A0A077ZK07_TRITR Loading...

Peptidase A2 domain-containing protein

AlphaFold DB , UniProt , Accession A0A077ZK07, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 191 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M91.8Very high94.8Very high111 Ų11149.1 Ų49.155%0.54731%0.308SS..  0126.60176.7176.8-82.700106.1I51 S72 M74M1-I51 HydrophobicContact CE-CD1 3.75Å; M1-I51 HydrophobicContact CE-CG1 4.12Å; M1-I51 HydrophobicContact SD-CD1 4.12Å; M1-I51 HydrophobicContact SD-CG2 4.49Å; M1-S72 WeakPolarHBondContact CA-O 3.36Å; M1-S72 WeakPolarHBondContact CB-OG 3.16Å; M1-S72 WeakPolarHBondContact CE-OG 3.24Å; M1-S72 WeakPolarHBondContact CG-OG 3.33Å; M1-M74 HydrophobicContact CG-CB 4.16Å; M1-M74 HydrophobicContact SD-CB 3.89Å; M1-M74 HydrophobicContact SD-CE 3.68Å
2L94.5Very high95Very high59 Ų5946 Ų4631%0.30929%0.287SS..EExtended strand (participates in β ladder)trans-78.6141.5175.5179.464.5000109.5D4 Y70 S72 L73 M74L2-D4 HydrophobicContact CD2-CB 4.43Å; L2-D4 HydrophobicContact CG-CB 4.46Å; L2-Y70 HydrophobicContact CB-CD1 4.31Å; L2-Y70 HydrophobicContact CB-CG 4.2Å; L2-Y70 HydrophobicContact CD2-CD1 4.45Å; L2-Y70 HydrophobicContact CD2-CD2 3.73Å; L2-Y70 HydrophobicContact CD2-CE1 4.31Å; L2-Y70 HydrophobicContact CD2-CE2 3.6Å; L2-Y70 HydrophobicContact CD2-CG 4.17Å; L2-S72 PolarHBondContact N-O 3.09Å; L2-L73 HydrophobicContact CD2-CD1 4.38Å; L2-L73 CarbonylContact O-C 3.14Å; L2-L73 WeakPolarHBondContact O-CA 3.33Å; L2-M74 PolarHBondContact O-N 3.06Å
3V95.1Very high95.1Very high43 Ų4343.2 Ų43.226%0.26127%0.27SS..EExtended strand (participates in β ladder)trans-99115.4169.9-177.20000107.4I79 I86 L93 L104V3-I79 HydrophobicContact CG1-CD1 3.93Å; V3-I86 HydrophobicContact CG1-CD1 3.52Å; V3-I86 HydrophobicContact CG1-CG1 4.09Å; V3-L93 HydrophobicContact CG1-CD1 4.49Å; V3-L93 HydrophobicContact CG2-CD2 4.49Å; V3-L104 HydrophobicContact CG2-CD2 4.05Å
4D93.7Very high95.1Very high40 Ų4043.4 Ų43.421%0.21427%0.268CS..  trans-132.7105.4-174.5-177.55.3000110.9L2 G6 A7 L73 M74 R185L2-D4 HydrophobicContact CD2-CB 4.43Å; L2-D4 HydrophobicContact CG-CB 4.46Å; D4-G6 PolarHBondContact O-N 3.46Å; D4-G6 WeakPolarHBondContact OD1-CA 3.42Å; D4-G6 PolarHBondContact OD1-N 2.82Å; D4-A7 HydrophobicContact CB-CB 4.25Å; D4-A7 PolarHBondContact O-N 2.87Å; D4-L73 HydrophobicContact CB-CD1 3.73Å; D4-L73 HydrophobicContact CB-CD2 4Å; D4-L73 HydrophobicContact CB-CG 3.79Å; D4-L73 WeakPolarHBondContact OD2-CD1 3.45Å; D4-M74 PolarHBondContact N-O 2.92Å; D4-R185 IonicContact OD1-NH2 3.87Å
5T92.7Very high95.1Very high96 Ų9646.5 Ų46.559%0.58929%0.288SS*.THydrogen-bonded Turntrans-70.5-18.4176.9550000113.1A7 I79 I86T5-A7 VanDerWaalsContact C-N 3.3Å; T5-I79 HydrophobicContact CG2-CD1 4.28Å; T5-I86 HydrophobicContact CG2-CD1 3.38Å
6G91.5Very high95.1Very high45 Ų4545.9 Ų45.946%0.46428%0.281SS..THydrogen-bonded Turntrans-77.7-15.9175.100000113.4D4D4-G6 PolarHBondContact O-N 3.46Å; D4-G6 WeakPolarHBondContact OD1-CA 3.42Å; D4-G6 PolarHBondContact OD1-N 2.82Å
7A94.4Very high95.1Very high16 Ų1643.8 Ų43.813%0.13227%0.268CS..  trans-90.5121.1175.800000110.9D4 T5 R9 L73 G75 A76D4-A7 HydrophobicContact CB-CB 4.25Å; D4-A7 PolarHBondContact O-N 2.87Å; T5-A7 VanDerWaalsContact C-N 3.3Å; A7-R9 PolarHBondContact O-N 3.17Å; A7-L73 HydrophobicContact CB-CD1 4.11Å; A7-L73 HydrophobicContact CB-CD2 3.28Å; A7-L73 HydrophobicContact CB-CG 4.32Å; A7-G75 CarbonylContact O-C 3.54Å; A7-G75 VanDerWaalsContact O-CA 3.25Å; A7-G75 WeakPolarHBondContact O-CA 3.45Å; A7-A76 PolarHBondContact O-N 2.75Å
8G95.9Very high95.1Very high55 Ų5546.9 Ų46.957%0.56728%0.282SS*.SBendtrans-70.4-18177.800000114.4D77G8-D77 WeakPolarHBondContact O-CB 2.71Å
9R97.4Very high95Very high63 Ų6353.2 Ų53.224%0.23831%0.305CS..SBendtrans-131.8148.5-176.9-66.4-61.7-63.3-88-4.6111.6A7 L11 V31 L33 E46 N61 V63 D77A7-R9 PolarHBondContact O-N 3.17Å; R9-L11 HydrophobicContact CB-CD2 4.01Å; R9-V31 HydrophobicContact CG-CG1 4.39Å; R9-L33 HydrophobicContact CB-CD2 4.43Å; R9-L33 HydrophobicContact CG-CD2 4.37Å; R9-E46 IonicContact NH2-OE2 3.14Å; R9-E46 PolarHBondContact NH2-OE2 2.98Å; R9-E46 VanDerWaalsContact NH2-OE2 3.14Å; R9-N61 PolarHBondContact NH2-O 2.83Å; R9-V63 HydrophobicContact CB-CG2 4.3Å; R9-D77 WeakPolarHBondContact CA-OD2 3.06Å; R9-D77 IonicContact NE-OD2 3.24Å; R9-D77 PolarHBondContact NE-OD2 2.8Å
10T97.9Very high94.6Very high0 Ų056.4 Ų56.40%032%0.32CS..  trans-77.3122171.3-70.60000109.8I51 I60 A62 V63 L73 G75 D77 F78T10-I51 HydrophobicContact CG2-CD1 4.14Å; T10-I60 HydrophobicContact CG2-CG1 4.26Å; T10-A62 HydrophobicContact CG2-CB 4.43Å; T10-V63 PolarHBondContact O-N 3.34Å; T10-L73 CarbonylContact C-O 3.48Å; T10-L73 WeakPolarHBondContact CA-O 3.39Å; T10-L73 WeakPolarHBondContact CG2-O 3.49Å; T10-G75 PolarHBondContact OG1-N 3.17Å; T10-G75 VanDerWaalsContact OG1-N 3.08Å; T10-D77 WeakPolarHBondContact CB-OD1 3.37Å; T10-D77 VanDerWaalsContact N-CG 3.26Å; T10-D77 PolarHBondContact N-OD1 3.02Å; T10-D77 PolarHBondContact N-OD2 3.04Å; T10-D77 PolarHBondContact OG1-OD1 3.48Å; T10-F78 WeakPolarHBondContact OG1-CB 3.42Å
11L98Very high93.8Very high12 Ų1254.3 Ų54.36%0.06331%0.31CS..EExtended strand (participates in β ladder)trans-115147.7-171.2-49.9-175.2000111.8R9 L33 L41 V63 V65 L68 S72 L73R9-L11 HydrophobicContact CB-CD2 4.01Å; L11-L33 HydrophobicContact CD1-CD1 4.16Å; L11-L33 HydrophobicContact CD2-CD1 3.45Å; L11-L33 VanDerWaalsContact CD2-CD1 3.45Å; L11-L33 HydrophobicContact CG-CD1 4.48Å; L11-L41 HydrophobicContact CD1-CD2 3.82Å; L11-V63 WeakPolarHBondContact CA-O 3.27Å; L11-V63 HydrophobicContact CD2-CB 3.8Å; L11-V63 HydrophobicContact CD2-CG1 4.46Å; L11-V63 HydrophobicContact CD2-CG2 4.43Å; L11-V65 HydrophobicContact CB-CG2 4.28Å; L11-V65 HydrophobicContact CD2-CG1 4.36Å; L11-L68 HydrophobicContact CB-CD2 4Å; L11-L68 HydrophobicContact CD1-CD1 4.33Å; L11-S72 VanDerWaalsContact O-CA 3.32Å; L11-S72 WeakPolarHBondContact O-CA 3.48Å; L11-L73 HydrophobicContact CB-CB 4.33Å; L11-L73 PolarHBondContact N-O 3.42Å; L11-L73 PolarHBondContact O-N 3Å
12I96.7Very high92.7Very high12 Ų1250.6 Ų50.66%0.06230%0.301CS..EExtended strand (participates in β ladder)trans-130.4133.6172.3-66.7177.5000108.8L16 F17 L49 A62 V63 V64 V65I12-L16 HydrophobicContact CG2-CB 3.93Å; I12-L16 HydrophobicContact CG2-CD2 4.06Å; I12-L16 HydrophobicContact CG2-CG 4.08Å; I12-F17 HydrophobicContact CG2-CB 4.2Å; I12-L49 HydrophobicContact CD1-CD1 3.1Å; I12-A62 HydrophobicContact CD1-CB 3.66Å; I12-A62 HydrophobicContact CG1-CB 4.04Å; I12-V63 PolarHBondContact N-O 3.03Å; I12-V64 WeakPolarHBondContact O-CA 3.25Å; I12-V65 PolarHBondContact O-N 3.29Å
13S96.6Very high91.8Very high10 Ų1057.2 Ų57.27%0.0733%0.329CS..EExtended strand (participates in β ladder)trans-63.6144.7173.663.60000110.8T15 L16 F17 P71S13-T15 PolarHBondContact O-N 3.44Å; S13-L16 PolarHBondContact O-N 2.99Å; S13-L16 VanDerWaalsContact OG-CB 3.26Å; S13-L16 WeakPolarHBondContact OG-CB 3.01Å; S13-L16 PolarHBondContact OG-N 3.05Å; S13-L16 VanDerWaalsContact OG-N 3.14Å; S13-F17 PolarHBondContact O-N 2.99Å; S13-P71 WeakPolarHBondContact CB-O 3.1Å; S13-P71 PolarHBondContact N-O 3.21Å; S13-P71 PolarHBondContact OG-O 3.19Å
14N95.7Very high91.2Very high45 Ų4558.1 Ų58.124%0.24134%0.338CS..Hα-helixtrans-50.8-42.3172.2-173.931.6000111.9L16 F17 L18 L44 V65N14-L16 PolarHBondContact O-N 2.88Å; N14-F17 WeakPolarHBondContact O-CB 3.14Å; N14-F17 PolarHBondContact O-N 2.91Å; N14-L18 WeakPolarHBondContact O-CG 3.24Å; N14-L18 PolarHBondContact O-N 3.07Å; N14-L44 HydrophobicContact CB-CD1 3.65Å; N14-L44 WeakPolarHBondContact OD1-CD1 3.39Å; N14-V65 PolarHBondContact N-O 3.17Å
15T95Very high91Very high91 Ų9165.6 Ų65.656%0.55837%0.368SS*.Hα-helixtrans-59-44.1177.5-51.90000112.6S13 K19S13-T15 PolarHBondContact O-N 3.44Å; T15-K19 WeakPolarHBondContact O-CG 3.17Å; T15-K19 PolarHBondContact O-N 3.43Å
16L95.1Very high91.2Very high36 Ų3663.6 Ų63.619%0.18835%0.354CS..Hα-helixtrans-70.5-39.7177-178.961.5000111.4I12 S13 N14 L18 K19 L20 P71I12-L16 HydrophobicContact CG2-CB 3.93Å; I12-L16 HydrophobicContact CG2-CD2 4.06Å; I12-L16 HydrophobicContact CG2-CG 4.08Å; S13-L16 PolarHBondContact O-N 2.99Å; S13-L16 VanDerWaalsContact OG-CB 3.26Å; S13-L16 WeakPolarHBondContact OG-CB 3.01Å; S13-L16 PolarHBondContact OG-N 3.05Å; S13-L16 VanDerWaalsContact OG-N 3.14Å; N14-L16 PolarHBondContact O-N 2.88Å; L16-L18 PolarHBondContact O-N 3.34Å; L16-K19 PolarHBondContact O-N 3.36Å; L16-L20 HydrophobicContact CD1-CD1 3.82Å; L16-L20 HydrophobicContact CD1-CD2 4.41Å; L16-L20 HydrophobicContact CD1-CG 3.84Å; L16-L20 HydrophobicContact CD2-CD1 4.18Å; L16-L20 HydrophobicContact CG-CD1 3.74Å; L16-L20 HydrophobicContact CG-CG 4.15Å; L16-L20 WeakPolarHBondContact O-CG 3.29Å; L16-L20 PolarHBondContact O-N 3.4Å; L16-P71 HydrophobicContact CB-CB 4.41Å; L16-P71 WeakPolarHBondContact CB-O 3.48Å; L16-P71 HydrophobicContact CD2-CB 3.94Å; L16-P71 VanDerWaalsContact CD2-O 3.24Å; L16-P71 WeakPolarHBondContact CD2-O 3.3Å
17F95.1Very high91.4Very high11 Ų1167.1 Ų67.15%0.04836%0.358CS..Hα-helixtrans-57.1-48.6176.5167.8-106.8000111.7I12 S13 N14 K19 L20 A21 G22 S24 L26 V47 V64I12-F17 HydrophobicContact CG2-CB 4.2Å; S13-F17 PolarHBondContact O-N 2.99Å; N14-F17 WeakPolarHBondContact O-CB 3.14Å; N14-F17 PolarHBondContact O-N 2.91Å; F17-K19 VanDerWaalsContact C-N 3.27Å; F17-K19 PolarHBondContact O-N 3.09Å; F17-L20 PolarHBondContact O-N 3.19Å; F17-A21 HydrophobicContact CD2-CB 4.21Å; F17-A21 HydrophobicContact CE2-CB 3.98Å; F17-A21 CarbonylContact O-C 3.56Å; F17-A21 PolarHBondContact O-N 3.07Å; F17-G22 PolarHBondContact O-N 2.74Å; F17-S24 WeakPolarHBondContact CZ-O 3.27Å; F17-L26 HydrophobicContact CD1-CD1 4.47Å; F17-L26 HydrophobicContact CD1-CD2 4.23Å; F17-L26 HydrophobicContact CD2-CD2 4.04Å; F17-L26 HydrophobicContact CE1-CD1 4.03Å; F17-L26 HydrophobicContact CE1-CD2 3.76Å; F17-L26 HydrophobicContact CE1-CG 3.76Å; F17-L26 HydrophobicContact CE2-CD2 3.55Å; F17-L26 HydrophobicContact CE2-CG 4.32Å; F17-L26 HydrophobicContact CG-CD2 4.36Å; F17-L26 HydrophobicContact CZ-CD1 4.42Å; F17-L26 HydrophobicContact CZ-CD2 3.38Å; F17-L26 HydrophobicContact CZ-CG 3.64Å; F17-V47 HydrophobicContact CD2-CG1 4.17Å; F17-V47 HydrophobicContact CE2-CB 4.25Å; F17-V47 HydrophobicContact CE2-CG1 4.35Å; F17-V47 HydrophobicContact CE2-CG2 4.07Å; F17-V64 HydrophobicContact CB-CG1 3.75Å; F17-V64 HydrophobicContact CB-CG2 4.19Å; F17-V64 HydrophobicContact CD1-CG1 4.19Å; F17-V64 HydrophobicContact CD2-CG2 4.04Å; F17-V64 HydrophobicContact CG-CG1 3.98Å; F17-V64 HydrophobicContact CG-CG2 4.06Å
18L93.9Very high91.5Very high100 Ų10073.1 Ų73.152%0.52439%0.393SS..Hα-helixtrans-59.7-37.4177.7-68.8174000112.3N14 L16 G22N14-L18 WeakPolarHBondContact O-CG 3.24Å; N14-L18 PolarHBondContact O-N 3.07Å; L16-L18 PolarHBondContact O-N 3.34Å; L18-G22 VanDerWaalsContact O-CA 3.29Å; L18-G22 WeakPolarHBondContact O-CA 3.32Å; L18-G22 PolarHBondContact O-N 3.13Å
19K93.2Very high91.5Very high165 Ų16571.6 Ų71.672%0.71737%0.374SS*.Hα-helixtrans-68.7-42.2176.9-72.4177.3-179.4-177.30113.4T15 L16 F17T15-K19 WeakPolarHBondContact O-CG 3.17Å; T15-K19 PolarHBondContact O-N 3.43Å; L16-K19 PolarHBondContact O-N 3.36Å; F17-K19 VanDerWaalsContact C-N 3.27Å; F17-K19 PolarHBondContact O-N 3.09Å
