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3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

Necessary for the introduction of cis unsaturation into fatty acids1. Catalyzes the dehydration of (3R)-3-hydroxydecanoyl-ACP to (2E)-decenoyl-ACP and then its isomerization to (3Z)-decenoyl-ACP2. Can catalyze the dehydratase reaction for beta-hydroxyacyl-ACPs with saturated chain lengths up to 16:0, being most active on intermediate chain length3,4,5. Is inactive in the dehydration of long chain unsaturated beta-hydroxyacyl-ACP6.

AlphaFold DB , UniProt , Accession P0A6Q3, Species ECOLI (Escherichia coli (strain K12)), Gene fabA, Length 172 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M63.4Low91Very high245 Ų24590.3 Ų90.3100%1.20745%0.451SS*.  0141.40-77.2-177.5-171.700107.3D3M1-D3 PolarHBondContact O-N 2.55Å
2V79.7Confident91.6Very high43 Ų4384.9 Ų84.926%0.26143%0.425SS..  trans-64131174.3172.60000108.5K4 F22V2-K4 VanDerWaalsContact C-N 3.25Å; V2-K4 PolarHBondContact O-N 3.23Å; V2-F22 HydrophobicContact CG1-CD1 3.66Å; V2-F22 HydrophobicContact CG1-CE1 3.8Å; V2-F22 HydrophobicContact CG2-CD1 4.27Å
3D80.2Confident92.1Very high86 Ų8678.4 Ų78.446%0.4639%0.392SS..  trans-69.687.4169.5174.725.9000108.9M1 R5 Y8M1-D3 PolarHBondContact O-N 2.55Å; D3-R5 PolarHBondContact O-N 2.97Å; D3-R5 IonicContact OD1-NE 2.73Å; D3-R5 IonicContact OD2-CZ 2.55Å; D3-R5 VanDerWaalsContact OD2-CZ 3.23Å; D3-R5 IonicContact OD2-NE 3.08Å; D3-R5 PolarHBondContact OD2-NE 3.08Å; D3-R5 IonicContact OD2-NH2 3.36Å; D3-R5 PolarHBondContact OD2-NH2 2.71Å; D3-Y8 PolarHBondContact O-OH 2.94Å
4K89.9Confident92.6Very high90 Ų9076.6 Ų76.639%0.39138%0.384SS..  trans-86.791.1-168.5-163.1-179.3-172172.70110.3V2 E45 W97V2-K4 VanDerWaalsContact C-N 3.25Å; V2-K4 PolarHBondContact O-N 3.23Å; K4-E45 VanDerWaalsContact NZ-CD 3.31Å; K4-E45 IonicContact NZ-OE1 3.28Å; K4-E45 PolarHBondContact NZ-OE1 3.07Å; K4-W97 HydrophobicContact CD-CZ2 4.19Å; K4-W97 VanDerWaalsContact CE-CE2 3.43Å; K4-W97 HydrophobicContact CG-CD2 4.17Å; K4-W97 VanDerWaalsContact CG-CE2 3.45Å; K4-W97 HydrophobicContact CG-CG 4.4Å; K4-W97 HydrophobicContact CG-CZ2 3.81Å
5R97Very high92.9Very high72 Ų7272.5 Ų72.527%0.27237%0.367SS..  trans-104.5159.8176.9-67.5176.2-83.7148.2-11110.9D3 Y8 D12 W97D3-R5 PolarHBondContact O-N 2.97Å; D3-R5 IonicContact OD1-NE 2.73Å; D3-R5 IonicContact OD2-CZ 2.55Å; D3-R5 VanDerWaalsContact OD2-CZ 3.23Å; D3-R5 IonicContact OD2-NE 3.08Å; D3-R5 PolarHBondContact OD2-NE 3.08Å; D3-R5 IonicContact OD2-NH2 3.36Å; D3-R5 PolarHBondContact OD2-NH2 2.71Å; R5-Y8 HydrophobicContact CB-CE1 4.18Å; R5-Y8 HydrophobicContact CB-CE2 4.2Å; R5-Y8 PolarHBondContact N-OH 2.75Å; R5-Y8 VanDerWaalsContact O-CE2 3.24Å; R5-Y8 WeakPolarHBondContact O-CE2 3.36Å; R5-Y8 PolarHBondContact O-OH 2.81Å; R5-D12 IonicContact CZ-OD1 3.76Å; R5-D12 IonicContact CZ-OD2 3.23Å; R5-D12 IonicContact NH1-OD1 2.81Å; R5-D12 PolarHBondContact NH1-OD1 2.73Å; R5-D12 VanDerWaalsContact NH1-OD1 3.08Å; R5-D12 IonicContact NH1-OD2 2.75Å; R5-D12 PolarHBondContact NH1-OD2 2.9Å; R5-D12 IonicContact NH2-OD1 3.86Å; R5-D12 PolarHBondContact NH2-OD1 3.47Å; R5-D12 IonicContact NH2-OD2 2.97Å; R5-W97 PolarHBondContact O-NE1 2.85Å
6E97.7Very high93.3Very high136 Ų13668 Ų6864%0.63634%0.344SS*.SBendtrans-86-11.6176.8-61.3-172170.300112.9K42 M43E6-K42 CarbonylContact O-C 3.53Å; E6-K42 VanDerWaalsContact O-C 3.29Å; E6-K42 VanDerWaalsContact O-CA 3.26Å; E6-K42 WeakPolarHBondContact O-CA 3.37Å; E6-M43 PolarHBondContact O-N 3.33Å
7S98.6Very high93.5Very high66 Ų6664.9 Ų64.946%0.46233%0.334SS..  trans-147.2153.5177.662.80000111.5V40S7-V40 CarbonylContact C-O 3.58Å; S7-V40 VanDerWaalsContact CA-O 3.24Å; S7-V40 WeakPolarHBondContact CA-O 3.42Å; S7-V40 WeakPolarHBondContact CB-O 3.41Å
8Y98.7Very high93.8Very high4 Ų468.9 Ų68.92%0.01634%0.344CS..BIsolated β-bridgetrans-140.6132.8-175.3-65.7-88.2000110.9D3 R5 D12 L21 R39 V40 M43 F93 W97D3-Y8 PolarHBondContact O-OH 2.94Å; R5-Y8 HydrophobicContact CB-CE1 4.18Å; R5-Y8 HydrophobicContact CB-CE2 4.2Å; R5-Y8 PolarHBondContact N-OH 2.75Å; R5-Y8 VanDerWaalsContact O-CE2 3.24Å; R5-Y8 WeakPolarHBondContact O-CE2 3.36Å; R5-Y8 PolarHBondContact O-OH 2.81Å; Y8-D12 HydrophobicContact CD1-CB 3.86Å; Y8-D12 HydrophobicContact CG-CB 4.4Å; Y8-L21 HydrophobicContact CD1-CD1 4.37Å; Y8-L21 HydrophobicContact CD1-CD2 4.06Å; Y8-L21 HydrophobicContact CE1-CD1 4.11Å; Y8-L21 HydrophobicContact CE1-CD2 4.04Å; Y8-R39 WeakPolarHBondContact O-CA 3.39Å; Y8-V40 HydrophobicContact CD2-CB 4.37Å; Y8-V40 PolarHBondContact N-O 2.86Å; Y8-V40 PolarHBondContact O-N 2.87Å; Y8-M43 HydrophobicContact CD2-CE 3.91Å; Y8-M43 HydrophobicContact CE2-CE 3.32Å; Y8-F93 HydrophobicContact CD1-CZ 4.38Å; Y8-F93 AromaticContact CD2-CE1 3.92Å; Y8-F93 HydrophobicContact CD2-CE1 3.92Å; Y8-F93 AromaticContact CD2-CZ 3.99Å; Y8-F93 HydrophobicContact CD2-CZ 3.99Å; Y8-F93 HydrophobicContact CE2-CE1 4.08Å; Y8-F93 HydrophobicContact CE2-CZ 4.26Å; Y8-F93 HydrophobicContact CG-CE1 4.43Å; Y8-F93 HydrophobicContact CG-CZ 4.06Å; Y8-W97 AromaticContact CE2-CD1 3.99Å; Y8-W97 AromaticContact CZ-CD1 3.98Å; Y8-W97 PolarHBondContact OH-NE1 2.93Å
9T98.6Very high93.9Very high69 Ų6966.1 Ų66.142%0.42333%0.334SS..  trans-80.6172.4179.663.20000112.2E11 D12 L13T9-E11 VanDerWaalsContact C-N 3.25Å; T9-E11 PolarHBondContact O-N 3.45Å; T9-D12 WeakPolarHBondContact CB-OD2 3.44Å; T9-D12 PolarHBondContact N-OD2 3.22Å; T9-D12 WeakPolarHBondContact O-CB 3.34Å; T9-D12 PolarHBondContact O-N 3.44Å; T9-D12 VanDerWaalsContact O-N 3.15Å; T9-D12 VanDerWaalsContact OG1-CG 3.25Å; T9-D12 PolarHBondContact OG1-N 2.83Å; T9-D12 PolarHBondContact OG1-OD2 2.86Å; T9-L13 WeakPolarHBondContact O-CG 3.24Å; T9-L13 PolarHBondContact O-N 2.7Å
10K98.6Very high94Very high52 Ų5268.5 Ų68.523%0.22634%0.344CS..Hα-helixtrans-57.8-42.4175.7-174.571.4-176.7-171.70111.5D12 L13 L14 M37 D38K10-D12 VanDerWaalsContact C-N 3.3Å; K10-D12 PolarHBondContact O-N 3.37Å; K10-L13 PolarHBondContact O-N 3.33Å; K10-L13 VanDerWaalsContact O-N 3.14Å; K10-L14 HydrophobicContact CG-CD1 4.24Å; K10-L14 HydrophobicContact CG-CG 4.45Å; K10-L14 VanDerWaalsContact O-CG 3.32Å; K10-L14 WeakPolarHBondContact O-CG 3.24Å; K10-L14 PolarHBondContact O-N 3.41Å; K10-M37 PolarHBondContact NZ-O 3.27Å; K10-D38 WeakPolarHBondContact CA-O 3.19Å; K10-D38 WeakPolarHBondContact CB-O 3.34Å; K10-D38 HydrophobicContact CD-CB 4.05Å; K10-D38 WeakPolarHBondContact CD-O 3.37Å; K10-D38 WeakPolarHBondContact CD-OD1 3.26Å; K10-D38 WeakPolarHBondContact CE-OD1 3.33Å; K10-D38 PolarHBondContact N-O 3.17Å; K10-D38 VanDerWaalsContact N-O 3.14Å; K10-D38 IonicContact NZ-OD1 3.94Å; K10-D38 PolarHBondContact NZ-OD1 2.87Å
11E98.5Very high94.2Very high130 Ų13066.2 Ų66.261%0.60733%0.333SS*.Hα-helixtrans-61.3-40.2179.3-67.768.9-154.200111.1T9 L14 A15T9-E11 VanDerWaalsContact C-N 3.25Å; T9-E11 PolarHBondContact O-N 3.45Å; E11-L14 PolarHBondContact O-N 3.28Å; E11-A15 WeakPolarHBondContact O-CB 3.43Å; E11-A15 PolarHBondContact O-N 2.86Å
12D98.3Very high95.7Very high26 Ų2655.6 Ų55.614%0.13928%0.28CS..Hα-helixtrans-63.7-42.4173.8-64.1-58.8000112R5 Y8 T9 K10 L14 A15 S16R5-D12 IonicContact CZ-OD1 3.76Å; R5-D12 IonicContact CZ-OD2 3.23Å; R5-D12 IonicContact NH1-OD1 2.81Å; R5-D12 PolarHBondContact NH1-OD1 2.73Å; R5-D12 VanDerWaalsContact NH1-OD1 3.08Å; R5-D12 IonicContact NH1-OD2 2.75Å; R5-D12 PolarHBondContact NH1-OD2 2.9Å; R5-D12 IonicContact NH2-OD1 3.86Å; R5-D12 PolarHBondContact NH2-OD1 3.47Å; R5-D12 IonicContact NH2-OD2 2.97Å; Y8-D12 HydrophobicContact CD1-CB 3.86Å; Y8-D12 HydrophobicContact CG-CB 4.4Å; T9-D12 WeakPolarHBondContact CB-OD2 3.44Å; T9-D12 PolarHBondContact N-OD2 3.22Å; T9-D12 WeakPolarHBondContact O-CB 3.34Å; T9-D12 PolarHBondContact O-N 3.44Å; T9-D12 VanDerWaalsContact O-N 3.15Å; T9-D12 VanDerWaalsContact OG1-CG 3.25Å; T9-D12 PolarHBondContact OG1-N 2.83Å; T9-D12 PolarHBondContact OG1-OD2 2.86Å; K10-D12 VanDerWaalsContact C-N 3.3Å; K10-D12 PolarHBondContact O-N 3.37Å; D12-L14 VanDerWaalsContact C-N 3.34Å; D12-A15 WeakPolarHBondContact O-CB 3.5Å; D12-A15 PolarHBondContact O-N 3.41Å; D12-S16 PolarHBondContact O-N 2.94Å
13L98.6Very high96.4Very high0 Ų055 Ų550%028%0.282CS..Hα-helixtrans-67.6-36.9178.9-57-168.7000111.6T9 K10 S16 G17 L29 L35 M37 V40 F93T9-L13 WeakPolarHBondContact O-CG 3.24Å; T9-L13 PolarHBondContact O-N 2.7Å; K10-L13 PolarHBondContact O-N 3.33Å; K10-L13 VanDerWaalsContact O-N 3.14Å; L13-S16 WeakPolarHBondContact O-CB 3.49Å; L13-S16 PolarHBondContact O-N 2.87Å; L13-G17 PolarHBondContact O-N 3.43Å; L13-L29 HydrophobicContact CB-CD1 4.05Å; L13-L29 HydrophobicContact CD2-CD1 3.85Å; L13-L29 HydrophobicContact CG-CD1 4.37Å; L13-L35 HydrophobicContact CB-CD2 4.25Å; L13-M37 HydrophobicContact CD1-CB 4.45Å; L13-M37 HydrophobicContact CD1-CG 3.51Å; L13-V40 HydrophobicContact CD2-CG2 4.07Å; L13-F93 HydrophobicContact CD2-CE2 4.2Å; L13-F93 HydrophobicContact CD2-CZ 4.19Å
14L98.6Very high97Very high53 Ų5356.3 Ų56.328%0.27731%0.305SS..Hα-helixtrans-65.6-39172.5-66.9174.3000111.4K10 E11 D12 S16 G17 R18 P32 L35K10-L14 HydrophobicContact CG-CD1 4.24Å; K10-L14 HydrophobicContact CG-CG 4.45Å; K10-L14 VanDerWaalsContact O-CG 3.32Å; K10-L14 WeakPolarHBondContact O-CG 3.24Å; K10-L14 PolarHBondContact O-N 3.41Å; E11-L14 PolarHBondContact O-N 3.28Å; D12-L14 VanDerWaalsContact C-N 3.34Å; L14-S16 VanDerWaalsContact C-N 3.33Å; L14-G17 PolarHBondContact O-N 3.14Å; L14-R18 PolarHBondContact O-N 3.48Å; L14-R18 VanDerWaalsContact O-N 3.15Å; L14-R18 PolarHBondContact O-NH1 3.15Å; L14-P32 HydrophobicContact CD2-CG 3.71Å; L14-L35 HydrophobicContact CD2-CD2 4.09Å
15A97.8Very high97.2Very high15 Ų1558.5 Ų58.512%0.12431%0.314CS..Hα-helixtrans-63.6-38.1172.900000112E11 D12 G17 R18 G19 E20E11-A15 WeakPolarHBondContact O-CB 3.43Å; E11-A15 PolarHBondContact O-N 2.86Å; D12-A15 WeakPolarHBondContact O-CB 3.5Å; D12-A15 PolarHBondContact O-N 3.41Å; A15-G17 VanDerWaalsContact C-N 3.34Å; A15-G17 PolarHBondContact O-N 2.92Å; A15-R18 VanDerWaalsContact CA-NH2 3.29Å; A15-R18 CarbonylContact O-C 3.53Å; A15-R18 PolarHBondContact O-N 2.87Å; A15-R18 VanDerWaalsContact O-N 3.14Å; A15-G19 PolarHBondContact O-N 3.24Å; A15-G19 VanDerWaalsContact O-N 3.15Å; A15-E20 HydrophobicContact CB-CB 4.14Å; A15-E20 WeakPolarHBondContact O-CB 3.44Å; A15-E20 PolarHBondContact O-N 2.74Å
16S98Very high97.2Very high1 Ų155.7 Ų55.71%0.00731%0.307CS..Hα-helixtrans-59.3-44.3170.7-1800000111.8D12 L13 L14 R18 G19 L29D12-S16 PolarHBondContact O-N 2.94Å; L13-S16 WeakPolarHBondContact O-CB 3.49Å; L13-S16 PolarHBondContact O-N 2.87Å; L14-S16 VanDerWaalsContact C-N 3.33Å; S16-R18 PolarHBondContact O-N 2.91Å; S16-G19 PolarHBondContact O-N 2.94Å; S16-L29 PolarHBondContact OG-N 3Å
17G98Very high97.2Very high16 Ų1649.4 Ų49.417%0.16528%0.279CS..Hα-helixtrans-60.2-28.317500000114.3L13 L14 A15 Q28 L29L13-G17 PolarHBondContact O-N 3.43Å; L14-G17 PolarHBondContact O-N 3.14Å; A15-G17 VanDerWaalsContact C-N 3.34Å; A15-G17 PolarHBondContact O-N 2.92Å; G17-Q28 PolarHBondContact O-NE2 3.29Å; G17-L29 VanDerWaalsContact CA-O 3.29Å; G17-L29 WeakPolarHBondContact CA-O 3.36Å
18R97.6Very high97.2Very high136 Ų13651.5 Ų51.551%0.51328%0.281SS..THydrogen-bonded Turntrans-87.1-2.1173.9-64-173.9-58.1-85.5-2.3114.1L14 A15 S16 E20L14-R18 PolarHBondContact O-N 3.48Å; L14-R18 VanDerWaalsContact O-N 3.15Å; L14-R18 PolarHBondContact O-NH1 3.15Å; A15-R18 VanDerWaalsContact CA-NH2 3.29Å; A15-R18 CarbonylContact O-C 3.53Å; A15-R18 PolarHBondContact O-N 2.87Å; A15-R18 VanDerWaalsContact O-N 3.14Å; S16-R18 PolarHBondContact O-N 2.91Å; R18-E20 VanDerWaalsContact C-N 3.3Å; R18-E20 HydrophobicContact CB-CG 3.96Å; R18-E20 WeakPolarHBondContact CB-OE1 3.44Å; R18-E20 WeakPolarHBondContact CD-OE1 3.38Å; R18-E20 IonicContact CZ-OE1 3.63Å; R18-E20 IonicContact CZ-OE2 3.82Å; R18-E20 VanDerWaalsContact CZ-OE2 3.27Å; R18-E20 IonicContact NE-OE1 3.93Å; R18-E20 PolarHBondContact NE-OE1 3Å; R18-E20 IonicContact NE-OE2 2.73Å; R18-E20 PolarHBondContact NE-OE2 2.75Å; R18-E20 IonicContact NH2-OE1 3.27Å; R18-E20 IonicContact NH2-OE2 3.96Å; R18-E20 PolarHBondContact NH2-OE2 2.93Å
19G96.6Very high97.2Very high15 Ų1551.7 Ų51.716%0.15528%0.282CS..THydrogen-bonded Turntrans75.917.1-177.500000114.2A15 S16 G23 Q28A15-G19 PolarHBondContact O-N 3.24Å; A15-G19 VanDerWaalsContact O-N 3.15Å; S16-G19 PolarHBondContact O-N 2.94Å; G19-G23 CarbonylContact O-C 3.51Å; G19-G23 WeakPolarHBondContact O-CA 3.46Å; G19-Q28 VanDerWaalsContact N-NE2 3.15Å
20E96.3Very high97.2Very high114 Ų11450.3 Ų50.353%0.53327%0.274SS..  trans-87.6-30-177-64.6161.8-171.400111.7A15 R18A15-E20 HydrophobicContact CB-CB 4.14Å; A15-E20 WeakPolarHBondContact O-CB 3.44Å; A15-E20 PolarHBondContact O-N 2.74Å; R18-E20 VanDerWaalsContact C-N 3.3Å; R18-E20 HydrophobicContact CB-CG 3.96Å; R18-E20 WeakPolarHBondContact CB-OE1 3.44Å; R18-E20 WeakPolarHBondContact CD-OE1 3.38Å; R18-E20 IonicContact CZ-OE1 3.63Å; R18-E20 IonicContact CZ-OE2 3.82Å; R18-E20 VanDerWaalsContact CZ-OE2 3.27Å; R18-E20 IonicContact NE-OE1 3.93Å; R18-E20 PolarHBondContact NE-OE1 3Å; R18-E20 IonicContact NE-OE2 2.73Å; R18-E20 PolarHBondContact NE-OE2 2.75Å; R18-E20 IonicContact NH2-OE1 3.27Å; R18-E20 IonicContact NH2-OE2 3.96Å; R18-E20 PolarHBondContact NH2-OE2 2.93Å
21L96.8Very high97.2Very high21 Ų2150.6 Ų50.611%0.1129%0.286CS..SBendtrans-74.4-48.5-172.7-170.568.1000113.3Y8 F93Y8-L21 HydrophobicContact CD1-CD1 4.37Å; Y8-L21 HydrophobicContact CD1-CD2 4.06Å; Y8-L21 HydrophobicContact CE1-CD1 4.11Å; Y8-L21 HydrophobicContact CE1-CD2 4.04Å; L21-F93 HydrophobicContact CD2-CE2 3.64Å; L21-F93 HydrophobicContact CD2-CZ 3.71Å
