G4V7P2_SCHMA Loading...

DUF3421 domain-containing protein

AlphaFold DB , UniProt , Accession G4V7P2, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 156 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
1M68.2Low81.2Confident111 Ų11190.4 Ų90.455%0.54749%0.493SS..  0146.30-73.5179.9-7200107.5I8 Q9 C11 L154M1-I8 HydrophobicContact CB-CG2 3.91Å; M1-I8 HydrophobicContact CG-CG2 4.07Å; M1-I8 HydrophobicContact SD-CG2 3.86Å; M1-Q9 VanDerWaalsContact CA-O 3.3Å; M1-Q9 WeakPolarHBondContact CA-O 3.04Å; M1-C11 PolarHBondContact N-SG 3.36Å; M1-L154 HydrophobicContact CG-CD1 4.48Å
2A73.1Confident82.4Confident36 Ų3684.8 Ų84.830%0.29846%0.463SS..EExtended strand (participates in β ladder)trans-123.8135.717500000109.9Q9A2-Q9 PolarHBondContact N-O 2.62Å; A2-Q9 VanDerWaalsContact N-O 3.13Å; A2-Q9 PolarHBondContact O-N 3.17Å
3R73.6Confident83.5Confident205 Ų20581.6 Ų81.677%0.77445%0.45SS*.EExtended strand (participates in β ladder)trans-82.7126.7174.2-169-177.4-177.7-153.62.4109.3G5 G7R3-G5 PolarHBondContact NE-O 3.21Å; R3-G7 WeakPolarHBondContact CA-O 3.36Å; R3-G7 WeakPolarHBondContact CG-O 3.38Å
4I75.3Confident84.6Confident85 Ų8579.1 Ų79.144%0.43643%0.431SS..EExtended strand (participates in β ladder)trans-125.8111.2176.4-57.7178.8000108.1K6 G7 Q9 L78I4-K6 PolarHBondContact O-N 3.26Å; I4-K6 VanDerWaalsContact O-N 3.16Å; I4-G7 PolarHBondContact N-O 3.48Å; I4-G7 PolarHBondContact O-N 2.87Å; I4-Q9 HydrophobicContact CD1-CB 4.12Å; I4-L78 HydrophobicContact CD1-CD1 3.73Å
5G83.1Confident85.5Confident65 Ų6577.7 Ų77.767%0.6742%0.422SS*.THydrogen-bonded Turntrans56-119.7-170.700000111.3R3R3-G5 PolarHBondContact NE-O 3.21Å
6K87Confident86.3Confident209 Ų20979.8 Ų79.891%0.90943%0.428SS*.THydrogen-bonded Turntrans-90.3-10.1174.2-64-175.8-178.4179.30113.7I4I4-K6 PolarHBondContact O-N 3.26Å; I4-K6 VanDerWaalsContact O-N 3.16Å
7G85.9Confident87.1Confident38 Ų3877.7 Ų77.739%0.39242%0.415SS..EExtended strand (participates in β ladder)trans-93.8171-174.900000113.9R3 I4R3-G7 WeakPolarHBondContact CA-O 3.36Å; R3-G7 WeakPolarHBondContact CG-O 3.38Å; I4-G7 PolarHBondContact N-O 3.48Å; I4-G7 PolarHBondContact O-N 2.87Å
8I82.8Confident87.7Confident128 Ų12875.5 Ų75.566%0.65641%0.405SS*.EExtended strand (participates in β ladder)trans-120.7132.7172.8-60.8171.5000107.5M1M1-I8 HydrophobicContact CB-CG2 3.91Å; M1-I8 HydrophobicContact CG-CG2 4.07Å; M1-I8 HydrophobicContact SD-CG2 3.86Å
9Q84.2Confident88.3Confident31 Ų3176.4 Ų76.415%0.14541%0.409CS..EExtended strand (participates in β ladder)trans-98.3130.4170.1173.3168.528.300110.8M1 A2 I4 C11 T76 K77 L78M1-Q9 VanDerWaalsContact CA-O 3.3Å; M1-Q9 WeakPolarHBondContact CA-O 3.04Å; A2-Q9 PolarHBondContact N-O 2.62Å; A2-Q9 VanDerWaalsContact N-O 3.13Å; A2-Q9 PolarHBondContact O-N 3.17Å; I4-Q9 HydrophobicContact CD1-CB 4.12Å; Q9-C11 PolarHBondContact O-N 3.14Å; Q9-T76 PolarHBondContact NE2-O 3.06Å; Q9-K77 VanDerWaalsContact NE2-C 3.33Å; Q9-L78 VanDerWaalsContact CD-N 3.3Å
10S87.5Confident88.7Confident84 Ų8472.9 Ų72.959%0.58739%0.392SS*.  trans-71120.1156.5-1700000108.9L12S10-L12 PolarHBondContact OG-O 2.81Å
11C92.2Very high89.2Confident2 Ų277.2 Ų77.21%0.01440%0.403CS..  trans-107.3-3.4-175.3590000112.8M1 Q9 T76 K77 C85M1-C11 PolarHBondContact N-SG 3.36Å; Q9-C11 PolarHBondContact O-N 3.14Å; C11-T76 PolarHBondContact O-N 2.88Å; C11-K77 HydrophobicContact CB-CB 3.83Å; C11-K77 PolarHBondContact O-N 2.01Å; C11-C85 HydrophobicContact CB-CB 3.63Å; C11-C85 WeakPolarHBondContact CB-SG 3.13Å; C11-C85 WeakPolarHBondContact SG-CB 3.37Å; C11-C85 CovalentContact SG-SG 2.01Å; C11-C85 PolarHBondContact SG-SG 3.02Å
12L95.9Very high90.7Very high24 Ų2473.8 Ų73.813%0.12639%0.388CS..EExtended strand (participates in β ladder)trans-125.5141.2178.2-62.5-175.9000108.7S10 I27 L73 C74 Y86 V101 L154S10-L12 PolarHBondContact OG-O 2.81Å; L12-I27 HydrophobicContact CD2-CD1 3.6Å; L12-L73 HydrophobicContact CB-CD1 4.13Å; L12-L73 HydrophobicContact CD1-CD2 4.43Å; L12-C74 WeakPolarHBondContact CA-O 3.21Å; L12-Y86 HydrophobicContact CD2-CD1 3.99Å; L12-V101 HydrophobicContact CD1-CG1 4.38Å; L12-V101 HydrophobicContact CD1-CG2 4.05Å; L12-L154 HydrophobicContact CD1-CD2 3.61Å; L12-L154 HydrophobicContact CG-CD2 4.21Å
13S97Very high91.9Very high43 Ų4373.2 Ų73.230%0.30138%0.381SS..EExtended strand (participates in β ladder)trans-144.5148.8174.7-55.60000110.3C74 T76S13-C74 PolarHBondContact N-O 2.62Å; S13-C74 PolarHBondContact O-N 3.29Å; S13-T76 PolarHBondContact N-OG1 2.76Å; S13-T76 PolarHBondContact OG-OG1 3.21Å
14W98.6Very high92.9Very high46 Ų4669.9 Ų69.917%0.17439%0.389CS..EExtended strand (participates in β ladder)trans-94.9128.1173.5-66.896.4000108.6I35 R37 E71 V72 L73 I114W14-I35 HydrophobicContact CH2-CG2 3.86Å; W14-I35 HydrophobicContact CZ3-CG2 4.22Å; W14-R37 VanDerWaalsContact CD1-NH2 3.27Å; W14-R37 HydrophobicContact CD2-CG 4.09Å; W14-R37 HydrophobicContact CE3-CB 4.33Å; W14-R37 HydrophobicContact CE3-CG 3.62Å; W14-R37 VanDerWaalsContact CG-NE 3.32Å; W14-R37 HydrophobicContact CH2-CB 3.9Å; W14-R37 HydrophobicContact CH2-CG 3.99Å; W14-R37 HydrophobicContact CZ2-CG 4.43Å; W14-R37 HydrophobicContact CZ3-CB 3.76Å; W14-R37 HydrophobicContact CZ3-CG 3.57Å; W14-E71 HydrophobicContact CB-CB 4.21Å; W14-E71 HydrophobicContact CE3-CB 4.15Å; W14-V72 WeakPolarHBondContact CA-O 3.21Å; W14-L73 HydrophobicContact CD2-CB 4.27Å; W14-L73 HydrophobicContact CD2-CD1 3.79Å; W14-L73 VanDerWaalsContact CE2-CD1 3.46Å; W14-L73 HydrophobicContact CE3-CB 3.88Å; W14-L73 HydrophobicContact CE3-CD1 4.28Å; W14-L73 HydrophobicContact CG-CD1 4.24Å; W14-L73 HydrophobicContact CH2-CB 3.82Å; W14-L73 HydrophobicContact CH2-CD1 4.24Å; W14-L73 HydrophobicContact CH2-CG 4.42Å; W14-L73 HydrophobicContact CZ2-CB 4.19Å; W14-L73 HydrophobicContact CZ2-CD1 3.71Å; W14-L73 HydrophobicContact CZ2-CD2 4.41Å; W14-L73 HydrophobicContact CZ2-CG 4.33Å; W14-L73 HydrophobicContact CZ3-CB 3.64Å; W14-L73 HydrophobicContact CZ3-CD1 4.49Å; W14-I114 HydrophobicContact CH2-CD1 4.14Å; W14-I114 HydrophobicContact CZ2-CD1 4.04Å
15I98.6Very high93.9Very high58 Ų5868.6 Ų68.630%0.29738%0.383SS..EExtended strand (participates in β ladder)trans-123.9123.1-175.7-55.8-176000108.1P23 E71 V72 C74I15-P23 HydrophobicContact CB-CG 4.09Å; I15-P23 HydrophobicContact CD1-CG 4.28Å; I15-P23 HydrophobicContact CG2-CG 3.95Å; I15-E71 WeakPolarHBondContact O-CA 3.25Å; I15-V72 PolarHBondContact N-O 3.01Å; I15-V72 PolarHBondContact O-N 3.29Å; I15-C74 HydrophobicContact CD1-CB 3.89Å; I15-C74 HydrophobicContact CG1-CB 4.31Å
16H98.7Very high94.7Very high112 Ų11266.2 Ų66.252%0.51936%0.357SS..EExtended strand (participates in β ladder)trans-60136.8176.1-179.681.4000111.7S69 Y70H16-S69 PolarHBondContact CE1-OG 2.86Å; H16-S69 VanDerWaalsContact CE1-OG 3.25Å; H16-Y70 WeakPolarHBondContact CA-O 3.04Å
17Q98.8Very high95.2Very high44 Ų4456.3 Ų56.321%0.20631%0.314CS..EExtended strand (participates in β ladder)trans-146.3168.2174.1-70.1-60.5-55.600110.6R21 P23 Y70 V72Q17-R21 HydrophobicContact CB-CB 4.44Å; Q17-R21 VanDerWaalsContact CB-O 3.31Å; Q17-R21 WeakPolarHBondContact CB-O 3.37Å; Q17-P23 HydrophobicContact CG-CG 4.09Å; Q17-Y70 HydrophobicContact CB-CD2 4.24Å; Q17-Y70 HydrophobicContact CB-CE2 3.65Å; Q17-Y70 PolarHBondContact N-O 2.92Å; Q17-Y70 PolarHBondContact O-N 3Å; Q17-Y70 VanDerWaalsContact O-N 3.14Å; Q17-V72 HydrophobicContact CB-CG2 3.98Å; Q17-V72 HydrophobicContact CG-CG2 3.81Å
18T98.6Very high95.8Very high38 Ų3857.8 Ų57.823%0.23331%0.313CS..EExtended strand (participates in β ladder)trans-138.8163.5173.867.10000112.2G20 R21 D68T18-G20 PolarHBondContact O-N 3.32Å; T18-R21 VanDerWaalsContact O-CB 3.24Å; T18-R21 WeakPolarHBondContact O-CB 3.42Å; T18-R21 WeakPolarHBondContact O-CG 3.08Å; T18-R21 PolarHBondContact O-N 3.5Å; T18-D68 CarbonylContact C-O 3.42Å; T18-D68 WeakPolarHBondContact CA-O 2.97Å; T18-D68 WeakPolarHBondContact CB-O 3.38Å
19D98.2Very high96.5Very high92 Ų9251.7 Ų51.749%0.49228%0.282SS..THydrogen-bonded Turntrans55.642.2163-45-60.7000114.4R21 G54 D68D19-R21 PolarHBondContact O-N 2.9Å; D19-G54 CarbonylContact C-O 3.22Å; D19-G54 VanDerWaalsContact C-O 3.22Å; D19-G54 WeakPolarHBondContact CA-O 3.41Å; D19-D68 PolarHBondContact N-O 3.49Å
20G97.9Very high97Very high6 Ų650.9 Ų50.96%0.06228%0.282CS..THydrogen-bonded Turntrans77.4-1.7-179.200000115.2T18 P51 G54 Y70T18-G20 PolarHBondContact O-N 3.32Å; G20-P51 WeakPolarHBondContact O-CA 3.37Å; G20-P51 WeakPolarHBondContact O-CB 3.44Å; G20-G54 PolarHBondContact N-O 3.28Å; G20-G54 VanDerWaalsContact N-O 3.14Å; G20-Y70 WeakPolarHBondContact CA-OH 2.89Å; G20-Y70 PolarHBondContact N-OH 2.84Å
21R98.6Very high97.3Very high165 Ų16553.1 Ų53.162%0.62328%0.283SS*.  trans-66.4145.4176.4-63.7179174.91661.6111.4Q17 T18 D19 Y70Q17-R21 HydrophobicContact CB-CB 4.44Å; Q17-R21 VanDerWaalsContact CB-O 3.31Å; Q17-R21 WeakPolarHBondContact CB-O 3.37Å; T18-R21 VanDerWaalsContact O-CB 3.24Å; T18-R21 WeakPolarHBondContact O-CB 3.42Å; T18-R21 WeakPolarHBondContact O-CG 3.08Å; T18-R21 PolarHBondContact O-N 3.5Å; D19-R21 PolarHBondContact O-N 2.9Å; R21-Y70 PolarHBondContact N-OH 2.8Å; R21-Y70 PolarHBondContact O-OH 2.97Å
22V98.6Very high97.5Very high39 Ų3957.7 Ų57.724%0.23631%0.307CS..  trans-137.7140.6173.4-65.70000109A26 Y34 V49 P51 V72V22-A26 HydrophobicContact CB-CB 3.99Å; V22-Y34 HydrophobicContact CB-CD2 4.44Å; V22-Y34 HydrophobicContact CB-CG 4.4Å; V22-Y34 HydrophobicContact CG1-CD2 3.81Å; V22-Y34 HydrophobicContact CG1-CE2 4.4Å; V22-Y34 HydrophobicContact CG1-CG 3.87Å; V22-Y34 HydrophobicContact CG2-CD2 4.2Å; V22-Y34 HydrophobicContact CG2-CE1 4.36Å; V22-Y34 HydrophobicContact CG2-CE2 3.95Å; V22-V49 HydrophobicContact CG1-CB 4.21Å; V22-V49 HydrophobicContact CG1-CG1 3.93Å; V22-P51 HydrophobicContact CG1-CG 4.15Å; V22-P51 HydrophobicContact CG2-CG 4.28Å; V22-V72 HydrophobicContact CG1-CG1 4.35Å; V22-V72 HydrophobicContact CG1-CG2 4.33Å
23P98.2Very high97.6Very high23 Ų2357.1 Ų57.115%0.14931%0.305CS..  trans-65.3157.5173.5-22.737.3000111.5I15 Q17 N25 A26I15-P23 HydrophobicContact CB-CG 4.09Å; I15-P23 HydrophobicContact CD1-CG 4.28Å; I15-P23 HydrophobicContact CG2-CG 3.95Å; Q17-P23 HydrophobicContact CG-CG 4.09Å; P23-N25 WeakPolarHBondContact CB-OD1 3.47Å; P23-N25 PolarHBondContact O-N 2.93Å; P23-N25 VanDerWaalsContact O-N 3.08Å; P23-A26 WeakPolarHBondContact O-CB 3.45Å; P23-A26 PolarHBondContact O-N 3.37Å
24S96.1Very high97.7Very high136 Ų13656.9 Ų56.995%0.95130%0.298SS*.THydrogen-bonded Turntrans-62.1-19.7-178.955.70000114.4
25N96.2Very high97.7Very high57 Ų5754.7 Ų54.731%0.30529%0.289SS..THydrogen-bonded Turntrans-106.818.6177.166.6-32.8000113.2P23 C74 D75P23-N25 WeakPolarHBondContact CB-OD1 3.47Å; P23-N25 PolarHBondContact O-N 2.93Å; P23-N25 VanDerWaalsContact O-N 3.08Å; N25-C74 CarbonylContact O-C 3.53Å; N25-C74 VanDerWaalsContact O-CA 3.29Å; N25-C74 WeakPolarHBondContact O-CA 3.41Å; N25-D75 PolarHBondContact ND2-O 3.19Å; N25-D75 PolarHBondContact O-N 3.17Å
26A98.3Very high97.7Very high15 Ų1552 Ų5212%0.12428%0.275CS..BIsolated β-bridgetrans-60142.317200000111.1V22 P23 D28 Y34 V72V22-A26 HydrophobicContact CB-CB 3.99Å; P23-A26 WeakPolarHBondContact O-CB 3.45Å; P23-A26 PolarHBondContact O-N 3.37Å; A26-D28 PolarHBondContact O-N 3Å; A26-Y34 HydrophobicContact CB-CD1 3.5Å; A26-Y34 VanDerWaalsContact CB-CD1 3.5Å; A26-Y34 HydrophobicContact CB-CE1 3.9Å; A26-Y34 HydrophobicContact CB-CG 4.34Å; A26-V72 HydrophobicContact CB-CG1 3.65Å
27I98.1Very high97.7Very high2 Ų249.2 Ų49.21%0.0126%0.26CS..  trans-77110.1175.7-66.4177.8000109L12 A29 I35 L73 D75 Y86L12-I27 HydrophobicContact CD2-CD1 3.6Å; I27-A29 PolarHBondContact O-N 2.99Å; I27-I35 HydrophobicContact CB-CD1 4.04Å; I27-I35 HydrophobicContact CG2-CD1 3.6Å; I27-I35 HydrophobicContact CG2-CG1 4.49Å; I27-L73 HydrophobicContact CD1-CD2 3.91Å; I27-L73 HydrophobicContact CD1-CG 4.02Å; I27-L73 PolarHBondContact N-O 2.84Å; I27-D75 HydrophobicContact CG1-CB 4.39Å; I27-Y86 HydrophobicContact CD1-CD1 3.76Å; I27-Y86 HydrophobicContact CD1-CE1 3.38Å; I27-Y86 HydrophobicContact CD1-CE2 4.29Å; I27-Y86 HydrophobicContact CD1-CG 4.36Å; I27-Y86 HydrophobicContact CG1-CE1 3.76Å; I27-Y86 HydrophobicContact CG2-CE2 3.92Å
