Å; K94-E96 IonicContact NZ-OE1 3.01Å; K94-E96 PolarHBondContact NZ-OE1 3.05Å; K94-E96 IonicContact NZ-OE2 3.96Å; K94-E96 PolarHBondContact NZ-OE2 3.45Å; E96-W102 VanDerWaalsContact C-CE3 3.42Å; E96-W102 CarbonylContact O-C 3.58Å; E96-W102 WeakPolarHBondContact O-CA 3.46Å; E96-H103 PolarHBondContact N-O 3.08Å; E96-H103 PolarHBondContact O-N 3.01Å; E96-H103 PolarHBondContact O-ND1 3.35Å; E96-H103 IonicContact OE1-NE2 2.68Å; E96-H105 IonicContact OE1-CG 2.99Å; E96-H209 HydrophobicContact CG-CB 4.17Å
97G96.1Very high96.5Very high5 Ų526.9 Ų26.95%0.05215%0.15CC..  trans89.8-174.4-174.900000113.8H209G97-H209 WeakPolarHBondContact CA-NE2 3.05Å
98H94.7Very high96.7Very high159 Ų15927.1 Ų27.174%0.73615%0.152SC*.SBendtrans-146.1150.2-179.4-63.7-70.4000110.8V100 D101H98-V100 PolarHBondContact O-N 3.25Å; H98-D101 PolarHBondContact O-N 3.41Å
99G95Very high96.8Very high58 Ų5828 Ų2860%0.59816%0.157SC*.G310 helixtrans59.5-124.717800000112D101 W102 Y138G99-D101 PolarHBondContact O-N 3.16Å; G99-W102 WeakPolarHBondContact O-CB 3.03Å; G99-W102 PolarHBondContact O-N 2.96Å; G99-Y138 VanDerWaalsContact O-CE2 3.22Å; G99-Y138 WeakPolarHBondContact O-CE2 3.32Å
100V95.1Very high96.8Very high86 Ų8628.4 Ų28.452%0.52116%0.16SC..G310 helixtrans-74.4-13.3178.5-61.20000113.4H98 Y138H98-V100 PolarHBondContact O-N 3.25Å; V100-Y138 HydrophobicContact CB-CD1 4.33Å; V100-Y138 HydrophobicContact CB-CE1 4.16Å; V100-Y138 HydrophobicContact CG1-CE1 3.96Å; V100-Y138 WeakPolarHBondContact O-CB 3.37Å
101D95.5Very high96.7Very high80 Ų8029.2 Ų29.243%0.42816%0.164SC..G310 helixtrans-93.34.7176.2-60.9-47.8000112.2H98 G99 H103H98-D101 PolarHBondContact O-N 3.41Å; G99-D101 PolarHBondContact O-N 3.16Å; D101-H103 PolarHBondContact O-N 2.94Å; D101-H103 PolarHBondContact O-ND1 3.34Å
102W97.9Very high96.4Very high79 Ų7929.1 Ų29.130%0.29916%0.164SC..  trans-67.1115.3174.1179.7-116.2000110.6S95 E96 G99 K135 C137 Y138S95-W102 WeakPolarHBondContact OG-CH2 3.34Å; S95-W102 WeakPolarHBondContact OG-CZ2 3.47Å; E96-W102 VanDerWaalsContact C-CE3 3.42Å; E96-W102 CarbonylContact O-C 3.58Å; E96-W102 WeakPolarHBondContact O-CA 3.46Å; G99-W102 WeakPolarHBondContact O-CB 3.03Å; G99-W102 PolarHBondContact O-N 2.96Å; W102-K135 PolarHBondContact NE1-O 2.89Å; W102-C137 CarbonylContact O-C 3.58Å; W102-C137 WeakPolarHBondContact O-CA 3.41Å; W102-Y138 PolarHBondContact O-N 3.41Å
103H98.4Very high96.1Very high3 Ų332.2 Ų32.21%0.01418%0.184CC..EExtended strand (participates in β ladder)trans-144.9166.2-171.467-76.7000112.8S95 E96 D101 C137 Y139 D141 H209S95-H103 CarbonylContact C-O 3.56Å; S95-H103 WeakPolarHBondContact CA-O 3.49Å; E96-H103 PolarHBondContact N-O 3.08Å; E96-H103 PolarHBondContact O-N 3.01Å; E96-H103 PolarHBondContact O-ND1 3.35Å; E96-H103 IonicContact OE1-NE2 2.68Å; D101-H103 PolarHBondContact O-N 2.94Å; D101-H103 PolarHBondContact O-ND1 3.34Å; H103-C137 VanDerWaalsContact C-SG 3.52Å; H103-Y139 VanDerWaalsContact CA-O 3.28Å; H103-Y139 WeakPolarHBondContact CA-O 3.45Å; H103-Y139 HydrophobicContact CB-CD1 3.86Å; H103-Y139 HydrophobicContact CB-CD2 3.57Å; H103-Y139 HydrophobicContact CB-CE1 3.77Å; H103-Y139 HydrophobicContact CB-CE2 3.46Å; H103-Y139 VanDerWaalsContact CB-CE2 3.46Å; H103-Y139 HydrophobicContact CB-CG 3.77Å; H103-Y139 WeakPolarHBondContact CB-O 3.27Å; H103-Y139 AromaticContact CD2-CE2 3.67Å; H103-Y139 AromaticContact CG-CE2 3.42Å; H103-Y139 VanDerWaalsContact CG-CE2 3.42Å; H103-Y139 AromaticContact CG-CZ 3.54Å; H103-Y139 AromaticContact ND1-CE2 3.98Å; H103-Y139 AromaticContact ND1-CZ 3.68Å; H103-Y139 PolarHBondContact ND1-OH 2.86Å; H103-D141 IonicContact CD2-OD1 3.22Å; H103-D141 PolarHBondContact CD2-OD1 3.05Å; H103-D141 IonicContact CD2-OD2 3.41Å; H103-D141 IonicContact NE2-OD1 3.44Å; H103-D141 PolarHBondContact NE2-OD1 3.13Å; H103-D141 IonicContact NE2-OD2 3.95Å; H103-H209 AromaticContact CE1-CD2 3.74Å
104G98.4Very high95.6Very high0 Ų036.7 Ų36.70%021%0.205CC..EExtended strand (participates in β ladder)trans-94.9135167.100000110.4K94 Y139 V140 D141K94-G104 CarbonylContact O-C 3.47Å; K94-G104 WeakPolarHBondContact O-CA 3.42Å; G104-Y139 PolarHBondContact N-O 2.91Å; G104-V140 CarbonylContact O-C 3.56Å; G104-V140 WeakPolarHBondContact O-CA 3.21Å; G104-V140 WeakPolarHBondContact O-CG1 3.33Å; G104-D141 PolarHBondContact O-N 3.03Å
105H98.3Very high95.2Very high9 Ų937.9 Ų37.94%0.04221%0.209CC..EExtended strand (participates in β ladder)trans-121.9127.6-177.9179.577.1000111.2A93 K94 E96 T107 D141 F143A93-H105 CarbonylContact C-O 3.58Å; A93-H105 WeakPolarHBondContact CA-O 3.33Å; A93-H105 WeakPolarHBondContact CB-O 3.4Å; K94-H105 HydrophobicContact CG-CB 4.03Å; K94-H105 PolarHBondContact N-O 3.28Å; K94-H105 PolarHBondContact O-N 3.09Å; E96-H105 IonicContact OE1-CG 2.99Å; H105-T107 PolarHBondContact O-N 3.09Å; H105-D141 VanDerWaalsContact CA-OD1 3.23Å; H105-D141 WeakPolarHBondContact CA-OD1 3.39Å; H105-D141 VanDerWaalsContact CB-OD1 3.25Å; H105-D141 WeakPolarHBondContact CB-OD1 3.39Å; H105-D141 IonicContact CE1-OD1 3.84Å; H105-D141 IonicContact CG-OD1 3.3Å; H105-D141 VanDerWaalsContact ND1-CG 3.32Å; H105-D141 IonicContact ND1-OD1 2.7Å; H105-D141 PolarHBondContact ND1-OD1 2.86Å; H105-D141 IonicContact ND1-OD2 3.67Å; H105-D141 PolarHBondContact ND1-OD2 3.03Å; H105-F143 AromaticContact CE1-CD2 3.49Å; H105-F143 VanDerWaalsContact CE1-CD2 3.49Å; H105-F143 WeakPolarHBondContact CE1-CD2 3.21Å; H105-F143 AromaticContact CE1-CE2 3.45Å; H105-F143 VanDerWaalsContact CE1-CE2 3.45Å; H105-F143 WeakPolarHBondContact CE1-CE2 3.28Å
106V98.1Very high94.8Very high10 Ų1041.9 Ų41.96%0.06122%0.223CC..EExtended strand (participates in β ladder)trans-80.6111172.1-174.50000110.1L109 M125 L128 D141 L142V106-L109 HydrophobicContact CG1-CB 3.74Å; V106-M125 HydrophobicContact CG2-CE 3.98Å; V106-M125 HydrophobicContact CG2-SD 3.84Å; V106-L128 HydrophobicContact CG2-CD1 4.4Å; V106-L128 HydrophobicContact CG2-CD2 3.28Å; V106-L128 HydrophobicContact CG2-CG 4.48Å; V106-D141 PolarHBondContact N-O 3.14Å; V106-L142 HydrophobicContact CB-CB 3.74Å; V106-L142 HydrophobicContact CG2-CB 4.05Å; V106-L142 HydrophobicContact CG2-CD2 4.46Å
107T96Very high94.4Very high18 Ų1850.1 Ų50.111%0.1125%0.253CS..EExtended strand (participates in β ladder)trans-83.9-40.8175.2-55.40000111.7Y27 F31 Y35 M92 H105Y27-T107 HydrophobicContact CE2-CG2 4.35Å; Y27-T107 PolarHBondContact OH-O 3.13Å; Y27-T107 VanDerWaalsContact OH-O 3.14Å; F31-T107 HydrophobicContact CE1-CG2 3.67Å; F31-T107 HydrophobicContact CZ-CG2 3.95Å; Y35-T107 HydrophobicContact CE1-CG2 4.03Å; Y35-T107 WeakPolarHBondContact CE1-OG1 3.31Å; Y35-T107 PolarHBondContact OH-OG1 3.34Å; M92-T107 PolarHBondContact O-N 3.41Å; H105-T107 PolarHBondContact O-N 3.09Å
108A95.1Very high94.2Very high7 Ų754.9 Ų54.96%0.05828%0.277CS..EExtended strand (participates in β ladder)trans-149.8135.6175.100000109.8Y27 Y90 M91 M92Y27-A108 HydrophobicContact CE2-CB 4.11Å; Y90-A108 HydrophobicContact CE2-CB 4.11Å; M91-A108 CarbonylContact C-O 3.51Å; M91-A108 VanDerWaalsContact CA-O 3.31Å; M91-A108 WeakPolarHBondContact CA-O 3.05Å; M92-A108 HydrophobicContact CB-CB 4.08Å; M92-A108 HydrophobicContact CG-CB 4.19Å; M92-A108 PolarHBondContact N-O 3Å; M92-A108 PolarHBondContact O-N 3.45Å; M92-A108 HydrophobicContact SD-CB 4.01Å
109L96.3Very high94.1Very high26 Ų2657.1 Ų57.114%0.13628%0.279CS..EExtended strand (participates in β ladder)trans-143.8114.9170.2-173.5163.2000108.7M91 V106 A121 L124 M125M91-L109 HydrophobicContact CB-CG 4.46Å; M91-L109 HydrophobicContact CG-CB 4.49Å; M91-L109 HydrophobicContact CG-CD1 4.36Å; M91-L109 HydrophobicContact CG-CG 4.48Å; M91-L109 HydrophobicContact SD-CD1 4.16Å; V106-L109 HydrophobicContact CG1-CB 3.74Å; L109-A121 HydrophobicContact CD2-CB 3.65Å; L109-L124 HydrophobicContact CD1-CB 3.97Å; L109-L124 HydrophobicContact CD2-CD1 4.47Å; L109-L124 HydrophobicContact CG-CB 4.39Å; L109-L124 HydrophobicContact CG-CD1 4.22Å; L109-M125 HydrophobicContact CD1-CG 3.67Å; L109-M125 HydrophobicContact CD1-SD 3.33Å; L109-M125 WeakPolarHBondContact CD1-SD 3.36Å
110S95.1Very high94.1Very high8 Ų854.7 Ų54.76%0.05625%0.252CS..EExtended strand (participates in β ladder)trans-141.1141.4-173.9-66.50000111.9T24 G89 Y90T24-S110 WeakPolarHBondContact CB-OG 3.37Å; T24-S110 WeakPolarHBondContact CG2-OG 3.26Å; T24-S110 VanDerWaalsContact OG1-CB 3.3Å; T24-S110 WeakPolarHBondContact OG1-CB 3.17Å; T24-S110 PolarHBondContact OG1-OG 3.15Å; G89-S110 CarbonylContact C-O 3.46Å; G89-S110 WeakPolarHBondContact CA-O 3.33Å; Y90-S110 PolarHBondContact N-O 3.09Å; Y90-S110 PolarHBondContact O-N 2.98Å
111V94.9Very high94.2Very high16 Ų1651.5 Ų51.510%0.09723%0.234CC..EExtended strand (participates in β ladder)trans-127.5128.2176.2177.70000107.6L46 L120 A121L46-V111 HydrophobicContact CD1-CG2 4.33Å; V111-L120 HydrophobicContact CG1-CB 4.16Å; V111-L120 HydrophobicContact CG1-CD1 3.97Å; V111-L120 HydrophobicContact CG2-CB 3.92Å; V111-A121 HydrophobicContact CG2-CB 4.29Å
112A92Very high94.2Very high0 Ų049.5 Ų49.50%023%0.225CC..  trans-57.2143.5-178.900000110.4I18 M88 E114 Y115I18-A112 HydrophobicContact CG1-CB 3.8Å; M88-A112 PolarHBondContact O-N 3.03Å; A112-E114 HydrophobicContact CB-CG 4.42Å; A112-E114 WeakPolarHBondContact CB-OE2 3.47Å; A112-E114 PolarHBondContact O-N 3.29Å; A112-E114 VanDerWaalsContact O-N 3.11Å; A112-Y115 HydrophobicContact CB-CD2 3.86Å; A112-Y115 HydrophobicContact CB-CE2 4.34Å; A112-Y115 PolarHBondContact O-N 3.25Å
