A0A060XYR3_ONCMY Loading...

Amine oxidase

AlphaFold DB , UniProt , Accession A0A060XYR3, Species ONCMY (Oncorhynchus mykiss, Rainbow trout), Gene n/a, Length 763 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M55Low77Confident161 Ų161110.7 Ų110.779%0.79357%0.565SS**  0119.10-76.7163.578.300108.8V5 L9M1-V5 HydrophobicContact CB-CB 4.46Å; M1-V5 HydrophobicContact CB-CG1 4.49Å; M1-V5 HydrophobicContact CE-CG1 3.65Å; M1-V5 HydrophobicContact CG-CG1 4.27Å; M1-L9 HydrophobicContact CE-CD1 3.15Å
2T68.7Low78Confident95 Ų95114.3 Ų114.358%0.58357%0.574SS**  trans-62.5152.8176.147.20000110.4L4 V5 K6T2-L4 PolarHBondContact O-N 3.45Å; T2-L4 VanDerWaalsContact O-N 3.07Å; T2-V5 PolarHBondContact O-N 3.07Å; T2-V5 WeakPolarHBondContact OG1-CG2 3.37Å; T2-K6 PolarHBondContact O-N 2.91Å
3S74.6Confident78.7Confident87 Ų87108.4 Ų108.461%0.60856%0.56SS**Hα-helixtrans-48.7-36.9178.9-178.80000112.3V5 K6 W7S3-V5 PolarHBondContact O-N 3.38Å; S3-K6 PolarHBondContact O-N 3.13Å; S3-W7 VanDerWaalsContact O-CD1 3.28Å; S3-W7 PolarHBondContact O-N 3.31Å; S3-W7 VanDerWaalsContact O-N 3.13Å
4L77.4Confident79.4Confident121 Ų121107.7 Ų107.763%0.63456%0.557SS**Hα-helixtrans-59.7-42.7175.9-162.977.8000113.3T2 K6 W7 I8T2-L4 PolarHBondContact O-N 3.45Å; T2-L4 VanDerWaalsContact O-N 3.07Å; L4-K6 VanDerWaalsContact C-N 3.35Å; L4-K6 PolarHBondContact O-N 3.32Å; L4-W7 PolarHBondContact O-N 3.48Å; L4-I8 HydrophobicContact CD2-CD1 4.35Å; L4-I8 HydrophobicContact CG-CD1 4.04Å; L4-I8 VanDerWaalsContact O-CG1 3.26Å; L4-I8 WeakPolarHBondContact O-CG1 3.26Å; L4-I8 PolarHBondContact O-N 2.92Å
5V77.6Confident80.1Confident55 Ų55106.9 Ų106.933%0.33355%0.553SS.*Hα-helixtrans-69.6-33.9-179178.60000111.2M1 T2 S3 L9M1-V5 HydrophobicContact CB-CB 4.46Å; M1-V5 HydrophobicContact CB-CG1 4.49Å; M1-V5 HydrophobicContact CE-CG1 3.65Å; M1-V5 HydrophobicContact CG-CG1 4.27Å; T2-V5 PolarHBondContact O-N 3.07Å; T2-V5 WeakPolarHBondContact OG1-CG2 3.37Å; S3-V5 PolarHBondContact O-N 3.38Å; V5-L9 HydrophobicContact CG1-CD1 4.11Å; V5-L9 WeakPolarHBondContact O-CB 3.23Å; V5-L9 WeakPolarHBondContact O-CG 3.44Å; V5-L9 PolarHBondContact O-N 3.32Å
6K78.2Confident80.6Confident133 Ų133103.9 Ų103.958%0.57854%0.544SS*.Hα-helixtrans-64.9-45.1172.8-77.8-174.7175.8-177.20111.4T2 S3 L4 L9 I10T2-K6 PolarHBondContact O-N 2.91Å; S3-K6 PolarHBondContact O-N 3.13Å; L4-K6 VanDerWaalsContact C-N 3.35Å; L4-K6 PolarHBondContact O-N 3.32Å; K6-L9 PolarHBondContact O-N 2.95Å; K6-I10 VanDerWaalsContact O-CG1 3.23Å; K6-I10 WeakPolarHBondContact O-CG1 3.4Å; K6-I10 PolarHBondContact O-N 3.36Å
7W82.8Confident81.1Confident175 Ų175102.8 Ų102.866%0.66354%0.542SS*.Hα-helixtrans-65-39.1176.9-81.8108.2000112.8S3 L4 I10 L11S3-W7 VanDerWaalsContact O-CD1 3.28Å; S3-W7 PolarHBondContact O-N 3.31Å; S3-W7 VanDerWaalsContact O-N 3.13Å; L4-W7 PolarHBondContact O-N 3.48Å; W7-I10 PolarHBondContact O-N 3.03Å; W7-L11 WeakPolarHBondContact O-CB 3.49Å; W7-L11 PolarHBondContact O-N 2.89Å
8I82.5Confident81.5Confident90 Ų90102.2 Ų102.246%0.46254%0.538SS..Hα-helixtrans-63.3-43.6175.3-70.4167000111L4 L11 F12L4-I8 HydrophobicContact CD2-CD1 4.35Å; L4-I8 HydrophobicContact CG-CD1 4.04Å; L4-I8 VanDerWaalsContact O-CG1 3.26Å; L4-I8 WeakPolarHBondContact O-CG1 3.26Å; L4-I8 PolarHBondContact O-N 2.92Å; I8-L11 PolarHBondContact O-N 3.42Å; I8-F12 WeakPolarHBondContact O-CB 3.34Å; I8-F12 PolarHBondContact O-N 2.87Å
9L81.8Confident81.8Confident99 Ų9999.2 Ų99.252%0.51853%0.529SS..Hα-helixtrans-68.8-36.9178.2-75.8166.2000112.9M1 V5 K6 L11 F12 G13M1-L9 HydrophobicContact CE-CD1 3.15Å; V5-L9 HydrophobicContact CG1-CD1 4.11Å; V5-L9 WeakPolarHBondContact O-CB 3.23Å; V5-L9 WeakPolarHBondContact O-CG 3.44Å; V5-L9 PolarHBondContact O-N 3.32Å; K6-L9 PolarHBondContact O-N 2.95Å; L9-L11 VanDerWaalsContact C-N 3.35Å; L9-F12 PolarHBondContact O-N 3.42Å; L9-G13 PolarHBondContact O-N 3.49Å
10I82.8Confident81.8Confident93 Ų9398.6 Ų98.648%0.47753%0.526SS..Hα-helixtrans-62.9-44.5172.5-69.4165.5000109.9K6 W7 G13 L14K6-I10 VanDerWaalsContact O-CG1 3.23Å; K6-I10 WeakPolarHBondContact O-CG1 3.4Å; K6-I10 PolarHBondContact O-N 3.36Å; W7-I10 PolarHBondContact O-N 3.03Å; I10-G13 PolarHBondContact O-N 2.89Å; I10-L14 WeakPolarHBondContact O-CB 3.46Å; I10-L14 PolarHBondContact O-N 3.34Å
11L86.3Confident81.8Confident109 Ų10998.5 Ų98.557%0.57153%0.525SS*.Hα-helixtrans-62.8-43.1177.4-162.581.7000111.4W7 I8 L9 L14 I15W7-L11 WeakPolarHBondContact O-CB 3.49Å; W7-L11 PolarHBondContact O-N 2.89Å; I8-L11 PolarHBondContact O-N 3.42Å; L9-L11 VanDerWaalsContact C-N 3.35Å; L11-L14 PolarHBondContact O-N 3.35Å; L11-I15 HydrophobicContact CD2-CD1 4.31Å; L11-I15 HydrophobicContact CG-CD1 4.07Å; L11-I15 WeakPolarHBondContact O-CB 3.34Å; L11-I15 VanDerWaalsContact O-CG1 3.24Å; L11-I15 WeakPolarHBondContact O-CG1 3.24Å; L11-I15 PolarHBondContact O-N 2.89Å
12F88.3Confident83Confident153 Ų15394.3 Ų94.367%0.67151%0.508SS*.Hα-helixtrans-64.5-41.1177-132-87.7000112I8 L9 I15 S16I8-F12 WeakPolarHBondContact O-CB 3.34Å; I8-F12 PolarHBondContact O-N 2.87Å; L9-F12 PolarHBondContact O-N 3.42Å; F12-I15 PolarHBondContact O-N 2.87Å; F12-S16 WeakPolarHBondContact O-CB 3.46Å; F12-S16 PolarHBondContact O-N 2.93Å
13G87.8Confident83.4Confident38 Ų3894 Ų9439%0.39250%0.502SS..Hα-helixtrans-62.1-43.717300000112.1L9 I10 S16 V17L9-G13 PolarHBondContact O-N 3.49Å; I10-G13 PolarHBondContact O-N 2.89Å; G13-S16 PolarHBondContact O-N 3.29Å; G13-V17 VanDerWaalsContact O-CG2 3.3Å; G13-V17 WeakPolarHBondContact O-CG2 3.22Å; G13-V17 PolarHBondContact O-N 2.93Å
14L87.9Confident83.4Confident99 Ų9994.2 Ų94.252%0.51850%0.5SS..Hα-helixtrans-64.2-44.9177.7-130.4106.7000111.8I10 L11 S16 V17 I18I10-L14 WeakPolarHBondContact O-CB 3.46Å; I10-L14 PolarHBondContact O-N 3.34Å; L11-L14 PolarHBondContact O-N 3.35Å; L14-S16 VanDerWaalsContact C-N 3.33Å; L14-S16 PolarHBondContact O-N 2.9Å; L14-V17 PolarHBondContact O-N 3.33Å; L14-I18 HydrophobicContact CD2-CD1 4.08Å; L14-I18 WeakPolarHBondContact O-CB 3.3Å; L14-I18 VanDerWaalsContact O-CG1 3.25Å; L14-I18 WeakPolarHBondContact O-CG1 3.25Å; L14-I18 PolarHBondContact O-N 3.48Å
15I89.8Confident82.9Confident96 Ų9692.5 Ų92.549%0.49250%0.497SS..Hα-helixtrans-62.6-42177.1-69.3166.3000110.3L11 F12 I18 A19L11-I15 HydrophobicContact CD2-CD1 4.31Å; L11-I15 HydrophobicContact CG-CD1 4.07Å; L11-I15 WeakPolarHBondContact O-CB 3.34Å; L11-I15 VanDerWaalsContact O-CG1 3.24Å; L11-I15 WeakPolarHBondContact O-CG1 3.24Å; L11-I15 PolarHBondContact O-N 2.89Å; F12-I15 PolarHBondContact O-N 2.87Å; I15-I18 PolarHBondContact O-N 2.82Å; I15-A19 VanDerWaalsContact O-CB 3.22Å; I15-A19 WeakPolarHBondContact O-CB 3.46Å; I15-A19 PolarHBondContact O-N 2.89Å
16S88.4Confident82.3Confident59 Ų5996.3 Ų96.341%0.41352%0.515SS..Hα-helixtrans-64.8-41.2177-175.80000112.4F12 G13 L14 A19 N20F12-S16 WeakPolarHBondContact O-CB 3.46Å; F12-S16 PolarHBondContact O-N 2.93Å; G13-S16 PolarHBondContact O-N 3.29Å; L14-S16 VanDerWaalsContact C-N 3.33Å; L14-S16 PolarHBondContact O-N 2.9Å; S16-A19 PolarHBondContact O-N 3.33Å; S16-N20 WeakPolarHBondContact O-CB 3.37Å; S16-N20 PolarHBondContact O-N 3.47Å; S16-N20 PolarHBondContact O-ND2 3.25Å
17V89.6Confident81.4Confident85 Ų8599.5 Ų99.552%0.51552%0.524SS..Hα-helixtrans-65.5-45.2176170.20000110.7G13 L14 N20 I21G13-V17 VanDerWaalsContact O-CG2 3.3Å; G13-V17 WeakPolarHBondContact O-CG2 3.22Å; G13-V17 PolarHBondContact O-N 2.93Å; L14-V17 PolarHBondContact O-N 3.33Å; V17-N20 PolarHBondContact O-N 3.37Å; V17-I21 HydrophobicContact CG1-CD1 3.77Å; V17-I21 HydrophobicContact CG1-CG1 4.43Å; V17-I21 VanDerWaalsContact O-CG1 3.26Å; V17-I21 WeakPolarHBondContact O-CG1 3.24Å; V17-I21 PolarHBondContact O-N 2.77Å
18I88.4Confident80Confident92 Ų9294.1 Ų94.147%0.47251%0.513SS..Hα-helixtrans-62.8-45.1176.9-68.3167000110.5L14 I15 N20 I21 V22L14-I18 HydrophobicContact CD2-CD1 4.08Å; L14-I18 WeakPolarHBondContact O-CB 3.3Å; L14-I18 VanDerWaalsContact O-CG1 3.25Å; L14-I18 WeakPolarHBondContact O-CG1 3.25Å; L14-I18 PolarHBondContact O-N 3.48Å; I15-I18 PolarHBondContact O-N 2.82Å; I18-N20 VanDerWaalsContact C-N 3.34Å; I18-N20 PolarHBondContact O-N 2.84Å; I18-I21 PolarHBondContact O-N 3.43Å; I18-V22 HydrophobicContact CG2-CG2 4.34Å; I18-V22 WeakPolarHBondContact O-CB 3.2Å; I18-V22 VanDerWaalsContact O-CG2 3.26Å; I18-V22 WeakPolarHBondContact O-CG2 3.21Å; I18-V22 PolarHBondContact O-N 3.43Å
19A86.1Confident78.5Confident44 Ų4493.4 Ų93.436%0.36453%0.529SS..Hα-helixtrans-61.8-41.7177.400000111.7I15 S16 V22 I23I15-A19 VanDerWaalsContact O-CB 3.22Å; I15-A19 WeakPolarHBondContact O-CB 3.46Å; I15-A19 PolarHBondContact O-N 2.89Å; S16-A19 PolarHBondContact O-N 3.33Å; A19-V22 PolarHBondContact O-N 3.45Å; A19-I23 WeakPolarHBondContact O-CB 3.37Å; A19-I23 WeakPolarHBondContact O-CG1 3.26Å; A19-I23 PolarHBondContact O-N 2.82Å
20N81.9Confident77.1Confident88 Ų8899.6 Ų99.647%0.47155%0.545SS..Hα-helixtrans-67.4-39.1175-82.7-66.8000112.4S16 V17 I18 V22 I23 V24S16-N20 WeakPolarHBondContact O-CB 3.37Å; S16-N20 PolarHBondContact O-N 3.47Å; S16-N20 PolarHBondContact O-ND2 3.25Å; V17-N20 PolarHBondContact O-N 3.37Å; I18-N20 VanDerWaalsContact C-N 3.34Å; I18-N20 PolarHBondContact O-N 2.84Å; N20-V22 VanDerWaalsContact C-N 3.34Å; N20-I23 PolarHBondContact O-N 2.87Å; N20-V24 VanDerWaalsContact O-CB 3.24Å; N20-V24 WeakPolarHBondContact O-CB 3.45Å; N20-V24 WeakPolarHBondContact O-CG2 3.26Å; N20-V24 PolarHBondContact O-N 2.85Å
21I82.4Confident75.7Confident97 Ų9799.6 Ų99.650%0.49755%0.546SS..Hα-helixtrans-63-43.3173.7-70167000110.2V17 I18 V24 C25V17-I21 HydrophobicContact CG1-CD1 3.77Å; V17-I21 HydrophobicContact CG1-CG1 4.43Å; V17-I21 VanDerWaalsContact O-CG1 3.26Å; V17-I21 WeakPolarHBondContact O-CG1 3.24Å; V17-I21 PolarHBondContact O-N 2.77Å; I18-I21 PolarHBondContact O-N 3.43Å; I21-V24 PolarHBondContact O-N 3.27Å; I21-C25 WeakPolarHBondContact O-CB 3.15Å; I21-C25 PolarHBondContact O-N 2.77Å; I21-C25 PolarHBondContact O-SG 3.4Å
22V79.7Confident74.3Confident73 Ų7398.9 Ų98.944%0.44255%0.547SS..Hα-helixtrans-65-44.8177.4170.90000110.9I18 A19 N20 C25 L26I18-V22 HydrophobicContact CG2-CG2 4.34Å; I18-V22 WeakPolarHBondContact O-CB 3.2Å; I18-V22 VanDerWaalsContact O-CG2 3.26Å; I18-V22 WeakPolarHBondContact O-CG2 3.21Å; I18-V22 PolarHBondContact O-N 3.43Å; A19-V22 PolarHBondContact O-N 3.45Å; N20-V22 VanDerWaalsContact C-N 3.34Å; V22-C25 PolarHBondContact O-N 3.45Å; V22-L26 HydrophobicContact CG1-CD1 3.73Å; V22-L26 HydrophobicContact CG1-CG 4.29Å; V22-L26 WeakPolarHBondContact O-CB 3.32Å; V22-L26 WeakPolarHBondContact O-CG 3.29Å; V22-L26 PolarHBondContact O-N 3.24Å
23I76.8Confident72.7Confident87 Ų8799.7 Ų99.745%0.44655%0.551SS.*Hα-helixtrans-63.1-44.3175.6-70.5166.9000110.4A19 N20 C25 L26 Y27A19-I23 WeakPolarHBondContact O-CB 3.37Å; A19-I23 WeakPolarHBondContact O-CG1 3.26Å; A19-I23 PolarHBondContact O-N 2.82Å; N20-I23 PolarHBondContact O-N 2.87Å; I23-C25 VanDerWaalsContact C-N 3.32Å; I23-C25 PolarHBondContact O-N 2.76Å; I23-L26 PolarHBondContact O-N 3.23Å; I23-Y27 HydrophobicContact CG2-CD2 3.95Å; I23-Y27 VanDerWaalsContact O-CB 3.29Å; I23-Y27 WeakPolarHBondContact O-CB 3.35Å; I23-Y27 PolarHBondContact O-N 2.81Å
24V74.7Confident71.2Confident93 Ų9399 Ų9956%0.56454%0.54SS*.Hα-helixtrans-64.7-35.2175.4169.80000111.1N20 I21 S28N20-V24 VanDerWaalsContact O-CB 3.24Å; N20-V24 WeakPolarHBondContact O-CB 3.45Å; N20-V24 WeakPolarHBondContact O-CG2 3.26Å; N20-V24 PolarHBondContact O-N 2.85Å; I21-V24 PolarHBondContact O-N 3.27Å; V24-S28 VanDerWaalsContact O-CA 3.27Å; V24-S28 WeakPolarHBondContact O-CA 2.98Å; V24-S28 WeakPolarHBondContact O-CB 3.27Å; V24-S28 PolarHBondContact O-N 3.2Å; V24-S28 PolarHBondContact O-OG 2.68Å
25C67.5Low69.4Low85 Ų8597.6 Ų97.657%0.57454%0.538SS*.Hα-helixtrans-71.7-35.8173.7-74.80000112.6I21 V22 I23 S28I21-C25 WeakPolarHBondContact O-CB 3.15Å; I21-C25 PolarHBondContact O-N 2.77Å; I21-C25 PolarHBondContact O-SG 3.4Å; V22-C25 PolarHBondContact O-N 3.45Å; I23-C25 VanDerWaalsContact C-N 3.32Å; I23-C25 PolarHBondContact O-N 2.76Å; C25-S28 PolarHBondContact O-OG 3.04Å; C25-S28 VanDerWaalsContact O-OG 3.04Å
26L65.4Low67.4Low135 Ų13598.6 Ų98.671%0.70755%0.554SS**Hα-helixtrans-73.9-34176.5-71.7170.1000112.4V22 I23V22-L26 HydrophobicContact CG1-CD1 3.73Å; V22-L26 HydrophobicContact CG1-CG 4.29Å; V22-L26 WeakPolarHBondContact O-CB 3.32Å; V22-L26 WeakPolarHBondContact O-CG 3.29Å; V22-L26 PolarHBondContact O-N 3.24Å; I23-L26 PolarHBondContact O-N 3.23Å
27Y57.8Low65.3Low199 Ų199103.4 Ų103.478%0.7857%0.567SS**Hα-helixtrans-99.3-8178.6-85.5-89.3000114.2I23 G29I23-Y27 HydrophobicContact CG2-CD2 3.95Å; I23-Y27 VanDerWaalsContact O-CB 3.29Å; I23-Y27 WeakPolarHBondContact O-CB 3.35Å; I23-Y27 PolarHBondContact O-N 2.81Å; Y27-G29 VanDerWaalsContact C-N 3.34Å; Y27-G29 PolarHBondContact O-N 2.86Å
28S54.3Low63.5Low62 Ų62102.7 Ų102.743%0.43456%0.564SS.*SBendtrans-63.5102.9168.661.70000106.3V24 C25 R30V24-S28 VanDerWaalsContact O-CA 3.27Å; V24-S28 WeakPolarHBondContact O-CA 2.98Å; V24-S28 WeakPolarHBondContact O-CB 3.27Å; V24-S28 PolarHBondContact O-N 3.2Å; V24-S28 PolarHBondContact O-OG 2.68Å; C25-S28 PolarHBondContact O-OG 3.04Å; C25-S28 VanDerWaalsContact O-OG 3.04Å; S28-R30 PolarHBondContact O-N 3.12Å
29G49.9Very low61.7Low76 Ų76105 Ų10578%0.78457%0.572SS**  trans-62.566.9-169.400000113.9Y27 L31Y27-G29 VanDerWaalsContact C-N 3.34Å; Y27-G29 PolarHBondContact O-N 2.86Å; G29-L31 VanDerWaalsContact C-N 3.34Å; G29-L31 PolarHBondContact O-N 2.66Å; G29-L31 VanDerWaalsContact O-N 3.12Å
30R53.3Low60.2Low229 Ų229109.4 Ų109.486%0.86459%0.585SS**  trans-73.1100.4157.3-73.1-173.5176.61780.7105.4S28S28-R30 PolarHBondContact O-N 3.12Å
31L53.7Low58.9Low93 Ų93110.2 Ų110.249%0.48759%0.593SS.*  trans-41137.7162.5-75.5164.7000108.4G29 K33G29-L31 VanDerWaalsContact C-N 3.34Å; G29-L31 PolarHBondContact O-N 2.66Å; G29-L31 VanDerWaalsContact O-N 3.12Å; L31-K33 PolarHBondContact O-N 3.2Å
32P56.2Low58Low94 Ų94108.3 Ų108.361%0.6158%0.581SS**PPolyproline II helixtrans-49.4130.7174.9-22.530.7000109.2C34 C733 T734P32-C34 PolarHBondContact O-N 3.41Å; P32-C733 WeakPolarHBondContact O-CB 3.36Å; P32-T734 PolarHBondContact O-N 3.35Å
33K55.8Low57.3Low170 Ų170114.5 Ų114.574%0.73960%0.602SS**BIsolated β-bridgetrans-60133.7169.7-70.4-174.7177.9-177.40107L31 S35L31-K33 PolarHBondContact O-N 3.2Å; K33-S35 PolarHBondContact O-N 3.49Å
34C56.3Low57.2Low24 Ų24111.9 Ų111.916%0.16260%0.597CS.*PPolyproline II helixtrans-50.4132.2178.4-64.90000110P32 S36 C733 T734P32-C34 PolarHBondContact O-N 3.41Å; C34-S36 PolarHBondContact O-N 3.18Å; C34-C733 WeakPolarHBondContact CA-SG 3.12Å; C34-C733 HydrophobicContact CB-CB 3.84Å; C34-C733 WeakPolarHBondContact CB-SG 3.39Å; C34-C733 WeakPolarHBondContact SG-CB 3.37Å; C34-C733 CovalentContact SG-SG 2.02Å; C34-C733 PolarHBondContact SG-SG 2.98Å; C34-T734 PolarHBondContact N-O 3.33Å; C34-T734 PolarHBondContact SG-O 3.28Å
35S49.2Very low57.7Low69 Ų69116.6 Ų116.648%0.48361%0.61SS.*PPolyproline II helixtrans-50.3126.7164.9162.20000107.9K33 K37K33-S35 PolarHBondContact O-N 3.49Å; S35-K37 PolarHBondContact O-N 3.19Å; S35-K37 VanDerWaalsContact O-N 3.14Å; S35-K37 WeakPolarHBondContact OG-CB 3.38Å; S35-K37 PolarHBondContact OG-N 3.4Å; S35-K37 PolarHBondContact OG-O 2Å; S35-K37 VanDerWaalsContact OG-O 3.14Å
36S48Very low58.9Low117 Ų117113.8 Ų113.882%0.81859%0.588SS**SBendtrans-66-8.817256.20000112.4C34C34-S36 PolarHBondContact O-N 3.18Å
37K43.9Very low60Low160 Ų160109.8 Ų109.870%0.69657%0.567SS**SBendtrans-85.8121171.5-62.6-175.3178-179.40109.3S35 H39S35-K37 PolarHBondContact O-N 3.19Å; S35-K37 VanDerWaalsContact O-N 3.14Å; S35-K37 WeakPolarHBondContact OG-CB 3.38Å; S35-K37 PolarHBondContact OG-N 3.4Å; S35-K37 PolarHBondContact OG-O 2Å; S35-K37 VanDerWaalsContact OG-O 3.14Å; K37-H39 PolarHBondContact O-N 3.25Å
38P51.6Low61.5Low69 Ų69107.3 Ų107.345%0.44856%0.563SS.*  trans-56.1127.4173.7-18.328.7000110H40P38-H40 VanDerWaalsContact CB-O 3.26Å; P38-H40 WeakPolarHBondContact CB-O 3.37Å; P38-H40 PolarHBondContact O-N 3.24Å
39H51.2Low63.3Low140 Ų140107.7 Ų107.765%0.64856%0.555SS**SBendtrans-63.7-29.6168.2-83.3-89.4000110.6K37K37-H39 PolarHBondContact O-N 3.25Å
40H54.7Low65.2Low137 Ų137104.1 Ų104.163%0.63452%0.518SS*.SBendtrans-107.896.7166.2-90.7-73.7000110.7P38 F42P38-H40 VanDerWaalsContact CB-O 3.26Å; P38-H40 WeakPolarHBondContact CB-O 3.37Å; P38-H40 PolarHBondContact O-N 3.24Å; H40-F42 PolarHBondContact O-N 3.2Å
41V53.8Low67.1Low105 Ų10594.8 Ų94.864%0.63649%0.49SS*.  trans-66.6117.6162.9-179.60000107K43V41-K43 WeakPolarHBondContact O-CG 3.13Å; V41-K43 PolarHBondContact O-N 3.14Å
42F64.3Low69.2Low57 Ų5790.8 Ų90.825%0.2547%0.468CS..  trans-56.9112.5173.9-171.7-91.6000109H40 G44 M317H40-F42 PolarHBondContact O-N 3.2Å; F42-G44 VanDerWaalsContact C-N 3.35Å; F42-G44 VanDerWaalsContact CE1-CA 3.43Å; F42-M317 HydrophobicContact CE1-CB 3.4Å; F42-M317 HydrophobicContact CE1-CE 3.8Å; F42-M317 HydrophobicContact CE1-CG 4.11Å; F42-M317 HydrophobicContact CE1-SD 3.67Å; F42-M317 HydrophobicContact CE2-CB 4.24Å; F42-M317 HydrophobicContact CZ-CB 3.24Å; F42-M317 HydrophobicContact CZ-CE 4.01Å; F42-M317 HydrophobicContact CZ-CG 4.32Å; F42-M317 HydrophobicContact CZ-SD 4.29Å
43K64.9Low71.2Confident204 Ų20486.3 Ų86.389%0.88744%0.439SS*.  trans-85.7-3.9-173.1-69.8-175-179.9177.40113.9V41V41-K43 WeakPolarHBondContact O-CG 3.13Å; V41-K43 PolarHBondContact O-N 3.14Å
44G74Confident73.2Confident32 Ų3279.1 Ų79.133%0.3341%0.412SS..PPolyproline II helixtrans-74.7141.7-179.700000112.6F42F42-G44 VanDerWaalsContact C-N 3.35Å; F42-G44 VanDerWaalsContact CE1-CA 3.43Å
45K86.3Confident75.1Confident192 Ų19279.5 Ų79.584%0.83541%0.413SS*.PPolyproline II helixtrans-94.4119.8176.3-173.3179.3179.8-1780109.5M317K45-M317 VanDerWaalsContact C-SD 3.51Å
46H92.4Very high77.4Confident25 Ų2576.4 Ų76.412%0.11639%0.391CS..PPolyproline II helixtrans-59.9138.2174.4-75.5-100.2000111S310 K312 H315H46-S310 PolarHBondContact CE1-O 2.69Å; H46-S310 WeakPolarHBondContact NE2-CB 3.1Å; H46-S310 PolarHBondContact NE2-OG 3.37Å; H46-K312 HydrophobicContact CB-CB 4.36Å; H46-K312 HydrophobicContact CB-CD 4.12Å; H46-K312 PolarHBondContact CE1-N 3.25Å; H46-K312 VanDerWaalsContact CE1-N 3.34Å; H46-K312 WeakPolarHBondContact ND1-CB 3.49Å; H46-H315 PolarHBondContact CE1-O 3.32Å; H46-H315 VanDerWaalsContact CE1-O 3.25Å; H46-H315 AromaticContact CG-ND1 3.67Å; H46-H315 AromaticContact ND1-CG 3.8Å; H46-H315 AromaticContact ND1-ND1 3.09Å; H46-H315 PolarHBondContact ND1-ND1 3.31Å; H46-H315 PolarHBondContact ND1-O 3.33Å
47N87.6Confident79.8Confident51 Ų5173.3 Ų73.327%0.27337%0.369SS..  trans-83.7113.5176.2-173.2-1.4000110R49 S50N47-R49 PolarHBondContact O-N 3.04Å; N47-R49 VanDerWaalsContact OD1-CB 3.24Å; N47-R49 WeakPolarHBondContact OD1-CB 3.38Å; N47-R49 WeakPolarHBondContact OD1-CG 3.02Å; N47-R49 PolarHBondContact OD1-N 3.19Å; N47-S50 WeakPolarHBondContact O-CB 3.34Å; N47-S50 PolarHBondContact O-N 3.14Å; N47-S50 PolarHBondContact O-OG 3.4Å
48E89.3Confident82.3Confident148 Ų14867.2 Ų67.269%0.69235%0.348SS*.G310 helixtrans-70.7-19.5178.6-62.9-173.9166.600112.6S50 A51 K312E48-S50 PolarHBondContact O-N 3.14Å; E48-A51 VanDerWaalsContact O-CB 3.3Å; E48-A51 WeakPolarHBondContact O-CB 3.3Å; E48-A51 PolarHBondContact O-N 3.07Å; E48-K312 IonicContact OE1-NZ 3.95Å
49R92.7Very high84.5Confident70 Ų7069 Ų6926%0.26435%0.35SS..G310 helixtrans-64.5-28.6176.4-56.6-171174.1172.7-1.2111.9N47 A51 M52 Y105 L106 N109N47-R49 PolarHBondContact O-N 3.04Å; N47-R49 VanDerWaalsContact OD1-CB 3.24Å; N47-R49 WeakPolarHBondContact OD1-CB 3.38Å; N47-R49 WeakPolarHBondContact OD1-CG 3.02Å; N47-R49 PolarHBondContact OD1-N 3.19Å; R49-A51 PolarHBondContact O-N 3.21Å; R49-M52 HydrophobicContact CB-CE 4.46Å; R49-M52 VanDerWaalsContact O-CE 3.26Å; R49-M52 WeakPolarHBondContact O-CE 3.45Å; R49-M52 PolarHBondContact O-N 3.17Å; R49-Y105 HydrophobicContact CB-CD1 4.26Å; R49-Y105 HydrophobicContact CB-CE1 3.64Å; R49-Y105 VanDerWaalsContact CD-O 3.27Å; R49-Y105 WeakPolarHBondContact CD-O 3.49Å; R49-Y105 HydrophobicContact CG-CE1 3.99Å; R49-Y105 HydrophobicContact CG-CE2 3.95Å; R49-Y105 PolarHBondContact NH1-O 3.02Å; R49-L106 HydrophobicContact CB-CD2 4.05Å; R49-L106 PolarHBondContact NH1-O 3.08Å; R49-N109 PolarHBondContact NH1-OD1 3Å; R49-N109 PolarHBondContact NH2-OD1 3.33Å
50S90.5Very high86.7Confident0 Ų063.3 Ų63.30%032%0.324CS..G310 helixtrans-58.8-18.6176.7-59.40000114N47 E48 M52 F53 N314 H315N47-S50 WeakPolarHBondContact O-CB 3.34Å; N47-S50 PolarHBondContact O-N 3.14Å; N47-S50 PolarHBondContact O-OG 3.4Å; E48-S50 PolarHBondContact O-N 3.14Å; S50-M52 PolarHBondContact O-N 2.92Å; S50-M52 VanDerWaalsContact O-N 3.14Å; S50-F53 PolarHBondContact O-N 3.21Å; S50-F53 VanDerWaalsContact O-N 3.14Å; S50-N314 PolarHBondContact O-ND2 3.24Å; S50-N314 VanDerWaalsContact O-ND2 3.07Å; S50-H315 PolarHBondContact OG-CD2 2.86Å
51A93.9Very high88.8Confident33 Ų3356.8 Ų56.827%0.27329%0.294SS..G310 helixtrans-63.6-14.7176.800000113.8E48 R49 F53 A54E48-A51 VanDerWaalsContact O-CB 3.3Å; E48-A51 WeakPolarHBondContact O-CB 3.3Å; E48-A51 PolarHBondContact O-N 3.07Å; R49-A51 PolarHBondContact O-N 3.21Å; A51-F53 PolarHBondContact O-N 3.5Å; A51-A54 WeakPolarHBondContact O-CB 3.5Å; A51-A54 PolarHBondContact O-N 3.31Å
52M96.4Very high90.9Very high9 Ų954.8 Ų54.84%0.04428%0.279CS..G310 helixtrans-62.8-29.5173.378.4-178.1104.400112.6R49 S50 P97 A102 Y105 L106 P113 R115R49-M52 HydrophobicContact CB-CE 4.46Å; R49-M52 VanDerWaalsContact O-CE 3.26Å; R49-M52 WeakPolarHBondContact O-CE 3.45Å; R49-M52 PolarHBondContact O-N 3.17Å; S50-M52 PolarHBondContact O-N 2.92Å; S50-M52 VanDerWaalsContact O-N 3.14Å; M52-P97 HydrophobicContact CG-CG 4.41Å; M52-P97 HydrophobicContact SD-CG 4.15Å; M52-A102 HydrophobicContact SD-CB 3.87Å; M52-Y105 HydrophobicContact CE-CD1 3.22Å; M52-Y105 HydrophobicContact CE-CE1 3.77Å; M52-Y105 HydrophobicContact CE-CG 4.21Å; M52-Y105 HydrophobicContact SD-CD1 3.88Å; M52-L106 HydrophobicContact CE-CD1 4.17Å; M52-L106 HydrophobicContact CE-CD2 3.49Å; M52-L106 VanDerWaalsContact CE-CD2 3.49Å; M52-L106 HydrophobicContact CE-CG 3.51Å; M52-P113 HydrophobicContact SD-CG 4.3Å; M52-R115 PolarHBondContact O-NH1 3.45Å
53F97.8Very high92.5Very high0 Ų055.8 Ų55.80%028%0.281CS..G310 helixtrans-89-4.2178.2-56.1-63.6000113.4S50 A51 D55 L96 P97 A102 L106 A324 F336 D337 Y347S50-F53 PolarHBondContact O-N 3.21Å; S50-F53 VanDerWaalsContact O-N 3.14Å; A51-F53 PolarHBondContact O-N 3.5Å; F53-D55 PolarHBondContact O-N 3.03Å; F53-L96 HydrophobicContact CD1-CD2 4.12Å; F53-P97 HydrophobicContact CE1-CG 4.43Å; F53-A102 HydrophobicContact CE1-CB 4.4Å; F53-A102 HydrophobicContact CZ-CB 4.15Å; F53-L106 HydrophobicContact CE2-CD1 4.09Å; F53-L106 HydrophobicContact CZ-CD1 4.19Å; F53-A324 HydrophobicContact CB-CB 4.26Å; F53-A324 HydrophobicContact CD2-CB 3.96Å; F53-F336 HydrophobicContact CB-CB 4.35Å; F53-F336 HydrophobicContact CB-CD2 3.58Å; F53-F336 HydrophobicContact CB-CE2 3.98Å; F53-F336 HydrophobicContact CB-CG 4.07Å; F53-F336 HydrophobicContact CD1-CB 4.06Å; F53-F336 AromaticContact CD1-CD1 3.94Å; F53-F336 HydrophobicContact CD1-CD1 3.94Å; F53-F336 HydrophobicContact CD1-CD2 4.09Å; F53-F336 HydrophobicContact CD1-CE1 4.34Å; F53-F336 HydrophobicContact CD1-CE2 4.46Å; F53-F336 AromaticContact CD1-CG 3.78Å; F53-F336 HydrophobicContact CD1-CG 3.78Å; F53-F336 HydrophobicContact CD2-CB 3.75Å; F53-F336 HydrophobicContact CD2-CG 4.27Å; F53-F336 HydrophobicContact CE1-CB 4.26Å; F53-F336 HydrophobicContact CE1-CD1 4.17Å; F53-F336 HydrophobicContact CE1-CG 4.25Å; F53-F336 HydrophobicContact CE2-CB 3.96Å; F53-F336 HydrophobicContact CG-CB 3.8Å; F53-F336 HydrophobicContact CG-CD1 4.42Å; F53-F336 AromaticContact CG-CD2 3.85Å; F53-F336 HydrophobicContact CG-CD2 3.85Å; F53-F336 HydrophobicContact CG-CE2 4.47Å; F53-F336 AromaticContact CG-CG 3.79Å; F53-F336 HydrophobicContact CG-CG 3.79Å; F53-F336 HydrophobicContact CZ-CB 4.21Å; F53-D337 HydrophobicContact CE2-CB 4.4Å; F53-Y347 HydrophobicContact CE1-CE2 4.47Å; F53-Y347 HydrophobicContact CZ-CE2 4.09Å
54A97.6Very high94.2Very high20 Ų2046 Ų4617%0.16524%0.239CC..SBendtrans-65.1133.9-179.900000109.4A51 L94 R115 N314A51-A54 WeakPolarHBondContact O-CB 3.5Å; A51-A54 PolarHBondContact O-N 3.31Å; A54-L94 WeakPolarHBondContact O-CD2 3.42Å; A54-R115 VanDerWaalsContact O-CZ 3.27Å; A54-R115 PolarHBondContact O-NH1 3.44Å; A54-R115 PolarHBondContact O-NH2 2.9Å; A54-N314 WeakPolarHBondContact CA-ND2 3.13Å; A54-N314 HydrophobicContact CB-CB 3.96Å; A54-N314 PolarHBondContact N-ND2 2.86Å; A54-N314 VanDerWaalsContact N-ND2 3.18Å
55D97.6Very high95.3Very high32 Ų3246.6 Ų46.617%0.17123%0.231CC..PPolyproline II helixtrans-55.9164.3171.4-54.3-44.5000110.9F53 S57 R115 G326 L327 R334F53-D55 PolarHBondContact O-N 3.03Å; D55-S57 PolarHBondContact O-N 2.86Å; D55-R115 PolarHBondContact O-NH2 2.95Å; D55-G326 VanDerWaalsContact OD2-CA 3.22Å; D55-G326 WeakPolarHBondContact OD2-CA 3.38Å; D55-L327 PolarHBondContact OD1-N 3.31Å; D55-L327 PolarHBondContact OD2-N 2.85Å; D55-R334 IonicContact OD1-CZ 2.78Å; D55-R334 IonicContact OD1-NE 3.74Å; D55-R334 IonicContact OD1-NH2 3.96Å; D55-R334 PolarHBondContact OD1-NH2 3.11Å
56L98.1Very high95.8Very high4 Ų440.4 Ų40.42%0.02121%0.207CC..PPolyproline II helixtrans-65.4135.9-177.9-57-177.9000110.5E60 Y61 I92 L94 A117 L137L56-E60 WeakPolarHBondContact CA-OE2 3Å; L56-E60 HydrophobicContact CB-CB 4.11Å; L56-E60 HydrophobicContact CD2-CB 4.38Å; L56-Y61 HydrophobicContact CB-CD1 4.16Å; L56-Y61 HydrophobicContact CB-CD2 3.88Å; L56-Y61 HydrophobicContact CB-CE1 3.94Å; L56-Y61 HydrophobicContact CB-CE2 3.68Å; L56-Y61 HydrophobicContact CB-CG 4.13Å; L56-Y61 HydrophobicContact CD1-CD1 3.93Å; L56-Y61 HydrophobicContact CD1-CE1 3.71Å; L56-Y61 HydrophobicContact CG-CE1 4.28Å; L56-Y61 VanDerWaalsContact O-CE2 3.25Å; L56-Y61 WeakPolarHBondContact O-CE2 3.3Å; L56-I92 HydrophobicContact CD1-CG2 3.8Å; L56-L94 HydrophobicContact CD2-CB 4.26Å; L56-L94 HydrophobicContact CD2-CD1 3.79Å; L56-L94 HydrophobicContact CG-CB 4.2Å; L56-A117 HydrophobicContact CD1-CB 3.8Å; L56-L137 HydrophobicContact CD2-CD1 3.41Å; L56-L137 VanDerWaalsContact CD2-CD1 3.41Å
57S97.1Very high96.1Very high52 Ų5240.9 Ų40.936%0.36421%0.208SC..PPolyproline II helixtrans-68.6161.9169.964.40000111.1D55 E59 E60 Y61D55-S57 PolarHBondContact O-N 2.86Å; S57-E59 PolarHBondContact O-N 3.26Å; S57-E60 PolarHBondContact N-OE2 3.23Å; S57-E60 PolarHBondContact O-N 3Å; S57-E60 VanDerWaalsContact O-N 3.12Å; S57-E60 VanDerWaalsContact OG-CG 3.29Å; S57-E60 WeakPolarHBondContact OG-CG 3.48Å; S57-E60 PolarHBondContact OG-N 3.3Å; S57-E60 PolarHBondContact OG-OE2 2.02Å; S57-Y61 WeakPolarHBondContact O-CD2 3.02Å; S57-Y61 PolarHBondContact O-N 3.46Å
58A96.4Very high96.6Very high31 Ų3138.5 Ų38.526%0.25620%0.195SC..Hα-helixtrans-53.6-38.6174.400000112.5L62 F400A58-L62 VanDerWaalsContact O-CG 3.31Å; A58-L62 WeakPolarHBondContact O-CG 3.41Å; A58-L62 PolarHBondContact O-N 3.28Å; A58-L62 VanDerWaalsContact O-N 3.12Å; A58-F400 HydrophobicContact CB-CD1 3.66Å; A58-F400 HydrophobicContact CB-CD2 4.46Å; A58-F400 HydrophobicContact CB-CE1 3.64Å; A58-F400 HydrophobicContact CB-CE2 4.46Å; A58-F400 HydrophobicContact CB-CG 4.08Å; A58-F400 HydrophobicContact CB-CZ 4.06Å
59E98Very high97Very high106 Ų10633.2 Ų33.250%0.49518%0.175SC..Hα-helixtrans-69.4-43177.7-175.7174.6-171.100112.1S57 Y61 L62 R63S57-E59 PolarHBondContact O-N 3.26Å; E59-Y61 VanDerWaalsContact C-N 3.35Å; E59-Y61 PolarHBondContact O-N 3.12Å; E59-L62 PolarHBondContact O-N 3.33Å; E59-R63 HydrophobicContact CG-CG 4.39Å; E59-R63 VanDerWaalsContact O-CG 3.29Å; E59-R63 WeakPolarHBondContact O-CG 3.26Å; E59-R63 PolarHBondContact O-N 2.87Å; E59-R63 IonicContact OE1-CZ 2.66Å; E59-R63 IonicContact OE1-NE 3.73Å; E59-R63 PolarHBondContact OE1-NE 3.23Å; E59-R63 VanDerWaalsContact OE1-NE 3.08Å; E59-R63 IonicContact OE1-NH2 2.75Å; E59-R63 PolarHBondContact OE1-NH2 3.03Å
60E98.4Very high97.2Very high21 Ų2135.6 Ų35.610%0.09819%0.193CC..Hα-helixtrans-61.2-43.1176.3-74.5172.9134.600111.8L56 S57 L62 R63 V64 R115 L137 P138L56-E60 WeakPolarHBondContact CA-OE2 3Å; L56-E60 HydrophobicContact CB-CB 4.11Å; L56-E60 HydrophobicContact CD2-CB 4.38Å; S57-E60 PolarHBondContact N-OE2 3.23Å; S57-E60 PolarHBondContact O-N 3Å; S57-E60 VanDerWaalsContact O-N 3.12Å; S57-E60 VanDerWaalsContact OG-CG 3.29Å; S57-E60 WeakPolarHBondContact OG-CG 3.48Å; S57-E60 PolarHBondContact OG-N 3.3Å; S57-E60 PolarHBondContact OG-OE2 2.02Å; E60-L62 PolarHBondContact O-N 3.37Å; E60-R63 PolarHBondContact O-N 2.51Å; E60-V64 WeakPolarHBondContact O-CG2 3.46Å; E60-V64 PolarHBondContact O-N 3.25Å; E60-R115 WeakPolarHBondContact OE1-CD 3.06Å; E60-R115 IonicContact OE1-CZ 2.6Å; E60-R115 IonicContact OE1-NE 3.17Å; E60-R115 PolarHBondContact OE1-NE 2.95Å; E60-R115 IonicContact OE1-NH2 3.53Å; E60-R115 IonicContact OE2-CZ 3.04Å; E60-R115 IonicContact OE2-NE 3.08Å; E60-R115 IonicContact OE2-NH2 2.8Å; E60-R115 PolarHBondContact OE2-NH2 3.42Å; E60-L137 HydrophobicContact CB-CD1 4.46Å; E60-P138 HydrophobicContact CG-CB 4.2Å
61Y98.3Very high97.5Very high1 Ų137.7 Ų37.70%0.00420%0.203CC..Hα-helixtrans-57.9-48.5173.6-82.6-57.8000112.3L56 S57 E59 R63 V64 R65 I92 F400 P408L56-Y61 HydrophobicContact CB-CD1 4.16Å; L56-Y61 HydrophobicContact CB-CD2 3.88Å; L56-Y61 HydrophobicContact CB-CE1 3.94Å; L56-Y61 HydrophobicContact CB-CE2 3.68Å; L56-Y61 HydrophobicContact CB-CG 4.13Å; L56-Y61 HydrophobicContact CD1-CD1 3.93Å; L56-Y61 HydrophobicContact CD1-CE1 3.71Å; L56-Y61 HydrophobicContact CG-CE1 4.28Å; L56-Y61 VanDerWaalsContact O-CE2 3.25Å; L56-Y61 WeakPolarHBondContact O-CE2 3.3Å; S57-Y61 WeakPolarHBondContact O-CD2 3.02Å; S57-Y61 PolarHBondContact O-N 3.46Å; E59-Y61 VanDerWaalsContact C-N 3.35Å; E59-Y61 PolarHBondContact O-N 3.12Å; Y61-R63 VanDerWaalsContact C-N 3.34Å; Y61-R63 PolarHBondContact O-N 2.79Å; Y61-V64 PolarHBondContact O-N 3.08Å; Y61-R65 WeakPolarHBondContact O-CB 3.44Å; Y61-R65 PolarHBondContact O-N 2.96Å; Y61-I92 HydrophobicContact CD1-CB 3.86Å; Y61-I92 HydrophobicContact CD1-CG2 3.72Å; Y61-I92 HydrophobicContact CE1-CB 3.99Å; Y61-I92 HydrophobicContact CE1-CG2 3.91Å; Y61-I92 VanDerWaalsContact CE1-O 3.26Å; Y61-I92 WeakPolarHBondContact CE1-O 3.38Å; Y61-F400 HydrophobicContact CD2-CB 4.09Å; Y61-F400 HydrophobicContact CE2-CB 3.97Å; Y61-F400 WeakPolarHBondContact CE2-O 3.19Å; Y61-P408 HydrophobicContact CD2-CB 3.99Å; Y61-P408 HydrophobicContact CG-CB 4Å
62L98.1Very high97.4Very high63 Ų6345.8 Ų45.833%0.3323%0.232SC..Hα-helixtrans-60.6-44.2179.3-74.7170.3000111.5A58 E59 E60 R65 D66 P408A58-L62 VanDerWaalsContact O-CG 3.31Å; A58-L62 WeakPolarHBondContact O-CG 3.41Å; A58-L62 PolarHBondContact O-N 3.28Å; A58-L62 VanDerWaalsContact O-N 3.12Å; E59-L62 PolarHBondContact O-N 3.33Å; E60-L62 PolarHBondContact O-N 3.37Å; L62-R65 WeakPolarHBondContact O-CB 3.26Å; L62-R65 PolarHBondContact O-N 3.21Å; L62-D66 WeakPolarHBondContact O-CB 3.32Å; L62-D66 PolarHBondContact O-N 2.86Å; L62-P408 HydrophobicContact CD2-CG 3.98Å; L62-P408 HydrophobicContact CG-CG 3.8Å
63R98.4Very high97.2Very high77 Ų7751.1 Ų51.129%0.29126%0.26SS..Hα-helixtrans-68.2-37.6-178.5-68.8-178.6-178.9-153.5-3.5113E59 E60 Y61 Y67 P138 N139E59-R63 HydrophobicContact CG-CG 4.39Å; E59-R63 VanDerWaalsContact O-CG 3.29Å; E59-R63 WeakPolarHBondContact O-CG 3.26Å; E59-R63 PolarHBondContact O-N 2.87Å; E59-R63 IonicContact OE1-CZ 2.66Å; E59-R63 IonicContact OE1-NE 3.73Å; E59-R63 PolarHBondContact OE1-NE 3.23Å; E59-R63 VanDerWaalsContact OE1-NE 3.08Å; E59-R63 IonicContact OE1-NH2 2.75Å; E59-R63 PolarHBondContact OE1-NH2 3.03Å; E60-R63 PolarHBondContact O-N 2.51Å; Y61-R63 VanDerWaalsContact C-N 3.34Å; Y61-R63 PolarHBondContact O-N 2.79Å; R63-Y67 WeakPolarHBondContact O-CB 3.22Å; R63-Y67 PolarHBondContact O-N 2.86Å; R63-P138 WeakPolarHBondContact CD-O 3.34Å; R63-P138 PolarHBondContact NH1-O 3.29Å; R63-P138 VanDerWaalsContact NH1-O 3.1Å; R63-N139 VanDerWaalsContact NH1-CG 3.3Å; R63-N139 PolarHBondContact NH1-OD1 3.2Å
64V98.6Very high97Very high0 Ų051.6 Ų51.60%026%0.263CS..Hα-helixtrans-65.3-46.7172.9173.40000110.7E60 Y61 D66 Y67 M68 I92 A117 V134 L137E60-V64 WeakPolarHBondContact O-CG2 3.46Å; E60-V64 PolarHBondContact O-N 3.25Å; Y61-V64 PolarHBondContact O-N 3.08Å; V64-D66 PolarHBondContact O-N 2.83Å; V64-Y67 PolarHBondContact O-N 3.03Å; V64-M68 HydrophobicContact CG1-CG 4.37Å; V64-M68 WeakPolarHBondContact O-CB 3.39Å; V64-M68 VanDerWaalsContact O-CG 3.32Å; V64-M68 WeakPolarHBondContact O-CG 3.36Å; V64-M68 PolarHBondContact O-N 3.13Å; V64-I92 HydrophobicContact CB-CD1 4.2Å; V64-I92 HydrophobicContact CB-CG2 4.18Å; V64-I92 HydrophobicContact CG1-CD1 3.92Å; V64-I92 HydrophobicContact CG1-CG1 4.18Å; V64-I92 HydrophobicContact CG1-CG2 3.78Å; V64-A117 HydrophobicContact CG1-CB 4.29Å; V64-A117 HydrophobicContact CG2-CB 3.94Å; V64-V134 HydrophobicContact CG1-CB 4.18Å; V64-V134 HydrophobicContact CG1-CG1 4.11Å; V64-V134 HydrophobicContact CG1-CG2 4.32Å; V64-V134 HydrophobicContact CG2-CG1 4.46Å; V64-L137 HydrophobicContact CG2-CD2 3.41Å; V64-L137 VanDerWaalsContact CG2-CD2 3.41Å
65R97.9Very high96.8Very high43 Ų4356.5 Ų56.516%0.16229%0.286CS..Hα-helixtrans-54.9-54.4176.2179.9-158.669.3-173.2-5.3110.8Y61 L62 Y67 M68 S69 V78 L89 I92 Y402 S406Y61-R65 WeakPolarHBondContact O-CB 3.44Å; Y61-R65 PolarHBondContact O-N 2.96Å; L62-R65 WeakPolarHBondContact O-CB 3.26Å; L62-R65 PolarHBondContact O-N 3.21Å; R65-Y67 PolarHBondContact O-N 2.78Å; R65-M68 PolarHBondContact O-N 3.47Å; R65-S69 PolarHBondContact O-N 3.39Å; R65-S69 PolarHBondContact O-OG 3Å; R65-S69 VanDerWaalsContact O-OG 3.13Å; R65-V78 HydrophobicContact CG-CG1 3.77Å; R65-L89 HydrophobicContact CB-CD2 4.32Å; R65-L89 HydrophobicContact CG-CD2 4.06Å; R65-I92 HydrophobicContact CB-CD1 3.91Å; R65-Y402 HydrophobicContact CB-CE2 4.23Å; R65-Y402 HydrophobicContact CG-CE2 3.94Å; R65-S406 WeakPolarHBondContact CD-O 3.49Å; R65-S406 PolarHBondContact NH1-O 2.79Å
66D97.9Very high96.8Very high62 Ų6255.7 Ų55.733%0.33228%0.282SS..Hα-helixtrans-64.2-41.5-175.1-67.7-11.9000111.4L62 V64 S69 N70L62-D66 WeakPolarHBondContact O-CB 3.32Å; L62-D66 PolarHBondContact O-N 2.86Å; V64-D66 PolarHBondContact O-N 2.83Å; D66-S69 PolarHBondContact O-OG 2.82Å; D66-N70 VanDerWaalsContact O-CB 3.28Å; D66-N70 WeakPolarHBondContact O-CB 3.33Å; D66-N70 PolarHBondContact O-N 3.02Å; D66-N70 VanDerWaalsContact O-N 3.11Å; D66-N70 PolarHBondContact O-ND2 2.86Å
67Y98.4Very high96.7Very high36 Ų3657.4 Ų57.414%0.14129%0.294CS..Hα-helixtrans-58.5-50.7173.7171.1-92.4000111.5R63 V64 R65 N70 Q71 V134 P140 I141 Y142 H143R63-Y67 WeakPolarHBondContact O-CB 3.22Å; R63-Y67 PolarHBondContact O-N 2.86Å; V64-Y67 PolarHBondContact O-N 3.03Å; R65-Y67 PolarHBondContact O-N 2.78Å; Y67-N70 PolarHBondContact O-N 3.4Å; Y67-Q71 HydrophobicContact CE1-CG 4.42Å; Y67-Q71 WeakPolarHBondContact O-CG 3.29Å; Y67-Q71 PolarHBondContact O-NE2 3.35Å; Y67-V134 HydrophobicContact CD1-CG1 3.66Å; Y67-V134 HydrophobicContact CE1-CG1 3.9Å; Y67-P140 HydrophobicContact CD1-CB 4.22Å; Y67-P140 HydrophobicContact CD1-CG 4.5Å; Y67-P140 HydrophobicContact CD2-CB 4.28Å; Y67-P140 HydrophobicContact CD2-CG 4.32Å; Y67-P140 WeakPolarHBondContact CD2-O 3.34Å; Y67-P140 HydrophobicContact CG-CB 3.98Å; Y67-P140 HydrophobicContact CG-CG 3.9Å; Y67-I141 PolarHBondContact OH-O 3.22Å; Y67-Y142 WeakPolarHBondContact OH-CA 3.45Å; Y67-Y142 PolarHBondContact OH-N 2.76Å; Y67-H143 HydrophobicContact CE1-CB 3.98Å; Y67-H143 AromaticContact CE1-ND1 3.62Å; Y67-H143 AromaticContact CZ-ND1 3.77Å; Y67-H143 PolarHBondContact OH-N 3.43Å; Y67-H143 PolarHBondContact OH-ND1 3.17Å; Y67-H143 VanDerWaalsContact OH-ND1 3.16Å
68M98.1Very high96.6Very high0 Ų056.8 Ų56.80%029%0.288CS..Hα-helixtrans-65-43.2-178.2-71-61.9-71.100112.2V64 R65 N70 Q71 L74 I76 L89 A119 V121 Y132 V134 H143V64-M68 HydrophobicContact CG1-CG 4.37Å; V64-M68 WeakPolarHBondContact O-CB 3.39Å; V64-M68 VanDerWaalsContact O-CG 3.32Å; V64-M68 WeakPolarHBondContact O-CG 3.36Å; V64-M68 PolarHBondContact O-N 3.13Å; R65-M68 PolarHBondContact O-N 3.47Å; M68-N70 PolarHBondContact O-N 2.92Å; M68-Q71 WeakPolarHBondContact O-CB 3.35Å; M68-Q71 PolarHBondContact O-N 3.08Å; M68-L74 HydrophobicContact CE-CD1 3.72Å; M68-L74 HydrophobicContact SD-CD1 4.45Å; M68-I76 HydrophobicContact CE-CD1 4.12Å; M68-L89 HydrophobicContact CB-CD2 4.29Å; M68-A119 HydrophobicContact CE-CB 4.3Å; M68-A119 HydrophobicContact CG-CB 4.37Å; M68-V121 HydrophobicContact CE-CG2 4.29Å; M68-Y132 HydrophobicContact CE-CD2 3.69Å; M68-Y132 HydrophobicContact CE-CE2 4.28Å; M68-Y132 HydrophobicContact CE-CG 3.86Å; M68-V134 HydrophobicContact CE-CG2 4.43Å; M68-V134 HydrophobicContact CG-CG2 4.06Å; M68-V134 HydrophobicContact SD-CG1 4.41Å; M68-V134 HydrophobicContact SD-CG2 3.53Å; M68-V134 VanDerWaalsContact SD-CG2 3.53Å; M68-H143 HydrophobicContact SD-CB 3.88Å
69S96.4Very high96.6Very high38 Ų3859.4 Ų59.427%0.26630%0.298SS..Hα-helixtrans-68.6-22.517960.30000113.6R65 D66 Q71R65-S69 PolarHBondContact O-N 3.39Å; R65-S69 PolarHBondContact O-OG 3Å; R65-S69 VanDerWaalsContact O-OG 3.13Å; D66-S69 PolarHBondContact O-OG 2.82Å; S69-Q71 VanDerWaalsContact C-N 3.34Å
70N97.2Very high96.3Very high119 Ų11955 Ų5564%0.63628%0.28SS*.THydrogen-bonded Turntrans-83.4-8.7177.4-73.3-23.9000113.5D66 Y67 M68 K72D66-N70 VanDerWaalsContact O-CB 3.28Å; D66-N70 WeakPolarHBondContact O-CB 3.33Å; D66-N70 PolarHBondContact O-N 3.02Å; D66-N70 VanDerWaalsContact O-N 3.11Å; D66-N70 PolarHBondContact O-ND2 2.86Å; Y67-N70 PolarHBondContact O-N 3.4Å; M68-N70 PolarHBondContact O-N 2.92Å; N70-K72 PolarHBondContact O-N 3.06Å; N70-K72 VanDerWaalsContact O-N 3.13Å
71Q97.1Very high96.1Very high44 Ų4459.1 Ų59.121%0.20630%0.302CS..  trans-74.5101.8175-54.1-50.3-58.500109.6Y67 M68 S69 D73 L74Y67-Q71 HydrophobicContact CE1-CG 4.42Å; Y67-Q71 WeakPolarHBondContact O-CG 3.29Å; Y67-Q71 PolarHBondContact O-NE2 3.35Å; M68-Q71 WeakPolarHBondContact O-CB 3.35Å; M68-Q71 PolarHBondContact O-N 3.08Å; S69-Q71 VanDerWaalsContact C-N 3.34Å; Q71-D73 WeakPolarHBondContact CB-OD1 3.35Å; Q71-D73 PolarHBondContact O-N 2.81Å; Q71-L74 HydrophobicContact CB-CB 4.25Å; Q71-L74 HydrophobicContact CB-CD1 3.68Å; Q71-L74 HydrophobicContact CB-CG 3.69Å; Q71-L74 HydrophobicContact CG-CD1 3.99Å; Q71-L74 HydrophobicContact CG-CG 4.49Å; Q71-L74 PolarHBondContact O-N 2.96Å; Q71-L74 VanDerWaalsContact O-N 3.12Å
72K91.7Very high95.9Very high203 Ų20359.9 Ų59.988%0.88331%0.307SS*.THydrogen-bonded Turntrans-61.5-30.8-173.3-67.5-175.5179179.90113.2N70N70-K72 PolarHBondContact O-N 3.06Å; N70-K72 VanDerWaalsContact O-N 3.13Å
73D92.4Very high95.8Very high121 Ų12163.3 Ų63.365%0.64732%0.319SS*.THydrogen-bonded Turntrans-70.1-28.6178.158.2-48.1000113Q71Q71-D73 WeakPolarHBondContact CB-OD1 3.35Å; Q71-D73 PolarHBondContact O-N 2.81Å
74L93.4Very high95.7Very high11 Ų1160 Ų606%0.05831%0.307CS..THydrogen-bonded Turntrans-83.5-24.8179.8-51-176.4000112.8M68 Q71 I76 N87 Y123M68-L74 HydrophobicContact CE-CD1 3.72Å; M68-L74 HydrophobicContact SD-CD1 4.45Å; Q71-L74 HydrophobicContact CB-CB 4.25Å; Q71-L74 HydrophobicContact CB-CD1 3.68Å; Q71-L74 HydrophobicContact CB-CG 3.69Å; Q71-L74 HydrophobicContact CG-CD1 3.99Å; Q71-L74 HydrophobicContact CG-CG 4.49Å; Q71-L74 PolarHBondContact O-N 2.96Å; Q71-L74 VanDerWaalsContact O-N 3.12Å; L74-I76 VanDerWaalsContact C-N 3.28Å; L74-I76 HydrophobicContact CB-CD1 3.48Å; L74-I76 VanDerWaalsContact CB-CD1 3.48Å; L74-I76 HydrophobicContact CB-CG1 3.58Å; L74-I76 HydrophobicContact CD1-CD1 3.64Å; L74-I76 HydrophobicContact CG-CD1 4.2Å; L74-I76 PolarHBondContact O-N 2.62Å; L74-N87 PolarHBondContact O-ND2 2.79Å; L74-Y123 WeakPolarHBondContact O-CE1 3.49Å
75N94.3Very high95.6Very high122 Ų12262.4 Ų62.465%0.65232%0.324SS*.  trans50.343.7179.5-172.336.2000113.4N87N75-N87 WeakPolarHBondContact O-CB 3.35Å
76I95.7Very high95.5Very high16 Ų1661.4 Ų61.48%0.08233%0.328CS..  trans-88.1133.1-171.3-58.2165.3000111.4M68 L74 L89 V121M68-I76 HydrophobicContact CE-CD1 4.12Å; L74-I76 VanDerWaalsContact C-N 3.28Å; L74-I76 HydrophobicContact CB-CD1 3.48Å; L74-I76 VanDerWaalsContact CB-CD1 3.48Å; L74-I76 HydrophobicContact CB-CG1 3.58Å; L74-I76 HydrophobicContact CD1-CD1 3.64Å; L74-I76 HydrophobicContact CG-CD1 4.2Å; L74-I76 PolarHBondContact O-N 2.62Å; I76-L89 HydrophobicContact CG2-CB 3.6Å; I76-L89 VanDerWaalsContact CG2-N 3.27Å; I76-V121 HydrophobicContact CD1-CB 4.47Å; I76-V121 HydrophobicContact CD1-CG1 3.92Å; I76-V121 HydrophobicContact CD1-CG2 3.69Å; I76-V121 HydrophobicContact CG1-CG1 3.82Å; I76-V121 HydrophobicContact CG1-CG2 4.49Å; I76-V121 HydrophobicContact CG2-CG1 4.31Å
77S96.1Very high95.5Very high40 Ų4059.1 Ų59.128%0.2832%0.315SS..BIsolated β-bridgetrans-89.6144.8166.9178.50000111.4N79 T82 N87 F88 L89S77-N79 PolarHBondContact OG-N 3.2Å; S77-N79 VanDerWaalsContact OG-N 3.13Å; S77-T82 VanDerWaalsContact CB-OG1 3.31Å; S77-T82 WeakPolarHBondContact CB-OG1 3Å; S77-T82 PolarHBondContact OG-OG1 3.12Å; S77-N87 WeakPolarHBondContact CB-O 3.39Å; S77-N87 PolarHBondContact N-O 2.98Å; S77-F88 WeakPolarHBondContact O-CA 3.18Å; S77-F88 WeakPolarHBondContact O-CD2 3.5Å; S77-L89 PolarHBondContact O-N 2.89Å
78V96.3Very high95.4Very high39 Ų3957.7 Ų57.724%0.23631%0.31CS..  trans-106.42.6170.6-60.90000112.1R65 A80 L89 S406R65-V78 HydrophobicContact CG-CG1 3.77Å; V78-A80 PolarHBondContact O-N 2.8Å; V78-L89 HydrophobicContact CG1-CB 4.43Å; V78-L89 HydrophobicContact CG1-CD2 4.31Å; V78-S406 WeakPolarHBondContact O-CA 3.26Å; V78-S406 WeakPolarHBondContact O-CB 3.03Å; V78-S406 PolarHBondContact O-OG 3.27Å
79N95.1Very high95.4Very high85 Ų8557.7 Ų57.746%0.45531%0.31SS..  trans-73.4123.4178.7-173.6-19.1000110.2S77 L81 T82 F88S77-N79 PolarHBondContact OG-N 3.2Å; S77-N79 VanDerWaalsContact OG-N 3.13Å; N79-L81 PolarHBondContact O-N 3.22Å; N79-L81 VanDerWaalsContact O-N 3.12Å; N79-L81 PolarHBondContact OD1-N 2.97Å; N79-T82 VanDerWaalsContact O-CB 3.29Å; N79-T82 WeakPolarHBondContact O-CB 3.26Å; N79-T82 PolarHBondContact O-N 2.96Å; N79-T82 PolarHBondContact O-OG1 2.83Å; N79-F88 VanDerWaalsContact O-CE2 3.24Å; N79-F88 WeakPolarHBondContact O-CE2 3.3Å
80A91.6Very high95.5Very high15 Ų1555.9 Ų55.912%0.12430%0.297CS..THydrogen-bonded Turntrans-60.6-21.6178.300000113.7V78 T82 I164 G165 S406V78-A80 PolarHBondContact O-N 2.8Å; A80-T82 VanDerWaalsContact C-N 3.29Å; A80-T82 PolarHBondContact O-N 2.85Å; A80-I164 HydrophobicContact CB-CD1 4.44Å; A80-G165 PolarHBondContact O-N 3.05Å; A80-S406 PolarHBondContact N-OG 3.1Å; A80-S406 VanDerWaalsContact N-OG 3.12Å
81L94.5Very high95.5Very high106 Ų10650.6 Ų50.656%0.55527%0.269SS*.THydrogen-bonded Turntrans-90.116.5174.8-61.5177.2000113.3N79 K83 I164 A168N79-L81 PolarHBondContact O-N 3.22Å; N79-L81 VanDerWaalsContact O-N 3.12Å; N79-L81 PolarHBondContact OD1-N 2.97Å; L81-K83 PolarHBondContact O-N 2.85Å; L81-I164 HydrophobicContact CD2-CG2 4.05Å; L81-A168 HydrophobicContact CD2-CB 4.44Å
82T95.3Very high95.6Very high17 Ų1748.5 Ų48.510%0.10426%0.259CS..  trans-58.7127.4175-61.10000109.6S77 N79 A80 F88S77-T82 VanDerWaalsContact CB-OG1 3.31Å; S77-T82 WeakPolarHBondContact CB-OG1 3Å; S77-T82 PolarHBondContact OG-OG1 3.12Å; N79-T82 VanDerWaalsContact O-CB 3.29Å; N79-T82 WeakPolarHBondContact O-CB 3.26Å; N79-T82 PolarHBondContact O-N 2.96Å; N79-T82 PolarHBondContact O-OG1 2.83Å; A80-T82 VanDerWaalsContact C-N 3.29Å; A80-T82 PolarHBondContact O-N 2.85Å; T82-F88 HydrophobicContact CG2-CB 3.98Å
83K95.9Very high95.9Very high135 Ų13539.5 Ų39.559%0.58722%0.221SC*.  trans-66.3155.2179.9-62-176.1-179.2179.20110.6L81 S85 G86 L169L81-K83 PolarHBondContact O-N 2.85Å; K83-S85 PolarHBondContact O-N 2.89Å; K83-G86 PolarHBondContact O-N 3.21Å; K83-L169 HydrophobicContact CB-CD1 4.46Å; K83-L169 HydrophobicContact CG-CD1 4.33Å
84P96.1Very high96.1Very high7 Ų734.2 Ų34.25%0.04519%0.192CC..THydrogen-bonded Turntrans-54.6-24.1176.2-29.236.5000115.2G86 G124 E166 L169 T242 W247P84-G86 VanDerWaalsContact C-N 3.34Å; P84-G124 WeakPolarHBondContact O-CA 3.33Å; P84-E166 HydrophobicContact CG-CB 3.99Å; P84-E166 HydrophobicContact CG-CG 3.86Å; P84-L169 HydrophobicContact CG-CD1 4.3Å; P84-T242 WeakPolarHBondContact O-CB 3.3Å; P84-W247 HydrophobicContact CG-CZ2 4.26Å
85S95.8Very high96.3Very high51 Ų5134.9 Ų34.936%0.35720%0.196SC..THydrogen-bonded Turntrans-80.9-6.6176.565.60000114.6K83 G124 T125 T242K83-S85 PolarHBondContact O-N 2.89Å; S85-G124 CarbonylContact O-C 3.12Å; S85-T125 WeakPolarHBondContact O-CG2 3.17Å; S85-T125 PolarHBondContact O-N 3.41Å; S85-T242 WeakPolarHBondContact CB-O 3.46Å; S85-T242 PolarHBondContact N-O 2.95Å
86G96Very high96.5Very high23 Ų2330.5 Ų30.524%0.23717%0.172CC..SBendtrans-96.5170.5-17900000113.4K83 P84 G124K83-G86 PolarHBondContact O-N 3.21Å; P84-G86 VanDerWaalsContact C-N 3.34Å; G86-G124 WeakPolarHBondContact O-CA 3.46Å; G86-G124 PolarHBondContact O-N 2.96Å
87N97.1Very high96.6Very high13 Ų1330.7 Ų30.77%0.0718%0.175CC..EExtended strand (participates in β ladder)trans-90.5125.3171.1-58.6-5.7000109L74 N75 S77 F122 Y123 T125L74-N87 PolarHBondContact O-ND2 2.79Å; N75-N87 WeakPolarHBondContact O-CB 3.35Å; S77-N87 WeakPolarHBondContact CB-O 3.39Å; S77-N87 PolarHBondContact N-O 2.98Å; N87-F122 CarbonylContact C-O 3.58Å; N87-F122 WeakPolarHBondContact CA-O 3.31Å; N87-Y123 HydrophobicContact CB-CD1 4.08Å; N87-Y123 HydrophobicContact CB-CE1 4.34Å; N87-Y123 VanDerWaalsContact ND2-CD1 3.27Å; N87-Y123 WeakPolarHBondContact ND2-CD1 3.24Å; N87-Y123 WeakPolarHBondContact ND2-CE1 3.44Å; N87-T125 PolarHBondContact OD1-OG1 3.07Å
88F97.8Very high96.6Very high6 Ų633.7 Ų33.73%0.02619%0.186CC..EExtended strand (participates in β ladder)trans-131.2128.6-172.5179.6-129.6000112.3S77 N79 T82 F90 V121 F122 T163S77-F88 WeakPolarHBondContact O-CA 3.18Å; S77-F88 WeakPolarHBondContact O-CD2 3.5Å; N79-F88 VanDerWaalsContact O-CE2 3.24Å; N79-F88 WeakPolarHBondContact O-CE2 3.3Å; T82-F88 HydrophobicContact CG2-CB 3.98Å; F88-F90 HydrophobicContact CD1-CB 4.13Å; F88-F90 HydrophobicContact CD1-CD2 4.31Å; F88-F90 HydrophobicContact CE1-CB 4.26Å; F88-F90 AromaticContact CE1-CD2 3.92Å; F88-F90 HydrophobicContact CE1-CD2 3.92Å; F88-F90 PolarHBondContact O-N 2.6Å; F88-V121 WeakPolarHBondContact O-CA 3.32Å; F88-F122 HydrophobicContact CD1-CD2 4.45Å; F88-F122 PolarHBondContact N-O 2.91Å; F88-F122 PolarHBondContact O-N 2.78Å; F88-T163 HydrophobicContact CD1-CG2 4.02Å; F88-T163 HydrophobicContact CE1-CG2 4.06Å