22F95.8Very high97.1Very high23 Ų2347.9 Ų47.910%0.10128%0.28CS..SBendtrans-100.73.4178.4-57.5-38000112.9V2 P27 F93 W97V2-F22 HydrophobicContact CG1-CD1 3.66Å; V2-F22 HydrophobicContact CG1-CE1 3.8Å; V2-F22 HydrophobicContact CG2-CD1 4.27Å; F22-P27 HydrophobicContact CD2-CG 3.95Å; F22-P27 WeakPolarHBondContact CD2-O 3.35Å; F22-P27 HydrophobicContact CE2-CG 4.37Å; F22-F93 AromaticContact CE2-CD2 3.58Å; F22-F93 HydrophobicContact CE2-CD2 3.58Å; F22-F93 AromaticContact CE2-CE2 3.71Å; F22-F93 HydrophobicContact CE2-CE2 3.71Å; F22-F93 HydrophobicContact CE2-CG 4.11Å; F22-F93 HydrophobicContact CE2-CZ 4.31Å; F22-F93 HydrophobicContact CZ-CD1 4.25Å; F22-F93 AromaticContact CZ-CD2 3.76Å; F22-F93 HydrophobicContact CZ-CD2 3.76Å; F22-F93 HydrophobicContact CZ-CE1 4.02Å; F22-F93 AromaticContact CZ-CE2 3.52Å; F22-F93 HydrophobicContact CZ-CE2 3.52Å; F22-F93 HydrophobicContact CZ-CG 4.14Å; F22-F93 AromaticContact CZ-CZ 3.66Å; F22-F93 HydrophobicContact CZ-CZ 3.66Å; F22-W97 HydrophobicContact CE1-CB 4.36Å; F22-W97 HydrophobicContact CZ-CB 4.14Å
23G93.6Very high97.2Very high30 Ų3051.8 Ų51.831%0.30930%0.301SS..  trans72.2177.9-176.700000113.9G19 K25 G26G19-G23 CarbonylContact O-C 3.51Å; G19-G23 WeakPolarHBondContact O-CA 3.46Å; G23-K25 PolarHBondContact O-N 2.81Å; G23-G26 PolarHBondContact O-N 3.29Å
24A93.3Very high97.2Very high113 Ų11356 Ų5693%0.93432%0.322SS*.THydrogen-bonded Turntrans-60.8-18.7-170.700000115.6
25K94.7Very high97.2Very high137 Ų13754 Ų5460%0.59631%0.311SS*.THydrogen-bonded Turntrans-99.5-10.5177.1-65-172.3178.8-175.30113.6G23 E101 G102G23-K25 PolarHBondContact O-N 2.81Å; K25-E101 HydrophobicContact CB-CB 4.39Å; K25-E101 HydrophobicContact CB-CG 4.18Å; K25-E101 WeakPolarHBondContact CD-OE1 3.42Å; K25-E101 CarbonylContact O-C 3.54Å; K25-E101 WeakPolarHBondContact O-CA 3.46Å; K25-G102 PolarHBondContact O-N 2.81Å
26G96Very high97.2Very high12 Ų1253.5 Ų53.512%0.12431%0.307CS..SBendtrans-83.7165.6-179.200000112.7G23 G102G23-G26 PolarHBondContact O-N 3.29Å; G26-G102 CarbonylContact C-O 3.56Å
27P97.6Very high97.3Very high5 Ų553.5 Ų53.53%0.03231%0.307CS..  trans-68.3155.7172.827.7-32.1000111.2F22 G102 L165F22-P27 HydrophobicContact CD2-CG 3.95Å; F22-P27 WeakPolarHBondContact CD2-O 3.35Å; F22-P27 HydrophobicContact CE2-CG 4.37Å; P27-G102 WeakPolarHBondContact CA-O 3.45Å; P27-L165 HydrophobicContact CB-CD2 3.81Å; P27-L165 HydrophobicContact CG-CD1 4.15Å; P27-L165 HydrophobicContact CG-CD2 4.06Å
28Q98.3Very high97.3Very high110 Ų11054 Ų5451%0.51431%0.305SS..  trans-113.2143.8174.4-61.6176.7-74.800109.1G17 G19G17-Q28 PolarHBondContact O-NE2 3.29Å; G19-Q28 VanDerWaalsContact N-NE2 3.15Å
29L98.7Very high97.4Very high7 Ų752.3 Ų52.34%0.03730%0.299CS..PPolyproline II helixtrans-70.4158.9159.5-75.2171.1000110.2L13 S16 G17 L35 Q89 F93L13-L29 HydrophobicContact CB-CD1 4.05Å; L13-L29 HydrophobicContact CD2-CD1 3.85Å; L13-L29 HydrophobicContact CG-CD1 4.37Å; S16-L29 PolarHBondContact OG-N 3Å; G17-L29 VanDerWaalsContact CA-O 3.29Å; G17-L29 WeakPolarHBondContact CA-O 3.36Å; L29-L35 HydrophobicContact CB-CD1 4.17Å; L29-L35 HydrophobicContact CD1-CD1 4.12Å; L29-Q89 HydrophobicContact CD2-CB 3.81Å; L29-Q89 HydrophobicContact CD2-CG 4.44Å; L29-F93 HydrophobicContact CD1-CD2 3.67Å; L29-F93 HydrophobicContact CD1-CE2 3.91Å; L29-F93 HydrophobicContact CD2-CB 4.23Å; L29-F93 HydrophobicContact CD2-CD2 4.21Å; L29-F93 HydrophobicContact CG-CD2 3.79Å; L29-F93 HydrophobicContact CG-CE2 4.43Å
30P98.8Very high97.5Very high40 Ų4051.7 Ų51.726%0.2629%0.292SS..PPolyproline II helixtrans-59.4148.3163.3-22.836.2000110.7M34 L35 Q89P30-M34 HydrophobicContact CB-CB 3.61Å; P30-M34 HydrophobicContact CG-CB 4.5Å; P30-L35 WeakPolarHBondContact O-CB 3.35Å; P30-Q89 HydrophobicContact CG-CG 3.86Å
31A98.4Very high97.6Very high58 Ų5848.9 Ų48.948%0.47928%0.283SS..PPolyproline II helixtrans-81.7162.5165.900000110.2N33 M34 L35A31-N33 PolarHBondContact O-N 3.36Å; A31-M34 PolarHBondContact O-N 2.65Å; A31-L35 PolarHBondContact O-N 3.29Å
32P98.4Very high97.7Very high74 Ų7452.7 Ų52.748%0.48130%0.298SS..THydrogen-bonded Turntrans-50.4136.2165.3-26.635.7000111L14 L35L14-P32 HydrophobicContact CD2-CG 3.71Å; P32-L35 HydrophobicContact CG-CB 4.45Å
33N98.5Very high97.8Very high107 Ų10751.6 Ų51.657%0.57229%0.294SS*.THydrogen-bonded Turncis-95.18.712.7-74.8-17000115.8A31 M36 W66A31-N33 PolarHBondContact O-N 3.36Å; N33-M36 WeakPolarHBondContact O-CE 3.36Å; N33-W66 HydrophobicContact CB-CG 4.37Å; N33-W66 PolarHBondContact O-NE1 2.82Å; N33-W66 VanDerWaalsContact O-NE1 3.1Å
34M98.8Very high98Very high90 Ų9051.6 Ų51.644%0.44329%0.287SS..THydrogen-bonded Turntrans-91.5-12.4179.6-80.1-61.6-61.300113.9P30 A31 M36 L82 Q89P30-M34 HydrophobicContact CB-CB 3.61Å; P30-M34 HydrophobicContact CG-CB 4.5Å; A31-M34 PolarHBondContact O-N 2.65Å; M34-M36 PolarHBondContact O-N 3.09Å; M34-L82 HydrophobicContact CE-CD2 4.21Å; M34-L82 HydrophobicContact SD-CD2 4.15Å; M34-Q89 PolarHBondContact O-NE2 2.95Å
35L98.8Very high98.2Very high10 Ų1051.4 Ų51.45%0.05227%0.267CS..  trans-67.8114173.8-178.559.1000110.4L13 L14 L29 P30 A31 P32 M37L13-L35 HydrophobicContact CB-CD2 4.25Å; L14-L35 HydrophobicContact CD2-CD2 4.09Å; L29-L35 HydrophobicContact CB-CD1 4.17Å; L29-L35 HydrophobicContact CD1-CD1 4.12Å; P30-L35 WeakPolarHBondContact O-CB 3.35Å; A31-L35 PolarHBondContact O-N 3.29Å; P32-L35 HydrophobicContact CG-CB 4.45Å; L35-M37 HydrophobicContact CD1-CG 4.26Å
36M98.9Very high98.4Very high5 Ų549.3 Ų49.33%0.02527%0.266CS..  trans-105.429-173.4-70.2-62.5119.700113.8N33 M34 F67 M78 L82 A86 Y127N33-M36 WeakPolarHBondContact O-CE 3.36Å; M34-M36 PolarHBondContact O-N 3.09Å; M36-F67 HydrophobicContact SD-CE1 4.38Å; M36-M78 HydrophobicContact SD-CE 4.1Å; M36-L82 HydrophobicContact CE-CD1 4.19Å; M36-L82 HydrophobicContact CE-CD2 4.45Å; M36-L82 HydrophobicContact CG-CB 4.01Å; M36-L82 HydrophobicContact CG-CD2 4.34Å; M36-L82 HydrophobicContact SD-CB 3.76Å; M36-L82 HydrophobicContact SD-CD1 3.92Å; M36-L82 HydrophobicContact SD-CD2 4.32Å; M36-L82 HydrophobicContact SD-CG 4.22Å; M36-A86 HydrophobicContact CB-CB 3.69Å; M36-Y127 WeakPolarHBondContact O-CE2 3.49Å; M36-Y127 VanDerWaalsContact O-CZ 3.28Å; M36-Y127 PolarHBondContact O-OH 3.47Å
37M98.8Very high98.4Very high1 Ų150 Ų501%0.00527%0.273CS..  trans-152154.517162.4-133.865.300110.9K10 L13 L35 A57 A86 Q89 L90 Y127K10-M37 PolarHBondContact NZ-O 3.27Å; L13-M37 HydrophobicContact CD1-CB 4.45Å; L13-M37 HydrophobicContact CD1-CG 3.51Å; L35-M37 HydrophobicContact CD1-CG 4.26Å; M37-A57 HydrophobicContact CB-CB 4.47Å; M37-A86 HydrophobicContact CE-CB 3.93Å; M37-Q89 HydrophobicContact CE-CB 3.79Å; M37-Q89 HydrophobicContact CE-CG 4.41Å; M37-L90 HydrophobicContact CE-CG 4.38Å; M37-L90 HydrophobicContact SD-CD1 4.48Å; M37-L90 HydrophobicContact SD-CD2 3.5Å; M37-L90 VanDerWaalsContact SD-CD2 3.5Å; M37-L90 HydrophobicContact SD-CG 3.79Å; M37-Y127 HydrophobicContact CB-CD2 4.44Å; M37-Y127 HydrophobicContact CB-CE2 4.16Å
38D98.9Very high98.4Very high26 Ų2651.2 Ų51.214%0.13929%0.287CS..SBendtrans-100.5-28.6176.4-68.7-43.9000112.9K10 E58 D60K10-D38 WeakPolarHBondContact CA-O 3.19Å; K10-D38 WeakPolarHBondContact CB-O 3.34Å; K10-D38 HydrophobicContact CD-CB 4.05Å; K10-D38 WeakPolarHBondContact CD-O 3.37Å; K10-D38 WeakPolarHBondContact CD-OD1 3.26Å; K10-D38 WeakPolarHBondContact CE-OD1 3.33Å; K10-D38 PolarHBondContact N-O 3.17Å; K10-D38 VanDerWaalsContact N-O 3.14Å; K10-D38 IonicContact NZ-OD1 3.94Å; K10-D38 PolarHBondContact NZ-OD1 2.87Å; D38-E58 PolarHBondContact N-O 3.32Å; D38-D60 WeakPolarHBondContact OD2-CB 3.39Å; D38-D60 PolarHBondContact OD2-N 3.24Å
39R98.9Very high98.4Very high101 Ų10151 Ų5138%0.38129%0.289SS..EExtended strand (participates in β ladder)trans-157.8146.8-175.358.5-163.286.4-136.15.2111.1Y8 V41 A57 E58 D60Y8-R39 WeakPolarHBondContact O-CA 3.39Å; R39-V41 HydrophobicContact CG-CG1 3.91Å; R39-A57 CarbonylContact O-C 3.52Å; R39-A57 VanDerWaalsContact O-CA 3.23Å; R39-A57 WeakPolarHBondContact O-CA 3.33Å; R39-A57 VanDerWaalsContact O-CB 3.31Å; R39-A57 WeakPolarHBondContact O-CB 3.49Å; R39-E58 HydrophobicContact CG-CB 3.89Å; R39-E58 PolarHBondContact N-O 3.24Å; R39-E58 PolarHBondContact O-N 3.29Å; R39-D60 IonicContact CZ-OD2 2.74Å; R39-D60 IonicContact NE-OD2 3.56Å; R39-D60 IonicContact NH2-OD2 3.9Å; R39-D60 PolarHBondContact NH2-OD2 3.15Å
40V98.9Very high98.4Very high2 Ų254.5 Ų54.51%0.01230%0.304CS..EExtended strand (participates in β ladder)trans-99.6113.4163.81760000106.3S7 Y8 L13 M43 V55 E56 A57 L90 F93S7-V40 CarbonylContact C-O 3.58Å; S7-V40 VanDerWaalsContact CA-O 3.24Å; S7-V40 WeakPolarHBondContact CA-O 3.42Å; S7-V40 WeakPolarHBondContact CB-O 3.41Å; Y8-V40 HydrophobicContact CD2-CB 4.37Å; Y8-V40 PolarHBondContact N-O 2.86Å; Y8-V40 PolarHBondContact O-N 2.87Å; L13-V40 HydrophobicContact CD2-CG2 4.07Å; V40-M43 HydrophobicContact CG1-CB 4.29Å; V40-V55 HydrophobicContact CG1-CG1 3.99Å; V40-E56 CarbonylContact C-O 3.55Å; V40-A57 HydrophobicContact CG2-CB 4.18Å; V40-L90 HydrophobicContact CG2-CD2 4Å; V40-F93 HydrophobicContact CG2-CE1 4.35Å
41V98.8Very high98.4Very high55 Ų5557.2 Ų57.233%0.33332%0.316SS..EExtended strand (participates in β ladder)trans-88.7-23.6-174.6-62.80000112.6R39 E56 E58R39-V41 HydrophobicContact CG-CG1 3.91Å; V41-E56 HydrophobicContact CG2-CB 3.84Å; V41-E56 HydrophobicContact CG2-CG 3.68Å; V41-E56 WeakPolarHBondContact CG2-O 3.19Å; V41-E56 PolarHBondContact N-O 2.85Å; V41-E58 HydrophobicContact CG1-CG 3.94Å; V41-E58 HydrophobicContact CG2-CG 4.4Å
42K98.6Very high98.4Very high101 Ų10160 Ų6044%0.43932%0.318SS..EExtended strand (participates in β ladder)trans-153.1137.3178.4-171.7171.8-178.2177.30111.1E6 T44 Y54 V55 E56E6-K42 CarbonylContact O-C 3.53Å; E6-K42 VanDerWaalsContact O-C 3.29Å; E6-K42 VanDerWaalsContact O-CA 3.26Å; E6-K42 WeakPolarHBondContact O-CA 3.37Å; K42-T44 HydrophobicContact CG-CG2 4.27Å; K42-Y54 HydrophobicContact CD-CD1 4.22Å; K42-Y54 HydrophobicContact CD-CE1 4.19Å; K42-Y54 HydrophobicContact CG-CD1 4.42Å; K42-V55 CarbonylContact O-C 3.57Å; K42-V55 WeakPolarHBondContact O-CA 3.46Å; K42-E56 HydrophobicContact CB-CB 4.24Å; K42-E56 PolarHBondContact N-O 2.82Å; K42-E56 PolarHBondContact O-N 3.14Å
43M98.3Very high98.4Very high0 Ų056.4 Ų56.40%030%0.295CS..EExtended strand (participates in β ladder)trans-146.7128.6171.1-175155.551.900110.2E6 Y8 V40 Y54 V55 F93 Y94 W97E6-M43 PolarHBondContact O-N 3.33Å; Y8-M43 HydrophobicContact CD2-CE 3.91Å; Y8-M43 HydrophobicContact CE2-CE 3.32Å; V40-M43 HydrophobicContact CG1-CB 4.29Å; M43-Y54 WeakPolarHBondContact CA-O 3.32Å; M43-V55 HydrophobicContact CB-CG2 4.42Å; M43-V55 HydrophobicContact CG-CG2 3.82Å; M43-V55 HydrophobicContact SD-CG2 3.86Å; M43-F93 HydrophobicContact CE-CD1 4.12Å; M43-F93 HydrophobicContact CE-CE1 3.64Å; M43-F93 HydrophobicContact SD-CD1 4.17Å; M43-F93 HydrophobicContact SD-CE1 4.29Å; M43-Y94 HydrophobicContact CG-CD2 3.79Å; M43-Y94 HydrophobicContact CG-CE2 3.99Å; M43-Y94 HydrophobicContact SD-CD2 3.64Å; M43-Y94 HydrophobicContact SD-CE2 4.4Å; M43-W97 HydrophobicContact CE-CB 3.77Å; M43-W97 HydrophobicContact CE-CD2 3.53Å; M43-W97 HydrophobicContact CE-CE3 4.39Å; M43-W97 HydrophobicContact CE-CG 3.19Å; M43-W97 HydrophobicContact CE-CZ2 4.5Å; M43-W97 VanDerWaalsContact CE-NE1 3.31Å; M43-W97 HydrophobicContact CG-CD2 3.86Å; M43-W97 HydrophobicContact CG-CE3 3.88Å; M43-W97 HydrophobicContact CG-CG 4.46Å; M43-W97 HydrophobicContact CG-CH2 4.09Å; M43-W97 HydrophobicContact CG-CZ2 4.07Å; M43-W97 HydrophobicContact CG-CZ3 4Å; M43-W97 HydrophobicContact SD-CB 3.93Å; M43-W97 HydrophobicContact SD-CD2 3.66Å; M43-W97 HydrophobicContact SD-CE3 3.95Å; M43-W97 HydrophobicContact SD-CG 3.67Å
44T98.3Very high98.4Very high29 Ų2952.7 Ų52.718%0.17827%0.273CS..EExtended strand (participates in β ladder)trans-139.2146.9-175.558.40000111.3K42 T46 G53 Y54 Y94K42-T44 HydrophobicContact CG-CG2 4.27Å; T44-T46 VanDerWaalsContact C-N 3.32Å; T44-T46 WeakPolarHBondContact CB-O 3.36Å; T44-T46 PolarHBondContact OG1-O 2.94Å; T44-G53 WeakPolarHBondContact O-CA 3.32Å; T44-Y54 PolarHBondContact N-O 2.9Å; T44-Y54 PolarHBondContact O-N 2.92Å; T44-Y54 VanDerWaalsContact O-N 3.09Å; T44-Y94 WeakPolarHBondContact O-CE2 3.46Å; T44-Y94 PolarHBondContact O-OH 3.15Å
45E97.5Very high98.4Very high110 Ų11048.4 Ų48.451%0.51425%0.252SS..SBendtrans-72.9-25.8175.5-68.9-169.6-14000113.3K4 K52 G53 Y94 W97 L98K4-E45 VanDerWaalsContact NZ-CD 3.31Å; K4-E45 IonicContact NZ-OE1 3.28Å; K4-E45 PolarHBondContact NZ-OE1 3.07Å; E45-K52 CarbonylContact O-C 3.56Å; E45-G53 WeakPolarHBondContact O-CA 3.34Å; E45-G53 PolarHBondContact O-N 3.46Å; E45-Y94 WeakPolarHBondContact CA-OH 3.41Å; E45-W97 HydrophobicContact CG-CH2 3.64Å; E45-W97 HydrophobicContact CG-CZ3 3.62Å; E45-L98 HydrophobicContact CG-CD2 4.02Å
46T97.4Very high98.4Very high92 Ų9249.7 Ų49.756%0.56426%0.258SS*.SBendtrans-121.1172179.457.60000110.6T44T44-T46 VanDerWaalsContact C-N 3.32Å; T44-T46 WeakPolarHBondContact CB-O 3.36Å; T44-T46 PolarHBondContact OG1-O 2.94Å
47G97.3Very high98.4Very high27 Ų2749.5 Ų49.528%0.27826%0.256SS..  trans83.5-164.3-173.800000113.8D51 K52 G53G47-D51 PolarHBondContact N-OD1 3.25Å; G47-D51 WeakPolarHBondContact O-CA 3.38Å; G47-D51 PolarHBondContact O-N 3.46Å; G47-K52 PolarHBondContact O-N 3.14Å; G47-G53 PolarHBondContact O-N 3.2Å
48G98Very high98.4Very high31 Ų3150.8 Ų50.832%0.3226%0.263SS..THydrogen-bonded Turntrans72.6-174.9-164.800000111.9F50 D51G48-F50 PolarHBondContact O-N 3.4Å; G48-F50 VanDerWaalsContact O-N 3.14Å; G48-D51 PolarHBondContact O-N 3.27Å
49N98.5Very high98.4Very high104 Ų10449.9 Ų49.956%0.55626%0.258SS*.THydrogen-bonded Turntrans-69.5-14.9-171.5-64.7-10.9000113.4H130N49-H130 HydrophobicContact CB-CB 4.05Å; N49-H130 VanDerWaalsContact CG-ND1 3.33Å; N49-H130 PolarHBondContact N-ND1 2.87Å; N49-H130 PolarHBondContact OD1-CE1 2.86Å; N49-H130 VanDerWaalsContact OD1-CE1 3.32Å; N49-H130 PolarHBondContact OD1-ND1 3.4Å