113P89.9Confident94.1Very high65 Ų6549.1 Ų49.142%0.42223%0.227SC..G310 helixtrans-49.7-40.2-175.9-3036.5000114.6Y115 R116P113-Y115 PolarHBondContact O-N 3.05Å; P113-R116 WeakPolarHBondContact O-CG 3.12Å; P113-R116 PolarHBondContact O-N 2.69Å
114E88.3Confident94.1Very high93 Ų9349 Ų4944%0.43523%0.226SC..G310 helixtrans-67.6-14.4-179.563.9-90-152.800114.8N17 R86 A112N17-E114 PolarHBondContact ND2-OE1 3.31Å; R86-E114 IonicContact CZ-OE1 3.77Å; R86-E114 IonicContact NE-OE1 3.39Å; R86-E114 IonicContact NH2-OE1 3.99Å; R86-E114 PolarHBondContact NH2-OE1 2.99Å; A112-E114 HydrophobicContact CB-CG 4.42Å; A112-E114 WeakPolarHBondContact CB-OE2 3.47Å; A112-E114 PolarHBondContact O-N 3.29Å; A112-E114 VanDerWaalsContact O-N 3.11Å
115Y89.3Confident94.1Very high35 Ų3549 Ų4914%0.13723%0.226CC..G310 helixtrans-115.214-179.3-54.3-58.5000113.7R86 M88 A112 P113 L120R86-Y115 WeakPolarHBondContact CD-OH 3.37Å; M88-Y115 HydrophobicContact CB-CD2 3.49Å; M88-Y115 VanDerWaalsContact CB-CD2 3.49Å; M88-Y115 HydrophobicContact CB-CE2 3.94Å; M88-Y115 HydrophobicContact CB-CG 3.89Å; M88-Y115 HydrophobicContact CE-CD1 3.38Å; M88-Y115 HydrophobicContact CE-CD2 4.29Å; M88-Y115 HydrophobicContact CE-CE1 3.99Å; M88-Y115 HydrophobicContact CE-CG 3.55Å; M88-Y115 HydrophobicContact CG-CD1 4.24Å; M88-Y115 HydrophobicContact CG-CD2 3.71Å; M88-Y115 HydrophobicContact CG-CE1 4.26Å; M88-Y115 HydrophobicContact CG-CE2 3.76Å; M88-Y115 HydrophobicContact CG-CG 3.96Å; A112-Y115 HydrophobicContact CB-CD2 3.86Å; A112-Y115 HydrophobicContact CB-CE2 4.34Å; A112-Y115 PolarHBondContact O-N 3.25Å; P113-Y115 PolarHBondContact O-N 3.05Å; Y115-L120 WeakPolarHBondContact O-CD1 3.44Å
116R89.7Confident94.1Very high93 Ų9352.9 Ų52.935%0.35125%0.247SC..THydrogen-bonded Turntrans-70167.1176.8-69.1-179.4178-179.4-3.9111.8D21 P113 L118D21-R116 IonicContact OD1-NH2 3.78Å; D21-R116 PolarHBondContact OD1-NH2 2.85Å; D21-R116 IonicContact OD2-CZ 3.41Å; D21-R116 IonicContact OD2-NH1 2.86Å; D21-R116 PolarHBondContact OD2-NH1 3.21Å; D21-R116 IonicContact OD2-NH2 2.9Å; D21-R116 PolarHBondContact OD2-NH2 2.74Å; P113-R116 WeakPolarHBondContact O-CG 3.12Å; P113-R116 PolarHBondContact O-N 2.69Å; R116-L118 PolarHBondContact O-N 2.82Å; R116-L118 VanDerWaalsContact O-N 3.1Å
117R89.1Confident94Very high203 Ų20354.5 Ų54.577%0.76625%0.254SS*.THydrogen-bonded Turntrans62.711.7179.7-49.5-60.6-174.9176.2-0114.8
118L90.3Very high94.1Very high104 Ų10453.7 Ų53.755%0.54525%0.249SC..SBendtrans-99.614.8173.6-60.8178.6000113M88 R116 L120M88-L118 HydrophobicContact CE-CD1 4.46Å; R116-L118 PolarHBondContact O-N 2.82Å; R116-L118 VanDerWaalsContact O-N 3.1Å; L118-L120 HydrophobicContact CB-CD1 4.29Å; L118-L120 HydrophobicContact CB-CD2 4.3Å; L118-L120 HydrophobicContact CB-CG 3.88Å; L118-L120 PolarHBondContact O-N 2.9Å; L118-L120 VanDerWaalsContact O-N 3.16Å
119R93.9Very high94.3Very high207 Ų20754.3 Ų54.378%0.78125%0.25SS*.SBendtrans55.327.5-176.8-59-174.2176.6-177.7-1.2114.5T122 Q123R119-T122 WeakPolarHBondContact O-CB 3.41Å; R119-T122 PolarHBondContact O-N 3.36Å; R119-Q123 PolarHBondContact O-N 2.76Å
120L95.2Very high94.4Very high7 Ų758.2 Ų58.24%0.03727%0.268CS..Hα-helixtrans-68-41-179.5-65.6-173.5000113.5V2 L46 M88 V111 Y115 L118 T122 Q123 L124V2-L120 HydrophobicContact CB-CD2 4.12Å; V2-L120 HydrophobicContact CG1-CD2 4.08Å; V2-L120 HydrophobicContact CG2-CD2 3.83Å; L46-L120 HydrophobicContact CD1-CB 3.64Å; L46-L120 HydrophobicContact CD1-CD1 4.25Å; L46-L120 HydrophobicContact CD1-CD2 4.48Å; L46-L120 HydrophobicContact CD1-CG 4.3Å; M88-L120 HydrophobicContact CB-CD1 4.39Å; M88-L120 HydrophobicContact CE-CD1 3.66Å; V111-L120 HydrophobicContact CG1-CB 4.16Å; V111-L120 HydrophobicContact CG1-CD1 3.97Å; V111-L120 HydrophobicContact CG2-CB 3.92Å; Y115-L120 WeakPolarHBondContact O-CD1 3.44Å; L118-L120 HydrophobicContact CB-CD1 4.29Å; L118-L120 HydrophobicContact CB-CD2 4.3Å; L118-L120 HydrophobicContact CB-CG 3.88Å; L118-L120 PolarHBondContact O-N 2.9Å; L118-L120 VanDerWaalsContact O-N 3.16Å; L120-T122 VanDerWaalsContact C-N 3.3Å; L120-T122 PolarHBondContact O-N 3.09Å; L120-Q123 WeakPolarHBondContact O-CB 3.49Å; L120-Q123 PolarHBondContact O-N 3.39Å; L120-L124 PolarHBondContact O-N 2.91Å
121A95.6Very high94.6Very high18 Ų1858 Ų5815%0.14927%0.266CS..Hα-helixtrans-60.7-42.9173.700000111.3L109 V111 Q123 L124 M125L109-A121 HydrophobicContact CD2-CB 3.65Å; V111-A121 HydrophobicContact CG2-CB 4.29Å; A121-Q123 VanDerWaalsContact C-N 3.33Å; A121-Q123 PolarHBondContact O-N 2.82Å; A121-L124 PolarHBondContact O-N 3.36Å; A121-M125 WeakPolarHBondContact O-CG 3.48Å; A121-M125 PolarHBondContact O-N 3.02Å
122T96.5Very high94.7Very high38 Ų3857.2 Ų57.223%0.23326%0.262CS..Hα-helixtrans-57.7-45.2172.9-61.60000111.9R119 L120 L124 M125 L126 L158R119-T122 WeakPolarHBondContact O-CB 3.41Å; R119-T122 PolarHBondContact O-N 3.36Å; L120-T122 VanDerWaalsContact C-N 3.3Å; L120-T122 PolarHBondContact O-N 3.09Å; T122-L124 VanDerWaalsContact C-N 3.34Å; T122-L124 PolarHBondContact O-N 3.36Å; T122-M125 PolarHBondContact O-N 3.41Å; T122-L126 HydrophobicContact CG2-CD1 4.12Å; T122-L126 HydrophobicContact CG2-CG 4.44Å; T122-L126 WeakPolarHBondContact O-CG 3.38Å; T122-L126 PolarHBondContact O-N 3.28Å; T122-L158 HydrophobicContact CG2-CD2 3.55Å
123Q96.6Very high95Very high72 Ų7260.3 Ų60.334%0.33628%0.276SS..Hα-helixtrans-60.8-42.4178.4-174.3171.25.300112.2V4 R119 L120 A121 L126 E127V4-Q123 HydrophobicContact CG2-CG 3.88Å; R119-Q123 PolarHBondContact O-N 2.76Å; L120-Q123 WeakPolarHBondContact O-CB 3.49Å; L120-Q123 PolarHBondContact O-N 3.39Å; A121-Q123 VanDerWaalsContact C-N 3.33Å; A121-Q123 PolarHBondContact O-N 2.82Å; Q123-L126 PolarHBondContact O-N 3.35Å; Q123-E127 PolarHBondContact O-N 3.1Å
124L97.8Very high95.4Very high0 Ų064.7 Ų64.70%028%0.284CS..Hα-helixtrans-64-42.1175.6-71.4171.7000112.2R44 L46 M91 L109 L120 A121 T122 L126 E127 L128R44-L124 HydrophobicContact CB-CD2 3.72Å; L46-L124 HydrophobicContact CD1-CD1 3.52Å; L46-L124 HydrophobicContact CD1-CD2 4.33Å; L46-L124 HydrophobicContact CD1-CG 3.84Å; L46-L124 HydrophobicContact CD2-CD2 4.2Å; L46-L124 HydrophobicContact CD2-CG 4.29Å; L46-L124 HydrophobicContact CG-CD1 4.04Å; L46-L124 HydrophobicContact CG-CD2 3.97Å; L46-L124 HydrophobicContact CG-CG 4.02Å; M91-L124 HydrophobicContact CB-CB 4.16Å; M91-L124 HydrophobicContact CB-CD1 4.1Å; M91-L124 HydrophobicContact CB-CD2 4Å; M91-L124 HydrophobicContact CB-CG 4.31Å; M91-L124 WeakPolarHBondContact CE-O 3.35Å; M91-L124 HydrophobicContact SD-CB 4.03Å; M91-L124 VanDerWaalsContact SD-O 3.33Å; L109-L124 HydrophobicContact CD1-CB 3.97Å; L109-L124 HydrophobicContact CD2-CD1 4.47Å; L109-L124 HydrophobicContact CG-CB 4.39Å; L109-L124 HydrophobicContact CG-CD1 4.22Å; L120-L124 PolarHBondContact O-N 2.91Å; A121-L124 PolarHBondContact O-N 3.36Å; T122-L124 VanDerWaalsContact C-N 3.34Å; T122-L124 PolarHBondContact O-N 3.36Å; L124-L126 VanDerWaalsContact C-N 3.33Å; L124-L126 PolarHBondContact O-N 2.87Å; L124-E127 WeakPolarHBondContact O-CB 3.5Å; L124-E127 PolarHBondContact O-N 3.08Å; L124-L128 PolarHBondContact O-N 2.97Å
125M98.2Very high95.9Very high0 Ų062.9 Ų62.90%028%0.275CS..Hα-helixtrans-63.2-37.5175.9-69.7-56.9-65.200112.6V106 L109 A121 T122 L128 E129 L142 Y155 L158 Y160V106-M125 HydrophobicContact CG2-CE 3.98Å; V106-M125 HydrophobicContact CG2-SD 3.84Å; L109-M125 HydrophobicContact CD1-CG 3.67Å; L109-M125 HydrophobicContact CD1-SD 3.33Å; L109-M125 WeakPolarHBondContact CD1-SD 3.36Å; A121-M125 WeakPolarHBondContact O-CG 3.48Å; A121-M125 PolarHBondContact O-N 3.02Å; T122-M125 PolarHBondContact O-N 3.41Å; M125-L128 HydrophobicContact CE-CD2 3.71Å; M125-L128 WeakPolarHBondContact O-CB 3.45Å; M125-L128 PolarHBondContact O-N 3.48Å; M125-L128 HydrophobicContact SD-CD2 3.95Å; M125-E129 WeakPolarHBondContact O-CB 3.44Å; M125-E129 VanDerWaalsContact O-CG 3.26Å; M125-E129 WeakPolarHBondContact O-CG 3.1Å; M125-E129 PolarHBondContact O-N 2.83Å; M125-L142 HydrophobicContact CE-CD2 3.78Å; M125-Y155 HydrophobicContact CE-CD1 4.24Å; M125-Y155 HydrophobicContact CE-CE1 4.15Å; M125-Y155 HydrophobicContact CG-CD1 4.4Å; M125-Y155 HydrophobicContact CG-CE1 4.01Å; M125-Y155 HydrophobicContact SD-CD1 4.44Å; M125-Y155 HydrophobicContact SD-CE1 3.84Å; M125-L158 HydrophobicContact CB-CD1 3.75Å; M125-L158 HydrophobicContact CG-CD1 3.88Å; M125-Y160 HydrophobicContact CE-CE1 4.02Å; M125-Y160 HydrophobicContact CE-CE2 3.72Å; M125-Y160 WeakPolarHBondContact CE-OH 3.49Å
126L97.5Very high96.3Very high90 Ų9070.7 Ų70.747%0.47130%0.304SS..Hα-helixtrans-66.3-38.8176.5-67.8172.6000112T122 Q123 L124 L128 E129 E130T122-L126 HydrophobicContact CG2-CD1 4.12Å; T122-L126 HydrophobicContact CG2-CG 4.44Å; T122-L126 WeakPolarHBondContact O-CG 3.38Å; T122-L126 PolarHBondContact O-N 3.28Å; Q123-L126 PolarHBondContact O-N 3.35Å; L124-L126 VanDerWaalsContact C-N 3.33Å; L124-L126 PolarHBondContact O-N 2.87Å; L126-L128 VanDerWaalsContact C-N 3.35Å; L126-E129 PolarHBondContact O-N 3.49Å; L126-E130 WeakPolarHBondContact O-CB 3.47Å; L126-E130 PolarHBondContact O-N 2.83Å