89L98Very high96.7Very high0 Ų032 Ų320%018%0.175CC..EExtended strand (participates in β ladder)trans-76.298.9169.8-177.158.6000109R65 M68 I76 S77 V78 I92 A119 V121 Y402R65-L89 HydrophobicContact CB-CD2 4.32Å; R65-L89 HydrophobicContact CG-CD2 4.06Å; M68-L89 HydrophobicContact CB-CD2 4.29Å; I76-L89 HydrophobicContact CG2-CB 3.6Å; I76-L89 VanDerWaalsContact CG2-N 3.27Å; S77-L89 PolarHBondContact O-N 2.89Å; V78-L89 HydrophobicContact CG1-CB 4.43Å; V78-L89 HydrophobicContact CG1-CD2 4.31Å; L89-I92 HydrophobicContact CD1-CG1 4.38Å; L89-I92 HydrophobicContact CD2-CD1 4.05Å; L89-I92 HydrophobicContact CD2-CG1 4.34Å; L89-I92 HydrophobicContact CG-CG1 4.45Å; L89-A119 HydrophobicContact CD1-CB 4.07Å; L89-V121 HydrophobicContact CD1-CG2 3.98Å; L89-Y402 HydrophobicContact CD2-CE1 4.21Å; L89-Y402 HydrophobicContact CG-CE1 4Å
90F97.8Very high96.8Very high0 Ų031.1 Ų31.10%018%0.179CC..EExtended strand (participates in β ladder)trans-85-51.6-170.9175.4-100.4000112.9F88 V120 F122 T161 T163 I403 D404 L633F88-F90 HydrophobicContact CD1-CB 4.13Å; F88-F90 HydrophobicContact CD1-CD2 4.31Å; F88-F90 HydrophobicContact CE1-CB 4.26Å; F88-F90 AromaticContact CE1-CD2 3.92Å; F88-F90 HydrophobicContact CE1-CD2 3.92Å; F88-F90 PolarHBondContact O-N 2.6Å; F90-V120 PolarHBondContact N-O 2.95Å; F90-F122 HydrophobicContact CB-CD1 4.27Å; F90-F122 HydrophobicContact CB-CD2 3.94Å; F90-F122 HydrophobicContact CB-CE1 4Å; F90-F122 HydrophobicContact CB-CE2 3.67Å; F90-F122 HydrophobicContact CB-CG 4.24Å; F90-F122 HydrophobicContact CB-CZ 3.68Å; F90-F122 HydrophobicContact CD1-CE1 4.09Å; F90-F122 HydrophobicContact CD1-CE2 4Å; F90-F122 AromaticContact CD1-CZ 3.44Å; F90-F122 HydrophobicContact CD1-CZ 3.44Å; F90-F122 VanDerWaalsContact CD1-CZ 3.44Å; F90-F122 HydrophobicContact CD2-CD2 4.15Å; F90-F122 AromaticContact CD2-CE2 3.32Å; F90-F122 HydrophobicContact CD2-CE2 3.32Å; F90-F122 AromaticContact CD2-CZ 3.69Å; F90-F122 HydrophobicContact CD2-CZ 3.69Å; F90-F122 HydrophobicContact CE1-CZ 4.03Å; F90-F122 AromaticContact CE2-CE2 3.97Å; F90-F122 HydrophobicContact CE2-CE2 3.97Å; F90-F122 HydrophobicContact CE2-CZ 4.21Å; F90-F122 HydrophobicContact CG-CD2 4.14Å; F90-F122 HydrophobicContact CG-CE1 4.03Å; F90-F122 AromaticContact CG-CE2 3.36Å; F90-F122 HydrophobicContact CG-CE2 3.36Å; F90-F122 AromaticContact CG-CZ 3.28Å; F90-F122 HydrophobicContact CG-CZ 3.28Å; F90-F122 HydrophobicContact CZ-CZ 4.4Å; F90-T161 HydrophobicContact CD2-CG2 4.48Å; F90-T161 HydrophobicContact CE1-CG2 3.85Å; F90-T161 HydrophobicContact CE2-CG2 3.48Å; F90-T161 VanDerWaalsContact CE2-CG2 3.48Å; F90-T161 HydrophobicContact CZ-CG2 3.13Å; F90-T163 HydrophobicContact CD2-CG2 4.03Å; F90-T163 HydrophobicContact CE2-CG2 4.27Å; F90-I403 HydrophobicContact CE1-CD1 4.05Å; F90-I403 HydrophobicContact CE1-CG1 3.83Å; F90-I403 HydrophobicContact CE2-CG1 4.46Å; F90-I403 HydrophobicContact CZ-CD1 4.06Å; F90-I403 HydrophobicContact CZ-CG1 3.68Å; F90-I403 CarbonylContact O-C 3.53Å; F90-I403 WeakPolarHBondContact O-CA 3.12Å; F90-D404 HydrophobicContact CD2-CB 4.08Å; F90-D404 HydrophobicContact CE2-CB 3.55Å; F90-D404 HydrophobicContact CZ-CB 4.26Å; F90-D404 PolarHBondContact O-N 3.01Å; F90-L633 HydrophobicContact CD1-CD2 4.07Å; F90-L633 HydrophobicContact CE1-CD1 3.98Å; F90-L633 HydrophobicContact CE1-CD2 3.93Å
91L98.1Very high97.1Very high9 Ų934.4 Ų34.45%0.04720%0.195CC..EExtended strand (participates in β ladder)trans-130.3139.9-173.8171.369.4000109.9D93 A119 V120 Y402 I403 L633L91-D93 HydrophobicContact CD1-CB 4.29Å; L91-D93 HydrophobicContact CG-CB 4.44Å; L91-A119 CarbonylContact O-C 3.59Å; L91-A119 WeakPolarHBondContact O-CA 3.19Å; L91-V120 HydrophobicContact CB-CB 3.98Å; L91-V120 HydrophobicContact CB-CG2 3.96Å; L91-V120 HydrophobicContact CD2-CG2 3.9Å; L91-V120 HydrophobicContact CG-CG2 4.29Å; L91-V120 PolarHBondContact N-O 2.97Å; L91-V120 PolarHBondContact O-N 3.02Å; L91-Y402 WeakPolarHBondContact CA-O 3.39Å; L91-Y402 WeakPolarHBondContact CD1-O 3.18Å; L91-I403 HydrophobicContact CD1-CB 3.95Å; L91-I403 HydrophobicContact CD1-CD1 4.21Å; L91-I403 HydrophobicContact CD1-CG1 4.22Å; L91-L633 HydrophobicContact CD2-CD2 4.3Å
92I98.4Very high97.3Very high0 Ų029.4 Ų29.40%017%0.168CC..EExtended strand (participates in β ladder)trans-122.2132.2157.8-55.1168.1000106.2L56 Y61 V64 R65 L89 A117 T118 Y402L56-I92 HydrophobicContact CD1-CG2 3.8Å; Y61-I92 HydrophobicContact CD1-CB 3.86Å; Y61-I92 HydrophobicContact CD1-CG2 3.72Å; Y61-I92 HydrophobicContact CE1-CB 3.99Å; Y61-I92 HydrophobicContact CE1-CG2 3.91Å; Y61-I92 VanDerWaalsContact CE1-O 3.26Å; Y61-I92 WeakPolarHBondContact CE1-O 3.38Å; V64-I92 HydrophobicContact CB-CD1 4.2Å; V64-I92 HydrophobicContact CB-CG2 4.18Å; V64-I92 HydrophobicContact CG1-CD1 3.92Å; V64-I92 HydrophobicContact CG1-CG1 4.18Å; V64-I92 HydrophobicContact CG1-CG2 3.78Å; R65-I92 HydrophobicContact CB-CD1 3.91Å; L89-I92 HydrophobicContact CD1-CG1 4.38Å; L89-I92 HydrophobicContact CD2-CD1 4.05Å; L89-I92 HydrophobicContact CD2-CG1 4.34Å; L89-I92 HydrophobicContact CG-CG1 4.45Å; I92-A117 HydrophobicContact CG2-CB 4.05Å; I92-T118 CarbonylContact C-O 3.59Å; I92-T118 VanDerWaalsContact CA-O 3.29Å; I92-T118 WeakPolarHBondContact CA-O 3.31Å; I92-Y402 HydrophobicContact CB-CD1 4.1Å; I92-Y402 HydrophobicContact CB-CG 4.26Å; I92-Y402 HydrophobicContact CD1-CD1 3.75Å; I92-Y402 HydrophobicContact CD1-CD2 4.14Å; I92-Y402 HydrophobicContact CD1-CE1 4.02Å; I92-Y402 HydrophobicContact CD1-CE2 4.37Å; I92-Y402 HydrophobicContact CD1-CG 3.83Å; I92-Y402 HydrophobicContact CG1-CD1 3.67Å; I92-Y402 HydrophobicContact CG1-CE1 4.13Å; I92-Y402 HydrophobicContact CG1-CG 4.1Å; I92-Y402 PolarHBondContact N-O 3Å
93D97.5Very high97.4Very high13 Ų1329.5 Ų29.57%0.0717%0.168CC..EExtended strand (participates in β ladder)trans-143.2161.6173.1-154.4-2.8000110.8L91 L95 A117 T118 S328 S329L91-D93 HydrophobicContact CD1-CB 4.29Å; L91-D93 HydrophobicContact CG-CB 4.44Å; D93-L95 PolarHBondContact O-N 3.34Å; D93-A117 CarbonylContact O-C 3.47Å; D93-A117 VanDerWaalsContact O-CA 3.3Å; D93-A117 WeakPolarHBondContact O-CA 3.33Å; D93-T118 PolarHBondContact N-O 2.98Å; D93-T118 PolarHBondContact O-N 2.89Å; D93-S328 PolarHBondContact OD2-OG 2.97Å; D93-S329 PolarHBondContact OD2-N 2.94Å
94L98.1Very high97.5Very high10 Ų1023.2 Ų23.25%0.05214%0.142CC..EExtended strand (participates in β ladder)trans-62.6128174.4175.570.3000109.9A54 L56 L96 R115A54-L94 WeakPolarHBondContact O-CD2 3.42Å; L56-L94 HydrophobicContact CD2-CB 4.26Å; L56-L94 HydrophobicContact CD2-CD1 3.79Å; L56-L94 HydrophobicContact CG-CB 4.2Å; L94-L96 HydrophobicContact CD2-CD2 3.87Å; L94-R115 HydrophobicContact CD1-CG 4.46Å
95L97.7Very high97.5Very high26 Ų2624.6 Ų24.614%0.13615%0.146CC..EExtended strand (participates in β ladder)trans-83.5114.1163-178.464.1000108.4D93 E116 V133D93-L95 PolarHBondContact O-N 3.34Å; L95-E116 HydrophobicContact CB-CB 4.2Å; L95-E116 HydrophobicContact CD2-CB 4.06Å; L95-E116 PolarHBondContact N-O 2.76Å; L95-V133 HydrophobicContact CD2-CB 4.34Å; L95-V133 HydrophobicContact CD2-CG1 3.64Å; L95-V133 HydrophobicContact CD2-CG2 3.77Å
96L97.4Very high97.6Very high30 Ų3022.7 Ų22.716%0.15713%0.132CC..PPolyproline II helixtrans-64.5141.9175-68.7171.9000110.1F53 L94 F336F53-L96 HydrophobicContact CD1-CD2 4.12Å; L94-L96 HydrophobicContact CD2-CD2 3.87Å; L96-F336 HydrophobicContact CD1-CE1 3.76Å; L96-F336 HydrophobicContact CD1-CZ 3.76Å; L96-F336 HydrophobicContact CD2-CE1 4.04Å; L96-F336 HydrophobicContact CD2-CE2 4.32Å; L96-F336 HydrophobicContact CD2-CZ 3.64Å; L96-F336 HydrophobicContact CG-CZ 4.36Å
97P97Very high97.5Very high20 Ų2024.7 Ų24.713%0.1314%0.137CC..PPolyproline II helixtrans-64.8155.5174.529.3-35.3000110.9M52 F53 A102 P113M52-P97 HydrophobicContact CG-CG 4.41Å; M52-P97 HydrophobicContact SD-CG 4.15Å; F53-P97 HydrophobicContact CE1-CG 4.43Å; P97-A102 HydrophobicContact CG-CB 4.03Å; P97-P113 HydrophobicContact CB-CB 3.74Å; P97-P113 HydrophobicContact CB-CG 4.09Å
98M97.4Very high97.3Very high103 Ų10329.3 Ų29.351%0.50716%0.162SC..PPolyproline II helixtrans-56.7140.3169.5-67179.6179.900110.1A100 D101 A102 D625M98-A100 VanDerWaalsContact C-N 3.28Å; M98-A100 PolarHBondContact O-N 2.87Å; M98-D101 PolarHBondContact O-N 3.08Å; M98-D101 VanDerWaalsContact O-N 3.11Å; M98-A102 PolarHBondContact O-N 3.21Å; M98-D625 WeakPolarHBondContact CA-OD1 3.47Å
99K98.1Very high96.9Very high4 Ų434.9 Ų34.92%0.01719%0.192CC..Hα-helixtrans-57-42.6-174-179171.9179.6-176.80111.8D101 A102 L103 Y347 D515 D517 D625 D660K99-D101 VanDerWaalsContact C-N 3.34Å; K99-D101 PolarHBondContact O-N 3.25Å; K99-A102 PolarHBondContact O-N 3.3Å; K99-L103 HydrophobicContact CG-CD1 3.94Å; K99-L103 HydrophobicContact CG-CG 4.15Å; K99-L103 WeakPolarHBondContact O-CB 3.34Å; K99-L103 VanDerWaalsContact O-CG 3.3Å; K99-L103 WeakPolarHBondContact O-CG 3.3Å; K99-L103 PolarHBondContact O-N 2.97Å; K99-Y347 HydrophobicContact CB-CE1 4.05Å; K99-Y347 HydrophobicContact CD-CD1 3.75Å; K99-Y347 HydrophobicContact CD-CD2 4.44Å; K99-Y347 HydrophobicContact CD-CE1 3.96Å; K99-Y347 HydrophobicContact CD-CG 4.01Å; K99-Y347 HydrophobicContact CG-CD1 3.98Å; K99-Y347 HydrophobicContact CG-CD2 4.12Å; K99-Y347 HydrophobicContact CG-CE1 3.75Å; K99-Y347 HydrophobicContact CG-CE2 3.91Å; K99-Y347 HydrophobicContact CG-CG 4.16Å; K99-D515 IonicContact NZ-OD1 2.67Å; K99-D515 PolarHBondContact NZ-OD1 3.39Å; K99-D515 IonicContact NZ-OD2 3.37Å; K99-D515 PolarHBondContact NZ-OD2 3.15Å; K99-D517 WeakPolarHBondContact CE-OD1 3.49Å; K99-D517 IonicContact NZ-OD1 3.16Å; K99-D517 PolarHBondContact NZ-OD1 3.44Å; K99-D517 IonicContact NZ-OD2 3.78Å; K99-D625 PolarHBondContact N-OD1 2.88Å; K99-D660 WeakPolarHBondContact CD-OD2 3.34Å; K99-D660 VanDerWaalsContact CE-OD2 3.26Å; K99-D660 WeakPolarHBondContact CE-OD2 3.24Å; K99-D660 IonicContact NZ-OD1 3.85Å; K99-D660 PolarHBondContact NZ-OD1 3.27Å; K99-D660 IonicContact NZ-OD2 3.92Å; K99-D660 PolarHBondContact NZ-OD2 3.09Å
100A97.4Very high96.9Very high66 Ų6640.4 Ų40.455%0.54522%0.216SC..Hα-helixtrans-59.7-40.1179.300000113.5M98 G104M98-A100 VanDerWaalsContact C-N 3.28Å; M98-A100 PolarHBondContact O-N 2.87Å; A100-G104 PolarHBondContact O-N 3.2Å
101D97.9Very high96.8Very high84 Ų8446 Ų4645%0.44925%0.252SS..Hα-helixtrans-72.7-40.3178.2-71-24.4000111.2M98 K99 G104 Y105 P113M98-D101 PolarHBondContact O-N 3.08Å; M98-D101 VanDerWaalsContact O-N 3.11Å; K99-D101 VanDerWaalsContact C-N 3.34Å; K99-D101 PolarHBondContact O-N 3.25Å; D101-G104 PolarHBondContact O-N 3.01Å; D101-Y105 PolarHBondContact O-N 3.36Å; D101-P113 HydrophobicContact CB-CB 4.35Å; D101-P113 HydrophobicContact CB-CG 4.04Å
102A97.9Very high96.7Very high0 Ų050.8 Ų50.80%027%0.272CS..Hα-helixtrans-60.9-50.4175.600000111.5M52 F53 P97 M98 K99 G104 Y105 L106 Y347M52-A102 HydrophobicContact SD-CB 3.87Å; F53-A102 HydrophobicContact CE1-CB 4.4Å; F53-A102 HydrophobicContact CZ-CB 4.15Å; P97-A102 HydrophobicContact CG-CB 4.03Å; M98-A102 PolarHBondContact O-N 3.21Å; K99-A102 PolarHBondContact O-N 3.3Å; A102-G104 VanDerWaalsContact C-N 3.31Å; A102-G104 PolarHBondContact O-N 3.24Å; A102-Y105 PolarHBondContact O-N 3.35Å; A102-L106 WeakPolarHBondContact O-CB 3.45Å; A102-L106 VanDerWaalsContact O-CG 3.29Å; A102-L106 WeakPolarHBondContact O-CG 3.29Å; A102-L106 PolarHBondContact O-N 3.23Å; A102-Y347 HydrophobicContact CB-CE2 4.08Å; A102-Y347 WeakPolarHBondContact CB-OH 3.13Å
103L97.9Very high96.7Very high20 Ų2051.7 Ų51.711%0.10528%0.279CS..Hα-helixtrans-61-40.4175.4-68.5-177.7000111.7K99 Y105 L106 D107 Y347 V521K99-L103 HydrophobicContact CG-CD1 3.94Å; K99-L103 HydrophobicContact CG-CG 4.15Å; K99-L103 WeakPolarHBondContact O-CB 3.34Å; K99-L103 VanDerWaalsContact O-CG 3.3Å; K99-L103 WeakPolarHBondContact O-CG 3.3Å; K99-L103 PolarHBondContact O-N 2.97Å; L103-Y105 VanDerWaalsContact C-N 3.32Å; L103-Y105 PolarHBondContact O-N 2.98Å; L103-L106 PolarHBondContact O-N 3.32Å; L103-D107 WeakPolarHBondContact O-CB 3.2Å; L103-D107 PolarHBondContact O-N 2.67Å; L103-Y347 HydrophobicContact CD2-CD2 3.86Å; L103-Y347 HydrophobicContact CD2-CE2 4.16Å; L103-Y347 HydrophobicContact CG-CD2 4.4Å; L103-Y347 HydrophobicContact CG-CE2 4.37Å; L103-V521 HydrophobicContact CD1-CG1 3.7Å
104G97.6Very high96.7Very high2 Ų255.2 Ų55.22%0.02130%0.3CS..Hα-helixtrans-54.8-46.1172.700000113.1A100 D101 A102 N108 N109 K110A100-G104 PolarHBondContact O-N 3.2Å; D101-G104 PolarHBondContact O-N 3.01Å; A102-G104 VanDerWaalsContact C-N 3.31Å; A102-G104 PolarHBondContact O-N 3.24Å; G104-N108 CarbonylContact O-C 3.58Å; G104-N108 WeakPolarHBondContact O-CA 3.41Å; G104-N108 WeakPolarHBondContact O-CB 3.27Å; G104-N108 PolarHBondContact O-N 2.93Å; G104-N109 PolarHBondContact O-N 2.65Å; G104-K110 WeakPolarHBondContact O-CB 3.27Å; G104-K110 PolarHBondContact O-N 3.35Å
105Y97.7Very high96.7Very high37 Ų3756.4 Ų56.415%0.14530%0.304CS..Hα-helixtrans-74.1-41.2178.8175.8-135.9000112.5R49 M52 D101 A102 L103 K110 K112R49-Y105 HydrophobicContact CB-CD1 4.26Å; R49-Y105 HydrophobicContact CB-CE1 3.64Å; R49-Y105 VanDerWaalsContact CD-O 3.27Å; R49-Y105 WeakPolarHBondContact CD-O 3.49Å; R49-Y105 HydrophobicContact CG-CE1 3.99Å; R49-Y105 HydrophobicContact CG-CE2 3.95Å; R49-Y105 PolarHBondContact NH1-O 3.02Å; M52-Y105 HydrophobicContact CE-CD1 3.22Å; M52-Y105 HydrophobicContact CE-CE1 3.77Å; M52-Y105 HydrophobicContact CE-CG 4.21Å; M52-Y105 HydrophobicContact SD-CD1 3.88Å; D101-Y105 PolarHBondContact O-N 3.36Å; A102-Y105 PolarHBondContact O-N 3.35Å; L103-Y105 VanDerWaalsContact C-N 3.32Å; L103-Y105 PolarHBondContact O-N 2.98Å; Y105-K110 VanDerWaalsContact CD2-O 3.29Å; Y105-K110 WeakPolarHBondContact CD2-O 3.48Å; Y105-K112 HydrophobicContact CD1-CB 4.35Å; Y105-K112 HydrophobicContact CD1-CG 4.2Å; Y105-K112 HydrophobicContact CD2-CB 4.28Å; Y105-K112 HydrophobicContact CE1-CB 4.06Å; Y105-K112 HydrophobicContact CE1-CD 4.37Å; Y105-K112 HydrophobicContact CE1-CG 3.75Å; Y105-K112 HydrophobicContact CE2-CB 3.91Å; Y105-K112 HydrophobicContact CE2-CG 4.49Å; Y105-K112 HydrophobicContact CG-CB 4.5Å
106L96.3Very high96.7Very high10 Ų1056.6 Ų56.65%0.05230%0.304CS..Hα-helixtrans-62.6-53.6179-72.7169.3000111.3R49 M52 F53 A102 L103 D337R49-L106 HydrophobicContact CB-CD2 4.05Å; R49-L106 PolarHBondContact NH1-O 3.08Å; M52-L106 HydrophobicContact CE-CD1 4.17Å; M52-L106 HydrophobicContact CE-CD2 3.49Å; M52-L106 VanDerWaalsContact CE-CD2 3.49Å; M52-L106 HydrophobicContact CE-CG 3.51Å; F53-L106 HydrophobicContact CE2-CD1 4.09Å; F53-L106 HydrophobicContact CZ-CD1 4.19Å; A102-L106 WeakPolarHBondContact O-CB 3.45Å; A102-L106 VanDerWaalsContact O-CG 3.29Å; A102-L106 WeakPolarHBondContact O-CG 3.29Å; A102-L106 PolarHBondContact O-N 3.23Å; L103-L106 PolarHBondContact O-N 3.32Å; L106-D337 HydrophobicContact CD1-CB 4.16Å
107D95.1Very high96.8Very high66 Ų6655.1 Ų55.135%0.35330%0.297SS..Hα-helixtrans-105.8-27.9-163.4-55-38.8000113.1L103 R339 R344L103-D107 WeakPolarHBondContact O-CB 3.2Å; L103-D107 PolarHBondContact O-N 2.67Å; D107-R339 IonicContact OD1-CZ 3.36Å; D107-R339 IonicContact OD1-NH1 2.96Å; D107-R339 IonicContact OD1-NH2 3.55Å; D107-R339 PolarHBondContact OD1-NH2 3.43Å; D107-R344 VanDerWaalsContact CG-NH2 3.33Å; D107-R344 IonicContact OD1-CZ 2.77Å; D107-R344 IonicContact OD1-NH1 3.72Å; D107-R344 IonicContact OD1-NH2 2.93Å; D107-R344 PolarHBondContact OD1-NH2 2.71Å; D107-R344 IonicContact OD2-CZ 3.26Å; D107-R344 VanDerWaalsContact OD2-CZ 3.23Å; D107-R344 IonicContact OD2-NH1 3.77Å; D107-R344 PolarHBondContact OD2-NH1 3.02Å; D107-R344 IonicContact OD2-NH2 2.74Å; D107-R344 PolarHBondContact OD2-NH2 3.36Å
108N92.1Very high96.9Very high109 Ų10954.9 Ų54.958%0.58330%0.295SS*.SBendtrans-115.915.3-166.7-60-55.5000114.4G104 K110G104-N108 CarbonylContact O-C 3.58Å; G104-N108 WeakPolarHBondContact O-CA 3.41Å; G104-N108 WeakPolarHBondContact O-CB 3.27Å; G104-N108 PolarHBondContact O-N 2.93Å; N108-K110 HydrophobicContact CB-CG 4.29Å; N108-K110 PolarHBondContact O-N 3.1Å
109N90.5Very high96.9Very high123 Ų12350 Ų5066%0.65827%0.271SS*.  trans52.523.9-177.9-66.2-26.7000114.1R49 G104R49-N109 PolarHBondContact NH1-OD1 3Å; R49-N109 PolarHBondContact NH2-OD1 3.33Å; G104-N109 PolarHBondContact O-N 2.65Å
110K96.3Very high96.9Very high117 Ų11749.8 Ų49.851%0.50927%0.27SS..PPolyproline II helixtrans-66.5162.9172.4-63.8-164.1-177175.30110.3G104 Y105 N108G104-K110 WeakPolarHBondContact O-CB 3.27Å; G104-K110 PolarHBondContact O-N 3.35Å; Y105-K110 VanDerWaalsContact CD2-O 3.29Å; Y105-K110 WeakPolarHBondContact CD2-O 3.48Å; N108-K110 HydrophobicContact CB-CG 4.29Å; N108-K110 PolarHBondContact O-N 3.1Å
111P96.5Very high97Very high116 Ų11646.7 Ų46.775%0.75324%0.244SC*.PPolyproline II helixtrans-56.1149.2176.4-25.735.7000112.6
112K96.5Very high97Very high110 Ų11043 Ų4348%0.47822%0.224SC..PPolyproline II helixtrans-58.2129.7173.9-177.9177.9178.3-179.50109.5Y105Y105-K112 HydrophobicContact CD1-CB 4.35Å; Y105-K112 HydrophobicContact CD1-CG 4.2Å; Y105-K112 HydrophobicContact CD2-CB 4.28Å; Y105-K112 HydrophobicContact CE1-CB 4.06Å; Y105-K112 HydrophobicContact CE1-CD 4.37Å; Y105-K112 HydrophobicContact CE1-CG 3.75Å; Y105-K112 HydrophobicContact CE2-CB 3.91Å; Y105-K112 HydrophobicContact CE2-CG 4.49Å; Y105-K112 HydrophobicContact CG-CB 4.5Å
113P97.3Very high97Very high20 Ų2043.5 Ų43.513%0.1323%0.226CC..PPolyproline II helixtrans-58.5149.4176.5-23.533.7000111.3M52 P97 D101 R115M52-P113 HydrophobicContact SD-CG 4.3Å; P97-P113 HydrophobicContact CB-CB 3.74Å; P97-P113 HydrophobicContact CB-CG 4.09Å; D101-P113 HydrophobicContact CB-CB 4.35Å; D101-P113 HydrophobicContact CB-CG 4.04Å; P113-R115 PolarHBondContact O-N 3.46Å
114V97.7Very high96.8Very high86 Ų8642.7 Ų42.752%0.52122%0.223SC..PPolyproline II helixtrans-61.9130.1174.8-176.60000108.4E116 P136V114-E116 HydrophobicContact CG1-CG 3.96Å; V114-P136 HydrophobicContact CG1-CB 3.67Å
115R98.1Very high96.3Very high35 Ų3547.1 Ų47.113%0.13225%0.25CC..PPolyproline II helixtrans-88.4123.8177.8-171.1173.8170.479.7-6.6108.8M52 A54 D55 E60 L94 P113 L137M52-R115 PolarHBondContact O-NH1 3.45Å; A54-R115 VanDerWaalsContact O-CZ 3.27Å; A54-R115 PolarHBondContact O-NH1 3.44Å; A54-R115 PolarHBondContact O-NH2 2.9Å; D55-R115 PolarHBondContact O-NH2 2.95Å; E60-R115 WeakPolarHBondContact OE1-CD 3.06Å; E60-R115 IonicContact OE1-CZ 2.6Å; E60-R115 IonicContact OE1-NE 3.17Å; E60-R115 PolarHBondContact OE1-NE 2.95Å; E60-R115 IonicContact OE1-NH2 3.53Å; E60-R115 IonicContact OE2-CZ 3.04Å; E60-R115 IonicContact OE2-NE 3.08Å; E60-R115 IonicContact OE2-NH2 2.8Å; E60-R115 PolarHBondContact OE2-NH2 3.42Å; L94-R115 HydrophobicContact CD1-CG 4.46Å; P113-R115 PolarHBondContact O-N 3.46Å; R115-L137 HydrophobicContact CB-CB 4.27Å; R115-L137 HydrophobicContact CG-CB 4.12Å; R115-L137 HydrophobicContact CG-CD1 4.23Å; R115-L137 PolarHBondContact O-N 3.1Å
116E98.7Very high95.9Very high30 Ų3050.5 Ų50.514%0.1427%0.269CS..EExtended strand (participates in β ladder)trans-133.6162.5-174.9-63.1-177.8111.500110.6L95 V114 V133 V134 Y142 R144L95-E116 HydrophobicContact CB-CB 4.2Å; L95-E116 HydrophobicContact CD2-CB 4.06Å; L95-E116 PolarHBondContact N-O 2.76Å; V114-E116 HydrophobicContact CG1-CG 3.96Å; E116-V133 HydrophobicContact CB-CG1 3.98Å; E116-V133 HydrophobicContact CG-CG1 4.18Å; E116-V133 WeakPolarHBondContact OE1-CG1 3.21Å; E116-V134 WeakPolarHBondContact CA-O 3.17Å; E116-Y142 VanDerWaalsContact OE1-CE2 3.32Å; E116-Y142 WeakPolarHBondContact OE1-CE2 3.13Å; E116-Y142 PolarHBondContact OE1-OH 3.11Å; E116-R144 IonicContact OE1-CZ 3.72Å; E116-R144 IonicContact OE1-NH2 3.28Å; E116-R144 PolarHBondContact OE1-NH2 3.06Å
117A98.7Very high95.9Very high0 Ų051.7 Ų51.70%028%0.284CS..EExtended strand (participates in β ladder)trans-117149.6172.100000110.7L56 V64 I92 D93 V133 V134 L137L56-A117 HydrophobicContact CD1-CB 3.8Å; V64-A117 HydrophobicContact CG1-CB 4.29Å; V64-A117 HydrophobicContact CG2-CB 3.94Å; I92-A117 HydrophobicContact CG2-CB 4.05Å; D93-A117 CarbonylContact O-C 3.47Å; D93-A117 VanDerWaalsContact O-CA 3.3Å; D93-A117 WeakPolarHBondContact O-CA 3.33Å; A117-V133 WeakPolarHBondContact O-CA 3.42Å; A117-V134 PolarHBondContact N-O 2.96Å; A117-V134 PolarHBondContact O-N 2.89Å; A117-L137 HydrophobicContact CB-CD1 4.23Å
118T98.4Very high95.9Very high15 Ų1550.6 Ų50.69%0.09228%0.277CS..EExtended strand (participates in β ladder)trans-87.9130.7160.6-60.40000108.3I92 D93 V120 Y132I92-T118 CarbonylContact C-O 3.59Å; I92-T118 VanDerWaalsContact CA-O 3.29Å; I92-T118 WeakPolarHBondContact CA-O 3.31Å; D93-T118 PolarHBondContact N-O 2.98Å; D93-T118 PolarHBondContact O-N 2.89Å; T118-V120 HydrophobicContact CG2-CG2 4.32Å; T118-Y132 CarbonylContact C-O 3.6Å; T118-Y132 WeakPolarHBondContact CA-O 3.24Å
119A98.5Very high96.2Very high0 Ų045.4 Ų45.40%025%0.249CC..EExtended strand (participates in β ladder)trans-120.6119.8172.300000109.8M68 L89 L91 Y132 V134M68-A119 HydrophobicContact CE-CB 4.3Å; M68-A119 HydrophobicContact CG-CB 4.37Å; L89-A119 HydrophobicContact CD1-CB 4.07Å; L91-A119 CarbonylContact O-C 3.59Å; L91-A119 WeakPolarHBondContact O-CA 3.19Å; A119-Y132 PolarHBondContact N-O 3.09Å; A119-Y132 PolarHBondContact O-N 2.72Å; A119-V134 HydrophobicContact CB-CG2 3.81Å
120V98.4Very high96.5Very high0 Ų040.4 Ų40.40%022%0.221CC..EExtended strand (participates in β ladder)trans-99.6126.7179.1-174.40000109.7F90 L91 T118 F122 I129 K130 E131 L633 Y634F90-V120 PolarHBondContact N-O 2.95Å; L91-V120 HydrophobicContact CB-CB 3.98Å; L91-V120 HydrophobicContact CB-CG2 3.96Å; L91-V120 HydrophobicContact CD2-CG2 3.9Å; L91-V120 HydrophobicContact CG-CG2 4.29Å; L91-V120 PolarHBondContact N-O 2.97Å; L91-V120 PolarHBondContact O-N 3.02Å; T118-V120 HydrophobicContact CG2-CG2 4.32Å; V120-F122 HydrophobicContact CG1-CD1 4.25Å; V120-F122 HydrophobicContact CG1-CE1 3.8Å; V120-I129 HydrophobicContact CG1-CG2 3.85Å; V120-K130 WeakPolarHBondContact CA-O 3.36Å; V120-E131 HydrophobicContact CG2-CG 4.16Å; V120-L633 HydrophobicContact CG1-CD2 4.19Å; V120-L633 HydrophobicContact CG2-CD2 4.35Å; V120-Y634 WeakPolarHBondContact CG1-OH 3.26Å
121V98.3Very high96.6Very high0 Ų035.3 Ų35.30%020%0.199CC..EExtended strand (participates in β ladder)trans-121.7127.1-178.8-175.60000109.6M68 I76 F88 L89 Y123 K130 Y132M68-V121 HydrophobicContact CE-CG2 4.29Å; I76-V121 HydrophobicContact CD1-CB 4.47Å; I76-V121 HydrophobicContact CD1-CG1 3.92Å; I76-V121 HydrophobicContact CD1-CG2 3.69Å; I76-V121 HydrophobicContact CG1-CG1 3.82Å; I76-V121 HydrophobicContact CG1-CG2 4.49Å; I76-V121 HydrophobicContact CG2-CG1 4.31Å; F88-V121 WeakPolarHBondContact O-CA 3.32Å; L89-V121 HydrophobicContact CD1-CG2 3.98Å; V121-Y123 HydrophobicContact CB-CD2 4.3Å; V121-Y123 HydrophobicContact CB-CE2 3.75Å; V121-Y123 HydrophobicContact CG1-CD2 3.9Å; V121-Y123 HydrophobicContact CG1-CE1 4.26Å; V121-Y123 HydrophobicContact CG1-CE2 3.46Å; V121-Y123 VanDerWaalsContact CG1-CE2 3.46Å; V121-Y123 HydrophobicContact CG1-CG 4.47Å; V121-K130 PolarHBondContact N-O 3.12Å; V121-K130 PolarHBondContact O-N 3.17Å; V121-Y132 HydrophobicContact CB-CE2 4.1Å; V121-Y132 HydrophobicContact CG2-CD2 3.87Å; V121-Y132 HydrophobicContact CG2-CE2 3.81Å
122F98.2Very high96.7Very high7 Ų730.6 Ų30.63%0.03117%0.167CC..EExtended strand (participates in β ladder)trans-91.2117172-61.9-16.1000108.8N87 F88 F90 V120 G124 I129 I157 R160 T161 T163N87-F122 CarbonylContact C-O 3.58Å; N87-F122 WeakPolarHBondContact CA-O 3.31Å; F88-F122 HydrophobicContact CD1-CD2 4.45Å; F88-F122 PolarHBondContact N-O 2.91Å; F88-F122 PolarHBondContact O-N 2.78Å; F90-F122 HydrophobicContact CB-CD1 4.27Å; F90-F122 HydrophobicContact CB-CD2 3.94Å; F90-F122 HydrophobicContact CB-CE1 4Å; F90-F122 HydrophobicContact CB-CE2 3.67Å; F90-F122 HydrophobicContact CB-CG 4.24Å; F90-F122 HydrophobicContact CB-CZ 3.68Å; F90-F122 HydrophobicContact CD1-CE1 4.09Å; F90-F122 HydrophobicContact CD1-CE2 4Å; F90-F122 AromaticContact CD1-CZ 3.44Å; F90-F122 HydrophobicContact CD1-CZ 3.44Å; F90-F122 VanDerWaalsContact CD1-CZ 3.44Å; F90-F122 HydrophobicContact CD2-CD2 4.15Å; F90-F122 AromaticContact CD2-CE2 3.32Å; F90-F122 HydrophobicContact CD2-CE2 3.32Å; F90-F122 AromaticContact CD2-CZ 3.69Å; F90-F122 HydrophobicContact CD2-CZ 3.69Å; F90-F122 HydrophobicContact CE1-CZ 4.03Å; F90-F122 AromaticContact CE2-CE2 3.97Å; F90-F122 HydrophobicContact CE2-CE2 3.97Å; F90-F122 HydrophobicContact CE2-CZ 4.21Å; F90-F122 HydrophobicContact CG-CD2 4.14Å; F90-F122 HydrophobicContact CG-CE1 4.03Å; F90-F122 AromaticContact CG-CE2 3.36Å; F90-F122 HydrophobicContact CG-CE2 3.36Å; F90-F122 AromaticContact CG-CZ 3.28Å; F90-F122 HydrophobicContact CG-CZ 3.28Å; F90-F122 HydrophobicContact CZ-CZ 4.4Å; V120-F122 HydrophobicContact CG1-CD1 4.25Å; V120-F122 HydrophobicContact CG1-CE1 3.8Å; F122-G124 PolarHBondContact O-N 3.3Å; F122-I129 HydrophobicContact CD1-CB 4.45Å; F122-I129 HydrophobicContact CD1-CD1 4.46Å; F122-I129 HydrophobicContact CD1-CG1 3.98Å; F122-I129 HydrophobicContact CD1-CG2 3.87Å; F122-I129 HydrophobicContact CE1-CD1 4.41Å; F122-I129 HydrophobicContact CE1-CG1 4.38Å; F122-I129 HydrophobicContact CE1-CG2 4.04Å; F122-I157 HydrophobicContact CB-CD1 3.98Å; F122-R160 HydrophobicContact CD1-CB 4.11Å; F122-R160 HydrophobicContact CD2-CB 4.05Å; F122-R160 HydrophobicContact CD2-CG 4.35Å; F122-R160 HydrophobicContact CE1-CB 3.86Å; F122-R160 HydrophobicContact CE2-CB 3.78Å; F122-R160 HydrophobicContact CE2-CG 4.28Å; F122-R160 HydrophobicContact CG-CB 4.22Å; F122-R160 HydrophobicContact CZ-CB 3.7Å; F122-T161 HydrophobicContact CZ-CG2 4.44Å; F122-T163 HydrophobicContact CD2-CG2 3.94Å; F122-T163 HydrophobicContact CE2-CG2 3.8Å
123Y97.6Very high96.8Very high10 Ų1025.9 Ų25.94%0.03915%0.147CC..EExtended strand (participates in β ladder)trans-97.683.6176.8-72.1-89.4000110.4L74 N87 V121 T125 L126 G127 H128 K130 Y132L74-Y123 WeakPolarHBondContact O-CE1 3.49Å; N87-Y123 HydrophobicContact CB-CD1 4.08Å; N87-Y123 HydrophobicContact CB-CE1 4.34Å; N87-Y123 VanDerWaalsContact ND2-CD1 3.27Å; N87-Y123 WeakPolarHBondContact ND2-CD1 3.24Å; N87-Y123 WeakPolarHBondContact ND2-CE1 3.44Å; V121-Y123 HydrophobicContact CB-CD2 4.3Å; V121-Y123 HydrophobicContact CB-CE2 3.75Å; V121-Y123 HydrophobicContact CG1-CD2 3.9Å; V121-Y123 HydrophobicContact CG1-CE1 4.26Å; V121-Y123 HydrophobicContact CG1-CE2 3.46Å; V121-Y123 VanDerWaalsContact CG1-CE2 3.46Å; V121-Y123 HydrophobicContact CG1-CG 4.47Å; Y123-T125 PolarHBondContact O-N 3.33Å; Y123-L126 HydrophobicContact CD1-CD1 3.87Å; Y123-L126 HydrophobicContact CG-CD1 4.25Å; Y123-L126 PolarHBondContact O-N 2.93Å; Y123-G127 PolarHBondContact O-N 3.28Å; Y123-H128 WeakPolarHBondContact CA-O 3.31Å; Y123-H128 WeakPolarHBondContact CB-O 3.3Å; Y123-H128 AromaticContact CD2-NE2 3.97Å; Y123-H128 PolarHBondContact N-O 2.93Å; Y123-H128 PolarHBondContact O-N 2.66Å; Y123-K130 HydrophobicContact CD2-CB 4.23Å; Y123-K130 HydrophobicContact CD2-CG 3.81Å; Y123-K130 HydrophobicContact CE2-CB 3.83Å; Y123-K130 HydrophobicContact CE2-CG 3.62Å; Y123-Y132 HydrophobicContact CE2-CE2 4.13Å; Y123-Y132 PolarHBondContact OH-OH 3.44Å
124G94.1Very high96.9Very high4 Ų424.9 Ų24.94%0.04114%0.141CC..THydrogen-bonded Turntrans-60.7-31.2-179.500000114.6P84 S85 G86 F122P84-G124 WeakPolarHBondContact O-CA 3.33Å; S85-G124 CarbonylContact O-C 3.12Å; G86-G124 WeakPolarHBondContact O-CA 3.46Å; G86-G124 PolarHBondContact O-N 2.96Å; F122-G124 PolarHBondContact O-N 3.3Å
125T86.8Confident96.9Very high95 Ų9520.8 Ų20.858%0.58312%0.116SC*.THydrogen-bonded Turntrans-75-34.3177.653.50000112.7S85 N87 Y123S85-T125 WeakPolarHBondContact O-CG2 3.17Å; S85-T125 PolarHBondContact O-N 3.41Å; N87-T125 PolarHBondContact OD1-OG1 3.07Å; Y123-T125 PolarHBondContact O-N 3.33Å
126L90Very high96.9Very high107 Ų10721.3 Ų21.356%0.5612%0.124SC*.THydrogen-bonded Turntrans-98.4-6.8-175.4-54.2176.6000113.4Y123 H128Y123-L126 HydrophobicContact CD1-CD1 3.87Å; Y123-L126 HydrophobicContact CG-CD1 4.25Å; Y123-L126 PolarHBondContact O-N 2.93Å; L126-H128 WeakPolarHBondContact CB-CE1 3.35Å; L126-H128 WeakPolarHBondContact CB-ND1 3.02Å; L126-H128 PolarHBondContact O-N 2.76Å; L126-H128 PolarHBondContact O-ND1 3.15Å
127G95.1Very high96.9Very high35 Ų3520.8 Ų20.836%0.36112%0.122SC..THydrogen-bonded Turntrans74.921.6174.500000115.2Y123 I157Y123-G127 PolarHBondContact O-N 3.28Å; G127-I157 VanDerWaalsContact C-CB 3.42Å; G127-I157 WeakPolarHBondContact O-CB 3.29Å; G127-I157 PolarHBondContact O-N 3.17Å
128H96.1Very high96.9Very high43 Ų4323.5 Ų23.520%0.19914%0.139CC..EExtended strand (participates in β ladder)trans-141.6168.2-179.961.2-100.5000113.8Y123 L126 K130 L155Y123-H128 WeakPolarHBondContact CA-O 3.31Å; Y123-H128 WeakPolarHBondContact CB-O 3.3Å; Y123-H128 AromaticContact CD2-NE2 3.97Å; Y123-H128 PolarHBondContact N-O 2.93Å; Y123-H128 PolarHBondContact O-N 2.66Å; L126-H128 WeakPolarHBondContact CB-CE1 3.35Å; L126-H128 WeakPolarHBondContact CB-ND1 3.02Å; L126-H128 PolarHBondContact O-N 2.76Å; L126-H128 PolarHBondContact O-ND1 3.15Å; H128-K130 VanDerWaalsContact CD2-CE 3.43Å; H128-K130 WeakPolarHBondContact CD2-CE 3.33Å; H128-K130 WeakPolarHBondContact NE2-CE 3.36Å; H128-L155 CarbonylContact C-O 3.44Å; H128-L155 VanDerWaalsContact CA-O 3.25Å; H128-L155 WeakPolarHBondContact CA-O 3.35Å; H128-L155 WeakPolarHBondContact CB-O 3.26Å
129I98.1Very high96.8Very high0 Ų027.8 Ų27.80%016%0.162CC..EExtended strand (participates in β ladder)trans-111.7139176-57165.8000108.1V120 F122 L155 P156 I157 A159 R160 Y634V120-I129 HydrophobicContact CG1-CG2 3.85Å; F122-I129 HydrophobicContact CD1-CB 4.45Å; F122-I129 HydrophobicContact CD1-CD1 4.46Å; F122-I129 HydrophobicContact CD1-CG1 3.98Å; F122-I129 HydrophobicContact CD1-CG2 3.87Å; F122-I129 HydrophobicContact CE1-CD1 4.41Å; F122-I129 HydrophobicContact CE1-CG1 4.38Å; F122-I129 HydrophobicContact CE1-CG2 4.04Å; I129-L155 HydrophobicContact CB-CB 3.86Å; I129-L155 HydrophobicContact CB-CD1 4.4Å; I129-L155 HydrophobicContact CD1-CB 4.49Å; I129-L155 HydrophobicContact CG2-CD1 4.33Å; I129-L155 PolarHBondContact N-O 2.96Å; I129-P156 WeakPolarHBondContact CD1-O 3.49Å; I129-I157 HydrophobicContact CG1-CD1 4.21Å; I129-A159 HydrophobicContact CD1-CB 4.31Å; I129-R160 HydrophobicContact CD1-CB 3.74Å; I129-R160 HydrophobicContact CG1-CB 4.35Å; I129-Y634 HydrophobicContact CD1-CD1 3.9Å; I129-Y634 HydrophobicContact CD1-CE1 3.92Å; I129-Y634 HydrophobicContact CG2-CE1 3.8Å
130K97.9Very high96.8Very high18 Ų1828.6 Ų28.68%0.07817%0.167CC..EExtended strand (participates in β ladder)trans-122.9143.4172.8-61.2-59.5-165.6163.90111.9V120 V121 Y123 H128 Y132 D145 T147 E154V120-K130 WeakPolarHBondContact CA-O 3.36Å; V121-K130 PolarHBondContact N-O 3.12Å; V121-K130 PolarHBondContact O-N 3.17Å; Y123-K130 HydrophobicContact CD2-CB 4.23Å; Y123-K130 HydrophobicContact CD2-CG 3.81Å; Y123-K130 HydrophobicContact CE2-CB 3.83Å; Y123-K130 HydrophobicContact CE2-CG 3.62Å; H128-K130 VanDerWaalsContact CD2-CE 3.43Å; H128-K130 WeakPolarHBondContact CD2-CE 3.33Å; H128-K130 WeakPolarHBondContact NE2-CE 3.36Å; K130-Y132 HydrophobicContact CB-CD2 4.29Å; K130-Y132 HydrophobicContact CB-CE2 3.57Å; K130-Y132 HydrophobicContact CG-CE2 4.45Å; K130-D145 WeakPolarHBondContact CD-OD2 3.14Å; K130-D145 VanDerWaalsContact CE-OD2 3.32Å; K130-D145 WeakPolarHBondContact CE-OD2 3.06Å; K130-D145 IonicContact NZ-OD2 2.71Å; K130-D145 PolarHBondContact NZ-OD2 3.31Å; K130-T147 WeakPolarHBondContact CA-OG1 3.37Å; K130-E154 WeakPolarHBondContact CE-OE2 3.32Å; K130-E154 IonicContact NZ-OE1 3.02Å; K130-E154 PolarHBondContact NZ-OE1 3.1Å; K130-E154 IonicContact NZ-OE2 3.52Å; K130-E154 PolarHBondContact NZ-OE2 2.99Å
131E98.2Very high96.8Very high10 Ų1034.7 Ų34.75%0.04720%0.198CC..EExtended strand (participates in β ladder)trans-110.2125.9167-59-162.715600110.5V120 V146 T147 R150 Y151 Y634V120-E131 HydrophobicContact CG2-CG 4.16Å; E131-V146 HydrophobicContact CB-CG2 4.29Å; E131-V146 WeakPolarHBondContact O-CG2 3.35Å; E131-V146 PolarHBondContact O-N 3.13Å; E131-T147 PolarHBondContact N-OG1 3.48Å; E131-R150 WeakPolarHBondContact OE2-CD 3.21Å; E131-R150 IonicContact OE2-CZ 3.39Å; E131-R150 IonicContact OE2-NE 3.71Å; E131-R150 IonicContact OE2-NH1 3.99Å; E131-R150 PolarHBondContact OE2-NH1 2.72Å; E131-Y151 HydrophobicContact CG-CE2 4.37Å; E131-Y151 PolarHBondContact OE1-OH 2.96Å; E131-Y151 PolarHBondContact OE2-OH 3.22Å; E131-Y634 VanDerWaalsContact CD-OH 3.31Å; E131-Y634 WeakPolarHBondContact CG-OH 3.17Å; E131-Y634 WeakPolarHBondContact OE1-CE2 3.38Å; E131-Y634 PolarHBondContact OE1-OH 2.9Å
132Y98.6Very high96.8Very high18 Ų1837.6 Ų37.67%0.07121%0.21CC..EExtended strand (participates in β ladder)trans-109.7139.7177.2-62.4-85.3000111.1M68 T118 A119 V121 Y123 K130 H143 R144 D145M68-Y132 HydrophobicContact CE-CD2 3.69Å; M68-Y132 HydrophobicContact CE-CE2 4.28Å; M68-Y132 HydrophobicContact CE-CG 3.86Å; T118-Y132 CarbonylContact C-O 3.6Å; T118-Y132 WeakPolarHBondContact CA-O 3.24Å; A119-Y132 PolarHBondContact N-O 3.09Å; A119-Y132 PolarHBondContact O-N 2.72Å; V121-Y132 HydrophobicContact CB-CE2 4.1Å; V121-Y132 HydrophobicContact CG2-CD2 3.87Å; V121-Y132 HydrophobicContact CG2-CE2 3.81Å; Y123-Y132 HydrophobicContact CE2-CE2 4.13Å; Y123-Y132 PolarHBondContact OH-OH 3.44Å; K130-Y132 HydrophobicContact CB-CD2 4.29Å; K130-Y132 HydrophobicContact CB-CE2 3.57Å; K130-Y132 HydrophobicContact CG-CE2 4.45Å; Y132-H143 HydrophobicContact CD1-CB 4.44Å; Y132-H143 AromaticContact CD1-CD2 3.81Å; Y132-R144 CarbonylContact C-O 3.6Å; Y132-R144 VanDerWaalsContact CA-O 3.25Å; Y132-R144 WeakPolarHBondContact CA-O 3.17Å; Y132-D145 HydrophobicContact CD1-CB 4.13Å; Y132-D145 HydrophobicContact CE1-CB 3.84Å
133V98.7Very high96.8Very high10 Ų1039.3 Ų39.36%0.06122%0.218CC..EExtended strand (participates in β ladder)trans-89.5123.9160.8177.30000108.4L95 E116 A117 H143 R144 V146L95-V133 HydrophobicContact CD2-CB 4.34Å; L95-V133 HydrophobicContact CD2-CG1 3.64Å; L95-V133 HydrophobicContact CD2-CG2 3.77Å; E116-V133 HydrophobicContact CB-CG1 3.98Å; E116-V133 HydrophobicContact CG-CG1 4.18Å; E116-V133 WeakPolarHBondContact OE1-CG1 3.21Å; A117-V133 WeakPolarHBondContact O-CA 3.42Å; V133-H143 CarbonylContact O-C 3.4Å; V133-H143 WeakPolarHBondContact O-CA 3.47Å; V133-R144 PolarHBondContact N-O 3.02Å; V133-R144 PolarHBondContact O-N 2.95Å; V133-V146 HydrophobicContact CB-CG1 4.38Å; V133-V146 HydrophobicContact CG2-CB 4.35Å; V133-V146 HydrophobicContact CG2-CG1 3.63Å; V133-V146 HydrophobicContact CG2-CG2 3.82Å
134V98.8Very high96.8Very high0 Ų044.9 Ų44.90%024%0.239CC..EExtended strand (participates in β ladder)trans-119129.2-176.3-171.60000110.1V64 Y67 M68 E116 A117 A119 P140 H143V64-V134 HydrophobicContact CG1-CB 4.18Å; V64-V134 HydrophobicContact CG1-CG1 4.11Å; V64-V134 HydrophobicContact CG1-CG2 4.32Å; V64-V134 HydrophobicContact CG2-CG1 4.46Å; Y67-V134 HydrophobicContact CD1-CG1 3.66Å; Y67-V134 HydrophobicContact CE1-CG1 3.9Å; M68-V134 HydrophobicContact CE-CG2 4.43Å; M68-V134 HydrophobicContact CG-CG2 4.06Å; M68-V134 HydrophobicContact SD-CG1 4.41Å; M68-V134 HydrophobicContact SD-CG2 3.53Å; M68-V134 VanDerWaalsContact SD-CG2 3.53Å; E116-V134 WeakPolarHBondContact CA-O 3.17Å; A117-V134 PolarHBondContact N-O 2.96Å; A117-V134 PolarHBondContact O-N 2.89Å; A119-V134 HydrophobicContact CB-CG2 3.81Å; V134-P140 HydrophobicContact CG1-CB 3.72Å; V134-H143 HydrophobicContact CG2-CB 4.16Å
135G98.3Very high97Very high0 Ų048 Ų480%026%0.255CS..EExtended strand (participates in β ladder)trans-174-176.5-176.600000115.1P140 I141 Y142G135-P140 WeakPolarHBondContact O-CA 3.35Å; G135-I141 PolarHBondContact O-N 2.83Å; G135-Y142 PolarHBondContact N-O 3.13Å; G135-Y142 VanDerWaalsContact N-O 3.14Å; G135-Y142 WeakPolarHBondContact O-CD1 3.32Å; G135-Y142 VanDerWaalsContact O-CE1 3.31Å; G135-Y142 WeakPolarHBondContact O-CE1 3.49Å; G135-Y142 PolarHBondContact O-N 3Å
136P98.4Very high97.5Very high45 Ų4544.6 Ų44.629%0.29223%0.233SC..SBendcis-77.3151.1-11.835.1-31.3000111V114 N139 P140 Y142V114-P136 HydrophobicContact CG1-CB 3.67Å; P136-N139 CarbonylContact O-C 3.46Å; P136-N139 PolarHBondContact O-N 3.2Å; P136-P140 WeakPolarHBondContact O-CA 3.45Å; P136-Y142 HydrophobicContact CG-CE1 4.49Å
137L98.4Very high97.9Very high20 Ų2039.5 Ų39.511%0.10521%0.207CC..SBendtrans-83.8146.7175.2-60.4-175.9000111.7L56 E60 V64 R115 A117L56-L137 HydrophobicContact CD2-CD1 3.41Å; L56-L137 VanDerWaalsContact CD2-CD1 3.41Å; E60-L137 HydrophobicContact CB-CD1 4.46Å; V64-L137 HydrophobicContact CG2-CD2 3.41Å; V64-L137 VanDerWaalsContact CG2-CD2 3.41Å; R115-L137 HydrophobicContact CB-CB 4.27Å; R115-L137 HydrophobicContact CG-CB 4.12Å; R115-L137 HydrophobicContact CG-CD1 4.23Å; R115-L137 PolarHBondContact O-N 3.1Å; A117-L137 HydrophobicContact CB-CD1 4.23Å
138P97.2Very high97.9Very high57 Ų5741 Ų4137%0.3721%0.209SC..SBendcis-90.2-0.48.336.3-37.4000115E60 R63 P140E60-P138 HydrophobicContact CG-CB 4.2Å; R63-P138 WeakPolarHBondContact CD-O 3.34Å; R63-P138 PolarHBondContact NH1-O 3.29Å; R63-P138 VanDerWaalsContact NH1-O 3.1Å; P138-P140 VanDerWaalsContact O-CD 3.24Å; P138-P140 WeakPolarHBondContact O-CD 3.35Å
139N97.8Very high97.9Very high104 Ų10446.5 Ų46.556%0.55623%0.232SC*.SBendtrans-112.982-178.4-63.4-69.7000110R63 P136 I141R63-N139 VanDerWaalsContact NH1-CG 3.3Å; R63-N139 PolarHBondContact NH1-OD1 3.2Å; P136-N139 CarbonylContact O-C 3.46Å; P136-N139 PolarHBondContact O-N 3.2Å; N139-I141 PolarHBondContact O-N 3.07Å
140P98.3Very high97.7Very high18 Ų1850.4 Ų50.412%0.11725%0.247CC..  trans-63.3135.5-17727.3-35.5000111.3Y67 V134 G135 P136 P138Y67-P140 HydrophobicContact CD1-CB 4.22Å; Y67-P140 HydrophobicContact CD1-CG 4.5Å; Y67-P140 HydrophobicContact CD2-CB 4.28Å; Y67-P140 HydrophobicContact CD2-CG 4.32Å; Y67-P140 WeakPolarHBondContact CD2-O 3.34Å; Y67-P140 HydrophobicContact CG-CB 3.98Å; Y67-P140 HydrophobicContact CG-CG 3.9Å; V134-P140 HydrophobicContact CG1-CB 3.72Å; G135-P140 WeakPolarHBondContact O-CA 3.35Å; P136-P140 WeakPolarHBondContact O-CA 3.45Å; P138-P140 VanDerWaalsContact O-CD 3.24Å; P138-P140 WeakPolarHBondContact O-CD 3.35Å
141I98.1Very high97.6Very high128 Ų12851.1 Ų51.166%0.65625%0.249SC*.  trans-129.3-10.3178.869-176.9000112.7Y67 G135 N139Y67-I141 PolarHBondContact OH-O 3.22Å; G135-I141 PolarHBondContact O-N 2.83Å; N139-I141 PolarHBondContact O-N 3.07Å
142Y98.4Very high97.3Very high60 Ų6058.6 Ų58.624%0.23528%0.282CS..EExtended strand (participates in β ladder)trans-136.3155.4176.262.8-105.4000111.5Y67 E116 G135 P136 R144Y67-Y142 WeakPolarHBondContact OH-CA 3.45Å; Y67-Y142 PolarHBondContact OH-N 2.76Å; E116-Y142 VanDerWaalsContact OE1-CE2 3.32Å; E116-Y142 WeakPolarHBondContact OE1-CE2 3.13Å; E116-Y142 PolarHBondContact OE1-OH 3.11Å; G135-Y142 PolarHBondContact N-O 3.13Å; G135-Y142 VanDerWaalsContact N-O 3.14Å; G135-Y142 WeakPolarHBondContact O-CD1 3.32Å; G135-Y142 VanDerWaalsContact O-CE1 3.31Å; G135-Y142 WeakPolarHBondContact O-CE1 3.49Å; G135-Y142 PolarHBondContact O-N 3Å; P136-Y142 HydrophobicContact CG-CE1 4.49Å; Y142-R144 HydrophobicContact CD2-CG 4.47Å
143H98.5Very high97Very high43 Ų4361.6 Ų61.620%0.19930%0.296CS..EExtended strand (participates in β ladder)trans-131.7152.2160.659.9-90.3000109.4Y67 M68 Y132 V133 V134Y67-H143 HydrophobicContact CE1-CB 3.98Å; Y67-H143 AromaticContact CE1-ND1 3.62Å; Y67-H143 AromaticContact CZ-ND1 3.77Å; Y67-H143 PolarHBondContact OH-N 3.43Å; Y67-H143 PolarHBondContact OH-ND1 3.17Å; Y67-H143 VanDerWaalsContact OH-ND1 3.16Å; M68-H143 HydrophobicContact SD-CB 3.88Å; Y132-H143 HydrophobicContact CD1-CB 4.44Å; Y132-H143 AromaticContact CD1-CD2 3.81Å; V133-H143 CarbonylContact O-C 3.4Å; V133-H143 WeakPolarHBondContact O-CA 3.47Å; V134-H143 HydrophobicContact CG2-CB 4.16Å
144R98.1Very high96.7Very high128 Ų12865.7 Ų65.748%0.48332%0.315SS..EExtended strand (participates in β ladder)trans-139123.7179.4-63.7178.5-77.7-152.40.7109.8E116 Y132 V133 Y142 V146E116-R144 IonicContact OE1-CZ 3.72Å; E116-R144 IonicContact OE1-NH2 3.28Å; E116-R144 PolarHBondContact OE1-NH2 3.06Å; Y132-R144 CarbonylContact C-O 3.6Å; Y132-R144 VanDerWaalsContact CA-O 3.25Å; Y132-R144 WeakPolarHBondContact CA-O 3.17Å; V133-R144 PolarHBondContact N-O 3.02Å; V133-R144 PolarHBondContact O-N 2.95Å; Y142-R144 HydrophobicContact CD2-CG 4.47Å; R144-V146 PolarHBondContact O-N 2.86Å
145D97.8Very high96.7Very high70 Ų7066 Ų6637%0.37432%0.316SS..EExtended strand (participates in β ladder)trans-66.4123.7170.6-177.90.4000109K130 Y132 T147K130-D145 WeakPolarHBondContact CD-OD2 3.14Å; K130-D145 VanDerWaalsContact CE-OD2 3.32Å; K130-D145 WeakPolarHBondContact CE-OD2 3.06Å; K130-D145 IonicContact NZ-OD2 2.71Å; K130-D145 PolarHBondContact NZ-OD2 3.31Å; Y132-D145 HydrophobicContact CD1-CB 4.13Å; Y132-D145 HydrophobicContact CE1-CB 3.84Å; D145-T147 VanDerWaalsContact OD1-CB 3.24Å; D145-T147 WeakPolarHBondContact OD1-CB 3.25Å; D145-T147 PolarHBondContact OD1-N 3.22Å; D145-T147 PolarHBondContact OD1-OG1 2.99Å
146V97.5Very high96.6Very high22 Ų2268.4 Ų68.413%0.13333%0.332CS..  trans-118.36.3178.9-64.80000113.1E131 V133 R144 V148 K149 R150E131-V146 HydrophobicContact CB-CG2 4.29Å; E131-V146 WeakPolarHBondContact O-CG2 3.35Å; E131-V146 PolarHBondContact O-N 3.13Å; V133-V146 HydrophobicContact CB-CG1 4.38Å; V133-V146 HydrophobicContact CG2-CB 4.35Å; V133-V146 HydrophobicContact CG2-CG1 3.63Å; V133-V146 HydrophobicContact CG2-CG2 3.82Å; R144-V146 PolarHBondContact O-N 2.86Å; V146-V148 PolarHBondContact O-N 2.78Å; V146-K149 PolarHBondContact O-N 2.85Å; V146-R150 VanDerWaalsContact O-CB 3.32Å; V146-R150 WeakPolarHBondContact O-CB 3.45Å; V146-R150 PolarHBondContact O-N 3.23Å
147T97Very high96.5Very high0 Ų066.8 Ų66.80%032%0.321CS..Hα-helixtrans-55-60-171.7-47.80000111.8K130 E131 D145 K149 R150 Y151 L155K130-T147 WeakPolarHBondContact CA-OG1 3.37Å; E131-T147 PolarHBondContact N-OG1 3.48Å; D145-T147 VanDerWaalsContact OD1-CB 3.24Å; D145-T147 WeakPolarHBondContact OD1-CB 3.25Å; D145-T147 PolarHBondContact OD1-N 3.22Å; D145-T147 PolarHBondContact OD1-OG1 2.99Å; T147-K149 VanDerWaalsContact C-N 3.31Å; T147-K149 PolarHBondContact O-N 3.28Å; T147-R150 PolarHBondContact O-N 2.88Å; T147-Y151 HydrophobicContact CG2-CD2 4.24Å; T147-Y151 WeakPolarHBondContact O-CD2 3.31Å; T147-Y151 PolarHBondContact O-N 2.77Å; T147-L155 HydrophobicContact CG2-CB 4.35Å; T147-L155 HydrophobicContact CG2-CD1 3.89Å; T147-L155 HydrophobicContact CG2-CG 3.83Å
148V96.6Very high96.3Very high68 Ų6867.1 Ų67.141%0.41232%0.323SS..Hα-helixtrans-66.3-33.8-179.6177.80000111.6V146 R150 K152 E154V146-V148 PolarHBondContact O-N 2.78Å; V148-R150 VanDerWaalsContact C-N 3.31Å; V148-R150 PolarHBondContact O-N 3.31Å; V148-K152 WeakPolarHBondContact O-CA 3.29Å; V148-K152 PolarHBondContact O-N 2.84Å; V148-E154 HydrophobicContact CG2-CG 4.07Å; V148-E154 WeakPolarHBondContact CG2-OE1 3.34Å
149K95.1Very high96.3Very high158 Ų15864.4 Ų64.469%0.68731%0.305SS*.Hα-helixtrans-62.7-41.1176.9-177.6-177.7174.6-174.90111.2V146 T147 K152V146-K149 PolarHBondContact O-N 2.85Å; T147-K149 VanDerWaalsContact C-N 3.31Å; T147-K149 PolarHBondContact O-N 3.28Å; K149-K152 PolarHBondContact O-NZ 3.47Å
150R94.4Very high96.2Very high82 Ų8259.6 Ų59.631%0.30928%0.279SS..Hα-helixtrans-77.1-49.9-176.7-174.9170.8-75.5177-5.6111.8E131 V146 T147 V148E131-R150 WeakPolarHBondContact OE2-CD 3.21Å; E131-R150 IonicContact OE2-CZ 3.39Å; E131-R150 IonicContact OE2-NE 3.71Å; E131-R150 IonicContact OE2-NH1 3.99Å; E131-R150 PolarHBondContact OE2-NH1 2.72Å; V146-R150 VanDerWaalsContact O-CB 3.32Å; V146-R150 WeakPolarHBondContact O-CB 3.45Å; V146-R150 PolarHBondContact O-N 3.23Å; T147-R150 PolarHBondContact O-N 2.88Å; V148-R150 VanDerWaalsContact C-N 3.31Å; V148-R150 PolarHBondContact O-N 3.31Å
151Y94.5Very high96Very high33 Ų3359 Ų5913%0.12928%0.275CS..Hα-helixtrans-102.4-6.7-170.9-57.1-63.8000114.6E131 T147 E153 L155 Y634 A643 V644E131-Y151 HydrophobicContact CG-CE2 4.37Å; E131-Y151 PolarHBondContact OE1-OH 2.96Å; E131-Y151 PolarHBondContact OE2-OH 3.22Å; T147-Y151 HydrophobicContact CG2-CD2 4.24Å; T147-Y151 WeakPolarHBondContact O-CD2 3.31Å; T147-Y151 PolarHBondContact O-N 2.77Å; Y151-E153 PolarHBondContact O-N 3.5Å; Y151-E153 VanDerWaalsContact O-N 3.11Å; Y151-L155 HydrophobicContact CD2-CD1 3.76Å; Y151-L155 HydrophobicContact CD2-CD2 4.15Å; Y151-L155 HydrophobicContact CD2-CG 4.05Å; Y151-L155 HydrophobicContact CE2-CD1 3.75Å; Y151-L155 HydrophobicContact CG-CD2 4.25Å; Y151-Y634 HydrophobicContact CE2-CE2 4.02Å; Y151-Y634 AromaticContact CZ-CE2 3.86Å; Y151-A643 HydrophobicContact CD1-CB 3.71Å; Y151-A643 WeakPolarHBondContact CD1-O 3.33Å; Y151-A643 HydrophobicContact CE1-CB 3.95Å; Y151-A643 HydrophobicContact CG-CB 4.27Å; Y151-V644 HydrophobicContact CE1-CG2 4.26Å
152K92.6Very high95.9Very high166 Ų16652.9 Ų52.972%0.72224%0.244SC*.SBendtrans63.65.8-174.8-46.7-54-178.9-164.10114.6V148 K149V148-K152 WeakPolarHBondContact O-CA 3.29Å; V148-K152 PolarHBondContact O-N 2.84Å; K149-K152 PolarHBondContact O-NZ 3.47Å
153E92.1Very high95.7Very high82 Ų8250.3 Ų50.338%0.38324%0.235SC..SBendtrans-147.7168.4176.864.8-172.9155.100111Y151Y151-E153 PolarHBondContact O-N 3.5Å; Y151-E153 VanDerWaalsContact O-N 3.11Å
154E94Very high95.5Very high96 Ų9649.5 Ų49.545%0.44923%0.231SC..PPolyproline II helixtrans-80.3143.9168.3-71.5-71.5-177.800109.8K130 V148K130-E154 WeakPolarHBondContact CE-OE2 3.32Å; K130-E154 IonicContact NZ-OE1 3.02Å; K130-E154 PolarHBondContact NZ-OE1 3.1Å; K130-E154 IonicContact NZ-OE2 3.52Å; K130-E154 PolarHBondContact NZ-OE2 2.99Å; V148-E154 HydrophobicContact CG2-CG 4.07Å; V148-E154 WeakPolarHBondContact CG2-OE1 3.34Å
155L96.9Very high95.3Very high5 Ų543.6 Ų43.63%0.02621%0.21CC..EExtended strand (participates in β ladder)trans-91.7121.3-179.7-67.4176.5000110.8H128 I129 T147 Y151 Y634 A643H128-L155 CarbonylContact C-O 3.44Å; H128-L155 VanDerWaalsContact CA-O 3.25Å; H128-L155 WeakPolarHBondContact CA-O 3.35Å; H128-L155 WeakPolarHBondContact CB-O 3.26Å; I129-L155 HydrophobicContact CB-CB 3.86Å; I129-L155 HydrophobicContact CB-CD1 4.4Å; I129-L155 HydrophobicContact CD1-CB 4.49Å; I129-L155 HydrophobicContact CG2-CD1 4.33Å; I129-L155 PolarHBondContact N-O 2.96Å; T147-L155 HydrophobicContact CG2-CB 4.35Å; T147-L155 HydrophobicContact CG2-CD1 3.89Å; T147-L155 HydrophobicContact CG2-CG 3.83Å; Y151-L155 HydrophobicContact CD2-CD1 3.76Å; Y151-L155 HydrophobicContact CD2-CD2 4.15Å; Y151-L155 HydrophobicContact CD2-CG 4.05Å; Y151-L155 HydrophobicContact CE2-CD1 3.75Å; Y151-L155 HydrophobicContact CG-CD2 4.25Å; L155-Y634 HydrophobicContact CD1-CD1 4.43Å; L155-Y634 HydrophobicContact CD1-CD2 3.69Å; L155-Y634 HydrophobicContact CD1-CE1 4.13Å; L155-Y634 HydrophobicContact CD1-CE2 3.33Å; L155-Y634 HydrophobicContact CD1-CG 4.23Å; L155-Y634 HydrophobicContact CD2-CD2 4.19Å; L155-A643 HydrophobicContact CD2-CB 3.8Å
156P96.6Very high95.2Very high51 Ų5140.3 Ų40.333%0.33119%0.193SC..EExtended strand (participates in β ladder)trans-70.8144.9179.528.9-34.1000111.1I129 N158 A159I129-P156 WeakPolarHBondContact CD1-O 3.49Å; P156-N158 PolarHBondContact O-N 2.96Å; P156-A159 HydrophobicContact CG-CB 4.23Å; P156-A159 WeakPolarHBondContact O-CB 3.45Å; P156-A159 PolarHBondContact O-N 3.19Å