50F98.5Very high98.4Very high81 Ų8147.9 Ų47.936%0.35526%0.255SS..THydrogen-bonded Turntrans-1254.6-175.6-45.4-79.7000113.7G48 K52 H130 F131 K132 D145G48-F50 PolarHBondContact O-N 3.4Å; G48-F50 VanDerWaalsContact O-N 3.14Å; F50-K52 VanDerWaalsContact C-N 3.25Å; F50-K52 HydrophobicContact CB-CG 4.49Å; F50-K52 WeakPolarHBondContact O-CG 3.46Å; F50-K52 PolarHBondContact O-N 3.49Å; F50-H130 HydrophobicContact CD2-CB 4.2Å; F50-H130 HydrophobicContact CE2-CB 4.09Å; F50-F131 WeakPolarHBondContact CB-O 3.37Å; F50-F131 WeakPolarHBondContact CD2-O 3.04Å; F50-K132 HydrophobicContact CD1-CG 4.19Å; F50-K132 HydrophobicContact CD2-CB 4.28Å; F50-K132 HydrophobicContact CD2-CG 3.48Å; F50-K132 VanDerWaalsContact CD2-CG 3.48Å; F50-K132 HydrophobicContact CE1-CG 4.03Å; F50-K132 HydrophobicContact CE2-CB 4.49Å; F50-K132 HydrophobicContact CE2-CD 4.17Å; F50-K132 HydrophobicContact CE2-CG 3.29Å; F50-K132 HydrophobicContact CG-CG 3.94Å; F50-K132 HydrophobicContact CZ-CD 4.12Å; F50-K132 HydrophobicContact CZ-CG 3.59Å; F50-D145 HydrophobicContact CE2-CB 4.29Å; F50-D145 WeakPolarHBondContact CZ-OD2 3.35Å
51D98.3Very high98.4Very high97 Ų9748.4 Ų48.452%0.51926%0.257SS..THydrogen-bonded Turntrans53.937.9-176.6-163.940.1000113.9G47 G48G47-D51 PolarHBondContact N-OD1 3.25Å; G47-D51 WeakPolarHBondContact O-CA 3.38Å; G47-D51 PolarHBondContact O-N 3.46Å; G48-D51 PolarHBondContact O-N 3.27Å
52K98.3Very high98.4Very high116 Ų11648.8 Ų48.850%0.50426%0.257SS..SBendtrans-12212.3176.3-54.5-63.3171.1-158.40113.5E45 G47 F50 F131E45-K52 CarbonylContact O-C 3.56Å; G47-K52 PolarHBondContact O-N 3.14Å; F50-K52 VanDerWaalsContact C-N 3.25Å; F50-K52 HydrophobicContact CB-CG 4.49Å; F50-K52 WeakPolarHBondContact O-CG 3.46Å; F50-K52 PolarHBondContact O-N 3.49Å; K52-F131 HydrophobicContact CB-CB 4.28Å; K52-F131 WeakPolarHBondContact CB-O 3.37Å; K52-F131 WeakPolarHBondContact O-CB 3.38Å
53G98.5Very high98.4Very high0 Ų048 Ų480%026%0.263CS..  trans122.7155.5178.100000112.9T44 E45 G47 Y94 F131T44-G53 WeakPolarHBondContact O-CA 3.32Å; E45-G53 WeakPolarHBondContact O-CA 3.34Å; E45-G53 PolarHBondContact O-N 3.46Å; G47-G53 PolarHBondContact O-N 3.2Å; G53-Y94 WeakPolarHBondContact CA-OH 3.42Å; G53-F131 PolarHBondContact O-N 3.05Å; G53-F131 VanDerWaalsContact O-N 3.09Å
54Y98.8Very high98.5Very high28 Ų2855 Ų5511%0.1130%0.3CS..EExtended strand (participates in β ladder)trans-143.5142.7-176.2-179.5-105.5000110.7K42 M43 T44 E56 R128 I129 H130K42-Y54 HydrophobicContact CD-CD1 4.22Å; K42-Y54 HydrophobicContact CD-CE1 4.19Å; K42-Y54 HydrophobicContact CG-CD1 4.42Å; M43-Y54 WeakPolarHBondContact CA-O 3.32Å; T44-Y54 PolarHBondContact N-O 2.9Å; T44-Y54 PolarHBondContact O-N 2.92Å; T44-Y54 VanDerWaalsContact O-N 3.09Å; Y54-E56 HydrophobicContact CE1-CB 3.73Å; Y54-E56 PolarHBondContact OH-OE2 3.14Å; Y54-R128 HydrophobicContact CE2-CB 4.16Å; Y54-R128 WeakPolarHBondContact OH-CD 3.46Å; Y54-R128 WeakPolarHBondContact OH-CG 3.35Å; Y54-I129 WeakPolarHBondContact CA-O 3.26Å; Y54-I129 VanDerWaalsContact CD2-O 3.25Å; Y54-I129 WeakPolarHBondContact CD2-O 3.41Å; Y54-H130 AromaticContact CD2-CE1 3.87Å; Y54-H130 AromaticContact CD2-ND1 3.68Å; Y54-H130 AromaticContact CE2-CE1 3.46Å; Y54-H130 VanDerWaalsContact CE2-CE1 3.46Å; Y54-H130 WeakPolarHBondContact CE2-CE1 3.33Å; Y54-H130 AromaticContact CE2-ND1 3.77Å; Y54-H130 AromaticContact CE2-NE2 3.97Å
55V98.9Very high98.5Very high0 Ų055.4 Ų55.40%030%0.301CS..EExtended strand (participates in β ladder)trans-134.3134.9171.1-1780000109.2V40 K42 M43 L90 Y94 R128 I129 F131V40-V55 HydrophobicContact CG1-CG1 3.99Å; K42-V55 CarbonylContact O-C 3.57Å; K42-V55 WeakPolarHBondContact O-CA 3.46Å; M43-V55 HydrophobicContact CB-CG2 4.42Å; M43-V55 HydrophobicContact CG-CG2 3.82Å; M43-V55 HydrophobicContact SD-CG2 3.86Å; V55-L90 HydrophobicContact CG1-CB 4.47Å; V55-L90 HydrophobicContact CG1-CD2 3.8Å; V55-Y94 HydrophobicContact CG2-CD2 3.44Å; V55-Y94 VanDerWaalsContact CG2-CD2 3.44Å; V55-Y94 HydrophobicContact CG2-CE2 4.16Å; V55-Y94 HydrophobicContact CG2-CG 4.18Å; V55-R128 WeakPolarHBondContact O-CA 3.47Å; V55-I129 HydrophobicContact CB-CB 4.18Å; V55-I129 HydrophobicContact CB-CG1 4.45Å; V55-I129 PolarHBondContact N-O 3.49Å; V55-I129 VanDerWaalsContact N-O 3.08Å; V55-I129 PolarHBondContact O-N 3.1Å; V55-F131 HydrophobicContact CG2-CE2 3.88Å
56E98.9Very high98.5Very high38 Ų3855.5 Ų55.518%0.17830%0.297CS..EExtended strand (participates in β ladder)trans-125.3130.1168.9-170.7166-16600109.4V40 V41 K42 Y54 T126 Y127 R128V40-E56 CarbonylContact C-O 3.55Å; V41-E56 HydrophobicContact CG2-CB 3.84Å; V41-E56 HydrophobicContact CG2-CG 3.68Å; V41-E56 WeakPolarHBondContact CG2-O 3.19Å; V41-E56 PolarHBondContact N-O 2.85Å; K42-E56 HydrophobicContact CB-CB 4.24Å; K42-E56 PolarHBondContact N-O 2.82Å; K42-E56 PolarHBondContact O-N 3.14Å; Y54-E56 HydrophobicContact CE1-CB 3.73Å; Y54-E56 PolarHBondContact OH-OE2 3.14Å; E56-T126 HydrophobicContact CG-CG2 3.82Å; E56-T126 WeakPolarHBondContact OE1-CG2 3.35Å; E56-Y127 VanDerWaalsContact CA-O 3.29Å; E56-Y127 WeakPolarHBondContact CA-O 3.29Å; E56-R128 HydrophobicContact CG-CG 4.2Å; E56-R128 IonicContact OE1-CZ 3.71Å; E56-R128 IonicContact OE1-NE 2.67Å; E56-R128 PolarHBondContact OE1-NE 2.9Å; E56-R128 IonicContact OE1-NH2 3.81Å
57A99Very high98.6Very high0 Ų051.2 Ų51.20%027%0.27CS..EExtended strand (participates in β ladder)trans-138.6161.3-178.500000110.8M37 R39 V40 L90 T126 Y127M37-A57 HydrophobicContact CB-CB 4.47Å; R39-A57 CarbonylContact O-C 3.52Å; R39-A57 VanDerWaalsContact O-CA 3.23Å; R39-A57 WeakPolarHBondContact O-CA 3.33Å; R39-A57 VanDerWaalsContact O-CB 3.31Å; R39-A57 WeakPolarHBondContact O-CB 3.49Å; V40-A57 HydrophobicContact CG2-CB 4.18Å; A57-L90 HydrophobicContact CB-CD1 3.82Å; A57-L90 HydrophobicContact CB-CD2 3.6Å; A57-L90 HydrophobicContact CB-CG 4.34Å; A57-T126 CarbonylContact O-C 3.57Å; A57-T126 WeakPolarHBondContact O-CA 3.35Å; A57-Y127 HydrophobicContact CB-CD2 4.2Å; A57-Y127 PolarHBondContact N-O 2.7Å; A57-Y127 PolarHBondContact O-N 3.01Å
58E99Very high98.7Very high29 Ų2950.3 Ų50.314%0.13626%0.259CS..EExtended strand (participates in β ladder)trans-134.9145.9-173.6-56.1-178143.700111.2D38 R39 V41 K124 V125D38-E58 PolarHBondContact N-O 3.32Å; R39-E58 HydrophobicContact CG-CB 3.89Å; R39-E58 PolarHBondContact N-O 3.24Å; R39-E58 PolarHBondContact O-N 3.29Å; V41-E58 HydrophobicContact CG1-CG 3.94Å; V41-E58 HydrophobicContact CG2-CG 4.4Å; E58-K124 HydrophobicContact CB-CD 4.15Å; E58-K124 HydrophobicContact CB-CG 4.28Å; E58-K124 HydrophobicContact CG-CD 4.14Å; E58-K124 WeakPolarHBondContact OE1-CE 3.37Å; E58-K124 IonicContact OE1-NZ 2.81Å; E58-K124 PolarHBondContact OE1-NZ 3.08Å; E58-K124 IonicContact OE2-NZ 3Å; E58-V125 CarbonylContact C-O 3.59Å; E58-V125 VanDerWaalsContact CA-O 3.26Å; E58-V125 WeakPolarHBondContact CA-O 3.37Å
59L98.9Very high98.7Very high7 Ų751.8 Ų51.84%0.03727%0.274CS..EExtended strand (participates in β ladder)trans-123.7123168.5172.969.7000108I61 M78 K124 V125 Y127L59-I61 HydrophobicContact CD2-CD1 3.9Å; L59-I61 HydrophobicContact CG-CD1 4.05Å; L59-M78 HydrophobicContact CD2-CE 4Å; L59-M78 HydrophobicContact CD2-SD 4.48Å; L59-K124 WeakPolarHBondContact O-CA 3.43Å; L59-V125 HydrophobicContact CB-CB 4.26Å; L59-V125 PolarHBondContact N-O 3.22Å; L59-V125 PolarHBondContact O-N 3.32Å; L59-Y127 HydrophobicContact CB-CE2 3.88Å; L59-Y127 WeakPolarHBondContact CD2-OH 3.29Å
60D98.9Very high98.7Very high59 Ų5950.4 Ų50.432%0.31627%0.271SS..EExtended strand (participates in β ladder)trans-76.6130.3174.6-65.4-38.6000109.1D38 R39D38-D60 WeakPolarHBondContact OD2-CB 3.39Å; D38-D60 PolarHBondContact OD2-N 3.24Å; R39-D60 IonicContact CZ-OD2 2.74Å; R39-D60 IonicContact NE-OD2 3.56Å; R39-D60 IonicContact NH2-OD2 3.9Å; R39-D60 PolarHBondContact NH2-OD2 3.15Å
61I98.9Very high98.7Very high13 Ų1349 Ų497%0.06727%0.266CS..  trans-100.6132-179.1-57.8-60.7000109.8L59 L65 F68 V118 A122 K123 V125L59-I61 HydrophobicContact CD2-CD1 3.9Å; L59-I61 HydrophobicContact CG-CD1 4.05Å; I61-L65 HydrophobicContact CD1-CD1 3.82Å; I61-F68 HydrophobicContact CG2-CE2 3.91Å; I61-F68 HydrophobicContact CG2-CZ 3.96Å; I61-V118 HydrophobicContact CD1-CG1 3.9Å; I61-V118 HydrophobicContact CG1-CG1 3.87Å; I61-V118 HydrophobicContact CG2-CG1 4.3Å; I61-A122 HydrophobicContact CB-CB 4.28Å; I61-A122 HydrophobicContact CG1-CB 4.48Å; I61-A122 HydrophobicContact CG2-CB 4.08Å; I61-K123 PolarHBondContact N-O 2.81Å; I61-V125 HydrophobicContact CD1-CG2 3.84Å; I61-V125 HydrophobicContact CG1-CG2 3.84Å
62N98.7Very high98.7Very high63 Ų6349.7 Ų49.734%0.33726%0.264SS..  trans-142.5157.6169.863.980000109.6D64 L65 F68N62-D64 PolarHBondContact O-N 2.97Å; N62-D64 VanDerWaalsContact O-N 3.12Å; N62-D64 WeakPolarHBondContact OD1-CA 3.36Å; N62-D64 WeakPolarHBondContact OD1-CB 3.25Å; N62-D64 PolarHBondContact OD1-N 3.21Å; N62-D64 VanDerWaalsContact OD1-N 3.08Å; N62-L65 PolarHBondContact O-N 3.22Å; N62-L65 PolarHBondContact OD1-N 2.78Å; N62-F68 WeakPolarHBondContact O-CE2 3.43Å
63P98.6Very high98.7Very high85 Ų8551.6 Ų51.655%0.55228%0.279SS*.THydrogen-bonded Turntrans-62.1-18.8-177.4-24.234.3000115.4P120P63-P120 HydrophobicContact CB-CB 4.16Å; P63-P120 HydrophobicContact CG-CB 4.4Å
64D98.7Very high98.7Very high146 Ų14655.5 Ų55.578%0.78132%0.319SS*.THydrogen-bonded Turntrans-88.8-1.8-175.1-56.6-41.4000113.2N62 W66N62-D64 PolarHBondContact O-N 2.97Å; N62-D64 VanDerWaalsContact O-N 3.12Å; N62-D64 WeakPolarHBondContact OD1-CA 3.36Å; N62-D64 WeakPolarHBondContact OD1-CB 3.25Å; N62-D64 PolarHBondContact OD1-N 3.21Å; N62-D64 VanDerWaalsContact OD1-N 3.08Å; D64-W66 PolarHBondContact O-N 3.32Å
65L98.7Very high98.7Very high38 Ų3858.9 Ų58.920%0.19934%0.339CS..  trans-58.3127.4173.5-72.4177.4000110.5I61 N62 F67 F68I61-L65 HydrophobicContact CD1-CD1 3.82Å; N62-L65 PolarHBondContact O-N 3.22Å; N62-L65 PolarHBondContact OD1-N 2.78Å; L65-F67 HydrophobicContact CB-CD1 4.46Å; L65-F67 HydrophobicContact CB-CE1 3.93Å; L65-F67 HydrophobicContact CB-CE2 4.06Å; L65-F67 HydrophobicContact CB-CZ 3.72Å; L65-F67 HydrophobicContact CD1-CE1 4.05Å; L65-F67 HydrophobicContact CD1-CE2 4.36Å; L65-F67 HydrophobicContact CD1-CZ 3.53Å; L65-F67 HydrophobicContact CG-CE1 4.47Å; L65-F67 HydrophobicContact CG-CZ 4.22Å; L65-F67 PolarHBondContact O-N 2.82Å; L65-F68 HydrophobicContact CB-CD2 3.92Å; L65-F68 HydrophobicContact CB-CE2 4.12Å; L65-F68 HydrophobicContact CD1-CE2 4.38Å; L65-F68 PolarHBondContact O-N 3.26Å
66W98.8Very high98.7Very high112 Ų11261.1 Ų61.142%0.42435%0.353SS..G310 helixtrans-50.5-36.7-165.671.2-92000114.3N33 D64 F68 G69 L82N33-W66 HydrophobicContact CB-CG 4.37Å; N33-W66 PolarHBondContact O-NE1 2.82Å; N33-W66 VanDerWaalsContact O-NE1 3.1Å; D64-W66 PolarHBondContact O-N 3.32Å; W66-F68 VanDerWaalsContact C-N 3.32Å; W66-F68 PolarHBondContact O-N 3.48Å; W66-G69 PolarHBondContact O-N 3.14Å; W66-L82 HydrophobicContact CH2-CD1 4.35Å; W66-L82 HydrophobicContact CZ2-CD1 3.86Å
67F98.8Very high98.7Very high2 Ų260.1 Ų60.11%0.00935%0.35CS..G310 helixtrans-70.1-26.8-17450-109.8000112.8M36 L65 G69 C70 H71 M78 P79 L82M36-F67 HydrophobicContact SD-CE1 4.38Å; L65-F67 HydrophobicContact CB-CD1 4.46Å; L65-F67 HydrophobicContact CB-CE1 3.93Å; L65-F67 HydrophobicContact CB-CE2 4.06Å; L65-F67 HydrophobicContact CB-CZ 3.72Å; L65-F67 HydrophobicContact CD1-CE1 4.05Å; L65-F67 HydrophobicContact CD1-CE2 4.36Å; L65-F67 HydrophobicContact CD1-CZ 3.53Å; L65-F67 HydrophobicContact CG-CE1 4.47Å; L65-F67 HydrophobicContact CG-CZ 4.22Å; L65-F67 PolarHBondContact O-N 2.82Å; F67-G69 VanDerWaalsContact C-N 3.28Å; F67-G69 PolarHBondContact O-N 2.69Å; F67-C70 PolarHBondContact O-N 3.21Å; F67-C70 PolarHBondContact O-SG 3.08Å; F67-H71 VanDerWaalsContact O-CB 3.25Å; F67-H71 WeakPolarHBondContact O-CB 3.47Å; F67-H71 PolarHBondContact O-N 3.18Å; F67-M78 HydrophobicContact CD2-CB 4.25Å; F67-M78 HydrophobicContact CD2-CG 4.21Å; F67-M78 HydrophobicContact CE1-CG 4.42Å; F67-M78 HydrophobicContact CE2-CB 3.74Å; F67-M78 HydrophobicContact CE2-CG 3.7Å; F67-M78 HydrophobicContact CZ-CB 4.3Å; F67-M78 HydrophobicContact CZ-CG 3.81Å; F67-M78 HydrophobicContact CZ-SD 4.32Å; F67-P79 HydrophobicContact CB-CG 4.04Å; F67-L82 HydrophobicContact CB-CD1 4.24Å; F67-L82 HydrophobicContact CD1-CD1 3.9Å; F67-L82 HydrophobicContact CG-CD1 4.27Å
68F98.7Very high98.7Very high8 Ų860.2 Ų60.24%0.03535%0.35CS..G310 helixtrans-67.2-31.7179.3-71.3-54.4000112.3I61 N62 L65 W66 C70 P76 M78 P120I61-F68 HydrophobicContact CG2-CE2 3.91Å; I61-F68 HydrophobicContact CG2-CZ 3.96Å; N62-F68 WeakPolarHBondContact O-CE2 3.43Å; L65-F68 HydrophobicContact CB-CD2 3.92Å; L65-F68 HydrophobicContact CB-CE2 4.12Å; L65-F68 HydrophobicContact CD1-CE2 4.38Å; L65-F68 PolarHBondContact O-N 3.26Å; W66-F68 VanDerWaalsContact C-N 3.32Å; W66-F68 PolarHBondContact O-N 3.48Å; F68-C70 PolarHBondContact O-N 3.28Å; F68-P76 HydrophobicContact CB-CB 4.09Å; F68-P76 HydrophobicContact CD1-CB 4.08Å; F68-P76 HydrophobicContact CG-CB 4.47Å; F68-M78 HydrophobicContact CE1-CB 4.36Å; F68-P120 HydrophobicContact CB-CG 4.4Å; F68-P120 HydrophobicContact CD1-CG 3.72Å; F68-P120 HydrophobicContact CD2-CB 4.35Å; F68-P120 HydrophobicContact CD2-CG 4.21Å; F68-P120 HydrophobicContact CE1-CG 3.89Å; F68-P120 HydrophobicContact CE2-CB 4.34Å; F68-P120 HydrophobicContact CE2-CG 4.38Å; F68-P120 HydrophobicContact CG-CG 3.89Å; F68-P120 HydrophobicContact CZ-CB 4.45Å; F68-P120 HydrophobicContact CZ-CG 4.22Å
69G98.3Very high98.7Very high62 Ų6259.4 Ų59.464%0.63935%0.348SS*.G310 helixtrans-69.9-20179.600000114W66 F67W66-G69 PolarHBondContact O-N 3.14Å; F67-G69 VanDerWaalsContact C-N 3.28Å; F67-G69 PolarHBondContact O-N 2.69Å
70C98.7Very high98.7Very high74 Ų7459.9 Ų59.950%0.535%0.354SS..THydrogen-bonded Turntrans-119.7-9.6-178.463.90000114.5F67 F68F67-C70 PolarHBondContact O-N 3.21Å; F67-C70 PolarHBondContact O-SG 3.08Å; F68-C70 PolarHBondContact O-N 3.28Å
71H98.8Very high98.6Very high52 Ų5260.9 Ų60.924%0.24137%0.365CS..SBendtrans-133.888.7-173.9-171.7-86000111.1F67 V77 P79F67-H71 VanDerWaalsContact O-CB 3.25Å; F67-H71 WeakPolarHBondContact O-CB 3.47Å; F67-H71 PolarHBondContact O-N 3.18Å; H71-V77 PolarHBondContact ND1-O 3.42Å; H71-V77 PolarHBondContact O-N 3.13Å; H71-P79 HydrophobicContact CB-CG 4.07Å
