G4VA12_SCHMA Loading...

Guanine nucleotide-binding protein subunit beta

AlphaFold DB , UniProt , Accession G4VA12, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 340 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
1M65.4Low92.8Very high165 Ų165107.6 Ų107.681%0.81354%0.537SS*.  01270-100.5176.3-98.400106.8D5 Q9M1-D5 HydrophobicContact CB-CB 4.45Å; M1-D5 HydrophobicContact CG-CB 4.26Å; M1-Q9 PolarHBondContact SD-NE2 3.47Å
2G90.6Very high93.2Very high40 Ų40106.5 Ų106.541%0.41253%0.529SS..  trans-68.9157.7177.500000110.7L4 D5 Q6G2-L4 PolarHBondContact O-N 3.15Å; G2-D5 PolarHBondContact N-OD2 3.43Å; G2-D5 WeakPolarHBondContact O-CB 3.4Å; G2-D5 PolarHBondContact O-N 3.23Å; G2-Q6 PolarHBondContact O-N 3.37Å
3E94.6Very high93.5Very high156 Ų156107.8 Ų107.873%0.72953%0.533SS*.Hα-helixtrans-50.7-38.7174.6-175.1179.3174.300112D5 Q6 L7E3-D5 PolarHBondContact O-N 3.42Å; E3-Q6 WeakPolarHBondContact O-CB 3.31Å; E3-Q6 PolarHBondContact O-N 3.33Å; E3-L7 PolarHBondContact O-N 2.76Å
4L95.3Very high93.9Very high104 Ų104106.3 Ų106.355%0.54553%0.527SS..Hα-helixtrans-61-40.2175.4-177.165.2000113.4G2 Q6 R8G2-L4 PolarHBondContact O-N 3.15Å; L4-Q6 VanDerWaalsContact C-N 3.32Å; L4-R8 WeakPolarHBondContact O-CB 2.86Å; L4-R8 WeakPolarHBondContact O-CG 3.35Å; L4-R8 PolarHBondContact O-N 2.73Å
5D95.8Very high94Very high69 Ų69105.5 Ų105.537%0.36952%0.52SS..Hα-helixtrans-69.3-35.8179.6-61.9-38.2000110.8M1 G2 E3 R8 Q9M1-D5 HydrophobicContact CB-CB 4.45Å; M1-D5 HydrophobicContact CG-CB 4.26Å; G2-D5 PolarHBondContact N-OD2 3.43Å; G2-D5 WeakPolarHBondContact O-CB 3.4Å; G2-D5 PolarHBondContact O-N 3.23Å; E3-D5 PolarHBondContact O-N 3.42Å; D5-R8 PolarHBondContact O-N 3.4Å; D5-Q9 WeakPolarHBondContact O-CB 3.26Å; D5-Q9 WeakPolarHBondContact O-CG 3.46Å; D5-Q9 PolarHBondContact O-N 2.95Å
6Q96.4Very high94.2Very high114 Ų114103.1 Ų103.153%0.53352%0.516SS..Hα-helixtrans-63.9-48.9175.6-66.1178.7-3.800110.8G2 E3 L4 R8 Q9 E10G2-Q6 PolarHBondContact O-N 3.37Å; E3-Q6 WeakPolarHBondContact O-CB 3.31Å; E3-Q6 PolarHBondContact O-N 3.33Å; L4-Q6 VanDerWaalsContact C-N 3.32Å; Q6-R8 VanDerWaalsContact C-N 3.31Å; Q6-R8 PolarHBondContact O-N 2.76Å; Q6-Q9 PolarHBondContact O-N 2.97Å; Q6-E10 WeakPolarHBondContact O-CB 3.34Å; Q6-E10 PolarHBondContact O-N 3.11Å
7L97.3Very high94.4Very high90 Ų90103.3 Ų103.347%0.47152%0.515SS..Hα-helixtrans-62.2-37.3177.4-71172.3000112.6E3 T11E3-L7 PolarHBondContact O-N 2.76Å; L7-T11 WeakPolarHBondContact O-CB 3.37Å; L7-T11 PolarHBondContact O-N 3.25Å; L7-T11 PolarHBondContact O-OG1 2.69Å
8R95.9Very high94.6Very high157 Ų157102.1 Ų102.159%0.59251%0.51SS*.Hα-helixtrans-64.3-45.2174.2-78.8176.5174.4177.7-2.3111.9L4 D5 Q6 T11 E12L4-R8 WeakPolarHBondContact O-CB 2.86Å; L4-R8 WeakPolarHBondContact O-CG 3.35Å; L4-R8 PolarHBondContact O-N 2.73Å; D5-R8 PolarHBondContact O-N 3.4Å; Q6-R8 VanDerWaalsContact C-N 3.31Å; Q6-R8 PolarHBondContact O-N 2.76Å; R8-T11 PolarHBondContact O-N 2.74Å; R8-E12 PolarHBondContact O-N 3.08Å
9Q96.5Very high94.7Very high115 Ų115104.6 Ų104.654%0.53751%0.513SS..Hα-helixtrans-63.2-44.6176.7-76.7178.3300111.6M1 D5 Q6 T11 E12 Q13M1-Q9 PolarHBondContact SD-NE2 3.47Å; D5-Q9 WeakPolarHBondContact O-CB 3.26Å; D5-Q9 WeakPolarHBondContact O-CG 3.46Å; D5-Q9 PolarHBondContact O-N 2.95Å; Q6-Q9 PolarHBondContact O-N 2.97Å; Q9-T11 VanDerWaalsContact C-N 3.34Å; Q9-T11 PolarHBondContact O-N 3.29Å; Q9-E12 PolarHBondContact O-N 3.43Å; Q9-Q13 WeakPolarHBondContact O-CB 3.37Å; Q9-Q13 PolarHBondContact O-N 2.99Å
10E97.5Very high94.8Very high108 Ų108103.4 Ų103.451%0.50551%0.506SS..Hα-helixtrans-59.8-44.4176.2-175.1176.9-171.500111.4Q6 E12 Q13 L14Q6-E10 WeakPolarHBondContact O-CB 3.34Å; Q6-E10 PolarHBondContact O-N 3.11Å; E10-E12 PolarHBondContact O-N 3Å; E10-Q13 WeakPolarHBondContact O-CB 3.25Å; E10-Q13 PolarHBondContact O-N 3.03Å; E10-L14 HydrophobicContact CG-CD1 4.23Å; E10-L14 WeakPolarHBondContact O-CG 3.32Å; E10-L14 PolarHBondContact O-N 3Å
11T95.8Very high95Very high66 Ų66101.4 Ų101.441%0.40551%0.506SS..Hα-helixtrans-59.4-46.9177-60.90000111.9L7 R8 Q9 Q13 L14 K15L7-T11 WeakPolarHBondContact O-CB 3.37Å; L7-T11 PolarHBondContact O-N 3.25Å; L7-T11 PolarHBondContact O-OG1 2.69Å; R8-T11 PolarHBondContact O-N 2.74Å; Q9-T11 VanDerWaalsContact C-N 3.34Å; Q9-T11 PolarHBondContact O-N 3.29Å; T11-Q13 VanDerWaalsContact C-N 3.34Å; T11-L14 PolarHBondContact O-N 2.84Å; T11-K15 HydrophobicContact CG2-CD 4.46Å; T11-K15 WeakPolarHBondContact O-CG 3.15Å; T11-K15 PolarHBondContact O-N 3.32Å
12E96.8Very high96.5Very high94 Ų9495.3 Ų95.344%0.43947%0.474SS..Hα-helixtrans-68.2-34.1178.1-71.5-53.4129.100112.4R8 Q9 E10 K15 S16 R19R8-E12 PolarHBondContact O-N 3.08Å; Q9-E12 PolarHBondContact O-N 3.43Å; E10-E12 PolarHBondContact O-N 3Å; E12-K15 PolarHBondContact O-N 3.38Å; E12-K15 WeakPolarHBondContact OE1-CD 3.49Å; E12-K15 IonicContact OE1-NZ 2.79Å; E12-K15 PolarHBondContact OE1-NZ 3.32Å; E12-S16 WeakPolarHBondContact O-CB 3.5Å; E12-S16 PolarHBondContact O-N 2.93Å; E12-R19 IonicContact OE2-NH2 2.75Å
13Q98Very high96.7Very high123 Ų123101.4 Ų101.458%0.57549%0.485SS*.Hα-helixtrans-63.7-46.5173.6-172.7177.45.100111.4Q9 E10 T11 S16 Q17Q9-Q13 WeakPolarHBondContact O-CB 3.37Å; Q9-Q13 PolarHBondContact O-N 2.99Å; E10-Q13 WeakPolarHBondContact O-CB 3.25Å; E10-Q13 PolarHBondContact O-N 3.03Å; T11-Q13 VanDerWaalsContact C-N 3.34Å; Q13-S16 WeakPolarHBondContact O-CB 3.49Å; Q13-S16 PolarHBondContact O-N 3.48Å; Q13-Q17 WeakPolarHBondContact O-CG 3.44Å; Q13-Q17 PolarHBondContact O-N 3.27Å
14L98Very high96.8Very high87 Ų8799.1 Ų99.146%0.45548%0.481SS..Hα-helixtrans-62.1-44176.4-72.6170.8000111.6E10 T11 S16 Q17 I18E10-L14 HydrophobicContact CG-CD1 4.23Å; E10-L14 WeakPolarHBondContact O-CG 3.32Å; E10-L14 PolarHBondContact O-N 3Å; T11-L14 PolarHBondContact O-N 2.84Å; L14-S16 VanDerWaalsContact C-N 3.29Å; L14-S16 PolarHBondContact O-N 3.23Å; L14-Q17 PolarHBondContact O-N 2.75Å; L14-I18 WeakPolarHBondContact O-CG1 3.39Å; L14-I18 PolarHBondContact O-N 3.36Å
15K96.2Very high96.8Very high95 Ų9596.9 Ų96.941%0.41348%0.478SS..Hα-helixtrans-58.9-41.6174.2-74176.1-173.7169.60112T11 E12 I18 R19T11-K15 HydrophobicContact CG2-CD 4.46Å; T11-K15 WeakPolarHBondContact O-CG 3.15Å; T11-K15 PolarHBondContact O-N 3.32Å; E12-K15 PolarHBondContact O-N 3.38Å; E12-K15 WeakPolarHBondContact OE1-CD 3.49Å; E12-K15 IonicContact OE1-NZ 2.79Å; E12-K15 PolarHBondContact OE1-NZ 3.32Å; K15-I18 PolarHBondContact O-N 3.41Å; K15-R19 WeakPolarHBondContact O-CG 3.47Å; K15-R19 PolarHBondContact O-N 2.93Å
16S97.2Very high96.8Very high67 Ų6796.2 Ų96.247%0.46948%0.482SS..Hα-helixtrans-63.7-44.3177.3-170.40000111.7E12 Q13 L14 I18 R19 E20E12-S16 WeakPolarHBondContact O-CB 3.5Å; E12-S16 PolarHBondContact O-N 2.93Å; Q13-S16 WeakPolarHBondContact O-CB 3.49Å; Q13-S16 PolarHBondContact O-N 3.48Å; L14-S16 VanDerWaalsContact C-N 3.29Å; L14-S16 PolarHBondContact O-N 3.23Å; S16-I18 VanDerWaalsContact C-N 3.35Å; S16-I18 PolarHBondContact O-N 3.42Å; S16-R19 PolarHBondContact O-N 3.12Å; S16-E20 PolarHBondContact O-N 3.34Å
17Q98.1Very high96.7Very high106 Ų10697.6 Ų97.650%0.49549%0.493SS..Hα-helixtrans-60-42.9175.3-70.9174.46.800112.3Q13 L14 E20 A21Q13-Q17 WeakPolarHBondContact O-CG 3.44Å; Q13-Q17 PolarHBondContact O-N 3.27Å; L14-Q17 PolarHBondContact O-N 2.75Å; Q17-E20 PolarHBondContact O-N 2.83Å; Q17-A21 WeakPolarHBondContact O-CB 3.49Å; Q17-A21 PolarHBondContact O-N 3.1Å
18I97.4Very high96.7Very high82 Ų8296.9 Ų96.942%0.42149%0.492SS..Hα-helixtrans-63.9-45.7177.2-67.6165.5000110.9L14 K15 S16 E20 A21 R22L14-I18 WeakPolarHBondContact O-CG1 3.39Å; L14-I18 PolarHBondContact O-N 3.36Å; K15-I18 PolarHBondContact O-N 3.41Å; S16-I18 VanDerWaalsContact C-N 3.35Å; S16-I18 PolarHBondContact O-N 3.42Å; I18-E20 VanDerWaalsContact C-N 3.29Å; I18-E20 PolarHBondContact O-N 3.3Å; I18-A21 PolarHBondContact O-N 2.79Å; I18-R22 WeakPolarHBondContact O-CG 3.43Å; I18-R22 PolarHBondContact O-N 2.96Å
19R96.3Very high96.6Very high150 Ų15092.6 Ų92.657%0.56648%0.484SS*.Hα-helixtrans-59.2-42.3176.8-73.4-178.7-134.3151.64.6111.5E12 K15 S16 R23E12-R19 IonicContact OE2-NH2 2.75Å; K15-R19 WeakPolarHBondContact O-CG 3.47Å; K15-R19 PolarHBondContact O-N 2.93Å; S16-R19 PolarHBondContact O-N 3.12Å; R19-R23 WeakPolarHBondContact O-CB 3.25Å; R19-R23 PolarHBondContact O-N 3.3Å
20E97.5Very high96.6Very high79 Ų7988.9 Ų88.937%0.36947%0.467SS..Hα-helixtrans-64.9-45.6177.3-175.257.3-154.700111.8S16 Q17 I18 R22 R23 V24S16-E20 PolarHBondContact O-N 3.34Å; Q17-E20 PolarHBondContact O-N 2.83Å; I18-E20 VanDerWaalsContact C-N 3.29Å; I18-E20 PolarHBondContact O-N 3.3Å; E20-R22 VanDerWaalsContact C-N 3.35Å; E20-R22 PolarHBondContact O-N 3.24Å; E20-R23 WeakPolarHBondContact O-CB 3.45Å; E20-R23 PolarHBondContact O-N 2.98Å; E20-R23 IonicContact OE1-CZ 3.41Å; E20-R23 IonicContact OE1-NE 3.43Å; E20-R23 PolarHBondContact OE1-NE 2.96Å; E20-R23 IonicContact OE1-NH2 2.69Å; E20-R23 PolarHBondContact OE1-NH2 2.95Å; E20-R23 IonicContact OE2-CZ 3Å; E20-R23 IonicContact OE2-NE 3.08Å; E20-R23 PolarHBondContact OE2-NE 3.25Å; E20-R23 VanDerWaalsContact OE2-NE 3.08Å; E20-R23 IonicContact OE2-NH1 3.83Å; E20-R23 IonicContact OE2-NH2 2.84Å; E20-R23 PolarHBondContact OE2-NH2 3.33Å; E20-V24 WeakPolarHBondContact O-CG2 3.43Å; E20-V24 PolarHBondContact O-N 2.87Å
21A97.8Very high96.4Very high63 Ų6388.8 Ų88.852%0.52147%0.467SS..Hα-helixtrans-59.7-43.6177.800000112.2Q17 I18 V24 A25Q17-A21 WeakPolarHBondContact O-CB 3.49Å; Q17-A21 PolarHBondContact O-N 3.1Å; I18-A21 PolarHBondContact O-N 2.79Å; A21-V24 PolarHBondContact O-N 3.42Å; A21-A25 PolarHBondContact O-N 3.24Å; A21-A25 VanDerWaalsContact O-N 3.12Å
22R97.1Very high96.4Very high36 Ų3691.5 Ų91.514%0.13648%0.475CS..Hα-helixtrans-62.9-45.4174.9-72.3175.2-179.1175.8-7.6111.9I18 E20 V24 A25 A26 T221 P223 D258 Q259I18-R22 WeakPolarHBondContact O-CG 3.43Å; I18-R22 PolarHBondContact O-N 2.96Å; E20-R22 VanDerWaalsContact C-N 3.35Å; E20-R22 PolarHBondContact O-N 3.24Å; R22-V24 VanDerWaalsContact C-N 3.31Å; R22-V24 PolarHBondContact O-N 2.91Å; R22-A25 CarbonylContact O-C 3.59Å; R22-A25 PolarHBondContact O-N 3.36Å; R22-A25 VanDerWaalsContact O-N 3.1Å; R22-A26 PolarHBondContact O-N 2.98Å; R22-T221 PolarHBondContact NH2-O 3.4Å; R22-P223 VanDerWaalsContact NH1-CG 3.29Å; R22-D258 WeakPolarHBondContact CD-O 3.45Å; R22-D258 IonicContact CZ-OD2 3.62Å; R22-D258 PolarHBondContact NE-O 3.46Å; R22-D258 IonicContact NE-OD2 3.87Å; R22-D258 PolarHBondContact NE-OD2 3.32Å; R22-D258 PolarHBondContact NH2-O 3.2Å; R22-D258 IonicContact NH2-OD1 2.69Å; R22-D258 IonicContact NH2-OD2 3.97Å; R22-D258 PolarHBondContact NH2-OD2 3.36Å; R22-Q259 HydrophobicContact CG-CB 4.5Å; R22-Q259 PolarHBondContact O-OE1 2.94Å
23R95.6Very high96.3Very high169 Ų16990.4 Ų90.464%0.63848%0.482SS*.Hα-helixtrans-58.1-43176.9-174.1-177.474.5163.45.2112R19 E20 A25 A26R19-R23 WeakPolarHBondContact O-CB 3.25Å; R19-R23 PolarHBondContact O-N 3.3Å; E20-R23 WeakPolarHBondContact O-CB 3.45Å; E20-R23 PolarHBondContact O-N 2.98Å; E20-R23 IonicContact OE1-CZ 3.41Å; E20-R23 IonicContact OE1-NE 3.43Å; E20-R23 PolarHBondContact OE1-NE 2.96Å; E20-R23 IonicContact OE1-NH2 2.69Å; E20-R23 PolarHBondContact OE1-NH2 2.95Å; E20-R23 IonicContact OE2-CZ 3Å; E20-R23 IonicContact OE2-NE 3.08Å; E20-R23 PolarHBondContact OE2-NE 3.25Å; E20-R23 VanDerWaalsContact OE2-NE 3.08Å; E20-R23 IonicContact OE2-NH1 3.83Å; E20-R23 IonicContact OE2-NH2 2.84Å; E20-R23 PolarHBondContact OE2-NH2 3.33Å; R23-A25 VanDerWaalsContact C-N 3.3Å; R23-A25 PolarHBondContact O-N 3.44Å; R23-A26 PolarHBondContact O-N 3.28Å
24V96.6Very high96.2Very high108 Ų10885.1 Ų85.166%0.65546%0.458SS*.Hα-helixtrans-65.7-34.6177.8171.40000111.6E20 A21 R22E20-V24 WeakPolarHBondContact O-CG2 3.43Å; E20-V24 PolarHBondContact O-N 2.87Å; A21-V24 PolarHBondContact O-N 3.42Å; R22-V24 VanDerWaalsContact C-N 3.31Å; R22-V24 PolarHBondContact O-N 2.91Å
25A95.9Very high96.1Very high57 Ų5785.6 Ų85.647%0.47146%0.464SS..Hα-helixtrans-79.6-14.8177.700000114.2A21 R22 R23 D27A21-A25 PolarHBondContact O-N 3.24Å; A21-A25 VanDerWaalsContact O-N 3.12Å; R22-A25 CarbonylContact O-C 3.59Å; R22-A25 PolarHBondContact O-N 3.36Å; R22-A25 VanDerWaalsContact O-N 3.1Å; R23-A25 VanDerWaalsContact C-N 3.3Å; R23-A25 PolarHBondContact O-N 3.44Å; A25-D27 VanDerWaalsContact C-N 3.31Å; A25-D27 PolarHBondContact O-N 2.93Å
26A94.5Very high96.1Very high54 Ų5488.6 Ų88.645%0.44649%0.485SS..  trans-80.871.8179.800000111.7R22 R23R22-A26 PolarHBondContact O-N 2.98Å; R23-A26 PolarHBondContact O-N 3.28Å
27D95.4Very high96Very high144 Ų14487.8 Ų87.877%0.7748%0.477SS*.  trans-81.8-25.9-175.266.5-25.9000114.6A25A25-D27 VanDerWaalsContact C-N 3.31Å; A25-D27 PolarHBondContact O-N 2.93Å
28T95.7Very high95.9Very high74 Ų7490.7 Ų90.745%0.45449%0.491SS..  trans-144.9168.3179.2-1640000111.3Q32T28-Q32 PolarHBondContact OG1-OE1 2.82Å
29T95.3Very high95.7Very high68 Ų6893.6 Ų93.642%0.41750%0.497SS..  trans-109.1156170.871.80000110.8Q31 Q32 A33T29-Q31 PolarHBondContact O-N 3.31Å; T29-Q32 PolarHBondContact O-N 3.39Å; T29-Q32 VanDerWaalsContact O-N 3.11Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.35Å; T29-Q32 PolarHBondContact OG1-N 2.81Å; T29-A33 PolarHBondContact O-N 2.83Å
30L95.6Very high95.5Very high36 Ų3688.8 Ų88.819%0.18848%0.482CS..Hα-helixtrans-56.8-38.3176-178.562.3000111.9Q32 A33 T34 L252 V261 T299 L300L30-Q32 PolarHBondContact O-N 2.98Å; L30-A33 PolarHBondContact O-N 2.81Å; L30-T34 HydrophobicContact CD1-CG2 3.78Å; L30-T34 HydrophobicContact CG-CG2 4.29Å; L30-T34 WeakPolarHBondContact O-CB 3.4Å; L30-T34 VanDerWaalsContact O-CG2 3.26Å; L30-T34 WeakPolarHBondContact O-CG2 3.43Å; L30-T34 PolarHBondContact O-N 3.38Å; L30-T34 PolarHBondContact O-OG1 3.39Å; L30-L252 HydrophobicContact CD2-CD2 4.04Å; L30-V261 WeakPolarHBondContact CB-O 3.26Å; L30-T299 VanDerWaalsContact CD2-O 3.32Å; L30-T299 WeakPolarHBondContact CD2-O 3.25Å; L30-L300 HydrophobicContact CD1-CD2 4.42Å
31Q93Very high95.2Very high107 Ų10789.7 Ų89.750%0.550%0.497SS..Hα-helixtrans-62.2-40.7177.4-63.8-179.80.900112.5T29 V35 Q302T29-Q31 PolarHBondContact O-N 3.31Å; Q31-V35 PolarHBondContact O-N 3.22Å; Q31-Q302 HydrophobicContact CG-CG 4.38Å
32Q95.3Very high94.9Very high123 Ų12395.8 Ų95.858%0.57551%0.507SS*.Hα-helixtrans-68.3-43.5176.6-72.4174.8-6.100111.1T28 T29 L30 T34 V35T28-Q32 PolarHBondContact OG1-OE1 2.82Å; T29-Q32 PolarHBondContact O-N 3.39Å; T29-Q32 VanDerWaalsContact O-N 3.11Å; T29-Q32 WeakPolarHBondContact OG1-CG 3.35Å; T29-Q32 PolarHBondContact OG1-N 2.81Å; L30-Q32 PolarHBondContact O-N 2.98Å; Q32-T34 VanDerWaalsContact C-N 3.26Å; Q32-T34 PolarHBondContact O-N 3.26Å; Q32-V35 PolarHBondContact O-N 2.87Å
33A95.7Very high94.6Very high71 Ų7195.2 Ų95.259%0.58751%0.507SS*.Hα-helixtrans-64.7-28.6179.200000113.2T29 L30T29-A33 PolarHBondContact O-N 2.83Å; L30-A33 PolarHBondContact O-N 2.81Å
34T95.8Very high94.5Very high11 Ų1193.7 Ų93.77%0.06751%0.507CS..THydrogen-bonded Turntrans-102.514.7-176.465.80000113.5L30 Q32 N36 V37 L300 K301L30-T34 HydrophobicContact CD1-CG2 3.78Å; L30-T34 HydrophobicContact CG-CG2 4.29Å; L30-T34 WeakPolarHBondContact O-CB 3.4Å; L30-T34 VanDerWaalsContact O-CG2 3.26Å; L30-T34 WeakPolarHBondContact O-CG2 3.43Å; L30-T34 PolarHBondContact O-N 3.38Å; L30-T34 PolarHBondContact O-OG1 3.39Å; Q32-T34 VanDerWaalsContact C-N 3.26Å; Q32-T34 PolarHBondContact O-N 3.26Å; T34-N36 PolarHBondContact O-N 2.71Å; T34-N36 VanDerWaalsContact O-N 3.15Å; T34-V37 WeakPolarHBondContact O-CB 3.25Å; T34-V37 PolarHBondContact O-N 2.93Å; T34-L300 HydrophobicContact CG2-CB 3.9Å; T34-L300 HydrophobicContact CG2-CD2 3.92Å; T34-L300 HydrophobicContact CG2-CG 4.36Å; T34-L300 PolarHBondContact OG1-O 2.96Å; T34-K301 PolarHBondContact O-NZ 3.16Å
35V95.6Very high94.4Very high98 Ų9890.5 Ų90.559%0.59449%0.487SS*.THydrogen-bonded Turntrans-54.8-39.4-175.372.80000112.9Q31 Q32 V37 K301Q31-V35 PolarHBondContact O-N 3.22Å; Q32-V35 PolarHBondContact O-N 2.87Å; V35-V37 VanDerWaalsContact C-N 3.31Å; V35-V37 PolarHBondContact O-N 2.81Å; V35-K301 PolarHBondContact O-NZ 3.34Å
36N96.3Very high94.4Very high157 Ų15795.8 Ų95.884%0.8449%0.494SS*.THydrogen-bonded Turntrans-82-5-178.5-63.8-31.8000114.2T34T34-N36 PolarHBondContact O-N 2.71Å; T34-N36 VanDerWaalsContact O-N 3.15Å
37V96.1Very high94.5Very high51 Ų5195.1 Ų95.131%0.30949%0.486SS..SBendtrans-77134.9177.2-178.10000108.8T34 V35 L300 K301T34-V37 WeakPolarHBondContact O-CB 3.25Å; T34-V37 PolarHBondContact O-N 2.93Å; V35-V37 VanDerWaalsContact C-N 3.31Å; V35-V37 PolarHBondContact O-N 2.81Å; V37-L300 HydrophobicContact CG1-CD1 4Å; V37-K301 WeakPolarHBondContact O-CE 3.45Å; V37-K301 PolarHBondContact O-NZ 2.87Å
38E95Very high94.6Very high167 Ų16793.9 Ų93.978%0.7847%0.471SS*.PPolyproline II helixtrans-67.1145.2175.7-67-178.4172.800111.7R283E38-R283 PolarHBondContact O-NH2 2.76Å
39Y93.7Very high94.6Very high142 Ų14295.7 Ų95.756%0.55747%0.469SS*.PPolyproline II helixtrans-68.1142.6173.2-74.3-96.4000110.8K301 E303Y39-K301 HydrophobicContact CD1-CB 4.25Å; Y39-K301 HydrophobicContact CD1-CD 4.31Å; Y39-K301 HydrophobicContact CD1-CG 3.89Å; Y39-K301 HydrophobicContact CE1-CB 4.06Å; Y39-K301 HydrophobicContact CE1-CD 3.97Å; Y39-K301 HydrophobicContact CE1-CG 3.92Å; Y39-K301 HydrophobicContact CE2-CD 4.44Å; Y39-K301 HydrophobicContact CG-CG 4.44Å; Y39-E303 VanDerWaalsContact CE1-OE2 3.31Å; Y39-E303 WeakPolarHBondContact CE1-OE2 3.37Å
40I92.5Very high94.8Very high49 Ų4993.9 Ų93.925%0.25146%0.458SS..PPolyproline II helixtrans-72.6133.4169.9-46.9171.9000108R283 L284 D298I40-R283 HydrophobicContact CD1-CG 3.51Å; I40-R283 HydrophobicContact CG1-CG 4.27Å; I40-R283 VanDerWaalsContact CG1-NH2 3.29Å; I40-L284 HydrophobicContact CD1-CD2 3.4Å; I40-L284 VanDerWaalsContact CD1-CD2 3.4Å; I40-D298 HydrophobicContact CD1-CB 3.94Å; I40-D298 HydrophobicContact CG1-CB 4.47Å; I40-D298 WeakPolarHBondContact CG1-OD2 3.26Å
41S90.7Very high94.9Very high98 Ų9892.2 Ų92.269%0.68545%0.45SS*.PPolyproline II helixtrans-57.4157166.658.30000111.3T43S41-T43 PolarHBondContact O-N 3.28Å
42R91.8Very high95.1Very high192 Ų19294.6 Ų94.673%0.72545%0.454SS*.  trans-52.7114.1178.5-172.6175.1-179.41782.2111.8Q44 C305R42-Q44 HydrophobicContact CG-CG 4.43Å; R42-Q44 PolarHBondContact O-N 2.95Å; R42-C305 CarbonylContact C-O 3.57Å; R42-C305 VanDerWaalsContact CA-O 3.25Å; R42-C305 WeakPolarHBondContact CA-O 3.06Å
43T91.3Very high95.2Very high23 Ų2390.4 Ų90.414%0.14144%0.444CS..BIsolated β-bridgetrans-75.8116.6-179.7-53.80000109.3S41 L45 L284 I296 C305S41-T43 PolarHBondContact O-N 3.28Å; T43-L45 HydrophobicContact CG2-CD2 4.11Å; T43-L45 HydrophobicContact CG2-CG 4.14Å; T43-L284 HydrophobicContact CG2-CD1 4.45Å; T43-I296 HydrophobicContact CG2-CD1 4.01Å; T43-C305 PolarHBondContact N-O 3Å
44Q92.7Very high95.3Very high137 Ų13787.6 Ų87.664%0.6442%0.418SS*.  trans-118.385179.7-65.6-174.62.700110.5R42R42-Q44 HydrophobicContact CG-CG 4.43Å; R42-Q44 PolarHBondContact O-N 2.95Å
45L95Very high95.4Very high42 Ų4294.4 Ų94.422%0.2245%0.454CS..  trans-79.2147.7172.2-50.9179.6000110T43 I296 L308 V327 W339T43-L45 HydrophobicContact CG2-CD2 4.11Å; T43-L45 HydrophobicContact CG2-CG 4.14Å; L45-I296 HydrophobicContact CD1-CD1 4.09Å; L45-I296 HydrophobicContact CG-CD1 4.35Å; L45-L308 HydrophobicContact CB-CD2 3.71Å; L45-L308 HydrophobicContact CD1-CD1 4.44Å; L45-L308 HydrophobicContact CD1-CD2 4.09Å; L45-L308 HydrophobicContact CG-CD2 4.17Å; L45-V327 HydrophobicContact CD1-CG2 4.31Å; L45-W339 HydrophobicContact CB-CB 4.08Å; L45-W339 HydrophobicContact CD1-CB 4.31Å
46R96.2Very high95.5Very high167 Ų16791.1 Ų91.163%0.6344%0.437SS*.  trans-113.9143175.5-63.5-174.6-178.3-158.40.5110.2R48 W339 N340R46-R48 PolarHBondContact O-N 3.35Å; R46-R48 VanDerWaalsContact O-N 3.15Å; R46-W339 WeakPolarHBondContact O-CA 3.39Å; R46-N340 PolarHBondContact N-O 3.41Å; R46-N340 VanDerWaalsContact N-O 3.1Å; R46-N340 PolarHBondContact O-N 2.67Å
47S95.9Very high95.6Very high40 Ų4087.3 Ų87.328%0.2841%0.413SS..EExtended strand (participates in β ladder)trans-65.7115.4170.4-174.70000109.1R49 I338S47-R49 PolarHBondContact OG-O 3.26Å; S47-I338 CarbonylContact C-O 3.5Å; S47-I338 WeakPolarHBondContact CA-O 3.4Å
48R97.1Very high95.7Very high118 Ų11884.9 Ų84.945%0.44540%0.398SS..EExtended strand (participates in β ladder)trans-95.4-29.8179.1-58.5-50.2176.2161.21113R46 I338 N340R46-R48 PolarHBondContact O-N 3.35Å; R46-R48 VanDerWaalsContact O-N 3.15Å; R48-I338 PolarHBondContact N-O 3.08Å; R48-N340 WeakPolarHBondContact CD-OD1 3.44Å; R48-N340 WeakPolarHBondContact CG-OD1 3.45Å; R48-N340 PolarHBondContact NE-O 2.79Å; R48-N340 PolarHBondContact NE-OD1 3.42Å; R48-N340 PolarHBondContact NH2-O 3.08Å
49R96.9Very high95.9Very high113 Ų11379.9 Ų79.943%0.42637%0.372SS..EExtended strand (participates in β ladder)trans-140147.5-179.8-55.8-67.4-176.2-92.5-0.5109.7S47 Y85 T87 R337 I338S47-R49 PolarHBondContact OG-O 3.26Å; R49-Y85 PolarHBondContact NE-O 2.92Å; R49-Y85 VanDerWaalsContact NE-O 3.12Å; R49-T87 HydrophobicContact CB-CG2 3.94Å; R49-T87 HydrophobicContact CG-CG2 4.09Å; R49-R337 WeakPolarHBondContact O-CA 3.34Å; R49-I338 HydrophobicContact CB-CB 4.1Å; R49-I338 HydrophobicContact CB-CD1 4.2Å; R49-I338 HydrophobicContact CB-CG1 4.38Å; R49-I338 PolarHBondContact N-O 3.46Å; R49-I338 PolarHBondContact O-N 2.82Å
50T97.7Very high96.1Very high30 Ų3073.6 Ų73.618%0.18435%0.35CS..EExtended strand (participates in β ladder)trans-125.8113.2170.1-51.20000107.4R52 F335 L336 R337T50-R52 HydrophobicContact CG2-CG 4.19Å; T50-F335 HydrophobicContact CG2-CB 4.32Å; T50-F335 HydrophobicContact CG2-CD1 4.1Å; T50-F335 HydrophobicContact CG2-CG 4.39Å; T50-L336 CarbonylContact C-O 3.43Å; T50-L336 WeakPolarHBondContact CA-O 3.35Å; T50-R337 HydrophobicContact CG2-CG 4.44Å
51L98.1Very high96.4Very high1 Ų171.7 Ų71.71%0.00534%0.34CS..EExtended strand (participates in β ladder)trans-83.5117.1178.3-49.5-178.8000108.2L70 W82 T87 L336 I338L51-L70 HydrophobicContact CD1-CD1 4.03Å; L51-L70 HydrophobicContact CD1-CD2 4.07Å; L51-L70 HydrophobicContact CD1-CG 4.44Å; L51-W82 HydrophobicContact CB-CD2 4.13Å; L51-W82 HydrophobicContact CB-CE3 3.89Å; L51-W82 HydrophobicContact CB-CH2 4.24Å; L51-W82 HydrophobicContact CB-CZ2 4.46Å; L51-W82 HydrophobicContact CB-CZ3 3.94Å; L51-W82 HydrophobicContact CD1-CB 4.02Å; L51-W82 HydrophobicContact CD1-CD2 4.03Å; L51-W82 HydrophobicContact CD1-CE3 4.4Å; L51-W82 HydrophobicContact CD1-CG 3.86Å; L51-W82 HydrophobicContact CD2-CE3 4.38Å; L51-W82 HydrophobicContact CG-CE3 4.45Å; L51-T87 HydrophobicContact CD2-CG2 3.81Å; L51-L336 HydrophobicContact CB-CB 4.07Å; L51-L336 HydrophobicContact CB-CD1 4.39Å; L51-L336 HydrophobicContact CD1-CB 4.06Å; L51-L336 HydrophobicContact CG-CB 4.25Å; L51-L336 PolarHBondContact N-O 3.26Å; L51-L336 PolarHBondContact O-N 2.73Å; L51-I338 HydrophobicContact CD1-CD1 4.34Å; L51-I338 HydrophobicContact CD2-CD1 4.38Å
52R97.6Very high96.8Very high157 Ų15769.4 Ų69.459%0.59232%0.318SS*.  trans-113.4131.1-177.4-60.3-172175.182.9-0.9110.3T50 W82 K89 F335T50-R52 HydrophobicContact CG2-CG 4.19Å; R52-W82 WeakPolarHBondContact O-CH2 3.45Å; R52-W82 WeakPolarHBondContact O-CZ3 3.47Å; R52-K89 WeakPolarHBondContact O-CE 3.47Å; R52-K89 PolarHBondContact O-NZ 3.45Å; R52-F335 HydrophobicContact CG-CD1 3.93Å; R52-F335 HydrophobicContact CG-CE1 3.84Å
53G96.6Very high97.1Very high35 Ų3560.7 Ų60.736%0.36129%0.286SS..  trans162.5-18.5174.500000116.2
54H98.2Very high97.4Very high11 Ų1159.8 Ų59.85%0.05128%0.28CS..  trans-73.7149.6167.5-75.4-60.3000110.8I58 S72 S74 D76H54-I58 HydrophobicContact CB-CD1 4.45Å; H54-I58 HydrophobicContact CB-CG1 4.2Å; H54-S72 PolarHBondContact NE2-OG 2.85Å; H54-S74 WeakPolarHBondContact CE1-CB 3.39Å; H54-S74 WeakPolarHBondContact ND1-CB 3.13Å; H54-D76 VanDerWaalsContact CA-OD2 3.27Å; H54-D76 WeakPolarHBondContact CA-OD2 3.46Å; H54-D76 WeakPolarHBondContact CB-OD2 3.5Å; H54-D76 IonicContact CG-OD2 2.72Å; H54-D76 IonicContact ND1-OD1 3.2Å; H54-D76 IonicContact ND1-OD2 3.61Å; H54-D76 PolarHBondContact ND1-OD2 3.37Å
55L97.6Very high97.5Very high155 Ų15555.9 Ų55.981%0.81227%0.268SS*.SBendtrans-111.2-2.4-178.9-59.6179.3000112.4D76L55-D76 HydrophobicContact CB-CB 4.23Å; L55-D76 PolarHBondContact N-OD2 3Å
56A98.2Very high97.6Very high29 Ų2957.3 Ų57.324%0.2428%0.276CS..SBendtrans-147.7-177-179.500000110.6I58 S74 Q75 D76 S334A56-I58 PolarHBondContact O-N 3.22Å; A56-S74 PolarHBondContact O-OG 3.42Å; A56-Q75 HydrophobicContact CB-CB 4.4Å; A56-D76 HydrophobicContact CB-CB 3.9Å; A56-S334 VanDerWaalsContact C-OG 3.24Å; A56-S334 WeakPolarHBondContact O-CA 3.36Å; A56-S334 VanDerWaalsContact O-CB 3.25Å; A56-S334 WeakPolarHBondContact O-CB 3.16Å; A56-S334 PolarHBondContact O-OG 3.35Å
57K98.4Very high97.6Very high77 Ų7749.8 Ų49.834%0.33525%0.249SC..  trans-56.3127.2-177.6-59.7178.4178.8-176.40111.6Y59 S74 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.34Å; K57-Y59 HydrophobicContact CB-CE2 4.04Å; K57-Y59 HydrophobicContact CD-CE2 4.5Å; K57-S74 WeakPolarHBondContact O-CA 3.19Å; K57-S74 PolarHBondContact O-OG 2.85Å; K57-Q75 PolarHBondContact O-N 2.83Å; K57-W332 HydrophobicContact CB-CB 4.22Å; K57-W332 HydrophobicContact CB-CG 3.98Å; K57-W332 HydrophobicContact CD-CB 4.26Å; K57-W332 HydrophobicContact CD-CD2 3.81Å; K57-W332 HydrophobicContact CD-CE3 4.15Å; K57-W332 HydrophobicContact CD-CG 3.89Å; K57-W332 HydrophobicContact CG-CB 3.9Å; K57-W332 HydrophobicContact CG-CD2 4.38Å; K57-W332 HydrophobicContact CG-CG 3.91Å