127E97.5Very high96.7Very high45 Ų4566.2 Ų66.221%0.2129%0.287CS..Hα-helixtrans-64.5-38.7174.7-74.4-82.9163.100112.6V4 R44 Q123 L124 T131V4-E127 HydrophobicContact CG1-CG 4.23Å; R44-E127 IonicContact CZ-OE2 3.82Å; R44-E127 IonicContact NE-OE2 2.88Å; R44-E127 PolarHBondContact NE-OE2 3.41Å; R44-E127 IonicContact NH2-OE2 2.7Å; R44-E127 PolarHBondContact NH2-OE2 3.19Å; Q123-E127 PolarHBondContact O-N 3.1Å; L124-E127 WeakPolarHBondContact O-CB 3.5Å; L124-E127 PolarHBondContact O-N 3.08Å; E127-T131 WeakPolarHBondContact O-CB 3.41Å; E127-T131 PolarHBondContact O-N 3.5Å; E127-T131 PolarHBondContact O-OG1 3.25Å
128L98.3Very high97.2Very high0 Ų060 Ų600%026%0.264CS..Hα-helixtrans-61.2-53.9172.7175.585000110.6Y42 M91 A93 V106 L124 M125 L126 E130 T131 S132 V140Y42-L128 HydrophobicContact CD1-CD1 3.75Å; Y42-L128 HydrophobicContact CE1-CD1 3.92Å; M91-L128 HydrophobicContact CE-CB 3.71Å; M91-L128 HydrophobicContact CE-CD1 4.22Å; M91-L128 HydrophobicContact SD-CB 3.73Å; M91-L128 HydrophobicContact SD-CD1 4.14Å; M91-L128 HydrophobicContact SD-CD2 4.42Å; M91-L128 HydrophobicContact SD-CG 4.35Å; A93-L128 HydrophobicContact CB-CD1 3.17Å; V106-L128 HydrophobicContact CG2-CD1 4.4Å; V106-L128 HydrophobicContact CG2-CD2 3.28Å; V106-L128 HydrophobicContact CG2-CG 4.48Å; L124-L128 PolarHBondContact O-N 2.97Å; M125-L128 HydrophobicContact CE-CD2 3.71Å; M125-L128 WeakPolarHBondContact O-CB 3.45Å; M125-L128 PolarHBondContact O-N 3.48Å; M125-L128 HydrophobicContact SD-CD2 3.95Å; L126-L128 VanDerWaalsContact C-N 3.35Å; L128-E130 VanDerWaalsContact C-N 3.33Å; L128-E130 PolarHBondContact O-N 2.98Å; L128-T131 PolarHBondContact O-N 3.02Å; L128-T131 VanDerWaalsContact O-N 3.1Å; L128-S132 WeakPolarHBondContact O-CB 3.47Å; L128-S132 PolarHBondContact O-N 3.46Å; L128-S132 PolarHBondContact O-OG 3.11Å; L128-S132 VanDerWaalsContact O-OG 3.09Å; L128-V140 HydrophobicContact CD2-CG1 3.36Å; L128-V140 HydrophobicContact CG-CG1 4.09Å
129E98.5Very high97.5Very high21 Ų2155.2 Ų55.210%0.09824%0.239CC..Hα-helixtrans-55.7-46.9179.1-73.1174-164.800111.1M125 L126 T131 S132 E133 V140 Y160 K184M125-E129 WeakPolarHBondContact O-CB 3.44Å; M125-E129 VanDerWaalsContact O-CG 3.26Å; M125-E129 WeakPolarHBondContact O-CG 3.1Å; M125-E129 PolarHBondContact O-N 2.83Å; L126-E129 PolarHBondContact O-N 3.49Å; E129-T131 VanDerWaalsContact C-N 3.33Å; E129-T131 PolarHBondContact O-N 3.34Å; E129-S132 PolarHBondContact O-N 3.3Å; E129-E133 WeakPolarHBondContact O-CB 2.98Å; E129-E133 WeakPolarHBondContact O-CG 3.44Å; E129-E133 PolarHBondContact O-N 2.53Å; E129-V140 HydrophobicContact CG-CG2 4.34Å; E129-Y160 WeakPolarHBondContact OE1-CE2 3.27Å; E129-Y160 PolarHBondContact OE1-OH 3.02Å; E129-K184 WeakPolarHBondContact OE1-CD 3.35Å; E129-K184 IonicContact OE1-NZ 3.71Å; E129-K184 PolarHBondContact OE1-NZ 2.84Å; E129-K184 IonicContact OE2-NZ 3.68Å; E129-K184 PolarHBondContact OE2-NZ 2.9Å
130E98.3Very high97.8Very high107 Ų10745.3 Ų45.350%0.520%0.202SC..Hα-helixtrans-61.6-40.9176.9-176.5-178.5173.200112.2L126 L128 E133 R134L126-E130 WeakPolarHBondContact O-CB 3.47Å; L126-E130 PolarHBondContact O-N 2.83Å; L128-E130 VanDerWaalsContact C-N 3.33Å; L128-E130 PolarHBondContact O-N 2.98Å; E130-E133 PolarHBondContact O-N 2.94Å; E130-R134 WeakPolarHBondContact O-CG 3.43Å; E130-R134 PolarHBondContact O-N 3.27Å; E130-R134 VanDerWaalsContact O-N 3.08Å; E130-R134 PolarHBondContact O-NE 3.38Å
131T98.3Very high97.9Very high4 Ų445.2 Ų45.23%0.02520%0.201CC..Hα-helixtrans-68.4-38177.7-58.40000111.7E41 Y42 E127 L128 E129 R134 K135E41-T131 HydrophobicContact CB-CG2 4.29Å; E41-T131 HydrophobicContact CG-CG2 3.9Å; Y42-T131 HydrophobicContact CD1-CG2 3.69Å; Y42-T131 HydrophobicContact CE1-CG2 3.48Å; Y42-T131 VanDerWaalsContact CE1-CG2 3.48Å; Y42-T131 HydrophobicContact CE2-CG2 4.48Å; Y42-T131 HydrophobicContact CG-CG2 4.28Å; E127-T131 WeakPolarHBondContact O-CB 3.41Å; E127-T131 PolarHBondContact O-N 3.5Å; E127-T131 PolarHBondContact O-OG1 3.25Å; L128-T131 PolarHBondContact O-N 3.02Å; L128-T131 VanDerWaalsContact O-N 3.1Å; E129-T131 VanDerWaalsContact C-N 3.33Å; E129-T131 PolarHBondContact O-N 3.34Å; T131-R134 PolarHBondContact O-N 2.6Å; T131-R134 PolarHBondContact OG1-NH2 2.87Å; T131-K135 WeakPolarHBondContact O-CG 3.35Å; T131-K135 PolarHBondContact O-N 2.84Å
132S98.6Very high98Very high0 Ų044.4 Ų44.40%019%0.194CC..Hα-helixtrans-68.7-38.7175.2-62.60000112.4Y42 L128 E129 K135 R136 C137Y42-S132 WeakPolarHBondContact CE1-OG 3.1Å; Y42-S132 WeakPolarHBondContact OH-CA 3.35Å; Y42-S132 PolarHBondContact OH-OG 2.9Å; L128-S132 WeakPolarHBondContact O-CB 3.47Å; L128-S132 PolarHBondContact O-N 3.46Å; L128-S132 PolarHBondContact O-OG 3.11Å; L128-S132 VanDerWaalsContact O-OG 3.09Å; E129-S132 PolarHBondContact O-N 3.3Å; S132-K135 CarbonylContact O-C 3.54Å; S132-K135 PolarHBondContact O-N 3.04Å; S132-K135 VanDerWaalsContact O-N 3.15Å; S132-R136 PolarHBondContact O-N 3.13Å; S132-R136 VanDerWaalsContact O-N 3.15Å; S132-C137 WeakPolarHBondContact O-CB 3.36Å; S132-C137 PolarHBondContact O-N 2.99Å
133E98.5Very high98.1Very high65 Ų6543.6 Ų43.630%0.30419%0.188SC..Hα-helixtrans-60.1-46.9172.5-78.4-72-175.300111.5E129 E130 K135 R136 L186 S187E129-E133 WeakPolarHBondContact O-CB 2.98Å; E129-E133 WeakPolarHBondContact O-CG 3.44Å; E129-E133 PolarHBondContact O-N 2.53Å; E130-E133 PolarHBondContact O-N 2.94Å; E133-K135 PolarHBondContact O-N 3.05Å; E133-R136 PolarHBondContact O-N 2.89Å; E133-L186 HydrophobicContact CG-CD1 4.23Å; E133-L186 HydrophobicContact CG-CD2 4.12Å; E133-L186 WeakPolarHBondContact OE1-CB 3.49Å; E133-S187 PolarHBondContact OE1-N 2.75Å; E133-S187 VanDerWaalsContact OE2-CB 3.32Å; E133-S187 WeakPolarHBondContact OE2-CB 3.33Å; E133-S187 PolarHBondContact OE2-OG 2.78Å
134R98.1Very high98.1Very high157 Ų15740.4 Ų40.459%0.59217%0.173SC*.Hα-helixtrans-59.7-30.7176-72.8-177-65175.21112.8E130 T131 R136E130-R134 WeakPolarHBondContact O-CG 3.43Å; E130-R134 PolarHBondContact O-N 3.27Å; E130-R134 VanDerWaalsContact O-N 3.08Å; E130-R134 PolarHBondContact O-NE 3.38Å; T131-R134 PolarHBondContact O-N 2.6Å; T131-R134 PolarHBondContact OG1-NH2 2.87Å; R134-R136 VanDerWaalsContact C-N 3.31Å
135K97.7Very high98Very high54 Ų5442.3 Ų42.324%0.23518%0.18CC..THydrogen-bonded Turntrans-86.94.9176-74.7178.9168.7-178.60114.2E41 Y42 S95 W102 T131 S132 E133 C137E41-K135 WeakPolarHBondContact OE1-CE 3.01Å; E41-K135 IonicContact OE1-NZ 3.01Å; E41-K135 PolarHBondContact OE1-NZ 2.95Å; Y42-K135 HydrophobicContact CE2-CD 3.89Å; S95-K135 PolarHBondContact OG-NZ 3Å; W102-K135 PolarHBondContact NE1-O 2.89Å; T131-K135 WeakPolarHBondContact O-CG 3.35Å; T131-K135 PolarHBondContact O-N 2.84Å; S132-K135 CarbonylContact O-C 3.54Å; S132-K135 PolarHBondContact O-N 3.04Å; S132-K135 VanDerWaalsContact O-N 3.15Å; E133-K135 PolarHBondContact O-N 3.05Å; K135-C137 PolarHBondContact O-N 2.87Å
136R97.9Very high97.9Very high199 Ų19943.6 Ų43.675%0.75119%0.191SC*.THydrogen-bonded Turntrans53.836-177.2-61.9-175.6154.5121.3-1.8112.9S132 E133 R134S132-R136 PolarHBondContact O-N 3.13Å; S132-R136 VanDerWaalsContact O-N 3.15Å; E133-R136 PolarHBondContact O-N 2.89Å; R134-R136 VanDerWaalsContact C-N 3.31Å
137C98.6Very high97.7Very high0 Ų041.9 Ų41.90%019%0.187CC..  trans-62142168.5-69.30000109.4W102 H103 S132 K135 L186W102-C137 CarbonylContact O-C 3.58Å; W102-C137 WeakPolarHBondContact O-CA 3.41Å; H103-C137 VanDerWaalsContact C-SG 3.52Å; S132-C137 WeakPolarHBondContact O-CB 3.36Å; S132-C137 PolarHBondContact O-N 2.99Å; K135-C137 PolarHBondContact O-N 2.87Å; C137-L186 HydrophobicContact CB-CD1 3.86Å; C137-L186 WeakPolarHBondContact O-CB 3.36Å
138Y98.3Very high97.6Very high72 Ų7241 Ų4128%0.28218%0.183SC..SBendtrans-74.8-33.2176.1-82.1-104.3000111.5G99 V100 W102 L186 A188 D189G99-Y138 VanDerWaalsContact O-CE2 3.22Å; G99-Y138 WeakPolarHBondContact O-CE2 3.32Å; V100-Y138 HydrophobicContact CB-CD1 4.33Å; V100-Y138 HydrophobicContact CB-CE1 4.16Å; V100-Y138 HydrophobicContact CG1-CE1 3.96Å; V100-Y138 WeakPolarHBondContact O-CB 3.37Å; W102-Y138 PolarHBondContact O-N 3.41Å; Y138-L186 PolarHBondContact O-N 3.13Å; Y138-A188 HydrophobicContact CD2-CB 4.35Å; Y138-A188 HydrophobicContact CG-CB 4.35Å; Y138-D189 HydrophobicContact CD1-CB 3.87Å; Y138-D189 HydrophobicContact CG-CB 4.46Å; Y138-D189 WeakPolarHBondContact O-CB 3.39Å
139Y98.6Very high97.5Very high3 Ų349 Ų491%0.01222%0.218CC..EExtended strand (participates in β ladder)trans-152.7173.917958.1-82.7000111.3H103 G104 D141 R183 K184 S194H103-Y139 VanDerWaalsContact CA-O 3.28Å; H103-Y139 WeakPolarHBondContact CA-O 3.45Å; H103-Y139 HydrophobicContact CB-CD1 3.86Å; H103-Y139 HydrophobicContact CB-CD2 3.57Å; H103-Y139 HydrophobicContact CB-CE1 3.77Å; H103-Y139 HydrophobicContact CB-CE2 3.46Å; H103-Y139 VanDerWaalsContact CB-CE2 3.46Å; H103-Y139 HydrophobicContact CB-CG 3.77Å; H103-Y139 WeakPolarHBondContact CB-O 3.27Å; H103-Y139 AromaticContact CD2-CE2 3.67Å; H103-Y139 AromaticContact CG-CE2 3.42Å; H103-Y139 VanDerWaalsContact CG-CE2 3.42Å; H103-Y139 AromaticContact CG-CZ 3.54Å; H103-Y139 AromaticContact ND1-CE2 3.98Å; H103-Y139 AromaticContact ND1-CZ 3.68Å; H103-Y139 PolarHBondContact ND1-OH 2.86Å; G104-Y139 PolarHBondContact N-O 2.91Å; Y139-D141 HydrophobicContact CD2-CB 4.14Å; Y139-D141 HydrophobicContact CE2-CB 4.1Å; Y139-R183 HydrophobicContact CD2-CG 4.2Å; Y139-R183 HydrophobicContact CE2-CG 4.42Å; Y139-R183 PolarHBondContact OH-NH1 2.79Å; Y139-K184 CarbonylContact C-O 3.53Å; Y139-K184 WeakPolarHBondContact CA-O 3.4Å; Y139-K184 VanDerWaalsContact CB-O 3.27Å; Y139-K184 WeakPolarHBondContact CB-O 3.22Å; Y139-S194 WeakPolarHBondContact CB-OG 3.33Å