72F98.5Very high98.6Very high111 Ų11160.9 Ų60.949%0.48737%0.365SS..SBendcis-104.4163.1-15.6-56.4-81.9000110G74 D75 V77F72-G74 PolarHBondContact O-N 2.83Å; F72-D75 HydrophobicContact CB-CB 4.38Å; F72-D75 PolarHBondContact N-O 2.81Å; F72-D75 CarbonylContact O-C 3.34Å; F72-D75 PolarHBondContact O-N 3.09Å; F72-V77 HydrophobicContact CD2-CG1 4.37Å; F72-V77 HydrophobicContact CE2-CG1 4.36Å
73I98.4Very high98.6Very high157 Ų15757.9 Ų57.981%0.80535%0.349SS*.THydrogen-bonded Turntrans-60.3114.9171.9-62.2173.8000108.6D75I73-D75 VanDerWaalsContact C-N 3.34Å
74G98.2Very high98.7Very high82 Ų8254.7 Ų54.785%0.84533%0.327SS*.THydrogen-bonded Turntrans85.8-5.7-178.400000115.7F72F72-G74 PolarHBondContact O-N 2.83Å
75D98.6Very high98.7Very high98 Ų9849.6 Ų49.652%0.52430%0.299SS..SBendtrans-141.969.8176.3-177.631.4000110F72 I73 V77F72-D75 HydrophobicContact CB-CB 4.38Å; F72-D75 PolarHBondContact N-O 2.81Å; F72-D75 CarbonylContact O-C 3.34Å; F72-D75 PolarHBondContact O-N 3.09Å; I73-D75 VanDerWaalsContact C-N 3.34Å; D75-V77 PolarHBondContact O-N 2.8Å
76P98.8Very high98.7Very high48 Ų4847.8 Ų47.831%0.31229%0.29SS..  trans-73.9123.9-169.830.4-35.9000111.7F68 P120F68-P76 HydrophobicContact CB-CB 4.09Å; F68-P76 HydrophobicContact CD1-CB 4.08Å; F68-P76 HydrophobicContact CG-CB 4.47Å; P76-P120 HydrophobicContact CB-CG 3.58Å; P76-P120 HydrophobicContact CG-CG 3.58Å; P76-P120 WeakPolarHBondContact O-CD 3.34Å
77V98.8Very high98.7Very high17 Ų1742.5 Ų42.510%0.10327%0.27CS..  trans-148.9138.1178.361.10000110.1H71 F72 D75 P79 Q117H71-V77 PolarHBondContact ND1-O 3.42Å; H71-V77 PolarHBondContact O-N 3.13Å; F72-V77 HydrophobicContact CD2-CG1 4.37Å; F72-V77 HydrophobicContact CE2-CG1 4.36Å; D75-V77 PolarHBondContact O-N 2.8Å; V77-P79 WeakPolarHBondContact O-CD 3.46Å; V77-Q117 HydrophobicContact CG2-CB 3.74Å
78M98.9Very high98.7Very high2 Ų244.4 Ų44.41%0.0128%0.277CS..  trans-59.7131.4175-175.2-177.3176.600109.6M36 L59 F67 F68 G80 L82 V118M36-M78 HydrophobicContact SD-CE 4.1Å; L59-M78 HydrophobicContact CD2-CE 4Å; L59-M78 HydrophobicContact CD2-SD 4.48Å; F67-M78 HydrophobicContact CD2-CB 4.25Å; F67-M78 HydrophobicContact CD2-CG 4.21Å; F67-M78 HydrophobicContact CE1-CG 4.42Å; F67-M78 HydrophobicContact CE2-CB 3.74Å; F67-M78 HydrophobicContact CE2-CG 3.7Å; F67-M78 HydrophobicContact CZ-CB 4.3Å; F67-M78 HydrophobicContact CZ-CG 3.81Å; F67-M78 HydrophobicContact CZ-SD 4.32Å; F68-M78 HydrophobicContact CE1-CB 4.36Å; M78-G80 PolarHBondContact O-N 2.89Å; M78-G80 VanDerWaalsContact O-N 3.15Å; M78-L82 HydrophobicContact CE-CB 3.94Å; M78-V118 HydrophobicContact CB-CB 3.7Å; M78-V118 HydrophobicContact CB-CG1 4.27Å; M78-V118 HydrophobicContact CB-CG2 4.32Å; M78-V118 PolarHBondContact N-O 3.19Å; M78-V118 HydrophobicContact SD-CB 4.27Å; M78-V118 HydrophobicContact SD-CG1 4.46Å; M78-V118 HydrophobicContact SD-CG2 4.09Å
79P98.9Very high98.7Very high12 Ų1244.7 Ų44.78%0.07828%0.279CS..  trans-58.1120.8173.2-2230.1000110.7F67 H71 V77 C81 L82F67-P79 HydrophobicContact CB-CG 4.04Å; H71-P79 HydrophobicContact CB-CG 4.07Å; V77-P79 WeakPolarHBondContact O-CD 3.46Å; P79-C81 PolarHBondContact O-N 2.81Å; P79-C81 VanDerWaalsContact O-N 3.12Å; P79-L82 HydrophobicContact CB-CB 4.49Å; P79-L82 HydrophobicContact CB-CD1 4.15Å; P79-L82 HydrophobicContact CB-CG 4.05Å; P79-L82 HydrophobicContact CG-CD1 3.84Å; P79-L82 HydrophobicContact CG-CG 4.31Å; P79-L82 WeakPolarHBondContact O-CB 3.26Å; P79-L82 PolarHBondContact O-N 2.86Å
80G98.5Very high98.7Very high16 Ų1641.7 Ų41.717%0.16525%0.248CC..Hα-helixtrans-57.8-29179.300000113M78 L82 G83 L84M78-G80 PolarHBondContact O-N 2.89Å; M78-G80 VanDerWaalsContact O-N 3.15Å; G80-L82 VanDerWaalsContact C-N 3.31Å; G80-L82 PolarHBondContact O-N 2.99Å; G80-G83 PolarHBondContact O-N 2.73Å; G80-L84 PolarHBondContact O-N 2.78Å
81C98.6Very high98.7Very high81 Ų8138.2 Ų38.255%0.54722%0.224SC..Hα-helixtrans-63.7-30.9174.560.70000113.6P79 L84 D85P79-C81 PolarHBondContact O-N 2.81Å; P79-C81 VanDerWaalsContact O-N 3.12Å; C81-L84 PolarHBondContact O-N 3.29Å; C81-D85 WeakPolarHBondContact O-CB 3.39Å; C81-D85 PolarHBondContact O-N 2.76Å
82L98.8Very high98.7Very high13 Ų1336 Ų367%0.06822%0.216CC..Hα-helixtrans-73.6-35.6176-69.4-179.1000111.5M34 M36 W66 F67 M78 P79 G80 L84 D85 A86M34-L82 HydrophobicContact CE-CD2 4.21Å; M34-L82 HydrophobicContact SD-CD2 4.15Å; M36-L82 HydrophobicContact CE-CD1 4.19Å; M36-L82 HydrophobicContact CE-CD2 4.45Å; M36-L82 HydrophobicContact CG-CB 4.01Å; M36-L82 HydrophobicContact CG-CD2 4.34Å; M36-L82 HydrophobicContact SD-CB 3.76Å; M36-L82 HydrophobicContact SD-CD1 3.92Å; M36-L82 HydrophobicContact SD-CD2 4.32Å; M36-L82 HydrophobicContact SD-CG 4.22Å; W66-L82 HydrophobicContact CH2-CD1 4.35Å; W66-L82 HydrophobicContact CZ2-CD1 3.86Å; F67-L82 HydrophobicContact CB-CD1 4.24Å; F67-L82 HydrophobicContact CD1-CD1 3.9Å; F67-L82 HydrophobicContact CG-CD1 4.27Å; M78-L82 HydrophobicContact CE-CB 3.94Å; P79-L82 HydrophobicContact CB-CB 4.49Å; P79-L82 HydrophobicContact CB-CD1 4.15Å; P79-L82 HydrophobicContact CB-CG 4.05Å; P79-L82 HydrophobicContact CG-CD1 3.84Å; P79-L82 HydrophobicContact CG-CG 4.31Å; P79-L82 WeakPolarHBondContact O-CB 3.26Å; P79-L82 PolarHBondContact O-N 2.86Å; G80-L82 VanDerWaalsContact C-N 3.31Å; G80-L82 PolarHBondContact O-N 2.99Å; L82-L84 VanDerWaalsContact C-N 3.32Å; L82-D85 PolarHBondContact O-N 3.4Å; L82-A86 PolarHBondContact O-N 3.37Å
83G98.7Very high98.7Very high0 Ų031 Ų310%019%0.194CC..Hα-helixtrans-65-37.5170.700000112.2G80 A86G80-G83 PolarHBondContact O-N 2.73Å; G83-A86 WeakPolarHBondContact O-CB 3.31Å
84L98.8Very high98.7Very high18 Ų1823.6 Ų23.69%0.09416%0.156CC..Hα-helixtrans-65.5-43.7171.8178.559.8000112G80 C81 L82 A86 M87 W88 V112 A158 L161G80-L84 PolarHBondContact O-N 2.78Å; C81-L84 PolarHBondContact O-N 3.29Å; L82-L84 VanDerWaalsContact C-N 3.32Å; L84-A86 VanDerWaalsContact C-N 3.34Å; L84-A86 PolarHBondContact O-N 3.02Å; L84-M87 HydrophobicContact CB-CE 4.45Å; L84-M87 HydrophobicContact CD1-CE 3.68Å; L84-M87 WeakPolarHBondContact O-CB 3.46Å; L84-M87 PolarHBondContact O-N 3.39Å; L84-M87 VanDerWaalsContact O-N 3.09Å; L84-W88 HydrophobicContact CD1-CH2 4.26Å; L84-W88 HydrophobicContact CD1-CZ2 4.4Å; L84-W88 HydrophobicContact CD1-CZ3 4.43Å; L84-W88 HydrophobicContact CD2-CH2 3.56Å; L84-W88 HydrophobicContact CD2-CZ2 4.36Å; L84-W88 HydrophobicContact CD2-CZ3 3.79Å; L84-W88 HydrophobicContact CG-CE3 4.1Å; L84-W88 HydrophobicContact CG-CH2 3.72Å; L84-W88 HydrophobicContact CG-CZ2 4.33Å; L84-W88 HydrophobicContact CG-CZ3 3.6Å; L84-W88 PolarHBondContact O-N 3.32Å; L84-V112 HydrophobicContact CD1-CG2 4.11Å; L84-V112 HydrophobicContact CD2-CG1 4.42Å; L84-V112 HydrophobicContact CD2-CG2 4.19Å; L84-A158 HydrophobicContact CD1-CB 4.06Å; L84-L161 HydrophobicContact CD1-CD2 3.83Å
85D98.9Very high98.7Very high38 Ų3819.8 Ų19.820%0.20312%0.116CC..Hα-helixtrans-63.4-38.5178.1-167.563.4000112.4C81 L82 M87 W88 Q89C81-D85 WeakPolarHBondContact O-CB 3.39Å; C81-D85 PolarHBondContact O-N 2.76Å; L82-D85 PolarHBondContact O-N 3.4Å; D85-M87 PolarHBondContact O-N 2.83Å; D85-W88 PolarHBondContact O-N 2.93Å; D85-Q89 WeakPolarHBondContact O-CB 3.48Å; D85-Q89 VanDerWaalsContact O-CG 3.3Å; D85-Q89 WeakPolarHBondContact O-CG 3.35Å; D85-Q89 PolarHBondContact O-N 3.04Å; D85-Q89 PolarHBondContact OD2-NE2 2.97Å
86A98.9Very high98.6Very high0 Ų015.1 Ų15.10%09%0.092CC..Hα-helixtrans-53.2-38.8172.200000112.2M36 M37 L82 G83 L84 Q89 L90 Y127M36-A86 HydrophobicContact CB-CB 3.69Å; M37-A86 HydrophobicContact CE-CB 3.93Å; L82-A86 PolarHBondContact O-N 3.37Å; G83-A86 WeakPolarHBondContact O-CB 3.31Å; L84-A86 VanDerWaalsContact C-N 3.34Å; L84-A86 PolarHBondContact O-N 3.02Å; A86-Q89 WeakPolarHBondContact O-CB 3.23Å; A86-Q89 PolarHBondContact O-N 2.87Å; A86-L90 VanDerWaalsContact O-CG 3.27Å; A86-L90 WeakPolarHBondContact O-CG 3.27Å; A86-L90 PolarHBondContact O-N 2.9Å; A86-Y127 HydrophobicContact CB-CD1 3.76Å; A86-Y127 HydrophobicContact CB-CD2 4.37Å; A86-Y127 HydrophobicContact CB-CE1 3.38Å; A86-Y127 HydrophobicContact CB-CE2 4.05Å; A86-Y127 HydrophobicContact CB-CG 4.25Å
87M98.9Very high98.6Very high1 Ų113.4 Ų13.41%0.0058%0.079CC..Hα-helixtrans-68.4-41.8177.3-60.9-170.5-78.200112L84 D85 L90 V91 I129 G146 V148 A158 L161L84-M87 HydrophobicContact CB-CE 4.45Å; L84-M87 HydrophobicContact CD1-CE 3.68Å; L84-M87 WeakPolarHBondContact O-CB 3.46Å; L84-M87 PolarHBondContact O-N 3.39Å; L84-M87 VanDerWaalsContact O-N 3.09Å; D85-M87 PolarHBondContact O-N 2.83Å; M87-L90 PolarHBondContact O-N 2.9Å; M87-V91 WeakPolarHBondContact O-CG2 3.27Å; M87-V91 PolarHBondContact O-N 2.96Å; M87-I129 HydrophobicContact CB-CD1 3.66Å; M87-I129 HydrophobicContact CG-CD1 3.77Å; M87-I129 HydrophobicContact SD-CD1 4.39Å; M87-G146 VanDerWaalsContact SD-CA 3.54Å; M87-V148 HydrophobicContact CE-CG2 3.88Å; M87-V148 HydrophobicContact CG-CG2 4.08Å; M87-V148 HydrophobicContact SD-CG2 3.71Å; M87-A158 HydrophobicContact CE-CB 3.54Å; M87-A158 HydrophobicContact SD-CB 4.22Å; M87-L161 HydrophobicContact CB-CD1 3.69Å; M87-L161 HydrophobicContact CB-CD2 4.29Å; M87-L161 HydrophobicContact SD-CD1 4.25Å
88W98.9Very high98.5Very high42 Ų4215.3 Ų15.316%0.1599%0.088CC..Hα-helixtrans-64.9-40.6172.7-75.8-50.6000112.6L84 D85 L90 V91 G92 A106 G108 V109 L161 V163L84-W88 HydrophobicContact CD1-CH2 4.26Å; L84-W88 HydrophobicContact CD1-CZ2 4.4Å; L84-W88 HydrophobicContact CD1-CZ3 4.43Å; L84-W88 HydrophobicContact CD2-CH2 3.56Å; L84-W88 HydrophobicContact CD2-CZ2 4.36Å; L84-W88 HydrophobicContact CD2-CZ3 3.79Å; L84-W88 HydrophobicContact CG-CE3 4.1Å; L84-W88 HydrophobicContact CG-CH2 3.72Å; L84-W88 HydrophobicContact CG-CZ2 4.33Å; L84-W88 HydrophobicContact CG-CZ3 3.6Å; L84-W88 PolarHBondContact O-N 3.32Å; D85-W88 PolarHBondContact O-N 2.93Å; W88-L90 VanDerWaalsContact C-N 3.29Å; W88-L90 PolarHBondContact O-N 2.93Å; W88-V91 PolarHBondContact O-N 3.41Å; W88-G92 PolarHBondContact O-N 3.44Å; W88-A106 HydrophobicContact CB-CB 4.17Å; W88-A106 HydrophobicContact CD2-CB 3.84Å; W88-A106 HydrophobicContact CE3-CB 4.31Å; W88-A106 HydrophobicContact CG-CB 3.75Å; W88-G108 PolarHBondContact NE1-O 3.22Å; W88-V109 HydrophobicContact CH2-CG1 4.18Å; W88-V109 HydrophobicContact CZ2-CB 3.68Å; W88-V109 HydrophobicContact CZ2-CG1 3.67Å; W88-L161 HydrophobicContact CD2-CD2 4.37Å; W88-L161 HydrophobicContact CG-CD2 4.29Å; W88-V163 HydrophobicContact CB-CG2 4.04Å; W88-V163 HydrophobicContact CG-CG2 4.21Å; W88-V163 WeakPolarHBondContact O-CG2 3.47Å
89Q98.9Very high98.3Very high14 Ų1417.3 Ų17.37%0.06511%0.109CC..Hα-helixtrans-54.6-47.1174.3-73-18036.600110.7L29 P30 M34 M37 D85 A86 G92 F93L29-Q89 HydrophobicContact CD2-CB 3.81Å; L29-Q89 HydrophobicContact CD2-CG 4.44Å; P30-Q89 HydrophobicContact CG-CG 3.86Å; M34-Q89 PolarHBondContact O-NE2 2.95Å; M37-Q89 HydrophobicContact CE-CB 3.79Å; M37-Q89 HydrophobicContact CE-CG 4.41Å; D85-Q89 WeakPolarHBondContact O-CB 3.48Å; D85-Q89 VanDerWaalsContact O-CG 3.3Å; D85-Q89 WeakPolarHBondContact O-CG 3.35Å; D85-Q89 PolarHBondContact O-N 3.04Å; D85-Q89 PolarHBondContact OD2-NE2 2.97Å; A86-Q89 WeakPolarHBondContact O-CB 3.23Å; A86-Q89 PolarHBondContact O-N 2.87Å; Q89-G92 PolarHBondContact O-N 3.14Å; Q89-F93 VanDerWaalsContact O-CB 3.32Å; Q89-F93 WeakPolarHBondContact O-CB 3.41Å; Q89-F93 PolarHBondContact O-N 2.67Å
90L98.9Very high98.2Very high0 Ų017 Ų170%011%0.109CC..Hα-helixtrans-66.5-38.5178.3-69.5165.7000113M37 V40 V55 A57 A86 M87 W88 F93 Y94 Y127 I129M37-L90 HydrophobicContact CE-CG 4.38Å; M37-L90 HydrophobicContact SD-CD1 4.48Å; M37-L90 HydrophobicContact SD-CD2 3.5Å; M37-L90 VanDerWaalsContact SD-CD2 3.5Å; M37-L90 HydrophobicContact SD-CG 3.79Å; V40-L90 HydrophobicContact CG2-CD2 4Å; V55-L90 HydrophobicContact CG1-CB 4.47Å; V55-L90 HydrophobicContact CG1-CD2 3.8Å; A57-L90 HydrophobicContact CB-CD1 3.82Å; A57-L90 HydrophobicContact CB-CD2 3.6Å; A57-L90 HydrophobicContact CB-CG 4.34Å; A86-L90 VanDerWaalsContact O-CG 3.27Å; A86-L90 WeakPolarHBondContact O-CG 3.27Å; A86-L90 PolarHBondContact O-N 2.9Å; M87-L90 PolarHBondContact O-N 2.9Å; W88-L90 VanDerWaalsContact C-N 3.29Å; W88-L90 PolarHBondContact O-N 2.93Å; L90-F93 PolarHBondContact O-N 3.2Å; L90-Y94 WeakPolarHBondContact O-CB 3.35Å; L90-Y94 PolarHBondContact O-N 2.84Å; L90-Y127 HydrophobicContact CD1-CD2 4.41Å; L90-Y127 HydrophobicContact CD1-CG 4.11Å; L90-I129 HydrophobicContact CB-CD1 4.46Å; L90-I129 HydrophobicContact CB-CG1 3.84Å; L90-I129 HydrophobicContact CD1-CD1 4.29Å; L90-I129 HydrophobicContact CD1-CG1 3.89Å
91V98.9Very high98.1Very high0 Ų020.3 Ų20.30%012%0.12CC..Hα-helixtrans-62.2-45.1174.1176.50000110.4M87 W88 Y94 L95 I129 F131 A144 L161 V163M87-V91 WeakPolarHBondContact O-CG2 3.27Å; M87-V91 PolarHBondContact O-N 2.96Å; W88-V91 PolarHBondContact O-N 3.41Å; V91-Y94 PolarHBondContact O-N 3.4Å; V91-L95 WeakPolarHBondContact O-CG 3.38Å; V91-L95 PolarHBondContact O-N 3.32Å; V91-I129 HydrophobicContact CG2-CG2 3.83Å; V91-F131 HydrophobicContact CB-CE1 4.43Å; V91-F131 HydrophobicContact CB-CZ 4.47Å; V91-F131 HydrophobicContact CG1-CE1 3.95Å; V91-F131 HydrophobicContact CG1-CZ 4.46Å; V91-F131 HydrophobicContact CG2-CE1 4.37Å; V91-F131 HydrophobicContact CG2-CZ 4.32Å; V91-A144 HydrophobicContact CG2-CB 3.89Å; V91-L161 HydrophobicContact CG2-CB 4.39Å; V91-V163 HydrophobicContact CB-CB 4.21Å; V91-V163 HydrophobicContact CB-CG2 3.7Å; V91-V163 HydrophobicContact CG1-CB 3.69Å; V91-V163 HydrophobicContact CG1-CG2 3.65Å
92G98.5Very high97.9Very high7 Ų716.8 Ų16.87%0.07210%0.097CC..Hα-helixtrans-64.5-41.9175.800000113.3W88 Q89 Y94 L95 G96W88-G92 PolarHBondContact O-N 3.44Å; Q89-G92 PolarHBondContact O-N 3.14Å; G92-Y94 PolarHBondContact O-N 2.96Å; G92-L95 PolarHBondContact O-N 2.86Å; G92-G96 PolarHBondContact O-N 2.91Å