58I98.7Very high97.6Very high0 Ų052.9 Ų52.90%026%0.255CS..EExtended strand (participates in β ladder)trans-81.3136.2170-63.7157.6000108.1H54 A56 A73 S316 S331 S334 F335 L336H54-I58 HydrophobicContact CB-CD1 4.45Å; H54-I58 HydrophobicContact CB-CG1 4.2Å; A56-I58 PolarHBondContact O-N 3.22Å; I58-A73 WeakPolarHBondContact CA-O 3.37Å; I58-S316 VanDerWaalsContact O-CB 3.3Å; I58-S316 WeakPolarHBondContact O-CB 3.22Å; I58-S316 PolarHBondContact O-OG 3.39Å; I58-S331 WeakPolarHBondContact CB-O 3.46Å; I58-S331 PolarHBondContact N-O 3.49Å; I58-S334 VanDerWaalsContact CD1-C 3.43Å; I58-F335 WeakPolarHBondContact CD1-O 3.47Å; I58-L336 HydrophobicContact CD1-CD1 3.48Å; I58-L336 VanDerWaalsContact CD1-CD1 3.48Å; I58-L336 HydrophobicContact CD1-CG 3.85Å; I58-L336 HydrophobicContact CG1-CD1 4.47Å
59Y98.5Very high97.7Very high61 Ų6148.8 Ų48.824%0.23924%0.241CC..EExtended strand (participates in β ladder)trans-109.8-38.2178.6-94.3-108.5000112.8K57 A73 Q75 W332K57-Y59 HydrophobicContact CB-CD2 4.34Å; K57-Y59 HydrophobicContact CB-CE2 4.04Å; K57-Y59 HydrophobicContact CD-CE2 4.5Å; Y59-A73 PolarHBondContact N-O 2.86Å; Y59-Q75 HydrophobicContact CD2-CG 3.81Å; Y59-Q75 HydrophobicContact CE2-CG 3.71Å; Y59-Q75 PolarHBondContact OH-NE2 2.95Å; Y59-Q75 VanDerWaalsContact OH-NE2 3.13Å; Y59-W332 HydrophobicContact CE2-CZ2 4.5Å; Y59-W332 AromaticContact CE2-NE1 3.73Å
60A98.5Very high97.7Very high11 Ų1143.4 Ų43.49%0.09122%0.221CC..EExtended strand (participates in β ladder)trans-140.1152.3-176.800000111.4S72 A73 C103A60-S72 WeakPolarHBondContact O-CA 3.29Å; A60-A73 HydrophobicContact CB-CB 4.48Å; A60-A73 PolarHBondContact O-N 2.72Å; A60-C103 VanDerWaalsContact C-SG 3.58Å
61M98.5Very high97.8Very high9 Ų942 Ų424%0.04421%0.212CC..EExtended strand (participates in β ladder)trans-143.5152.41677279.350.800109.2W63 L70 V71 C317 C328 L336M61-W63 HydrophobicContact CE-CD2 4.43Å; M61-W63 HydrophobicContact CE-CG 4.27Å; M61-L70 HydrophobicContact CE-CB 4.05Å; M61-L70 HydrophobicContact CE-CD1 3.87Å; M61-L70 HydrophobicContact CE-CD2 4.42Å; M61-L70 HydrophobicContact CE-CG 4.33Å; M61-V71 CarbonylContact C-O 3.51Å; M61-V71 WeakPolarHBondContact CA-O 3.43Å; M61-C317 HydrophobicContact CG-CB 4.14Å; M61-C317 VanDerWaalsContact CG-SG 3.51Å; M61-C328 HydrophobicContact CE-CB 3.54Å; M61-C328 HydrophobicContact SD-CB 4.26Å; M61-L336 HydrophobicContact CB-CD2 3.86Å; M61-L336 HydrophobicContact CG-CD2 4.29Å
62H98.7Very high97.8Very high49 Ų4941.9 Ų41.923%0.22721%0.212CC..EExtended strand (participates in β ladder)trans-145.8128.8174-166.3-155.1000109.7L70 V71 Y105H62-L70 WeakPolarHBondContact O-CA 3.49Å; H62-V71 HydrophobicContact CB-CG1 4.06Å; H62-V71 PolarHBondContact N-O 2.87Å; H62-V71 PolarHBondContact O-N 3.38Å; H62-Y105 PolarHBondContact ND1-N 3.47Å
63W98.3Very high97.9Very high10 Ų1034.4 Ų34.44%0.03818%0.184CC..EExtended strand (participates in β ladder)trans-67.8148.1171.2-75106000110.7M61 L70 G319 A326 C328 I338M61-W63 HydrophobicContact CE-CD2 4.43Å; M61-W63 HydrophobicContact CE-CG 4.27Å; W63-L70 HydrophobicContact CD2-CB 4.08Å; W63-L70 HydrophobicContact CD2-CD2 4.22Å; W63-L70 HydrophobicContact CE3-CB 3.78Å; W63-L70 HydrophobicContact CE3-CD2 3.81Å; W63-L70 HydrophobicContact CE3-CG 4.44Å; W63-L70 HydrophobicContact CH2-CD2 3.53Å; W63-L70 HydrophobicContact CZ2-CD2 3.98Å; W63-L70 HydrophobicContact CZ3-CB 4.25Å; W63-L70 HydrophobicContact CZ3-CD2 3.44Å; W63-L70 VanDerWaalsContact CZ3-CD2 3.44Å; W63-L70 HydrophobicContact CZ3-CG 4.44Å; W63-G319 PolarHBondContact NE1-O 2.99Å; W63-A326 HydrophobicContact CZ2-CB 4.39Å; W63-C328 HydrophobicContact CZ2-CB 3.55Å; W63-I338 HydrophobicContact CH2-CD1 4.06Å; W63-I338 HydrophobicContact CH2-CG1 4.44Å
64C97.5Very high97.9Very high3 Ų332.8 Ų32.82%0.0217%0.166CC..  trans-80.2153.5163.5-174.70000109.2D66 S67 N69 Y105C64-D66 WeakPolarHBondContact CB-OD1 3.41Å; C64-D66 PolarHBondContact O-N 3.23Å; C64-S67 PolarHBondContact O-N 3.25Å; C64-N69 HydrophobicContact CB-CB 3.94Å; C64-N69 WeakPolarHBondContact CB-O 3.41Å; C64-N69 PolarHBondContact N-O 2.99Å; C64-Y105 HydrophobicContact CB-CD1 4.17Å; C64-Y105 HydrophobicContact CB-CD2 3.77Å; C64-Y105 HydrophobicContact CB-CE1 4.31Å; C64-Y105 HydrophobicContact CB-CE2 3.84Å; C64-Y105 HydrophobicContact CB-CG 3.92Å
65S95.8Very high97.9Very high55 Ų5534.1 Ų34.139%0.38517%0.173SC..THydrogen-bonded Turntrans-59.1-19.4176.957.30000113.5S67 P107S65-S67 PolarHBondContact O-N 2.97Å; S65-P107 PolarHBondContact OG-O 2.91Å
66D96.2Very high97.9Very high73 Ų7328.6 Ų28.639%0.3914%0.144SC..THydrogen-bonded Turntrans-72.6-3.9174.469.414.1000114.3C64 R68 N69C64-D66 WeakPolarHBondContact CB-OD1 3.41Å; C64-D66 PolarHBondContact O-N 3.23Å; D66-R68 PolarHBondContact O-N 3.4Å; D66-R68 PolarHBondContact OD1-N 3.03Å; D66-N69 PolarHBondContact OD1-N 2.93Å; D66-N69 PolarHBondContact OD2-ND2 2.82Å
67S96.7Very high97.8Very high9 Ų927.7 Ų27.76%0.06314%0.137CC..SBendtrans57.318.4-178.7-59.20000114.7C64 S65 E322 D323C64-S67 PolarHBondContact O-N 3.25Å; S65-S67 PolarHBondContact O-N 2.97Å; S67-E322 WeakPolarHBondContact OG-CB 3.34Å; S67-E322 PolarHBondContact OG-N 2.9Å; S67-D323 WeakPolarHBondContact CB-OD2 3.48Å; S67-D323 PolarHBondContact OG-N 3.26Å
68R96.6Very high97.8Very high105 Ų10528 Ų2840%0.39614%0.139SC..SBendtrans-125.9-52.8-177.8176.5178.9176.5-177.6-3.3111.2D66 D83 G84 Y85D66-R68 PolarHBondContact O-N 3.4Å; D66-R68 PolarHBondContact OD1-N 3.03Å; R68-D83 WeakPolarHBondContact CG-OD1 3.49Å; R68-D83 IonicContact CZ-OD1 3.35Å; R68-D83 IonicContact CZ-OD2 3.66Å; R68-D83 VanDerWaalsContact NE-CG 3.32Å; R68-D83 IonicContact NE-OD1 2.93Å; R68-D83 PolarHBondContact NE-OD1 3.36Å; R68-D83 IonicContact NE-OD2 3Å; R68-D83 PolarHBondContact NE-OD2 2.6Å; R68-D83 IonicContact NH2-OD1 3.44Å; R68-D83 IonicContact NH2-OD2 3.54Å; R68-D83 PolarHBondContact NH2-OD2 3.4Å; R68-G84 WeakPolarHBondContact O-CA 3.33Å; R68-G84 PolarHBondContact O-N 3.39Å; R68-Y85 HydrophobicContact CB-CE1 4.49Å; R68-Y85 HydrophobicContact CG-CD1 4.2Å; R68-Y85 HydrophobicContact CG-CD2 4.5Å; R68-Y85 HydrophobicContact CG-CE1 4.48Å; R68-Y85 HydrophobicContact CG-CG 4.21Å
69N97.6Very high97.7Very high31 Ų3128 Ų2817%0.16614%0.139CC..EExtended strand (participates in β ladder)trans-83.4148.6179.7-66-48.1000110C64 D66 W82 Y105C64-N69 HydrophobicContact CB-CB 3.94Å; C64-N69 WeakPolarHBondContact CB-O 3.41Å; C64-N69 PolarHBondContact N-O 2.99Å; D66-N69 PolarHBondContact OD1-N 2.93Å; D66-N69 PolarHBondContact OD2-ND2 2.82Å; N69-W82 VanDerWaalsContact CA-O 3.23Å; N69-W82 WeakPolarHBondContact CA-O 3.39Å; N69-W82 PolarHBondContact OD1-O 3.08Å; N69-Y105 HydrophobicContact CB-CE2 4.17Å
70L98.3Very high97.7Very high0 Ų025.3 Ų25.30%013%0.129CC..EExtended strand (participates in β ladder)trans-147.315117365.7101.4000110.1L51 M61 H62 W63 V81 W82 L336 I338L51-L70 HydrophobicContact CD1-CD1 4.03Å; L51-L70 HydrophobicContact CD1-CD2 4.07Å; L51-L70 HydrophobicContact CD1-CG 4.44Å; M61-L70 HydrophobicContact CE-CB 4.05Å; M61-L70 HydrophobicContact CE-CD1 3.87Å; M61-L70 HydrophobicContact CE-CD2 4.42Å; M61-L70 HydrophobicContact CE-CG 4.33Å; H62-L70 WeakPolarHBondContact O-CA 3.49Å; W63-L70 HydrophobicContact CD2-CB 4.08Å; W63-L70 HydrophobicContact CD2-CD2 4.22Å; W63-L70 HydrophobicContact CE3-CB 3.78Å; W63-L70 HydrophobicContact CE3-CD2 3.81Å; W63-L70 HydrophobicContact CE3-CG 4.44Å; W63-L70 HydrophobicContact CH2-CD2 3.53Å; W63-L70 HydrophobicContact CZ2-CD2 3.98Å; W63-L70 HydrophobicContact CZ3-CB 4.25Å; W63-L70 HydrophobicContact CZ3-CD2 3.44Å; W63-L70 VanDerWaalsContact CZ3-CD2 3.44Å; W63-L70 HydrophobicContact CZ3-CG 4.44Å; L70-V81 CarbonylContact O-C 3.51Å; L70-V81 WeakPolarHBondContact O-CA 3.43Å; L70-W82 HydrophobicContact CD1-CB 4.38Å; L70-W82 HydrophobicContact CD1-CG 4.27Å; L70-W82 HydrophobicContact CG-CB 4.22Å; L70-W82 PolarHBondContact N-O 3.3Å; L70-W82 PolarHBondContact O-N 2.95Å; L70-L336 HydrophobicContact CD1-CD2 3.99Å; L70-I338 HydrophobicContact CD2-CD1 4.31Å
71V98.6Very high97.7Very high0 Ų024.8 Ų24.80%012%0.124CC..EExtended strand (participates in β ladder)trans-107.2143.1174.764.80000109.6M61 H62 L79 I80 V81 C103 Y105 V112M61-V71 CarbonylContact C-O 3.51Å; M61-V71 WeakPolarHBondContact CA-O 3.43Å; H62-V71 HydrophobicContact CB-CG1 4.06Å; H62-V71 PolarHBondContact N-O 2.87Å; H62-V71 PolarHBondContact O-N 3.38Å; V71-L79 HydrophobicContact CG2-CD1 3.49Å; V71-L79 VanDerWaalsContact CG2-CD1 3.49Å; V71-L79 HydrophobicContact CG2-CD2 4.15Å; V71-L79 HydrophobicContact CG2-CG 3.57Å; V71-I80 CarbonylContact C-O 3.59Å; V71-I80 WeakPolarHBondContact CA-O 3.46Å; V71-V81 HydrophobicContact CB-CG2 4.4Å; V71-V81 HydrophobicContact CG2-CG2 4.16Å; V71-C103 HydrophobicContact CG1-CB 4.34Å; V71-Y105 HydrophobicContact CB-CD2 4.01Å; V71-Y105 HydrophobicContact CG1-CD2 4.01Å; V71-Y105 HydrophobicContact CG1-CG 4.46Å; V71-V112 HydrophobicContact CB-CG1 4.2Å; V71-V112 HydrophobicContact CG1-CG1 4.41Å; V71-V112 HydrophobicContact CG2-CB 4.42Å; V71-V112 HydrophobicContact CG2-CG1 4.17Å
72S98.8Very high97.7Very high0 Ų024.4 Ų24.40%012%0.122CC..EExtended strand (participates in β ladder)trans-133.4144.6172.164.70000111.9H54 A60 L79 I80 W82H54-S72 PolarHBondContact NE2-OG 2.85Å; A60-S72 WeakPolarHBondContact O-CA 3.29Å; S72-L79 WeakPolarHBondContact O-CA 3.44Å; S72-I80 PolarHBondContact N-O 3.45Å; S72-I80 PolarHBondContact O-N 3.44Å; S72-W82 PolarHBondContact OG-NE1 3.04Å
73A98.6Very high97.6Very high0 Ų022.7 Ų22.70%012%0.115CC..EExtended strand (participates in β ladder)trans-119.8134.2-178.600000111.1I58 Y59 A60 L79 V100 C103I58-A73 WeakPolarHBondContact CA-O 3.37Å; Y59-A73 PolarHBondContact N-O 2.86Å; A60-A73 HydrophobicContact CB-CB 4.48Å; A60-A73 PolarHBondContact O-N 2.72Å; A73-L79 HydrophobicContact CB-CD1 3.75Å; A73-V100 HydrophobicContact CB-CB 4.38Å; A73-V100 HydrophobicContact CB-CG1 3.73Å; A73-V100 HydrophobicContact CB-CG2 3.71Å; A73-C103 HydrophobicContact CB-CB 3.88Å
74S98.5Very high97.5Very high0 Ų022.4 Ų22.40%012%0.115CC..EExtended strand (participates in β ladder)trans-135.2154-174.9169.60000112.2H54 A56 K57 D76 G77 K78 V100H54-S74 WeakPolarHBondContact CE1-CB 3.39Å; H54-S74 WeakPolarHBondContact ND1-CB 3.13Å; A56-S74 PolarHBondContact O-OG 3.42Å; K57-S74 WeakPolarHBondContact O-CA 3.19Å; K57-S74 PolarHBondContact O-OG 2.85Å; S74-D76 VanDerWaalsContact CB-OD1 3.25Å; S74-D76 WeakPolarHBondContact CB-OD1 3.34Å; S74-D76 PolarHBondContact O-N 2.97Å; S74-D76 VanDerWaalsContact O-N 3.12Å; S74-D76 PolarHBondContact OG-N 3.41Å; S74-D76 PolarHBondContact OG-OD1 2.87Å; S74-D76 PolarHBondContact OG-OD2 3.33Å; S74-G77 PolarHBondContact O-N 2.89Å; S74-G77 VanDerWaalsContact O-N 3.12Å; S74-K78 PolarHBondContact N-O 2.86Å; S74-V100 WeakPolarHBondContact O-CG1 3.39Å
75Q97.5Very high97.3Very high39 Ų3928.7 Ų28.718%0.18214%0.139CC..THydrogen-bonded Turntrans-69.90.3176.2-74-173.9-19.200114.9A56 K57 Y59 G77 S98A56-Q75 HydrophobicContact CB-CB 4.4Å; K57-Q75 PolarHBondContact O-N 2.83Å; Y59-Q75 HydrophobicContact CD2-CG 3.81Å; Y59-Q75 HydrophobicContact CE2-CG 3.71Å; Y59-Q75 PolarHBondContact OH-NE2 2.95Å; Y59-Q75 VanDerWaalsContact OH-NE2 3.13Å; Q75-G77 PolarHBondContact O-N 3.24Å; Q75-S98 VanDerWaalsContact CA-O 3.26Å; Q75-S98 WeakPolarHBondContact CA-O 3.5Å
76D97.1Very high97.3Very high40 Ų4028.9 Ų28.921%0.21414%0.138CC..THydrogen-bonded Turntrans-75.71.3166.259.222.5000112.8H54 L55 A56 S74 K78H54-D76 VanDerWaalsContact CA-OD2 3.27Å; H54-D76 WeakPolarHBondContact CA-OD2 3.46Å; H54-D76 WeakPolarHBondContact CB-OD2 3.5Å; H54-D76 IonicContact CG-OD2 2.72Å; H54-D76 IonicContact ND1-OD1 3.2Å; H54-D76 IonicContact ND1-OD2 3.61Å; H54-D76 PolarHBondContact ND1-OD2 3.37Å; L55-D76 HydrophobicContact CB-CB 4.23Å; L55-D76 PolarHBondContact N-OD2 3Å; A56-D76 HydrophobicContact CB-CB 3.9Å; S74-D76 VanDerWaalsContact CB-OD1 3.25Å; S74-D76 WeakPolarHBondContact CB-OD1 3.34Å; S74-D76 PolarHBondContact O-N 2.97Å; S74-D76 VanDerWaalsContact O-N 3.12Å; S74-D76 PolarHBondContact OG-N 3.41Å; S74-D76 PolarHBondContact OG-OD1 2.87Å; S74-D76 PolarHBondContact OG-OD2 3.33Å; D76-K78 WeakPolarHBondContact OD1-CB 3.47Å; D76-K78 WeakPolarHBondContact OD1-CG 3.37Å; D76-K78 PolarHBondContact OD1-N 2.98Å
77G96.8Very high97.3Very high9 Ų927.9 Ų27.99%0.09313%0.134CC..THydrogen-bonded Turntrans73.328.7-177.300000112.9S74 Q75 L95S74-G77 PolarHBondContact O-N 2.89Å; S74-G77 VanDerWaalsContact O-N 3.12Å; Q75-G77 PolarHBondContact O-N 3.24Å; G77-L95 WeakPolarHBondContact O-CB 3.18Å; G77-L95 PolarHBondContact O-N 3.19Å
78K97.5Very high97.4Very high84 Ų8432.2 Ų32.237%0.36516%0.157SC..EExtended strand (participates in β ladder)trans-117.6139.3175.2-56.1-66.1-176.31790111.8S74 D76 I80 I93S74-K78 PolarHBondContact N-O 2.86Å; D76-K78 WeakPolarHBondContact OD1-CB 3.47Å; D76-K78 WeakPolarHBondContact OD1-CG 3.37Å; D76-K78 PolarHBondContact OD1-N 2.98Å; K78-I80 HydrophobicContact CB-CG1 4.14Å; K78-I93 WeakPolarHBondContact CA-O 3.42Å
79L97.9Very high97.3Very high0 Ų032 Ų320%016%0.159CC..EExtended strand (participates in β ladder)trans-110111.6162.1-171.273.6000107.6V71 S72 A73 I93 L95 C103 V112 C114 Y124V71-L79 HydrophobicContact CG2-CD1 3.49Å; V71-L79 VanDerWaalsContact CG2-CD1 3.49Å; V71-L79 HydrophobicContact CG2-CD2 4.15Å; V71-L79 HydrophobicContact CG2-CG 3.57Å; S72-L79 WeakPolarHBondContact O-CA 3.44Å; A73-L79 HydrophobicContact CB-CD1 3.75Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.16Å; L79-I93 PolarHBondContact N-O 3.14Å; L79-I93 WeakPolarHBondContact O-CB 3.45Å; L79-I93 PolarHBondContact O-N 2.88Å; L79-L95 HydrophobicContact CB-CD1 4.37Å; L79-L95 HydrophobicContact CB-CD2 3.89Å; L79-L95 HydrophobicContact CB-CG 4.27Å; L79-C103 HydrophobicContact CD1-CB 3.56Å; L79-V112 HydrophobicContact CD2-CB 4.21Å; L79-V112 HydrophobicContact CD2-CG2 3.69Å; L79-C114 HydrophobicContact CD1-CB 4.18Å; L79-C114 HydrophobicContact CD2-CB 4.21Å; L79-Y124 HydrophobicContact CD2-CD2 4.26Å; L79-Y124 HydrophobicContact CD2-CE2 4.47Å
80I98.2Very high97.2Very high5 Ų534 Ų343%0.02617%0.172CC..EExtended strand (participates in β ladder)trans-107.7130.1-176.6-57.1178.9000109.2V71 S72 K78 W82 K89 H91 A92V71-I80 CarbonylContact C-O 3.59Å; V71-I80 WeakPolarHBondContact CA-O 3.46Å; S72-I80 PolarHBondContact N-O 3.45Å; S72-I80 PolarHBondContact O-N 3.44Å; K78-I80 HydrophobicContact CB-CG1 4.14Å; I80-W82 HydrophobicContact CB-CZ2 3.84Å; I80-W82 HydrophobicContact CD1-CH2 4.17Å; I80-W82 HydrophobicContact CD1-CZ2 3.73Å; I80-W82 HydrophobicContact CG1-CZ2 4.38Å; I80-W82 HydrophobicContact CG2-CD2 3.68Å; I80-W82 HydrophobicContact CG2-CE3 4.24Å; I80-W82 HydrophobicContact CG2-CG 4.14Å; I80-W82 HydrophobicContact CG2-CH2 4.1Å; I80-W82 HydrophobicContact CG2-CZ2 3.51Å; I80-W82 HydrophobicContact CG2-CZ3 4.44Å; I80-W82 PolarHBondContact O-NE1 3.3Å; I80-K89 HydrophobicContact CG2-CB 4.2Å; I80-K89 HydrophobicContact CG2-CD 4.2Å; I80-K89 HydrophobicContact CG2-CG 3.9Å; I80-H91 WeakPolarHBondContact CA-O 3.46Å; I80-H91 WeakPolarHBondContact CG2-O 3.06Å; I80-A92 HydrophobicContact CG1-CB 4.45Å
81V97.8Very high97Very high0 Ų036.4 Ų36.40%018%0.183CC..EExtended strand (participates in β ladder)trans-99.3125.1169.4-177.80000108.1L70 V71 K89 V90 H91 Y105 V112 L126L70-V81 CarbonylContact O-C 3.51Å; L70-V81 WeakPolarHBondContact O-CA 3.43Å; V71-V81 HydrophobicContact CB-CG2 4.4Å; V71-V81 HydrophobicContact CG2-CG2 4.16Å; V81-K89 CarbonylContact O-C 3.55Å; V81-V90 HydrophobicContact CB-CB 4.45Å; V81-V90 HydrophobicContact CG1-CB 4.19Å; V81-V90 PolarHBondContact O-N 2.69Å; V81-H91 HydrophobicContact CB-CB 4.1Å; V81-H91 HydrophobicContact CG2-CB 4.22Å; V81-H91 PolarHBondContact N-O 2.79Å; V81-H91 PolarHBondContact O-N 3.44Å; V81-Y105 HydrophobicContact CG1-CE2 3.9Å; V81-V112 HydrophobicContact CG2-CG1 4.28Å; V81-L126 HydrophobicContact CG2-CD1 4.3Å; V81-L126 HydrophobicContact CG2-CD2 4.16Å
82W98.3Very high96.9Very high1 Ų139.2 Ų39.20%0.00421%0.207CC..EExtended strand (participates in β ladder)trans-114.5149.4-175.4-49.182.9000110.9L51 R52 N69 L70 S72 I80 N88 K89 L336L51-W82 HydrophobicContact CB-CD2 4.13Å; L51-W82 HydrophobicContact CB-CE3 3.89Å; L51-W82 HydrophobicContact CB-CH2 4.24Å; L51-W82 HydrophobicContact CB-CZ2 4.46Å; L51-W82 HydrophobicContact CB-CZ3 3.94Å; L51-W82 HydrophobicContact CD1-CB 4.02Å; L51-W82 HydrophobicContact CD1-CD2 4.03Å; L51-W82 HydrophobicContact CD1-CE3 4.4Å; L51-W82 HydrophobicContact CD1-CG 3.86Å; L51-W82 HydrophobicContact CD2-CE3 4.38Å; L51-W82 HydrophobicContact CG-CE3 4.45Å; R52-W82 WeakPolarHBondContact O-CH2 3.45Å; R52-W82 WeakPolarHBondContact O-CZ3 3.47Å; N69-W82 VanDerWaalsContact CA-O 3.23Å; N69-W82 WeakPolarHBondContact CA-O 3.39Å; N69-W82 PolarHBondContact OD1-O 3.08Å; L70-W82 HydrophobicContact CD1-CB 4.38Å; L70-W82 HydrophobicContact CD1-CG 4.27Å; L70-W82 HydrophobicContact CG-CB 4.22Å; L70-W82 PolarHBondContact N-O 3.3Å; L70-W82 PolarHBondContact O-N 2.95Å; S72-W82 PolarHBondContact OG-NE1 3.04Å; I80-W82 HydrophobicContact CB-CZ2 3.84Å; I80-W82 HydrophobicContact CD1-CH2 4.17Å; I80-W82 HydrophobicContact CD1-CZ2 3.73Å; I80-W82 HydrophobicContact CG1-CZ2 4.38Å; I80-W82 HydrophobicContact CG2-CD2 3.68Å; I80-W82 HydrophobicContact CG2-CE3 4.24Å; I80-W82 HydrophobicContact CG2-CG 4.14Å; I80-W82 HydrophobicContact CG2-CH2 4.1Å; I80-W82 HydrophobicContact CG2-CZ2 3.51Å; I80-W82 HydrophobicContact CG2-CZ3 4.44Å; I80-W82 PolarHBondContact O-NE1 3.3Å; W82-N88 WeakPolarHBondContact CA-O 3.4Å; W82-K89 HydrophobicContact CE3-CG 3.76Å; W82-K89 HydrophobicContact CH2-CD 4.36Å; W82-K89 HydrophobicContact CH2-CG 4.15Å; W82-K89 HydrophobicContact CZ3-CD 4.18Å; W82-K89 HydrophobicContact CZ3-CG 3.55Å; W82-L336 HydrophobicContact CZ2-CD1 4.33Å
83D97.4Very high96.7Very high13 Ų1339.5 Ų39.57%0.0721%0.208CC..EExtended strand (participates in β ladder)trans-91108158.7175.3-0.9000108.5R68 Y85 T86 T87 N88 V90R68-D83 WeakPolarHBondContact CG-OD1 3.49Å; R68-D83 IonicContact CZ-OD1 3.35Å; R68-D83 IonicContact CZ-OD2 3.66Å; R68-D83 VanDerWaalsContact NE-CG 3.32Å; R68-D83 IonicContact NE-OD1 2.93Å; R68-D83 PolarHBondContact NE-OD1 3.36Å; R68-D83 IonicContact NE-OD2 3Å; R68-D83 PolarHBondContact NE-OD2 2.6Å; R68-D83 IonicContact NH2-OD1 3.44Å; R68-D83 IonicContact NH2-OD2 3.54Å; R68-D83 PolarHBondContact NH2-OD2 3.4Å; D83-Y85 PolarHBondContact O-N 3.4Å; D83-Y85 PolarHBondContact OD1-N 3.45Å; D83-T86 WeakPolarHBondContact CB-OG1 3.37Å; D83-T86 PolarHBondContact O-N 2.8Å; D83-T86 VanDerWaalsContact OD2-CG2 3.32Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.41Å; D83-T86 PolarHBondContact OD2-OG1 3.07Å; D83-T87 WeakPolarHBondContact O-CA 3.43Å; D83-T87 PolarHBondContact O-N 2.79Å; D83-N88 PolarHBondContact N-O 3.06Å; D83-V90 HydrophobicContact CB-CG2 4.12Å
84G95.1Very high96.6Very high4 Ų443.7 Ų43.74%0.04124%0.235CC..THydrogen-bonded Turntrans-62.3-21.8-176.400000114.2R68 I338R68-G84 WeakPolarHBondContact O-CA 3.33Å; R68-G84 PolarHBondContact O-N 3.39Å; G84-I338 WeakPolarHBondContact O-CD1 3.49Å
85Y94.2Very high96.5Very high135 Ų13544.8 Ų44.853%0.52924%0.241SC..THydrogen-bonded Turntrans-81.3-45.5-179.3-74.915.2000111.5R49 R68 D83R49-Y85 PolarHBondContact NE-O 2.92Å; R49-Y85 VanDerWaalsContact NE-O 3.12Å; R68-Y85 HydrophobicContact CB-CE1 4.49Å; R68-Y85 HydrophobicContact CG-CD1 4.2Å; R68-Y85 HydrophobicContact CG-CD2 4.5Å; R68-Y85 HydrophobicContact CG-CE1 4.48Å; R68-Y85 HydrophobicContact CG-CG 4.21Å; D83-Y85 PolarHBondContact O-N 3.4Å; D83-Y85 PolarHBondContact OD1-N 3.45Å
86T96.2Very high96.1Very high59 Ų5952.1 Ų52.136%0.36227%0.267SS..THydrogen-bonded Turntrans-96.6-12.5-173.565.30000113.5D83 N88D83-T86 WeakPolarHBondContact CB-OG1 3.37Å; D83-T86 PolarHBondContact O-N 2.8Å; D83-T86 VanDerWaalsContact OD2-CG2 3.32Å; D83-T86 WeakPolarHBondContact OD2-CG2 3.41Å; D83-T86 PolarHBondContact OD2-OG1 3.07Å; T86-N88 PolarHBondContact O-N 2.81Å; T86-N88 WeakPolarHBondContact OG1-CB 3.12Å; T86-N88 PolarHBondContact OG1-N 3.35Å; T86-N88 PolarHBondContact OG1-ND2 2.86Å
87T96.5Very high96Very high51 Ų5151.5 Ų51.531%0.31327%0.266SS..  trans65.97.3-172.773.80000115.1R49 L51 D83R49-T87 HydrophobicContact CB-CG2 3.94Å; R49-T87 HydrophobicContact CG-CG2 4.09Å; L51-T87 HydrophobicContact CD2-CG2 3.81Å; D83-T87 WeakPolarHBondContact O-CA 3.43Å; D83-T87 PolarHBondContact O-N 2.79Å
88N97.1Very high95.9Very high101 Ų10153.5 Ų53.554%0.5428%0.278SS..  trans-72146.4179.1-70-29.2000111.2W82 D83 T86W82-N88 WeakPolarHBondContact CA-O 3.4Å; D83-N88 PolarHBondContact N-O 3.06Å; T86-N88 PolarHBondContact O-N 2.81Å; T86-N88 WeakPolarHBondContact OG1-CB 3.12Å; T86-N88 PolarHBondContact OG1-N 3.35Å; T86-N88 PolarHBondContact OG1-ND2 2.86Å
89K96.4Very high95.8Very high101 Ų10156 Ų5644%0.43929%0.286SS..EExtended strand (participates in β ladder)trans-84.6113.5170.1-59.4177.3-174.768.50107.8R52 I80 V81 W82R52-K89 WeakPolarHBondContact O-CE 3.47Å; R52-K89 PolarHBondContact O-NZ 3.45Å; I80-K89 HydrophobicContact CG2-CB 4.2Å; I80-K89 HydrophobicContact CG2-CD 4.2Å; I80-K89 HydrophobicContact CG2-CG 3.9Å; V81-K89 CarbonylContact O-C 3.55Å; W82-K89 HydrophobicContact CE3-CG 3.76Å; W82-K89 HydrophobicContact CH2-CD 4.36Å; W82-K89 HydrophobicContact CH2-CG 4.15Å; W82-K89 HydrophobicContact CZ3-CD 4.18Å; W82-K89 HydrophobicContact CZ3-CG 3.55Å
90V94.6Very high95.8Very high72 Ų7256.2 Ų56.244%0.43629%0.287SS..EExtended strand (participates in β ladder)trans-74.9-45.5175.1-173.70000109.4V81 D83V81-V90 HydrophobicContact CB-CB 4.45Å; V81-V90 HydrophobicContact CG1-CB 4.19Å; V81-V90 PolarHBondContact O-N 2.69Å; D83-V90 HydrophobicContact CB-CG2 4.12Å
91H94.7Very high95.8Very high50 Ų5058.1 Ų58.123%0.23130%0.296CS..EExtended strand (participates in β ladder)trans-139.4150.1175.7-60.6-69000111.1I80 V81 I93 V133I80-H91 WeakPolarHBondContact CA-O 3.46Å; I80-H91 WeakPolarHBondContact CG2-O 3.06Å; V81-H91 HydrophobicContact CB-CB 4.1Å; V81-H91 HydrophobicContact CG2-CB 4.22Å; V81-H91 PolarHBondContact N-O 2.79Å; V81-H91 PolarHBondContact O-N 3.44Å; H91-I93 HydrophobicContact CB-CG1 4.43Å; H91-V133 HydrophobicContact CB-CG2 4.37Å; H91-V133 WeakPolarHBondContact ND1-CG2 3.21Å
92A95.3Very high95.8Very high60 Ų6058.3 Ų58.350%0.49630%0.297SS..EExtended strand (participates in β ladder)trans-133.198.2170.300000108.8I80I80-A92 HydrophobicContact CG1-CB 4.45Å
93I95.9Very high95.8Very high6 Ų658.2 Ų58.23%0.03130%0.297CS..EExtended strand (participates in β ladder)trans-93.5119.7-171.8-56.1162.5000108.3K78 L79 H91 V112 Y124 L126 V133K78-I93 WeakPolarHBondContact CA-O 3.42Å; L79-I93 HydrophobicContact CB-CB 4.22Å; L79-I93 HydrophobicContact CD2-CD1 4.16Å; L79-I93 PolarHBondContact N-O 3.14Å; L79-I93 WeakPolarHBondContact O-CB 3.45Å; L79-I93 PolarHBondContact O-N 2.88Å; H91-I93 HydrophobicContact CB-CG1 4.43Å; I93-V112 HydrophobicContact CD1-CG2 3.8Å; I93-Y124 HydrophobicContact CD1-CG 4.37Å; I93-Y124 HydrophobicContact CG2-CD1 3.6Å; I93-Y124 HydrophobicContact CG2-CE1 3.46Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.46Å; I93-Y124 HydrophobicContact CG2-CG 4.25Å; I93-L126 HydrophobicContact CD1-CD2 4.1Å; I93-V133 HydrophobicContact CD1-CB 4.47Å; I93-V133 HydrophobicContact CD1-CG1 3.63Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.74Å
94P95.8Very high95.8Very high87 Ų8757.6 Ų57.657%0.56529%0.294SS*.EExtended strand (participates in β ladder)trans-73129.2170.329.9-31.6000110.4
95L95.6Very high96Very high24 Ų2458.1 Ų58.113%0.12630%0.295CS..PPolyproline II helixtrans-89.2151.8175.8-57.4-177.9000110.4G77 L79 S97 V100 C114 Y124G77-L95 WeakPolarHBondContact O-CB 3.18Å; G77-L95 PolarHBondContact O-N 3.19Å; L79-L95 HydrophobicContact CB-CD1 4.37Å; L79-L95 HydrophobicContact CB-CD2 3.89Å; L79-L95 HydrophobicContact CB-CG 4.27Å; L95-S97 VanDerWaalsContact CB-O 3.31Å; L95-S97 WeakPolarHBondContact CB-O 3.5Å; L95-V100 HydrophobicContact CD1-CB 3.89Å; L95-V100 HydrophobicContact CD1-CG1 4.16Å; L95-V100 HydrophobicContact CD1-CG2 4.02Å; L95-C114 WeakPolarHBondContact CD2-SG 3.43Å; L95-Y124 HydrophobicContact CD2-CE2 4.13Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.14Å
96R90.7Very high96.2Very high193 Ų19351.8 Ų51.873%0.72827%0.27SS*.SBendtrans-72.6-43.2172.6-72.4-175.2-178.2164.310111.4E138R96-E138 IonicContact CZ-OE1 3.07Å; R96-E138 IonicContact NE-OE1 2.86Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 2.76Å; R96-E138 PolarHBondContact NH1-OE1 2.85Å; R96-E138 IonicContact NH1-OE2 3.05Å; R96-E138 PolarHBondContact NH1-OE2 2.86Å; R96-E138 IonicContact NH2-OE1 3.46Å; R96-E138 PolarHBondContact NH2-OE1 2.95Å
97S93.4Very high96.1Very high27 Ų2752 Ų5219%0.18927%0.273CS..  trans-98.4132.1173.8-176.60000110L95 W99 D118L95-S97 VanDerWaalsContact CB-O 3.31Å; L95-S97 WeakPolarHBondContact CB-O 3.5Å; S97-W99 VanDerWaalsContact C-N 3.33Å; S97-W99 PolarHBondContact OG-N 2.89Å; S97-D118 VanDerWaalsContact CB-OD2 3.28Å; S97-D118 WeakPolarHBondContact CB-OD2 3.47Å
98S94.5Very high96.1Very high51 Ų5152.1 Ų52.136%0.35728%0.275SS..SBendtrans-75.1-25173.255.90000112.2Q75 V100Q75-S98 VanDerWaalsContact CA-O 3.26Å; Q75-S98 WeakPolarHBondContact CA-O 3.5Å; S98-V100 PolarHBondContact O-N 3.12Å
99W96Very high96Very high136 Ų13648.1 Ų48.152%0.51526%0.258SS..  trans-85.659.5-172.8-63.5100.3000112.4S97 G116 L117S97-W99 VanDerWaalsContact C-N 3.33Å; S97-W99 PolarHBondContact OG-N 2.89Å; W99-G116 WeakPolarHBondContact O-CA 3.45Å; W99-L117 HydrophobicContact CB-CB 3.8Å; W99-L117 HydrophobicContact CB-CD1 3.64Å; W99-L117 HydrophobicContact CB-CG 3.72Å; W99-L117 HydrophobicContact CD2-CD1 3.91Å; W99-L117 HydrophobicContact CE3-CD1 4.07Å; W99-L117 HydrophobicContact CG-CD1 3.75Å; W99-L117 HydrophobicContact CG-CG 4.37Å; W99-L117 PolarHBondContact O-N 2.92Å