157I96.3Very high95.1Very high12 Ų1240.8 Ų40.86%0.06219%0.192CC..G310 helixtrans-59-23.4-179.8-164.258.7000113.5F122 G127 I129 A159 R160 T242F122-I157 HydrophobicContact CB-CD1 3.98Å; G127-I157 VanDerWaalsContact C-CB 3.42Å; G127-I157 WeakPolarHBondContact O-CB 3.29Å; G127-I157 PolarHBondContact O-N 3.17Å; I129-I157 HydrophobicContact CG1-CD1 4.21Å; I157-A159 VanDerWaalsContact C-N 3.28Å; I157-A159 PolarHBondContact O-N 3.13Å; I157-R160 WeakPolarHBondContact O-CB 3.5Å; I157-R160 VanDerWaalsContact O-CD 3.32Å; I157-R160 WeakPolarHBondContact O-CD 3.42Å; I157-R160 WeakPolarHBondContact O-CG 3.29Å; I157-R160 PolarHBondContact O-N 3.3Å; I157-R160 PolarHBondContact O-NH1 2.86Å; I157-T242 HydrophobicContact CG1-CG2 4.27Å; I157-T242 HydrophobicContact CG2-CG2 4.22Å
158N95.5Very high94.9Very high26 Ų2642.3 Ų42.314%0.13921%0.205CC..G310 helixtrans-74.1-18.7180-69.6-11000113.2P156 R160 G211 R213 E240P156-N158 PolarHBondContact O-N 2.96Å; N158-R160 PolarHBondContact O-N 3.18Å; N158-G211 PolarHBondContact ND2-O 3.15Å; N158-R213 PolarHBondContact O-NH1 3.1Å; N158-E240 WeakPolarHBondContact ND2-CG 3.44Å; N158-E240 PolarHBondContact OD1-O 3.48Å
159A96.1Very high94.9Very high1 Ų141 Ų411%0.00820%0.195CC..G310 helixtrans-74.2-10.217400000113.4I129 P156 I157 N638I129-A159 HydrophobicContact CD1-CB 4.31Å; P156-A159 HydrophobicContact CG-CB 4.23Å; P156-A159 WeakPolarHBondContact O-CB 3.45Å; P156-A159 PolarHBondContact O-N 3.19Å; I157-A159 VanDerWaalsContact C-N 3.28Å; I157-A159 PolarHBondContact O-N 3.13Å; A159-N638 HydrophobicContact CB-CB 3.69Å
160R96.4Very high95Very high3 Ų333.5 Ų33.51%0.01116%0.163CC..SBendtrans-66.3149.418080.9-174.1-177.2-78.6-4.6111.5F122 I129 I157 N158 E166 R213 N637F122-R160 HydrophobicContact CD1-CB 4.11Å; F122-R160 HydrophobicContact CD2-CB 4.05Å; F122-R160 HydrophobicContact CD2-CG 4.35Å; F122-R160 HydrophobicContact CE1-CB 3.86Å; F122-R160 HydrophobicContact CE2-CB 3.78Å; F122-R160 HydrophobicContact CE2-CG 4.28Å; F122-R160 HydrophobicContact CG-CB 4.22Å; F122-R160 HydrophobicContact CZ-CB 3.7Å; I129-R160 HydrophobicContact CD1-CB 3.74Å; I129-R160 HydrophobicContact CG1-CB 4.35Å; I157-R160 WeakPolarHBondContact O-CB 3.5Å; I157-R160 VanDerWaalsContact O-CD 3.32Å; I157-R160 WeakPolarHBondContact O-CD 3.42Å; I157-R160 WeakPolarHBondContact O-CG 3.29Å; I157-R160 PolarHBondContact O-N 3.3Å; I157-R160 PolarHBondContact O-NH1 2.86Å; N158-R160 PolarHBondContact O-N 3.18Å; R160-E166 IonicContact CZ-OE2 3.79Å; R160-E166 IonicContact NE-OE2 2.71Å; R160-E166 PolarHBondContact NE-OE2 3.22Å; R160-E166 VanDerWaalsContact NH2-CD 3.28Å; R160-E166 IonicContact NH2-OE1 3.13Å; R160-E166 PolarHBondContact NH2-OE1 2.9Å; R160-E166 IonicContact NH2-OE2 3.89Å; R160-E166 PolarHBondContact NH2-OE2 3.19Å; R160-R213 PolarHBondContact O-NH1 3.07Å; R160-R213 PolarHBondContact O-NH2 3.35Å; R160-N637 PolarHBondContact O-ND2 3.11Å; R160-N637 VanDerWaalsContact O-ND2 3.14Å
161T94.6Very high94.9Very high4 Ų433.2 Ų33.23%0.02516%0.164CC..PPolyproline II helixtrans-68.8154.4167.2-164.10000112.2F90 F122 T163 N637F90-T161 HydrophobicContact CD2-CG2 4.48Å; F90-T161 HydrophobicContact CE1-CG2 3.85Å; F90-T161 HydrophobicContact CE2-CG2 3.48Å; F90-T161 VanDerWaalsContact CE2-CG2 3.48Å; F90-T161 HydrophobicContact CZ-CG2 3.13Å; F122-T161 HydrophobicContact CZ-CG2 4.44Å; T161-T163 PolarHBondContact O-N 3.39Å; T161-N637 WeakPolarHBondContact CA-ND2 3.49Å
162V94.6Very high94.9Very high1 Ų137.3 Ų37.31%0.00618%0.182CC..PPolyproline II helixtrans-70.8124.8177.1175.80000108.7E166 Y167 I170 R213V162-E166 HydrophobicContact CG1-CB 3.8Å; V162-E166 HydrophobicContact CG1-CG 3.88Å; V162-Y167 HydrophobicContact CB-CD2 4.44Å; V162-Y167 HydrophobicContact CB-CE1 4.23Å; V162-Y167 HydrophobicContact CB-CE2 3.9Å; V162-Y167 HydrophobicContact CG1-CD1 3.7Å; V162-Y167 HydrophobicContact CG1-CD2 3.6Å; V162-Y167 HydrophobicContact CG1-CE1 3.63Å; V162-Y167 HydrophobicContact CG1-CE2 3.52Å; V162-Y167 HydrophobicContact CG1-CG 3.67Å; V162-Y167 WeakPolarHBondContact O-CE2 3.36Å; V162-I170 HydrophobicContact CG1-CD1 4.14Å; V162-R213 VanDerWaalsContact CG2-NH2 3.27Å
163T95.2Very high95.1Very high6 Ų630.6 Ų30.64%0.03715%0.153CC..PPolyproline II helixtrans-86.3163.9-179.564.20000111.3F88 F90 F122 T161 G165 E166 Y167 D404F88-T163 HydrophobicContact CD1-CG2 4.02Å; F88-T163 HydrophobicContact CE1-CG2 4.06Å; F90-T163 HydrophobicContact CD2-CG2 4.03Å; F90-T163 HydrophobicContact CE2-CG2 4.27Å; F122-T163 HydrophobicContact CD2-CG2 3.94Å; F122-T163 HydrophobicContact CE2-CG2 3.8Å; T161-T163 PolarHBondContact O-N 3.39Å; T163-G165 PolarHBondContact O-N 2.9Å; T163-E166 PolarHBondContact O-N 2.8Å; T163-E166 PolarHBondContact OG1-N 3.05Å; T163-Y167 WeakPolarHBondContact O-CD2 3.34Å; T163-Y167 PolarHBondContact O-N 2.72Å; T163-D404 WeakPolarHBondContact CB-OD1 3.22Å
164I93.8Very high95.2Very high26 Ų2626.8 Ų26.813%0.13314%0.135CC..Hα-helixtrans-52.5-44.1172.7-68.1174.3000111.1A80 L81 E166 Y167 A168 D404A80-I164 HydrophobicContact CB-CD1 4.44Å; L81-I164 HydrophobicContact CD2-CG2 4.05Å; I164-E166 VanDerWaalsContact C-N 3.33Å; I164-E166 PolarHBondContact O-N 3.16Å; I164-Y167 PolarHBondContact O-N 3.21Å; I164-A168 PolarHBondContact O-N 3.12Å; I164-D404 VanDerWaalsContact CD1-O 3.25Å; I164-D404 WeakPolarHBondContact CD1-O 3.43Å; I164-D404 WeakPolarHBondContact CG1-OD2 3.29Å; I164-D404 PolarHBondContact N-OD1 3.13Å; I164-D404 PolarHBondContact N-OD2 3.34Å; I164-D404 VanDerWaalsContact N-OD2 3.15Å
165G93.9Very high95.2Very high4 Ų426.4 Ų26.44%0.04114%0.137CC..Hα-helixtrans-62.5-35176.300000114A80 T163 L169A80-G165 PolarHBondContact O-N 3.05Å; T163-G165 PolarHBondContact O-N 2.9Å; G165-L169 WeakPolarHBondContact O-CG 3.24Å; G165-L169 PolarHBondContact O-N 3.43Å
166E95.8Very high95.1Very high0 Ų030.6 Ų30.60%016%0.156CC..Hα-helixtrans-72.6-42.8175.2-170.9173.7171.700111.5P84 R160 V162 T163 I164 A168 L169 I170 R213 H239 W247P84-E166 HydrophobicContact CG-CB 3.99Å; P84-E166 HydrophobicContact CG-CG 3.86Å; R160-E166 IonicContact CZ-OE2 3.79Å; R160-E166 IonicContact NE-OE2 2.71Å; R160-E166 PolarHBondContact NE-OE2 3.22Å; R160-E166 VanDerWaalsContact NH2-CD 3.28Å; R160-E166 IonicContact NH2-OE1 3.13Å; R160-E166 PolarHBondContact NH2-OE1 2.9Å; R160-E166 IonicContact NH2-OE2 3.89Å; R160-E166 PolarHBondContact NH2-OE2 3.19Å; V162-E166 HydrophobicContact CG1-CB 3.8Å; V162-E166 HydrophobicContact CG1-CG 3.88Å; T163-E166 PolarHBondContact O-N 2.8Å; T163-E166 PolarHBondContact OG1-N 3.05Å; I164-E166 VanDerWaalsContact C-N 3.33Å; I164-E166 PolarHBondContact O-N 3.16Å; E166-A168 VanDerWaalsContact C-N 3.34Å; E166-A168 PolarHBondContact O-N 2.88Å; E166-L169 PolarHBondContact O-N 3.03Å; E166-L169 VanDerWaalsContact O-N 3.15Å; E166-I170 HydrophobicContact CG-CD1 4.07Å; E166-I170 WeakPolarHBondContact O-CG1 3.36Å; E166-I170 PolarHBondContact O-N 2.85Å; E166-R213 IonicContact OE1-CZ 3.89Å; E166-R213 IonicContact OE1-NE 3.23Å; E166-R213 PolarHBondContact OE1-NE 3.37Å; E166-R213 IonicContact OE1-NH2 3.78Å; E166-R213 PolarHBondContact OE1-NH2 3.09Å; E166-R213 VanDerWaalsContact OE1-NH2 3.16Å; E166-R213 IonicContact OE2-CZ 3.48Å; E166-R213 IonicContact OE2-NE 2.78Å; E166-R213 IonicContact OE2-NH2 2.9Å; E166-R213 PolarHBondContact OE2-NH2 2.99Å; E166-H239 IonicContact OE1-CE1 3.66Å; E166-H239 PolarHBondContact OE1-CE1 2.87Å; E166-H239 IonicContact OE1-ND1 2.77Å; E166-H239 PolarHBondContact OE1-ND1 3.01Å; E166-W247 HydrophobicContact CG-CH2 4.17Å; E166-W247 HydrophobicContact CG-CZ2 4.46Å
167Y94.9Very high95.1Very high33 Ų3331.7 Ų31.713%0.12916%0.156CC..Hα-helixtrans-58-44174-77.4-64.3000112.8V162 T163 I164 L169 I170 F171 E202 F751V162-Y167 HydrophobicContact CB-CD2 4.44Å; V162-Y167 HydrophobicContact CB-CE1 4.23Å; V162-Y167 HydrophobicContact CB-CE2 3.9Å; V162-Y167 HydrophobicContact CG1-CD1 3.7Å; V162-Y167 HydrophobicContact CG1-CD2 3.6Å; V162-Y167 HydrophobicContact CG1-CE1 3.63Å; V162-Y167 HydrophobicContact CG1-CE2 3.52Å; V162-Y167 HydrophobicContact CG1-CG 3.67Å; V162-Y167 WeakPolarHBondContact O-CE2 3.36Å; T163-Y167 WeakPolarHBondContact O-CD2 3.34Å; T163-Y167 PolarHBondContact O-N 2.72Å; I164-Y167 PolarHBondContact O-N 3.21Å; Y167-L169 PolarHBondContact O-N 3.02Å; Y167-I170 PolarHBondContact O-N 3.2Å; Y167-I170 VanDerWaalsContact O-N 3.11Å; Y167-F171 HydrophobicContact CD1-CE2 4.28Å; Y167-F171 HydrophobicContact CD1-CZ 4.26Å; Y167-F171 WeakPolarHBondContact O-CD2 3.45Å; Y167-F171 WeakPolarHBondContact O-CG 2.87Å; Y167-F171 PolarHBondContact O-N 3.35Å; Y167-E202 WeakPolarHBondContact CE1-OE2 3.38Å; Y167-E202 PolarHBondContact OH-OE1 3.12Å; Y167-F751 HydrophobicContact CD2-CE1 4.12Å; Y167-F751 HydrophobicContact CG-CE1 4.05Å
168A94.1Very high95.1Very high31 Ų3131.1 Ų31.126%0.25615%0.154SC..Hα-helixtrans-57.5-39.7177.900000111.6L81 I164 E166 K172L81-A168 HydrophobicContact CD2-CB 4.44Å; I164-A168 PolarHBondContact O-N 3.12Å; E166-A168 VanDerWaalsContact C-N 3.34Å; E166-A168 PolarHBondContact O-N 2.88Å; A168-K172 WeakPolarHBondContact O-CB 3.13Å; A168-K172 PolarHBondContact O-N 3.14Å; A168-K172 VanDerWaalsContact O-N 3.15Å
169L96.1Very high95Very high40 Ų4031.1 Ų31.121%0.20915%0.152CC..Hα-helixtrans-71.8-39.8175.4-66.3172.9000112.2K83 P84 G165 E166 Y167 K172 F173 A244 W247K83-L169 HydrophobicContact CB-CD1 4.46Å; K83-L169 HydrophobicContact CG-CD1 4.33Å; P84-L169 HydrophobicContact CG-CD1 4.3Å; G165-L169 WeakPolarHBondContact O-CG 3.24Å; G165-L169 PolarHBondContact O-N 3.43Å; E166-L169 PolarHBondContact O-N 3.03Å; E166-L169 VanDerWaalsContact O-N 3.15Å; Y167-L169 PolarHBondContact O-N 3.02Å; L169-K172 PolarHBondContact O-N 3.14Å; L169-F173 VanDerWaalsContact O-CB 3.27Å; L169-F173 WeakPolarHBondContact O-CB 3Å; L169-F173 PolarHBondContact O-N 3.04Å; L169-A244 HydrophobicContact CD1-CB 4.07Å; L169-W247 HydrophobicContact CB-CH2 3.65Å; L169-W247 HydrophobicContact CB-CZ3 3.67Å; L169-W247 HydrophobicContact CD1-CH2 4.41Å
170I95.9Very high94.9Very high2 Ų235.7 Ų35.71%0.0118%0.18CC..Hα-helixtrans-60.9-49.4178.2-74.3170.5000110V162 E166 Y167 K172 F173 I174 I217 I237 W247V162-I170 HydrophobicContact CG1-CD1 4.14Å; E166-I170 HydrophobicContact CG-CD1 4.07Å; E166-I170 WeakPolarHBondContact O-CG1 3.36Å; E166-I170 PolarHBondContact O-N 2.85Å; Y167-I170 PolarHBondContact O-N 3.2Å; Y167-I170 VanDerWaalsContact O-N 3.11Å; I170-K172 VanDerWaalsContact C-N 3.34Å; I170-K172 PolarHBondContact O-N 3.19Å; I170-F173 WeakPolarHBondContact O-CB 3.42Å; I170-F173 PolarHBondContact O-N 2.77Å; I170-I174 HydrophobicContact CG2-CD1 3.72Å; I170-I174 HydrophobicContact CG2-CG1 4.45Å; I170-I174 VanDerWaalsContact O-CG1 3.28Å; I170-I174 WeakPolarHBondContact O-CG1 3.47Å; I170-I174 PolarHBondContact O-N 2.86Å; I170-I217 HydrophobicContact CG2-CD1 3.83Å; I170-I237 HydrophobicContact CB-CD1 4.5Å; I170-I237 HydrophobicContact CD1-CD1 4.49Å; I170-I237 HydrophobicContact CG1-CD1 4.16Å; I170-I237 HydrophobicContact CG2-CD1 3.71Å; I170-W247 HydrophobicContact CB-CZ3 4.42Å; I170-W247 HydrophobicContact CG1-CH2 3.88Å; I170-W247 HydrophobicContact CG1-CZ3 3.68Å
171F92.6Very high94.9Very high76 Ų7639.8 Ų39.833%0.33320%0.198SC..Hα-helixtrans-65.8-38.2179.9-64.8-44.8000112.3Y167 N175 F751Y167-F171 HydrophobicContact CD1-CE2 4.28Å; Y167-F171 HydrophobicContact CD1-CZ 4.26Å; Y167-F171 WeakPolarHBondContact O-CD2 3.45Å; Y167-F171 WeakPolarHBondContact O-CG 2.87Å; Y167-F171 PolarHBondContact O-N 3.35Å; F171-N175 WeakPolarHBondContact O-CB 3.35Å; F171-N175 PolarHBondContact O-N 2.98Å; F171-F751 HydrophobicContact CD2-CD1 4.43Å; F171-F751 AromaticContact CE2-CD1 3.81Å; F171-F751 HydrophobicContact CE2-CD1 3.81Å; F171-F751 HydrophobicContact CE2-CE1 4.13Å; F171-F751 HydrophobicContact CE2-CG 4.36Å
172K94.6Very high95Very high118 Ų11839.7 Ų39.751%0.51320%0.197SC..Hα-helixtrans-59.7-49.1171.6-177.5-179.1175-176.20111.5A168 L169 I170 I174 N175 E176A168-K172 WeakPolarHBondContact O-CB 3.13Å; A168-K172 PolarHBondContact O-N 3.14Å; A168-K172 VanDerWaalsContact O-N 3.15Å; L169-K172 PolarHBondContact O-N 3.14Å; I170-K172 VanDerWaalsContact C-N 3.34Å; I170-K172 PolarHBondContact O-N 3.19Å; K172-I174 PolarHBondContact O-N 2.72Å; K172-N175 PolarHBondContact O-N 2.94Å; K172-E176 VanDerWaalsContact CE-CD 3.47Å; K172-E176 WeakPolarHBondContact CE-OE1 3.23Å; K172-E176 WeakPolarHBondContact CE-OE2 3.44Å; K172-E176 IonicContact NZ-OE1 2.71Å; K172-E176 WeakPolarHBondContact O-CG 3.49Å; K172-E176 PolarHBondContact O-N 3.37Å
173F96.5Very high95Very high25 Ų2541.2 Ų41.211%0.1121%0.213CC..Hα-helixtrans-58.7-47.8179.5175.3-95.8000111.8L169 I170 N175 E176 E177 I237 W247 V249L169-F173 VanDerWaalsContact O-CB 3.27Å; L169-F173 WeakPolarHBondContact O-CB 3Å; L169-F173 PolarHBondContact O-N 3.04Å; I170-F173 WeakPolarHBondContact O-CB 3.42Å; I170-F173 PolarHBondContact O-N 2.77Å; F173-N175 VanDerWaalsContact C-N 3.32Å; F173-N175 PolarHBondContact O-N 3.46Å; F173-E176 PolarHBondContact O-N 3.26Å; F173-E177 HydrophobicContact CD2-CG 3.93Å; F173-E177 HydrophobicContact CE1-CB 4.47Å; F173-E177 HydrophobicContact CE2-CB 4.31Å; F173-E177 HydrophobicContact CE2-CG 3.62Å; F173-E177 HydrophobicContact CZ-CB 4.2Å; F173-E177 HydrophobicContact CZ-CG 3.98Å; F173-E177 WeakPolarHBondContact O-CB 3.41Å; F173-E177 PolarHBondContact O-N 3.46Å; F173-I237 HydrophobicContact CD1-CG2 4.28Å; F173-I237 HydrophobicContact CE1-CB 4.41Å; F173-I237 HydrophobicContact CE1-CG2 3.95Å; F173-W247 HydrophobicContact CB-CE3 4.15Å; F173-W247 HydrophobicContact CD2-CB 4.06Å; F173-W247 HydrophobicContact CE2-CB 3.8Å; F173-W247 WeakPolarHBondContact CE2-O 3.42Å; F173-W247 HydrophobicContact CG-CE3 4.21Å; F173-W247 HydrophobicContact CZ-CB 4.09Å; F173-V249 HydrophobicContact CE1-CG2 3.9Å; F173-V249 HydrophobicContact CZ-CG2 4.13Å
174I95.4Very high95Very high3 Ų346 Ų462%0.01523%0.234CC..Hα-helixtrans-61.7-42.1177.2-67.2166.6000111I170 K172 V178 F179 I217 F219 I237I170-I174 HydrophobicContact CG2-CD1 3.72Å; I170-I174 HydrophobicContact CG2-CG1 4.45Å; I170-I174 VanDerWaalsContact O-CG1 3.28Å; I170-I174 WeakPolarHBondContact O-CG1 3.47Å; I170-I174 PolarHBondContact O-N 2.86Å; K172-I174 PolarHBondContact O-N 2.72Å; I174-V178 HydrophobicContact CG2-CB 4.36Å; I174-V178 WeakPolarHBondContact O-CA 3.22Å; I174-V178 WeakPolarHBondContact O-CB 3.24Å; I174-V178 PolarHBondContact O-N 3.02Å; I174-F179 HydrophobicContact CG2-CD2 3.68Å; I174-F179 HydrophobicContact CG2-CE2 3.52Å; I174-F179 PolarHBondContact O-N 3.39Å; I174-I217 HydrophobicContact CD1-CD1 3.32Å; I174-I217 HydrophobicContact CD1-CG2 4.43Å; I174-I217 HydrophobicContact CG1-CD1 4.44Å; I174-F219 HydrophobicContact CD1-CZ 4.42Å; I174-F219 HydrophobicContact CG2-CE1 4.13Å; I174-F219 HydrophobicContact CG2-CZ 3.7Å; I174-I237 HydrophobicContact CG1-CG2 4.42Å
175N93.6Very high95.1Very high88 Ų8845 Ų4547%0.47123%0.229SC..Iπ-helixtrans-62.4-4517918074.9000112.1F171 K172 F173 T180F171-N175 WeakPolarHBondContact O-CB 3.35Å; F171-N175 PolarHBondContact O-N 2.98Å; K172-N175 PolarHBondContact O-N 2.94Å; F173-N175 VanDerWaalsContact C-N 3.32Å; F173-N175 PolarHBondContact O-N 3.46Å; N175-T180 WeakPolarHBondContact O-CB 3.29Å; N175-T180 PolarHBondContact O-N 2.96Å; N175-T180 PolarHBondContact O-OG1 3.05Å
176E94.6Very high95.2Very high93 Ų9345 Ų4544%0.43523%0.228SC..Iπ-helixtrans-73.3-47.6-178.2-69.9174.7168.800112.1K172 F173K172-E176 VanDerWaalsContact CE-CD 3.47Å; K172-E176 WeakPolarHBondContact CE-OE1 3.23Å; K172-E176 WeakPolarHBondContact CE-OE2 3.44Å; K172-E176 IonicContact NZ-OE1 2.71Å; K172-E176 WeakPolarHBondContact O-CG 3.49Å; K172-E176 PolarHBondContact O-N 3.37Å; F173-E176 PolarHBondContact O-N 3.26Å
177E96.3Very high95.2Very high73 Ų7351.5 Ų51.534%0.34126%0.256SS..Iπ-helixtrans-90-17.7-172.1-66.5-58.6149.200114.4F173 K181 V249F173-E177 HydrophobicContact CD2-CG 3.93Å; F173-E177 HydrophobicContact CE1-CB 4.47Å; F173-E177 HydrophobicContact CE2-CB 4.31Å; F173-E177 HydrophobicContact CE2-CG 3.62Å; F173-E177 HydrophobicContact CZ-CB 4.2Å; F173-E177 HydrophobicContact CZ-CG 3.98Å; F173-E177 WeakPolarHBondContact O-CB 3.41Å; F173-E177 PolarHBondContact O-N 3.46Å; E177-K181 WeakPolarHBondContact O-CD 3.28Å; E177-K181 WeakPolarHBondContact OE2-CE 3.28Å; E177-K181 IonicContact OE2-NZ 3.62Å; E177-K181 PolarHBondContact OE2-NZ 2.74Å; E177-V249 HydrophobicContact CB-CG2 4.25Å
178V95.9Very high95.1Very high0 Ų054.1 Ų54.10%027%0.269CS..Iπ-helixtrans-119.4-66.9-178.6-174.30000111.3I174 T180 K181 L182 V235 V249 L252 V262I174-V178 HydrophobicContact CG2-CB 4.36Å; I174-V178 WeakPolarHBondContact O-CA 3.22Å; I174-V178 WeakPolarHBondContact O-CB 3.24Å; I174-V178 PolarHBondContact O-N 3.02Å; V178-T180 PolarHBondContact O-N 3.4Å; V178-K181 PolarHBondContact O-N 2.84Å; V178-L182 HydrophobicContact CG1-CD1 3.58Å; V178-L182 HydrophobicContact CG1-CG 4.24Å; V178-L182 WeakPolarHBondContact O-CB 3.19Å; V178-L182 WeakPolarHBondContact O-CG 3.48Å; V178-L182 PolarHBondContact O-N 2.9Å; V178-V235 HydrophobicContact CG1-CG2 4.01Å; V178-V235 HydrophobicContact CG2-CG1 4.08Å; V178-V235 HydrophobicContact CG2-CG2 4.47Å; V178-V249 HydrophobicContact CG2-CG2 3.67Å; V178-L252 HydrophobicContact CG1-CD2 4.3Å; V178-V262 HydrophobicContact CG2-CG2 4.36Å
179F94.9Very high95.2Very high26 Ų2652.6 Ų52.611%0.11426%0.257CS..Iπ-helixtrans-65-40.2-169.8-76.7-63.8000113.4I174 K181 L182 G183 V186 L198 F219 L233I174-F179 HydrophobicContact CG2-CD2 3.68Å; I174-F179 HydrophobicContact CG2-CE2 3.52Å; I174-F179 PolarHBondContact O-N 3.39Å; F179-K181 VanDerWaalsContact C-N 3.34Å; F179-K181 PolarHBondContact O-N 3.18Å; F179-L182 PolarHBondContact O-N 3.03Å; F179-G183 PolarHBondContact O-N 2.82Å; F179-V186 HydrophobicContact CD1-CB 4.39Å; F179-V186 HydrophobicContact CD1-CG1 3.89Å; F179-V186 HydrophobicContact CD1-CG2 4.38Å; F179-V186 HydrophobicContact CE1-CG1 4.1Å; F179-L198 HydrophobicContact CE1-CD1 4.03Å; F179-L198 HydrophobicContact CZ-CB 4.34Å; F179-L198 HydrophobicContact CZ-CD1 4.3Å; F179-F219 HydrophobicContact CE2-CD1 4.09Å; F179-F219 AromaticContact CE2-CE1 3.52Å; F179-F219 HydrophobicContact CE2-CE1 3.52Å; F179-F219 AromaticContact CE2-CZ 3.93Å; F179-F219 HydrophobicContact CE2-CZ 3.93Å; F179-F219 AromaticContact CZ-CD1 3.6Å; F179-F219 HydrophobicContact CZ-CD1 3.6Å; F179-F219 HydrophobicContact CZ-CD2 4.47Å; F179-F219 AromaticContact CZ-CE1 3.48Å; F179-F219 HydrophobicContact CZ-CE1 3.48Å; F179-F219 VanDerWaalsContact CZ-CE1 3.48Å; F179-F219 HydrophobicContact CZ-CE2 4.39Å; F179-F219 HydrophobicContact CZ-CG 4.1Å; F179-F219 AromaticContact CZ-CZ 3.91Å; F179-F219 HydrophobicContact CZ-CZ 3.91Å; F179-L233 HydrophobicContact CE1-CD2 4.31Å
180T94Very high95.2Very high97 Ų9751.3 Ų51.360%0.59525%0.25SC*.THydrogen-bonded Turntrans-63-42.3178.1-600000111.2N175 V178N175-T180 WeakPolarHBondContact O-CB 3.29Å; N175-T180 PolarHBondContact O-N 2.96Å; N175-T180 PolarHBondContact O-OG1 3.05Å; V178-T180 PolarHBondContact O-N 3.4Å
181K96.5Very high95.1Very high89 Ų8953.4 Ų53.439%0.38726%0.261SS..THydrogen-bonded Turntrans-72.6-39.4178.9-65.5-175-175.1169.20112.5E177 V178 F179 G183 V262 E263E177-K181 WeakPolarHBondContact O-CD 3.28Å; E177-K181 WeakPolarHBondContact OE2-CE 3.28Å; E177-K181 IonicContact OE2-NZ 3.62Å; E177-K181 PolarHBondContact OE2-NZ 2.74Å; V178-K181 PolarHBondContact O-N 2.84Å; F179-K181 VanDerWaalsContact C-N 3.34Å; F179-K181 PolarHBondContact O-N 3.18Å; K181-G183 PolarHBondContact O-N 3.32Å; K181-V262 HydrophobicContact CB-CG1 3.62Å; K181-V262 HydrophobicContact CD-CG1 4.07Å; K181-V262 HydrophobicContact CG-CG1 4.5Å; K181-E263 IonicContact NZ-OE1 3.88Å
182L96.4Very high95.1Very high2 Ų251 Ų511%0.0125%0.252CS..THydrogen-bonded Turntrans-80.412.5178-64.6-176.2000114V178 F179 K184 I185 V186 L252 V262 L265 I266V178-L182 HydrophobicContact CG1-CD1 3.58Å; V178-L182 HydrophobicContact CG1-CG 4.24Å; V178-L182 WeakPolarHBondContact O-CB 3.19Å; V178-L182 WeakPolarHBondContact O-CG 3.48Å; V178-L182 PolarHBondContact O-N 2.9Å; F179-L182 PolarHBondContact O-N 3.03Å; L182-K184 CarbonylContact O-C 3.5Å; L182-K184 PolarHBondContact O-N 3.32Å; L182-I185 HydrophobicContact CD2-CD1 4.11Å; L182-I185 WeakPolarHBondContact O-CA 3.39Å; L182-I185 PolarHBondContact O-N 3.29Å; L182-V186 HydrophobicContact CB-CG1 3.91Å; L182-V186 PolarHBondContact O-N 3.12Å; L182-L252 HydrophobicContact CD1-CD2 4.03Å; L182-V262 HydrophobicContact CD2-CG1 3.71Å; L182-V262 HydrophobicContact CG-CG1 3.91Å; L182-L265 HydrophobicContact CD1-CD2 4.07Å; L182-L265 HydrophobicContact CD2-CD2 3.93Å; L182-L265 HydrophobicContact CD2-CG 4.29Å; L182-I266 HydrophobicContact CD2-CD1 4.18Å; L182-I266 HydrophobicContact CD2-CG1 3.78Å
183G94.2Very high94.8Very high33 Ų3347.8 Ų47.834%0.3425%0.245SC..Hα-helixtrans-47.9-39.3-168.200000115.4F179 K181 K187F179-G183 PolarHBondContact O-N 2.82Å; K181-G183 PolarHBondContact O-N 3.32Å; G183-K187 VanDerWaalsContact O-CB 3.22Å; G183-K187 WeakPolarHBondContact O-CB 3.18Å; G183-K187 PolarHBondContact O-N 3.45Å
184K94.6Very high94.2Very high107 Ų10755 Ų5547%0.46528%0.276SS..Hα-helixtrans-64.4-51.3173.8-179.2-176.4174.7-172.10112L182 K187 E188 D270L182-K184 CarbonylContact O-C 3.5Å; L182-K184 PolarHBondContact O-N 3.32Å; K184-K187 PolarHBondContact O-N 3.44Å; K184-E188 WeakPolarHBondContact CE-OE1 3.27Å; K184-E188 VanDerWaalsContact CG-OE1 3.26Å; K184-E188 WeakPolarHBondContact CG-OE1 3.48Å; K184-E188 WeakPolarHBondContact O-CB 3.44Å; K184-E188 WeakPolarHBondContact O-CG 3.33Å; K184-E188 PolarHBondContact O-N 3.07Å; K184-D270 IonicContact NZ-OD1 3.82Å; K184-D270 PolarHBondContact NZ-OD1 2.94Å
185I96.8Very high93.7Very high5 Ų562.5 Ų62.53%0.02631%0.311CS..Hα-helixtrans-64.7-47.5-175.3-59.6-174.7000110.9L182 K187 E188 S189 Y254 L265 I266 Y269L182-I185 HydrophobicContact CD2-CD1 4.11Å; L182-I185 WeakPolarHBondContact O-CA 3.39Å; L182-I185 PolarHBondContact O-N 3.29Å; I185-K187 VanDerWaalsContact C-N 3.29Å; I185-K187 PolarHBondContact O-N 3.25Å; I185-E188 PolarHBondContact O-N 2.81Å; I185-S189 WeakPolarHBondContact O-CB 3.32Å; I185-S189 PolarHBondContact O-N 3.02Å; I185-S189 PolarHBondContact O-OG 3.29Å; I185-Y254 HydrophobicContact CG2-CE2 4.01Å; I185-L265 HydrophobicContact CD1-CD1 4.37Å; I185-L265 HydrophobicContact CD1-CD2 4.44Å; I185-L265 HydrophobicContact CD1-CG 3.89Å; I185-I266 HydrophobicContact CD1-CG1 4.34Å; I185-Y269 HydrophobicContact CB-CE2 4.44Å; I185-Y269 HydrophobicContact CD1-CD1 4Å; I185-Y269 HydrophobicContact CD1-CD2 3.79Å; I185-Y269 HydrophobicContact CD1-CE2 4.45Å; I185-Y269 HydrophobicContact CD1-CG 3.52Å; I185-Y269 HydrophobicContact CG1-CD1 3.73Å; I185-Y269 HydrophobicContact CG1-CD2 3.95Å; I185-Y269 HydrophobicContact CG1-CE1 3.94Å; I185-Y269 HydrophobicContact CG1-CE2 4.15Å; I185-Y269 HydrophobicContact CG1-CG 3.72Å; I185-Y269 HydrophobicContact CG2-CD2 4.09Å; I185-Y269 HydrophobicContact CG2-CE2 3.84Å
186V95.8Very high93.4Very high4 Ų463.1 Ų63.12%0.02431%0.31CS..Hα-helixtrans-70.6-27.4-177.1-60.80000112.5F179 L182 F190 D191 V192 L233F179-V186 HydrophobicContact CD1-CB 4.39Å; F179-V186 HydrophobicContact CD1-CG1 3.89Å; F179-V186 HydrophobicContact CD1-CG2 4.38Å; F179-V186 HydrophobicContact CE1-CG1 4.1Å; L182-V186 HydrophobicContact CB-CG1 3.91Å; L182-V186 PolarHBondContact O-N 3.12Å; V186-F190 HydrophobicContact CB-CD2 4.19Å; V186-F190 HydrophobicContact CG1-CD2 4.22Å; V186-F190 HydrophobicContact CG1-CE2 4.42Å; V186-F190 CarbonylContact O-C 3.57Å; V186-F190 WeakPolarHBondContact O-CA 3.45Å; V186-F190 WeakPolarHBondContact O-CB 3.06Å; V186-F190 PolarHBondContact O-N 2.97Å; V186-F190 VanDerWaalsContact O-N 3.08Å; V186-D191 PolarHBondContact O-N 2.74Å; V186-V192 HydrophobicContact CB-CB 4.13Å; V186-V192 HydrophobicContact CB-CG2 4.16Å; V186-V192 HydrophobicContact CG2-CB 4.01Å; V186-V192 HydrophobicContact CG2-CG1 4.13Å; V186-V192 PolarHBondContact O-N 3.25Å; V186-L233 HydrophobicContact CG1-CD2 4.42Å
187K94.8Very high93.1Very high137 Ų13762.3 Ų62.360%0.59631%0.312SS*.Hα-helixtrans-71.1-51.2170.9-175.8178179.7-177.60111.7G183 K184 I185 S189 D191G183-K187 VanDerWaalsContact O-CB 3.22Å; G183-K187 WeakPolarHBondContact O-CB 3.18Å; G183-K187 PolarHBondContact O-N 3.45Å; K184-K187 PolarHBondContact O-N 3.44Å; I185-K187 VanDerWaalsContact C-N 3.29Å; I185-K187 PolarHBondContact O-N 3.25Å; K187-S189 VanDerWaalsContact C-N 3.33Å; K187-S189 PolarHBondContact O-N 2.98Å; K187-D191 VanDerWaalsContact O-CA 3.32Å; K187-D191 WeakPolarHBondContact O-CA 3.49Å; K187-D191 PolarHBondContact O-N 3Å
188E94.7Very high93.1Very high87 Ų8759.4 Ų59.441%0.40730%0.298SS..Hα-helixtrans-63.8-38.5-179.6-74.3178.3-158.400112.2K184 I185 Y269 K276K184-E188 WeakPolarHBondContact CE-OE1 3.27Å; K184-E188 VanDerWaalsContact CG-OE1 3.26Å; K184-E188 WeakPolarHBondContact CG-OE1 3.48Å; K184-E188 WeakPolarHBondContact O-CB 3.44Å; K184-E188 WeakPolarHBondContact O-CG 3.33Å; K184-E188 PolarHBondContact O-N 3.07Å; I185-E188 PolarHBondContact O-N 2.81Å; E188-Y269 WeakPolarHBondContact OE2-CE1 3.33Å; E188-Y269 PolarHBondContact OE2-OH 3.03Å; E188-K276 IonicContact OE2-NZ 3.64Å
189S95.8Very high93Very high0 Ų061.5 Ų61.50%031%0.309CS..Hα-helixtrans-92.4-31.8-169.5-44.30000113.4I185 K187 Y254 I277 Y279I185-S189 WeakPolarHBondContact O-CB 3.32Å; I185-S189 PolarHBondContact O-N 3.02Å; I185-S189 PolarHBondContact O-OG 3.29Å; K187-S189 VanDerWaalsContact C-N 3.33Å; K187-S189 PolarHBondContact O-N 2.98Å; S189-Y254 PolarHBondContact OG-OH 3.31Å; S189-I277 VanDerWaalsContact CA-O 3.31Å; S189-I277 WeakPolarHBondContact CA-O 3.18Å; S189-I277 WeakPolarHBondContact CB-O 3.19Å; S189-Y279 PolarHBondContact O-N 2.96Å
190F95.2Very high92.9Very high12 Ų1261.4 Ų61.45%0.05332%0.315CS..Hα-helixtrans-132.41.6-169.9-44.1-55000114.2V186 V192 L198 V231 L233 Y254 I277V186-F190 HydrophobicContact CB-CD2 4.19Å; V186-F190 HydrophobicContact CG1-CD2 4.22Å; V186-F190 HydrophobicContact CG1-CE2 4.42Å; V186-F190 CarbonylContact O-C 3.57Å; V186-F190 WeakPolarHBondContact O-CA 3.45Å; V186-F190 WeakPolarHBondContact O-CB 3.06Å; V186-F190 PolarHBondContact O-N 2.97Å; V186-F190 VanDerWaalsContact O-N 3.08Å; F190-V192 VanDerWaalsContact C-N 3.26Å; F190-V192 HydrophobicContact CB-CG2 4.14Å; F190-V192 PolarHBondContact O-N 2.01Å; F190-L198 HydrophobicContact CB-CD1 4.24Å; F190-L198 HydrophobicContact CB-CD2 4.18Å; F190-L198 HydrophobicContact CD2-CD1 3.88Å; F190-L198 HydrophobicContact CG-CD1 4.16Å; F190-V231 HydrophobicContact CD1-CB 3.77Å; F190-V231 HydrophobicContact CD1-CG1 3.91Å; F190-V231 HydrophobicContact CD1-CG2 4.31Å; F190-V231 HydrophobicContact CE1-CB 3.68Å; F190-V231 HydrophobicContact CE1-CG1 4.33Å; F190-V231 HydrophobicContact CE1-CG2 4.17Å; F190-V231 HydrophobicContact CG-CB 4.45Å; F190-V231 HydrophobicContact CG-CG1 4.44Å; F190-V231 HydrophobicContact CZ-CB 4.26Å; F190-V231 HydrophobicContact CZ-CG2 4.28Å; F190-L233 HydrophobicContact CE2-CB 3.9Å; F190-L233 HydrophobicContact CE2-CD2 4.05Å; F190-L233 HydrophobicContact CZ-CB 3.84Å; F190-Y254 HydrophobicContact CE2-CE2 4.19Å; F190-Y254 HydrophobicContact CZ-CD2 4.09Å; F190-Y254 AromaticContact CZ-CE2 3.65Å; F190-Y254 HydrophobicContact CZ-CE2 3.65Å; F190-I277 HydrophobicContact CE1-CB 4.38Å; F190-I277 HydrophobicContact CE1-CD1 3.86Å; F190-I277 HydrophobicContact CE1-CG2 4.1Å; F190-I277 HydrophobicContact CZ-CD1 4.15Å
191D94.1Very high92.9Very high46 Ų4657.9 Ų57.925%0.24629%0.292CS..  trans5834.9-178.7-168.537.7000113.6V186 K187 K196 Y279V186-D191 PolarHBondContact O-N 2.74Å; K187-D191 VanDerWaalsContact O-CA 3.32Å; K187-D191 WeakPolarHBondContact O-CA 3.49Å; K187-D191 PolarHBondContact O-N 3Å; D191-K196 WeakPolarHBondContact O-CD 3.43Å; D191-K196 IonicContact OD2-NZ 2.8Å; D191-K196 PolarHBondContact OD2-NZ 2.85Å; D191-Y279 HydrophobicContact CB-CD1 3.69Å; D191-Y279 HydrophobicContact CB-CD2 3.68Å; D191-Y279 HydrophobicContact CB-CE1 3.79Å; D191-Y279 HydrophobicContact CB-CE2 3.77Å; D191-Y279 HydrophobicContact CB-CG 3.63Å
192V93Very high92.8Very high25 Ų2554.6 Ų54.615%0.15228%0.278CS..  trans-69.6135.1174.1173.50000110.3V186 F190 K196 L198V186-V192 HydrophobicContact CB-CB 4.13Å; V186-V192 HydrophobicContact CB-CG2 4.16Å; V186-V192 HydrophobicContact CG2-CB 4.01Å; V186-V192 HydrophobicContact CG2-CG1 4.13Å; V186-V192 PolarHBondContact O-N 3.25Å; F190-V192 VanDerWaalsContact C-N 3.26Å; F190-V192 HydrophobicContact CB-CG2 4.14Å; F190-V192 PolarHBondContact O-N 2.01Å; V192-K196 WeakPolarHBondContact CA-O 3.47Å; V192-L198 HydrophobicContact CG2-CD1 4.23Å; V192-L198 HydrophobicContact CG2-CD2 4.34Å; V192-L198 HydrophobicContact CG2-CG 3.82Å
193S88.8Confident92.6Very high52 Ų5254.7 Ų54.736%0.36428%0.279SS..  trans-149.6-172.6-178.159.60000110.7E195 K196S193-E195 PolarHBondContact O-N 2.81Å; S193-K196 PolarHBondContact N-O 2.89Å; S193-K196 WeakPolarHBondContact OG-CB 3.39Å; S193-K196 PolarHBondContact OG-N 2.9Å; S193-K196 VanDerWaalsContact OG-N 3.16Å
194K83.3Confident92.6Very high176 Ų17653.5 Ų53.577%0.76527%0.265SS*.SBendtrans-66.5-21.8175.7-72-175.7179-179.10112.6R755K194-R755 PolarHBondContact O-NH1 2.82Å
195E84.7Confident92.6Very high160 Ų16048.9 Ų48.975%0.74825%0.246SC*.SBendtrans-104.7-19.8-177.2-59.373.1-155.700113.2S193S193-E195 PolarHBondContact O-N 2.81Å
196K86.3Confident92.5Very high102 Ų10248.8 Ų48.844%0.44325%0.245SC..  trans-122124.4-179-65.1175.4175.8171.60110.7D191 V192 S193D191-K196 WeakPolarHBondContact O-CD 3.43Å; D191-K196 IonicContact OD2-NZ 2.8Å; D191-K196 PolarHBondContact OD2-NZ 2.85Å; V192-K196 WeakPolarHBondContact CA-O 3.47Å; S193-K196 PolarHBondContact N-O 2.89Å; S193-K196 WeakPolarHBondContact OG-CB 3.39Å; S193-K196 PolarHBondContact OG-N 2.9Å; S193-K196 VanDerWaalsContact OG-N 3.16Å
197T90.1Very high92.5Very high76 Ų7649 Ų4947%0.46625%0.249SC..  trans-121.2171.8177.3-169.20000111.2D222T197-D222 WeakPolarHBondContact O-CB 3.36Å
198L94.6Very high92.5Very high12 Ų1246.9 Ų46.96%0.06325%0.247CC..EExtended strand (participates in β ladder)trans-100.1153163.8-59.4178.5000109.8F179 F190 V192 F219 F220 V231F179-L198 HydrophobicContact CE1-CD1 4.03Å; F179-L198 HydrophobicContact CZ-CB 4.34Å; F179-L198 HydrophobicContact CZ-CD1 4.3Å; F190-L198 HydrophobicContact CB-CD1 4.24Å; F190-L198 HydrophobicContact CB-CD2 4.18Å; F190-L198 HydrophobicContact CD2-CD1 3.88Å; F190-L198 HydrophobicContact CG-CD1 4.16Å; V192-L198 HydrophobicContact CG2-CD1 4.23Å; V192-L198 HydrophobicContact CG2-CD2 4.34Å; V192-L198 HydrophobicContact CG2-CG 3.82Å; L198-F219 HydrophobicContact CB-CB 4.17Å; L198-F219 HydrophobicContact CB-CD1 4.22Å; L198-F219 HydrophobicContact CD1-CB 3.96Å; L198-F220 CarbonylContact C-O 3.59Å; L198-F220 VanDerWaalsContact CA-O 3.3Å; L198-F220 WeakPolarHBondContact CA-O 3.49Å; L198-F220 WeakPolarHBondContact CB-O 3.34Å; L198-F220 WeakPolarHBondContact CD2-O 3.5Å; L198-V231 HydrophobicContact CD1-CG2 3.77Å; L198-V231 HydrophobicContact CD2-CG1 4.02Å
199N94.4Very high92.5Very high44 Ų4448.7 Ų48.724%0.23525%0.253CS..EExtended strand (participates in β ladder)trans-101134.5172.3-65.5-38.6000109.3F219 F220 D222 M226N199-F219 CarbonylContact O-C 3.59Å; N199-F219 WeakPolarHBondContact O-CA 3.24Å; N199-F220 PolarHBondContact N-O 2.92Å; N199-F220 PolarHBondContact O-N 3.47Å; N199-D222 WeakPolarHBondContact ND2-CA 3.37Å; N199-D222 PolarHBondContact ND2-OD1 3.45Å; N199-M226 HydrophobicContact CB-SD 3.33Å; N199-M226 WeakPolarHBondContact CB-SD 3.46Å
200G93.9Very high92.4Very high23 Ų2351.2 Ų51.224%0.23727%0.271CS..EExtended strand (participates in β ladder)trans-89.2141.1176.200000111.6S218G200-S218 CarbonylContact C-O 3.57Å; G200-S218 WeakPolarHBondContact CA-O 3.38Å
201F93.6Very high92.3Very high23 Ų2351.9 Ų51.910%0.10128%0.282CS..EExtended strand (participates in β ladder)trans-128.2127.8168.9-173.1-118.1000108.4I217 S218 F220 M226 Y227 M365 F370F201-I217 CarbonylContact O-C 3.54Å; F201-I217 WeakPolarHBondContact O-CA 3.26Å; F201-S218 PolarHBondContact N-O 2.72Å; F201-S218 PolarHBondContact O-N 2.81Å; F201-F220 HydrophobicContact CB-CD2 3.97Å; F201-F220 HydrophobicContact CB-CE2 3.56Å; F201-F220 HydrophobicContact CB-CZ 4.46Å; F201-F220 HydrophobicContact CD1-CE2 4.41Å; F201-F220 HydrophobicContact CG-CE2 4.39Å; F201-M226 HydrophobicContact CD2-CE 4.48Å; F201-Y227 HydrophobicContact CD2-CD1 4.47Å; F201-Y227 AromaticContact CD2-CE1 3.8Å; F201-Y227 HydrophobicContact CD2-CE1 3.8Å; F201-Y227 AromaticContact CE2-CE1 3.79Å; F201-Y227 HydrophobicContact CE2-CE1 3.79Å; F201-Y227 HydrophobicContact CG-CE1 4.38Å; F201-Y227 HydrophobicContact CZ-CE1 4.35Å; F201-M365 HydrophobicContact CD1-CE 3.87Å; F201-M365 HydrophobicContact CE1-CE 3.79Å; F201-F370 HydrophobicContact CE1-CE2 4.45Å; F201-F370 HydrophobicContact CE1-CZ 4.07Å; F201-F370 HydrophobicContact CZ-CE2 4.24Å; F201-F370 AromaticContact CZ-CZ 3.85Å; F201-F370 HydrophobicContact CZ-CZ 3.85Å
202E93.1Very high92.4Very high20 Ų2051 Ų519%0.09328%0.276CS..EExtended strand (participates in β ladder)trans-92.2136.3-174.449.2174.3-152.400112Y167 M204 R206 T215 I217Y167-E202 WeakPolarHBondContact CE1-OE2 3.38Å; Y167-E202 PolarHBondContact OH-OE1 3.12Å; E202-M204 HydrophobicContact CG-CE 4.24Å; E202-M204 WeakPolarHBondContact OE1-CE 3.2Å; E202-R206 IonicContact OE1-CZ 2.75Å; E202-R206 IonicContact OE1-NH1 2.76Å; E202-R206 IonicContact OE1-NH2 2.99Å; E202-R206 PolarHBondContact OE1-NH2 2.91Å; E202-R206 IonicContact OE2-CZ 3.16Å; E202-R206 VanDerWaalsContact OE2-CZ 3.31Å; E202-R206 IonicContact OE2-NH1 3.28Å; E202-R206 PolarHBondContact OE2-NH1 2.92Å; E202-R206 IonicContact OE2-NH2 2.96Å; E202-R206 PolarHBondContact OE2-NH2 2.98Å; E202-T215 HydrophobicContact CB-CG2 3.63Å; E202-I217 HydrophobicContact CB-CG1 4.44Å
203G92.5Very high92.6Very high4 Ų449.9 Ų49.94%0.04127%0.269CS..  trans-80.5149.9166.600000111.2W216G203-W216 PolarHBondContact N-O 3.41Å
204M94.1Very high92.9Very high8 Ų849.7 Ų49.74%0.03926%0.262CS..SBendtrans-137.7147174.1-54.1-173.1-168.900110E202 T368 K369 F370 I375 Q636E202-M204 HydrophobicContact CG-CE 4.24Å; E202-M204 WeakPolarHBondContact OE1-CE 3.2Å; M204-T368 CarbonylContact O-C 2.98Å; M204-T368 WeakPolarHBondContact O-CA 3.45Å; M204-K369 PolarHBondContact O-N 2.59Å; M204-F370 HydrophobicContact CB-CD1 4.15Å; M204-F370 HydrophobicContact CB-CE1 4.1Å; M204-F370 HydrophobicContact CE-CE1 4.47Å; M204-F370 HydrophobicContact CG-CD1 4.19Å; M204-F370 HydrophobicContact CG-CE1 3.88Å; M204-F370 HydrophobicContact SD-CD1 4.12Å; M204-F370 HydrophobicContact SD-CE1 4.2Å; M204-I375 HydrophobicContact CE-CD1 4.3Å; M204-I375 HydrophobicContact SD-CD1 4.39Å; M204-Q636 HydrophobicContact CB-CG 4.21Å; M204-Q636 VanDerWaalsContact CB-NE2 3.26Å; M204-Q636 HydrophobicContact CG-CG 4.45Å; M204-Q636 VanDerWaalsContact SD-CD 3.52Å; M204-Q636 HydrophobicContact SD-CG 3.42Å; M204-Q636 WeakPolarHBondContact SD-CG 3.43Å
205P95Very high93.6Very high11 Ų1141.3 Ų41.37%0.07123%0.226CC..SBendcis-74.1168.18.532.6-36.2000113.2G207 L367 M639 W640P205-G207 PolarHBondContact O-N 2.95Å; P205-L367 VanDerWaalsContact CD-O 3.24Å; P205-L367 WeakPolarHBondContact CD-O 3.45Å; P205-M639 HydrophobicContact CB-CG 4.28Å; P205-M639 HydrophobicContact CB-SD 3.64Å; P205-M639 HydrophobicContact CG-SD 3.64Å; P205-W640 HydrophobicContact CB-CH2 3.96Å; P205-W640 HydrophobicContact CB-CZ2 4.49Å; P205-W640 HydrophobicContact CG-CH2 4.06Å; P205-W640 HydrophobicContact CG-CZ2 4.14Å
206R95.3Very high94.2Very high2 Ų235.3 Ų35.31%0.00820%0.197CC..SBendtrans-94.963.9-172.5-55.8-178-171.4-93.4-0.4112.1E202 E212 R213 Q214 T215 N637E202-R206 IonicContact OE1-CZ 2.75Å; E202-R206 IonicContact OE1-NH1 2.76Å; E202-R206 IonicContact OE1-NH2 2.99Å; E202-R206 PolarHBondContact OE1-NH2 2.91Å; E202-R206 IonicContact OE2-CZ 3.16Å; E202-R206 VanDerWaalsContact OE2-CZ 3.31Å; E202-R206 IonicContact OE2-NH1 3.28Å; E202-R206 PolarHBondContact OE2-NH1 2.92Å; E202-R206 IonicContact OE2-NH2 2.96Å; E202-R206 PolarHBondContact OE2-NH2 2.98Å; R206-E212 CarbonylContact O-C 3.57Å; R206-E212 VanDerWaalsContact O-C 3.29Å; R206-E212 VanDerWaalsContact O-O 3.13Å; R206-R213 HydrophobicContact CB-CG 4.34Å; R206-R213 CarbonylContact O-C 3.29Å; R206-R213 VanDerWaalsContact O-CA 3.22Å; R206-R213 WeakPolarHBondContact O-CA 3.34Å; R206-R213 PolarHBondContact O-N 2.73Å; R206-Q214 CarbonylContact C-O 3.42Å; R206-Q214 WeakPolarHBondContact CA-O 3.18Å; R206-Q214 PolarHBondContact O-N 3.21Å; R206-T215 WeakPolarHBondContact CD-OG1 3.25Å; R206-T215 WeakPolarHBondContact CG-OG1 3.3Å; R206-T215 PolarHBondContact NH1-OG1 3.46Å; R206-N637 VanDerWaalsContact CD-OD1 3.26Å; R206-N637 WeakPolarHBondContact CD-OD1 3.48Å; R206-N637 PolarHBondContact NE-OD1 3.32Å
207G94.6Very high94.7Very high9 Ų930.6 Ų30.69%0.09318%0.176CC..SBendtrans137.6-164.2-178.500000110.9P205 E212 Q214 W640P205-G207 PolarHBondContact O-N 2.95Å; G207-E212 WeakPolarHBondContact CA-OE2 3.33Å; G207-Q214 PolarHBondContact N-O 2.99Å; G207-Q214 VanDerWaalsContact N-O 3.12Å; G207-W640 VanDerWaalsContact O-CH2 3.23Å; G207-W640 WeakPolarHBondContact O-CH2 3.41Å; G207-W640 WeakPolarHBondContact O-CZ2 3.44Å
208V94.6Very high95.1Very high92 Ų9227.2 Ų27.256%0.55816%0.156SC*.SBendtrans-1282.6-179.8-62.60000113.3E212 L367 W640V208-E212 PolarHBondContact N-OE2 3.43Å; V208-L367 HydrophobicContact CG1-CD1 3.86Å; V208-W640 PolarHBondContact O-NE1 2.95Å
209K94.8Very high95.2Very high125 Ų12526.8 Ų26.854%0.54315%0.153SC..SBendtrans-155.9162.9175.363.9-176.1179.1-171.50112G211 E212 W640K209-G211 PolarHBondContact O-N 3.29Å; K209-E212 WeakPolarHBondContact CE-OE1 3.22Å; K209-E212 HydrophobicContact CG-CG 3.75Å; K209-E212 IonicContact NZ-OE1 2.68Å; K209-E212 PolarHBondContact O-N 2.67Å; K209-W640 VanDerWaalsContact C-CD2 3.46Å; K209-W640 VanDerWaalsContact C-CZ3 3.42Å; K209-W640 VanDerWaalsContact CA-CD2 3.41Å; K209-W640 VanDerWaalsContact O-CE3 3.3Å; K209-W640 WeakPolarHBondContact O-CZ3 3.43Å
210S94.5Very high95.3Very high53 Ų5324.8 Ų24.837%0.37114%0.142SC..THydrogen-bonded Turntrans-50.9135.8178.1-171.50000112.1E212 N638 T641S210-E212 VanDerWaalsContact C-N 3.33Å; S210-E212 PolarHBondContact O-N 2.83Å; S210-N638 PolarHBondContact OG-OD1 2.96Å; S210-T641 WeakPolarHBondContact CB-OG1 3.48Å; S210-T641 PolarHBondContact OG-OG1 2.92Å; S210-T641 VanDerWaalsContact OG-OG1 3.1Å
211G93.3Very high95.4Very high27 Ų2725.4 Ų25.428%0.27814%0.138SC..THydrogen-bonded Turntrans85.8-1617900000116N158 K209N158-G211 PolarHBondContact ND2-O 3.15Å; K209-G211 PolarHBondContact O-N 3.29Å
212E95.8Very high95.3Very high28 Ų2828.9 Ų28.913%0.13116%0.157CC..  trans-71.6152.9175.4-69.5-171.8154.500112.3R206 G207 V208 K209 S210R206-E212 CarbonylContact O-C 3.57Å; R206-E212 VanDerWaalsContact O-C 3.29Å; R206-E212 VanDerWaalsContact O-O 3.13Å; G207-E212 WeakPolarHBondContact CA-OE2 3.33Å; V208-E212 PolarHBondContact N-OE2 3.43Å; K209-E212 WeakPolarHBondContact CE-OE1 3.22Å; K209-E212 HydrophobicContact CG-CG 3.75Å; K209-E212 IonicContact NZ-OE1 2.68Å; K209-E212 PolarHBondContact O-N 2.67Å; S210-E212 VanDerWaalsContact C-N 3.33Å; S210-E212 PolarHBondContact O-N 2.83Å
213R96.5Very high95.2Very high1 Ų131 Ų310%0.00417%0.166CC..  trans-141.768.8170.3-151.4-177.3175.279.1-8.5110.7N158 R160 V162 E166 R206 H239 E240N158-R213 PolarHBondContact O-NH1 3.1Å; R160-R213 PolarHBondContact O-NH1 3.07Å; R160-R213 PolarHBondContact O-NH2 3.35Å; V162-R213 VanDerWaalsContact CG2-NH2 3.27Å; E166-R213 IonicContact OE1-CZ 3.89Å; E166-R213 IonicContact OE1-NE 3.23Å; E166-R213 PolarHBondContact OE1-NE 3.37Å; E166-R213 IonicContact OE1-NH2 3.78Å; E166-R213 PolarHBondContact OE1-NH2 3.09Å; E166-R213 VanDerWaalsContact OE1-NH2 3.16Å; E166-R213 IonicContact OE2-CZ 3.48Å; E166-R213 IonicContact OE2-NE 2.78Å; E166-R213 IonicContact OE2-NH2 2.9Å; E166-R213 PolarHBondContact OE2-NH2 2.99Å; R206-R213 HydrophobicContact CB-CG 4.34Å; R206-R213 CarbonylContact O-C 3.29Å; R206-R213 VanDerWaalsContact O-CA 3.22Å; R206-R213 WeakPolarHBondContact O-CA 3.34Å; R206-R213 PolarHBondContact O-N 2.73Å; R213-H239 PolarHBondContact NE-CE1 3.44Å; R213-H239 PolarHBondContact NE-ND1 3.06Å; R213-H239 PolarHBondContact O-CD2 3.44Å; R213-H239 PolarHBondContact O-N 2.97Å; R213-E240 HydrophobicContact CB-CB 3.99Å; R213-E240 HydrophobicContact CB-CG 4.34Å; R213-E240 PolarHBondContact O-N 3.04Å
214Q96.6Very high95.1Very high47 Ų4734.8 Ų34.822%0.2219%0.192CC..EExtended strand (participates in β ladder)trans-113.2120.1178.1-57.2-177.625.900109.8R206 G207 L236 I237 N238R206-Q214 CarbonylContact C-O 3.42Å; R206-Q214 WeakPolarHBondContact CA-O 3.18Å; R206-Q214 PolarHBondContact O-N 3.21Å; G207-Q214 PolarHBondContact N-O 2.99Å; G207-Q214 VanDerWaalsContact N-O 3.12Å; Q214-L236 HydrophobicContact CB-CD1 3.97Å; Q214-I237 CarbonylContact C-O 3.49Å; Q214-I237 VanDerWaalsContact CA-O 3.22Å; Q214-I237 WeakPolarHBondContact CA-O 3.37Å; Q214-N238 HydrophobicContact CG-CB 4.19Å
215T97.1Very high94.9Very high1 Ų134.9 Ų34.91%0.00620%0.196CC..EExtended strand (participates in β ladder)trans-116.4125.3-172.3-62.30000110.1E202 R206 I217 I237 H239E202-T215 HydrophobicContact CB-CG2 3.63Å; R206-T215 WeakPolarHBondContact CD-OG1 3.25Å; R206-T215 WeakPolarHBondContact CG-OG1 3.3Å; R206-T215 PolarHBondContact NH1-OG1 3.46Å; T215-I217 HydrophobicContact CG2-CG1 3.89Å; T215-I237 PolarHBondContact N-O 3.35Å; T215-I237 WeakPolarHBondContact O-CG1 3.41Å; T215-I237 PolarHBondContact O-N 2.87Å; T215-H239 PolarHBondContact OG1-NE2 3.24Å
216W97.7Very high94.9Very high33 Ų3335.9 Ų35.913%0.12520%0.199CC..EExtended strand (participates in β ladder)trans-77.5130162.8-81104000109.6G203 E234 V235 L236 R251 L253 Y258 P363G203-W216 PolarHBondContact N-O 3.41Å; W216-E234 HydrophobicContact CE3-CB 3.91Å; W216-E234 HydrophobicContact CZ3-CB 4.09Å; W216-V235 CarbonylContact C-O 3.45Å; W216-V235 WeakPolarHBondContact CA-O 3.33Å; W216-L236 HydrophobicContact CD2-CB 3.74Å; W216-L236 HydrophobicContact CD2-CD1 4.12Å; W216-L236 HydrophobicContact CD2-CG 4.4Å; W216-L236 HydrophobicContact CE3-CB 3.92Å; W216-L236 HydrophobicContact CG-CB 4.42Å; W216-L236 HydrophobicContact CG-CD1 3.94Å; W216-L236 HydrophobicContact CH2-CB 3.9Å; W216-L236 HydrophobicContact CZ2-CB 3.72Å; W216-L236 HydrophobicContact CZ2-CD2 3.99Å; W216-L236 HydrophobicContact CZ2-CG 4.36Å; W216-L236 HydrophobicContact CZ3-CB 3.99Å; W216-R251 HydrophobicContact CH2-CB 3.87Å; W216-R251 HydrophobicContact CZ2-CB 4.2Å; W216-L253 HydrophobicContact CZ3-CB 4.35Å; W216-Y258 HydrophobicContact CH2-CD1 4.39Å; W216-Y258 HydrophobicContact CH2-CE1 4.14Å; W216-Y258 HydrophobicContact CZ2-CE1 4.28Å; W216-P363 HydrophobicContact CD2-CB 3.72Å; W216-P363 HydrophobicContact CD2-CG 3.98Å; W216-P363 VanDerWaalsContact CE2-CB 3.42Å; W216-P363 HydrophobicContact CE3-CB 4.13Å; W216-P363 HydrophobicContact CE3-CG 3.85Å; W216-P363 HydrophobicContact CG-CB 4.23Å; W216-P363 HydrophobicContact CH2-CB 4.02Å; W216-P363 HydrophobicContact CH2-CG 3.71Å; W216-P363 HydrophobicContact CZ2-CB 3.59Å; W216-P363 HydrophobicContact CZ2-CG 3.84Å; W216-P363 HydrophobicContact CZ3-CB 4.28Å; W216-P363 HydrophobicContact CZ3-CG 3.71Å
217I97.4Very high95Very high4 Ų437.4 Ų37.42%0.02121%0.206CC..EExtended strand (participates in β ladder)trans-118.5113.2177.3-59.5174.3000107.5I170 I174 F201 E202 T215 F219 E234 V235 I237I170-I217 HydrophobicContact CG2-CD1 3.83Å; I174-I217 HydrophobicContact CD1-CD1 3.32Å; I174-I217 HydrophobicContact CD1-CG2 4.43Å; I174-I217 HydrophobicContact CG1-CD1 4.44Å; F201-I217 CarbonylContact O-C 3.54Å; F201-I217 WeakPolarHBondContact O-CA 3.26Å; E202-I217 HydrophobicContact CB-CG1 4.44Å; T215-I217 HydrophobicContact CG2-CG1 3.89Å; I217-F219 HydrophobicContact CB-CZ 4.4Å; I217-F219 HydrophobicContact CG2-CE1 4.02Å; I217-F219 HydrophobicContact CG2-CE2 4.18Å; I217-F219 HydrophobicContact CG2-CZ 3.76Å; I217-F219 WeakPolarHBondContact O-CE2 3.32Å; I217-E234 CarbonylContact O-C 3.54Å; I217-E234 VanDerWaalsContact O-CA 3.27Å; I217-E234 WeakPolarHBondContact O-CA 3.31Å; I217-V235 PolarHBondContact N-O 3.39Å; I217-V235 PolarHBondContact O-N 2.81Å; I217-I237 HydrophobicContact CD1-CD1 3.67Å; I217-I237 HydrophobicContact CD1-CG1 4.07Å
218S97.1Very high95.1Very high4 Ų437 Ų373%0.02820%0.201CC..EExtended strand (participates in β ladder)trans-87.5142.2173.3-58.80000109.4G200 F201 E234G200-S218 CarbonylContact C-O 3.57Å; G200-S218 WeakPolarHBondContact CA-O 3.38Å; F201-S218 PolarHBondContact N-O 2.72Å; F201-S218 PolarHBondContact O-N 2.81Å; S218-E234 WeakPolarHBondContact OG-CG 3.18Å; S218-E234 PolarHBondContact OG-OE1 3.26Å
219F97.3Very high95.2Very high4 Ų433 Ų332%0.01818%0.176CC..EExtended strand (participates in β ladder)trans-107.1147.9-177.9-66.5-80.4000112I174 F179 L198 N199 I217 V231 L233 V235I174-F219 HydrophobicContact CD1-CZ 4.42Å; I174-F219 HydrophobicContact CG2-CE1 4.13Å; I174-F219 HydrophobicContact CG2-CZ 3.7Å; F179-F219 HydrophobicContact CE2-CD1 4.09Å; F179-F219 AromaticContact CE2-CE1 3.52Å; F179-F219 HydrophobicContact CE2-CE1 3.52Å; F179-F219 AromaticContact CE2-CZ 3.93Å; F179-F219 HydrophobicContact CE2-CZ 3.93Å; F179-F219 AromaticContact CZ-CD1 3.6Å; F179-F219 HydrophobicContact CZ-CD1 3.6Å; F179-F219 HydrophobicContact CZ-CD2 4.47Å; F179-F219 AromaticContact CZ-CE1 3.48Å; F179-F219 HydrophobicContact CZ-CE1 3.48Å; F179-F219 VanDerWaalsContact CZ-CE1 3.48Å; F179-F219 HydrophobicContact CZ-CE2 4.39Å; F179-F219 HydrophobicContact CZ-CG 4.1Å; F179-F219 AromaticContact CZ-CZ 3.91Å; F179-F219 HydrophobicContact CZ-CZ 3.91Å; L198-F219 HydrophobicContact CB-CB 4.17Å; L198-F219 HydrophobicContact CB-CD1 4.22Å; L198-F219 HydrophobicContact CD1-CB 3.96Å; N199-F219 CarbonylContact O-C 3.59Å; N199-F219 WeakPolarHBondContact O-CA 3.24Å; I217-F219 HydrophobicContact CB-CZ 4.4Å; I217-F219 HydrophobicContact CG2-CE1 4.02Å; I217-F219 HydrophobicContact CG2-CE2 4.18Å; I217-F219 HydrophobicContact CG2-CZ 3.76Å; I217-F219 WeakPolarHBondContact O-CE2 3.32Å; F219-V231 HydrophobicContact CB-CG2 3.52Å; F219-V231 WeakPolarHBondContact O-CG2 3.47Å; F219-V231 PolarHBondContact O-N 2.87Å; F219-L233 HydrophobicContact CD2-CB 4.48Å; F219-L233 HydrophobicContact CD2-CD2 4.12Å; F219-L233 HydrophobicContact CD2-CG 4.04Å; F219-L233 WeakPolarHBondContact CD2-O 3.49Å; F219-L233 PolarHBondContact N-O 2.99Å; F219-V235 HydrophobicContact CE2-CB 4.1Å; F219-V235 HydrophobicContact CE2-CG2 3.7Å; F219-V235 HydrophobicContact CZ-CG2 4.46Å