28D97.7Very high97.7Very high68 Ų6847.5 Ų47.536%0.36425%0.253SS..BIsolated β-bridgetrans-72116.5168.4-175.63.4000109.4A26 G30 Y34A26-D28 PolarHBondContact O-N 3Å; D28-G30 VanDerWaalsContact C-N 3.25Å; D28-G30 VanDerWaalsContact OD1-C 3.26Å; D28-G30 WeakPolarHBondContact OD1-CA 3.46Å; D28-G30 PolarHBondContact OD1-N 3.22Å; D28-Y34 HydrophobicContact CB-CD1 4.27Å; D28-Y34 HydrophobicContact CB-CE1 3.87Å
29A97.8Very high97.7Very high0 Ų053.6 Ų53.60%027%0.273CS..  trans-79.6-13.1175.100000112.3I27 V33 I35 W88 R116 R123 V125I27-A29 PolarHBondContact O-N 2.99Å; A29-V33 WeakPolarHBondContact CB-O 3.17Å; A29-V33 PolarHBondContact N-O 3.22Å; A29-I35 HydrophobicContact CB-CG1 4.27Å; A29-W88 HydrophobicContact CB-CZ2 4.12Å; A29-R116 WeakPolarHBondContact O-CD 3.43Å; A29-R116 PolarHBondContact O-NH1 3.31Å; A29-R123 WeakPolarHBondContact O-CG 3.47Å; A29-V125 HydrophobicContact CB-CG2 3.28Å
30G95.1Very high97.8Very high15 Ų1550.7 Ų50.716%0.15526%0.256CS..SBendtrans135.3138.7174.100000111.5D28 V33 R123D28-G30 VanDerWaalsContact C-N 3.25Å; D28-G30 VanDerWaalsContact OD1-C 3.26Å; D28-G30 WeakPolarHBondContact OD1-CA 3.46Å; D28-G30 PolarHBondContact OD1-N 3.22Å; G30-V33 WeakPolarHBondContact O-CB 2.96Å; G30-V33 PolarHBondContact O-N 2.99Å; G30-R123 WeakPolarHBondContact O-CB 3.3Å
31H94.3Very high97.8Very high130 Ų13053.8 Ų53.860%0.60228%0.276SS*.SBendtrans6144.9174-52.9180000113.1V33H31-V33 PolarHBondContact O-N 3.27Å
32D96.4Very high97.7Very high98 Ų9847.4 Ų47.452%0.52426%0.262SS..SBendtrans59.729.6-179.6-56.6-47.6000113.5Y34 P51D32-Y34 HydrophobicContact CB-CE2 4.37Å; D32-Y34 WeakPolarHBondContact O-CE2 3.45Å; D32-P51 WeakPolarHBondContact O-CD 3.42Å
33V98.3Very high97.7Very high12 Ų1246.3 Ų46.37%0.07326%0.255CS..  trans-108.6118.9172.4-179.20000108.6A29 G30 H31 K48 V125A29-V33 WeakPolarHBondContact CB-O 3.17Å; A29-V33 PolarHBondContact N-O 3.22Å; G30-V33 WeakPolarHBondContact O-CB 2.96Å; G30-V33 PolarHBondContact O-N 2.99Å; H31-V33 PolarHBondContact O-N 3.27Å; V33-K48 HydrophobicContact CG1-CB 3.68Å; V33-K48 HydrophobicContact CG1-CD 4.43Å; V33-V125 HydrophobicContact CG1-CG2 4.28Å
34Y98.8Very high97.8Very high39 Ų3947.2 Ų47.215%0.15326%0.26CS..EExtended strand (participates in β ladder)trans-107.3158-172.8-59.6-93.4000111.5V22 A26 D28 D32 A36 K48 V49 P51V22-Y34 HydrophobicContact CB-CD2 4.44Å; V22-Y34 HydrophobicContact CB-CG 4.4Å; V22-Y34 HydrophobicContact CG1-CD2 3.81Å; V22-Y34 HydrophobicContact CG1-CE2 4.4Å; V22-Y34 HydrophobicContact CG1-CG 3.87Å; V22-Y34 HydrophobicContact CG2-CD2 4.2Å; V22-Y34 HydrophobicContact CG2-CE1 4.36Å; V22-Y34 HydrophobicContact CG2-CE2 3.95Å; A26-Y34 HydrophobicContact CB-CD1 3.5Å; A26-Y34 VanDerWaalsContact CB-CD1 3.5Å; A26-Y34 HydrophobicContact CB-CE1 3.9Å; A26-Y34 HydrophobicContact CB-CG 4.34Å; D28-Y34 HydrophobicContact CB-CD1 4.27Å; D28-Y34 HydrophobicContact CB-CE1 3.87Å; D32-Y34 HydrophobicContact CB-CE2 4.37Å; D32-Y34 WeakPolarHBondContact O-CE2 3.45Å; Y34-A36 PolarHBondContact O-N 3.01Å; Y34-K48 CarbonylContact O-C 3.45Å; Y34-K48 VanDerWaalsContact O-CA 3.26Å; Y34-K48 WeakPolarHBondContact O-CA 3.48Å; Y34-V49 PolarHBondContact N-O 2.98Å; Y34-V49 PolarHBondContact O-N 3.08Å; Y34-P51 HydrophobicContact CD2-CG 3.76Å; Y34-P51 HydrophobicContact CE2-CG 3.7Å
35I98.9Very high97.9Very high0 Ų040.8 Ų40.80%022%0.215CC..EExtended strand (participates in β ladder)trans-79.5120.3-179.6-57164.9000109.6W14 I27 A29 V72 L73 W88 I114 V125 L152W14-I35 HydrophobicContact CH2-CG2 3.86Å; W14-I35 HydrophobicContact CZ3-CG2 4.22Å; I27-I35 HydrophobicContact CB-CD1 4.04Å; I27-I35 HydrophobicContact CG2-CD1 3.6Å; I27-I35 HydrophobicContact CG2-CG1 4.49Å; A29-I35 HydrophobicContact CB-CG1 4.27Å; I35-V72 WeakPolarHBondContact O-CA 3.41Å; I35-L73 HydrophobicContact CB-CB 3.99Å; I35-L73 HydrophobicContact CD1-CD2 3.91Å; I35-L73 HydrophobicContact CG2-CB 3.97Å; I35-L73 HydrophobicContact CG2-CD2 4.31Å; I35-L73 PolarHBondContact O-N 3.02Å; I35-W88 HydrophobicContact CD1-CH2 4.13Å; I35-W88 HydrophobicContact CD1-CZ2 3.94Å; I35-I114 HydrophobicContact CD1-CG2 4.11Å; I35-I114 HydrophobicContact CG1-CG2 4.25Å; I35-I114 HydrophobicContact CG2-CD1 3.98Å; I35-I114 HydrophobicContact CG2-CG1 4.24Å; I35-I114 HydrophobicContact CG2-CG2 3.87Å; I35-V125 HydrophobicContact CB-CG1 4.48Å; I35-V125 HydrophobicContact CG1-CG1 4.18Å; I35-V125 HydrophobicContact CG1-CG2 4.31Å; I35-V125 HydrophobicContact CG2-CG1 4.28Å; I35-L152 HydrophobicContact CD1-CD2 3.91Å
36A98.9Very high98Very high0 Ų038 Ų380%020%0.2CC..EExtended strand (participates in β ladder)trans-105.3161.5172.500000111.4Y34 I38 P46 G47 V49 A56 E71Y34-A36 PolarHBondContact O-N 3.01Å; A36-I38 HydrophobicContact CB-CD1 3.76Å; A36-P46 WeakPolarHBondContact O-CA 3.4Å; A36-G47 PolarHBondContact N-O 2.93Å; A36-G47 PolarHBondContact O-N 3.36Å; A36-V49 HydrophobicContact CB-CG2 3.63Å; A36-A56 HydrophobicContact CB-CB 4.29Å; A36-E71 CarbonylContact C-O 3.52Å; A36-E71 VanDerWaalsContact CA-O 3.26Å; A36-E71 WeakPolarHBondContact CA-O 3.46Å
37R98.7Very high98Very high54 Ų5437.3 Ų37.320%0.20419%0.194CC..EExtended strand (participates in β ladder)trans-138.3147.8151.172.5-176.1175-179.92.7110.8W14 V44 I45 E71 G103W14-R37 VanDerWaalsContact CD1-NH2 3.27Å; W14-R37 HydrophobicContact CD2-CG 4.09Å; W14-R37 HydrophobicContact CE3-CB 4.33Å; W14-R37 HydrophobicContact CE3-CG 3.62Å; W14-R37 VanDerWaalsContact CG-NE 3.32Å; W14-R37 HydrophobicContact CH2-CB 3.9Å; W14-R37 HydrophobicContact CH2-CG 3.99Å; W14-R37 HydrophobicContact CZ2-CG 4.43Å; W14-R37 HydrophobicContact CZ3-CB 3.76Å; W14-R37 HydrophobicContact CZ3-CG 3.57Å; R37-V44 HydrophobicContact CB-CG1 4.32Å; R37-V44 HydrophobicContact CG-CG1 4.23Å; R37-I45 WeakPolarHBondContact CA-O 3.48Å; R37-E71 HydrophobicContact CG-CB 4.06Å; R37-E71 IonicContact CZ-OE2 2.69Å; R37-E71 PolarHBondContact N-O 3.43Å; R37-E71 IonicContact NE-OE2 3.52Å; R37-E71 PolarHBondContact NE-OE2 3.16Å; R37-E71 IonicContact NH2-OE1 3.46Å; R37-E71 PolarHBondContact NH2-OE1 2.9Å; R37-E71 IonicContact NH2-OE2 2.85Å; R37-E71 PolarHBondContact NH2-OE2 2.82Å; R37-E71 PolarHBondContact O-N 3.3Å; R37-E71 VanDerWaalsContact O-N 3.07Å; R37-G103 VanDerWaalsContact CD-O 3.25Å; R37-G103 WeakPolarHBondContact CD-O 3.19Å
38I98.8Very high98.1Very high9 Ų938 Ų385%0.04620%0.197CC..EExtended strand (participates in β ladder)trans-137140.2-174.1-66.398.6000109.6A36 I45 A56 I58 F67A36-I38 HydrophobicContact CB-CD1 3.76Å; I38-I45 PolarHBondContact N-O 3.13Å; I38-I45 PolarHBondContact O-N 3.43Å; I38-A56 HydrophobicContact CD1-CB 4.07Å; I38-I58 HydrophobicContact CB-CG2 4.13Å; I38-I58 HydrophobicContact CD1-CG2 3.57Å; I38-I58 HydrophobicContact CG1-CG2 4.41Å; I38-F67 HydrophobicContact CG1-CB 4.39Å; I38-F67 HydrophobicContact CG1-CD2 4.35Å; I38-F67 HydrophobicContact CG1-CG 4.28Å; I38-F67 HydrophobicContact CG2-CD1 3.57Å; I38-F67 HydrophobicContact CG2-CD2 4Å; I38-F67 HydrophobicContact CG2-CE1 3.66Å; I38-F67 HydrophobicContact CG2-CE2 4.11Å; I38-F67 HydrophobicContact CG2-CG 3.75Å; I38-F67 HydrophobicContact CG2-CZ 3.94Å
39Y98.6Very high98.1Very high166 Ų16634.7 Ų34.765%0.65118%0.18SC*.EExtended strand (participates in β ladder)trans-79.7122.8166.7178.5-93.9000109.9G42 D43 V44Y39-G42 WeakPolarHBondContact OH-CA 3.42Å; Y39-D43 CarbonylContact C-O 3.52Å; Y39-D43 VanDerWaalsContact CA-O 3.27Å; Y39-D43 WeakPolarHBondContact CA-O 3.18Å; Y39-D43 WeakPolarHBondContact CD2-O 3.34Å; Y39-V44 HydrophobicContact CD2-CG2 4.19Å
40H98.6Very high98.1Very high30 Ų3035.1 Ų35.114%0.13918%0.182CC..EExtended strand (participates in β ladder)trans-148.4128.3179-178.576.8000110.1G42 D43 I45 I58 Y60 F67H40-G42 PolarHBondContact O-N 3.37Å; H40-G42 VanDerWaalsContact O-N 3.14Å; H40-D43 PolarHBondContact N-O 3.43Å; H40-D43 PolarHBondContact O-N 2.97Å; H40-I45 HydrophobicContact CB-CD1 4.25Å; H40-I58 HydrophobicContact CB-CD1 3.5Å; H40-I58 VanDerWaalsContact CB-CD1 3.5Å; H40-Y60 AromaticContact CD2-CD1 3.49Å; H40-Y60 VanDerWaalsContact CD2-CD1 3.49Å; H40-Y60 WeakPolarHBondContact CD2-CD1 2.94Å; H40-Y60 AromaticContact CD2-CE1 3.97Å; H40-Y60 AromaticContact CD2-CG 3.6Å; H40-Y60 AromaticContact NE2-CD1 3.43Å; H40-Y60 WeakPolarHBondContact NE2-CD1 3.48Å; H40-Y60 AromaticContact NE2-CE1 3.9Å; H40-Y60 AromaticContact NE2-CG 3.98Å; H40-F67 HydrophobicContact CB-CZ 4.17Å; H40-F67 AromaticContact CG-CZ 3.99Å; H40-F67 AromaticContact ND1-CE1 3.97Å; H40-F67 AromaticContact ND1-CZ 3.53Å
41S97.7Very high98.3Very high71 Ų7136.4 Ų36.450%0.49719%0.188SC..THydrogen-bonded Turntrans54.832174.1-59.40000115.6Y60S41-Y60 WeakPolarHBondContact CB-OH 3.36Å
42G98.1Very high98.4Very high31 Ų3137.2 Ų37.232%0.3219%0.192SC..THydrogen-bonded Turntrans94.4-11.8-178.800000114.4Y39 H40Y39-G42 WeakPolarHBondContact OH-CA 3.42Å; H40-G42 PolarHBondContact O-N 3.37Å; H40-G42 VanDerWaalsContact O-N 3.14Å
43D98.7Very high98.5Very high17 Ų1737.2 Ų37.29%0.09119%0.191CC..EExtended strand (participates in β ladder)trans-103153.1-178.6-65.64.7000110.7Y39 H40 I45 I105 T106 S107Y39-D43 CarbonylContact C-O 3.52Å; Y39-D43 VanDerWaalsContact CA-O 3.27Å; Y39-D43 WeakPolarHBondContact CA-O 3.18Å; Y39-D43 WeakPolarHBondContact CD2-O 3.34Å; H40-D43 PolarHBondContact N-O 3.43Å; H40-D43 PolarHBondContact O-N 2.97Å; D43-I45 HydrophobicContact CB-CD1 3.85Å; D43-I45 HydrophobicContact CB-CG1 3.61Å; D43-I105 WeakPolarHBondContact CA-O 3.41Å; D43-T106 WeakPolarHBondContact OD1-CA 3.48Å; D43-S107 WeakPolarHBondContact OD1-CB 3.26Å; D43-S107 PolarHBondContact OD1-N 2.87Å; D43-S107 PolarHBondContact OD1-OG 2.81Å
44V98.9Very high98.5Very high41 Ų4137.7 Ų37.725%0.24820%0.198CC..EExtended strand (participates in β ladder)trans-103.4117.7162.7179.60000107.1R37 Y39 G104 I105R37-V44 HydrophobicContact CB-CG1 4.32Å; R37-V44 HydrophobicContact CG-CG1 4.23Å; Y39-V44 HydrophobicContact CD2-CG2 4.19Å; V44-G104 CarbonylContact O-C 3.48Å; V44-G104 WeakPolarHBondContact O-CA 3.44Å; V44-I105 PolarHBondContact N-O 3.27Å; V44-I105 PolarHBondContact O-N 3.19Å
45I98.9Very high98.4Very high1 Ų138.2 Ų38.21%0.00520%0.201CC..EExtended strand (participates in β ladder)trans-120.2125.4-164-56.7-179.1000110.8R37 I38 H40 D43 I58 Y60 L112 K127R37-I45 WeakPolarHBondContact CA-O 3.48Å; I38-I45 PolarHBondContact N-O 3.13Å; I38-I45 PolarHBondContact O-N 3.43Å; H40-I45 HydrophobicContact CB-CD1 4.25Å; D43-I45 HydrophobicContact CB-CD1 3.85Å; D43-I45 HydrophobicContact CB-CG1 3.61Å; I45-I58 HydrophobicContact CB-CB 4.34Å; I45-I58 HydrophobicContact CB-CD1 4.03Å; I45-I58 HydrophobicContact CB-CG2 4.06Å; I45-I58 HydrophobicContact CD1-CD1 3.81Å; I45-I58 HydrophobicContact CG1-CD1 4.42Å; I45-I58 HydrophobicContact CG2-CB 3.87Å; I45-I58 HydrophobicContact CG2-CD1 4.26Å; I45-I58 HydrophobicContact CG2-CG2 3.86Å; I45-I58 WeakPolarHBondContact O-CG2 3.46Å; I45-Y60 HydrophobicContact CD1-CD2 3.45Å; I45-Y60 VanDerWaalsContact CD1-CD2 3.45Å; I45-Y60 HydrophobicContact CD1-CE2 4.17Å; I45-Y60 HydrophobicContact CD1-CG 4.13Å; I45-L112 HydrophobicContact CG1-CD1 4.44Å; I45-K127 HydrophobicContact CG2-CD 3.91Å
46P98.9Very high98.4Very high0 Ų038.2 Ų38.20%020%0.201CC..EExtended strand (participates in β ladder)trans-65.5141.3170.2-1830.2000112.4A36 L112 I114 K127A36-P46 WeakPolarHBondContact O-CA 3.4Å; P46-L112 HydrophobicContact CG-CB 4.05Å; P46-I114 HydrophobicContact CB-CG1 4.34Å; P46-K127 HydrophobicContact CB-CB 4.32Å; P46-K127 HydrophobicContact CG-CB 4.09Å