20L88.7Confident91.4Very high117 Ų11780.1 Ų80.161%0.61341%0.406SS*.Hα-helixtrans-84.7-39.3-174-67.4178.7000113.1L16 F17L16-L20 HydrophobicContact CD1-CD1 3.82Å; L16-L20 HydrophobicContact CD1-CD2 4.41Å; L16-L20 HydrophobicContact CD1-CG 3.84Å; L16-L20 HydrophobicContact CD2-CD1 4.18Å; L16-L20 HydrophobicContact CG-CD1 3.74Å; L16-L20 HydrophobicContact CG-CG 4.15Å; L16-L20 WeakPolarHBondContact O-CG 3.29Å; L16-L20 PolarHBondContact O-N 3.4Å; F17-L20 PolarHBondContact O-N 3.19Å
21A77.7Confident91.2Very high14 Ų1481.6 Ų81.612%0.11642%0.415CS..Hα-helixtrans-146.324-163.400000111.7F17 H23 S24F17-A21 HydrophobicContact CD2-CB 4.21Å; F17-A21 HydrophobicContact CE2-CB 3.98Å; F17-A21 CarbonylContact O-C 3.56Å; F17-A21 PolarHBondContact O-N 3.07Å; A21-H23 PolarHBondContact O-N 3.46Å; A21-S24 WeakPolarHBondContact O-CA 3.25Å; A21-S24 VanDerWaalsContact O-CB 3.25Å; A21-S24 WeakPolarHBondContact O-CB 3.47Å; A21-S24 PolarHBondContact O-N 3.01Å; A21-S24 PolarHBondContact O-OG 2.99Å
22G68.4Low91.1Very high33 Ų3389.7 Ų89.734%0.3445%0.452SS..THydrogen-bonded Turntrans-55.4-12.1-171.900000116.7F17 L18F17-G22 PolarHBondContact O-N 2.74Å; L18-G22 VanDerWaalsContact O-CA 3.29Å; L18-G22 WeakPolarHBondContact O-CA 3.32Å; L18-G22 PolarHBondContact O-N 3.13Å
23H75.5Confident91Very high197 Ų19790.5 Ų90.591%0.91246%0.456SS*.THydrogen-bonded Turntrans-93.1-12173.4-53.595000114A21A21-H23 PolarHBondContact O-N 3.46Å
24S82.8Confident90.8Very high63 Ų6393.6 Ų93.644%0.44148%0.475SS..SBendtrans-79.4137.5179.3-60.30000109.8F17 A21F17-S24 WeakPolarHBondContact CZ-O 3.27Å; A21-S24 WeakPolarHBondContact O-CA 3.25Å; A21-S24 VanDerWaalsContact O-CB 3.25Å; A21-S24 WeakPolarHBondContact O-CB 3.47Å; A21-S24 PolarHBondContact O-N 3.01Å; A21-S24 PolarHBondContact O-OG 2.99Å
25K89.7Confident90.6Very high197 Ų19794.9 Ų94.986%0.85748%0.481SS*.PPolyproline II helixtrans-75.3128.6173.3-66.4-176178.5-178.50109.7
26L95.3Very high90.1Very high54 Ų5492.9 Ų92.928%0.28347%0.474SS..PPolyproline II helixtrans-64.6137.1167.4-68.1176.8000109.6F17 L44 V47 V64F17-L26 HydrophobicContact CD1-CD1 4.47Å; F17-L26 HydrophobicContact CD1-CD2 4.23Å; F17-L26 HydrophobicContact CD2-CD2 4.04Å; F17-L26 HydrophobicContact CE1-CD1 4.03Å; F17-L26 HydrophobicContact CE1-CD2 3.76Å; F17-L26 HydrophobicContact CE1-CG 3.76Å; F17-L26 HydrophobicContact CE2-CD2 3.55Å; F17-L26 HydrophobicContact CE2-CG 4.32Å; F17-L26 HydrophobicContact CG-CD2 4.36Å; F17-L26 HydrophobicContact CZ-CD1 4.42Å; F17-L26 HydrophobicContact CZ-CD2 3.38Å; F17-L26 HydrophobicContact CZ-CG 3.64Å; L26-L44 HydrophobicContact CD1-CB 3.84Å; L26-V47 HydrophobicContact CD2-CB 4.09Å; L26-V47 HydrophobicContact CD2-CG1 4.49Å; L26-V64 HydrophobicContact CD1-CB 4.38Å; L26-V64 HydrophobicContact CD1-CG1 4.46Å; L26-V64 HydrophobicContact CD2-CB 4Å; L26-V64 HydrophobicContact CD2-CG2 3.55Å
27Q95.8Very high89.4Confident119 Ų11993.6 Ų93.656%0.55648%0.478SS*.BIsolated β-bridgetrans-79.8147.2169-61.5-177.3-0.500109.2S29 G45 E46Q27-S29 PolarHBondContact O-N 2.82Å; Q27-G45 CarbonylContact O-C 3.58Å; Q27-G45 WeakPolarHBondContact O-CA 3.45Å; Q27-E46 PolarHBondContact N-O 2.96Å; Q27-E46 PolarHBondContact O-N 2.8Å
28V96.4Very high88.9Confident141 Ų14194.6 Ų94.686%0.85549%0.492SS*.PPolyproline II helixtrans-62.4123.9173.6178.10000108.7
29S95.8Very high88.7Confident24 Ų2491.7 Ų91.717%0.16848%0.48CS..PPolyproline II helixtrans-95.9140.9174.8-1750000110.5Q27 V31 E46Q27-S29 PolarHBondContact O-N 2.82Å; S29-V31 VanDerWaalsContact OG-CB 3.29Å; S29-V31 WeakPolarHBondContact OG-CB 3.21Å; S29-V31 VanDerWaalsContact OG-CG2 3.26Å; S29-V31 WeakPolarHBondContact OG-CG2 3.41Å; S29-V31 PolarHBondContact OG-N 2.89Å; S29-V31 VanDerWaalsContact OG-N 3.09Å; S29-E46 WeakPolarHBondContact CB-OE1 3.5Å; S29-E46 PolarHBondContact OG-OE1 3.32Å
30R95.1Very high88.8Confident242 Ų24289.2 Ų89.291%0.91348%0.48SS*.  trans-97.74.7168.3-64-176.4-179.5-179.8-0.1112.4
31V94.9Very high89.1Confident31 Ų3184.6 Ų84.619%0.18846%0.457CS..  trans-75.5129.2-177.8-176.80000108.7R9 S29 L33 E46 V63R9-V31 HydrophobicContact CG-CG1 4.39Å; S29-V31 VanDerWaalsContact OG-CB 3.29Å; S29-V31 WeakPolarHBondContact OG-CB 3.21Å; S29-V31 VanDerWaalsContact OG-CG2 3.26Å; S29-V31 WeakPolarHBondContact OG-CG2 3.41Å; S29-V31 PolarHBondContact OG-N 2.89Å; S29-V31 VanDerWaalsContact OG-N 3.09Å; V31-L33 HydrophobicContact CG1-CD2 3.52Å; V31-L33 HydrophobicContact CG1-CG 3.81Å; V31-E46 VanDerWaalsContact CG2-OE1 3.28Å; V31-E46 WeakPolarHBondContact CG2-OE1 3.4Å; V31-V63 HydrophobicContact CG1-CG2 4.49Å; V31-V63 HydrophobicContact CG2-CG2 4.3Å
32Q95.4Very high90Very high181 Ų18191.3 Ų91.385%0.84648%0.479SS*.  trans-104.1125.8165.9-63179.52300107.3
33L95.3Very high91.4Very high29 Ų2991.6 Ų91.615%0.15247%0.474CS..EExtended strand (participates in β ladder)trans-110138.9179.7-65.7180000109.7R9 L11 V31 L41 V43 V63 V65R9-L33 HydrophobicContact CB-CD2 4.43Å; R9-L33 HydrophobicContact CG-CD2 4.37Å; L11-L33 HydrophobicContact CD1-CD1 4.16Å; L11-L33 HydrophobicContact CD2-CD1 3.45Å; L11-L33 VanDerWaalsContact CD2-CD1 3.45Å; L11-L33 HydrophobicContact CG-CD1 4.48Å; V31-L33 HydrophobicContact CG1-CD2 3.52Å; V31-L33 HydrophobicContact CG1-CG 3.81Å; L33-L41 HydrophobicContact CB-CB 3.95Å; L33-L41 HydrophobicContact CB-CD2 4.5Å; L33-L41 HydrophobicContact CD1-CD2 4.19Å; L33-L41 PolarHBondContact O-N 2.87Å; L33-V43 HydrophobicContact CB-CG2 4.18Å; L33-V43 HydrophobicContact CD1-CG2 3.72Å; L33-V43 HydrophobicContact CG-CG2 3.78Å; L33-V63 HydrophobicContact CD1-CG1 4Å; L33-V65 HydrophobicContact CD1-CG1 3.64Å
34T92.4Very high92.4Very high76 Ų7684.6 Ų84.647%0.46644%0.443SS..EExtended strand (participates in β ladder)trans-129.3131.5178.6-50.80000107.6G38 S39T34-G38 VanDerWaalsContact CG2-O 3.22Å; T34-G38 WeakPolarHBondContact CG2-O 3.41Å; T34-S39 CarbonylContact C-O 3.52Å; T34-S39 WeakPolarHBondContact CA-O 3.41Å
35L90.2Very high93.1Very high71 Ų7181.7 Ų81.737%0.37242%0.423SS..  trans-71.2173.8172.5-61-173.7000110.3D37 G38 S39 L41L35-D37 WeakPolarHBondContact CB-OD1 3Å; L35-D37 PolarHBondContact O-N 2.96Å; L35-D37 VanDerWaalsContact O-N 3.12Å; L35-G38 PolarHBondContact O-N 3.17Å; L35-S39 WeakPolarHBondContact CD1-OG 3.44Å; L35-S39 PolarHBondContact N-O 3.21Å; L35-L41 HydrophobicContact CD2-CB 3.99Å; L35-L41 HydrophobicContact CD2-CD1 4.25Å; L35-L41 HydrophobicContact CD2-CD2 4.01Å; L35-L41 HydrophobicContact CD2-CG 4.31Å; L35-L41 HydrophobicContact CG-CB 4.25Å
36A84.7Confident93.4Very high49 Ų4973.8 Ų73.841%0.40539%0.389SS..THydrogen-bonded Turntrans-62.6-19.4-176.600000114.5R183A36-R183 VanDerWaalsContact C-NE 3.33Å
37D80.6Confident93.4Very high51 Ų5171.7 Ų71.727%0.27338%0.379SS..THydrogen-bonded Turntrans-920.5178.253.7-2.7000111.6L35 S39 K129 S130 A131 R183L35-D37 WeakPolarHBondContact CB-OD1 3Å; L35-D37 PolarHBondContact O-N 2.96Å; L35-D37 VanDerWaalsContact O-N 3.12Å; D37-S39 VanDerWaalsContact C-N 3.3Å; D37-S39 WeakPolarHBondContact OD1-CB 3.28Å; D37-S39 PolarHBondContact OD1-N 3.18Å; D37-S39 PolarHBondContact OD1-OG 2.89Å; D37-S39 VanDerWaalsContact OD1-OG 3.12Å; D37-K129 VanDerWaalsContact C-C 3.5Å; D37-K129 CarbonylContact C-O 3.44Å; D37-S130 WeakPolarHBondContact O-CA 3.31Å; D37-A131 HydrophobicContact CB-CB 3.99Å; D37-R183 HydrophobicContact CB-CG 4.37Å; D37-R183 VanDerWaalsContact N-CZ 3.27Å; D37-R183 IonicContact OD1-CZ 3.38Å; D37-R183 IonicContact OD1-NH2 2.87Å; D37-R183 PolarHBondContact OD1-NH2 2.99Å; D37-R183 IonicContact OD2-CZ 3.06Å; D37-R183 IonicContact OD2-NH1 2.69Å; D37-R183 IonicContact OD2-NH2 3.64Å; D37-R183 PolarHBondContact OD2-NH2 3.11Å
38G85.9Confident93.4Very high32 Ų3274.6 Ų74.633%0.3338%0.384SS..SBendtrans86.9-5.4-172.500000114.4T34 L35 K129T34-G38 VanDerWaalsContact CG2-O 3.22Å; T34-G38 WeakPolarHBondContact CG2-O 3.41Å; L35-G38 PolarHBondContact O-N 3.17Å; G38-K129 WeakPolarHBondContact CA-O 3.21Å; G38-K129 PolarHBondContact N-O 3.02Å; G38-K129 VanDerWaalsContact N-O 3.12Å
39S89.6Confident93.2Very high39 Ų3969.7 Ų69.727%0.27335%0.353SS..  trans-68.9143.8177.587.50000110.2T34 L35 D37T34-S39 CarbonylContact C-O 3.52Å; T34-S39 WeakPolarHBondContact CA-O 3.41Å; L35-S39 WeakPolarHBondContact CD1-OG 3.44Å; L35-S39 PolarHBondContact N-O 3.21Å; D37-S39 VanDerWaalsContact C-N 3.3Å; D37-S39 WeakPolarHBondContact OD1-CB 3.28Å; D37-S39 PolarHBondContact OD1-N 3.18Å; D37-S39 PolarHBondContact OD1-OG 2.89Å; D37-S39 VanDerWaalsContact OD1-OG 3.12Å
40P93.9Very high93.1Very high113 Ų11377.8 Ų77.873%0.73438%0.38SS*.EExtended strand (participates in β ladder)trans-70.5142.8177.529.1-34.2000110.8
41L94.8Very high93Very high21 Ų2167.1 Ų67.111%0.1134%0.341CS..EExtended strand (participates in β ladder)trans-105.4122.4166.8-17764.3000108.9L11 L33 L35 V43 V65 E66L11-L41 HydrophobicContact CD1-CD2 3.82Å; L33-L41 HydrophobicContact CB-CB 3.95Å; L33-L41 HydrophobicContact CB-CD2 4.5Å; L33-L41 HydrophobicContact CD1-CD2 4.19Å; L33-L41 PolarHBondContact O-N 2.87Å; L35-L41 HydrophobicContact CD2-CB 3.99Å; L35-L41 HydrophobicContact CD2-CD1 4.25Å; L35-L41 HydrophobicContact CD2-CD2 4.01Å; L35-L41 HydrophobicContact CD2-CG 4.31Å; L35-L41 HydrophobicContact CG-CB 4.25Å; L41-V43 PolarHBondContact O-N 2.69Å; L41-V43 VanDerWaalsContact O-N 3.17Å; L41-V65 HydrophobicContact CD2-CB 4.15Å; L41-V65 HydrophobicContact CD2-CG1 4.02Å; L41-V65 HydrophobicContact CD2-CG2 4.2Å; L41-V65 HydrophobicContact CG-CB 4.17Å; L41-V65 HydrophobicContact CG-CG1 4.22Å; L41-E66 VanDerWaalsContact CD1-O 3.25Å; L41-E66 WeakPolarHBondContact CD1-O 3.47Å
42R97.2Very high93Very high155 Ų15574.4 Ų74.459%0.58537%0.365SS*.  trans-69.9113.6-173.9-179.1172.3173.3-162.16111.3L44 V65 E66R42-L44 HydrophobicContact CG-CD2 4.49Å; R42-V65 VanDerWaalsContact O-CA 3.26Å; R42-V65 WeakPolarHBondContact O-CA 3.24Å; R42-E66 HydrophobicContact CB-CB 4.37Å; R42-E66 VanDerWaalsContact CD-OE2 3.27Å; R42-E66 WeakPolarHBondContact CD-OE2 3.25Å; R42-E66 IonicContact CZ-OE1 3.48Å; R42-E66 IonicContact CZ-OE2 2.7Å; R42-E66 IonicContact NE-OE1 3.95Å; R42-E66 IonicContact NE-OE2 3.21Å; R42-E66 VanDerWaalsContact NH1-CD 3.28Å; R42-E66 IonicContact NH1-OE1 3.9Å; R42-E66 PolarHBondContact NH1-OE1 3.12Å; R42-E66 IonicContact NH1-OE2 3.82Å; R42-E66 PolarHBondContact NH1-OE2 2.87Å; R42-E66 IonicContact NH2-OE1 3.96Å; R42-E66 PolarHBondContact O-N 3.45Å
43V97.9Very high93Very high38 Ų3866.7 Ų66.723%0.2333%0.33CS..EExtended strand (participates in β ladder)trans-85.8129.5173.4176.60000110L33 L41 V63 V65L33-V43 HydrophobicContact CB-CG2 4.18Å; L33-V43 HydrophobicContact CD1-CG2 3.72Å; L33-V43 HydrophobicContact CG-CG2 3.78Å; L41-V43 PolarHBondContact O-N 2.69Å; L41-V43 VanDerWaalsContact O-N 3.17Å; V43-V63 HydrophobicContact CB-CG1 4.29Å; V43-V63 HydrophobicContact CG1-CG1 3.52Å; V43-V63 HydrophobicContact CG2-CG1 3.88Å; V43-V65 HydrophobicContact CG2-CG1 4.28Å
44L96.7Very high92.9Very high51 Ų5172.6 Ų72.627%0.26735%0.35SS..EExtended strand (participates in β ladder)trans-94.3-26.6174.9-62.7-174.8000112.8N14 L26 R42 V64 E66N14-L44 HydrophobicContact CB-CD1 3.65Å; N14-L44 WeakPolarHBondContact OD1-CD1 3.39Å; L26-L44 HydrophobicContact CD1-CB 3.84Å; R42-L44 HydrophobicContact CG-CD2 4.49Å; L44-V64 HydrophobicContact CB-CB 4.49Å; L44-V64 HydrophobicContact CB-CG1 4.38Å; L44-V64 HydrophobicContact CD1-CG1 4.29Å; L44-V64 PolarHBondContact N-O 2.89Å; L44-E66 HydrophobicContact CD1-CG 3.74Å; L44-E66 HydrophobicContact CD2-CG 3.82Å; L44-E66 HydrophobicContact CG-CG 3.9Å
45G97.2Very high92.8Very high2 Ų273.6 Ų73.62%0.02136%0.36CS..EExtended strand (participates in β ladder)trans154.9-169.218000000111.9Q27 V64Q27-G45 CarbonylContact O-C 3.58Å; Q27-G45 WeakPolarHBondContact O-CA 3.45Å; G45-V64 PolarHBondContact O-N 2.83Å