220F96.6Very high95.3Very high1 Ų127.5 Ų27.50%0.00415%0.154CC..EExtended strand (participates in β ladder)trans-133.6153.4-176.7-63.7-102000110.1L198 N199 F201 M226 H229 P230 S483L198-F220 CarbonylContact C-O 3.59Å; L198-F220 VanDerWaalsContact CA-O 3.3Å; L198-F220 WeakPolarHBondContact CA-O 3.49Å; L198-F220 WeakPolarHBondContact CB-O 3.34Å; L198-F220 WeakPolarHBondContact CD2-O 3.5Å; N199-F220 PolarHBondContact N-O 2.92Å; N199-F220 PolarHBondContact O-N 3.47Å; F201-F220 HydrophobicContact CB-CD2 3.97Å; F201-F220 HydrophobicContact CB-CE2 3.56Å; F201-F220 HydrophobicContact CB-CZ 4.46Å; F201-F220 HydrophobicContact CD1-CE2 4.41Å; F201-F220 HydrophobicContact CG-CE2 4.39Å; F220-M226 HydrophobicContact CB-CB 4.08Å; F220-M226 HydrophobicContact CB-CG 4.4Å; F220-M226 WeakPolarHBondContact CD1-O 3.3Å; F220-H229 CarbonylContact C-O 3.57Å; F220-H229 VanDerWaalsContact CA-O 3.27Å; F220-H229 WeakPolarHBondContact CA-O 3.28Å; F220-P230 HydrophobicContact CD1-CB 3.86Å; F220-P230 VanDerWaalsContact CD1-N 3.3Å; F220-P230 HydrophobicContact CE1-CB 3.55Å; F220-P230 HydrophobicContact CE1-CG 4.3Å; F220-P230 HydrophobicContact CZ-CB 4.17Å; F220-S483 WeakPolarHBondContact CZ-O 3.39Å
221R94.9Very high95.3Very high37 Ų3725.2 Ų25.214%0.1414%0.137CC..EExtended strand (participates in β ladder)trans-64.6146.3173.1-59.8-176.8179.5-160.61.2110.3F223 H229 V231 K280 V282R221-F223 HydrophobicContact CB-CD2 3.78Å; R221-F223 HydrophobicContact CB-CE2 4.02Å; R221-F223 PolarHBondContact O-N 2.88Å; R221-H229 HydrophobicContact CB-CB 3.92Å; R221-H229 HydrophobicContact CG-CB 4.26Å; R221-H229 PolarHBondContact N-O 3.14Å; R221-V231 HydrophobicContact CG-CG1 3.82Å; R221-K280 PolarHBondContact NH1-O 3.46Å; R221-K280 PolarHBondContact NH2-O 2.94Å; R221-V282 VanDerWaalsContact NH1-CG2 3.33Å
222D92.4Very high95.5Very high96 Ų9624 Ų2451%0.51313%0.125SC..SBendtrans-73.676.5177.3-172.626.6000112.4T197 N199T197-D222 WeakPolarHBondContact O-CB 3.36Å; N199-D222 WeakPolarHBondContact ND2-CA 3.37Å; N199-D222 PolarHBondContact ND2-OD1 3.45Å
223F91.4Very high95.6Very high63 Ų6322.8 Ų22.828%0.27612%0.119SC..SBendtrans-119.7153.5172.8-73.6-54.3000111R221 G225 M226 H229 V282 N284R221-F223 HydrophobicContact CB-CD2 3.78Å; R221-F223 HydrophobicContact CB-CE2 4.02Å; R221-F223 PolarHBondContact O-N 2.88Å; F223-G225 PolarHBondContact O-N 2.87Å; F223-M226 PolarHBondContact O-N 3.18Å; F223-M226 VanDerWaalsContact O-N 3.12Å; F223-H229 HydrophobicContact CD2-CB 4.07Å; F223-H229 AromaticContact CD2-CD2 3.62Å; F223-H229 AromaticContact CD2-CE1 3.72Å; F223-H229 AromaticContact CD2-CG 3.51Å; F223-H229 AromaticContact CD2-ND1 3.56Å; F223-H229 AromaticContact CD2-NE2 3.73Å; F223-H229 AromaticContact CE2-ND1 3.79Å; F223-V282 HydrophobicContact CE2-CG2 4.03Å; F223-V282 HydrophobicContact CZ-CG2 4.5Å; F223-N284 HydrophobicContact CD1-CB 4.12Å; F223-N284 HydrophobicContact CE1-CB 4.4Å; F223-N284 HydrophobicContact CG-CB 4.38Å
224S89.1Confident95.7Very high84 Ų8423 Ų2359%0.58712%0.12SC*.THydrogen-bonded Turntrans-61.6124.3161.9172.70000108.4N284S224-N284 PolarHBondContact O-ND2 3.44Å; S224-N284 PolarHBondContact O-OD1 3.26Å
225G91.5Very high95.8Very high11 Ų1120.8 Ų20.811%0.11311%0.11CC..THydrogen-bonded Turntrans76.345.3-168.600000112.3F223 Y227 I228 A286F223-G225 PolarHBondContact O-N 2.87Å; G225-Y227 PolarHBondContact O-N 3.04Å; G225-I228 PolarHBondContact O-N 3.36Å; G225-A286 WeakPolarHBondContact O-CB 3.32Å
226M94.9Very high95.8Very high31 Ų3121.6 Ų21.615%0.15311%0.114CC..G310 helixtrans-50.4-30.3-175.171.8-175.4-172.700113.4N199 F201 F220 F223 I228 H229N199-M226 HydrophobicContact CB-SD 3.33Å; N199-M226 WeakPolarHBondContact CB-SD 3.46Å; F201-M226 HydrophobicContact CD2-CE 4.48Å; F220-M226 HydrophobicContact CB-CB 4.08Å; F220-M226 HydrophobicContact CB-CG 4.4Å; F220-M226 WeakPolarHBondContact CD1-O 3.3Å; F223-M226 PolarHBondContact O-N 3.18Å; F223-M226 VanDerWaalsContact O-N 3.12Å; M226-I228 PolarHBondContact O-N 2.73Å; M226-H229 PolarHBondContact O-N 2.91Å
227Y96.3Very high95.8Very high35 Ų3520 Ų2014%0.13711%0.108CC..G310 helixtrans-56.7-15.8-177.5-50.9-71.5000115F201 G225 G455 N456 Y480 I481 S483F201-Y227 HydrophobicContact CD2-CD1 4.47Å; F201-Y227 AromaticContact CD2-CE1 3.8Å; F201-Y227 HydrophobicContact CD2-CE1 3.8Å; F201-Y227 AromaticContact CE2-CE1 3.79Å; F201-Y227 HydrophobicContact CE2-CE1 3.79Å; F201-Y227 HydrophobicContact CG-CE1 4.38Å; F201-Y227 HydrophobicContact CZ-CE1 4.35Å; G225-Y227 PolarHBondContact O-N 3.04Å; Y227-G455 PolarHBondContact OH-O 2.73Å; Y227-N456 HydrophobicContact CD1-CB 3.63Å; Y227-N456 HydrophobicContact CD2-CB 3.65Å; Y227-N456 HydrophobicContact CE1-CB 3.68Å; Y227-N456 HydrophobicContact CE2-CB 3.72Å; Y227-N456 HydrophobicContact CG-CB 3.61Å; Y227-Y480 HydrophobicContact CD2-CD2 4.01Å; Y227-Y480 AromaticContact CD2-CG 3.99Å; Y227-Y480 HydrophobicContact CD2-CG 3.99Å; Y227-Y480 HydrophobicContact CE2-CD2 4.45Å; Y227-I481 WeakPolarHBondContact CB-O 3.29Å; Y227-S483 WeakPolarHBondContact O-CB 3.44Å; Y227-S483 PolarHBondContact O-OG 3.29Å
228I97.1Very high95.9Very high0 Ų021.3 Ų21.30%012%0.115CC..G310 helixtrans-1029.4177.6-45.2-56.3000111.7G225 M226 A286 Y480 I481 A498 T501 I678G225-I228 PolarHBondContact O-N 3.36Å; M226-I228 PolarHBondContact O-N 2.73Å; I228-A286 HydrophobicContact CB-CB 3.93Å; I228-A286 HydrophobicContact CG1-CB 3.81Å; I228-Y480 HydrophobicContact CD1-CD1 4.36Å; I228-Y480 HydrophobicContact CG1-CD1 3.93Å; I228-I481 HydrophobicContact CD1-CD1 4.31Å; I228-I481 HydrophobicContact CD1-CG1 3.57Å; I228-A498 HydrophobicContact CG2-CB 4.07Å; I228-T501 HydrophobicContact CG2-CG2 4.3Å; I228-T501 PolarHBondContact O-OG1 2.81Å; I228-I678 HydrophobicContact CD1-CD1 3.72Å; I228-I678 HydrophobicContact CG1-CD1 4.16Å; I228-I678 HydrophobicContact CG2-CD1 3.71Å; I228-I678 HydrophobicContact CG2-CG1 4.5Å; I228-I678 HydrophobicContact CG2-CG2 4.4Å
229H96.7Very high95.9Very high8 Ų821.1 Ų21.14%0.03711%0.114CC..  trans-131.553.1-179.3-58.8-87.6000112.5F220 R221 F223 M226 N284F220-H229 CarbonylContact C-O 3.57Å; F220-H229 VanDerWaalsContact CA-O 3.27Å; F220-H229 WeakPolarHBondContact CA-O 3.28Å; R221-H229 HydrophobicContact CB-CB 3.92Å; R221-H229 HydrophobicContact CG-CB 4.26Å; R221-H229 PolarHBondContact N-O 3.14Å; F223-H229 HydrophobicContact CD2-CB 4.07Å; F223-H229 AromaticContact CD2-CD2 3.62Å; F223-H229 AromaticContact CD2-CE1 3.72Å; F223-H229 AromaticContact CD2-CG 3.51Å; F223-H229 AromaticContact CD2-ND1 3.56Å; F223-H229 AromaticContact CD2-NE2 3.73Å; F223-H229 AromaticContact CE2-ND1 3.79Å; M226-H229 PolarHBondContact O-N 2.91Å; H229-N284 PolarHBondContact NE2-OD1 2.92Å
230P96.8Very high95.8Very high10 Ų1024.5 Ų24.57%0.06513%0.13CC..EExtended strand (participates in β ladder)trans-59.7145.3176.827.4-33.6000109.6F220 S483 S484 F485 T501F220-P230 HydrophobicContact CD1-CB 3.86Å; F220-P230 VanDerWaalsContact CD1-N 3.3Å; F220-P230 HydrophobicContact CE1-CB 3.55Å; F220-P230 HydrophobicContact CE1-CG 4.3Å; F220-P230 HydrophobicContact CZ-CB 4.17Å; P230-S483 WeakPolarHBondContact CD-OG 3.42Å; P230-S483 WeakPolarHBondContact CG-OG 3.46Å; P230-S484 VanDerWaalsContact CG-C 3.46Å; P230-S484 WeakPolarHBondContact CG-O 3.2Å; P230-F485 HydrophobicContact CB-CB 4.25Å; P230-F485 WeakPolarHBondContact O-CD2 3.32Å; P230-T501 HydrophobicContact CG-CG2 4.09Å
231V95.6Very high95.8Very high5 Ų526.4 Ų26.43%0.0314%0.143CC..EExtended strand (participates in β ladder)trans-104.9149.6165.3-55.60000108.3F190 L198 F219 R221 L233F190-V231 HydrophobicContact CD1-CB 3.77Å; F190-V231 HydrophobicContact CD1-CG1 3.91Å; F190-V231 HydrophobicContact CD1-CG2 4.31Å; F190-V231 HydrophobicContact CE1-CB 3.68Å; F190-V231 HydrophobicContact CE1-CG1 4.33Å; F190-V231 HydrophobicContact CE1-CG2 4.17Å; F190-V231 HydrophobicContact CG-CB 4.45Å; F190-V231 HydrophobicContact CG-CG1 4.44Å; F190-V231 HydrophobicContact CZ-CB 4.26Å; F190-V231 HydrophobicContact CZ-CG2 4.28Å; L198-V231 HydrophobicContact CD1-CG2 3.77Å; L198-V231 HydrophobicContact CD2-CG1 4.02Å; F219-V231 HydrophobicContact CB-CG2 3.52Å; F219-V231 WeakPolarHBondContact O-CG2 3.47Å; F219-V231 PolarHBondContact O-N 2.87Å; R221-V231 HydrophobicContact CG-CG1 3.82Å; V231-L233 HydrophobicContact CG2-CB 4.1Å; V231-L233 PolarHBondContact O-N 3.31Å
232G96.3Very high95.9Very high2 Ų226.2 Ų26.22%0.02115%0.146CC..EExtended strand (participates in β ladder)trans-72.638178.900000113.8Y254 N255 F485G232-Y254 CarbonylContact O-C 3.47Å; G232-Y254 VanDerWaalsContact O-CA 3.22Å; G232-Y254 WeakPolarHBondContact O-CA 3.39Å; G232-N255 PolarHBondContact O-N 2.74Å; G232-F485 VanDerWaalsContact CA-CD1 3.48Å; G232-F485 VanDerWaalsContact CA-CG 3.41Å; G232-F485 VanDerWaalsContact N-CG 3.33Å
233L98Very high96Very high1 Ų125.2 Ų25.21%0.00514%0.141CC..EExtended strand (participates in β ladder)trans-122.9126.6173.8178.367.9000109.1F179 V186 F190 F219 V231 L253 Y254F179-L233 HydrophobicContact CE1-CD2 4.31Å; V186-L233 HydrophobicContact CG1-CD2 4.42Å; F190-L233 HydrophobicContact CE2-CB 3.9Å; F190-L233 HydrophobicContact CE2-CD2 4.05Å; F190-L233 HydrophobicContact CZ-CB 3.84Å; F219-L233 HydrophobicContact CD2-CB 4.48Å; F219-L233 HydrophobicContact CD2-CD2 4.12Å; F219-L233 HydrophobicContact CD2-CG 4.04Å; F219-L233 WeakPolarHBondContact CD2-O 3.49Å; F219-L233 PolarHBondContact N-O 2.99Å; V231-L233 HydrophobicContact CG2-CB 4.1Å; V231-L233 PolarHBondContact O-N 3.31Å; L233-L253 VanDerWaalsContact CA-O 3.32Å; L233-L253 WeakPolarHBondContact CA-O 3.34Å; L233-Y254 HydrophobicContact CD1-CD2 4.42Å
234E98.2Very high96.2Very high6 Ų623.5 Ų23.53%0.02814%0.139CC..EExtended strand (participates in β ladder)trans-134.7146.5171.5-47.9-172.1158.600109.7W216 I217 S218 L252 L253 T362 P363 G364W216-E234 HydrophobicContact CE3-CB 3.91Å; W216-E234 HydrophobicContact CZ3-CB 4.09Å; I217-E234 CarbonylContact O-C 3.54Å; I217-E234 VanDerWaalsContact O-CA 3.27Å; I217-E234 WeakPolarHBondContact O-CA 3.31Å; S218-E234 WeakPolarHBondContact OG-CG 3.18Å; S218-E234 PolarHBondContact OG-OE1 3.26Å; E234-L252 CarbonylContact O-C 3.58Å; E234-L252 WeakPolarHBondContact O-CA 3.42Å; E234-L253 HydrophobicContact CB-CB 4.11Å; E234-L253 HydrophobicContact CG-CD2 4.12Å; E234-L253 PolarHBondContact N-O 3.41Å; E234-L253 PolarHBondContact O-N 3.14Å; E234-T362 WeakPolarHBondContact OE1-CB 3.26Å; E234-T362 PolarHBondContact OE1-OG1 2.86Å; E234-P363 WeakPolarHBondContact OE2-CD 3.36Å; E234-P363 WeakPolarHBondContact OE2-CG 3.37Å; E234-G364 WeakPolarHBondContact OE2-CA 3.4Å; E234-G364 PolarHBondContact OE2-N 3.43Å
235V98.3Very high96.5Very high0 Ų024.6 Ų24.60%015%0.146CC..EExtended strand (participates in β ladder)trans-130.6128.8-176.6177.60000110.1V178 W216 I217 F219 I237 V249 L252V178-V235 HydrophobicContact CG1-CG2 4.01Å; V178-V235 HydrophobicContact CG2-CG1 4.08Å; V178-V235 HydrophobicContact CG2-CG2 4.47Å; W216-V235 CarbonylContact C-O 3.45Å; W216-V235 WeakPolarHBondContact CA-O 3.33Å; I217-V235 PolarHBondContact N-O 3.39Å; I217-V235 PolarHBondContact O-N 2.81Å; F219-V235 HydrophobicContact CE2-CB 4.1Å; F219-V235 HydrophobicContact CE2-CG2 3.7Å; F219-V235 HydrophobicContact CZ-CG2 4.46Å; V235-I237 HydrophobicContact CG1-CG2 3.88Å; V235-V249 HydrophobicContact CG1-CG1 3.94Å; V235-L252 HydrophobicContact CG2-CD2 4.12Å; V235-L252 HydrophobicContact CG2-CG 4.28Å
236L98.4Very high96.8Very high18 Ų1829.7 Ų29.79%0.09417%0.17CC..EExtended strand (participates in β ladder)trans-90.9117.9170-176.156.9000109.8Q214 W216 K250 R251Q214-L236 HydrophobicContact CB-CD1 3.97Å; W216-L236 HydrophobicContact CD2-CB 3.74Å; W216-L236 HydrophobicContact CD2-CD1 4.12Å; W216-L236 HydrophobicContact CD2-CG 4.4Å; W216-L236 HydrophobicContact CE3-CB 3.92Å; W216-L236 HydrophobicContact CG-CB 4.42Å; W216-L236 HydrophobicContact CG-CD1 3.94Å; W216-L236 HydrophobicContact CH2-CB 3.9Å; W216-L236 HydrophobicContact CZ2-CB 3.72Å; W216-L236 HydrophobicContact CZ2-CD2 3.99Å; W216-L236 HydrophobicContact CZ2-CG 4.36Å; W216-L236 HydrophobicContact CZ3-CB 3.99Å; L236-K250 HydrophobicContact CB-CB 4.33Å; L236-K250 HydrophobicContact CD2-CB 3.92Å; L236-K250 HydrophobicContact CG-CB 3.95Å; L236-K250 PolarHBondContact O-N 2.99Å; L236-R251 HydrophobicContact CB-CB 4.18Å; L236-R251 HydrophobicContact CD2-CB 4.45Å; L236-R251 PolarHBondContact N-O 3.01Å
237I98.1Very high97Very high1 Ų129.1 Ų29.11%0.00517%0.166CC..EExtended strand (participates in β ladder)trans-108.6142.6173.262.7166.3000110.6I170 F173 I174 Q214 T215 I217 V235I170-I237 HydrophobicContact CB-CD1 4.5Å; I170-I237 HydrophobicContact CD1-CD1 4.49Å; I170-I237 HydrophobicContact CG1-CD1 4.16Å; I170-I237 HydrophobicContact CG2-CD1 3.71Å; F173-I237 HydrophobicContact CD1-CG2 4.28Å; F173-I237 HydrophobicContact CE1-CB 4.41Å; F173-I237 HydrophobicContact CE1-CG2 3.95Å; I174-I237 HydrophobicContact CG1-CG2 4.42Å; Q214-I237 CarbonylContact C-O 3.49Å; Q214-I237 VanDerWaalsContact CA-O 3.22Å; Q214-I237 WeakPolarHBondContact CA-O 3.37Å; T215-I237 PolarHBondContact N-O 3.35Å; T215-I237 WeakPolarHBondContact O-CG1 3.41Å; T215-I237 PolarHBondContact O-N 2.87Å; I217-I237 HydrophobicContact CD1-CD1 3.67Å; I217-I237 HydrophobicContact CD1-CG1 4.07Å; V235-I237 HydrophobicContact CG1-CG2 3.88Å
238N98.1Very high97.1Very high30 Ų3029 Ų2916%0.1617%0.171CC..EExtended strand (participates in β ladder)trans-98.7115.6164.1-178.11.5000109Q214 E240 W247 S248 K250Q214-N238 HydrophobicContact CG-CB 4.19Å; N238-E240 WeakPolarHBondContact OD1-CB 3.39Å; N238-E240 PolarHBondContact OD1-N 3.32Å; N238-W247 WeakPolarHBondContact O-CA 3.4Å; N238-W247 WeakPolarHBondContact O-CB 3.37Å; N238-S248 PolarHBondContact N-O 3.5Å; N238-S248 PolarHBondContact O-N 2.92Å; N238-K250 HydrophobicContact CB-CD 4.38Å; N238-K250 HydrophobicContact CB-CG 3.96Å
239H97.3Very high97.1Very high0 Ų030.7 Ų30.70%018%0.181CC..  trans-125.129.5177.465.4109.5000112.1E166 R213 T215 W247E166-H239 IonicContact OE1-CE1 3.66Å; E166-H239 PolarHBondContact OE1-CE1 2.87Å; E166-H239 IonicContact OE1-ND1 2.77Å; E166-H239 PolarHBondContact OE1-ND1 3.01Å; R213-H239 PolarHBondContact NE-CE1 3.44Å; R213-H239 PolarHBondContact NE-ND1 3.06Å; R213-H239 PolarHBondContact O-CD2 3.44Å; R213-H239 PolarHBondContact O-N 2.97Å; T215-H239 PolarHBondContact OG1-NE2 3.24Å; H239-W247 HydrophobicContact CB-CD2 3.76Å; H239-W247 HydrophobicContact CB-CE3 4.24Å; H239-W247 HydrophobicContact CB-CG 4.1Å; H239-W247 HydrophobicContact CB-CH2 4.39Å; H239-W247 HydrophobicContact CB-CZ2 3.94Å
240E96.6Very high97.2Very high75 Ų7534.6 Ų34.635%0.3520%0.198SC..  trans-62.8-41.5179.2-171-175.9114.600113.4N158 R213 N238 T242N158-E240 WeakPolarHBondContact ND2-CG 3.44Å; N158-E240 PolarHBondContact OD1-O 3.48Å; R213-E240 HydrophobicContact CB-CB 3.99Å; R213-E240 HydrophobicContact CB-CG 4.34Å; R213-E240 PolarHBondContact O-N 3.04Å; N238-E240 WeakPolarHBondContact OD1-CB 3.39Å; N238-E240 PolarHBondContact OD1-N 3.32Å; E240-T242 PolarHBondContact O-N 3.35Å
241S95.9Very high97.2Very high41 Ų4139.9 Ų39.929%0.28722%0.216SC..SBendtrans-66.6135.2177.4-170.70000111N243 W247S241-N243 PolarHBondContact O-N 2.96Å; S241-N243 PolarHBondContact OG-N 3.18Å; S241-N243 VanDerWaalsContact OG-N 3.15Å; S241-W247 PolarHBondContact O-NE1 2.96Å
242T95.9Very high97.3Very high34 Ų3439.6 Ų39.621%0.20922%0.215CC..SBendtrans-66-15.3168.457.40000112.2P84 S85 I157 E240P84-T242 WeakPolarHBondContact O-CB 3.3Å; S85-T242 WeakPolarHBondContact CB-O 3.46Å; S85-T242 PolarHBondContact N-O 2.95Å; I157-T242 HydrophobicContact CG1-CG2 4.27Å; I157-T242 HydrophobicContact CG2-CG2 4.22Å; E240-T242 PolarHBondContact O-N 3.35Å
243N95.7Very high97.4Very high74 Ų7439.8 Ų39.840%0.39622%0.215SC..SBendtrans-90.4105.9169.2-177.1-2.3000110.7S241 S245 L246S241-N243 PolarHBondContact O-N 2.96Å; S241-N243 PolarHBondContact OG-N 3.18Å; S241-N243 VanDerWaalsContact OG-N 3.15Å; N243-S245 PolarHBondContact O-N 2.98Å; N243-S245 WeakPolarHBondContact OD1-CB 3.31Å; N243-S245 PolarHBondContact OD1-N 3.47Å; N243-S245 PolarHBondContact OD1-OG 3.48Å; N243-L246 HydrophobicContact CB-CD1 4.27Å; N243-L246 HydrophobicContact CB-CG 4.4Å; N243-L246 PolarHBondContact O-N 3.11Å
244A95.5Very high97.4Very high28 Ų2839.8 Ų39.823%0.23122%0.215CC..G310 helixtrans-59.5-19.5-179.400000115.1L169 L246 W247L169-A244 HydrophobicContact CD1-CB 4.07Å; A244-L246 PolarHBondContact O-N 3Å; A244-W247 HydrophobicContact CB-CD2 3.92Å; A244-W247 HydrophobicContact CB-CE3 4.1Å; A244-W247 HydrophobicContact CB-CH2 4.08Å; A244-W247 HydrophobicContact CB-CZ2 3.88Å; A244-W247 HydrophobicContact CB-CZ3 4.17Å; A244-W247 WeakPolarHBondContact O-CB 3.33Å; A244-W247 PolarHBondContact O-N 3.44Å
245S95.9Very high97.3Very high107 Ų10741.2 Ų41.275%0.74822%0.223SC*.G310 helixtrans-71.4-14.2176.9-380000113.1N243N243-S245 PolarHBondContact O-N 2.98Å; N243-S245 WeakPolarHBondContact OD1-CB 3.31Å; N243-S245 PolarHBondContact OD1-N 3.47Å; N243-S245 PolarHBondContact OD1-OG 3.48Å
246L97.2Very high97.2Very high118 Ų11843 Ų4362%0.61824%0.241SC*.G310 helixtrans-98.13.8178.1-61.3178.8000112.6N243 A244N243-L246 HydrophobicContact CB-CD1 4.27Å; N243-L246 HydrophobicContact CB-CG 4.4Å; N243-L246 PolarHBondContact O-N 3.11Å; A244-L246 PolarHBondContact O-N 3Å
247W98.2Very high97.1Very high18 Ų1845 Ų457%0.06825%0.25CC..  trans-70.5151.3177.8-64.6-2.3000111P84 E166 L169 I170 F173 N238 H239 S241 A244P84-W247 HydrophobicContact CG-CZ2 4.26Å; E166-W247 HydrophobicContact CG-CH2 4.17Å; E166-W247 HydrophobicContact CG-CZ2 4.46Å; L169-W247 HydrophobicContact CB-CH2 3.65Å; L169-W247 HydrophobicContact CB-CZ3 3.67Å; L169-W247 HydrophobicContact CD1-CH2 4.41Å; I170-W247 HydrophobicContact CB-CZ3 4.42Å; I170-W247 HydrophobicContact CG1-CH2 3.88Å; I170-W247 HydrophobicContact CG1-CZ3 3.68Å; F173-W247 HydrophobicContact CB-CE3 4.15Å; F173-W247 HydrophobicContact CD2-CB 4.06Å; F173-W247 HydrophobicContact CE2-CB 3.8Å; F173-W247 WeakPolarHBondContact CE2-O 3.42Å; F173-W247 HydrophobicContact CG-CE3 4.21Å; F173-W247 HydrophobicContact CZ-CB 4.09Å; N238-W247 WeakPolarHBondContact O-CA 3.4Å; N238-W247 WeakPolarHBondContact O-CB 3.37Å; H239-W247 HydrophobicContact CB-CD2 3.76Å; H239-W247 HydrophobicContact CB-CE3 4.24Å; H239-W247 HydrophobicContact CB-CG 4.1Å; H239-W247 HydrophobicContact CB-CH2 4.39Å; H239-W247 HydrophobicContact CB-CZ2 3.94Å; S241-W247 PolarHBondContact O-NE1 2.96Å; A244-W247 HydrophobicContact CB-CD2 3.92Å; A244-W247 HydrophobicContact CB-CE3 4.1Å; A244-W247 HydrophobicContact CB-CH2 4.08Å; A244-W247 HydrophobicContact CB-CZ2 3.88Å; A244-W247 HydrophobicContact CB-CZ3 4.17Å; A244-W247 WeakPolarHBondContact O-CB 3.33Å; A244-W247 PolarHBondContact O-N 3.44Å
248S98.2Very high97Very high34 Ų3450.5 Ų50.524%0.23827%0.272CS..EExtended strand (participates in β ladder)trans-146.1143.6-175.6680000111.5N238 K250N238-S248 PolarHBondContact N-O 3.5Å; N238-S248 PolarHBondContact O-N 2.92Å; S248-K250 VanDerWaalsContact OG-CE 3.25Å; S248-K250 WeakPolarHBondContact OG-CE 3.42Å; S248-K250 PolarHBondContact OG-NZ 3.34Å
249V98.4Very high97Very high34 Ų3449.2 Ų49.221%0.20626%0.264CS..EExtended strand (participates in β ladder)trans-74.1128.3163.4-179.30000108.1F173 E177 V178 V235 L252 V262F173-V249 HydrophobicContact CE1-CG2 3.9Å; F173-V249 HydrophobicContact CZ-CG2 4.13Å; E177-V249 HydrophobicContact CB-CG2 4.25Å; V178-V249 HydrophobicContact CG2-CG2 3.67Å; V235-V249 HydrophobicContact CG1-CG1 3.94Å; V249-L252 HydrophobicContact CG1-CD1 3.84Å; V249-L252 HydrophobicContact CG1-CG 4.36Å; V249-V262 HydrophobicContact CG1-CG2 4.34Å
250K97.8Very high97Very high90 Ų9054.5 Ų54.539%0.39129%0.293SS..EExtended strand (participates in β ladder)trans-100-42.8-178.3-68.4-56.2-166.5-168.90112.9L236 N238 S248L236-K250 HydrophobicContact CB-CB 4.33Å; L236-K250 HydrophobicContact CD2-CB 3.92Å; L236-K250 HydrophobicContact CG-CB 3.95Å; L236-K250 PolarHBondContact O-N 2.99Å; N238-K250 HydrophobicContact CB-CD 4.38Å; N238-K250 HydrophobicContact CB-CG 3.96Å; S248-K250 VanDerWaalsContact OG-CE 3.25Å; S248-K250 WeakPolarHBondContact OG-CE 3.42Å; S248-K250 PolarHBondContact OG-NZ 3.34Å
251R97.9Very high97.1Very high121 Ų12152.8 Ų52.846%0.45729%0.289SS..EExtended strand (participates in β ladder)trans-155.4159.5-177.6-72.2-164.5166.4177.7-3.9110.8W216 L236 F259 D260W216-R251 HydrophobicContact CH2-CB 3.87Å; W216-R251 HydrophobicContact CZ2-CB 4.2Å; L236-R251 HydrophobicContact CB-CB 4.18Å; L236-R251 HydrophobicContact CD2-CB 4.45Å; L236-R251 PolarHBondContact N-O 3.01Å; R251-F259 WeakPolarHBondContact CA-O 3.39Å; R251-D260 IonicContact NE-OD1 3.84Å; R251-D260 IonicContact NH2-OD1 3.88Å
252L98.2Very high97.2Very high0 Ų051 Ų510%028%0.277CS..EExtended strand (participates in β ladder)trans-128.3150.6169.7-59.388.5000109.6V178 L182 E234 V235 V249 Y258 F259 S261 V262 L265V178-L252 HydrophobicContact CG1-CD2 4.3Å; L182-L252 HydrophobicContact CD1-CD2 4.03Å; E234-L252 CarbonylContact O-C 3.58Å; E234-L252 WeakPolarHBondContact O-CA 3.42Å; V235-L252 HydrophobicContact CG2-CD2 4.12Å; V235-L252 HydrophobicContact CG2-CG 4.28Å; V249-L252 HydrophobicContact CG1-CD1 3.84Å; V249-L252 HydrophobicContact CG1-CG 4.36Å; L252-Y258 CarbonylContact O-C 3.59Å; L252-Y258 WeakPolarHBondContact O-CA 3.26Å; L252-F259 HydrophobicContact CB-CB 4.39Å; L252-F259 PolarHBondContact N-O 2.92Å; L252-F259 PolarHBondContact O-N 2.92Å; L252-S261 VanDerWaalsContact CD1-C 3.45Å; L252-V262 HydrophobicContact CD1-CG2 4.02Å; L252-V262 HydrophobicContact CD2-CG2 4.09Å; L252-L265 HydrophobicContact CD2-CD2 4.17Å
253L97.7Very high97.2Very high6 Ų654.2 Ų54.23%0.03129%0.289CS..EExtended strand (participates in β ladder)trans-112.8128.8162.3-174.390.7000107.8W216 L233 E234 Q257 Y258 T362 P363W216-L253 HydrophobicContact CZ3-CB 4.35Å; L233-L253 VanDerWaalsContact CA-O 3.32Å; L233-L253 WeakPolarHBondContact CA-O 3.34Å; E234-L253 HydrophobicContact CB-CB 4.11Å; E234-L253 HydrophobicContact CG-CD2 4.12Å; E234-L253 PolarHBondContact N-O 3.41Å; E234-L253 PolarHBondContact O-N 3.14Å; L253-Q257 CarbonylContact C-O 3.54Å; L253-Q257 VanDerWaalsContact CA-O 3.32Å; L253-Q257 WeakPolarHBondContact CA-O 3.22Å; L253-Y258 HydrophobicContact CD1-CD1 4.06Å; L253-Y258 HydrophobicContact CD1-CD2 4.05Å; L253-Y258 HydrophobicContact CD1-CE1 3.9Å; L253-Y258 HydrophobicContact CD1-CE2 3.87Å; L253-Y258 HydrophobicContact CD1-CG 4.14Å; L253-T362 HydrophobicContact CD2-CG2 4.5Å; L253-P363 HydrophobicContact CB-CG 4.09Å; L253-P363 HydrophobicContact CD1-CG 4.32Å; L253-P363 HydrophobicContact CD2-CG 4.26Å; L253-P363 HydrophobicContact CG-CG 4.44Å
254Y97.9Very high97.3Very high1 Ų152.7 Ų52.70%0.00428%0.281CS..EExtended strand (participates in β ladder)trans-131.4120.6168.2177.3-89.1000110.4I185 S189 F190 G232 L233 G256 Q257 L265 Y269 V274 I277I185-Y254 HydrophobicContact CG2-CE2 4.01Å; S189-Y254 PolarHBondContact OG-OH 3.31Å; F190-Y254 HydrophobicContact CE2-CE2 4.19Å; F190-Y254 HydrophobicContact CZ-CD2 4.09Å; F190-Y254 AromaticContact CZ-CE2 3.65Å; F190-Y254 HydrophobicContact CZ-CE2 3.65Å; G232-Y254 CarbonylContact O-C 3.47Å; G232-Y254 VanDerWaalsContact O-CA 3.22Å; G232-Y254 WeakPolarHBondContact O-CA 3.39Å; L233-Y254 HydrophobicContact CD1-CD2 4.42Å; Y254-G256 VanDerWaalsContact C-N 3.3Å; Y254-G256 PolarHBondContact O-N 2.66Å; Y254-Q257 PolarHBondContact N-O 2.86Å; Y254-Q257 WeakPolarHBondContact O-CB 3.4Å; Y254-Q257 PolarHBondContact O-N 2.84Å; Y254-L265 HydrophobicContact CD1-CD1 4.33Å; Y254-L265 HydrophobicContact CG-CD1 4.21Å; Y254-Y269 HydrophobicContact CE1-CE2 4.41Å; Y254-V274 HydrophobicContact CD1-CG1 3.46Å; Y254-V274 VanDerWaalsContact CD1-CG1 3.46Å; Y254-V274 HydrophobicContact CE1-CG1 3.54Å; Y254-I277 HydrophobicContact CE2-CD1 4.02Å; Y254-I277 HydrophobicContact CE2-CG1 4.43Å; Y254-I277 PolarHBondContact OH-N 2.87Å
255N96.2Very high97.5Very high36 Ų3651.3 Ų51.319%0.19327%0.27CS..THydrogen-bonded Turntrans49.545.7179.7-160.922.7000113.8G232 Q257 T275 I277G232-N255 PolarHBondContact O-N 2.74Å; N255-Q257 VanDerWaalsContact C-N 3.27Å; N255-Q257 PolarHBondContact O-N 3.12Å; N255-T275 WeakPolarHBondContact ND2-CG2 3.38Å; N255-T275 PolarHBondContact ND2-O 2.54Å; N255-I277 HydrophobicContact CB-CD1 3.82Å; N255-I277 HydrophobicContact CB-CG1 3.79Å
256G95.2Very high97.6Very high36 Ų3648.6 Ų48.637%0.37125%0.246SC..THydrogen-bonded Turntrans79.6-0.7-179.500000115.4Y254Y254-G256 VanDerWaalsContact C-N 3.3Å; Y254-G256 PolarHBondContact O-N 2.66Å
257Q96.3Very high97.6Very high61 Ų6150.4 Ų50.429%0.28525%0.249SC..EExtended strand (participates in β ladder)trans-105.4139.3177.7-59.4-178.5-2.500110.9L253 Y254 N255 F259L253-Q257 CarbonylContact C-O 3.54Å; L253-Q257 VanDerWaalsContact CA-O 3.32Å; L253-Q257 WeakPolarHBondContact CA-O 3.22Å; Y254-Q257 PolarHBondContact N-O 2.86Å; Y254-Q257 WeakPolarHBondContact O-CB 3.4Å; Y254-Q257 PolarHBondContact O-N 2.84Å; N255-Q257 VanDerWaalsContact C-N 3.27Å; N255-Q257 PolarHBondContact O-N 3.12Å; Q257-F259 HydrophobicContact CB-CE2 3.77Å; Q257-F259 HydrophobicContact CB-CZ 3.87Å; Q257-F259 WeakPolarHBondContact O-CD2 3.16Å; Q257-F259 WeakPolarHBondContact O-CE2 3.15Å
258Y97.3Very high97.6Very high117 Ų11752.3 Ų52.346%0.45926%0.259SS..EExtended strand (participates in β ladder)trans-91.9146.1177.9-72.6-86.5000111.7W216 L252 L253 P363W216-Y258 HydrophobicContact CH2-CD1 4.39Å; W216-Y258 HydrophobicContact CH2-CE1 4.14Å; W216-Y258 HydrophobicContact CZ2-CE1 4.28Å; L252-Y258 CarbonylContact O-C 3.59Å; L252-Y258 WeakPolarHBondContact O-CA 3.26Å; L253-Y258 HydrophobicContact CD1-CD1 4.06Å; L253-Y258 HydrophobicContact CD1-CD2 4.05Å; L253-Y258 HydrophobicContact CD1-CE1 3.9Å; L253-Y258 HydrophobicContact CD1-CE2 3.87Å; L253-Y258 HydrophobicContact CD1-CG 4.14Å; Y258-P363 HydrophobicContact CE1-CB 4.16Å; Y258-P363 HydrophobicContact CE1-CG 3.82Å
259F98.2Very high97.5Very high2 Ų250.9 Ų50.91%0.00925%0.248CC..EExtended strand (participates in β ladder)trans-134.3140.2177.2-57.4-88.6000110R251 L252 Q257 L265 Q268 V274R251-F259 WeakPolarHBondContact CA-O 3.39Å; L252-F259 HydrophobicContact CB-CB 4.39Å; L252-F259 PolarHBondContact N-O 2.92Å; L252-F259 PolarHBondContact O-N 2.92Å; Q257-F259 HydrophobicContact CB-CE2 3.77Å; Q257-F259 HydrophobicContact CB-CZ 3.87Å; Q257-F259 WeakPolarHBondContact O-CD2 3.16Å; Q257-F259 WeakPolarHBondContact O-CE2 3.15Å; F259-L265 HydrophobicContact CB-CB 4.11Å; F259-L265 HydrophobicContact CD1-CB 3.93Å; F259-L265 HydrophobicContact CD1-CD1 4.05Å; F259-L265 HydrophobicContact CD2-CB 4.31Å; F259-L265 HydrophobicContact CD2-CD1 3.88Å; F259-L265 HydrophobicContact CD2-CG 4.5Å; F259-L265 HydrophobicContact CE1-CB 4.49Å; F259-L265 HydrophobicContact CE1-CD1 3.81Å; F259-L265 HydrophobicContact CE2-CD1 3.66Å; F259-L265 HydrophobicContact CG-CB 3.82Å; F259-L265 HydrophobicContact CG-CD1 4.09Å; F259-L265 HydrophobicContact CG-CG 4.46Å; F259-L265 HydrophobicContact CZ-CD1 3.61Å; F259-Q268 HydrophobicContact CE1-CB 4.08Å; F259-Q268 HydrophobicContact CE1-CG 4.45Å; F259-V274 HydrophobicContact CE1-CG2 3.78Å; F259-V274 HydrophobicContact CZ-CG1 4.13Å; F259-V274 HydrophobicContact CZ-CG2 3.7Å
260D97.1Very high97.4Very high112 Ų11253.6 Ų53.660%0.59926%0.261SS*.SBendtrans-79.7-23.6-176.9-74.1-38.1000112.6R251 D264R251-D260 IonicContact NE-OD1 3.84Å; R251-D260 IonicContact NH2-OD1 3.88Å; D260-D264 PolarHBondContact N-OD2 3.07Å
261S97.6Very high97.3Very high38 Ų3852.7 Ų52.727%0.26627%0.271SS..SBendtrans-152.4170.6174.291.40000112.7L252 E263 D264 L265L252-S261 VanDerWaalsContact CD1-C 3.45Å; S261-E263 VanDerWaalsContact C-N 3.29Å; S261-E263 WeakPolarHBondContact CB-OE2 3.47Å; S261-E263 PolarHBondContact O-N 3.02Å; S261-E263 PolarHBondContact OG-N 2.86Å; S261-E263 PolarHBondContact OG-OE2 3.18Å; S261-D264 PolarHBondContact O-N 3.2Å; S261-D264 PolarHBondContact OG-N 3.5Å; S261-L265 PolarHBondContact O-N 3.01Å
262V97.9Very high97.1Very high5 Ų549.7 Ų49.73%0.0328%0.277CS..Hα-helixtrans-61-41.7174.4173.20000110.7V178 K181 L182 V249 L252 L265 I266V178-V262 HydrophobicContact CG2-CG2 4.36Å; K181-V262 HydrophobicContact CB-CG1 3.62Å; K181-V262 HydrophobicContact CD-CG1 4.07Å; K181-V262 HydrophobicContact CG-CG1 4.5Å; L182-V262 HydrophobicContact CD2-CG1 3.71Å; L182-V262 HydrophobicContact CG-CG1 3.91Å; V249-V262 HydrophobicContact CG1-CG2 4.34Å; L252-V262 HydrophobicContact CD1-CG2 4.02Å; L252-V262 HydrophobicContact CD2-CG2 4.09Å; V262-L265 PolarHBondContact O-N 2.83Å; V262-I266 HydrophobicContact CG1-CD1 4.08Å; V262-I266 VanDerWaalsContact O-CG1 3.32Å; V262-I266 WeakPolarHBondContact O-CG1 3.32Å; V262-I266 PolarHBondContact O-N 2.83Å; V262-I266 VanDerWaalsContact O-N 3.07Å
263E97.9Very high96.9Very high101 Ų10153.9 Ų53.947%0.47230%0.303SS..Hα-helixtrans-67.5-35.4179-60.571.6-156.500112.1K181 S261 I266 K267K181-E263 IonicContact NZ-OE1 3.88Å; S261-E263 VanDerWaalsContact C-N 3.29Å; S261-E263 WeakPolarHBondContact CB-OE2 3.47Å; S261-E263 PolarHBondContact O-N 3.02Å; S261-E263 PolarHBondContact OG-N 2.86Å; S261-E263 PolarHBondContact OG-OE2 3.18Å; E263-I266 PolarHBondContact O-N 3.05Å; E263-K267 WeakPolarHBondContact O-CB 3.46Å; E263-K267 PolarHBondContact O-N 2.74Å
264D97.8Very high96.8Very high41 Ų4154 Ų5422%0.21930%0.304CS..Hα-helixtrans-64-46.9174.6-179.845.9000111.5D260 S261 I266 K267 Q268D260-D264 PolarHBondContact N-OD2 3.07Å; S261-D264 PolarHBondContact O-N 3.2Å; S261-D264 PolarHBondContact OG-N 3.5Å; D264-I266 VanDerWaalsContact C-N 3.33Å; D264-I266 PolarHBondContact O-N 3.14Å; D264-K267 PolarHBondContact O-N 2.92Å; D264-Q268 VanDerWaalsContact CG-NE2 3.27Å; D264-Q268 WeakPolarHBondContact O-CB 3.47Å; D264-Q268 WeakPolarHBondContact O-CG 3.43Å; D264-Q268 PolarHBondContact O-N 3.01Å; D264-Q268 PolarHBondContact OD1-NE2 3.29Å; D264-Q268 PolarHBondContact OD2-NE2 2.95Å
265L98.3Very high96.5Very high0 Ų058 Ų580%033%0.329CS..Hα-helixtrans-57.8-45173.3173.857.2000111.6L182 I185 L252 Y254 F259 S261 V262 Q268 Y269L182-L265 HydrophobicContact CD1-CD2 4.07Å; L182-L265 HydrophobicContact CD2-CD2 3.93Å; L182-L265 HydrophobicContact CD2-CG 4.29Å; I185-L265 HydrophobicContact CD1-CD1 4.37Å; I185-L265 HydrophobicContact CD1-CD2 4.44Å; I185-L265 HydrophobicContact CD1-CG 3.89Å; L252-L265 HydrophobicContact CD2-CD2 4.17Å; Y254-L265 HydrophobicContact CD1-CD1 4.33Å; Y254-L265 HydrophobicContact CG-CD1 4.21Å; F259-L265 HydrophobicContact CB-CB 4.11Å; F259-L265 HydrophobicContact CD1-CB 3.93Å; F259-L265 HydrophobicContact CD1-CD1 4.05Å; F259-L265 HydrophobicContact CD2-CB 4.31Å; F259-L265 HydrophobicContact CD2-CD1 3.88Å; F259-L265 HydrophobicContact CD2-CG 4.5Å; F259-L265 HydrophobicContact CE1-CB 4.49Å; F259-L265 HydrophobicContact CE1-CD1 3.81Å; F259-L265 HydrophobicContact CE2-CD1 3.66Å; F259-L265 HydrophobicContact CG-CB 3.82Å; F259-L265 HydrophobicContact CG-CD1 4.09Å; F259-L265 HydrophobicContact CG-CG 4.46Å; F259-L265 HydrophobicContact CZ-CD1 3.61Å; S261-L265 PolarHBondContact O-N 3.01Å; V262-L265 PolarHBondContact O-N 2.83Å; L265-Q268 PolarHBondContact O-N 2.75Å; L265-Y269 WeakPolarHBondContact O-CB 3.33Å; L265-Y269 PolarHBondContact O-N 2.72Å
266I98.1Very high96.5Very high49 Ų4960.6 Ų60.625%0.25134%0.338SS..Hα-helixtrans-59.2-50.8177.5-68.2165.3000110.8L182 I185 V262 E263 D264 Q268 Y269 D270L182-I266 HydrophobicContact CD2-CD1 4.18Å; L182-I266 HydrophobicContact CD2-CG1 3.78Å; I185-I266 HydrophobicContact CD1-CG1 4.34Å; V262-I266 HydrophobicContact CG1-CD1 4.08Å; V262-I266 VanDerWaalsContact O-CG1 3.32Å; V262-I266 WeakPolarHBondContact O-CG1 3.32Å; V262-I266 PolarHBondContact O-N 2.83Å; V262-I266 VanDerWaalsContact O-N 3.07Å; E263-I266 PolarHBondContact O-N 3.05Å; D264-I266 VanDerWaalsContact C-N 3.33Å; D264-I266 PolarHBondContact O-N 3.14Å; I266-Q268 PolarHBondContact O-N 2.89Å; I266-Y269 PolarHBondContact O-N 3.23Å; I266-D270 WeakPolarHBondContact O-CB 3.32Å; I266-D270 PolarHBondContact O-N 2.98Å
267K97.6Very high96.5Very high156 Ų15659.8 Ų59.868%0.67833%0.325SS*.Hα-helixtrans-58.1-47.4-178.6-179.6-173.8174.3-171.10111.6E263 D264 A271E263-K267 WeakPolarHBondContact O-CB 3.46Å; E263-K267 PolarHBondContact O-N 2.74Å; D264-K267 PolarHBondContact O-N 2.92Å; K267-A271 WeakPolarHBondContact O-CB 3.44Å; K267-A271 PolarHBondContact O-N 3.01Å
268Q97.5Very high96.1Very high59 Ų5961.9 Ų61.928%0.27634%0.342SS..Hα-helixtrans-70.7-36.6-179.3-68.2-168.152.600112.2F259 D264 L265 I266 A271 G272 T273 V274F259-Q268 HydrophobicContact CE1-CB 4.08Å; F259-Q268 HydrophobicContact CE1-CG 4.45Å; D264-Q268 VanDerWaalsContact CG-NE2 3.27Å; D264-Q268 WeakPolarHBondContact O-CB 3.47Å; D264-Q268 WeakPolarHBondContact O-CG 3.43Å; D264-Q268 PolarHBondContact O-N 3.01Å; D264-Q268 PolarHBondContact OD1-NE2 3.29Å; D264-Q268 PolarHBondContact OD2-NE2 2.95Å; L265-Q268 PolarHBondContact O-N 2.75Å; I266-Q268 PolarHBondContact O-N 2.89Å; Q268-A271 PolarHBondContact O-N 2.96Å; Q268-G272 PolarHBondContact O-N 3.19Å; Q268-G272 VanDerWaalsContact O-N 3.17Å; Q268-T273 WeakPolarHBondContact CB-OG1 3.27Å; Q268-T273 PolarHBondContact O-N 3.13Å; Q268-T273 VanDerWaalsContact O-N 3.14Å; Q268-T273 PolarHBondContact O-OG1 2.76Å; Q268-T273 VanDerWaalsContact O-OG1 3.1Å; Q268-V274 HydrophobicContact CB-CG2 3.62Å
269Y97.1Very high95.8Very high3 Ų359.4 Ų59.41%0.01233%0.332CS..Hα-helixtrans-63.8-41.8176-169.8-86.8000112.2I185 E188 Y254 L265 I266 G272 V274 K276I185-Y269 HydrophobicContact CB-CE2 4.44Å; I185-Y269 HydrophobicContact CD1-CD1 4Å; I185-Y269 HydrophobicContact CD1-CD2 3.79Å; I185-Y269 HydrophobicContact CD1-CE2 4.45Å; I185-Y269 HydrophobicContact CD1-CG 3.52Å; I185-Y269 HydrophobicContact CG1-CD1 3.73Å; I185-Y269 HydrophobicContact CG1-CD2 3.95Å; I185-Y269 HydrophobicContact CG1-CE1 3.94Å; I185-Y269 HydrophobicContact CG1-CE2 4.15Å; I185-Y269 HydrophobicContact CG1-CG 3.72Å; I185-Y269 HydrophobicContact CG2-CD2 4.09Å; I185-Y269 HydrophobicContact CG2-CE2 3.84Å; E188-Y269 WeakPolarHBondContact OE2-CE1 3.33Å; E188-Y269 PolarHBondContact OE2-OH 3.03Å; Y254-Y269 HydrophobicContact CE1-CE2 4.41Å; L265-Y269 WeakPolarHBondContact O-CB 3.33Å; L265-Y269 PolarHBondContact O-N 2.72Å; I266-Y269 PolarHBondContact O-N 3.23Å; Y269-G272 PolarHBondContact O-N 2.83Å; Y269-V274 HydrophobicContact CD2-CB 4.45Å; Y269-V274 HydrophobicContact CD2-CG1 4.42Å; Y269-K276 HydrophobicContact CD2-CG 4.31Å; Y269-K276 HydrophobicContact CE1-CD 4.12Å; Y269-K276 VanDerWaalsContact CE1-CE 3.45Å; Y269-K276 HydrophobicContact CE2-CB 4.37Å; Y269-K276 HydrophobicContact CE2-CD 3.97Å; Y269-K276 HydrophobicContact CE2-CG 3.7Å; Y269-K276 VanDerWaalsContact CZ-CE 3.49Å
270D95.9Very high95.4Very high91 Ų9165.2 Ų65.249%0.48736%0.358SS..Hα-helixtrans-73-31.2177.2-74.9-21.4000112.5K184 I266 G272K184-D270 IonicContact NZ-OD1 3.82Å; K184-D270 PolarHBondContact NZ-OD1 2.94Å; I266-D270 WeakPolarHBondContact O-CB 3.32Å; I266-D270 PolarHBondContact O-N 2.98Å; D270-G272 PolarHBondContact O-N 3.28Å
271A96.1Very high95Very high72 Ų7265.1 Ų65.160%0.59536%0.363SS*.THydrogen-bonded Turntrans-71.8-10.4171.800000113.6K267 Q268 T273K267-A271 WeakPolarHBondContact O-CB 3.44Å; K267-A271 PolarHBondContact O-N 3.01Å; Q268-A271 PolarHBondContact O-N 2.96Å; A271-T273 VanDerWaalsContact C-N 3.31Å; A271-T273 HydrophobicContact CB-CG2 4.25Å; A271-T273 PolarHBondContact O-N 3Å
272G93.8Very high94.6Very high57 Ų5764.6 Ų64.659%0.58836%0.358SS*.THydrogen-bonded Turntrans74.317.1-179.700000114.4Q268 Y269 D270Q268-G272 PolarHBondContact O-N 3.19Å; Q268-G272 VanDerWaalsContact O-N 3.17Å; Y269-G272 PolarHBondContact O-N 2.83Å; D270-G272 PolarHBondContact O-N 3.28Å
273T93.8Very high94.2Very high88 Ų8871.1 Ų71.154%0.5439%0.388SS..  trans-86.5-12.1178.958.80000113Q268 A271Q268-T273 WeakPolarHBondContact CB-OG1 3.27Å; Q268-T273 PolarHBondContact O-N 3.13Å; Q268-T273 VanDerWaalsContact O-N 3.14Å; Q268-T273 PolarHBondContact O-OG1 2.76Å; Q268-T273 VanDerWaalsContact O-OG1 3.1Å; A271-T273 VanDerWaalsContact C-N 3.31Å; A271-T273 HydrophobicContact CB-CG2 4.25Å; A271-T273 PolarHBondContact O-N 3Å
274V94.8Very high94Very high8 Ų867.9 Ų67.95%0.04837%0.374CS..SBendtrans-93.8134.5179.3-178.20000110.7Y254 F259 Q268 Y269 K276Y254-V274 HydrophobicContact CD1-CG1 3.46Å; Y254-V274 VanDerWaalsContact CD1-CG1 3.46Å; Y254-V274 HydrophobicContact CE1-CG1 3.54Å; F259-V274 HydrophobicContact CE1-CG2 3.78Å; F259-V274 HydrophobicContact CZ-CG1 4.13Å; F259-V274 HydrophobicContact CZ-CG2 3.7Å; Q268-V274 HydrophobicContact CB-CG2 3.62Å; Y269-V274 HydrophobicContact CD2-CB 4.45Å; Y269-V274 HydrophobicContact CD2-CG1 4.42Å; V274-K276 PolarHBondContact O-N 2.91Å; V274-K276 VanDerWaalsContact O-N 3.09Å
275T93.3Very high93.7Very high85 Ų8569.4 Ų69.452%0.52138%0.377SS..  trans-70.3106.1171.4-54.70000109.5N255N255-T275 WeakPolarHBondContact ND2-CG2 3.38Å; N255-T275 PolarHBondContact ND2-O 2.54Å
276K94.6Very high93.6Very high92 Ų9269.4 Ų69.440%0.438%0.377SS..PPolyproline II helixtrans-73.4131.2-174.8-60.4-170.9172.1-163.90112.1E188 Y269 V274E188-K276 IonicContact OE2-NZ 3.64Å; Y269-K276 HydrophobicContact CD2-CG 4.31Å; Y269-K276 HydrophobicContact CE1-CD 4.12Å; Y269-K276 VanDerWaalsContact CE1-CE 3.45Å; Y269-K276 HydrophobicContact CE2-CB 4.37Å; Y269-K276 HydrophobicContact CE2-CD 3.97Å; Y269-K276 HydrophobicContact CE2-CG 3.7Å; Y269-K276 VanDerWaalsContact CZ-CE 3.49Å; V274-K276 PolarHBondContact O-N 2.91Å; V274-K276 VanDerWaalsContact O-N 3.09Å
277I95.1Very high93.5Very high19 Ų1968.6 Ų68.610%0.09738%0.376CS..PPolyproline II helixtrans-75128.6162.1-60.9169.8000107S189 F190 Y254 N255 F485S189-I277 VanDerWaalsContact CA-O 3.31Å; S189-I277 WeakPolarHBondContact CA-O 3.18Å; S189-I277 WeakPolarHBondContact CB-O 3.19Å; F190-I277 HydrophobicContact CE1-CB 4.38Å; F190-I277 HydrophobicContact CE1-CD1 3.86Å; F190-I277 HydrophobicContact CE1-CG2 4.1Å; F190-I277 HydrophobicContact CZ-CD1 4.15Å; Y254-I277 HydrophobicContact CE2-CD1 4.02Å; Y254-I277 HydrophobicContact CE2-CG1 4.43Å; Y254-I277 PolarHBondContact OH-N 2.87Å; N255-I277 HydrophobicContact CB-CD1 3.82Å; N255-I277 HydrophobicContact CB-CG1 3.79Å; I277-F485 HydrophobicContact CD1-CE1 4.08Å; I277-F485 HydrophobicContact CD1-CZ 4.08Å; I277-F485 HydrophobicContact CG1-CE1 4.48Å; I277-F485 HydrophobicContact CG1-CZ 4.34Å
278V89.4Confident93.3Very high105 Ų10565.8 Ų65.864%0.63637%0.368SS*.PPolyproline II helixtrans-103.1124.5174.2179.10000108.1K280V278-K280 PolarHBondContact O-N 2.91Å
279Y90.1Very high93.2Very high65 Ų6570.9 Ų70.926%0.25539%0.389SS..PPolyproline II helixtrans-60128.2176.5178.4-98.1000111S189 D191 P281S189-Y279 PolarHBondContact O-N 2.96Å; D191-Y279 HydrophobicContact CB-CD1 3.69Å; D191-Y279 HydrophobicContact CB-CD2 3.68Å; D191-Y279 HydrophobicContact CB-CE1 3.79Å; D191-Y279 HydrophobicContact CB-CE2 3.77Å; D191-Y279 HydrophobicContact CB-CG 3.63Å; Y279-P281 HydrophobicContact CE1-CG 4.07Å
280K89.9Confident92.9Very high124 Ų12476 Ų7654%0.53942%0.423SS..  trans-124.7131.5169.7-66.5-178.7-176.81760109.1R221 V278 V282R221-K280 PolarHBondContact NH1-O 3.46Å; R221-K280 PolarHBondContact NH2-O 2.94Å; V278-K280 PolarHBondContact O-N 2.91Å; K280-V282 PolarHBondContact O-N 3.42Å
281P88.6Confident92.7Very high110 Ų11081.3 Ų81.371%0.71444%0.436SS*.  trans-57.7131.1167.4-21.432.5000109.8Y279Y279-P281 HydrophobicContact CE1-CG 4.07Å
282V89Confident92.5Very high26 Ų2682.4 Ų82.416%0.15844%0.44CS..  trans-126.4151.2176.2-57.20000109.5R221 F223 K280 Y285 E499R221-V282 VanDerWaalsContact NH1-CG2 3.33Å; F223-V282 HydrophobicContact CE2-CG2 4.03Å; F223-V282 HydrophobicContact CZ-CG2 4.5Å; K280-V282 PolarHBondContact O-N 3.42Å; V282-Y285 HydrophobicContact CB-CE2 4.35Å; V282-E499 VanDerWaalsContact CG1-OE2 3.3Å; V282-E499 WeakPolarHBondContact CG1-OE2 3.16Å
283Q89.8Confident92.4Very high142 Ų14288.8 Ų88.866%0.66445%0.451SS*.  trans-66.1146.8170.3-176.1174.4-1.700109.7Y285Q283-Y285 HydrophobicContact CB-CE1 4.44Å; Q283-Y285 WeakPolarHBondContact O-CD2 3.5Å; Q283-Y285 PolarHBondContact O-N 2.9Å
284N92.9Very high92.1Very high34 Ų3490.1 Ų90.118%0.18246%0.461CS..  trans-72.991.3171.1-174.74.8000110.8F223 S224 H229 A286 S287F223-N284 HydrophobicContact CD1-CB 4.12Å; F223-N284 HydrophobicContact CE1-CB 4.4Å; F223-N284 HydrophobicContact CG-CB 4.38Å; S224-N284 PolarHBondContact O-ND2 3.44Å; S224-N284 PolarHBondContact O-OD1 3.26Å; H229-N284 PolarHBondContact NE2-OD1 2.92Å; N284-A286 PolarHBondContact O-N 3.1Å; N284-A286 WeakPolarHBondContact OD1-CA 3.26Å; N284-A286 VanDerWaalsContact OD1-CB 3.32Å; N284-A286 WeakPolarHBondContact OD1-CB 3.45Å; N284-A286 PolarHBondContact OD1-N 2.8Å; N284-S287 PolarHBondContact O-N 3.49Å
285Y93.2Very high91.9Very high72 Ų7297.2 Ų97.228%0.28250%0.504SS..THydrogen-bonded Turntrans-59.9-27.8175.3-57.8-63.8000113.2V282 Q283 S287 A498 E499 I678V282-Y285 HydrophobicContact CB-CE2 4.35Å; Q283-Y285 HydrophobicContact CB-CE1 4.44Å; Q283-Y285 WeakPolarHBondContact O-CD2 3.5Å; Q283-Y285 PolarHBondContact O-N 2.9Å; Y285-S287 VanDerWaalsContact C-N 3.31Å; Y285-S287 PolarHBondContact O-N 2.86Å; Y285-A498 HydrophobicContact CD2-CB 3.81Å; Y285-A498 HydrophobicContact CE2-CB 4.31Å; Y285-A498 HydrophobicContact CG-CB 4.2Å; Y285-E499 HydrophobicContact CE2-CB 4.14Å; Y285-I678 WeakPolarHBondContact O-CG2 3.49Å
286A95.4Very high91.7Very high0 Ų095.8 Ų95.80%051%0.507CS..THydrogen-bonded Turntrans-82.9-0.4-177.700000113.9G225 I228 N284 L288 Y480G225-A286 WeakPolarHBondContact O-CB 3.32Å; I228-A286 HydrophobicContact CB-CB 3.93Å; I228-A286 HydrophobicContact CG1-CB 3.81Å; N284-A286 PolarHBondContact O-N 3.1Å; N284-A286 WeakPolarHBondContact OD1-CA 3.26Å; N284-A286 VanDerWaalsContact OD1-CB 3.32Å; N284-A286 WeakPolarHBondContact OD1-CB 3.45Å; N284-A286 PolarHBondContact OD1-N 2.8Å; A286-L288 PolarHBondContact O-N 2.91Å; A286-Y480 HydrophobicContact CB-CD1 4.31Å; A286-Y480 HydrophobicContact CB-CE1 3.73Å; A286-Y480 WeakPolarHBondContact O-CE1 3.44Å; A286-Y480 PolarHBondContact O-OH 3.17Å; A286-Y480 VanDerWaalsContact O-OH 3.05Å
287S95.4Very high91.3Very high33 Ų3399.2 Ų99.223%0.23153%0.529CS..  trans-68.8121.3-175.1-166.50000112.4N284 Y285 K289N284-S287 PolarHBondContact O-N 3.49Å; Y285-S287 VanDerWaalsContact C-N 3.31Å; Y285-S287 PolarHBondContact O-N 2.86Å; S287-K289 PolarHBondContact O-N 2.95Å; S287-K289 PolarHBondContact OG-N 3.31Å
288L94.7Very high91.1Very high96 Ų96102.2 Ų102.250%0.50355%0.551SS.*  trans-81.94.9171.3-65172000114.2A286 Y480 P679 N680A286-L288 PolarHBondContact O-N 2.91Å; L288-Y480 HydrophobicContact CD1-CE2 4.43Å; L288-Y480 VanDerWaalsContact CD1-OH 3.32Å; L288-Y480 WeakPolarHBondContact CD1-OH 3.29Å; L288-Y480 WeakPolarHBondContact CG-OH 3.26Å; L288-P679 HydrophobicContact CD2-CB 3.93Å; L288-P679 HydrophobicContact CD2-CG 3.55Å; L288-N680 WeakPolarHBondContact CD1-OD1 3.46Å; L288-N680 VanDerWaalsContact CD2-OD1 3.29Å; L288-N680 WeakPolarHBondContact CD2-OD1 3.37Å
289K93.6Very high91.2Very high167 Ų167103.6 Ų103.673%0.72656%0.563SS**SBendtrans-65.8130175.4-71.3-177.5178.81790109.3S287 R291S287-K289 PolarHBondContact O-N 2.95Å; S287-K289 PolarHBondContact OG-N 3.31Å; K289-R291 PolarHBondContact O-N 3.36Å
290P91.9Very high91.1Very high109 Ų109104.9 Ų104.971%0.70857%0.571SS**  trans-54.2131.6176.4-27.134.7000111.5S292P290-S292 VanDerWaalsContact C-N 3.34Å
291R90.8Very high91.2Very high203 Ų203101.6 Ų101.677%0.76656%0.557SS**SBendtrans-81.9-16.2179.1-60.8178-172.8160.42.1112.6K289K289-R291 PolarHBondContact O-N 3.36Å
292S92.9Very high91.1Very high96 Ų96101.4 Ų101.467%0.67155%0.546SS*.SBendtrans-130.5156.7178.856.60000110.7P290P290-S292 VanDerWaalsContact C-N 3.34Å
293K91Very high91Very high191 Ų191101.6 Ų101.683%0.8354%0.544SS*.  trans-76.9133.3175.1-68.7-176.4-180179.60109.7
294P87.8Confident90.6Very high116 Ų11696.6 Ų96.675%0.75353%0.527SS*.  trans-59.3138.4173-22.933.2000111.7
295T90.9Very high90Very high156 Ų15698.6 Ų98.696%0.95754%0.535SS*.  trans-97.5-10.6179.152.10000113.5
296G89.2Confident89.6Confident56 Ų5696.7 Ų96.758%0.57754%0.537SS*.SBendtrans175.2-175.2-178.400000112.2
297L86.6Confident89.3Confident163 Ų163100.5 Ų100.585%0.85355%0.554SS**PPolyproline II helixtrans-92.1145175.6-64.8174.4000110.9
298S89.6Confident89.1Confident82 Ų82102.1 Ų102.157%0.57356%0.555SS**PPolyproline II helixtrans-71.8165.5168.558.40000111.3Q300S298-Q300 PolarHBondContact O-N 3.26Å; S298-Q300 PolarHBondContact O-NE2 3.28Å
299P91.9Very high89.1Confident134 Ų13498 Ų9887%0.8753%0.533SS*.PPolyproline II helixtrans-51.1136.4175-27.736000112.5
300Q88.8Confident89.2Confident92 Ų9291.9 Ų91.943%0.4351%0.511SS..  trans-113.2137.3-178-62.1-59-54.400110.8S298S298-Q300 PolarHBondContact O-N 3.26Å; S298-Q300 PolarHBondContact O-NE2 3.28Å
301Q90.4Very high89.4Confident55 Ų5588.6 Ų88.626%0.25749%0.489SS..  trans-93.6132.8175-164.8-169.3-42.700110.6E419 H420Q301-E419 PolarHBondContact NE2-O 3.12Å; Q301-H420 PolarHBondContact OE1-ND1 2.69Å
302F87.1Confident89.6Confident106 Ų10683.7 Ų83.747%0.46547%0.473SS..  trans-143.2165.5175.465.8-86.9000111.8A304 P735F302-A304 HydrophobicContact CE2-CB 4.38Å; F302-P735 HydrophobicContact CB-CB 4.46Å; F302-P735 HydrophobicContact CB-CG 3.92Å; F302-P735 HydrophobicContact CD2-CG 4.18Å; F302-P735 HydrophobicContact CG-CG 4.07Å
303Y87Confident89.7Confident31 Ų3185.5 Ų85.512%0.12248%0.475CS..  trans-103.3105.3179.4-53.9-84000110.1Q305 G306 K307 F309 A393 E419Y303-Q305 VanDerWaalsContact C-N 3.25Å; Y303-Q305 PolarHBondContact O-N 2.93Å; Y303-G306 WeakPolarHBondContact CB-O 3.3Å; Y303-G306 PolarHBondContact O-N 2.75Å; Y303-K307 HydrophobicContact CD2-CG 3.85Å; Y303-K307 HydrophobicContact CE2-CG 3.87Å; Y303-K307 HydrophobicContact CG-CG 4.28Å; Y303-F309 HydrophobicContact CE1-CE1 4.39Å; Y303-A393 HydrophobicContact CD2-CB 4.14Å; Y303-A393 HydrophobicContact CE2-CB 3.92Å; Y303-E419 HydrophobicContact CE1-CB 3.99Å; Y303-E419 HydrophobicContact CE1-CG 4.38Å; Y303-E419 PolarHBondContact OH-N 3.14Å; Y303-E419 PolarHBondContact OH-O 2.98Å
304A81.6Confident89.9Confident37 Ų3777 Ų7731%0.30644%0.439SS..THydrogen-bonded Turntrans-58.5-35.9-177.200000113.1F302 C733F302-A304 HydrophobicContact CE2-CB 4.38Å; A304-C733 PolarHBondContact O-SG 2.92Å
305Q80.5Confident90.4Very high75 Ų7571.7 Ų71.735%0.3540%0.404SS..THydrogen-bonded Turntrans-11519.1-178.2-63.5-175-8.300113.5Y303 D731Y303-Q305 VanDerWaalsContact C-N 3.25Å; Y303-Q305 PolarHBondContact O-N 2.93Å; Q305-D731 PolarHBondContact NE2-OD2 3.41Å; Q305-D731 VanDerWaalsContact NE2-OD2 3.12Å
306G83.5Confident90.8Very high32 Ų3264.3 Ų64.333%0.3336%0.358SS..  trans87.8170.5-174.900000114Y303Y303-G306 WeakPolarHBondContact CB-O 3.3Å; Y303-G306 PolarHBondContact O-N 2.75Å
307K89.5Confident91.2Very high80 Ų8062.8 Ų62.835%0.34834%0.337SS..  trans-65.7137.5-176.9-67.8177.1177.1-179.70110.9Y303 F309 A393 T395Y303-K307 HydrophobicContact CD2-CG 3.85Å; Y303-K307 HydrophobicContact CE2-CG 3.87Å; Y303-K307 HydrophobicContact CG-CG 4.28Å; K307-F309 VanDerWaalsContact C-N 3.34Å; K307-F309 HydrophobicContact CB-CD1 4.2Å; K307-F309 HydrophobicContact CB-CE1 4.04Å; K307-F309 HydrophobicContact CD-CE1 4.12Å; K307-F309 HydrophobicContact CD-CE2 4.48Å; K307-F309 HydrophobicContact CD-CZ 3.87Å; K307-F309 HydrophobicContact CG-CE1 4.04Å; K307-F309 HydrophobicContact CG-CZ 4.31Å; K307-A393 WeakPolarHBondContact CE-O 3.32Å; K307-A393 PolarHBondContact NZ-O 3.21Å; K307-A393 VanDerWaalsContact NZ-O 3.12Å; K307-T395 PolarHBondContact NZ-OG1 3.06Å