47G98.8Very high98.4Very high0 Ų039 Ų390%020%0.204CC..EExtended strand (participates in β ladder)trans-158.3-158.5-178.800000112.4A36 Y57 V125A36-G47 PolarHBondContact N-O 2.93Å; A36-G47 PolarHBondContact O-N 3.36Å; G47-Y57 CarbonylContact C-O 3.57Å; G47-Y57 WeakPolarHBondContact CA-O 3.17Å; G47-V125 WeakPolarHBondContact O-CB 3.43Å; G47-V125 WeakPolarHBondContact O-CG1 3.47Å
48K98.7Very high98.4Very high15 Ų1536.4 Ų36.47%0.06519%0.194CC..EExtended strand (participates in β ladder)trans-120.5146.6-178.165.7-175-179.3-163.90111.9V33 Y34 V50 A56 Y57 E64 V124 V125 P138V33-K48 HydrophobicContact CG1-CB 3.68Å; V33-K48 HydrophobicContact CG1-CD 4.43Å; Y34-K48 CarbonylContact O-C 3.45Å; Y34-K48 VanDerWaalsContact O-CA 3.26Å; Y34-K48 WeakPolarHBondContact O-CA 3.48Å; K48-V50 HydrophobicContact CD-CG2 3.99Å; K48-V50 HydrophobicContact CG-CG2 4.1Å; K48-A56 CarbonylContact O-C 3.59Å; K48-A56 WeakPolarHBondContact O-CA 3.21Å; K48-A56 WeakPolarHBondContact O-CB 3.29Å; K48-Y57 HydrophobicContact CG-CD2 4.12Å; K48-Y57 HydrophobicContact CG-CG 4.42Å; K48-Y57 PolarHBondContact N-O 3.06Å; K48-Y57 PolarHBondContact O-N 3Å; K48-E64 WeakPolarHBondContact CE-OE1 3.39Å; K48-E64 IonicContact NZ-OE1 2.68Å; K48-E64 PolarHBondContact NZ-OE1 3.23Å; K48-V124 HydrophobicContact CD-CG1 4.07Å; K48-V125 HydrophobicContact CB-CB 4.05Å; K48-P138 HydrophobicContact CD-CG 4.32Å; K48-P138 HydrophobicContact CG-CG 4.28Å; K48-P138 PolarHBondContact NZ-O 2.88Å
49V98.8Very high98.4Very high0 Ų036 Ų360%019%0.192CC..EExtended strand (participates in β ladder)trans-103.1135.4159-169.70000108V22 Y34 A36 A56 Y70 V72V22-V49 HydrophobicContact CG1-CB 4.21Å; V22-V49 HydrophobicContact CG1-CG1 3.93Å; Y34-V49 PolarHBondContact N-O 2.98Å; Y34-V49 PolarHBondContact O-N 3.08Å; A36-V49 HydrophobicContact CB-CG2 3.63Å; V49-A56 HydrophobicContact CG2-CB 4.19Å; V49-Y70 HydrophobicContact CB-CE2 4.25Å; V49-Y70 HydrophobicContact CG1-CE1 4.41Å; V49-Y70 HydrophobicContact CG1-CE2 3.75Å; V49-Y70 WeakPolarHBondContact CG1-OH 3.4Å; V49-Y70 HydrophobicContact CG2-CD2 3.6Å; V49-Y70 HydrophobicContact CG2-CE2 3.4Å; V49-Y70 VanDerWaalsContact CG2-CE2 3.4Å; V49-Y70 HydrophobicContact CG2-CG 4.4Å; V49-V72 HydrophobicContact CG2-CG2 4.06Å
50V98Very high98.4Very high9 Ų930.9 Ų30.96%0.05517%0.173CC..EExtended strand (participates in β ladder)trans-121.890.8176.2-172.40000107.9K48 H52 L53 G54 K55 Y57K48-V50 HydrophobicContact CD-CG2 3.99Å; K48-V50 HydrophobicContact CG-CG2 4.1Å; V50-H52 VanDerWaalsContact C-N 3.3Å; V50-H52 WeakPolarHBondContact CG1-CE1 3.42Å; V50-H52 WeakPolarHBondContact CG1-ND1 3.39Å; V50-H52 PolarHBondContact O-N 2.86Å; V50-L53 HydrophobicContact CB-CB 4.29Å; V50-L53 HydrophobicContact CB-CD1 4.23Å; V50-L53 HydrophobicContact CB-CG 4.34Å; V50-L53 HydrophobicContact CG1-CB 4.13Å; V50-L53 HydrophobicContact CG1-CD1 3.8Å; V50-L53 HydrophobicContact CG1-CG 3.73Å; V50-L53 PolarHBondContact O-N 3.46Å; V50-G54 PolarHBondContact O-N 2.89Å; V50-K55 PolarHBondContact N-O 2.87Å; V50-Y57 HydrophobicContact CB-CE2 4.17Å; V50-Y57 HydrophobicContact CG2-CD2 4.07Å; V50-Y57 HydrophobicContact CG2-CE2 4.01Å
51P98.1Very high98.4Very high42 Ų4235.8 Ų35.827%0.27320%0.2SC..G310 helixtrans-57.3-38.5-170.3-29.637.9000114.3G20 V22 D32 Y34 L53 G54G20-P51 WeakPolarHBondContact O-CA 3.37Å; G20-P51 WeakPolarHBondContact O-CB 3.44Å; V22-P51 HydrophobicContact CG1-CG 4.15Å; V22-P51 HydrophobicContact CG2-CG 4.28Å; D32-P51 WeakPolarHBondContact O-CD 3.42Å; Y34-P51 HydrophobicContact CD2-CG 3.76Å; Y34-P51 HydrophobicContact CE2-CG 3.7Å; P51-L53 PolarHBondContact O-N 3.34Å; P51-G54 PolarHBondContact O-N 3.3Å
52H96.9Very high98.4Very high147 Ų14734.5 Ų34.568%0.68120%0.197SC*.G310 helixtrans-68.3-18.2179.670.3-95.3000113.6V50V50-H52 VanDerWaalsContact C-N 3.3Å; V50-H52 WeakPolarHBondContact CG1-CE1 3.42Å; V50-H52 WeakPolarHBondContact CG1-ND1 3.39Å; V50-H52 PolarHBondContact O-N 2.86Å
53L97.5Very high98.4Very high97 Ų9735.6 Ų35.651%0.50820%0.198SC..G310 helixtrans-95.2-9170.8-60.5-177.8000112.7V50 P51 K55 Y57V50-L53 HydrophobicContact CB-CB 4.29Å; V50-L53 HydrophobicContact CB-CD1 4.23Å; V50-L53 HydrophobicContact CB-CG 4.34Å; V50-L53 HydrophobicContact CG1-CB 4.13Å; V50-L53 HydrophobicContact CG1-CD1 3.8Å; V50-L53 HydrophobicContact CG1-CG 3.73Å; V50-L53 PolarHBondContact O-N 3.46Å; P51-L53 PolarHBondContact O-N 3.34Å; L53-K55 VanDerWaalsContact C-N 3.28Å; L53-K55 PolarHBondContact O-N 3.44Å; L53-Y57 HydrophobicContact CD1-CE2 4.38Å
54G98.2Very high98.5Very high22 Ų2236 Ų3623%0.22720%0.2CC..THydrogen-bonded Turntrans72.516.4-179.500000114.5D19 G20 V50 P51D19-G54 CarbonylContact C-O 3.22Å; D19-G54 VanDerWaalsContact C-O 3.22Å; D19-G54 WeakPolarHBondContact CA-O 3.41Å; G20-G54 PolarHBondContact N-O 3.28Å; G20-G54 VanDerWaalsContact N-O 3.14Å; V50-G54 PolarHBondContact O-N 2.89Å; P51-G54 PolarHBondContact O-N 3.3Å
55K98.5Very high98.4Very high50 Ų5038 Ų3822%0.21720%0.203CC..EExtended strand (participates in β ladder)trans-136.9157-167.5-66.7-64.8-170.8-178.80113.2V50 L53 Y57 D68V50-K55 PolarHBondContact N-O 2.87Å; L53-K55 VanDerWaalsContact C-N 3.28Å; L53-K55 PolarHBondContact O-N 3.44Å; K55-Y57 HydrophobicContact CB-CD2 4.37Å; K55-Y57 HydrophobicContact CB-CE2 3.53Å; K55-Y57 WeakPolarHBondContact CB-OH 3.38Å; K55-D68 WeakPolarHBondContact CD-OD1 3.49Å; K55-D68 WeakPolarHBondContact CE-OD1 3.38Å; K55-D68 IonicContact NZ-OD1 2.63Å; K55-D68 PolarHBondContact NZ-OD1 2.91Å; K55-D68 IonicContact NZ-OD2 2.96Å; K55-D68 PolarHBondContact NZ-OD2 2.87Å
56A98.8Very high98.4Very high0 Ų043.4 Ų43.40%023%0.229CC..EExtended strand (participates in β ladder)trans-110.4156.6161.100000111.4A36 I38 K48 V49 E66 F67 Y70A36-A56 HydrophobicContact CB-CB 4.29Å; I38-A56 HydrophobicContact CD1-CB 4.07Å; K48-A56 CarbonylContact O-C 3.59Å; K48-A56 WeakPolarHBondContact O-CA 3.21Å; K48-A56 WeakPolarHBondContact O-CB 3.29Å; V49-A56 HydrophobicContact CG2-CB 4.19Å; A56-E66 CarbonylContact O-C 3.51Å; A56-E66 WeakPolarHBondContact O-CA 3.13Å; A56-F67 PolarHBondContact N-O 2.88Å; A56-F67 PolarHBondContact O-N 2.87Å; A56-Y70 HydrophobicContact CB-CD1 3.23Å; A56-Y70 HydrophobicContact CB-CD2 4.2Å; A56-Y70 HydrophobicContact CB-CE1 3.72Å; A56-Y70 HydrophobicContact CB-CG 3.51Å
57Y98.8Very high98.4Very high16 Ų1645.4 Ų45.46%0.06324%0.237CC..EExtended strand (participates in β ladder)trans-139.8139.5-173.3-55.9-99.9000111.5G47 K48 V50 L53 K55 E64 Y65 E66G47-Y57 CarbonylContact C-O 3.57Å; G47-Y57 WeakPolarHBondContact CA-O 3.17Å; K48-Y57 HydrophobicContact CG-CD2 4.12Å; K48-Y57 HydrophobicContact CG-CG 4.42Å; K48-Y57 PolarHBondContact N-O 3.06Å; K48-Y57 PolarHBondContact O-N 3Å; V50-Y57 HydrophobicContact CB-CE2 4.17Å; V50-Y57 HydrophobicContact CG2-CD2 4.07Å; V50-Y57 HydrophobicContact CG2-CE2 4.01Å; L53-Y57 HydrophobicContact CD1-CE2 4.38Å; K55-Y57 HydrophobicContact CB-CD2 4.37Å; K55-Y57 HydrophobicContact CB-CE2 3.53Å; K55-Y57 WeakPolarHBondContact CB-OH 3.38Å; Y57-E64 HydrophobicContact CD1-CG 3.78Å; Y57-E64 HydrophobicContact CG-CG 4.44Å; Y57-Y65 WeakPolarHBondContact CA-O 3.43Å; Y57-E66 HydrophobicContact CD1-CB 4.27Å; Y57-E66 HydrophobicContact CD1-CG 3.78Å; Y57-E66 HydrophobicContact CE1-CB 4.12Å; Y57-E66 HydrophobicContact CE1-CG 3.47Å; Y57-E66 VanDerWaalsContact CE1-CG 3.47Å; Y57-E66 WeakPolarHBondContact CE1-OE1 3.11Å
58I98.9Very high98.4Very high0 Ų048.9 Ų48.90%026%0.256CS..EExtended strand (participates in β ladder)trans-129153.4169.549.8155000110.8I38 H40 I45 E64 Y65 F67I38-I58 HydrophobicContact CB-CG2 4.13Å; I38-I58 HydrophobicContact CD1-CG2 3.57Å; I38-I58 HydrophobicContact CG1-CG2 4.41Å; H40-I58 HydrophobicContact CB-CD1 3.5Å; H40-I58 VanDerWaalsContact CB-CD1 3.5Å; I45-I58 HydrophobicContact CB-CB 4.34Å; I45-I58 HydrophobicContact CB-CD1 4.03Å; I45-I58 HydrophobicContact CB-CG2 4.06Å; I45-I58 HydrophobicContact CD1-CD1 3.81Å; I45-I58 HydrophobicContact CG1-CD1 4.42Å; I45-I58 HydrophobicContact CG2-CB 3.87Å; I45-I58 HydrophobicContact CG2-CD1 4.26Å; I45-I58 HydrophobicContact CG2-CG2 3.86Å; I45-I58 WeakPolarHBondContact O-CG2 3.46Å; I58-E64 WeakPolarHBondContact O-CA 3.26Å; I58-Y65 PolarHBondContact N-O 2.97Å; I58-Y65 VanDerWaalsContact N-O 3.12Å; I58-Y65 PolarHBondContact O-N 3.15Å; I58-F67 HydrophobicContact CD1-CE2 3.73Å; I58-F67 HydrophobicContact CD1-CZ 3.9Å; I58-F67 HydrophobicContact CG1-CD2 4.07Å; I58-F67 HydrophobicContact CG1-CE2 3.31Å; I58-F67 HydrophobicContact CG1-CZ 4.02Å
59S98.7Very high98.4Very high0 Ų051.2 Ų51.20%027%0.274CS..EExtended strand (participates in β ladder)trans-88.9132.5167.9510000109.6T63 K127 Y136 E143S59-T63 WeakPolarHBondContact CA-O 3.2Å; S59-K127 PolarHBondContact O-NZ 2.79Å; S59-K127 PolarHBondContact OG-NZ 2.99Å; S59-Y136 PolarHBondContact OG-O 2.82Å; S59-Y136 VanDerWaalsContact OG-O 3.12Å; S59-E143 WeakPolarHBondContact CB-OE1 3.44Å
60Y98.6Very high98.4Very high60 Ų6051.5 Ų51.524%0.23528%0.275CS..EExtended strand (participates in β ladder)trans-156.5135.1173.5-176.3-100.8000109.9H40 S41 I45 G62 T63 Y65H40-Y60 AromaticContact CD2-CD1 3.49Å; H40-Y60 VanDerWaalsContact CD2-CD1 3.49Å; H40-Y60 WeakPolarHBondContact CD2-CD1 2.94Å; H40-Y60 AromaticContact CD2-CE1 3.97Å; H40-Y60 AromaticContact CD2-CG 3.6Å; H40-Y60 AromaticContact NE2-CD1 3.43Å; H40-Y60 WeakPolarHBondContact NE2-CD1 3.48Å; H40-Y60 AromaticContact NE2-CE1 3.9Å; H40-Y60 AromaticContact NE2-CG 3.98Å; S41-Y60 WeakPolarHBondContact CB-OH 3.36Å; I45-Y60 HydrophobicContact CD1-CD2 3.45Å; I45-Y60 VanDerWaalsContact CD1-CD2 3.45Å; I45-Y60 HydrophobicContact CD1-CE2 4.17Å; I45-Y60 HydrophobicContact CD1-CG 4.13Å; Y60-G62 VanDerWaalsContact C-N 3.34Å; Y60-G62 PolarHBondContact O-N 3.36Å; Y60-T63 PolarHBondContact N-O 3.49Å; Y60-T63 PolarHBondContact O-N 3.36Å; Y60-T63 VanDerWaalsContact O-O 3.11Å; Y60-Y65 HydrophobicContact CD1-CE2 4.16Å; Y60-Y65 WeakPolarHBondContact O-CE2 3.33Å
61D97.6Very high98.5Very high132 Ų13254.1 Ų54.171%0.70629%0.287SS*.THydrogen-bonded Turntrans44.352.4174-161.631000114.2T63D61-T63 VanDerWaalsContact C-N 3.25Å; D61-T63 PolarHBondContact O-N 3.25Å
62G98.3Very high98.5Very high44 Ų4452.1 Ų52.145%0.45427%0.274SS..THydrogen-bonded Turntrans80.3-7.2178.600000115.8Y60 E143Y60-G62 VanDerWaalsContact C-N 3.34Å; Y60-G62 PolarHBondContact O-N 3.36Å; G62-E143 VanDerWaalsContact C-CB 3.42Å; G62-E143 PolarHBondContact N-OE2 3.14Å; G62-E143 PolarHBondContact O-N 2.93Å
63T98.8Very high98.6Very high55 Ų5545.1 Ų45.134%0.33724%0.242SC..EExtended strand (participates in β ladder)trans-121.2149.7-170.5-55.50000112.5S59 Y60 D61 Y65S59-T63 WeakPolarHBondContact CA-O 3.2Å; Y60-T63 PolarHBondContact N-O 3.49Å; Y60-T63 PolarHBondContact O-N 3.36Å; Y60-T63 VanDerWaalsContact O-O 3.11Å; D61-T63 VanDerWaalsContact C-N 3.25Å; D61-T63 PolarHBondContact O-N 3.25Å; T63-Y65 HydrophobicContact CG2-CD2 4.2Å; T63-Y65 HydrophobicContact CG2-CE1 4.45Å; T63-Y65 HydrophobicContact CG2-CE2 3.89Å
64E98.8Very high98.6Very high26 Ų2640.5 Ų40.512%0.12122%0.217CC..EExtended strand (participates in β ladder)trans-91.1123.3164.3170.6173.7-126.900108.8K48 Y57 I58 P138 Y139 G140 G141K48-E64 WeakPolarHBondContact CE-OE1 3.39Å; K48-E64 IonicContact NZ-OE1 2.68Å; K48-E64 PolarHBondContact NZ-OE1 3.23Å; Y57-E64 HydrophobicContact CD1-CG 3.78Å; Y57-E64 HydrophobicContact CG-CG 4.44Å; I58-E64 WeakPolarHBondContact O-CA 3.26Å; E64-P138 HydrophobicContact CB-CB 4.06Å; E64-P138 HydrophobicContact CG-CB 3.6Å; E64-P138 WeakPolarHBondContact OE1-CB 3.2Å; E64-P138 VanDerWaalsContact OE1-O 3.07Å; E64-Y139 PolarHBondContact OE1-N 3.23Å; E64-G140 PolarHBondContact OE2-N 2.85Å; E64-G141 PolarHBondContact N-O 3.46Å; E64-G141 PolarHBondContact OE2-N 3Å