100V97.4Very high95.9Very high4 Ų445 Ų452%0.02425%0.246CC..EExtended strand (participates in β ladder)trans-77137.8176.169.30000110.8A73 S74 L95 S98 T102 C114 G115A73-V100 HydrophobicContact CB-CB 4.38Å; A73-V100 HydrophobicContact CB-CG1 3.73Å; A73-V100 HydrophobicContact CB-CG2 3.71Å; S74-V100 WeakPolarHBondContact O-CG1 3.39Å; L95-V100 HydrophobicContact CD1-CB 3.89Å; L95-V100 HydrophobicContact CD1-CG1 4.16Å; L95-V100 HydrophobicContact CD1-CG2 4.02Å; S98-V100 PolarHBondContact O-N 3.12Å; V100-T102 WeakPolarHBondContact CG2-O 3.22Å; V100-C114 HydrophobicContact CG2-CB 3.89Å; V100-G115 WeakPolarHBondContact CG2-O 3.46Å
101M98Very high96Very high45 Ų4544.2 Ų44.222%0.22224%0.236CC..EExtended strand (participates in β ladder)trans-118.5-28.4178.4-65.518069.400112G115 L117 Y145 L146M101-G115 PolarHBondContact N-O 2.72Å; M101-L117 HydrophobicContact SD-CD2 3.95Å; M101-Y145 HydrophobicContact CE-CD2 3.7Å; M101-Y145 HydrophobicContact CE-CE2 3.75Å; M101-Y145 HydrophobicContact SD-CD2 3.57Å; M101-Y145 VanDerWaalsContact SD-CD2 3.57Å; M101-Y145 HydrophobicContact SD-CE2 4.24Å; M101-Y145 HydrophobicContact SD-CG 4.07Å; M101-L146 WeakPolarHBondContact CB-O 3.14Å
102T98.4Very high96.2Very high4 Ų441.9 Ų41.93%0.02523%0.225CC..EExtended strand (participates in β ladder)trans-132153.4-178.5-178.60000112.6V100 C114 G115 L146 S147 C148 C149V100-T102 WeakPolarHBondContact CG2-O 3.22Å; T102-C114 VanDerWaalsContact O-CA 3.23Å; T102-C114 WeakPolarHBondContact O-CA 3.36Å; T102-C114 WeakPolarHBondContact O-CB 3.36Å; T102-G115 PolarHBondContact N-O 2.84Å; T102-G115 VanDerWaalsContact N-O 3.1Å; T102-G115 PolarHBondContact O-N 3Å; T102-L146 HydrophobicContact CG2-CD2 3.7Å; T102-L146 HydrophobicContact CG2-CG 4.1Å; T102-S147 WeakPolarHBondContact CB-O 3.39Å; T102-C148 WeakPolarHBondContact OG1-CA 3.25Å; T102-C149 HydrophobicContact CG2-CB 4.37Å; T102-C149 PolarHBondContact OG1-N 3.49Å; T102-C149 VanDerWaalsContact OG1-N 3.16Å; T102-C149 PolarHBondContact OG1-SG 2.61Å
103C98.4Very high96.3Very high0 Ų039 Ų390%020%0.201CC..EExtended strand (participates in β ladder)trans-142.6156.9160.260.60000111.6A60 V71 A73 L79 A113 C114 R150A60-C103 VanDerWaalsContact C-SG 3.58Å; V71-C103 HydrophobicContact CG1-CB 4.34Å; A73-C103 HydrophobicContact CB-CB 3.88Å; L79-C103 HydrophobicContact CD1-CB 3.56Å; C103-A113 CarbonylContact C-O 3.56Å; C103-A113 WeakPolarHBondContact CA-O 3.45Å; C103-A113 WeakPolarHBondContact CB-O 3.49Å; C103-C114 HydrophobicContact CB-CB 4.45Å; C103-R150 PolarHBondContact O-NH1 3.38Å
104A98.6Very high96.4Very high0 Ų039 Ų390%020%0.201CC..EExtended strand (participates in β ladder)trans-140.8139.4174.100000111.3V112 A113 C149 F151A104-V112 CarbonylContact O-C 3.55Å; A104-V112 WeakPolarHBondContact O-CA 3.45Å; A104-A113 HydrophobicContact CB-CB 4.48Å; A104-A113 PolarHBondContact N-O 2.8Å; A104-A113 PolarHBondContact O-N 3.16Å; A104-C149 WeakPolarHBondContact CB-O 3.29Å; A104-F151 HydrophobicContact CB-CD2 3.85Å; A104-F151 HydrophobicContact CB-CE2 4Å
105Y98.2Very high96.5Very high15 Ų1535 Ų356%0.05918%0.176CC..EExtended strand (participates in β ladder)trans-89.6136.1162.3-138.5-54.2000110.2H62 C64 N69 V71 V81 V112 L126H62-Y105 PolarHBondContact ND1-N 3.47Å; C64-Y105 HydrophobicContact CB-CD1 4.17Å; C64-Y105 HydrophobicContact CB-CD2 3.77Å; C64-Y105 HydrophobicContact CB-CE1 4.31Å; C64-Y105 HydrophobicContact CB-CE2 3.84Å; C64-Y105 HydrophobicContact CB-CG 3.92Å; N69-Y105 HydrophobicContact CB-CE2 4.17Å; V71-Y105 HydrophobicContact CB-CD2 4.01Å; V71-Y105 HydrophobicContact CG1-CD2 4.01Å; V71-Y105 HydrophobicContact CG1-CG 4.46Å; V81-Y105 HydrophobicContact CG1-CE2 3.9Å; Y105-V112 HydrophobicContact CD1-CG1 4.13Å; Y105-V112 HydrophobicContact CD2-CG1 4.12Å; Y105-V112 HydrophobicContact CE1-CG1 4.19Å; Y105-V112 HydrophobicContact CE2-CG1 4.26Å; Y105-V112 HydrophobicContact CG-CG1 4.07Å; Y105-L126 HydrophobicContact CE1-CD1 3.82Å; Y105-L126 WeakPolarHBondContact OH-CD1 3.36Å
106S97.5Very high96.6Very high1 Ų133.8 Ų33.81%0.00717%0.17CC..  trans-72.4146.3171.678.40000111.8S108 G109 N110 Y111 D154S106-S108 PolarHBondContact O-N 3.45Å; S106-S108 VanDerWaalsContact O-N 3.11Å; S106-S108 PolarHBondContact OG-OG 3.07Å; S106-G109 PolarHBondContact O-N 3.46Å; S106-N110 PolarHBondContact OG-N 3.2Å; S106-Y111 PolarHBondContact N-O 3.48Å; S106-Y111 PolarHBondContact OG-N 3.39Å; S106-Y111 PolarHBondContact OG-O 3.46Å; S106-D154 PolarHBondContact OG-OD1 3.19Å
107P96.1Very high96.9Very high65 Ų6528.9 Ų28.942%0.42216%0.157SC..THydrogen-bonded Turntrans-59.1-25.5-179.6-26.734000114.6S65 G109S65-P107 PolarHBondContact OG-O 2.91Å; P107-G109 VanDerWaalsContact C-N 3.29Å
108S95.9Very high97Very high52 Ų5230.1 Ų30.136%0.36416%0.162SC..THydrogen-bonded Turntrans-77.2-14.4177.568.30000113.9S106 N110 D154S106-S108 PolarHBondContact O-N 3.45Å; S106-S108 VanDerWaalsContact O-N 3.11Å; S106-S108 PolarHBondContact OG-OG 3.07Å; S108-N110 VanDerWaalsContact C-N 3.25Å; S108-N110 WeakPolarHBondContact CB-ND2 3.49Å; S108-N110 PolarHBondContact O-N 3.32Å; S108-N110 WeakPolarHBondContact OG-CB 3.26Å; S108-N110 PolarHBondContact OG-N 2.97Å; S108-N110 VanDerWaalsContact OG-N 3.09Å; S108-N110 PolarHBondContact OG-ND2 3.41Å; S108-N110 VanDerWaalsContact OG-ND2 3.16Å; S108-D154 VanDerWaalsContact CB-OD1 3.3Å; S108-D154 WeakPolarHBondContact CB-OD1 3.48Å; S108-D154 VanDerWaalsContact CB-OD2 3.26Å; S108-D154 WeakPolarHBondContact CB-OD2 3.14Å; S108-D154 PolarHBondContact OG-OD1 2.91Å; S108-D154 PolarHBondContact OG-OD2 2.87Å
109G94.7Very high97.1Very high17 Ų1729.8 Ų29.818%0.17516%0.156CC..SBendtrans78.12.4-171.200000114.6S106 P107S106-G109 PolarHBondContact O-N 3.46Å; P107-G109 VanDerWaalsContact C-N 3.29Å
110N94.2Very high97.2Very high37 Ų3725.5 Ų25.520%0.19814%0.143CC..SBendtrans-87.2-28.8-172.7-63.3-34.1000113.8S106 S108 L126 K127 D154S106-N110 PolarHBondContact OG-N 3.2Å; S108-N110 VanDerWaalsContact C-N 3.25Å; S108-N110 WeakPolarHBondContact CB-ND2 3.49Å; S108-N110 PolarHBondContact O-N 3.32Å; S108-N110 WeakPolarHBondContact OG-CB 3.26Å; S108-N110 PolarHBondContact OG-N 2.97Å; S108-N110 VanDerWaalsContact OG-N 3.09Å; S108-N110 PolarHBondContact OG-ND2 3.41Å; S108-N110 VanDerWaalsContact OG-ND2 3.16Å; N110-L126 PolarHBondContact O-N 3.22Å; N110-K127 VanDerWaalsContact OD1-CD 3.29Å; N110-K127 WeakPolarHBondContact OD1-CD 3.25Å; N110-K127 VanDerWaalsContact OD1-CE 3.25Å; N110-K127 WeakPolarHBondContact OD1-CE 3.09Å; N110-K127 PolarHBondContact OD1-NZ 3.05Å; N110-D154 PolarHBondContact ND2-OD2 3.47Å
111Y96.8Very high97.2Very high55 Ų5525.4 Ų25.422%0.21614%0.142CC..EExtended strand (participates in β ladder)trans-128.1152.4-172.8-60.3-86.9000111.9S106 I123 Y124 D154S106-Y111 PolarHBondContact N-O 3.48Å; S106-Y111 PolarHBondContact OG-N 3.39Å; S106-Y111 PolarHBondContact OG-O 3.46Å; Y111-I123 HydrophobicContact CD1-CG2 3.86Å; Y111-I123 HydrophobicContact CG-CG2 4.36Å; Y111-Y124 VanDerWaalsContact CA-O 3.25Å; Y111-Y124 WeakPolarHBondContact CA-O 3.15Å; Y111-D154 HydrophobicContact CD2-CB 4.12Å; Y111-D154 HydrophobicContact CE2-CB 3.88Å
112V98Very high97.2Very high0 Ų023.7 Ų23.70%014%0.135CC..EExtended strand (participates in β ladder)trans-128.1146.2163.5-66.10000109.3V71 L79 V81 I93 A104 Y105 Y124 L126V71-V112 HydrophobicContact CB-CG1 4.2Å; V71-V112 HydrophobicContact CG1-CG1 4.41Å; V71-V112 HydrophobicContact CG2-CB 4.42Å; V71-V112 HydrophobicContact CG2-CG1 4.17Å; L79-V112 HydrophobicContact CD2-CB 4.21Å; L79-V112 HydrophobicContact CD2-CG2 3.69Å; V81-V112 HydrophobicContact CG2-CG1 4.28Å; I93-V112 HydrophobicContact CD1-CG2 3.8Å; A104-V112 CarbonylContact O-C 3.55Å; A104-V112 WeakPolarHBondContact O-CA 3.45Å; Y105-V112 HydrophobicContact CD1-CG1 4.13Å; Y105-V112 HydrophobicContact CD2-CG1 4.12Å; Y105-V112 HydrophobicContact CE1-CG1 4.19Å; Y105-V112 HydrophobicContact CE2-CG1 4.26Å; Y105-V112 HydrophobicContact CG-CG1 4.07Å; V112-Y124 HydrophobicContact CG2-CD2 4.45Å; V112-Y124 PolarHBondContact N-O 3.29Å; V112-Y124 PolarHBondContact O-N 3.34Å; V112-L126 HydrophobicContact CG1-CD1 3.84Å; V112-L126 HydrophobicContact CG1-CD2 4.4Å; V112-L126 HydrophobicContact CG1-CG 4.29Å; V112-L126 HydrophobicContact CG2-CD2 3.86Å; V112-L126 HydrophobicContact CG2-CG 4.35Å
113A98.2Very high97.1Very high0 Ų023.5 Ų23.50%013%0.133CC..EExtended strand (participates in β ladder)trans-120.2155.3175.400000110.8C103 A104 S122 I123 F151 I157C103-A113 CarbonylContact C-O 3.56Å; C103-A113 WeakPolarHBondContact CA-O 3.45Å; C103-A113 WeakPolarHBondContact CB-O 3.49Å; A104-A113 HydrophobicContact CB-CB 4.48Å; A104-A113 PolarHBondContact N-O 2.8Å; A104-A113 PolarHBondContact O-N 3.16Å; A113-S122 CarbonylContact C-O 3.6Å; A113-S122 WeakPolarHBondContact CA-O 3.26Å; A113-I123 HydrophobicContact CB-CG1 4.2Å; A113-F151 HydrophobicContact CB-CE2 3.56Å; A113-F151 HydrophobicContact CB-CZ 3.57Å; A113-I157 HydrophobicContact CB-CD1 3.63Å
114C98.1Very high97Very high5 Ų523.9 Ų23.93%0.03414%0.135CC..EExtended strand (participates in β ladder)trans-151.716616870.30000111.6L79 L95 V100 T102 C103 S122L79-C114 HydrophobicContact CD1-CB 4.18Å; L79-C114 HydrophobicContact CD2-CB 4.21Å; L95-C114 WeakPolarHBondContact CD2-SG 3.43Å; V100-C114 HydrophobicContact CG2-CB 3.89Å; T102-C114 VanDerWaalsContact O-CA 3.23Å; T102-C114 WeakPolarHBondContact O-CA 3.36Å; T102-C114 WeakPolarHBondContact O-CB 3.36Å; C103-C114 HydrophobicContact CB-CB 4.45Å; C114-S122 PolarHBondContact N-O 2.76Å; C114-S122 PolarHBondContact O-N 2.92Å
115G97.4Very high96.8Very high3 Ų324.8 Ų24.83%0.03114%0.141CC..EExtended strand (participates in β ladder)trans-175.9174.7169.300000111.5V100 M101 T102 I120V100-G115 WeakPolarHBondContact CG2-O 3.46Å; M101-G115 PolarHBondContact N-O 2.72Å; T102-G115 PolarHBondContact N-O 2.84Å; T102-G115 VanDerWaalsContact N-O 3.1Å; T102-G115 PolarHBondContact O-N 3Å; G115-I120 WeakPolarHBondContact CA-O 3.2Å
116G97.4Very high96.5Very high0 Ų024.8 Ų24.80%014%0.142CC..EExtended strand (participates in β ladder)trans-174.7-124.6176.600000112W99 D118 N119 Y145 L146W99-G116 WeakPolarHBondContact O-CA 3.45Å; G116-D118 PolarHBondContact N-OD1 2.89Å; G116-D118 PolarHBondContact O-N 2.97Å; G116-D118 VanDerWaalsContact O-N 3.1Å; G116-N119 PolarHBondContact O-N 3.47Å; G116-N119 VanDerWaalsContact O-N 3.12Å; G116-Y145 CarbonylContact O-C 3.58Å; G116-Y145 WeakPolarHBondContact O-CA 3.39Å; G116-L146 PolarHBondContact O-N 2.93Å
117L97.1Very high95.8Very high89 Ų8931.8 Ų31.847%0.46617%0.173SC..THydrogen-bonded Turntrans-69.5-4.4-175.4-60.2-174.8000114.9W99 M101 N119 Y145W99-L117 HydrophobicContact CB-CB 3.8Å; W99-L117 HydrophobicContact CB-CD1 3.64Å; W99-L117 HydrophobicContact CB-CG 3.72Å; W99-L117 HydrophobicContact CD2-CD1 3.91Å; W99-L117 HydrophobicContact CE3-CD1 4.07Å; W99-L117 HydrophobicContact CG-CD1 3.75Å; W99-L117 HydrophobicContact CG-CG 4.37Å; W99-L117 PolarHBondContact O-N 2.92Å; M101-L117 HydrophobicContact SD-CD2 3.95Å; L117-N119 VanDerWaalsContact C-N 3.28Å; L117-N119 PolarHBondContact O-OD1 3.02Å; L117-Y145 HydrophobicContact CD2-CD1 4.42Å; L117-Y145 HydrophobicContact CD2-CG 4.12Å
118D96.4Very high94.6Very high53 Ų5330.7 Ų30.728%0.28317%0.165SC..THydrogen-bonded Turntrans-84.3-2.8172.557.5-5.5000113.2S97 G116 I120S97-D118 VanDerWaalsContact CB-OD2 3.28Å; S97-D118 WeakPolarHBondContact CB-OD2 3.47Å; G116-D118 PolarHBondContact N-OD1 2.89Å; G116-D118 PolarHBondContact O-N 2.97Å; G116-D118 VanDerWaalsContact O-N 3.1Å; D118-I120 WeakPolarHBondContact O-CG1 3.25Å; D118-I120 PolarHBondContact O-N 3.11Å; D118-I120 VanDerWaalsContact O-N 3.1Å
119N97.2Very high93.3Very high45 Ų4540.8 Ų40.824%0.24120%0.195CC..  trans61.214.1179-52.1-3.2000113.9G116 L117 T143 G144 Y145G116-N119 PolarHBondContact O-N 3.47Å; G116-N119 VanDerWaalsContact O-N 3.12Å; L117-N119 VanDerWaalsContact C-N 3.28Å; L117-N119 PolarHBondContact O-OD1 3.02Å; N119-T143 PolarHBondContact ND2-O 3.34Å; N119-G144 VanDerWaalsContact CB-O 3.24Å; N119-G144 WeakPolarHBondContact CB-O 3.11Å; N119-G144 PolarHBondContact OD1-O 3.17Å; N119-Y145 WeakPolarHBondContact OD1-CA 2.96Å; N119-Y145 PolarHBondContact OD1-N 3.13Å
120I97.2Very high92Very high46 Ų4646.2 Ų46.224%0.23622%0.215CC..EExtended strand (participates in β ladder)trans-116.3131.8-174.6-66.9164.4000109.1G115 D118 E138 P140G115-I120 WeakPolarHBondContact CA-O 3.2Å; D118-I120 WeakPolarHBondContact O-CG1 3.25Å; D118-I120 PolarHBondContact O-N 3.11Å; D118-I120 VanDerWaalsContact O-N 3.1Å; I120-E138 HydrophobicContact CG2-CB 3.86Å; I120-E138 HydrophobicContact CG2-CG 4.36Å; I120-P140 HydrophobicContact CG1-CB 4.47Å
121C97.7Very high91Very high2 Ų247.1 Ų47.11%0.01423%0.233CC..EExtended strand (participates in β ladder)trans-89.5108.7165.1-174.60000109.4L139 L146 T159C121-L139 HydrophobicContact CB-CB 4.15Å; C121-L139 HydrophobicContact CB-CD1 4.28Å; C121-L139 PolarHBondContact N-O 3.1Å; C121-L139 PolarHBondContact O-N 3.09Å; C121-L146 HydrophobicContact CB-CD1 4.42Å; C121-L146 HydrophobicContact CB-CD2 3.64Å; C121-T159 HydrophobicContact CB-CG2 4.03Å
122S97.6Very high90.2Very high8 Ų849.8 Ų49.86%0.05625%0.251CS..EExtended strand (participates in β ladder)trans-93.8129.8177.5-64.60000110.5A113 C114A113-S122 CarbonylContact C-O 3.6Å; A113-S122 WeakPolarHBondContact CA-O 3.26Å; C114-S122 PolarHBondContact N-O 2.76Å; C114-S122 PolarHBondContact O-N 2.92Å
123I97.3Very high89.6Confident0 Ų051.3 Ų51.30%026%0.261CS..EExtended strand (participates in β ladder)trans-112.8130.5-179.2-61.1168.5000109Y111 A113 V135 S136 R137 L139 F151 I157 I171Y111-I123 HydrophobicContact CD1-CG2 3.86Å; Y111-I123 HydrophobicContact CG-CG2 4.36Å; A113-I123 HydrophobicContact CB-CG1 4.2Å; I123-V135 CarbonylContact O-C 3.56Å; I123-S136 WeakPolarHBondContact O-CB 3.42Å; I123-S136 PolarHBondContact O-N 2.88Å; I123-R137 HydrophobicContact CB-CB 4.46Å; I123-R137 PolarHBondContact N-O 2.77Å; I123-R137 PolarHBondContact O-N 3.29Å; I123-L139 HydrophobicContact CD1-CD1 3.74Å; I123-L139 HydrophobicContact CD1-CG 4.22Å; I123-F151 HydrophobicContact CG1-CZ 4.5Å; I123-F151 HydrophobicContact CG2-CE1 4.38Å; I123-F151 HydrophobicContact CG2-CZ 4.23Å; I123-I157 HydrophobicContact CD1-CG2 4.32Å; I123-I171 HydrophobicContact CD1-CB 4.12Å; I123-I171 HydrophobicContact CD1-CD1 3.85Å; I123-I171 HydrophobicContact CD1-CG1 3.58Å; I123-I171 HydrophobicContact CD1-CG2 3.57Å; I123-I171 HydrophobicContact CG2-CG2 4.46Å
124Y96.3Very high89.1Confident8 Ų858.3 Ų58.33%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-117.3134-178-59.5-95.7000109.9L79 I93 L95 Y111 V112 V133 V135L79-Y124 HydrophobicContact CD2-CD2 4.26Å; L79-Y124 HydrophobicContact CD2-CE2 4.47Å; I93-Y124 HydrophobicContact CD1-CG 4.37Å; I93-Y124 HydrophobicContact CG2-CD1 3.6Å; I93-Y124 HydrophobicContact CG2-CE1 3.46Å; I93-Y124 VanDerWaalsContact CG2-CE1 3.46Å; I93-Y124 HydrophobicContact CG2-CG 4.25Å; L95-Y124 HydrophobicContact CD2-CE2 4.13Å; L95-Y124 WeakPolarHBondContact CD2-OH 3.14Å; Y111-Y124 VanDerWaalsContact CA-O 3.25Å; Y111-Y124 WeakPolarHBondContact CA-O 3.15Å; V112-Y124 HydrophobicContact CG2-CD2 4.45Å; V112-Y124 PolarHBondContact N-O 3.29Å; V112-Y124 PolarHBondContact O-N 3.34Å; Y124-V133 HydrophobicContact CD1-CG1 4.27Å; Y124-V135 HydrophobicContact CD1-CG2 3.96Å; Y124-V135 HydrophobicContact CE1-CB 4.36Å; Y124-V135 HydrophobicContact CE1-CG2 3.38Å
125S94.6Very high88.6Confident19 Ų1960.7 Ų60.713%0.13330%0.301CS..EExtended strand (participates in β ladder)trans-88.7122.2171.6178.90000109.7R134S125-R134 PolarHBondContact N-O 2.97Å
126L91.9Very high88.3Confident15 Ų1562.8 Ų62.88%0.07932%0.316CS..SBendtrans-80.7-27.6177.2-61.5-176.2000112.2V81 I93 Y105 N110 V112 T128 V133V81-L126 HydrophobicContact CG2-CD1 4.3Å; V81-L126 HydrophobicContact CG2-CD2 4.16Å; I93-L126 HydrophobicContact CD1-CD2 4.1Å; Y105-L126 HydrophobicContact CE1-CD1 3.82Å; Y105-L126 WeakPolarHBondContact OH-CD1 3.36Å; N110-L126 PolarHBondContact O-N 3.22Å; V112-L126 HydrophobicContact CG1-CD1 3.84Å; V112-L126 HydrophobicContact CG1-CD2 4.4Å; V112-L126 HydrophobicContact CG1-CG 4.29Å; V112-L126 HydrophobicContact CG2-CD2 3.86Å; V112-L126 HydrophobicContact CG2-CG 4.35Å; L126-T128 PolarHBondContact O-N 3.38Å; L126-V133 HydrophobicContact CD2-CG1 4.3Å; L126-V133 HydrophobicContact CD2-CG2 4.22Å
127K82.1Confident88.1Confident149 Ų14967.6 Ų67.665%0.64833%0.334SS*.  trans-94.479.9177.3-70.3-173.8-177.4157.70110.4N110N110-K127 VanDerWaalsContact OD1-CD 3.29Å; N110-K127 WeakPolarHBondContact OD1-CD 3.25Å; N110-K127 VanDerWaalsContact OD1-CE 3.25Å; N110-K127 WeakPolarHBondContact OD1-CE 3.09Å; N110-K127 PolarHBondContact OD1-NZ 3.05Å
128T70.9Confident88.1Confident41 Ų4166.2 Ų66.225%0.25233%0.325SS..  trans-102.3136.416962.90000110.2L126 E130 G131 N132L126-T128 PolarHBondContact O-N 3.38Å; T128-E130 PolarHBondContact O-N 2.71Å; T128-E130 VanDerWaalsContact O-N 3.16Å; T128-G131 PolarHBondContact O-N 3.25Å; T128-N132 WeakPolarHBondContact CB-O 3.48Å; T128-N132 WeakPolarHBondContact CG2-O 3.35Å; T128-N132 VanDerWaalsContact OG1-C 3.31Å; T128-N132 PolarHBondContact OG1-O 3.04Å
129R68.6Low88.1Confident265 Ų26563.8 Ų63.8100%131%0.312SS*.THydrogen-bonded Turntrans-60.6-23175.6-69.5-176178.2-172.8-0.2112.7
130E66.8Low87.8Confident130 Ų13065.7 Ų65.761%0.60733%0.327SS*.THydrogen-bonded Turntrans-92.62.1-174.8-60.9-178.9-176.200113.3T128 N132 R134T128-E130 PolarHBondContact O-N 2.71Å; T128-E130 VanDerWaalsContact O-N 3.16Å; E130-N132 PolarHBondContact O-N 3.2Å; E130-R134 IonicContact OE2-CZ 3.22Å; E130-R134 VanDerWaalsContact OE2-CZ 3.22Å; E130-R134 IonicContact OE2-NH1 3.42Å; E130-R134 PolarHBondContact OE2-NH1 2.76Å; E130-R134 IonicContact OE2-NH2 2.67Å; E130-R134 PolarHBondContact OE2-NH2 3.03Å
131G72.6Confident87.2Confident56 Ų5666 Ų6658%0.57734%0.341SS*.SBendtrans73.9-20.6178.800000115.4T128T128-G131 PolarHBondContact O-N 3.25Å
132N80.7Confident87.1Confident111 Ų11166.7 Ų66.759%0.59434%0.344SS*.SBendtrans-89.2123.2175.9-72.4-21.3000111.1T128 E130 R134T128-N132 WeakPolarHBondContact CB-O 3.48Å; T128-N132 WeakPolarHBondContact CG2-O 3.35Å; T128-N132 VanDerWaalsContact OG1-C 3.31Å; T128-N132 PolarHBondContact OG1-O 3.04Å; E130-N132 PolarHBondContact O-N 3.2Å; N132-R134 PolarHBondContact O-N 3.23Å
133V86.6Confident87.1Confident33 Ų3372.1 Ų72.120%0.238%0.377CS..  trans-68.7126.3172.7177.90000109H91 I93 Y124 L126H91-V133 HydrophobicContact CB-CG2 4.37Å; H91-V133 WeakPolarHBondContact ND1-CG2 3.21Å; I93-V133 HydrophobicContact CD1-CB 4.47Å; I93-V133 HydrophobicContact CD1-CG1 3.63Å; I93-V133 HydrophobicContact CG1-CB 4.13Å; I93-V133 HydrophobicContact CG1-CG1 3.74Å; Y124-V133 HydrophobicContact CD1-CG1 4.27Å; L126-V133 HydrophobicContact CD2-CG1 4.3Å; L126-V133 HydrophobicContact CD2-CG2 4.22Å
134R85.8Confident87.1Confident146 Ų14672.7 Ų72.755%0.55138%0.383SS*.EExtended strand (participates in β ladder)trans-121.8155.6177.8-65.7-171.9-177.716010.7110.4S125 E130 N132 S136S125-R134 PolarHBondContact N-O 2.97Å; E130-R134 IonicContact OE2-CZ 3.22Å; E130-R134 VanDerWaalsContact OE2-CZ 3.22Å; E130-R134 IonicContact OE2-NH1 3.42Å; E130-R134 PolarHBondContact OE2-NH1 2.76Å; E130-R134 IonicContact OE2-NH2 2.67Å; E130-R134 PolarHBondContact OE2-NH2 3.03Å; N132-R134 PolarHBondContact O-N 3.23Å; R134-S136 PolarHBondContact O-N 3.15Å
135V88.9Confident87.2Confident55 Ų5574.7 Ų74.733%0.33339%0.391SS..EExtended strand (participates in β ladder)trans-61.7119.2167.3-177.50000107.7I123 Y124 E138I123-V135 CarbonylContact O-C 3.56Å; Y124-V135 HydrophobicContact CD1-CG2 3.96Å; Y124-V135 HydrophobicContact CE1-CB 4.36Å; Y124-V135 HydrophobicContact CE1-CG2 3.38Å; V135-E138 HydrophobicContact CG1-CG 3.69Å
136S90.3Very high87.3Confident48 Ų4873.8 Ų73.834%0.33638%0.384SS..EExtended strand (participates in β ladder)trans-83-41.3174.9-169.90000110.8I123 R134I123-S136 WeakPolarHBondContact O-CB 3.42Å; I123-S136 PolarHBondContact O-N 2.88Å; R134-S136 PolarHBondContact O-N 3.15Å
137R94Very high87.6Confident101 Ų10173.6 Ų73.638%0.38139%0.385SS..EExtended strand (participates in β ladder)trans-154.9149.1-179.1-159.168.368-161.22.7110.7I123 L139 I171 E172I123-R137 HydrophobicContact CB-CB 4.46Å; I123-R137 PolarHBondContact N-O 2.77Å; I123-R137 PolarHBondContact O-N 3.29Å; R137-L139 HydrophobicContact CG-CD2 3.9Å; R137-I171 HydrophobicContact CB-CG2 4.46Å; R137-I171 WeakPolarHBondContact CG-O 3.41Å; R137-I171 PolarHBondContact NE-O 3.16Å; R137-E172 VanDerWaalsContact CZ-O 3.31Å; R137-E172 PolarHBondContact NE-O 2.59Å; R137-E172 PolarHBondContact NH2-O 2.84Å
138E95.7Very high88.4Confident59 Ų5967 Ų6728%0.27636%0.357SS..EExtended strand (participates in β ladder)trans-117.3131.8166.6-65.3-179.6171.600106.5R96 I120 V135 P140R96-E138 IonicContact CZ-OE1 3.07Å; R96-E138 IonicContact NE-OE1 2.86Å; R96-E138 VanDerWaalsContact NH1-CD 3.32Å; R96-E138 IonicContact NH1-OE1 2.76Å; R96-E138 PolarHBondContact NH1-OE1 2.85Å; R96-E138 IonicContact NH1-OE2 3.05Å; R96-E138 PolarHBondContact NH1-OE2 2.86Å; R96-E138 IonicContact NH2-OE1 3.46Å; R96-E138 PolarHBondContact NH2-OE1 2.95Å; I120-E138 HydrophobicContact CG2-CB 3.86Å; I120-E138 HydrophobicContact CG2-CG 4.36Å; V135-E138 HydrophobicContact CG1-CG 3.69Å; E138-P140 VanDerWaalsContact C-CD 3.47Å; E138-P140 WeakPolarHBondContact O-CD 3.17Å
139L96.4Very high89.7Confident2 Ų265 Ų651%0.0135%0.345CS..EExtended strand (participates in β ladder)trans-108.888.7-179-56176.8000108.8C121 I123 R137 I157 W169C121-L139 HydrophobicContact CB-CB 4.15Å; C121-L139 HydrophobicContact CB-CD1 4.28Å; C121-L139 PolarHBondContact N-O 3.1Å; C121-L139 PolarHBondContact O-N 3.09Å; I123-L139 HydrophobicContact CD1-CD1 3.74Å; I123-L139 HydrophobicContact CD1-CG 4.22Å; R137-L139 HydrophobicContact CG-CD2 3.9Å; L139-I157 HydrophobicContact CD1-CG2 3.58Å; L139-W169 HydrophobicContact CB-CD2 4.21Å; L139-W169 HydrophobicContact CB-CE3 4.03Å; L139-W169 HydrophobicContact CB-CZ3 4.32Å; L139-W169 HydrophobicContact CD1-CB 3.77Å; L139-W169 HydrophobicContact CD1-CD2 4.16Å; L139-W169 HydrophobicContact CD1-CE3 4.5Å; L139-W169 HydrophobicContact CD1-CG 3.83Å; L139-W169 HydrophobicContact CD2-CE3 4.31Å
140P91.5Very high91.1Very high86 Ų8655.3 Ų55.356%0.55831%0.308SS*.EExtended strand (participates in β ladder)trans-83.1136.3173.233.4-33.5000110.2I120 E138I120-P140 HydrophobicContact CG1-CB 4.47Å; E138-P140 VanDerWaalsContact C-CD 3.47Å; E138-P140 WeakPolarHBondContact O-CD 3.17Å
141G85.2Confident92.6Very high51 Ų5149.5 Ų49.553%0.52628%0.281SS..  trans166.3-15.6166.300000115.4
142H95.8Very high93.8Very high18 Ų1847.4 Ų47.48%0.08326%0.257CS..  trans-69.7143.7165.4-78.6-60.4000111.3T159 S161 D163 T165H142-T159 PolarHBondContact NE2-OG1 3.19Å; H142-S161 VanDerWaalsContact CE1-CB 3.47Å; H142-S161 WeakPolarHBondContact CE1-CB 3.49Å; H142-S161 VanDerWaalsContact CG-CB 3.44Å; H142-S161 WeakPolarHBondContact ND1-CB 3.47Å; H142-S161 PolarHBondContact ND1-OG 2.91Å; H142-D163 WeakPolarHBondContact CA-OD2 3.47Å; H142-D163 WeakPolarHBondContact CB-OD2 3.32Å; H142-D163 IonicContact CG-OD2 3.6Å; H142-D163 IonicContact ND1-OD1 3.71Å; H142-D163 IonicContact ND1-OD2 3.55Å; H142-D163 PolarHBondContact ND1-OD2 2.77Å; H142-T165 PolarHBondContact CE1-OG1 2.87Å; H142-T165 PolarHBondContact ND1-OG1 3.09Å
143T96.8Very high94.6Very high121 Ų12144.9 Ų44.974%0.74224%0.244SC*.SBendtrans-96.7-9.6175.353.90000112.3N119 D163N119-T143 PolarHBondContact ND2-O 3.34Å; T143-D163 PolarHBondContact N-OD2 3.04Å; T143-D163 VanDerWaalsContact OG1-CB 3.31Å; T143-D163 WeakPolarHBondContact OG1-CB 3.24Å
144G97.1Very high95.1Very high12 Ų1245.6 Ų45.612%0.12425%0.246CC..SBendtrans-117175.8172.900000112.6N119 S161 D163N119-G144 VanDerWaalsContact CB-O 3.24Å; N119-G144 WeakPolarHBondContact CB-O 3.11Å; N119-G144 PolarHBondContact OD1-O 3.17Å; G144-S161 PolarHBondContact O-OG 3.37Å; G144-D163 PolarHBondContact N-OD2 3.06Å
145Y97.8Very high95.6Very high50 Ų5041.1 Ų41.120%0.19624%0.238CC..  trans-64.5146.518059.1-95.8000111.4M101 G116 L117 N119 S147 S161 G162 D186M101-Y145 HydrophobicContact CE-CD2 3.7Å; M101-Y145 HydrophobicContact CE-CE2 3.75Å; M101-Y145 HydrophobicContact SD-CD2 3.57Å; M101-Y145 VanDerWaalsContact SD-CD2 3.57Å; M101-Y145 HydrophobicContact SD-CE2 4.24Å; M101-Y145 HydrophobicContact SD-CG 4.07Å; G116-Y145 CarbonylContact O-C 3.58Å; G116-Y145 WeakPolarHBondContact O-CA 3.39Å; L117-Y145 HydrophobicContact CD2-CD1 4.42Å; L117-Y145 HydrophobicContact CD2-CG 4.12Å; N119-Y145 WeakPolarHBondContact OD1-CA 2.96Å; N119-Y145 PolarHBondContact OD1-N 3.13Å; Y145-S147 PolarHBondContact O-N 3.28Å; Y145-S161 CarbonylContact O-C 3.56Å; Y145-S161 WeakPolarHBondContact O-CA 3.45Å; Y145-S161 PolarHBondContact O-OG 3.28Å; Y145-G162 PolarHBondContact O-N 3.09Å; Y145-D186 WeakPolarHBondContact CE1-OD2 3.3Å; Y145-D186 VanDerWaalsContact OH-CB 3.3Å; Y145-D186 WeakPolarHBondContact OH-CB 3.36Å; Y145-D186 PolarHBondContact OH-OD2 2.74Å
146L98.3Very high96Very high0 Ų041.2 Ų41.20%023%0.234CC..EExtended strand (participates in β ladder)trans-79.7113.9175.9-158.879.3000110.1M101 T102 G116 C121 C149 T159M101-L146 WeakPolarHBondContact CB-O 3.14Å; T102-L146 HydrophobicContact CG2-CD2 3.7Å; T102-L146 HydrophobicContact CG2-CG 4.1Å; G116-L146 PolarHBondContact O-N 2.93Å; C121-L146 HydrophobicContact CB-CD1 4.42Å; C121-L146 HydrophobicContact CB-CD2 3.64Å; L146-C149 HydrophobicContact CD2-CB 4.46Å; L146-T159 HydrophobicContact CD1-CG2 3.88Å