140V98.6Very high97.2Very high0 Ų051 Ų510%023%0.229CC..EExtended strand (participates in β ladder)trans-118.9138.4163.8178.80000108.4G104 L128 E129 Y160 R183 K184 L186G104-V140 CarbonylContact O-C 3.56Å; G104-V140 WeakPolarHBondContact O-CA 3.21Å; G104-V140 WeakPolarHBondContact O-CG1 3.33Å; L128-V140 HydrophobicContact CD2-CG1 3.36Å; L128-V140 HydrophobicContact CG-CG1 4.09Å; E129-V140 HydrophobicContact CG-CG2 4.34Å; V140-Y160 HydrophobicContact CB-CE1 4.12Å; V140-Y160 WeakPolarHBondContact CB-OH 3.16Å; V140-Y160 HydrophobicContact CG1-CE1 3.98Å; V140-Y160 WeakPolarHBondContact CG1-OH 3.45Å; V140-Y160 WeakPolarHBondContact O-CE1 3.33Å; V140-R183 CarbonylContact O-C 3.47Å; V140-R183 WeakPolarHBondContact O-CA 3.48Å; V140-K184 PolarHBondContact N-O 2.83Å; V140-K184 PolarHBondContact O-N 2.99Å; V140-L186 HydrophobicContact CG2-CD1 3.84Å; V140-L186 HydrophobicContact CG2-CD2 4.16Å; V140-L186 HydrophobicContact CG2-CG 4.16Å
141D98.2Very high97Very high5 Ų546.2 Ų46.23%0.02721%0.209CC..EExtended strand (participates in β ladder)trans-128.2169.5173.883.2-25.1000113.4H103 G104 H105 V106 Y139 M182 R183H103-D141 IonicContact CD2-OD1 3.22Å; H103-D141 PolarHBondContact CD2-OD1 3.05Å; H103-D141 IonicContact CD2-OD2 3.41Å; H103-D141 IonicContact NE2-OD1 3.44Å; H103-D141 PolarHBondContact NE2-OD1 3.13Å; H103-D141 IonicContact NE2-OD2 3.95Å; G104-D141 PolarHBondContact O-N 3.03Å; H105-D141 VanDerWaalsContact CA-OD1 3.23Å; H105-D141 WeakPolarHBondContact CA-OD1 3.39Å; H105-D141 VanDerWaalsContact CB-OD1 3.25Å; H105-D141 WeakPolarHBondContact CB-OD1 3.39Å; H105-D141 IonicContact CE1-OD1 3.84Å; H105-D141 IonicContact CG-OD1 3.3Å; H105-D141 VanDerWaalsContact ND1-CG 3.32Å; H105-D141 IonicContact ND1-OD1 2.7Å; H105-D141 PolarHBondContact ND1-OD1 2.86Å; H105-D141 IonicContact ND1-OD2 3.67Å; H105-D141 PolarHBondContact ND1-OD2 3.03Å; V106-D141 PolarHBondContact N-O 3.14Å; Y139-D141 HydrophobicContact CD2-CB 4.14Å; Y139-D141 HydrophobicContact CE2-CB 4.1Å; D141-M182 CarbonylContact C-O 3.45Å; D141-M182 WeakPolarHBondContact CA-O 3.34Å; D141-R183 HydrophobicContact CB-CG 3.76Å
142L98.1Very high97Very high1 Ų147.4 Ų47.41%0.00521%0.214CC..EExtended strand (participates in β ladder)trans-160.8152.2174.162.697.2000110V106 M125 V144 Y155 Y160 M182V106-L142 HydrophobicContact CB-CB 3.74Å; V106-L142 HydrophobicContact CG2-CB 4.05Å; V106-L142 HydrophobicContact CG2-CD2 4.46Å; M125-L142 HydrophobicContact CE-CD2 3.78Å; L142-V144 HydrophobicContact CD1-CB 3.9Å; L142-V144 HydrophobicContact CD1-CG1 4.13Å; L142-Y155 HydrophobicContact CD1-CD2 3.56Å; L142-Y155 HydrophobicContact CD1-CE2 3.45Å; L142-Y155 VanDerWaalsContact CD1-CE2 3.45Å; L142-Y155 HydrophobicContact CD1-CG 4.16Å; L142-Y155 HydrophobicContact CD2-CD1 3.49Å; L142-Y155 VanDerWaalsContact CD2-CD1 3.49Å; L142-Y155 HydrophobicContact CD2-CD2 3.98Å; L142-Y155 HydrophobicContact CD2-CE1 3.53Å; L142-Y155 HydrophobicContact CD2-CE2 4Å; L142-Y155 HydrophobicContact CD2-CG 3.74Å; L142-Y155 HydrophobicContact CG-CD2 4.43Å; L142-Y155 HydrophobicContact CG-CE2 4.4Å; L142-Y160 HydrophobicContact CD2-CD1 4.12Å; L142-Y160 HydrophobicContact CD2-CE1 4.08Å; L142-M182 HydrophobicContact CD1-CB 4.11Å; L142-M182 HydrophobicContact CG-CB 4.13Å; L142-M182 PolarHBondContact N-O 2.69Å; L142-M182 PolarHBondContact O-N 3.04Å
143F97.2Very high96.9Very high21 Ų2150.5 Ų50.59%0.09223%0.231CC..EExtended strand (participates in β ladder)trans-97.8133.8166.1-59.7-59.7000110.2H105 V166 Y169 Y170 A179 F180 D181 L207H105-F143 AromaticContact CE1-CD2 3.49Å; H105-F143 VanDerWaalsContact CE1-CD2 3.49Å; H105-F143 WeakPolarHBondContact CE1-CD2 3.21Å; H105-F143 AromaticContact CE1-CE2 3.45Å; H105-F143 VanDerWaalsContact CE1-CE2 3.45Å; H105-F143 WeakPolarHBondContact CE1-CE2 3.28Å; F143-V166 HydrophobicContact CD1-CG2 4.35Å; F143-V166 HydrophobicContact CE1-CG2 4.03Å; F143-Y169 HydrophobicContact CB-CE1 3.97Å; F143-Y169 HydrophobicContact CD2-CE1 4.16Å; F143-Y169 AromaticContact CD2-CE2 4Å; F143-Y169 HydrophobicContact CD2-CE2 4Å; F143-Y169 AromaticContact CD2-CZ 3.54Å; F143-Y169 WeakPolarHBondContact CD2-OH 3.18Å; F143-Y169 HydrophobicContact CE2-CE2 4.17Å; F143-Y169 HydrophobicContact CG-CE1 4.18Å; F143-Y169 HydrophobicContact CG-CE2 4.33Å; F143-Y169 AromaticContact CG-CZ 3.93Å; F143-Y170 VanDerWaalsContact C-OH 3.31Å; F143-Y170 PolarHBondContact O-OH 3Å; F143-Y170 VanDerWaalsContact O-OH 3.05Å; F143-A179 HydrophobicContact CB-CB 4.26Å; F143-F180 WeakPolarHBondContact CA-O 3.24Å; F143-D181 HydrophobicContact CD1-CB 3.96Å; F143-D181 HydrophobicContact CE1-CB 3.69Å; F143-L207 HydrophobicContact CE1-CD2 4.18Å; F143-L207 HydrophobicContact CE2-CD1 4.42Å; F143-L207 HydrophobicContact CZ-CD1 4.06Å; F143-L207 HydrophobicContact CZ-CD2 3.88Å
144V96.8Very high96.8Very high5 Ų549.6 Ų49.63%0.0323%0.228CC..EExtended strand (participates in β ladder)trans-131.1133.917562.30000110.3L142 A146 N148 I152 Y155 A179 F180 M182L142-V144 HydrophobicContact CD1-CB 3.9Å; L142-V144 HydrophobicContact CD1-CG1 4.13Å; V144-A146 PolarHBondContact O-N 3.1Å; V144-N148 HydrophobicContact CG2-CB 3.96Å; V144-I152 HydrophobicContact CG1-CG1 3.77Å; V144-I152 HydrophobicContact CG2-CG1 4.11Å; V144-Y155 HydrophobicContact CB-CE2 4.4Å; V144-Y155 HydrophobicContact CG2-CE2 4.35Å; V144-A179 CarbonylContact O-C 3.51Å; V144-A179 WeakPolarHBondContact O-CA 3.44Å; V144-F180 HydrophobicContact CG1-CB 4.07Å; V144-F180 PolarHBondContact N-O 2.77Å; V144-F180 PolarHBondContact O-N 3.11Å; V144-M182 HydrophobicContact CG1-CG 4.07Å; V144-M182 HydrophobicContact CG1-SD 3.81Å
145R96Very high96.7Very high39 Ų3943.3 Ų43.315%0.14720%0.204CC..EExtended strand (participates in β ladder)trans-50.2130.3172.9-78.1173.8-179.7-912.3110.7E25 S147 N148 Y170 E177E25-R145 IonicContact OE1-CZ 2.77Å; E25-R145 VanDerWaalsContact OE1-CZ 3.28Å; E25-R145 IonicContact OE1-NE 3.47Å; E25-R145 PolarHBondContact OE1-NE 2.83Å; E25-R145 IonicContact OE1-NH2 2.73Å; E25-R145 PolarHBondContact OE1-NH2 3.21Å; E25-R145 IonicContact OE2-NH2 3.33Å; R145-S147 PolarHBondContact O-N 3.41Å; R145-S147 VanDerWaalsContact O-N 3.14Å; R145-N148 HydrophobicContact CB-CB 4.05Å; R145-N148 WeakPolarHBondContact O-CB 3.12Å; R145-N148 PolarHBondContact O-N 2.55Å; R145-Y170 HydrophobicContact CB-CD2 4.17Å; R145-Y170 HydrophobicContact CB-CE2 4.04Å; R145-Y170 HydrophobicContact CG-CD1 3.94Å; R145-Y170 HydrophobicContact CG-CD2 3.28Å; R145-Y170 HydrophobicContact CG-CE1 4Å; R145-Y170 HydrophobicContact CG-CE2 3.33Å; R145-Y170 HydrophobicContact CG-CG 3.58Å; R145-Y170 VanDerWaalsContact N-CE2 3.31Å; R145-E177 WeakPolarHBondContact CB-OE1 3.25Å; R145-E177 WeakPolarHBondContact CD-OE2 3.45Å; R145-E177 WeakPolarHBondContact CG-OE2 3.23Å; R145-E177 IonicContact CZ-OE2 2.62Å; R145-E177 IonicContact NH1-OE2 2.69Å; R145-E177 PolarHBondContact NH1-OE2 2.73Å
146A95.6Very high96.8Very high27 Ų2743.5 Ų43.522%0.22321%0.213CC..THydrogen-bonded Turntrans-59.4-27.7-178.300000113V144 E177 D178 F180V144-A146 PolarHBondContact O-N 3.1Å; A146-E177 PolarHBondContact N-OE1 3.27Å; A146-D178 HydrophobicContact CB-CB 4.31Å; A146-D178 VanDerWaalsContact CB-O 3.31Å; A146-D178 WeakPolarHBondContact CB-O 3.5Å; A146-D178 PolarHBondContact N-O 3.3Å; A146-F180 HydrophobicContact CB-CD2 4.23Å; A146-F180 HydrophobicContact CB-CE2 3.77Å; A146-F180 HydrophobicContact CB-CZ 4.22Å
147S94.6Very high96.7Very high55 Ų5541.2 Ų41.239%0.38521%0.208SC..THydrogen-bonded Turntrans-77.6-18174.370.50000114.2R145 K149 E177R145-S147 PolarHBondContact O-N 3.41Å; R145-S147 VanDerWaalsContact O-N 3.14Å; S147-K149 PolarHBondContact O-N 3.15Å; S147-E177 WeakPolarHBondContact CA-OE1 3.19Å; S147-E177 WeakPolarHBondContact CB-OE1 3.37Å; S147-E177 PolarHBondContact N-OE1 2.94Å; S147-E177 PolarHBondContact OG-OE1 3.15Å
148N95.1Very high96.7Very high25 Ų2542.5 Ų42.513%0.13422%0.215CC..  trans-79.467.4-177.4-173.83.8000111.8Y23 V144 R145 L150 G151 I152Y23-N148 HydrophobicContact CD1-CB 3.93Å; Y23-N148 HydrophobicContact CD2-CB 4.32Å; Y23-N148 HydrophobicContact CE1-CB 3.87Å; Y23-N148 HydrophobicContact CE2-CB 4.28Å; Y23-N148 HydrophobicContact CG-CB 4.14Å; V144-N148 HydrophobicContact CG2-CB 3.96Å; R145-N148 HydrophobicContact CB-CB 4.05Å; R145-N148 WeakPolarHBondContact O-CB 3.12Å; R145-N148 PolarHBondContact O-N 2.55Å; N148-L150 PolarHBondContact O-N 3.36Å; N148-L150 VanDerWaalsContact O-N 3.16Å; N148-G151 PolarHBondContact O-N 2.98Å; N148-G151 VanDerWaalsContact O-N 3.13Å; N148-G151 PolarHBondContact OD1-N 3.15Å; N148-I152 WeakPolarHBondContact O-CG1 3.11Å; N148-I152 PolarHBondContact O-N 3.25Å
149K95.8Very high96.7Very high170 Ų17041.2 Ų41.274%0.73922%0.224SC*.Hα-helixtrans-55.6-33.3179.5-63.9178.3-176.6177.70112.9S147 D153S147-K149 PolarHBondContact O-N 3.15Å; K149-D153 WeakPolarHBondContact O-CB 3.44Å; K149-D153 PolarHBondContact O-N 2.88Å
150L92.8Very high96.7Very high61 Ų6141.3 Ų41.332%0.31922%0.224SC..Hα-helixtrans-68.8-45.4178.9179.363000111.5N148 D153 I154N148-L150 PolarHBondContact O-N 3.36Å; N148-L150 VanDerWaalsContact O-N 3.16Å; L150-D153 PolarHBondContact O-N 3.01Å; L150-I154 HydrophobicContact CD1-CD1 4.47Å; L150-I154 HydrophobicContact CG-CD1 4.26Å; L150-I154 VanDerWaalsContact O-CG1 3.31Å; L150-I154 WeakPolarHBondContact O-CG1 3.33Å; L150-I154 PolarHBondContact O-N 3.14Å; L150-I154 VanDerWaalsContact O-N 3.13Å