65Y98.8Very high98.5Very high81 Ų8140.2 Ų40.232%0.31821%0.211SC..EExtended strand (participates in β ladder)trans-109.1141.8178.3-70.9-90.3000110.8Y57 I58 Y60 T63 F67Y57-Y65 WeakPolarHBondContact CA-O 3.43Å; I58-Y65 PolarHBondContact N-O 2.97Å; I58-Y65 VanDerWaalsContact N-O 3.12Å; I58-Y65 PolarHBondContact O-N 3.15Å; Y60-Y65 HydrophobicContact CD1-CE2 4.16Å; Y60-Y65 WeakPolarHBondContact O-CE2 3.33Å; T63-Y65 HydrophobicContact CG2-CD2 4.2Å; T63-Y65 HydrophobicContact CG2-CE1 4.45Å; T63-Y65 HydrophobicContact CG2-CE2 3.89Å; Y65-F67 VanDerWaalsContact CB-CE2 3.46Å
66E98.6Very high98.3Very high116 Ų11639.9 Ų39.954%0.54221%0.213SC..EExtended strand (participates in β ladder)trans-102.7145.1-179.9-40.9-167.7159.400112.1A56 Y57A56-E66 CarbonylContact O-C 3.51Å; A56-E66 WeakPolarHBondContact O-CA 3.13Å; Y57-E66 HydrophobicContact CD1-CB 4.27Å; Y57-E66 HydrophobicContact CD1-CG 3.78Å; Y57-E66 HydrophobicContact CE1-CB 4.12Å; Y57-E66 HydrophobicContact CE1-CG 3.47Å; Y57-E66 VanDerWaalsContact CE1-CG 3.47Å; Y57-E66 WeakPolarHBondContact CE1-OE1 3.11Å
67F98.8Very high97.9Very high42 Ų4242.8 Ų42.818%0.18423%0.225CC..EExtended strand (participates in β ladder)trans-141.1140.5-178-61-94.3000111.7I38 H40 A56 I58 Y65I38-F67 HydrophobicContact CG1-CB 4.39Å; I38-F67 HydrophobicContact CG1-CD2 4.35Å; I38-F67 HydrophobicContact CG1-CG 4.28Å; I38-F67 HydrophobicContact CG2-CD1 3.57Å; I38-F67 HydrophobicContact CG2-CD2 4Å; I38-F67 HydrophobicContact CG2-CE1 3.66Å; I38-F67 HydrophobicContact CG2-CE2 4.11Å; I38-F67 HydrophobicContact CG2-CG 3.75Å; I38-F67 HydrophobicContact CG2-CZ 3.94Å; H40-F67 HydrophobicContact CB-CZ 4.17Å; H40-F67 AromaticContact CG-CZ 3.99Å; H40-F67 AromaticContact ND1-CE1 3.97Å; H40-F67 AromaticContact ND1-CZ 3.53Å; A56-F67 PolarHBondContact N-O 2.88Å; A56-F67 PolarHBondContact O-N 2.87Å; I58-F67 HydrophobicContact CD1-CE2 3.73Å; I58-F67 HydrophobicContact CD1-CZ 3.9Å; I58-F67 HydrophobicContact CG1-CD2 4.07Å; I58-F67 HydrophobicContact CG1-CE2 3.31Å; I58-F67 HydrophobicContact CG1-CZ 4.02Å; Y65-F67 VanDerWaalsContact CB-CE2 3.46Å
68D98.6Very high97.5Very high73 Ų7345.8 Ų45.839%0.3924%0.242SC..SBendtrans-88.3-15.2171.6-68.2-58.4000113T18 D19 K55T18-D68 CarbonylContact C-O 3.42Å; T18-D68 WeakPolarHBondContact CA-O 2.97Å; T18-D68 WeakPolarHBondContact CB-O 3.38Å; D19-D68 PolarHBondContact N-O 3.49Å; K55-D68 WeakPolarHBondContact CD-OD1 3.49Å; K55-D68 WeakPolarHBondContact CE-OD1 3.38Å; K55-D68 IonicContact NZ-OD1 2.63Å; K55-D68 PolarHBondContact NZ-OD1 2.91Å; K55-D68 IonicContact NZ-OD2 2.96Å; K55-D68 PolarHBondContact NZ-OD2 2.87Å
69S98.7Very high96.7Very high64 Ų6451 Ų5145%0.44828%0.276SS..EExtended strand (participates in β ladder)trans-131.2126.7-173.7179.80000110.3H16H16-S69 PolarHBondContact CE1-OG 2.86Å; H16-S69 VanDerWaalsContact CE1-OG 3.25Å
70Y98.8Very high95.6Very high6 Ų660.7 Ų60.72%0.02431%0.314CS..EExtended strand (participates in β ladder)trans-161.9168.9-169.449.6-93.3000111.3H16 Q17 G20 R21 V49 A56 V72H16-Y70 WeakPolarHBondContact CA-O 3.04Å; Q17-Y70 HydrophobicContact CB-CD2 4.24Å; Q17-Y70 HydrophobicContact CB-CE2 3.65Å; Q17-Y70 PolarHBondContact N-O 2.92Å; Q17-Y70 PolarHBondContact O-N 3Å; Q17-Y70 VanDerWaalsContact O-N 3.14Å; G20-Y70 WeakPolarHBondContact CA-OH 2.89Å; G20-Y70 PolarHBondContact N-OH 2.84Å; R21-Y70 PolarHBondContact N-OH 2.8Å; R21-Y70 PolarHBondContact O-OH 2.97Å; V49-Y70 HydrophobicContact CB-CE2 4.25Å; V49-Y70 HydrophobicContact CG1-CE1 4.41Å; V49-Y70 HydrophobicContact CG1-CE2 3.75Å; V49-Y70 WeakPolarHBondContact CG1-OH 3.4Å; V49-Y70 HydrophobicContact CG2-CD2 3.6Å; V49-Y70 HydrophobicContact CG2-CE2 3.4Å; V49-Y70 VanDerWaalsContact CG2-CE2 3.4Å; V49-Y70 HydrophobicContact CG2-CG 4.4Å; A56-Y70 HydrophobicContact CB-CD1 3.23Å; A56-Y70 HydrophobicContact CB-CD2 4.2Å; A56-Y70 HydrophobicContact CB-CE1 3.72Å; A56-Y70 HydrophobicContact CB-CG 3.51Å; Y70-V72 HydrophobicContact CD2-CG2 3.69Å; Y70-V72 HydrophobicContact CE2-CG2 3.53Å
71E98.9Very high94.2Very high63 Ų6360 Ų6029%0.29433%0.325SS..EExtended strand (participates in β ladder)trans-107.2141.7167.5-62.7-178.711300110.6W14 I15 A36 R37W14-E71 HydrophobicContact CB-CB 4.21Å; W14-E71 HydrophobicContact CE3-CB 4.15Å; I15-E71 WeakPolarHBondContact O-CA 3.25Å; A36-E71 CarbonylContact C-O 3.52Å; A36-E71 VanDerWaalsContact CA-O 3.26Å; A36-E71 WeakPolarHBondContact CA-O 3.46Å; R37-E71 HydrophobicContact CG-CB 4.06Å; R37-E71 IonicContact CZ-OE2 2.69Å; R37-E71 PolarHBondContact N-O 3.43Å; R37-E71 IonicContact NE-OE2 3.52Å; R37-E71 PolarHBondContact NE-OE2 3.16Å; R37-E71 IonicContact NH2-OE1 3.46Å; R37-E71 PolarHBondContact NH2-OE1 2.9Å; R37-E71 IonicContact NH2-OE2 2.85Å; R37-E71 PolarHBondContact NH2-OE2 2.82Å; R37-E71 PolarHBondContact O-N 3.3Å; R37-E71 VanDerWaalsContact O-N 3.07Å
72V98.9Very high92.8Very high0 Ų059.8 Ų59.80%033%0.331CS..EExtended strand (participates in β ladder)trans-108.5132179.9-174.10000109.9W14 I15 Q17 V22 A26 I35 V49 Y70 C74W14-V72 WeakPolarHBondContact CA-O 3.21Å; I15-V72 PolarHBondContact N-O 3.01Å; I15-V72 PolarHBondContact O-N 3.29Å; Q17-V72 HydrophobicContact CB-CG2 3.98Å; Q17-V72 HydrophobicContact CG-CG2 3.81Å; V22-V72 HydrophobicContact CG1-CG1 4.35Å; V22-V72 HydrophobicContact CG1-CG2 4.33Å; A26-V72 HydrophobicContact CB-CG1 3.65Å; I35-V72 WeakPolarHBondContact O-CA 3.41Å; V49-V72 HydrophobicContact CG2-CG2 4.06Å; Y70-V72 HydrophobicContact CD2-CG2 3.69Å; Y70-V72 HydrophobicContact CE2-CG2 3.53Å; V72-C74 PolarHBondContact O-N 3.37Å; V72-C74 PolarHBondContact O-SG 3.44Å
73L98.8Very high92Very high1 Ų165.3 Ų65.31%0.00535%0.345CS..EExtended strand (participates in β ladder)trans-76.1123.5174.4-170.869.3000110.3L12 W14 I27 I35 I114 L152L12-L73 HydrophobicContact CB-CD1 4.13Å; L12-L73 HydrophobicContact CD1-CD2 4.43Å; W14-L73 HydrophobicContact CD2-CB 4.27Å; W14-L73 HydrophobicContact CD2-CD1 3.79Å; W14-L73 VanDerWaalsContact CE2-CD1 3.46Å; W14-L73 HydrophobicContact CE3-CB 3.88Å; W14-L73 HydrophobicContact CE3-CD1 4.28Å; W14-L73 HydrophobicContact CG-CD1 4.24Å; W14-L73 HydrophobicContact CH2-CB 3.82Å; W14-L73 HydrophobicContact CH2-CD1 4.24Å; W14-L73 HydrophobicContact CH2-CG 4.42Å; W14-L73 HydrophobicContact CZ2-CB 4.19Å; W14-L73 HydrophobicContact CZ2-CD1 3.71Å; W14-L73 HydrophobicContact CZ2-CD2 4.41Å; W14-L73 HydrophobicContact CZ2-CG 4.33Å; W14-L73 HydrophobicContact CZ3-CB 3.64Å; W14-L73 HydrophobicContact CZ3-CD1 4.49Å; I27-L73 HydrophobicContact CD1-CD2 3.91Å; I27-L73 HydrophobicContact CD1-CG 4.02Å; I27-L73 PolarHBondContact N-O 2.84Å; I35-L73 HydrophobicContact CB-CB 3.99Å; I35-L73 HydrophobicContact CD1-CD2 3.91Å; I35-L73 HydrophobicContact CG2-CB 3.97Å; I35-L73 HydrophobicContact CG2-CD2 4.31Å; I35-L73 PolarHBondContact O-N 3.02Å; L73-I114 HydrophobicContact CD2-CD1 3.73Å; L73-L152 HydrophobicContact CD2-CD2 3.57Å
74C98Very high91.5Very high0 Ų067.2 Ų67.20%035%0.35CS..EExtended strand (participates in β ladder)trans-121.8144.8-176.6-57.90000111.5L12 S13 I15 N25 V72 T76L12-C74 WeakPolarHBondContact CA-O 3.21Å; S13-C74 PolarHBondContact N-O 2.62Å; S13-C74 PolarHBondContact O-N 3.29Å; I15-C74 HydrophobicContact CD1-CB 3.89Å; I15-C74 HydrophobicContact CG1-CB 4.31Å; N25-C74 CarbonylContact O-C 3.53Å; N25-C74 VanDerWaalsContact O-CA 3.29Å; N25-C74 WeakPolarHBondContact O-CA 3.41Å; V72-C74 PolarHBondContact O-N 3.37Å; V72-C74 PolarHBondContact O-SG 3.44Å; C74-T76 HydrophobicContact CB-CG2 4.28Å; C74-T76 PolarHBondContact O-N 2.9Å
75D95.8Very high91.2Very high16 Ų1666.5 Ų66.59%0.08635%0.348CS..EExtended strand (participates in β ladder)trans-79.6107.3169-175.9-6.8000109N25 I27 K77 H84 Y86N25-D75 PolarHBondContact ND2-O 3.19Å; N25-D75 PolarHBondContact O-N 3.17Å; I27-D75 HydrophobicContact CG1-CB 4.39Å; D75-K77 WeakPolarHBondContact OD1-CB 3.28Å; D75-K77 WeakPolarHBondContact OD1-CD 3.33Å; D75-K77 WeakPolarHBondContact OD1-CG 3.31Å; D75-K77 PolarHBondContact OD1-N 2.9Å; D75-K77 IonicContact OD1-NZ 2.9Å; D75-K77 IonicContact OD2-NZ 3.83Å; D75-K77 PolarHBondContact OD2-NZ 3.26Å; D75-H84 IonicContact OD2-CE1 2.98Å; D75-H84 IonicContact OD2-CG 3.63Å; D75-H84 IonicContact OD2-ND1 3.63Å; D75-H84 PolarHBondContact OD2-ND1 3.4Å; D75-Y86 HydrophobicContact CB-CE1 4.32Å
76T94.1Very high91Very high42 Ų4264 Ų6426%0.25834%0.338SS..  trans-111.821.6-176.9550000112.7Q9 C11 S13 C74Q9-T76 PolarHBondContact NE2-O 3.06Å; C11-T76 PolarHBondContact O-N 2.88Å; S13-T76 PolarHBondContact N-OG1 2.76Å; S13-T76 PolarHBondContact OG-OG1 3.21Å; C74-T76 HydrophobicContact CB-CG2 4.28Å; C74-T76 PolarHBondContact O-N 2.9Å
77K91.6Very high90.9Very high62 Ų6263.2 Ų63.227%0.2733%0.333SS..  trans-59.2156.9173.475.6-173.1-179-60.70112.1Q9 C11 D75 Q83Q9-K77 VanDerWaalsContact NE2-C 3.33Å; C11-K77 HydrophobicContact CB-CB 3.83Å; C11-K77 PolarHBondContact O-N 2.01Å; D75-K77 WeakPolarHBondContact OD1-CB 3.28Å; D75-K77 WeakPolarHBondContact OD1-CD 3.33Å; D75-K77 WeakPolarHBondContact OD1-CG 3.31Å; D75-K77 PolarHBondContact OD1-N 2.9Å; D75-K77 IonicContact OD1-NZ 2.9Å; D75-K77 IonicContact OD2-NZ 3.83Å; D75-K77 PolarHBondContact OD2-NZ 3.26Å; K77-Q83 WeakPolarHBondContact CD-O 3.49Å; K77-Q83 VanDerWaalsContact CE-O 3.26Å; K77-Q83 WeakPolarHBondContact CE-O 2.98Å
78L88.5Confident90.8Very high78 Ų7863.2 Ų63.241%0.40833%0.332SS..  trans-65.5148.1170.4-78.3171.4000108.8I4 Q9 Y80I4-L78 HydrophobicContact CD1-CD1 3.73Å; Q9-L78 VanDerWaalsContact CD-N 3.3Å; L78-Y80 HydrophobicContact CB-CD2 3.91Å; L78-Y80 HydrophobicContact CB-CE2 4.41Å; L78-Y80 HydrophobicContact CD1-CD2 4.41Å; L78-Y80 HydrophobicContact CD1-CE2 4.48Å; L78-Y80 PolarHBondContact O-N 3.46Å
79P83.2Confident90.8Very high111 Ų11162.4 Ų62.472%0.72133%0.326SS*.SBendtrans-70.77.5-172.529.8-36.8000114.7G81P79-G81 PolarHBondContact O-N 3.39Å
80Y74.7Confident90.8Very high202 Ų20265.3 Ų65.379%0.79233%0.327SS*.SBendtrans-83.694.3-179.3-56.5-67.6000110.5L78L78-Y80 HydrophobicContact CB-CD2 3.91Å; L78-Y80 HydrophobicContact CB-CE2 4.41Å; L78-Y80 HydrophobicContact CD1-CD2 4.41Å; L78-Y80 HydrophobicContact CD1-CE2 4.48Å; L78-Y80 PolarHBondContact O-N 3.46Å
81G70.8Confident90.8Very high46 Ų4667.2 Ų67.247%0.47434%0.336SS..SBendtrans114.8146.6171.100000113.6P79 Q83P79-G81 PolarHBondContact O-N 3.39Å; G81-Q83 VanDerWaalsContact C-N 3.31Å; G81-Q83 PolarHBondContact O-N 2.73Å
82P67.6Low90.8Very high128 Ų12866.1 Ų66.183%0.83134%0.335SS*.SBendtrans-78.4-11.4-170.130.5-35.2000114.1
83Q81.4Confident90.7Very high159 Ų15971 Ų7174%0.74336%0.361SS*.  trans-94.3135.8-168.3-66.4-1762.500112.4K77 G81K77-Q83 WeakPolarHBondContact CD-O 3.49Å; K77-Q83 VanDerWaalsContact CE-O 3.26Å; K77-Q83 WeakPolarHBondContact CE-O 2.98Å; G81-Q83 VanDerWaalsContact C-N 3.31Å; G81-Q83 PolarHBondContact O-N 2.73Å
84H89.1Confident90.6Very high95 Ų9571 Ų7144%0.4436%0.362SS..  trans-61.8152.1165.9-60.8-67.1000110.5D75 Y86D75-H84 IonicContact OD2-CE1 2.98Å; D75-H84 IonicContact OD2-CG 3.63Å; D75-H84 IonicContact OD2-ND1 3.63Å; D75-H84 PolarHBondContact OD2-ND1 3.4Å; H84-Y86 HydrophobicContact CB-CD1 3.86Å; H84-Y86 HydrophobicContact CB-CE1 3.71Å; H84-Y86 HydrophobicContact CB-CG 4.38Å; H84-Y86 AromaticContact CG-CE1 3.84Å; H84-Y86 AromaticContact CG-CZ 3.98Å; H84-Y86 AromaticContact ND1-CE1 3.76Å; H84-Y86 PolarHBondContact O-N 2.84Å
85C90.6Very high90.6Very high12 Ų1277.3 Ų77.38%0.08139%0.387CS..SBendtrans-87.111174.273.60000113.4C11 L154 I155C11-C85 HydrophobicContact CB-CB 3.63Å; C11-C85 WeakPolarHBondContact CB-SG 3.13Å; C11-C85 WeakPolarHBondContact SG-CB 3.37Å; C11-C85 CovalentContact SG-SG 2.01Å; C11-C85 PolarHBondContact SG-SG 3.02Å; C85-L154 WeakPolarHBondContact O-CA 3.39Å; C85-I155 PolarHBondContact O-N 2.96Å