308R92Very high91.6Very high68 Ų6855 Ų5526%0.25730%0.296SS..SBendtrans-95.310.2178.4-51-164.2-62.4169.70.7113.9E419 D708R308-E419 IonicContact CZ-OE1 3.32Å; R308-E419 IonicContact CZ-OE2 3.64Å; R308-E419 VanDerWaalsContact NE-CD 3.35Å; R308-E419 IonicContact NE-OE1 3.12Å; R308-E419 PolarHBondContact NE-OE1 3.26Å; R308-E419 IonicContact NE-OE2 3.66Å; R308-E419 PolarHBondContact NE-OE2 2.56Å; R308-E419 IonicContact NH2-OE1 2.74Å; R308-E419 PolarHBondContact NH2-OE1 3.2Å; R308-E419 IonicContact NH2-OE2 2.73Å; R308-D708 IonicContact CZ-OD1 3.77Å; R308-D708 IonicContact CZ-OD2 2.79Å; R308-D708 IonicContact NH1-OD1 3.65Å; R308-D708 PolarHBondContact NH1-OD1 2.88Å; R308-D708 IonicContact NH1-OD2 3.13Å; R308-D708 PolarHBondContact NH1-OD2 2.77Å; R308-D708 IonicContact NH2-OD2 3.62Å; R308-D708 PolarHBondContact NH2-OD2 2.9Å
309F95.3Very high91.8Very high10 Ų1054 Ų544%0.04428%0.284CS..EExtended strand (participates in β ladder)trans-131.2157.5177.266.7-84.4000109.6Y303 K307 V311 M317 Y318 I417 E419 L446Y303-F309 HydrophobicContact CE1-CE1 4.39Å; K307-F309 VanDerWaalsContact C-N 3.34Å; K307-F309 HydrophobicContact CB-CD1 4.2Å; K307-F309 HydrophobicContact CB-CE1 4.04Å; K307-F309 HydrophobicContact CD-CE1 4.12Å; K307-F309 HydrophobicContact CD-CE2 4.48Å; K307-F309 HydrophobicContact CD-CZ 3.87Å; K307-F309 HydrophobicContact CG-CE1 4.04Å; K307-F309 HydrophobicContact CG-CZ 4.31Å; F309-V311 HydrophobicContact CD2-CG2 3.97Å; F309-V311 HydrophobicContact CE2-CG2 4.04Å; F309-M317 CarbonylContact C-O 3.54Å; F309-M317 WeakPolarHBondContact CA-O 3.29Å; F309-M317 VanDerWaalsContact CB-O 3.3Å; F309-M317 WeakPolarHBondContact CB-O 3.4Å; F309-Y318 HydrophobicContact CB-CD2 4.01Å; F309-Y318 HydrophobicContact CB-CG 4.39Å; F309-I417 HydrophobicContact CD2-CG2 4.02Å; F309-I417 HydrophobicContact CE2-CB 4.17Å; F309-I417 HydrophobicContact CE2-CG2 3.76Å; F309-I417 HydrophobicContact CZ-CG2 4.47Å; F309-I417 WeakPolarHBondContact CZ-O 3.44Å; F309-E419 HydrophobicContact CD1-CB 4.31Å; F309-E419 HydrophobicContact CE1-CB 4.46Å; F309-L446 HydrophobicContact CB-CD1 3.8Å; F309-L446 HydrophobicContact CD1-CD1 3.79Å; F309-L446 HydrophobicContact CD2-CD1 4.01Å; F309-L446 HydrophobicContact CE1-CD1 4.36Å; F309-L446 HydrophobicContact CG-CD1 3.6Å
310S95.9Very high91.9Very high37 Ų3752.7 Ų52.726%0.25927%0.266SS..EExtended strand (participates in β ladder)trans-129.2141.6176.6-178.50000110H46 V316 M317H46-S310 PolarHBondContact CE1-O 2.69Å; H46-S310 WeakPolarHBondContact NE2-CB 3.1Å; H46-S310 PolarHBondContact NE2-OG 3.37Å; S310-V316 WeakPolarHBondContact O-CA 3.46Å; S310-M317 PolarHBondContact N-O 3.41Å; S310-M317 PolarHBondContact O-N 2.81Å
311V96Very high92.4Very high40 Ų4048.5 Ų48.524%0.24225%0.246CC..EExtended strand (participates in β ladder)trans-124.2124.4175.9-172.20000107.5F309 H315 V316 F325 T395 I397 I417F309-V311 HydrophobicContact CD2-CG2 3.97Å; F309-V311 HydrophobicContact CE2-CG2 4.04Å; V311-H315 WeakPolarHBondContact CA-O 3.36Å; V311-V316 HydrophobicContact CG1-CG2 4.32Å; V311-V316 HydrophobicContact CG2-CG2 4.29Å; V311-F325 HydrophobicContact CG1-CE1 4.17Å; V311-T395 HydrophobicContact CB-CG2 4.46Å; V311-T395 HydrophobicContact CG2-CG2 4.25Å; V311-I397 HydrophobicContact CG1-CD1 3.82Å; V311-I417 HydrophobicContact CG1-CD1 4.37Å; V311-I417 HydrophobicContact CG2-CB 4.48Å; V311-I417 HydrophobicContact CG2-CD1 3.99Å; V311-I417 HydrophobicContact CG2-CG2 4.43Å
312K95.1Very high92.7Very high101 Ų10146.9 Ų46.944%0.43924%0.241SC..EExtended strand (participates in β ladder)trans-135.3120.3174.5-172.9-175177.6-171.10108.2H46 E48 N314 H315H46-K312 HydrophobicContact CB-CB 4.36Å; H46-K312 HydrophobicContact CB-CD 4.12Å; H46-K312 PolarHBondContact CE1-N 3.25Å; H46-K312 VanDerWaalsContact CE1-N 3.34Å; H46-K312 WeakPolarHBondContact ND1-CB 3.49Å; E48-K312 IonicContact OE1-NZ 3.95Å; K312-N314 PolarHBondContact O-N 3.13Å; K312-H315 PolarHBondContact N-O 3.18Å; K312-H315 PolarHBondContact O-N 3.11Å
313N93.4Very high93.3Very high134 Ų13441.9 Ų41.972%0.71722%0.219SC*.THydrogen-bonded Turntrans52.1-121.7-171.4-54.5-27000110
314N96.4Very high93.8Very high13 Ų1340.4 Ų40.47%0.0721%0.213CC..THydrogen-bonded Turntrans-98.215.6177.380-49.1000113.8S50 A54 K312 A324 F325S50-N314 PolarHBondContact O-ND2 3.24Å; S50-N314 VanDerWaalsContact O-ND2 3.07Å; A54-N314 WeakPolarHBondContact CA-ND2 3.13Å; A54-N314 HydrophobicContact CB-CB 3.96Å; A54-N314 PolarHBondContact N-ND2 2.86Å; A54-N314 VanDerWaalsContact N-ND2 3.18Å; K312-N314 PolarHBondContact O-N 3.13Å; N314-A324 CarbonylContact O-C 3.55Å; N314-A324 VanDerWaalsContact O-CA 3.25Å; N314-A324 WeakPolarHBondContact O-CA 3.21Å; N314-F325 VanDerWaalsContact CA-CE1 3.46Å; N314-F325 HydrophobicContact CB-CE1 4.41Å; N314-F325 HydrophobicContact CB-CZ 4.38Å; N314-F325 WeakPolarHBondContact CB-O 3.46Å; N314-F325 PolarHBondContact ND2-O 3.24Å; N314-F325 WeakPolarHBondContact O-CD1 3.22Å; N314-F325 WeakPolarHBondContact O-CE1 3.49Å; N314-F325 PolarHBondContact O-N 2.9Å
315H98Very high94.6Very high4 Ų439 Ų392%0.01920%0.201CC..EExtended strand (participates in β ladder)trans-113.3131.7-177.3-171.8-107.3000111.6H46 S50 V311 K312 M317 S322 F323H46-H315 PolarHBondContact CE1-O 3.32Å; H46-H315 VanDerWaalsContact CE1-O 3.25Å; H46-H315 AromaticContact CG-ND1 3.67Å; H46-H315 AromaticContact ND1-CG 3.8Å; H46-H315 AromaticContact ND1-ND1 3.09Å; H46-H315 PolarHBondContact ND1-ND1 3.31Å; H46-H315 PolarHBondContact ND1-O 3.33Å; S50-H315 PolarHBondContact OG-CD2 2.86Å; V311-H315 WeakPolarHBondContact CA-O 3.36Å; K312-H315 PolarHBondContact N-O 3.18Å; K312-H315 PolarHBondContact O-N 3.11Å; H315-M317 VanDerWaalsContact CE1-CG 3.47Å; H315-M317 WeakPolarHBondContact CE1-CG 3.48Å; H315-S322 PolarHBondContact CE1-OG 3.34Å; H315-S322 PolarHBondContact NE2-OG 3.41Å; H315-F323 PolarHBondContact CD2-O 3.18Å
316V98.1Very high95.4Very high0 Ų035.5 Ų35.50%018%0.184CC..EExtended strand (participates in β ladder)trans-115.9139.1-179.9-178.90000109.4S310 V311 S322 F323 F325 I417 L446S310-V316 WeakPolarHBondContact O-CA 3.46Å; V311-V316 HydrophobicContact CG1-CG2 4.32Å; V311-V316 HydrophobicContact CG2-CG2 4.29Å; V316-S322 WeakPolarHBondContact O-CA 3.32Å; V316-F323 HydrophobicContact CB-CD1 4.19Å; V316-F323 HydrophobicContact CB-CD2 4.25Å; V316-F323 HydrophobicContact CB-CE1 3.73Å; V316-F323 HydrophobicContact CB-CE2 3.79Å; V316-F323 HydrophobicContact CB-CG 4.44Å; V316-F323 HydrophobicContact CB-CZ 3.51Å; V316-F323 HydrophobicContact CG1-CD1 4.47Å; V316-F323 HydrophobicContact CG1-CE1 3.64Å; V316-F323 HydrophobicContact CG1-CE2 4.36Å; V316-F323 HydrophobicContact CG1-CZ 3.59Å; V316-F323 HydrophobicContact CG2-CD2 4.47Å; V316-F323 HydrophobicContact CG2-CE2 3.78Å; V316-F323 HydrophobicContact CG2-CZ 3.81Å; V316-F323 PolarHBondContact N-O 3.16Å; V316-F323 PolarHBondContact O-N 3.23Å; V316-F323 VanDerWaalsContact O-N 3.08Å; V316-F325 HydrophobicContact CG2-CD1 3.7Å; V316-F325 HydrophobicContact CG2-CE1 3.82Å; V316-I417 HydrophobicContact CG2-CD1 3.62Å; V316-L446 HydrophobicContact CG1-CD2 3.71Å
317M97.6Very high96.1Very high24 Ų2434.1 Ų34.112%0.11817%0.169CC..EExtended strand (participates in β ladder)trans-129.2133.9168.7-55.2-175.867.600109.6F42 K45 F309 S310 H315 W321F42-M317 HydrophobicContact CE1-CB 3.4Å; F42-M317 HydrophobicContact CE1-CE 3.8Å; F42-M317 HydrophobicContact CE1-CG 4.11Å; F42-M317 HydrophobicContact CE1-SD 3.67Å; F42-M317 HydrophobicContact CE2-CB 4.24Å; F42-M317 HydrophobicContact CZ-CB 3.24Å; F42-M317 HydrophobicContact CZ-CE 4.01Å; F42-M317 HydrophobicContact CZ-CG 4.32Å; F42-M317 HydrophobicContact CZ-SD 4.29Å; K45-M317 VanDerWaalsContact C-SD 3.51Å; F309-M317 CarbonylContact C-O 3.54Å; F309-M317 WeakPolarHBondContact CA-O 3.29Å; F309-M317 VanDerWaalsContact CB-O 3.3Å; F309-M317 WeakPolarHBondContact CB-O 3.4Å; S310-M317 PolarHBondContact N-O 3.41Å; S310-M317 PolarHBondContact O-N 2.81Å; H315-M317 VanDerWaalsContact CE1-CG 3.47Å; H315-M317 WeakPolarHBondContact CE1-CG 3.48Å; M317-W321 WeakPolarHBondContact CA-O 3.47Å
318Y96.3Very high96.4Very high0 Ų030.7 Ų30.70%016%0.155CC..EExtended strand (participates in β ladder)trans-147.7111.8-178.7164.3-116.7000110F309 E320 W321 E419 S444 L446F309-Y318 HydrophobicContact CB-CD2 4.01Å; F309-Y318 HydrophobicContact CB-CG 4.39Å; Y318-E320 PolarHBondContact O-N 2.9Å; Y318-W321 HydrophobicContact CD1-CB 4.44Å; Y318-W321 AromaticContact CD1-CD1 3.61Å; Y318-W321 HydrophobicContact CD1-CG 4.32Å; Y318-W321 PolarHBondContact N-O 3.44Å; Y318-W321 WeakPolarHBondContact O-CA 3.32Å; Y318-W321 VanDerWaalsContact O-CB 3.24Å; Y318-W321 WeakPolarHBondContact O-CB 3.13Å; Y318-W321 PolarHBondContact O-N 2.67Å; Y318-E419 HydrophobicContact CE2-CB 4.33Å; Y318-E419 HydrophobicContact CE2-CG 4.36Å; Y318-E419 WeakPolarHBondContact CE2-OE1 3.3Å; Y318-E419 PolarHBondContact OH-OE1 3.34Å; Y318-S444 PolarHBondContact OH-O 2.91Å; Y318-L446 HydrophobicContact CD1-CB 3.35Å; Y318-L446 HydrophobicContact CD1-CD2 4.33Å; Y318-L446 HydrophobicContact CD1-CG 4.29Å; Y318-L446 HydrophobicContact CD2-CB 4.23Å; Y318-L446 HydrophobicContact CD2-CD1 4.18Å; Y318-L446 HydrophobicContact CE1-CB 3.63Å; Y318-L446 HydrophobicContact CE2-CB 4.45Å; Y318-L446 HydrophobicContact CG-CB 3.67Å; Y318-L446 HydrophobicContact CG-CD1 4.06Å; Y318-L446 HydrophobicContact CG-CD2 4.17Å; Y318-L446 HydrophobicContact CG-CG 4.18Å
319L93.8Very high96.5Very high61 Ų6127.4 Ų27.432%0.31914%0.143SC..THydrogen-bonded Turntrans49.4-117.4-171.9-54.6176.4000110.1Q467L319-Q467 HydrophobicContact CD1-CG 3.82Å
320E94.6Very high96.5Very high107 Ų10728.1 Ų28.150%0.515%0.147SC..THydrogen-bonded Turntrans-87.4-1.7178.1-60.9-59.315000114Y318 F340 K341Y318-E320 PolarHBondContact O-N 2.9Å; E320-F340 HydrophobicContact CB-CD2 3.91Å; E320-F340 HydrophobicContact CB-CE2 3.72Å; E320-F340 HydrophobicContact CB-CZ 4.17Å; E320-F340 CarbonylContact O-C 3.52Å; E320-F340 VanDerWaalsContact O-CA 3.32Å; E320-F340 WeakPolarHBondContact O-CA 3.3Å; E320-K341 HydrophobicContact CB-CG 3.84Å; E320-K341 HydrophobicContact CG-CG 3.9Å; E320-K341 PolarHBondContact O-N 3.13Å
321W97.6Very high96.5Very high3 Ų327 Ų271%0.01114%0.138CC..EExtended strand (participates in β ladder)trans-88.4142.5179.1-65.999.9000112.7M317 Y318 I338 R339 F340 I345 F465 Y466 G469 S470 V471M317-W321 WeakPolarHBondContact CA-O 3.47Å; Y318-W321 HydrophobicContact CD1-CB 4.44Å; Y318-W321 AromaticContact CD1-CD1 3.61Å; Y318-W321 HydrophobicContact CD1-CG 4.32Å; Y318-W321 PolarHBondContact N-O 3.44Å; Y318-W321 WeakPolarHBondContact O-CA 3.32Å; Y318-W321 VanDerWaalsContact O-CB 3.24Å; Y318-W321 WeakPolarHBondContact O-CB 3.13Å; Y318-W321 PolarHBondContact O-N 2.67Å; W321-I338 HydrophobicContact CE3-CG2 3.96Å; W321-I338 HydrophobicContact CZ3-CG2 3.76Å; W321-R339 WeakPolarHBondContact CA-O 3.42Å; W321-F340 HydrophobicContact CD2-CB 4.43Å; W321-F340 AromaticContact CD2-CD2 3.55Å; W321-F340 HydrophobicContact CD2-CD2 3.55Å; W321-F340 HydrophobicContact CD2-CE2 4.33Å; W321-F340 HydrophobicContact CD2-CG 4.44Å; W321-F340 AromaticContact CE2-CD2 3.37Å; W321-F340 AromaticContact CE2-CE2 3.78Å; W321-F340 HydrophobicContact CE3-CB 3.97Å; W321-F340 AromaticContact CE3-CD2 3.97Å; W321-F340 HydrophobicContact CE3-CD2 3.97Å; W321-F340 HydrophobicContact CE3-CG 4.45Å; W321-F340 HydrophobicContact CG-CD2 4.01Å; W321-F340 HydrophobicContact CH2-CB 4.23Å; W321-F340 HydrophobicContact CH2-CD2 4.1Å; W321-F340 HydrophobicContact CH2-CG 4.4Å; W321-F340 AromaticContact CZ2-CD2 3.69Å; W321-F340 HydrophobicContact CZ2-CD2 3.69Å; W321-F340 HydrophobicContact CZ2-CE2 4.13Å; W321-F340 HydrophobicContact CZ2-CG 4.39Å; W321-F340 HydrophobicContact CZ3-CB 3.85Å; W321-F340 HydrophobicContact CZ3-CD2 4.22Å; W321-F340 HydrophobicContact CZ3-CG 4.42Å; W321-F340 AromaticContact NE1-CD2 3.66Å; W321-F340 AromaticContact NE1-CE2 3.65Å; W321-I345 HydrophobicContact CH2-CD1 4.19Å; W321-I345 HydrophobicContact CZ3-CD1 3.87Å; W321-F465 HydrophobicContact CD2-CB 4Å; W321-F465 AromaticContact CD2-CD1 3.94Å; W321-F465 HydrophobicContact CD2-CD1 3.94Å; W321-F465 HydrophobicContact CD2-CG 4.42Å; W321-F465 AromaticContact CE3-CD1 3.79Å; W321-F465 HydrophobicContact CE3-CD1 3.79Å; W321-F465 HydrophobicContact CG-CB 4.05Å; W321-F465 HydrophobicContact CG-CD1 4.46Å; W321-F465 HydrophobicContact CZ2-CB 4.44Å; W321-F465 HydrophobicContact CZ3-CD1 4.12Å; W321-Y466 WeakPolarHBondContact CZ2-O 3.32Å; W321-Y466 PolarHBondContact NE1-O 3.31Å; W321-G469 VanDerWaalsContact CH2-C 3.48Å; W321-G469 WeakPolarHBondContact CH2-O 3.27Å; W321-G469 VanDerWaalsContact CZ2-CA 3.42Å; W321-S470 VanDerWaalsContact CZ2-O 3.28Å; W321-S470 WeakPolarHBondContact CZ2-O 3.44Å; W321-V471 HydrophobicContact CH2-CB 4.27Å
322S98Very high96.5Very high21 Ų2125.1 Ų25.115%0.14713%0.127CC..EExtended strand (participates in β ladder)trans-143.3132.3171.6-1620000109.1H315 V316 R339H315-S322 PolarHBondContact CE1-OG 3.34Å; H315-S322 PolarHBondContact NE2-OG 3.41Å; V316-S322 WeakPolarHBondContact O-CA 3.32Å; S322-R339 PolarHBondContact N-O 3.44Å; S322-R339 PolarHBondContact O-N 3.22Å
323F98.7Very high96.6Very high1 Ų120.3 Ų20.30%0.00411%0.106CC..EExtended strand (participates in β ladder)trans-157.7155.1175.361.6-87.4000111.7H315 V316 F325 V335 I338 L446 F448 F465H315-F323 PolarHBondContact CD2-O 3.18Å; V316-F323 HydrophobicContact CB-CD1 4.19Å; V316-F323 HydrophobicContact CB-CD2 4.25Å; V316-F323 HydrophobicContact CB-CE1 3.73Å; V316-F323 HydrophobicContact CB-CE2 3.79Å; V316-F323 HydrophobicContact CB-CG 4.44Å; V316-F323 HydrophobicContact CB-CZ 3.51Å; V316-F323 HydrophobicContact CG1-CD1 4.47Å; V316-F323 HydrophobicContact CG1-CE1 3.64Å; V316-F323 HydrophobicContact CG1-CE2 4.36Å; V316-F323 HydrophobicContact CG1-CZ 3.59Å; V316-F323 HydrophobicContact CG2-CD2 4.47Å; V316-F323 HydrophobicContact CG2-CE2 3.78Å; V316-F323 HydrophobicContact CG2-CZ 3.81Å; V316-F323 PolarHBondContact N-O 3.16Å; V316-F323 PolarHBondContact O-N 3.23Å; V316-F323 VanDerWaalsContact O-N 3.08Å; F323-F325 HydrophobicContact CE2-CB 4.47Å; F323-V335 HydrophobicContact CD2-CB 4.02Å; F323-V335 HydrophobicContact CD2-CG1 3.66Å; F323-V335 HydrophobicContact CE2-CG1 3.8Å; F323-I338 HydrophobicContact CB-CG1 4.29Å; F323-L446 HydrophobicContact CE1-CD2 3.82Å; F323-L446 HydrophobicContact CZ-CD2 3.95Å; F323-F448 HydrophobicContact CZ-CB 4.48Å; F323-F465 HydrophobicContact CD1-CD1 4.29Å; F323-F465 AromaticContact CD1-CE1 3.77Å; F323-F465 HydrophobicContact CD1-CE1 3.77Å; F323-F465 HydrophobicContact CD1-CE2 4.15Å; F323-F465 AromaticContact CD1-CZ 3.69Å; F323-F465 HydrophobicContact CD1-CZ 3.69Å; F323-F465 HydrophobicContact CD2-CZ 4.12Å; F323-F465 HydrophobicContact CE1-CD1 4.24Å; F323-F465 AromaticContact CE1-CD2 3.82Å; F323-F465 HydrophobicContact CE1-CD2 3.82Å; F323-F465 AromaticContact CE1-CE1 3.92Å; F323-F465 HydrophobicContact CE1-CE1 3.92Å; F323-F465 AromaticContact CE1-CE2 3.48Å; F323-F465 HydrophobicContact CE1-CE2 3.48Å; F323-F465 VanDerWaalsContact CE1-CE2 3.48Å; F323-F465 HydrophobicContact CE1-CG 4.2Å; F323-F465 AromaticContact CE1-CZ 3.52Å; F323-F465 HydrophobicContact CE1-CZ 3.52Å; F323-F465 HydrophobicContact CE2-CE2 4.05Å; F323-F465 AromaticContact CE2-CZ 3.97Å; F323-F465 HydrophobicContact CE2-CZ 3.97Å; F323-F465 HydrophobicContact CG-CE1 4.25Å; F323-F465 AromaticContact CG-CZ 3.99Å; F323-F465 HydrophobicContact CG-CZ 3.99Å; F323-F465 HydrophobicContact CZ-CD2 4.07Å; F323-F465 HydrophobicContact CZ-CE1 4.49Å; F323-F465 AromaticContact CZ-CE2 3.41Å; F323-F465 HydrophobicContact CZ-CE2 3.41Å; F323-F465 VanDerWaalsContact CZ-CE2 3.41Å; F323-F465 AromaticContact CZ-CZ 3.66Å; F323-F465 HydrophobicContact CZ-CZ 3.66Å
324A98.6Very high96.8Very high0 Ų014.5 Ų14.50%07%0.074CC..EExtended strand (participates in β ladder)trans-93.9154.5166.300000110F53 N314 V335 F336F53-A324 HydrophobicContact CB-CB 4.26Å; F53-A324 HydrophobicContact CD2-CB 3.96Å; N314-A324 CarbonylContact O-C 3.55Å; N314-A324 VanDerWaalsContact O-CA 3.25Å; N314-A324 WeakPolarHBondContact O-CA 3.21Å; A324-V335 CarbonylContact O-C 3.53Å; A324-V335 WeakPolarHBondContact O-CA 3.49Å; A324-V335 WeakPolarHBondContact O-CB 3.32Å; A324-F336 HydrophobicContact CB-CB 4.3Å; A324-F336 PolarHBondContact N-O 3.49Å; A324-F336 PolarHBondContact O-N 2.86Å
325F98.4Very high96.9Very high9 Ų913.9 Ų13.94%0.0397%0.071CC..EExtended strand (participates in β ladder)trans-132.8165.5175.370.2-94.6000112.6V311 N314 V316 F323 R334 V335 I397 I415 I417 F448V311-F325 HydrophobicContact CG1-CE1 4.17Å; N314-F325 VanDerWaalsContact CA-CE1 3.46Å; N314-F325 HydrophobicContact CB-CE1 4.41Å; N314-F325 HydrophobicContact CB-CZ 4.38Å; N314-F325 WeakPolarHBondContact CB-O 3.46Å; N314-F325 PolarHBondContact ND2-O 3.24Å; N314-F325 WeakPolarHBondContact O-CD1 3.22Å; N314-F325 WeakPolarHBondContact O-CE1 3.49Å; N314-F325 PolarHBondContact O-N 2.9Å; V316-F325 HydrophobicContact CG2-CD1 3.7Å; V316-F325 HydrophobicContact CG2-CE1 3.82Å; F323-F325 HydrophobicContact CE2-CB 4.47Å; F325-R334 WeakPolarHBondContact CA-O 3.47Å; F325-V335 HydrophobicContact CB-CG1 3.91Å; F325-I397 HydrophobicContact CE1-CD1 4.11Å; F325-I397 HydrophobicContact CE2-CD1 4.19Å; F325-I397 HydrophobicContact CE2-CG2 4.46Å; F325-I397 HydrophobicContact CZ-CD1 3.51Å; F325-I397 HydrophobicContact CZ-CG2 4.35Å; F325-I415 HydrophobicContact CD2-CD1 4.25Å; F325-I415 HydrophobicContact CE2-CD1 4.1Å; F325-I417 HydrophobicContact CE1-CD1 4.31Å; F325-F448 HydrophobicContact CB-CE1 4.02Å; F325-F448 HydrophobicContact CB-CE2 3.87Å; F325-F448 HydrophobicContact CB-CZ 3.53Å; F325-F448 HydrophobicContact CD1-CE2 4.24Å; F325-F448 AromaticContact CD2-CE2 3.65Å; F325-F448 HydrophobicContact CD2-CE2 3.65Å; F325-F448 AromaticContact CD2-CZ 3.69Å; F325-F448 HydrophobicContact CD2-CZ 3.69Å; F325-F448 HydrophobicContact CE2-CE2 4.27Å; F325-F448 AromaticContact CG-CE2 3.65Å; F325-F448 HydrophobicContact CG-CE2 3.65Å; F325-F448 AromaticContact CG-CZ 3.74Å; F325-F448 HydrophobicContact CG-CZ 3.74Å
326G97.2Very high97Very high0 Ų013.8 Ų13.80%07%0.07CC..EExtended strand (participates in β ladder)trans-158.5177.8167.800000111.5D55 R334D55-G326 VanDerWaalsContact OD2-CA 3.22Å; D55-G326 WeakPolarHBondContact OD2-CA 3.38Å; G326-R334 PolarHBondContact N-O 2.81Å; G326-R334 WeakPolarHBondContact O-CG 3.26Å; G326-R334 PolarHBondContact O-N 2.95Å; G326-R334 VanDerWaalsContact O-N 3.14Å
327L97.3Very high97Very high4 Ų413.9 Ų13.92%0.0217%0.071CC..EExtended strand (participates in β ladder)trans-143.290.5179.4-173.173.8000108.7D55 S329 G332 M333 A381 T399 R401 I415 T450D55-L327 PolarHBondContact OD1-N 3.31Å; D55-L327 PolarHBondContact OD2-N 2.85Å; L327-S329 PolarHBondContact O-N 3.02Å; L327-G332 CarbonylContact C-O 3.02Å; L327-G332 WeakPolarHBondContact CA-O 3.04Å; L327-M333 HydrophobicContact CD1-CB 4.32Å; L327-A381 HydrophobicContact CD2-CB 3.84Å; L327-T399 HydrophobicContact CB-CG2 4.36Å; L327-T399 HydrophobicContact CD2-CG2 3.83Å; L327-R401 VanDerWaalsContact CD2-NH2 3.28Å; L327-I415 HydrophobicContact CB-CD1 4.25Å; L327-I415 HydrophobicContact CD2-CD1 4.43Å; L327-I415 HydrophobicContact CD2-CG1 4.46Å; L327-T450 HydrophobicContact CD1-CG2 3.9Å
328S96.3Very high97Very high7 Ų712.7 Ų12.75%0.0497%0.065CC..EExtended strand (participates in β ladder)trans-60.3138.8175.6170.50000109.5D93 L330 T331 G332 G378D93-S328 PolarHBondContact OD2-OG 2.97Å; S328-L330 PolarHBondContact O-N 3.48Å; S328-L330 PolarHBondContact OG-N 2.99Å; S328-L330 VanDerWaalsContact OG-N 3.11Å; S328-T331 PolarHBondContact OG-N 2.9Å; S328-G332 PolarHBondContact N-O 2.93Å; S328-G332 VanDerWaalsContact O-CA 3.29Å; S328-G332 WeakPolarHBondContact O-CA 3.27Å; S328-G332 PolarHBondContact O-N 2.87Å; S328-G378 WeakPolarHBondContact O-CA 3.5Å
329S94.3Very high97.1Very high0 Ų014.8 Ų14.80%07%0.073CC..THydrogen-bonded Turntrans-65.4-22.5175.1-64.20000112.2D93 L327 G376 G378 R379 R401D93-S329 PolarHBondContact OD2-N 2.94Å; L327-S329 PolarHBondContact O-N 3.02Å; S329-G376 WeakPolarHBondContact O-CA 3.24Å; S329-G378 CarbonylContact O-C 3.43Å; S329-R379 PolarHBondContact O-N 3.29Å; S329-R401 WeakPolarHBondContact OG-CB 3.17Å; S329-R401 WeakPolarHBondContact OG-CG 3.32Å
330L94.6Very high97.3Very high25 Ų2512.2 Ų12.213%0.1316%0.059CC..THydrogen-bonded Turntrans-87.3-66.2-179.6-168.676.3000111.8S328 S373 G376 I377 L633S328-L330 PolarHBondContact O-N 3.48Å; S328-L330 PolarHBondContact OG-N 2.99Å; S328-L330 VanDerWaalsContact OG-N 3.11Å; L330-S373 WeakPolarHBondContact CD1-O 3.15Å; L330-S373 WeakPolarHBondContact CG-O 3.05Å; L330-G376 CarbonylContact O-C 3.56Å; L330-G376 WeakPolarHBondContact O-CA 3.38Å; L330-I377 PolarHBondContact O-N 3.38Å; L330-L633 HydrophobicContact CD1-CB 3.78Å; L330-L633 HydrophobicContact CD1-CD1 3.59Å; L330-L633 HydrophobicContact CD1-CG 4.19Å; L330-L633 HydrophobicContact CD2-CB 4.37Å
331T95.6Very high97.4Very high13 Ų1310.6 Ų10.68%0.085%0.05CC..THydrogen-bonded Turntrans-94.8-16.9-17166.50000113.7S328 V351S328-T331 PolarHBondContact OG-N 2.9Å; T331-V351 WeakPolarHBondContact CB-O 3.4Å; T331-V351 WeakPolarHBondContact O-CB 3.47Å; T331-V351 VanDerWaalsContact O-CG1 3.25Å; T331-V351 WeakPolarHBondContact O-CG1 3.43Å; T331-V351 PolarHBondContact OG1-O 3.39Å
332G96.3Very high97.3Very high0 Ų013 Ų130%08%0.076CC..EExtended strand (participates in β ladder)trans91.1-132.9179.800000113.8L327 S328L327-G332 CarbonylContact C-O 3.02Å; L327-G332 WeakPolarHBondContact CA-O 3.04Å; S328-G332 PolarHBondContact N-O 2.93Å; S328-G332 VanDerWaalsContact O-CA 3.29Å; S328-G332 WeakPolarHBondContact O-CA 3.27Å; S328-G332 PolarHBondContact O-N 2.87Å
333M97.1Very high97.2Very high0 Ų015.4 Ų15.40%09%0.085CC..EExtended strand (participates in β ladder)trans-73.1134.1-160.2-164.7168.373.400113.1L327 V351 F448 T450 W461 F463L327-M333 HydrophobicContact CD1-CB 4.32Å; M333-V351 HydrophobicContact CB-CG2 4.25Å; M333-V351 PolarHBondContact O-N 2.87Å; M333-F448 HydrophobicContact CE-CD1 4.25Å; M333-F448 HydrophobicContact CG-CD1 3.88Å; M333-F448 HydrophobicContact CG-CE1 3.24Å; M333-F448 HydrophobicContact CG-CZ 4.02Å; M333-F448 HydrophobicContact SD-CD1 3.52Å; M333-F448 VanDerWaalsContact SD-CD1 3.52Å; M333-F448 HydrophobicContact SD-CE1 3.46Å; M333-F448 WeakPolarHBondContact SD-CE1 3.43Å; M333-F448 HydrophobicContact SD-CG 4.41Å; M333-F448 HydrophobicContact SD-CZ 4.27Å; M333-T450 HydrophobicContact CB-CG2 3.94Å; M333-T450 HydrophobicContact CG-CG2 4.25Å; M333-T450 HydrophobicContact SD-CG2 3.86Å; M333-W461 HydrophobicContact CB-CB 4.47Å; M333-W461 HydrophobicContact CE-CB 3.65Å; M333-W461 WeakPolarHBondContact CE-O 3.38Å; M333-W461 HydrophobicContact SD-CB 4.16Å; M333-F463 HydrophobicContact CE-CB 4.22Å; M333-F463 HydrophobicContact CE-CD1 3.52Å; M333-F463 HydrophobicContact CE-CD2 3.73Å; M333-F463 HydrophobicContact CE-CE1 3.69Å; M333-F463 HydrophobicContact CE-CE2 3.89Å; M333-F463 HydrophobicContact CE-CG 3.55Å; M333-F463 HydrophobicContact CE-CZ 3.87Å; M333-F463 HydrophobicContact CG-CD2 4.33Å; M333-F463 HydrophobicContact CG-CE2 4.03Å; M333-F463 HydrophobicContact CG-CZ 4.47Å
334R98.4Very high97.2Very high13 Ų1316.6 Ų16.65%0.0499%0.089CC..EExtended strand (participates in β ladder)trans-147.8143.8-178.757.5-168.6-169.1171.1-7.2112.3D55 F325 G326 F336 L349D55-R334 IonicContact OD1-CZ 2.78Å; D55-R334 IonicContact OD1-NE 3.74Å; D55-R334 IonicContact OD1-NH2 3.96Å; D55-R334 PolarHBondContact OD1-NH2 3.11Å; F325-R334 WeakPolarHBondContact CA-O 3.47Å; G326-R334 PolarHBondContact N-O 2.81Å; G326-R334 WeakPolarHBondContact O-CG 3.26Å; G326-R334 PolarHBondContact O-N 2.95Å; G326-R334 VanDerWaalsContact O-N 3.14Å; R334-F336 HydrophobicContact CB-CE2 4.15Å; R334-F336 HydrophobicContact CB-CZ 4.09Å; R334-F336 HydrophobicContact CG-CE2 3.65Å; R334-F336 HydrophobicContact CG-CZ 3.8Å; R334-L349 CarbonylContact C-O 3.51Å; R334-L349 WeakPolarHBondContact CA-O 3.49Å
335V98.8Very high97.1Very high0 Ų016.6 Ų16.60%09%0.089CC..EExtended strand (participates in β ladder)trans-131.5147.6172.3-66.90000110.7F323 A324 F325 I338 L349 F448 F463 F465F323-V335 HydrophobicContact CD2-CB 4.02Å; F323-V335 HydrophobicContact CD2-CG1 3.66Å; F323-V335 HydrophobicContact CE2-CG1 3.8Å; A324-V335 CarbonylContact O-C 3.53Å; A324-V335 WeakPolarHBondContact O-CA 3.49Å; A324-V335 WeakPolarHBondContact O-CB 3.32Å; F325-V335 HydrophobicContact CB-CG1 3.91Å; V335-I338 HydrophobicContact CG2-CD1 3.54Å; V335-I338 HydrophobicContact CG2-CG1 4.01Å; V335-L349 HydrophobicContact CG2-CB 3.76Å; V335-L349 HydrophobicContact CG2-CD2 4.2Å; V335-L349 HydrophobicContact CG2-CG 4.31Å; V335-L349 PolarHBondContact N-O 2.66Å; V335-L349 PolarHBondContact O-N 2.98Å; V335-F448 HydrophobicContact CG1-CD1 3.84Å; V335-F448 HydrophobicContact CG1-CE1 3.78Å; V335-F463 HydrophobicContact CB-CD2 4.2Å; V335-F463 HydrophobicContact CB-CE2 4.48Å; V335-F463 HydrophobicContact CG1-CD2 3.68Å; V335-F463 HydrophobicContact CG1-CE2 4.21Å; V335-F463 HydrophobicContact CG2-CD2 3.55Å; V335-F463 HydrophobicContact CG2-CE2 3.85Å; V335-F463 HydrophobicContact CG2-CG 4.49Å; V335-F465 HydrophobicContact CG2-CZ 4.48Å
336F98.8Very high97.2Very high1 Ų116.1 Ų16.10%0.0049%0.087CC..EExtended strand (participates in β ladder)trans-133.6156.1-171.8-52.4-87000112F53 L96 A324 R334 I338 Y347 E348F53-F336 HydrophobicContact CB-CB 4.35Å; F53-F336 HydrophobicContact CB-CD2 3.58Å; F53-F336 HydrophobicContact CB-CE2 3.98Å; F53-F336 HydrophobicContact CB-CG 4.07Å; F53-F336 HydrophobicContact CD1-CB 4.06Å; F53-F336 AromaticContact CD1-CD1 3.94Å; F53-F336 HydrophobicContact CD1-CD1 3.94Å; F53-F336 HydrophobicContact CD1-CD2 4.09Å; F53-F336 HydrophobicContact CD1-CE1 4.34Å; F53-F336 HydrophobicContact CD1-CE2 4.46Å; F53-F336 AromaticContact CD1-CG 3.78Å; F53-F336 HydrophobicContact CD1-CG 3.78Å; F53-F336 HydrophobicContact CD2-CB 3.75Å; F53-F336 HydrophobicContact CD2-CG 4.27Å; F53-F336 HydrophobicContact CE1-CB 4.26Å; F53-F336 HydrophobicContact CE1-CD1 4.17Å; F53-F336 HydrophobicContact CE1-CG 4.25Å; F53-F336 HydrophobicContact CE2-CB 3.96Å; F53-F336 HydrophobicContact CG-CB 3.8Å; F53-F336 HydrophobicContact CG-CD1 4.42Å; F53-F336 AromaticContact CG-CD2 3.85Å; F53-F336 HydrophobicContact CG-CD2 3.85Å; F53-F336 HydrophobicContact CG-CE2 4.47Å; F53-F336 AromaticContact CG-CG 3.79Å; F53-F336 HydrophobicContact CG-CG 3.79Å; F53-F336 HydrophobicContact CZ-CB 4.21Å; L96-F336 HydrophobicContact CD1-CE1 3.76Å; L96-F336 HydrophobicContact CD1-CZ 3.76Å; L96-F336 HydrophobicContact CD2-CE1 4.04Å; L96-F336 HydrophobicContact CD2-CE2 4.32Å; L96-F336 HydrophobicContact CD2-CZ 3.64Å; L96-F336 HydrophobicContact CG-CZ 4.36Å; A324-F336 HydrophobicContact CB-CB 4.3Å; A324-F336 PolarHBondContact N-O 3.49Å; A324-F336 PolarHBondContact O-N 2.86Å; R334-F336 HydrophobicContact CB-CE2 4.15Å; R334-F336 HydrophobicContact CB-CZ 4.09Å; R334-F336 HydrophobicContact CG-CE2 3.65Å; R334-F336 HydrophobicContact CG-CZ 3.8Å; F336-I338 VanDerWaalsContact C-N 3.26Å; F336-I338 PolarHBondContact O-N 3.03Å; F336-Y347 CarbonylContact C-O 3.47Å; F336-Y347 WeakPolarHBondContact CA-O 3.37Å; F336-E348 HydrophobicContact CD1-CB 4.08Å; F336-E348 HydrophobicContact CD1-CG 3.95Å; F336-E348 HydrophobicContact CE1-CB 4.31Å; F336-E348 HydrophobicContact CE1-CG 3.74Å
337D98.5Very high97.2Very high2 Ų216.6 Ų16.61%0.0119%0.089CC..EExtended strand (participates in β ladder)trans49.348.9178.3-167.148.5000111.3F53 L106 R339 R344 Y347F53-D337 HydrophobicContact CE2-CB 4.4Å; L106-D337 HydrophobicContact CD1-CB 4.16Å; D337-R339 VanDerWaalsContact CG-NE 3.31Å; D337-R339 PolarHBondContact O-N 2.92Å; D337-R339 IonicContact OD1-CZ 3.52Å; D337-R339 IonicContact OD1-NE 3.71Å; D337-R339 PolarHBondContact OD1-NE 2.81Å; D337-R339 VanDerWaalsContact OD1-NE 3.13Å; D337-R339 IonicContact OD1-NH2 2.62Å; D337-R339 PolarHBondContact OD1-NH2 3Å; D337-R339 IonicContact OD2-CZ 2.84Å; D337-R339 IonicContact OD2-NE 3.33Å; D337-R339 PolarHBondContact OD2-NE 3.29Å; D337-R339 IonicContact OD2-NH2 3.54Å; D337-R339 PolarHBondContact OD2-NH2 3.35Å; D337-R344 IonicContact OD1-CZ 2.69Å; D337-R344 IonicContact OD1-NE 3.94Å; D337-R344 PolarHBondContact OD1-NE 3.49Å; D337-R344 IonicContact OD1-NH2 3.71Å; D337-R344 PolarHBondContact OD1-NH2 2.67Å; D337-Y347 PolarHBondContact N-O 3.11Å
338I98.8Very high97.3Very high0 Ų017.1 Ų17.10%09%0.091CC..EExtended strand (participates in β ladder)trans-69.7115.6-178.9-49.1-179.7000108.2W321 F323 V335 F336 I345 V346 L349 F465W321-I338 HydrophobicContact CE3-CG2 3.96Å; W321-I338 HydrophobicContact CZ3-CG2 3.76Å; F323-I338 HydrophobicContact CB-CG1 4.29Å; V335-I338 HydrophobicContact CG2-CD1 3.54Å; V335-I338 HydrophobicContact CG2-CG1 4.01Å; F336-I338 VanDerWaalsContact C-N 3.26Å; F336-I338 PolarHBondContact O-N 3.03Å; I338-I345 PolarHBondContact O-N 2.9Å; I338-V346 HydrophobicContact CB-CB 4.02Å; I338-V346 HydrophobicContact CD1-CB 3.76Å; I338-V346 HydrophobicContact CD1-CG1 4.05Å; I338-V346 HydrophobicContact CD1-CG2 4.13Å; I338-V346 HydrophobicContact CG1-CB 4.03Å; I338-V346 PolarHBondContact N-O 3.33Å; I338-V346 PolarHBondContact O-N 2.84Å; I338-L349 HydrophobicContact CD1-CB 3.98Å; I338-L349 HydrophobicContact CD1-CD2 4.27Å; I338-F465 HydrophobicContact CD1-CE1 4.32Å; I338-F465 HydrophobicContact CG2-CD1 4.37Å; I338-F465 HydrophobicContact CG2-CE1 3.82Å
339R98.3Very high97.4Very high43 Ų4316.9 Ų16.916%0.1629%0.09CC..EExtended strand (participates in β ladder)trans-119144.1179.4-64.1173.7-176.3-98.92.4111.6D107 W321 S322 D337 G342 E343 R344D107-R339 IonicContact OD1-CZ 3.36Å; D107-R339 IonicContact OD1-NH1 2.96Å; D107-R339 IonicContact OD1-NH2 3.55Å; D107-R339 PolarHBondContact OD1-NH2 3.43Å; W321-R339 WeakPolarHBondContact CA-O 3.42Å; S322-R339 PolarHBondContact N-O 3.44Å; S322-R339 PolarHBondContact O-N 3.22Å; D337-R339 VanDerWaalsContact CG-NE 3.31Å; D337-R339 PolarHBondContact O-N 2.92Å; D337-R339 IonicContact OD1-CZ 3.52Å; D337-R339 IonicContact OD1-NE 3.71Å; D337-R339 PolarHBondContact OD1-NE 2.81Å; D337-R339 VanDerWaalsContact OD1-NE 3.13Å; D337-R339 IonicContact OD1-NH2 2.62Å; D337-R339 PolarHBondContact OD1-NH2 3Å; D337-R339 IonicContact OD2-CZ 2.84Å; D337-R339 IonicContact OD2-NE 3.33Å; D337-R339 PolarHBondContact OD2-NE 3.29Å; D337-R339 IonicContact OD2-NH2 3.54Å; D337-R339 PolarHBondContact OD2-NH2 3.35Å; R339-G342 PolarHBondContact NH1-O 3.04Å; R339-G342 VanDerWaalsContact NH1-O 3.16Å; R339-E343 CarbonylContact C-O 3.59Å; R339-E343 WeakPolarHBondContact CA-O 3.09Å; R339-E343 WeakPolarHBondContact CB-O 3.48Å; R339-R344 HydrophobicContact CG-CB 4.21Å
340F97.8Very high97.6Very high7 Ų716.9 Ų16.93%0.0319%0.09CC..EExtended strand (participates in β ladder)trans-128.7128.9168.6-173.8-102.1000109.2E320 W321 G342 E343 I345 F698 P702E320-F340 HydrophobicContact CB-CD2 3.91Å; E320-F340 HydrophobicContact CB-CE2 3.72Å; E320-F340 HydrophobicContact CB-CZ 4.17Å; E320-F340 CarbonylContact O-C 3.52Å; E320-F340 VanDerWaalsContact O-CA 3.32Å; E320-F340 WeakPolarHBondContact O-CA 3.3Å; W321-F340 HydrophobicContact CD2-CB 4.43Å; W321-F340 AromaticContact CD2-CD2 3.55Å; W321-F340 HydrophobicContact CD2-CD2 3.55Å; W321-F340 HydrophobicContact CD2-CE2 4.33Å; W321-F340 HydrophobicContact CD2-CG 4.44Å; W321-F340 AromaticContact CE2-CD2 3.37Å; W321-F340 AromaticContact CE2-CE2 3.78Å; W321-F340 HydrophobicContact CE3-CB 3.97Å; W321-F340 AromaticContact CE3-CD2 3.97Å; W321-F340 HydrophobicContact CE3-CD2 3.97Å; W321-F340 HydrophobicContact CE3-CG 4.45Å; W321-F340 HydrophobicContact CG-CD2 4.01Å; W321-F340 HydrophobicContact CH2-CB 4.23Å; W321-F340 HydrophobicContact CH2-CD2 4.1Å; W321-F340 HydrophobicContact CH2-CG 4.4Å; W321-F340 AromaticContact CZ2-CD2 3.69Å; W321-F340 HydrophobicContact CZ2-CD2 3.69Å; W321-F340 HydrophobicContact CZ2-CE2 4.13Å; W321-F340 HydrophobicContact CZ2-CG 4.39Å; W321-F340 HydrophobicContact CZ3-CB 3.85Å; W321-F340 HydrophobicContact CZ3-CD2 4.22Å; W321-F340 HydrophobicContact CZ3-CG 4.42Å; W321-F340 AromaticContact NE1-CD2 3.66Å; W321-F340 AromaticContact NE1-CE2 3.65Å; F340-G342 PolarHBondContact O-N 3.32Å; F340-E343 PolarHBondContact N-O 3.17Å; F340-E343 PolarHBondContact O-N 2.91Å; F340-E343 VanDerWaalsContact O-N 3.13Å; F340-I345 HydrophobicContact CB-CD1 3.5Å; F340-F698 HydrophobicContact CD1-CE1 4.29Å; F340-F698 HydrophobicContact CD1-CE2 4.22Å; F340-F698 AromaticContact CD1-CZ 3.53Å; F340-F698 HydrophobicContact CD1-CZ 3.53Å; F340-F698 HydrophobicContact CE1-CE1 4.47Å; F340-F698 HydrophobicContact CE1-CE2 4.18Å; F340-F698 AromaticContact CE1-CZ 3.78Å; F340-F698 HydrophobicContact CE1-CZ 3.78Å; F340-P702 HydrophobicContact CE1-CB 3.74Å; F340-P702 HydrophobicContact CE1-CG 4.01Å; F340-P702 HydrophobicContact CZ-CB 4.13Å; F340-P702 HydrophobicContact CZ-CG 4.29Å
341K95.8Very high97.8Very high73 Ų7315.7 Ų15.732%0.3178%0.084SC..THydrogen-bonded Turntrans53.234.7-173.1-62.6-176.8175.3-173.50112.6E320 E343 P702E320-K341 HydrophobicContact CB-CG 3.84Å; E320-K341 HydrophobicContact CG-CG 3.9Å; E320-K341 PolarHBondContact O-N 3.13Å; K341-E343 VanDerWaalsContact C-N 3.26Å; K341-E343 PolarHBondContact O-N 2.76Å; K341-P702 PolarHBondContact NZ-O 3.12Å
342G95.2Very high98Very high53 Ų5315.2 Ų15.255%0.5468%0.081SC..THydrogen-bonded Turntrans81-13.9-179.500000116R339 F340R339-G342 PolarHBondContact NH1-O 3.04Å; R339-G342 VanDerWaalsContact NH1-O 3.16Å; F340-G342 PolarHBondContact O-N 3.32Å
343E96.8Very high98.1Very high72 Ų7215.2 Ų15.234%0.3368%0.081SC..EExtended strand (participates in β ladder)trans-86.8131.8178.2-68.5177.1-13300110.7R339 F340 K341 L519 R587 Y697R339-E343 CarbonylContact C-O 3.59Å; R339-E343 WeakPolarHBondContact CA-O 3.09Å; R339-E343 WeakPolarHBondContact CB-O 3.48Å; F340-E343 PolarHBondContact N-O 3.17Å; F340-E343 PolarHBondContact O-N 2.91Å; F340-E343 VanDerWaalsContact O-N 3.13Å; K341-E343 VanDerWaalsContact C-N 3.26Å; K341-E343 PolarHBondContact O-N 2.76Å; E343-L519 WeakPolarHBondContact OE2-CD2 3.23Å; E343-R587 IonicContact OE1-NH2 2.67Å; E343-R587 IonicContact OE2-CZ 2.69Å; E343-R587 IonicContact OE2-NH1 2.67Å; E343-R587 PolarHBondContact OE2-NH1 2.92Å; E343-R587 IonicContact OE2-NH2 3.85Å; E343-R587 PolarHBondContact OE2-NH2 3.05Å; E343-Y697 PolarHBondContact OE2-OH 2.79Å
344R97.9Very high98.1Very high26 Ų2615.2 Ų15.210%0.0988%0.081CC..EExtended strand (participates in β ladder)trans-69.2137.7172.9-175.1-177-61.7114.9-1.1109.7D107 D337 R339 D517D107-R344 VanDerWaalsContact CG-NH2 3.33Å; D107-R344 IonicContact OD1-CZ 2.77Å; D107-R344 IonicContact OD1-NH1 3.72Å; D107-R344 IonicContact OD1-NH2 2.93Å; D107-R344 PolarHBondContact OD1-NH2 2.71Å; D107-R344 IonicContact OD2-CZ 3.26Å; D107-R344 VanDerWaalsContact OD2-CZ 3.23Å; D107-R344 IonicContact OD2-NH1 3.77Å; D107-R344 PolarHBondContact OD2-NH1 3.02Å; D107-R344 IonicContact OD2-NH2 2.74Å; D107-R344 PolarHBondContact OD2-NH2 3.36Å; D337-R344 IonicContact OD1-CZ 2.69Å; D337-R344 IonicContact OD1-NE 3.94Å; D337-R344 PolarHBondContact OD1-NE 3.49Å; D337-R344 IonicContact OD1-NH2 3.71Å; D337-R344 PolarHBondContact OD1-NH2 2.67Å; R339-R344 HydrophobicContact CG-CB 4.21Å; R344-D517 WeakPolarHBondContact CD-OD2 3.34Å; R344-D517 HydrophobicContact CG-CB 4.26Å
345I98.1Very high98.1Very high0 Ų014.7 Ų14.70%08%0.078CC..EExtended strand (participates in β ladder)trans-113.6-45.4173.6-58.2158.4000109.7W321 I338 F340 L516 D517 Y589W321-I345 HydrophobicContact CH2-CD1 4.19Å; W321-I345 HydrophobicContact CZ3-CD1 3.87Å; I338-I345 PolarHBondContact O-N 2.9Å; F340-I345 HydrophobicContact CB-CD1 3.5Å; I345-L516 HydrophobicContact CG2-CD2 4.15Å; I345-D517 PolarHBondContact O-N 3.26Å; I345-Y589 HydrophobicContact CB-CE2 4.31Å; I345-Y589 HydrophobicContact CD1-CE1 4.19Å; I345-Y589 HydrophobicContact CD1-CE2 4.26Å; I345-Y589 WeakPolarHBondContact CD1-OH 3.38Å; I345-Y589 HydrophobicContact CG1-CE2 3.87Å; I345-Y589 HydrophobicContact CG2-CD1 3.76Å; I345-Y589 HydrophobicContact CG2-CD2 3.66Å; I345-Y589 HydrophobicContact CG2-CE1 3.62Å; I345-Y589 HydrophobicContact CG2-CE2 3.5Å; I345-Y589 HydrophobicContact CG2-CG 3.79Å; I345-Y589 VanDerWaalsContact CG2-CZ 3.5Å
346V98.8Very high98Very high0 Ų014.8 Ų14.80%08%0.079CC..EExtended strand (participates in β ladder)trans-131.2128.1-174.5-174.20000108.2I338 E348 L349 D515 L516 L692I338-V346 HydrophobicContact CB-CB 4.02Å; I338-V346 HydrophobicContact CD1-CB 3.76Å; I338-V346 HydrophobicContact CD1-CG1 4.05Å; I338-V346 HydrophobicContact CD1-CG2 4.13Å; I338-V346 HydrophobicContact CG1-CB 4.03Å; I338-V346 PolarHBondContact N-O 3.33Å; I338-V346 PolarHBondContact O-N 2.84Å; V346-E348 VanDerWaalsContact CG1-C 3.43Å; V346-E348 WeakPolarHBondContact CG1-O 3.14Å; V346-L349 HydrophobicContact CG1-CB 4.1Å; V346-D515 CarbonylContact C-O 3.52Å; V346-D515 VanDerWaalsContact CA-O 3.32Å; V346-D515 WeakPolarHBondContact CA-O 3.41Å; V346-D515 WeakPolarHBondContact CG1-O 3.12Å; V346-L516 HydrophobicContact CG2-CD2 3.86Å; V346-L692 HydrophobicContact CG2-CD1 3.71Å
347Y98.8Very high97.9Very high9 Ų916.2 Ų16.24%0.0359%0.088CC..EExtended strand (participates in β ladder)trans-73.6-46.8170.7175-101.5000111.1F53 K99 A102 L103 F336 D337 D515F53-Y347 HydrophobicContact CE1-CE2 4.47Å; F53-Y347 HydrophobicContact CZ-CE2 4.09Å; K99-Y347 HydrophobicContact CB-CE1 4.05Å; K99-Y347 HydrophobicContact CD-CD1 3.75Å; K99-Y347 HydrophobicContact CD-CD2 4.44Å; K99-Y347 HydrophobicContact CD-CE1 3.96Å; K99-Y347 HydrophobicContact CD-CG 4.01Å; K99-Y347 HydrophobicContact CG-CD1 3.98Å; K99-Y347 HydrophobicContact CG-CD2 4.12Å; K99-Y347 HydrophobicContact CG-CE1 3.75Å; K99-Y347 HydrophobicContact CG-CE2 3.91Å; K99-Y347 HydrophobicContact CG-CG 4.16Å; A102-Y347 HydrophobicContact CB-CE2 4.08Å; A102-Y347 WeakPolarHBondContact CB-OH 3.13Å; L103-Y347 HydrophobicContact CD2-CD2 3.86Å; L103-Y347 HydrophobicContact CD2-CE2 4.16Å; L103-Y347 HydrophobicContact CG-CD2 4.4Å; L103-Y347 HydrophobicContact CG-CE2 4.37Å; F336-Y347 CarbonylContact C-O 3.47Å; F336-Y347 WeakPolarHBondContact CA-O 3.37Å; D337-Y347 PolarHBondContact N-O 3.11Å; Y347-D515 VanDerWaalsContact CD1-OD2 3.26Å; Y347-D515 WeakPolarHBondContact CD1-OD2 3.42Å; Y347-D515 PolarHBondContact N-O 3.48Å
348E98.8Very high97.8Very high15 Ų1516.8 Ų16.87%0.079%0.09CC..EExtended strand (participates in β ladder)trans-141.1129.3179.7-178.3-175.7174.700111.3F336 V346 S350 K513 D515F336-E348 HydrophobicContact CD1-CB 4.08Å; F336-E348 HydrophobicContact CD1-CG 3.95Å; F336-E348 HydrophobicContact CE1-CB 4.31Å; F336-E348 HydrophobicContact CE1-CG 3.74Å; V346-E348 VanDerWaalsContact CG1-C 3.43Å; V346-E348 WeakPolarHBondContact CG1-O 3.14Å; E348-S350 WeakPolarHBondContact OE1-CB 3.29Å; E348-S350 PolarHBondContact OE1-OG 3.39Å; E348-K513 WeakPolarHBondContact OE2-CE 3.39Å; E348-K513 IonicContact OE2-NZ 3.61Å; E348-K513 PolarHBondContact OE2-NZ 2.83Å; E348-D515 HydrophobicContact CB-CB 4.03Å; E348-D515 PolarHBondContact O-N 2.71Å
349L98.9Very high97.7Very high2 Ų217.5 Ų17.51%0.0110%0.098CC..EExtended strand (participates in β ladder)trans-121.7115.2163.5173.864.2000108.1R334 V335 I338 V346 F463 V471 A473 K513 V514R334-L349 CarbonylContact C-O 3.51Å; R334-L349 WeakPolarHBondContact CA-O 3.49Å; V335-L349 HydrophobicContact CG2-CB 3.76Å; V335-L349 HydrophobicContact CG2-CD2 4.2Å; V335-L349 HydrophobicContact CG2-CG 4.31Å; V335-L349 PolarHBondContact N-O 2.66Å; V335-L349 PolarHBondContact O-N 2.98Å; I338-L349 HydrophobicContact CD1-CB 3.98Å; I338-L349 HydrophobicContact CD1-CD2 4.27Å; V346-L349 HydrophobicContact CG1-CB 4.1Å; L349-F463 HydrophobicContact CD2-CD1 4.08Å; L349-F463 HydrophobicContact CD2-CD2 4.29Å; L349-F463 HydrophobicContact CD2-CE1 4.23Å; L349-F463 HydrophobicContact CD2-CE2 4.43Å; L349-F463 HydrophobicContact CD2-CG 4.12Å; L349-F463 HydrophobicContact CD2-CZ 4.41Å; L349-F463 HydrophobicContact CG-CD1 4.44Å; L349-F463 HydrophobicContact CG-CD2 4.48Å; L349-F463 HydrophobicContact CG-CE1 4.1Å; L349-F463 HydrophobicContact CG-CE2 4.14Å; L349-F463 HydrophobicContact CG-CZ 3.94Å; L349-F463 WeakPolarHBondContact O-CE2 3.35Å; L349-V471 HydrophobicContact CD2-CG2 4.19Å; L349-A473 HydrophobicContact CD1-CB 4.07Å; L349-A473 HydrophobicContact CD2-CB 4.22Å; L349-A473 HydrophobicContact CG-CB 4.48Å; L349-K513 WeakPolarHBondContact CA-O 3.33Å; L349-V514 HydrophobicContact CD1-CB 4.48Å; L349-V514 HydrophobicContact CD1-CG1 4.44Å; L349-V514 HydrophobicContact CD1-CG2 3.8Å
350S98.8Very high97.6Very high1 Ų115.6 Ų15.61%0.0079%0.091CC..EExtended strand (participates in β ladder)trans-143.6145.9-17357.60000113.3E348 Q352 F512 K513E348-S350 WeakPolarHBondContact OE1-CB 3.29Å; E348-S350 PolarHBondContact OE1-OG 3.39Å; S350-Q352 PolarHBondContact OG-NE2 2.86Å; S350-F512 WeakPolarHBondContact O-CA 3.25Å; S350-K513 PolarHBondContact N-O 2.89Å; S350-K513 PolarHBondContact O-N 3.35Å
351V98.8Very high97.6Very high0 Ų017.7 Ų17.70%010%0.102CC..EExtended strand (participates in β ladder)trans-66.8136.9164.6-178.70000108.2T331 M333 I377 W461 F463 F512T331-V351 WeakPolarHBondContact CB-O 3.4Å; T331-V351 WeakPolarHBondContact O-CB 3.47Å; T331-V351 VanDerWaalsContact O-CG1 3.25Å; T331-V351 WeakPolarHBondContact O-CG1 3.43Å; T331-V351 PolarHBondContact OG1-O 3.39Å; M333-V351 HydrophobicContact CB-CG2 4.25Å; M333-V351 PolarHBondContact O-N 2.87Å; V351-I377 HydrophobicContact CG1-CD1 4.18Å; V351-W461 HydrophobicContact CG1-CE3 4.35Å; V351-W461 HydrophobicContact CG1-CH2 3.99Å; V351-W461 HydrophobicContact CG1-CZ2 4.43Å; V351-W461 HydrophobicContact CG1-CZ3 3.93Å; V351-W461 HydrophobicContact CG2-CD2 4.13Å; V351-W461 HydrophobicContact CG2-CE3 3.67Å; V351-W461 HydrophobicContact CG2-CZ3 4Å; V351-F463 HydrophobicContact CG2-CZ 4.49Å; V351-F512 HydrophobicContact CG2-CD1 4.26Å; V351-F512 HydrophobicContact CG2-CE1 3.86Å
352Q98.6Very high97.6Very high3 Ų314.4 Ų14.41%0.0149%0.088CC..EExtended strand (participates in β ladder)trans-114.5-45.3179.7-65.1-63.3-43.700112.1S350 N511 K513 S630 W664S350-Q352 PolarHBondContact OG-NE2 2.86Å; Q352-N511 HydrophobicContact CB-CB 4.16Å; Q352-N511 WeakPolarHBondContact CB-O 3.44Å; Q352-N511 WeakPolarHBondContact CB-OD1 3.44Å; Q352-N511 PolarHBondContact N-O 2.69Å; Q352-K513 HydrophobicContact CG-CB 3.62Å; Q352-S630 VanDerWaalsContact CB-OG 3.24Å; Q352-S630 WeakPolarHBondContact CB-OG 3.4Å; Q352-W664 HydrophobicContact CG-CE3 4.44Å; Q352-W664 HydrophobicContact CG-CZ3 4.11Å
353E98.3Very high97.5Very high0 Ų012.2 Ų12.20%06%0.064CC..EExtended strand (participates in β ladder)trans-155.9150.2-178.4-172.455.2-77.100111.3L371 D372 S373 I510 N511 W613 S631E353-L371 HydrophobicContact CG-CD2 4.21Å; E353-D372 PolarHBondContact OE1-N 2.91Å; E353-D372 VanDerWaalsContact OE1-N 3.1Å; E353-S373 VanDerWaalsContact CD-OG 3.29Å; E353-S373 VanDerWaalsContact OE1-CB 3.29Å; E353-S373 WeakPolarHBondContact OE1-CB 3.2Å; E353-S373 PolarHBondContact OE1-N 2.83Å; E353-S373 PolarHBondContact OE1-OG 3.12Å; E353-S373 VanDerWaalsContact OE2-CB 3.32Å; E353-S373 WeakPolarHBondContact OE2-CB 3.41Å; E353-S373 PolarHBondContact OE2-OG 3.14Å; E353-I510 WeakPolarHBondContact O-CA 3.47Å; E353-N511 HydrophobicContact CB-CB 4.38Å; E353-N511 PolarHBondContact N-O 2.89Å; E353-N511 PolarHBondContact O-N 3.46Å; E353-W613 HydrophobicContact CB-CH2 4.22Å; E353-W613 HydrophobicContact CB-CZ2 3.74Å; E353-W613 HydrophobicContact CG-CH2 4.01Å; E353-W613 HydrophobicContact CG-CZ2 3.3Å; E353-S631 VanDerWaalsContact OE2-CB 3.27Å; E353-S631 WeakPolarHBondContact OE2-CB 3.37Å; E353-S631 PolarHBondContact OE2-OG 3.01Å
354A97.9Very high97.1Very high0 Ų08.8 Ų8.80%05%0.048CC..EExtended strand (participates in β ladder)trans-124.9127.716200000107.7D372 I377 Y459 W461 F509A354-D372 HydrophobicContact CB-CB 4.13Å; A354-D372 VanDerWaalsContact O-CB 3.3Å; A354-D372 WeakPolarHBondContact O-CB 3.35Å; A354-D372 PolarHBondContact O-N 3.41Å; A354-I377 HydrophobicContact CB-CD1 4.08Å; A354-Y459 HydrophobicContact CB-CE2 4.3Å; A354-W461 HydrophobicContact CB-CH2 4Å; A354-W461 HydrophobicContact CB-CZ2 4.22Å; A354-F509 CarbonylContact C-O 3.57Å
355M96.9Very high96.9Very high1 Ų17.6 Ų7.61%0.0054%0.044CC..EExtended strand (participates in β ladder)trans-127.2142.5-175.3176.9177.377.700110.6V357 F370 L371 H508 F509 M611 W613 A614M355-V357 HydrophobicContact CE-CG2 4Å; M355-V357 HydrophobicContact CG-CG2 4.12Å; M355-V357 HydrophobicContact SD-CG2 4.03Å; M355-F370 CarbonylContact C-O 3.57Å; M355-F370 WeakPolarHBondContact CA-O 3.39Å; M355-F370 VanDerWaalsContact CG-O 3.3Å; M355-F370 WeakPolarHBondContact CG-O 3.45Å; M355-L371 HydrophobicContact CB-CD2 3.9Å; M355-L371 HydrophobicContact CG-CD2 3.72Å; M355-L371 HydrophobicContact SD-CD2 3.65Å; M355-H508 CarbonylContact O-C 3.07Å; M355-H508 WeakPolarHBondContact O-CA 3.48Å; M355-F509 HydrophobicContact CB-CB 4.29Å; M355-F509 HydrophobicContact CE-CB 3.8Å; M355-F509 HydrophobicContact CE-CD1 4.44Å; M355-F509 HydrophobicContact CE-CD2 3.23Å; M355-F509 HydrophobicContact CE-CE2 3.8Å; M355-F509 HydrophobicContact CE-CG 3.6Å; M355-F509 PolarHBondContact N-O 3.5Å; M355-F509 PolarHBondContact O-N 3.42Å; M355-M611 HydrophobicContact CE-CB 4.14Å; M355-M611 HydrophobicContact CE-CG 4.46Å; M355-M611 HydrophobicContact CE-SD 4.02Å; M355-M611 HydrophobicContact SD-CB 3.44Å; M355-M611 WeakPolarHBondContact SD-CB 3.36Å; M355-M611 HydrophobicContact SD-CE 3.92Å; M355-M611 HydrophobicContact SD-CG 3.97Å; M355-M611 HydrophobicContact SD-SD 3.43Å; M355-W613 HydrophobicContact CB-CH2 3.73Å; M355-W613 HydrophobicContact CB-CZ2 3.87Å; M355-W613 HydrophobicContact CE-CH2 4.32Å; M355-W613 HydrophobicContact CE-CZ2 4.5Å; M355-W613 HydrophobicContact SD-CZ2 4.23Å; M355-A614 HydrophobicContact CE-CB 3.69Å
356S96.5Very high96.8Very high2 Ų211.5 Ų11.51%0.0146%0.064CC..EExtended strand (participates in β ladder)trans-132129.4166.952.60000111.6Y358 K369 F370 T507S356-Y358 WeakPolarHBondContact OG-CE2 3.34Å; S356-K369 CarbonylContact O-C 3.52Å; S356-K369 VanDerWaalsContact O-CA 3.29Å; S356-K369 WeakPolarHBondContact O-CA 3.42Å; S356-F370 PolarHBondContact N-O 2.8Å; S356-F370 PolarHBondContact O-N 3.13Å; S356-T507 VanDerWaalsContact CA-O 3.31Å; S356-T507 WeakPolarHBondContact CA-O 3.4Å
357V97Very high96.4Very high31 Ų3114.5 Ų14.519%0.1888%0.08CC..EExtended strand (participates in β ladder)trans-116.2118.9180175.70000108.6M355 K369 H506 T507 M611M355-V357 HydrophobicContact CE-CG2 4Å; M355-V357 HydrophobicContact CG-CG2 4.12Å; M355-V357 HydrophobicContact SD-CG2 4.03Å; V357-K369 HydrophobicContact CG1-CG 4.18Å; V357-K369 HydrophobicContact CG2-CB 4.48Å; V357-K369 HydrophobicContact CG2-CG 4.26Å; V357-H506 CarbonylContact O-C 3.56Å; V357-H506 WeakPolarHBondContact O-CA 2.85Å; V357-H506 WeakPolarHBondContact O-CB 3.35Å; V357-T507 PolarHBondContact N-O 2.71Å; V357-T507 VanDerWaalsContact N-O 3.16Å; V357-T507 PolarHBondContact O-N 2.99Å; V357-M611 HydrophobicContact CG2-SD 4.44Å