151G94.4Very high96.6Very high8 Ų844 Ų448%0.08224%0.238CC..Hα-helixtrans-60.7-48.7174.900000111.3N148 D153 I154 Y155N148-G151 PolarHBondContact O-N 2.98Å; N148-G151 VanDerWaalsContact O-N 3.13Å; N148-G151 PolarHBondContact OD1-N 3.15Å; G151-D153 VanDerWaalsContact C-N 3.33Å; G151-D153 PolarHBondContact O-N 3.2Å; G151-I154 WeakPolarHBondContact O-CB 3.32Å; G151-I154 PolarHBondContact O-N 2.8Å; G151-I154 VanDerWaalsContact O-N 3.09Å; G151-Y155 WeakPolarHBondContact O-CD2 3.23Å; G151-Y155 PolarHBondContact O-N 3.33Å
152I97.3Very high96.6Very high28 Ų2847.2 Ų47.214%0.14425%0.254CS..Hα-helixtrans-55.3-47.2177.7-63.7163.5000111V144 N148 I154 Y155 S156 F180 M182V144-I152 HydrophobicContact CG1-CG1 3.77Å; V144-I152 HydrophobicContact CG2-CG1 4.11Å; N148-I152 WeakPolarHBondContact O-CG1 3.11Å; N148-I152 PolarHBondContact O-N 3.25Å; I152-I154 VanDerWaalsContact C-N 3.35Å; I152-I154 PolarHBondContact O-N 3.02Å; I152-Y155 PolarHBondContact O-N 2.89Å; I152-S156 WeakPolarHBondContact O-CB 3.37Å; I152-S156 PolarHBondContact O-N 3.39Å; I152-S156 PolarHBondContact O-OG 2.92Å; I152-S156 VanDerWaalsContact O-OG 3.09Å; I152-F180 HydrophobicContact CD1-CD2 3.82Å; I152-F180 HydrophobicContact CD1-CE2 4.06Å; I152-M182 HydrophobicContact CG2-SD 4.46Å
153D96.6Very high96.6Very high65 Ų6548.7 Ų48.735%0.34826%0.26SS..Hα-helixtrans-60.9-40177.4174.965000112.9K149 L150 G151 K157K149-D153 WeakPolarHBondContact O-CB 3.44Å; K149-D153 PolarHBondContact O-N 2.88Å; L150-D153 PolarHBondContact O-N 3.01Å; G151-D153 VanDerWaalsContact C-N 3.33Å; G151-D153 PolarHBondContact O-N 3.2Å; D153-K157 WeakPolarHBondContact O-CB 3.48Å; D153-K157 WeakPolarHBondContact O-CD 3.3Å; D153-K157 VanDerWaalsContact O-CG 3.29Å; D153-K157 WeakPolarHBondContact O-CG 3.19Å; D153-K157 PolarHBondContact O-N 2.89Å; D153-K157 VanDerWaalsContact O-N 3.08Å; D153-K157 WeakPolarHBondContact OD1-CE 3.31Å; D153-K157 IonicContact OD1-NZ 3.35Å; D153-K157 PolarHBondContact OD1-NZ 2.85Å; D153-K157 IonicContact OD2-NZ 2.92Å; D153-K157 PolarHBondContact OD2-NZ 2.87Å
154I95.7Very high96.6Very high46 Ų4648.1 Ų48.124%0.23626%0.257CS..Hα-helixtrans-62.2-49.5176.2-68.1163.9000110.2L150 G151 I152 K157 L158L150-I154 HydrophobicContact CD1-CD1 4.47Å; L150-I154 HydrophobicContact CG-CD1 4.26Å; L150-I154 VanDerWaalsContact O-CG1 3.31Å; L150-I154 WeakPolarHBondContact O-CG1 3.33Å; L150-I154 PolarHBondContact O-N 3.14Å; L150-I154 VanDerWaalsContact O-N 3.13Å; G151-I154 WeakPolarHBondContact O-CB 3.32Å; G151-I154 PolarHBondContact O-N 2.8Å; G151-I154 VanDerWaalsContact O-N 3.09Å; I152-I154 VanDerWaalsContact C-N 3.35Å; I152-I154 PolarHBondContact O-N 3.02Å; I154-K157 PolarHBondContact O-N 3.35Å; I154-L158 HydrophobicContact CG2-CD1 4.27Å; I154-L158 WeakPolarHBondContact O-CG 3.44Å; I154-L158 PolarHBondContact O-N 3.19Å
155Y97.9Very high96.6Very high25 Ų2553.2 Ų53.210%0.09828%0.276CS..Hα-helixtrans-68.8-40.8-177.2-59.8-51.7000112M125 L142 V144 G151 I152 K157 L158 G159 Y160 M182M125-Y155 HydrophobicContact CE-CD1 4.24Å; M125-Y155 HydrophobicContact CE-CE1 4.15Å; M125-Y155 HydrophobicContact CG-CD1 4.4Å; M125-Y155 HydrophobicContact CG-CE1 4.01Å; M125-Y155 HydrophobicContact SD-CD1 4.44Å; M125-Y155 HydrophobicContact SD-CE1 3.84Å; L142-Y155 HydrophobicContact CD1-CD2 3.56Å; L142-Y155 HydrophobicContact CD1-CE2 3.45Å; L142-Y155 VanDerWaalsContact CD1-CE2 3.45Å; L142-Y155 HydrophobicContact CD1-CG 4.16Å; L142-Y155 HydrophobicContact CD2-CD1 3.49Å; L142-Y155 VanDerWaalsContact CD2-CD1 3.49Å; L142-Y155 HydrophobicContact CD2-CD2 3.98Å; L142-Y155 HydrophobicContact CD2-CE1 3.53Å; L142-Y155 HydrophobicContact CD2-CE2 4Å; L142-Y155 HydrophobicContact CD2-CG 3.74Å; L142-Y155 HydrophobicContact CG-CD2 4.43Å; L142-Y155 HydrophobicContact CG-CE2 4.4Å; V144-Y155 HydrophobicContact CB-CE2 4.4Å; V144-Y155 HydrophobicContact CG2-CE2 4.35Å; G151-Y155 WeakPolarHBondContact O-CD2 3.23Å; G151-Y155 PolarHBondContact O-N 3.33Å; I152-Y155 PolarHBondContact O-N 2.89Å; Y155-K157 VanDerWaalsContact C-N 3.29Å; Y155-K157 PolarHBondContact O-N 3.44Å; Y155-L158 WeakPolarHBondContact O-CA 3.31Å; Y155-L158 WeakPolarHBondContact O-CB 3.42Å; Y155-L158 PolarHBondContact O-N 2.79Å; Y155-G159 PolarHBondContact O-N 2.91Å; Y155-Y160 WeakPolarHBondContact O-CB 3.35Å; Y155-Y160 WeakPolarHBondContact O-CD2 3.47Å; Y155-Y160 PolarHBondContact O-N 2.89Å; Y155-M182 HydrophobicContact CD2-SD 4.21Å; Y155-M182 HydrophobicContact CG-SD 4.49Å
156S97.8Very high96.7Very high59 Ų5951.4 Ų51.441%0.41327%0.269SS..Hα-helixtrans-59.3-40174.1-65.90000112.3I152 L158 G159I152-S156 WeakPolarHBondContact O-CB 3.37Å; I152-S156 PolarHBondContact O-N 3.39Å; I152-S156 PolarHBondContact O-OG 2.92Å; I152-S156 VanDerWaalsContact O-OG 3.09Å; S156-L158 PolarHBondContact O-N 3.42Å; S156-G159 PolarHBondContact O-N 3.39Å
157K97.4Very high96.7Very high151 Ų15152.5 Ų52.566%0.65727%0.271SS*.Hα-helixtrans-65.5-23.7174.5-77.3169.2178.9160.40113.7D153 I154 Y155 G159D153-K157 WeakPolarHBondContact O-CB 3.48Å; D153-K157 WeakPolarHBondContact O-CD 3.3Å; D153-K157 VanDerWaalsContact O-CG 3.29Å; D153-K157 WeakPolarHBondContact O-CG 3.19Å; D153-K157 PolarHBondContact O-N 2.89Å; D153-K157 VanDerWaalsContact O-N 3.08Å; D153-K157 WeakPolarHBondContact OD1-CE 3.31Å; D153-K157 IonicContact OD1-NZ 3.35Å; D153-K157 PolarHBondContact OD1-NZ 2.85Å; D153-K157 IonicContact OD2-NZ 2.92Å; D153-K157 PolarHBondContact OD2-NZ 2.87Å; I154-K157 PolarHBondContact O-N 3.35Å; Y155-K157 VanDerWaalsContact C-N 3.29Å; Y155-K157 PolarHBondContact O-N 3.44Å; K157-G159 VanDerWaalsContact C-N 3.29Å
158L97.5Very high96.7Very high27 Ų2753.5 Ų53.514%0.14127%0.272CS..THydrogen-bonded Turntrans-84.8-3.1174-66169.6000113.2T122 M125 I154 Y155 S156 Y160 K184T122-L158 HydrophobicContact CG2-CD2 3.55Å; M125-L158 HydrophobicContact CB-CD1 3.75Å; M125-L158 HydrophobicContact CG-CD1 3.88Å; I154-L158 HydrophobicContact CG2-CD1 4.27Å; I154-L158 WeakPolarHBondContact O-CG 3.44Å; I154-L158 PolarHBondContact O-N 3.19Å; Y155-L158 WeakPolarHBondContact O-CA 3.31Å; Y155-L158 WeakPolarHBondContact O-CB 3.42Å; Y155-L158 PolarHBondContact O-N 2.79Å; S156-L158 PolarHBondContact O-N 3.42Å; L158-Y160 HydrophobicContact CB-CD2 3.86Å; L158-Y160 HydrophobicContact CB-CE2 4.02Å; L158-K184 WeakPolarHBondContact O-CD 3.37Å; L158-K184 WeakPolarHBondContact O-CE 3.34Å; L158-K184 PolarHBondContact O-NZ 3.49Å
159G98Very high96.7Very high45 Ų4555 Ų5546%0.46428%0.276SS..THydrogen-bonded Turntrans9314179.500000114.3Y155 S156 K157Y155-G159 PolarHBondContact O-N 2.91Å; S156-G159 PolarHBondContact O-N 3.39Å; K157-G159 VanDerWaalsContact C-N 3.29Å
160Y98.6Very high96.5Very high4 Ų448 Ų482%0.01625%0.245CC..  trans-76.7135.2171.1-70-105.2000110.3M125 E129 V140 L142 Y155 L158 M182 R183 K184M125-Y160 HydrophobicContact CE-CE1 4.02Å; M125-Y160 HydrophobicContact CE-CE2 3.72Å; M125-Y160 WeakPolarHBondContact CE-OH 3.49Å; E129-Y160 WeakPolarHBondContact OE1-CE2 3.27Å; E129-Y160 PolarHBondContact OE1-OH 3.02Å; V140-Y160 HydrophobicContact CB-CE1 4.12Å; V140-Y160 WeakPolarHBondContact CB-OH 3.16Å; V140-Y160 HydrophobicContact CG1-CE1 3.98Å; V140-Y160 WeakPolarHBondContact CG1-OH 3.45Å; V140-Y160 WeakPolarHBondContact O-CE1 3.33Å; L142-Y160 HydrophobicContact CD2-CD1 4.12Å; L142-Y160 HydrophobicContact CD2-CE1 4.08Å; Y155-Y160 WeakPolarHBondContact O-CB 3.35Å; Y155-Y160 WeakPolarHBondContact O-CD2 3.47Å; Y155-Y160 PolarHBondContact O-N 2.89Å; L158-Y160 HydrophobicContact CB-CD2 3.86Å; L158-Y160 HydrophobicContact CB-CE2 4.02Å; Y160-M182 HydrophobicContact CD1-CB 4.5Å; Y160-R183 CarbonylContact C-O 3.57Å; Y160-R183 WeakPolarHBondContact CA-O 3.43Å; Y160-K184 HydrophobicContact CD1-CB 3.7Å; Y160-K184 HydrophobicContact CD2-CB 4.01Å; Y160-K184 HydrophobicContact CD2-CD 4.02Å; Y160-K184 HydrophobicContact CE1-CB 3.63Å; Y160-K184 HydrophobicContact CE2-CB 3.95Å; Y160-K184 HydrophobicContact CE2-CD 3.67Å; Y160-K184 HydrophobicContact CE2-CG 4.49Å; Y160-K184 HydrophobicContact CG-CB 3.87Å
161I98.1Very high96.1Very high58 Ų5855.4 Ų55.430%0.29727%0.269SS..EExtended strand (participates in β ladder)trans-102.7153.3172.862.779.1000109.8Y163 M182 R183 V195 P197I161-Y163 PolarHBondContact O-N 3.19Å; I161-M182 CarbonylContact O-C 3.56Å; I161-M182 WeakPolarHBondContact O-CA 3.43Å; I161-R183 PolarHBondContact N-O 3.07Å; I161-R183 PolarHBondContact O-N 2.62Å; I161-V195 HydrophobicContact CD1-CB 4.14Å; I161-V195 WeakPolarHBondContact CD1-O 3.5Å; I161-V195 HydrophobicContact CG1-CB 3.82Å; I161-V195 HydrophobicContact CG1-CG1 4.14Å; I161-P197 HydrophobicContact CD1-CG 4.4Å
162I98Very high95.3Very high72 Ų7256.7 Ų56.737%0.36928%0.282SS..EExtended strand (participates in β ladder)trans-73.2108.2167.6-62.7172.9000106.7F180 M182I162-F180 HydrophobicContact CD1-CD1 4.36Å; I162-F180 HydrophobicContact CD1-CD2 4.37Å; I162-F180 HydrophobicContact CD1-CG 4.25Å; I162-F180 HydrophobicContact CG1-CB 4.46Å; I162-F180 HydrophobicContact CG1-CG 4.46Å; I162-F180 HydrophobicContact CG2-CB 4.21Å; I162-F180 HydrophobicContact CG2-CD1 3.67Å; I162-F180 HydrophobicContact CG2-CE1 4.37Å; I162-F180 HydrophobicContact CG2-CG 4.14Å; I162-M182 HydrophobicContact CG1-CE 4.23Å; I162-M182 HydrophobicContact CG1-CG 4.25Å