46E96.9Very high93Very high30 Ų3073.9 Ų73.914%0.1436%0.359CS..EExtended strand (participates in β ladder)trans-119.1149.8176.4-82.7174.6-119.100111.4R9 Q27 S29 V31 A62 V63R9-E46 IonicContact NH2-OE2 3.14Å; R9-E46 PolarHBondContact NH2-OE2 2.98Å; R9-E46 VanDerWaalsContact NH2-OE2 3.14Å; Q27-E46 PolarHBondContact N-O 2.96Å; Q27-E46 PolarHBondContact O-N 2.8Å; S29-E46 WeakPolarHBondContact CB-OE1 3.5Å; S29-E46 PolarHBondContact OG-OE1 3.32Å; V31-E46 VanDerWaalsContact CG2-OE1 3.28Å; V31-E46 WeakPolarHBondContact CG2-OE1 3.4Å; E46-A62 WeakPolarHBondContact CA-O 3.22Å; E46-V63 HydrophobicContact CG-CB 4.47Å; E46-V63 HydrophobicContact CG-CG2 3.96Å
47V95.5Very high93.5Very high11 Ų1175.5 Ų75.57%0.06736%0.361CS..EExtended strand (participates in β ladder)trans-139.8135.5177610000110.1F17 L26 L49 A62 V64F17-V47 HydrophobicContact CD2-CG1 4.17Å; F17-V47 HydrophobicContact CE2-CB 4.25Å; F17-V47 HydrophobicContact CE2-CG1 4.35Å; F17-V47 HydrophobicContact CE2-CG2 4.07Å; L26-V47 HydrophobicContact CD2-CB 4.09Å; L26-V47 HydrophobicContact CD2-CG1 4.49Å; V47-L49 HydrophobicContact CG1-CD1 3.64Å; V47-L49 HydrophobicContact CG1-CG 3.86Å; V47-L49 HydrophobicContact CG2-CD2 4.01Å; V47-L49 HydrophobicContact CG2-CG 4.05Å; V47-L49 PolarHBondContact O-N 3.26Å; V47-A62 PolarHBondContact N-O 2.93Å; V47-A62 PolarHBondContact O-N 3.47Å; V47-V64 HydrophobicContact CB-CG2 4.43Å; V47-V64 HydrophobicContact CG1-CG2 3.58Å
48R94.4Very high94.3Very high180 Ų18073 Ų7368%0.67935%0.348SS*.EExtended strand (participates in β ladder)trans-80.2118.5172.2-170.4177.6-173.3-173.83.6109.4I60R48-I60 WeakPolarHBondContact CA-O 3.44Å
49L92.7Very high94.7Very high38 Ų3874 Ų7420%0.19935%0.348CS..EExtended strand (participates in β ladder)trans-128.7176.4179.4-64.9171.8000110.5I12 V47 P59 I60 A62I12-L49 HydrophobicContact CD1-CD1 3.1Å; V47-L49 HydrophobicContact CG1-CD1 3.64Å; V47-L49 HydrophobicContact CG1-CG 3.86Å; V47-L49 HydrophobicContact CG2-CD2 4.01Å; V47-L49 HydrophobicContact CG2-CG 4.05Å; V47-L49 PolarHBondContact O-N 3.26Å; L49-P59 CarbonylContact O-C 3.58Å; L49-P59 WeakPolarHBondContact O-CA 3.09Å; L49-I60 PolarHBondContact N-O 3.33Å; L49-I60 PolarHBondContact O-N 3.46Å; L49-A62 HydrophobicContact CD1-CB 4.32Å
50R93.6Very high95Very high193 Ų19373 Ų7373%0.72834%0.34SS*.EExtended strand (participates in β ladder)trans-122.7124.8169.6-65.6177.6-176.4153.40108.6F58R50-F58 CarbonylContact C-O 3.57Å; R50-F58 VanDerWaalsContact CA-O 3.32Å; R50-F58 WeakPolarHBondContact CA-O 3.33Å
51I94.3Very high95Very high19 Ų1971.2 Ų71.210%0.09732%0.324CS..EExtended strand (participates in β ladder)trans-88123.6167-62.7177000106.5M1 T10 L53 F58 I60 M74 F78M1-I51 HydrophobicContact CE-CD1 3.75Å; M1-I51 HydrophobicContact CE-CG1 4.12Å; M1-I51 HydrophobicContact SD-CD1 4.12Å; M1-I51 HydrophobicContact SD-CG2 4.49Å; T10-I51 HydrophobicContact CG2-CD1 4.14Å; I51-L53 HydrophobicContact CG2-CD2 4.03Å; I51-L53 HydrophobicContact CG2-CG 4.05Å; I51-F58 PolarHBondContact N-O 3.12Å; I51-F58 WeakPolarHBondContact O-CB 3.22Å; I51-F58 WeakPolarHBondContact O-CD2 3.38Å; I51-F58 PolarHBondContact O-N 2.6Å; I51-I60 HydrophobicContact CD1-CG2 3.99Å; I51-I60 HydrophobicContact CG1-CG2 3.97Å; I51-M74 HydrophobicContact CD1-CE 4.34Å; I51-M74 HydrophobicContact CG2-CE 4.22Å; I51-F78 HydrophobicContact CB-CE2 3.93Å; I51-F78 HydrophobicContact CB-CZ 4.2Å; I51-F78 HydrophobicContact CD1-CD2 3.82Å; I51-F78 HydrophobicContact CD1-CE2 3.72Å; I51-F78 HydrophobicContact CD1-CZ 4.35Å; I51-F78 HydrophobicContact CG1-CE2 4.24Å; I51-F78 HydrophobicContact CG2-CE2 4.42Å; I51-F78 HydrophobicContact CG2-CZ 4.23Å
52R94.5Very high95.1Very high183 Ų18370.2 Ų70.269%0.69132%0.319SS*.EExtended strand (participates in β ladder)trans-97.1121174.8-173.6174.165142.5-1.2109.5R54 E56R52-R54 WeakPolarHBondContact CG-O 3.41Å; R52-E56 WeakPolarHBondContact CA-O 3.39Å
53L94.5Very high95.2Very high20 Ų2062.9 Ų62.911%0.10529%0.291CS..EExtended strand (participates in β ladder)trans-120.3115.7173.8-60.6177.5000107.6I51 S55 E56 F58 M74 F78 F84 I100 V102I51-L53 HydrophobicContact CG2-CD2 4.03Å; I51-L53 HydrophobicContact CG2-CG 4.05Å; L53-S55 PolarHBondContact O-N 3.32Å; L53-E56 PolarHBondContact N-O 3.12Å; L53-E56 PolarHBondContact O-N 3.41Å; L53-F58 HydrophobicContact CB-CD2 4.37Å; L53-F58 HydrophobicContact CB-CE2 4.03Å; L53-F58 HydrophobicContact CD1-CD2 4.32Å; L53-F58 HydrophobicContact CD1-CE2 4.25Å; L53-F58 HydrophobicContact CG-CD2 4.33Å; L53-F58 HydrophobicContact CG-CE2 4.38Å; L53-M74 HydrophobicContact CD1-CE 4.36Å; L53-F78 HydrophobicContact CD1-CE1 4.02Å; L53-F78 HydrophobicContact CD1-CZ 4.06Å; L53-F84 HydrophobicContact CD1-CE1 3.95Å; L53-F84 HydrophobicContact CD1-CE2 4Å; L53-F84 HydrophobicContact CD1-CZ 3.46Å; L53-F84 VanDerWaalsContact CD1-CZ 3.46Å; L53-I100 HydrophobicContact CB-CG2 4.42Å; L53-V102 HydrophobicContact CB-CG2 4.03Å; L53-V102 HydrophobicContact CD2-CG2 4.37Å
54R92.6Very high95.1Very high153 Ų15361 Ų6158%0.57728%0.28SS*.THydrogen-bonded Turntrans53.4-123.4-168.8-55-59.7-166.3166.58.7110.9R52 I100 D101 V102R52-R54 WeakPolarHBondContact CG-O 3.41Å; R54-I100 HydrophobicContact CG-CG2 4.28Å; R54-D101 PolarHBondContact NE-O 3.25Å; R54-D101 PolarHBondContact NH2-O 3.35Å; R54-V102 HydrophobicContact CG-CG2 4.25Å
55S91.6Very high95.2Very high96 Ų9658.6 Ų58.667%0.67127%0.267SS*.THydrogen-bonded Turntrans-85.9-11.2177.750.80000113.7L53L53-S55 PolarHBondContact O-N 3.32Å
56E94.8Very high95.1Very high78 Ų7861.6 Ų61.636%0.36428%0.281SS..EExtended strand (participates in β ladder)trans-96.1144.7-170.4-67.7-60.3127.900112R52 L53 F58 I100R52-E56 WeakPolarHBondContact CA-O 3.39Å; L53-E56 PolarHBondContact N-O 3.12Å; L53-E56 PolarHBondContact O-N 3.41Å; E56-F58 HydrophobicContact CB-CD2 4.45Å; E56-F58 HydrophobicContact CB-CE2 3.55Å; E56-F58 HydrophobicContact CB-CZ 3.93Å; E56-I100 HydrophobicContact CB-CD1 3.62Å; E56-I100 HydrophobicContact CG-CD1 3.64Å; E56-I100 HydrophobicContact CG-CG1 4.1Å
57N95.3Very high94.8Very high82 Ų8263.8 Ų63.844%0.43931%0.311SS..EExtended strand (participates in β ladder)trans-116.5128.8179.6-72.5-85.6000110.7
58F95.5Very high94.7Very high0 Ų064.8 Ų64.80%032%0.316CS..EExtended strand (participates in β ladder)trans-116.9105.5-174.7-65.1-88.2000110.2R50 I51 L53 E56 F78 Y82 F84 I100R50-F58 CarbonylContact C-O 3.57Å; R50-F58 VanDerWaalsContact CA-O 3.32Å; R50-F58 WeakPolarHBondContact CA-O 3.33Å; I51-F58 PolarHBondContact N-O 3.12Å; I51-F58 WeakPolarHBondContact O-CB 3.22Å; I51-F58 WeakPolarHBondContact O-CD2 3.38Å; I51-F58 PolarHBondContact O-N 2.6Å; L53-F58 HydrophobicContact CB-CD2 4.37Å; L53-F58 HydrophobicContact CB-CE2 4.03Å; L53-F58 HydrophobicContact CD1-CD2 4.32Å; L53-F58 HydrophobicContact CD1-CE2 4.25Å; L53-F58 HydrophobicContact CG-CD2 4.33Å; L53-F58 HydrophobicContact CG-CE2 4.38Å; E56-F58 HydrophobicContact CB-CD2 4.45Å; E56-F58 HydrophobicContact CB-CE2 3.55Å; E56-F58 HydrophobicContact CB-CZ 3.93Å; F58-F78 HydrophobicContact CB-CE2 3.45Å; F58-F78 VanDerWaalsContact CB-CE2 3.45Å; F58-F78 HydrophobicContact CB-CZ 3.61Å; F58-F78 HydrophobicContact CD1-CZ 4.24Å; F58-F78 HydrophobicContact CD2-CZ 4.2Å; F58-F78 HydrophobicContact CG-CE2 4.12Å; F58-F78 AromaticContact CG-CZ 3.76Å; F58-F78 HydrophobicContact CG-CZ 3.76Å; F58-Y82 HydrophobicContact CB-CD2 4.34Å; F58-Y82 HydrophobicContact CB-CE2 3.9Å; F58-Y82 AromaticContact CD1-CD1 3.49Å; F58-Y82 HydrophobicContact CD1-CD1 3.49Å; F58-Y82 VanDerWaalsContact CD1-CD1 3.49Å; F58-Y82 AromaticContact CD1-CD2 3.74Å; F58-Y82 HydrophobicContact CD1-CD2 3.74Å; F58-Y82 AromaticContact CD1-CE1 3.67Å; F58-Y82 HydrophobicContact CD1-CE1 3.67Å; F58-Y82 AromaticContact CD1-CE2 3.92Å; F58-Y82 HydrophobicContact CD1-CE2 3.92Å; F58-Y82 AromaticContact CD1-CG 3.52Å; F58-Y82 HydrophobicContact CD1-CG 3.52Å; F58-Y82 AromaticContact CD1-CZ 3.87Å; F58-Y82 AromaticContact CE1-CD1 3.85Å; F58-Y82 HydrophobicContact CE1-CD1 3.85Å; F58-Y82 HydrophobicContact CE1-CE1 4.37Å; F58-Y82 AromaticContact CE1-CG 3.92Å; F58-Y82 HydrophobicContact CE1-CG 3.92Å; F58-Y82 HydrophobicContact CG-CD2 4.42Å; F58-Y82 HydrophobicContact CG-CE2 4.39Å; F58-F84 HydrophobicContact CD1-CE2 4.45Å; F58-F84 AromaticContact CE1-CE2 3.98Å; F58-F84 HydrophobicContact CE1-CE2 3.98Å; F58-F84 HydrophobicContact CE1-CZ 4.2Å; F58-F84 HydrophobicContact CE2-CZ 4.17Å; F58-F84 HydrophobicContact CZ-CE2 4.05Å; F58-F84 AromaticContact CZ-CZ 3.8Å; F58-F84 HydrophobicContact CZ-CZ 3.8Å; F58-I100 HydrophobicContact CE2-CD1 3.67Å; F58-I100 HydrophobicContact CZ-CD1 3.34Å
59P95.8Very high94.4Very high51 Ų5164 Ų6433%0.33132%0.32SS..EExtended strand (participates in β ladder)trans-60.3136.6172.9-21.632.9000111.2L49 Y82L49-P59 CarbonylContact O-C 3.58Å; L49-P59 WeakPolarHBondContact O-CA 3.09Å; P59-Y82 WeakPolarHBondContact CD-OH 3.35Å; P59-Y82 PolarHBondContact O-OH 3.33Å
60I95.1Very high94.3Very high19 Ų1967.5 Ų67.510%0.09733%0.331CS..EExtended strand (participates in β ladder)trans-146.7145.6176.1-169.761.9000109.9T10 R48 L49 I51 F78T10-I60 HydrophobicContact CG2-CG1 4.26Å; R48-I60 WeakPolarHBondContact CA-O 3.44Å; L49-I60 PolarHBondContact N-O 3.33Å; L49-I60 PolarHBondContact O-N 3.46Å; I51-I60 HydrophobicContact CD1-CG2 3.99Å; I51-I60 HydrophobicContact CG1-CG2 3.97Å; I60-F78 HydrophobicContact CB-CD2 4.31Å; I60-F78 HydrophobicContact CD1-CB 4.47Å; I60-F78 HydrophobicContact CD1-CD2 4.22Å; I60-F78 HydrophobicContact CG1-CD2 4.23Å
61N95.1Very high94.4Very high76 Ų7662 Ų6241%0.40632%0.321SS..EExtended strand (participates in β ladder)trans-93.693.7166.1-69.6-18.5000107.8R9R9-N61 PolarHBondContact NH2-O 2.83Å
62A96.4Very high94.4Very high0 Ų061.5 Ų61.50%032%0.319CS..EExtended strand (participates in β ladder)trans-82.5142.9-179.300000110.3T10 I12 E46 V47 L49T10-A62 HydrophobicContact CG2-CB 4.43Å; I12-A62 HydrophobicContact CD1-CB 3.66Å; I12-A62 HydrophobicContact CG1-CB 4.04Å; E46-A62 WeakPolarHBondContact CA-O 3.22Å; V47-A62 PolarHBondContact N-O 2.93Å; V47-A62 PolarHBondContact O-N 3.47Å; L49-A62 HydrophobicContact CD1-CB 4.32Å
63V97.9Very high94.5Very high0 Ų053.3 Ų53.30%029%0.289CS..EExtended strand (participates in β ladder)trans-88.9127173.4-173.20000108.6R9 T10 L11 I12 V31 L33 V43 E46 V65R9-V63 HydrophobicContact CB-CG2 4.3Å; T10-V63 PolarHBondContact O-N 3.34Å; L11-V63 WeakPolarHBondContact CA-O 3.27Å; L11-V63 HydrophobicContact CD2-CB 3.8Å; L11-V63 HydrophobicContact CD2-CG1 4.46Å; L11-V63 HydrophobicContact CD2-CG2 4.43Å; I12-V63 PolarHBondContact N-O 3.03Å; V31-V63 HydrophobicContact CG1-CG2 4.49Å; V31-V63 HydrophobicContact CG2-CG2 4.3Å; L33-V63 HydrophobicContact CD1-CG1 4Å; V43-V63 HydrophobicContact CB-CG1 4.29Å; V43-V63 HydrophobicContact CG1-CG1 3.52Å; V43-V63 HydrophobicContact CG2-CG1 3.88Å; E46-V63 HydrophobicContact CG-CB 4.47Å; E46-V63 HydrophobicContact CG-CG2 3.96Å; V63-V65 HydrophobicContact CG1-CG1 4.06Å
64V97.1Very high94.6Very high0 Ų052.5 Ų52.50%029%0.285CS..EExtended strand (participates in β ladder)trans-91.7128.7176.2-174.60000109I12 F17 L26 L44 G45 V47I12-V64 WeakPolarHBondContact O-CA 3.25Å; F17-V64 HydrophobicContact CB-CG1 3.75Å; F17-V64 HydrophobicContact CB-CG2 4.19Å; F17-V64 HydrophobicContact CD1-CG1 4.19Å; F17-V64 HydrophobicContact CD2-CG2 4.04Å; F17-V64 HydrophobicContact CG-CG1 3.98Å; F17-V64 HydrophobicContact CG-CG2 4.06Å; L26-V64 HydrophobicContact CD1-CB 4.38Å; L26-V64 HydrophobicContact CD1-CG1 4.46Å; L26-V64 HydrophobicContact CD2-CB 4Å; L26-V64 HydrophobicContact CD2-CG2 3.55Å; L44-V64 HydrophobicContact CB-CB 4.49Å; L44-V64 HydrophobicContact CB-CG1 4.38Å; L44-V64 HydrophobicContact CD1-CG1 4.29Å; L44-V64 PolarHBondContact N-O 2.89Å; G45-V64 PolarHBondContact O-N 2.83Å; V47-V64 HydrophobicContact CB-CG2 4.43Å; V47-V64 HydrophobicContact CG1-CG2 3.58Å