358Y97.4Very high96.3Very high14 Ų1414.1 Ų14.16%0.0558%0.078CC..EExtended strand (participates in β ladder)trans-101.2154.2-172.2-71.2-102.1000113.5S356 T368 F370 Y457 N504 I505 H506S356-Y358 WeakPolarHBondContact OG-CE2 3.34Å; Y358-T368 HydrophobicContact CD2-CG2 3.62Å; Y358-T368 HydrophobicContact CE2-CG2 4.06Å; Y358-T368 HydrophobicContact CG-CG2 4.25Å; Y358-T368 PolarHBondContact N-O 2.73Å; Y358-F370 AromaticContact CE2-CD2 3.78Å; Y358-F370 HydrophobicContact CE2-CD2 3.78Å; Y358-F370 AromaticContact CE2-CE2 3.99Å; Y358-F370 HydrophobicContact CE2-CE2 3.99Å; Y358-Y457 WeakPolarHBondContact OH-CE2 3.45Å; Y358-N504 HydrophobicContact CD1-CB 4.01Å; Y358-I505 CarbonylContact C-O 3.59Å; Y358-I505 WeakPolarHBondContact CA-O 3.47Å; Y358-H506 HydrophobicContact CD1-CB 3.62Å; Y358-H506 AromaticContact CD1-CG 3.9Å; Y358-H506 AromaticContact CD1-ND1 3.99Å; Y358-H506 HydrophobicContact CD2-CB 4.14Å; Y358-H506 HydrophobicContact CE1-CB 3.86Å; Y358-H506 AromaticContact CE1-CG 3.64Å; Y358-H506 AromaticContact CE1-ND1 3.66Å; Y358-H506 HydrophobicContact CE2-CB 4.36Å; Y358-H506 HydrophobicContact CG-CB 3.79Å
359G96.7Very high96.2Very high16 Ų1614.2 Ų14.217%0.1658%0.079CC..  trans-113.9134.616400000111.7N504 I505G359-N504 WeakPolarHBondContact O-CB 3.42Å; G359-N504 PolarHBondContact O-ND2 2.79Å; G359-I505 PolarHBondContact N-O 2.74Å
360S96.7Very high96.1Very high2 Ų214.8 Ų14.81%0.0148%0.081CC..  trans-159.9171.2175.3-169.10000110.1T362 M365 I366 N504S360-T362 PolarHBondContact OG-N 3.37Å; S360-T362 VanDerWaalsContact OG-N 3.11Å; S360-T362 PolarHBondContact OG-OG1 2.88Å; S360-T362 VanDerWaalsContact OG-OG1 3.12Å; S360-M365 VanDerWaalsContact CB-CB 3.43Å; S360-I366 WeakPolarHBondContact O-CB 3.39Å; S360-I366 WeakPolarHBondContact O-CD1 3.25Å; S360-I366 WeakPolarHBondContact O-CG1 3.45Å; S360-N504 WeakPolarHBondContact CB-ND2 3.45Å; S360-N504 PolarHBondContact OG-ND2 3.14Å
361I95.9Very high96Very high52 Ų5214.7 Ų14.727%0.2678%0.08SC..SBendtrans-102.9-16.4161.987.4-163.5000112.6V487 D488 N490 Y493I361-V487 HydrophobicContact CD1-CG2 3.58Å; I361-V487 HydrophobicContact CG1-CG2 3.82Å; I361-D488 WeakPolarHBondContact CD1-O 3.42Å; I361-N490 HydrophobicContact CD1-CB 4.46Å; I361-N490 VanDerWaalsContact CD1-OD1 3.32Å; I361-N490 WeakPolarHBondContact CD1-OD1 3.46Å; I361-N490 WeakPolarHBondContact CG1-OD1 3.44Å; I361-Y493 HydrophobicContact CG2-CD2 3.39Å; I361-Y493 HydrophobicContact CG2-CE2 3.24Å; I361-Y493 HydrophobicContact CG2-CG 4.44Å
362T96.4Very high96Very high3 Ų315.1 Ų15.12%0.0188%0.082CC..SBendtrans-75.3137.4177.369.50000109.5E234 L253 S360 G364 M365 I366 S484 V487E234-T362 WeakPolarHBondContact OE1-CB 3.26Å; E234-T362 PolarHBondContact OE1-OG1 2.86Å; L253-T362 HydrophobicContact CD2-CG2 4.5Å; S360-T362 PolarHBondContact OG-N 3.37Å; S360-T362 VanDerWaalsContact OG-N 3.11Å; S360-T362 PolarHBondContact OG-OG1 2.88Å; S360-T362 VanDerWaalsContact OG-OG1 3.12Å; T362-G364 VanDerWaalsContact C-N 3.26Å; T362-G364 PolarHBondContact O-N 3.41Å; T362-M365 PolarHBondContact O-N 2.79Å; T362-M365 VanDerWaalsContact O-N 3.1Å; T362-I366 WeakPolarHBondContact O-CB 3.46Å; T362-I366 PolarHBondContact O-N 3.12Å; T362-S484 WeakPolarHBondContact OG1-CB 3.46Å; T362-V487 HydrophobicContact CG2-CG2 3.95Å
363P93.9Very high95.9Very high7 Ų715 Ų155%0.0458%0.082CC..Hα-helixtrans-63.3-29.9-171.825.8-34.2000113.6W216 E234 L253 Y258 M365W216-P363 HydrophobicContact CD2-CB 3.72Å; W216-P363 HydrophobicContact CD2-CG 3.98Å; W216-P363 VanDerWaalsContact CE2-CB 3.42Å; W216-P363 HydrophobicContact CE3-CB 4.13Å; W216-P363 HydrophobicContact CE3-CG 3.85Å; W216-P363 HydrophobicContact CG-CB 4.23Å; W216-P363 HydrophobicContact CH2-CB 4.02Å; W216-P363 HydrophobicContact CH2-CG 3.71Å; W216-P363 HydrophobicContact CZ2-CB 3.59Å; W216-P363 HydrophobicContact CZ2-CG 3.84Å; W216-P363 HydrophobicContact CZ3-CB 4.28Å; W216-P363 HydrophobicContact CZ3-CG 3.71Å; E234-P363 WeakPolarHBondContact OE2-CD 3.36Å; E234-P363 WeakPolarHBondContact OE2-CG 3.37Å; L253-P363 HydrophobicContact CB-CG 4.09Å; L253-P363 HydrophobicContact CD1-CG 4.32Å; L253-P363 HydrophobicContact CD2-CG 4.26Å; L253-P363 HydrophobicContact CG-CG 4.44Å; Y258-P363 HydrophobicContact CE1-CB 4.16Å; Y258-P363 HydrophobicContact CE1-CG 3.82Å; P363-M365 VanDerWaalsContact C-N 3.32Å; P363-M365 PolarHBondContact O-N 3.35Å
364G88.8Confident95.8Very high1 Ų115 Ų151%0.018%0.082CC..Hα-helixtrans-63.8-32.917500000113.7E234 T362 T368E234-G364 WeakPolarHBondContact OE2-CA 3.4Å; E234-G364 PolarHBondContact OE2-N 3.43Å; T362-G364 VanDerWaalsContact C-N 3.26Å; T362-G364 PolarHBondContact O-N 3.41Å; G364-T368 PolarHBondContact O-OG1 2.94Å
365M93.2Very high95.6Very high0 Ų016.2 Ų16.20%09%0.088CC..Hα-helixtrans-108.1-21.3-177.4-72.4-66.4122.600114.1F201 S360 T362 P363 L367 T368 S482F201-M365 HydrophobicContact CD1-CE 3.87Å; F201-M365 HydrophobicContact CE1-CE 3.79Å; S360-M365 VanDerWaalsContact CB-CB 3.43Å; T362-M365 PolarHBondContact O-N 2.79Å; T362-M365 VanDerWaalsContact O-N 3.1Å; P363-M365 VanDerWaalsContact C-N 3.32Å; P363-M365 PolarHBondContact O-N 3.35Å; M365-L367 VanDerWaalsContact C-N 3.28Å; M365-L367 PolarHBondContact O-N 3.13Å; M365-T368 HydrophobicContact CE-CG2 4.47Å; M365-T368 WeakPolarHBondContact O-CB 3.33Å; M365-T368 PolarHBondContact O-N 3.29Å; M365-T368 HydrophobicContact SD-CG2 4.23Å; M365-S482 PolarHBondContact SD-OG 2.79Å; M365-S482 VanDerWaalsContact SD-OG 3.41Å
366I94.6Very high95.5Very high82 Ų8216.1 Ų16.142%0.4219%0.088SC..Hα-helixtrans-63.5-31.9-175-169.2168.6000113.4S360 T362S360-I366 WeakPolarHBondContact O-CB 3.39Å; S360-I366 WeakPolarHBondContact O-CD1 3.25Å; S360-I366 WeakPolarHBondContact O-CG1 3.45Å; T362-I366 WeakPolarHBondContact O-CB 3.46Å; T362-I366 PolarHBondContact O-N 3.12Å
367L91.6Very high95.5Very high64 Ų6416 Ų1634%0.3359%0.087SC..THydrogen-bonded Turntrans-96.7-0.4175.3-65178.6000112.4P205 V208 M365 K369P205-L367 VanDerWaalsContact CD-O 3.24Å; P205-L367 WeakPolarHBondContact CD-O 3.45Å; V208-L367 HydrophobicContact CG1-CD1 3.86Å; M365-L367 VanDerWaalsContact C-N 3.28Å; M365-L367 PolarHBondContact O-N 3.13Å; L367-K369 PolarHBondContact O-N 2.75Å; L367-K369 VanDerWaalsContact O-N 3.11Å
368T96Very high95.5Very high1 Ų114.6 Ų14.61%0.0068%0.078CC..  trans-69114.6-166.8-74.50000112.2M204 Y358 G364 M365 F370M204-T368 CarbonylContact O-C 2.98Å; M204-T368 WeakPolarHBondContact O-CA 3.45Å; Y358-T368 HydrophobicContact CD2-CG2 3.62Å; Y358-T368 HydrophobicContact CE2-CG2 4.06Å; Y358-T368 HydrophobicContact CG-CG2 4.25Å; Y358-T368 PolarHBondContact N-O 2.73Å; G364-T368 PolarHBondContact O-OG1 2.94Å; M365-T368 HydrophobicContact CE-CG2 4.47Å; M365-T368 WeakPolarHBondContact O-CB 3.33Å; M365-T368 PolarHBondContact O-N 3.29Å; M365-T368 HydrophobicContact SD-CG2 4.23Å; T368-F370 HydrophobicContact CG2-CD2 3.72Å; T368-F370 HydrophobicContact CG2-CE1 4.18Å; T368-F370 HydrophobicContact CG2-CE2 3.27Å; T368-F370 HydrophobicContact CG2-CG 4.33Å; T368-F370 HydrophobicContact CG2-CZ 3.53Å
369K96.6Very high95.3Very high17 Ų1715 Ų157%0.0748%0.08CC..EExtended strand (participates in β ladder)trans-134.5104.3175.1-56.7-177-175.688.10107.1M204 S356 V357 L367 L601 E607 M611 Q636 M639M204-K369 PolarHBondContact O-N 2.59Å; S356-K369 CarbonylContact O-C 3.52Å; S356-K369 VanDerWaalsContact O-CA 3.29Å; S356-K369 WeakPolarHBondContact O-CA 3.42Å; V357-K369 HydrophobicContact CG1-CG 4.18Å; V357-K369 HydrophobicContact CG2-CB 4.48Å; V357-K369 HydrophobicContact CG2-CG 4.26Å; L367-K369 PolarHBondContact O-N 2.75Å; L367-K369 VanDerWaalsContact O-N 3.11Å; K369-L601 HydrophobicContact CD-CD2 4.38Å; K369-E607 HydrophobicContact CD-CG 4.24Å; K369-E607 WeakPolarHBondContact CE-OE1 3.31Å; K369-E607 IonicContact NZ-OE1 2.86Å; K369-E607 PolarHBondContact NZ-OE1 2.96Å; K369-M611 HydrophobicContact CB-CE 4.47Å; K369-M611 HydrophobicContact CD-CE 4.08Å; K369-Q636 PolarHBondContact O-NE2 3.31Å; K369-Q636 PolarHBondContact O-OE1 2.85Å; K369-M639 HydrophobicContact CB-CE 3.92Å; K369-M639 HydrophobicContact CB-SD 4.41Å; K369-M639 WeakPolarHBondContact O-CE 3.41Å
370F97.1Very high95.2Very high13 Ų1315.2 Ų15.26%0.0578%0.076CC..EExtended strand (participates in β ladder)trans-89.7131.1176.6-65.7-61.1000110.7F201 M204 M355 S356 Y358 T368 I375 Q636F201-F370 HydrophobicContact CE1-CE2 4.45Å; F201-F370 HydrophobicContact CE1-CZ 4.07Å; F201-F370 HydrophobicContact CZ-CE2 4.24Å; F201-F370 AromaticContact CZ-CZ 3.85Å; F201-F370 HydrophobicContact CZ-CZ 3.85Å; M204-F370 HydrophobicContact CB-CD1 4.15Å; M204-F370 HydrophobicContact CB-CE1 4.1Å; M204-F370 HydrophobicContact CE-CE1 4.47Å; M204-F370 HydrophobicContact CG-CD1 4.19Å; M204-F370 HydrophobicContact CG-CE1 3.88Å; M204-F370 HydrophobicContact SD-CD1 4.12Å; M204-F370 HydrophobicContact SD-CE1 4.2Å; M355-F370 CarbonylContact C-O 3.57Å; M355-F370 WeakPolarHBondContact CA-O 3.39Å; M355-F370 VanDerWaalsContact CG-O 3.3Å; M355-F370 WeakPolarHBondContact CG-O 3.45Å; S356-F370 PolarHBondContact N-O 2.8Å; S356-F370 PolarHBondContact O-N 3.13Å; Y358-F370 AromaticContact CE2-CD2 3.78Å; Y358-F370 HydrophobicContact CE2-CD2 3.78Å; Y358-F370 AromaticContact CE2-CE2 3.99Å; Y358-F370 HydrophobicContact CE2-CE2 3.99Å; T368-F370 HydrophobicContact CG2-CD2 3.72Å; T368-F370 HydrophobicContact CG2-CE1 4.18Å; T368-F370 HydrophobicContact CG2-CE2 3.27Å; T368-F370 HydrophobicContact CG2-CG 4.33Å; T368-F370 HydrophobicContact CG2-CZ 3.53Å; F370-I375 HydrophobicContact CD1-CD1 4.44Å; F370-Q636 VanDerWaalsContact CA-OE1 3.26Å
371L97.6Very high95.2Very high0 Ų015.1 Ų15.10%08%0.076CC..EExtended strand (participates in β ladder)trans-114.795.6166.4-66.9178.2000107.1E353 M355 S373 S374 M611 W613 Q636 M639E353-L371 HydrophobicContact CG-CD2 4.21Å; M355-L371 HydrophobicContact CB-CD2 3.9Å; M355-L371 HydrophobicContact CG-CD2 3.72Å; M355-L371 HydrophobicContact SD-CD2 3.65Å; L371-S373 VanDerWaalsContact C-N 3.28Å; L371-S373 PolarHBondContact O-N 2.62Å; L371-S374 WeakPolarHBondContact O-CB 3.36Å; L371-S374 PolarHBondContact O-N 3.01Å; L371-S374 VanDerWaalsContact O-N 3.15Å; L371-M611 HydrophobicContact CD2-CB 4.37Å; L371-W613 HydrophobicContact CD2-CZ2 4.46Å; L371-Q636 HydrophobicContact CB-CB 4.3Å; L371-M639 HydrophobicContact CD1-CE 3.62Å; L371-M639 HydrophobicContact CD1-CG 4.49Å; L371-M639 HydrophobicContact CG-CE 3.72Å
372D97.5Very high95.1Very high8 Ų815.1 Ų15.14%0.0437%0.074CC..G310 helixtrans-69.1-25.3-163.9-70.3-22.4000112.9E353 A354 S374 I375 G376 I377 I454 Y459E353-D372 PolarHBondContact OE1-N 2.91Å; E353-D372 VanDerWaalsContact OE1-N 3.1Å; A354-D372 HydrophobicContact CB-CB 4.13Å; A354-D372 VanDerWaalsContact O-CB 3.3Å; A354-D372 WeakPolarHBondContact O-CB 3.35Å; A354-D372 PolarHBondContact O-N 3.41Å; D372-S374 PolarHBondContact O-N 2.88Å; D372-I375 CarbonylContact O-C 3.57Å; D372-I375 WeakPolarHBondContact O-CA 3.49Å; D372-I375 WeakPolarHBondContact O-CB 3.29Å; D372-I375 PolarHBondContact O-N 3.18Å; D372-G376 PolarHBondContact O-N 2.85Å; D372-I377 HydrophobicContact CB-CD1 4.28Å; D372-I377 HydrophobicContact CB-CG1 3.73Å; D372-I377 PolarHBondContact O-N 3.43Å; D372-I454 HydrophobicContact CB-CD1 3.75Å; D372-Y459 VanDerWaalsContact OD2-CE2 3.32Å; D372-Y459 WeakPolarHBondContact OD2-CE2 3.19Å
373S96.6Very high95.1Very high1 Ų115.9 Ų15.91%0.0078%0.078CC..G310 helixtrans-61.8-34.3175.379.60000111.6L330 E353 L371 I375 G376 S631L330-S373 WeakPolarHBondContact CD1-O 3.15Å; L330-S373 WeakPolarHBondContact CG-O 3.05Å; E353-S373 VanDerWaalsContact CD-OG 3.29Å; E353-S373 VanDerWaalsContact OE1-CB 3.29Å; E353-S373 WeakPolarHBondContact OE1-CB 3.2Å; E353-S373 PolarHBondContact OE1-N 2.83Å; E353-S373 PolarHBondContact OE1-OG 3.12Å; E353-S373 VanDerWaalsContact OE2-CB 3.32Å; E353-S373 WeakPolarHBondContact OE2-CB 3.41Å; E353-S373 PolarHBondContact OE2-OG 3.14Å; L371-S373 VanDerWaalsContact C-N 3.28Å; L371-S373 PolarHBondContact O-N 2.62Å; S373-I375 PolarHBondContact O-N 3.25Å; S373-G376 PolarHBondContact O-N 3.12Å; S373-S631 PolarHBondContact OG-OG 2.84Å
374S95.8Very high95.2Very high0 Ų015.8 Ų15.80%08%0.077CC..G310 helixtrans-69.8-18.5174.5-64.10000113.6L371 D372 S632 L633 S635 Q636L371-S374 WeakPolarHBondContact O-CB 3.36Å; L371-S374 PolarHBondContact O-N 3.01Å; L371-S374 VanDerWaalsContact O-N 3.15Å; D372-S374 PolarHBondContact O-N 2.88Å; S374-S632 PolarHBondContact OG-O 2.69Å; S374-L633 WeakPolarHBondContact CB-O 3.31Å; S374-L633 PolarHBondContact OG-O 2.83Å; S374-S635 PolarHBondContact OG-N 2.88Å; S374-Q636 WeakPolarHBondContact OG-CB 3.34Å; S374-Q636 PolarHBondContact OG-N 3.35Å
375I94.3Very high95.6Very high25 Ų2517.5 Ų17.513%0.1289%0.087CC..THydrogen-bonded Turntrans-90-34172.5-45.1179.3000109.8M204 F370 D372 S373 F380 I454M204-I375 HydrophobicContact CE-CD1 4.3Å; M204-I375 HydrophobicContact SD-CD1 4.39Å; F370-I375 HydrophobicContact CD1-CD1 4.44Å; D372-I375 CarbonylContact O-C 3.57Å; D372-I375 WeakPolarHBondContact O-CA 3.49Å; D372-I375 WeakPolarHBondContact O-CB 3.29Å; D372-I375 PolarHBondContact O-N 3.18Å; S373-I375 PolarHBondContact O-N 3.25Å; I375-F380 HydrophobicContact CB-CE2 4.48Å; I375-F380 HydrophobicContact CG2-CE2 3.67Å; I375-F380 HydrophobicContact CG2-CZ 4.05Å; I375-I454 HydrophobicContact CD1-CG2 4.44Å
376G95Very high95.6Very high0 Ų019 Ų190%09%0.093CC..  trans108.787.2178.500000111S329 L330 D372 S373 G378 R379 F380S329-G376 WeakPolarHBondContact O-CA 3.24Å; L330-G376 CarbonylContact O-C 3.56Å; L330-G376 WeakPolarHBondContact O-CA 3.38Å; D372-G376 PolarHBondContact O-N 2.85Å; S373-G376 PolarHBondContact O-N 3.12Å; G376-G378 VanDerWaalsContact C-N 3.31Å; G376-G378 PolarHBondContact O-N 3.25Å; G376-R379 WeakPolarHBondContact O-CB 3.32Å; G376-R379 PolarHBondContact O-N 3.32Å; G376-F380 WeakPolarHBondContact O-CD2 3.33Å
377I97.4Very high95.6Very high0 Ų016.7 Ų16.70%09%0.088CC..THydrogen-bonded Turntrans-50.7-53176.5-65.8167.4000110.3L330 V351 A354 D372 R379 F380 T452 I454 W461L330-I377 PolarHBondContact O-N 3.38Å; V351-I377 HydrophobicContact CG1-CD1 4.18Å; A354-I377 HydrophobicContact CB-CD1 4.08Å; D372-I377 HydrophobicContact CB-CD1 4.28Å; D372-I377 HydrophobicContact CB-CG1 3.73Å; D372-I377 PolarHBondContact O-N 3.43Å; I377-R379 VanDerWaalsContact C-N 3.31Å; I377-R379 PolarHBondContact O-N 2.93Å; I377-F380 PolarHBondContact O-N 3.42Å; I377-T452 HydrophobicContact CG2-CG2 3.96Å; I377-T452 WeakPolarHBondContact O-CB 3.34Å; I377-T452 WeakPolarHBondContact O-CG2 3.34Å; I377-I454 HydrophobicContact CB-CD1 4.15Å; I377-I454 HydrophobicContact CG1-CD1 3.9Å; I377-I454 HydrophobicContact CG2-CD1 4.29Å; I377-W461 HydrophobicContact CG2-CZ2 4.11Å
378G96Very high95.8Very high0 Ų019.1 Ų19.10%011%0.106CC..G310 helixtrans-68.7-24.518000000114.5S328 S329 G376 F380 A381 R401S328-G378 WeakPolarHBondContact O-CA 3.5Å; S329-G378 CarbonylContact O-C 3.43Å; G376-G378 VanDerWaalsContact C-N 3.31Å; G376-G378 PolarHBondContact O-N 3.25Å; G378-F380 PolarHBondContact O-N 3.28Å; G378-F380 VanDerWaalsContact O-N 3.13Å; G378-A381 PolarHBondContact O-N 2.58Å; G378-R401 WeakPolarHBondContact O-CD 3.48Å; G378-R401 PolarHBondContact O-NE 2.79Å; G378-R401 PolarHBondContact O-NH1 2.87Å
379R93.8Very high95.8Very high23 Ų2321.1 Ų21.19%0.08712%0.117CC..G310 helixtrans-52.6-35.6174.2179.2177178.4166.7-0.4111.2S329 G376 I377 R401 I403 D404S329-R379 PolarHBondContact O-N 3.29Å; G376-R379 WeakPolarHBondContact O-CB 3.32Å; G376-R379 PolarHBondContact O-N 3.32Å; I377-R379 VanDerWaalsContact C-N 3.31Å; I377-R379 PolarHBondContact O-N 2.93Å; R379-R401 PolarHBondContact O-NH1 3.05Å; R379-I403 HydrophobicContact CB-CD1 4.43Å; R379-I403 HydrophobicContact CB-CG2 3.89Å; R379-I403 HydrophobicContact CG-CG2 3.53Å; R379-D404 IonicContact CZ-OD2 2.72Å; R379-D404 IonicContact NH1-OD2 2.96Å; R379-D404 PolarHBondContact NH1-OD2 3Å; R379-D404 VanDerWaalsContact NH2-CB 3.34Å; R379-D404 IonicContact NH2-OD2 3.67Å; R379-D404 PolarHBondContact NH2-OD2 2.87Å
380F95Very high95.8Very high20 Ų2020.6 Ų20.69%0.08812%0.115CC..G310 helixtrans-97.714.1-174.3-61-74.2000115.3I375 G376 I377 G378 H382 T452 A453 I454 M749I375-F380 HydrophobicContact CB-CE2 4.48Å; I375-F380 HydrophobicContact CG2-CE2 3.67Å; I375-F380 HydrophobicContact CG2-CZ 4.05Å; G376-F380 WeakPolarHBondContact O-CD2 3.33Å; I377-F380 PolarHBondContact O-N 3.42Å; G378-F380 PolarHBondContact O-N 3.28Å; G378-F380 VanDerWaalsContact O-N 3.13Å; F380-H382 PolarHBondContact O-CD2 3.39Å; F380-H382 PolarHBondContact O-N 2.81Å; F380-T452 WeakPolarHBondContact O-CA 3.12Å; F380-A453 WeakPolarHBondContact CB-O 3.32Å; F380-A453 WeakPolarHBondContact CD1-O 3.35Å; F380-A453 WeakPolarHBondContact CG-O 3.33Å; F380-A453 PolarHBondContact O-N 2.98Å; F380-I454 HydrophobicContact CB-CG1 4.07Å; F380-I454 HydrophobicContact CD2-CB 4.22Å; F380-I454 HydrophobicContact CD2-CG1 3.87Å; F380-I454 HydrophobicContact CD2-CG2 3.99Å; F380-I454 HydrophobicContact CE2-CG2 4.09Å; F380-I454 HydrophobicContact CG-CG1 4.24Å; F380-M749 HydrophobicContact CE1-CE 3.99Å; F380-M749 HydrophobicContact CZ-CE 4.37Å
381A95.4Very high95.8Very high0 Ų021.2 Ų21.20%012%0.12CC..BIsolated β-bridgetrans-74.792.5171.800000110.9L327 G378 R401 T450 I451 T452L327-A381 HydrophobicContact CD2-CB 3.84Å; G378-A381 PolarHBondContact O-N 2.58Å; A381-R401 VanDerWaalsContact O-CZ 3.24Å; A381-R401 PolarHBondContact O-NH1 3.43Å; A381-R401 PolarHBondContact O-NH2 2.93Å; A381-T450 WeakPolarHBondContact CB-OG1 3.4Å; A381-I451 WeakPolarHBondContact CA-O 3.27Å; A381-T452 HydrophobicContact CB-CG2 3.89Å
382H94.1Very high95.5Very high52 Ų5223.3 Ų23.324%0.24113%0.129CC..  trans-86.3179.8-176.1-67.8-66.5000112.8F380 L384 F411 S414F380-H382 PolarHBondContact O-CD2 3.39Å; F380-H382 PolarHBondContact O-N 2.81Å; H382-L384 PolarHBondContact O-N 3.3Å; H382-F411 AromaticContact ND1-CE1 3.92Å; H382-S414 WeakPolarHBondContact O-CA 3.24Å
383E96.1Very high95.3Very high20 Ų2024.5 Ų24.59%0.09314%0.14CC..  trans-63118.1179.2-175.3173.5-173.800111.2R412 N413 Y742 N743 G744E383-R412 WeakPolarHBondContact CA-O 3.39Å; E383-R412 VanDerWaalsContact CB-O 3.32Å; E383-R412 WeakPolarHBondContact CB-O 3.32Å; E383-R412 WeakPolarHBondContact CG-O 3.25Å; E383-N413 HydrophobicContact CG-CB 4.02Å; E383-N413 PolarHBondContact OE1-ND2 3.27Å; E383-Y742 HydrophobicContact CB-CE2 4.16Å; E383-Y742 HydrophobicContact CG-CD2 4.13Å; E383-Y742 HydrophobicContact CG-CE2 4.02Å; E383-N743 PolarHBondContact OE1-N 2.87Å; E383-N743 VanDerWaalsContact OE1-N 3.13Å; E383-N743 PolarHBondContact OE1-ND2 3.12Å; E383-N743 VanDerWaalsContact OE1-ND2 3.1Å; E383-N743 VanDerWaalsContact OE2-C 3.24Å; E383-N743 WeakPolarHBondContact OE2-CA 3.42Å; E383-N743 WeakPolarHBondContact OE2-CB 3.4Å; E383-N743 PolarHBondContact OE2-N 3.19Å; E383-G744 WeakPolarHBondContact OE2-CA 3.5Å; E383-G744 PolarHBondContact OE2-N 3.35Å
384L97.1Very high95.2Very high4 Ų424.6 Ų24.62%0.02114%0.14CC..  trans-72.5130.2176.3-59173.9000110.2H382 R386 D389 Y396 N413 C416 I451H382-L384 PolarHBondContact O-N 3.3Å; L384-R386 PolarHBondContact O-N 3.44Å; L384-D389 HydrophobicContact CB-CB 4.17Å; L384-D389 HydrophobicContact CD2-CB 4.24Å; L384-Y396 HydrophobicContact CB-CD1 4.35Å; L384-Y396 HydrophobicContact CB-CE1 3.97Å; L384-N413 VanDerWaalsContact CB-O 3.24Å; L384-N413 WeakPolarHBondContact CB-O 3.4Å; L384-N413 VanDerWaalsContact CG-O 3.22Å; L384-N413 WeakPolarHBondContact CG-O 3.35Å; L384-N413 PolarHBondContact N-O 2.82Å; L384-C416 HydrophobicContact CD1-CB 3.86Å; L384-I451 HydrophobicContact CD2-CB 3.63Å; L384-I451 HydrophobicContact CD2-CD1 3.76Å; L384-I451 HydrophobicContact CD2-CG1 3.5Å; L384-I451 VanDerWaalsContact CD2-CG1 3.5Å
385V96.1Very high95.3Very high37 Ų3726.1 Ų26.122%0.22415%0.15CC..  trans-75.9112.8-178.6-176.70000109.9G387 V388 D389 F740 Y742V385-G387 PolarHBondContact O-N 3.29Å; V385-V388 HydrophobicContact CB-CB 4.1Å; V385-V388 HydrophobicContact CG1-CB 3.93Å; V385-V388 HydrophobicContact CG1-CG2 3.79Å; V385-V388 PolarHBondContact O-N 2.89Å; V385-V388 VanDerWaalsContact O-N 3.07Å; V385-D389 PolarHBondContact N-OD2 3.31Å; V385-D389 PolarHBondContact O-N 2.85Å; V385-F740 HydrophobicContact CG1-CE2 4.17Å; V385-F740 HydrophobicContact CG1-CZ 4.28Å; V385-Y742 HydrophobicContact CG2-CD2 4.15Å; V385-Y742 HydrophobicContact CG2-CE2 3.7Å
386R94.7Very high95.4Very high33 Ų3326.2 Ų26.213%0.12515%0.149CC..BIsolated β-bridgetrans-60.3125.2-179.3-175.7-175.6-65.7-105.419112.5L384 V388 Y392 Y396 E738L384-R386 PolarHBondContact O-N 3.44Å; R386-V388 VanDerWaalsContact C-N 3.3Å; R386-Y392 WeakPolarHBondContact CD-O 3.13Å; R386-Y392 HydrophobicContact CG-CD1 4.32Å; R386-Y392 HydrophobicContact CG-CD2 3.83Å; R386-Y392 HydrophobicContact CG-CE1 4.46Å; R386-Y392 HydrophobicContact CG-CE2 4.02Å; R386-Y392 HydrophobicContact CG-CG 4.01Å; R386-Y392 PolarHBondContact NH1-O 2.98Å; R386-Y396 VanDerWaalsContact CA-OH 3.31Å; R386-Y396 WeakPolarHBondContact CA-OH 3.32Å; R386-Y396 HydrophobicContact CB-CE2 4.17Å; R386-Y396 HydrophobicContact CG-CE2 3.8Å; R386-E738 IonicContact CZ-OE2 3.6Å; R386-E738 IonicContact NH1-OE2 3.61Å; R386-E738 IonicContact NH2-OE2 2.74Å; R386-E738 PolarHBondContact NH2-OE2 3.4Å; R386-E738 VanDerWaalsContact NH2-OE2 3.13Å
387G93.6Very high95.4Very high32 Ų3227.7 Ų27.733%0.3316%0.156SC..THydrogen-bonded Turntrans85.8-4.2-178.600000114.6V385 C390V385-G387 PolarHBondContact O-N 3.29Å; G387-C390 CarbonylContact C-O 3.56Å; G387-C390 VanDerWaalsContact CA-O 3.24Å; G387-C390 WeakPolarHBondContact CA-O 3.48Å; G387-C390 PolarHBondContact N-O 2.79Å
388V95.1Very high95.4Very high115 Ų11530 Ų3070%0.69717%0.168SC*.THydrogen-bonded Turntrans-114.8-63.9175.6-178.80000109.5V385 R386V385-V388 HydrophobicContact CB-CB 4.1Å; V385-V388 HydrophobicContact CG1-CB 3.93Å; V385-V388 HydrophobicContact CG1-CG2 3.79Å; V385-V388 PolarHBondContact O-N 2.89Å; V385-V388 VanDerWaalsContact O-N 3.07Å; R386-V388 VanDerWaalsContact C-N 3.3Å
389D97.3Very high95.3Very high44 Ų4430.5 Ų30.524%0.23517%0.172CC..THydrogen-bonded Turntrans-75.5-31.1-177.5-64.8-29.4000112.3L384 V385 R449 I451L384-D389 HydrophobicContact CB-CB 4.17Å; L384-D389 HydrophobicContact CD2-CB 4.24Å; V385-D389 PolarHBondContact N-OD2 3.31Å; V385-D389 PolarHBondContact O-N 2.85Å; D389-R449 PolarHBondContact O-NH1 3.01Å; D389-I451 HydrophobicContact CB-CD1 3.72Å
390C97Very high95.4Very high5 Ų532.6 Ų32.63%0.03418%0.181CC..BIsolated β-bridgetrans-141.7159.3173.4-34.60000110.7G387 A394 Y396 C416 F418G387-C390 CarbonylContact C-O 3.56Å; G387-C390 VanDerWaalsContact CA-O 3.24Å; G387-C390 WeakPolarHBondContact CA-O 3.48Å; G387-C390 PolarHBondContact N-O 2.79Å; C390-A394 HydrophobicContact CB-CB 4.15Å; C390-Y396 HydrophobicContact CB-CE1 4.31Å; C390-Y396 WeakPolarHBondContact CB-OH 3.42Å; C390-Y396 PolarHBondContact O-OH 3.01Å; C390-C416 HydrophobicContact CB-CB 3.71Å; C390-C416 WeakPolarHBondContact CB-SG 3.12Å; C390-C416 WeakPolarHBondContact SG-CB 3.49Å; C390-C416 CovalentContact SG-SG 2.01Å; C390-C416 PolarHBondContact SG-SG 2.92Å; C390-F418 HydrophobicContact CB-CD1 4.14Å; C390-F418 HydrophobicContact CB-CE1 3.97Å
391P95.6Very high95.3Very high27 Ų2731.8 Ų31.818%0.17518%0.178CC..  trans-53144.1175.6-27.236.4000112A393 A394 Y396 F418P391-A393 PolarHBondContact O-N 2.82Å; P391-A393 VanDerWaalsContact O-N 3.08Å; P391-A394 WeakPolarHBondContact O-CB 3.33Å; P391-A394 PolarHBondContact O-N 3.15Å; P391-Y396 PolarHBondContact O-OH 3.16Å; P391-F418 HydrophobicContact CG-CD2 3.52Å; P391-F418 HydrophobicContact CG-CE2 3.69Å; P391-F418 HydrophobicContact CG-CG 3.95Å; P391-F418 HydrophobicContact CG-CZ 4.29Å
392Y93.3Very high95.4Very high44 Ų4431.8 Ų31.817%0.17318%0.178CC..THydrogen-bonded Turntrans-54.1-38.6-173.8-160.8-81.4000113.5R386 A394 I737 E738 P739 F740R386-Y392 WeakPolarHBondContact CD-O 3.13Å; R386-Y392 HydrophobicContact CG-CD1 4.32Å; R386-Y392 HydrophobicContact CG-CD2 3.83Å; R386-Y392 HydrophobicContact CG-CE1 4.46Å; R386-Y392 HydrophobicContact CG-CE2 4.02Å; R386-Y392 HydrophobicContact CG-CG 4.01Å; R386-Y392 PolarHBondContact NH1-O 2.98Å; Y392-A394 VanDerWaalsContact C-N 3.29Å; Y392-A394 PolarHBondContact O-N 2.97Å; Y392-I737 HydrophobicContact CD1-CG2 3.56Å; Y392-I737 HydrophobicContact CE1-CB 4.48Å; Y392-I737 HydrophobicContact CE1-CG2 3.13Å; Y392-I737 HydrophobicContact CG-CG2 4.44Å; Y392-E738 WeakPolarHBondContact CE1-O 3.45Å; Y392-E738 VanDerWaalsContact CZ-O 3.25Å; Y392-E738 PolarHBondContact OH-O 3.07Å; Y392-P739 VanDerWaalsContact OH-C 3.27Å; Y392-F740 HydrophobicContact CE2-CD2 4.48Å; Y392-F740 VanDerWaalsContact OH-CA 3.29Å; Y392-F740 WeakPolarHBondContact OH-CA 3.32Å; Y392-F740 PolarHBondContact OH-N 3.42Å
393A91.6Very high95.4Very high33 Ų3329.6 Ų29.627%0.27317%0.168SC..THydrogen-bonded Turntrans-83.88.2-178.700000114.5Y303 K307 P391Y303-A393 HydrophobicContact CD2-CB 4.14Å; Y303-A393 HydrophobicContact CE2-CB 3.92Å; K307-A393 WeakPolarHBondContact CE-O 3.32Å; K307-A393 PolarHBondContact NZ-O 3.21Å; K307-A393 VanDerWaalsContact NZ-O 3.12Å; P391-A393 PolarHBondContact O-N 2.82Å; P391-A393 VanDerWaalsContact O-N 3.08Å
394A95.6Very high95.3Very high2 Ų228.6 Ų28.62%0.01716%0.163CC..PPolyproline II helixtrans-58.8155.5175.800000111.9C390 P391 Y392 Y396 C416 F418C390-A394 HydrophobicContact CB-CB 4.15Å; P391-A394 WeakPolarHBondContact O-CB 3.33Å; P391-A394 PolarHBondContact O-N 3.15Å; Y392-A394 VanDerWaalsContact C-N 3.29Å; Y392-A394 PolarHBondContact O-N 2.97Å; A394-Y396 HydrophobicContact CB-CD2 4.36Å; A394-Y396 HydrophobicContact CB-CE2 3.77Å; A394-C416 HydrophobicContact CB-CB 4.21Å; A394-F418 HydrophobicContact CB-CB 3.89Å; A394-F418 HydrophobicContact CB-CD1 4.25Å; A394-F418 HydrophobicContact CB-CG 4.42Å
395T96.4Very high95Very high33 Ų3329.7 Ų29.720%0.20217%0.17CC..EExtended strand (participates in β ladder)trans-85.6116166.5-61.40000107.7K307 V311 I397 C416 I417K307-T395 PolarHBondContact NZ-OG1 3.06Å; V311-T395 HydrophobicContact CB-CG2 4.46Å; V311-T395 HydrophobicContact CG2-CG2 4.25Å; T395-I397 HydrophobicContact CG2-CG1 4.42Å; T395-C416 CarbonylContact O-C 3.57Å; T395-C416 WeakPolarHBondContact O-CA 3.46Å; T395-I417 PolarHBondContact N-O 2.6Å; T395-I417 PolarHBondContact O-N 2.99Å
396Y96.4Very high94.8Very high27 Ų2730 Ų3011%0.10617%0.174CC..EExtended strand (participates in β ladder)trans-96.2143176.7-67.7-90.5000110.6L384 R386 C390 P391 A394 N413 I415 C416L384-Y396 HydrophobicContact CB-CD1 4.35Å; L384-Y396 HydrophobicContact CB-CE1 3.97Å; R386-Y396 VanDerWaalsContact CA-OH 3.31Å; R386-Y396 WeakPolarHBondContact CA-OH 3.32Å; R386-Y396 HydrophobicContact CB-CE2 4.17Å; R386-Y396 HydrophobicContact CG-CE2 3.8Å; C390-Y396 HydrophobicContact CB-CE1 4.31Å; C390-Y396 WeakPolarHBondContact CB-OH 3.42Å; C390-Y396 PolarHBondContact O-OH 3.01Å; P391-Y396 PolarHBondContact O-OH 3.16Å; A394-Y396 HydrophobicContact CB-CD2 4.36Å; A394-Y396 HydrophobicContact CB-CE2 3.77Å; Y396-N413 WeakPolarHBondContact CB-OD1 3.48Å; Y396-N413 HydrophobicContact CD1-CB 3.69Å; Y396-N413 HydrophobicContact CG-CB 4Å; Y396-I415 CarbonylContact C-O 3.49Å; Y396-I415 WeakPolarHBondContact CA-O 3.41Å; Y396-C416 HydrophobicContact CD1-CB 3.72Å; Y396-C416 HydrophobicContact CE1-CB 3.63Å; Y396-C416 HydrophobicContact CG-CB 4.46Å
397I96.9Very high94.7Very high31 Ų3130.1 Ų30.116%0.15918%0.182CC..EExtended strand (participates in β ladder)trans-130136.5-174.1-53.1176000108.4V311 F325 T395 N413 S414 I415 I417V311-I397 HydrophobicContact CG1-CD1 3.82Å; F325-I397 HydrophobicContact CE1-CD1 4.11Å; F325-I397 HydrophobicContact CE2-CD1 4.19Å; F325-I397 HydrophobicContact CE2-CG2 4.46Å; F325-I397 HydrophobicContact CZ-CD1 3.51Å; F325-I397 HydrophobicContact CZ-CG2 4.35Å; T395-I397 HydrophobicContact CG2-CG1 4.42Å; I397-N413 CarbonylContact O-C 3.52Å; I397-N413 WeakPolarHBondContact O-CA 3.39Å; I397-S414 PolarHBondContact O-N 2.87Å; I397-S414 PolarHBondContact O-OG 2.77Å; I397-I415 HydrophobicContact CB-CB 4.1Å; I397-I415 HydrophobicContact CB-CG2 4.29Å; I397-I415 HydrophobicContact CD1-CG2 4.17Å; I397-I415 HydrophobicContact CG1-CG2 4.49Å; I397-I415 PolarHBondContact N-O 3.19Å; I397-I415 PolarHBondContact O-N 3.36Å; I397-I417 HydrophobicContact CD1-CD1 3.61Å; I397-I417 HydrophobicContact CD1-CG1 4.01Å
398D95.6Very high94.6Very high48 Ų4829.7 Ų29.726%0.25717%0.173SC..EExtended strand (participates in β ladder)trans-89.9150.3176-61.1-9.7000110.7R410 F411 R412 N413D398-R410 HydrophobicContact CB-CG 4.41Å; D398-R410 IonicContact OD2-CZ 3.85Å; D398-R410 IonicContact OD2-NE 2.98Å; D398-R410 PolarHBondContact OD2-NE 2.87Å; D398-R410 IonicContact OD2-NH2 3.96Å; D398-R410 PolarHBondContact OD2-NH2 2.96Å; D398-F411 VanDerWaalsContact CA-O 3.32Å; D398-F411 WeakPolarHBondContact CA-O 3.46Å; D398-R412 WeakPolarHBondContact OD1-CA 3.5Å; D398-N413 PolarHBondContact OD1-N 3.03Å
399T94.9Very high94.4Very high11 Ų1127.8 Ų27.87%0.06716%0.156CC..EExtended strand (participates in β ladder)trans-127156.5175.258.30000111L327 R401 F411 S414 I415L327-T399 HydrophobicContact CB-CG2 4.36Å; L327-T399 HydrophobicContact CD2-CG2 3.83Å; T399-R401 PolarHBondContact OG1-NH2 2.86Å; T399-F411 PolarHBondContact N-O 3.05Å; T399-F411 PolarHBondContact O-N 2.82Å; T399-S414 WeakPolarHBondContact CB-OG 3.26Å; T399-S414 VanDerWaalsContact CG2-OG 3.24Å; T399-S414 WeakPolarHBondContact CG2-OG 3.25Å; T399-S414 PolarHBondContact N-OG 2.87Å; T399-S414 PolarHBondContact OG1-OG 3.15Å; T399-I415 HydrophobicContact CG2-CD1 3.73Å; T399-I415 HydrophobicContact CG2-CG1 4.31Å
400F95Very high94.2Very high66 Ų6631.5 Ų31.529%0.28917%0.167SC..EExtended strand (participates in β ladder)trans-116.7145.5173-65.9-92.8000109.9A58 Y61 H409 R410A58-F400 HydrophobicContact CB-CD1 3.66Å; A58-F400 HydrophobicContact CB-CD2 4.46Å; A58-F400 HydrophobicContact CB-CE1 3.64Å; A58-F400 HydrophobicContact CB-CE2 4.46Å; A58-F400 HydrophobicContact CB-CG 4.08Å; A58-F400 HydrophobicContact CB-CZ 4.06Å; Y61-F400 HydrophobicContact CD2-CB 4.09Å; Y61-F400 HydrophobicContact CE2-CB 3.97Å; Y61-F400 WeakPolarHBondContact CE2-O 3.19Å; F400-H409 WeakPolarHBondContact CA-O 3.32Å; F400-R410 HydrophobicContact CD1-CB 3.98Å; F400-R410 HydrophobicContact CE1-CB 3.53Å; F400-R410 HydrophobicContact CE1-CG 3.87Å; F400-R410 HydrophobicContact CZ-CB 4.11Å; F400-R410 HydrophobicContact CZ-CG 3.9Å
401R94.1Very high94Very high3 Ų332.1 Ų32.11%0.01117%0.169CC..EExtended strand (participates in β ladder)trans-143.1146.2-179.3-55.1-178.7-165.3131.112.3111L327 S329 G378 R379 A381 T399 P408 H409 F411L327-R401 VanDerWaalsContact CD2-NH2 3.28Å; S329-R401 WeakPolarHBondContact OG-CB 3.17Å; S329-R401 WeakPolarHBondContact OG-CG 3.32Å; G378-R401 WeakPolarHBondContact O-CD 3.48Å; G378-R401 PolarHBondContact O-NE 2.79Å; G378-R401 PolarHBondContact O-NH1 2.87Å; R379-R401 PolarHBondContact O-NH1 3.05Å; A381-R401 VanDerWaalsContact O-CZ 3.24Å; A381-R401 PolarHBondContact O-NH1 3.43Å; A381-R401 PolarHBondContact O-NH2 2.93Å; T399-R401 PolarHBondContact OG1-NH2 2.86Å; R401-P408 WeakPolarHBondContact O-CA 3.14Å; R401-H409 PolarHBondContact N-O 3.48Å; R401-H409 PolarHBondContact O-N 3.47Å; R401-F411 HydrophobicContact CB-CD2 4.48Å; R401-F411 HydrophobicContact CB-CE2 4.15Å; R401-F411 HydrophobicContact CG-CD2 4.19Å; R401-F411 HydrophobicContact CG-CE2 4.27Å
402Y96.1Very high94Very high0 Ų034.3 Ų34.30%017%0.174CC..EExtended strand (participates in β ladder)trans-12991.6170.7-169-73.5000108.8R65 L89 L91 I92 V405R65-Y402 HydrophobicContact CB-CE2 4.23Å; R65-Y402 HydrophobicContact CG-CE2 3.94Å; L89-Y402 HydrophobicContact CD2-CE1 4.21Å; L89-Y402 HydrophobicContact CG-CE1 4Å; L91-Y402 WeakPolarHBondContact CA-O 3.39Å; L91-Y402 WeakPolarHBondContact CD1-O 3.18Å; I92-Y402 HydrophobicContact CB-CD1 4.1Å; I92-Y402 HydrophobicContact CB-CG 4.26Å; I92-Y402 HydrophobicContact CD1-CD1 3.75Å; I92-Y402 HydrophobicContact CD1-CD2 4.14Å; I92-Y402 HydrophobicContact CD1-CE1 4.02Å; I92-Y402 HydrophobicContact CD1-CE2 4.37Å; I92-Y402 HydrophobicContact CD1-CG 3.83Å; I92-Y402 HydrophobicContact CG1-CD1 3.67Å; I92-Y402 HydrophobicContact CG1-CE1 4.13Å; I92-Y402 HydrophobicContact CG1-CG 4.1Å; I92-Y402 PolarHBondContact N-O 3Å; Y402-V405 HydrophobicContact CD2-CG2 4.34Å; Y402-V405 HydrophobicContact CG-CG2 4.33Å; Y402-V405 PolarHBondContact OH-O 2.74Å
403I95.2Very high94.1Very high6 Ų633.3 Ų33.33%0.03117%0.172CC..EExtended strand (participates in β ladder)trans-143.4118.2175.1-178.6167.1000108.3F90 L91 R379 V405F90-I403 HydrophobicContact CE1-CD1 4.05Å; F90-I403 HydrophobicContact CE1-CG1 3.83Å; F90-I403 HydrophobicContact CE2-CG1 4.46Å; F90-I403 HydrophobicContact CZ-CD1 4.06Å; F90-I403 HydrophobicContact CZ-CG1 3.68Å; F90-I403 CarbonylContact O-C 3.53Å; F90-I403 WeakPolarHBondContact O-CA 3.12Å; L91-I403 HydrophobicContact CD1-CB 3.95Å; L91-I403 HydrophobicContact CD1-CD1 4.21Å; L91-I403 HydrophobicContact CD1-CG1 4.22Å; R379-I403 HydrophobicContact CB-CD1 4.43Å; R379-I403 HydrophobicContact CB-CG2 3.89Å; R379-I403 HydrophobicContact CG-CG2 3.53Å; I403-V405 VanDerWaalsContact C-N 3.25Å; I403-V405 PolarHBondContact O-N 2.82Å
404D93.9Very high94.3Very high0 Ų031.7 Ų31.70%016%0.159CC..SBendtrans56.137.7178.3-161.420.8000113.5F90 T163 I164 R379F90-D404 HydrophobicContact CD2-CB 4.08Å; F90-D404 HydrophobicContact CE2-CB 3.55Å; F90-D404 HydrophobicContact CZ-CB 4.26Å; F90-D404 PolarHBondContact O-N 3.01Å; T163-D404 WeakPolarHBondContact CB-OD1 3.22Å; I164-D404 VanDerWaalsContact CD1-O 3.25Å; I164-D404 WeakPolarHBondContact CD1-O 3.43Å; I164-D404 WeakPolarHBondContact CG1-OD2 3.29Å; I164-D404 PolarHBondContact N-OD1 3.13Å; I164-D404 PolarHBondContact N-OD2 3.34Å; I164-D404 VanDerWaalsContact N-OD2 3.15Å; R379-D404 IonicContact CZ-OD2 2.72Å; R379-D404 IonicContact NH1-OD2 2.96Å; R379-D404 PolarHBondContact NH1-OD2 3Å; R379-D404 VanDerWaalsContact NH2-CB 3.34Å; R379-D404 IonicContact NH2-OD2 3.67Å; R379-D404 PolarHBondContact NH2-OD2 2.87Å
405V91.8Very high94.4Very high26 Ų2631.6 Ų31.616%0.15816%0.158CC..SBendtrans-140.7162.2-176.4-700000110.1Y402 I403 A407Y402-V405 HydrophobicContact CD2-CG2 4.34Å; Y402-V405 HydrophobicContact CG-CG2 4.33Å; Y402-V405 PolarHBondContact OH-O 2.74Å; I403-V405 VanDerWaalsContact C-N 3.25Å; I403-V405 PolarHBondContact O-N 2.82Å; V405-A407 VanDerWaalsContact CG2-O 3.3Å; V405-A407 WeakPolarHBondContact CG2-O 3.37Å
406S90.9Very high94.5Very high45 Ų4530 Ų3032%0.31515%0.148SC..SBendtrans-89.8-13.8-178.2-59.60000114.7R65 V78 A80R65-S406 WeakPolarHBondContact CD-O 3.49Å; R65-S406 PolarHBondContact NH1-O 2.79Å; V78-S406 WeakPolarHBondContact O-CA 3.26Å; V78-S406 WeakPolarHBondContact O-CB 3.03Å; V78-S406 PolarHBondContact O-OG 3.27Å; A80-S406 PolarHBondContact N-OG 3.1Å; A80-S406 VanDerWaalsContact N-OG 3.12Å
407A92Very high94.6Very high35 Ų3528.8 Ų28.829%0.28914%0.143SC..SBendtrans-152.7155.2179.500000109.2V405 H409V405-A407 VanDerWaalsContact CG2-O 3.3Å; V405-A407 WeakPolarHBondContact CG2-O 3.37Å; A407-H409 PolarHBondContact O-CD2 2.69Å; A407-H409 PolarHBondContact O-N 2.95Å
408P93.1Very high94.7Very high22 Ų2227.6 Ų27.614%0.14314%0.137CC..PPolyproline II helixtrans-61.7128.1175.524.7-32.4000110.5Y61 L62 R401Y61-P408 HydrophobicContact CD2-CB 3.99Å; Y61-P408 HydrophobicContact CG-CB 4Å; L62-P408 HydrophobicContact CD2-CG 3.98Å; L62-P408 HydrophobicContact CG-CG 3.8Å; R401-P408 WeakPolarHBondContact O-CA 3.14Å
409H90.8Very high94.8Very high75 Ų7525.8 Ų25.835%0.34713%0.127SC..EExtended strand (participates in β ladder)trans-98.3136.8177.4-77.2-87.3000110.7F400 R401 A407 F411F400-H409 WeakPolarHBondContact CA-O 3.32Å; R401-H409 PolarHBondContact N-O 3.48Å; R401-H409 PolarHBondContact O-N 3.47Å; A407-H409 PolarHBondContact O-CD2 2.69Å; A407-H409 PolarHBondContact O-N 2.95Å; H409-F411 HydrophobicContact CB-CD2 4.49Å; H409-F411 HydrophobicContact CB-CE2 3.85Å; H409-F411 HydrophobicContact CB-CZ 4.46Å; H409-F411 WeakPolarHBondContact O-CD2 3.38Å
410R92.9Very high94.8Very high122 Ų12228.7 Ų28.746%0.4614%0.14SC..EExtended strand (participates in β ladder)trans-81.5125.7171.1-174.5177.9174.9-179.1-2.1109.3D398 F400 R412D398-R410 HydrophobicContact CB-CG 4.41Å; D398-R410 IonicContact OD2-CZ 3.85Å; D398-R410 IonicContact OD2-NE 2.98Å; D398-R410 PolarHBondContact OD2-NE 2.87Å; D398-R410 IonicContact OD2-NH2 3.96Å; D398-R410 PolarHBondContact OD2-NH2 2.96Å; F400-R410 HydrophobicContact CD1-CB 3.98Å; F400-R410 HydrophobicContact CE1-CB 3.53Å; F400-R410 HydrophobicContact CE1-CG 3.87Å; F400-R410 HydrophobicContact CZ-CB 4.11Å; F400-R410 HydrophobicContact CZ-CG 3.9Å; R410-R412 HydrophobicContact CG-CG 4.43Å
411F92.9Very high94.8Very high19 Ų1929.3 Ų29.38%0.08315%0.146CC..EExtended strand (participates in β ladder)trans-106.6107.5169-69.3-96.3000107.4H382 D398 T399 R401 H409H382-F411 AromaticContact ND1-CE1 3.92Å; D398-F411 VanDerWaalsContact CA-O 3.32Å; D398-F411 WeakPolarHBondContact CA-O 3.46Å; T399-F411 PolarHBondContact N-O 3.05Å; T399-F411 PolarHBondContact O-N 2.82Å; R401-F411 HydrophobicContact CB-CD2 4.48Å; R401-F411 HydrophobicContact CB-CE2 4.15Å; R401-F411 HydrophobicContact CG-CD2 4.19Å; R401-F411 HydrophobicContact CG-CE2 4.27Å; H409-F411 HydrophobicContact CB-CD2 4.49Å; H409-F411 HydrophobicContact CB-CE2 3.85Å; H409-F411 HydrophobicContact CB-CZ 4.46Å; H409-F411 WeakPolarHBondContact O-CD2 3.38Å
412R94.4Very high94.9Very high72 Ų7231 Ų3127%0.27216%0.157SC..EExtended strand (participates in β ladder)trans-72.3145.2-177.3-61.6178.5-167.9-139.36.7110.4E383 D398 R410 S414 N743 E746E383-R412 WeakPolarHBondContact CA-O 3.39Å; E383-R412 VanDerWaalsContact CB-O 3.32Å; E383-R412 WeakPolarHBondContact CB-O 3.32Å; E383-R412 WeakPolarHBondContact CG-O 3.25Å; D398-R412 WeakPolarHBondContact OD1-CA 3.5Å; R410-R412 HydrophobicContact CG-CG 4.43Å; R412-S414 PolarHBondContact O-N 2.86Å; R412-N743 PolarHBondContact NH1-OD1 3.06Å; R412-E746 IonicContact CZ-OE2 3.15Å; R412-E746 IonicContact NE-OE2 2.62Å; R412-E746 PolarHBondContact NE-OE2 2.77Å; R412-E746 IonicContact NH2-OE1 2.77Å; R412-E746 IonicContact NH2-OE2 2.9Å; R412-E746 PolarHBondContact NH2-OE2 3.49Å
413N95.5Very high94.7Very high23 Ų2334.5 Ų34.512%0.12319%0.192CC..EExtended strand (participates in β ladder)trans45.835.7173.8-50.5-43.8000113.7E383 L384 Y396 I397 D398 I415E383-N413 HydrophobicContact CG-CB 4.02Å; E383-N413 PolarHBondContact OE1-ND2 3.27Å; L384-N413 VanDerWaalsContact CB-O 3.24Å; L384-N413 WeakPolarHBondContact CB-O 3.4Å; L384-N413 VanDerWaalsContact CG-O 3.22Å; L384-N413 WeakPolarHBondContact CG-O 3.35Å; L384-N413 PolarHBondContact N-O 2.82Å; Y396-N413 WeakPolarHBondContact CB-OD1 3.48Å; Y396-N413 HydrophobicContact CD1-CB 3.69Å; Y396-N413 HydrophobicContact CG-CB 4Å; I397-N413 CarbonylContact O-C 3.52Å; I397-N413 WeakPolarHBondContact O-CA 3.39Å; D398-N413 PolarHBondContact OD1-N 3.03Å; N413-I415 PolarHBondContact O-N 3.37Å
414S95.8Very high94.7Very high0 Ų041.4 Ų41.40%022%0.218CC..EExtended strand (participates in β ladder)trans-77-13.8-175.956.60000113.2H382 I397 T399 R412 T450H382-S414 WeakPolarHBondContact O-CA 3.24Å; I397-S414 PolarHBondContact O-N 2.87Å; I397-S414 PolarHBondContact O-OG 2.77Å; T399-S414 WeakPolarHBondContact CB-OG 3.26Å; T399-S414 VanDerWaalsContact CG2-OG 3.24Å; T399-S414 WeakPolarHBondContact CG2-OG 3.25Å; T399-S414 PolarHBondContact N-OG 2.87Å; T399-S414 PolarHBondContact OG1-OG 3.15Å; R412-S414 PolarHBondContact O-N 2.86Å; S414-T450 WeakPolarHBondContact O-CB 3.25Å; S414-T450 PolarHBondContact O-OG1 3.44Å
415I98.2Very high94.9Very high0 Ų044.8 Ų44.80%024%0.24CC..EExtended strand (participates in β ladder)trans-126.5143.6173.5-68.1169000107.9F325 L327 Y396 I397 T399 N413 I417 F448 R449F325-I415 HydrophobicContact CD2-CD1 4.25Å; F325-I415 HydrophobicContact CE2-CD1 4.1Å; L327-I415 HydrophobicContact CB-CD1 4.25Å; L327-I415 HydrophobicContact CD2-CD1 4.43Å; L327-I415 HydrophobicContact CD2-CG1 4.46Å; Y396-I415 CarbonylContact C-O 3.49Å; Y396-I415 WeakPolarHBondContact CA-O 3.41Å; I397-I415 HydrophobicContact CB-CB 4.1Å; I397-I415 HydrophobicContact CB-CG2 4.29Å; I397-I415 HydrophobicContact CD1-CG2 4.17Å; I397-I415 HydrophobicContact CG1-CG2 4.49Å; I397-I415 PolarHBondContact N-O 3.19Å; I397-I415 PolarHBondContact O-N 3.36Å; T399-I415 HydrophobicContact CG2-CD1 3.73Å; T399-I415 HydrophobicContact CG2-CG1 4.31Å; N413-I415 PolarHBondContact O-N 3.37Å; I415-I417 HydrophobicContact CG2-CG1 4.18Å; I415-F448 HydrophobicContact CD1-CE2 4.19Å; I415-F448 HydrophobicContact CD1-CZ 4.21Å; I415-F448 HydrophobicContact CG2-CD2 3.84Å; I415-F448 HydrophobicContact CG2-CE2 3.39Å; I415-F448 HydrophobicContact CG2-CZ 4.27Å; I415-R449 WeakPolarHBondContact CA-O 3.48Å
416C98.3Very high95.1Very high0 Ų045.5 Ų45.50%024%0.243CC..EExtended strand (participates in β ladder)trans-128.2143.8166.973.90000111.3L384 C390 A394 T395 Y396 R449L384-C416 HydrophobicContact CD1-CB 3.86Å; C390-C416 HydrophobicContact CB-CB 3.71Å; C390-C416 WeakPolarHBondContact CB-SG 3.12Å; C390-C416 WeakPolarHBondContact SG-CB 3.49Å; C390-C416 CovalentContact SG-SG 2.01Å; C390-C416 PolarHBondContact SG-SG 2.92Å; A394-C416 HydrophobicContact CB-CB 4.21Å; T395-C416 CarbonylContact O-C 3.57Å; T395-C416 WeakPolarHBondContact O-CA 3.46Å; Y396-C416 HydrophobicContact CD1-CB 3.72Å; Y396-C416 HydrophobicContact CE1-CB 3.63Å; Y396-C416 HydrophobicContact CG-CB 4.46Å; C416-R449 PolarHBondContact N-O 2.88Å; C416-R449 PolarHBondContact O-N 2.62Å
417I98.7Very high95.4Very high0 Ų046.4 Ų46.40%024%0.239CC..EExtended strand (participates in β ladder)trans-127125.6177.9-49.5-166.9000108.8F309 V311 V316 F325 T395 I397 I415 L446 V447 F448F309-I417 HydrophobicContact CD2-CG2 4.02Å; F309-I417 HydrophobicContact CE2-CB 4.17Å; F309-I417 HydrophobicContact CE2-CG2 3.76Å; F309-I417 HydrophobicContact CZ-CG2 4.47Å; F309-I417 WeakPolarHBondContact CZ-O 3.44Å; V311-I417 HydrophobicContact CG1-CD1 4.37Å; V311-I417 HydrophobicContact CG2-CB 4.48Å; V311-I417 HydrophobicContact CG2-CD1 3.99Å; V311-I417 HydrophobicContact CG2-CG2 4.43Å; V316-I417 HydrophobicContact CG2-CD1 3.62Å; F325-I417 HydrophobicContact CE1-CD1 4.31Å; T395-I417 PolarHBondContact N-O 2.6Å; T395-I417 PolarHBondContact O-N 2.99Å; I397-I417 HydrophobicContact CD1-CD1 3.61Å; I397-I417 HydrophobicContact CD1-CG1 4.01Å; I415-I417 HydrophobicContact CG2-CG1 4.18Å; I417-L446 HydrophobicContact CG2-CD1 3.89Å; I417-L446 HydrophobicContact CG2-CD2 4.24Å; I417-L446 HydrophobicContact CG2-CG 4.17Å; I417-V447 WeakPolarHBondContact CA-O 3.42Å; I417-F448 HydrophobicContact CD1-CD2 3.7Å; I417-F448 HydrophobicContact CD1-CE2 4.21Å; I417-F448 HydrophobicContact CG1-CD2 3.84Å
418F98.1Very high95.7Very high6 Ų650.5 Ų50.53%0.02625%0.247CC..EExtended strand (participates in β ladder)trans-152149.8-179.760-82.1000111.1C390 P391 A394 H420 L446 V447C390-F418 HydrophobicContact CB-CD1 4.14Å; C390-F418 HydrophobicContact CB-CE1 3.97Å; P391-F418 HydrophobicContact CG-CD2 3.52Å; P391-F418 HydrophobicContact CG-CE2 3.69Å; P391-F418 HydrophobicContact CG-CG 3.95Å; P391-F418 HydrophobicContact CG-CZ 4.29Å; A394-F418 HydrophobicContact CB-CB 3.89Å; A394-F418 HydrophobicContact CB-CD1 4.25Å; A394-F418 HydrophobicContact CB-CG 4.42Å; F418-H420 HydrophobicContact CD2-CB 3.95Å; F418-H420 HydrophobicContact CE2-CB 3.8Å; F418-L446 CarbonylContact O-C 3.54Å; F418-L446 WeakPolarHBondContact O-CA 3.24Å; F418-V447 HydrophobicContact CD1-CB 4.24Å; F418-V447 HydrophobicContact CD2-CB 4.27Å; F418-V447 HydrophobicContact CD2-CG2 4.41Å; F418-V447 HydrophobicContact CE1-CB 3.8Å; F418-V447 HydrophobicContact CE1-CG1 3.81Å; F418-V447 HydrophobicContact CE2-CB 3.86Å; F418-V447 HydrophobicContact CE2-CG1 4.4Å; F418-V447 HydrophobicContact CE2-CG2 3.84Å; F418-V447 HydrophobicContact CG-CB 4.47Å; F418-V447 HydrophobicContact CZ-CB 3.6Å; F418-V447 HydrophobicContact CZ-CG1 3.68Å; F418-V447 HydrophobicContact CZ-CG2 3.96Å; F418-V447 PolarHBondContact N-O 2.96Å; F418-V447 VanDerWaalsContact N-O 3.07Å; F418-V447 PolarHBondContact O-N 2.98Å
419E97.5Very high95.9Very high10 Ų1055.3 Ų55.35%0.04727%0.267CS..EExtended strand (participates in β ladder)trans-85.5142.2163.7156.4177.6-124.500108.2Q301 Y303 R308 F309 Y318 A445Q301-E419 PolarHBondContact NE2-O 3.12Å; Y303-E419 HydrophobicContact CE1-CB 3.99Å; Y303-E419 HydrophobicContact CE1-CG 4.38Å; Y303-E419 PolarHBondContact OH-N 3.14Å; Y303-E419 PolarHBondContact OH-O 2.98Å; R308-E419 IonicContact CZ-OE1 3.32Å; R308-E419 IonicContact CZ-OE2 3.64Å; R308-E419 VanDerWaalsContact NE-CD 3.35Å; R308-E419 IonicContact NE-OE1 3.12Å; R308-E419 PolarHBondContact NE-OE1 3.26Å; R308-E419 IonicContact NE-OE2 3.66Å; R308-E419 PolarHBondContact NE-OE2 2.56Å; R308-E419 IonicContact NH2-OE1 2.74Å; R308-E419 PolarHBondContact NH2-OE1 3.2Å; R308-E419 IonicContact NH2-OE2 2.73Å; F309-E419 HydrophobicContact CD1-CB 4.31Å; F309-E419 HydrophobicContact CE1-CB 4.46Å; Y318-E419 HydrophobicContact CE2-CB 4.33Å; Y318-E419 HydrophobicContact CE2-CG 4.36Å; Y318-E419 WeakPolarHBondContact CE2-OE1 3.3Å; Y318-E419 PolarHBondContact OH-OE1 3.34Å; E419-A445 CarbonylContact C-O 3.57Å; E419-A445 WeakPolarHBondContact CA-O 3.32Å
420H96.8Very high96.2Very high73 Ų7357.1 Ų57.134%0.33827%0.274SS..EExtended strand (participates in β ladder)trans-131128.4-175.7-174.656.6000110.5Q301 F418 T422 S444 A445 V447Q301-H420 PolarHBondContact OE1-ND1 2.69Å; F418-H420 HydrophobicContact CD2-CB 3.95Å; F418-H420 HydrophobicContact CE2-CB 3.8Å; H420-T422 PolarHBondContact O-N 2.95Å; H420-S444 CarbonylContact O-C 3.46Å; H420-S444 VanDerWaalsContact O-CA 3.31Å; H420-S444 WeakPolarHBondContact O-CA 3.29Å; H420-A445 PolarHBondContact N-O 2.77Å; H420-A445 PolarHBondContact O-N 3.36Å; H420-V447 HydrophobicContact CB-CG2 4.18Å
421N94.9Very high96.4Very high79 Ų7952.1 Ų52.142%0.42226%0.258SS..EExtended strand (participates in β ladder)trans-79.4114.8167.4-178.6-24.8000108.3G423 V442N421-G423 PolarHBondContact O-N 2.88Å; N421-G423 VanDerWaalsContact O-N 3.09Å; N421-G423 PolarHBondContact OD1-N 2.97Å; N421-V442 WeakPolarHBondContact ND2-CG2 3.44Å
422T94.4Very high96.5Very high39 Ų3956.8 Ų56.824%0.23928%0.284CS..EExtended strand (participates in β ladder)trans-73.31.1-173.565.20000114.3H420 R424 N443 A445H420-T422 PolarHBondContact O-N 2.95Å; T422-R424 PolarHBondContact O-N 3.19Å; T422-R424 WeakPolarHBondContact OG1-CG 3.4Å; T422-N443 PolarHBondContact N-O 3.18Å; T422-N443 VanDerWaalsContact OG1-CB 3.23Å; T422-N443 WeakPolarHBondContact OG1-CB 3.4Å; T422-N443 VanDerWaalsContact OG1-CG 3.25Å; T422-N443 PolarHBondContact OG1-ND2 3.27Å; T422-N443 PolarHBondContact OG1-O 3.15Å; T422-A445 HydrophobicContact CG2-CB 4.46Å