86Y95.2Very high90.8Very high29 Ų2977.4 Ų77.411%0.11439%0.388CS..EExtended strand (participates in β ladder)trans-137.8160-175.568.8-94.2000110.8L12 I27 D75 H84 L152 V153 I155L12-Y86 HydrophobicContact CD2-CD1 3.99Å; I27-Y86 HydrophobicContact CD1-CD1 3.76Å; I27-Y86 HydrophobicContact CD1-CE1 3.38Å; I27-Y86 HydrophobicContact CD1-CE2 4.29Å; I27-Y86 HydrophobicContact CD1-CG 4.36Å; I27-Y86 HydrophobicContact CG1-CE1 3.76Å; I27-Y86 HydrophobicContact CG2-CE2 3.92Å; D75-Y86 HydrophobicContact CB-CE1 4.32Å; H84-Y86 HydrophobicContact CB-CD1 3.86Å; H84-Y86 HydrophobicContact CB-CE1 3.71Å; H84-Y86 HydrophobicContact CB-CG 4.38Å; H84-Y86 AromaticContact CG-CE1 3.84Å; H84-Y86 AromaticContact CG-CZ 3.98Å; H84-Y86 AromaticContact ND1-CE1 3.76Å; H84-Y86 PolarHBondContact O-N 2.84Å; Y86-L152 HydrophobicContact CD2-CD1 3.4Å; Y86-L152 HydrophobicContact CE2-CD1 4.1Å; Y86-L152 HydrophobicContact CG-CD1 4.01Å; Y86-V153 CarbonylContact C-O 3.4Å; Y86-V153 WeakPolarHBondContact CA-O 3.49Å; Y86-V153 WeakPolarHBondContact CB-O 3.22Å; Y86-I155 WeakPolarHBondContact O-CD1 3.19Å
87K96.4Very high91Very high98 Ų9875.9 Ų75.943%0.42638%0.378SS..EExtended strand (participates in β ladder)trans-147.8170.6170.360.9178.2177.4158.10109.9E89 V153 I155K87-E89 HydrophobicContact CD-CG 4.47Å; K87-E89 WeakPolarHBondContact CE-OE1 3.29Å; K87-E89 HydrophobicContact CG-CG 4.49Å; K87-E89 IonicContact NZ-OE1 2.62Å; K87-E89 PolarHBondContact NZ-OE1 3.12Å; K87-V153 HydrophobicContact CD-CG2 4.33Å; K87-V153 HydrophobicContact CG-CG2 3.5Å; K87-V153 PolarHBondContact N-O 2.86Å; K87-V153 PolarHBondContact O-N 2.97Å; K87-I155 HydrophobicContact CB-CD1 4.18Å; K87-I155 HydrophobicContact CB-CG1 4.18Å; K87-I155 HydrophobicContact CD-CG1 4.06Å; K87-I155 HydrophobicContact CG-CD1 4.36Å; K87-I155 HydrophobicContact CG-CG1 3.85Å
88W98.1Very high91.2Very high43 Ų4381 Ų8116%0.16340%0.401CS..EExtended strand (participates in β ladder)trans-103.9132.7173.1-66.596.4000109.6A29 I35 I114 R116 D150 V151 L152A29-W88 HydrophobicContact CB-CZ2 4.12Å; I35-W88 HydrophobicContact CD1-CH2 4.13Å; I35-W88 HydrophobicContact CD1-CZ2 3.94Å; W88-I114 HydrophobicContact CH2-CG2 3.84Å; W88-I114 HydrophobicContact CZ3-CG2 4.24Å; W88-R116 HydrophobicContact CD2-CG 4.08Å; W88-R116 VanDerWaalsContact CD2-NE 3.34Å; W88-R116 HydrophobicContact CE3-CB 4.5Å; W88-R116 HydrophobicContact CE3-CG 3.65Å; W88-R116 HydrophobicContact CH2-CB 3.96Å; W88-R116 HydrophobicContact CH2-CG 3.88Å; W88-R116 HydrophobicContact CZ2-CG 4.29Å; W88-R116 HydrophobicContact CZ3-CB 3.9Å; W88-R116 HydrophobicContact CZ3-CG 3.55Å; W88-D150 HydrophobicContact CB-CB 4.2Å; W88-D150 HydrophobicContact CD2-CB 4.5Å; W88-D150 HydrophobicContact CE3-CB 3.89Å; W88-V151 WeakPolarHBondContact CA-O 3.46Å; W88-V151 VanDerWaalsContact CE3-C 3.49Å; W88-L152 HydrophobicContact CD2-CB 4.41Å; W88-L152 HydrophobicContact CD2-CD1 3.93Å; W88-L152 HydrophobicContact CE3-CB 3.94Å; W88-L152 HydrophobicContact CE3-CD1 4.32Å; W88-L152 VanDerWaalsContact CE3-N 3.35Å; W88-L152 HydrophobicContact CG-CD1 4.47Å; W88-L152 HydrophobicContact CH2-CB 3.92Å; W88-L152 HydrophobicContact CH2-CD1 4.22Å; W88-L152 HydrophobicContact CZ2-CB 4.37Å; W88-L152 HydrophobicContact CZ2-CD1 3.8Å; W88-L152 HydrophobicContact CZ3-CB 3.68Å; W88-L152 HydrophobicContact CZ3-CD1 4.46Å
89E98.3Very high91.6Very high56 Ų5683 Ų8326%0.26240%0.404SS..EExtended strand (participates in β ladder)trans-120.8130.4176.9-69-171.2172.500110.9K87 H91 D150 V151 V153K87-E89 HydrophobicContact CD-CG 4.47Å; K87-E89 WeakPolarHBondContact CE-OE1 3.29Å; K87-E89 HydrophobicContact CG-CG 4.49Å; K87-E89 IonicContact NZ-OE1 2.62Å; K87-E89 PolarHBondContact NZ-OE1 3.12Å; E89-H91 PolarHBondContact O-CD2 2.95Å; E89-H91 IonicContact OE2-NE2 3.16Å; E89-D150 CarbonylContact O-C 3.46Å; E89-D150 WeakPolarHBondContact O-CA 3.5Å; E89-V151 PolarHBondContact N-O 2.89Å; E89-V151 PolarHBondContact O-N 3.14Å; E89-V153 HydrophobicContact CB-CG1 4.47Å; E89-V153 HydrophobicContact CG-CG1 4.42Å; E89-V153 HydrophobicContact CG-CG2 3.77Å
90R98.6Very high92.3Very high125 Ų12578.5 Ų78.547%0.47238%0.376SS..EExtended strand (participates in β ladder)trans-78.1123.4-177.2-169.169.1167.1690.5110.9E117 H148 Y149 D150R90-E117 IonicContact CZ-OE2 3.21Å; R90-E117 IonicContact NH2-OE2 3.63Å; R90-E117 PolarHBondContact NH2-OE2 2.92Å; R90-H148 VanDerWaalsContact NH1-CB 3.3Å; R90-Y149 VanDerWaalsContact NH1-N 3.13Å; R90-D150 WeakPolarHBondContact CD-OD1 3.35Å
91H98.6Very high93.4Very high45 Ų4569.5 Ų69.521%0.20834%0.342CS..EExtended strand (participates in β ladder)trans-140.5-175.7177.3-71.3-69.6000111.8E89 Y95 Y149 V151E89-H91 PolarHBondContact O-CD2 2.95Å; E89-H91 IonicContact OE2-NE2 3.16Å; H91-Y95 HydrophobicContact CB-CD1 3.99Å; H91-Y95 AromaticContact CE1-CD1 3.64Å; H91-Y95 AromaticContact CE1-CE1 3.36Å; H91-Y95 WeakPolarHBondContact CE1-CE1 3.1Å; H91-Y95 AromaticContact CG-CD1 3.5Å; H91-Y95 VanDerWaalsContact CG-CD1 3.5Å; H91-Y95 AromaticContact ND1-CD1 3.13Å; H91-Y95 WeakPolarHBondContact ND1-CD1 3.47Å; H91-Y95 AromaticContact ND1-CE1 3.38Å; H91-Y95 WeakPolarHBondContact ND1-CE1 3.19Å; H91-Y95 AromaticContact NE2-CE1 3.97Å; H91-Y149 HydrophobicContact CB-CE2 4.13Å; H91-Y149 PolarHBondContact N-O 2.94Å; H91-Y149 PolarHBondContact O-N 3.3Å; H91-Y149 VanDerWaalsContact O-N 3.14Å; H91-V151 HydrophobicContact CB-CG2 4.36Å
92S98.3Very high94.7Very high40 Ų4071 Ų7128%0.2834%0.341SS..EExtended strand (participates in β ladder)trans-158.8164.8-174.256.20000112.8G94 Y95 N147S92-G94 VanDerWaalsContact C-N 3.29Å; S92-G94 PolarHBondContact O-N 3.27Å; S92-Y95 VanDerWaalsContact O-CB 3.25Å; S92-Y95 WeakPolarHBondContact O-CB 3.26Å; S92-Y95 PolarHBondContact O-N 2.81Å; S92-N147 CarbonylContact C-O 3.54Å; S92-N147 WeakPolarHBondContact CA-O 3.26Å; S92-N147 WeakPolarHBondContact CB-O 3.46Å
93N97.7Very high96.2Very high102 Ų10264.9 Ų64.955%0.54530%0.302SS..THydrogen-bonded Turntrans55.637.7167.2-54-43.5000114.3Y95 G133 N147N93-Y95 VanDerWaalsContact C-N 3.26Å; N93-Y95 PolarHBondContact O-N 3.12Å; N93-G133 VanDerWaalsContact C-C 3.48Å; N93-G133 CarbonylContact C-O 3.51Å; N93-G133 WeakPolarHBondContact CA-O 3.25Å; N93-N147 PolarHBondContact N-O 2.89Å
94G96.8Very high97Very high3 Ų357.6 Ų57.63%0.03127%0.27CS..THydrogen-bonded Turntrans80.8-1.9179.400000114.5S92 V96 G133 Y149S92-G94 VanDerWaalsContact C-N 3.29Å; S92-G94 PolarHBondContact O-N 3.27Å; G94-V96 PolarHBondContact O-N 2.68Å; G94-G133 VanDerWaalsContact CA-C 3.43Å; G94-G133 VanDerWaalsContact N-C 3.29Å; G94-G133 PolarHBondContact N-O 2.9Å; G94-Y149 WeakPolarHBondContact CA-OH 3.24Å; G94-Y149 PolarHBondContact N-OH 2.98Å
95Y98.4Very high97.5Very high131 Ų13156.6 Ų56.651%0.51427%0.267SS..  trans-60.4131.4175.9-175.3-90.5000111.4H91 S92 N93 P97 Y149H91-Y95 HydrophobicContact CB-CD1 3.99Å; H91-Y95 AromaticContact CE1-CD1 3.64Å; H91-Y95 AromaticContact CE1-CE1 3.36Å; H91-Y95 WeakPolarHBondContact CE1-CE1 3.1Å; H91-Y95 AromaticContact CG-CD1 3.5Å; H91-Y95 VanDerWaalsContact CG-CD1 3.5Å; H91-Y95 AromaticContact ND1-CD1 3.13Å; H91-Y95 WeakPolarHBondContact ND1-CD1 3.47Å; H91-Y95 AromaticContact ND1-CE1 3.38Å; H91-Y95 WeakPolarHBondContact ND1-CE1 3.19Å; H91-Y95 AromaticContact NE2-CE1 3.97Å; S92-Y95 VanDerWaalsContact O-CB 3.25Å; S92-Y95 WeakPolarHBondContact O-CB 3.26Å; S92-Y95 PolarHBondContact O-N 2.81Å; N93-Y95 VanDerWaalsContact C-N 3.26Å; N93-Y95 PolarHBondContact O-N 3.12Å; Y95-P97 HydrophobicContact CE1-CB 4.08Å; Y95-Y149 PolarHBondContact N-OH 2.9Å; Y95-Y149 PolarHBondContact O-OH 2.9Å
96V98.5Very high97.9Very high19 Ų1956.5 Ų56.512%0.11527%0.266CS..  trans-117.3116.6174.9-178.40000109.1G94 A100 Y113 V128 E130G94-V96 PolarHBondContact O-N 2.68Å; V96-A100 HydrophobicContact CG1-CB 3.42Å; V96-A100 VanDerWaalsContact CG1-CB 3.42Å; V96-Y113 HydrophobicContact CB-CD2 4.31Å; V96-Y113 HydrophobicContact CB-CE2 4.19Å; V96-Y113 HydrophobicContact CG1-CD1 3.78Å; V96-Y113 HydrophobicContact CG1-CD2 3.76Å; V96-Y113 HydrophobicContact CG1-CE1 3.73Å; V96-Y113 HydrophobicContact CG1-CE2 3.72Å; V96-Y113 HydrophobicContact CG1-CG 3.77Å; V96-Y113 HydrophobicContact CG2-CD2 3.55Å; V96-Y113 HydrophobicContact CG2-CE2 3.65Å; V96-Y113 HydrophobicContact CG2-CG 4.26Å; V96-V128 HydrophobicContact CG2-CG1 3.93Å; V96-E130 HydrophobicContact CG2-CB 4.03Å; V96-E130 HydrophobicContact CG2-CG 4.23Å
97P97.9Very high98Very high9 Ų959.3 Ų59.36%0.05829%0.29CS..  trans-69161177.528-35.2000112.5Y95 Y99 A100 V151 V153Y95-P97 HydrophobicContact CE1-CB 4.08Å; P97-Y99 PolarHBondContact O-N 2.69Å; P97-A100 HydrophobicContact CG-CB 4.48Å; P97-A100 WeakPolarHBondContact O-CB 3.22Å; P97-A100 PolarHBondContact O-N 2.89Å; P97-V151 HydrophobicContact CG-CB 4.1Å; P97-V151 HydrophobicContact CG-CG1 4.17Å; P97-V153 HydrophobicContact CB-CG1 4.22Å; P97-V153 HydrophobicContact CG-CG1 3.45Å; P97-V153 VanDerWaalsContact CG-CG1 3.45Å
98K96.8Very high98Very high170 Ų17058 Ų5874%0.73929%0.293SS*.THydrogen-bonded Turntrans-56.8142.8170.4-72.2-175178.9177.90110.2A100K98-A100 PolarHBondContact O-N 2.73Å
99Y95.9Very high98Very high120 Ų12062.1 Ų62.147%0.47132%0.318SS..THydrogen-bonded Turntrans66.117.3178.8-43.6-63.1000114.6P97 V101 V153 L154 K156P97-Y99 PolarHBondContact O-N 2.69Å; Y99-V101 PolarHBondContact O-N 2.93Å; Y99-V153 WeakPolarHBondContact O-CA 3.43Å; Y99-L154 PolarHBondContact O-N 2.63Å; Y99-K156 HydrophobicContact CE2-CB 4.35Å; Y99-K156 HydrophobicContact CE2-CD 3.95Å; Y99-K156 PolarHBondContact OH-NZ 3.49Å; Y99-K156 VanDerWaalsContact OH-NZ 3.17Å
100A98.3Very high98Very high16 Ų1662.6 Ų62.613%0.13232%0.321CS..BIsolated β-bridgetrans-53.6136.1167.500000111.1V96 P97 K98 V102 Y113 V151 L152 V153V96-A100 HydrophobicContact CG1-CB 3.42Å; V96-A100 VanDerWaalsContact CG1-CB 3.42Å; P97-A100 HydrophobicContact CG-CB 4.48Å; P97-A100 WeakPolarHBondContact O-CB 3.22Å; P97-A100 PolarHBondContact O-N 2.89Å; K98-A100 PolarHBondContact O-N 2.73Å; A100-V102 PolarHBondContact O-N 3.33Å; A100-Y113 HydrophobicContact CB-CD1 3.54Å; A100-Y113 HydrophobicContact CB-CE1 4.01Å; A100-Y113 HydrophobicContact CB-CG 4.24Å; A100-V151 HydrophobicContact CB-CG1 3.9Å; A100-L152 WeakPolarHBondContact CA-O 3Å; A100-V153 HydrophobicContact CB-CG1 4.47Å
101V98.2Very high98Very high14 Ų1459 Ų599%0.08531%0.314CS..  trans-76.1117.3178.7-179.60000108.4L12 Y99 G103 I114 L152 L154L12-V101 HydrophobicContact CD1-CG1 4.38Å; L12-V101 HydrophobicContact CD1-CG2 4.05Å; Y99-V101 PolarHBondContact O-N 2.93Å; V101-G103 PolarHBondContact O-N 3.48Å; V101-I114 HydrophobicContact CB-CD1 4.12Å; V101-I114 HydrophobicContact CG1-CD1 3.68Å; V101-I114 PolarHBondContact O-N 2.99Å; V101-L152 HydrophobicContact CB-CB 4.48Å; V101-L152 HydrophobicContact CB-CD2 4.1Å; V101-L152 HydrophobicContact CB-CG 4.33Å; V101-L152 HydrophobicContact CG1-CD2 4.37Å; V101-L152 HydrophobicContact CG2-CD2 3.97Å; V101-L152 HydrophobicContact CG2-CG 3.96Å; V101-L152 PolarHBondContact N-O 3.41Å; V101-L154 HydrophobicContact CG2-CD2 4.13Å; V101-L154 HydrophobicContact CG2-CG 3.97Å
102V98.6Very high98Very high76 Ų7657 Ų5746%0.46130%0.304SS..EExtended strand (participates in β ladder)trans-68.8114.2169.4-179.50000107.9A100 G104 P111 Y113A100-V102 PolarHBondContact O-N 3.33Å; V102-G104 WeakPolarHBondContact CG1-O 3.33Å; V102-P111 HydrophobicContact CG1-CB 4.35Å; V102-P111 HydrophobicContact CG2-CB 4.44Å; V102-Y113 HydrophobicContact CG2-CD1 4.18Å; V102-Y113 HydrophobicContact CG2-CE1 3.81Å
103G98.7Very high98Very high1 Ų156.7 Ų56.71%0.0130%0.297CS..EExtended strand (participates in β ladder)trans-96.6-14.6176.800000113.4R37 V101 L112R37-G103 VanDerWaalsContact CD-O 3.25Å; R37-G103 WeakPolarHBondContact CD-O 3.19Å; V101-G103 PolarHBondContact O-N 3.48Å; G103-L112 PolarHBondContact N-O 2.95Å
104G98.7Very high98.1Very high6 Ų651.8 Ų51.86%0.06227%0.271CS..EExtended strand (participates in β ladder)trans-168.8179.8-172.800000113.1V44 V102 L112V44-G104 CarbonylContact O-C 3.48Å; V44-G104 WeakPolarHBondContact O-CA 3.44Å; V102-G104 WeakPolarHBondContact CG1-O 3.33Å; G104-L112 PolarHBondContact N-O 3.24Å; G104-L112 VanDerWaalsContact N-O 3.12Å; G104-L112 PolarHBondContact O-N 2.93Å