147S98Very high96.4Very high12 Ų1239 Ų398%0.08422%0.218CC..EExtended strand (participates in β ladder)trans-91.1-39.3-175.859.60000113.3T102 Y145 T160 V187 M188T102-S147 WeakPolarHBondContact CB-O 3.39Å; Y145-S147 PolarHBondContact O-N 3.28Å; S147-T160 PolarHBondContact N-O 2.87Å; S147-T160 WeakPolarHBondContact OG-CB 3.38Å; S147-T160 PolarHBondContact OG-O 3.39Å; S147-T160 PolarHBondContact OG-OG1 3.41Å; S147-V187 WeakPolarHBondContact CB-O 3.1Å; S147-V187 PolarHBondContact OG-O 2.77Å; S147-M188 WeakPolarHBondContact CB-O 3.48Å
148C98.5Very high96.6Very high10 Ų1034.1 Ų34.17%0.06820%0.2CC..EExtended strand (participates in β ladder)trans-150155.6179.1-165.80000111.2T102 T159 T160 L190T102-C148 WeakPolarHBondContact OG1-CA 3.25Å; C148-T159 WeakPolarHBondContact O-CA 3.39Å; C148-T160 WeakPolarHBondContact CA-OG1 3.49Å; C148-T160 VanDerWaalsContact CB-OG1 3.22Å; C148-T160 WeakPolarHBondContact CB-OG1 3.25Å; C148-T160 PolarHBondContact N-OG1 3.03Å; C148-T160 VanDerWaalsContact N-OG1 3.11Å; C148-T160 PolarHBondContact O-N 3.09Å; C148-T160 PolarHBondContact O-OG1 2.97Å; C148-L190 HydrophobicContact CB-CD2 4.27Å; C148-L190 HydrophobicContact CB-CG 4.34Å
149C98.3Very high96.7Very high0 Ų031.3 Ų31.30%019%0.187CC..EExtended strand (participates in β ladder)trans-148.4145.8172.363.50000111.4T102 A104 L146 I157 V158 T159T102-C149 HydrophobicContact CG2-CB 4.37Å; T102-C149 PolarHBondContact OG1-N 3.49Å; T102-C149 VanDerWaalsContact OG1-N 3.16Å; T102-C149 PolarHBondContact OG1-SG 2.61Å; A104-C149 WeakPolarHBondContact CB-O 3.29Å; L146-C149 HydrophobicContact CD2-CB 4.46Å; C149-I157 HydrophobicContact CB-CD1 4.07Å; C149-I157 HydrophobicContact CB-CG1 4.43Å; C149-V158 CarbonylContact C-O 3.48Å; C149-V158 WeakPolarHBondContact CA-O 3.29Å; C149-T159 HydrophobicContact CB-CG2 4.02Å
150R98.6Very high96.8Very high60 Ų6031.2 Ų31.223%0.22619%0.187CC..EExtended strand (participates in β ladder)trans-144.3133.2174-65.5-67.5178.1-102.15.6111.1C103 I157 V158 L190 L192C103-R150 PolarHBondContact O-NH1 3.38Å; R150-I157 WeakPolarHBondContact O-CG1 3.49Å; R150-V158 PolarHBondContact N-O 3.47Å; R150-V158 PolarHBondContact O-N 2.84Å; R150-L190 HydrophobicContact CB-CD1 3.8Å; R150-L190 HydrophobicContact CG-CD1 3.58Å; R150-L190 HydrophobicContact CG-CG 4.34Å; R150-L192 HydrophobicContact CB-CD1 3.7Å; R150-L192 HydrophobicContact CB-CG 3.92Å
151F98.3Very high97.2Very high8 Ų827.1 Ų27.14%0.03516%0.16CC..EExtended strand (participates in β ladder)trans-72.3131.6173.6-71.9-85.4000110.2A104 A113 I123 N153 I157 I171 L192A104-F151 HydrophobicContact CB-CD2 3.85Å; A104-F151 HydrophobicContact CB-CE2 4Å; A113-F151 HydrophobicContact CB-CE2 3.56Å; A113-F151 HydrophobicContact CB-CZ 3.57Å; I123-F151 HydrophobicContact CG1-CZ 4.5Å; I123-F151 HydrophobicContact CG2-CE1 4.38Å; I123-F151 HydrophobicContact CG2-CZ 4.23Å; F151-N153 WeakPolarHBondContact CD1-O 3.24Å; F151-I157 HydrophobicContact CD1-CB 4.13Å; F151-I157 HydrophobicContact CD1-CD1 4.12Å; F151-I157 HydrophobicContact CD1-CG1 4.27Å; F151-I157 HydrophobicContact CD2-CD1 4.24Å; F151-I157 HydrophobicContact CE1-CB 4.46Å; F151-I157 HydrophobicContact CE1-CD1 3.98Å; F151-I157 HydrophobicContact CE2-CD1 4.1Å; F151-I157 HydrophobicContact CG-CD1 4.26Å; F151-I157 HydrophobicContact CG-CG1 4.37Å; F151-I157 HydrophobicContact CZ-CD1 3.98Å; F151-I171 HydrophobicContact CD1-CD1 3.84Å; F151-I171 HydrophobicContact CE1-CD1 3.65Å; F151-L192 VanDerWaalsContact O-CD1 3.23Å; F151-L192 WeakPolarHBondContact O-CD1 3.18Å
152V97.7Very high97.8Very high13 Ų1325.4 Ų25.48%0.07914%0.142CC..SBendtrans-79.6-42.6164.61790000108.6Q156 V158 L168 L192 L196 L213V152-Q156 HydrophobicContact CB-CB 4.03Å; V152-Q156 PolarHBondContact N-O 3.2Å; V152-V158 HydrophobicContact CG2-CG2 3.84Å; V152-L168 HydrophobicContact CG2-CD1 4.29Å; V152-L192 HydrophobicContact CG2-CD1 4.09Å; V152-L192 HydrophobicContact CG2-CD2 4.29Å; V152-L196 HydrophobicContact CG1-CB 4.26Å; V152-L196 WeakPolarHBondContact O-CD1 3.35Å; V152-L213 HydrophobicContact CG2-CD1 4.27Å
153N96.8Very high97.9Very high57 Ų5726.7 Ų26.731%0.30515%0.149SC..SBendtrans-160.6-168.8175.555.249.2000108.5F151 S155 Q156F151-N153 WeakPolarHBondContact CD1-O 3.24Å; N153-S155 PolarHBondContact O-N 3.26Å; N153-S155 WeakPolarHBondContact OD1-CA 3.34Å; N153-S155 PolarHBondContact OD1-N 3.21Å; N153-S155 PolarHBondContact OD1-OG 3.42Å; N153-Q156 PolarHBondContact N-O 3.01Å; N153-Q156 PolarHBondContact OD1-N 2.96Å
154D96.3Very high97.9Very high49 Ų4921.3 Ų21.326%0.26212%0.118SC..SBendtrans-71-15.1-179.6-79.10.3000114.3S106 S108 N110 Y111 I171S106-D154 PolarHBondContact OG-OD1 3.19Å; S108-D154 VanDerWaalsContact CB-OD1 3.3Å; S108-D154 WeakPolarHBondContact CB-OD1 3.48Å; S108-D154 VanDerWaalsContact CB-OD2 3.26Å; S108-D154 WeakPolarHBondContact CB-OD2 3.14Å; S108-D154 PolarHBondContact OG-OD1 2.91Å; S108-D154 PolarHBondContact OG-OD2 2.87Å; N110-D154 PolarHBondContact ND2-OD2 3.47Å; Y111-D154 HydrophobicContact CD2-CB 4.12Å; Y111-D154 HydrophobicContact CE2-CB 3.88Å; D154-I171 WeakPolarHBondContact O-CD1 3.19Å
155S96.8Very high98Very high52 Ų5222.1 Ų22.136%0.36412%0.121SC..SBendtrans-105.8-13178.163.80000113.9N153 I171N153-S155 PolarHBondContact O-N 3.26Å; N153-S155 WeakPolarHBondContact OD1-CA 3.34Å; N153-S155 PolarHBondContact OD1-N 3.21Å; N153-S155 PolarHBondContact OD1-OG 3.42Å; S155-I171 WeakPolarHBondContact O-CB 3.33Å; S155-I171 WeakPolarHBondContact O-CG1 3.26Å; S155-I171 PolarHBondContact O-N 2.94Å
156Q97.8Very high98Very high57 Ų5719.8 Ų19.827%0.26611%0.111SC..EExtended strand (participates in β ladder)trans-133.9135.7-175-70.2179.3-22.600113.2V152 N153 L168 W169 I177V152-Q156 HydrophobicContact CB-CB 4.03Å; V152-Q156 PolarHBondContact N-O 3.2Å; N153-Q156 PolarHBondContact N-O 3.01Å; N153-Q156 PolarHBondContact OD1-N 2.96Å; Q156-L168 HydrophobicContact CB-CD1 4.21Å; Q156-W169 VanDerWaalsContact CA-O 3.31Å; Q156-W169 WeakPolarHBondContact CA-O 3.17Å; Q156-I177 HydrophobicContact CG-CD1 4.02Å
157I98.4Very high98Very high0 Ų019.8 Ų19.80%011%0.111CC..EExtended strand (participates in β ladder)trans-135.3142.1176.3-168.5169.4000110.3A113 I123 L139 C149 R150 F151 W169 I171A113-I157 HydrophobicContact CB-CD1 3.63Å; I123-I157 HydrophobicContact CD1-CG2 4.32Å; L139-I157 HydrophobicContact CD1-CG2 3.58Å; C149-I157 HydrophobicContact CB-CD1 4.07Å; C149-I157 HydrophobicContact CB-CG1 4.43Å; R150-I157 WeakPolarHBondContact O-CG1 3.49Å; F151-I157 HydrophobicContact CD1-CB 4.13Å; F151-I157 HydrophobicContact CD1-CD1 4.12Å; F151-I157 HydrophobicContact CD1-CG1 4.27Å; F151-I157 HydrophobicContact CD2-CD1 4.24Å; F151-I157 HydrophobicContact CE1-CB 4.46Å; F151-I157 HydrophobicContact CE1-CD1 3.98Å; F151-I157 HydrophobicContact CE2-CD1 4.1Å; F151-I157 HydrophobicContact CG-CD1 4.26Å; F151-I157 HydrophobicContact CG-CG1 4.37Å; F151-I157 HydrophobicContact CZ-CD1 3.98Å; I157-W169 HydrophobicContact CG2-CB 3.86Å; I157-W169 HydrophobicContact CG2-CG 4.33Å; I157-W169 PolarHBondContact N-O 2.58Å; I157-W169 PolarHBondContact O-N 3.17Å; I157-I171 HydrophobicContact CB-CD1 4.16Å; I157-I171 HydrophobicContact CB-CG1 4.45Å; I157-I171 HydrophobicContact CG2-CD1 4.22Å; I157-I171 HydrophobicContact CG2-CG1 3.99Å
158V98.5Very high98Very high0 Ų019.6 Ų19.60%011%0.109CC..EExtended strand (participates in β ladder)trans-103.1138.4171.9-176.50000108.9C149 R150 V152 A167 L168 L190 L192 F199 L213C149-V158 CarbonylContact C-O 3.48Å; C149-V158 WeakPolarHBondContact CA-O 3.29Å; R150-V158 PolarHBondContact N-O 3.47Å; R150-V158 PolarHBondContact O-N 2.84Å; V152-V158 HydrophobicContact CG2-CG2 3.84Å; V158-A167 CarbonylContact C-O 3.57Å; V158-A167 VanDerWaalsContact CA-O 3.28Å; V158-A167 WeakPolarHBondContact CA-O 3.42Å; V158-L168 HydrophobicContact CG2-CD1 3.77Å; V158-L190 HydrophobicContact CG1-CD1 4.44Å; V158-L190 HydrophobicContact CG1-CD2 4.05Å; V158-L192 HydrophobicContact CB-CD2 4.43Å; V158-L192 HydrophobicContact CG2-CD2 3.98Å; V158-F199 HydrophobicContact CG1-CD2 4.41Å; V158-F199 HydrophobicContact CG1-CE1 4.37Å; V158-F199 HydrophobicContact CG1-CE2 4.28Å; V158-F199 HydrophobicContact CG1-CZ 4.26Å; V158-L213 HydrophobicContact CG2-CD2 3.7Å
159T98.7Very high98Very high0 Ų019.4 Ų19.40%011%0.107CC..EExtended strand (participates in β ladder)trans-126.5153177.158.30000111.7C121 H142 L146 C148 C149 C166 A167 W169C121-T159 HydrophobicContact CB-CG2 4.03Å; H142-T159 PolarHBondContact NE2-OG1 3.19Å; L146-T159 HydrophobicContact CD1-CG2 3.88Å; C148-T159 WeakPolarHBondContact O-CA 3.39Å; C149-T159 HydrophobicContact CB-CG2 4.02Å; T159-C166 CarbonylContact O-C 3.59Å; T159-C166 WeakPolarHBondContact O-CA 3.33Å; T159-C166 VanDerWaalsContact O-CB 3.31Å; T159-C166 WeakPolarHBondContact O-CB 3.35Å; T159-A167 PolarHBondContact N-O 3.12Å; T159-A167 PolarHBondContact O-N 3.23Å; T159-W169 PolarHBondContact OG1-NE1 2.88Å
160T98.6Very high97.9Very high0 Ų021.2 Ų21.20%012%0.117CC..EExtended strand (participates in β ladder)trans-120.9151.7167.249.40000110.6S147 C148 C166 V187 L190S147-T160 PolarHBondContact N-O 2.87Å; S147-T160 WeakPolarHBondContact OG-CB 3.38Å; S147-T160 PolarHBondContact OG-O 3.39Å; S147-T160 PolarHBondContact OG-OG1 3.41Å; C148-T160 WeakPolarHBondContact CA-OG1 3.49Å; C148-T160 VanDerWaalsContact CB-OG1 3.22Å; C148-T160 WeakPolarHBondContact CB-OG1 3.25Å; C148-T160 PolarHBondContact N-OG1 3.03Å; C148-T160 VanDerWaalsContact N-OG1 3.11Å; C148-T160 PolarHBondContact O-N 3.09Å; C148-T160 PolarHBondContact O-OG1 2.97Å; T160-C166 HydrophobicContact CG2-CB 4.08Å; T160-V187 HydrophobicContact CG2-CB 4.17Å; T160-V187 HydrophobicContact CG2-CG1 3.41Å; T160-V187 VanDerWaalsContact CG2-CG1 3.41Å; T160-L190 HydrophobicContact CG2-CB 3.77Å; T160-L190 HydrophobicContact CG2-CD2 3.54Å; T160-L190 HydrophobicContact CG2-CG 4.23Å
161S98.5Very high97.9Very high0 Ų018.8 Ų18.80%011%0.108CC..EExtended strand (participates in β ladder)trans-139.3155.1-174173.90000113.2H142 G144 Y145 D163 G164 T165 V187H142-S161 VanDerWaalsContact CE1-CB 3.47Å; H142-S161 WeakPolarHBondContact CE1-CB 3.49Å; H142-S161 VanDerWaalsContact CG-CB 3.44Å; H142-S161 WeakPolarHBondContact ND1-CB 3.47Å; H142-S161 PolarHBondContact ND1-OG 2.91Å; G144-S161 PolarHBondContact O-OG 3.37Å; Y145-S161 CarbonylContact O-C 3.56Å; Y145-S161 WeakPolarHBondContact O-CA 3.45Å; Y145-S161 PolarHBondContact O-OG 3.28Å; S161-D163 VanDerWaalsContact CB-OD1 3.28Å; S161-D163 WeakPolarHBondContact CB-OD1 3.32Å; S161-D163 WeakPolarHBondContact CB-OD2 3.47Å; S161-D163 PolarHBondContact O-N 3.33Å; S161-D163 PolarHBondContact OG-N 2.94Å; S161-D163 VanDerWaalsContact OG-N 3.14Å; S161-D163 PolarHBondContact OG-OD1 3.33Å; S161-D163 PolarHBondContact OG-OD2 3.03Å; S161-G164 PolarHBondContact O-N 2.96Å; S161-T165 PolarHBondContact N-O 2.92Å; S161-T165 VanDerWaalsContact N-O 3.09Å; S161-V187 PolarHBondContact O-N 3.18Å; S161-V187 VanDerWaalsContact O-N 3.14Å
162G98.2Very high97.7Very high14 Ų1425.3 Ų25.314%0.14414%0.139CC..THydrogen-bonded Turntrans-67.4-1.4168.400000114.3Y145Y145-G162 PolarHBondContact O-N 3.09Å
163D97.6Very high97.6Very high45 Ų4528.7 Ų28.724%0.24116%0.16CC..THydrogen-bonded Turntrans-82.33.6169.559.332.3000113.8H142 T143 G144 S161 T165H142-D163 WeakPolarHBondContact CA-OD2 3.47Å; H142-D163 WeakPolarHBondContact CB-OD2 3.32Å; H142-D163 IonicContact CG-OD2 3.6Å; H142-D163 IonicContact ND1-OD1 3.71Å; H142-D163 IonicContact ND1-OD2 3.55Å; H142-D163 PolarHBondContact ND1-OD2 2.77Å; T143-D163 PolarHBondContact N-OD2 3.04Å; T143-D163 VanDerWaalsContact OG1-CB 3.31Å; T143-D163 WeakPolarHBondContact OG1-CB 3.24Å; G144-D163 PolarHBondContact N-OD2 3.06Å; S161-D163 VanDerWaalsContact CB-OD1 3.28Å; S161-D163 WeakPolarHBondContact CB-OD1 3.32Å; S161-D163 WeakPolarHBondContact CB-OD2 3.47Å; S161-D163 PolarHBondContact O-N 3.33Å; S161-D163 PolarHBondContact OG-N 2.94Å; S161-D163 VanDerWaalsContact OG-N 3.14Å; S161-D163 PolarHBondContact OG-OD1 3.33Å; S161-D163 PolarHBondContact OG-OD2 3.03Å; D163-T165 VanDerWaalsContact C-N 3.35Å; D163-T165 VanDerWaalsContact OD1-CB 3.3Å; D163-T165 WeakPolarHBondContact OD1-CB 3.43Å; D163-T165 PolarHBondContact OD1-N 2.91Å; D163-T165 PolarHBondContact OD1-OG1 3Å
164G97.4Very high97.5Very high8 Ų826.7 Ų26.78%0.08215%0.153CC..SBendtrans81.710.5-179.300000114.3S161 G185S161-G164 PolarHBondContact O-N 2.96Å; G164-G185 WeakPolarHBondContact CA-O 3.29Å
165T98Very high97.5Very high30 Ų3030.7 Ų30.718%0.18417%0.17CC..EExtended strand (participates in β ladder)trans-118.7157.2-178.776.10000113.1H142 S161 D163 T181H142-T165 PolarHBondContact CE1-OG1 2.87Å; H142-T165 PolarHBondContact ND1-OG1 3.09Å; S161-T165 PolarHBondContact N-O 2.92Å; S161-T165 VanDerWaalsContact N-O 3.09Å; D163-T165 VanDerWaalsContact C-N 3.35Å; D163-T165 VanDerWaalsContact OD1-CB 3.3Å; D163-T165 WeakPolarHBondContact OD1-CB 3.43Å; D163-T165 PolarHBondContact OD1-N 2.91Å; D163-T165 PolarHBondContact OD1-OG1 3Å; T165-T181 HydrophobicContact CG2-CG2 3.95Å
166C98.5Very high97.5Very high0 Ų032 Ų320%017%0.17CC..EExtended strand (participates in β ladder)trans-114.6156.6162.4-31.80000109.1T159 T160 F180 F199T159-C166 CarbonylContact O-C 3.59Å; T159-C166 WeakPolarHBondContact O-CA 3.33Å; T159-C166 VanDerWaalsContact O-CB 3.31Å; T159-C166 WeakPolarHBondContact O-CB 3.35Å; T160-C166 HydrophobicContact CG2-CB 4.08Å; C166-F180 HydrophobicContact CB-CB 3.92Å; C166-F180 HydrophobicContact CB-CD2 4.04Å; C166-F180 HydrophobicContact CB-CG 4.38Å; C166-F180 PolarHBondContact N-O 2.77Å; C166-F180 PolarHBondContact O-N 3.5Å; C166-F199 HydrophobicContact CB-CE2 4.02Å; C166-F199 HydrophobicContact CB-CZ 3.88Å
167A98.2Very high97.4Very high0 Ų033.2 Ų33.20%018%0.178CC..EExtended strand (participates in β ladder)trans-140.6142.7178.900000111.7V158 T159 W169 Q176 A178V158-A167 CarbonylContact C-O 3.57Å; V158-A167 VanDerWaalsContact CA-O 3.28Å; V158-A167 WeakPolarHBondContact CA-O 3.42Å; T159-A167 PolarHBondContact N-O 3.12Å; T159-A167 PolarHBondContact O-N 3.23Å; A167-W169 HydrophobicContact CB-CZ2 3.89Å; A167-Q176 HydrophobicContact CB-CG 4.1Å; A167-A178 WeakPolarHBondContact CA-O 3.18Å
168L98.3Very high97.3Very high8 Ų834.2 Ų34.24%0.04219%0.186CC..EExtended strand (participates in β ladder)trans-101.2130167.8174.766.6000108.1V152 Q156 V158 Q176 I177 A178 F180 L213V152-L168 HydrophobicContact CG2-CD1 4.29Å; Q156-L168 HydrophobicContact CB-CD1 4.21Å; V158-L168 HydrophobicContact CG2-CD1 3.77Å; L168-Q176 CarbonylContact O-C 3.5Å; L168-I177 HydrophobicContact CD2-CB 4.17Å; L168-I177 HydrophobicContact CD2-CD1 4.25Å; L168-I177 HydrophobicContact CD2-CG2 4.08Å; L168-I177 HydrophobicContact CG-CB 4.12Å; L168-I177 HydrophobicContact CG-CD1 4.05Å; L168-I177 PolarHBondContact O-N 3.05Å; L168-A178 HydrophobicContact CB-CB 4.19Å; L168-A178 PolarHBondContact N-O 3.34Å; L168-A178 PolarHBondContact O-N 2.93Å; L168-F180 HydrophobicContact CB-CE2 3.85Å; L168-F180 HydrophobicContact CB-CZ 4.3Å; L168-L213 HydrophobicContact CD1-CD2 4.43Å; L168-L213 HydrophobicContact CD2-CD2 4.49Å
169W98.1Very high97.2Very high6 Ų637 Ų372%0.02321%0.205CC..EExtended strand (participates in β ladder)trans-117.8144.8-174.7-57.583.5000111.8L139 Q156 I157 T159 A167 Q176L139-W169 HydrophobicContact CB-CD2 4.21Å; L139-W169 HydrophobicContact CB-CE3 4.03Å; L139-W169 HydrophobicContact CB-CZ3 4.32Å; L139-W169 HydrophobicContact CD1-CB 3.77Å; L139-W169 HydrophobicContact CD1-CD2 4.16Å; L139-W169 HydrophobicContact CD1-CE3 4.5Å; L139-W169 HydrophobicContact CD1-CG 3.83Å; L139-W169 HydrophobicContact CD2-CE3 4.31Å; Q156-W169 VanDerWaalsContact CA-O 3.31Å; Q156-W169 WeakPolarHBondContact CA-O 3.17Å; I157-W169 HydrophobicContact CG2-CB 3.86Å; I157-W169 HydrophobicContact CG2-CG 4.33Å; I157-W169 PolarHBondContact N-O 2.58Å; I157-W169 PolarHBondContact O-N 3.17Å; T159-W169 PolarHBondContact OG1-NE1 2.88Å; A167-W169 HydrophobicContact CB-CZ2 3.89Å; W169-Q176 HydrophobicContact CE3-CB 4.08Å; W169-Q176 HydrophobicContact CH2-CB 4.3Å; W169-Q176 HydrophobicContact CZ3-CB 3.97Å
170D97.5Very high97.2Very high38 Ų3837 Ų3720%0.20321%0.206CC..EExtended strand (participates in β ladder)trans-90.9116.8162.3-175.9-67.5000108.4E172 T173 G174 Q175 I177D170-E172 WeakPolarHBondContact OD1-CB 3.42Å; D170-E172 PolarHBondContact OD1-N 2.86Å; D170-T173 VanDerWaalsContact CB-OG1 3.29Å; D170-T173 WeakPolarHBondContact CB-OG1 3.15Å; D170-T173 VanDerWaalsContact CG-OG1 3.25Å; D170-T173 PolarHBondContact OD1-N 3.28Å; D170-T173 PolarHBondContact OD1-OG1 3.1Å; D170-G174 VanDerWaalsContact O-CA 3.24Å; D170-G174 WeakPolarHBondContact O-CA 3.27Å; D170-G174 PolarHBondContact O-N 3.22Å; D170-Q175 PolarHBondContact N-O 2.69Å; D170-Q175 PolarHBondContact O-N 3.35Å; D170-I177 HydrophobicContact CB-CD1 3.76Å; D170-I177 HydrophobicContact CB-CG1 3.77Å
171I96.8Very high97.1Very high9 Ų941.7 Ų41.75%0.04623%0.234CC..THydrogen-bonded Turntrans-73-31.5-174.7-61.9171.9000111.4I123 R137 F151 D154 S155 I157I123-I171 HydrophobicContact CD1-CB 4.12Å; I123-I171 HydrophobicContact CD1-CD1 3.85Å; I123-I171 HydrophobicContact CD1-CG1 3.58Å; I123-I171 HydrophobicContact CD1-CG2 3.57Å; I123-I171 HydrophobicContact CG2-CG2 4.46Å; R137-I171 HydrophobicContact CB-CG2 4.46Å; R137-I171 WeakPolarHBondContact CG-O 3.41Å; R137-I171 PolarHBondContact NE-O 3.16Å; F151-I171 HydrophobicContact CD1-CD1 3.84Å; F151-I171 HydrophobicContact CE1-CD1 3.65Å; D154-I171 WeakPolarHBondContact O-CD1 3.19Å; S155-I171 WeakPolarHBondContact O-CB 3.33Å; S155-I171 WeakPolarHBondContact O-CG1 3.26Å; S155-I171 PolarHBondContact O-N 2.94Å; I157-I171 HydrophobicContact CB-CD1 4.16Å; I157-I171 HydrophobicContact CB-CG1 4.45Å; I157-I171 HydrophobicContact CG2-CD1 4.22Å; I157-I171 HydrophobicContact CG2-CG1 3.99Å
172E95.2Very high97Very high146 Ų14643.6 Ų43.668%0.68225%0.254SS*.THydrogen-bonded Turntrans-69.3-49-177.2-175173.2-17900110.3R137 D170R137-E172 VanDerWaalsContact CZ-O 3.31Å; R137-E172 PolarHBondContact NE-O 2.59Å; R137-E172 PolarHBondContact NH2-O 2.84Å; D170-E172 WeakPolarHBondContact OD1-CB 3.42Å; D170-E172 PolarHBondContact OD1-N 2.86Å
173T95.6Very high97Very high84 Ų8443.7 Ų43.752%0.51525%0.251SS..THydrogen-bonded Turntrans-84.1-22.6-179.863.50000113.2D170 Q175D170-T173 VanDerWaalsContact CB-OG1 3.29Å; D170-T173 WeakPolarHBondContact CB-OG1 3.15Å; D170-T173 VanDerWaalsContact CG-OG1 3.25Å; D170-T173 PolarHBondContact OD1-N 3.28Å; D170-T173 PolarHBondContact OD1-OG1 3.1Å; T173-Q175 PolarHBondContact O-N 3.4Å; T173-Q175 PolarHBondContact OG1-N 3.05Å
174G95.4Very high97Very high15 Ų1547.8 Ų47.816%0.15528%0.277CS..THydrogen-bonded Turntrans72.415.6-173.600000113.8D170D170-G174 VanDerWaalsContact O-CA 3.24Å; D170-G174 WeakPolarHBondContact O-CA 3.27Å; D170-G174 PolarHBondContact O-N 3.22Å
175Q95.9Very high97Very high132 Ų13248.2 Ų48.262%0.61728%0.281SS*.EExtended strand (participates in β ladder)trans-99.9151.9-176.3-64.9-67.6-31.400111.6D170 T173 I177D170-Q175 PolarHBondContact N-O 2.69Å; D170-Q175 PolarHBondContact O-N 3.35Å; T173-Q175 PolarHBondContact O-N 3.4Å; T173-Q175 PolarHBondContact OG1-N 3.05Å; Q175-I177 PolarHBondContact O-N 3.47Å
176Q96.4Very high97Very high79 Ų7949.5 Ų49.537%0.36929%0.287SS..EExtended strand (participates in β ladder)trans-76.2121.2171.3-174.8174.4-1.100109.9A167 L168 W169 A178 S179A167-Q176 HydrophobicContact CB-CG 4.1Å; L168-Q176 CarbonylContact O-C 3.5Å; W169-Q176 HydrophobicContact CE3-CB 4.08Å; W169-Q176 HydrophobicContact CH2-CB 4.3Å; W169-Q176 HydrophobicContact CZ3-CB 3.97Å; Q176-A178 VanDerWaalsContact CG-O 3.32Å; Q176-A178 WeakPolarHBondContact CG-O 3.29Å; Q176-A178 PolarHBondContact NE2-O 3.15Å; Q176-S179 PolarHBondContact NE2-OG 2.87Å
177I96.3Very high97Very high83 Ų8349.5 Ų49.543%0.42629%0.287SS..EExtended strand (participates in β ladder)trans-78.6-46.5175.5-60.3167.5000110.2Q156 L168 D170 Q175Q156-I177 HydrophobicContact CG-CD1 4.02Å; L168-I177 HydrophobicContact CD2-CB 4.17Å; L168-I177 HydrophobicContact CD2-CD1 4.25Å; L168-I177 HydrophobicContact CD2-CG2 4.08Å; L168-I177 HydrophobicContact CG-CB 4.12Å; L168-I177 HydrophobicContact CG-CD1 4.05Å; L168-I177 PolarHBondContact O-N 3.05Å; D170-I177 HydrophobicContact CB-CD1 3.76Å; D170-I177 HydrophobicContact CB-CG1 3.77Å; Q175-I177 PolarHBondContact O-N 3.47Å
178A96.5Very high97Very high21 Ų2151.7 Ų51.717%0.17430%0.298CS..EExtended strand (participates in β ladder)trans-143.5150.2-177.200000111.4A167 L168 Q176 F180A167-A178 WeakPolarHBondContact CA-O 3.18Å; L168-A178 HydrophobicContact CB-CB 4.19Å; L168-A178 PolarHBondContact N-O 3.34Å; L168-A178 PolarHBondContact O-N 2.93Å; Q176-A178 VanDerWaalsContact CG-O 3.32Å; Q176-A178 WeakPolarHBondContact CG-O 3.29Å; Q176-A178 PolarHBondContact NE2-O 3.15Å; A178-F180 HydrophobicContact CB-CE2 4.17Å; A178-F180 HydrophobicContact CB-CZ 4.03Å
179S96.3Very high97Very high59 Ų5951.8 Ų51.841%0.41330%0.3SS..EExtended strand (participates in β ladder)trans-117.9129.8173.2-164.30000109.4Q176Q176-S179 PolarHBondContact NE2-OG 2.87Å
180F98.2Very high97.1Very high1 Ų151.7 Ų51.70%0.00430%0.3CS..EExtended strand (participates in β ladder)trans-109.599.7179.7-54.2-86.9000108.2C166 L168 A178 F199 W211 D212 L213C166-F180 HydrophobicContact CB-CB 3.92Å; C166-F180 HydrophobicContact CB-CD2 4.04Å; C166-F180 HydrophobicContact CB-CG 4.38Å; C166-F180 PolarHBondContact N-O 2.77Å; C166-F180 PolarHBondContact O-N 3.5Å; L168-F180 HydrophobicContact CB-CE2 3.85Å; L168-F180 HydrophobicContact CB-CZ 4.3Å; A178-F180 HydrophobicContact CB-CE2 4.17Å; A178-F180 HydrophobicContact CB-CZ 4.03Å; F180-F199 HydrophobicContact CB-CZ 4.21Å; F180-F199 AromaticContact CD1-CE1 3.86Å; F180-F199 HydrophobicContact CD1-CE1 3.86Å; F180-F199 HydrophobicContact CD1-CZ 4.03Å; F180-F199 AromaticContact CD2-CE1 3.87Å; F180-F199 HydrophobicContact CD2-CE1 3.87Å; F180-F199 AromaticContact CD2-CZ 3.72Å; F180-F199 HydrophobicContact CD2-CZ 3.72Å; F180-F199 AromaticContact CE1-CE1 3.7Å; F180-F199 HydrophobicContact CE1-CE1 3.7Å; F180-F199 HydrophobicContact CE1-CZ 4.32Å; F180-F199 AromaticContact CE2-CE1 3.74Å; F180-F199 HydrophobicContact CE2-CE1 3.74Å; F180-F199 HydrophobicContact CE2-CZ 4.06Å; F180-F199 AromaticContact CG-CE1 3.95Å; F180-F199 HydrophobicContact CG-CE1 3.95Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.68Å; F180-F199 HydrophobicContact CZ-CE1 3.68Å; F180-F199 HydrophobicContact CZ-CZ 4.37Å; F180-W211 HydrophobicContact CB-CD2 4Å; F180-W211 HydrophobicContact CB-CE3 3.72Å; F180-W211 HydrophobicContact CB-CH2 4.3Å; F180-W211 HydrophobicContact CB-CZ3 3.87Å; F180-W211 HydrophobicContact CD1-CB 3.98Å; F180-W211 HydrophobicContact CD1-CD2 4.17Å; F180-W211 AromaticContact CD1-CE3 3.82Å; F180-W211 HydrophobicContact CD1-CE3 3.82Å; F180-W211 HydrophobicContact CD1-CG 4.27Å; F180-W211 HydrophobicContact CE1-CB 4.27Å; F180-W211 HydrophobicContact CG-CD2 4.43Å; F180-W211 HydrophobicContact CG-CE3 4.23Å; F180-D212 WeakPolarHBondContact CE1-O 3.39Å; F180-L213 HydrophobicContact CE2-CD2 4.42Å; F180-L213 HydrophobicContact CZ-CD2 3.91Å
181T96.8Very high97.1Very high97 Ų9750.4 Ų50.460%0.59529%0.293SS*.EExtended strand (participates in β ladder)trans-109.7140.5-178.659.50000110T165 W211T165-T181 HydrophobicContact CG2-CG2 3.95Å; T181-W211 WeakPolarHBondContact O-CH2 3.21Å
182G95.7Very high97.2Very high40 Ų4051.1 Ų51.141%0.41230%0.297SS..  trans153-12.1178.200000115.4K209G182-K209 WeakPolarHBondContact O-CE 3.29Å; G182-K209 PolarHBondContact O-NZ 3.46Å
183H98.1Very high97.3Very high17 Ų1744.3 Ų44.38%0.07927%0.266CS..  trans-73.7148.7163.8-81.1-66.2000110.5V187 S201 A203 D205 S207 W211H183-V187 HydrophobicContact CB-CG2 3.93Å; H183-S201 PolarHBondContact CD2-OG 2.81Å; H183-S201 PolarHBondContact NE2-OG 2.91Å; H183-A203 HydrophobicContact CB-CB 4.3Å; H183-A203 VanDerWaalsContact ND1-CB 3.29Å; H183-A203 WeakPolarHBondContact ND1-CB 3.46Å; H183-D205 VanDerWaalsContact CA-OD2 3.29Å; H183-D205 WeakPolarHBondContact CA-OD2 3.23Å; H183-D205 WeakPolarHBondContact CB-OD2 3.4Å; H183-D205 IonicContact CE1-OD1 3.36Å; H183-D205 IonicContact CG-OD2 3.73Å; H183-D205 IonicContact ND1-OD1 3.64Å; H183-D205 PolarHBondContact ND1-OD1 2.54Å; H183-D205 IonicContact ND1-OD2 3.59Å; H183-D205 PolarHBondContact ND1-OD2 2.98Å; H183-S207 PolarHBondContact CE1-O 2.79Å; H183-W211 AromaticContact CD2-CZ2 3.97Å
184T97.4Very high97.3Very high130 Ų13044.1 Ų44.180%0.79827%0.266SS*.SBendtrans-106.9217956.40000113.2D205T184-D205 PolarHBondContact N-OD2 2.93Å; T184-D205 VanDerWaalsContact OG1-CB 3.27Å; T184-D205 WeakPolarHBondContact OG1-CB 3.16Å
185G97.7Very high97.3Very high17 Ų1747.7 Ų47.718%0.17528%0.281CS..SBendtrans-144.5177.8174.600000110.7G164 V187G164-G185 WeakPolarHBondContact CA-O 3.29Å; G185-V187 PolarHBondContact O-N 2.79Å
186D98.4Very high97.2Very high58 Ų5844.9 Ų44.931%0.3127%0.271SS..  trans-54.5127.4-177.4-59.917000110.9Y145 M188 A203 C204Y145-D186 WeakPolarHBondContact CE1-OD2 3.3Å; Y145-D186 VanDerWaalsContact OH-CB 3.3Å; Y145-D186 WeakPolarHBondContact OH-CB 3.36Å; Y145-D186 PolarHBondContact OH-OD2 2.74Å; D186-M188 HydrophobicContact CB-SD 4.36Å; D186-A203 CarbonylContact O-C 3.51Å; D186-A203 WeakPolarHBondContact O-CA 3.14Å; D186-A203 VanDerWaalsContact O-CB 3.28Å; D186-A203 WeakPolarHBondContact O-CB 3.44Å; D186-C204 HydrophobicContact CB-CB 4.38Å; D186-C204 PolarHBondContact O-N 3.31Å
187V98.7Very high97.2Very high0 Ų047.1 Ų47.10%028%0.281CS..EExtended strand (participates in β ladder)trans-84120.6176.6-169.40000107.4S147 T160 S161 H183 G185 A203S147-V187 WeakPolarHBondContact CB-O 3.1Å; S147-V187 PolarHBondContact OG-O 2.77Å; T160-V187 HydrophobicContact CG2-CB 4.17Å; T160-V187 HydrophobicContact CG2-CG1 3.41Å; T160-V187 VanDerWaalsContact CG2-CG1 3.41Å; S161-V187 PolarHBondContact O-N 3.18Å; S161-V187 VanDerWaalsContact O-N 3.14Å; H183-V187 HydrophobicContact CB-CG2 3.93Å; G185-V187 PolarHBondContact O-N 2.79Å; V187-A203 HydrophobicContact CG2-CB 4.41Å