93F98.5Very high97.8Very high5 Ų521.4 Ų21.42%0.02212%0.117CC..Hα-helixtrans-60.2-44.6176.5-173.3-95.2000111.7Y8 L13 L21 F22 L29 V40 M43 Q89 L90 L95 G96 W97Y8-F93 HydrophobicContact CD1-CZ 4.38Å; Y8-F93 AromaticContact CD2-CE1 3.92Å; Y8-F93 HydrophobicContact CD2-CE1 3.92Å; Y8-F93 AromaticContact CD2-CZ 3.99Å; Y8-F93 HydrophobicContact CD2-CZ 3.99Å; Y8-F93 HydrophobicContact CE2-CE1 4.08Å; Y8-F93 HydrophobicContact CE2-CZ 4.26Å; Y8-F93 HydrophobicContact CG-CE1 4.43Å; Y8-F93 HydrophobicContact CG-CZ 4.06Å; L13-F93 HydrophobicContact CD2-CE2 4.2Å; L13-F93 HydrophobicContact CD2-CZ 4.19Å; L21-F93 HydrophobicContact CD2-CE2 3.64Å; L21-F93 HydrophobicContact CD2-CZ 3.71Å; F22-F93 AromaticContact CE2-CD2 3.58Å; F22-F93 HydrophobicContact CE2-CD2 3.58Å; F22-F93 AromaticContact CE2-CE2 3.71Å; F22-F93 HydrophobicContact CE2-CE2 3.71Å; F22-F93 HydrophobicContact CE2-CG 4.11Å; F22-F93 HydrophobicContact CE2-CZ 4.31Å; F22-F93 HydrophobicContact CZ-CD1 4.25Å; F22-F93 AromaticContact CZ-CD2 3.76Å; F22-F93 HydrophobicContact CZ-CD2 3.76Å; F22-F93 HydrophobicContact CZ-CE1 4.02Å; F22-F93 AromaticContact CZ-CE2 3.52Å; F22-F93 HydrophobicContact CZ-CE2 3.52Å; F22-F93 HydrophobicContact CZ-CG 4.14Å; F22-F93 AromaticContact CZ-CZ 3.66Å; F22-F93 HydrophobicContact CZ-CZ 3.66Å; L29-F93 HydrophobicContact CD1-CD2 3.67Å; L29-F93 HydrophobicContact CD1-CE2 3.91Å; L29-F93 HydrophobicContact CD2-CB 4.23Å; L29-F93 HydrophobicContact CD2-CD2 4.21Å; L29-F93 HydrophobicContact CG-CD2 3.79Å; L29-F93 HydrophobicContact CG-CE2 4.43Å; V40-F93 HydrophobicContact CG2-CE1 4.35Å; M43-F93 HydrophobicContact CE-CD1 4.12Å; M43-F93 HydrophobicContact CE-CE1 3.64Å; M43-F93 HydrophobicContact SD-CD1 4.17Å; M43-F93 HydrophobicContact SD-CE1 4.29Å; Q89-F93 VanDerWaalsContact O-CB 3.32Å; Q89-F93 WeakPolarHBondContact O-CB 3.41Å; Q89-F93 PolarHBondContact O-N 2.67Å; L90-F93 PolarHBondContact O-N 3.2Å; F93-L95 VanDerWaalsContact C-N 3.32Å; F93-L95 PolarHBondContact O-N 2.86Å; F93-G96 PolarHBondContact O-N 2.85Å; F93-G96 VanDerWaalsContact O-N 3.14Å; F93-W97 WeakPolarHBondContact O-CB 3.46Å; F93-W97 PolarHBondContact O-N 2.83Å
94Y98.5Very high97.8Very high2 Ų222.6 Ų22.61%0.00813%0.129CC..Hα-helixtrans-60.3-39.7177-174.1-97.5000112.6M43 T44 E45 G53 V55 L90 V91 G92 G96 W97 L98 F131 I134M43-Y94 HydrophobicContact CG-CD2 3.79Å; M43-Y94 HydrophobicContact CG-CE2 3.99Å; M43-Y94 HydrophobicContact SD-CD2 3.64Å; M43-Y94 HydrophobicContact SD-CE2 4.4Å; T44-Y94 WeakPolarHBondContact O-CE2 3.46Å; T44-Y94 PolarHBondContact O-OH 3.15Å; E45-Y94 WeakPolarHBondContact CA-OH 3.41Å; G53-Y94 WeakPolarHBondContact CA-OH 3.42Å; V55-Y94 HydrophobicContact CG2-CD2 3.44Å; V55-Y94 VanDerWaalsContact CG2-CD2 3.44Å; V55-Y94 HydrophobicContact CG2-CE2 4.16Å; V55-Y94 HydrophobicContact CG2-CG 4.18Å; L90-Y94 WeakPolarHBondContact O-CB 3.35Å; L90-Y94 PolarHBondContact O-N 2.84Å; V91-Y94 PolarHBondContact O-N 3.4Å; G92-Y94 PolarHBondContact O-N 2.96Å; Y94-G96 VanDerWaalsContact C-N 3.33Å; Y94-G96 PolarHBondContact O-N 2.88Å; Y94-W97 AromaticContact CD2-CE3 3.95Å; Y94-W97 HydrophobicContact CD2-CE3 3.95Å; Y94-W97 HydrophobicContact CD2-CZ3 4.29Å; Y94-W97 AromaticContact CE2-CE3 3.75Å; Y94-W97 HydrophobicContact CE2-CE3 3.75Å; Y94-W97 AromaticContact CE2-CZ3 3.64Å; Y94-W97 HydrophobicContact CE2-CZ3 3.64Å; Y94-W97 WeakPolarHBondContact O-CB 3.44Å; Y94-W97 PolarHBondContact O-N 2.91Å; Y94-L98 HydrophobicContact CD1-CD1 3.89Å; Y94-L98 HydrophobicContact CD1-CG 4.19Å; Y94-L98 HydrophobicContact CE1-CD1 3.41Å; Y94-L98 VanDerWaalsContact CE1-CD1 3.41Å; Y94-L98 HydrophobicContact CE1-CD2 4.39Å; Y94-L98 HydrophobicContact CE1-CG 3.89Å; Y94-L98 WeakPolarHBondContact O-CG 3.2Å; Y94-L98 PolarHBondContact O-N 2.81Å; Y94-F131 AromaticContact CD1-CD1 3.99Å; Y94-F131 HydrophobicContact CD1-CD1 3.99Å; Y94-F131 HydrophobicContact CD1-CD2 4.06Å; Y94-F131 AromaticContact CD1-CE1 3.45Å; Y94-F131 HydrophobicContact CD1-CE1 3.45Å; Y94-F131 VanDerWaalsContact CD1-CE1 3.45Å; Y94-F131 AromaticContact CD1-CE2 3.59Å; Y94-F131 HydrophobicContact CD1-CE2 3.59Å; Y94-F131 HydrophobicContact CD1-CG 4.24Å; Y94-F131 AromaticContact CD1-CZ 3.25Å; Y94-F131 HydrophobicContact CD1-CZ 3.25Å; Y94-F131 HydrophobicContact CD2-CD2 4.38Å; Y94-F131 AromaticContact CD2-CE2 3.7Å; Y94-F131 HydrophobicContact CD2-CE2 3.7Å; Y94-F131 HydrophobicContact CD2-CZ 4Å; Y94-F131 HydrophobicContact CE1-CD1 4.13Å; Y94-F131 AromaticContact CE1-CD2 3.98Å; Y94-F131 HydrophobicContact CE1-CD2 3.98Å; Y94-F131 HydrophobicContact CE1-CE1 4.06Å; Y94-F131 AromaticContact CE1-CE2 3.97Å; Y94-F131 HydrophobicContact CE1-CE2 3.97Å; Y94-F131 HydrophobicContact CE1-CG 4.06Å; Y94-F131 HydrophobicContact CE1-CZ 4.01Å; Y94-F131 HydrophobicContact CE2-CD2 4.34Å; Y94-F131 HydrophobicContact CE2-CE2 4.1Å; Y94-F131 HydrophobicContact CG-CD2 4.25Å; Y94-F131 AromaticContact CG-CE1 3.95Å; Y94-F131 HydrophobicContact CG-CE1 3.95Å; Y94-F131 AromaticContact CG-CE2 3.43Å; Y94-F131 HydrophobicContact CG-CE2 3.43Å; Y94-F131 VanDerWaalsContact CG-CE2 3.43Å; Y94-F131 AromaticContact CG-CZ 3.24Å; Y94-F131 HydrophobicContact CG-CZ 3.24Å; Y94-I134 HydrophobicContact CD1-CD1 3.98Å; Y94-I134 HydrophobicContact CE1-CD1 3.76Å; Y94-I134 HydrophobicContact CE1-CG1 4.18Å
95L97.8Very high97.8Very high2 Ų226.2 Ų26.21%0.0114%0.141CC..Hα-helixtrans-62.5-41175.4-64.3172.6000111.7V91 G92 F93 L98 G100 I134 I140 V163 L165V91-L95 WeakPolarHBondContact O-CG 3.38Å; V91-L95 PolarHBondContact O-N 3.32Å; G92-L95 PolarHBondContact O-N 2.86Å; F93-L95 VanDerWaalsContact C-N 3.32Å; F93-L95 PolarHBondContact O-N 2.86Å; L95-L98 PolarHBondContact O-N 3.33Å; L95-G100 WeakPolarHBondContact O-CA 3.38Å; L95-G100 PolarHBondContact O-N 2.81Å; L95-I134 HydrophobicContact CD2-CD1 4.09Å; L95-I134 HydrophobicContact CD2-CG2 4.13Å; L95-I140 HydrophobicContact CB-CG2 4.44Å; L95-I140 HydrophobicContact CD1-CG2 4.49Å; L95-I140 HydrophobicContact CD2-CG2 4.16Å; L95-V163 WeakPolarHBondContact CD1-O 3.22Å; L95-L165 HydrophobicContact CB-CD1 3.75Å; L95-L165 HydrophobicContact CB-CD2 4.24Å; L95-L165 HydrophobicContact CB-CG 3.94Å; L95-L165 HydrophobicContact CD1-CD2 4.21Å; L95-L165 HydrophobicContact CD1-CG 4.03Å
96G97.3Very high97.7Very high0 Ų026.6 Ų26.60%015%0.15CC..Hα-helixtrans-64.4-40.9172.800000112.8G92 F93 Y94 L98 G99G92-G96 PolarHBondContact O-N 2.91Å; F93-G96 PolarHBondContact O-N 2.85Å; F93-G96 VanDerWaalsContact O-N 3.14Å; Y94-G96 VanDerWaalsContact C-N 3.33Å; Y94-G96 PolarHBondContact O-N 2.88Å; G96-L98 VanDerWaalsContact C-N 3.29Å; G96-L98 PolarHBondContact O-N 3.03Å; G96-G99 WeakPolarHBondContact O-CA 3.5Å; G96-G99 PolarHBondContact O-N 2.98Å
97W97.8Very high97.7Very high11 Ų1129.5 Ų29.54%0.04217%0.165CC..Hα-helixtrans-62.8-32.9176.5178.279.2000113.4K4 R5 Y8 F22 M43 E45 F93 Y94 G99K4-W97 HydrophobicContact CD-CZ2 4.19Å; K4-W97 VanDerWaalsContact CE-CE2 3.43Å; K4-W97 HydrophobicContact CG-CD2 4.17Å; K4-W97 VanDerWaalsContact CG-CE2 3.45Å; K4-W97 HydrophobicContact CG-CG 4.4Å; K4-W97 HydrophobicContact CG-CZ2 3.81Å; R5-W97 PolarHBondContact O-NE1 2.85Å; Y8-W97 AromaticContact CE2-CD1 3.99Å; Y8-W97 AromaticContact CZ-CD1 3.98Å; Y8-W97 PolarHBondContact OH-NE1 2.93Å; F22-W97 HydrophobicContact CE1-CB 4.36Å; F22-W97 HydrophobicContact CZ-CB 4.14Å; M43-W97 HydrophobicContact CE-CB 3.77Å; M43-W97 HydrophobicContact CE-CD2 3.53Å; M43-W97 HydrophobicContact CE-CE3 4.39Å; M43-W97 HydrophobicContact CE-CG 3.19Å; M43-W97 HydrophobicContact CE-CZ2 4.5Å; M43-W97 VanDerWaalsContact CE-NE1 3.31Å; M43-W97 HydrophobicContact CG-CD2 3.86Å; M43-W97 HydrophobicContact CG-CE3 3.88Å; M43-W97 HydrophobicContact CG-CG 4.46Å; M43-W97 HydrophobicContact CG-CH2 4.09Å; M43-W97 HydrophobicContact CG-CZ2 4.07Å; M43-W97 HydrophobicContact CG-CZ3 4Å; M43-W97 HydrophobicContact SD-CB 3.93Å; M43-W97 HydrophobicContact SD-CD2 3.66Å; M43-W97 HydrophobicContact SD-CE3 3.95Å; M43-W97 HydrophobicContact SD-CG 3.67Å; E45-W97 HydrophobicContact CG-CH2 3.64Å; E45-W97 HydrophobicContact CG-CZ3 3.62Å; F93-W97 WeakPolarHBondContact O-CB 3.46Å; F93-W97 PolarHBondContact O-N 2.83Å; Y94-W97 AromaticContact CD2-CE3 3.95Å; Y94-W97 HydrophobicContact CD2-CE3 3.95Å; Y94-W97 HydrophobicContact CD2-CZ3 4.29Å; Y94-W97 AromaticContact CE2-CE3 3.75Å; Y94-W97 HydrophobicContact CE2-CE3 3.75Å; Y94-W97 AromaticContact CE2-CZ3 3.64Å; Y94-W97 HydrophobicContact CE2-CZ3 3.64Å; Y94-W97 WeakPolarHBondContact O-CB 3.44Å; Y94-W97 PolarHBondContact O-N 2.91Å; W97-G99 PolarHBondContact O-N 3.43Å
98L96.5Very high97.6Very high57 Ų5730.7 Ų30.730%0.29818%0.178SC..THydrogen-bonded Turntrans-73.4-1.2170.1-68.6-176.9000113.8E45 Y94 L95 G96 I134E45-L98 HydrophobicContact CG-CD2 4.02Å; Y94-L98 HydrophobicContact CD1-CD1 3.89Å; Y94-L98 HydrophobicContact CD1-CG 4.19Å; Y94-L98 HydrophobicContact CE1-CD1 3.41Å; Y94-L98 VanDerWaalsContact CE1-CD1 3.41Å; Y94-L98 HydrophobicContact CE1-CD2 4.39Å; Y94-L98 HydrophobicContact CE1-CG 3.89Å; Y94-L98 WeakPolarHBondContact O-CG 3.2Å; Y94-L98 PolarHBondContact O-N 2.81Å; L95-L98 PolarHBondContact O-N 3.33Å; G96-L98 VanDerWaalsContact C-N 3.29Å; G96-L98 PolarHBondContact O-N 3.03Å; L98-I134 HydrophobicContact CD1-CD1 4.44Å; L98-I134 HydrophobicContact CD1-CG1 4.19Å; L98-I134 HydrophobicContact CD1-CG2 4.01Å
99G95.8Very high97.6Very high44 Ų4431 Ų3145%0.45418%0.184SC..THydrogen-bonded Turntrans88.415.4-177.800000114.1G96 W97G96-G99 WeakPolarHBondContact O-CA 3.5Å; G96-G99 PolarHBondContact O-N 2.98Å; W97-G99 PolarHBondContact O-N 3.43Å
100G96.1Very high97.6Very high7 Ų732.2 Ų32.27%0.07220%0.2CC..  trans-66.3132.7174.500000111.9L95 L165L95-G100 WeakPolarHBondContact O-CA 3.38Å; L95-G100 PolarHBondContact O-N 2.81Å; G100-L165 WeakPolarHBondContact O-CD1 3.2Å
101E95.4Very high97.6Very high84 Ų8437.2 Ų37.239%0.39322%0.223SC..  trans-96.9144.2175.1-62.6-171161.500111.1K25 L165K25-E101 HydrophobicContact CB-CB 4.39Å; K25-E101 HydrophobicContact CB-CG 4.18Å; K25-E101 WeakPolarHBondContact CD-OE1 3.42Å; K25-E101 CarbonylContact O-C 3.54Å; K25-E101 WeakPolarHBondContact O-CA 3.46Å; E101-L165 WeakPolarHBondContact O-CB 3.49Å
102G95.7Very high97.6Very high7 Ų739.4 Ų39.47%0.07224%0.236CC..SBendtrans124166.717600000113.3K25 G26 P27 F166K25-G102 PolarHBondContact O-N 2.81Å; G26-G102 CarbonylContact C-O 3.56Å; P27-G102 WeakPolarHBondContact CA-O 3.45Å; G102-F166 CarbonylContact C-O 3.32Å; G102-F166 WeakPolarHBondContact CA-O 3.17Å
103K97Very high97.6Very high110 Ų11043.7 Ų43.748%0.47825%0.253SS..EExtended strand (participates in β ladder)trans-81132.5176.6-61.3176.6-175.8174.30109.8L165 F166 T169K103-L165 WeakPolarHBondContact O-CA 3.39Å; K103-F166 PolarHBondContact N-O 2.95Å; K103-F166 PolarHBondContact O-N 2.92Å; K103-T169 HydrophobicContact CB-CG2 3.95Å; K103-T169 HydrophobicContact CD-CG2 4.09Å
104G97.6Very high97.6Very high25 Ų2548.8 Ų48.826%0.25828%0.275SS..EExtended strand (participates in β ladder)trans-69.6134.5178.500000112.8G164G104-G164 WeakPolarHBondContact CA-O 3.32Å
105R98.1Very high97.6Very high95 Ų9553.3 Ų53.336%0.35830%0.303SS..EExtended strand (participates in β ladder)trans-134.6125.9168-66.9-67.4179.3-93.35.5109.6L107 V163 G164 F166 F172R105-L107 PolarHBondContact O-N 3.31Å; R105-V163 WeakPolarHBondContact O-CA 3.44Å; R105-V163 WeakPolarHBondContact O-CG1 3.28Å; R105-G164 PolarHBondContact N-O 3.39Å; R105-G164 PolarHBondContact O-N 3.4Å; R105-F166 HydrophobicContact CB-CD2 4.02Å; R105-F166 HydrophobicContact CB-CE2 3.89Å; R105-F166 HydrophobicContact CG-CD2 4.03Å; R105-F166 HydrophobicContact CG-CE2 4.34Å; R105-F172 HydrophobicContact CB-CE1 4.47Å; R105-F172 HydrophobicContact CB-CE2 4.14Å; R105-F172 HydrophobicContact CB-CZ 4.04Å; R105-F172 HydrophobicContact CG-CD2 4.43Å; R105-F172 HydrophobicContact CG-CE2 4.4Å; R105-F172 HydrophobicContact CG-CZ 4.48Å
106A98.1Very high97.6Very high46 Ų4654.4 Ų54.438%0.3832%0.316SS..EExtended strand (participates in β ladder)trans-64.1131.7166.800000108.9W88W88-A106 HydrophobicContact CB-CB 4.17Å; W88-A106 HydrophobicContact CD2-CB 3.84Å; W88-A106 HydrophobicContact CE3-CB 4.31Å; W88-A106 HydrophobicContact CG-CB 3.75Å
107L97.7Very high97.7Very high61 Ų6159.5 Ų59.532%0.31934%0.339SS..EExtended strand (participates in β ladder)trans-104.9-1.1-179.8-53179.5000111.8R105 M141 K162 F166 F172R105-L107 PolarHBondContact O-N 3.31Å; L107-M141 HydrophobicContact CD1-CE 3.57Å; L107-M141 HydrophobicContact CD1-CG 4.16Å; L107-M141 HydrophobicContact CD1-SD 4.12Å; L107-K162 HydrophobicContact CB-CB 3.82Å; L107-K162 PolarHBondContact N-O 3.35Å; L107-F166 HydrophobicContact CD2-CE2 3.96Å; L107-F166 HydrophobicContact CD2-CZ 3.91Å; L107-F172 HydrophobicContact CD2-CE2 3.65Å; L107-F172 HydrophobicContact CD2-CZ 3.57Å
108G97.9Very high97.7Very high26 Ų2659 Ų5927%0.26834%0.337SS..EExtended strand (participates in β ladder)trans123.1-168.6179.300000113.1W88 K162W88-G108 PolarHBondContact NE1-O 3.22Å; G108-K162 PolarHBondContact O-N 3.12Å
109V98.7Very high97.8Very high48 Ų4859.1 Ų59.129%0.29134%0.338SS..  trans-150153-176.560.10000107.9W88 V112 A158 S159 L161W88-V109 HydrophobicContact CH2-CG1 4.18Å; W88-V109 HydrophobicContact CZ2-CB 3.68Å; W88-V109 HydrophobicContact CZ2-CG1 3.67Å; V109-V112 HydrophobicContact CB-CG2 4.18Å; V109-V112 HydrophobicContact CG1-CG2 3.53Å; V109-V112 HydrophobicContact CG2-CG2 3.53Å; V109-A158 HydrophobicContact CG2-CB 3.93Å; V109-S159 VanDerWaalsContact CG2-O 3.26Å; V109-S159 WeakPolarHBondContact CG2-O 3.29Å; V109-L161 HydrophobicContact CB-CD2 4.18Å; V109-L161 HydrophobicContact CG2-CD2 3.75Å; V109-L161 HydrophobicContact CG2-CG 4.18Å
110G98.6Very high98Very high39 Ų3958.1 Ų58.140%0.40232%0.324SS..SBendtrans-75.5-126.3166.200000111S159G110-S159 VanDerWaalsContact CA-O 3.23Å; G110-S159 WeakPolarHBondContact CA-O 3.26Å; G110-S159 PolarHBondContact N-O 3.02Å