163Y97.7Very high93.9Very high32 Ų3261.7 Ų61.713%0.12532%0.319CS..EExtended strand (participates in β ladder)trans-77.4-46.6179.8175-112.3000110.5I161 D181 R183 S194 I196 P197 M198I161-Y163 PolarHBondContact O-N 3.19Å; Y163-D181 WeakPolarHBondContact CB-O 3.18Å; Y163-D181 PolarHBondContact N-O 3.39Å; Y163-R183 HydrophobicContact CD1-CG 4.46Å; Y163-R183 VanDerWaalsContact CG-CD 3.46Å; Y163-R183 HydrophobicContact CG-CG 4.06Å; Y163-S194 WeakPolarHBondContact CD2-O 3.47Å; Y163-S194 WeakPolarHBondContact CE2-O 3.35Å; Y163-I196 WeakPolarHBondContact CD2-O 3.49Å; Y163-I196 WeakPolarHBondContact CE2-O 3.35Å; Y163-P197 WeakPolarHBondContact O-CA 3.46Å; Y163-M198 HydrophobicContact CE1-CG 4.1Å; Y163-M198 HydrophobicContact CE1-SD 3.68Å; Y163-M198 HydrophobicContact CE2-CG 3.91Å; Y163-M198 HydrophobicContact CE2-SD 4.37Å; Y163-M198 VanDerWaalsContact CZ-SD 3.52Å; Y163-M198 PolarHBondContact O-N 3.37Å; Y163-M198 PolarHBondContact OH-SD 3.07Å
164R97.1Very high92.7Very high8 Ų865.2 Ų65.23%0.0334%0.343CS..EExtended strand (participates in β ladder)trans-158.7171.917663.8-171.6168-177.11111.3D181 M198 I202 E208R164-D181 HydrophobicContact CG-CB 3.64Å; R164-D181 IonicContact CZ-OD2 3.24Å; R164-D181 PolarHBondContact N-O 3.01Å; R164-D181 IonicContact NE-OD2 2.63Å; R164-D181 PolarHBondContact NE-OD2 3.15Å; R164-D181 IonicContact NH2-OD2 2.72Å; R164-D181 PolarHBondContact NH2-OD2 3.22Å; R164-D181 PolarHBondContact O-N 3.45Å; R164-M198 HydrophobicContact CB-CB 4.16Å; R164-I202 VanDerWaalsContact CZ-CD1 3.44Å; R164-E208 IonicContact CZ-OE1 2.74Å; R164-E208 IonicContact CZ-OE2 3.45Å; R164-E208 VanDerWaalsContact CZ-OE2 3.3Å; R164-E208 VanDerWaalsContact NH1-CD 3.34Å; R164-E208 IonicContact NH1-OE1 3.82Å; R164-E208 PolarHBondContact NH1-OE1 2.72Å; R164-E208 IonicContact NH1-OE2 2.8Å; R164-E208 PolarHBondContact NH1-OE2 2.8Å; R164-E208 IonicContact NH2-OE1 2.6Å; R164-E208 IonicContact NH2-OE2 2.82Å; R164-E208 PolarHBondContact NH2-OE2 2.72Å
165R97.8Very high92.1Very high113 Ų11370.7 Ų70.743%0.42637%0.368SS..EExtended strand (participates in β ladder)trans-105.2133.7171.7-172.8175.3-177.9163.3-0.1109.6L167 D178 F180 P201 I202R165-L167 HydrophobicContact CG-CD2 4.34Å; R165-D178 HydrophobicContact CG-CB 4.29Å; R165-D178 IonicContact CZ-OD2 3.46Å; R165-D178 IonicContact NE-OD2 3.46Å; R165-D178 PolarHBondContact NE-OD2 2.93Å; R165-D178 IonicContact NH2-OD2 2.83Å; R165-D178 PolarHBondContact NH2-OD2 2.7Å; R165-F180 HydrophobicContact CB-CD1 4.21Å; R165-F180 HydrophobicContact CB-CE1 4.21Å; R165-F180 HydrophobicContact CG-CD1 4.24Å; R165-F180 HydrophobicContact CG-CE1 4.02Å; R165-P201 HydrophobicContact CB-CB 4.31Å; R165-P201 WeakPolarHBondContact O-CA 3.35Å; R165-I202 PolarHBondContact O-N 2.98Å
166V96.9Very high91.6Very high0 Ų073.6 Ų73.60%039%0.385CS..EExtended strand (participates in β ladder)trans-110.5113.4175.3-168.20000107.9F143 Y169 D178 A179 D181 I202 P204 L207F143-V166 HydrophobicContact CD1-CG2 4.35Å; F143-V166 HydrophobicContact CE1-CG2 4.03Å; V166-Y169 HydrophobicContact CB-CD2 4.41Å; V166-Y169 HydrophobicContact CG1-CD2 3.81Å; V166-Y169 HydrophobicContact CG1-CG 4.32Å; V166-D178 CarbonylContact O-C 3.58Å; V166-D178 WeakPolarHBondContact O-CA 3.49Å; V166-A179 HydrophobicContact CB-CB 4.36Å; V166-A179 PolarHBondContact N-O 3.25Å; V166-A179 PolarHBondContact O-N 2.88Å; V166-D181 HydrophobicContact CG2-CB 4.36Å; V166-I202 CarbonylContact C-O 3.51Å; V166-I202 WeakPolarHBondContact CA-O 3.22Å; V166-I202 HydrophobicContact CG1-CG1 4.39Å; V166-I202 HydrophobicContact CG2-CD1 4.39Å; V166-I202 HydrophobicContact CG2-CG1 4.17Å; V166-P204 HydrophobicContact CG1-CG 4.17Å; V166-L207 HydrophobicContact CG1-CD1 4.38Å; V166-L207 HydrophobicContact CG2-CD2 4.16Å
167L95.9Very high91.4Very high50 Ų5072.5 Ų72.526%0.26237%0.373SS..EExtended strand (participates in β ladder)trans-74.3139-173.5-58.7177.1000111R165 Y169 D178 P201 I202 P204R165-L167 HydrophobicContact CG-CD2 4.34Å; L167-Y169 PolarHBondContact O-N 3.05Å; L167-Y169 VanDerWaalsContact O-N 3.1Å; L167-D178 VanDerWaalsContact CA-OD1 3.23Å; L167-D178 WeakPolarHBondContact CA-OD1 3.48Å; L167-D178 WeakPolarHBondContact CD2-OD2 3.2Å; L167-P201 HydrophobicContact CD1-CB 4.14Å; L167-P201 HydrophobicContact CD1-CG 4.39Å; L167-P201 HydrophobicContact CD2-CB 4.06Å; L167-P201 HydrophobicContact CG-CB 4Å; L167-I202 PolarHBondContact N-O 3.24Å; L167-P204 VanDerWaalsContact O-CD 3.3Å; L167-P204 WeakPolarHBondContact O-CD 3.24Å
168N94.4Very high91.3Very high76 Ų7666.3 Ų66.341%0.40635%0.347SS..EExtended strand (participates in β ladder)trans48.738.1176-57.4-17.1000113.2D176 D178N168-D176 HydrophobicContact CB-CB 3.75Å; N168-D178 PolarHBondContact N-OD1 3.37Å
169Y94.6Very high91.3Very high58 Ų5865 Ų6523%0.22734%0.341CS..EExtended strand (participates in β ladder)trans-73-43-177.8-179.5-91.7000111.7F143 V166 L167 E177 A179 P204 L207F143-Y169 HydrophobicContact CB-CE1 3.97Å; F143-Y169 HydrophobicContact CD2-CE1 4.16Å; F143-Y169 AromaticContact CD2-CE2 4Å; F143-Y169 HydrophobicContact CD2-CE2 4Å; F143-Y169 AromaticContact CD2-CZ 3.54Å; F143-Y169 WeakPolarHBondContact CD2-OH 3.18Å; F143-Y169 HydrophobicContact CE2-CE2 4.17Å; F143-Y169 HydrophobicContact CG-CE1 4.18Å; F143-Y169 HydrophobicContact CG-CE2 4.33Å; F143-Y169 AromaticContact CG-CZ 3.93Å; V166-Y169 HydrophobicContact CB-CD2 4.41Å; V166-Y169 HydrophobicContact CG1-CD2 3.81Å; V166-Y169 HydrophobicContact CG1-CG 4.32Å; L167-Y169 PolarHBondContact O-N 3.05Å; L167-Y169 VanDerWaalsContact O-N 3.1Å; Y169-E177 PolarHBondContact N-O 2.96Å; Y169-E177 VanDerWaalsContact N-O 3.13Å; Y169-A179 HydrophobicContact CD1-CB 3.7Å; Y169-A179 HydrophobicContact CG-CB 3.75Å; Y169-P204 HydrophobicContact CD2-CB 4.26Å; Y169-P204 HydrophobicContact CD2-CG 4.13Å; Y169-L207 HydrophobicContact CD2-CD1 4.13Å; Y169-L207 HydrophobicContact CE2-CD1 3.76Å
170Y92.3Very high91.3Very high22 Ų2264.7 Ų64.79%0.08633%0.327CS..EExtended strand (participates in β ladder)trans-94112.6176.9-65.3-78.8000109.7E25 F143 R145 G172 E177 A179E25-Y170 HydrophobicContact CG-CE1 4.01Å; E25-Y170 WeakPolarHBondContact OE1-CD1 3.45Å; E25-Y170 WeakPolarHBondContact OE1-CE1 3.34Å; F143-Y170 VanDerWaalsContact C-OH 3.31Å; F143-Y170 PolarHBondContact O-OH 3Å; F143-Y170 VanDerWaalsContact O-OH 3.05Å; R145-Y170 HydrophobicContact CB-CD2 4.17Å; R145-Y170 HydrophobicContact CB-CE2 4.04Å; R145-Y170 HydrophobicContact CG-CD1 3.94Å; R145-Y170 HydrophobicContact CG-CD2 3.28Å; R145-Y170 HydrophobicContact CG-CE1 4Å; R145-Y170 HydrophobicContact CG-CE2 3.33Å; R145-Y170 HydrophobicContact CG-CG 3.58Å; R145-Y170 VanDerWaalsContact N-CE2 3.31Å; Y170-G172 PolarHBondContact O-N 3.15Å; Y170-E177 PolarHBondContact N-O 3.44Å; Y170-E177 PolarHBondContact O-N 2.88Å; Y170-A179 HydrophobicContact CD2-CB 3.95Å; Y170-A179 HydrophobicContact CE2-CB 3.5Å
171W85Confident91.2Very high217 Ų21764.5 Ų64.582%0.82233%0.326SS*.  trans-68.2126.4173.950.5-72.8000109.8D176W171-D176 WeakPolarHBondContact CA-OD1 3.16Å
172G76.1Confident91.2Very high34 Ų3461.8 Ų61.835%0.35131%0.312SS..  trans-117.6162.4-178.400000112.2Y170 V174 E175 D176Y170-G172 PolarHBondContact O-N 3.15Å; G172-V174 VanDerWaalsContact C-N 3.35Å; G172-E175 WeakPolarHBondContact CA-O 3.4Å; G172-D176 PolarHBondContact N-OD1 2.55Å
173S67.9Low91.2Very high133 Ų13358.8 Ų58.893%0.9330%0.296SS*.SBendtrans-76.6-24177-44.10000113.3
174V71.9Confident91.3Very high140 Ų14059.4 Ų59.485%0.84830%0.299SS*.SBendtrans-111.4-54.1-175-1780000109.8G172G172-V174 VanDerWaalsContact C-N 3.35Å
175E82.3Confident91.4Very high161 Ų16160.1 Ų60.175%0.75231%0.307SS*.SBendtrans-141.2146175.3-70.9177.2-176.500108.7G172G172-E175 WeakPolarHBondContact CA-O 3.4Å
176D88.5Confident91.4Very high85 Ų8555.3 Ų55.346%0.45529%0.289SS..  trans-68.1143.9168.7-66.3-27.2000109.6N168 W171 G172N168-D176 HydrophobicContact CB-CB 3.75Å; W171-D176 WeakPolarHBondContact CA-OD1 3.16Å; G172-D176 PolarHBondContact N-OD1 2.55Å
177E93.2Very high91.4Very high36 Ų3659.2 Ų59.217%0.16832%0.317CS..EExtended strand (participates in β ladder)trans-116.1135.7-175.9-173.4-172.2-173.700110.7R145 A146 S147 Y169 Y170R145-E177 WeakPolarHBondContact CB-OE1 3.25Å; R145-E177 WeakPolarHBondContact CD-OE2 3.45Å; R145-E177 WeakPolarHBondContact CG-OE2 3.23Å; R145-E177 IonicContact CZ-OE2 2.62Å; R145-E177 IonicContact NH1-OE2 2.69Å; R145-E177 PolarHBondContact NH1-OE2 2.73Å; A146-E177 PolarHBondContact N-OE1 3.27Å; S147-E177 WeakPolarHBondContact CA-OE1 3.19Å; S147-E177 WeakPolarHBondContact CB-OE1 3.37Å; S147-E177 PolarHBondContact N-OE1 2.94Å; S147-E177 PolarHBondContact OG-OE1 3.15Å; Y169-E177 PolarHBondContact N-O 2.96Å; Y169-E177 VanDerWaalsContact N-O 3.13Å; Y170-E177 PolarHBondContact N-O 3.44Å; Y170-E177 PolarHBondContact O-N 2.88Å
178D96Very high91.5Very high22 Ų2258.3 Ų58.312%0.11832%0.317CS..EExtended strand (participates in β ladder)trans-70.3152.1175-63.6-11.2000111.9A146 R165 V166 L167 N168A146-D178 HydrophobicContact CB-CB 4.31Å; A146-D178 VanDerWaalsContact CB-O 3.31Å; A146-D178 WeakPolarHBondContact CB-O 3.5Å; A146-D178 PolarHBondContact N-O 3.3Å; R165-D178 HydrophobicContact CG-CB 4.29Å; R165-D178 IonicContact CZ-OD2 3.46Å; R165-D178 IonicContact NE-OD2 3.46Å; R165-D178 PolarHBondContact NE-OD2 2.93Å; R165-D178 IonicContact NH2-OD2 2.83Å; R165-D178 PolarHBondContact NH2-OD2 2.7Å; V166-D178 CarbonylContact O-C 3.58Å; V166-D178 WeakPolarHBondContact O-CA 3.49Å; L167-D178 VanDerWaalsContact CA-OD1 3.23Å; L167-D178 WeakPolarHBondContact CA-OD1 3.48Å; L167-D178 WeakPolarHBondContact CD2-OD2 3.2Å; N168-D178 PolarHBondContact N-OD1 3.37Å