105I98.8Very high98.2Very high74 Ų7451.7 Ų51.738%0.37927%0.27SS..EExtended strand (participates in β ladder)trans-152.8139.6179-165.3170.3000108.6D43 V44 N109 E110D43-I105 WeakPolarHBondContact CA-O 3.41Å; V44-I105 PolarHBondContact N-O 3.27Å; V44-I105 PolarHBondContact O-N 3.19Å; I105-N109 HydrophobicContact CD1-CB 4.4Å; I105-E110 CarbonylContact C-O 3.54Å; I105-E110 WeakPolarHBondContact CA-O 3.15Å; I105-E110 WeakPolarHBondContact CG1-O 3.37Å
106T98.6Very high98.2Very high9 Ų947.3 Ų47.36%0.05525%0.252CS..  trans-77.3162.7172.767.70000110.7D43 S108 N109 E110 L112D43-T106 WeakPolarHBondContact OD1-CA 3.48Å; T106-S108 PolarHBondContact O-N 3.38Å; T106-S108 PolarHBondContact OG1-N 3.46Å; T106-S108 PolarHBondContact OG1-OG 3.01Å; T106-N109 PolarHBondContact O-N 3.35Å; T106-N109 PolarHBondContact OG1-N 2.98Å; T106-E110 HydrophobicContact CG2-CB 4.13Å; T106-E110 PolarHBondContact N-O 2.81Å; T106-E110 WeakPolarHBondContact OG1-CB 3.49Å; T106-E110 PolarHBondContact OG1-N 3.32Å; T106-E110 PolarHBondContact OG1-O 3.48Å; T106-L112 HydrophobicContact CG2-CD1 4.18Å; T106-L112 HydrophobicContact CG2-CD2 4.04Å; T106-L112 HydrophobicContact CG2-CG 4.13Å
107S97.6Very high98.2Very high88 Ų8847.5 Ų47.562%0.61525%0.252SS*.THydrogen-bonded Turntrans-59.7-20.7169.950.10000113.4D43 N109D43-S107 WeakPolarHBondContact OD1-CB 3.26Å; D43-S107 PolarHBondContact OD1-N 2.87Å; D43-S107 PolarHBondContact OD1-OG 2.81Å; S107-N109 VanDerWaalsContact C-N 3.32Å
108S97.3Very high98.1Very high72 Ų7250.8 Ų50.850%0.50327%0.266SS..THydrogen-bonded Turntrans-85.25.3171.756.80000114.3T106 E110T106-S108 PolarHBondContact O-N 3.38Å; T106-S108 PolarHBondContact OG1-N 3.46Å; T106-S108 PolarHBondContact OG1-OG 3.01Å; S108-E110 PolarHBondContact OG-OE2 2.81Å
109N97.7Very high98.1Very high129 Ų12943.3 Ų43.369%0.6923%0.234SC*.SBendtrans67.726.1-175-58.4-70.5000115.3I105 T106 S107I105-N109 HydrophobicContact CD1-CB 4.4Å; T106-N109 PolarHBondContact O-N 3.35Å; T106-N109 PolarHBondContact OG1-N 2.98Å; S107-N109 VanDerWaalsContact C-N 3.32Å
110E98Very high98.1Very high66 Ų6643.8 Ų43.831%0.30825%0.245SC..  trans-87.2128.7171.7-64.5178.9104.900110.3I105 T106 S108 H129 S131I105-E110 CarbonylContact C-O 3.54Å; I105-E110 WeakPolarHBondContact CA-O 3.15Å; I105-E110 WeakPolarHBondContact CG1-O 3.37Å; T106-E110 HydrophobicContact CG2-CB 4.13Å; T106-E110 PolarHBondContact N-O 2.81Å; T106-E110 WeakPolarHBondContact OG1-CB 3.49Å; T106-E110 PolarHBondContact OG1-N 3.32Å; T106-E110 PolarHBondContact OG1-O 3.48Å; S108-E110 PolarHBondContact OG-OE2 2.81Å; E110-H129 IonicContact OE2-CE1 3.08Å; E110-S131 WeakPolarHBondContact OE1-CB 3.49Å; E110-S131 PolarHBondContact OE1-OG 3.39Å
111P98.6Very high97.8Very high50 Ų5045.9 Ų45.933%0.32527%0.268SS..EExtended strand (participates in β ladder)trans-70.6139.6178.628.8-34000111.4V102 Y113V102-P111 HydrophobicContact CG1-CB 4.35Å; V102-P111 HydrophobicContact CG2-CB 4.44Å; P111-Y113 HydrophobicContact CB-CE1 4.47Å; P111-Y113 HydrophobicContact CB-CE2 4.14Å; P111-Y113 HydrophobicContact CG-CE2 3.99Å; P111-Y113 WeakPolarHBondContact CG-OH 3.4Å
112L98.9Very high97.6Very high1 Ų150.2 Ų50.21%0.00529%0.287CS..EExtended strand (participates in β ladder)trans-109.5129.6172-60.2175.9000109.5I45 P46 G103 G104 T106 K127 H129I45-L112 HydrophobicContact CG1-CD1 4.44Å; P46-L112 HydrophobicContact CG-CB 4.05Å; G103-L112 PolarHBondContact N-O 2.95Å; G104-L112 PolarHBondContact N-O 3.24Å; G104-L112 VanDerWaalsContact N-O 3.12Å; G104-L112 PolarHBondContact O-N 2.93Å; T106-L112 HydrophobicContact CG2-CD1 4.18Å; T106-L112 HydrophobicContact CG2-CD2 4.04Å; T106-L112 HydrophobicContact CG2-CG 4.13Å; L112-K127 HydrophobicContact CB-CB 4.45Å; L112-K127 HydrophobicContact CD1-CD 4.03Å; L112-K127 HydrophobicContact CD2-CD 4.24Å; L112-H129 HydrophobicContact CD2-CB 4.26Å; L112-H129 VanDerWaalsContact CD2-CD2 3.43Å; L112-H129 WeakPolarHBondContact CD2-CD2 3.36Å
113Y98.9Very high97.5Very high34 Ų3448.4 Ų48.413%0.13327%0.272CS..EExtended strand (participates in β ladder)trans-105.4149.9-176.9-53-87.8000111.1V96 A100 V102 P111 A115 K127 V128V96-Y113 HydrophobicContact CB-CD2 4.31Å; V96-Y113 HydrophobicContact CB-CE2 4.19Å; V96-Y113 HydrophobicContact CG1-CD1 3.78Å; V96-Y113 HydrophobicContact CG1-CD2 3.76Å; V96-Y113 HydrophobicContact CG1-CE1 3.73Å; V96-Y113 HydrophobicContact CG1-CE2 3.72Å; V96-Y113 HydrophobicContact CG1-CG 3.77Å; V96-Y113 HydrophobicContact CG2-CD2 3.55Å; V96-Y113 HydrophobicContact CG2-CE2 3.65Å; V96-Y113 HydrophobicContact CG2-CG 4.26Å; A100-Y113 HydrophobicContact CB-CD1 3.54Å; A100-Y113 HydrophobicContact CB-CE1 4.01Å; A100-Y113 HydrophobicContact CB-CG 4.24Å; V102-Y113 HydrophobicContact CG2-CD1 4.18Å; V102-Y113 HydrophobicContact CG2-CE1 3.81Å; P111-Y113 HydrophobicContact CB-CE1 4.47Å; P111-Y113 HydrophobicContact CB-CE2 4.14Å; P111-Y113 HydrophobicContact CG-CE2 3.99Å; P111-Y113 WeakPolarHBondContact CG-OH 3.4Å; Y113-A115 PolarHBondContact O-N 2.91Å; Y113-K127 CarbonylContact O-C 3.57Å; Y113-K127 VanDerWaalsContact O-CA 3.29Å; Y113-K127 WeakPolarHBondContact O-CA 3.35Å; Y113-V128 PolarHBondContact N-O 2.79Å; Y113-V128 PolarHBondContact O-N 2.97Å
114I98.9Very high97.5Very high0 Ų048.4 Ų48.40%027%0.272CS..EExtended strand (participates in β ladder)trans-75.7121.4-177.8-58.9159.3000109.6W14 I35 P46 L73 W88 V101 V125 L152W14-I114 HydrophobicContact CH2-CD1 4.14Å; W14-I114 HydrophobicContact CZ2-CD1 4.04Å; I35-I114 HydrophobicContact CD1-CG2 4.11Å; I35-I114 HydrophobicContact CG1-CG2 4.25Å; I35-I114 HydrophobicContact CG2-CD1 3.98Å; I35-I114 HydrophobicContact CG2-CG1 4.24Å; I35-I114 HydrophobicContact CG2-CG2 3.87Å; P46-I114 HydrophobicContact CB-CG1 4.34Å; L73-I114 HydrophobicContact CD2-CD1 3.73Å; W88-I114 HydrophobicContact CH2-CG2 3.84Å; W88-I114 HydrophobicContact CZ3-CG2 4.24Å; V101-I114 HydrophobicContact CB-CD1 4.12Å; V101-I114 HydrophobicContact CG1-CD1 3.68Å; V101-I114 PolarHBondContact O-N 2.99Å; I114-V125 HydrophobicContact CG2-CG1 3.98Å; I114-L152 HydrophobicContact CB-CB 4.04Å; I114-L152 HydrophobicContact CD1-CD2 3.79Å; I114-L152 HydrophobicContact CG2-CB 4.21Å; I114-L152 HydrophobicContact CG2-CD2 4.49Å; I114-L152 PolarHBondContact O-N 3.25Å
115A98.9Very high97.5Very high0 Ų048.1 Ų48.10%027%0.269CS..EExtended strand (participates in β ladder)trans-114.6152.3175.700000110.9Y113 V125 G126 V128 A135 F137 Y149 D150Y113-A115 PolarHBondContact O-N 2.91Å; A115-V125 CarbonylContact O-C 3.37Å; A115-V125 WeakPolarHBondContact O-CA 3.42Å; A115-V125 WeakPolarHBondContact O-CG1 3.43Å; A115-G126 PolarHBondContact N-O 3.47Å; A115-G126 PolarHBondContact O-N 2.82Å; A115-V128 HydrophobicContact CB-CG2 3.71Å; A115-A135 HydrophobicContact CB-CB 4.14Å; A115-F137 HydrophobicContact CB-CE1 3.93Å; A115-F137 HydrophobicContact CB-CZ 3.7Å; A115-Y149 HydrophobicContact CB-CD2 4.5Å; A115-D150 CarbonylContact C-O 3.07Å; A115-D150 VanDerWaalsContact CA-O 3.26Å; A115-D150 WeakPolarHBondContact CA-O 3.01Å
116R98.7Very high97.5Very high40 Ų4044.6 Ų44.615%0.15125%0.251CS..EExtended strand (participates in β ladder)trans-133.5151161.872.1179.3-173178.3-3.3111.2A29 W88 R123 V124 V125 D150A29-R116 WeakPolarHBondContact O-CD 3.43Å; A29-R116 PolarHBondContact O-NH1 3.31Å; W88-R116 HydrophobicContact CD2-CG 4.08Å; W88-R116 VanDerWaalsContact CD2-NE 3.34Å; W88-R116 HydrophobicContact CE3-CB 4.5Å; W88-R116 HydrophobicContact CE3-CG 3.65Å; W88-R116 HydrophobicContact CH2-CB 3.96Å; W88-R116 HydrophobicContact CH2-CG 3.88Å; W88-R116 HydrophobicContact CZ2-CG 4.29Å; W88-R116 HydrophobicContact CZ3-CB 3.9Å; W88-R116 HydrophobicContact CZ3-CG 3.55Å; R116-R123 VanDerWaalsContact NE-NH1 3.12Å; R116-V124 CarbonylContact C-O 3.58Å; R116-V124 WeakPolarHBondContact CA-O 3.49Å; R116-V125 HydrophobicContact CB-CG2 4.45Å; R116-D150 HydrophobicContact CG-CB 3.62Å; R116-D150 IonicContact CZ-OD2 3.8Å; R116-D150 PolarHBondContact N-O 3.01Å; R116-D150 IonicContact NE-OD2 3.49Å; R116-D150 PolarHBondContact NE-OD2 3.22Å; R116-D150 IonicContact NH2-OD2 3.9Å; R116-D150 PolarHBondContact NH2-OD2 3.25Å; R116-D150 VanDerWaalsContact NH2-OD2 3.08Å; R116-D150 PolarHBondContact O-N 3.23Å
117E98.2Very high97.5Very high23 Ų2344.7 Ų44.711%0.10725%0.251CS..EExtended strand (participates in β ladder)trans-152.4165.9171.8-171.950-74.200109.8R90 V124 F137 M146 H148R90-E117 IonicContact CZ-OE2 3.21Å; R90-E117 IonicContact NH2-OE2 3.63Å; R90-E117 PolarHBondContact NH2-OE2 2.92Å; E117-V124 PolarHBondContact N-O 3.03Å; E117-V124 PolarHBondContact O-N 3.06Å; E117-F137 HydrophobicContact CB-CE1 4.11Å; E117-F137 HydrophobicContact CB-CE2 3.99Å; E117-F137 HydrophobicContact CB-CZ 3.69Å; E117-M146 HydrophobicContact CG-CE 3.81Å; E117-H148 VanDerWaalsContact OE2-O 3.06Å
118H97Very high97.5Very high77 Ų7740.5 Ų40.536%0.35622%0.221SC..EExtended strand (participates in β ladder)trans-90.2129.2166.5-64.188.3000111.1E122 R123H118-E122 CarbonylContact C-O 3.55Å; H118-E122 WeakPolarHBondContact CA-O 3.43Å; H118-R123 PolarHBondContact CE1-NE 2.68Å; H118-R123 PolarHBondContact CE1-NH2 2.81Å; H118-R123 PolarHBondContact NE2-NE 2.83Å; H118-R123 PolarHBondContact NE2-NH2 2.7Å
119I96.9Very high97.6Very high13 Ų1337.7 Ų37.77%0.06720%0.2CC..EExtended strand (participates in β ladder)trans-124.3119.8171.9-58.3169000107G121 E122 V124 F137 Y139 R144I119-G121 PolarHBondContact O-N 3.43Å; I119-G121 VanDerWaalsContact O-N 3.15Å; I119-E122 PolarHBondContact N-O 2.87Å; I119-E122 PolarHBondContact O-N 2.9Å; I119-V124 HydrophobicContact CB-CG2 4.11Å; I119-V124 HydrophobicContact CD1-CB 4.18Å; I119-V124 HydrophobicContact CD1-CG1 4.38Å; I119-V124 HydrophobicContact CD1-CG2 4.08Å; I119-V124 HydrophobicContact CG1-CG2 4.26Å; I119-F137 HydrophobicContact CD1-CB 3.57Å; I119-F137 HydrophobicContact CD1-CD2 4.46Å; I119-F137 HydrophobicContact CD1-CG 4.05Å; I119-Y139 HydrophobicContact CB-CD1 4.29Å; I119-Y139 HydrophobicContact CB-CD2 4.25Å; I119-Y139 HydrophobicContact CB-CE2 4.46Å; I119-Y139 HydrophobicContact CB-CG 4.16Å; I119-Y139 HydrophobicContact CD1-CG 4.33Å; I119-Y139 HydrophobicContact CG2-CD1 3.43Å; I119-Y139 VanDerWaalsContact CG2-CD1 3.43Å; I119-Y139 HydrophobicContact CG2-CD2 4.26Å; I119-Y139 HydrophobicContact CG2-CE1 3.61Å; I119-Y139 HydrophobicContact CG2-CE2 4.4Å; I119-Y139 HydrophobicContact CG2-CG 3.79Å; I119-R144 HydrophobicContact CD1-CB 4.08Å; I119-R144 HydrophobicContact CD1-CG 4.33Å
120N94.9Very high97.6Very high131 Ų13136.5 Ų36.570%0.70119%0.19SC*.THydrogen-bonded Turntrans50.337.7-178.6-59.5-21.4000114.4E122 Y139N120-E122 VanDerWaalsContact C-N 3.32Å; N120-E122 PolarHBondContact O-N 2.9Å; N120-Y139 HydrophobicContact CB-CE1 4.41Å; N120-Y139 WeakPolarHBondContact CB-OH 3.45Å; N120-Y139 WeakPolarHBondContact ND2-CE1 3.33Å
121G92.8Very high97.5Very high59 Ų5936.8 Ų36.861%0.60820%0.2SC*.THydrogen-bonded Turntrans86.9-7.8179.200000115.1I119I119-G121 PolarHBondContact O-N 3.43Å; I119-G121 VanDerWaalsContact O-N 3.15Å
122E93.2Very high97.5Very high106 Ų10638.9 Ų38.950%0.49521%0.205SC..EExtended strand (participates in β ladder)trans-98.1145.3177-68.8176.6-152.500111.7H118 I119 N120 Y139H118-E122 CarbonylContact C-O 3.55Å; H118-E122 WeakPolarHBondContact CA-O 3.43Å; I119-E122 PolarHBondContact N-O 2.87Å; I119-E122 PolarHBondContact O-N 2.9Å; N120-E122 VanDerWaalsContact C-N 3.32Å; N120-E122 PolarHBondContact O-N 2.9Å; E122-Y139 HydrophobicContact CB-CE2 4.27Å; E122-Y139 WeakPolarHBondContact OE2-CE2 3.44Å
123R96Very high97.5Very high37 Ų3740.3 Ų40.314%0.1422%0.22CC..EExtended strand (participates in β ladder)trans-81.5127.3173.5-175.565.266.6144.712.3109.6A29 G30 R116 H118 D150A29-R123 WeakPolarHBondContact O-CG 3.47Å; G30-R123 WeakPolarHBondContact O-CB 3.3Å; R116-R123 VanDerWaalsContact NE-NH1 3.12Å; H118-R123 PolarHBondContact CE1-NE 2.68Å; H118-R123 PolarHBondContact CE1-NH2 2.81Å; H118-R123 PolarHBondContact NE2-NE 2.83Å; H118-R123 PolarHBondContact NE2-NH2 2.7Å; R123-D150 IonicContact NH1-OD2 2.81Å