188M98.6Very high97.2Very high45 Ų4544.5 Ų44.522%0.22227%0.269CS..EExtended strand (participates in β ladder)trans-97.6-34.1-170.2-65.8-58.7-73.700113S147 D186 G202 C204 I229S147-M188 WeakPolarHBondContact CB-O 3.48Å; D186-M188 HydrophobicContact CB-SD 4.36Å; M188-G202 PolarHBondContact N-O 2.87Å; M188-C204 VanDerWaalsContact CG-SG 3.59Å; M188-I229 WeakPolarHBondContact CB-O 3.27Å
189S98.1Very high97.3Very high11 Ų1143.5 Ų43.58%0.07726%0.26CS..EExtended strand (participates in β ladder)trans-150.1158.3-176.660.50000112.8S201 G202 N230 A231 I232S189-S201 VanDerWaalsContact O-CA 3.27Å; S189-S201 WeakPolarHBondContact O-CA 3.31Å; S189-G202 PolarHBondContact N-O 2.97Å; S189-G202 PolarHBondContact O-N 3.28Å; S189-N230 VanDerWaalsContact CB-O 3.32Å; S189-N230 WeakPolarHBondContact CB-O 3.16Å; S189-N230 PolarHBondContact OG-O 3.08Å; S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.28Å; S189-A231 WeakPolarHBondContact OG-CA 3.23Å; S189-I232 WeakPolarHBondContact OG-CG2 3.5Å; S189-I232 PolarHBondContact OG-N 2.96Å; S189-I232 VanDerWaalsContact OG-N 3.14Å
190L98.5Very high97.4Very high4 Ų440.7 Ų40.72%0.02124%0.241CC..EExtended strand (participates in β ladder)trans-139.7153.517376.594.9000111.2C148 R150 V158 T160 L192 F199 I200C148-L190 HydrophobicContact CB-CD2 4.27Å; C148-L190 HydrophobicContact CB-CG 4.34Å; R150-L190 HydrophobicContact CB-CD1 3.8Å; R150-L190 HydrophobicContact CG-CD1 3.58Å; R150-L190 HydrophobicContact CG-CG 4.34Å; V158-L190 HydrophobicContact CG1-CD1 4.44Å; V158-L190 HydrophobicContact CG1-CD2 4.05Å; T160-L190 HydrophobicContact CG2-CB 3.77Å; T160-L190 HydrophobicContact CG2-CD2 3.54Å; T160-L190 HydrophobicContact CG2-CG 4.23Å; L190-L192 HydrophobicContact CD1-CG 4.43Å; L190-F199 HydrophobicContact CB-CD2 4.33Å; L190-I200 CarbonylContact C-O 3.53Å; L190-I200 WeakPolarHBondContact CA-O 3.1Å
191S98.6Very high97.5Very high10 Ų1040.6 Ų40.67%0.0724%0.241CC..EExtended strand (participates in β ladder)trans-133.8132.6167.5-173.80000109.8F199 I200 Y234S191-F199 VanDerWaalsContact O-CA 3.3Å; S191-F199 WeakPolarHBondContact O-CA 3.47Å; S191-F199 WeakPolarHBondContact O-CB 3.49Å; S191-I200 PolarHBondContact N-O 3.43Å; S191-I200 PolarHBondContact O-N 3.32Å; S191-Y234 WeakPolarHBondContact O-CD2 3.37Å; S191-Y234 VanDerWaalsContact O-CE2 3.26Å; S191-Y234 WeakPolarHBondContact O-CE2 3.32Å; S191-Y234 PolarHBondContact OG-N 2.87Å; S191-Y234 VanDerWaalsContact OG-N 3.09Å
192L98.4Very high97.6Very high25 Ų2536 Ų3613%0.13121%0.212CC..EExtended strand (participates in β ladder)trans-77.2145.3170.5-64.7175.9000109.8R150 F151 V152 V158 L190 L196 F199 L213 Y234R150-L192 HydrophobicContact CB-CD1 3.7Å; R150-L192 HydrophobicContact CB-CG 3.92Å; F151-L192 VanDerWaalsContact O-CD1 3.23Å; F151-L192 WeakPolarHBondContact O-CD1 3.18Å; V152-L192 HydrophobicContact CG2-CD1 4.09Å; V152-L192 HydrophobicContact CG2-CD2 4.29Å; V158-L192 HydrophobicContact CB-CD2 4.43Å; V158-L192 HydrophobicContact CG2-CD2 3.98Å; L190-L192 HydrophobicContact CD1-CG 4.43Å; L192-L196 HydrophobicContact CB-CD2 4.1Å; L192-L196 HydrophobicContact CD1-CD2 4.05Å; L192-F199 HydrophobicContact CD2-CB 3.74Å; L192-L213 HydrophobicContact CD2-CD1 4.37Å; L192-Y234 WeakPolarHBondContact O-CD2 3.49Å
193A97.6Very high97.7Very high3 Ų334.1 Ų34.13%0.02519%0.193CC..  trans-70153.6171.300000110.7N195 L196 T198 Y234A193-N195 VanDerWaalsContact CB-OD1 3.29Å; A193-N195 WeakPolarHBondContact CB-OD1 3.14Å; A193-N195 PolarHBondContact O-N 2.9Å; A193-N195 VanDerWaalsContact O-N 3.12Å; A193-L196 WeakPolarHBondContact O-CA 3.33Å; A193-L196 PolarHBondContact O-N 3.5Å; A193-T198 VanDerWaalsContact CB-O 3.27Å; A193-T198 WeakPolarHBondContact CB-O 3.35Å; A193-T198 VanDerWaalsContact CB-OG1 3.29Å; A193-T198 WeakPolarHBondContact CB-OG1 3.18Å; A193-T198 PolarHBondContact N-O 2.81Å; A193-Y234 HydrophobicContact CB-CD1 4.5Å; A193-Y234 HydrophobicContact CB-CD2 4.27Å; A193-Y234 HydrophobicContact CB-CE1 4.02Å; A193-Y234 HydrophobicContact CB-CE2 3.78Å; A193-Y234 VanDerWaalsContact N-CE2 3.34Å
194P95.9Very high97.7Very high79 Ų7934.9 Ų34.951%0.51320%0.2SC..THydrogen-bonded Turntrans-57.3-27.9177.1-26.134.5000114.5L196P194-L196 VanDerWaalsContact C-N 3.33Å
195N94.5Very high97.8Very high90 Ų9030.4 Ų30.448%0.48117%0.171SC..THydrogen-bonded Turntrans-84.6-4.7176.569-0.1000113.8A193 Q197A193-N195 VanDerWaalsContact CB-OD1 3.29Å; A193-N195 WeakPolarHBondContact CB-OD1 3.14Å; A193-N195 PolarHBondContact O-N 2.9Å; A193-N195 VanDerWaalsContact O-N 3.12Å; N195-Q197 PolarHBondContact ND2-OE1 2.93Å; N195-Q197 PolarHBondContact O-N 3.22Å; N195-Q197 VanDerWaalsContact O-N 3.17Å; N195-Q197 PolarHBondContact OD1-N 3.48Å
196L95Very high97.8Very high74 Ų7430.7 Ų30.739%0.38717%0.171SC..SBendtrans56.325.3-178.6-53.5173.4000114.5V152 L192 A193 P194 L213V152-L196 HydrophobicContact CG1-CB 4.26Å; V152-L196 WeakPolarHBondContact O-CD1 3.35Å; L192-L196 HydrophobicContact CB-CD2 4.1Å; L192-L196 HydrophobicContact CD1-CD2 4.05Å; A193-L196 WeakPolarHBondContact O-CA 3.33Å; A193-L196 PolarHBondContact O-N 3.5Å; P194-L196 VanDerWaalsContact C-N 3.33Å; L196-L213 WeakPolarHBondContact O-CD1 3.42Å
197Q95.5Very high97.8Very high125 Ų12528.5 Ų28.558%0.58416%0.161SC*.SBendtrans-100.2-30.6177.4-66.7-180-8.300112.4N195 L213N195-Q197 PolarHBondContact ND2-OE1 2.93Å; N195-Q197 PolarHBondContact O-N 3.22Å; N195-Q197 VanDerWaalsContact O-N 3.17Å; N195-Q197 PolarHBondContact OD1-N 3.48Å; Q197-L213 WeakPolarHBondContact O-CB 3.37Å; Q197-L213 PolarHBondContact O-N 3.02Å
198T97.6Very high97.8Very high28 Ų2828.5 Ų28.517%0.17216%0.161CC..EExtended strand (participates in β ladder)trans-126.1163.1179.358.40000110.3A193 L210 W211 D212 Y234A193-T198 VanDerWaalsContact CB-O 3.27Å; A193-T198 WeakPolarHBondContact CB-O 3.35Å; A193-T198 VanDerWaalsContact CB-OG1 3.29Å; A193-T198 WeakPolarHBondContact CB-OG1 3.18Å; A193-T198 PolarHBondContact N-O 2.81Å; T198-L210 HydrophobicContact CG2-CD1 4.41Å; T198-W211 CarbonylContact C-O 3.52Å; T198-W211 WeakPolarHBondContact CA-O 3.29Å; T198-W211 WeakPolarHBondContact CB-O 3.48Å; T198-D212 HydrophobicContact CG2-CB 4.47Å; T198-Y234 PolarHBondContact OG1-OH 2.81Å; T198-Y234 VanDerWaalsContact OG1-OH 3.09Å
199F98.6Very high97.8Very high0 Ų027.5 Ų27.50%016%0.155CC..EExtended strand (participates in β ladder)trans-141.3159.5168.577.1-84.8000110V158 C166 F180 L190 S191 L192 W211 L213V158-F199 HydrophobicContact CG1-CD2 4.41Å; V158-F199 HydrophobicContact CG1-CE1 4.37Å; V158-F199 HydrophobicContact CG1-CE2 4.28Å; V158-F199 HydrophobicContact CG1-CZ 4.26Å; C166-F199 HydrophobicContact CB-CE2 4.02Å; C166-F199 HydrophobicContact CB-CZ 3.88Å; F180-F199 HydrophobicContact CB-CZ 4.21Å; F180-F199 AromaticContact CD1-CE1 3.86Å; F180-F199 HydrophobicContact CD1-CE1 3.86Å; F180-F199 HydrophobicContact CD1-CZ 4.03Å; F180-F199 AromaticContact CD2-CE1 3.87Å; F180-F199 HydrophobicContact CD2-CE1 3.87Å; F180-F199 AromaticContact CD2-CZ 3.72Å; F180-F199 HydrophobicContact CD2-CZ 3.72Å; F180-F199 AromaticContact CE1-CE1 3.7Å; F180-F199 HydrophobicContact CE1-CE1 3.7Å; F180-F199 HydrophobicContact CE1-CZ 4.32Å; F180-F199 AromaticContact CE2-CE1 3.74Å; F180-F199 HydrophobicContact CE2-CE1 3.74Å; F180-F199 HydrophobicContact CE2-CZ 4.06Å; F180-F199 AromaticContact CG-CE1 3.95Å; F180-F199 HydrophobicContact CG-CE1 3.95Å; F180-F199 AromaticContact CG-CZ 3.72Å; F180-F199 HydrophobicContact CG-CZ 3.72Å; F180-F199 AromaticContact CZ-CE1 3.68Å; F180-F199 HydrophobicContact CZ-CE1 3.68Å; F180-F199 HydrophobicContact CZ-CZ 4.37Å; L190-F199 HydrophobicContact CB-CD2 4.33Å; S191-F199 VanDerWaalsContact O-CA 3.3Å; S191-F199 WeakPolarHBondContact O-CA 3.47Å; S191-F199 WeakPolarHBondContact O-CB 3.49Å; L192-F199 HydrophobicContact CD2-CB 3.74Å; F199-W211 HydrophobicContact CD1-CB 3.73Å; F199-W211 HydrophobicContact CD1-CG 4.42Å; F199-W211 AromaticContact CD2-CD1 3.85Å; F199-W211 HydrophobicContact CE1-CB 3.32Å; F199-W211 AromaticContact CE1-CG 3.81Å; F199-W211 HydrophobicContact CE1-CG 3.81Å; F199-W211 HydrophobicContact CE2-CB 4.23Å; F199-W211 AromaticContact CE2-CD1 3.33Å; F199-W211 AromaticContact CE2-CG 3.9Å; F199-W211 HydrophobicContact CE2-CG 3.9Å; F199-W211 AromaticContact CE2-NE1 3.94Å; F199-W211 HydrophobicContact CG-CB 4.35Å; F199-W211 HydrophobicContact CZ-CB 3.59Å; F199-W211 AromaticContact CZ-CD1 3.44Å; F199-W211 VanDerWaalsContact CZ-CD1 3.44Å; F199-W211 HydrophobicContact CZ-CD2 4.29Å; F199-W211 AromaticContact CZ-CG 3.5Å; F199-W211 HydrophobicContact CZ-CG 3.5Å; F199-W211 VanDerWaalsContact CZ-CG 3.5Å; F199-W211 PolarHBondContact N-O 2.86Å; F199-W211 PolarHBondContact O-N 3.24Å; F199-L213 HydrophobicContact CD1-CD2 3.5Å; F199-L213 HydrophobicContact CD1-CG 3.98Å; F199-L213 HydrophobicContact CE1-CD2 3.8Å
200I98.7Very high97.8Very high0 Ų027.5 Ų27.50%015%0.154CC..EExtended strand (participates in β ladder)trans-114.5146.517356-172.4000109.5L190 S191 K209 L210 I232 Y234 F241L190-I200 CarbonylContact C-O 3.53Å; L190-I200 WeakPolarHBondContact CA-O 3.1Å; S191-I200 PolarHBondContact N-O 3.43Å; S191-I200 PolarHBondContact O-N 3.32Å; I200-K209 CarbonylContact C-O 3.5Å; I200-K209 WeakPolarHBondContact CA-O 3.38Å; I200-L210 HydrophobicContact CG2-CB 4.36Å; I200-L210 HydrophobicContact CG2-CD1 3.86Å; I200-I232 HydrophobicContact CB-CD1 3.74Å; I200-I232 HydrophobicContact CB-CG1 4.47Å; I200-I232 HydrophobicContact CD1-CD1 3.73Å; I200-I232 HydrophobicContact CD1-CG1 3.56Å; I200-I232 HydrophobicContact CG1-CD1 3.67Å; I200-I232 HydrophobicContact CG1-CG1 3.84Å; I200-I232 HydrophobicContact CG1-CG2 4.32Å; I200-Y234 HydrophobicContact CB-CE2 4.13Å; I200-Y234 HydrophobicContact CD1-CD1 4.42Å; I200-Y234 HydrophobicContact CD1-CD2 3.63Å; I200-Y234 HydrophobicContact CD1-CE2 3.78Å; I200-Y234 HydrophobicContact CD1-CG 3.99Å; I200-Y234 HydrophobicContact CG1-CD2 3.76Å; I200-Y234 HydrophobicContact CG1-CE2 3.57Å; I200-Y234 HydrophobicContact CG2-CE1 4.45Å; I200-Y234 HydrophobicContact CG2-CE2 3.85Å; I200-F241 HydrophobicContact CD1-CB 3.2Å; I200-F241 HydrophobicContact CD1-CD1 4.13Å; I200-F241 HydrophobicContact CD1-CD2 3.78Å; I200-F241 HydrophobicContact CD1-CG 3.45Å; I200-F241 VanDerWaalsContact CD1-CG 3.45Å; I200-F241 HydrophobicContact CG2-CD1 4.22Å; I200-F241 HydrophobicContact CG2-CE1 4.4Å; I200-F241 HydrophobicContact CG2-CG 4.5Å
201S98.8Very high97.8Very high0 Ų027.4 Ų27.40%015%0.153CC..EExtended strand (participates in β ladder)trans-126.7145.8172.657.50000110.9H183 S189 A208 K209 W211H183-S201 PolarHBondContact CD2-OG 2.81Å; H183-S201 PolarHBondContact NE2-OG 2.91Å; S189-S201 VanDerWaalsContact O-CA 3.27Å; S189-S201 WeakPolarHBondContact O-CA 3.31Å; S201-A208 CarbonylContact O-C 3.49Å; S201-A208 WeakPolarHBondContact O-CA 3.35Å; S201-K209 PolarHBondContact N-O 3.31Å; S201-K209 PolarHBondContact O-N 3.04Å; S201-W211 PolarHBondContact OG-NE1 3.14Å
202G98.6Very high97.7Very high0 Ų028.9 Ų28.90%016%0.161CC..EExtended strand (participates in β ladder)trans-117.7141.1170.600000110.3M188 S189 I229M188-G202 PolarHBondContact N-O 2.87Å; S189-G202 PolarHBondContact N-O 2.97Å; S189-G202 PolarHBondContact O-N 3.28Å; G202-I229 CarbonylContact C-O 3.57Å
203A98.7Very high97.6Very high0 Ų028.7 Ų28.70%016%0.16CC..EExtended strand (participates in β ladder)trans-137.8171.4-172.600000113.4H183 D186 V187 D205 A206 S207 I229H183-A203 HydrophobicContact CB-CB 4.3Å; H183-A203 VanDerWaalsContact ND1-CB 3.29Å; H183-A203 WeakPolarHBondContact ND1-CB 3.46Å; D186-A203 CarbonylContact O-C 3.51Å; D186-A203 WeakPolarHBondContact O-CA 3.14Å; D186-A203 VanDerWaalsContact O-CB 3.28Å; D186-A203 WeakPolarHBondContact O-CB 3.44Å; V187-A203 HydrophobicContact CG2-CB 4.41Å; A203-D205 PolarHBondContact O-N 2.86Å; A203-A206 PolarHBondContact O-N 2.76Å; A203-S207 PolarHBondContact N-O 3.28Å; A203-I229 PolarHBondContact O-N 3.25Å
204C98.6Very high97.5Very high34 Ų3439.9 Ų39.923%0.2320%0.201CC..THydrogen-bonded Turntrans-72.42.6173.2-62.90000113.9D186 M188 D228D186-C204 HydrophobicContact CB-CB 4.38Å; D186-C204 PolarHBondContact O-N 3.31Å; M188-C204 VanDerWaalsContact CG-SG 3.59Å; C204-D228 WeakPolarHBondContact CA-OD1 3.27Å; C204-D228 HydrophobicContact CB-CB 4.3Å; C204-D228 VanDerWaalsContact SG-CG 3.55Å; C204-D228 PolarHBondContact SG-OD2 3.28Å
205D97.8Very high97.4Very high36 Ų3639.4 Ų39.419%0.19319%0.194CC..THydrogen-bonded Turntrans-88.713.6169.363.918.5000113H183 T184 A203 S207H183-D205 VanDerWaalsContact CA-OD2 3.29Å; H183-D205 WeakPolarHBondContact CA-OD2 3.23Å; H183-D205 WeakPolarHBondContact CB-OD2 3.4Å; H183-D205 IonicContact CE1-OD1 3.36Å; H183-D205 IonicContact CG-OD2 3.73Å; H183-D205 IonicContact ND1-OD1 3.64Å; H183-D205 PolarHBondContact ND1-OD1 2.54Å; H183-D205 IonicContact ND1-OD2 3.59Å; H183-D205 PolarHBondContact ND1-OD2 2.98Å; T184-D205 PolarHBondContact N-OD2 2.93Å; T184-D205 VanDerWaalsContact OG1-CB 3.27Å; T184-D205 WeakPolarHBondContact OG1-CB 3.16Å; A203-D205 PolarHBondContact O-N 2.86Å; D205-S207 VanDerWaalsContact CG-OG 3.29Å; D205-S207 PolarHBondContact O-N 2.9Å; D205-S207 VanDerWaalsContact O-N 3.13Å; D205-S207 WeakPolarHBondContact OD1-CB 3.34Å; D205-S207 PolarHBondContact OD1-N 3.48Å; D205-S207 PolarHBondContact OD1-OG 2.99Å; D205-S207 PolarHBondContact OD2-OG 3.07Å
206A98.1Very high97.3Very high22 Ų2235.8 Ų35.818%0.18218%0.178CC..SBendtrans56.820.4-176.500000114.4A203 H225 S227A203-A206 PolarHBondContact O-N 2.76Å; A206-H225 HydrophobicContact CB-CB 4.35Å; A206-S227 WeakPolarHBondContact CA-O 3.47Å; A206-S227 VanDerWaalsContact CB-O 3.25Å; A206-S227 WeakPolarHBondContact CB-O 3.29Å
207S98Very high97.3Very high13 Ų1338 Ų389%0.09119%0.187CC..EExtended strand (participates in β ladder)trans-118.9145.417982.10000112.4H183 A203 D205 I229H183-S207 PolarHBondContact CE1-O 2.79Å; A203-S207 PolarHBondContact N-O 3.28Å; D205-S207 VanDerWaalsContact CG-OG 3.29Å; D205-S207 PolarHBondContact O-N 2.9Å; D205-S207 VanDerWaalsContact O-N 3.13Å; D205-S207 WeakPolarHBondContact OD1-CB 3.34Å; D205-S207 PolarHBondContact OD1-N 3.48Å; D205-S207 PolarHBondContact OD1-OG 2.99Å; D205-S207 PolarHBondContact OD2-OG 3.07Å; S207-I229 VanDerWaalsContact C-CD1 3.44Å
208A98.7Very high97.4Very high0 Ų034.2 Ų34.20%017%0.173CC..EExtended strand (participates in β ladder)trans-102143.2164.200000109.9S201 T221 F222 I229 I232 F241 T243S201-A208 CarbonylContact O-C 3.49Å; S201-A208 WeakPolarHBondContact O-CA 3.35Å; A208-T221 CarbonylContact O-C 3.57Å; A208-T221 WeakPolarHBondContact O-CA 3.29Å; A208-F222 HydrophobicContact CB-CB 4.27Å; A208-F222 PolarHBondContact N-O 2.93Å; A208-F222 PolarHBondContact O-N 3.4Å; A208-I229 HydrophobicContact CB-CD1 4.19Å; A208-I232 HydrophobicContact CB-CD1 3.79Å; A208-F241 HydrophobicContact CB-CE2 3.81Å; A208-F241 HydrophobicContact CB-CZ 4.17Å; A208-T243 HydrophobicContact CB-CG2 4.26Å
209K98.7Very high97.4Very high23 Ų2337.9 Ų37.910%0.119%0.187CC..EExtended strand (participates in β ladder)trans-126141.6179.1-69.9179.8-173.2-81.80111.2G182 I200 S201 W211 Q220 T221G182-K209 WeakPolarHBondContact O-CE 3.29Å; G182-K209 PolarHBondContact O-NZ 3.46Å; I200-K209 CarbonylContact C-O 3.5Å; I200-K209 WeakPolarHBondContact CA-O 3.38Å; S201-K209 PolarHBondContact N-O 3.31Å; S201-K209 PolarHBondContact O-N 3.04Å; K209-W211 HydrophobicContact CB-CZ2 3.73Å; K209-W211 HydrophobicContact CD-CH2 4Å; K209-W211 HydrophobicContact CD-CZ2 3.5Å; K209-W211 VanDerWaalsContact CD-CZ2 3.5Å; K209-W211 HydrophobicContact CG-CZ2 4.25Å; K209-Q220 WeakPolarHBondContact CA-O 3.37Å; K209-T221 HydrophobicContact CG-CG2 4.11Å; K209-T221 PolarHBondContact NZ-OG1 3.15Å
210L98.6Very high97.4Very high11 Ų1139.9 Ų39.96%0.05820%0.196CC..EExtended strand (participates in β ladder)trans-101.3128.9172.7173.967.2000109.4T198 I200 C218 K219 Q220 F222 Y234 I255T198-L210 HydrophobicContact CG2-CD1 4.41Å; I200-L210 HydrophobicContact CG2-CB 4.36Å; I200-L210 HydrophobicContact CG2-CD1 3.86Å; L210-C218 CarbonylContact O-C 3.57Å; L210-C218 WeakPolarHBondContact O-CA 3.5Å; L210-K219 HydrophobicContact CD2-CB 4.17Å; L210-K219 HydrophobicContact CG-CB 4.25Å; L210-K219 PolarHBondContact O-N 2.82Å; L210-Q220 HydrophobicContact CB-CB 4.22Å; L210-Q220 PolarHBondContact N-O 3.43Å; L210-F222 HydrophobicContact CB-CE2 4.03Å; L210-Y234 WeakPolarHBondContact CD1-OH 3.44Å; L210-I255 HydrophobicContact CD2-CD1 4.46Å; L210-I255 HydrophobicContact CD2-CG2 3.95Å
211W98.5Very high97.4Very high2 Ų242.3 Ų42.31%0.00821%0.211CC..EExtended strand (participates in β ladder)trans-123.7143.7-177.1-51.191.9000110.8F180 T181 H183 T198 F199 S201 K209 Q217 C218F180-W211 HydrophobicContact CB-CD2 4Å; F180-W211 HydrophobicContact CB-CE3 3.72Å; F180-W211 HydrophobicContact CB-CH2 4.3Å; F180-W211 HydrophobicContact CB-CZ3 3.87Å; F180-W211 HydrophobicContact CD1-CB 3.98Å; F180-W211 HydrophobicContact CD1-CD2 4.17Å; F180-W211 AromaticContact CD1-CE3 3.82Å; F180-W211 HydrophobicContact CD1-CE3 3.82Å; F180-W211 HydrophobicContact CD1-CG 4.27Å; F180-W211 HydrophobicContact CE1-CB 4.27Å; F180-W211 HydrophobicContact CG-CD2 4.43Å; F180-W211 HydrophobicContact CG-CE3 4.23Å; T181-W211 WeakPolarHBondContact O-CH2 3.21Å; H183-W211 AromaticContact CD2-CZ2 3.97Å; T198-W211 CarbonylContact C-O 3.52Å; T198-W211 WeakPolarHBondContact CA-O 3.29Å; T198-W211 WeakPolarHBondContact CB-O 3.48Å; F199-W211 HydrophobicContact CD1-CB 3.73Å; F199-W211 HydrophobicContact CD1-CG 4.42Å; F199-W211 AromaticContact CD2-CD1 3.85Å; F199-W211 HydrophobicContact CE1-CB 3.32Å; F199-W211 AromaticContact CE1-CG 3.81Å; F199-W211 HydrophobicContact CE1-CG 3.81Å; F199-W211 HydrophobicContact CE2-CB 4.23Å; F199-W211 AromaticContact CE2-CD1 3.33Å; F199-W211 AromaticContact CE2-CG 3.9Å; F199-W211 HydrophobicContact CE2-CG 3.9Å; F199-W211 AromaticContact CE2-NE1 3.94Å; F199-W211 HydrophobicContact CG-CB 4.35Å; F199-W211 HydrophobicContact CZ-CB 3.59Å; F199-W211 AromaticContact CZ-CD1 3.44Å; F199-W211 VanDerWaalsContact CZ-CD1 3.44Å; F199-W211 HydrophobicContact CZ-CD2 4.29Å; F199-W211 AromaticContact CZ-CG 3.5Å; F199-W211 HydrophobicContact CZ-CG 3.5Å; F199-W211 VanDerWaalsContact CZ-CG 3.5Å; F199-W211 PolarHBondContact N-O 2.86Å; F199-W211 PolarHBondContact O-N 3.24Å; S201-W211 PolarHBondContact OG-NE1 3.14Å; K209-W211 HydrophobicContact CB-CZ2 3.73Å; K209-W211 HydrophobicContact CD-CH2 4Å; K209-W211 HydrophobicContact CD-CZ2 3.5Å; K209-W211 VanDerWaalsContact CD-CZ2 3.5Å; K209-W211 HydrophobicContact CG-CZ2 4.25Å; W211-Q217 WeakPolarHBondContact CA-O 3.31Å; W211-C218 HydrophobicContact CD2-CB 4.36Å; W211-C218 HydrophobicContact CE3-CB 3.66Å; W211-C218 HydrophobicContact CH2-CB 3.99Å; W211-C218 HydrophobicContact CZ3-CB 3.47Å; W211-C218 VanDerWaalsContact CZ3-CB 3.47Å
212D97.4Very high97.4Very high42 Ų4242.3 Ų42.323%0.22521%0.211CC..EExtended strand (participates in β ladder)trans-98.7122.8170.8179.6-30.2000109.4F180 T198 R214 D215 G216 Q217 K219F180-D212 WeakPolarHBondContact CE1-O 3.39Å; T198-D212 HydrophobicContact CG2-CB 4.47Å; D212-R214 PolarHBondContact O-N 3.19Å; D212-R214 WeakPolarHBondContact OD1-CB 3.32Å; D212-R214 PolarHBondContact OD1-N 2.79Å; D212-D215 WeakPolarHBondContact CB-OD1 3.39Å; D212-G216 PolarHBondContact O-N 2.83Å; D212-Q217 PolarHBondContact N-O 3.29Å; D212-Q217 VanDerWaalsContact N-O 3.16Å; D212-K219 HydrophobicContact CB-CD 4.49Å; D212-K219 VanDerWaalsContact CB-CE 3.49Å; D212-K219 HydrophobicContact CB-CG 4.18Å
213L96.1Very high97.2Very high20 Ų2045.7 Ų45.711%0.10523%0.233CC..THydrogen-bonded Turntrans-67-25.1-175.1-73.1169.9000112.7V152 V158 L168 F180 L192 L196 Q197 F199V152-L213 HydrophobicContact CG2-CD1 4.27Å; V158-L213 HydrophobicContact CG2-CD2 3.7Å; L168-L213 HydrophobicContact CD1-CD2 4.43Å; L168-L213 HydrophobicContact CD2-CD2 4.49Å; F180-L213 HydrophobicContact CE2-CD2 4.42Å; F180-L213 HydrophobicContact CZ-CD2 3.91Å; L192-L213 HydrophobicContact CD2-CD1 4.37Å; L196-L213 WeakPolarHBondContact O-CD1 3.42Å; Q197-L213 WeakPolarHBondContact O-CB 3.37Å; Q197-L213 PolarHBondContact O-N 3.02Å; F199-L213 HydrophobicContact CD1-CD2 3.5Å; F199-L213 HydrophobicContact CD1-CG 3.98Å; F199-L213 HydrophobicContact CE1-CD2 3.8Å
214R94.3Very high97Very high239 Ų23947.1 Ų47.190%0.90225%0.248SC*.THydrogen-bonded Turntrans-83.2-40.7-174.3-177.2179.9174-174.2-1.7112D212D212-R214 PolarHBondContact O-N 3.19Å; D212-R214 WeakPolarHBondContact OD1-CB 3.32Å; D212-R214 PolarHBondContact OD1-N 2.79Å
215D93.6Very high97Very high68 Ų6846.2 Ų46.236%0.36424%0.24SC..THydrogen-bonded Turntrans-98.6-12.3-177.771.511.3000114D212 Q217 K219D212-D215 WeakPolarHBondContact CB-OD1 3.39Å; D215-Q217 VanDerWaalsContact C-N 3.28Å; D215-Q217 PolarHBondContact O-N 3.29Å; D215-Q217 WeakPolarHBondContact OD1-CB 3.48Å; D215-Q217 PolarHBondContact OD1-N 2.85Å; D215-K219 WeakPolarHBondContact OD2-CE 3.28Å; D215-K219 IonicContact OD2-NZ 3.47Å; D215-K219 PolarHBondContact OD2-NZ 2.77Å
216G93.4Very high97Very high14 Ų1452.7 Ų52.714%0.14427%0.269CS..  trans77.11117800000114.1D212D212-G216 PolarHBondContact O-N 2.83Å
217Q95Very high97Very high121 Ų12153.6 Ų53.657%0.56528%0.275SS*.  trans-107.8148.6-170.4-60.6-60.6-47.200113.2W211 D212 D215 K219W211-Q217 WeakPolarHBondContact CA-O 3.31Å; D212-Q217 PolarHBondContact N-O 3.29Å; D212-Q217 VanDerWaalsContact N-O 3.16Å; D215-Q217 VanDerWaalsContact C-N 3.28Å; D215-Q217 PolarHBondContact O-N 3.29Å; D215-Q217 WeakPolarHBondContact OD1-CB 3.48Å; D215-Q217 PolarHBondContact OD1-N 2.85Å; Q217-K219 PolarHBondContact O-N 2.67Å
218C97.8Very high97Very high45 Ų4555.5 Ų55.530%0.30428%0.283SS..EExtended strand (participates in β ladder)trans-72.7123.2167.6-1760000109.4L210 W211 Q220L210-C218 CarbonylContact O-C 3.57Å; L210-C218 WeakPolarHBondContact O-CA 3.5Å; W211-C218 HydrophobicContact CD2-CB 4.36Å; W211-C218 HydrophobicContact CE3-CB 3.66Å; W211-C218 HydrophobicContact CH2-CB 3.99Å; W211-C218 HydrophobicContact CZ3-CB 3.47Å; W211-C218 VanDerWaalsContact CZ3-CB 3.47Å; C218-Q220 PolarHBondContact SG-O 3.34Å; C218-Q220 VanDerWaalsContact SG-O 3.33Å
219K97.8Very high97Very high105 Ų10555.5 Ų55.546%0.45728%0.283SS..EExtended strand (participates in β ladder)trans-89.6-42177.1-61.3-60.3-179.4179.20112.5L210 D212 D215 Q217L210-K219 HydrophobicContact CD2-CB 4.17Å; L210-K219 HydrophobicContact CG-CB 4.25Å; L210-K219 PolarHBondContact O-N 2.82Å; D212-K219 HydrophobicContact CB-CD 4.49Å; D212-K219 VanDerWaalsContact CB-CE 3.49Å; D212-K219 HydrophobicContact CB-CG 4.18Å; D215-K219 WeakPolarHBondContact OD2-CE 3.28Å; D215-K219 IonicContact OD2-NZ 3.47Å; D215-K219 PolarHBondContact OD2-NZ 2.77Å; Q217-K219 PolarHBondContact O-N 2.67Å
220Q98.1Very high97Very high43 Ų4355.9 Ų55.920%0.20129%0.287CS..EExtended strand (participates in β ladder)trans-145.8151.4-176.2-71.4173.7-50.400110.7K209 L210 C218 F222 I255 D258K209-Q220 WeakPolarHBondContact CA-O 3.37Å; L210-Q220 HydrophobicContact CB-CB 4.22Å; L210-Q220 PolarHBondContact N-O 3.43Å; C218-Q220 PolarHBondContact SG-O 3.34Å; C218-Q220 VanDerWaalsContact SG-O 3.33Å; Q220-F222 HydrophobicContact CB-CD2 4.4Å; Q220-F222 HydrophobicContact CB-CE2 3.61Å; Q220-F222 HydrophobicContact CB-CZ 3.77Å; Q220-F222 HydrophobicContact CG-CZ 4.44Å; Q220-I255 PolarHBondContact NE2-O 2.99Å; Q220-I255 PolarHBondContact OE1-O 2.98Å; Q220-D258 VanDerWaalsContact CD-OD1 3.32Å; Q220-D258 WeakPolarHBondContact CG-OD1 3.28Å; Q220-D258 PolarHBondContact NE2-OD1 3.21Å
221T98.2Very high97Very high50 Ų5055.6 Ų55.631%0.30729%0.286SS..EExtended strand (participates in β ladder)trans-126.8125171.9-62.20000108.8R22 A208 K209 P223R22-T221 PolarHBondContact NH2-O 3.4Å; A208-T221 CarbonylContact O-C 3.57Å; A208-T221 WeakPolarHBondContact O-CA 3.29Å; K209-T221 HydrophobicContact CG-CG2 4.11Å; K209-T221 PolarHBondContact NZ-OG1 3.15Å; T221-P223 VanDerWaalsContact O-CD 3.22Å; T221-P223 WeakPolarHBondContact O-CD 3.28Å
222F98.4Very high97Very high1 Ų156 Ų560%0.00429%0.288CS..EExtended strand (participates in β ladder)trans-108.196.6-175.9-57.2-93.2000109.2A208 L210 Q220 F241 F253 I255A208-F222 HydrophobicContact CB-CB 4.27Å; A208-F222 PolarHBondContact N-O 2.93Å; A208-F222 PolarHBondContact O-N 3.4Å; L210-F222 HydrophobicContact CB-CE2 4.03Å; Q220-F222 HydrophobicContact CB-CD2 4.4Å; Q220-F222 HydrophobicContact CB-CE2 3.61Å; Q220-F222 HydrophobicContact CB-CZ 3.77Å; Q220-F222 HydrophobicContact CG-CZ 4.44Å; F222-F241 HydrophobicContact CB-CZ 4.12Å; F222-F241 HydrophobicContact CD1-CE1 4.32Å; F222-F241 HydrophobicContact CD1-CZ 4.06Å; F222-F241 AromaticContact CD2-CE1 3.9Å; F222-F241 HydrophobicContact CD2-CE1 3.9Å; F222-F241 AromaticContact CD2-CZ 3.5Å; F222-F241 HydrophobicContact CD2-CZ 3.5Å; F222-F241 VanDerWaalsContact CD2-CZ 3.5Å; F222-F241 HydrophobicContact CE1-CE1 4.12Å; F222-F241 HydrophobicContact CE1-CZ 4.33Å; F222-F241 AromaticContact CE2-CE1 3.71Å; F222-F241 HydrophobicContact CE2-CE1 3.71Å; F222-F241 AromaticContact CE2-CZ 3.82Å; F222-F241 HydrophobicContact CE2-CZ 3.82Å; F222-F241 HydrophobicContact CG-CE1 4.21Å; F222-F241 AromaticContact CG-CZ 3.63Å; F222-F241 HydrophobicContact CG-CZ 3.63Å; F222-F241 AromaticContact CZ-CE1 3.82Å; F222-F241 HydrophobicContact CZ-CE1 3.82Å; F222-F241 HydrophobicContact CZ-CZ 4.23Å; F222-F253 HydrophobicContact CB-CD1 3.87Å; F222-F253 HydrophobicContact CB-CE1 4Å; F222-F253 HydrophobicContact CB-CG 4.39Å; F222-F253 HydrophobicContact CD1-CB 4.26Å; F222-F253 AromaticContact CD1-CD1 3.96Å; F222-F253 HydrophobicContact CD1-CD1 3.96Å; F222-F253 HydrophobicContact CD1-CG 4.4Å; F222-F253 HydrophobicContact CG-CD1 4.27Å; F222-I255 HydrophobicContact CZ-CG1 4.4Å