65V97.7Very high94.8Very high0 Ų045.2 Ų45.20%026%0.257CS..EExtended strand (participates in β ladder)trans-131.4153.9-172.8-63.40000112L11 I12 N14 L33 L41 R42 V43 V63 L68L11-V65 HydrophobicContact CB-CG2 4.28Å; L11-V65 HydrophobicContact CD2-CG1 4.36Å; I12-V65 PolarHBondContact O-N 3.29Å; N14-V65 PolarHBondContact N-O 3.17Å; L33-V65 HydrophobicContact CD1-CG1 3.64Å; L41-V65 HydrophobicContact CD2-CB 4.15Å; L41-V65 HydrophobicContact CD2-CG1 4.02Å; L41-V65 HydrophobicContact CD2-CG2 4.2Å; L41-V65 HydrophobicContact CG-CB 4.17Å; L41-V65 HydrophobicContact CG-CG1 4.22Å; R42-V65 VanDerWaalsContact O-CA 3.26Å; R42-V65 WeakPolarHBondContact O-CA 3.24Å; V43-V65 HydrophobicContact CG2-CG1 4.28Å; V63-V65 HydrophobicContact CG1-CG1 4.06Å; V65-L68 HydrophobicContact CG2-CB 3.77Å; V65-L68 HydrophobicContact CG2-CD2 4.15Å; V65-L68 HydrophobicContact CG2-CG 4.4Å
66E96.1Very high95Very high64 Ų6441.5 Ų41.530%0.29923%0.232SC..SBendtrans-89.4152.7166-69.1-175.7177.500111.2L41 R42 L44 L68L41-E66 VanDerWaalsContact CD1-O 3.25Å; L41-E66 WeakPolarHBondContact CD1-O 3.47Å; R42-E66 HydrophobicContact CB-CB 4.37Å; R42-E66 VanDerWaalsContact CD-OE2 3.27Å; R42-E66 WeakPolarHBondContact CD-OE2 3.25Å; R42-E66 IonicContact CZ-OE1 3.48Å; R42-E66 IonicContact CZ-OE2 2.7Å; R42-E66 IonicContact NE-OE1 3.95Å; R42-E66 IonicContact NE-OE2 3.21Å; R42-E66 VanDerWaalsContact NH1-CD 3.28Å; R42-E66 IonicContact NH1-OE1 3.9Å; R42-E66 PolarHBondContact NH1-OE1 3.12Å; R42-E66 IonicContact NH1-OE2 3.82Å; R42-E66 PolarHBondContact NH1-OE2 2.87Å; R42-E66 IonicContact NH2-OE1 3.96Å; R42-E66 PolarHBondContact O-N 3.45Å; L44-E66 HydrophobicContact CD1-CG 3.74Å; L44-E66 HydrophobicContact CD2-CG 3.82Å; L44-E66 HydrophobicContact CG-CG 3.9Å; E66-L68 VanDerWaalsContact C-N 3.3Å; E66-L68 PolarHBondContact O-N 3.47Å
67G90.4Very high95.1Very high76 Ų7639 Ų3978%0.78422%0.221SC*.SBendtrans74.310.5172.100000116Q69G67-Q69 PolarHBondContact O-N 2.97Å
68L93Very high95.2Very high33 Ų3335.1 Ų35.117%0.17320%0.2CC..  trans-71.2120173.5-169.568.4000110.1L11 V65 E66 Y70L11-L68 HydrophobicContact CB-CD2 4Å; L11-L68 HydrophobicContact CD1-CD1 4.33Å; V65-L68 HydrophobicContact CG2-CB 3.77Å; V65-L68 HydrophobicContact CG2-CD2 4.15Å; V65-L68 HydrophobicContact CG2-CG 4.4Å; E66-L68 VanDerWaalsContact C-N 3.3Å; E66-L68 PolarHBondContact O-N 3.47Å; L68-Y70 VanDerWaalsContact CD2-O 3.25Å; L68-Y70 WeakPolarHBondContact CD2-O 3.42Å; L68-Y70 VanDerWaalsContact CG-O 3.24Å; L68-Y70 WeakPolarHBondContact CG-O 3.41Å; L68-Y70 PolarHBondContact O-N 2.7Å
69Q88.9Confident95.3Very high162 Ų16235.9 Ų35.976%0.75720%0.204SC*.SBendtrans-64.6-28.2-179.3-65.4178.2-5.700112.9G67G67-Q69 PolarHBondContact O-N 2.97Å
70Y90.9Very high95.3Very high112 Ų11240.8 Ų40.844%0.43922%0.223SC..SBendtrans-98.5149.1176.1-57.6-83.3000110.7L2 L68 S72L2-Y70 HydrophobicContact CB-CD1 4.31Å; L2-Y70 HydrophobicContact CB-CG 4.2Å; L2-Y70 HydrophobicContact CD2-CD1 4.45Å; L2-Y70 HydrophobicContact CD2-CD2 3.73Å; L2-Y70 HydrophobicContact CD2-CE1 4.31Å; L2-Y70 HydrophobicContact CD2-CE2 3.6Å; L2-Y70 HydrophobicContact CD2-CG 4.17Å; L68-Y70 VanDerWaalsContact CD2-O 3.25Å; L68-Y70 WeakPolarHBondContact CD2-O 3.42Å; L68-Y70 VanDerWaalsContact CG-O 3.24Å; L68-Y70 WeakPolarHBondContact CG-O 3.41Å; L68-Y70 PolarHBondContact O-N 2.7Å; Y70-S72 PolarHBondContact O-N 3.32Å
71P94.2Very high95.3Very high78 Ų7844.2 Ų44.251%0.50625%0.248SC..SBendtrans-56.5-37.3175.4-26.734.8000112.7S13 L16S13-P71 WeakPolarHBondContact CB-O 3.1Å; S13-P71 PolarHBondContact N-O 3.21Å; S13-P71 PolarHBondContact OG-O 3.19Å; L16-P71 HydrophobicContact CB-CB 4.41Å; L16-P71 WeakPolarHBondContact CB-O 3.48Å; L16-P71 HydrophobicContact CD2-CB 3.94Å; L16-P71 VanDerWaalsContact CD2-O 3.24Å; L16-P71 WeakPolarHBondContact CD2-O 3.3Å
72S95.7Very high95.3Very high9 Ų942.9 Ų42.96%0.06324%0.238CC..EExtended strand (participates in β ladder)trans-157.7154.2176.556.30000111.8M1 L2 L11 Y70M1-S72 WeakPolarHBondContact CA-O 3.36Å; M1-S72 WeakPolarHBondContact CB-OG 3.16Å; M1-S72 WeakPolarHBondContact CE-OG 3.24Å; M1-S72 WeakPolarHBondContact CG-OG 3.33Å; L2-S72 PolarHBondContact N-O 3.09Å; L11-S72 VanDerWaalsContact O-CA 3.32Å; L11-S72 WeakPolarHBondContact O-CA 3.48Å; Y70-S72 PolarHBondContact O-N 3.32Å
73L95.8Very high95.3Very high11 Ų1144.7 Ų44.76%0.05826%0.257CS..EExtended strand (participates in β ladder)trans-129.4132.3178.3178.8157.4000108.7L2 D4 A7 T10 L11L2-L73 HydrophobicContact CD2-CD1 4.38Å; L2-L73 CarbonylContact O-C 3.14Å; L2-L73 WeakPolarHBondContact O-CA 3.33Å; D4-L73 HydrophobicContact CB-CD1 3.73Å; D4-L73 HydrophobicContact CB-CD2 4Å; D4-L73 HydrophobicContact CB-CG 3.79Å; D4-L73 WeakPolarHBondContact OD2-CD1 3.45Å; A7-L73 HydrophobicContact CB-CD1 4.11Å; A7-L73 HydrophobicContact CB-CD2 3.28Å; A7-L73 HydrophobicContact CB-CG 4.32Å; T10-L73 CarbonylContact C-O 3.48Å; T10-L73 WeakPolarHBondContact CA-O 3.39Å; T10-L73 WeakPolarHBondContact CG2-O 3.49Å; L11-L73 HydrophobicContact CB-CB 4.33Å; L11-L73 PolarHBondContact N-O 3.42Å; L11-L73 PolarHBondContact O-N 3Å
74M97.1Very high95.3Very high3 Ų345.3 Ų45.32%0.01526%0.26CS..EExtended strand (participates in β ladder)trans-94.1113171.8-179.7179.5-69.200108.8M1 L2 D4 I51 L53 F78 I79 L93M1-M74 HydrophobicContact CG-CB 4.16Å; M1-M74 HydrophobicContact SD-CB 3.89Å; M1-M74 HydrophobicContact SD-CE 3.68Å; L2-M74 PolarHBondContact O-N 3.06Å; D4-M74 PolarHBondContact N-O 2.92Å; I51-M74 HydrophobicContact CD1-CE 4.34Å; I51-M74 HydrophobicContact CG2-CE 4.22Å; L53-M74 HydrophobicContact CD1-CE 4.36Å; M74-F78 HydrophobicContact CE-CD1 3.63Å; M74-F78 HydrophobicContact CE-CE1 3.45Å; M74-F78 VanDerWaalsContact CE-CE1 3.45Å; M74-F78 HydrophobicContact CE-CG 4.35Å; M74-F78 HydrophobicContact CE-CZ 4.04Å; M74-F78 HydrophobicContact CG-CB 3.96Å; M74-F78 HydrophobicContact CG-CD1 3.67Å; M74-F78 HydrophobicContact CG-CE1 4.47Å; M74-F78 HydrophobicContact CG-CG 4Å; M74-F78 HydrophobicContact SD-CD1 3.36Å; M74-F78 WeakPolarHBondContact SD-CD1 3.24Å; M74-F78 HydrophobicContact SD-CE1 3.68Å; M74-F78 HydrophobicContact SD-CG 4.25Å; M74-I79 HydrophobicContact CG-CG1 4.12Å; M74-I79 HydrophobicContact SD-CG1 4.22Å; M74-L93 HydrophobicContact CE-CD2 4.45Å; M74-L93 HydrophobicContact SD-CD2 3.88Å
75G96.9Very high95.2Very high0 Ų048.7 Ų48.70%028%0.28CS..  trans-91.2176.7-178.200000113.1A7 T10 D77 F78 I79A7-G75 CarbonylContact O-C 3.54Å; A7-G75 VanDerWaalsContact O-CA 3.25Å; A7-G75 WeakPolarHBondContact O-CA 3.45Å; T10-G75 PolarHBondContact OG1-N 3.17Å; T10-G75 VanDerWaalsContact OG1-N 3.08Å; G75-D77 PolarHBondContact O-N 2.99Å; G75-F78 PolarHBondContact O-N 2.95Å; G75-I79 WeakPolarHBondContact O-CD1 3.32Å; G75-I79 WeakPolarHBondContact O-CG1 3.38Å; G75-I79 PolarHBondContact O-N 2.96Å
76A96.5Very high95.1Very high17 Ų1751 Ų5114%0.1429%0.292CS..Hα-helixtrans-57.9-30.8176.200000112.9A7 F78 I79 Q80A7-A76 PolarHBondContact O-N 2.75Å; A76-F78 VanDerWaalsContact C-N 3.33Å; A76-F78 PolarHBondContact O-N 2.77Å; A76-I79 PolarHBondContact O-N 3.36Å; A76-Q80 VanDerWaalsContact O-CB 3.24Å; A76-Q80 WeakPolarHBondContact O-CB 3.26Å; A76-Q80 VanDerWaalsContact O-CG 3.27Å; A76-Q80 WeakPolarHBondContact O-CG 3.35Å; A76-Q80 PolarHBondContact O-N 3.29Å
77D96.6Very high95.1Very high26 Ų2649.2 Ų49.214%0.13929%0.285CS..Hα-helixtrans-55.1-46.6175.961.5-15.6000112.3G8 R9 T10 G75 S81G8-D77 WeakPolarHBondContact O-CB 2.71Å; R9-D77 WeakPolarHBondContact CA-OD2 3.06Å; R9-D77 IonicContact NE-OD2 3.24Å; R9-D77 PolarHBondContact NE-OD2 2.8Å; T10-D77 WeakPolarHBondContact CB-OD1 3.37Å; T10-D77 VanDerWaalsContact N-CG 3.26Å; T10-D77 PolarHBondContact N-OD1 3.02Å; T10-D77 PolarHBondContact N-OD2 3.04Å; T10-D77 PolarHBondContact OG1-OD1 3.48Å; G75-D77 PolarHBondContact O-N 2.99Å; D77-S81 WeakPolarHBondContact O-CB 3.26Å; D77-S81 PolarHBondContact O-N 3.39Å; D77-S81 VanDerWaalsContact O-N 3.15Å; D77-S81 PolarHBondContact O-OG 3.44Å
78F97.1Very high95.1Very high0 Ų052 Ų520%028%0.281CS..Hα-helixtrans-72.4-47.3178.2-177.1-83.1000111.5T10 I51 L53 F58 I60 M74 G75 A76 Q80 S81 Y82 F84T10-F78 WeakPolarHBondContact OG1-CB 3.42Å; I51-F78 HydrophobicContact CB-CE2 3.93Å; I51-F78 HydrophobicContact CB-CZ 4.2Å; I51-F78 HydrophobicContact CD1-CD2 3.82Å; I51-F78 HydrophobicContact CD1-CE2 3.72Å; I51-F78 HydrophobicContact CD1-CZ 4.35Å; I51-F78 HydrophobicContact CG1-CE2 4.24Å; I51-F78 HydrophobicContact CG2-CE2 4.42Å; I51-F78 HydrophobicContact CG2-CZ 4.23Å; L53-F78 HydrophobicContact CD1-CE1 4.02Å; L53-F78 HydrophobicContact CD1-CZ 4.06Å; F58-F78 HydrophobicContact CB-CE2 3.45Å; F58-F78 VanDerWaalsContact CB-CE2 3.45Å; F58-F78 HydrophobicContact CB-CZ 3.61Å; F58-F78 HydrophobicContact CD1-CZ 4.24Å; F58-F78 HydrophobicContact CD2-CZ 4.2Å; F58-F78 HydrophobicContact CG-CE2 4.12Å; F58-F78 AromaticContact CG-CZ 3.76Å; F58-F78 HydrophobicContact CG-CZ 3.76Å; I60-F78 HydrophobicContact CB-CD2 4.31Å; I60-F78 HydrophobicContact CD1-CB 4.47Å; I60-F78 HydrophobicContact CD1-CD2 4.22Å; I60-F78 HydrophobicContact CG1-CD2 4.23Å; M74-F78 HydrophobicContact CE-CD1 3.63Å; M74-F78 HydrophobicContact CE-CE1 3.45Å; M74-F78 VanDerWaalsContact CE-CE1 3.45Å; M74-F78 HydrophobicContact CE-CG 4.35Å; M74-F78 HydrophobicContact CE-CZ 4.04Å; M74-F78 HydrophobicContact CG-CB 3.96Å; M74-F78 HydrophobicContact CG-CD1 3.67Å; M74-F78 HydrophobicContact CG-CE1 4.47Å; M74-F78 HydrophobicContact CG-CG 4Å; M74-F78 HydrophobicContact SD-CD1 3.36Å; M74-F78 WeakPolarHBondContact SD-CD1 3.24Å; M74-F78 HydrophobicContact SD-CE1 3.68Å; M74-F78 HydrophobicContact SD-CG 4.25Å; G75-F78 PolarHBondContact O-N 2.95Å; A76-F78 VanDerWaalsContact C-N 3.33Å; A76-F78 PolarHBondContact O-N 2.77Å; F78-Q80 PolarHBondContact O-N 2.88Å; F78-S81 PolarHBondContact O-N 3.22Å; F78-Y82 HydrophobicContact CD1-CD2 4.3Å; F78-Y82 AromaticContact CD2-CD2 3.79Å; F78-Y82 HydrophobicContact CD2-CD2 3.79Å; F78-Y82 AromaticContact CD2-CE2 3.82Å; F78-Y82 HydrophobicContact CD2-CE2 3.82Å; F78-Y82 HydrophobicContact CE1-CD2 4.21Å; F78-Y82 AromaticContact CE2-CD2 3.7Å; F78-Y82 HydrophobicContact CE2-CD2 3.7Å; F78-Y82 AromaticContact CE2-CE2 3.71Å; F78-Y82 HydrophobicContact CE2-CE2 3.71Å; F78-Y82 HydrophobicContact CG-CD2 4.1Å; F78-Y82 AromaticContact CZ-CD2 3.92Å; F78-Y82 HydrophobicContact CZ-CD2 3.92Å; F78-Y82 HydrophobicContact CZ-CE2 4.34Å; F78-Y82 WeakPolarHBondContact O-CD2 3.46Å; F78-Y82 PolarHBondContact O-N 2.93Å; F78-F84 HydrophobicContact CD1-CD2 4.31Å; F78-F84 AromaticContact CE1-CD2 3.81Å; F78-F84 HydrophobicContact CE1-CD2 3.81Å; F78-F84 AromaticContact CE1-CE2 3.63Å; F78-F84 HydrophobicContact CE1-CE2 3.63Å; F78-F84 HydrophobicContact CZ-CE2 4.17Å
79I96.3Very high95Very high16 Ų1660.6 Ų60.68%0.08231%0.311CS..Hα-helixtrans-59.3-49.3-176-62.9161.5000110V3 T5 M74 G75 A76 G83 F84 I86V3-I79 HydrophobicContact CG1-CD1 3.93Å; T5-I79 HydrophobicContact CG2-CD1 4.28Å; M74-I79 HydrophobicContact CG-CG1 4.12Å; M74-I79 HydrophobicContact SD-CG1 4.22Å; G75-I79 WeakPolarHBondContact O-CD1 3.32Å; G75-I79 WeakPolarHBondContact O-CG1 3.38Å; G75-I79 PolarHBondContact O-N 2.96Å; A76-I79 PolarHBondContact O-N 3.36Å; I79-G83 PolarHBondContact O-N 3.14Å; I79-G83 VanDerWaalsContact O-N 3.14Å; I79-F84 HydrophobicContact CG2-CB 4.14Å; I79-F84 VanDerWaalsContact CG2-O 3.26Å; I79-F84 WeakPolarHBondContact CG2-O 3.37Å; I79-F84 PolarHBondContact O-N 3.33Å; I79-I86 HydrophobicContact CD1-CD1 4.16Å