111E98.6Very high98.1Very high106 Ų10662.8 Ų62.850%0.49535%0.351SS..  trans-73.1133.3179.5-168.7-174.6-127.400110.8K113 A158 S159E111-K113 HydrophobicContact CG-CG 4.32Å; E111-K113 WeakPolarHBondContact OE1-CE 3.48Å; E111-K113 IonicContact OE1-NZ 2.69Å; E111-K113 PolarHBondContact OE1-NZ 3.09Å; E111-K113 WeakPolarHBondContact OE2-CE 3.36Å; E111-K113 IonicContact OE2-NZ 2.95Å; E111-K113 PolarHBondContact OE2-NZ 3.05Å; E111-A158 CarbonylContact O-C 3.57Å; E111-A158 WeakPolarHBondContact O-CA 3.27Å; E111-S159 WeakPolarHBondContact CB-OG 3.23Å; E111-S159 PolarHBondContact N-OG 2.97Å; E111-S159 PolarHBondContact O-N 2.92Å; E111-S159 PolarHBondContact O-OG 3.15Å
112V98.8Very high98.3Very high45 Ų4559.1 Ų59.127%0.27334%0.335SS..EExtended strand (participates in β ladder)trans-119.5131.7169.7-177.40000108.7L84 V109 F114 T157 A158L84-V112 HydrophobicContact CD1-CG2 4.11Å; L84-V112 HydrophobicContact CD2-CG1 4.42Å; L84-V112 HydrophobicContact CD2-CG2 4.19Å; V109-V112 HydrophobicContact CB-CG2 4.18Å; V109-V112 HydrophobicContact CG1-CG2 3.53Å; V109-V112 HydrophobicContact CG2-CG2 3.53Å; V112-F114 HydrophobicContact CG1-CD1 4.13Å; V112-F114 HydrophobicContact CG1-CE1 3.46Å; V112-F114 VanDerWaalsContact CG1-CE1 3.46Å; V112-F114 HydrophobicContact CG1-CE2 4.3Å; V112-F114 HydrophobicContact CG1-CZ 3.56Å; V112-T157 WeakPolarHBondContact CA-O 3.48Å; V112-A158 HydrophobicContact CG2-CB 4.32Å
113K98.7Very high98.4Very high98 Ų9865.8 Ų65.843%0.42636%0.362SS..EExtended strand (participates in β ladder)trans-124.7131.4175.6-71.4173.5166.9143.60110.4E111 Y156 T157E111-K113 HydrophobicContact CG-CG 4.32Å; E111-K113 WeakPolarHBondContact OE1-CE 3.48Å; E111-K113 IonicContact OE1-NZ 2.69Å; E111-K113 PolarHBondContact OE1-NZ 3.09Å; E111-K113 WeakPolarHBondContact OE2-CE 3.36Å; E111-K113 IonicContact OE2-NZ 2.95Å; E111-K113 PolarHBondContact OE2-NZ 3.05Å; K113-Y156 VanDerWaalsContact O-CA 3.28Å; K113-Y156 WeakPolarHBondContact O-CA 3.24Å; K113-T157 PolarHBondContact N-O 3.32Å; K113-T157 PolarHBondContact O-N 2.95Å; K113-T157 VanDerWaalsContact O-N 3.11Å
114F98.5Very high98.5Very high111 Ų11164 Ų6449%0.48735%0.354SS..EExtended strand (participates in β ladder)trans-112.1114.1170.1-52.7-45.6000108.8V112 Y156V112-F114 HydrophobicContact CG1-CD1 4.13Å; V112-F114 HydrophobicContact CG1-CE1 3.46Å; V112-F114 VanDerWaalsContact CG1-CE1 3.46Å; V112-F114 HydrophobicContact CG1-CE2 4.3Å; V112-F114 HydrophobicContact CG1-CZ 3.56Å; F114-Y156 HydrophobicContact CB-CD1 4.11Å; F114-Y156 HydrophobicContact CB-CE1 4.31Å; F114-Y156 AromaticContact CD1-CD1 3.45Å; F114-Y156 HydrophobicContact CD1-CD1 3.45Å; F114-Y156 VanDerWaalsContact CD1-CD1 3.45Å; F114-Y156 HydrophobicContact CD1-CD2 4.37Å; F114-Y156 AromaticContact CD1-CE1 3.98Å; F114-Y156 HydrophobicContact CD1-CE1 3.98Å; F114-Y156 AromaticContact CD1-CG 3.71Å; F114-Y156 HydrophobicContact CD1-CG 3.71Å; F114-Y156 HydrophobicContact CE1-CD1 4.3Å; F114-Y156 HydrophobicContact CE1-CD2 4.48Å; F114-Y156 HydrophobicContact CE1-CG 4.17Å; F114-Y156 HydrophobicContact CG-CD1 4.19Å; F114-Y156 HydrophobicContact CG-CE1 4.46Å
115T98.3Very high98.6Very high97 Ų9762.9 Ų62.960%0.59534%0.342SS*.  trans-121.54.7-174.561.70000113.1I155T115-I155 PolarHBondContact N-O 2.82Å; T115-I155 PolarHBondContact OG1-O 3.11Å
116G98.3Very high98.6Very high26 Ų2658.9 Ų58.927%0.26833%0.328SS..  trans-163-165.6176.700000110.2Y156G116-Y156 WeakPolarHBondContact O-CE1 3.48Å
117Q98.8Very high98.6Very high106 Ų10656.7 Ų56.750%0.49531%0.31SS..  trans-151.7157.8-17165.1-172.29.400111.4V77 L119V77-Q117 HydrophobicContact CG2-CB 3.74Å; Q117-L119 HydrophobicContact CG-CD2 4.16Å; Q117-L119 HydrophobicContact CG-CG 4.25Å
118V98.9Very high98.7Very high0 Ų057.8 Ų57.80%031%0.31CS..  trans-106119.4172.2-175.10000108I61 M78 A122 V125 V150 I155I61-V118 HydrophobicContact CD1-CG1 3.9Å; I61-V118 HydrophobicContact CG1-CG1 3.87Å; I61-V118 HydrophobicContact CG2-CG1 4.3Å; M78-V118 HydrophobicContact CB-CB 3.7Å; M78-V118 HydrophobicContact CB-CG1 4.27Å; M78-V118 HydrophobicContact CB-CG2 4.32Å; M78-V118 PolarHBondContact N-O 3.19Å; M78-V118 HydrophobicContact SD-CB 4.27Å; M78-V118 HydrophobicContact SD-CG1 4.46Å; M78-V118 HydrophobicContact SD-CG2 4.09Å; V118-A122 HydrophobicContact CG1-CB 4.1Å; V118-V125 HydrophobicContact CB-CG2 4.37Å; V118-V125 HydrophobicContact CG1-CG2 3.78Å; V118-V125 HydrophobicContact CG2-CG2 3.65Å; V118-V150 HydrophobicContact CB-CG2 4.39Å; V118-V150 HydrophobicContact CG1-CG2 4.03Å; V118-V150 HydrophobicContact CG2-CB 4.12Å; V118-V150 HydrophobicContact CG2-CG2 4.12Å; V118-I155 HydrophobicContact CG2-CD1 3.5Å
119L98.8Very high98.7Very high60 Ų6056.6 Ų56.631%0.31430%0.297SS..  trans-99.9160.8178.3-63.5-179.8000110.8Q117 T121 A122Q117-L119 HydrophobicContact CG-CD2 4.16Å; Q117-L119 HydrophobicContact CG-CG 4.25Å; L119-T121 PolarHBondContact O-N 3.45Å; L119-A122 VanDerWaalsContact O-CB 3.27Å; L119-A122 WeakPolarHBondContact O-CB 3.14Å; L119-A122 PolarHBondContact O-N 2.96Å
120P98.7Very high98.8Very high23 Ų2354.9 Ų54.915%0.14929%0.286CS..THydrogen-bonded Turntrans-56.6-20.8175.5-27.335000114.8P63 F68 P76P63-P120 HydrophobicContact CB-CB 4.16Å; P63-P120 HydrophobicContact CG-CB 4.4Å; F68-P120 HydrophobicContact CB-CG 4.4Å; F68-P120 HydrophobicContact CD1-CG 3.72Å; F68-P120 HydrophobicContact CD2-CB 4.35Å; F68-P120 HydrophobicContact CD2-CG 4.21Å; F68-P120 HydrophobicContact CE1-CG 3.89Å; F68-P120 HydrophobicContact CE2-CB 4.34Å; F68-P120 HydrophobicContact CE2-CG 4.38Å; F68-P120 HydrophobicContact CG-CG 3.89Å; F68-P120 HydrophobicContact CZ-CB 4.45Å; F68-P120 HydrophobicContact CZ-CG 4.22Å; P76-P120 HydrophobicContact CB-CG 3.58Å; P76-P120 HydrophobicContact CG-CG 3.58Å; P76-P120 WeakPolarHBondContact O-CD 3.34Å
121T98.8Very high98.8Very high106 Ų10653 Ų5365%0.6527%0.267SS*.THydrogen-bonded Turntrans-83.4-15.3-179.751.80000113.7L119L119-T121 PolarHBondContact O-N 3.45Å
122A98.8Very high98.8Very high6 Ų650.7 Ų50.75%0.0526%0.255CS..  trans-61.6162.1177.100000111.2I61 V118 L119 V150 D151I61-A122 HydrophobicContact CB-CB 4.28Å; I61-A122 HydrophobicContact CG1-CB 4.48Å; I61-A122 HydrophobicContact CG2-CB 4.08Å; V118-A122 HydrophobicContact CG1-CB 4.1Å; L119-A122 VanDerWaalsContact O-CB 3.27Å; L119-A122 WeakPolarHBondContact O-CB 3.14Å; L119-A122 PolarHBondContact O-N 2.96Å; A122-V150 HydrophobicContact CB-CG2 3.56Å; A122-D151 VanDerWaalsContact CA-OD2 3.28Å; A122-D151 WeakPolarHBondContact CA-OD2 3.38Å; A122-D151 WeakPolarHBondContact CB-OD2 3.2Å
123K98.8Very high98.7Very high148 Ų14856.3 Ų56.364%0.64327%0.272SS*.  trans-107.3-43.2179.4-57.1-55.8174.2-158.40112.6I61 D151I61-K123 PolarHBondContact N-O 2.81Å; K123-D151 WeakPolarHBondContact CA-OD1 3Å; K123-D151 WeakPolarHBondContact CB-OD1 3.43Å; K123-D151 PolarHBondContact N-OD1 3.12Å; K123-D151 PolarHBondContact N-OD2 3.31Å; K123-D151 VanDerWaalsContact N-OD2 3.15Å
124K98.9Very high98.7Very high73 Ų7354.2 Ų54.232%0.31727%0.265SS..EExtended strand (participates in β ladder)trans-148.6132.6-172.2-169.2170.368.31690111.8E58 L59 V150 D151E58-K124 HydrophobicContact CB-CD 4.15Å; E58-K124 HydrophobicContact CB-CG 4.28Å; E58-K124 HydrophobicContact CG-CD 4.14Å; E58-K124 WeakPolarHBondContact OE1-CE 3.37Å; E58-K124 IonicContact OE1-NZ 2.81Å; E58-K124 PolarHBondContact OE1-NZ 3.08Å; E58-K124 IonicContact OE2-NZ 3Å; L59-K124 WeakPolarHBondContact O-CA 3.43Å; K124-V150 WeakPolarHBondContact O-CA 3.5Å; K124-D151 PolarHBondContact N-OD1 2.92Å; K124-D151 PolarHBondContact O-N 3Å
125V99Very high98.5Very high0 Ų051 Ų510%025%0.254CS..EExtended strand (participates in β ladder)trans-96.1136.2162.4173.30000108.4E58 L59 I61 V118 Y127 V148 L149 V150E58-V125 CarbonylContact C-O 3.59Å; E58-V125 VanDerWaalsContact CA-O 3.26Å; E58-V125 WeakPolarHBondContact CA-O 3.37Å; L59-V125 HydrophobicContact CB-CB 4.26Å; L59-V125 PolarHBondContact N-O 3.22Å; L59-V125 PolarHBondContact O-N 3.32Å; I61-V125 HydrophobicContact CD1-CG2 3.84Å; I61-V125 HydrophobicContact CG1-CG2 3.84Å; V118-V125 HydrophobicContact CB-CG2 4.37Å; V118-V125 HydrophobicContact CG1-CG2 3.78Å; V118-V125 HydrophobicContact CG2-CG2 3.65Å; V125-Y127 HydrophobicContact CG1-CD1 4.22Å; V125-Y127 HydrophobicContact CG1-CE1 3.57Å; V125-Y127 HydrophobicContact CG1-CE2 4.06Å; V125-Y127 VanDerWaalsContact CG1-CZ 3.47Å; V125-V148 HydrophobicContact CG1-CG1 3.5Å; V125-L149 CarbonylContact C-O 3.59Å; V125-L149 VanDerWaalsContact CA-O 3.25Å; V125-L149 WeakPolarHBondContact CA-O 3.25Å; V125-V150 HydrophobicContact CG2-CG2 4.34Å
126T99Very high98.1Very high12 Ų1252 Ų527%0.07426%0.256CS..EExtended strand (participates in β ladder)trans-118.4129.2173.7-61.90000109.1E56 A57 R128 V148 L149E56-T126 HydrophobicContact CG-CG2 3.82Å; E56-T126 WeakPolarHBondContact OE1-CG2 3.35Å; A57-T126 CarbonylContact O-C 3.57Å; A57-T126 WeakPolarHBondContact O-CA 3.35Å; T126-R128 HydrophobicContact CG2-CG 4.23Å; T126-V148 WeakPolarHBondContact O-CA 3.45Å; T126-L149 PolarHBondContact N-O 2.87Å; T126-L149 PolarHBondContact O-N 3.4Å
127Y99Very high97.5Very high0 Ų061.5 Ų61.50%028%0.283CS..EExtended strand (participates in β ladder)trans-103132.1173.5-49.6-75.8000108.8M36 M37 E56 A57 L59 A86 L90 V125 E147 V148M36-Y127 WeakPolarHBondContact O-CE2 3.49Å; M36-Y127 VanDerWaalsContact O-CZ 3.28Å; M36-Y127 PolarHBondContact O-OH 3.47Å; M37-Y127 HydrophobicContact CB-CD2 4.44Å; M37-Y127 HydrophobicContact CB-CE2 4.16Å; E56-Y127 VanDerWaalsContact CA-O 3.29Å; E56-Y127 WeakPolarHBondContact CA-O 3.29Å; A57-Y127 HydrophobicContact CB-CD2 4.2Å; A57-Y127 PolarHBondContact N-O 2.7Å; A57-Y127 PolarHBondContact O-N 3.01Å; L59-Y127 HydrophobicContact CB-CE2 3.88Å; L59-Y127 WeakPolarHBondContact CD2-OH 3.29Å; A86-Y127 HydrophobicContact CB-CD1 3.76Å; A86-Y127 HydrophobicContact CB-CD2 4.37Å; A86-Y127 HydrophobicContact CB-CE1 3.38Å; A86-Y127 HydrophobicContact CB-CE2 4.05Å; A86-Y127 HydrophobicContact CB-CG 4.25Å; L90-Y127 HydrophobicContact CD1-CD2 4.41Å; L90-Y127 HydrophobicContact CD1-CG 4.11Å; V125-Y127 HydrophobicContact CG1-CD1 4.22Å; V125-Y127 HydrophobicContact CG1-CE1 3.57Å; V125-Y127 HydrophobicContact CG1-CE2 4.06Å; V125-Y127 VanDerWaalsContact CG1-CZ 3.47Å; Y127-E147 WeakPolarHBondContact CA-O 3.3Å; Y127-V148 HydrophobicContact CD1-CB 4.47Å; Y127-V148 HydrophobicContact CD1-CG1 4.04Å; Y127-V148 HydrophobicContact CD1-CG2 3.87Å; Y127-V148 HydrophobicContact CE1-CG1 3.91Å; Y127-V148 HydrophobicContact CE1-CG2 4.24Å
128R98.9Very high96.9Very high84 Ų8469.1 Ų69.132%0.31731%0.308SS..EExtended strand (participates in β ladder)trans-124.9127.5173.2-61.2179.8171.2164.20.3109.7Y54 V55 E56 T126 G146 E147 L149Y54-R128 HydrophobicContact CE2-CB 4.16Å; Y54-R128 WeakPolarHBondContact OH-CD 3.46Å; Y54-R128 WeakPolarHBondContact OH-CG 3.35Å; V55-R128 WeakPolarHBondContact O-CA 3.47Å; E56-R128 HydrophobicContact CG-CG 4.2Å; E56-R128 IonicContact OE1-CZ 3.71Å; E56-R128 IonicContact OE1-NE 2.67Å; E56-R128 PolarHBondContact OE1-NE 2.9Å; E56-R128 IonicContact OE1-NH2 3.81Å; T126-R128 HydrophobicContact CG2-CG 4.23Å; R128-G146 CarbonylContact O-C 3.35Å; R128-G146 VanDerWaalsContact O-CA 3.29Å; R128-G146 WeakPolarHBondContact O-CA 3.38Å; R128-E147 HydrophobicContact CB-CB 4.27Å; R128-E147 PolarHBondContact N-O 3.26Å; R128-E147 PolarHBondContact O-N 2.77Å; R128-L149 HydrophobicContact CG-CD1 4.09Å
129I99Very high96.4Very high0 Ų072 Ų720%032%0.323CS..EExtended strand (participates in β ladder)trans-120.1125.2-177.5-49.9-61.5000108.8Y54 V55 M87 L90 V91 F131 A144 D145 L161Y54-I129 WeakPolarHBondContact CA-O 3.26Å; Y54-I129 VanDerWaalsContact CD2-O 3.25Å; Y54-I129 WeakPolarHBondContact CD2-O 3.41Å; V55-I129 HydrophobicContact CB-CB 4.18Å; V55-I129 HydrophobicContact CB-CG1 4.45Å; V55-I129 PolarHBondContact N-O 3.49Å; V55-I129 VanDerWaalsContact N-O 3.08Å; V55-I129 PolarHBondContact O-N 3.1Å; M87-I129 HydrophobicContact CB-CD1 3.66Å; M87-I129 HydrophobicContact CG-CD1 3.77Å; M87-I129 HydrophobicContact SD-CD1 4.39Å; L90-I129 HydrophobicContact CB-CD1 4.46Å; L90-I129 HydrophobicContact CB-CG1 3.84Å; L90-I129 HydrophobicContact CD1-CD1 4.29Å; L90-I129 HydrophobicContact CD1-CG1 3.89Å; V91-I129 HydrophobicContact CG2-CG2 3.83Å; I129-F131 HydrophobicContact CB-CE2 4.38Å; I129-F131 HydrophobicContact CG2-CD2 4.18Å; I129-F131 HydrophobicContact CG2-CE2 3.69Å; I129-F131 HydrophobicContact CG2-CZ 3.97Å; I129-A144 HydrophobicContact CG2-CB 3.56Å; I129-D145 WeakPolarHBondContact CA-O 3.31Å; I129-L161 HydrophobicContact CD1-CD1 4.49Å
130H98.9Very high96.3Very high12 Ų1270.5 Ų70.56%0.05632%0.315CS..EExtended strand (participates in β ladder)trans-114.8105.1179.9-55.2-91.9000108.6N49 F50 Y54 K132 A144 D145 E147N49-H130 HydrophobicContact CB-CB 4.05Å; N49-H130 VanDerWaalsContact CG-ND1 3.33Å; N49-H130 PolarHBondContact N-ND1 2.87Å; N49-H130 PolarHBondContact OD1-CE1 2.86Å; N49-H130 VanDerWaalsContact OD1-CE1 3.32Å; N49-H130 PolarHBondContact OD1-ND1 3.4Å; F50-H130 HydrophobicContact CD2-CB 4.2Å; F50-H130 HydrophobicContact CE2-CB 4.09Å; Y54-H130 AromaticContact CD2-CE1 3.87Å; Y54-H130 AromaticContact CD2-ND1 3.68Å; Y54-H130 AromaticContact CE2-CE1 3.46Å; Y54-H130 VanDerWaalsContact CE2-CE1 3.46Å; Y54-H130 WeakPolarHBondContact CE2-CE1 3.33Å; Y54-H130 AromaticContact CE2-ND1 3.77Å; Y54-H130 AromaticContact CE2-NE2 3.97Å; H130-K132 PolarHBondContact O-N 2.85Å; H130-A144 WeakPolarHBondContact O-CA 3.12Å; H130-A144 WeakPolarHBondContact O-CB 3.5Å; H130-D145 PolarHBondContact N-O 2.89Å; H130-D145 PolarHBondContact O-N 3.01Å; H130-E147 IonicContact NE2-OE2 2.98Å