223P96.4Very high97.1Very high71 Ų7156.2 Ų56.246%0.46129%0.289SS..EExtended strand (participates in β ladder)trans-77.6159.7165.935.4-34.5000110R22 T221R22-P223 VanDerWaalsContact NH1-CG 3.29Å; T221-P223 VanDerWaalsContact O-CD 3.22Å; T221-P223 WeakPolarHBondContact O-CD 3.28Å
224G94Very high97.2Very high30 Ų3055.9 Ų55.931%0.30929%0.286SS..  trans168.7-47.6170.700000111R251G224-R251 PolarHBondContact O-NH1 2.82Å; G224-R251 PolarHBondContact O-NH2 3.29Å
225H98.1Very high97.4Very high14 Ų1446.2 Ų46.27%0.06525%0.251CS..  trans-61.7152.7179.3-78.4-68000112.9A206 I229 T243 S245 D247 T249 R251A206-H225 HydrophobicContact CB-CB 4.35Å; H225-I229 HydrophobicContact CB-CD1 4.5Å; H225-I229 HydrophobicContact CB-CG1 4.22Å; H225-T243 WeakPolarHBondContact NE2-CB 3.2Å; H225-T243 PolarHBondContact NE2-OG1 3.11Å; H225-S245 VanDerWaalsContact CE1-CB 3.41Å; H225-S245 WeakPolarHBondContact CE1-CB 3.13Å; H225-S245 WeakPolarHBondContact ND1-CB 3.44Å; H225-D247 WeakPolarHBondContact CA-OD2 3.33Å; H225-D247 IonicContact CE1-OD1 3.49Å; H225-D247 IonicContact CE1-OD2 2.86Å; H225-D247 IonicContact CG-OD2 3.55Å; H225-D247 IonicContact ND1-OD1 3.09Å; H225-D247 PolarHBondContact ND1-OD1 2.81Å; H225-D247 IonicContact ND1-OD2 3.31Å; H225-D247 PolarHBondContact ND1-OD2 2.9Å; H225-T249 PolarHBondContact CE1-O 3.38Å; H225-T249 PolarHBondContact CE1-OG1 3.09Å; H225-T249 PolarHBondContact ND1-OG1 3.02Å; H225-R251 VanDerWaalsContact CE1-CD 3.43Å; H225-R251 WeakPolarHBondContact CE1-CD 3.44Å; H225-R251 PolarHBondContact ND1-NE 2.93Å
226E97.7Very high97.5Very high172 Ų17245.8 Ų45.880%0.80425%0.252SS*.SBendtrans-95.9-10.2177.4-60.7-174176.100112.6D247E226-D247 HydrophobicContact CB-CB 4.13Å; E226-D247 PolarHBondContact N-OD2 3.25Å
227S98.2Very high97.7Very high42 Ų4249.4 Ų49.429%0.29427%0.268SS..SBendtrans-149.5-169-177.6-163.10000111.3A206 S245A206-S227 WeakPolarHBondContact CA-O 3.47Å; A206-S227 VanDerWaalsContact CB-O 3.25Å; A206-S227 WeakPolarHBondContact CB-O 3.29Å; S227-S245 PolarHBondContact O-OG 3.29Å
228D98.5Very high97.8Very high52 Ų5244.5 Ų44.528%0.27825%0.249SC..  trans-61.4137.2-170.3-63.11.6000111.4C204 N230 S245 D246C204-D228 WeakPolarHBondContact CA-OD1 3.27Å; C204-D228 HydrophobicContact CB-CB 4.3Å; C204-D228 VanDerWaalsContact SG-CG 3.55Å; C204-D228 PolarHBondContact SG-OD2 3.28Å; D228-N230 PolarHBondContact O-N 2.9Å; D228-S245 CarbonylContact O-C 3.59Å; D228-S245 WeakPolarHBondContact O-CA 3.48Å; D228-S245 WeakPolarHBondContact O-CB 3.35Å; D228-S245 PolarHBondContact O-OG 3.06Å; D228-D246 PolarHBondContact O-N 2.88Å
229I98.8Very high97.8Very high0 Ų046.9 Ų46.90%026%0.257CS..EExtended strand (participates in β ladder)trans-93.596.9174.3-56.9-179.7000108.6M188 G202 A203 S207 A208 H225 A231 T243M188-I229 WeakPolarHBondContact CB-O 3.27Å; G202-I229 CarbonylContact C-O 3.57Å; A203-I229 PolarHBondContact O-N 3.25Å; S207-I229 VanDerWaalsContact C-CD1 3.44Å; A208-I229 HydrophobicContact CB-CD1 4.19Å; H225-I229 HydrophobicContact CB-CD1 4.5Å; H225-I229 HydrophobicContact CB-CG1 4.22Å; I229-A231 WeakPolarHBondContact CG2-O 3.44Å; I229-T243 HydrophobicContact CD1-CG2 4.35Å; I229-T243 HydrophobicContact CG2-CG2 3.86Å
230N98.6Very high97.8Very high31 Ų3142.6 Ų42.617%0.16624%0.241CC..EExtended strand (participates in β ladder)trans-74.6-32.5-179.1-65.1-41.2000113.1S189 D228 G244 D246 I273S189-N230 VanDerWaalsContact CB-O 3.32Å; S189-N230 WeakPolarHBondContact CB-O 3.16Å; S189-N230 PolarHBondContact OG-O 3.08Å; D228-N230 PolarHBondContact O-N 2.9Å; N230-G244 PolarHBondContact N-O 3.14Å; N230-D246 VanDerWaalsContact ND2-CG 3.3Å; N230-D246 PolarHBondContact ND2-OD1 2.81Å; N230-I273 VanDerWaalsContact CB-O 3.29Å; N230-I273 WeakPolarHBondContact CB-O 3.49Å; N230-I273 PolarHBondContact ND2-O 3.1Å
231A98.6Very high97.8Very high6 Ų640.6 Ų40.65%0.0523%0.231CC..EExtended strand (participates in β ladder)trans-136.8143-172.400000112.1S189 I229 T243 G244 S275 V276S189-A231 VanDerWaalsContact OG-C 3.31Å; S189-A231 VanDerWaalsContact OG-CA 3.28Å; S189-A231 WeakPolarHBondContact OG-CA 3.23Å; I229-A231 WeakPolarHBondContact CG2-O 3.44Å; A231-T243 CarbonylContact O-C 3.54Å; A231-T243 VanDerWaalsContact O-CA 3.24Å; A231-T243 WeakPolarHBondContact O-CA 3.39Å; A231-G244 PolarHBondContact N-O 3.34Å; A231-G244 VanDerWaalsContact N-O 3.17Å; A231-G244 PolarHBondContact O-N 2.76Å; A231-S275 VanDerWaalsContact CB-CA 3.5Å; A231-V276 HydrophobicContact CB-CG1 4.44Å; A231-V276 HydrophobicContact CB-CG2 3.83Å
232I98.7Very high97.8Very high9 Ų938.2 Ų38.25%0.04622%0.217CC..EExtended strand (participates in β ladder)trans-145.1140.7177.8-161166.9000110.3S189 I200 A208 F241 A242 T243S189-I232 WeakPolarHBondContact OG-CG2 3.5Å; S189-I232 PolarHBondContact OG-N 2.96Å; S189-I232 VanDerWaalsContact OG-N 3.14Å; I200-I232 HydrophobicContact CB-CD1 3.74Å; I200-I232 HydrophobicContact CB-CG1 4.47Å; I200-I232 HydrophobicContact CD1-CD1 3.73Å; I200-I232 HydrophobicContact CD1-CG1 3.56Å; I200-I232 HydrophobicContact CG1-CD1 3.67Å; I200-I232 HydrophobicContact CG1-CG1 3.84Å; I200-I232 HydrophobicContact CG1-CG2 4.32Å; A208-I232 HydrophobicContact CB-CD1 3.79Å; I232-F241 HydrophobicContact CD1-CD2 3.95Å; I232-F241 HydrophobicContact CD1-CE2 4.05Å; I232-F241 HydrophobicContact CG1-CD2 4.02Å; I232-A242 CarbonylContact C-O 3.5Å; I232-A242 WeakPolarHBondContact CA-O 3.36Å; I232-T243 HydrophobicContact CB-CG2 4.42Å; I232-T243 HydrophobicContact CD1-CG2 3.91Å; I232-T243 HydrophobicContact CG1-CG2 3.78Å
233I98.6Very high97.8Very high47 Ų4738.1 Ų38.124%0.24122%0.216CC..EExtended strand (participates in β ladder)trans-147.7134.1179.5-166.469000111.3F241 A242 V276 F278I233-F241 CarbonylContact O-C 3.54Å; I233-F241 VanDerWaalsContact O-CA 3.25Å; I233-F241 WeakPolarHBondContact O-CA 3.3Å; I233-F241 VanDerWaalsContact O-CB 3.26Å; I233-F241 WeakPolarHBondContact O-CB 3.3Å; I233-A242 HydrophobicContact CG2-CB 4.09Å; I233-A242 PolarHBondContact N-O 2.51Å; I233-A242 PolarHBondContact O-N 3.12Å; I233-V276 HydrophobicContact CB-CG2 4.08Å; I233-V276 HydrophobicContact CG2-CB 4.2Å; I233-V276 HydrophobicContact CG2-CG2 3.62Å; I233-F278 HydrophobicContact CG2-CD2 3.79Å; I233-F278 HydrophobicContact CG2-CE2 3.87Å
234Y98.5Very high98Very high13 Ų1334.8 Ų34.85%0.05119%0.194CC..EExtended strand (participates in β ladder)trans-64.8143.4170.5-95.5-80.6000111.5S191 L192 A193 T198 I200 L210 I255S191-Y234 WeakPolarHBondContact O-CD2 3.37Å; S191-Y234 VanDerWaalsContact O-CE2 3.26Å; S191-Y234 WeakPolarHBondContact O-CE2 3.32Å; S191-Y234 PolarHBondContact OG-N 2.87Å; S191-Y234 VanDerWaalsContact OG-N 3.09Å; L192-Y234 WeakPolarHBondContact O-CD2 3.49Å; A193-Y234 HydrophobicContact CB-CD1 4.5Å; A193-Y234 HydrophobicContact CB-CD2 4.27Å; A193-Y234 HydrophobicContact CB-CE1 4.02Å; A193-Y234 HydrophobicContact CB-CE2 3.78Å; A193-Y234 VanDerWaalsContact N-CE2 3.34Å; T198-Y234 PolarHBondContact OG1-OH 2.81Å; T198-Y234 VanDerWaalsContact OG1-OH 3.09Å; I200-Y234 HydrophobicContact CB-CE2 4.13Å; I200-Y234 HydrophobicContact CD1-CD1 4.42Å; I200-Y234 HydrophobicContact CD1-CD2 3.63Å; I200-Y234 HydrophobicContact CD1-CE2 3.78Å; I200-Y234 HydrophobicContact CD1-CG 3.99Å; I200-Y234 HydrophobicContact CG1-CD2 3.76Å; I200-Y234 HydrophobicContact CG1-CE2 3.57Å; I200-Y234 HydrophobicContact CG2-CE1 4.45Å; I200-Y234 HydrophobicContact CG2-CE2 3.85Å; L210-Y234 WeakPolarHBondContact CD1-OH 3.44Å; Y234-I255 HydrophobicContact CE1-CD1 3.85Å
235F98.3Very high98.2Very high37 Ų3733.3 Ų33.316%0.16218%0.18CC..  trans-68.8147.6163.7-168.2-92.1000109.5N237 G238 S240 F278 G282 T299F235-N237 HydrophobicContact CD1-CB 4.16Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.29Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.27Å; F235-N237 HydrophobicContact CE1-CB 4.44Å; F235-N237 PolarHBondContact O-N 3.3Å; F235-G238 PolarHBondContact O-N 3.39Å; F235-S240 WeakPolarHBondContact CB-O 3.15Å; F235-S240 PolarHBondContact N-O 3.32Å; F235-F278 HydrophobicContact CB-CD2 4.48Å; F235-F278 HydrophobicContact CB-CE2 4.18Å; F235-F278 AromaticContact CD2-CD1 3.97Å; F235-F278 HydrophobicContact CD2-CD1 3.97Å; F235-F278 HydrophobicContact CD2-CD2 4.2Å; F235-F278 AromaticContact CD2-CE1 3.72Å; F235-F278 HydrophobicContact CD2-CE1 3.72Å; F235-F278 AromaticContact CD2-CE2 3.96Å; F235-F278 HydrophobicContact CD2-CE2 3.96Å; F235-F278 HydrophobicContact CD2-CG 4.2Å; F235-F278 AromaticContact CD2-CZ 3.71Å; F235-F278 HydrophobicContact CD2-CZ 3.71Å; F235-F278 HydrophobicContact CE2-CD1 4.19Å; F235-F278 HydrophobicContact CE2-CE1 4.07Å; F235-F278 HydrophobicContact CE2-CZ 4.49Å; F235-G282 VanDerWaalsContact CE2-CA 3.48Å; F235-G282 WeakPolarHBondContact CE2-O 3.23Å; F235-T299 HydrophobicContact CE2-CG2 4.45Å
236P96.9Very high98.2Very high58 Ų5835.9 Ų35.938%0.37719%0.194SC..THydrogen-bonded Turntrans-54.4-26-173.2-30.936000116.5F278P236-F278 HydrophobicContact CG-CB 4.32Å
237N96.4Very high98.2Very high91 Ų9129.1 Ų29.149%0.48716%0.163SC..THydrogen-bonded Turntrans-84.8-8.5178.173.25000114.4F235 M239F235-N237 HydrophobicContact CD1-CB 4.16Å; F235-N237 VanDerWaalsContact CD1-CG 3.48Å; F235-N237 VanDerWaalsContact CD1-OD1 3.29Å; F235-N237 WeakPolarHBondContact CD1-OD1 3.27Å; F235-N237 HydrophobicContact CE1-CB 4.44Å; F235-N237 PolarHBondContact O-N 3.3Å; N237-M239 VanDerWaalsContact C-N 3.31Å; N237-M239 PolarHBondContact O-N 2.83Å; N237-M239 WeakPolarHBondContact OD1-CB 3.34Å; N237-M239 PolarHBondContact OD1-N 2.6Å
238G96.9Very high98.2Very high17 Ų1727.5 Ų27.518%0.17515%0.152CC..SBendtrans75.94.2-178.900000116.5F235F235-G238 PolarHBondContact O-N 3.39Å
239M97.5Very high98.2Very high96 Ų9625.8 Ų25.847%0.47314%0.144SC..SBendtrans-99.4-12.1-177.8-64.4-67.3172.800113.7N237 I255N237-M239 VanDerWaalsContact C-N 3.31Å; N237-M239 PolarHBondContact O-N 2.83Å; N237-M239 WeakPolarHBondContact OD1-CB 3.34Å; N237-M239 PolarHBondContact OD1-N 2.6Å; M239-I255 WeakPolarHBondContact O-CB 3.26Å; M239-I255 WeakPolarHBondContact O-CG1 3.39Å; M239-I255 PolarHBondContact O-N 2.87Å
240S98Very high98.1Very high15 Ų1525.8 Ų25.811%0.10514%0.144CC..EExtended strand (participates in β ladder)trans-141.3167.3-178.3-43.70000109.1F235 F253 D254F235-S240 WeakPolarHBondContact CB-O 3.15Å; F235-S240 PolarHBondContact N-O 3.32Å; S240-F253 CarbonylContact C-O 3.55Å; S240-F253 WeakPolarHBondContact CA-O 3.44Å; S240-F253 WeakPolarHBondContact CB-O 3.19Å; S240-D254 PolarHBondContact OG-OD2 3.28Å
241F98.7Very high98.1Very high0 Ų025.5 Ų25.50%014%0.14CC..EExtended strand (participates in β ladder)trans-153.5154.7176.162.6-90.3000111.5I200 A208 F222 I232 I233 T243 L252 F253 I255I200-F241 HydrophobicContact CD1-CB 3.2Å; I200-F241 HydrophobicContact CD1-CD1 4.13Å; I200-F241 HydrophobicContact CD1-CD2 3.78Å; I200-F241 HydrophobicContact CD1-CG 3.45Å; I200-F241 VanDerWaalsContact CD1-CG 3.45Å; I200-F241 HydrophobicContact CG2-CD1 4.22Å; I200-F241 HydrophobicContact CG2-CE1 4.4Å; I200-F241 HydrophobicContact CG2-CG 4.5Å; A208-F241 HydrophobicContact CB-CE2 3.81Å; A208-F241 HydrophobicContact CB-CZ 4.17Å; F222-F241 HydrophobicContact CB-CZ 4.12Å; F222-F241 HydrophobicContact CD1-CE1 4.32Å; F222-F241 HydrophobicContact CD1-CZ 4.06Å; F222-F241 AromaticContact CD2-CE1 3.9Å; F222-F241 HydrophobicContact CD2-CE1 3.9Å; F222-F241 AromaticContact CD2-CZ 3.5Å; F222-F241 HydrophobicContact CD2-CZ 3.5Å; F222-F241 VanDerWaalsContact CD2-CZ 3.5Å; F222-F241 HydrophobicContact CE1-CE1 4.12Å; F222-F241 HydrophobicContact CE1-CZ 4.33Å; F222-F241 AromaticContact CE2-CE1 3.71Å; F222-F241 HydrophobicContact CE2-CE1 3.71Å; F222-F241 AromaticContact CE2-CZ 3.82Å; F222-F241 HydrophobicContact CE2-CZ 3.82Å; F222-F241 HydrophobicContact CG-CE1 4.21Å; F222-F241 AromaticContact CG-CZ 3.63Å; F222-F241 HydrophobicContact CG-CZ 3.63Å; F222-F241 AromaticContact CZ-CE1 3.82Å; F222-F241 HydrophobicContact CZ-CE1 3.82Å; F222-F241 HydrophobicContact CZ-CZ 4.23Å; I232-F241 HydrophobicContact CD1-CD2 3.95Å; I232-F241 HydrophobicContact CD1-CE2 4.05Å; I232-F241 HydrophobicContact CG1-CD2 4.02Å; I233-F241 CarbonylContact O-C 3.54Å; I233-F241 VanDerWaalsContact O-CA 3.25Å; I233-F241 WeakPolarHBondContact O-CA 3.3Å; I233-F241 VanDerWaalsContact O-CB 3.26Å; I233-F241 WeakPolarHBondContact O-CB 3.3Å; F241-T243 HydrophobicContact CD2-CG2 4.16Å; F241-T243 HydrophobicContact CE2-CG2 4.03Å; F241-L252 WeakPolarHBondContact O-CA 3.48Å; F241-L252 WeakPolarHBondContact O-CD1 3.44Å; F241-F253 HydrophobicContact CD1-CB 4.12Å; F241-F253 HydrophobicContact CD2-CB 4.16Å; F241-F253 HydrophobicContact CD2-CD2 4.17Å; F241-F253 HydrophobicContact CE1-CB 3.61Å; F241-F253 HydrophobicContact CE1-CG 4.48Å; F241-F253 HydrophobicContact CE2-CB 3.66Å; F241-F253 AromaticContact CE2-CD2 3.54Å; F241-F253 HydrophobicContact CE2-CD2 3.54Å; F241-F253 HydrophobicContact CE2-CE2 4.43Å; F241-F253 AromaticContact CE2-CG 3.8Å; F241-F253 HydrophobicContact CE2-CG 3.8Å; F241-F253 HydrophobicContact CG-CB 4.37Å; F241-F253 HydrophobicContact CZ-CB 3.36Å; F241-F253 AromaticContact CZ-CD2 4Å; F241-F253 HydrophobicContact CZ-CD2 4Å; F241-F253 AromaticContact CZ-CG 3.75Å; F241-F253 HydrophobicContact CZ-CG 3.75Å; F241-F253 PolarHBondContact N-O 2.71Å; F241-F253 PolarHBondContact O-N 3.45Å; F241-I255 HydrophobicContact CD1-CG1 4.22Å; F241-I255 HydrophobicContact CE1-CG1 4.28Å
242A98.7Very high98.1Very high0 Ų025.7 Ų25.70%014%0.14CC..EExtended strand (participates in β ladder)trans-109149.4173.700000111.9I232 I233 R251 F278 L285I232-A242 CarbonylContact C-O 3.5Å; I232-A242 WeakPolarHBondContact CA-O 3.36Å; I233-A242 HydrophobicContact CG2-CB 4.09Å; I233-A242 PolarHBondContact N-O 2.51Å; I233-A242 PolarHBondContact O-N 3.12Å; A242-R251 CarbonylContact C-O 3.55Å; A242-R251 WeakPolarHBondContact CA-O 3.22Å; A242-F278 HydrophobicContact CB-CE2 3.54Å; A242-F278 HydrophobicContact CB-CZ 3.47Å; A242-F278 VanDerWaalsContact CB-CZ 3.47Å; A242-L285 HydrophobicContact CB-CD1 3.81Å; A242-L285 HydrophobicContact CB-CD2 4.24Å
243T98.8Very high98.1Very high0 Ų025.3 Ų25.30%014%0.138CC..EExtended strand (participates in β ladder)trans-122.6153.9173.749.10000110A208 H225 I229 A231 I232 F241 C250 R251 F253A208-T243 HydrophobicContact CB-CG2 4.26Å; H225-T243 WeakPolarHBondContact NE2-CB 3.2Å; H225-T243 PolarHBondContact NE2-OG1 3.11Å; I229-T243 HydrophobicContact CD1-CG2 4.35Å; I229-T243 HydrophobicContact CG2-CG2 3.86Å; A231-T243 CarbonylContact O-C 3.54Å; A231-T243 VanDerWaalsContact O-CA 3.24Å; A231-T243 WeakPolarHBondContact O-CA 3.39Å; I232-T243 HydrophobicContact CB-CG2 4.42Å; I232-T243 HydrophobicContact CD1-CG2 3.91Å; I232-T243 HydrophobicContact CG1-CG2 3.78Å; F241-T243 HydrophobicContact CD2-CG2 4.16Å; F241-T243 HydrophobicContact CE2-CG2 4.03Å; T243-C250 CarbonylContact O-C 3.56Å; T243-C250 WeakPolarHBondContact O-CA 3.39Å; T243-C250 WeakPolarHBondContact O-CB 3.21Å; T243-R251 PolarHBondContact N-O 2.88Å; T243-R251 PolarHBondContact O-N 2.85Å; T243-R251 PolarHBondContact OG1-O 3.18Å; T243-F253 HydrophobicContact CG2-CD2 4.34Å; T243-F253 HydrophobicContact CG2-CE2 4.16Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.15Å
244G98.6Very high98.1Very high0 Ų024.2 Ų24.20%013%0.133CC..EExtended strand (participates in β ladder)trans-129.1133.3168.400000109.8N230 A231N230-G244 PolarHBondContact N-O 3.14Å; A231-G244 PolarHBondContact N-O 3.34Å; A231-G244 VanDerWaalsContact N-O 3.17Å; A231-G244 PolarHBondContact O-N 2.76Å
245S98.7Very high98.1Very high0 Ų024.9 Ų24.90%014%0.137CC..EExtended strand (participates in β ladder)trans-128.4164.1-170.9176.40000113.1H225 S227 D228 D247 A248 T249 I273H225-S245 VanDerWaalsContact CE1-CB 3.41Å; H225-S245 WeakPolarHBondContact CE1-CB 3.13Å; H225-S245 WeakPolarHBondContact ND1-CB 3.44Å; S227-S245 PolarHBondContact O-OG 3.29Å; D228-S245 CarbonylContact O-C 3.59Å; D228-S245 WeakPolarHBondContact O-CA 3.48Å; D228-S245 WeakPolarHBondContact O-CB 3.35Å; D228-S245 PolarHBondContact O-OG 3.06Å; S245-D247 WeakPolarHBondContact CB-OD1 3.41Å; S245-D247 PolarHBondContact O-N 3.07Å; S245-D247 PolarHBondContact OG-N 2.87Å; S245-A248 PolarHBondContact O-N 3.1Å; S245-T249 PolarHBondContact N-O 2.95Å; S245-I273 PolarHBondContact O-N 3.21Å
246D98.4Very high98Very high67 Ų6732.7 Ų32.736%0.35817%0.166SC..THydrogen-bonded Turntrans-67.1-11.8167.9-80.3-17.4000113.7D228 N230 A248D228-D246 PolarHBondContact O-N 2.88Å; N230-D246 VanDerWaalsContact ND2-CG 3.3Å; N230-D246 PolarHBondContact ND2-OD1 2.81Å; D246-A248 PolarHBondContact O-N 2.81Å; D246-A248 VanDerWaalsContact O-N 3.11Å
247D97.8Very high98Very high31 Ų3131.5 Ų31.517%0.16616%0.159CC..THydrogen-bonded Turntrans-73.29.2169.474.39.3000114H225 E226 S245 T249 R251H225-D247 WeakPolarHBondContact CA-OD2 3.33Å; H225-D247 IonicContact CE1-OD1 3.49Å; H225-D247 IonicContact CE1-OD2 2.86Å; H225-D247 IonicContact CG-OD2 3.55Å; H225-D247 IonicContact ND1-OD1 3.09Å; H225-D247 PolarHBondContact ND1-OD1 2.81Å; H225-D247 IonicContact ND1-OD2 3.31Å; H225-D247 PolarHBondContact ND1-OD2 2.9Å; E226-D247 HydrophobicContact CB-CB 4.13Å; E226-D247 PolarHBondContact N-OD2 3.25Å; S245-D247 WeakPolarHBondContact CB-OD1 3.41Å; S245-D247 PolarHBondContact O-N 3.07Å; S245-D247 PolarHBondContact OG-N 2.87Å; D247-T249 VanDerWaalsContact CG-OG1 3.29Å; D247-T249 PolarHBondContact O-N 3.06Å; D247-T249 WeakPolarHBondContact OD1-CA 3.35Å; D247-T249 WeakPolarHBondContact OD1-CB 3.18Å; D247-T249 PolarHBondContact OD1-N 3.16Å; D247-T249 PolarHBondContact OD1-OG1 2.95Å; D247-T249 PolarHBondContact OD2-OG1 2.76Å; D247-R251 IonicContact OD2-NH2 3.94Å
248A97.9Very high98.1Very high8 Ų828.9 Ų28.97%0.06615%0.145CC..SBendtrans62.912.4-178.100000115.2S245 D246 I269 C271S245-A248 PolarHBondContact O-N 3.1Å; D246-A248 PolarHBondContact O-N 2.81Å; D246-A248 VanDerWaalsContact O-N 3.11Å; A248-I269 HydrophobicContact CB-CG2 4.5Å; A248-I269 WeakPolarHBondContact CB-O 3.42Å; A248-C271 WeakPolarHBondContact CA-O 3.46Å; A248-C271 VanDerWaalsContact CB-O 3.26Å; A248-C271 WeakPolarHBondContact CB-O 3.48Å
249T98.1Very high98Very high16 Ų1629.9 Ų29.910%0.09815%0.145CC..  trans-109.8141.4177.275.50000112.5H225 S245 D247 R251 M263 I273H225-T249 PolarHBondContact CE1-O 3.38Å; H225-T249 PolarHBondContact CE1-OG1 3.09Å; H225-T249 PolarHBondContact ND1-OG1 3.02Å; S245-T249 PolarHBondContact N-O 2.95Å; D247-T249 VanDerWaalsContact CG-OG1 3.29Å; D247-T249 PolarHBondContact O-N 3.06Å; D247-T249 WeakPolarHBondContact OD1-CA 3.35Å; D247-T249 WeakPolarHBondContact OD1-CB 3.18Å; D247-T249 PolarHBondContact OD1-N 3.16Å; D247-T249 PolarHBondContact OD1-OG1 2.95Å; D247-T249 PolarHBondContact OD2-OG1 2.76Å; T249-R251 PolarHBondContact OG1-NE 2.88Å; T249-M263 HydrophobicContact CG2-CG 4.4Å; T249-M263 HydrophobicContact CG2-SD 4.29Å; T249-I273 WeakPolarHBondContact O-CD1 3.23Å
250C98.4Very high98Very high0 Ų028.3 Ų28.30%014%0.136CC..EExtended strand (participates in β ladder)trans-92.8145.4156.3-57.50000108.6T243 Y264 I273 L285T243-C250 CarbonylContact O-C 3.56Å; T243-C250 WeakPolarHBondContact O-CA 3.39Å; T243-C250 WeakPolarHBondContact O-CB 3.21Å; C250-Y264 HydrophobicContact CB-CD2 3.98Å; C250-Y264 HydrophobicContact CB-CG 4.46Å; C250-Y264 PolarHBondContact N-O 2.78Å; C250-Y264 WeakPolarHBondContact O-CD2 3.3Å; C250-Y264 PolarHBondContact O-N 3.41Å; C250-I273 HydrophobicContact CB-CD1 4.48Å; C250-I273 WeakPolarHBondContact SG-CD1 3.42Å; C250-L285 HydrophobicContact CB-CD2 3.94Å
251R98.5Very high98Very high24 Ų2429.8 Ų29.89%0.09115%0.145CC..EExtended strand (participates in β ladder)trans-127.9147.2174.3-67.7175.4-171.9-142.917.1110.6G224 H225 A242 T243 D247 T249 F253 E260 G262 M263G224-R251 PolarHBondContact O-NH1 2.82Å; G224-R251 PolarHBondContact O-NH2 3.29Å; H225-R251 VanDerWaalsContact CE1-CD 3.43Å; H225-R251 WeakPolarHBondContact CE1-CD 3.44Å; H225-R251 PolarHBondContact ND1-NE 2.93Å; A242-R251 CarbonylContact C-O 3.55Å; A242-R251 WeakPolarHBondContact CA-O 3.22Å; T243-R251 PolarHBondContact N-O 2.88Å; T243-R251 PolarHBondContact O-N 2.85Å; T243-R251 PolarHBondContact OG1-O 3.18Å; D247-R251 IonicContact OD2-NH2 3.94Å; T249-R251 PolarHBondContact OG1-NE 2.88Å; R251-F253 HydrophobicContact CB-CD2 4.26Å; R251-F253 HydrophobicContact CB-CE2 3.57Å; R251-F253 HydrophobicContact CB-CZ 4.05Å; R251-E260 HydrophobicContact CB-CG 4.25Å; R251-E260 VanDerWaalsContact CD-OE2 3.26Å; R251-E260 WeakPolarHBondContact CD-OE2 3.32Å; R251-E260 HydrophobicContact CG-CG 4.47Å; R251-E260 IonicContact CZ-OE2 2.59Å; R251-E260 IonicContact NE-OE2 3.29Å; R251-E260 IonicContact NH1-OE2 3.38Å; R251-E260 PolarHBondContact NH1-OE2 2.59Å; R251-G262 CarbonylContact C-O 3.45Å; R251-G262 WeakPolarHBondContact CA-O 3.43Å; R251-M263 HydrophobicContact CG-CG 4.48Å
252L98.6Very high97.9Very high10 Ų1030 Ų305%0.05215%0.147CC..EExtended strand (participates in β ladder)trans-109.4125172.5176.965.3000108L30 F241 E260 V261 G262 Y264 F278 T299L30-L252 HydrophobicContact CD2-CD2 4.04Å; F241-L252 WeakPolarHBondContact O-CA 3.48Å; F241-L252 WeakPolarHBondContact O-CD1 3.44Å; L252-E260 CarbonylContact O-C 3.51Å; L252-E260 WeakPolarHBondContact O-CA 3.47Å; L252-V261 HydrophobicContact CB-CG2 4.09Å; L252-V261 HydrophobicContact CD2-CG2 3.73Å; L252-V261 HydrophobicContact CG-CG2 3.54Å; L252-V261 WeakPolarHBondContact O-CG2 3.44Å; L252-V261 PolarHBondContact O-N 3.28Å; L252-G262 PolarHBondContact N-O 2.83Å; L252-G262 PolarHBondContact O-N 3.45Å; L252-Y264 HydrophobicContact CB-CE2 3.9Å; L252-F278 HydrophobicContact CD1-CZ 3.99Å; L252-T299 HydrophobicContact CD2-CG2 3.87Å
253F98.5Very high97.8Very high1 Ų133.8 Ų33.80%0.00417%0.165CC..EExtended strand (participates in β ladder)trans-112.7143.8177.2-66.9-88.8000110.1F222 S240 F241 T243 R251 Q259 E260F222-F253 HydrophobicContact CB-CD1 3.87Å; F222-F253 HydrophobicContact CB-CE1 4Å; F222-F253 HydrophobicContact CB-CG 4.39Å; F222-F253 HydrophobicContact CD1-CB 4.26Å; F222-F253 AromaticContact CD1-CD1 3.96Å; F222-F253 HydrophobicContact CD1-CD1 3.96Å; F222-F253 HydrophobicContact CD1-CG 4.4Å; F222-F253 HydrophobicContact CG-CD1 4.27Å; S240-F253 CarbonylContact C-O 3.55Å; S240-F253 WeakPolarHBondContact CA-O 3.44Å; S240-F253 WeakPolarHBondContact CB-O 3.19Å; F241-F253 HydrophobicContact CD1-CB 4.12Å; F241-F253 HydrophobicContact CD2-CB 4.16Å; F241-F253 HydrophobicContact CD2-CD2 4.17Å; F241-F253 HydrophobicContact CE1-CB 3.61Å; F241-F253 HydrophobicContact CE1-CG 4.48Å; F241-F253 HydrophobicContact CE2-CB 3.66Å; F241-F253 AromaticContact CE2-CD2 3.54Å; F241-F253 HydrophobicContact CE2-CD2 3.54Å; F241-F253 HydrophobicContact CE2-CE2 4.43Å; F241-F253 AromaticContact CE2-CG 3.8Å; F241-F253 HydrophobicContact CE2-CG 3.8Å; F241-F253 HydrophobicContact CG-CB 4.37Å; F241-F253 HydrophobicContact CZ-CB 3.36Å; F241-F253 AromaticContact CZ-CD2 4Å; F241-F253 HydrophobicContact CZ-CD2 4Å; F241-F253 AromaticContact CZ-CG 3.75Å; F241-F253 HydrophobicContact CZ-CG 3.75Å; F241-F253 PolarHBondContact N-O 2.71Å; F241-F253 PolarHBondContact O-N 3.45Å; T243-F253 HydrophobicContact CG2-CD2 4.34Å; T243-F253 HydrophobicContact CG2-CE2 4.16Å; T243-F253 WeakPolarHBondContact OG1-CE2 3.15Å; R251-F253 HydrophobicContact CB-CD2 4.26Å; R251-F253 HydrophobicContact CB-CE2 3.57Å; R251-F253 HydrophobicContact CB-CZ 4.05Å; F253-Q259 WeakPolarHBondContact CA-O 3.31Å; F253-E260 HydrophobicContact CD1-CB 3.96Å; F253-E260 HydrophobicContact CE1-CB 3.72Å; F253-E260 HydrophobicContact CE1-CG 4.4Å; F253-E260 HydrophobicContact CZ-CB 4.35Å
254D98.1Very high97.7Very high25 Ų2533.8 Ų33.813%0.13417%0.165CC..EExtended strand (participates in β ladder)trans-112.7129.3171.8177.6-79.9000110.5S240 R256 S257 D258 Q259 V261S240-D254 PolarHBondContact OG-OD2 3.28Å; D254-R256 VanDerWaalsContact C-N 3.33Å; D254-R256 PolarHBondContact O-N 2.97Å; D254-R256 WeakPolarHBondContact OD1-CA 3.3Å; D254-R256 WeakPolarHBondContact OD1-CB 3.38Å; D254-R256 PolarHBondContact OD1-N 3.33Å; D254-S257 WeakPolarHBondContact CB-OG 3.34Å; D254-S257 PolarHBondContact O-N 3.3Å; D254-S257 PolarHBondContact O-OG 2.86Å; D254-S257 PolarHBondContact OD1-N 2.83Å; D254-D258 PolarHBondContact O-N 3.11Å; D254-Q259 PolarHBondContact N-O 3.13Å; D254-Q259 VanDerWaalsContact N-O 3.08Å; D254-V261 HydrophobicContact CB-CG1 3.79Å; D254-V261 HydrophobicContact CB-CG2 4.44Å
255I98Very high97.6Very high26 Ų2636.1 Ų36.113%0.13318%0.182CC..THydrogen-bonded Turntrans-64.9-37.2-173-69.3174.5000111.5L210 Q220 F222 Y234 M239 F241 D258L210-I255 HydrophobicContact CD2-CD1 4.46Å; L210-I255 HydrophobicContact CD2-CG2 3.95Å; Q220-I255 PolarHBondContact NE2-O 2.99Å; Q220-I255 PolarHBondContact OE1-O 2.98Å; F222-I255 HydrophobicContact CZ-CG1 4.4Å; Y234-I255 HydrophobicContact CE1-CD1 3.85Å; M239-I255 WeakPolarHBondContact O-CB 3.26Å; M239-I255 WeakPolarHBondContact O-CG1 3.39Å; M239-I255 PolarHBondContact O-N 2.87Å; F241-I255 HydrophobicContact CD1-CG1 4.22Å; F241-I255 HydrophobicContact CE1-CG1 4.28Å; I255-D258 PolarHBondContact O-N 2.89Å
256R97.5Very high97.4Very high201 Ų20139.5 Ų39.576%0.75820%0.198SC*.THydrogen-bonded Turntrans-80-33.3-176.7-60.1-176.9-60.1157.24.9111.8D254D254-R256 VanDerWaalsContact C-N 3.33Å; D254-R256 PolarHBondContact O-N 2.97Å; D254-R256 WeakPolarHBondContact OD1-CA 3.3Å; D254-R256 WeakPolarHBondContact OD1-CB 3.38Å; D254-R256 PolarHBondContact OD1-N 3.33Å