423G93.5Very high96.3Very high72 Ų7260.1 Ų60.174%0.74230%0.301SS*.EExtended strand (participates in β ladder)trans75.58.6178.400000114.4N421N421-G423 PolarHBondContact O-N 2.88Å; N421-G423 VanDerWaalsContact O-N 3.09Å; N421-G423 PolarHBondContact OD1-N 2.97Å
424R94.9Very high96.1Very high152 Ų15268.2 Ų68.257%0.57434%0.335SS*.EExtended strand (participates in β ladder)trans-135.4152.8176.458.6-177.5177.9-175.71.3111.1T422 N443T422-R424 PolarHBondContact O-N 3.19Å; T422-R424 WeakPolarHBondContact OG1-CG 3.4Å; R424-N443 WeakPolarHBondContact O-CB 3.22Å; R424-N443 PolarHBondContact O-N 2.55Å; R424-N443 VanDerWaalsContact O-N 3.12Å
425P96.6Very high95.9Very high70 Ų7071.2 Ų71.246%0.45536%0.356SS..EExtended strand (participates in β ladder)trans-67.6145.7171.128.4-33.3000110.4R427 R428 M441P425-R427 VanDerWaalsContact C-N 3.35Å; P425-R428 HydrophobicContact CB-CB 4.18Å; P425-R428 HydrophobicContact CB-CG 4.2Å; P425-R428 HydrophobicContact CG-CB 4.39Å; P425-R428 HydrophobicContact CG-CG 3.85Å; P425-M441 CarbonylContact C-O 3.42Å; P425-M441 VanDerWaalsContact CA-O 3.27Å; P425-M441 WeakPolarHBondContact CA-O 3.48Å; P425-M441 WeakPolarHBondContact CB-O 3.48Å
426L97.1Very high95.8Very high42 Ų4276.2 Ų76.222%0.2238%0.383CS..EExtended strand (participates in β ladder)trans-68-43.1171.9-176.766.5000109.9M441 N443 Q467L426-M441 HydrophobicContact CD2-CE 3.94Å; L426-M441 HydrophobicContact CD2-SD 4Å; L426-M441 PolarHBondContact N-O 2.91Å; L426-N443 HydrophobicContact CB-CB 3.85Å; L426-N443 HydrophobicContact CD1-CB 4.32Å; L426-Q467 HydrophobicContact CD2-CB 3.89Å
427R97.5Very high95.7Very high64 Ų6477.1 Ų77.124%0.24239%0.389CS..EExtended strand (participates in β ladder)trans-152.8147.2175.854.8178.617379.54.9108.8P425 G440 M441 D701 S703P425-R427 VanDerWaalsContact C-N 3.35Å; R427-G440 CarbonylContact O-C 3.12Å; R427-G440 VanDerWaalsContact O-CA 3.29Å; R427-G440 WeakPolarHBondContact O-CA 3.46Å; R427-M441 HydrophobicContact CG-CB 4.1Å; R427-M441 PolarHBondContact O-N 2.74Å; R427-D701 WeakPolarHBondContact CD-OD2 3.44Å; R427-D701 IonicContact NE-OD2 3.54Å; R427-S703 PolarHBondContact NE-OG 3.23Å; R427-S703 PolarHBondContact NH2-O 2.76Å
428R97.1Very high95.6Very high120 Ų12080.5 Ų80.545%0.45340%0.403SS..EExtended strand (participates in β ladder)trans-159.5153.2171.874.276.236.3170.9-2.4112.1P425 F430 G439P425-R428 HydrophobicContact CB-CB 4.18Å; P425-R428 HydrophobicContact CB-CG 4.2Å; P425-R428 HydrophobicContact CG-CB 4.39Å; P425-R428 HydrophobicContact CG-CG 3.85Å; R428-F430 VanDerWaalsContact NH2-CB 3.3Å; R428-F430 VanDerWaalsContact NH2-N 3.16Å; R428-G439 CarbonylContact C-O 3.11Å; R428-G439 WeakPolarHBondContact CA-O 3.43Å
429H97.2Very high95.5Very high123 Ų12381.2 Ų81.257%0.56941%0.411SS*.EExtended strand (participates in β ladder)trans-147.6145.8173.1-176.368.3000110.7G439H429-G439 PolarHBondContact N-O 3.35Å; H429-G439 PolarHBondContact O-N 3.07Å
430F97.1Very high95.4Very high113 Ų11380.8 Ų80.850%0.49641%0.409SS..EExtended strand (participates in β ladder)trans-117.8122.8168.2-163.8-101.9000106.3R428 D432 Y438R428-F430 VanDerWaalsContact NH2-CB 3.3Å; R428-F430 VanDerWaalsContact NH2-N 3.16Å; F430-D432 HydrophobicContact CD1-CB 4.09Å; F430-D432 HydrophobicContact CE1-CB 3.93Å; F430-Y438 HydrophobicContact CD2-CD2 4.31Å
431S97.1Very high95.4Very high18 Ų1877.5 Ų77.513%0.12639%0.394CS..EExtended strand (participates in β ladder)trans-103.2120.6172.4-171.90000107.9S435 N436 S437S431-S435 CarbonylContact C-O 3.55Å; S431-S435 WeakPolarHBondContact CB-O 3.36Å; S431-S435 PolarHBondContact OG-O 2.92Å; S431-S435 PolarHBondContact OG-OG 3.26Å; S431-N436 WeakPolarHBondContact O-CA 3.47Å; S431-S437 PolarHBondContact N-O 2.8Å; S431-S437 PolarHBondContact O-N 3.31Å
432D95.6Very high95.3Very high117 Ų11776 Ų7663%0.62639%0.388SS*.  trans-121.3-9.7172.259-6.2000112.4F430 S435F430-D432 HydrophobicContact CD1-CB 4.09Å; F430-D432 HydrophobicContact CE1-CB 3.93Å; D432-S435 PolarHBondContact N-O 3.4Å
433F89.8Confident95.4Very high142 Ų14274.6 Ų74.662%0.62338%0.379SS*.SBendtrans-106.5122.3-179.1-159.7-121.1000110.2S435F433-S435 PolarHBondContact O-N 2.78Å
434F91.9Very high95.5Very high193 Ų19371.6 Ų71.685%0.84635%0.347SS*.SBendtrans63.2-27.7-173.1-52-62.4000117
435S91.3Very high95.7Very high62 Ų6264.4 Ų64.443%0.43432%0.32SS..SBendtrans-139.7147.7172.564.80000110.8S431 D432 F433S431-S435 CarbonylContact C-O 3.55Å; S431-S435 WeakPolarHBondContact CB-O 3.36Å; S431-S435 PolarHBondContact OG-O 2.92Å; S431-S435 PolarHBondContact OG-OG 3.26Å; D432-S435 PolarHBondContact N-O 3.4Å; F433-S435 PolarHBondContact O-N 2.78Å
436N95.8Very high95.7Very high106 Ų10661.1 Ų61.157%0.56730%0.298SS*.  trans-103.4109.4173.7-70.9-23.8000109S431 P714S431-N436 WeakPolarHBondContact O-CA 3.47Å; N436-P714 HydrophobicContact CB-CG 3.7Å; N436-P714 WeakPolarHBondContact O-CD 3.32Å
437S96.2Very high95.8Very high19 Ų1959.4 Ų59.413%0.13329%0.29CS..EExtended strand (participates in β ladder)trans-161.2157.5173.361.50000113.2S431 Y711 I712S431-S437 PolarHBondContact N-O 2.8Å; S431-S437 PolarHBondContact O-N 3.31Å; S437-Y711 WeakPolarHBondContact CB-OH 3.11Å; S437-I712 CarbonylContact C-O 3.57Å; S437-I712 VanDerWaalsContact CA-O 3.26Å; S437-I712 WeakPolarHBondContact CA-O 3.2Å; S437-I712 WeakPolarHBondContact CB-O 3.49Å
438Y96.5Very high95.9Very high71 Ų7156.4 Ų56.428%0.27828%0.278SS..EExtended strand (participates in β ladder)trans-115.9135.9167.1171.4-82.3000109.2F430 V710 Y711 I712F430-Y438 HydrophobicContact CD2-CD2 4.31Å; Y438-V710 HydrophobicContact CD1-CG1 4.35Å; Y438-V710 HydrophobicContact CE1-CB 4.38Å; Y438-V710 HydrophobicContact CE1-CG1 4.16Å; Y438-Y711 CarbonylContact O-C 3.54Å; Y438-Y711 VanDerWaalsContact O-CA 3.32Å; Y438-Y711 WeakPolarHBondContact O-CA 3.38Å; Y438-Y711 WeakPolarHBondContact O-CD2 3.47Å; Y438-I712 HydrophobicContact CD1-CD1 4.31Å; Y438-I712 PolarHBondContact N-O 3.23Å; Y438-I712 PolarHBondContact O-N 3.01Å
439G96Very high96Very high20 Ų2052.7 Ų52.721%0.20626%0.264CS..EExtended strand (participates in β ladder)trans-130.3136.2166.500000110.2R428 H429 V710R428-G439 CarbonylContact C-O 3.11Å; R428-G439 WeakPolarHBondContact CA-O 3.43Å; H429-G439 PolarHBondContact N-O 3.35Å; H429-G439 PolarHBondContact O-N 3.07Å; G439-V710 CarbonylContact C-O 3.52Å; G439-V710 WeakPolarHBondContact CA-O 3.22Å
440G96.3Very high96Very high1 Ų146.8 Ų46.81%0.0124%0.237CC..EExtended strand (participates in β ladder)trans-164.416818000000113.8R427 V710R427-G440 CarbonylContact O-C 3.12Å; R427-G440 VanDerWaalsContact O-CA 3.29Å; R427-G440 WeakPolarHBondContact O-CA 3.46Å; G440-V710 PolarHBondContact N-O 3.44Å; G440-V710 PolarHBondContact O-N 3.17Å
441M95.8Very high96.1Very high4 Ų442.2 Ų42.22%0.0222%0.218CC..EExtended strand (participates in β ladder)trans-151.4135.6175.8-176.7179.3161.200109P425 L426 R427 Q467 S706 D708P425-M441 CarbonylContact C-O 3.42Å; P425-M441 VanDerWaalsContact CA-O 3.27Å; P425-M441 WeakPolarHBondContact CA-O 3.48Å; P425-M441 WeakPolarHBondContact CB-O 3.48Å; L426-M441 HydrophobicContact CD2-CE 3.94Å; L426-M441 HydrophobicContact CD2-SD 4Å; L426-M441 PolarHBondContact N-O 2.91Å; R427-M441 HydrophobicContact CG-CB 4.1Å; R427-M441 PolarHBondContact O-N 2.74Å; M441-Q467 HydrophobicContact CE-CB 3.84Å; M441-Q467 HydrophobicContact CE-CG 4.08Å; M441-S706 WeakPolarHBondContact CE-OG 3.49Å; M441-D708 HydrophobicContact CE-CB 4.21Å; M441-D708 HydrophobicContact CG-CB 4.26Å
442V94.6Very high96.1Very high49 Ų4941.3 Ų41.330%0.29721%0.212SC..EExtended strand (participates in β ladder)trans-66.6146174.364.30000110.5N421 Q467 D708N421-V442 WeakPolarHBondContact ND2-CG2 3.44Å; V442-Q467 PolarHBondContact O-OE1 2.86Å; V442-D708 HydrophobicContact CG1-CB 4.37Å
443N96.1Very high96.1Very high8 Ų837 Ų374%0.04319%0.192CC..EExtended strand (participates in β ladder)trans-94.2101.3171.9-176.33.1000110.4T422 R424 L426T422-N443 PolarHBondContact N-O 3.18Å; T422-N443 VanDerWaalsContact OG1-CB 3.23Å; T422-N443 WeakPolarHBondContact OG1-CB 3.4Å; T422-N443 VanDerWaalsContact OG1-CG 3.25Å; T422-N443 PolarHBondContact OG1-ND2 3.27Å; T422-N443 PolarHBondContact OG1-O 3.15Å; R424-N443 WeakPolarHBondContact O-CB 3.22Å; R424-N443 PolarHBondContact O-N 2.55Å; R424-N443 VanDerWaalsContact O-N 3.12Å; L426-N443 HydrophobicContact CB-CB 3.85Å; L426-N443 HydrophobicContact CD1-CB 4.32Å
444S95.4Very high96.2Very high10 Ų1030.8 Ų30.87%0.0717%0.165CC..EExtended strand (participates in β ladder)trans-107.3135.4168.8-56.60000110.2Y318 H420 Q467Y318-S444 PolarHBondContact OH-O 2.91Å; H420-S444 CarbonylContact O-C 3.46Å; H420-S444 VanDerWaalsContact O-CA 3.31Å; H420-S444 WeakPolarHBondContact O-CA 3.29Å; S444-Q467 VanDerWaalsContact O-CG 3.31Å; S444-Q467 WeakPolarHBondContact O-CG 2.91Å; S444-Q467 PolarHBondContact O-OE1 3.04Å; S444-Q467 VanDerWaalsContact O-OE1 3.1Å
445A97.9Very high96.1Very high1 Ų123.7 Ų23.71%0.00815%0.147CC..EExtended strand (participates in β ladder)trans-132.9144.1-179.700000111E419 H420 T422 I464 F465 Y466E419-A445 CarbonylContact C-O 3.57Å; E419-A445 WeakPolarHBondContact CA-O 3.32Å; H420-A445 PolarHBondContact N-O 2.77Å; H420-A445 PolarHBondContact O-N 3.36Å; T422-A445 HydrophobicContact CG2-CB 4.46Å; A445-I464 HydrophobicContact CB-CG2 3.64Å; A445-F465 WeakPolarHBondContact CA-O 3.41Å; A445-Y466 HydrophobicContact CB-CD1 3.68Å; A445-Y466 HydrophobicContact CB-CE1 3.86Å; A445-Y466 HydrophobicContact CB-CG 4.32Å
446L98.7Very high96.3Very high0 Ų021.1 Ų21.10%013%0.128CC..EExtended strand (participates in β ladder)trans-82.2131.8171.1-173.587.4000109.4F309 V316 Y318 F323 I417 F418 I464 F465F309-L446 HydrophobicContact CB-CD1 3.8Å; F309-L446 HydrophobicContact CD1-CD1 3.79Å; F309-L446 HydrophobicContact CD2-CD1 4.01Å; F309-L446 HydrophobicContact CE1-CD1 4.36Å; F309-L446 HydrophobicContact CG-CD1 3.6Å; V316-L446 HydrophobicContact CG1-CD2 3.71Å; Y318-L446 HydrophobicContact CD1-CB 3.35Å; Y318-L446 HydrophobicContact CD1-CD2 4.33Å; Y318-L446 HydrophobicContact CD1-CG 4.29Å; Y318-L446 HydrophobicContact CD2-CB 4.23Å; Y318-L446 HydrophobicContact CD2-CD1 4.18Å; Y318-L446 HydrophobicContact CE1-CB 3.63Å; Y318-L446 HydrophobicContact CE2-CB 4.45Å; Y318-L446 HydrophobicContact CG-CB 3.67Å; Y318-L446 HydrophobicContact CG-CD1 4.06Å; Y318-L446 HydrophobicContact CG-CD2 4.17Å; Y318-L446 HydrophobicContact CG-CG 4.18Å; F323-L446 HydrophobicContact CE1-CD2 3.82Å; F323-L446 HydrophobicContact CZ-CD2 3.95Å; I417-L446 HydrophobicContact CG2-CD1 3.89Å; I417-L446 HydrophobicContact CG2-CD2 4.24Å; I417-L446 HydrophobicContact CG2-CG 4.17Å; F418-L446 CarbonylContact O-C 3.54Å; F418-L446 WeakPolarHBondContact O-CA 3.24Å; L446-I464 CarbonylContact O-C 3.59Å; L446-I464 VanDerWaalsContact O-CA 3.29Å; L446-I464 WeakPolarHBondContact O-CA 3.35Å; L446-F465 HydrophobicContact CB-CB 4.3Å; L446-F465 HydrophobicContact CD2-CD2 4.2Å; L446-F465 PolarHBondContact N-O 2.87Å; L446-F465 PolarHBondContact O-N 3.48Å
447V98.8Very high96.3Very high7 Ų716.2 Ų16.24%0.04210%0.102CC..EExtended strand (participates in β ladder)trans-112.1123.9175.6-1750000108.5I417 F418 H420 R449 D462 I464I417-V447 WeakPolarHBondContact CA-O 3.42Å; F418-V447 HydrophobicContact CD1-CB 4.24Å; F418-V447 HydrophobicContact CD2-CB 4.27Å; F418-V447 HydrophobicContact CD2-CG2 4.41Å; F418-V447 HydrophobicContact CE1-CB 3.8Å; F418-V447 HydrophobicContact CE1-CG1 3.81Å; F418-V447 HydrophobicContact CE2-CB 3.86Å; F418-V447 HydrophobicContact CE2-CG1 4.4Å; F418-V447 HydrophobicContact CE2-CG2 3.84Å; F418-V447 HydrophobicContact CG-CB 4.47Å; F418-V447 HydrophobicContact CZ-CB 3.6Å; F418-V447 HydrophobicContact CZ-CG1 3.68Å; F418-V447 HydrophobicContact CZ-CG2 3.96Å; F418-V447 PolarHBondContact N-O 2.96Å; F418-V447 VanDerWaalsContact N-O 3.07Å; F418-V447 PolarHBondContact O-N 2.98Å; H420-V447 HydrophobicContact CB-CG2 4.18Å; V447-R449 HydrophobicContact CG1-CB 4.18Å; V447-D462 HydrophobicContact CG1-CB 4.37Å; V447-I464 HydrophobicContact CG2-CG1 4.43Å; V447-I464 HydrophobicContact CG2-CG2 4.37Å
448F98.7Very high96.3Very high0 Ų017.5 Ų17.50%011%0.107CC..EExtended strand (participates in β ladder)trans-104.7114.3165.5170.8-112.9000107.6F323 F325 M333 V335 I415 I417 F463 F465F323-F448 HydrophobicContact CZ-CB 4.48Å; F325-F448 HydrophobicContact CB-CE1 4.02Å; F325-F448 HydrophobicContact CB-CE2 3.87Å; F325-F448 HydrophobicContact CB-CZ 3.53Å; F325-F448 HydrophobicContact CD1-CE2 4.24Å; F325-F448 AromaticContact CD2-CE2 3.65Å; F325-F448 HydrophobicContact CD2-CE2 3.65Å; F325-F448 AromaticContact CD2-CZ 3.69Å; F325-F448 HydrophobicContact CD2-CZ 3.69Å; F325-F448 HydrophobicContact CE2-CE2 4.27Å; F325-F448 AromaticContact CG-CE2 3.65Å; F325-F448 HydrophobicContact CG-CE2 3.65Å; F325-F448 AromaticContact CG-CZ 3.74Å; F325-F448 HydrophobicContact CG-CZ 3.74Å; M333-F448 HydrophobicContact CE-CD1 4.25Å; M333-F448 HydrophobicContact CG-CD1 3.88Å; M333-F448 HydrophobicContact CG-CE1 3.24Å; M333-F448 HydrophobicContact CG-CZ 4.02Å; M333-F448 HydrophobicContact SD-CD1 3.52Å; M333-F448 VanDerWaalsContact SD-CD1 3.52Å; M333-F448 HydrophobicContact SD-CE1 3.46Å; M333-F448 WeakPolarHBondContact SD-CE1 3.43Å; M333-F448 HydrophobicContact SD-CG 4.41Å; M333-F448 HydrophobicContact SD-CZ 4.27Å; V335-F448 HydrophobicContact CG1-CD1 3.84Å; V335-F448 HydrophobicContact CG1-CE1 3.78Å; I415-F448 HydrophobicContact CD1-CE2 4.19Å; I415-F448 HydrophobicContact CD1-CZ 4.21Å; I415-F448 HydrophobicContact CG2-CD2 3.84Å; I415-F448 HydrophobicContact CG2-CE2 3.39Å; I415-F448 HydrophobicContact CG2-CZ 4.27Å; I417-F448 HydrophobicContact CD1-CD2 3.7Å; I417-F448 HydrophobicContact CD1-CE2 4.21Å; I417-F448 HydrophobicContact CG1-CD2 3.84Å; F448-F463 HydrophobicContact CD1-CB 4.29Å; F448-F463 AromaticContact CD1-CD2 4Å; F448-F463 HydrophobicContact CD1-CD2 4Å; F448-F463 HydrophobicContact CD1-CG 4.49Å; F448-F463 HydrophobicContact CE1-CD2 4.37Å; F448-F463 PolarHBondContact N-O 2.95Å; F448-F463 PolarHBondContact O-N 2.91Å; F448-F465 HydrophobicContact CB-CE2 4.4Å
449R98.8Very high96.4Very high42 Ų4214.2 Ų14.216%0.1589%0.094CC..EExtended strand (participates in β ladder)trans-126.8143.4-170.1170.7177-67.4177.1-2.4112.9D389 I415 C416 V447 I451 W461 D462D389-R449 PolarHBondContact O-NH1 3.01Å; I415-R449 WeakPolarHBondContact CA-O 3.48Å; C416-R449 PolarHBondContact N-O 2.88Å; C416-R449 PolarHBondContact O-N 2.62Å; V447-R449 HydrophobicContact CG1-CB 4.18Å; R449-I451 HydrophobicContact CG-CG1 4.43Å; R449-W461 VanDerWaalsContact CA-O 3.27Å; R449-W461 WeakPolarHBondContact CA-O 3.36Å; R449-D462 WeakPolarHBondContact CB-OD1 3.4Å; R449-D462 WeakPolarHBondContact CG-OD1 3.05Å; R449-D462 IonicContact CZ-OD1 3.56Å; R449-D462 VanDerWaalsContact CZ-OD1 3.32Å; R449-D462 IonicContact CZ-OD2 2.67Å; R449-D462 IonicContact NE-OD1 2.58Å; R449-D462 PolarHBondContact NE-OD1 2.92Å; R449-D462 IonicContact NE-OD2 3.61Å; R449-D462 VanDerWaalsContact NH2-CG 3.32Å; R449-D462 IonicContact NH2-OD1 2.78Å; R449-D462 PolarHBondContact NH2-OD1 2.93Å; R449-D462 VanDerWaalsContact NH2-OD1 3.12Å; R449-D462 IonicContact NH2-OD2 3.88Å; R449-D462 PolarHBondContact NH2-OD2 2.89Å
450T98.5Very high96.5Very high0 Ų014.3 Ų14.30%09%0.09CC..EExtended strand (participates in β ladder)trans-135.9158.2158-167.60000109.9L327 M333 A381 S414 W461L327-T450 HydrophobicContact CD1-CG2 3.9Å; M333-T450 HydrophobicContact CB-CG2 3.94Å; M333-T450 HydrophobicContact CG-CG2 4.25Å; M333-T450 HydrophobicContact SD-CG2 3.86Å; A381-T450 WeakPolarHBondContact CB-OG1 3.4Å; S414-T450 WeakPolarHBondContact O-CB 3.25Å; S414-T450 PolarHBondContact O-OG1 3.44Å; T450-W461 HydrophobicContact CG2-CB 4.04Å; T450-W461 HydrophobicContact CG2-CG 4.3Å; T450-W461 PolarHBondContact N-O 3.43Å; T450-W461 VanDerWaalsContact N-O 3.14Å; T450-W461 PolarHBondContact O-N 3.07Å
451I98.1Very high96.6Very high16 Ų1614.3 Ų14.38%0.0829%0.089CC..EExtended strand (participates in β ladder)trans-126127.9175.2-54.6-177.7000107.7A381 L384 D389 R449 D458 Y459 L460A381-I451 WeakPolarHBondContact CA-O 3.27Å; L384-I451 HydrophobicContact CD2-CB 3.63Å; L384-I451 HydrophobicContact CD2-CD1 3.76Å; L384-I451 HydrophobicContact CD2-CG1 3.5Å; L384-I451 VanDerWaalsContact CD2-CG1 3.5Å; D389-I451 HydrophobicContact CB-CD1 3.72Å; R449-I451 HydrophobicContact CG-CG1 4.43Å; I451-D458 HydrophobicContact CG2-CB 4.33Å; I451-Y459 CarbonylContact C-O 3.5Å; I451-Y459 VanDerWaalsContact CA-O 3.26Å; I451-Y459 WeakPolarHBondContact CA-O 3.48Å; I451-L460 HydrophobicContact CD1-CD2 3.9Å; I451-L460 HydrophobicContact CD1-CG 3.77Å; I451-L460 HydrophobicContact CG1-CB 4.47Å; I451-L460 HydrophobicContact CG1-CD2 4.4Å; I451-L460 HydrophobicContact CG1-CG 3.86Å; I451-L460 HydrophobicContact CG2-CG 4.35Å
452T97.4Very high96.8Very high0 Ų014.3 Ų14.30%09%0.09CC..EExtended strand (participates in β ladder)trans-114.1118.6-179.358.30000110.4I377 F380 A381 D458 Y459 W461I377-T452 HydrophobicContact CG2-CG2 3.96Å; I377-T452 WeakPolarHBondContact O-CB 3.34Å; I377-T452 WeakPolarHBondContact O-CG2 3.34Å; F380-T452 WeakPolarHBondContact O-CA 3.12Å; A381-T452 HydrophobicContact CB-CG2 3.89Å; T452-D458 WeakPolarHBondContact O-CA 3.46Å; T452-Y459 PolarHBondContact N-O 2.93Å; T452-Y459 PolarHBondContact O-N 3.38Å; T452-W461 PolarHBondContact OG1-NE1 3.26Å
453A95.2Very high97Very high27 Ų2712 Ų1222%0.2238%0.076CC..EExtended strand (participates in β ladder)trans-98.187.2-179.100000110.8F380 Y457 D458F380-A453 WeakPolarHBondContact CB-O 3.32Å; F380-A453 WeakPolarHBondContact CD1-O 3.35Å; F380-A453 WeakPolarHBondContact CG-O 3.33Å; F380-A453 PolarHBondContact O-N 2.98Å; A453-Y457 CarbonylContact C-O 3.53Å; A453-Y457 WeakPolarHBondContact CA-O 3.39Å; A453-D458 VanDerWaalsContact CB-OD1 3.26Å; A453-D458 WeakPolarHBondContact CB-OD1 3.4Å
454I93.1Very high97.1Very high10 Ų1012.5 Ų12.55%0.0518%0.078CC..EExtended strand (participates in β ladder)trans-96.299.8-173.1-46.8179000108.4D372 I375 I377 F380 N456 Y457 Y459D372-I454 HydrophobicContact CB-CD1 3.75Å; I375-I454 HydrophobicContact CD1-CG2 4.44Å; I377-I454 HydrophobicContact CB-CD1 4.15Å; I377-I454 HydrophobicContact CG1-CD1 3.9Å; I377-I454 HydrophobicContact CG2-CD1 4.29Å; F380-I454 HydrophobicContact CB-CG1 4.07Å; F380-I454 HydrophobicContact CD2-CB 4.22Å; F380-I454 HydrophobicContact CD2-CG1 3.87Å; F380-I454 HydrophobicContact CD2-CG2 3.99Å; F380-I454 HydrophobicContact CE2-CG2 4.09Å; F380-I454 HydrophobicContact CG-CG1 4.24Å; I454-N456 PolarHBondContact O-N 3.2Å; I454-Y457 PolarHBondContact N-O 3.19Å; I454-Y457 PolarHBondContact O-N 2.95Å; I454-Y459 HydrophobicContact CD1-CD2 4.24Å; I454-Y459 HydrophobicContact CD1-CE2 4.46Å
455G89.7Confident97.3Very high44 Ų4412 Ų1245%0.4547%0.074SC..THydrogen-bonded Turntrans60.6-109-17600000111.1Y227Y227-G455 PolarHBondContact OH-O 2.73Å
456N93.8Very high97.3Very high8 Ų813.2 Ų13.24%0.0438%0.079CC..THydrogen-bonded Turntrans-86.4-29.3-177.661.8-69.2000114.1Y227 I454 Y480 S482Y227-N456 HydrophobicContact CD1-CB 3.63Å; Y227-N456 HydrophobicContact CD2-CB 3.65Å; Y227-N456 HydrophobicContact CE1-CB 3.68Å; Y227-N456 HydrophobicContact CE2-CB 3.72Å; Y227-N456 HydrophobicContact CG-CB 3.61Å; I454-N456 PolarHBondContact O-N 3.2Å; N456-Y480 CarbonylContact C-O 3.56Å; N456-Y480 WeakPolarHBondContact CB-O 3.35Å; N456-Y480 PolarHBondContact ND2-O 2.67Å; N456-Y480 PolarHBondContact O-N 2.86Å; N456-Y480 VanDerWaalsContact O-O 3.08Å; N456-S482 PolarHBondContact ND2-N 3.2Å
457Y95.8Very high97.2Very high4 Ų413.7 Ų13.72%0.0168%0.081CC..EExtended strand (participates in β ladder)trans-96.7146-173.8-88.1-68.9000113Y358 A453 I454 A477 T478 H506 H508 H671Y358-Y457 WeakPolarHBondContact OH-CE2 3.45Å; A453-Y457 CarbonylContact C-O 3.53Å; A453-Y457 WeakPolarHBondContact CA-O 3.39Å; I454-Y457 PolarHBondContact N-O 3.19Å; I454-Y457 PolarHBondContact O-N 2.95Å; Y457-A477 HydrophobicContact CD1-CB 4.41Å; Y457-T478 VanDerWaalsContact CD1-O 3.26Å; Y457-T478 WeakPolarHBondContact CD1-O 3.49Å; Y457-H506 AromaticContact CE2-NE2 3.88Å; Y457-H506 AromaticContact CZ-NE2 3.57Å; Y457-H506 PolarHBondContact OH-CE1 3.49Å; Y457-H506 PolarHBondContact OH-NE2 3.05Å; Y457-H508 AromaticContact CD2-CE1 3.97Å; Y457-H508 AromaticContact CE1-CE1 3.86Å; Y457-H508 AromaticContact CE1-NE2 3.91Å; Y457-H508 AromaticContact CE2-CE1 3.66Å; Y457-H508 AromaticContact CE2-NE2 3.98Å; Y457-H508 AromaticContact CZ-CE1 3.64Å; Y457-H508 AromaticContact CZ-NE2 3.58Å; Y457-H671 PolarHBondContact OH-CE1 2.93Å; Y457-H671 PolarHBondContact OH-ND1 2.82Å
458D98Very high97.1Very high46 Ų4614.5 Ų14.525%0.2469%0.087CC..EExtended strand (participates in β ladder)trans-113.8114.2170.8-65.4-100.8000108.7I451 T452 A453 T478 G479I451-D458 HydrophobicContact CG2-CB 4.33Å; T452-D458 WeakPolarHBondContact O-CA 3.46Å; A453-D458 VanDerWaalsContact CB-OD1 3.26Å; A453-D458 WeakPolarHBondContact CB-OD1 3.4Å; D458-T478 HydrophobicContact CB-CG2 3.67Å; D458-T478 PolarHBondContact N-O 3.06Å; D458-T478 PolarHBondContact O-N 3.24Å; D458-G479 VanDerWaalsContact OD2-CA 3.22Å; D458-G479 WeakPolarHBondContact OD2-CA 3.3Å
459Y98.3Very high97.1Very high2 Ų214.5 Ų14.51%0.0089%0.087CC..EExtended strand (participates in β ladder)trans-99.2122.2175.8-64.8-71.3000110.8A354 D372 I451 T452 I454 W461 V475 H476 A477 H508A354-Y459 HydrophobicContact CB-CE2 4.3Å; D372-Y459 VanDerWaalsContact OD2-CE2 3.32Å; D372-Y459 WeakPolarHBondContact OD2-CE2 3.19Å; I451-Y459 CarbonylContact C-O 3.5Å; I451-Y459 VanDerWaalsContact CA-O 3.26Å; I451-Y459 WeakPolarHBondContact CA-O 3.48Å; T452-Y459 PolarHBondContact N-O 2.93Å; T452-Y459 PolarHBondContact O-N 3.38Å; I454-Y459 HydrophobicContact CD1-CD2 4.24Å; I454-Y459 HydrophobicContact CD1-CE2 4.46Å; Y459-W461 HydrophobicContact CD2-CZ2 4.24Å; Y459-W461 AromaticContact CG-CZ2 3.9Å; Y459-W461 HydrophobicContact CG-CZ2 3.9Å; Y459-W461 PolarHBondContact O-NE1 3.35Å; Y459-V475 HydrophobicContact CD1-CG2 4.17Å; Y459-H476 WeakPolarHBondContact CA-O 3.06Å; Y459-A477 HydrophobicContact CD1-CB 4.06Å; Y459-A477 HydrophobicContact CE1-CB 3.97Å; Y459-H508 AromaticContact CE1-ND1 3.78Å; Y459-H508 AromaticContact CZ-ND1 3.87Å; Y459-H508 PolarHBondContact OH-CE1 3.29Å; Y459-H508 PolarHBondContact OH-ND1 2.71Å
460L98.3Very high97.1Very high21 Ų2113 Ų1311%0.118%0.083CC..EExtended strand (participates in β ladder)trans-91.2111173.2-71.686.2000109.3I451 V475 H476 T478 T683I451-L460 HydrophobicContact CD1-CD2 3.9Å; I451-L460 HydrophobicContact CD1-CG 3.77Å; I451-L460 HydrophobicContact CG1-CB 4.47Å; I451-L460 HydrophobicContact CG1-CD2 4.4Å; I451-L460 HydrophobicContact CG1-CG 3.86Å; I451-L460 HydrophobicContact CG2-CG 4.35Å; L460-V475 CarbonylContact O-C 3.42Å; L460-V475 VanDerWaalsContact O-CA 3.27Å; L460-V475 WeakPolarHBondContact O-CA 3.47Å; L460-H476 HydrophobicContact CB-CB 4.41Å; L460-H476 PolarHBondContact N-O 3.16Å; L460-H476 PolarHBondContact O-N 2.81Å; L460-T478 HydrophobicContact CD1-CG2 3.49Å; L460-T478 VanDerWaalsContact CD1-CG2 3.49Å; L460-T683 HydrophobicContact CD1-CG2 3.94Å
461W98.6Very high97.1Very high1 Ų113 Ų130%0.0048%0.083CC..EExtended strand (participates in β ladder)trans-100.8121.2179.4-52.297.9000110M333 V351 A354 I377 R449 T450 T452 Y459 V475 I510 F512M333-W461 HydrophobicContact CB-CB 4.47Å; M333-W461 HydrophobicContact CE-CB 3.65Å; M333-W461 WeakPolarHBondContact CE-O 3.38Å; M333-W461 HydrophobicContact SD-CB 4.16Å; V351-W461 HydrophobicContact CG1-CE3 4.35Å; V351-W461 HydrophobicContact CG1-CH2 3.99Å; V351-W461 HydrophobicContact CG1-CZ2 4.43Å; V351-W461 HydrophobicContact CG1-CZ3 3.93Å; V351-W461 HydrophobicContact CG2-CD2 4.13Å; V351-W461 HydrophobicContact CG2-CE3 3.67Å; V351-W461 HydrophobicContact CG2-CZ3 4Å; A354-W461 HydrophobicContact CB-CH2 4Å; A354-W461 HydrophobicContact CB-CZ2 4.22Å; I377-W461 HydrophobicContact CG2-CZ2 4.11Å; R449-W461 VanDerWaalsContact CA-O 3.27Å; R449-W461 WeakPolarHBondContact CA-O 3.36Å; T450-W461 HydrophobicContact CG2-CB 4.04Å; T450-W461 HydrophobicContact CG2-CG 4.3Å; T450-W461 PolarHBondContact N-O 3.43Å; T450-W461 VanDerWaalsContact N-O 3.14Å; T450-W461 PolarHBondContact O-N 3.07Å; T452-W461 PolarHBondContact OG1-NE1 3.26Å; Y459-W461 HydrophobicContact CD2-CZ2 4.24Å; Y459-W461 AromaticContact CG-CZ2 3.9Å; Y459-W461 HydrophobicContact CG-CZ2 3.9Å; Y459-W461 PolarHBondContact O-NE1 3.35Å; W461-V475 HydrophobicContact CD2-CG2 4.19Å; W461-V475 HydrophobicContact CE3-CB 3.83Å; W461-V475 HydrophobicContact CE3-CG2 3.68Å; W461-V475 HydrophobicContact CH2-CG2 3.82Å; W461-V475 HydrophobicContact CZ2-CG2 4.31Å; W461-V475 HydrophobicContact CZ3-CB 3.74Å; W461-V475 HydrophobicContact CZ3-CG1 4.48Å; W461-V475 HydrophobicContact CZ3-CG2 3.49Å; W461-V475 VanDerWaalsContact CZ3-CG2 3.49Å; W461-I510 HydrophobicContact CH2-CG1 4.27Å; W461-I510 HydrophobicContact CH2-CG2 3.96Å; W461-I510 HydrophobicContact CZ3-CG2 3.62Å; W461-F512 HydrophobicContact CE3-CE1 4.35Å; W461-F512 HydrophobicContact CE3-CZ 4.34Å; W461-F512 HydrophobicContact CZ3-CE1 4.32Å; W461-F512 HydrophobicContact CZ3-CZ 4.14Å
462D98.8Very high97.1Very high5 Ų513.1 Ų13.13%0.0278%0.083CC..EExtended strand (participates in β ladder)trans-123.5125.3179.6-71.9-32.1000111.2V447 R449 I464 K474V447-D462 HydrophobicContact CG1-CB 4.37Å; R449-D462 WeakPolarHBondContact CB-OD1 3.4Å; R449-D462 WeakPolarHBondContact CG-OD1 3.05Å; R449-D462 IonicContact CZ-OD1 3.56Å; R449-D462 VanDerWaalsContact CZ-OD1 3.32Å; R449-D462 IonicContact CZ-OD2 2.67Å; R449-D462 IonicContact NE-OD1 2.58Å; R449-D462 PolarHBondContact NE-OD1 2.92Å; R449-D462 IonicContact NE-OD2 3.61Å; R449-D462 VanDerWaalsContact NH2-CG 3.32Å; R449-D462 IonicContact NH2-OD1 2.78Å; R449-D462 PolarHBondContact NH2-OD1 2.93Å; R449-D462 VanDerWaalsContact NH2-OD1 3.12Å; R449-D462 IonicContact NH2-OD2 3.88Å; R449-D462 PolarHBondContact NH2-OD2 2.89Å; D462-I464 HydrophobicContact CB-CD1 4.16Å; D462-I464 HydrophobicContact CB-CG1 3.95Å; D462-K474 HydrophobicContact CB-CB 4.23Å; D462-K474 PolarHBondContact N-O 3.12Å; D462-K474 PolarHBondContact O-N 2.78Å
463F98.8Very high97.2Very high1 Ų113.1 Ų13.10%0.0048%0.084CC..EExtended strand (participates in β ladder)trans-104.8119.3158.2-63-18.7000109.3M333 V335 L349 V351 F448 F465 E472 A473 F512M333-F463 HydrophobicContact CE-CB 4.22Å; M333-F463 HydrophobicContact CE-CD1 3.52Å; M333-F463 HydrophobicContact CE-CD2 3.73Å; M333-F463 HydrophobicContact CE-CE1 3.69Å; M333-F463 HydrophobicContact CE-CE2 3.89Å; M333-F463 HydrophobicContact CE-CG 3.55Å; M333-F463 HydrophobicContact CE-CZ 3.87Å; M333-F463 HydrophobicContact CG-CD2 4.33Å; M333-F463 HydrophobicContact CG-CE2 4.03Å; M333-F463 HydrophobicContact CG-CZ 4.47Å; V335-F463 HydrophobicContact CB-CD2 4.2Å; V335-F463 HydrophobicContact CB-CE2 4.48Å; V335-F463 HydrophobicContact CG1-CD2 3.68Å; V335-F463 HydrophobicContact CG1-CE2 4.21Å; V335-F463 HydrophobicContact CG2-CD2 3.55Å; V335-F463 HydrophobicContact CG2-CE2 3.85Å; V335-F463 HydrophobicContact CG2-CG 4.49Å; L349-F463 HydrophobicContact CD2-CD1 4.08Å; L349-F463 HydrophobicContact CD2-CD2 4.29Å; L349-F463 HydrophobicContact CD2-CE1 4.23Å; L349-F463 HydrophobicContact CD2-CE2 4.43Å; L349-F463 HydrophobicContact CD2-CG 4.12Å; L349-F463 HydrophobicContact CD2-CZ 4.41Å; L349-F463 HydrophobicContact CG-CD1 4.44Å; L349-F463 HydrophobicContact CG-CD2 4.48Å; L349-F463 HydrophobicContact CG-CE1 4.1Å; L349-F463 HydrophobicContact CG-CE2 4.14Å; L349-F463 HydrophobicContact CG-CZ 3.94Å; L349-F463 WeakPolarHBondContact O-CE2 3.35Å; V351-F463 HydrophobicContact CG2-CZ 4.49Å; F448-F463 HydrophobicContact CD1-CB 4.29Å; F448-F463 AromaticContact CD1-CD2 4Å; F448-F463 HydrophobicContact CD1-CD2 4Å; F448-F463 HydrophobicContact CD1-CG 4.49Å; F448-F463 HydrophobicContact CE1-CD2 4.37Å; F448-F463 PolarHBondContact N-O 2.95Å; F448-F463 PolarHBondContact O-N 2.91Å; F463-F465 HydrophobicContact CB-CE2 4.08Å; F463-F465 HydrophobicContact CB-CZ 4.33Å; F463-E472 CarbonylContact C-O 3.13Å; F463-E472 VanDerWaalsContact CA-O 3.31Å; F463-E472 WeakPolarHBondContact CA-O 3.45Å; F463-A473 HydrophobicContact CD1-CB 3.74Å; F463-A473 HydrophobicContact CE1-CB 3.64Å; F463-F512 HydrophobicContact CE1-CD1 4.43Å; F463-F512 HydrophobicContact CE1-CE1 4.16Å
464I98.9Very high97.3Very high17 Ų1715 Ų159%0.0879%0.086CC..EExtended strand (participates in β ladder)trans-116.8124.7-168.6-48.6173.2000109.8A445 L446 V447 D462 Y466 V471 E472 K474A445-I464 HydrophobicContact CB-CG2 3.64Å; L446-I464 CarbonylContact O-C 3.59Å; L446-I464 VanDerWaalsContact O-CA 3.29Å; L446-I464 WeakPolarHBondContact O-CA 3.35Å; V447-I464 HydrophobicContact CG2-CG1 4.43Å; V447-I464 HydrophobicContact CG2-CG2 4.37Å; D462-I464 HydrophobicContact CB-CD1 4.16Å; D462-I464 HydrophobicContact CB-CG1 3.95Å; I464-Y466 HydrophobicContact CB-CE2 4.12Å; I464-Y466 HydrophobicContact CG2-CD2 4.32Å; I464-Y466 HydrophobicContact CG2-CE1 4.07Å; I464-Y466 HydrophobicContact CG2-CE2 3.75Å; I464-V471 CarbonylContact O-C 3.55Å; I464-V471 VanDerWaalsContact O-CA 3.28Å; I464-V471 WeakPolarHBondContact O-CA 3.24Å; I464-E472 HydrophobicContact CB-CB 4.25Å; I464-E472 PolarHBondContact N-O 3.04Å; I464-E472 PolarHBondContact O-N 2.58Å; I464-K474 HydrophobicContact CD1-CD 4.41Å
465F98.8Very high97.5Very high0 Ų014.6 Ų14.60%09%0.085CC..EExtended strand (participates in β ladder)trans-112.2112.5-176-56.3-95.2000110.3W321 F323 V335 I338 A445 L446 F448 F463 V471W321-F465 HydrophobicContact CD2-CB 4Å; W321-F465 AromaticContact CD2-CD1 3.94Å; W321-F465 HydrophobicContact CD2-CD1 3.94Å; W321-F465 HydrophobicContact CD2-CG 4.42Å; W321-F465 AromaticContact CE3-CD1 3.79Å; W321-F465 HydrophobicContact CE3-CD1 3.79Å; W321-F465 HydrophobicContact CG-CB 4.05Å; W321-F465 HydrophobicContact CG-CD1 4.46Å; W321-F465 HydrophobicContact CZ2-CB 4.44Å; W321-F465 HydrophobicContact CZ3-CD1 4.12Å; F323-F465 HydrophobicContact CD1-CD1 4.29Å; F323-F465 AromaticContact CD1-CE1 3.77Å; F323-F465 HydrophobicContact CD1-CE1 3.77Å; F323-F465 HydrophobicContact CD1-CE2 4.15Å; F323-F465 AromaticContact CD1-CZ 3.69Å; F323-F465 HydrophobicContact CD1-CZ 3.69Å; F323-F465 HydrophobicContact CD2-CZ 4.12Å; F323-F465 HydrophobicContact CE1-CD1 4.24Å; F323-F465 AromaticContact CE1-CD2 3.82Å; F323-F465 HydrophobicContact CE1-CD2 3.82Å; F323-F465 AromaticContact CE1-CE1 3.92Å; F323-F465 HydrophobicContact CE1-CE1 3.92Å; F323-F465 AromaticContact CE1-CE2 3.48Å; F323-F465 HydrophobicContact CE1-CE2 3.48Å; F323-F465 VanDerWaalsContact CE1-CE2 3.48Å; F323-F465 HydrophobicContact CE1-CG 4.2Å; F323-F465 AromaticContact CE1-CZ 3.52Å; F323-F465 HydrophobicContact CE1-CZ 3.52Å; F323-F465 HydrophobicContact CE2-CE2 4.05Å; F323-F465 AromaticContact CE2-CZ 3.97Å; F323-F465 HydrophobicContact CE2-CZ 3.97Å; F323-F465 HydrophobicContact CG-CE1 4.25Å; F323-F465 AromaticContact CG-CZ 3.99Å; F323-F465 HydrophobicContact CG-CZ 3.99Å; F323-F465 HydrophobicContact CZ-CD2 4.07Å; F323-F465 HydrophobicContact CZ-CE1 4.49Å; F323-F465 AromaticContact CZ-CE2 3.41Å; F323-F465 HydrophobicContact CZ-CE2 3.41Å; F323-F465 VanDerWaalsContact CZ-CE2 3.41Å; F323-F465 AromaticContact CZ-CZ 3.66Å; F323-F465 HydrophobicContact CZ-CZ 3.66Å; V335-F465 HydrophobicContact CG2-CZ 4.48Å; I338-F465 HydrophobicContact CD1-CE1 4.32Å; I338-F465 HydrophobicContact CG2-CD1 4.37Å; I338-F465 HydrophobicContact CG2-CE1 3.82Å; A445-F465 WeakPolarHBondContact CA-O 3.41Å; L446-F465 HydrophobicContact CB-CB 4.3Å; L446-F465 HydrophobicContact CD2-CD2 4.2Å; L446-F465 PolarHBondContact N-O 2.87Å; L446-F465 PolarHBondContact O-N 3.48Å; F448-F465 HydrophobicContact CB-CE2 4.4Å; F463-F465 HydrophobicContact CB-CE2 4.08Å; F463-F465 HydrophobicContact CB-CZ 4.33Å; F465-V471 HydrophobicContact CD1-CB 4.26Å; F465-V471 HydrophobicContact CD1-CG2 3.76Å; F465-V471 HydrophobicContact CE1-CB 4.48Å; F465-V471 HydrophobicContact CE1-CG2 3.64Å; F465-V471 HydrophobicContact CG-CG2 4.42Å; F465-V471 HydrophobicContact CZ-CG2 4.21Å
466Y98.4Very high98Very high26 Ų2613.9 Ų13.910%0.1027%0.069CC..EExtended strand (participates in β ladder)trans-93.9153-173.3-65.9-83.7000112.6W321 A445 I464 S468 G469 S470 E472W321-Y466 WeakPolarHBondContact CZ2-O 3.32Å; W321-Y466 PolarHBondContact NE1-O 3.31Å; A445-Y466 HydrophobicContact CB-CD1 3.68Å; A445-Y466 HydrophobicContact CB-CE1 3.86Å; A445-Y466 HydrophobicContact CB-CG 4.32Å; I464-Y466 HydrophobicContact CB-CE2 4.12Å; I464-Y466 HydrophobicContact CG2-CD2 4.32Å; I464-Y466 HydrophobicContact CG2-CE1 4.07Å; I464-Y466 HydrophobicContact CG2-CE2 3.75Å; Y466-S468 PolarHBondContact O-N 2.85Å; Y466-S468 VanDerWaalsContact O-N 3.11Å; Y466-G469 PolarHBondContact O-N 3.37Å; Y466-G469 VanDerWaalsContact O-N 3.17Å; Y466-S470 WeakPolarHBondContact CB-O 3.41Å; Y466-S470 WeakPolarHBondContact CD2-O 3.47Å; Y466-S470 PolarHBondContact N-O 3.22Å; Y466-E472 HydrophobicContact CE2-CB 3.82Å; Y466-E472 WeakPolarHBondContact CE2-OE2 3.32Å; Y466-E472 PolarHBondContact OH-OE2 2.84Å
467Q96.7Very high98.1Very high10 Ų1013.5 Ų13.55%0.0477%0.068CC..THydrogen-bonded Turntrans-62.4-17.5176.1-71.4169.7-63.200114L319 L426 M441 V442 S444 G469 D708L319-Q467 HydrophobicContact CD1-CG 3.82Å; L426-Q467 HydrophobicContact CD2-CB 3.89Å; M441-Q467 HydrophobicContact CE-CB 3.84Å; M441-Q467 HydrophobicContact CE-CG 4.08Å; V442-Q467 PolarHBondContact O-OE1 2.86Å; S444-Q467 VanDerWaalsContact O-CG 3.31Å; S444-Q467 WeakPolarHBondContact O-CG 2.91Å; S444-Q467 PolarHBondContact O-OE1 3.04Å; S444-Q467 VanDerWaalsContact O-OE1 3.1Å; Q467-G469 VanDerWaalsContact C-N 3.27Å; Q467-G469 PolarHBondContact O-N 3.28Å; Q467-D708 PolarHBondContact NE2-OD2 2.79Å
468S96.9Very high98.2Very high24 Ų2414.9 Ų14.917%0.1688%0.077CC..THydrogen-bonded Turntrans-81.11.8177.267.60000114.4Y466 S470 P694 P702Y466-S468 PolarHBondContact O-N 2.85Å; Y466-S468 VanDerWaalsContact O-N 3.11Å; S468-S470 VanDerWaalsContact C-N 3.29Å; S468-S470 PolarHBondContact OG-N 2.87Å; S468-S470 PolarHBondContact OG-OG 3.16Å; S468-P694 WeakPolarHBondContact O-CG 3.48Å; S468-P702 WeakPolarHBondContact O-CG 3.43Å
469G97.6Very high98.2Very high0 Ų012.7 Ų12.70%07%0.065CC..SBendtrans78.910.9-170.100000113.8W321 Y466 Q467 Y589W321-G469 VanDerWaalsContact CH2-C 3.48Å; W321-G469 WeakPolarHBondContact CH2-O 3.27Å; W321-G469 VanDerWaalsContact CZ2-CA 3.42Å; Y466-G469 PolarHBondContact O-N 3.37Å; Y466-G469 VanDerWaalsContact O-N 3.17Å; Q467-G469 VanDerWaalsContact C-N 3.27Å; Q467-G469 PolarHBondContact O-N 3.28Å; G469-Y589 WeakPolarHBondContact O-CE1 3.47Å; G469-Y589 PolarHBondContact O-OH 2.91Å
470S98.6Very high98.2Very high10 Ų1013.8 Ų13.87%0.077%0.069CC..  trans-86.9144.5172.9-50.80000110.7W321 Y466 S468 L692W321-S470 VanDerWaalsContact CZ2-O 3.28Å; W321-S470 WeakPolarHBondContact CZ2-O 3.44Å; Y466-S470 WeakPolarHBondContact CB-O 3.41Å; Y466-S470 WeakPolarHBondContact CD2-O 3.47Å; Y466-S470 PolarHBondContact N-O 3.22Å; S468-S470 VanDerWaalsContact C-N 3.29Å; S468-S470 PolarHBondContact OG-N 2.87Å; S468-S470 PolarHBondContact OG-OG 3.16Å; S470-L692 CarbonylContact C-O 3.54Å; S470-L692 WeakPolarHBondContact CA-O 3.32Å; S470-L692 WeakPolarHBondContact CB-O 3.32Å
471V98.6Very high98.2Very high0 Ų012.8 Ų12.80%06%0.064CC..EExtended strand (participates in β ladder)trans-121.8141.916861.30000109.5W321 L349 I464 F465 L692W321-V471 HydrophobicContact CH2-CB 4.27Å; L349-V471 HydrophobicContact CD2-CG2 4.19Å; I464-V471 CarbonylContact O-C 3.55Å; I464-V471 VanDerWaalsContact O-CA 3.28Å; I464-V471 WeakPolarHBondContact O-CA 3.24Å; F465-V471 HydrophobicContact CD1-CB 4.26Å; F465-V471 HydrophobicContact CD1-CG2 3.76Å; F465-V471 HydrophobicContact CE1-CB 4.48Å; F465-V471 HydrophobicContact CE1-CG2 3.64Å; F465-V471 HydrophobicContact CG-CG2 4.42Å; F465-V471 HydrophobicContact CZ-CG2 4.21Å; V471-L692 HydrophobicContact CG1-CB 3.7Å; V471-L692 HydrophobicContact CG1-CD1 3.59Å; V471-L692 HydrophobicContact CG1-CG 3.86Å; V471-L692 PolarHBondContact N-O 3.28Å; V471-L692 PolarHBondContact O-N 2.97Å
472E98.7Very high98Very high19 Ų1912.8 Ų12.89%0.0896%0.064CC..EExtended strand (participates in β ladder)trans-126.6129.8-179.8172.3177.6-171.800110F463 I464 Y466 K474 V690 I691F463-E472 CarbonylContact C-O 3.13Å; F463-E472 VanDerWaalsContact CA-O 3.31Å; F463-E472 WeakPolarHBondContact CA-O 3.45Å; I464-E472 HydrophobicContact CB-CB 4.25Å; I464-E472 PolarHBondContact N-O 3.04Å; I464-E472 PolarHBondContact O-N 2.58Å; Y466-E472 HydrophobicContact CE2-CB 3.82Å; Y466-E472 WeakPolarHBondContact CE2-OE2 3.32Å; Y466-E472 PolarHBondContact OH-OE2 2.84Å; E472-K474 HydrophobicContact CG-CB 4.16Å; E472-K474 WeakPolarHBondContact OE1-CD 3.33Å; E472-V690 WeakPolarHBondContact CA-O 3.41Å; E472-I691 HydrophobicContact CB-CG1 4.14Å; E472-I691 HydrophobicContact CB-CG2 4.35Å; E472-I691 HydrophobicContact CG-CG1 3.83Å
473A98.8Very high97.9Very high1 Ų112.6 Ų12.61%0.0086%0.063CC..EExtended strand (participates in β ladder)trans-96.9123.8162.700000108.9L349 F463 F512 G689 V690L349-A473 HydrophobicContact CD1-CB 4.07Å; L349-A473 HydrophobicContact CD2-CB 4.22Å; L349-A473 HydrophobicContact CG-CB 4.48Å; F463-A473 HydrophobicContact CD1-CB 3.74Å; F463-A473 HydrophobicContact CE1-CB 3.64Å; A473-F512 HydrophobicContact CB-CD1 4.07Å; A473-F512 HydrophobicContact CB-CE1 4Å; A473-F512 HydrophobicContact CB-CG 4.38Å; A473-F512 HydrophobicContact CB-CZ 4.27Å; A473-G689 CarbonylContact O-C 3.57Å; A473-G689 WeakPolarHBondContact O-CA 3.18Å; A473-V690 HydrophobicContact CB-CG1 4.14Å; A473-V690 PolarHBondContact N-O 3.24Å; A473-V690 PolarHBondContact O-N 2.98Å
474K98.4Very high97.8Very high65 Ų6512.6 Ų12.628%0.2836%0.063SC..EExtended strand (participates in β ladder)trans-135.3141.6-174.9-165.2178.1-167.3-158.30110.7D462 I464 E472 H476 G688D462-K474 HydrophobicContact CB-CB 4.23Å; D462-K474 PolarHBondContact N-O 3.12Å; D462-K474 PolarHBondContact O-N 2.78Å; I464-K474 HydrophobicContact CD1-CD 4.41Å; E472-K474 HydrophobicContact CG-CB 4.16Å; E472-K474 WeakPolarHBondContact OE1-CD 3.33Å; K474-H476 VanDerWaalsContact CD-CE1 3.42Å; K474-H476 WeakPolarHBondContact CD-CE1 3.34Å; K474-H476 WeakPolarHBondContact CE-CE1 3.37Å; K474-H476 WeakPolarHBondContact CE-NE2 3.36Å; K474-H476 PolarHBondContact NZ-CE1 2.7Å; K474-H476 VanDerWaalsContact NZ-CE1 3.31Å; K474-H476 PolarHBondContact NZ-NE2 3.47Å; K474-G688 WeakPolarHBondContact CA-O 3.33Å
475V98.3Very high97.8Very high3 Ų312.7 Ų12.72%0.0186%0.063CC..EExtended strand (participates in β ladder)trans-126.7142.7172.961.70000109.7Y459 L460 W461 I510 F512 T667 G687 G688Y459-V475 HydrophobicContact CD1-CG2 4.17Å; L460-V475 CarbonylContact O-C 3.42Å; L460-V475 VanDerWaalsContact O-CA 3.27Å; L460-V475 WeakPolarHBondContact O-CA 3.47Å; W461-V475 HydrophobicContact CD2-CG2 4.19Å; W461-V475 HydrophobicContact CE3-CB 3.83Å; W461-V475 HydrophobicContact CE3-CG2 3.68Å; W461-V475 HydrophobicContact CH2-CG2 3.82Å; W461-V475 HydrophobicContact CZ2-CG2 4.31Å; W461-V475 HydrophobicContact CZ3-CB 3.74Å; W461-V475 HydrophobicContact CZ3-CG1 4.48Å; W461-V475 HydrophobicContact CZ3-CG2 3.49Å; W461-V475 VanDerWaalsContact CZ3-CG2 3.49Å; V475-I510 HydrophobicContact CG1-CB 4.24Å; V475-I510 HydrophobicContact CG1-CD1 3.95Å; V475-I510 HydrophobicContact CG1-CG1 3.94Å; V475-I510 HydrophobicContact CG1-CG2 4.13Å; V475-I510 HydrophobicContact CG2-CG1 4.48Å; V475-F512 HydrophobicContact CB-CZ 4.43Å; V475-F512 HydrophobicContact CG1-CZ 4.46Å; V475-T667 HydrophobicContact CG1-CG2 4.26Å; V475-G687 CarbonylContact O-C 3.48Å; V475-G687 WeakPolarHBondContact O-CA 3.23Å; V475-G688 PolarHBondContact N-O 3.25Å; V475-G688 PolarHBondContact O-N 2.53Å
476H98.2Very high97.6Very high28 Ų2814.7 Ų14.713%0.137%0.074CC..EExtended strand (participates in β ladder)trans-128.2149162.9-50.783.2000109.7Y459 L460 K474 T683 N686Y459-H476 WeakPolarHBondContact CA-O 3.06Å; L460-H476 HydrophobicContact CB-CB 4.41Å; L460-H476 PolarHBondContact N-O 3.16Å; L460-H476 PolarHBondContact O-N 2.81Å; K474-H476 VanDerWaalsContact CD-CE1 3.42Å; K474-H476 WeakPolarHBondContact CD-CE1 3.34Å; K474-H476 WeakPolarHBondContact CE-CE1 3.37Å; K474-H476 WeakPolarHBondContact CE-NE2 3.36Å; K474-H476 PolarHBondContact NZ-CE1 2.7Å; K474-H476 VanDerWaalsContact NZ-CE1 3.31Å; K474-H476 PolarHBondContact NZ-NE2 3.47Å; H476-T683 HydrophobicContact CB-CG2 4.06Å; H476-T683 PolarHBondContact CD2-O 3.25Å; H476-N686 CarbonylContact C-O 3.49Å; H476-N686 WeakPolarHBondContact CA-O 3.41Å; H476-N686 WeakPolarHBondContact CB-O 3.5Å
477A97.4Very high97.5Very high1 Ų114.2 Ų14.21%0.0087%0.073CC..EExtended strand (participates in β ladder)trans-103.9139.417200000110.5Y457 Y459 F669 N686Y457-A477 HydrophobicContact CD1-CB 4.41Å; Y459-A477 HydrophobicContact CD1-CB 4.06Å; Y459-A477 HydrophobicContact CE1-CB 3.97Å; A477-F669 HydrophobicContact CB-CE1 4.12Å; A477-F669 HydrophobicContact CB-CZ 3.79Å; A477-N686 PolarHBondContact N-O 3.22Å
478T98.3Very high97.4Very high33 Ų3321.5 Ų21.520%0.20211%0.113CC..EExtended strand (participates in β ladder)trans-145.5-164.9167.8-169.70000108.5Y457 D458 L460 T681 T683Y457-T478 VanDerWaalsContact CD1-O 3.26Å; Y457-T478 WeakPolarHBondContact CD1-O 3.49Å; D458-T478 HydrophobicContact CB-CG2 3.67Å; D458-T478 PolarHBondContact N-O 3.06Å; D458-T478 PolarHBondContact O-N 3.24Å; L460-T478 HydrophobicContact CD1-CG2 3.49Å; L460-T478 VanDerWaalsContact CD1-CG2 3.49Å; T478-T681 WeakPolarHBondContact CA-O 3.16Å; T478-T681 WeakPolarHBondContact CB-O 3.5Å; T478-T681 PolarHBondContact OG1-O 3.24Å; T478-T683 HydrophobicContact CG2-CG2 4.29Å
479G97.4Very high97.2Very high0 Ų022.6 Ų22.60%013%0.127CC..EExtended strand (participates in β ladder)trans88.5-163.7-174.500000112.2D458 N680 T681D458-G479 VanDerWaalsContact OD2-CA 3.22Å; D458-G479 WeakPolarHBondContact OD2-CA 3.3Å; G479-N680 VanDerWaalsContact C-CG 3.49Å; G479-N680 VanDerWaalsContact C-ND2 3.26Å; G479-N680 CarbonylContact O-C 3.57Å; G479-N680 WeakPolarHBondContact O-CA 3.44Å; G479-N680 WeakPolarHBondContact O-CB 3.24Å; G479-N680 PolarHBondContact O-ND2 3.28Å; G479-T681 PolarHBondContact O-N 3.11Å
480Y98.3Very high97Very high25 Ų2522.6 Ų22.610%0.09813%0.127CC..PPolyproline II helixtrans-85.8140.2-176.6-60.9-82.8000111.1Y227 I228 A286 L288 N456 P679 N680Y227-Y480 HydrophobicContact CD2-CD2 4.01Å; Y227-Y480 AromaticContact CD2-CG 3.99Å; Y227-Y480 HydrophobicContact CD2-CG 3.99Å; Y227-Y480 HydrophobicContact CE2-CD2 4.45Å; I228-Y480 HydrophobicContact CD1-CD1 4.36Å; I228-Y480 HydrophobicContact CG1-CD1 3.93Å; A286-Y480 HydrophobicContact CB-CD1 4.31Å; A286-Y480 HydrophobicContact CB-CE1 3.73Å; A286-Y480 WeakPolarHBondContact O-CE1 3.44Å; A286-Y480 PolarHBondContact O-OH 3.17Å; A286-Y480 VanDerWaalsContact O-OH 3.05Å; L288-Y480 HydrophobicContact CD1-CE2 4.43Å; L288-Y480 VanDerWaalsContact CD1-OH 3.32Å; L288-Y480 WeakPolarHBondContact CD1-OH 3.29Å; L288-Y480 WeakPolarHBondContact CG-OH 3.26Å; N456-Y480 CarbonylContact C-O 3.56Å; N456-Y480 WeakPolarHBondContact CB-O 3.35Å; N456-Y480 PolarHBondContact ND2-O 2.67Å; N456-Y480 PolarHBondContact O-N 2.86Å; N456-Y480 VanDerWaalsContact O-O 3.08Å; Y480-P679 WeakPolarHBondContact CD1-O 3.17Å; Y480-P679 HydrophobicContact CE1-CB 4.45Å; Y480-P679 WeakPolarHBondContact CE1-O 3.42Å; Y480-N680 WeakPolarHBondContact CD1-ND2 3.46Å; Y480-N680 WeakPolarHBondContact CE1-ND2 3.28Å; Y480-N680 PolarHBondContact N-ND2 3.12Å
481I97.6Very high96.9Very high0 Ų027.7 Ų27.70%015%0.153CC..PPolyproline II helixtrans-65.5152.9163.364171.8000110.4Y227 I228 V497 P673 D677 I678 T681Y227-I481 WeakPolarHBondContact CB-O 3.29Å; I228-I481 HydrophobicContact CD1-CD1 4.31Å; I228-I481 HydrophobicContact CD1-CG1 3.57Å; I481-V497 HydrophobicContact CD1-CG2 3.96Å; I481-P673 HydrophobicContact CD1-CB 3.77Å; I481-P673 HydrophobicContact CD1-CG 4.33Å; I481-P673 HydrophobicContact CG2-CB 4.21Å; I481-P673 HydrophobicContact CG2-CG 4.18Å; I481-D677 HydrophobicContact CG2-CB 4.07Å; I481-I678 HydrophobicContact CD1-CD1 4.25Å; I481-T681 WeakPolarHBondContact CG2-OG1 3.22Å
482S95.1Very high96.8Very high0 Ų036.4 Ų36.40%019%0.191CC..PPolyproline II helixtrans-80.1143.2160.7-172.10000109M365 N456M365-S482 PolarHBondContact SD-OG 2.79Å; M365-S482 VanDerWaalsContact SD-OG 3.41Å; N456-S482 PolarHBondContact ND2-N 3.2Å
483S96.7Very high96.8Very high2 Ų240 Ų401%0.01421%0.205CC..EExtended strand (participates in β ladder)trans-139.1159.8-176.478.40000112.7F220 Y227 P230 T501 I502F220-S483 WeakPolarHBondContact CZ-O 3.39Å; Y227-S483 WeakPolarHBondContact O-CB 3.44Å; Y227-S483 PolarHBondContact O-OG 3.29Å; P230-S483 WeakPolarHBondContact CD-OG 3.42Å; P230-S483 WeakPolarHBondContact CG-OG 3.46Å; S483-T501 WeakPolarHBondContact OG-CG2 3.41Å; S483-I502 VanDerWaalsContact CA-O 3.23Å; S483-I502 WeakPolarHBondContact CA-O 3.48Å; S483-I502 WeakPolarHBondContact CB-O 3.44Å
484S97.4Very high96.7Very high1 Ų140.2 Ų40.21%0.00721%0.207CC..EExtended strand (participates in β ladder)trans-120.2159.6172.874.50000111.8P230 T362 I502 N504P230-S484 VanDerWaalsContact CG-C 3.46Å; P230-S484 WeakPolarHBondContact CG-O 3.2Å; T362-S484 WeakPolarHBondContact OG1-CB 3.46Å; S484-I502 PolarHBondContact N-O 2.87Å; S484-I502 VanDerWaalsContact N-O 3.07Å; S484-I502 PolarHBondContact O-N 3.04Å; S484-N504 WeakPolarHBondContact CB-OD1 3.42Å; S484-N504 PolarHBondContact N-OD1 3.01Å; S484-N504 PolarHBondContact OG-OD1 3.33Å
485F97Very high96.7Very high19 Ų1941.8 Ų41.88%0.08322%0.215CC..EExtended strand (participates in β ladder)trans-68.7139176-172.6-101.7000110.5P230 G232 I277 V487 N490 N500P230-F485 HydrophobicContact CB-CB 4.25Å; P230-F485 WeakPolarHBondContact O-CD2 3.32Å; G232-F485 VanDerWaalsContact CA-CD1 3.48Å; G232-F485 VanDerWaalsContact CA-CG 3.41Å; G232-F485 VanDerWaalsContact N-CG 3.33Å; I277-F485 HydrophobicContact CD1-CE1 4.08Å; I277-F485 HydrophobicContact CD1-CZ 4.08Å; I277-F485 HydrophobicContact CG1-CE1 4.48Å; I277-F485 HydrophobicContact CG1-CZ 4.34Å; F485-V487 HydrophobicContact CD1-CG1 4.01Å; F485-V487 PolarHBondContact O-N 2.77Å; F485-N490 PolarHBondContact O-ND2 3.38Å; F485-N500 WeakPolarHBondContact CA-O 3.44Å; F485-N500 HydrophobicContact CD2-CB 3.97Å; F485-N500 HydrophobicContact CE2-CB 3.48Å; F485-N500 VanDerWaalsContact CE2-CB 3.48Å; F485-N500 HydrophobicContact CZ-CB 3.96Å
486N96.1Very high96.7Very high42 Ų4246.1 Ų46.123%0.22524%0.236CC..  trans-66.1119179.4-170.613.7000111.4Q496 N500 I502N486-Q496 PolarHBondContact ND2-OE1 3.07Å; N486-Q496 VanDerWaalsContact ND2-OE1 3.17Å; N486-N500 HydrophobicContact CB-CB 4.31Å; N486-N500 PolarHBondContact N-O 2.82Å; N486-I502 HydrophobicContact CB-CD1 4.18Å; N486-I502 HydrophobicContact CB-CG1 4.01Å