124V98.3Very high97.4Very high1 Ų138.7 Ų38.71%0.00621%0.213CC..EExtended strand (participates in β ladder)trans-127.7133.5-177.1-169.70000110.1K48 R116 E117 I119 F137 P138 Y139K48-V124 HydrophobicContact CD-CG1 4.07Å; R116-V124 CarbonylContact C-O 3.58Å; R116-V124 WeakPolarHBondContact CA-O 3.49Å; E117-V124 PolarHBondContact N-O 3.03Å; E117-V124 PolarHBondContact O-N 3.06Å; I119-V124 HydrophobicContact CB-CG2 4.11Å; I119-V124 HydrophobicContact CD1-CB 4.18Å; I119-V124 HydrophobicContact CD1-CG1 4.38Å; I119-V124 HydrophobicContact CD1-CG2 4.08Å; I119-V124 HydrophobicContact CG1-CG2 4.26Å; V124-F137 HydrophobicContact CB-CD1 4.26Å; V124-F137 HydrophobicContact CG1-CB 3.91Å; V124-F137 HydrophobicContact CG1-CD1 4.06Å; V124-F137 HydrophobicContact CG1-CG 4.43Å; V124-P138 WeakPolarHBondContact CG1-O 3.46Å; V124-Y139 HydrophobicContact CG2-CD2 3.75Å; V124-Y139 HydrophobicContact CG2-CE2 4.4Å
125V98.9Very high97.4Very high0 Ų038.7 Ų38.70%021%0.213CC..EExtended strand (participates in β ladder)trans-100.4138172.9-176.90000109.4A29 V33 I35 G47 K48 I114 A115 R116 P138A29-V125 HydrophobicContact CB-CG2 3.28Å; V33-V125 HydrophobicContact CG1-CG2 4.28Å; I35-V125 HydrophobicContact CB-CG1 4.48Å; I35-V125 HydrophobicContact CG1-CG1 4.18Å; I35-V125 HydrophobicContact CG1-CG2 4.31Å; I35-V125 HydrophobicContact CG2-CG1 4.28Å; G47-V125 WeakPolarHBondContact O-CB 3.43Å; G47-V125 WeakPolarHBondContact O-CG1 3.47Å; K48-V125 HydrophobicContact CB-CB 4.05Å; I114-V125 HydrophobicContact CG2-CG1 3.98Å; A115-V125 CarbonylContact O-C 3.37Å; A115-V125 WeakPolarHBondContact O-CA 3.42Å; A115-V125 WeakPolarHBondContact O-CG1 3.43Å; R116-V125 HydrophobicContact CB-CG2 4.45Å; V125-P138 VanDerWaalsContact O-CD 3.28Å; V125-P138 WeakPolarHBondContact O-CD 3.41Å
126G98.8Very high97.4Very high0 Ų040.3 Ų40.30%022%0.22CC..EExtended strand (participates in β ladder)trans-153.7-153.3179.800000111.4A115 Y136A115-G126 PolarHBondContact N-O 3.47Å; A115-G126 PolarHBondContact O-N 2.82Å; G126-Y136 VanDerWaalsContact CA-O 3.31Å; G126-Y136 WeakPolarHBondContact CA-O 3.22Å
127K98.8Very high97.4Very high12 Ų1238.4 Ų38.45%0.05221%0.212CC..EExtended strand (participates in β ladder)trans-121.9136.6-173.566.1-174.6-173.9-81.50112I45 P46 S59 L112 Y113 A135 Y136 E143I45-K127 HydrophobicContact CG2-CD 3.91Å; P46-K127 HydrophobicContact CB-CB 4.32Å; P46-K127 HydrophobicContact CG-CB 4.09Å; S59-K127 PolarHBondContact O-NZ 2.79Å; S59-K127 PolarHBondContact OG-NZ 2.99Å; L112-K127 HydrophobicContact CB-CB 4.45Å; L112-K127 HydrophobicContact CD1-CD 4.03Å; L112-K127 HydrophobicContact CD2-CD 4.24Å; Y113-K127 CarbonylContact O-C 3.57Å; Y113-K127 VanDerWaalsContact O-CA 3.29Å; Y113-K127 WeakPolarHBondContact O-CA 3.35Å; K127-A135 CarbonylContact O-C 3.48Å; K127-A135 WeakPolarHBondContact O-CA 3.39Å; K127-A135 WeakPolarHBondContact O-CB 3.47Å; K127-Y136 PolarHBondContact N-O 2.91Å; K127-Y136 PolarHBondContact O-N 2.94Å; K127-E143 IonicContact NZ-OE1 2.76Å; K127-E143 PolarHBondContact NZ-OE1 2.8Å
128V98.8Very high97.5Very high0 Ų037.3 Ų37.30%021%0.207CC..EExtended strand (participates in β ladder)trans-83.2131.3158.2-1690000108V96 Y113 A115 A135 Y149 V151V96-V128 HydrophobicContact CG2-CG1 3.93Å; Y113-V128 PolarHBondContact N-O 2.79Å; Y113-V128 PolarHBondContact O-N 2.97Å; A115-V128 HydrophobicContact CB-CG2 3.71Å; V128-A135 HydrophobicContact CG2-CB 4.37Å; V128-Y149 HydrophobicContact CB-CE2 4.42Å; V128-Y149 HydrophobicContact CG1-CE2 4.01Å; V128-Y149 HydrophobicContact CG2-CD2 3.74Å; V128-Y149 HydrophobicContact CG2-CE2 3.48Å; V128-Y149 VanDerWaalsContact CG2-CE2 3.48Å; V128-Y149 HydrophobicContact CG2-CG 4.48Å; V128-V151 HydrophobicContact CG2-CG2 4.03Å
129H98.3Very high97.5Very high13 Ų1335 Ų356%0.0620%0.196CC..EExtended strand (participates in β ladder)trans-117.697.5172.4-162.4-56.5000108.1E110 L112 S131 H132 G133 C134 Y136E110-H129 IonicContact OE2-CE1 3.08Å; L112-H129 HydrophobicContact CD2-CB 4.26Å; L112-H129 VanDerWaalsContact CD2-CD2 3.43Å; L112-H129 WeakPolarHBondContact CD2-CD2 3.36Å; H129-S131 PolarHBondContact CE1-OG 3.01Å; H129-S131 PolarHBondContact ND1-OG 2.72Å; H129-S131 PolarHBondContact O-N 2.95Å; H129-H132 HydrophobicContact CB-CB 4.03Å; H129-H132 AromaticContact CD2-CE1 3.82Å; H129-H132 AromaticContact CD2-ND1 3.83Å; H129-H132 AromaticContact CE1-CD2 3.37Å; H129-H132 PolarHBondContact CE1-CD2 2.97Å; H129-H132 AromaticContact CE1-CE1 3.64Å; H129-H132 AromaticContact CE1-CG 3.8Å; H129-H132 AromaticContact CE1-ND1 3.97Å; H129-H132 AromaticContact CE1-NE2 3.29Å; H129-H132 PolarHBondContact CE1-NE2 3.38Å; H129-H132 VanDerWaalsContact CE1-NE2 3.29Å; H129-H132 AromaticContact CG-CE1 4Å; H129-H132 AromaticContact CG-CG 3.63Å; H129-H132 AromaticContact CG-ND1 3.65Å; H129-H132 AromaticContact ND1-CD2 3.29Å; H129-H132 PolarHBondContact ND1-CD2 2.89Å; H129-H132 VanDerWaalsContact ND1-CD2 3.29Å; H129-H132 AromaticContact ND1-CE1 3.89Å; H129-H132 AromaticContact ND1-CG 3.34Å; H129-H132 VanDerWaalsContact ND1-CG 3.34Å; H129-H132 AromaticContact ND1-ND1 3.74Å; H129-H132 AromaticContact ND1-NE2 3.68Å; H129-H132 AromaticContact NE2-CE1 3.61Å; H129-H132 AromaticContact NE2-NE2 3.67Å; H129-H132 PolarHBondContact O-N 3.12Å; H129-G133 PolarHBondContact O-N 2.95Å; H129-C134 PolarHBondContact N-O 3.08Å; H129-Y136 HydrophobicContact CB-CD2 4.24Å; H129-Y136 HydrophobicContact CB-CE2 4.17Å
130E97.4Very high97.5Very high103 Ų10337 Ų3748%0.48122%0.219SC..G310 helixtrans-58-46.9-168.5-176.4168.3-149.100112.1V96 H132 G133V96-E130 HydrophobicContact CG2-CB 4.03Å; V96-E130 HydrophobicContact CG2-CG 4.23Å; E130-H132 PolarHBondContact O-N 3.42Å; E130-G133 PolarHBondContact O-N 3.24Å
131S97.4Very high97.7Very high73 Ų7332.9 Ų32.951%0.5121%0.208SC..G310 helixtrans-66.9-18.3178.2570000114.3E110 H129E110-S131 WeakPolarHBondContact OE1-CB 3.49Å; E110-S131 PolarHBondContact OE1-OG 3.39Å; H129-S131 PolarHBondContact CE1-OG 3.01Å; H129-S131 PolarHBondContact ND1-OG 2.72Å; H129-S131 PolarHBondContact O-N 2.95Å
132H97.8Very high97.9Very high94 Ų9434.9 Ų34.944%0.43520%0.202SC..G310 helixtrans-91.3-4173.7-65.5-172.4000112.5H129 E130 C134 Y136H129-H132 HydrophobicContact CB-CB 4.03Å; H129-H132 AromaticContact CD2-CE1 3.82Å; H129-H132 AromaticContact CD2-ND1 3.83Å; H129-H132 AromaticContact CE1-CD2 3.37Å; H129-H132 PolarHBondContact CE1-CD2 2.97Å; H129-H132 AromaticContact CE1-CE1 3.64Å; H129-H132 AromaticContact CE1-CG 3.8Å; H129-H132 AromaticContact CE1-ND1 3.97Å; H129-H132 AromaticContact CE1-NE2 3.29Å; H129-H132 PolarHBondContact CE1-NE2 3.38Å; H129-H132 VanDerWaalsContact CE1-NE2 3.29Å; H129-H132 AromaticContact CG-CE1 4Å; H129-H132 AromaticContact CG-CG 3.63Å; H129-H132 AromaticContact CG-ND1 3.65Å; H129-H132 AromaticContact ND1-CD2 3.29Å; H129-H132 PolarHBondContact ND1-CD2 2.89Å; H129-H132 VanDerWaalsContact ND1-CD2 3.29Å; H129-H132 AromaticContact ND1-CE1 3.89Å; H129-H132 AromaticContact ND1-CG 3.34Å; H129-H132 VanDerWaalsContact ND1-CG 3.34Å; H129-H132 AromaticContact ND1-ND1 3.74Å; H129-H132 AromaticContact ND1-NE2 3.68Å; H129-H132 AromaticContact NE2-CE1 3.61Å; H129-H132 AromaticContact NE2-NE2 3.67Å; H129-H132 PolarHBondContact O-N 3.12Å; E130-H132 PolarHBondContact O-N 3.42Å; H132-C134 VanDerWaalsContact C-N 3.29Å; H132-C134 PolarHBondContact O-N 3.19Å; H132-C134 PolarHBondContact O-SG 3.44Å; H132-Y136 HydrophobicContact CB-CE2 4.05Å; H132-Y136 AromaticContact ND1-CE2 3.54Å; H132-Y136 AromaticContact ND1-CZ 3.92Å; H132-Y136 PolarHBondContact ND1-OH 3.25Å
133G98Very high98.2Very high30 Ų3031.6 Ų31.631%0.30919%0.186SC..THydrogen-bonded Turntrans6723.6177.300000114.4N93 G94 H129 E130N93-G133 VanDerWaalsContact C-C 3.48Å; N93-G133 CarbonylContact C-O 3.51Å; N93-G133 WeakPolarHBondContact CA-O 3.25Å; G94-G133 VanDerWaalsContact CA-C 3.43Å; G94-G133 VanDerWaalsContact N-C 3.29Å; G94-G133 PolarHBondContact N-O 2.9Å; H129-G133 PolarHBondContact O-N 2.95Å; E130-G133 PolarHBondContact O-N 3.24Å
134C98.3Very high98.3Very high0 Ų033.8 Ų33.80%019%0.194CC..EExtended strand (participates in β ladder)trans-159.2179.4-175.261.60000113.7H129 H132 Y136 K145H129-C134 PolarHBondContact N-O 3.08Å; H132-C134 VanDerWaalsContact C-N 3.29Å; H132-C134 PolarHBondContact O-N 3.19Å; H132-C134 PolarHBondContact O-SG 3.44Å; C134-Y136 WeakPolarHBondContact SG-CE2 3.27Å; C134-K145 HydrophobicContact CB-CD 4.31Å; C134-K145 HydrophobicContact CB-CG 3.94Å; C134-K145 WeakPolarHBondContact SG-CE 3.31Å
135A98.8Very high98.3Very high0 Ų039.7 Ų39.70%022%0.22CC..EExtended strand (participates in β ladder)trans-115.9151166.400000111.5A115 K127 V128 F137 K145 M146 Y149A115-A135 HydrophobicContact CB-CB 4.14Å; K127-A135 CarbonylContact O-C 3.48Å; K127-A135 WeakPolarHBondContact O-CA 3.39Å; K127-A135 WeakPolarHBondContact O-CB 3.47Å; V128-A135 HydrophobicContact CG2-CB 4.37Å; A135-F137 HydrophobicContact CB-CD2 4.49Å; A135-F137 HydrophobicContact CB-CE2 3.6Å; A135-F137 HydrophobicContact CB-CZ 3.96Å; A135-K145 WeakPolarHBondContact O-CA 3.45Å; A135-M146 PolarHBondContact N-O 3.28Å; A135-M146 PolarHBondContact O-N 2.97Å; A135-Y149 HydrophobicContact CB-CD1 3.34Å; A135-Y149 HydrophobicContact CB-CD2 4.49Å; A135-Y149 HydrophobicContact CB-CE1 3.8Å; A135-Y149 HydrophobicContact CB-CG 3.75Å
136Y98.9Very high98.3Very high34 Ų3442.5 Ų42.513%0.13323%0.234CC..EExtended strand (participates in β ladder)trans-123.5131.4-177.4-68.1-75.5000111S59 G126 K127 H129 H132 C134 E143 R144 K145S59-Y136 PolarHBondContact OG-O 2.82Å; S59-Y136 VanDerWaalsContact OG-O 3.12Å; G126-Y136 VanDerWaalsContact CA-O 3.31Å; G126-Y136 WeakPolarHBondContact CA-O 3.22Å; K127-Y136 PolarHBondContact N-O 2.91Å; K127-Y136 PolarHBondContact O-N 2.94Å; H129-Y136 HydrophobicContact CB-CD2 4.24Å; H129-Y136 HydrophobicContact CB-CE2 4.17Å; H132-Y136 HydrophobicContact CB-CE2 4.05Å; H132-Y136 AromaticContact ND1-CE2 3.54Å; H132-Y136 AromaticContact ND1-CZ 3.92Å; H132-Y136 PolarHBondContact ND1-OH 3.25Å; C134-Y136 WeakPolarHBondContact SG-CE2 3.27Å; Y136-E143 WeakPolarHBondContact CB-OE1 3.4Å; Y136-E143 VanDerWaalsContact CD1-CD 3.42Å; Y136-E143 HydrophobicContact CD1-CG 3.42Å; Y136-E143 VanDerWaalsContact CD1-CG 3.42Å; Y136-E143 HydrophobicContact CE1-CG 4.24Å; Y136-E143 HydrophobicContact CG-CG 3.99Å; Y136-R144 WeakPolarHBondContact CA-O 3.34Å; Y136-K145 HydrophobicContact CD1-CB 4.06Å; Y136-K145 HydrophobicContact CE1-CB 3.89Å; Y136-K145 HydrophobicContact CE1-CD 4.28Å; Y136-K145 HydrophobicContact CE1-CG 4.12Å
137F98.8Very high98.3Very high0 Ų046.1 Ų46.10%025%0.253CS..EExtended strand (participates in β ladder)trans-125.8129.5-173.1-65.9-82.8000111.5A115 E117 I119 V124 A135 Y139 R144 M146A115-F137 HydrophobicContact CB-CE1 3.93Å; A115-F137 HydrophobicContact CB-CZ 3.7Å; E117-F137 HydrophobicContact CB-CE1 4.11Å; E117-F137 HydrophobicContact CB-CE2 3.99Å; E117-F137 HydrophobicContact CB-CZ 3.69Å; I119-F137 HydrophobicContact CD1-CB 3.57Å; I119-F137 HydrophobicContact CD1-CD2 4.46Å; I119-F137 HydrophobicContact CD1-CG 4.05Å; V124-F137 HydrophobicContact CB-CD1 4.26Å; V124-F137 HydrophobicContact CG1-CB 3.91Å; V124-F137 HydrophobicContact CG1-CD1 4.06Å; V124-F137 HydrophobicContact CG1-CG 4.43Å; A135-F137 HydrophobicContact CB-CD2 4.49Å; A135-F137 HydrophobicContact CB-CE2 3.6Å; A135-F137 HydrophobicContact CB-CZ 3.96Å; F137-Y139 PolarHBondContact O-N 3.2Å; F137-R144 HydrophobicContact CB-CB 4.41Å; F137-R144 PolarHBondContact N-O 2.86Å; F137-R144 PolarHBondContact O-N 2.99Å; F137-M146 HydrophobicContact CD2-CB 4.02Å; F137-M146 HydrophobicContact CD2-CG 3.75Å; F137-M146 HydrophobicContact CE2-CB 3.84Å; F137-M146 HydrophobicContact CE2-CG 4.01Å