131F98.8Very high96.3Very high1 Ų171.7 Ų71.70%0.00432%0.319CS..EExtended strand (participates in β ladder)trans-71131-176.9-76.1-90.3000110.8F50 K52 G53 V55 V91 Y94 I129 I134 A144F50-F131 WeakPolarHBondContact CB-O 3.37Å; F50-F131 WeakPolarHBondContact CD2-O 3.04Å; K52-F131 HydrophobicContact CB-CB 4.28Å; K52-F131 WeakPolarHBondContact CB-O 3.37Å; K52-F131 WeakPolarHBondContact O-CB 3.38Å; G53-F131 PolarHBondContact O-N 3.05Å; G53-F131 VanDerWaalsContact O-N 3.09Å; V55-F131 HydrophobicContact CG2-CE2 3.88Å; V91-F131 HydrophobicContact CB-CE1 4.43Å; V91-F131 HydrophobicContact CB-CZ 4.47Å; V91-F131 HydrophobicContact CG1-CE1 3.95Å; V91-F131 HydrophobicContact CG1-CZ 4.46Å; V91-F131 HydrophobicContact CG2-CE1 4.37Å; V91-F131 HydrophobicContact CG2-CZ 4.32Å; Y94-F131 AromaticContact CD1-CD1 3.99Å; Y94-F131 HydrophobicContact CD1-CD1 3.99Å; Y94-F131 HydrophobicContact CD1-CD2 4.06Å; Y94-F131 AromaticContact CD1-CE1 3.45Å; Y94-F131 HydrophobicContact CD1-CE1 3.45Å; Y94-F131 VanDerWaalsContact CD1-CE1 3.45Å; Y94-F131 AromaticContact CD1-CE2 3.59Å; Y94-F131 HydrophobicContact CD1-CE2 3.59Å; Y94-F131 HydrophobicContact CD1-CG 4.24Å; Y94-F131 AromaticContact CD1-CZ 3.25Å; Y94-F131 HydrophobicContact CD1-CZ 3.25Å; Y94-F131 HydrophobicContact CD2-CD2 4.38Å; Y94-F131 AromaticContact CD2-CE2 3.7Å; Y94-F131 HydrophobicContact CD2-CE2 3.7Å; Y94-F131 HydrophobicContact CD2-CZ 4Å; Y94-F131 HydrophobicContact CE1-CD1 4.13Å; Y94-F131 AromaticContact CE1-CD2 3.98Å; Y94-F131 HydrophobicContact CE1-CD2 3.98Å; Y94-F131 HydrophobicContact CE1-CE1 4.06Å; Y94-F131 AromaticContact CE1-CE2 3.97Å; Y94-F131 HydrophobicContact CE1-CE2 3.97Å; Y94-F131 HydrophobicContact CE1-CG 4.06Å; Y94-F131 HydrophobicContact CE1-CZ 4.01Å; Y94-F131 HydrophobicContact CE2-CD2 4.34Å; Y94-F131 HydrophobicContact CE2-CE2 4.1Å; Y94-F131 HydrophobicContact CG-CD2 4.25Å; Y94-F131 AromaticContact CG-CE1 3.95Å; Y94-F131 HydrophobicContact CG-CE1 3.95Å; Y94-F131 AromaticContact CG-CE2 3.43Å; Y94-F131 HydrophobicContact CG-CE2 3.43Å; Y94-F131 VanDerWaalsContact CG-CE2 3.43Å; Y94-F131 AromaticContact CG-CZ 3.24Å; Y94-F131 HydrophobicContact CG-CZ 3.24Å; I129-F131 HydrophobicContact CB-CE2 4.38Å; I129-F131 HydrophobicContact CG2-CD2 4.18Å; I129-F131 HydrophobicContact CG2-CE2 3.69Å; I129-F131 HydrophobicContact CG2-CZ 3.97Å; F131-I134 HydrophobicContact CB-CD1 4.48Å; F131-I134 HydrophobicContact CD1-CD1 3.34Å; F131-I134 HydrophobicContact CD1-CG1 4.49Å; F131-I134 HydrophobicContact CE1-CD1 3.8Å; F131-I134 HydrophobicContact CG-CD1 4.11Å; F131-A144 HydrophobicContact CD1-CB 3.99Å; F131-A144 HydrophobicContact CE1-CB 4.26Å; F131-A144 HydrophobicContact CG-CB 4.27Å
132K98.4Very high96.3Very high56 Ų5666.6 Ų66.624%0.24329%0.288CS..EExtended strand (participates in β ladder)trans-90.7-40.1173-74.5175.2159.3164.10111.5F50 H130 L143 D145 D160F50-K132 HydrophobicContact CD1-CG 4.19Å; F50-K132 HydrophobicContact CD2-CB 4.28Å; F50-K132 HydrophobicContact CD2-CG 3.48Å; F50-K132 VanDerWaalsContact CD2-CG 3.48Å; F50-K132 HydrophobicContact CE1-CG 4.03Å; F50-K132 HydrophobicContact CE2-CB 4.49Å; F50-K132 HydrophobicContact CE2-CD 4.17Å; F50-K132 HydrophobicContact CE2-CG 3.29Å; F50-K132 HydrophobicContact CG-CG 3.94Å; F50-K132 HydrophobicContact CZ-CD 4.12Å; F50-K132 HydrophobicContact CZ-CG 3.59Å; H130-K132 PolarHBondContact O-N 2.85Å; K132-L143 HydrophobicContact CB-CD2 4.09Å; K132-L143 HydrophobicContact CB-CG 4.26Å; K132-L143 HydrophobicContact CD-CD2 4.25Å; K132-L143 HydrophobicContact CD-CG 4.4Å; K132-L143 PolarHBondContact N-O 2.89Å; K132-D145 WeakPolarHBondContact CE-OD1 3.46Å; K132-D145 WeakPolarHBondContact CE-OD2 3.4Å; K132-D145 IonicContact NZ-OD1 2.69Å; K132-D145 PolarHBondContact NZ-OD1 3.15Å; K132-D145 IonicContact NZ-OD2 2.72Å; K132-D145 PolarHBondContact NZ-OD2 2.84Å; K132-D160 WeakPolarHBondContact CD-OD1 3.41Å; K132-D160 IonicContact NZ-OD1 2.65Å; K132-D160 PolarHBondContact NZ-OD1 3.41Å
133R97.9Very high96.3Very high163 Ų16368.1 Ų68.162%0.61530%0.295SS*.EExtended strand (participates in β ladder)trans-158.6137.4-174.3-168.3174.2179.5179.30111.1V135 L143R133-V135 HydrophobicContact CG-CG2 4.25Å; R133-L143 HydrophobicContact CB-CB 4.15Å; R133-L143 HydrophobicContact CB-CD2 4.46Å; R133-L143 PolarHBondContact N-O 3.1Å; R133-L143 VanDerWaalsContact N-O 3.13Å; R133-L143 PolarHBondContact O-N 2.72Å
134I97.5Very high96.3Very high54 Ų5461.1 Ų61.128%0.27726%0.264SS..EExtended strand (participates in β ladder)trans-113.5130.4166.3-53.7-61.5000108Y94 L95 L98 F131Y94-I134 HydrophobicContact CD1-CD1 3.98Å; Y94-I134 HydrophobicContact CE1-CD1 3.76Å; Y94-I134 HydrophobicContact CE1-CG1 4.18Å; L95-I134 HydrophobicContact CD2-CD1 4.09Å; L95-I134 HydrophobicContact CD2-CG2 4.13Å; L98-I134 HydrophobicContact CD1-CD1 4.44Å; L98-I134 HydrophobicContact CD1-CG1 4.19Å; L98-I134 HydrophobicContact CD1-CG2 4.01Å; F131-I134 HydrophobicContact CB-CD1 4.48Å; F131-I134 HydrophobicContact CD1-CD1 3.34Å; F131-I134 HydrophobicContact CD1-CG1 4.49Å; F131-I134 HydrophobicContact CE1-CD1 3.8Å; F131-I134 HydrophobicContact CG-CD1 4.11Å
135V95.9Very high96.3Very high45 Ų4559.1 Ų59.127%0.27326%0.257SS..EExtended strand (participates in β ladder)trans-112.6120.3174.3-176.80000107.4R133 I140 M141R133-V135 HydrophobicContact CG-CG2 4.25Å; V135-I140 CarbonylContact O-C 3.59Å; V135-I140 VanDerWaalsContact O-CA 3.26Å; V135-I140 WeakPolarHBondContact O-CA 3.49Å; V135-M141 HydrophobicContact CB-CB 4.32Å; V135-M141 PolarHBondContact N-O 2.95Å; V135-M141 PolarHBondContact O-N 2.86Å
136N89.6Confident96.3Very high116 Ų11659.3 Ų59.362%0.6226%0.259SS*.EExtended strand (participates in β ladder)trans-127.473.7177.1-167.912.2000109.6
137R85.5Confident96.3Very high226 Ų22661.1 Ų61.185%0.85327%0.266SS*.SBendtrans-128.7-124.7177.2-69.3-171.8176.4-177.5-0.8109.6L139R137-L139 VanDerWaalsContact C-N 3.33Å
138R84.9Confident96.3Very high266 Ų26661.1 Ų61.1100%1.00427%0.266SS*.SBendtrans-66.8-34.8176.2-70.5-173.7179.4-172-0.3112.7
139L90Very high96.3Very high62 Ų6257.7 Ų57.733%0.32525%0.254SS..SBendtrans-118.7127.9172.5176.961.7000107.6R137 M141 F166R137-L139 VanDerWaalsContact C-N 3.33Å; L139-M141 HydrophobicContact CD2-CE 3.48Å; L139-M141 VanDerWaalsContact CD2-CE 3.48Å; L139-M141 HydrophobicContact CG-CE 4.31Å; L139-F166 HydrophobicContact CD1-CD1 4.06Å; L139-F166 HydrophobicContact CD1-CE1 3.55Å; L139-F166 HydrophobicContact CD1-CE2 4.32Å; L139-F166 HydrophobicContact CD1-CZ 3.69Å
140I96.7Very high96.3Very high27 Ų2758.4 Ų58.414%0.13826%0.259CS..EExtended strand (participates in β ladder)trans-85.1123.4172.1-56.9-177.6000107.2L95 V135 G164 L165L95-I140 HydrophobicContact CB-CG2 4.44Å; L95-I140 HydrophobicContact CD1-CG2 4.49Å; L95-I140 HydrophobicContact CD2-CG2 4.16Å; V135-I140 CarbonylContact O-C 3.59Å; V135-I140 VanDerWaalsContact O-CA 3.26Å; V135-I140 WeakPolarHBondContact O-CA 3.49Å; I140-G164 CarbonylContact O-C 3.58Å; I140-G164 WeakPolarHBondContact O-CA 3.42Å; I140-L165 HydrophobicContact CB-CB 4.1Å; I140-L165 HydrophobicContact CB-CG 4.41Å; I140-L165 HydrophobicContact CG2-CB 4.35Å; I140-L165 HydrophobicContact CG2-CD1 4.07Å; I140-L165 HydrophobicContact CG2-CG 4.11Å; I140-L165 PolarHBondContact O-N 3.45Å
141M98.1Very high96.3Very high48 Ų4862.1 Ų62.124%0.23628%0.279CS..EExtended strand (participates in β ladder)trans-146139.6-177-172.4-171-58.900111.7L107 V135 L139 V163L107-M141 HydrophobicContact CD1-CE 3.57Å; L107-M141 HydrophobicContact CD1-CG 4.16Å; L107-M141 HydrophobicContact CD1-SD 4.12Å; V135-M141 HydrophobicContact CB-CB 4.32Å; V135-M141 PolarHBondContact N-O 2.95Å; V135-M141 PolarHBondContact O-N 2.86Å; L139-M141 HydrophobicContact CD2-CE 3.48Å; L139-M141 VanDerWaalsContact CD2-CE 3.48Å; L139-M141 HydrophobicContact CG-CE 4.31Å; M141-V163 CarbonylContact C-O 3.29Å; M141-V163 VanDerWaalsContact CA-O 3.27Å; M141-V163 WeakPolarHBondContact CA-O 3.37Å; M141-V163 WeakPolarHBondContact CG-O 3.41Å
142G98.6Very high96.3Very high0 Ų065.2 Ų65.20%031%0.311CS..EExtended strand (participates in β ladder)trans-108137169.300000110.7K162 V163G142-K162 WeakPolarHBondContact O-CA 3.44Å; G142-V163 PolarHBondContact N-O 3.32Å; G142-V163 PolarHBondContact O-N 2.98Å; G142-V163 VanDerWaalsContact O-N 3.14Å
143L98.6Very high96.3Very high38 Ų3870.5 Ų70.520%0.19933%0.33CS..EExtended strand (participates in β ladder)trans-119.5125.6168.7-172.876.7000108.2K132 R133 D160 L161 K162K132-L143 HydrophobicContact CB-CD2 4.09Å; K132-L143 HydrophobicContact CB-CG 4.26Å; K132-L143 HydrophobicContact CD-CD2 4.25Å; K132-L143 HydrophobicContact CD-CG 4.4Å; K132-L143 PolarHBondContact N-O 2.89Å; R133-L143 HydrophobicContact CB-CB 4.15Å; R133-L143 HydrophobicContact CB-CD2 4.46Å; R133-L143 PolarHBondContact N-O 3.1Å; R133-L143 VanDerWaalsContact N-O 3.13Å; R133-L143 PolarHBondContact O-N 2.72Å; L143-D160 HydrophobicContact CD1-CB 3.99Å; L143-L161 VanDerWaalsContact CA-O 3.31Å; L143-L161 WeakPolarHBondContact CA-O 3.45Å; L143-K162 HydrophobicContact CD1-CD 4.07Å; L143-K162 VanDerWaalsContact CD1-CE 3.49Å; L143-K162 HydrophobicContact CD1-CG 3.37Å
144A98.9Very high96.3Very high0 Ų066.2 Ų66.20%032%0.319CS..EExtended strand (participates in β ladder)trans-146.4159.3-177.300000112.7V91 I129 H130 F131 D160 L161V91-A144 HydrophobicContact CG2-CB 3.89Å; I129-A144 HydrophobicContact CG2-CB 3.56Å; H130-A144 WeakPolarHBondContact O-CA 3.12Å; H130-A144 WeakPolarHBondContact O-CB 3.5Å; F131-A144 HydrophobicContact CD1-CB 3.99Å; F131-A144 HydrophobicContact CE1-CB 4.26Å; F131-A144 HydrophobicContact CG-CB 4.27Å; A144-D160 CarbonylContact O-C 3.55Å; A144-D160 PolarHBondContact O-N 2.65Å; A144-L161 PolarHBondContact N-O 2.81Å; A144-L161 WeakPolarHBondContact O-CB 3.46Å; A144-L161 PolarHBondContact O-N 2.92Å
145D98.9Very high96.4Very high32 Ų3263.7 Ų63.717%0.17131%0.306CS..EExtended strand (participates in β ladder)trans-99.1149.7160.3-70.4-9.2000109.5F50 I129 H130 K132 A158 S159 D160F50-D145 HydrophobicContact CE2-CB 4.29Å; F50-D145 WeakPolarHBondContact CZ-OD2 3.35Å; I129-D145 WeakPolarHBondContact CA-O 3.31Å; H130-D145 PolarHBondContact N-O 2.89Å; H130-D145 PolarHBondContact O-N 3.01Å; K132-D145 WeakPolarHBondContact CE-OD1 3.46Å; K132-D145 WeakPolarHBondContact CE-OD2 3.4Å; K132-D145 IonicContact NZ-OD1 2.69Å; K132-D145 PolarHBondContact NZ-OD1 3.15Å; K132-D145 IonicContact NZ-OD2 2.72Å; K132-D145 PolarHBondContact NZ-OD2 2.84Å; D145-A158 CarbonylContact C-O 3.48Å; D145-A158 WeakPolarHBondContact CA-O 3.03Å; D145-S159 VanDerWaalsContact OD1-CA 3.24Å; D145-S159 WeakPolarHBondContact OD1-CA 3.37Å; D145-D160 PolarHBondContact OD1-N 3.01Å
146G98.9Very high96.5Very high3 Ų361.8 Ų61.83%0.03129%0.294CS..EExtended strand (participates in β ladder)trans-134.7144.8-176.600000112.8M87 R128 T157 A158M87-G146 VanDerWaalsContact SD-CA 3.54Å; R128-G146 CarbonylContact O-C 3.35Å; R128-G146 VanDerWaalsContact O-CA 3.29Å; R128-G146 WeakPolarHBondContact O-CA 3.38Å; G146-T157 CarbonylContact O-C 3.58Å; G146-T157 WeakPolarHBondContact O-CA 3.28Å; G146-A158 PolarHBondContact N-O 3.27Å; G146-A158 PolarHBondContact O-N 3.33Å
147E98.9Very high97Very high50 Ų5058.5 Ų58.523%0.23428%0.278CS..EExtended strand (participates in β ladder)trans-123.4141.9174.5-59.8178.9158.300109.4Y127 R128 H130 L149 L154 Y156Y127-E147 WeakPolarHBondContact CA-O 3.3Å; R128-E147 HydrophobicContact CB-CB 4.27Å; R128-E147 PolarHBondContact N-O 3.26Å; R128-E147 PolarHBondContact O-N 2.77Å; H130-E147 IonicContact NE2-OE2 2.98Å; E147-L149 HydrophobicContact CB-CD1 4.13Å; E147-L154 HydrophobicContact CB-CD1 3.71Å; E147-L154 HydrophobicContact CG-CD1 4.09Å; E147-Y156 WeakPolarHBondContact CA-O 3.47Å
148V98.9Very high97.6Very high0 Ų048 Ų480%024%0.239CC..EExtended strand (participates in β ladder)trans-121124.8168.7-172.30000108.7M87 V125 T126 Y127 I155 Y156M87-V148 HydrophobicContact CE-CG2 3.88Å; M87-V148 HydrophobicContact CG-CG2 4.08Å; M87-V148 HydrophobicContact SD-CG2 3.71Å; V125-V148 HydrophobicContact CG1-CG1 3.5Å; T126-V148 WeakPolarHBondContact O-CA 3.45Å; Y127-V148 HydrophobicContact CD1-CB 4.47Å; Y127-V148 HydrophobicContact CD1-CG1 4.04Å; Y127-V148 HydrophobicContact CD1-CG2 3.87Å; Y127-V148 HydrophobicContact CE1-CG1 3.91Å; Y127-V148 HydrophobicContact CE1-CG2 4.24Å; V148-I155 HydrophobicContact CB-CG1 4.5Å; V148-I155 HydrophobicContact CG1-CD1 4.46Å; V148-I155 HydrophobicContact CG1-CG1 4.39Å; V148-I155 WeakPolarHBondContact O-CG1 3.16Å; V148-I155 PolarHBondContact O-N 2.86Å; V148-Y156 HydrophobicContact CB-CD2 3.42Å; V148-Y156 VanDerWaalsContact CB-CD2 3.42Å; V148-Y156 HydrophobicContact CB-CE2 4.27Å; V148-Y156 HydrophobicContact CB-CG 3.87Å; V148-Y156 HydrophobicContact CG1-CD2 3.66Å; V148-Y156 HydrophobicContact CG1-CE2 4.01Å; V148-Y156 HydrophobicContact CG1-CG 4.46Å; V148-Y156 HydrophobicContact CG2-CD2 3.64Å; V148-Y156 HydrophobicContact CG2-CG 4.24Å; V148-Y156 PolarHBondContact N-O 2.69Å; V148-Y156 PolarHBondContact O-N 3.35Å; V148-Y156 VanDerWaalsContact O-N 3.1Å
149L98.9Very high98.3Very high12 Ų1236.9 Ų36.96%0.06320%0.202CC..EExtended strand (participates in β ladder)trans-114.7145.3177.8-55.788000109.4V125 T126 R128 E147 R153 L154V125-L149 CarbonylContact C-O 3.59Å; V125-L149 VanDerWaalsContact CA-O 3.25Å; V125-L149 WeakPolarHBondContact CA-O 3.25Å; T126-L149 PolarHBondContact N-O 2.87Å; T126-L149 PolarHBondContact O-N 3.4Å; R128-L149 HydrophobicContact CG-CD1 4.09Å; E147-L149 HydrophobicContact CB-CD1 4.13Å; L149-R153 CarbonylContact C-O 3.53Å; L149-R153 WeakPolarHBondContact CA-O 3.41Å; L149-L154 HydrophobicContact CG-CB 4.5Å; L149-L154 HydrophobicContact CG-CD1 4.27Å
150V98.9Very high98.7Very high15 Ų1536.6 Ų36.69%0.09120%0.201CC..EExtended strand (participates in β ladder)trans-120.3124.7168.565.70000108.8V118 A122 K124 V125 G152 R153 I155V118-V150 HydrophobicContact CB-CG2 4.39Å; V118-V150 HydrophobicContact CG1-CG2 4.03Å; V118-V150 HydrophobicContact CG2-CB 4.12Å; V118-V150 HydrophobicContact CG2-CG2 4.12Å; A122-V150 HydrophobicContact CB-CG2 3.56Å; K124-V150 WeakPolarHBondContact O-CA 3.5Å; V125-V150 HydrophobicContact CG2-CG2 4.34Å; V150-G152 PolarHBondContact O-N 2.94Å; V150-R153 PolarHBondContact N-O 2.96Å; V150-R153 WeakPolarHBondContact O-CB 3.48Å; V150-R153 PolarHBondContact O-N 3.25Å; V150-I155 HydrophobicContact CB-CD1 3.95Å; V150-I155 HydrophobicContact CG1-CD1 3.83Å; V150-I155 HydrophobicContact CG1-CG1 4.36Å; V150-I155 HydrophobicContact CG1-CG2 3.69Å