80Q95.9Very high95.2Very high154 Ų15460.8 Ų60.872%0.7231%0.305SS*.Hα-helixtrans-69.7-46.1-179.5-67.2176.5-0.700111.9A76 F78 Y82 G83A76-Q80 VanDerWaalsContact O-CB 3.24Å; A76-Q80 WeakPolarHBondContact O-CB 3.26Å; A76-Q80 VanDerWaalsContact O-CG 3.27Å; A76-Q80 WeakPolarHBondContact O-CG 3.35Å; A76-Q80 PolarHBondContact O-N 3.29Å; F78-Q80 PolarHBondContact O-N 2.88Å; Q80-Y82 PolarHBondContact O-N 3.41Å; Q80-Y82 VanDerWaalsContact O-N 3.15Å; Q80-G83 PolarHBondContact O-N 3.05Å
81S95.6Very high95.3Very high91 Ų9160.5 Ų60.564%0.63631%0.306SS*.Hα-helixtrans-61.5-28.5-175.9-63.90000113.3D77 F78D77-S81 WeakPolarHBondContact O-CB 3.26Å; D77-S81 PolarHBondContact O-N 3.39Å; D77-S81 VanDerWaalsContact O-N 3.15Å; D77-S81 PolarHBondContact O-OG 3.44Å; F78-S81 PolarHBondContact O-N 3.22Å
82Y95.8Very high95.3Very high48 Ų4857 Ų5719%0.18828%0.283CS..THydrogen-bonded Turntrans-109.16.3-178.9-66.6-61.6000113.9F58 P59 F78 Q80 F84 C95F58-Y82 HydrophobicContact CB-CD2 4.34Å; F58-Y82 HydrophobicContact CB-CE2 3.9Å; F58-Y82 AromaticContact CD1-CD1 3.49Å; F58-Y82 HydrophobicContact CD1-CD1 3.49Å; F58-Y82 VanDerWaalsContact CD1-CD1 3.49Å; F58-Y82 AromaticContact CD1-CD2 3.74Å; F58-Y82 HydrophobicContact CD1-CD2 3.74Å; F58-Y82 AromaticContact CD1-CE1 3.67Å; F58-Y82 HydrophobicContact CD1-CE1 3.67Å; F58-Y82 AromaticContact CD1-CE2 3.92Å; F58-Y82 HydrophobicContact CD1-CE2 3.92Å; F58-Y82 AromaticContact CD1-CG 3.52Å; F58-Y82 HydrophobicContact CD1-CG 3.52Å; F58-Y82 AromaticContact CD1-CZ 3.87Å; F58-Y82 AromaticContact CE1-CD1 3.85Å; F58-Y82 HydrophobicContact CE1-CD1 3.85Å; F58-Y82 HydrophobicContact CE1-CE1 4.37Å; F58-Y82 AromaticContact CE1-CG 3.92Å; F58-Y82 HydrophobicContact CE1-CG 3.92Å; F58-Y82 HydrophobicContact CG-CD2 4.42Å; F58-Y82 HydrophobicContact CG-CE2 4.39Å; P59-Y82 WeakPolarHBondContact CD-OH 3.35Å; P59-Y82 PolarHBondContact O-OH 3.33Å; F78-Y82 HydrophobicContact CD1-CD2 4.3Å; F78-Y82 AromaticContact CD2-CD2 3.79Å; F78-Y82 HydrophobicContact CD2-CD2 3.79Å; F78-Y82 AromaticContact CD2-CE2 3.82Å; F78-Y82 HydrophobicContact CD2-CE2 3.82Å; F78-Y82 HydrophobicContact CE1-CD2 4.21Å; F78-Y82 AromaticContact CE2-CD2 3.7Å; F78-Y82 HydrophobicContact CE2-CD2 3.7Å; F78-Y82 AromaticContact CE2-CE2 3.71Å; F78-Y82 HydrophobicContact CE2-CE2 3.71Å; F78-Y82 HydrophobicContact CG-CD2 4.1Å; F78-Y82 AromaticContact CZ-CD2 3.92Å; F78-Y82 HydrophobicContact CZ-CD2 3.92Å; F78-Y82 HydrophobicContact CZ-CE2 4.34Å; F78-Y82 WeakPolarHBondContact O-CD2 3.46Å; F78-Y82 PolarHBondContact O-N 2.93Å; Q80-Y82 PolarHBondContact O-N 3.41Å; Q80-Y82 VanDerWaalsContact O-N 3.15Å; Y82-F84 VanDerWaalsContact C-N 3.33Å; Y82-F84 PolarHBondContact O-N 3.21Å; Y82-C95 PolarHBondContact O-SG 2.95Å
83G95.7Very high95.3Very high39 Ų3956.8 Ų56.840%0.40228%0.281SS..THydrogen-bonded Turntrans63.836.1176.100000113.4I79 Q80I79-G83 PolarHBondContact O-N 3.14Å; I79-G83 VanDerWaalsContact O-N 3.14Å; Q80-G83 PolarHBondContact O-N 3.05Å
84F97.3Very high95.3Very high12 Ų1258.5 Ų58.55%0.05329%0.288CS..  trans-79.2141174.1-79.3-81.4000111.1L53 F58 F78 I79 Y82 L93 F94 C95 I100L53-F84 HydrophobicContact CD1-CE1 3.95Å; L53-F84 HydrophobicContact CD1-CE2 4Å; L53-F84 HydrophobicContact CD1-CZ 3.46Å; L53-F84 VanDerWaalsContact CD1-CZ 3.46Å; F58-F84 HydrophobicContact CD1-CE2 4.45Å; F58-F84 AromaticContact CE1-CE2 3.98Å; F58-F84 HydrophobicContact CE1-CE2 3.98Å; F58-F84 HydrophobicContact CE1-CZ 4.2Å; F58-F84 HydrophobicContact CE2-CZ 4.17Å; F58-F84 HydrophobicContact CZ-CE2 4.05Å; F58-F84 AromaticContact CZ-CZ 3.8Å; F58-F84 HydrophobicContact CZ-CZ 3.8Å; F78-F84 HydrophobicContact CD1-CD2 4.31Å; F78-F84 AromaticContact CE1-CD2 3.81Å; F78-F84 HydrophobicContact CE1-CD2 3.81Å; F78-F84 AromaticContact CE1-CE2 3.63Å; F78-F84 HydrophobicContact CE1-CE2 3.63Å; F78-F84 HydrophobicContact CZ-CE2 4.17Å; I79-F84 HydrophobicContact CG2-CB 4.14Å; I79-F84 VanDerWaalsContact CG2-O 3.26Å; I79-F84 WeakPolarHBondContact CG2-O 3.37Å; I79-F84 PolarHBondContact O-N 3.33Å; Y82-F84 VanDerWaalsContact C-N 3.33Å; Y82-F84 PolarHBondContact O-N 3.21Å; F84-L93 HydrophobicContact CB-CD1 3.81Å; F84-L93 HydrophobicContact CB-CG 4.25Å; F84-L93 HydrophobicContact CD1-CD1 4.22Å; F84-L93 HydrophobicContact CD1-CD2 4.14Å; F84-L93 HydrophobicContact CD1-CG 3.7Å; F84-L93 HydrophobicContact CE1-CG 4.41Å; F84-L93 HydrophobicContact CG-CD1 4.28Å; F84-L93 HydrophobicContact CG-CD2 4.48Å; F84-L93 HydrophobicContact CG-CG 4.19Å; F84-F94 CarbonylContact C-O 3.54Å; F84-F94 VanDerWaalsContact CA-O 3.31Å; F84-F94 WeakPolarHBondContact CA-O 3.49Å; F84-C95 HydrophobicContact CD1-CB 3.64Å; F84-C95 HydrophobicContact CE1-CB 3.55Å; F84-C95 HydrophobicContact CE2-CB 4.45Å; F84-C95 HydrophobicContact CG-CB 4.15Å; F84-C95 HydrophobicContact CZ-CB 3.97Å; F84-I100 HydrophobicContact CE1-CB 4.41Å; F84-I100 HydrophobicContact CE1-CG2 4.12Å; F84-I100 HydrophobicContact CZ-CD1 4.3Å
85V96.7Very high95.3Very high71 Ų7158.4 Ų58.443%0.4329%0.288SS..EExtended strand (participates in β ladder)trans-114.6134.1173.4179.40000108.4L93 F94V85-L93 WeakPolarHBondContact O-CA 3.43Å; V85-F94 HydrophobicContact CB-CD1 3.87Å; V85-F94 HydrophobicContact CB-CD2 4.42Å; V85-F94 HydrophobicContact CB-CE1 3.38Å; V85-F94 HydrophobicContact CB-CE2 3.98Å; V85-F94 HydrophobicContact CB-CG 4.38Å; V85-F94 HydrophobicContact CB-CZ 3.44Å; V85-F94 VanDerWaalsContact CB-CZ 3.44Å; V85-F94 HydrophobicContact CG1-CD1 4.15Å; V85-F94 HydrophobicContact CG1-CE1 3.3Å; V85-F94 HydrophobicContact CG1-CZ 3.54Å; V85-F94 HydrophobicContact CG2-CE1 4.33Å; V85-F94 HydrophobicContact CG2-CE2 4.16Å; V85-F94 HydrophobicContact CG2-CZ 3.88Å; V85-F94 PolarHBondContact N-O 2.97Å; V85-F94 PolarHBondContact O-N 2.68Å
86I95.7Very high95Very high50 Ų5065.9 Ų65.926%0.25632%0.323SS..EExtended strand (participates in β ladder)trans-94.5105.2174.3-58.8168.8000107.3V3 T5 I79 L88 L93 L104V3-I86 HydrophobicContact CG1-CD1 3.52Å; V3-I86 HydrophobicContact CG1-CG1 4.09Å; T5-I86 HydrophobicContact CG2-CD1 3.38Å; I79-I86 HydrophobicContact CD1-CD1 4.16Å; I86-L88 HydrophobicContact CG2-CD2 3.73Å; I86-L88 HydrophobicContact CG2-CG 4.22Å; I86-L93 HydrophobicContact CG1-CD1 3.65Å; I86-L104 HydrophobicContact CG2-CD1 3.82Å
87D94.4Very high94.8Very high26 Ų2672.3 Ų72.314%0.13936%0.355CS..EExtended strand (participates in β ladder)trans-98.997.9174.4-170.1-27.3000109.6R89 R90 K91 S92 F94D87-R89 VanDerWaalsContact C-N 3.3Å; D87-R89 PolarHBondContact O-N 2.94Å; D87-R89 WeakPolarHBondContact OD1-CA 3.46Å; D87-R89 WeakPolarHBondContact OD1-CB 3.42Å; D87-R89 PolarHBondContact OD1-N 2.88Å; D87-R90 HydrophobicContact CB-CB 4.14Å; D87-R90 PolarHBondContact O-N 2.88Å; D87-R90 PolarHBondContact OD1-N 2.95Å; D87-R90 VanDerWaalsContact OD2-CD 3.24Å; D87-R90 WeakPolarHBondContact OD2-CD 3.25Å; D87-R90 WeakPolarHBondContact OD2-CG 3.37Å; D87-R90 IonicContact OD2-NE 3.37Å; D87-K91 CarbonylContact O-C 3.47Å; D87-K91 WeakPolarHBondContact O-CA 3.42Å; D87-K91 PolarHBondContact O-N 2.81Å; D87-S92 PolarHBondContact N-O 3.08Å; D87-S92 PolarHBondContact O-N 3.02Å; D87-F94 HydrophobicContact CB-CD1 4.05Å; D87-F94 HydrophobicContact CB-CE1 3.91Å
88L91Very high94.5Very high135 Ų13576.2 Ų76.271%0.70737%0.368SS*.THydrogen-bonded Turntrans-69.8-27.7178.7-60.7179.9000112.7I86 K91 L104I86-L88 HydrophobicContact CG2-CD2 3.73Å; I86-L88 HydrophobicContact CG2-CG 4.22Å; L88-K91 PolarHBondContact O-N 2.89Å; L88-L104 HydrophobicContact CD2-CD1 4.29Å
89R90.8Very high94.4Very high213 Ų21387.5 Ų87.580%0.80441%0.41SS*.THydrogen-bonded Turntrans-68.4-41.4176.7175.8-179.461180-3.2110.8D87 K91D87-R89 VanDerWaalsContact C-N 3.3Å; D87-R89 PolarHBondContact O-N 2.94Å; D87-R89 WeakPolarHBondContact OD1-CA 3.46Å; D87-R89 WeakPolarHBondContact OD1-CB 3.42Å; D87-R89 PolarHBondContact OD1-N 2.88Å; R89-K91 VanDerWaalsContact C-N 3.31Å
90R92.4Very high94.3Very high166 Ų16687.1 Ų87.163%0.62641%0.408SS*.THydrogen-bonded Turntrans-85-5.6174.6-66.4-176.7174.9168.5-1.6113.3D87 S92D87-R90 HydrophobicContact CB-CB 4.14Å; D87-R90 PolarHBondContact O-N 2.88Å; D87-R90 PolarHBondContact OD1-N 2.95Å; D87-R90 VanDerWaalsContact OD2-CD 3.24Å; D87-R90 WeakPolarHBondContact OD2-CD 3.25Å; D87-R90 WeakPolarHBondContact OD2-CG 3.37Å; D87-R90 IonicContact OD2-NE 3.37Å; R90-S92 VanDerWaalsContact C-N 3.3Å; R90-S92 PolarHBondContact O-N 3Å
91K93.4Very high94.3Very high105 Ų10583.7 Ų83.746%0.45740%0.395SS..THydrogen-bonded Turntrans48.551.5-169.7-59.1-173176.7-164.60111.1D87 L88 R89 L104 T106D87-K91 CarbonylContact O-C 3.47Å; D87-K91 WeakPolarHBondContact O-CA 3.42Å; D87-K91 PolarHBondContact O-N 2.81Å; L88-K91 PolarHBondContact O-N 2.89Å; R89-K91 VanDerWaalsContact C-N 3.31Å; K91-L104 PolarHBondContact O-N 2.93Å; K91-T106 PolarHBondContact NZ-OG1 2.89Å
92S94.9Very high94.3Very high4 Ų480.8 Ų80.83%0.02837%0.374CS..EExtended strand (participates in β ladder)trans-138.1150.1-179.466.50000114.4D87 R90 D101 V102 L104D87-S92 PolarHBondContact N-O 3.08Å; D87-S92 PolarHBondContact O-N 3.02Å; R90-S92 VanDerWaalsContact C-N 3.3Å; R90-S92 PolarHBondContact O-N 3Å; S92-D101 WeakPolarHBondContact CB-OD1 3.38Å; S92-V102 CarbonylContact C-O 3.57Å; S92-V102 WeakPolarHBondContact CA-O 3.38Å; S92-L104 WeakPolarHBondContact O-CD1 3.24Å
93L96.2Very high94.2Very high5 Ų582.2 Ų82.23%0.02639%0.389CS..EExtended strand (participates in β ladder)trans-103.8110.1164.3-179.574.6000106.8V3 M74 F84 V85 I86 V102 L104V3-L93 HydrophobicContact CG1-CD1 4.49Å; V3-L93 HydrophobicContact CG2-CD2 4.49Å; M74-L93 HydrophobicContact CE-CD2 4.45Å; M74-L93 HydrophobicContact SD-CD2 3.88Å; F84-L93 HydrophobicContact CB-CD1 3.81Å; F84-L93 HydrophobicContact CB-CG 4.25Å; F84-L93 HydrophobicContact CD1-CD1 4.22Å; F84-L93 HydrophobicContact CD1-CD2 4.14Å; F84-L93 HydrophobicContact CD1-CG 3.7Å; F84-L93 HydrophobicContact CE1-CG 4.41Å; F84-L93 HydrophobicContact CG-CD1 4.28Å; F84-L93 HydrophobicContact CG-CD2 4.48Å; F84-L93 HydrophobicContact CG-CG 4.19Å; V85-L93 WeakPolarHBondContact O-CA 3.43Å; I86-L93 HydrophobicContact CG1-CD1 3.65Å; L93-V102 HydrophobicContact CB-CB 4.45Å; L93-V102 PolarHBondContact N-O 2.87Å; L93-V102 PolarHBondContact O-N 3.39Å; L93-L104 HydrophobicContact CB-CD2 3.98Å; L93-L104 HydrophobicContact CB-CG 4.39Å
94F96Very high94.1Very high47 Ų4782.1 Ų82.121%0.20638%0.379CS..EExtended strand (participates in β ladder)trans-123.7150.7-173.179.7-92.7000112.4F84 V85 D87 I100F84-F94 CarbonylContact C-O 3.54Å; F84-F94 VanDerWaalsContact CA-O 3.31Å; F84-F94 WeakPolarHBondContact CA-O 3.49Å; V85-F94 HydrophobicContact CB-CD1 3.87Å; V85-F94 HydrophobicContact CB-CD2 4.42Å; V85-F94 HydrophobicContact CB-CE1 3.38Å; V85-F94 HydrophobicContact CB-CE2 3.98Å; V85-F94 HydrophobicContact CB-CG 4.38Å; V85-F94 HydrophobicContact CB-CZ 3.44Å; V85-F94 VanDerWaalsContact CB-CZ 3.44Å; V85-F94 HydrophobicContact CG1-CD1 4.15Å; V85-F94 HydrophobicContact CG1-CE1 3.3Å; V85-F94 HydrophobicContact CG1-CZ 3.54Å; V85-F94 HydrophobicContact CG2-CE1 4.33Å; V85-F94 HydrophobicContact CG2-CE2 4.16Å; V85-F94 HydrophobicContact CG2-CZ 3.88Å; V85-F94 PolarHBondContact N-O 2.97Å; V85-F94 PolarHBondContact O-N 2.68Å; D87-F94 HydrophobicContact CB-CD1 4.05Å; D87-F94 HydrophobicContact CB-CE1 3.91Å; F94-I100 CarbonylContact C-O 3.57Å; F94-I100 WeakPolarHBondContact CA-O 3.36Å