138P98.7Very high98.2Very high0 Ų050.3 Ų50.30%027%0.273CS..EExtended strand (participates in β ladder)trans-69.3113.3169.925.5-28.9000109.3K48 E64 V124 V125K48-P138 HydrophobicContact CD-CG 4.32Å; K48-P138 HydrophobicContact CG-CG 4.28Å; K48-P138 PolarHBondContact NZ-O 2.88Å; E64-P138 HydrophobicContact CB-CB 4.06Å; E64-P138 HydrophobicContact CG-CB 3.6Å; E64-P138 WeakPolarHBondContact OE1-CB 3.2Å; E64-P138 VanDerWaalsContact OE1-O 3.07Å; V124-P138 WeakPolarHBondContact CG1-O 3.46Å; V125-P138 VanDerWaalsContact O-CD 3.28Å; V125-P138 WeakPolarHBondContact O-CD 3.41Å
139Y98.3Very high98.2Very high30 Ų3050.3 Ų50.312%0.11827%0.273CS..EExtended strand (participates in β ladder)trans-157.9123.1176.9-175.3-92.9000113.8E64 I119 N120 E122 V124 F137 Q142 R144E64-Y139 PolarHBondContact OE1-N 3.23Å; I119-Y139 HydrophobicContact CB-CD1 4.29Å; I119-Y139 HydrophobicContact CB-CD2 4.25Å; I119-Y139 HydrophobicContact CB-CE2 4.46Å; I119-Y139 HydrophobicContact CB-CG 4.16Å; I119-Y139 HydrophobicContact CD1-CG 4.33Å; I119-Y139 HydrophobicContact CG2-CD1 3.43Å; I119-Y139 VanDerWaalsContact CG2-CD1 3.43Å; I119-Y139 HydrophobicContact CG2-CD2 4.26Å; I119-Y139 HydrophobicContact CG2-CE1 3.61Å; I119-Y139 HydrophobicContact CG2-CE2 4.4Å; I119-Y139 HydrophobicContact CG2-CG 3.79Å; N120-Y139 HydrophobicContact CB-CE1 4.41Å; N120-Y139 WeakPolarHBondContact CB-OH 3.45Å; N120-Y139 WeakPolarHBondContact ND2-CE1 3.33Å; E122-Y139 HydrophobicContact CB-CE2 4.27Å; E122-Y139 WeakPolarHBondContact OE2-CE2 3.44Å; V124-Y139 HydrophobicContact CG2-CD2 3.75Å; V124-Y139 HydrophobicContact CG2-CE2 4.4Å; F137-Y139 PolarHBondContact O-N 3.2Å; Y139-Q142 PolarHBondContact N-O 2.9Å; Y139-Q142 PolarHBondContact O-N 3.07Å; Y139-R144 HydrophobicContact CD1-CG 4.47Å; Y139-R144 PolarHBondContact O-NE 3Å
140G96.8Very high98.3Very high53 Ų5350.9 Ų50.955%0.54628%0.276SS..THydrogen-bonded Turntrans66.940.7172.700000112.4E64 Q142E64-G140 PolarHBondContact OE2-N 2.85Å; G140-Q142 VanDerWaalsContact C-N 3.25Å; G140-Q142 PolarHBondContact O-N 2.81Å
141G98Very high98.3Very high46 Ų4646 Ų4647%0.47425%0.253SS..THydrogen-bonded Turntrans77.24.3-178.500000114.6E64E64-G141 PolarHBondContact N-O 3.46Å; E64-G141 PolarHBondContact OE2-N 3Å
142Q98.6Very high98.4Very high101 Ų10142.5 Ų42.547%0.47223%0.229SC..EExtended strand (participates in β ladder)trans-130.4154.4-174.1-631808.900112.1Y139 G140 R144Y139-Q142 PolarHBondContact N-O 2.9Å; Y139-Q142 PolarHBondContact O-N 3.07Å; G140-Q142 VanDerWaalsContact C-N 3.25Å; G140-Q142 PolarHBondContact O-N 2.81Å; Q142-R144 PolarHBondContact O-N 2.85Å
143E98.7Very high98.4Very high36 Ų3638.1 Ų38.117%0.16821%0.209CC..EExtended strand (participates in β ladder)trans-80.2110.4162.4170.7168.7-10900109.7S59 G62 K127 Y136S59-E143 WeakPolarHBondContact CB-OE1 3.44Å; G62-E143 VanDerWaalsContact C-CB 3.42Å; G62-E143 PolarHBondContact N-OE2 3.14Å; G62-E143 PolarHBondContact O-N 2.93Å; K127-E143 IonicContact NZ-OE1 2.76Å; K127-E143 PolarHBondContact NZ-OE1 2.8Å; Y136-E143 WeakPolarHBondContact CB-OE1 3.4Å; Y136-E143 VanDerWaalsContact CD1-CD 3.42Å; Y136-E143 HydrophobicContact CD1-CG 3.42Å; Y136-E143 VanDerWaalsContact CD1-CG 3.42Å; Y136-E143 HydrophobicContact CE1-CG 4.24Å; Y136-E143 HydrophobicContact CG-CG 3.99Å
144R98.4Very high98.2Very high84 Ų8438.6 Ų38.632%0.31720%0.204SC..EExtended strand (participates in β ladder)trans-90.6115.9177.6-57.7-58.4-175.3128.9-5.3110.4I119 Y136 F137 Y139 Q142I119-R144 HydrophobicContact CD1-CB 4.08Å; I119-R144 HydrophobicContact CD1-CG 4.33Å; Y136-R144 WeakPolarHBondContact CA-O 3.34Å; F137-R144 HydrophobicContact CB-CB 4.41Å; F137-R144 PolarHBondContact N-O 2.86Å; F137-R144 PolarHBondContact O-N 2.99Å; Y139-R144 HydrophobicContact CD1-CG 4.47Å; Y139-R144 PolarHBondContact O-NE 3Å; Q142-R144 PolarHBondContact O-N 2.85Å
145K98.4Very high97.9Very high124 Ų12441.7 Ų41.754%0.53922%0.22SC..EExtended strand (participates in β ladder)trans-78.8126.6170.6179.7173.5174.3164.20110.6C134 A135 Y136C134-K145 HydrophobicContact CB-CD 4.31Å; C134-K145 HydrophobicContact CB-CG 3.94Å; C134-K145 WeakPolarHBondContact SG-CE 3.31Å; A135-K145 WeakPolarHBondContact O-CA 3.45Å; Y136-K145 HydrophobicContact CD1-CB 4.06Å; Y136-K145 HydrophobicContact CE1-CB 3.89Å; Y136-K145 HydrophobicContact CE1-CD 4.28Å; Y136-K145 HydrophobicContact CE1-CG 4.12Å
146M98.2Very high96.9Very high59 Ų5952 Ų5229%0.29127%0.265SS..EExtended strand (participates in β ladder)trans-129.5140.1177.1-62.5-69.9-81.300110.6E117 A135 F137 H148E117-M146 HydrophobicContact CG-CE 3.81Å; A135-M146 PolarHBondContact N-O 3.28Å; A135-M146 PolarHBondContact O-N 2.97Å; F137-M146 HydrophobicContact CD2-CB 4.02Å; F137-M146 HydrophobicContact CD2-CG 3.75Å; F137-M146 HydrophobicContact CE2-CB 3.84Å; F137-M146 HydrophobicContact CE2-CG 4.01Å; M146-H148 VanDerWaalsContact C-N 3.34Å
147N98.1Very high96.8Very high76 Ų7652.9 Ų52.941%0.40627%0.271SS..SBendtrans-88.5-6.4176.9-70.3-20.5000113S92 N93S92-N147 CarbonylContact C-O 3.54Å; S92-N147 WeakPolarHBondContact CA-O 3.26Å; S92-N147 WeakPolarHBondContact CB-O 3.46Å; N93-N147 PolarHBondContact N-O 2.89Å
148H98.5Very high96.6Very high100 Ų10055.6 Ų55.646%0.46329%0.285SS..EExtended strand (participates in β ladder)trans-134.6132.9-170.2-77.2114.9000107.8R90 E117 M146R90-H148 VanDerWaalsContact NH1-CB 3.3Å; E117-H148 VanDerWaalsContact OE2-O 3.06Å; M146-H148 VanDerWaalsContact C-N 3.34Å
149Y98.6Very high96.5Very high0 Ų058.7 Ų58.70%030%0.301CS..EExtended strand (participates in β ladder)trans-166.2159-174.947-93.1000111.1R90 H91 G94 Y95 A115 V128 A135 V151R90-Y149 VanDerWaalsContact NH1-N 3.13Å; H91-Y149 HydrophobicContact CB-CE2 4.13Å; H91-Y149 PolarHBondContact N-O 2.94Å; H91-Y149 PolarHBondContact O-N 3.3Å; H91-Y149 VanDerWaalsContact O-N 3.14Å; G94-Y149 WeakPolarHBondContact CA-OH 3.24Å; G94-Y149 PolarHBondContact N-OH 2.98Å; Y95-Y149 PolarHBondContact N-OH 2.9Å; Y95-Y149 PolarHBondContact O-OH 2.9Å; A115-Y149 HydrophobicContact CB-CD2 4.5Å; V128-Y149 HydrophobicContact CB-CE2 4.42Å; V128-Y149 HydrophobicContact CG1-CE2 4.01Å; V128-Y149 HydrophobicContact CG2-CD2 3.74Å; V128-Y149 HydrophobicContact CG2-CE2 3.48Å; V128-Y149 VanDerWaalsContact CG2-CE2 3.48Å; V128-Y149 HydrophobicContact CG2-CG 4.48Å; A135-Y149 HydrophobicContact CB-CD1 3.34Å; A135-Y149 HydrophobicContact CB-CD2 4.49Å; A135-Y149 HydrophobicContact CB-CE1 3.8Å; A135-Y149 HydrophobicContact CB-CG 3.75Å; Y149-V151 HydrophobicContact CD2-CG2 3.48Å; Y149-V151 VanDerWaalsContact CD2-CG2 3.48Å; Y149-V151 HydrophobicContact CE2-CG2 3.38Å
150D98.7Very high96.4Very high26 Ų2660.4 Ų60.414%0.13931%0.312CS..EExtended strand (participates in β ladder)trans-89.7135.7162.9-77.5-14.6000109.3W88 E89 R90 A115 R116 R123W88-D150 HydrophobicContact CB-CB 4.2Å; W88-D150 HydrophobicContact CD2-CB 4.5Å; W88-D150 HydrophobicContact CE3-CB 3.89Å; E89-D150 CarbonylContact O-C 3.46Å; E89-D150 WeakPolarHBondContact O-CA 3.5Å; R90-D150 WeakPolarHBondContact CD-OD1 3.35Å; A115-D150 CarbonylContact C-O 3.07Å; A115-D150 VanDerWaalsContact CA-O 3.26Å; A115-D150 WeakPolarHBondContact CA-O 3.01Å; R116-D150 HydrophobicContact CG-CB 3.62Å; R116-D150 IonicContact CZ-OD2 3.8Å; R116-D150 PolarHBondContact N-O 3.01Å; R116-D150 IonicContact NE-OD2 3.49Å; R116-D150 PolarHBondContact NE-OD2 3.22Å; R116-D150 IonicContact NH2-OD2 3.9Å; R116-D150 PolarHBondContact NH2-OD2 3.25Å; R116-D150 VanDerWaalsContact NH2-OD2 3.08Å; R116-D150 PolarHBondContact O-N 3.23Å; R123-D150 IonicContact NH1-OD2 2.81Å
151V98.8Very high96.4Very high0 Ų060.9 Ų60.90%030%0.297CS..EExtended strand (participates in β ladder)trans-105.4135.2174.4-172.20000110W88 E89 H91 P97 A100 V128 Y149 V153W88-V151 WeakPolarHBondContact CA-O 3.46Å; W88-V151 VanDerWaalsContact CE3-C 3.49Å; E89-V151 PolarHBondContact N-O 2.89Å; E89-V151 PolarHBondContact O-N 3.14Å; H91-V151 HydrophobicContact CB-CG2 4.36Å; P97-V151 HydrophobicContact CG-CB 4.1Å; P97-V151 HydrophobicContact CG-CG1 4.17Å; A100-V151 HydrophobicContact CB-CG1 3.9Å; V128-V151 HydrophobicContact CG2-CG2 4.03Å; Y149-V151 HydrophobicContact CD2-CG2 3.48Å; Y149-V151 VanDerWaalsContact CD2-CG2 3.48Å; Y149-V151 HydrophobicContact CE2-CG2 3.38Å; V151-V153 HydrophobicContact CG1-CG1 4.39Å; V151-V153 PolarHBondContact O-N 3.14Å
152L98.6Very high96.3Very high0 Ų061.9 Ų61.90%029%0.286CS..EExtended strand (participates in β ladder)trans-75.3123172.4-170.971.3000109.9I35 L73 Y86 W88 A100 V101 I114I35-L152 HydrophobicContact CD1-CD2 3.91Å; L73-L152 HydrophobicContact CD2-CD2 3.57Å; Y86-L152 HydrophobicContact CD2-CD1 3.4Å; Y86-L152 HydrophobicContact CE2-CD1 4.1Å; Y86-L152 HydrophobicContact CG-CD1 4.01Å; W88-L152 HydrophobicContact CD2-CB 4.41Å; W88-L152 HydrophobicContact CD2-CD1 3.93Å; W88-L152 HydrophobicContact CE3-CB 3.94Å; W88-L152 HydrophobicContact CE3-CD1 4.32Å; W88-L152 VanDerWaalsContact CE3-N 3.35Å; W88-L152 HydrophobicContact CG-CD1 4.47Å; W88-L152 HydrophobicContact CH2-CB 3.92Å; W88-L152 HydrophobicContact CH2-CD1 4.22Å; W88-L152 HydrophobicContact CZ2-CB 4.37Å; W88-L152 HydrophobicContact CZ2-CD1 3.8Å; W88-L152 HydrophobicContact CZ3-CB 3.68Å; W88-L152 HydrophobicContact CZ3-CD1 4.46Å; A100-L152 WeakPolarHBondContact CA-O 3Å; V101-L152 HydrophobicContact CB-CB 4.48Å; V101-L152 HydrophobicContact CB-CD2 4.1Å; V101-L152 HydrophobicContact CB-CG 4.33Å; V101-L152 HydrophobicContact CG1-CD2 4.37Å; V101-L152 HydrophobicContact CG2-CD2 3.97Å; V101-L152 HydrophobicContact CG2-CG 3.96Å; V101-L152 PolarHBondContact N-O 3.41Å; I114-L152 HydrophobicContact CB-CB 4.04Å; I114-L152 HydrophobicContact CD1-CD2 3.79Å; I114-L152 HydrophobicContact CG2-CB 4.21Å; I114-L152 HydrophobicContact CG2-CD2 4.49Å; I114-L152 PolarHBondContact O-N 3.25Å
153V97.9Very high96.1Very high2 Ų259.1 Ų59.11%0.01227%0.272CS..EExtended strand (participates in β ladder)trans-126.2149.5178.9-53.40000111.3Y86 K87 E89 P97 Y99 A100 V151Y86-V153 CarbonylContact C-O 3.4Å; Y86-V153 WeakPolarHBondContact CA-O 3.49Å; Y86-V153 WeakPolarHBondContact CB-O 3.22Å; K87-V153 HydrophobicContact CD-CG2 4.33Å; K87-V153 HydrophobicContact CG-CG2 3.5Å; K87-V153 PolarHBondContact N-O 2.86Å; K87-V153 PolarHBondContact O-N 2.97Å; E89-V153 HydrophobicContact CB-CG1 4.47Å; E89-V153 HydrophobicContact CG-CG1 4.42Å; E89-V153 HydrophobicContact CG-CG2 3.77Å; P97-V153 HydrophobicContact CB-CG1 4.22Å; P97-V153 HydrophobicContact CG-CG1 3.45Å; P97-V153 VanDerWaalsContact CG-CG1 3.45Å; Y99-V153 WeakPolarHBondContact O-CA 3.43Å; A100-V153 HydrophobicContact CB-CG1 4.47Å; V151-V153 HydrophobicContact CG1-CG1 4.39Å; V151-V153 PolarHBondContact O-N 3.14Å
154L94.7Very high95.9Very high39 Ų3960.8 Ų60.820%0.20428%0.28CS..EExtended strand (participates in β ladder)trans-76.3134.6169.1-66.5176.2000110.5M1 L12 C85 Y99 V101M1-L154 HydrophobicContact CG-CD1 4.48Å; L12-L154 HydrophobicContact CD1-CD2 3.61Å; L12-L154 HydrophobicContact CG-CD2 4.21Å; C85-L154 WeakPolarHBondContact O-CA 3.39Å; Y99-L154 PolarHBondContact O-N 2.63Å; V101-L154 HydrophobicContact CG2-CD2 4.13Å; V101-L154 HydrophobicContact CG2-CG 3.97Å
155I91.1Very high95.7Very high65 Ų6558.9 Ų58.933%0.33328%0.277SS..  trans-74.2133.9169.1-60.1171.4000107.8C85 Y86 K87C85-I155 PolarHBondContact O-N 2.96Å; Y86-I155 WeakPolarHBondContact O-CD1 3.19Å; K87-I155 HydrophobicContact CB-CD1 4.18Å; K87-I155 HydrophobicContact CB-CG1 4.18Å; K87-I155 HydrophobicContact CD-CG1 4.06Å; K87-I155 HydrophobicContact CG-CD1 4.36Å; K87-I155 HydrophobicContact CG-CG1 3.85Å
156K77.3Confident95.5Very high216 Ų21653 Ų5394%0.93925%0.253SS*.  trans-91.90178.7-173.7-177.1-175.9176.60111.5Y99Y99-K156 HydrophobicContact CE2-CB 4.35Å; Y99-K156 HydrophobicContact CE2-CD 3.95Å; Y99-K156 PolarHBondContact OH-NZ 3.49Å; Y99-K156 VanDerWaalsContact OH-NZ 3.17Å

Retrieved 156 of 156 residues in 472.4 ms (Link to these results)

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