151D98.8Very high98.8Very high90 Ų9035.3 Ų35.348%0.48120%0.195SC..THydrogen-bonded Turntrans47.140.6-178.6-59.3-30.7000112.8A122 K123 K124 R153A122-D151 VanDerWaalsContact CA-OD2 3.28Å; A122-D151 WeakPolarHBondContact CA-OD2 3.38Å; A122-D151 WeakPolarHBondContact CB-OD2 3.2Å; K123-D151 WeakPolarHBondContact CA-OD1 3Å; K123-D151 WeakPolarHBondContact CB-OD1 3.43Å; K123-D151 PolarHBondContact N-OD1 3.12Å; K123-D151 PolarHBondContact N-OD2 3.31Å; K123-D151 VanDerWaalsContact N-OD2 3.15Å; K124-D151 PolarHBondContact N-OD1 2.92Å; K124-D151 PolarHBondContact O-N 3Å; D151-R153 PolarHBondContact O-N 2.91Å
152G98.6Very high98.8Very high66 Ų6637 Ų3768%0.6820%0.2SC*.THydrogen-bonded Turntrans85.1-5.7179.800000116V150V150-G152 PolarHBondContact O-N 2.94Å
153R98.8Very high98.8Very high167 Ų16737.2 Ų37.263%0.6320%0.202SC*.EExtended strand (participates in β ladder)trans-96.1124.4177.4179.2-179.5171.9-178.7-2111.3L149 V150 D151 I155L149-R153 CarbonylContact C-O 3.53Å; L149-R153 WeakPolarHBondContact CA-O 3.41Å; V150-R153 PolarHBondContact N-O 2.96Å; V150-R153 WeakPolarHBondContact O-CB 3.48Å; V150-R153 PolarHBondContact O-N 3.25Å; D151-R153 PolarHBondContact O-N 2.91Å; R153-I155 HydrophobicContact CG-CG2 4.44Å; R153-I155 PolarHBondContact O-N 2.9Å
154L98.8Very high98.8Very high73 Ų7335.4 Ų35.438%0.38219%0.192SC..EExtended strand (participates in β ladder)trans-62.1127.3171-176.765.6000110.9E147 L149 Y156 T157E147-L154 HydrophobicContact CB-CD1 3.71Å; E147-L154 HydrophobicContact CG-CD1 4.09Å; L149-L154 HydrophobicContact CG-CB 4.5Å; L149-L154 HydrophobicContact CG-CD1 4.27Å; L154-Y156 WeakPolarHBondContact CD1-O 3.46Å; L154-T157 HydrophobicContact CD1-CG2 4.21Å; L154-T157 HydrophobicContact CD2-CG2 4.01Å; L154-T157 HydrophobicContact CG-CG2 4.36Å
155I98.8Very high98.7Very high1 Ų135.7 Ų35.71%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-125.2-36179.855.7170000112.7T115 V118 V148 V150 R153T115-I155 PolarHBondContact N-O 2.82Å; T115-I155 PolarHBondContact OG1-O 3.11Å; V118-I155 HydrophobicContact CG2-CD1 3.5Å; V148-I155 HydrophobicContact CB-CG1 4.5Å; V148-I155 HydrophobicContact CG1-CD1 4.46Å; V148-I155 HydrophobicContact CG1-CG1 4.39Å; V148-I155 WeakPolarHBondContact O-CG1 3.16Å; V148-I155 PolarHBondContact O-N 2.86Å; V150-I155 HydrophobicContact CB-CD1 3.95Å; V150-I155 HydrophobicContact CG1-CD1 3.83Å; V150-I155 HydrophobicContact CG1-CG1 4.36Å; V150-I155 HydrophobicContact CG1-CG2 3.69Å; R153-I155 HydrophobicContact CG-CG2 4.44Å; R153-I155 PolarHBondContact O-N 2.9Å
156Y98.8Very high98.6Very high6 Ų636 Ų362%0.02419%0.194CC..EExtended strand (participates in β ladder)trans-123.3145.7178.5-40.4-35.1000111.3K113 F114 G116 E147 V148 L154K113-Y156 VanDerWaalsContact O-CA 3.28Å; K113-Y156 WeakPolarHBondContact O-CA 3.24Å; F114-Y156 HydrophobicContact CB-CD1 4.11Å; F114-Y156 HydrophobicContact CB-CE1 4.31Å; F114-Y156 AromaticContact CD1-CD1 3.45Å; F114-Y156 HydrophobicContact CD1-CD1 3.45Å; F114-Y156 VanDerWaalsContact CD1-CD1 3.45Å; F114-Y156 HydrophobicContact CD1-CD2 4.37Å; F114-Y156 AromaticContact CD1-CE1 3.98Å; F114-Y156 HydrophobicContact CD1-CE1 3.98Å; F114-Y156 AromaticContact CD1-CG 3.71Å; F114-Y156 HydrophobicContact CD1-CG 3.71Å; F114-Y156 HydrophobicContact CE1-CD1 4.3Å; F114-Y156 HydrophobicContact CE1-CD2 4.48Å; F114-Y156 HydrophobicContact CE1-CG 4.17Å; F114-Y156 HydrophobicContact CG-CD1 4.19Å; F114-Y156 HydrophobicContact CG-CE1 4.46Å; G116-Y156 WeakPolarHBondContact O-CE1 3.48Å; E147-Y156 WeakPolarHBondContact CA-O 3.47Å; V148-Y156 HydrophobicContact CB-CD2 3.42Å; V148-Y156 VanDerWaalsContact CB-CD2 3.42Å; V148-Y156 HydrophobicContact CB-CE2 4.27Å; V148-Y156 HydrophobicContact CB-CG 3.87Å; V148-Y156 HydrophobicContact CG1-CD2 3.66Å; V148-Y156 HydrophobicContact CG1-CE2 4.01Å; V148-Y156 HydrophobicContact CG1-CG 4.46Å; V148-Y156 HydrophobicContact CG2-CD2 3.64Å; V148-Y156 HydrophobicContact CG2-CG 4.24Å; V148-Y156 PolarHBondContact N-O 2.69Å; V148-Y156 PolarHBondContact O-N 3.35Å; V148-Y156 VanDerWaalsContact O-N 3.1Å; L154-Y156 WeakPolarHBondContact CD1-O 3.46Å
157T98.9Very high98.3Very high47 Ų4743.5 Ų43.529%0.28823%0.228SC..EExtended strand (participates in β ladder)trans-132.3139167.5600000109.3V112 K113 G146 L154V112-T157 WeakPolarHBondContact CA-O 3.48Å; K113-T157 PolarHBondContact N-O 3.32Å; K113-T157 PolarHBondContact O-N 2.95Å; K113-T157 VanDerWaalsContact O-N 3.11Å; G146-T157 CarbonylContact O-C 3.58Å; G146-T157 WeakPolarHBondContact O-CA 3.28Å; L154-T157 HydrophobicContact CD1-CG2 4.21Å; L154-T157 HydrophobicContact CD2-CG2 4.01Å; L154-T157 HydrophobicContact CG-CG2 4.36Å
158A98.9Very high98Very high4 Ų446.3 Ų46.33%0.03325%0.245CC..EExtended strand (participates in β ladder)trans-129.3126.6173.100000109.7L84 M87 V109 E111 V112 D145 G146 L161L84-A158 HydrophobicContact CD1-CB 4.06Å; M87-A158 HydrophobicContact CE-CB 3.54Å; M87-A158 HydrophobicContact SD-CB 4.22Å; V109-A158 HydrophobicContact CG2-CB 3.93Å; E111-A158 CarbonylContact O-C 3.57Å; E111-A158 WeakPolarHBondContact O-CA 3.27Å; V112-A158 HydrophobicContact CG2-CB 4.32Å; D145-A158 CarbonylContact C-O 3.48Å; D145-A158 WeakPolarHBondContact CA-O 3.03Å; G146-A158 PolarHBondContact N-O 3.27Å; G146-A158 PolarHBondContact O-N 3.33Å; A158-L161 HydrophobicContact CB-CD1 4.1Å; A158-L161 HydrophobicContact CB-CD2 3.88Å; A158-L161 HydrophobicContact CB-CG 3.92Å
159S98.8Very high97.6Very high33 Ų3347.9 Ų47.923%0.23125%0.254CS..EExtended strand (participates in β ladder)trans-98.7145.6172.458.70000111.3V109 G110 E111 D145 L161V109-S159 VanDerWaalsContact CG2-O 3.26Å; V109-S159 WeakPolarHBondContact CG2-O 3.29Å; G110-S159 VanDerWaalsContact CA-O 3.23Å; G110-S159 WeakPolarHBondContact CA-O 3.26Å; G110-S159 PolarHBondContact N-O 3.02Å; E111-S159 WeakPolarHBondContact CB-OG 3.23Å; E111-S159 PolarHBondContact N-OG 2.97Å; E111-S159 PolarHBondContact O-N 2.92Å; E111-S159 PolarHBondContact O-OG 3.15Å; D145-S159 VanDerWaalsContact OD1-CA 3.24Å; D145-S159 WeakPolarHBondContact OD1-CA 3.37Å; S159-L161 VanDerWaalsContact C-N 3.32Å; S159-L161 PolarHBondContact O-N 3.01Å
160D98.5Very high97.2Very high57 Ų5751.7 Ų51.731%0.30528%0.282SS..EExtended strand (participates in β ladder)trans54.143173.2-63.5-26.2000114.1K132 L143 A144 D145 K162K132-D160 WeakPolarHBondContact CD-OD1 3.41Å; K132-D160 IonicContact NZ-OD1 2.65Å; K132-D160 PolarHBondContact NZ-OD1 3.41Å; L143-D160 HydrophobicContact CD1-CB 3.99Å; A144-D160 CarbonylContact O-C 3.55Å; A144-D160 PolarHBondContact O-N 2.65Å; D145-D160 PolarHBondContact OD1-N 3.01Å; D160-K162 PolarHBondContact O-N 3.4Å
161L98.9Very high96.4Very high0 Ų055.8 Ų55.80%032%0.317CS..EExtended strand (participates in β ladder)trans-55.2127.5165.3-66.9159.3000108.8L84 M87 W88 V91 V109 I129 L143 A144 A158 S159L84-L161 HydrophobicContact CD1-CD2 3.83Å; M87-L161 HydrophobicContact CB-CD1 3.69Å; M87-L161 HydrophobicContact CB-CD2 4.29Å; M87-L161 HydrophobicContact SD-CD1 4.25Å; W88-L161 HydrophobicContact CD2-CD2 4.37Å; W88-L161 HydrophobicContact CG-CD2 4.29Å; V91-L161 HydrophobicContact CG2-CB 4.39Å; V109-L161 HydrophobicContact CB-CD2 4.18Å; V109-L161 HydrophobicContact CG2-CD2 3.75Å; V109-L161 HydrophobicContact CG2-CG 4.18Å; I129-L161 HydrophobicContact CD1-CD1 4.49Å; L143-L161 VanDerWaalsContact CA-O 3.31Å; L143-L161 WeakPolarHBondContact CA-O 3.45Å; A144-L161 PolarHBondContact N-O 2.81Å; A144-L161 WeakPolarHBondContact O-CB 3.46Å; A144-L161 PolarHBondContact O-N 2.92Å; A158-L161 HydrophobicContact CB-CD1 4.1Å; A158-L161 HydrophobicContact CB-CD2 3.88Å; A158-L161 HydrophobicContact CB-CG 3.92Å; S159-L161 VanDerWaalsContact C-N 3.32Å; S159-L161 PolarHBondContact O-N 3.01Å
162K98.7Very high95.1Very high83 Ų8358.8 Ų58.836%0.36133%0.326SS..EExtended strand (participates in β ladder)trans-121.2128.8179.2-68.5167.5-168.9168.50110.7L107 G108 G142 L143 D160L107-K162 HydrophobicContact CB-CB 3.82Å; L107-K162 PolarHBondContact N-O 3.35Å; G108-K162 PolarHBondContact O-N 3.12Å; G142-K162 WeakPolarHBondContact O-CA 3.44Å; L143-K162 HydrophobicContact CD1-CD 4.07Å; L143-K162 VanDerWaalsContact CD1-CE 3.49Å; L143-K162 HydrophobicContact CD1-CG 3.37Å; D160-K162 PolarHBondContact O-N 3.4Å
163V98.8Very high94.9Very high4 Ų458.4 Ų58.42%0.02431%0.308CS..EExtended strand (participates in β ladder)trans-134.4136.3170.8-177.60000108.8W88 V91 L95 R105 M141 G142W88-V163 HydrophobicContact CB-CG2 4.04Å; W88-V163 HydrophobicContact CG-CG2 4.21Å; W88-V163 WeakPolarHBondContact O-CG2 3.47Å; V91-V163 HydrophobicContact CB-CB 4.21Å; V91-V163 HydrophobicContact CB-CG2 3.7Å; V91-V163 HydrophobicContact CG1-CB 3.69Å; V91-V163 HydrophobicContact CG1-CG2 3.65Å; L95-V163 WeakPolarHBondContact CD1-O 3.22Å; R105-V163 WeakPolarHBondContact O-CA 3.44Å; R105-V163 WeakPolarHBondContact O-CG1 3.28Å; M141-V163 CarbonylContact C-O 3.29Å; M141-V163 VanDerWaalsContact CA-O 3.27Å; M141-V163 WeakPolarHBondContact CA-O 3.37Å; M141-V163 WeakPolarHBondContact CG-O 3.41Å; G142-V163 PolarHBondContact N-O 3.32Å; G142-V163 PolarHBondContact O-N 2.98Å; G142-V163 VanDerWaalsContact O-N 3.14Å
164G97.9Very high94.7Very high0 Ų052.7 Ų52.70%029%0.291CS..EExtended strand (participates in β ladder)trans-114.6152.9173.200000112.2G104 R105 I140G104-G164 WeakPolarHBondContact CA-O 3.32Å; R105-G164 PolarHBondContact N-O 3.39Å; R105-G164 PolarHBondContact O-N 3.4Å; I140-G164 CarbonylContact O-C 3.58Å; I140-G164 WeakPolarHBondContact O-CA 3.42Å
165L97.7Very high94.5Very high7 Ų751.6 Ų51.64%0.03729%0.286CS..EExtended strand (participates in β ladder)trans-104.1131.9167.1-52.4-172.5000110.1P27 L95 G100 E101 K103 I140P27-L165 HydrophobicContact CB-CD2 3.81Å; P27-L165 HydrophobicContact CG-CD1 4.15Å; P27-L165 HydrophobicContact CG-CD2 4.06Å; L95-L165 HydrophobicContact CB-CD1 3.75Å; L95-L165 HydrophobicContact CB-CD2 4.24Å; L95-L165 HydrophobicContact CB-CG 3.94Å; L95-L165 HydrophobicContact CD1-CD2 4.21Å; L95-L165 HydrophobicContact CD1-CG 4.03Å; G100-L165 WeakPolarHBondContact O-CD1 3.2Å; E101-L165 WeakPolarHBondContact O-CB 3.49Å; K103-L165 WeakPolarHBondContact O-CA 3.39Å; I140-L165 HydrophobicContact CB-CB 4.1Å; I140-L165 HydrophobicContact CB-CG 4.41Å; I140-L165 HydrophobicContact CG2-CB 4.35Å; I140-L165 HydrophobicContact CG2-CD1 4.07Å; I140-L165 HydrophobicContact CG2-CG 4.11Å; I140-L165 PolarHBondContact O-N 3.45Å
166F96.2Very high94.2Very high39 Ų3954.5 Ų54.517%0.17130%0.303CS..EExtended strand (participates in β ladder)trans-126.3124.3-175.1-62.9-94.7000110.5G102 K103 R105 L107 L139 D168 T169 F172G102-F166 CarbonylContact C-O 3.32Å; G102-F166 WeakPolarHBondContact CA-O 3.17Å; K103-F166 PolarHBondContact N-O 2.95Å; K103-F166 PolarHBondContact O-N 2.92Å; R105-F166 HydrophobicContact CB-CD2 4.02Å; R105-F166 HydrophobicContact CB-CE2 3.89Å; R105-F166 HydrophobicContact CG-CD2 4.03Å; R105-F166 HydrophobicContact CG-CE2 4.34Å; L107-F166 HydrophobicContact CD2-CE2 3.96Å; L107-F166 HydrophobicContact CD2-CZ 3.91Å; L139-F166 HydrophobicContact CD1-CD1 4.06Å; L139-F166 HydrophobicContact CD1-CE1 3.55Å; L139-F166 HydrophobicContact CD1-CE2 4.32Å; L139-F166 HydrophobicContact CD1-CZ 3.69Å; F166-D168 VanDerWaalsContact C-N 3.34Å; F166-T169 HydrophobicContact CB-CG2 3.94Å; F166-F172 HydrophobicContact CD1-CD2 4.46Å; F166-F172 HydrophobicContact CE1-CD2 4.12Å; F166-F172 HydrophobicContact CE1-CE2 4.12Å; F166-F172 HydrophobicContact CE2-CD2 4.26Å; F166-F172 AromaticContact CE2-CE2 3.82Å; F166-F172 HydrophobicContact CE2-CE2 3.82Å; F166-F172 HydrophobicContact CZ-CD2 4.02Å; F166-F172 AromaticContact CZ-CE2 3.59Å; F166-F172 HydrophobicContact CZ-CE2 3.59Å
167Q92.6Very high93.9Very high159 Ų15957.6 Ų57.674%0.74332%0.32SS*.SBendtrans-69.4-35.9175.5-66.6-174-6.100111.6
168D92Very high93.6Very high110 Ų11058.3 Ų58.359%0.58832%0.323SS*.  trans-123.6128.6170.9-173.32.1000109.6F166 S170F166-D168 VanDerWaalsContact C-N 3.34Å; D168-S170 WeakPolarHBondContact OD1-CB 3.25Å; D168-S170 PolarHBondContact OD1-N 3.02Å; D168-S170 PolarHBondContact OD1-OG 3.39Å; D168-S170 PolarHBondContact OD2-OG 2.83Å
169T92Very high93.2Very high32 Ų3262.1 Ų62.120%0.19634%0.343CS..  trans-106.37.9179.657.90000112.6K103 F166 A171 F172K103-T169 HydrophobicContact CB-CG2 3.95Å; K103-T169 HydrophobicContact CD-CG2 4.09Å; F166-T169 HydrophobicContact CB-CG2 3.94Å; T169-A171 VanDerWaalsContact C-N 3.28Å; T169-A171 PolarHBondContact O-N 3.03Å; T169-F172 PolarHBondContact O-N 2.84Å
170S90.7Very high92.8Very high92 Ų9264.4 Ų64.464%0.64335%0.352SS*.THydrogen-bonded Turntrans-67-27.4-178.765.40000113.6D168D168-S170 WeakPolarHBondContact OD1-CB 3.25Å; D168-S170 PolarHBondContact OD1-N 3.02Å; D168-S170 PolarHBondContact OD1-OG 3.39Å; D168-S170 PolarHBondContact OD2-OG 2.83Å
171A81.6Confident92.3Very high101 Ų10165 Ų6584%0.83536%0.356SS*.THydrogen-bonded Turntrans-95.25.5-179.800000113.8T169T169-A171 VanDerWaalsContact C-N 3.28Å; T169-A171 PolarHBondContact O-N 3.03Å
172F70.7Confident91.7Very high153 Ų15370.9 Ų70.967%0.67139%0.388SS*.  trans-850179.5-152.8-84.2000111.3R105 L107 F166 T169R105-F172 HydrophobicContact CB-CE1 4.47Å; R105-F172 HydrophobicContact CB-CE2 4.14Å; R105-F172 HydrophobicContact CB-CZ 4.04Å; R105-F172 HydrophobicContact CG-CD2 4.43Å; R105-F172 HydrophobicContact CG-CE2 4.4Å; R105-F172 HydrophobicContact CG-CZ 4.48Å; L107-F172 HydrophobicContact CD2-CE2 3.65Å; L107-F172 HydrophobicContact CD2-CZ 3.57Å; F166-F172 HydrophobicContact CD1-CD2 4.46Å; F166-F172 HydrophobicContact CE1-CD2 4.12Å; F166-F172 HydrophobicContact CE1-CE2 4.12Å; F166-F172 HydrophobicContact CE2-CD2 4.26Å; F166-F172 AromaticContact CE2-CE2 3.82Å; F166-F172 HydrophobicContact CE2-CE2 3.82Å; F166-F172 HydrophobicContact CZ-CD2 4.02Å; F166-F172 AromaticContact CZ-CE2 3.59Å; F166-F172 HydrophobicContact CZ-CE2 3.59Å; T169-F172 PolarHBondContact O-N 2.84Å

Retrieved 172 of 172 residues in 97.2 ms (Link to these results)

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