95C95.9Very high93.6Very high2 Ų287.8 Ų87.81%0.01441%0.414CS..EExtended strand (participates in β ladder)trans-130.9111172.3174.10000107.5Y82 F84 R98 R99 I100Y82-C95 PolarHBondContact O-SG 2.95Å; F84-C95 HydrophobicContact CD1-CB 3.64Å; F84-C95 HydrophobicContact CE1-CB 3.55Å; F84-C95 HydrophobicContact CE2-CB 4.45Å; F84-C95 HydrophobicContact CG-CB 4.15Å; F84-C95 HydrophobicContact CZ-CB 3.97Å; C95-R98 HydrophobicContact CB-CB 4.42Å; C95-R98 PolarHBondContact O-N 2.85Å; C95-R99 PolarHBondContact O-N 3.32Å; C95-I100 PolarHBondContact N-O 3.22Å; C95-I100 PolarHBondContact O-N 2.81Å; C95-I100 VanDerWaalsContact O-N 3.11Å
96E90.8Very high92.7Very high156 Ų15686.9 Ų86.973%0.72941%0.409SS*.THydrogen-bonded Turntrans-64.3-48.8-174.4-174.8171-17400111.5R98 R99E96-R98 PolarHBondContact O-N 3.05Å; E96-R98 VanDerWaalsContact O-N 3.11Å; E96-R99 PolarHBondContact O-N 2.9Å
97D91.3Very high91.2Very high152 Ų15287 Ų8781%0.81342%0.422SS*.THydrogen-bonded Turntrans-55.8-33.8-179.2-65.4-21.2000113
98R92Very high89.3Confident109 Ų10991.8 Ų91.841%0.41145%0.447SS..THydrogen-bonded Turntrans-101.2-1.8-178.7-62-175.4178.5-123.70.7113.6C95 E96 I100C95-R98 HydrophobicContact CB-CB 4.42Å; C95-R98 PolarHBondContact O-N 2.85Å; E96-R98 PolarHBondContact O-N 3.05Å; E96-R98 VanDerWaalsContact O-N 3.11Å; R98-I100 HydrophobicContact CB-CD1 3.83Å; R98-I100 HydrophobicContact CB-CG1 3.94Å; R98-I100 PolarHBondContact O-N 3.25Å
99R93.3Very high87.4Confident236 Ų23693 Ų9389%0.89146%0.455SS*.THydrogen-bonded Turntrans50.642.2-176-58.6179.7174.4176.4-2.5112.7C95 E96C95-R99 PolarHBondContact O-N 3.32Å; E96-R99 PolarHBondContact O-N 2.9Å
100I95.4Very high85.6Confident8 Ų891.2 Ų91.24%0.04145%0.448CS..EExtended strand (participates in β ladder)trans-102.6131.7177-62.5172.4000108.4L53 R54 E56 F58 F84 F94 C95 R98 V102L53-I100 HydrophobicContact CB-CG2 4.42Å; R54-I100 HydrophobicContact CG-CG2 4.28Å; E56-I100 HydrophobicContact CB-CD1 3.62Å; E56-I100 HydrophobicContact CG-CD1 3.64Å; E56-I100 HydrophobicContact CG-CG1 4.1Å; F58-I100 HydrophobicContact CE2-CD1 3.67Å; F58-I100 HydrophobicContact CZ-CD1 3.34Å; F84-I100 HydrophobicContact CE1-CB 4.41Å; F84-I100 HydrophobicContact CE1-CG2 4.12Å; F84-I100 HydrophobicContact CZ-CD1 4.3Å; F94-I100 CarbonylContact C-O 3.57Å; F94-I100 WeakPolarHBondContact CA-O 3.36Å; C95-I100 PolarHBondContact N-O 3.22Å; C95-I100 PolarHBondContact O-N 2.81Å; C95-I100 VanDerWaalsContact O-N 3.11Å; R98-I100 HydrophobicContact CB-CD1 3.83Å; R98-I100 HydrophobicContact CB-CG1 3.94Å; R98-I100 PolarHBondContact O-N 3.25Å; I100-V102 HydrophobicContact CG2-CG2 3.75Å
101D95.5Very high83.5Confident82 Ų8287.2 Ų87.244%0.43945%0.451SS..EExtended strand (participates in β ladder)trans-130.9115.7170.2-166.7-32.7000109.2R54 S92R54-D101 PolarHBondContact NE-O 3.25Å; R54-D101 PolarHBondContact NH2-O 3.35Å; S92-D101 WeakPolarHBondContact CB-OD1 3.38Å
102V95.2Very high81.7Confident31 Ų3189.5 Ų89.519%0.18847%0.468CS..EExtended strand (participates in β ladder)trans-114.4117.5178.9-175.90000108.8L53 R54 S92 L93 I100 L104L53-V102 HydrophobicContact CB-CG2 4.03Å; L53-V102 HydrophobicContact CD2-CG2 4.37Å; R54-V102 HydrophobicContact CG-CG2 4.25Å; S92-V102 CarbonylContact C-O 3.57Å; S92-V102 WeakPolarHBondContact CA-O 3.38Å; L93-V102 HydrophobicContact CB-CB 4.45Å; L93-V102 PolarHBondContact N-O 2.87Å; L93-V102 PolarHBondContact O-N 3.39Å; I100-V102 HydrophobicContact CG2-CG2 3.75Å; V102-L104 PolarHBondContact O-N 2.81Å
103P94.6Very high80.1Confident78 Ų7895.8 Ų95.851%0.50650%0.501SS..EExtended strand (participates in β ladder)trans-57.9131.2173.3-25.733000111.2
104L93.8Very high78.5Confident36 Ų36101.8 Ų101.819%0.18853%0.529CS..  trans-81.3124.5167.1-65.8171.1000108V3 I86 L88 K91 S92 L93 V102 T106V3-L104 HydrophobicContact CG2-CD2 4.05Å; I86-L104 HydrophobicContact CG2-CD1 3.82Å; L88-L104 HydrophobicContact CD2-CD1 4.29Å; K91-L104 PolarHBondContact O-N 2.93Å; S92-L104 WeakPolarHBondContact O-CD1 3.24Å; L93-L104 HydrophobicContact CB-CD2 3.98Å; L93-L104 HydrophobicContact CB-CG 4.39Å; V102-L104 PolarHBondContact O-N 2.81Å; L104-T106 PolarHBondContact O-N 2.9Å
105V86.8Confident77Confident132 Ų132107.8 Ų107.880%0.856%0.558SS**  trans-86.4108.3168.4-177.90000106.9
106T76.3Confident75.6Confident52 Ų52109.6 Ų109.632%0.31957%0.573SS.*  trans-76.4140.6161.649.50000107.3K91 L104 D108K91-T106 PolarHBondContact NZ-OG1 2.89Å; L104-T106 PolarHBondContact O-N 2.9Å; T106-D108 VanDerWaalsContact O-CG 3.31Å; T106-D108 PolarHBondContact O-N 2.77Å; T106-D108 PolarHBondContact OG1-OD1 3.17Å
107G66.2Low74.6Confident51 Ų51104.4 Ų104.453%0.52655%0.553SS.*  trans-59.6111.517300000108.6N109 W110G107-N109 PolarHBondContact O-N 3.26Å; G107-W110 PolarHBondContact O-NE1 2.97Å
108D53.8Low73.5Confident127 Ų12797.3 Ų97.368%0.67952%0.516SS*.SBendtrans-78.921.8-166.7-64.7-41.5000114.1T106T106-D108 VanDerWaalsContact O-CG 3.31Å; T106-D108 PolarHBondContact O-N 2.77Å; T106-D108 PolarHBondContact OG1-OD1 3.17Å
109N51.4Low72.5Confident161 Ų16194.2 Ų94.286%0.86150%0.504SS*.  trans-127.944178.6-74.4-8.1000111.7G107 A111G107-N109 PolarHBondContact O-N 3.26Å; N109-A111 PolarHBondContact O-N 2.85Å; N109-A111 VanDerWaalsContact O-N 3.07Å
110W52.1Low71.5Confident175 Ų17583.9 Ų83.966%0.66347%0.468SS*.  trans-67.9108.9159.9-56.990.4000105.2G107G107-W110 PolarHBondContact O-NE1 2.97Å
111A49.4Very low70.6Confident82 Ų8288.1 Ų88.168%0.67849%0.489SS*.  trans-49149.516100000107.4N109 D113N109-A111 PolarHBondContact O-N 2.85Å; N109-A111 VanDerWaalsContact O-N 3.07Å; A111-D113 PolarHBondContact O-N 3.32Å
112D55.2Low69.5Low154 Ų15489.2 Ų89.282%0.82449%0.492SS*.  trans-37.4113.6176.6-70.6-46000108.8E114D112-E114 VanDerWaalsContact C-N 3.26Å; D112-E114 PolarHBondContact O-N 3.19Å
113D61Low68.5Low135 Ų13597.1 Ų97.172%0.72252%0.524SS*.  trans-62.894.9-175.1-74.1-35.6000106.4A111 E115A111-D113 PolarHBondContact O-N 3.32Å; D113-E115 PolarHBondContact O-N 3.28Å; D113-E115 VanDerWaalsContact O-N 3.17Å
114E61.8Low67.6Low131 Ų13196 Ų9661%0.61252%0.515SS*.  trans-75.1106.3170.8-73.1-150.1169.900107.2D112 A116 Q140D112-E114 VanDerWaalsContact C-N 3.26Å; D112-E114 PolarHBondContact O-N 3.19Å; E114-A116 PolarHBondContact O-N 3.46Å; E114-Q140 PolarHBondContact OE2-NE2 2.62Å
115E65.4Low66.8Low174 Ų17498.6 Ų98.681%0.81354%0.537SS*.  trans-67106.3169.4-171174.1-176.500108.4D113D113-E115 PolarHBondContact O-N 3.28Å; D113-E115 VanDerWaalsContact O-N 3.17Å
116A66.1Low66.1Low39 Ų3994.9 Ų94.932%0.32251%0.512SS..  trans-101.6124.9171.700000109.9E114 M138E114-A116 PolarHBondContact O-N 3.46Å; A116-M138 HydrophobicContact CB-CE 4.43Å
117C69.3Low66.1Low47 Ų4797.9 Ų97.932%0.31852%0.522SS..  trans-77.2126171.7-63.60000110.3Y119C117-Y119 HydrophobicContact CB-CD2 4.48Å; C117-Y119 HydrophobicContact CB-CE2 3.68Å
118A69.8Low66.4Low4 Ų499.6 Ų99.63%0.03352%0.524CS..EExtended strand (participates in β ladder)trans-107.2126.4165.500000109.2M138 F148 P162A118-M138 HydrophobicContact CB-CE 4.26Å; A118-M138 HydrophobicContact CB-CG 3.58Å; A118-M138 HydrophobicContact CB-SD 3.89Å; A118-F148 HydrophobicContact CB-CZ 4.28Å; A118-P162 WeakPolarHBondContact O-CD 3.27Å
119Y71.1Confident67.4Low43 Ų43100.5 Ų100.517%0.16952%0.522CS..EExtended strand (participates in β ladder)trans-105125.8178.6-60.3-92.2000109.3C117 C136 M137 V161C117-Y119 HydrophobicContact CB-CD2 4.48Å; C117-Y119 HydrophobicContact CB-CE2 3.68Å; Y119-C136 CarbonylContact O-C 3.52Å; Y119-C136 WeakPolarHBondContact O-CA 3.29Å; Y119-C136 WeakPolarHBondContact O-CB 3.38Å; Y119-M137 PolarHBondContact N-O 3.45Å; Y119-M137 PolarHBondContact O-N 3.2Å; Y119-V161 HydrophobicContact CD1-CG2 3.5Å; Y119-V161 HydrophobicContact CE1-CG2 3.15Å
120V72.5Confident68.6Low20 Ų2094.3 Ų94.312%0.12149%0.491CS..EExtended strand (participates in β ladder)trans-80.6127.2171.7-167.40000108.5E122 V124 V134 F148 P162V120-E122 VanDerWaalsContact C-N 3.26Å; V120-E122 WeakPolarHBondContact CG1-O 3.49Å; V120-E122 PolarHBondContact O-N 2.84Å; V120-V124 HydrophobicContact CG1-CG2 4.33Å; V120-V134 HydrophobicContact CG1-CB 4.03Å; V120-V134 HydrophobicContact CG1-CG2 4.05Å; V120-V134 HydrophobicContact CG2-CG2 4.12Å; V120-F148 HydrophobicContact CG2-CD1 4.25Å; V120-F148 HydrophobicContact CG2-CE1 3.78Å; V120-P162 HydrophobicContact CG2-CG 4.06Å
121I75.4Confident69.7Low96 Ų9688 Ų8849%0.49248%0.476SS..SBendtrans-81-7.2-175.565.2174.5000113.7L135 M137I121-L135 HydrophobicContact CD1-CB 3.49Å; I121-L135 VanDerWaalsContact CD1-CB 3.49Å; I121-L135 HydrophobicContact CD1-CD1 4.07Å; I121-L135 HydrophobicContact CD1-CG 4.35Å; I121-L135 HydrophobicContact CG1-CB 3.61Å; I121-L135 PolarHBondContact N-O 2.84Å; I121-M137 HydrophobicContact CG2-CE 4.01Å; I121-M137 HydrophobicContact CG2-CG 3.59Å; I121-M137 HydrophobicContact CG2-SD 4.04Å
122E73.2Confident70.9Confident106 Ų10685 Ų8550%0.49545%0.451SS..SBendtrans-144.7161.5-179.465.6-177.5170.700111.7V120 V124V120-E122 VanDerWaalsContact C-N 3.26Å; V120-E122 WeakPolarHBondContact CG1-O 3.49Å; V120-E122 PolarHBondContact O-N 2.84Å; E122-V124 HydrophobicContact CG-CG2 3.77Å; E122-V124 PolarHBondContact O-N 3.23Å
123K74.3Confident71.9Confident197 Ų19782.6 Ų82.686%0.85744%0.443SS*.  trans-79.4118.7173.1-176.9178.6179.61790109.2
124V74.3Confident72.5Confident54 Ų5476.4 Ų76.433%0.32741%0.409SS..  trans-115.1132.8177.3-1750000110.3V120 E122 I126 A132 V134V120-V124 HydrophobicContact CG1-CG2 4.33Å; E122-V124 HydrophobicContact CG-CG2 3.77Å; E122-V124 PolarHBondContact O-N 3.23Å; V124-I126 HydrophobicContact CG1-CG1 4.06Å; V124-A132 HydrophobicContact CG1-CB 4.34Å; V124-V134 HydrophobicContact CB-CG1 3.92Å; V124-V134 HydrophobicContact CG1-CG1 3.81Å; V124-V134 HydrophobicContact CG2-CB 4.21Å; V124-V134 HydrophobicContact CG2-CG1 3.67Å
125S77.1Confident73.1Confident91 Ų9174.3 Ų74.364%0.63640%0.402SS*.  trans-86.7117.5165.3-164.80000108.4E127S125-E127 PolarHBondContact OG-OE1 2.59Å
126I73.8Confident73.4Confident54 Ų5467.8 Ų67.828%0.27738%0.375SS..  trans-106.6110.5173.2-52.4-179.7000106.7V124 A132V124-I126 HydrophobicContact CG1-CG1 4.06Å; I126-A132 HydrophobicContact CD1-CB 4.17Å; I126-A132 HydrophobicContact CG1-CB 3.87Å; I126-A132 HydrophobicContact CG2-CB 4.37Å
127E75.4Confident73.7Confident114 Ų11471.5 Ų71.553%0.53339%0.387SS..  trans-67.7152.8-177.4-63.5-54.8129.400111.2S125 K129 S130S125-E127 PolarHBondContact OG-OE1 2.59Å; E127-K129 PolarHBondContact O-N 3.09Å; E127-S130 PolarHBondContact N-OG 2.93Å; E127-S130 WeakPolarHBondContact O-CB 3.26Å; E127-S130 PolarHBondContact O-N 3.28Å; E127-S130 PolarHBondContact O-OG 3.31Å
128P72.3Confident73.9Confident88 Ų8871.6 Ų71.657%0.57138%0.384SS*.THydrogen-bonded Turntrans-54.8138.2175.5-25.134.3000111.9S130P128-S130 VanDerWaalsContact C-N 3.31Å; P128-S130 PolarHBondContact O-N 2.96Å
129K75.9Confident73.9Confident146 Ų14678.6 Ų78.664%0.63542%0.421SS*.THydrogen-bonded Turntrans55.347-178.2-51172.8-178.6176.30111.6D37 G38 E127D37-K129 VanDerWaalsContact C-C 3.5Å; D37-K129 CarbonylContact C-O 3.44Å; G38-K129 WeakPolarHBondContact CA-O 3.21Å; G38-K129 PolarHBondContact N-O 3.02Å; G38-K129 VanDerWaalsContact N-O 3.12Å; E127-K129 PolarHBondContact O-N 3.09Å
130S75.9Confident73.7Confident30 Ų3080 Ų8021%0.2143%0.429CS..  trans-137164.6174.777.80000110.5D37 E127 P128D37-S130 WeakPolarHBondContact O-CA 3.31Å; E127-S130 PolarHBondContact N-OG 2.93Å; E127-S130 WeakPolarHBondContact O-CB 3.26Å; E127-S130 PolarHBondContact O-N 3.28Å; E127-S130 PolarHBondContact O-OG 3.31Å; P128-S130 VanDerWaalsContact C-N 3.31Å; P128-S130 PolarHBondContact O-N 2.96Å