179A96.7Very high91.7Very high0 Ų055.2 Ų55.20%030%0.3CS..EExtended strand (participates in β ladder)trans-106.7152.1167.900000111.3F143 V144 V166 Y169 Y170F143-A179 HydrophobicContact CB-CB 4.26Å; V144-A179 CarbonylContact O-C 3.51Å; V144-A179 WeakPolarHBondContact O-CA 3.44Å; V166-A179 HydrophobicContact CB-CB 4.36Å; V166-A179 PolarHBondContact N-O 3.25Å; V166-A179 PolarHBondContact O-N 2.88Å; Y169-A179 HydrophobicContact CD1-CB 3.7Å; Y169-A179 HydrophobicContact CG-CB 3.75Å; Y170-A179 HydrophobicContact CD2-CB 3.95Å; Y170-A179 HydrophobicContact CE2-CB 3.5Å
180F97.7Very high91.7Very high38 Ų3858.4 Ų58.417%0.16733%0.325CS..EExtended strand (participates in β ladder)trans-97.6126.3157.8-65.3-57.7000109.3F143 V144 A146 I152 I162 R165 M182F143-F180 WeakPolarHBondContact CA-O 3.24Å; V144-F180 HydrophobicContact CG1-CB 4.07Å; V144-F180 PolarHBondContact N-O 2.77Å; V144-F180 PolarHBondContact O-N 3.11Å; A146-F180 HydrophobicContact CB-CD2 4.23Å; A146-F180 HydrophobicContact CB-CE2 3.77Å; A146-F180 HydrophobicContact CB-CZ 4.22Å; I152-F180 HydrophobicContact CD1-CD2 3.82Å; I152-F180 HydrophobicContact CD1-CE2 4.06Å; I162-F180 HydrophobicContact CD1-CD1 4.36Å; I162-F180 HydrophobicContact CD1-CD2 4.37Å; I162-F180 HydrophobicContact CD1-CG 4.25Å; I162-F180 HydrophobicContact CG1-CB 4.46Å; I162-F180 HydrophobicContact CG1-CG 4.46Å; I162-F180 HydrophobicContact CG2-CB 4.21Å; I162-F180 HydrophobicContact CG2-CD1 3.67Å; I162-F180 HydrophobicContact CG2-CE1 4.37Å; I162-F180 HydrophobicContact CG2-CG 4.14Å; R165-F180 HydrophobicContact CB-CD1 4.21Å; R165-F180 HydrophobicContact CB-CE1 4.21Å; R165-F180 HydrophobicContact CG-CD1 4.24Å; R165-F180 HydrophobicContact CG-CE1 4.02Å; F180-M182 HydrophobicContact CB-CG 4.27Å; F180-M182 PolarHBondContact O-N 3.21Å
181D97.6Very high91.9Very high0 Ų063 Ų630%035%0.351CS..EExtended strand (participates in β ladder)trans-78.6110.3163.5-179.8-24000106.4F143 Y163 R164 V166 R183F143-D181 HydrophobicContact CD1-CB 3.96Å; F143-D181 HydrophobicContact CE1-CB 3.69Å; Y163-D181 WeakPolarHBondContact CB-O 3.18Å; Y163-D181 PolarHBondContact N-O 3.39Å; R164-D181 HydrophobicContact CG-CB 3.64Å; R164-D181 IonicContact CZ-OD2 3.24Å; R164-D181 PolarHBondContact N-O 3.01Å; R164-D181 IonicContact NE-OD2 2.63Å; R164-D181 PolarHBondContact NE-OD2 3.15Å; R164-D181 IonicContact NH2-OD2 2.72Å; R164-D181 PolarHBondContact NH2-OD2 3.22Å; R164-D181 PolarHBondContact O-N 3.45Å; V166-D181 HydrophobicContact CG2-CB 4.36Å; D181-R183 WeakPolarHBondContact OD1-CG 2.98Å; D181-R183 IonicContact OD1-NE 2.84Å; D181-R183 PolarHBondContact OD1-NE 2.88Å; D181-R183 IonicContact OD2-CZ 3.38Å; D181-R183 IonicContact OD2-NE 3.05Å; D181-R183 IonicContact OD2-NH2 3.65Å; D181-R183 PolarHBondContact OD2-NH2 2.83Å
182M98.4Very high92.5Very high0 Ų059.2 Ų59.20%034%0.34CS..EExtended strand (participates in β ladder)trans-107.3132.9179.8-68.3-16677.900110.4D141 L142 V144 I152 Y155 Y160 I161 I162 F180D141-M182 CarbonylContact C-O 3.45Å; D141-M182 WeakPolarHBondContact CA-O 3.34Å; L142-M182 HydrophobicContact CD1-CB 4.11Å; L142-M182 HydrophobicContact CG-CB 4.13Å; L142-M182 PolarHBondContact N-O 2.69Å; L142-M182 PolarHBondContact O-N 3.04Å; V144-M182 HydrophobicContact CG1-CG 4.07Å; V144-M182 HydrophobicContact CG1-SD 3.81Å; I152-M182 HydrophobicContact CG2-SD 4.46Å; Y155-M182 HydrophobicContact CD2-SD 4.21Å; Y155-M182 HydrophobicContact CG-SD 4.49Å; Y160-M182 HydrophobicContact CD1-CB 4.5Å; I161-M182 CarbonylContact O-C 3.56Å; I161-M182 WeakPolarHBondContact O-CA 3.43Å; I162-M182 HydrophobicContact CG1-CE 4.23Å; I162-M182 HydrophobicContact CG1-CG 4.25Å; F180-M182 HydrophobicContact CB-CG 4.27Å; F180-M182 PolarHBondContact O-N 3.21Å
183R98.4Very high93.4Very high9 Ų965.6 Ų65.63%0.03435%0.354CS..EExtended strand (participates in β ladder)trans-128.2148.4-175.2-63.2-171.4-179.8-165.7-6.2113.5Y139 V140 D141 Y160 I161 Y163 D181 S194 V195Y139-R183 HydrophobicContact CD2-CG 4.2Å; Y139-R183 HydrophobicContact CE2-CG 4.42Å; Y139-R183 PolarHBondContact OH-NH1 2.79Å; V140-R183 CarbonylContact O-C 3.47Å; V140-R183 WeakPolarHBondContact O-CA 3.48Å; D141-R183 HydrophobicContact CB-CG 3.76Å; Y160-R183 CarbonylContact C-O 3.57Å; Y160-R183 WeakPolarHBondContact CA-O 3.43Å; I161-R183 PolarHBondContact N-O 3.07Å; I161-R183 PolarHBondContact O-N 2.62Å; Y163-R183 HydrophobicContact CD1-CG 4.46Å; Y163-R183 VanDerWaalsContact CG-CD 3.46Å; Y163-R183 HydrophobicContact CG-CG 4.06Å; D181-R183 WeakPolarHBondContact OD1-CG 2.98Å; D181-R183 IonicContact OD1-NE 2.84Å; D181-R183 PolarHBondContact OD1-NE 2.88Å; D181-R183 IonicContact OD2-CZ 3.38Å; D181-R183 IonicContact OD2-NE 3.05Å; D181-R183 IonicContact OD2-NH2 3.65Å; D181-R183 PolarHBondContact OD2-NH2 2.83Å; R183-S194 WeakPolarHBondContact CD-O 3.32Å; R183-V195 HydrophobicContact CB-CG1 4.13Å
184K98.6Very high94.7Very high45 Ų4559.7 Ų59.720%0.19631%0.312CS..EExtended strand (participates in β ladder)trans-133.3121.8169-178.8176.9173.1-179.90109.8E129 Y139 V140 L158 Y160E129-K184 WeakPolarHBondContact OE1-CD 3.35Å; E129-K184 IonicContact OE1-NZ 3.71Å; E129-K184 PolarHBondContact OE1-NZ 2.84Å; E129-K184 IonicContact OE2-NZ 3.68Å; E129-K184 PolarHBondContact OE2-NZ 2.9Å; Y139-K184 CarbonylContact C-O 3.53Å; Y139-K184 WeakPolarHBondContact CA-O 3.4Å; Y139-K184 VanDerWaalsContact CB-O 3.27Å; Y139-K184 WeakPolarHBondContact CB-O 3.22Å; V140-K184 PolarHBondContact N-O 2.83Å; V140-K184 PolarHBondContact O-N 2.99Å; L158-K184 WeakPolarHBondContact O-CD 3.37Å; L158-K184 WeakPolarHBondContact O-CE 3.34Å; L158-K184 PolarHBondContact O-NZ 3.49Å; Y160-K184 HydrophobicContact CD1-CB 3.7Å; Y160-K184 HydrophobicContact CD2-CB 4.01Å; Y160-K184 HydrophobicContact CD2-CD 4.02Å; Y160-K184 HydrophobicContact CE1-CB 3.63Å; Y160-K184 HydrophobicContact CE2-CB 3.95Å; Y160-K184 HydrophobicContact CE2-CD 3.67Å; Y160-K184 HydrophobicContact CE2-CG 4.49Å; Y160-K184 HydrophobicContact CG-CB 3.87Å
185A98.4Very high95.9Very high23 Ų2354.4 Ų54.419%0.1928%0.28CS..EExtended strand (participates in β ladder)trans-67.8139.3176.700000110.6D189 K192 V195A185-D189 HydrophobicContact CB-CB 4.3Å; A185-K192 HydrophobicContact CB-CG 4.2Å; A185-V195 HydrophobicContact CB-CG1 3.82Å; A185-V195 HydrophobicContact CB-CG2 4Å; A185-V195 VanDerWaalsContact N-CG1 3.32Å
186L98.5Very high96.5Very high12 Ų1251.8 Ų51.86%0.06327%0.27CS..  trans-103.7177.9174.1-65.3-173.9000110.7E133 C137 Y138 V140 A188 D189E133-L186 HydrophobicContact CG-CD1 4.23Å; E133-L186 HydrophobicContact CG-CD2 4.12Å; E133-L186 WeakPolarHBondContact OE1-CB 3.49Å; C137-L186 HydrophobicContact CB-CD1 3.86Å; C137-L186 WeakPolarHBondContact O-CB 3.36Å; Y138-L186 PolarHBondContact O-N 3.13Å; V140-L186 HydrophobicContact CG2-CD1 3.84Å; V140-L186 HydrophobicContact CG2-CD2 4.16Å; V140-L186 HydrophobicContact CG2-CG 4.16Å; L186-A188 PolarHBondContact O-N 3.1Å; L186-A188 VanDerWaalsContact O-N 3.13Å; L186-D189 PolarHBondContact O-N 3.42Å
187S97.8Very high96.9Very high83 Ų8351.8 Ų51.858%0.5828%0.275SS*.THydrogen-bonded Turntrans-59-26.6-174.773.50000114.6E133E133-S187 PolarHBondContact OE1-N 2.75Å; E133-S187 VanDerWaalsContact OE2-CB 3.32Å; E133-S187 WeakPolarHBondContact OE2-CB 3.33Å; E133-S187 PolarHBondContact OE2-OG 2.78Å
188A97.2Very high96.9Very high31 Ų3153.8 Ų53.826%0.25629%0.285SS..THydrogen-bonded Turntrans-72.3-27.7177.700000113Y138 L186 V190Y138-A188 HydrophobicContact CD2-CB 4.35Å; Y138-A188 HydrophobicContact CG-CB 4.35Å; L186-A188 PolarHBondContact O-N 3.1Å; L186-A188 VanDerWaalsContact O-N 3.13Å; A188-V190 VanDerWaalsContact C-N 3.31Å; A188-V190 PolarHBondContact O-N 3.23Å; A188-V190 VanDerWaalsContact O-N 3.11Å
189D97.7Very high96.6Very high11 Ų1159.6 Ų59.66%0.05932%0.322CS..  trans-88.168.6175.6-172.814.8000111.5Y138 A185 L186 L191 K192 R193 S194Y138-D189 HydrophobicContact CD1-CB 3.87Å; Y138-D189 HydrophobicContact CG-CB 4.46Å; Y138-D189 WeakPolarHBondContact O-CB 3.39Å; A185-D189 HydrophobicContact CB-CB 4.3Å; L186-D189 PolarHBondContact O-N 3.42Å; D189-L191 PolarHBondContact O-N 3.44Å; D189-L191 VanDerWaalsContact O-N 3.15Å; D189-K192 VanDerWaalsContact CG-CA 3.48Å; D189-K192 PolarHBondContact O-N 3.33Å; D189-K192 WeakPolarHBondContact OD1-CA 3.4Å; D189-K192 PolarHBondContact OD1-N 3.41Å; D189-K192 WeakPolarHBondContact OD2-CA 3.23Å; D189-R193 PolarHBondContact OD1-N 2.7Å; D189-R193 PolarHBondContact OD2-N 2.84Å; D189-S194 VanDerWaalsContact OD2-CB 3.24Å; D189-S194 WeakPolarHBondContact OD2-CB 3.23Å; D189-S194 PolarHBondContact OD2-N 3.43Å; D189-S194 PolarHBondContact OD2-OG 3.19Å
190V96.3Very high96.4Very high125 Ų12566.1 Ų66.176%0.75835%0.346SS*.THydrogen-bonded Turntrans-54.7-36.3-177.8-178.70000112.4A188 K192A188-V190 VanDerWaalsContact C-N 3.31Å; A188-V190 PolarHBondContact O-N 3.23Å; A188-V190 VanDerWaalsContact O-N 3.11Å; V190-K192 VanDerWaalsContact C-N 3.35Å
191L96.3Very high96.3Very high119 Ų11967 Ų6762%0.62336%0.356SS*.THydrogen-bonded Turntrans-89.7-0.5-178.6-62.8-178.5000113.2D189 R193D189-L191 PolarHBondContact O-N 3.44Å; D189-L191 VanDerWaalsContact O-N 3.15Å; L191-R193 HydrophobicContact CB-CG 3.96Å; L191-R193 PolarHBondContact O-N 3.48Å