257S96.2Very high97Very high34 Ų3443.5 Ų43.524%0.23822%0.219CC..THydrogen-bonded Turntrans-73.4-19172.778.30000112.9D254 Q259D254-S257 WeakPolarHBondContact CB-OG 3.34Å; D254-S257 PolarHBondContact O-N 3.3Å; D254-S257 PolarHBondContact O-OG 2.86Å; D254-S257 PolarHBondContact OD1-N 2.83Å; S257-Q259 WeakPolarHBondContact O-CG 3.15Å; S257-Q259 PolarHBondContact O-N 2.89Å; S257-Q259 WeakPolarHBondContact OG-CG 3.41Å; S257-Q259 PolarHBondContact OG-N 3.32Å; S257-Q259 PolarHBondContact OG-O 3.4Å
258D97.7Very high96.7Very high36 Ų3648.4 Ų48.419%0.19325%0.245CC..THydrogen-bonded Turntrans57.525.2-175.1-166.359.5000113.5R22 Q220 D254 I255R22-D258 WeakPolarHBondContact CD-O 3.45Å; R22-D258 IonicContact CZ-OD2 3.62Å; R22-D258 PolarHBondContact NE-O 3.46Å; R22-D258 IonicContact NE-OD2 3.87Å; R22-D258 PolarHBondContact NE-OD2 3.32Å; R22-D258 PolarHBondContact NH2-O 3.2Å; R22-D258 IonicContact NH2-OD1 2.69Å; R22-D258 IonicContact NH2-OD2 3.97Å; R22-D258 PolarHBondContact NH2-OD2 3.36Å; Q220-D258 VanDerWaalsContact CD-OD1 3.32Å; Q220-D258 WeakPolarHBondContact CG-OD1 3.28Å; Q220-D258 PolarHBondContact NE2-OD1 3.21Å; D254-D258 PolarHBondContact O-N 3.11Å; I255-D258 PolarHBondContact O-N 2.89Å
259Q96.2Very high96.5Very high38 Ų3848.8 Ų48.818%0.17825%0.246CC..EExtended strand (participates in β ladder)trans-151.2172.8-175.465.1-172-21.600113.1R22 F253 D254 S257R22-Q259 HydrophobicContact CG-CB 4.5Å; R22-Q259 PolarHBondContact O-OE1 2.94Å; F253-Q259 WeakPolarHBondContact CA-O 3.31Å; D254-Q259 PolarHBondContact N-O 3.13Å; D254-Q259 VanDerWaalsContact N-O 3.08Å; S257-Q259 WeakPolarHBondContact O-CG 3.15Å; S257-Q259 PolarHBondContact O-N 2.89Å; S257-Q259 WeakPolarHBondContact OG-CG 3.41Å; S257-Q259 PolarHBondContact OG-N 3.32Å; S257-Q259 PolarHBondContact OG-O 3.4Å
260E97.2Very high96.3Very high62 Ų6255.3 Ų55.329%0.2928%0.279SS..EExtended strand (participates in β ladder)trans-69.3136.3171.1-173.8-169.6138.900110.4R251 L252 F253 M263R251-E260 HydrophobicContact CB-CG 4.25Å; R251-E260 VanDerWaalsContact CD-OE2 3.26Å; R251-E260 WeakPolarHBondContact CD-OE2 3.32Å; R251-E260 HydrophobicContact CG-CG 4.47Å; R251-E260 IonicContact CZ-OE2 2.59Å; R251-E260 IonicContact NE-OE2 3.29Å; R251-E260 IonicContact NH1-OE2 3.38Å; R251-E260 PolarHBondContact NH1-OE2 2.59Å; L252-E260 CarbonylContact O-C 3.51Å; L252-E260 WeakPolarHBondContact O-CA 3.47Å; F253-E260 HydrophobicContact CD1-CB 3.96Å; F253-E260 HydrophobicContact CE1-CB 3.72Å; F253-E260 HydrophobicContact CE1-CG 4.4Å; F253-E260 HydrophobicContact CZ-CB 4.35Å; E260-M263 WeakPolarHBondContact OE1-CB 3.44Å
261V96.8Very high96.2Very high47 Ų4756.6 Ų56.629%0.28529%0.287SS..EExtended strand (participates in β ladder)trans-114.6-13.5176.4-62.80000113.1L30 L252 D254L30-V261 WeakPolarHBondContact CB-O 3.26Å; L252-V261 HydrophobicContact CB-CG2 4.09Å; L252-V261 HydrophobicContact CD2-CG2 3.73Å; L252-V261 HydrophobicContact CG-CG2 3.54Å; L252-V261 WeakPolarHBondContact O-CG2 3.44Å; L252-V261 PolarHBondContact O-N 3.28Å; D254-V261 HydrophobicContact CB-CG1 3.79Å; D254-V261 HydrophobicContact CB-CG2 4.44Å
262G96.4Very high96.1Very high4 Ų455.8 Ų55.84%0.04129%0.286CS..EExtended strand (participates in β ladder)trans-163.9146.9174.700000114.3R251 L252R251-G262 CarbonylContact C-O 3.45Å; R251-G262 WeakPolarHBondContact CA-O 3.43Å; L252-G262 PolarHBondContact N-O 2.83Å; L252-G262 PolarHBondContact O-N 3.45Å
263M97.2Very high96.1Very high79 Ų7955.3 Ų55.339%0.38928%0.284SS..EExtended strand (participates in β ladder)trans-118.5133.6177.2-172.6176.262.100109.4T249 R251 E260 Q302T249-M263 HydrophobicContact CG2-CG 4.4Å; T249-M263 HydrophobicContact CG2-SD 4.29Å; R251-M263 HydrophobicContact CG-CG 4.48Å; E260-M263 WeakPolarHBondContact OE1-CB 3.44Å; M263-Q302 PolarHBondContact O-OE1 3.17Å
264Y97.7Very high96.1Very high0 Ų056.4 Ų56.40%029%0.291CS..EExtended strand (participates in β ladder)trans-117.2105.9177.4-47.4-92.6000108.5C250 L252 L285 W297 T299 Q302C250-Y264 HydrophobicContact CB-CD2 3.98Å; C250-Y264 HydrophobicContact CB-CG 4.46Å; C250-Y264 PolarHBondContact N-O 2.78Å; C250-Y264 WeakPolarHBondContact O-CD2 3.3Å; C250-Y264 PolarHBondContact O-N 3.41Å; L252-Y264 HydrophobicContact CB-CE2 3.9Å; Y264-L285 HydrophobicContact CD2-CD2 3.61Å; Y264-L285 HydrophobicContact CE2-CD2 3.66Å; Y264-L285 HydrophobicContact CG-CD2 4.11Å; Y264-W297 HydrophobicContact CD1-CB 3.82Å; Y264-W297 HydrophobicContact CD1-CD2 4.45Å; Y264-W297 HydrophobicContact CD1-CE3 4.4Å; Y264-W297 HydrophobicContact CD1-CG 4.23Å; Y264-W297 HydrophobicContact CE1-CB 4.43Å; Y264-W297 HydrophobicContact CG-CB 4.38Å; Y264-W297 HydrophobicContact CG-CG 4.39Å; Y264-T299 WeakPolarHBondContact OH-CA 3.29Å; Y264-T299 VanDerWaalsContact OH-CG2 3.25Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.45Å; Y264-T299 PolarHBondContact OH-O 2.9Å; Y264-Q302 HydrophobicContact CD1-CB 4.15Å; Y264-Q302 HydrophobicContact CD1-CG 4.23Å; Y264-Q302 HydrophobicContact CE1-CB 4.16Å; Y264-Q302 HydrophobicContact CE1-CG 3.82Å
265S96Very high96.1Very high50 Ų5055.7 Ų55.735%0.3529%0.288SS..  trans-144.6164.4-179.663.50000110.1
266H93.7Very high96.1Very high70 Ų7055 Ų5532%0.32429%0.285SS..  trans-150.4138.3173-171.652.1000108.7N268 I269 W297H266-N268 PolarHBondContact NE2-ND2 2.88Å; H266-N268 PolarHBondContact O-N 2.9Å; H266-I269 HydrophobicContact CB-CD1 3.86Å; H266-I269 HydrophobicContact CB-CG1 4.07Å; H266-I269 PolarHBondContact O-N 3.3Å; H266-W297 HydrophobicContact CB-CH2 3.98Å
267D90.7Very high96.2Very high152 Ų15245.8 Ų45.881%0.81325%0.252SS*.THydrogen-bonded Turntrans-57-25.3-171.9-55.8-24.5000114.3
268N91.7Very high96.3Very high133 Ų13344.9 Ų44.971%0.71124%0.243SC*.THydrogen-bonded Turntrans-84.9-8.5178.3-62.5-47.4000113.8H266H266-N268 PolarHBondContact NE2-ND2 2.88Å; H266-N268 PolarHBondContact O-N 2.9Å
269I92.6Very high96.3Very high16 Ų1644 Ų448%0.08224%0.24CC..  trans-103.6103.9-178.6-56.6176.2000107.6A248 H266 Y289 W297A248-I269 HydrophobicContact CB-CG2 4.5Å; A248-I269 WeakPolarHBondContact CB-O 3.42Å; H266-I269 HydrophobicContact CB-CD1 3.86Å; H266-I269 HydrophobicContact CB-CG1 4.07Å; H266-I269 PolarHBondContact O-N 3.3Å; I269-Y289 HydrophobicContact CG2-CD1 3.65Å; I269-Y289 HydrophobicContact CG2-CE1 3.45Å; I269-Y289 VanDerWaalsContact CG2-CE1 3.45Å; I269-W297 HydrophobicContact CD1-CH2 4.13Å; I269-W297 HydrophobicContact CD1-CZ2 3.88Å
270I94.1Very high96.3Very high153 Ų15348.3 Ų48.379%0.78526%0.258SS*.  trans-116.68.5179.760.3169.4000112.5
271C96Very high96.3Very high27 Ų2749.7 Ų49.718%0.18228%0.275CS..SBendtrans-104.7151.7-174.970.30000110.8A248 D290A248-C271 WeakPolarHBondContact CA-O 3.46Å; A248-C271 VanDerWaalsContact CB-O 3.26Å; A248-C271 WeakPolarHBondContact CB-O 3.48Å; C271-D290 HydrophobicContact CB-CB 3.87Å
272G97Very high96.4Very high7 Ų747.5 Ų47.57%0.07226%0.262CS..  trans-65.2152.2-177.300000113.2D290G272-D290 PolarHBondContact O-N 2.93Å
273I98.4Very high96.4Very high0 Ų050.2 Ų50.20%027%0.271CS..EExtended strand (participates in β ladder)trans-95.6131.6173.8-64144.7000108.5N230 S245 T249 C250 V276 G288 Y289N230-I273 VanDerWaalsContact CB-O 3.29Å; N230-I273 WeakPolarHBondContact CB-O 3.49Å; N230-I273 PolarHBondContact ND2-O 3.1Å; S245-I273 PolarHBondContact O-N 3.21Å; T249-I273 WeakPolarHBondContact O-CD1 3.23Å; C250-I273 HydrophobicContact CB-CD1 4.48Å; C250-I273 WeakPolarHBondContact SG-CD1 3.42Å; I273-V276 HydrophobicContact CG2-CG1 3.85Å; I273-G288 WeakPolarHBondContact CA-O 3.42Å; I273-Y289 HydrophobicContact CD1-CE1 3.83Å; I273-Y289 HydrophobicContact CG1-CD1 3.62Å; I273-Y289 HydrophobicContact CG1-CE1 3.2Å; I273-Y289 HydrophobicContact CG1-CE2 4.36Å; I273-Y289 HydrophobicContact CG1-CG 4.37Å
274T98.5Very high96.4Very high24 Ų2448.1 Ų48.115%0.14726%0.261CS..EExtended strand (participates in β ladder)trans-100.3-27-177.163.10000112.8G288 D290 R314 V315T274-G288 PolarHBondContact N-O 3.43Å; T274-G288 PolarHBondContact OG1-O 3.48Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.28Å; T274-R314 HydrophobicContact CG2-CG 3.87Å; T274-V315 WeakPolarHBondContact CB-O 3.33Å; T274-V315 WeakPolarHBondContact CG2-O 3.37Å; T274-V315 PolarHBondContact OG1-O 3.4Å
275S98.4Very high96.5Very high11 Ų1148.1 Ų48.18%0.07726%0.261CS..EExtended strand (participates in β ladder)trans-158.6145.5-169.652.10000111.1A231 G287 G288 L318A231-S275 VanDerWaalsContact CB-CA 3.5Å; S275-G287 CarbonylContact O-C 3.53Å; S275-G287 WeakPolarHBondContact O-CA 3.43Å; S275-G288 PolarHBondContact O-N 2.58Å; S275-L318 WeakPolarHBondContact O-CD2 3.35Å; S275-L318 WeakPolarHBondContact OG-CD2 3.33Å; S275-L318 PolarHBondContact OG-N 3.25Å
276V98.5Very high96.6Very high11 Ų1145.9 Ų45.97%0.06725%0.245CC..EExtended strand (participates in β ladder)trans-136.6146.5178.3-67.40000110.8A231 I233 I273 L285 L286A231-V276 HydrophobicContact CB-CG1 4.44Å; A231-V276 HydrophobicContact CB-CG2 3.83Å; I233-V276 HydrophobicContact CB-CG2 4.08Å; I233-V276 HydrophobicContact CG2-CB 4.2Å; I233-V276 HydrophobicContact CG2-CG2 3.62Å; I273-V276 HydrophobicContact CG2-CG1 3.85Å; V276-L285 HydrophobicContact CB-CD1 4.34Å; V276-L286 CarbonylContact C-O 3.59Å; V276-L286 VanDerWaalsContact CA-O 3.25Å; V276-L286 WeakPolarHBondContact CA-O 3.32Å
277A98.5Very high96.8Very high8 Ų842.5 Ų42.57%0.06623%0.23CC..EExtended strand (participates in β ladder)trans-153.7151.317000000112L286 L318 V320A277-L286 PolarHBondContact N-O 3.43Å; A277-L286 WeakPolarHBondContact O-CD1 3.41Å; A277-L286 PolarHBondContact O-N 2.92Å; A277-L318 HydrophobicContact CB-CD1 3.24Å; A277-V320 HydrophobicContact CB-CG2 3.94Å
278F98.6Very high97.2Very high14 Ų1435.3 Ų35.36%0.06119%0.191CC..EExtended strand (participates in β ladder)trans-92.1146.2170.6-75.2-72.8000111.7I233 F235 P236 A242 L252 L284 L285 T299 V320I233-F278 HydrophobicContact CG2-CD2 3.79Å; I233-F278 HydrophobicContact CG2-CE2 3.87Å; F235-F278 HydrophobicContact CB-CD2 4.48Å; F235-F278 HydrophobicContact CB-CE2 4.18Å; F235-F278 AromaticContact CD2-CD1 3.97Å; F235-F278 HydrophobicContact CD2-CD1 3.97Å; F235-F278 HydrophobicContact CD2-CD2 4.2Å; F235-F278 AromaticContact CD2-CE1 3.72Å; F235-F278 HydrophobicContact CD2-CE1 3.72Å; F235-F278 AromaticContact CD2-CE2 3.96Å; F235-F278 HydrophobicContact CD2-CE2 3.96Å; F235-F278 HydrophobicContact CD2-CG 4.2Å; F235-F278 AromaticContact CD2-CZ 3.71Å; F235-F278 HydrophobicContact CD2-CZ 3.71Å; F235-F278 HydrophobicContact CE2-CD1 4.19Å; F235-F278 HydrophobicContact CE2-CE1 4.07Å; F235-F278 HydrophobicContact CE2-CZ 4.49Å; P236-F278 HydrophobicContact CG-CB 4.32Å; A242-F278 HydrophobicContact CB-CE2 3.54Å; A242-F278 HydrophobicContact CB-CZ 3.47Å; A242-F278 VanDerWaalsContact CB-CZ 3.47Å; L252-F278 HydrophobicContact CD1-CZ 3.99Å; F278-L284 WeakPolarHBondContact CA-O 3.43Å; F278-L285 HydrophobicContact CD1-CB 4.22Å; F278-L285 HydrophobicContact CD1-CD1 4.24Å; F278-L285 HydrophobicContact CE1-CB 3.94Å; F278-L285 HydrophobicContact CE1-CD1 3.94Å; F278-L285 HydrophobicContact CE1-CG 4.41Å; F278-L285 HydrophobicContact CE2-CD1 4.44Å; F278-L285 HydrophobicContact CZ-CD1 4.04Å; F278-T299 HydrophobicContact CE1-CG2 3.92Å; F278-V320 VanDerWaalsContact O-CG2 3.29Å; F278-V320 WeakPolarHBondContact O-CG2 3.44Å
279S97.9Very high97.5Very high17 Ų1729 Ų2912%0.11916%0.157CC..  trans-60.8160.9156.557.40000111.3S281 G282 R283 L284S279-S281 VanDerWaalsContact C-N 3.25Å; S279-S281 PolarHBondContact O-N 2.87Å; S279-S281 VanDerWaalsContact O-N 3.16Å; S279-G282 WeakPolarHBondContact O-CA 3.34Å; S279-G282 PolarHBondContact O-N 3.38Å; S279-R283 PolarHBondContact OG-N 3.14Å; S279-L284 PolarHBondContact N-O 2.91Å; S279-L284 WeakPolarHBondContact OG-CB 3.46Å; S279-L284 PolarHBondContact OG-N 3.35Å; S279-L284 PolarHBondContact OG-O 3.43Å; S279-L284 VanDerWaalsContact OG-O 3.12Å
280K97.3Very high97.7Very high130 Ų13030 Ų3057%0.56516%0.163SC*.THydrogen-bonded Turntrans-54.1-38-179.1-170.3-174.8-171.786.60114.1G282 E322 D323K280-G282 VanDerWaalsContact C-N 3.29Å; K280-E322 PolarHBondContact NZ-O 2.99Å; K280-D323 WeakPolarHBondContact CD-O 3.43Å
281S97.2Very high97.9Very high90 Ų9025.5 Ų25.563%0.62914%0.14SC*.THydrogen-bonded Turntrans-79.1-13.617762.40000113.4S279 R283S279-S281 VanDerWaalsContact C-N 3.25Å; S279-S281 PolarHBondContact O-N 2.87Å; S279-S281 VanDerWaalsContact O-N 3.16Å; S281-R283 PolarHBondContact O-N 2.72Å; S281-R283 WeakPolarHBondContact OG-CB 3.22Å; S281-R283 PolarHBondContact OG-N 3.22Å
282G97.2Very high97.9Very high2 Ų228.3 Ų28.32%0.02115%0.15CC..SBendtrans734.1-170.200000114.3F235 S279 K280 T299F235-G282 VanDerWaalsContact CE2-CA 3.48Å; F235-G282 WeakPolarHBondContact CE2-O 3.23Å; S279-G282 WeakPolarHBondContact O-CA 3.34Å; S279-G282 PolarHBondContact O-N 3.38Å; K280-G282 VanDerWaalsContact C-N 3.29Å; G282-T299 WeakPolarHBondContact O-CB 3.49Å; G282-T299 PolarHBondContact O-OG1 2.88Å; G282-T299 VanDerWaalsContact O-OG1 3.08Å
283R97.4Very high98Very high61 Ų6130 Ų3023%0.2316%0.157CC..SBendtrans-72.6-31.9-179.4-178.859.1-172.8-83.94.8112.7E38 I40 S279 S281 D298 T299E38-R283 PolarHBondContact O-NH2 2.76Å; I40-R283 HydrophobicContact CD1-CG 3.51Å; I40-R283 HydrophobicContact CG1-CG 4.27Å; I40-R283 VanDerWaalsContact CG1-NH2 3.29Å; S279-R283 PolarHBondContact OG-N 3.14Å; S281-R283 PolarHBondContact O-N 2.72Å; S281-R283 WeakPolarHBondContact OG-CB 3.22Å; S281-R283 PolarHBondContact OG-N 3.22Å; R283-D298 IonicContact CZ-OD1 2.79Å; R283-D298 IonicContact CZ-OD2 2.8Å; R283-D298 IonicContact NE-OD1 3.8Å; R283-D298 PolarHBondContact NE-OD1 3.49Å; R283-D298 IonicContact NE-OD2 3.57Å; R283-D298 PolarHBondContact NE-OD2 2.78Å; R283-D298 IonicContact NH2-OD1 3.55Å; R283-D298 IonicContact NH2-OD2 3.91Å; R283-D298 PolarHBondContact NH2-OD2 2.93Å; R283-T299 PolarHBondContact O-N 2.82Å; R283-T299 PolarHBondContact O-OG1 2.72Å
284L97.9Very high97.9Very high34 Ų3430 Ų3018%0.17816%0.157CC..EExtended strand (participates in β ladder)trans-105.1131.3174-51.3177000110.2I40 T43 F278 S279 L286 I296 W297I40-L284 HydrophobicContact CD1-CD2 3.4Å; I40-L284 VanDerWaalsContact CD1-CD2 3.4Å; T43-L284 HydrophobicContact CG2-CD1 4.45Å; F278-L284 WeakPolarHBondContact CA-O 3.43Å; S279-L284 PolarHBondContact N-O 2.91Å; S279-L284 WeakPolarHBondContact OG-CB 3.46Å; S279-L284 PolarHBondContact OG-N 3.35Å; S279-L284 PolarHBondContact OG-O 3.43Å; S279-L284 VanDerWaalsContact OG-O 3.12Å; L284-L286 HydrophobicContact CB-CD1 4.46Å; L284-I296 HydrophobicContact CB-CG2 3.99Å; L284-I296 HydrophobicContact CD1-CG2 4.13Å; L284-I296 HydrophobicContact CD2-CG2 3.95Å; L284-I296 HydrophobicContact CG-CG2 4.25Å; L284-W297 WeakPolarHBondContact CA-O 3.25Å
285L98.4Very high97.9Very high0 Ų029 Ų290%015%0.151CC..EExtended strand (participates in β ladder)trans-106.5122.6164.4171.664000108.2A242 C250 Y264 V276 F278 W297 T299A242-L285 HydrophobicContact CB-CD1 3.81Å; A242-L285 HydrophobicContact CB-CD2 4.24Å; C250-L285 HydrophobicContact CB-CD2 3.94Å; Y264-L285 HydrophobicContact CD2-CD2 3.61Å; Y264-L285 HydrophobicContact CE2-CD2 3.66Å; Y264-L285 HydrophobicContact CG-CD2 4.11Å; V276-L285 HydrophobicContact CB-CD1 4.34Å; F278-L285 HydrophobicContact CD1-CB 4.22Å; F278-L285 HydrophobicContact CD1-CD1 4.24Å; F278-L285 HydrophobicContact CE1-CB 3.94Å; F278-L285 HydrophobicContact CE1-CD1 3.94Å; F278-L285 HydrophobicContact CE1-CG 4.41Å; F278-L285 HydrophobicContact CE2-CD1 4.44Å; F278-L285 HydrophobicContact CZ-CD1 4.04Å; L285-W297 HydrophobicContact CB-CB 4.27Å; L285-W297 PolarHBondContact N-O 2.84Å; L285-W297 PolarHBondContact O-N 2.98Å; L285-T299 PolarHBondContact N-OG1 2.82Å
286L98.4Very high97.9Very high3 Ų328.5 Ų28.52%0.01615%0.147CC..EExtended strand (participates in β ladder)trans-101.8131.4176.2-60.396.1000108.8V276 A277 L284 N295 I296 L308 L318 V320 V327V276-L286 CarbonylContact C-O 3.59Å; V276-L286 VanDerWaalsContact CA-O 3.25Å; V276-L286 WeakPolarHBondContact CA-O 3.32Å; A277-L286 PolarHBondContact N-O 3.43Å; A277-L286 WeakPolarHBondContact O-CD1 3.41Å; A277-L286 PolarHBondContact O-N 2.92Å; L284-L286 HydrophobicContact CB-CD1 4.46Å; L286-N295 WeakPolarHBondContact CA-O 3.46Å; L286-I296 HydrophobicContact CD2-CG1 4.21Å; L286-I296 HydrophobicContact CG-CG1 4.42Å; L286-I296 HydrophobicContact CG-CG2 4.49Å; L286-L308 HydrophobicContact CD2-CD1 4.34Å; L286-L318 HydrophobicContact CB-CD1 4.18Å; L286-V320 HydrophobicContact CD1-CG2 3.97Å; L286-V327 HydrophobicContact CD2-CB 4.42Å; L286-V327 HydrophobicContact CD2-CG1 3.82Å; L286-V327 HydrophobicContact CD2-CG2 3.89Å
287G98.2Very high97.8Very high0 Ų028.1 Ų28.10%015%0.145CC..EExtended strand (participates in β ladder)trans-123.5129.2174.200000110.5S275 Y289 C294 N295S275-G287 CarbonylContact O-C 3.53Å; S275-G287 WeakPolarHBondContact O-CA 3.43Å; G287-Y289 WeakPolarHBondContact O-CD2 3.13Å; G287-Y289 WeakPolarHBondContact O-CE2 3.46Å; G287-C294 CarbonylContact O-C 3.59Å; G287-C294 WeakPolarHBondContact O-CA 3.33Å; G287-C294 PolarHBondContact O-SG 3.24Å; G287-N295 PolarHBondContact N-O 3.09Å; G287-N295 PolarHBondContact O-N 3.03Å
288G98.4Very high97.8Very high0 Ų027.9 Ų27.90%014%0.142CC..EExtended strand (participates in β ladder)trans-92.3133.1172.700000109.9I273 T274 S275I273-G288 WeakPolarHBondContact CA-O 3.42Å; T274-G288 PolarHBondContact N-O 3.43Å; T274-G288 PolarHBondContact OG1-O 3.48Å; S275-G288 PolarHBondContact O-N 2.58Å
289Y98.4Very high97.7Very high0 Ų027.4 Ų27.40%014%0.14CC..EExtended strand (participates in β ladder)trans-121.7160.1-169.5-70.6-99.5000112.2I269 I273 G287 D291 F292 N293 N295 W297 V315I269-Y289 HydrophobicContact CG2-CD1 3.65Å; I269-Y289 HydrophobicContact CG2-CE1 3.45Å; I269-Y289 VanDerWaalsContact CG2-CE1 3.45Å; I273-Y289 HydrophobicContact CD1-CE1 3.83Å; I273-Y289 HydrophobicContact CG1-CD1 3.62Å; I273-Y289 HydrophobicContact CG1-CE1 3.2Å; I273-Y289 HydrophobicContact CG1-CE2 4.36Å; I273-Y289 HydrophobicContact CG1-CG 4.37Å; G287-Y289 WeakPolarHBondContact O-CD2 3.13Å; G287-Y289 WeakPolarHBondContact O-CE2 3.46Å; Y289-D291 WeakPolarHBondContact CB-OD1 3.31Å; Y289-D291 PolarHBondContact O-N 3.21Å; Y289-F292 PolarHBondContact O-N 3.49Å; Y289-N293 PolarHBondContact N-O 2.78Å; Y289-N295 HydrophobicContact CD2-CB 4.3Å; Y289-N295 VanDerWaalsContact CD2-ND2 3.25Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.41Å; Y289-N295 HydrophobicContact CE2-CB 3.68Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.31Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.29Å; Y289-W297 PolarHBondContact OH-NE1 3.3Å; Y289-W297 VanDerWaalsContact OH-NE1 3.08Å; Y289-V315 PolarHBondContact O-N 2.79Å
290D97.7Very high97.7Very high38 Ų3829.2 Ų29.220%0.20315%0.148CC..THydrogen-bonded Turntrans-67.3-20.7175.2-86.22.5000114.3C271 G272 T274 F292 R314C271-D290 HydrophobicContact CB-CB 3.87Å; G272-D290 PolarHBondContact O-N 2.93Å; T274-D290 WeakPolarHBondContact CG2-OD1 3.28Å; D290-F292 WeakPolarHBondContact O-CD1 3.43Å; D290-F292 VanDerWaalsContact O-CE1 3.31Å; D290-F292 WeakPolarHBondContact O-CE1 3.45Å; D290-F292 PolarHBondContact O-N 2.89Å; D290-R314 VanDerWaalsContact CG-NE 3.34Å; D290-R314 VanDerWaalsContact CG-NH2 3.26Å; D290-R314 VanDerWaalsContact OD1-CD 3.23Å; D290-R314 WeakPolarHBondContact OD1-CD 3.14Å; D290-R314 WeakPolarHBondContact OD1-CG 3.47Å; D290-R314 IonicContact OD1-CZ 2.79Å; D290-R314 IonicContact OD1-NE 3.56Å; D290-R314 PolarHBondContact OD1-NE 3.26Å; D290-R314 IonicContact OD1-NH1 3.34Å; D290-R314 IonicContact OD1-NH2 3.7Å; D290-R314 PolarHBondContact OD1-NH2 3.03Å; D290-R314 IonicContact OD2-CZ 3.29Å; D290-R314 IonicContact OD2-NE 3.97Å; D290-R314 IonicContact OD2-NH2 2.67Å; D290-R314 PolarHBondContact OD2-NH2 3.04Å
291D97Very high97.6Very high59 Ų5923.8 Ų23.832%0.31613%0.125SC..THydrogen-bonded Turntrans-78.613.3174.676.9-20.1000114Y289 N293Y289-D291 WeakPolarHBondContact CB-OD1 3.31Å; Y289-D291 PolarHBondContact O-N 3.21Å; D291-N293 PolarHBondContact O-N 3.37Å; D291-N293 PolarHBondContact O-ND2 2.8Å; D291-N293 WeakPolarHBondContact OD1-CB 3.3Å; D291-N293 PolarHBondContact OD1-N 2.83Å; D291-N293 VanDerWaalsContact OD1-N 3.1Å; D291-N293 PolarHBondContact OD2-ND2 2.55Å
292F97.8Very high97.5Very high86 Ų8621 Ų2138%0.37710%0.102SC..SBendtrans76.80.1176.1-38-22.9000113.9Y289 D290 N313 V315Y289-F292 PolarHBondContact O-N 3.49Å; D290-F292 WeakPolarHBondContact O-CD1 3.43Å; D290-F292 VanDerWaalsContact O-CE1 3.31Å; D290-F292 WeakPolarHBondContact O-CE1 3.45Å; D290-F292 PolarHBondContact O-N 2.89Å; F292-N313 WeakPolarHBondContact CB-O 3.2Å; F292-N313 VanDerWaalsContact CD1-CA 3.48Å; F292-N313 VanDerWaalsContact CG-C 3.47Å; F292-V315 WeakPolarHBondContact O-CG2 3.2Å
293N97.4Very high97.4Very high42 Ų4225.5 Ų25.523%0.22512%0.123CC..EExtended strand (participates in β ladder)trans-101.2161.2179.5-60.3-56.3000111.6Y289 D291 V307 A309Y289-N293 PolarHBondContact N-O 2.78Å; D291-N293 PolarHBondContact O-N 3.37Å; D291-N293 PolarHBondContact O-ND2 2.8Å; D291-N293 WeakPolarHBondContact OD1-CB 3.3Å; D291-N293 PolarHBondContact OD1-N 2.83Å; D291-N293 VanDerWaalsContact OD1-N 3.1Å; D291-N293 PolarHBondContact OD2-ND2 2.55Å; N293-V307 HydrophobicContact CB-CG1 4.16Å; N293-A309 WeakPolarHBondContact OD1-CB 3.44Å
294C97.9Very high97.3Very high1 Ų128 Ų281%0.00713%0.132CC..EExtended strand (participates in β ladder)trans-117.6123.2161.9166.60000109G287 V307 L308 T329G287-C294 CarbonylContact O-C 3.59Å; G287-C294 WeakPolarHBondContact O-CA 3.33Å; G287-C294 PolarHBondContact O-SG 3.24Å; C294-V307 CarbonylContact O-C 3.5Å; C294-V307 WeakPolarHBondContact O-CA 3.25Å; C294-L308 HydrophobicContact CB-CB 4.08Å; C294-L308 HydrophobicContact CB-CD1 4.41Å; C294-L308 PolarHBondContact N-O 3.18Å; C294-L308 VanDerWaalsContact N-O 3.09Å; C294-L308 PolarHBondContact O-N 3.12Å; C294-T329 HydrophobicContact CB-CG2 4.49Å
295N97.7Very high97.2Very high2 Ų227 Ų271%0.01113%0.128CC..EExtended strand (participates in β ladder)trans-93.2141.2178.2-65.5-70.9000109.8L286 G287 Y289 W297 R304L286-N295 WeakPolarHBondContact CA-O 3.46Å; G287-N295 PolarHBondContact N-O 3.09Å; G287-N295 PolarHBondContact O-N 3.03Å; Y289-N295 HydrophobicContact CD2-CB 4.3Å; Y289-N295 VanDerWaalsContact CD2-ND2 3.25Å; Y289-N295 WeakPolarHBondContact CD2-ND2 3.41Å; Y289-N295 HydrophobicContact CE2-CB 3.68Å; Y289-N295 WeakPolarHBondContact CE2-ND2 3.31Å; N295-W297 HydrophobicContact CB-CZ2 4.24Å; N295-R304 HydrophobicContact CB-CG 4.47Å; N295-R304 WeakPolarHBondContact OD1-CD 3.36Å; N295-R304 PolarHBondContact OD1-NH1 3.29Å
296I98Very high97.1Very high1 Ų127.2 Ų27.21%0.00513%0.129CC..EExtended strand (participates in β ladder)trans-108.5119.3175.4-49.4176.9000107.6T43 L45 L284 L286 R304 C305 G306 L308T43-I296 HydrophobicContact CG2-CD1 4.01Å; L45-I296 HydrophobicContact CD1-CD1 4.09Å; L45-I296 HydrophobicContact CG-CD1 4.35Å; L284-I296 HydrophobicContact CB-CG2 3.99Å; L284-I296 HydrophobicContact CD1-CG2 4.13Å; L284-I296 HydrophobicContact CD2-CG2 3.95Å; L284-I296 HydrophobicContact CG-CG2 4.25Å; L286-I296 HydrophobicContact CD2-CG1 4.21Å; L286-I296 HydrophobicContact CG-CG1 4.42Å; L286-I296 HydrophobicContact CG-CG2 4.49Å; I296-R304 CarbonylContact O-C 3.57Å; I296-C305 PolarHBondContact O-N 3.27Å; I296-C305 PolarHBondContact O-SG 3.35Å; I296-G306 PolarHBondContact N-O 3.12Å; I296-G306 PolarHBondContact O-N 2.98Å; I296-G306 VanDerWaalsContact O-N 3.14Å; I296-L308 HydrophobicContact CD1-CD2 3.98Å; I296-L308 HydrophobicContact CD1-CG 4.08Å; I296-L308 HydrophobicContact CG1-CG 4.35Å
297W97.9Very high97.1Very high3 Ų329.6 Ų29.61%0.01114%0.144CC..EExtended strand (participates in β ladder)trans-106.1138.5-178.6-57.396.8000110.3Y264 H266 I269 L284 L285 Y289 N295 T299 E303 R304Y264-W297 HydrophobicContact CD1-CB 3.82Å; Y264-W297 HydrophobicContact CD1-CD2 4.45Å; Y264-W297 HydrophobicContact CD1-CE3 4.4Å; Y264-W297 HydrophobicContact CD1-CG 4.23Å; Y264-W297 HydrophobicContact CE1-CB 4.43Å; Y264-W297 HydrophobicContact CG-CB 4.38Å; Y264-W297 HydrophobicContact CG-CG 4.39Å; H266-W297 HydrophobicContact CB-CH2 3.98Å; I269-W297 HydrophobicContact CD1-CH2 4.13Å; I269-W297 HydrophobicContact CD1-CZ2 3.88Å; L284-W297 WeakPolarHBondContact CA-O 3.25Å; L285-W297 HydrophobicContact CB-CB 4.27Å; L285-W297 PolarHBondContact N-O 2.84Å; L285-W297 PolarHBondContact O-N 2.98Å; Y289-W297 WeakPolarHBondContact OH-CZ2 3.29Å; Y289-W297 PolarHBondContact OH-NE1 3.3Å; Y289-W297 VanDerWaalsContact OH-NE1 3.08Å; N295-W297 HydrophobicContact CB-CZ2 4.24Å; W297-T299 PolarHBondContact O-N 3.16Å; W297-E303 WeakPolarHBondContact CA-O 3.27Å; W297-R304 HydrophobicContact CD2-CB 4.46Å; W297-R304 HydrophobicContact CE3-CB 3.88Å; W297-R304 HydrophobicContact CH2-CB 4.28Å; W297-R304 HydrophobicContact CZ3-CB 3.79Å
298D97.5Very high97Very high3 Ų329.8 Ų29.82%0.01615%0.145CC..EExtended strand (participates in β ladder)trans-75.4111.2163.3-177.7-16.3000108.6I40 R283 L300 K301 Q302 E303I40-D298 HydrophobicContact CD1-CB 3.94Å; I40-D298 HydrophobicContact CG1-CB 4.47Å; I40-D298 WeakPolarHBondContact CG1-OD2 3.26Å; R283-D298 IonicContact CZ-OD1 2.79Å; R283-D298 IonicContact CZ-OD2 2.8Å; R283-D298 IonicContact NE-OD1 3.8Å; R283-D298 PolarHBondContact NE-OD1 3.49Å; R283-D298 IonicContact NE-OD2 3.57Å; R283-D298 PolarHBondContact NE-OD2 2.78Å; R283-D298 IonicContact NH2-OD1 3.55Å; R283-D298 IonicContact NH2-OD2 3.91Å; R283-D298 PolarHBondContact NH2-OD2 2.93Å; D298-L300 PolarHBondContact O-N 2.9Å; D298-L300 PolarHBondContact OD1-N 2.87Å; D298-K301 HydrophobicContact CB-CB 4.07Å; D298-K301 PolarHBondContact O-N 3.01Å; D298-K301 PolarHBondContact OD1-N 2.75Å; D298-K301 VanDerWaalsContact OD2-CG 3.25Å; D298-K301 WeakPolarHBondContact OD2-CG 3.41Å; D298-Q302 WeakPolarHBondContact O-CA 3.41Å; D298-Q302 PolarHBondContact O-N 2.79Å; D298-E303 PolarHBondContact N-O 3.18Å