131A74.3Confident73.3Confident42 Ų4282.4 Ų82.435%0.34744%0.438SS..EExtended strand (participates in β ladder)trans-117.3145.8167.600000108.5D37 L181 R183D37-A131 HydrophobicContact CB-CB 3.99Å; A131-L181 HydrophobicContact CB-CD1 4.27Å; A131-R183 HydrophobicContact CB-CG 4.07Å
132A75.2Confident72.8Confident20 Ų2078.5 Ų78.517%0.16542%0.417CS..EExtended strand (participates in β ladder)trans-127.3142.8174.300000109.6V124 I126 V134 F182V124-A132 HydrophobicContact CG1-CB 4.34Å; I126-A132 HydrophobicContact CD1-CB 4.17Å; I126-A132 HydrophobicContact CG1-CB 3.87Å; I126-A132 HydrophobicContact CG2-CB 4.37Å; A132-V134 HydrophobicContact CB-CG1 4.22Å; A132-F182 PolarHBondContact N-O 2.83Å; A132-F182 PolarHBondContact O-N 3.14Å
133T76Confident72.1Confident104 Ų10475.2 Ų75.264%0.63841%0.406SS*.EExtended strand (participates in β ladder)trans-85.2123.2163.3-58.50000107
134V73.6Confident71.6Confident4 Ų466.9 Ų66.92%0.02438%0.376CS..EExtended strand (participates in β ladder)trans-120.3143177-53.50000110.1V120 V124 A132 C136 F182V120-V134 HydrophobicContact CG1-CB 4.03Å; V120-V134 HydrophobicContact CG1-CG2 4.05Å; V120-V134 HydrophobicContact CG2-CG2 4.12Å; V124-V134 HydrophobicContact CB-CG1 3.92Å; V124-V134 HydrophobicContact CG1-CG1 3.81Å; V124-V134 HydrophobicContact CG2-CB 4.21Å; V124-V134 HydrophobicContact CG2-CG1 3.67Å; A132-V134 HydrophobicContact CB-CG1 4.22Å; V134-C136 PolarHBondContact O-N 3.24Å; V134-F182 HydrophobicContact CG2-CB 4.46Å; V134-F182 HydrophobicContact CG2-CD2 3.4Å; V134-F182 VanDerWaalsContact CG2-CD2 3.4Å; V134-F182 HydrophobicContact CG2-CE2 3.98Å; V134-F182 HydrophobicContact CG2-CG 4.28Å
135L73.6Confident71.1Confident87 Ų8768.1 Ų68.146%0.45538%0.38SS..  trans-74.2123.5170.6-71.4165.3000108.4I121I121-L135 HydrophobicContact CD1-CB 3.49Å; I121-L135 VanDerWaalsContact CD1-CB 3.49Å; I121-L135 HydrophobicContact CD1-CD1 4.07Å; I121-L135 HydrophobicContact CD1-CG 4.35Å; I121-L135 HydrophobicContact CG1-CB 3.61Å; I121-L135 PolarHBondContact N-O 2.84Å
136C72.8Confident70.4Confident37 Ų3763.9 Ų63.925%0.2535%0.351CS..EExtended strand (participates in β ladder)trans-127.5151.3178.664.60000112Y119 V134 F182Y119-C136 CarbonylContact O-C 3.52Å; Y119-C136 WeakPolarHBondContact O-CA 3.29Å; Y119-C136 WeakPolarHBondContact O-CB 3.38Å; V134-C136 PolarHBondContact O-N 3.24Å; C136-F182 HydrophobicContact CB-CE2 4.34Å
137M72.4Confident69.9Low117 Ų11763.9 Ų63.958%0.57635%0.351SS*.EExtended strand (participates in β ladder)trans-101.3131.9164.5-64.7-174.5-56.400108.8Y119 I121Y119-M137 PolarHBondContact N-O 3.45Å; Y119-M137 PolarHBondContact O-N 3.2Å; I121-M137 HydrophobicContact CG2-CE 4.01Å; I121-M137 HydrophobicContact CG2-CG 3.59Å; I121-M137 HydrophobicContact CG2-SD 4.04Å
138M72.4Confident69.3Low49 Ų4959.2 Ų59.224%0.24133%0.329CS..EExtended strand (participates in β ladder)trans-135.4146.4175.7-68.8-178.971.900108.9A116 A118 Q140 Y142A116-M138 HydrophobicContact CB-CE 4.43Å; A118-M138 HydrophobicContact CB-CE 4.26Å; A118-M138 HydrophobicContact CB-CG 3.58Å; A118-M138 HydrophobicContact CB-SD 3.89Å; M138-Q140 WeakPolarHBondContact CB-O 3.45Å; M138-Q140 PolarHBondContact O-N 3.45Å; M138-Y142 HydrophobicContact CE-CD1 4.47Å; M138-Y142 HydrophobicContact CE-CG 4.02Å; M138-Y142 HydrophobicContact SD-CD1 4.15Å; M138-Y142 HydrophobicContact SD-CG 4.18Å
139N70.6Confident68.7Low152 Ų15260.8 Ų60.881%0.81333%0.329SS*.SBendtrans-79.4-9178.1-68.8-7.3000112.9
140Q67.6Low67.9Low73 Ų7358.9 Ų58.934%0.34133%0.334SS..SBendtrans-132.4149.7178.3-65.7176.5-1700109.5E114 M138 Y142 W171E114-Q140 PolarHBondContact OE2-NE2 2.62Å; M138-Q140 WeakPolarHBondContact CB-O 3.45Å; M138-Q140 PolarHBondContact O-N 3.45Å; Q140-Y142 PolarHBondContact O-N 3.15Å; Q140-W171 HydrophobicContact CB-CZ3 4.08Å; Q140-W171 VanDerWaalsContact OE1-CH2 3.23Å; Q140-W171 VanDerWaalsContact OE1-CZ3 3.3Å
141K63.3Low66.9Low70 Ų7058.9 Ų58.930%0.30433%0.334SS..  trans-69.9130.8173.3-173.9-178.5168.8-155.70108.2E172 K174K141-E172 IonicContact NZ-OE2 3.56Å; K141-E172 PolarHBondContact NZ-OE2 2.88Å; K141-K174 WeakPolarHBondContact CD-O 3.5Å
142Y64Low66Low13 Ų1365.1 Ų65.15%0.05136%0.36CS..  trans-127.4147.7-178.5168.4-109.2000108.7M138 Q140 G144 D145 V166 Y180 F182M138-Y142 HydrophobicContact CE-CD1 4.47Å; M138-Y142 HydrophobicContact CE-CG 4.02Å; M138-Y142 HydrophobicContact SD-CD1 4.15Å; M138-Y142 HydrophobicContact SD-CG 4.18Å; Q140-Y142 PolarHBondContact O-N 3.15Å; Y142-G144 VanDerWaalsContact CE1-O 3.3Å; Y142-G144 WeakPolarHBondContact CE1-O 3.36Å; Y142-G144 VanDerWaalsContact OH-CA 3.27Å; Y142-G144 WeakPolarHBondContact OH-CA 3.43Å; Y142-G144 PolarHBondContact OH-O 3.11Å; Y142-G144 VanDerWaalsContact OH-O 3.05Å; Y142-D145 PolarHBondContact OH-N 3.26Å; Y142-D145 PolarHBondContact OH-O 2.91Å; Y142-V166 HydrophobicContact CD2-CG1 4.18Å; Y142-V166 HydrophobicContact CE2-CB 4.38Å; Y142-V166 HydrophobicContact CE2-CG1 3.25Å; Y142-V166 HydrophobicContact CE2-CG2 4.21Å; Y142-Y180 HydrophobicContact CD1-CD2 4.3Å; Y142-Y180 HydrophobicContact CD1-CG 4.3Å; Y142-Y180 WeakPolarHBondContact O-CD2 3.32Å; Y142-Y180 WeakPolarHBondContact O-CE2 3.41Å; Y142-Y180 VanDerWaalsContact O-CZ 3.25Å; Y142-F182 AromaticContact CE1-CE1 3.94Å; Y142-F182 HydrophobicContact CE1-CE1 3.94Å; Y142-F182 HydrophobicContact CE1-CZ 4.35Å
143S60.1Low64.9Low38 Ų3872.2 Ų72.227%0.26639%0.387SS..  trans-147.2121.5163.864.60000109Y180S143-Y180 VanDerWaalsContact CB-CZ 3.49Å
144G62.4Low63.7Low22 Ų2273.5 Ų73.523%0.22739%0.39CS..SBendtrans161.2-176.4-179.900000111.7Y142Y142-G144 VanDerWaalsContact CE1-O 3.3Å; Y142-G144 WeakPolarHBondContact CE1-O 3.36Å; Y142-G144 VanDerWaalsContact OH-CA 3.27Å; Y142-G144 WeakPolarHBondContact OH-CA 3.43Å; Y142-G144 PolarHBondContact OH-O 3.11Å; Y142-G144 VanDerWaalsContact OH-O 3.05Å
145D63.5Low62.8Low79 Ų7977.3 Ų77.342%0.42241%0.407SS..EExtended strand (participates in β ladder)trans-92.3135.9170.7-73.1-17.2000109.8Y142 T167Y142-D145 PolarHBondContact OH-N 3.26Å; Y142-D145 PolarHBondContact OH-O 2.91Å; D145-T167 PolarHBondContact O-N 2.86Å
146A63.3Low61.6Low3 Ų383.2 Ų83.23%0.02543%0.433CS..EExtended strand (participates in β ladder)trans-132.4150.517400000113.1F148 C164 V166 F182 R183A146-F148 HydrophobicContact CB-CD2 4.49Å; A146-F148 HydrophobicContact CB-CE2 4.09Å; A146-C164 WeakPolarHBondContact CB-SG 3.17Å; A146-V166 HydrophobicContact CB-CB 4.3Å; A146-V166 HydrophobicContact CB-CG2 3.71Å; A146-F182 HydrophobicContact CB-CD1 3.62Å; A146-F182 HydrophobicContact CB-CE1 3.69Å; A146-F182 WeakPolarHBondContact O-CA 3.37Å; A146-R183 PolarHBondContact O-N 2.99Å
147L64.2Low60.7Low53 Ų5387.3 Ų87.328%0.27746%0.456SS..EExtended strand (participates in β ladder)trans-98.3121.7-177.8-119.9144.8000109.1C164 L165 R183 R185L147-C164 CarbonylContact O-C 3.52Å; L147-C164 WeakPolarHBondContact O-CA 3.25Å; L147-C164 PolarHBondContact O-SG 2.95Å; L147-C164 VanDerWaalsContact O-SG 3.34Å; L147-L165 HydrophobicContact CB-CB 4.33Å; L147-L165 PolarHBondContact N-O 2.89Å; L147-L165 PolarHBondContact O-N 2.83Å; L147-R183 VanDerWaalsContact CA-O 3.28Å; L147-R183 WeakPolarHBondContact CA-O 3.28Å; L147-R183 WeakPolarHBondContact CD2-O 3.49Å; L147-R183 WeakPolarHBondContact CG-O 3.48Å; L147-R185 HydrophobicContact CD2-CB 4.03Å; L147-R185 HydrophobicContact CD2-CG 3.99Å
148F62.6Low59.4Low16 Ų1685 Ų857%0.0746%0.462CS..EExtended strand (participates in β ladder)trans-103.5125.8-177.2-81.4-130.8000109A118 V120 A146 P162 C164 F182 R183A118-F148 HydrophobicContact CB-CZ 4.28Å; V120-F148 HydrophobicContact CG2-CD1 4.25Å; V120-F148 HydrophobicContact CG2-CE1 3.78Å; A146-F148 HydrophobicContact CB-CD2 4.49Å; A146-F148 HydrophobicContact CB-CE2 4.09Å; F148-P162 HydrophobicContact CB-CB 4.08Å; F148-P162 HydrophobicContact CD1-CB 3.27Å; F148-P162 HydrophobicContact CD1-CG 3.09Å; F148-P162 HydrophobicContact CE1-CB 3.87Å; F148-P162 HydrophobicContact CE1-CG 3.13Å; F148-P162 HydrophobicContact CG-CB 3.91Å; F148-P162 HydrophobicContact CG-CG 4.13Å; F148-P162 HydrophobicContact CZ-CG 4.16Å; F148-C164 HydrophobicContact CD2-CB 4.39Å; F148-C164 HydrophobicContact CE2-CB 4.16Å; F148-C164 WeakPolarHBondContact CE2-SG 3.49Å; F148-F182 HydrophobicContact CD2-CB 3.64Å; F148-F182 AromaticContact CD2-CD1 3.61Å; F148-F182 HydrophobicContact CD2-CD1 3.61Å; F148-F182 HydrophobicContact CD2-CE1 4.39Å; F148-F182 AromaticContact CD2-CG 3.78Å; F148-F182 HydrophobicContact CD2-CG 3.78Å; F148-F182 HydrophobicContact CE1-CG 4.39Å; F148-F182 HydrophobicContact CE2-CB 3.71Å; F148-F182 AromaticContact CE2-CD1 2.9Å; F148-F182 HydrophobicContact CE2-CD1 2.9Å; F148-F182 HydrophobicContact CE2-CD2 4.07Å; F148-F182 AromaticContact CE2-CE1 3.3Å; F148-F182 HydrophobicContact CE2-CE1 3.3Å; F148-F182 HydrophobicContact CE2-CE2 4.38Å; F148-F182 AromaticContact CE2-CG 3.27Å; F148-F182 HydrophobicContact CE2-CG 3.27Å; F148-F182 HydrophobicContact CE2-CZ 4.01Å; F148-F182 HydrophobicContact CG-CB 4.22Å; F148-F182 HydrophobicContact CZ-CB 4.25Å; F148-F182 AromaticContact CZ-CD1 3.53Å; F148-F182 HydrophobicContact CZ-CD1 3.53Å; F148-F182 AromaticContact CZ-CD2 3.94Å; F148-F182 HydrophobicContact CZ-CD2 3.94Å; F148-F182 AromaticContact CZ-CE1 3.62Å; F148-F182 HydrophobicContact CZ-CE1 3.62Å; F148-F182 HydrophobicContact CZ-CE2 4.03Å; F148-F182 AromaticContact CZ-CG 3.62Å; F148-F182 HydrophobicContact CZ-CG 3.62Å; F148-F182 AromaticContact CZ-CZ 3.85Å; F148-F182 HydrophobicContact CZ-CZ 3.85Å; F148-R183 PolarHBondContact N-O 2.58Å
149E60Low58.3Low122 Ų12283.1 Ų83.157%0.5746%0.455SS*.EExtended strand (participates in β ladder)trans-89.2136.4165.6-62.5-171.3167.200109.6S151 P162 R163E149-S151 PolarHBondContact O-N 3.45Å; E149-P162 WeakPolarHBondContact O-CA 3.38Å; E149-P162 WeakPolarHBondContact O-CB 3.46Å; E149-R163 HydrophobicContact CB-CB 4.32Å; E149-R163 WeakPolarHBondContact CB-O 3.11Å; E149-R163 PolarHBondContact N-O 3.39Å
150S57.7Low57.2Low105 Ų10578.6 Ų78.673%0.73443%0.431SS*.PPolyproline II helixtrans-61.4119.1175.21800000109.8
151S55.7Low56.2Low30 Ų3076.1 Ų76.121%0.2142%0.421CS..PPolyproline II helixtrans-96.2121.4169.963.30000109.9E149 K153 V161E149-S151 PolarHBondContact O-N 3.45Å; S151-K153 PolarHBondContact O-N 3.23Å; S151-V161 WeakPolarHBondContact CB-O 3.26Å; S151-V161 PolarHBondContact OG-O 3.15Å; S151-V161 VanDerWaalsContact OG-O 3.09Å
152L54.1Low55.6Low173 Ų17373.2 Ų73.291%0.90641%0.409SS*.  trans-78.6-1.3170.9-68.8171.5000113.1
153K53.8Low55Low169 Ų16981.5 Ų81.574%0.73544%0.44SS*.  trans-111122.1-176.2-66.1-174.9178.5-1780110.4S151S151-K153 PolarHBondContact O-N 3.23Å
154L51.1Low54.6Low131 Ų13181.7 Ų81.769%0.68644%0.441SS*.EExtended strand (participates in β ladder)trans-71134.2158.6-88.3134.1000108.3L160L154-L160 HydrophobicContact CG-CD2 4.04Å; L154-L160 HydrophobicContact CG-CG 4.48Å
155E53.4Low53.9Low84 Ų8486 Ų8639%0.39346%0.458SS..EExtended strand (participates in β ladder)trans-85.2154.9169.3-70.5-159.3165.100111.3V157 G158 G159 V161E155-V157 PolarHBondContact O-N 3.43Å; E155-G158 PolarHBondContact O-N 2.93Å; E155-G159 PolarHBondContact N-O 3.14Å; E155-V161 HydrophobicContact CB-CG2 4.29Å; E155-V161 HydrophobicContact CG-CB 4.17Å; E155-V161 HydrophobicContact CG-CG2 3.65Å; E155-V161 VanDerWaalsContact OE2-CG2 3.29Å; E155-V161 WeakPolarHBondContact OE2-CG2 3.29Å