192K96.7Very high96.2Very high137 Ų13767.3 Ų67.360%0.59636%0.357SS*.  trans52.536.9180-64-171.6177.3-174.50112.9A185 D189 V190 S194 V195A185-K192 HydrophobicContact CB-CG 4.2Å; D189-K192 VanDerWaalsContact CG-CA 3.48Å; D189-K192 PolarHBondContact O-N 3.33Å; D189-K192 WeakPolarHBondContact OD1-CA 3.4Å; D189-K192 PolarHBondContact OD1-N 3.41Å; D189-K192 WeakPolarHBondContact OD2-CA 3.23Å; V190-K192 VanDerWaalsContact C-N 3.35Å; K192-S194 VanDerWaalsContact C-N 3.3Å; K192-S194 PolarHBondContact O-N 3.22Å; K192-V195 HydrophobicContact CB-CG2 3.67Å; K192-V195 HydrophobicContact CG-CG2 4.43Å; K192-V195 VanDerWaalsContact O-CG2 3.24Å; K192-V195 WeakPolarHBondContact O-CG2 3.35Å; K192-V195 PolarHBondContact O-N 3Å
193R95.5Very high96Very high168 Ų16873.2 Ų73.263%0.63438%0.38SS*.G310 helixtrans-68.2-33.3-178.4-69.7-178.9179.4-173.80.9111.8D189 L191 V195 I196D189-R193 PolarHBondContact OD1-N 2.7Å; D189-R193 PolarHBondContact OD2-N 2.84Å; L191-R193 HydrophobicContact CB-CG 3.96Å; L191-R193 PolarHBondContact O-N 3.48Å; R193-V195 PolarHBondContact O-N 3.43Å; R193-I196 PolarHBondContact O-N 2.99Å
194S95.2Very high95.8Very high9 Ų974.7 Ų74.76%0.06339%0.391CS..G310 helixtrans-68.3-14.5-178.863.20000114.2Y139 Y163 R183 D189 K192Y139-S194 WeakPolarHBondContact CB-OG 3.33Å; Y163-S194 WeakPolarHBondContact CD2-O 3.47Å; Y163-S194 WeakPolarHBondContact CE2-O 3.35Å; R183-S194 WeakPolarHBondContact CD-O 3.32Å; D189-S194 VanDerWaalsContact OD2-CB 3.24Å; D189-S194 WeakPolarHBondContact OD2-CB 3.23Å; D189-S194 PolarHBondContact OD2-N 3.43Å; D189-S194 PolarHBondContact OD2-OG 3.19Å; K192-S194 VanDerWaalsContact C-N 3.3Å; K192-S194 PolarHBondContact O-N 3.22Å
195V96.6Very high95.5Very high29 Ų2979.1 Ų79.118%0.17641%0.412CS..G310 helixtrans-115.216.1-176.7-66.30000113.1I161 R183 A185 K192 R193 P197I161-V195 HydrophobicContact CD1-CB 4.14Å; I161-V195 WeakPolarHBondContact CD1-O 3.5Å; I161-V195 HydrophobicContact CG1-CB 3.82Å; I161-V195 HydrophobicContact CG1-CG1 4.14Å; R183-V195 HydrophobicContact CB-CG1 4.13Å; A185-V195 HydrophobicContact CB-CG1 3.82Å; A185-V195 HydrophobicContact CB-CG2 4Å; A185-V195 VanDerWaalsContact N-CG1 3.32Å; K192-V195 HydrophobicContact CB-CG2 3.67Å; K192-V195 HydrophobicContact CG-CG2 4.43Å; K192-V195 VanDerWaalsContact O-CG2 3.24Å; K192-V195 WeakPolarHBondContact O-CG2 3.35Å; K192-V195 PolarHBondContact O-N 3Å; R193-V195 PolarHBondContact O-N 3.43Å; V195-P197 VanDerWaalsContact O-CD 3.27Å; V195-P197 WeakPolarHBondContact O-CD 3.17Å
196I96.2Very high95.2Very high105 Ų10581.6 Ų81.654%0.53842%0.42SS..SBendtrans-77.7113.7169.8-60.2173.9000107.4Y163 R193 M198Y163-I196 WeakPolarHBondContact CD2-O 3.49Å; Y163-I196 WeakPolarHBondContact CE2-O 3.35Å; R193-I196 PolarHBondContact O-N 2.99Å; I196-M198 PolarHBondContact O-N 3.25Å
197P95.7Very high94.9Very high85 Ų8581.8 Ų81.855%0.55242%0.421SS*.  trans-61.6136-176.3-22.534.3000111.9I161 Y163 V195I161-P197 HydrophobicContact CD1-CG 4.4Å; Y163-P197 WeakPolarHBondContact O-CA 3.46Å; V195-P197 VanDerWaalsContact O-CD 3.27Å; V195-P197 WeakPolarHBondContact O-CD 3.17Å
198M93Very high94.4Very high78 Ų7882.9 Ų82.938%0.38442%0.417SS..  trans-91.4136.6171.9-57.6-172.576.300110.2Y163 R164 I196Y163-M198 HydrophobicContact CE1-CG 4.1Å; Y163-M198 HydrophobicContact CE1-SD 3.68Å; Y163-M198 HydrophobicContact CE2-CG 3.91Å; Y163-M198 HydrophobicContact CE2-SD 4.37Å; Y163-M198 VanDerWaalsContact CZ-SD 3.52Å; Y163-M198 PolarHBondContact O-N 3.37Å; Y163-M198 PolarHBondContact OH-SD 3.07Å; R164-M198 HydrophobicContact CB-CB 4.16Å; I196-M198 PolarHBondContact O-N 3.25Å
199T89.5Confident93.6Very high145 Ų14583.9 Ų83.989%0.8942%0.416SS*.  trans-83.2-28178.251.10000112.9P201T199-P201 WeakPolarHBondContact O-CD 3.47Å
200R93.5Very high91.8Very high136 Ų13689.3 Ų89.351%0.51345%0.452SS..SBendtrans-79.7117.7-177.4-170-179.583.197.1-9.6110E206R200-E206 IonicContact CZ-OE2 3.28Å; R200-E206 VanDerWaalsContact CZ-OE2 3.24Å; R200-E206 IonicContact NH1-OE1 3.85Å; R200-E206 IonicContact NH1-OE2 2.75Å; R200-E206 PolarHBondContact NH1-OE2 2.78Å; R200-E206 IonicContact NH2-OE2 2.94Å; R200-E206 PolarHBondContact NH2-OE2 3.25Å
201P95.5Very high91.6Very high58 Ų5887.5 Ų87.538%0.37744%0.436SS..  trans-69.2149.6166.931.4-34.2000110R165 L167 T199R165-P201 HydrophobicContact CB-CB 4.31Å; R165-P201 WeakPolarHBondContact O-CA 3.35Å; L167-P201 HydrophobicContact CD1-CB 4.14Å; L167-P201 HydrophobicContact CD1-CG 4.39Å; L167-P201 HydrophobicContact CD2-CB 4.06Å; L167-P201 HydrophobicContact CG-CB 4Å; T199-P201 WeakPolarHBondContact O-CD 3.47Å
202I96.1Very high91.3Very high5 Ų585.8 Ų85.83%0.02643%0.427CS..BIsolated β-bridgetrans-125.4165.9-17962.6163.8000110.6R164 R165 V166 L167 E206 L207R164-I202 VanDerWaalsContact CZ-CD1 3.44Å; R165-I202 PolarHBondContact O-N 2.98Å; V166-I202 CarbonylContact C-O 3.51Å; V166-I202 WeakPolarHBondContact CA-O 3.22Å; V166-I202 HydrophobicContact CG1-CG1 4.39Å; V166-I202 HydrophobicContact CG2-CD1 4.39Å; V166-I202 HydrophobicContact CG2-CG1 4.17Å; L167-I202 PolarHBondContact N-O 3.24Å; I202-E206 HydrophobicContact CB-CB 4.16Å; I202-L207 HydrophobicContact CD1-CD2 3.61Å; I202-L207 HydrophobicContact CD1-CG 4.24Å
203R94.4Very high91Very high124 Ų12483 Ų8347%0.46842%0.417SS..  trans-98.3163.3170-62.2-178170.1-116.7-4.3111.6E205 E206R203-E205 HydrophobicContact CB-CG 4.21Å; R203-E205 WeakPolarHBondContact CB-OE1 3.32Å; R203-E205 VanDerWaalsContact CB-OE2 3.28Å; R203-E205 WeakPolarHBondContact CB-OE2 3.28Å; R203-E205 WeakPolarHBondContact CD-OE1 3.43Å; R203-E205 PolarHBondContact O-N 3.01Å; R203-E206 PolarHBondContact N-OE1 2.85Å; R203-E206 WeakPolarHBondContact O-CB 3.3Å; R203-E206 PolarHBondContact O-N 2.83Å
204P92.9Very high90.7Very high41 Ų4178 Ų7827%0.26640%0.404SS..G310 helixtrans-59.1-33.3-178-25.237000113.2V166 L167 Y169 E206 L207V166-P204 HydrophobicContact CG1-CG 4.17Å; L167-P204 VanDerWaalsContact O-CD 3.3Å; L167-P204 WeakPolarHBondContact O-CD 3.24Å; Y169-P204 HydrophobicContact CD2-CB 4.26Å; Y169-P204 HydrophobicContact CD2-CG 4.13Å; P204-E206 PolarHBondContact O-N 3.46Å; P204-L207 HydrophobicContact CB-CD1 4.48Å; P204-L207 WeakPolarHBondContact O-CB 3.35Å; P204-L207 WeakPolarHBondContact O-CG 3.35Å; P204-L207 PolarHBondContact O-N 3.17Å
205E92.7Very high90.5Very high138 Ų13882.3 Ų82.365%0.64543%0.426SS*.G310 helixtrans-66.7-15.8175.661.9-91.1-154.400114.4R203R203-E205 HydrophobicContact CB-CG 4.21Å; R203-E205 WeakPolarHBondContact CB-OE1 3.32Å; R203-E205 VanDerWaalsContact CB-OE2 3.28Å; R203-E205 WeakPolarHBondContact CB-OE2 3.28Å; R203-E205 WeakPolarHBondContact CD-OE1 3.43Å; R203-E205 PolarHBondContact O-N 3.01Å
206E92.5Very high90.1Very high74 Ų7485.9 Ų85.935%0.34644%0.442SS..G310 helixtrans-94.2-2176.8-60.2176.9-9300112.6R200 I202 R203 P204R200-E206 IonicContact CZ-OE2 3.28Å; R200-E206 VanDerWaalsContact CZ-OE2 3.24Å; R200-E206 IonicContact NH1-OE1 3.85Å; R200-E206 IonicContact NH1-OE2 2.75Å; R200-E206 PolarHBondContact NH1-OE2 2.78Å; R200-E206 IonicContact NH2-OE2 2.94Å; R200-E206 PolarHBondContact NH2-OE2 3.25Å; I202-E206 HydrophobicContact CB-CB 4.16Å; R203-E206 PolarHBondContact N-OE1 2.85Å; R203-E206 WeakPolarHBondContact O-CB 3.3Å; R203-E206 PolarHBondContact O-N 2.83Å; P204-E206 PolarHBondContact O-N 3.46Å
207L92.1Very high89.6Confident17 Ų1784.5 Ų84.59%0.08944%0.436CS..  trans-67.1136.1178.2-71.6170.6000111.1F143 V166 Y169 I202 P204 H209F143-L207 HydrophobicContact CE1-CD2 4.18Å; F143-L207 HydrophobicContact CE2-CD1 4.42Å; F143-L207 HydrophobicContact CZ-CD1 4.06Å; F143-L207 HydrophobicContact CZ-CD2 3.88Å; V166-L207 HydrophobicContact CG1-CD1 4.38Å; V166-L207 HydrophobicContact CG2-CD2 4.16Å; Y169-L207 HydrophobicContact CD2-CD1 4.13Å; Y169-L207 HydrophobicContact CE2-CD1 3.76Å; I202-L207 HydrophobicContact CD1-CD2 3.61Å; I202-L207 HydrophobicContact CD1-CG 4.24Å; P204-L207 HydrophobicContact CB-CD1 4.48Å; P204-L207 WeakPolarHBondContact O-CB 3.35Å; P204-L207 WeakPolarHBondContact O-CG 3.35Å; P204-L207 PolarHBondContact O-N 3.17Å; L207-H209 VanDerWaalsContact C-N 3.29Å; L207-H209 PolarHBondContact O-N 3.25Å
208E86.5Confident89.2Confident106 Ų10684.5 Ų84.550%0.49543%0.427SS..SBendtrans-69.6-31179.5-55.283.3177.400111.7R164R164-E208 IonicContact CZ-OE1 2.74Å; R164-E208 IonicContact CZ-OE2 3.45Å; R164-E208 VanDerWaalsContact CZ-OE2 3.3Å; R164-E208 VanDerWaalsContact NH1-CD 3.34Å; R164-E208 IonicContact NH1-OE1 3.82Å; R164-E208 PolarHBondContact NH1-OE1 2.72Å; R164-E208 IonicContact NH1-OE2 2.8Å; R164-E208 PolarHBondContact NH1-OE2 2.8Å; R164-E208 IonicContact NH2-OE1 2.6Å; R164-E208 IonicContact NH2-OE2 2.82Å; R164-E208 PolarHBondContact NH2-OE2 2.72Å
209H80.2Confident88.8Confident51 Ų5185 Ų8524%0.23643%0.43CS..  trans-140.787.1-177.7-55.7-53000110.4E96 G97 H103 L207E96-H209 HydrophobicContact CG-CB 4.17Å; G97-H209 WeakPolarHBondContact CA-NE2 3.05Å; H103-H209 AromaticContact CE1-CD2 3.74Å; L207-H209 VanDerWaalsContact C-N 3.29Å; L207-H209 PolarHBondContact O-N 3.25Å
210P60.4Low88.8Confident125 Ų12579.5 Ų79.581%0.81239%0.388SS*.  trans-71.70179.326.9-32.4000114.6K94K94-P210 PolarHBondContact NZ-O 3.31Å

Retrieved 210 of 210 residues in 787.4 ms (Link to these results)

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