299T97.4Very high96.9Very high3 Ų333 Ų332%0.01817%0.172CC..THydrogen-bonded Turntrans-60.1-30.9-177.2-53.80000112.3L30 F235 L252 Y264 F278 G282 R283 L285 W297L30-T299 VanDerWaalsContact CD2-O 3.32Å; L30-T299 WeakPolarHBondContact CD2-O 3.25Å; F235-T299 HydrophobicContact CE2-CG2 4.45Å; L252-T299 HydrophobicContact CD2-CG2 3.87Å; Y264-T299 WeakPolarHBondContact OH-CA 3.29Å; Y264-T299 VanDerWaalsContact OH-CG2 3.25Å; Y264-T299 WeakPolarHBondContact OH-CG2 3.45Å; Y264-T299 PolarHBondContact OH-O 2.9Å; F278-T299 HydrophobicContact CE1-CG2 3.92Å; G282-T299 WeakPolarHBondContact O-CB 3.49Å; G282-T299 PolarHBondContact O-OG1 2.88Å; G282-T299 VanDerWaalsContact O-OG1 3.08Å; R283-T299 PolarHBondContact O-N 2.82Å; R283-T299 PolarHBondContact O-OG1 2.72Å; L285-T299 PolarHBondContact N-OG1 2.82Å; W297-T299 PolarHBondContact O-N 3.16Å
300L97Very high96.8Very high55 Ų5534 Ų3429%0.28818%0.182SC..THydrogen-bonded Turntrans-85.8-32.2-177.9-63-178.9000112.7L30 T34 V37 D298L30-L300 HydrophobicContact CD1-CD2 4.42Å; T34-L300 HydrophobicContact CG2-CB 3.9Å; T34-L300 HydrophobicContact CG2-CD2 3.92Å; T34-L300 HydrophobicContact CG2-CG 4.36Å; T34-L300 PolarHBondContact OG1-O 2.96Å; V37-L300 HydrophobicContact CG1-CD1 4Å; D298-L300 PolarHBondContact O-N 2.9Å; D298-L300 PolarHBondContact OD1-N 2.87Å
301K95.5Very high96.9Very high17 Ų1732.8 Ų32.87%0.07418%0.175CC..THydrogen-bonded Turntrans-98.2-13.7-176.3-64.3-60.2-167.6179.20114.3T34 V35 V37 Y39 D298 E303T34-K301 PolarHBondContact O-NZ 3.16Å; V35-K301 PolarHBondContact O-NZ 3.34Å; V37-K301 WeakPolarHBondContact O-CE 3.45Å; V37-K301 PolarHBondContact O-NZ 2.87Å; Y39-K301 HydrophobicContact CD1-CB 4.25Å; Y39-K301 HydrophobicContact CD1-CD 4.31Å; Y39-K301 HydrophobicContact CD1-CG 3.89Å; Y39-K301 HydrophobicContact CE1-CB 4.06Å; Y39-K301 HydrophobicContact CE1-CD 3.97Å; Y39-K301 HydrophobicContact CE1-CG 3.92Å; Y39-K301 HydrophobicContact CE2-CD 4.44Å; Y39-K301 HydrophobicContact CG-CG 4.44Å; D298-K301 HydrophobicContact CB-CB 4.07Å; D298-K301 PolarHBondContact O-N 3.01Å; D298-K301 PolarHBondContact OD1-N 2.75Å; D298-K301 VanDerWaalsContact OD2-CG 3.25Å; D298-K301 WeakPolarHBondContact OD2-CG 3.41Å; K301-E303 PolarHBondContact O-N 3.02Å
302Q95.3Very high96.9Very high30 Ų3036 Ų3614%0.1419%0.192CC..THydrogen-bonded Turntrans58.728-175.8-56.9174.611.700113.2Q31 M263 Y264 D298Q31-Q302 HydrophobicContact CG-CG 4.38Å; M263-Q302 PolarHBondContact O-OE1 3.17Å; Y264-Q302 HydrophobicContact CD1-CB 4.15Å; Y264-Q302 HydrophobicContact CD1-CG 4.23Å; Y264-Q302 HydrophobicContact CE1-CB 4.16Å; Y264-Q302 HydrophobicContact CE1-CG 3.82Å; D298-Q302 WeakPolarHBondContact O-CA 3.41Å; D298-Q302 PolarHBondContact O-N 2.79Å
303E94.3Very high96.9Very high98 Ų9834.5 Ų34.546%0.45819%0.188SC..EExtended strand (participates in β ladder)trans-114.6147.6179.3-74.8-173.4-171.700111.5Y39 W297 D298 K301 C305Y39-E303 VanDerWaalsContact CE1-OE2 3.31Å; Y39-E303 WeakPolarHBondContact CE1-OE2 3.37Å; W297-E303 WeakPolarHBondContact CA-O 3.27Å; D298-E303 PolarHBondContact N-O 3.18Å; K301-E303 PolarHBondContact O-N 3.02Å; E303-C305 PolarHBondContact O-N 2.76Å
304R95.8Very high97Very high114 Ų11436 Ų3643%0.4319%0.19SC..EExtended strand (participates in β ladder)trans-73.9112.4174.3-174.4175.364.7157.5-3.4110.1N295 I296 W297 V307N295-R304 HydrophobicContact CB-CG 4.47Å; N295-R304 WeakPolarHBondContact OD1-CD 3.36Å; N295-R304 PolarHBondContact OD1-NH1 3.29Å; I296-R304 CarbonylContact O-C 3.57Å; W297-R304 HydrophobicContact CD2-CB 4.46Å; W297-R304 HydrophobicContact CE3-CB 3.88Å; W297-R304 HydrophobicContact CH2-CB 4.28Å; W297-R304 HydrophobicContact CZ3-CB 3.79Å; R304-V307 VanDerWaalsContact NH1-CG2 3.31Å
305C95.9Very high97Very high13 Ų1336 Ų369%0.08819%0.19CC..EExtended strand (participates in β ladder)trans-97.7-13178.367.60000113.6R42 T43 I296 E303R42-C305 CarbonylContact C-O 3.57Å; R42-C305 VanDerWaalsContact CA-O 3.25Å; R42-C305 WeakPolarHBondContact CA-O 3.06Å; T43-C305 PolarHBondContact N-O 3Å; I296-C305 PolarHBondContact O-N 3.27Å; I296-C305 PolarHBondContact O-SG 3.35Å; E303-C305 PolarHBondContact O-N 2.76Å
306G96.4Very high97Very high3 Ų336.6 Ų36.63%0.03120%0.195CC..EExtended strand (participates in β ladder)trans-162.5166.4-179.600000113.9I296I296-G306 PolarHBondContact N-O 3.12Å; I296-G306 PolarHBondContact O-N 2.98Å; I296-G306 VanDerWaalsContact O-N 3.14Å
307V96.9Very high97.1Very high53 Ų5337 Ų3732%0.32120%0.198SC..EExtended strand (participates in β ladder)trans-141.2131.2175.5-175.10000108.8N293 C294 R304 A309N293-V307 HydrophobicContact CB-CG1 4.16Å; C294-V307 CarbonylContact O-C 3.5Å; C294-V307 WeakPolarHBondContact O-CA 3.25Å; R304-V307 VanDerWaalsContact NH1-CG2 3.31Å; V307-A309 HydrophobicContact CG1-CB 4.48Å
308L97.5Very high97.1Very high4 Ų437.7 Ų37.72%0.02120%0.201CC..EExtended strand (participates in β ladder)trans-10195.7170.6-52.4-178000108.1L45 L286 C294 I296 W339L45-L308 HydrophobicContact CB-CD2 3.71Å; L45-L308 HydrophobicContact CD1-CD1 4.44Å; L45-L308 HydrophobicContact CD1-CD2 4.09Å; L45-L308 HydrophobicContact CG-CD2 4.17Å; L286-L308 HydrophobicContact CD2-CD1 4.34Å; C294-L308 HydrophobicContact CB-CB 4.08Å; C294-L308 HydrophobicContact CB-CD1 4.41Å; C294-L308 PolarHBondContact N-O 3.18Å; C294-L308 VanDerWaalsContact N-O 3.09Å; C294-L308 PolarHBondContact O-N 3.12Å; I296-L308 HydrophobicContact CD1-CD2 3.98Å; I296-L308 HydrophobicContact CD1-CG 4.08Å; I296-L308 HydrophobicContact CG1-CG 4.35Å; L308-W339 HydrophobicContact CB-CD2 4.42Å; L308-W339 HydrophobicContact CB-CE3 4.4Å; L308-W339 HydrophobicContact CB-CH2 4.26Å; L308-W339 HydrophobicContact CB-CZ2 4.27Å; L308-W339 HydrophobicContact CB-CZ3 4.33Å; L308-W339 HydrophobicContact CD1-CD2 4.17Å; L308-W339 HydrophobicContact CD1-CG 4.06Å; L308-W339 HydrophobicContact CD2-CD2 4.25Å; L308-W339 HydrophobicContact CD2-CE3 3.96Å; L308-W339 HydrophobicContact CD2-CZ3 4.43Å
309A96.5Very high97.1Very high69 Ų6938 Ų3857%0.5721%0.206SC*.EExtended strand (participates in β ladder)trans-103.6116.317500000109N293 V307N293-A309 WeakPolarHBondContact OD1-CB 3.44Å; V307-A309 HydrophobicContact CG1-CB 4.48Å
310G96.4Very high97.1Very high20 Ų2039.2 Ų39.221%0.20621%0.213CC..  trans-175.91.8177.300000115.4R337G310-R337 PolarHBondContact O-NE 2.92Å; G310-R337 PolarHBondContact O-NH2 3.16Å
311H98.3Very high97.2Very high12 Ų1236.8 Ų36.86%0.05620%0.2CC..  trans-99.7149.3171.2-74.6-70.1000110.1V315 T329 S331 D333 F335H311-V315 HydrophobicContact CB-CG2 4.4Å; H311-T329 PolarHBondContact NE2-OG1 2.88Å; H311-S331 VanDerWaalsContact CG-CB 3.43Å; H311-S331 WeakPolarHBondContact ND1-CB 3.26Å; H311-D333 WeakPolarHBondContact CA-OD2 3.24Å; H311-D333 WeakPolarHBondContact CB-OD2 3.48Å; H311-D333 IonicContact CE1-OD1 2.71Å; H311-D333 IonicContact CE1-OD2 3.74Å; H311-D333 IonicContact CG-OD2 2.72Å; H311-D333 IonicContact ND1-OD1 3.83Å; H311-D333 PolarHBondContact ND1-OD1 2.94Å; H311-D333 IonicContact ND1-OD2 2.88Å; H311-D333 PolarHBondContact ND1-OD2 3.36Å; H311-F335 PolarHBondContact CE1-O 3.18Å
312D97.9Very high97.2Very high128 Ų12841.6 Ų41.668%0.68422%0.223SC*.SBendtrans-97.87.1179.4-61.3-45.3000111.9D333D312-D333 HydrophobicContact CB-CB 4.41Å; D312-D333 PolarHBondContact N-OD2 3.36Å
313N98.1Very high97.3Very high53 Ų5342.7 Ų42.728%0.28323%0.23SC..SBendtrans-156.9173178.9-150-36.7000110.1F292 V315 S331 W332 D333F292-N313 WeakPolarHBondContact CB-O 3.2Å; F292-N313 VanDerWaalsContact CD1-CA 3.48Å; F292-N313 VanDerWaalsContact CG-C 3.47Å; N313-V315 PolarHBondContact O-N 3.06Å; N313-S331 PolarHBondContact O-OG 3.12Å; N313-W332 HydrophobicContact CB-CB 3.91Å; N313-D333 HydrophobicContact CB-CB 4.11Å
314R98.1Very high97.4Very high74 Ų7439.6 Ų39.628%0.27923%0.225SC..  trans-41126.3-179.8171.6-175.1-70-165.5-9.1111.3T274 D290 S316 S331 W332T274-R314 HydrophobicContact CG2-CG 3.87Å; D290-R314 VanDerWaalsContact CG-NE 3.34Å; D290-R314 VanDerWaalsContact CG-NH2 3.26Å; D290-R314 VanDerWaalsContact OD1-CD 3.23Å; D290-R314 WeakPolarHBondContact OD1-CD 3.14Å; D290-R314 WeakPolarHBondContact OD1-CG 3.47Å; D290-R314 IonicContact OD1-CZ 2.79Å; D290-R314 IonicContact OD1-NE 3.56Å; D290-R314 PolarHBondContact OD1-NE 3.26Å; D290-R314 IonicContact OD1-NH1 3.34Å; D290-R314 IonicContact OD1-NH2 3.7Å; D290-R314 PolarHBondContact OD1-NH2 3.03Å; D290-R314 IonicContact OD2-CZ 3.29Å; D290-R314 IonicContact OD2-NE 3.97Å; D290-R314 IonicContact OD2-NH2 2.67Å; D290-R314 PolarHBondContact OD2-NH2 3.04Å; R314-S316 PolarHBondContact O-N 3.31Å; R314-S331 VanDerWaalsContact O-CA 3.26Å; R314-S331 WeakPolarHBondContact O-CA 3.32Å; R314-S331 WeakPolarHBondContact O-CB 3.25Å; R314-S331 PolarHBondContact O-OG 2.85Å; R314-W332 HydrophobicContact CB-CD2 4.12Å; R314-W332 HydrophobicContact CB-CE3 4.1Å; R314-W332 HydrophobicContact CB-CG 4.33Å; R314-W332 HydrophobicContact CG-CD2 4.5Å; R314-W332 PolarHBondContact O-N 3.1Å; R314-W332 VanDerWaalsContact O-N 3.08Å
315V98.6Very high97.4Very high0 Ų040.5 Ų40.50%024%0.235CC..EExtended strand (participates in β ladder)trans-72.1113.1167179.60000105.5T274 Y289 F292 H311 N313 T329 G330T274-V315 WeakPolarHBondContact CB-O 3.33Å; T274-V315 WeakPolarHBondContact CG2-O 3.37Å; T274-V315 PolarHBondContact OG1-O 3.4Å; Y289-V315 PolarHBondContact O-N 2.79Å; F292-V315 WeakPolarHBondContact O-CG2 3.2Å; H311-V315 HydrophobicContact CB-CG2 4.4Å; N313-V315 PolarHBondContact O-N 3.06Å; V315-T329 HydrophobicContact CG1-CG2 4.43Å; V315-G330 CarbonylContact C-O 3.58Å
316S98.5Very high97.5Very high15 Ų1540.5 Ų40.511%0.10524%0.237CC..EExtended strand (participates in β ladder)trans-94.4-28.1-173.953.80000112.5I58 R314 G330I58-S316 VanDerWaalsContact O-CB 3.3Å; I58-S316 WeakPolarHBondContact O-CB 3.22Å; I58-S316 PolarHBondContact O-OG 3.39Å; R314-S316 PolarHBondContact O-N 3.31Å; S316-G330 PolarHBondContact N-O 3.46Å; S316-G330 PolarHBondContact OG-O 3.05Å
317C98.5Very high97.6Very high10 Ų1041 Ų417%0.06824%0.239CC..EExtended strand (participates in β ladder)trans-149.3151.9-179.159.90000111M61 T329 G330M61-C317 HydrophobicContact CG-CB 4.14Å; M61-C317 VanDerWaalsContact CG-SG 3.51Å; C317-T329 WeakPolarHBondContact O-CA 3.42Å; C317-G330 PolarHBondContact N-O 3.34Å; C317-G330 PolarHBondContact O-N 3Å
318L98.3Very high97.7Very high17 Ų1738.4 Ų38.49%0.08922%0.223CC..EExtended strand (participates in β ladder)trans-147.9155.8172.971.588.5000110.2S275 A277 L286 C328 T329S275-L318 WeakPolarHBondContact O-CD2 3.35Å; S275-L318 WeakPolarHBondContact OG-CD2 3.33Å; S275-L318 PolarHBondContact OG-N 3.25Å; A277-L318 HydrophobicContact CB-CD1 3.24Å; L286-L318 HydrophobicContact CB-CD1 4.18Å; L318-C328 CarbonylContact C-O 3.57Å; L318-C328 WeakPolarHBondContact CA-O 3.5Å; L318-T329 HydrophobicContact CB-CG2 4.14Å
319G98Very high97.7Very high11 Ų1138.3 Ų38.311%0.11322%0.223CC..EExtended strand (participates in β ladder)trans-158.3142.7175.900000111.7W63 V327 C328W63-G319 PolarHBondContact NE1-O 2.99Å; G319-V327 CarbonylContact O-C 3.55Å; G319-V327 WeakPolarHBondContact O-CA 3.24Å; G319-C328 PolarHBondContact N-O 2.86Å; G319-C328 PolarHBondContact O-N 3.34Å
320V98.2Very high97.8Very high27 Ų2735 Ų3516%0.16420%0.195CC..EExtended strand (participates in β ladder)trans-96.2140.5172.3-172.90000108.3A277 F278 L286 V327A277-V320 HydrophobicContact CB-CG2 3.94Å; F278-V320 VanDerWaalsContact O-CG2 3.29Å; F278-V320 WeakPolarHBondContact O-CG2 3.44Å; L286-V320 HydrophobicContact CD1-CG2 3.97Å; V320-V327 HydrophobicContact CG1-CG2 4.5Å; V320-V327 HydrophobicContact CG2-CG2 4.07Å
321S97.6Very high97.9Very high4 Ų434 Ų343%0.02819%0.186CC..  trans-65.4150.2174.259.70000111.5D323 G324 M325 A326S321-D323 WeakPolarHBondContact CB-OD1 3.39Å; S321-D323 PolarHBondContact O-N 2.78Å; S321-D323 PolarHBondContact OG-OD1 2.81Å; S321-G324 WeakPolarHBondContact O-CA 3.33Å; S321-G324 PolarHBondContact O-N 2.96Å; S321-M325 PolarHBondContact OG-N 3.31Å; S321-A326 PolarHBondContact N-O 2.82Å; S321-A326 PolarHBondContact OG-N 2.79Å; S321-A326 VanDerWaalsContact OG-N 3.09Å; S321-A326 PolarHBondContact OG-O 2.88Å
322E95.9Very high98Very high119 Ų11935.7 Ų35.756%0.55619%0.191SC*.THydrogen-bonded Turntrans-55.2-37.1-178.6-129.884.8-170.100112.9S67 K280 G324S67-E322 WeakPolarHBondContact OG-CB 3.34Å; S67-E322 PolarHBondContact OG-N 2.9Å; K280-E322 PolarHBondContact NZ-O 2.99Å; E322-G324 VanDerWaalsContact C-N 3.27Å; E322-G324 PolarHBondContact O-N 2.83Å
323D97Very high98Very high52 Ų5230.6 Ų30.628%0.27816%0.164SC..THydrogen-bonded Turntrans-75.8-10.2176.569.3-0.6000114S67 K280 S321 M325S67-D323 WeakPolarHBondContact CB-OD2 3.48Å; S67-D323 PolarHBondContact OG-N 3.26Å; K280-D323 WeakPolarHBondContact CD-O 3.43Å; S321-D323 WeakPolarHBondContact CB-OD1 3.39Å; S321-D323 PolarHBondContact O-N 2.78Å; S321-D323 PolarHBondContact OG-OD1 2.81Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.24Å; D323-M325 VanDerWaalsContact CG-CG 3.41Å; D323-M325 PolarHBondContact O-N 3.1Å; D323-M325 WeakPolarHBondContact OD1-CB 3.36Å; D323-M325 PolarHBondContact OD1-N 3.01Å; D323-M325 VanDerWaalsContact OD2-CG 3.24Å; D323-M325 WeakPolarHBondContact OD2-CG 3.33Å
324G96.8Very high98Very high34 Ų3429.1 Ų29.135%0.35116%0.158SC..SBendtrans74.67.3-17800000115.1S321 E322S321-G324 WeakPolarHBondContact O-CA 3.33Å; S321-G324 PolarHBondContact O-N 2.96Å; E322-G324 VanDerWaalsContact C-N 3.27Å; E322-G324 PolarHBondContact O-N 2.83Å
325M96.9Very high98Very high132 Ų13228.8 Ų28.865%0.6516%0.159SC*.SBendtrans-77.1-22.2-174.2-70-68.2-179.900114S321 D323 N340S321-M325 PolarHBondContact OG-N 3.31Å; D323-M325 VanDerWaalsContact C-N 3.27Å; D323-M325 HydrophobicContact CB-CG 4.24Å; D323-M325 VanDerWaalsContact CG-CG 3.41Å; D323-M325 PolarHBondContact O-N 3.1Å; D323-M325 WeakPolarHBondContact OD1-CB 3.36Å; D323-M325 PolarHBondContact OD1-N 3.01Å; D323-M325 VanDerWaalsContact OD2-CG 3.24Å; D323-M325 WeakPolarHBondContact OD2-CG 3.33Å; M325-N340 VanDerWaalsContact O-CB 3.29Å; M325-N340 WeakPolarHBondContact O-CB 3.46Å
326A97.3Very high98Very high14 Ų1428.8 Ų28.812%0.11616%0.159CC..  trans-147.8153.1-175.900000112.6W63 S321 I338 W339W63-A326 HydrophobicContact CZ2-CB 4.39Å; S321-A326 PolarHBondContact N-O 2.82Å; S321-A326 PolarHBondContact OG-N 2.79Å; S321-A326 VanDerWaalsContact OG-N 3.09Å; S321-A326 PolarHBondContact OG-O 2.88Å; A326-I338 HydrophobicContact CB-CG2 3.74Å; A326-W339 WeakPolarHBondContact CA-O 3.12Å
327V98.1Very high98Very high12 Ų1231 Ų317%0.07317%0.165CC..EExtended strand (participates in β ladder)trans-114.4135.1168.4-176.90000107.8L45 L286 G319 V320 I338 W339L45-V327 HydrophobicContact CD1-CG2 4.31Å; L286-V327 HydrophobicContact CD2-CB 4.42Å; L286-V327 HydrophobicContact CD2-CG1 3.82Å; L286-V327 HydrophobicContact CD2-CG2 3.89Å; G319-V327 CarbonylContact O-C 3.55Å; G319-V327 WeakPolarHBondContact O-CA 3.24Å; V320-V327 HydrophobicContact CG1-CG2 4.5Å; V320-V327 HydrophobicContact CG2-CG2 4.07Å; V327-I338 CarbonylContact O-C 3.55Å; V327-I338 VanDerWaalsContact O-CA 3.31Å; V327-I338 WeakPolarHBondContact O-CA 3.49Å; V327-W339 HydrophobicContact CB-CB 4.41Å; V327-W339 PolarHBondContact N-O 3.46Å; V327-W339 PolarHBondContact O-N 3.05Å
328C98.5Very high98Very high0 Ų030.9 Ų30.90%016%0.164CC..EExtended strand (participates in β ladder)trans-108.9137.3168.5-167.90000109.7M61 W63 L318 G319 R337 I338M61-C328 HydrophobicContact CE-CB 3.54Å; M61-C328 HydrophobicContact SD-CB 4.26Å; W63-C328 HydrophobicContact CZ2-CB 3.55Å; L318-C328 CarbonylContact C-O 3.57Å; L318-C328 WeakPolarHBondContact CA-O 3.5Å; G319-C328 PolarHBondContact N-O 2.86Å; G319-C328 PolarHBondContact O-N 3.34Å; C328-R337 CarbonylContact C-O 3.51Å; C328-R337 VanDerWaalsContact CA-O 3.29Å; C328-R337 WeakPolarHBondContact CA-O 3.39Å; C328-I338 HydrophobicContact CB-CG1 4.47Å
329T98.8Very high98Very high1 Ų130.6 Ų30.61%0.00616%0.161CC..EExtended strand (participates in β ladder)trans-119.3138.2169570000109.1C294 H311 V315 C317 L318 L336 R337 W339C294-T329 HydrophobicContact CB-CG2 4.49Å; H311-T329 PolarHBondContact NE2-OG1 2.88Å; V315-T329 HydrophobicContact CG1-CG2 4.43Å; C317-T329 WeakPolarHBondContact O-CA 3.42Å; L318-T329 HydrophobicContact CB-CG2 4.14Å; T329-L336 CarbonylContact O-C 3.6Å; T329-L336 WeakPolarHBondContact O-CA 3.33Å; T329-R337 PolarHBondContact N-O 3.27Å; T329-R337 PolarHBondContact O-N 2.7Å; T329-W339 PolarHBondContact OG1-NE1 2.76Å
330G98.7Very high97.7Very high0 Ų034.6 Ų34.60%018%0.18CC..EExtended strand (participates in β ladder)trans-116.2147.2170.500000110.3V315 S316 C317V315-G330 CarbonylContact C-O 3.58Å; S316-G330 PolarHBondContact N-O 3.46Å; S316-G330 PolarHBondContact OG-O 3.05Å; C317-G330 PolarHBondContact N-O 3.34Å; C317-G330 PolarHBondContact O-N 3Å
331S98.8Very high97.7Very high0 Ų035 Ų350%018%0.181CC..EExtended strand (participates in β ladder)trans-139.4163.4-174.6167.90000112.4I58 H311 N313 R314 D333 S334 F335I58-S331 WeakPolarHBondContact CB-O 3.46Å; I58-S331 PolarHBondContact N-O 3.49Å; H311-S331 VanDerWaalsContact CG-CB 3.43Å; H311-S331 WeakPolarHBondContact ND1-CB 3.26Å; N313-S331 PolarHBondContact O-OG 3.12Å; R314-S331 VanDerWaalsContact O-CA 3.26Å; R314-S331 WeakPolarHBondContact O-CA 3.32Å; R314-S331 WeakPolarHBondContact O-CB 3.25Å; R314-S331 PolarHBondContact O-OG 2.85Å; S331-D333 VanDerWaalsContact CB-OD1 3.27Å; S331-D333 WeakPolarHBondContact CB-OD1 3.21Å; S331-D333 PolarHBondContact O-N 2.94Å; S331-D333 PolarHBondContact OG-N 2.92Å; S331-D333 VanDerWaalsContact OG-N 3.15Å; S331-D333 PolarHBondContact OG-OD1 2.81Å; S331-S334 PolarHBondContact O-N 2.82Å; S331-F335 PolarHBondContact N-O 3.4Å
332W98.6Very high97.7Very high46 Ų4636.6 Ų36.617%0.17419%0.189CC..THydrogen-bonded Turntrans-65-8.4169.7-74.18.6000114.1K57 Y59 N313 R314 S334K57-W332 HydrophobicContact CB-CB 4.22Å; K57-W332 HydrophobicContact CB-CG 3.98Å; K57-W332 HydrophobicContact CD-CB 4.26Å; K57-W332 HydrophobicContact CD-CD2 3.81Å; K57-W332 HydrophobicContact CD-CE3 4.15Å; K57-W332 HydrophobicContact CD-CG 3.89Å; K57-W332 HydrophobicContact CG-CB 3.9Å; K57-W332 HydrophobicContact CG-CD2 4.38Å; K57-W332 HydrophobicContact CG-CG 3.91Å; Y59-W332 HydrophobicContact CE2-CZ2 4.5Å; Y59-W332 AromaticContact CE2-NE1 3.73Å; N313-W332 HydrophobicContact CB-CB 3.91Å; R314-W332 HydrophobicContact CB-CD2 4.12Å; R314-W332 HydrophobicContact CB-CE3 4.1Å; R314-W332 HydrophobicContact CB-CG 4.33Å; R314-W332 HydrophobicContact CG-CD2 4.5Å; R314-W332 PolarHBondContact O-N 3.1Å; R314-W332 VanDerWaalsContact O-N 3.08Å; W332-S334 PolarHBondContact O-N 2.9Å
333D98.3Very high97.8Very high21 Ų2132.1 Ų32.111%0.11217%0.169CC..THydrogen-bonded Turntrans-74.81.6169.569.98.7000114H311 D312 N313 S331 F335H311-D333 WeakPolarHBondContact CA-OD2 3.24Å; H311-D333 WeakPolarHBondContact CB-OD2 3.48Å; H311-D333 IonicContact CE1-OD1 2.71Å; H311-D333 IonicContact CE1-OD2 3.74Å; H311-D333 IonicContact CG-OD2 2.72Å; H311-D333 IonicContact ND1-OD1 3.83Å; H311-D333 PolarHBondContact ND1-OD1 2.94Å; H311-D333 IonicContact ND1-OD2 2.88Å; H311-D333 PolarHBondContact ND1-OD2 3.36Å; D312-D333 HydrophobicContact CB-CB 4.41Å; D312-D333 PolarHBondContact N-OD2 3.36Å; N313-D333 HydrophobicContact CB-CB 4.11Å; S331-D333 VanDerWaalsContact CB-OD1 3.27Å; S331-D333 WeakPolarHBondContact CB-OD1 3.21Å; S331-D333 PolarHBondContact O-N 2.94Å; S331-D333 PolarHBondContact OG-N 2.92Å; S331-D333 VanDerWaalsContact OG-N 3.15Å; S331-D333 PolarHBondContact OG-OD1 2.81Å; D333-F335 VanDerWaalsContact C-N 3.28Å; D333-F335 HydrophobicContact CB-CD2 4.17Å; D333-F335 VanDerWaalsContact O-CD2 3.3Å; D333-F335 WeakPolarHBondContact O-CD2 3.31Å; D333-F335 WeakPolarHBondContact O-CE2 3.28Å; D333-F335 PolarHBondContact O-N 3.23Å; D333-F335 WeakPolarHBondContact OD1-CB 3.47Å; D333-F335 PolarHBondContact OD1-N 3.43Å
334S98.3Very high97.9Very high23 Ų2330.9 Ų30.916%0.16116%0.162CC..SBendtrans73.410-179.6-37.40000114.9A56 I58 S331 W332A56-S334 VanDerWaalsContact C-OG 3.24Å; A56-S334 WeakPolarHBondContact O-CA 3.36Å; A56-S334 VanDerWaalsContact O-CB 3.25Å; A56-S334 WeakPolarHBondContact O-CB 3.16Å; A56-S334 PolarHBondContact O-OG 3.35Å; I58-S334 VanDerWaalsContact CD1-C 3.43Å; S331-S334 PolarHBondContact O-N 2.82Å; W332-S334 PolarHBondContact O-N 2.9Å
335F98.5Very high97.9Very high66 Ų6630.7 Ų30.729%0.28915%0.15SC..  trans-108.6147177.2-59.6-67.3000112.4T50 R52 I58 H311 S331 D333T50-F335 HydrophobicContact CG2-CB 4.32Å; T50-F335 HydrophobicContact CG2-CD1 4.1Å; T50-F335 HydrophobicContact CG2-CG 4.39Å; R52-F335 HydrophobicContact CG-CD1 3.93Å; R52-F335 HydrophobicContact CG-CE1 3.84Å; I58-F335 WeakPolarHBondContact CD1-O 3.47Å; H311-F335 PolarHBondContact CE1-O 3.18Å; S331-F335 PolarHBondContact N-O 3.4Å; D333-F335 VanDerWaalsContact C-N 3.28Å; D333-F335 HydrophobicContact CB-CD2 4.17Å; D333-F335 VanDerWaalsContact O-CD2 3.3Å; D333-F335 WeakPolarHBondContact O-CD2 3.31Å; D333-F335 WeakPolarHBondContact O-CE2 3.28Å; D333-F335 PolarHBondContact O-N 3.23Å; D333-F335 WeakPolarHBondContact OD1-CB 3.47Å; D333-F335 PolarHBondContact OD1-N 3.43Å
336L98.7Very high98Very high0 Ų023.9 Ų23.90%012%0.117CC..EExtended strand (participates in β ladder)trans-106.6140.6157.6-57.694.9000110T50 L51 I58 M61 L70 W82 T329T50-L336 CarbonylContact C-O 3.43Å; T50-L336 WeakPolarHBondContact CA-O 3.35Å; L51-L336 HydrophobicContact CB-CB 4.07Å; L51-L336 HydrophobicContact CB-CD1 4.39Å; L51-L336 HydrophobicContact CD1-CB 4.06Å; L51-L336 HydrophobicContact CG-CB 4.25Å; L51-L336 PolarHBondContact N-O 3.26Å; L51-L336 PolarHBondContact O-N 2.73Å; I58-L336 HydrophobicContact CD1-CD1 3.48Å; I58-L336 VanDerWaalsContact CD1-CD1 3.48Å; I58-L336 HydrophobicContact CD1-CG 3.85Å; I58-L336 HydrophobicContact CG1-CD1 4.47Å; M61-L336 HydrophobicContact CB-CD2 3.86Å; M61-L336 HydrophobicContact CG-CD2 4.29Å; L70-L336 HydrophobicContact CD1-CD2 3.99Å; W82-L336 HydrophobicContact CZ2-CD1 4.33Å; T329-L336 CarbonylContact O-C 3.6Å; T329-L336 WeakPolarHBondContact O-CA 3.33Å
337R98.5Very high98.1Very high61 Ų6124.6 Ų24.623%0.2312%0.117CC..EExtended strand (participates in β ladder)trans-121.8132.8176.3-70.7180175.6-116.49.4110R49 T50 G310 C328 T329 W339R49-R337 WeakPolarHBondContact O-CA 3.34Å; T50-R337 HydrophobicContact CG2-CG 4.44Å; G310-R337 PolarHBondContact O-NE 2.92Å; G310-R337 PolarHBondContact O-NH2 3.16Å; C328-R337 CarbonylContact C-O 3.51Å; C328-R337 VanDerWaalsContact CA-O 3.29Å; C328-R337 WeakPolarHBondContact CA-O 3.39Å; T329-R337 PolarHBondContact N-O 3.27Å; T329-R337 PolarHBondContact O-N 2.7Å; R337-W339 HydrophobicContact CB-CZ2 3.88Å; R337-W339 HydrophobicContact CG-CZ2 4.45Å; R337-W339 PolarHBondContact O-NE1 2.97Å
338I98.2Very high98.1Very high9 Ų925.6 Ų25.65%0.04612%0.121CC..EExtended strand (participates in β ladder)trans-102.2127.7173.2-57.1174.6000108.4S47 R48 R49 L51 W63 L70 G84 A326 V327 C328S47-I338 CarbonylContact C-O 3.5Å; S47-I338 WeakPolarHBondContact CA-O 3.4Å; R48-I338 PolarHBondContact N-O 3.08Å; R49-I338 HydrophobicContact CB-CB 4.1Å; R49-I338 HydrophobicContact CB-CD1 4.2Å; R49-I338 HydrophobicContact CB-CG1 4.38Å; R49-I338 PolarHBondContact N-O 3.46Å; R49-I338 PolarHBondContact O-N 2.82Å; L51-I338 HydrophobicContact CD1-CD1 4.34Å; L51-I338 HydrophobicContact CD2-CD1 4.38Å; W63-I338 HydrophobicContact CH2-CD1 4.06Å; W63-I338 HydrophobicContact CH2-CG1 4.44Å; L70-I338 HydrophobicContact CD2-CD1 4.31Å; G84-I338 WeakPolarHBondContact O-CD1 3.49Å; A326-I338 HydrophobicContact CB-CG2 3.74Å; V327-I338 CarbonylContact O-C 3.55Å; V327-I338 VanDerWaalsContact O-CA 3.31Å; V327-I338 WeakPolarHBondContact O-CA 3.49Å; C328-I338 HydrophobicContact CB-CG1 4.47Å
339W98.1Very high98Very high11 Ų1127.8 Ų27.84%0.04213%0.131CC..EExtended strand (participates in β ladder)trans-116.6139.2-175.1-47.483.9000110.3L45 R46 L308 A326 V327 T329 R337L45-W339 HydrophobicContact CB-CB 4.08Å; L45-W339 HydrophobicContact CD1-CB 4.31Å; R46-W339 WeakPolarHBondContact O-CA 3.39Å; L308-W339 HydrophobicContact CB-CD2 4.42Å; L308-W339 HydrophobicContact CB-CE3 4.4Å; L308-W339 HydrophobicContact CB-CH2 4.26Å; L308-W339 HydrophobicContact CB-CZ2 4.27Å; L308-W339 HydrophobicContact CB-CZ3 4.33Å; L308-W339 HydrophobicContact CD1-CD2 4.17Å; L308-W339 HydrophobicContact CD1-CG 4.06Å; L308-W339 HydrophobicContact CD2-CD2 4.25Å; L308-W339 HydrophobicContact CD2-CE3 3.96Å; L308-W339 HydrophobicContact CD2-CZ3 4.43Å; A326-W339 WeakPolarHBondContact CA-O 3.12Å; V327-W339 HydrophobicContact CB-CB 4.41Å; V327-W339 PolarHBondContact N-O 3.46Å; V327-W339 PolarHBondContact O-N 3.05Å; T329-W339 PolarHBondContact OG1-NE1 2.76Å; R337-W339 HydrophobicContact CB-CZ2 3.88Å; R337-W339 HydrophobicContact CG-CZ2 4.45Å; R337-W339 PolarHBondContact O-NE1 2.97Å
340N92.9Very high98Very high95 Ų9530.2 Ų30.251%0.50814%0.142SC..  trans-158.90164.676.28.4000113.2R46 R48 M325R46-N340 PolarHBondContact N-O 3.41Å; R46-N340 VanDerWaalsContact N-O 3.1Å; R46-N340 PolarHBondContact O-N 2.67Å; R48-N340 WeakPolarHBondContact CD-OD1 3.44Å; R48-N340 WeakPolarHBondContact CG-OD1 3.45Å; R48-N340 PolarHBondContact NE-O 2.79Å; R48-N340 PolarHBondContact NE-OD1 3.42Å; R48-N340 PolarHBondContact NH2-O 3.08Å; M325-N340 VanDerWaalsContact O-CB 3.29Å; M325-N340 WeakPolarHBondContact O-CB 3.46Å

Retrieved 340 of 340 residues in 478.3 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).