156E49.2Very low53.1Low211 Ų21184.6 Ų84.699%0.98645%0.452SS*.THydrogen-bonded Turntrans-56.4-22.8-177.7-75.4-174.1152.500113.6G158E156-G158 PolarHBondContact O-N 3.18Å
157V54.2Low52.3Low124 Ų12487.5 Ų87.575%0.75247%0.47SS*.THydrogen-bonded Turntrans-82.75.8-179.2-144.40000113.3E155E155-V157 PolarHBondContact O-N 3.43Å
158G45Very low51.1Low68 Ų6891.4 Ų91.470%0.70149%0.491SS*.THydrogen-bonded Turntrans86.339.9169.800000115.1E155 E156E155-G158 PolarHBondContact O-N 2.93Å; E156-G158 PolarHBondContact O-N 3.18Å
159G48.6Very low49.8Very low9 Ų994.1 Ų94.19%0.09351%0.509CS..EExtended strand (participates in β ladder)trans-152164.4174.500000112.8E155E155-G159 PolarHBondContact N-O 3.14Å
160L47.9Very low48.6Very low57 Ų5791.3 Ų91.330%0.29851%0.507SS..EExtended strand (participates in β ladder)trans-84.9125.8164.5-71.1164.6000107.3L154 P162L154-L160 HydrophobicContact CG-CD2 4.04Å; L154-L160 HydrophobicContact CG-CG 4.48Å; L160-P162 WeakPolarHBondContact O-CD 3.33Å
161V46.6Very low47.6Very low21 Ų2193.4 Ų93.413%0.12750%0.499CS..  trans-96.495170.91780000108.6Y119 S151 E155 R163Y119-V161 HydrophobicContact CD1-CG2 3.5Å; Y119-V161 HydrophobicContact CE1-CG2 3.15Å; S151-V161 WeakPolarHBondContact CB-O 3.26Å; S151-V161 PolarHBondContact OG-O 3.15Å; S151-V161 VanDerWaalsContact OG-O 3.09Å; E155-V161 HydrophobicContact CB-CG2 4.29Å; E155-V161 HydrophobicContact CG-CB 4.17Å; E155-V161 HydrophobicContact CG-CG2 3.65Å; E155-V161 VanDerWaalsContact OE2-CG2 3.29Å; E155-V161 WeakPolarHBondContact OE2-CG2 3.29Å; V161-R163 PolarHBondContact O-N 2.82Å
162P50.6Low46.7Very low10 Ų1098.3 Ų98.37%0.06552%0.518CS..  trans-62130.416425.2-29.9000108A118 V120 F148 E149 L160 C164A118-P162 WeakPolarHBondContact O-CD 3.27Å; V120-P162 HydrophobicContact CG2-CG 4.06Å; F148-P162 HydrophobicContact CB-CB 4.08Å; F148-P162 HydrophobicContact CD1-CB 3.27Å; F148-P162 HydrophobicContact CD1-CG 3.09Å; F148-P162 HydrophobicContact CE1-CB 3.87Å; F148-P162 HydrophobicContact CE1-CG 3.13Å; F148-P162 HydrophobicContact CG-CB 3.91Å; F148-P162 HydrophobicContact CG-CG 4.13Å; F148-P162 HydrophobicContact CZ-CG 4.16Å; E149-P162 WeakPolarHBondContact O-CA 3.38Å; E149-P162 WeakPolarHBondContact O-CB 3.46Å; L160-P162 WeakPolarHBondContact O-CD 3.33Å; P162-C164 PolarHBondContact O-N 2.73Å; P162-C164 VanDerWaalsContact O-N 3.13Å
163R50.2Low45.8Very low186 Ų18697.8 Ų97.870%0.70252%0.516SS*.EExtended strand (participates in β ladder)trans-66.4116161.2-75.9-167.5172.8-164.3-5.3106.3E149 V161E149-R163 HydrophobicContact CB-CB 4.32Å; E149-R163 WeakPolarHBondContact CB-O 3.11Å; E149-R163 PolarHBondContact N-O 3.39Å; V161-R163 PolarHBondContact O-N 2.82Å
164C51.8Low44.8Very low42 Ų4298 Ų9828%0.28452%0.517SS..EExtended strand (participates in β ladder)trans-107.4129.9-174.9-171.90000109.8A146 L147 F148 P162A146-C164 WeakPolarHBondContact CB-SG 3.17Å; L147-C164 CarbonylContact O-C 3.52Å; L147-C164 WeakPolarHBondContact O-CA 3.25Å; L147-C164 PolarHBondContact O-SG 2.95Å; L147-C164 VanDerWaalsContact O-SG 3.34Å; F148-C164 HydrophobicContact CD2-CB 4.39Å; F148-C164 HydrophobicContact CE2-CB 4.16Å; F148-C164 WeakPolarHBondContact CE2-SG 3.49Å; P162-C164 PolarHBondContact O-N 2.73Å; P162-C164 VanDerWaalsContact O-N 3.13Å
165L47.7Very low43.9Very low113 Ų11396.9 Ų96.959%0.59252%0.518SS*.EExtended strand (participates in β ladder)trans-100108.3162.4-174.870.7000107.8L147 T167L147-L165 HydrophobicContact CB-CB 4.33Å; L147-L165 PolarHBondContact N-O 2.89Å; L147-L165 PolarHBondContact O-N 2.83Å; L165-T167 HydrophobicContact CD2-CG2 4.37Å; L165-T167 HydrophobicContact CG-CG2 4.24Å
166V48.1Very low43Very low49 Ų4998.6 Ų98.630%0.29754%0.537SS..EExtended strand (participates in β ladder)trans-85.8131.7174.1172.90000108.8Y142 A146 V169Y142-V166 HydrophobicContact CD2-CG1 4.18Å; Y142-V166 HydrophobicContact CE2-CB 4.38Å; Y142-V166 HydrophobicContact CE2-CG1 3.25Å; Y142-V166 HydrophobicContact CE2-CG2 4.21Å; A146-V166 HydrophobicContact CB-CB 4.3Å; A146-V166 HydrophobicContact CB-CG2 3.71Å; V166-V169 HydrophobicContact CG1-CG2 3.99Å
167T45.8Very low42Very low65 Ų6596.6 Ų96.640%0.39953%0.529SS..EExtended strand (participates in β ladder)trans-132132.3173.461.80000109.2D145 L165D145-T167 PolarHBondContact O-N 2.86Å; L165-T167 HydrophobicContact CD2-CG2 4.37Å; L165-T167 HydrophobicContact CG-CG2 4.24Å
168D40Very low40.8Very low134 Ų13499.3 Ų99.372%0.71753%0.533SS*.SBendtrans76.495.5-169.5-66.6-32.3000114.8
169V33.8Very low40Very low74 Ų7498 Ų9845%0.44852%0.52SS..  trans-113.3126.5-178-159.20000110.9V166 W171V166-V169 HydrophobicContact CG1-CG2 3.99Å; V169-W171 HydrophobicContact CG1-CD2 3.78Å; V169-W171 HydrophobicContact CG1-CG 4Å; V169-W171 HydrophobicContact CG1-CZ2 3.82Å; V169-W171 VanDerWaalsContact CG1-NE1 3.32Å
170A35.7Very low39.4Very low63 Ų63101.7 Ų101.752%0.52153%0.532SS..  trans-117.8113.2157.100000107.8
171W35.9Very low38.7Very low149 Ų149102.3 Ų102.356%0.56454%0.535SS*.  trans-84.4124.7175.4-59.8101.6000109.2Q140 V169Q140-W171 HydrophobicContact CB-CZ3 4.08Å; Q140-W171 VanDerWaalsContact OE1-CH2 3.23Å; Q140-W171 VanDerWaalsContact OE1-CZ3 3.3Å; V169-W171 HydrophobicContact CG1-CD2 3.78Å; V169-W171 HydrophobicContact CG1-CG 4Å; V169-W171 HydrophobicContact CG1-CZ2 3.82Å; V169-W171 VanDerWaalsContact CG1-NE1 3.32Å
172E36.7Very low38.7Very low132 Ų132101.4 Ų101.462%0.61753%0.53SS*.  trans-121.2123.2172.1-76.1-173.2165.600110.9K141 K174K141-E172 IonicContact NZ-OE2 3.56Å; K141-E172 PolarHBondContact NZ-OE2 2.88Å; E172-K174 PolarHBondContact O-N 3.48Å; E172-K174 VanDerWaalsContact O-N 3.09Å
173D36.3Very low38.1Very low162 Ų162103.6 Ų103.687%0.86654%0.536SS*.  trans-67.499.2172.7-71.2-35.8000111.2
174K32.8Very low37.1Very low173 Ų17395.9 Ų95.975%0.75252%0.515SS*.SBendtrans-178.9154.5156.7-99.5155-158.3-172.20112.7K141 E172K141-K174 WeakPolarHBondContact CD-O 3.5Å; E172-K174 PolarHBondContact O-N 3.48Å; E172-K174 VanDerWaalsContact O-N 3.09Å
175P30.9Very low36.4Very low109 Ų109100.5 Ų100.571%0.70853%0.526SS*.  trans-70.8166.8-161.831-35.4000114.5
176P34.3Very low35.7Very low120 Ų120101.4 Ų101.478%0.77953%0.532SS*.  trans-76.8138.2-147.131.3-33.7000113.2
177M28.3Very low35Very low168 Ų168107 Ų10783%0.82856%0.555SS**  trans-138.9151.6167.3-83.7-117.5-149.700110
178Q29.5Very low34.5Very low181 Ų181110.9 Ų110.985%0.84657%0.573SS**  trans-60.7136.6-166.4-70.3161-21.600115.9
179G27.8Very low34Very low41 Ų41109.6 Ų109.642%0.42358%0.575SS.*  trans105.6120.7138.600000117.6
180Y36.9Very low33.9Very low86 Ų86115.1 Ų115.134%0.33760%0.596SS.*EExtended strand (participates in β ladder)trans-147.2162.1163.4-65.7-77000113.1Y142 S143 F182Y142-Y180 HydrophobicContact CD1-CD2 4.3Å; Y142-Y180 HydrophobicContact CD1-CG 4.3Å; Y142-Y180 WeakPolarHBondContact O-CD2 3.32Å; Y142-Y180 WeakPolarHBondContact O-CE2 3.41Å; Y142-Y180 VanDerWaalsContact O-CZ 3.25Å; S143-Y180 VanDerWaalsContact CB-CZ 3.49Å; Y180-F182 VanDerWaalsContact O-CD2 3.25Å; Y180-F182 WeakPolarHBondContact O-CD2 3.33Å; Y180-F182 WeakPolarHBondContact O-CE2 3.5Å
181L33.2Very low33.8Very low70 Ų70125 Ų12537%0.36663%0.631SS.*EExtended strand (participates in β ladder)trans-92.9140.1-167.3179.972.8000111.6A131A131-L181 HydrophobicContact CB-CD1 4.27Å
182F46.1Very low33.7Very low3 Ų3123.8 Ų123.81%0.01363%0.634CS.*EExtended strand (participates in β ladder)trans-138.8144-174.7-58.5-66000113.8A132 V134 C136 Y142 A146 F148 Y180A132-F182 PolarHBondContact N-O 2.83Å; A132-F182 PolarHBondContact O-N 3.14Å; V134-F182 HydrophobicContact CG2-CB 4.46Å; V134-F182 HydrophobicContact CG2-CD2 3.4Å; V134-F182 VanDerWaalsContact CG2-CD2 3.4Å; V134-F182 HydrophobicContact CG2-CE2 3.98Å; V134-F182 HydrophobicContact CG2-CG 4.28Å; C136-F182 HydrophobicContact CB-CE2 4.34Å; Y142-F182 AromaticContact CE1-CE1 3.94Å; Y142-F182 HydrophobicContact CE1-CE1 3.94Å; Y142-F182 HydrophobicContact CE1-CZ 4.35Å; A146-F182 HydrophobicContact CB-CD1 3.62Å; A146-F182 HydrophobicContact CB-CE1 3.69Å; A146-F182 WeakPolarHBondContact O-CA 3.37Å; F148-F182 HydrophobicContact CD2-CB 3.64Å; F148-F182 AromaticContact CD2-CD1 3.61Å; F148-F182 HydrophobicContact CD2-CD1 3.61Å; F148-F182 HydrophobicContact CD2-CE1 4.39Å; F148-F182 AromaticContact CD2-CG 3.78Å; F148-F182 HydrophobicContact CD2-CG 3.78Å; F148-F182 HydrophobicContact CE1-CG 4.39Å; F148-F182 HydrophobicContact CE2-CB 3.71Å; F148-F182 AromaticContact CE2-CD1 2.9Å; F148-F182 HydrophobicContact CE2-CD1 2.9Å; F148-F182 HydrophobicContact CE2-CD2 4.07Å; F148-F182 AromaticContact CE2-CE1 3.3Å; F148-F182 HydrophobicContact CE2-CE1 3.3Å; F148-F182 HydrophobicContact CE2-CE2 4.38Å; F148-F182 AromaticContact CE2-CG 3.27Å; F148-F182 HydrophobicContact CE2-CG 3.27Å; F148-F182 HydrophobicContact CE2-CZ 4.01Å; F148-F182 HydrophobicContact CG-CB 4.22Å; F148-F182 HydrophobicContact CZ-CB 4.25Å; F148-F182 AromaticContact CZ-CD1 3.53Å; F148-F182 HydrophobicContact CZ-CD1 3.53Å; F148-F182 AromaticContact CZ-CD2 3.94Å; F148-F182 HydrophobicContact CZ-CD2 3.94Å; F148-F182 AromaticContact CZ-CE1 3.62Å; F148-F182 HydrophobicContact CZ-CE1 3.62Å; F148-F182 HydrophobicContact CZ-CE2 4.03Å; F148-F182 AromaticContact CZ-CG 3.62Å; F148-F182 HydrophobicContact CZ-CG 3.62Å; F148-F182 AromaticContact CZ-CZ 3.85Å; F148-F182 HydrophobicContact CZ-CZ 3.85Å; Y180-F182 VanDerWaalsContact O-CD2 3.25Å; Y180-F182 WeakPolarHBondContact O-CD2 3.33Å; Y180-F182 WeakPolarHBondContact O-CE2 3.5Å
183R37.8Very low33.5Very low55 Ų55123.3 Ų123.321%0.20864%0.635CS.*EExtended strand (participates in β ladder)trans-129.9118.1-166.8-144.3171.4175.6167.40.8110.6A36 D37 A131 A146 L147 F148A36-R183 VanDerWaalsContact C-NE 3.33Å; D37-R183 HydrophobicContact CB-CG 4.37Å; D37-R183 VanDerWaalsContact N-CZ 3.27Å; D37-R183 IonicContact OD1-CZ 3.38Å; D37-R183 IonicContact OD1-NH2 2.87Å; D37-R183 PolarHBondContact OD1-NH2 2.99Å; D37-R183 IonicContact OD2-CZ 3.06Å; D37-R183 IonicContact OD2-NH1 2.69Å; D37-R183 IonicContact OD2-NH2 3.64Å; D37-R183 PolarHBondContact OD2-NH2 3.11Å; A131-R183 HydrophobicContact CB-CG 4.07Å; A146-R183 PolarHBondContact O-N 2.99Å; L147-R183 VanDerWaalsContact CA-O 3.28Å; L147-R183 WeakPolarHBondContact CA-O 3.28Å; L147-R183 WeakPolarHBondContact CD2-O 3.49Å; L147-R183 WeakPolarHBondContact CG-O 3.48Å; F148-R183 PolarHBondContact N-O 2.58Å
184G30.5Very low33.4Very low24 Ų24121.2 Ų121.225%0.24762%0.622CS.*EExtended strand (participates in β ladder)trans-94.1139.9-177.600000113.6
185R35.5Very low33.4Very low139 Ų139118.1 Ų118.153%0.52562%0.615SS.*PPolyproline II helixtrans-103127.2163.4-91.6-177.3-174.3-175.62.8108.8D4 L147D4-R185 IonicContact OD1-NH2 3.87Å; L147-R185 HydrophobicContact CD2-CB 4.03Å; L147-R185 HydrophobicContact CD2-CG 3.99Å
186N34.3Very low33.5Very low132 Ų132118.7 Ų118.771%0.70661%0.609SS**PPolyproline II helixtrans-101.7128.5177-143.5-0.1000110.2
187Q33.6Very low33.5Very low167 Ų167118.6 Ų118.678%0.7860%0.597SS**PPolyproline II helixtrans-98.7137.1166.3-69.4-171.312.600109.1
188N33.8Very low33.9Very low146 Ų146115.1 Ų115.178%0.78158%0.581SS**  trans84.893.8167.1-58.5-20.4000118.6
189S29.8Very low34.2Very low108 Ų108110 Ų11076%0.75556%0.56SS**  -58.4123.7127.651.20000110.8
190Q33Very low34.7Very low190 Ų190115.8 Ų115.889%0.88857%0.572SS**  -171.5133.4122.3-100.2173.631.400109.5
191Q32.2Very low34.5Very low269 Ų269118.5 Ų118.5100%1.25759%0.593SS**  trans-60.30165.8-71.8172.3-18.700111.2

Retrieved 191 of 191 residues in 442 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).