487V95.6Very high96.7Very high15 Ų1545.6 Ų45.69%0.09123%0.234CC..  trans-136.7159.6176.4-66.90000109.2I361 T362 F485 G489 N490I361-V487 HydrophobicContact CD1-CG2 3.58Å; I361-V487 HydrophobicContact CG1-CG2 3.82Å; T362-V487 HydrophobicContact CG2-CG2 3.95Å; F485-V487 HydrophobicContact CD1-CG1 4.01Å; F485-V487 PolarHBondContact O-N 2.77Å; V487-G489 PolarHBondContact O-N 3.28Å; V487-N490 WeakPolarHBondContact CG2-ND2 3.3Å; V487-N490 PolarHBondContact N-ND2 2.85Å; V487-N490 WeakPolarHBondContact O-CB 3.45Å; V487-N490 PolarHBondContact O-N 2.9Å; V487-N490 VanDerWaalsContact O-N 3.17Å
488D93.8Very high96.6Very high164 Ų16446.2 Ų46.288%0.87724%0.239SC*.THydrogen-bonded Turntrans-55.5125.9-175.6-69.6-17.4000112.4I361I361-D488 WeakPolarHBondContact CD1-O 3.42Å
489G93.4Very high96.4Very high46 Ų4648.1 Ų48.147%0.47425%0.246SC..THydrogen-bonded Turntrans94.8-8.317900000115.6V487 L491 K492V487-G489 PolarHBondContact O-N 3.28Å; G489-L491 VanDerWaalsContact C-N 3.26Å; G489-L491 PolarHBondContact O-N 2.9Å; G489-K492 PolarHBondContact O-N 2.84Å
490N94.4Very high96.3Very high0 Ų051.1 Ų51.10%026%0.262CS..G310 helixtrans-63.1-26.9-177.8-97.8-14000114.4I361 F485 V487 K492 Y493 I502I361-N490 HydrophobicContact CD1-CB 4.46Å; I361-N490 VanDerWaalsContact CD1-OD1 3.32Å; I361-N490 WeakPolarHBondContact CD1-OD1 3.46Å; I361-N490 WeakPolarHBondContact CG1-OD1 3.44Å; F485-N490 PolarHBondContact O-ND2 3.38Å; V487-N490 WeakPolarHBondContact CG2-ND2 3.3Å; V487-N490 PolarHBondContact N-ND2 2.85Å; V487-N490 WeakPolarHBondContact O-CB 3.45Å; V487-N490 PolarHBondContact O-N 2.9Å; V487-N490 VanDerWaalsContact O-N 3.17Å; N490-K492 PolarHBondContact O-N 3.23Å; N490-Y493 WeakPolarHBondContact O-CA 3.38Å; N490-Y493 PolarHBondContact O-N 3.16Å; N490-I502 HydrophobicContact CB-CD1 4.33Å; N490-I502 HydrophobicContact CB-CG1 3.9Å; N490-I502 HydrophobicContact CB-CG2 4.39Å
491L96Very high96.2Very high117 Ų11750.1 Ų50.161%0.61326%0.258SS*.G310 helixtrans-64.4-9.6-176.2-64.8178.2000114.2G489 Y493 G494 Q496 I502G489-L491 VanDerWaalsContact C-N 3.26Å; G489-L491 PolarHBondContact O-N 2.9Å; L491-Y493 VanDerWaalsContact C-N 3.27Å; L491-G494 CarbonylContact C-O 3.59Å; L491-G494 WeakPolarHBondContact CA-O 2.99Å; L491-Q496 HydrophobicContact CD2-CB 4.47Å; L491-I502 HydrophobicContact CD2-CD1 4.01Å
492K96.7Very high96.2Very high183 Ų18350.1 Ų50.180%0.79626%0.258SS*.G310 helixtrans-75.8-16.8168.9-65-177.8-178.5179.30113.2G489 N490G489-K492 PolarHBondContact O-N 2.84Å; N490-K492 PolarHBondContact O-N 3.23Å
493Y97.7Very high96.4Very high94 Ų9450.1 Ų50.137%0.36926%0.258SS..SBendtrans-120.718.6-172.2-58-84.2000112.3I361 N490 L491 N504 I505I361-Y493 HydrophobicContact CG2-CD2 3.39Å; I361-Y493 HydrophobicContact CG2-CE2 3.24Å; I361-Y493 HydrophobicContact CG2-CG 4.44Å; N490-Y493 WeakPolarHBondContact O-CA 3.38Å; N490-Y493 PolarHBondContact O-N 3.16Å; L491-Y493 VanDerWaalsContact C-N 3.27Å; Y493-N504 WeakPolarHBondContact O-CA 2.96Å; Y493-I505 WeakPolarHBondContact O-CG2 3.33Å; Y493-I505 PolarHBondContact O-N 3.35Å
494G97.6Very high96.5Very high6 Ų650 Ų506%0.06226%0.258CS..EExtended strand (participates in β ladder)trans153.8-179.6-179.800000113L491 G503L491-G494 CarbonylContact C-O 3.59Å; L491-G494 WeakPolarHBondContact CA-O 2.99Å; G494-G503 VanDerWaalsContact CA-O 3.24Å; G494-G503 WeakPolarHBondContact CA-O 3.43Å
495H98.3Very high96.5Very high99 Ų9952.3 Ų52.346%0.45827%0.269SS..EExtended strand (participates in β ladder)trans-107.3152.3175.3-59.9140000111.1V497 I502 G503 P673H495-V497 PolarHBondContact O-N 2.93Å; H495-I502 WeakPolarHBondContact O-CA 3.21Å; H495-G503 PolarHBondContact N-O 3.38Å; H495-G503 PolarHBondContact O-N 2.64Å; H495-P673 PolarHBondContact ND1-O 3.45Å
496Q98Very high96.6Very high94 Ų9451.5 Ų51.544%0.43927%0.266SS..EExtended strand (participates in β ladder)trans-74.3122.3165.5-171.5177.4-20.400109.4N486 L491 A498 T501 I502N486-Q496 PolarHBondContact ND2-OE1 3.07Å; N486-Q496 VanDerWaalsContact ND2-OE1 3.17Å; L491-Q496 HydrophobicContact CD2-CB 4.47Å; Q496-A498 WeakPolarHBondContact CG-O 3.3Å; Q496-A498 PolarHBondContact NE2-O 3.09Å; Q496-T501 WeakPolarHBondContact CA-O 3.09Å; Q496-T501 WeakPolarHBondContact CG-O 3.35Å; Q496-I502 HydrophobicContact CB-CD1 3.84Å; Q496-I502 HydrophobicContact CG-CD1 4.33Å
497V97.8Very high96.6Very high17 Ų1750.2 Ų50.210%0.10326%0.26CS..EExtended strand (participates in β ladder)trans-114.9-16.2-173.9-62.60000113.3I481 H495 T501 H674 I678I481-V497 HydrophobicContact CD1-CG2 3.96Å; H495-V497 PolarHBondContact O-N 2.93Å; V497-T501 HydrophobicContact CG2-CG2 4.02Å; V497-T501 PolarHBondContact N-O 2.84Å; V497-H674 WeakPolarHBondContact CG1-O 3.44Å; V497-I678 HydrophobicContact CB-CD1 4.2Å; V497-I678 HydrophobicContact CB-CG1 3.98Å; V497-I678 HydrophobicContact CG2-CD1 3.93Å; V497-I678 HydrophobicContact CG2-CG1 4.22Å
498A96Very high96.7Very high14 Ų1449.5 Ų49.512%0.11626%0.255CS..EExtended strand (participates in β ladder)trans-150.9178.9170.900000109.9I228 Y285 Q496 N500 T501I228-A498 HydrophobicContact CG2-CB 4.07Å; Y285-A498 HydrophobicContact CD2-CB 3.81Å; Y285-A498 HydrophobicContact CE2-CB 4.31Å; Y285-A498 HydrophobicContact CG-CB 4.2Å; Q496-A498 WeakPolarHBondContact CG-O 3.3Å; Q496-A498 PolarHBondContact NE2-O 3.09Å; A498-N500 PolarHBondContact O-N 3.13Å; A498-N500 VanDerWaalsContact O-N 3.14Å; A498-T501 HydrophobicContact CB-CG2 4.39Å; A498-T501 PolarHBondContact O-N 3.22Å; A498-T501 VanDerWaalsContact O-N 3.13Å
499E94.1Very high97Very high73 Ų7341.8 Ų41.834%0.34121%0.214SC..THydrogen-bonded Turntrans-57.3120.7177.6-171.3175.7174.200110.6V282 Y285 T501V282-E499 VanDerWaalsContact CG1-OE2 3.3Å; V282-E499 WeakPolarHBondContact CG1-OE2 3.16Å; Y285-E499 HydrophobicContact CE2-CB 4.14Å; E499-T501 PolarHBondContact O-N 3.44Å; E499-T501 VanDerWaalsContact O-N 3.11Å; E499-T501 PolarHBondContact O-OG1 2.9Å
500N94.2Very high97.2Very high63 Ų6339.8 Ų39.834%0.33719%0.192SC..THydrogen-bonded Turntrans5227.8-176.1-54.7-41.6000115.5F485 N486 A498F485-N500 WeakPolarHBondContact CA-O 3.44Å; F485-N500 HydrophobicContact CD2-CB 3.97Å; F485-N500 HydrophobicContact CE2-CB 3.48Å; F485-N500 VanDerWaalsContact CE2-CB 3.48Å; F485-N500 HydrophobicContact CZ-CB 3.96Å; N486-N500 HydrophobicContact CB-CB 4.31Å; N486-N500 PolarHBondContact N-O 2.82Å; A498-N500 PolarHBondContact O-N 3.13Å; A498-N500 VanDerWaalsContact O-N 3.14Å
501T97Very high97.4Very high3 Ų339.8 Ų39.82%0.01819%0.192CC..EExtended strand (participates in β ladder)trans-124117.6-174.3-56.70000110.3I228 P230 S483 Q496 V497 A498 E499I228-T501 HydrophobicContact CG2-CG2 4.3Å; I228-T501 PolarHBondContact O-OG1 2.81Å; P230-T501 HydrophobicContact CG-CG2 4.09Å; S483-T501 WeakPolarHBondContact OG-CG2 3.41Å; Q496-T501 WeakPolarHBondContact CA-O 3.09Å; Q496-T501 WeakPolarHBondContact CG-O 3.35Å; V497-T501 HydrophobicContact CG2-CG2 4.02Å; V497-T501 PolarHBondContact N-O 2.84Å; A498-T501 HydrophobicContact CB-CG2 4.39Å; A498-T501 PolarHBondContact O-N 3.22Å; A498-T501 VanDerWaalsContact O-N 3.13Å; E499-T501 PolarHBondContact O-N 3.44Å; E499-T501 VanDerWaalsContact O-N 3.11Å; E499-T501 PolarHBondContact O-OG1 2.9Å
502I98.3Very high97.5Very high0 Ų034.2 Ų34.20%016%0.163CC..EExtended strand (participates in β ladder)trans-99.6119.9177-59.5-62.9000108.8S483 S484 N486 N490 L491 H495 Q496 N504S483-I502 VanDerWaalsContact CA-O 3.23Å; S483-I502 WeakPolarHBondContact CA-O 3.48Å; S483-I502 WeakPolarHBondContact CB-O 3.44Å; S484-I502 PolarHBondContact N-O 2.87Å; S484-I502 VanDerWaalsContact N-O 3.07Å; S484-I502 PolarHBondContact O-N 3.04Å; N486-I502 HydrophobicContact CB-CD1 4.18Å; N486-I502 HydrophobicContact CB-CG1 4.01Å; N490-I502 HydrophobicContact CB-CD1 4.33Å; N490-I502 HydrophobicContact CB-CG1 3.9Å; N490-I502 HydrophobicContact CB-CG2 4.39Å; L491-I502 HydrophobicContact CD2-CD1 4.01Å; H495-I502 WeakPolarHBondContact O-CA 3.21Å; Q496-I502 HydrophobicContact CB-CD1 3.84Å; Q496-I502 HydrophobicContact CG-CD1 4.33Å; I502-N504 PolarHBondContact O-N 2.76Å; I502-N504 PolarHBondContact O-OD1 2.76Å
503G98Very high97.6Very high0 Ų025.9 Ų25.90%013%0.127CC..EExtended strand (participates in β ladder)trans-77.9106.8166.800000109.1G494 H495G494-G503 VanDerWaalsContact CA-O 3.24Å; G494-G503 WeakPolarHBondContact CA-O 3.43Å; H495-G503 PolarHBondContact N-O 3.38Å; H495-G503 PolarHBondContact O-N 2.64Å
504N98.3Very high97.7Very high0 Ų021.4 Ų21.40%011%0.109CC..EExtended strand (participates in β ladder)trans-70.9136-173.7-72.297.8000112Y358 G359 S360 S484 Y493 I502 H506 P673Y358-N504 HydrophobicContact CD1-CB 4.01Å; G359-N504 WeakPolarHBondContact O-CB 3.42Å; G359-N504 PolarHBondContact O-ND2 2.79Å; S360-N504 WeakPolarHBondContact CB-ND2 3.45Å; S360-N504 PolarHBondContact OG-ND2 3.14Å; S484-N504 WeakPolarHBondContact CB-OD1 3.42Å; S484-N504 PolarHBondContact N-OD1 3.01Å; S484-N504 PolarHBondContact OG-OD1 3.33Å; Y493-N504 WeakPolarHBondContact O-CA 2.96Å; I502-N504 PolarHBondContact O-N 2.76Å; I502-N504 PolarHBondContact O-OD1 2.76Å; N504-H506 PolarHBondContact O-ND1 3.18Å; N504-P673 WeakPolarHBondContact O-CD 3.46Å; N504-P673 VanDerWaalsContact O-CG 3.31Å; N504-P673 WeakPolarHBondContact O-CG 3.36Å
505I98.4Very high97.7Very high50 Ų5021.1 Ų21.126%0.25611%0.106SC..  trans-58.7138170.2-172.5170.2000110Y358 G359 Y493 L670 I672Y358-I505 CarbonylContact C-O 3.59Å; Y358-I505 WeakPolarHBondContact CA-O 3.47Å; G359-I505 PolarHBondContact N-O 2.74Å; Y493-I505 WeakPolarHBondContact O-CG2 3.33Å; Y493-I505 PolarHBondContact O-N 3.35Å; I505-L670 HydrophobicContact CD1-CD1 4.18Å; I505-L670 HydrophobicContact CG1-CD1 4.03Å; I505-I672 HydrophobicContact CD1-CD1 4.28Å; I505-I672 HydrophobicContact CD1-CG1 3.81Å; I505-I672 HydrophobicContact CG1-CG1 3.86Å
506H98Very high97.8Very high2 Ų216.5 Ų16.51%0.0099%0.085CC..EExtended strand (participates in β ladder)trans-158.6159.7174.555-74.8000111.7V357 Y358 Y457 N504 H508 H671V357-H506 CarbonylContact O-C 3.56Å; V357-H506 WeakPolarHBondContact O-CA 2.85Å; V357-H506 WeakPolarHBondContact O-CB 3.35Å; Y358-H506 HydrophobicContact CD1-CB 3.62Å; Y358-H506 AromaticContact CD1-CG 3.9Å; Y358-H506 AromaticContact CD1-ND1 3.99Å; Y358-H506 HydrophobicContact CD2-CB 4.14Å; Y358-H506 HydrophobicContact CE1-CB 3.86Å; Y358-H506 AromaticContact CE1-CG 3.64Å; Y358-H506 AromaticContact CE1-ND1 3.66Å; Y358-H506 HydrophobicContact CE2-CB 4.36Å; Y358-H506 HydrophobicContact CG-CB 3.79Å; Y457-H506 AromaticContact CE2-NE2 3.88Å; Y457-H506 AromaticContact CZ-NE2 3.57Å; Y457-H506 PolarHBondContact OH-CE1 3.49Å; Y457-H506 PolarHBondContact OH-NE2 3.05Å; N504-H506 PolarHBondContact O-ND1 3.18Å; H506-H508 AromaticContact CD2-CD2 3.72Å; H506-H508 AromaticContact CD2-NE2 3.38Å; H506-H508 PolarHBondContact CD2-NE2 2.88Å; H506-H508 AromaticContact NE2-CD2 3.85Å; H506-H508 AromaticContact NE2-NE2 3.16Å; H506-H508 PolarHBondContact NE2-NE2 3.15Å; H506-H508 VanDerWaalsContact NE2-NE2 3.16Å; H506-H671 AromaticContact CE1-CE1 4Å; H506-H671 AromaticContact CE1-CG 3.69Å; H506-H671 AromaticContact CE1-ND1 3.24Å; H506-H671 PolarHBondContact CE1-ND1 3.29Å; H506-H671 PolarHBondContact N-O 2.97Å; H506-H671 AromaticContact NE2-CG 3.67Å; H506-H671 AromaticContact NE2-ND1 3.06Å; H506-H671 PolarHBondContact NE2-ND1 2.82Å; H506-H671 CarbonylContact O-C 3.6Å; H506-H671 WeakPolarHBondContact O-CA 3.46Å; H506-H671 WeakPolarHBondContact O-CB 3.36Å; H506-H671 PolarHBondContact O-N 3.23Å
507T97.6Very high97.8Very high15 Ų1512 Ų129%0.0926%0.064CC..EExtended strand (participates in β ladder)trans-112.3131.5173.6-54.70000109.6S356 V357 F509 T597 L670S356-T507 VanDerWaalsContact CA-O 3.31Å; S356-T507 WeakPolarHBondContact CA-O 3.4Å; V357-T507 PolarHBondContact N-O 2.71Å; V357-T507 VanDerWaalsContact N-O 3.16Å; V357-T507 PolarHBondContact O-N 2.99Å; T507-F509 HydrophobicContact CG2-CD2 3.76Å; T507-F509 HydrophobicContact CG2-CE1 4.3Å; T507-F509 HydrophobicContact CG2-CE2 3.24Å; T507-F509 HydrophobicContact CG2-CG 4.49Å; T507-F509 HydrophobicContact CG2-CZ 3.54Å; T507-T597 WeakPolarHBondContact CG2-OG1 3.46Å; T507-L670 WeakPolarHBondContact OG1-CD1 3.5Å
508H98.1Very high97.8Very high0 Ų011.2 Ų11.20%06%0.059CC..EExtended strand (participates in β ladder)trans-88.7130.2167.4-69-91.3000109.7M355 Y457 Y459 H506 I510 G668 F669 H671M355-H508 CarbonylContact O-C 3.07Å; M355-H508 WeakPolarHBondContact O-CA 3.48Å; Y457-H508 AromaticContact CD2-CE1 3.97Å; Y457-H508 AromaticContact CE1-CE1 3.86Å; Y457-H508 AromaticContact CE1-NE2 3.91Å; Y457-H508 AromaticContact CE2-CE1 3.66Å; Y457-H508 AromaticContact CE2-NE2 3.98Å; Y457-H508 AromaticContact CZ-CE1 3.64Å; Y457-H508 AromaticContact CZ-NE2 3.58Å; Y459-H508 AromaticContact CE1-ND1 3.78Å; Y459-H508 AromaticContact CZ-ND1 3.87Å; Y459-H508 PolarHBondContact OH-CE1 3.29Å; Y459-H508 PolarHBondContact OH-ND1 2.71Å; H506-H508 AromaticContact CD2-CD2 3.72Å; H506-H508 AromaticContact CD2-NE2 3.38Å; H506-H508 PolarHBondContact CD2-NE2 2.88Å; H506-H508 AromaticContact NE2-CD2 3.85Å; H506-H508 AromaticContact NE2-NE2 3.16Å; H506-H508 PolarHBondContact NE2-NE2 3.15Å; H506-H508 VanDerWaalsContact NE2-NE2 3.16Å; H508-I510 HydrophobicContact CB-CD1 4.24Å; H508-G668 CarbonylContact O-C 3.48Å; H508-G668 WeakPolarHBondContact O-CA 3.39Å; H508-F669 HydrophobicContact CB-CD1 4.2Å; H508-F669 HydrophobicContact CB-CE1 3.93Å; H508-F669 HydrophobicContact CB-CZ 4.21Å; H508-F669 AromaticContact CD2-CE1 3.92Å; H508-F669 AromaticContact CD2-CE2 3.54Å; H508-F669 AromaticContact CD2-CZ 3.3Å; H508-F669 WeakPolarHBondContact CD2-CZ 3.47Å; H508-F669 AromaticContact CG-CE1 4Å; H508-F669 AromaticContact CG-CZ 3.82Å; H508-F669 PolarHBondContact N-O 3.4Å; H508-F669 AromaticContact NE2-CZ 3.84Å; H508-F669 PolarHBondContact O-N 3.08Å; H508-F669 VanDerWaalsContact O-N 3.09Å; H508-H671 AromaticContact NE2-ND1 3.87Å
509F98.1Very high97.9Very high2 Ų212.2 Ų12.21%0.0096%0.062CC..EExtended strand (participates in β ladder)trans-123.3140168.4-62.2-99.3000109.5A354 M355 T507 T597 G598 W613 A614 T666 T667A354-F509 CarbonylContact C-O 3.57Å; M355-F509 HydrophobicContact CB-CB 4.29Å; M355-F509 HydrophobicContact CE-CB 3.8Å; M355-F509 HydrophobicContact CE-CD1 4.44Å; M355-F509 HydrophobicContact CE-CD2 3.23Å; M355-F509 HydrophobicContact CE-CE2 3.8Å; M355-F509 HydrophobicContact CE-CG 3.6Å; M355-F509 PolarHBondContact N-O 3.5Å; M355-F509 PolarHBondContact O-N 3.42Å; T507-F509 HydrophobicContact CG2-CD2 3.76Å; T507-F509 HydrophobicContact CG2-CE1 4.3Å; T507-F509 HydrophobicContact CG2-CE2 3.24Å; T507-F509 HydrophobicContact CG2-CG 4.49Å; T507-F509 HydrophobicContact CG2-CZ 3.54Å; F509-T597 WeakPolarHBondContact CD1-OG1 3.47Å; F509-T597 HydrophobicContact CE1-CG2 4.26Å; F509-T597 WeakPolarHBondContact CE1-OG1 2.99Å; F509-T597 WeakPolarHBondContact CZ-OG1 3.32Å; F509-G598 WeakPolarHBondContact CZ-O 3.44Å; F509-W613 HydrophobicContact CB-CH2 3.7Å; F509-W613 HydrophobicContact CB-CZ3 3.69Å; F509-A614 HydrophobicContact CD1-CB 3.83Å; F509-A614 HydrophobicContact CE1-CB 4.15Å; F509-A614 HydrophobicContact CG-CB 4.17Å; F509-T666 HydrophobicContact CB-CG2 4.42Å; F509-T666 HydrophobicContact CD1-CG2 4.1Å; F509-T667 CarbonylContact C-O 3.6Å; F509-T667 WeakPolarHBondContact CA-O 3.27Å
510I98.4Very high98Very high3 Ų310.2 Ų10.22%0.0156%0.062CC..EExtended strand (participates in β ladder)trans-134.2131.4-178.6-65.594.2000107.7E353 W461 V475 H508 F512 T666 T667E353-I510 WeakPolarHBondContact O-CA 3.47Å; W461-I510 HydrophobicContact CH2-CG1 4.27Å; W461-I510 HydrophobicContact CH2-CG2 3.96Å; W461-I510 HydrophobicContact CZ3-CG2 3.62Å; V475-I510 HydrophobicContact CG1-CB 4.24Å; V475-I510 HydrophobicContact CG1-CD1 3.95Å; V475-I510 HydrophobicContact CG1-CG1 3.94Å; V475-I510 HydrophobicContact CG1-CG2 4.13Å; V475-I510 HydrophobicContact CG2-CG1 4.48Å; H508-I510 HydrophobicContact CB-CD1 4.24Å; I510-F512 HydrophobicContact CG2-CD2 4.17Å; I510-F512 HydrophobicContact CG2-CE1 4.43Å; I510-F512 HydrophobicContact CG2-CE2 3.56Å; I510-F512 HydrophobicContact CG2-CZ 3.72Å; I510-T666 CarbonylContact O-C 3.6Å; I510-T666 VanDerWaalsContact O-CA 3.24Å; I510-T666 WeakPolarHBondContact O-CA 3.34Å; I510-T667 HydrophobicContact CB-CG2 3.93Å; I510-T667 HydrophobicContact CG2-CG2 4.28Å; I510-T667 PolarHBondContact N-O 2.93Å; I510-T667 PolarHBondContact O-N 3.12Å
511N98.7Very high98.2Very high1 Ų19.7 Ų9.71%0.0056%0.061CC..EExtended strand (participates in β ladder)trans-111.8133.4177.4-166.7-108000111.6Q352 E353 W613 S630 V665 T666Q352-N511 HydrophobicContact CB-CB 4.16Å; Q352-N511 WeakPolarHBondContact CB-O 3.44Å; Q352-N511 WeakPolarHBondContact CB-OD1 3.44Å; Q352-N511 PolarHBondContact N-O 2.69Å; E353-N511 HydrophobicContact CB-CB 4.38Å; E353-N511 PolarHBondContact N-O 2.89Å; E353-N511 PolarHBondContact O-N 3.46Å; N511-W613 HydrophobicContact CB-CD2 3.94Å; N511-W613 HydrophobicContact CB-CE3 3.54Å; N511-W613 HydrophobicContact CB-CH2 4.39Å; N511-W613 HydrophobicContact CB-CZ3 3.76Å; N511-S630 WeakPolarHBondContact OD1-CB 3.09Å; N511-S630 PolarHBondContact OD1-OG 3.38Å; N511-V665 WeakPolarHBondContact CA-O 3.49Å; N511-T666 PolarHBondContact ND2-OG1 3.39Å; N511-T666 VanDerWaalsContact ND2-OG1 3.12Å
512F98.9Very high98.3Very high0 Ų015.9 Ų15.90%09%0.089CC..EExtended strand (participates in β ladder)trans-116.7139.1172-63.5-79.6000110.2S350 V351 W461 F463 A473 V475 I510 V514 W664 V665 T667S350-F512 WeakPolarHBondContact O-CA 3.25Å; V351-F512 HydrophobicContact CG2-CD1 4.26Å; V351-F512 HydrophobicContact CG2-CE1 3.86Å; W461-F512 HydrophobicContact CE3-CE1 4.35Å; W461-F512 HydrophobicContact CE3-CZ 4.34Å; W461-F512 HydrophobicContact CZ3-CE1 4.32Å; W461-F512 HydrophobicContact CZ3-CZ 4.14Å; F463-F512 HydrophobicContact CE1-CD1 4.43Å; F463-F512 HydrophobicContact CE1-CE1 4.16Å; A473-F512 HydrophobicContact CB-CD1 4.07Å; A473-F512 HydrophobicContact CB-CE1 4Å; A473-F512 HydrophobicContact CB-CG 4.38Å; A473-F512 HydrophobicContact CB-CZ 4.27Å; V475-F512 HydrophobicContact CB-CZ 4.43Å; V475-F512 HydrophobicContact CG1-CZ 4.46Å; I510-F512 HydrophobicContact CG2-CD2 4.17Å; I510-F512 HydrophobicContact CG2-CE1 4.43Å; I510-F512 HydrophobicContact CG2-CE2 3.56Å; I510-F512 HydrophobicContact CG2-CZ 3.72Å; F512-V514 HydrophobicContact CB-CG2 4.36Å; F512-W664 WeakPolarHBondContact O-CA 3.48Å; F512-V665 PolarHBondContact N-O 3.46Å; F512-V665 PolarHBondContact O-N 3.28Å; F512-T667 HydrophobicContact CD2-CG2 4.36Å; F512-T667 HydrophobicContact CE2-CG2 3.81Å
513K98.9Very high98.3Very high8 Ų815.9 Ų15.94%0.0359%0.089CC..EExtended strand (participates in β ladder)trans-92.4128.7164.5-178.8-175.4179.8-170.30108.5E348 L349 S350 Q352 Q628 V662 W664E348-K513 WeakPolarHBondContact OE2-CE 3.39Å; E348-K513 IonicContact OE2-NZ 3.61Å; E348-K513 PolarHBondContact OE2-NZ 2.83Å; L349-K513 WeakPolarHBondContact CA-O 3.33Å; S350-K513 PolarHBondContact N-O 2.89Å; S350-K513 PolarHBondContact O-N 3.35Å; Q352-K513 HydrophobicContact CG-CB 3.62Å; K513-Q628 PolarHBondContact NZ-O 3.01Å; K513-V662 HydrophobicContact CD-CG1 4.38Å; K513-V662 HydrophobicContact CG-CG1 3.62Å; K513-W664 HydrophobicContact CB-CE3 4.03Å; K513-W664 HydrophobicContact CB-CZ3 3.85Å; K513-W664 HydrophobicContact CD-CH2 3.93Å; K513-W664 HydrophobicContact CD-CZ3 4.05Å; K513-W664 HydrophobicContact CG-CE3 4.22Å; K513-W664 HydrophobicContact CG-CH2 4.09Å; K513-W664 HydrophobicContact CG-CZ3 3.9Å
514V98.9Very high98.3Very high0 Ų015.9 Ų15.90%09%0.089CC..EExtended strand (participates in β ladder)trans-129.288-178.7-169.80000108.5L349 F512 L516 L591 A663 V665 V690 L692L349-V514 HydrophobicContact CD1-CB 4.48Å; L349-V514 HydrophobicContact CD1-CG1 4.44Å; L349-V514 HydrophobicContact CD1-CG2 3.8Å; F512-V514 HydrophobicContact CB-CG2 4.36Å; V514-L516 HydrophobicContact CG1-CD1 3.93Å; V514-L516 HydrophobicContact CG1-CG 4.01Å; V514-L516 PolarHBondContact O-N 3.45Å; V514-L591 HydrophobicContact CG1-CD2 4.37Å; V514-A663 WeakPolarHBondContact CA-O 3.44Å; V514-A663 HydrophobicContact CB-CB 4.17Å; V514-A663 WeakPolarHBondContact CB-O 3.38Å; V514-A663 PolarHBondContact N-O 2.79Å; V514-A663 PolarHBondContact O-N 3.25Å; V514-V665 HydrophobicContact CG2-CG2 3.98Å; V514-V690 HydrophobicContact CG2-CG1 4.28Å; V514-L692 HydrophobicContact CG1-CD1 3.51Å; V514-L692 HydrophobicContact CG1-CD2 3.84Å; V514-L692 HydrophobicContact CG1-CG 4.31Å
515D98.8Very high98.3Very high0 Ų015.9 Ų15.90%09%0.089CC..EExtended strand (participates in β ladder)trans-86.599.4-179.7-175.2-7.2000110K99 V346 Y347 E348 H623 V662K99-D515 IonicContact NZ-OD1 2.67Å; K99-D515 PolarHBondContact NZ-OD1 3.39Å; K99-D515 IonicContact NZ-OD2 3.37Å; K99-D515 PolarHBondContact NZ-OD2 3.15Å; V346-D515 CarbonylContact C-O 3.52Å; V346-D515 VanDerWaalsContact CA-O 3.32Å; V346-D515 WeakPolarHBondContact CA-O 3.41Å; V346-D515 WeakPolarHBondContact CG1-O 3.12Å; Y347-D515 VanDerWaalsContact CD1-OD2 3.26Å; Y347-D515 WeakPolarHBondContact CD1-OD2 3.42Å; Y347-D515 PolarHBondContact N-O 3.48Å; E348-D515 HydrophobicContact CB-CB 4.03Å; E348-D515 PolarHBondContact O-N 2.71Å; D515-H623 IonicContact OD2-CD2 3.31Å; D515-V662 HydrophobicContact CB-CG2 4.25Å
516L98.6Very high98.3Very high1 Ų114.6 Ų14.61%0.0058%0.082CC..EExtended strand (participates in β ladder)trans-96.6122-171.1-82.7152.8000110.7I345 V346 V514 V518 N523 I575 L591 L661 L692I345-L516 HydrophobicContact CG2-CD2 4.15Å; V346-L516 HydrophobicContact CG2-CD2 3.86Å; V514-L516 HydrophobicContact CG1-CD1 3.93Å; V514-L516 HydrophobicContact CG1-CG 4.01Å; V514-L516 PolarHBondContact O-N 3.45Å; L516-V518 HydrophobicContact CB-CG2 4.32Å; L516-V518 HydrophobicContact CD2-CG2 4.21Å; L516-N523 PolarHBondContact O-OD1 3.4Å; L516-I575 HydrophobicContact CB-CB 4.3Å; L516-I575 HydrophobicContact CB-CG1 4.39Å; L516-I575 HydrophobicContact CB-CG2 3.99Å; L516-I575 HydrophobicContact CD1-CB 4Å; L516-I575 HydrophobicContact CD1-CG1 3.63Å; L516-L591 HydrophobicContact CD1-CD2 4.17Å; L516-L591 HydrophobicContact CD1-CG 4.46Å; L516-L661 PolarHBondContact N-O 3.45Å; L516-L692 HydrophobicContact CD2-CD1 4.29Å
517D98.3Very high98.3Very high0 Ų015 Ų150%09%0.085CC..  trans-110.863.2175.4-78.3-1.5000109.4K99 R344 I345 L519 G520K99-D517 WeakPolarHBondContact CE-OD1 3.49Å; K99-D517 IonicContact NZ-OD1 3.16Å; K99-D517 PolarHBondContact NZ-OD1 3.44Å; K99-D517 IonicContact NZ-OD2 3.78Å; R344-D517 WeakPolarHBondContact CD-OD2 3.34Å; R344-D517 HydrophobicContact CG-CB 4.26Å; I345-D517 PolarHBondContact O-N 3.26Å; D517-L519 PolarHBondContact O-N 3.15Å; D517-G520 CarbonylContact C-O 3.54Å; D517-G520 WeakPolarHBondContact CA-O 3.35Å; D517-G520 PolarHBondContact O-N 2.89Å
518V98.4Very high98.4Very high0 Ų015.5 Ų15.50%09%0.086CC..THydrogen-bonded Turntrans-67.299.8-174.5-176.20000109.5L516 G520 N523 I575 S577 Y589 Y697L516-V518 HydrophobicContact CB-CG2 4.32Å; L516-V518 HydrophobicContact CD2-CG2 4.21Å; V518-G520 PolarHBondContact N-O 3.3Å; V518-G520 PolarHBondContact O-N 3.11Å; V518-N523 WeakPolarHBondContact CB-OD1 3.32Å; V518-N523 PolarHBondContact N-OD1 3.41Å; V518-N523 PolarHBondContact O-ND2 3.14Å; V518-I575 HydrophobicContact CG2-CB 4.33Å; V518-I575 HydrophobicContact CG2-CG2 3.93Å; V518-S577 WeakPolarHBondContact O-CB 3.12Å; V518-Y589 HydrophobicContact CG1-CD2 4.43Å; V518-Y589 HydrophobicContact CG2-CD2 4.26Å; V518-Y697 HydrophobicContact CG1-CD2 3.84Å; V518-Y697 HydrophobicContact CG1-CE2 3.76Å
519L97.6Very high98.3Very high35 Ų3516.9 Ų16.918%0.1839%0.093CC..THydrogen-bonded Turntrans61.229.5-175.5-52.2174.5000114.4E343 D517 R579 R587 Y697E343-L519 WeakPolarHBondContact OE2-CD2 3.23Å; D517-L519 PolarHBondContact O-N 3.15Å; L519-R579 HydrophobicContact CD1-CB 3.93Å; L519-R587 HydrophobicContact CD1-CB 3.71Å; L519-R587 HydrophobicContact CD1-CG 4.16Å; L519-R587 VanDerWaalsContact CD2-NH1 3.34Å; L519-Y697 HydrophobicContact CD1-CE2 4.38Å; L519-Y697 HydrophobicContact CD2-CE2 3.71Å; L519-Y697 WeakPolarHBondContact CD2-OH 3.39Å; L519-Y697 HydrophobicContact CG-CE2 3.77Å
520G97.1Very high98.3Very high32 Ų3220 Ų2033%0.3311%0.109SC..SBendtrans121.3177-17500000111.3D517 V518 N523D517-G520 CarbonylContact C-O 3.54Å; D517-G520 WeakPolarHBondContact CA-O 3.35Å; D517-G520 PolarHBondContact O-N 2.89Å; V518-G520 PolarHBondContact N-O 3.3Å; V518-G520 PolarHBondContact O-N 3.11Å; G520-N523 PolarHBondContact O-ND2 3.02Å
521V97.9Very high98.2Very high52 Ų5224.6 Ų24.632%0.31513%0.129SC..SBendtrans-77.6-20-173.2-60.60000113.3L103 N523 Q659 D660L103-V521 HydrophobicContact CD1-CG1 3.7Å; V521-N523 PolarHBondContact O-N 2.89Å; V521-Q659 CarbonylContact O-C 3.58Å; V521-D660 HydrophobicContact CB-CB 4.12Å; V521-D660 WeakPolarHBondContact O-CA 3.15Å; V521-D660 PolarHBondContact O-N 2.83Å; V521-D660 VanDerWaalsContact O-N 3.12Å
522E98.3Very high98.2Very high132 Ų13230.2 Ų30.262%0.61715%0.153SC*.  trans-86.3101.3-177.8-64.5-179.1166.700111.1
523N98.8Very high98.1Very high0 Ų033.4 Ų33.40%017%0.169CC..BIsolated β-bridgetrans-126.8164.1-176.4-68.9176.3000112.6L516 V518 G520 V521 I575 A576 N658 Q659 L661L516-N523 PolarHBondContact O-OD1 3.4Å; V518-N523 WeakPolarHBondContact CB-OD1 3.32Å; V518-N523 PolarHBondContact N-OD1 3.41Å; V518-N523 PolarHBondContact O-ND2 3.14Å; G520-N523 PolarHBondContact O-ND2 3.02Å; V521-N523 PolarHBondContact O-N 2.89Å; N523-I575 HydrophobicContact CB-CG2 3.62Å; N523-I575 VanDerWaalsContact OD1-CG2 3.27Å; N523-I575 WeakPolarHBondContact OD1-CG2 3.39Å; N523-A576 CarbonylContact C-O 3.55Å; N523-A576 VanDerWaalsContact CA-O 3.31Å; N523-A576 WeakPolarHBondContact CA-O 3.4Å; N523-N658 CarbonylContact O-C 3.52Å; N523-N658 WeakPolarHBondContact O-CA 3.24Å; N523-N658 PolarHBondContact O-N 3.41Å; N523-Q659 PolarHBondContact N-O 3.45Å; N523-Q659 PolarHBondContact O-N 3.22Å; N523-Q659 VanDerWaalsContact O-N 3.13Å; N523-L661 HydrophobicContact CB-CD1 4.1Å; N523-L661 HydrophobicContact CB-CG 4.23Å
524V98.7Very high98Very high1 Ų137.8 Ų37.81%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-124.6151.6172.8-63.20000110.4Q526 A576 N658V524-Q526 HydrophobicContact CG2-CG 4.1Å; V524-A576 HydrophobicContact CG2-CB 4.01Å; V524-A576 PolarHBondContact N-O 2.97Å; V524-A576 PolarHBondContact O-N 2.78Å; V524-N658 WeakPolarHBondContact CG1-OD1 3.38Å
525F98.7Very high97.9Very high0 Ų040.9 Ų40.90%021%0.211CC..EExtended strand (participates in β ladder)trans-99.2123.8173.9-173.4-125.3000111.9T527 Q554 L555 A561 L563 L573 H574 I575 L591 I620 I656 L661F525-T527 HydrophobicContact CE1-CG2 4.13Å; F525-T527 HydrophobicContact CZ-CG2 4.4Å; F525-Q554 WeakPolarHBondContact O-CA 3.43Å; F525-Q554 WeakPolarHBondContact O-CG 3.18Å; F525-L555 HydrophobicContact CD1-CB 4.05Å; F525-L555 HydrophobicContact CD1-CD1 3.96Å; F525-L555 HydrophobicContact CD1-CG 4.25Å; F525-L555 HydrophobicContact CE1-CD1 3.81Å; F525-L555 PolarHBondContact O-N 2.77Å; F525-A561 HydrophobicContact CD1-CB 3.62Å; F525-A561 HydrophobicContact CE1-CB 3.97Å; F525-L563 HydrophobicContact CE1-CD1 4.25Å; F525-L563 HydrophobicContact CZ-CD1 4.16Å; F525-L573 HydrophobicContact CE2-CB 4.01Å; F525-L573 HydrophobicContact CZ-CB 3.99Å; F525-L573 HydrophobicContact CZ-CD2 4.12Å; F525-H574 WeakPolarHBondContact CA-O 3.46Å; F525-H574 WeakPolarHBondContact CD2-O 3.27Å; F525-I575 HydrophobicContact CB-CD1 4.29Å; F525-I575 HydrophobicContact CD2-CD1 3.68Å; F525-I575 HydrophobicContact CD2-CG1 4.46Å; F525-I575 HydrophobicContact CG-CD1 4.4Å; F525-L591 HydrophobicContact CE2-CD1 4.34Å; F525-I620 HydrophobicContact CB-CG1 4.45Å; F525-I620 HydrophobicContact CB-CG2 4.47Å; F525-I620 HydrophobicContact CD1-CG1 3.78Å; F525-I620 HydrophobicContact CD2-CD1 4.11Å; F525-I620 HydrophobicContact CD2-CG1 3.79Å; F525-I620 HydrophobicContact CE1-CG1 3.84Å; F525-I620 HydrophobicContact CE2-CD1 3.97Å; F525-I620 HydrophobicContact CE2-CG1 3.86Å; F525-I620 HydrophobicContact CG-CG1 3.76Å; F525-I620 HydrophobicContact CZ-CD1 4.29Å; F525-I620 HydrophobicContact CZ-CG1 3.89Å; F525-I656 HydrophobicContact CB-CD1 3.96Å; F525-L661 HydrophobicContact CB-CD1 4.4Å
526Q98.2Very high97.8Very high22 Ų2242.7 Ų42.710%0.10322%0.224CC..EExtended strand (participates in β ladder)trans-126.1140.6-176.9-63-176.4-30.500111.7V524 A553 Q554 H574V524-Q526 HydrophobicContact CG2-CG 4.1Å; Q526-A553 CarbonylContact C-O 3.5Å; Q526-A553 WeakPolarHBondContact CA-O 2.94Å; Q526-Q554 HydrophobicContact CG-CB 4.39Å; Q526-Q554 HydrophobicContact CG-CG 4.4Å; Q526-H574 HydrophobicContact CB-CB 4.36Å; Q526-H574 PolarHBondContact N-O 2.71Å; Q526-H574 PolarHBondContact O-N 3.17Å
527T98.2Very high97.7Very high12 Ų1244.1 Ų44.17%0.07423%0.232CC..EExtended strand (participates in β ladder)trans-113.1143.7174.167.40000110.3F525 E552 A553 L555 P570 Y572 L573F525-T527 HydrophobicContact CE1-CG2 4.13Å; F525-T527 HydrophobicContact CZ-CG2 4.4Å; T527-E552 WeakPolarHBondContact O-CA 3.06Å; T527-A553 PolarHBondContact N-O 3.42Å; T527-A553 PolarHBondContact O-N 3.07Å; T527-A553 PolarHBondContact OG1-O 3.34Å; T527-L555 HydrophobicContact CG2-CD1 3.82Å; T527-L555 HydrophobicContact CG2-CG 4.13Å; T527-P570 HydrophobicContact CG2-CB 4.27Å; T527-P570 HydrophobicContact CG2-CG 4Å; T527-Y572 CarbonylContact C-O 3.56Å; T527-Y572 VanDerWaalsContact CA-O 3.25Å; T527-Y572 WeakPolarHBondContact CA-O 3.45Å; T527-L573 HydrophobicContact CG2-CD2 3.94Å
528K97.9Very high97.6Very high24 Ų2449.5 Ų49.510%0.10427%0.267CS..EExtended strand (participates in β ladder)trans-131.3141172.1-38.5-173.3-176.6-149.70110.6L550 V551 E552 Y572K528-L550 HydrophobicContact CB-CD1 4.19Å; K528-V551 CarbonylContact C-O 3.52Å; K528-V551 VanDerWaalsContact CA-O 3.25Å; K528-V551 WeakPolarHBondContact CA-O 3.36Å; K528-E552 HydrophobicContact CB-CG 4.36Å; K528-E552 HydrophobicContact CD-CG 4.16Å; K528-E552 VanDerWaalsContact CD-OE1 3.26Å; K528-E552 WeakPolarHBondContact CD-OE1 3.47Å; K528-E552 WeakPolarHBondContact CE-OE1 3.25Å; K528-E552 HydrophobicContact CG-CG 4.04Å; K528-E552 IonicContact NZ-OE1 3.31Å; K528-E552 PolarHBondContact NZ-OE1 3.44Å; K528-Y572 HydrophobicContact CB-CG 4.41Å; K528-Y572 PolarHBondContact N-O 3.11Å; K528-Y572 WeakPolarHBondContact O-CB 3.43Å; K528-Y572 PolarHBondContact O-N 2.92Å
529D97.7Very high97.5Very high30 Ų3058.3 Ų58.316%0.1630%0.3CS..EExtended strand (participates in β ladder)trans-149.3-168.5176.9-151.9-13.9000110.5V551 R571D529-V551 PolarHBondContact N-O 2.69Å; D529-V551 PolarHBondContact O-N 2.83Å; D529-R571 IonicContact OD1-CZ 2.72Å; D529-R571 IonicContact OD1-NE 3.42Å; D529-R571 PolarHBondContact OD1-NE 3.21Å; D529-R571 IonicContact OD1-NH2 3.05Å; D529-R571 PolarHBondContact OD1-NH2 2.88Å
530M97Very high97.4Very high67 Ų6760.4 Ų60.433%0.3331%0.31SS..EExtended strand (participates in β ladder)trans-131.5152175.1101.6-164.4-121.300110.7F532 P548 Q549 R571M530-F532 HydrophobicContact CE-CD2 4.15Å; M530-F532 HydrophobicContact CE-CE1 4.11Å; M530-F532 HydrophobicContact CE-CE2 3.53Å; M530-F532 HydrophobicContact CE-CZ 3.52Å; M530-P548 HydrophobicContact CE-CB 3.72Å; M530-Q549 VanDerWaalsContact CA-O 3.29Å; M530-Q549 WeakPolarHBondContact CA-O 3.18Å; M530-R571 VanDerWaalsContact CB-NH2 3.28Å; M530-R571 PolarHBondContact SD-NH2 3.37Å
531K96.8Very high97.2Very high100 Ų10062.9 Ų62.944%0.43532%0.32SS..EExtended strand (participates in β ladder)trans-133.7154.7161.765.6-175.9176174.10109.6M533 Q549 V551K531-M533 HydrophobicContact CD-SD 3.91Å; K531-M533 WeakPolarHBondContact CE-SD 3.39Å; K531-M533 HydrophobicContact CG-CG 4.36Å; K531-M533 HydrophobicContact CG-SD 4.16Å; K531-Q549 HydrophobicContact CG-CB 4.41Å; K531-Q549 PolarHBondContact N-O 3.33Å; K531-Q549 PolarHBondContact O-N 3.48Å; K531-V551 HydrophobicContact CB-CG2 4.17Å; K531-V551 HydrophobicContact CD-CG2 3.76Å; K531-V551 HydrophobicContact CG-CG2 3.63Å
532F98Very high97.1Very high119 Ų11969.3 Ų69.352%0.52235%0.347SS..EExtended strand (participates in β ladder)trans-85.2132.7168.5-76.3-78.7000109.7M530 M546 V547 P548M530-F532 HydrophobicContact CE-CD2 4.15Å; M530-F532 HydrophobicContact CE-CE1 4.11Å; M530-F532 HydrophobicContact CE-CE2 3.53Å; M530-F532 HydrophobicContact CE-CZ 3.52Å; F532-M546 HydrophobicContact CB-CB 4.41Å; F532-M546 HydrophobicContact CB-CE 3.6Å; F532-M546 HydrophobicContact CD1-CB 4.08Å; F532-V547 WeakPolarHBondContact CA-O 3.3Å; F532-P548 HydrophobicContact CD1-CB 4.42Å; F532-P548 HydrophobicContact CE1-CB 4.18Å
533M97.5Very high97Very high67 Ų6770.8 Ų70.833%0.3335%0.347SS..EExtended strand (participates in β ladder)trans-111.7136.6173.7-66.9-60.1-62.100109.2K531 V535 M546 V547 Q549K531-M533 HydrophobicContact CD-SD 3.91Å; K531-M533 WeakPolarHBondContact CE-SD 3.39Å; K531-M533 HydrophobicContact CG-CG 4.36Å; K531-M533 HydrophobicContact CG-SD 4.16Å; M533-V535 HydrophobicContact CB-CG2 3.94Å; M533-V535 PolarHBondContact O-N 3.11Å; M533-M546 WeakPolarHBondContact O-CA 3.48Å; M533-V547 PolarHBondContact N-O 2.81Å; M533-V547 PolarHBondContact O-N 3.25Å; M533-Q549 HydrophobicContact CG-CB 3.7Å; M533-Q549 HydrophobicContact CG-CG 4.33Å
534N97.2Very high96.9Very high99 Ų9977.6 Ų77.653%0.52937%0.373SS..EExtended strand (participates in β ladder)trans-80.9110.6171.7-167.925.4000109Y544 M546N534-Y544 VanDerWaalsContact OD1-CB 3.28Å; N534-Y544 WeakPolarHBondContact OD1-CB 3.15Å; N534-M546 HydrophobicContact CB-SD 3.78Å
535V96.6Very high96.9Very high65 Ų6579.2 Ų79.239%0.39439%0.386SS..EExtended strand (participates in β ladder)trans-122.5131.9-172.9-176.40000109.7M533 Y544 A545 V547M533-V535 HydrophobicContact CB-CG2 3.94Å; M533-V535 PolarHBondContact O-N 3.11Å; V535-Y544 CarbonylContact O-C 3.2Å; V535-Y544 VanDerWaalsContact O-CA 3.31Å; V535-Y544 WeakPolarHBondContact O-CA 3.49Å; V535-A545 PolarHBondContact N-O 3.28Å; V535-A545 PolarHBondContact O-N 2.96Å; V535-V547 HydrophobicContact CB-CG2 4.23Å; V535-V547 HydrophobicContact CG2-CB 4.33Å; V535-V547 HydrophobicContact CG2-CG2 4.39Å
536S96.8Very high96.8Very high39 Ų3984.6 Ų84.627%0.27341%0.413SS..EExtended strand (participates in β ladder)trans-67.7135.8171.8173.70000110P538 P541 R543S536-P538 WeakPolarHBondContact O-CD 3.44Å; S536-P541 VanDerWaalsContact OG-CA 3.26Å; S536-P541 WeakPolarHBondContact OG-CA 3.17Å; S536-P541 PolarHBondContact OG-O 3.32Å; S536-R543 WeakPolarHBondContact CA-O 3.43Å
537L96.8Very high96.8Very high31 Ų3186.6 Ų86.616%0.16243%0.427CS..EExtended strand (participates in β ladder)trans-71.3120.4179.2-62.4-177.8000109.6W539 M540 P541 R543 A545L537-W539 HydrophobicContact CB-CD2 4.43Å; L537-W539 HydrophobicContact CB-CZ2 4.35Å; L537-W539 HydrophobicContact CD1-CZ2 4.15Å; L537-W539 HydrophobicContact CD2-CH2 4.05Å; L537-W539 HydrophobicContact CD2-CZ2 3.97Å; L537-W539 HydrophobicContact CG-CZ2 4.39Å; L537-W539 PolarHBondContact O-N 3.47Å; L537-M540 HydrophobicContact CB-CB 4.32Å; L537-M540 HydrophobicContact CD1-CE 4.05Å; L537-M540 CarbonylContact O-C 3.59Å; L537-M540 PolarHBondContact O-N 3.23Å; L537-P541 WeakPolarHBondContact O-CA 3.37Å; L537-R543 HydrophobicContact CD1-CB 3.94Å; L537-R543 HydrophobicContact CG-CB 4.41Å; L537-R543 PolarHBondContact N-O 3.34Å; L537-A545 HydrophobicContact CD2-CB 3.9Å
538P95.4Very high96.8Very high113 Ų11389.8 Ų89.873%0.73445%0.448SS*.THydrogen-bonded Turntrans-58.2-27.2-175.8-27.535.6000114.6S536S536-P538 WeakPolarHBondContact O-CD 3.44Å
539W96.6Very high96.7Very high185 Ų18592.9 Ų92.970%0.70146%0.463SS*.THydrogen-bonded Turntrans-94.4-7.7177.762.690.5000114.2L537L537-W539 HydrophobicContact CB-CD2 4.43Å; L537-W539 HydrophobicContact CB-CZ2 4.35Å; L537-W539 HydrophobicContact CD1-CZ2 4.15Å; L537-W539 HydrophobicContact CD2-CH2 4.05Å; L537-W539 HydrophobicContact CD2-CZ2 3.97Å; L537-W539 HydrophobicContact CG-CZ2 4.39Å; L537-W539 PolarHBondContact O-N 3.47Å
540M96.4Very high96.7Very high79 Ų7996.6 Ų96.639%0.38948%0.482SS..EExtended strand (participates in β ladder)trans-147.876.5175.6-75.8-171.3-68.200109.8L537 E542 R543L537-M540 HydrophobicContact CB-CB 4.32Å; L537-M540 HydrophobicContact CD1-CE 4.05Å; L537-M540 CarbonylContact O-C 3.59Å; L537-M540 PolarHBondContact O-N 3.23Å; M540-E542 PolarHBondContact O-N 3.45Å; M540-R543 HydrophobicContact CB-CB 4.39Å; M540-R543 PolarHBondContact O-N 2.84Å
541P92.4Very high96.8Very high84 Ų8496 Ų9655%0.54548%0.481SS..EExtended strand (participates in β ladder)trans-60.3-23.1-166.5-28.436.9000115.8S536 L537 R543S536-P541 VanDerWaalsContact OG-CA 3.26Å; S536-P541 WeakPolarHBondContact OG-CA 3.17Å; S536-P541 PolarHBondContact OG-O 3.32Å; L537-P541 WeakPolarHBondContact O-CA 3.37Å; P541-R543 VanDerWaalsContact C-N 3.25Å; P541-R543 PolarHBondContact O-N 2.8Å
542E95.5Very high96.8Very high187 Ų18796.6 Ų96.687%0.87449%0.486SS*.EExtended strand (participates in β ladder)trans-72.9-16.3175.8-61-173.8-179.400113.7M540M540-E542 PolarHBondContact O-N 3.45Å
543R96.5Very high96.8Very high163 Ų16393 Ų9362%0.61548%0.478SS*.EExtended strand (participates in β ladder)trans-103.1143.9178.7-66.3-166179.9-1611.9110.7S536 L537 M540 P541S536-R543 WeakPolarHBondContact CA-O 3.43Å; L537-R543 HydrophobicContact CD1-CB 3.94Å; L537-R543 HydrophobicContact CG-CB 4.41Å; L537-R543 PolarHBondContact N-O 3.34Å; M540-R543 HydrophobicContact CB-CB 4.39Å; M540-R543 PolarHBondContact O-N 2.84Å; P541-R543 VanDerWaalsContact C-N 3.25Å; P541-R543 PolarHBondContact O-N 2.8Å
544Y97.1Very high96.8Very high143 Ų14392.8 Ų92.856%0.56148%0.477SS*.EExtended strand (participates in β ladder)trans-122.1152.2179.8-67.4-103.6000110.8N534 V535N534-Y544 VanDerWaalsContact OD1-CB 3.28Å; N534-Y544 WeakPolarHBondContact OD1-CB 3.15Å; V535-Y544 CarbonylContact O-C 3.2Å; V535-Y544 VanDerWaalsContact O-CA 3.31Å; V535-Y544 WeakPolarHBondContact O-CA 3.49Å
545A97.1Very high96.8Very high34 Ų3489.6 Ų89.628%0.28146%0.459SS..EExtended strand (participates in β ladder)trans-131.9144.617300000110.5V535 L537 V547V535-A545 PolarHBondContact N-O 3.28Å; V535-A545 PolarHBondContact O-N 2.96Å; L537-A545 HydrophobicContact CD2-CB 3.9Å; A545-V547 HydrophobicContact CB-CG2 4.12Å; A545-V547 PolarHBondContact O-N 3.16Å
546M97.8Very high96.9Very high114 Ų11490.8 Ų90.856%0.56246%0.459SS*.EExtended strand (participates in β ladder)trans-79.1103.5167.2-63.3-56.7-64.500108.4F532 M533 N534F532-M546 HydrophobicContact CB-CB 4.41Å; F532-M546 HydrophobicContact CB-CE 3.6Å; F532-M546 HydrophobicContact CD1-CB 4.08Å; M533-M546 WeakPolarHBondContact O-CA 3.48Å; N534-M546 HydrophobicContact CB-SD 3.78Å
547V97.4Very high97Very high63 Ų6390.5 Ų90.538%0.38246%0.456SS..EExtended strand (participates in β ladder)trans-103.1131.4-176.8-178.60000109.4F532 M533 V535 A545 Q549F532-V547 WeakPolarHBondContact CA-O 3.3Å; M533-V547 PolarHBondContact N-O 2.81Å; M533-V547 PolarHBondContact O-N 3.25Å; V535-V547 HydrophobicContact CB-CG2 4.23Å; V535-V547 HydrophobicContact CG2-CB 4.33Å; V535-V547 HydrophobicContact CG2-CG2 4.39Å; A545-V547 HydrophobicContact CB-CG2 4.12Å; A545-V547 PolarHBondContact O-N 3.16Å; V547-Q549 PolarHBondContact O-N 3.35Å
548P97.6Very high97.1Very high80 Ų8089 Ų8952%0.51945%0.448SS..EExtended strand (participates in β ladder)trans-66.6126.917329.6-35.3000110.2M530 F532M530-P548 HydrophobicContact CE-CB 3.72Å; F532-P548 HydrophobicContact CD1-CB 4.42Å; F532-P548 HydrophobicContact CE1-CB 4.18Å
549Q97.4Very high97.2Very high89 Ų8988.6 Ų88.642%0.41644%0.435SS..EExtended strand (participates in β ladder)trans-114.1134.4175.1-175.4-179.15900109.6M530 K531 M533 V547M530-Q549 VanDerWaalsContact CA-O 3.29Å; M530-Q549 WeakPolarHBondContact CA-O 3.18Å; K531-Q549 HydrophobicContact CG-CB 4.41Å; K531-Q549 PolarHBondContact N-O 3.33Å; K531-Q549 PolarHBondContact O-N 3.48Å; M533-Q549 HydrophobicContact CG-CB 3.7Å; M533-Q549 HydrophobicContact CG-CG 4.33Å; V547-Q549 PolarHBondContact O-N 3.35Å
550L97.7Very high97.3Very high108 Ų10884.5 Ų84.557%0.56542%0.423SS*.EExtended strand (participates in β ladder)trans-65.2131.9170.8177.564.4000110K528 E552K528-L550 HydrophobicContact CB-CD1 4.19Å; L550-E552 HydrophobicContact CD1-CG 4.14Å; L550-E552 HydrophobicContact CD2-CG 3.95Å; L550-E552 HydrophobicContact CG-CG 3.82Å
551V97.6Very high97.4Very high53 Ų5380.7 Ų80.732%0.32141%0.405SS..EExtended strand (participates in β ladder)trans-114.7125.7171.8-178.60000107.4K528 D529 K531K528-V551 CarbonylContact C-O 3.52Å; K528-V551 VanDerWaalsContact CA-O 3.25Å; K528-V551 WeakPolarHBondContact CA-O 3.36Å; D529-V551 PolarHBondContact N-O 2.69Å; D529-V551 PolarHBondContact O-N 2.83Å; K531-V551 HydrophobicContact CB-CG2 4.17Å; K531-V551 HydrophobicContact CD-CG2 3.76Å; K531-V551 HydrophobicContact CG-CG2 3.63Å
552E97.1Very high97.6Very high113 Ų11377.4 Ų77.453%0.52839%0.385SS..EExtended strand (participates in β ladder)trans-124138.8176.4-59.4-176.510500108.9T527 K528 L550T527-E552 WeakPolarHBondContact O-CA 3.06Å; K528-E552 HydrophobicContact CB-CG 4.36Å; K528-E552 HydrophobicContact CD-CG 4.16Å; K528-E552 VanDerWaalsContact CD-OE1 3.26Å; K528-E552 WeakPolarHBondContact CD-OE1 3.47Å; K528-E552 WeakPolarHBondContact CE-OE1 3.25Å; K528-E552 HydrophobicContact CG-CG 4.04Å; K528-E552 IonicContact NZ-OE1 3.31Å; K528-E552 PolarHBondContact NZ-OE1 3.44Å; L550-E552 HydrophobicContact CD1-CG 4.14Å; L550-E552 HydrophobicContact CD2-CG 3.95Å; L550-E552 HydrophobicContact CG-CG 3.82Å
553A97.4Very high97.7Very high44 Ų4469.4 Ų69.436%0.36435%0.348SS..EExtended strand (participates in β ladder)trans-143.1142.2174.700000109.5Q526 T527Q526-A553 CarbonylContact C-O 3.5Å; Q526-A553 WeakPolarHBondContact CA-O 2.94Å; T527-A553 PolarHBondContact N-O 3.42Å; T527-A553 PolarHBondContact O-N 3.07Å; T527-A553 PolarHBondContact OG1-O 3.34Å
554Q98Very high97.7Very high63 Ų6364.5 Ų64.529%0.29433%0.329SS..EExtended strand (participates in β ladder)trans-100.8128.9169.2-178.5173.6-44.700108.1F525 Q526 E657F525-Q554 WeakPolarHBondContact O-CA 3.43Å; F525-Q554 WeakPolarHBondContact O-CG 3.18Å; Q526-Q554 HydrophobicContact CG-CB 4.39Å; Q526-Q554 HydrophobicContact CG-CG 4.4Å; Q554-E657 PolarHBondContact NE2-OE1 3.21Å
555L98.1Very high97.4Very high32 Ų3260.8 Ų60.817%0.16831%0.314CS..EExtended strand (participates in β ladder)trans-96.1134.2174.1-51-176.3000107.6F525 T527 E560 A561 L563F525-L555 HydrophobicContact CD1-CB 4.05Å; F525-L555 HydrophobicContact CD1-CD1 3.96Å; F525-L555 HydrophobicContact CD1-CG 4.25Å; F525-L555 HydrophobicContact CE1-CD1 3.81Å; F525-L555 PolarHBondContact O-N 2.77Å; T527-L555 HydrophobicContact CG2-CD1 3.82Å; T527-L555 HydrophobicContact CG2-CG 4.13Å; L555-E560 HydrophobicContact CB-CB 4.07Å; L555-E560 WeakPolarHBondContact CD1-O 3.31Å; L555-A561 HydrophobicContact CB-CB 4.26Å; L555-A561 HydrophobicContact CD1-CB 4.39Å; L555-L563 HydrophobicContact CD1-CD2 4.22Å
556K98.6Very high96.8Very high90 Ų9064.9 Ų64.939%0.39133%0.332SS..  trans-113.2-17.8-161-65173.8163.4-100.20113.7E560 S655 I656 E657K556-E560 PolarHBondContact N-OE2 3.16Å; K556-S655 WeakPolarHBondContact O-CA 3.44Å; K556-S655 PolarHBondContact O-OG 3.14Å; K556-I656 WeakPolarHBondContact O-CG1 3.46Å; K556-I656 PolarHBondContact O-N 3.44Å; K556-E657 HydrophobicContact CB-CG 3.84Å; K556-E657 WeakPolarHBondContact CD-OE2 3.49Å; K556-E657 VanDerWaalsContact CG-CD 3.48Å; K556-E657 HydrophobicContact CG-CG 3.85Å; K556-E657 IonicContact NZ-OE1 2.99Å; K556-E657 PolarHBondContact NZ-OE1 3.06Å; K556-E657 IonicContact NZ-OE2 2.87Å; K556-E657 PolarHBondContact NZ-OE2 3.05Å
557T98.8Very high96.4Very high33 Ų3362.7 Ų62.720%0.20233%0.325CS..BIsolated β-bridgetrans-126.7162.2177.580.10000111.6K559 E560 A561 D653 E654T557-K559 VanDerWaalsContact C-N 3.34Å; T557-K559 PolarHBondContact O-N 3.16Å; T557-E560 PolarHBondContact O-N 3.28Å; T557-E560 PolarHBondContact OG1-N 3.29Å; T557-A561 PolarHBondContact O-N 3.45Å; T557-A561 VanDerWaalsContact O-N 3.11Å; T557-D653 WeakPolarHBondContact CB-OD1 3.43Å; T557-D653 PolarHBondContact OG1-OD1 3.24Å; T557-E654 WeakPolarHBondContact CA-O 3.43Å
558E98.6Very high96.1Very high0 Ų068.4 Ų68.40%035%0.345CS..THydrogen-bonded Turntrans-61.3-39.7179.6-63.7175.3136.900112E560 A561 A562 T621 K622 E654 I656E558-E560 PolarHBondContact O-N 2.84Å; E558-A561 CarbonylContact O-C 3.23Å; E558-A561 PolarHBondContact O-N 2.96Å; E558-A562 WeakPolarHBondContact O-CB 3.44Å; E558-A562 PolarHBondContact O-N 2.75Å; E558-T621 VanDerWaalsContact OE1-CA 3.27Å; E558-T621 WeakPolarHBondContact OE1-CA 3.21Å; E558-T621 WeakPolarHBondContact OE1-CB 3.44Å; E558-K622 PolarHBondContact OE1-N 2.91Å; E558-E654 HydrophobicContact CG-CB 4.47Å; E558-E654 PolarHBondContact N-O 3.21Å; E558-E654 VanDerWaalsContact N-O 3.15Å; E558-E654 WeakPolarHBondContact OE2-CB 3.26Å; E558-E654 PolarHBondContact OE2-N 3.49Å; E558-I656 HydrophobicContact CG-CG2 3.59Å
559K98.2Very high95.8Very high104 Ų10466 Ų6645%0.45233%0.328SS..THydrogen-bonded Turntrans-66.1-39177.5-70.3-179.5-177.21440112.7T557 A561 A562 I650 E651 D653T557-K559 VanDerWaalsContact C-N 3.34Å; T557-K559 PolarHBondContact O-N 3.16Å; K559-A561 VanDerWaalsContact C-N 3.28Å; K559-A561 PolarHBondContact O-N 3.01Å; K559-A562 PolarHBondContact O-N 2.99Å; K559-I650 WeakPolarHBondContact CE-O 3.49Å; K559-I650 HydrophobicContact CG-CG2 3.94Å; K559-I650 WeakPolarHBondContact CG-O 3.37Å; K559-E651 WeakPolarHBondContact CE-O 3.35Å; K559-E651 PolarHBondContact NZ-O 3.15Å; K559-D653 WeakPolarHBondContact CB-OD1 3.48Å; K559-D653 HydrophobicContact CD-CB 3.82Å; K559-D653 HydrophobicContact CG-CB 3.94Å; K559-D653 VanDerWaalsContact CG-OD1 3.3Å; K559-D653 WeakPolarHBondContact CG-OD1 3.43Å; K559-D653 PolarHBondContact N-OD1 2.88Å; K559-D653 IonicContact NZ-OD2 3.2Å
560E97.8Very high95.7Very high98 Ų9863.1 Ų63.146%0.45832%0.317SS..THydrogen-bonded Turntrans-62.5-40174.8-70.3-178.3169.400111L555 K556 T557 E558 A562L555-E560 HydrophobicContact CB-CB 4.07Å; L555-E560 WeakPolarHBondContact CD1-O 3.31Å; K556-E560 PolarHBondContact N-OE2 3.16Å; T557-E560 PolarHBondContact O-N 3.28Å; T557-E560 PolarHBondContact OG1-N 3.29Å; E558-E560 PolarHBondContact O-N 2.84Å; E560-A562 VanDerWaalsContact C-N 3.33Å; E560-A562 PolarHBondContact O-N 2.76Å
561A97.8Very high95.6Very high0 Ų064.2 Ų64.20%031%0.314CS..THydrogen-bonded Turntrans-87.45.6-177.200000114.8F525 L555 T557 E558 K559 L563 I620 I656F525-A561 HydrophobicContact CD1-CB 3.62Å; F525-A561 HydrophobicContact CE1-CB 3.97Å; L555-A561 HydrophobicContact CB-CB 4.26Å; L555-A561 HydrophobicContact CD1-CB 4.39Å; T557-A561 PolarHBondContact O-N 3.45Å; T557-A561 VanDerWaalsContact O-N 3.11Å; E558-A561 CarbonylContact O-C 3.23Å; E558-A561 PolarHBondContact O-N 2.96Å; K559-A561 VanDerWaalsContact C-N 3.28Å; K559-A561 PolarHBondContact O-N 3.01Å; A561-L563 PolarHBondContact O-N 3.29Å; A561-I620 HydrophobicContact CB-CB 3.75Å; A561-I620 HydrophobicContact CB-CG1 3.96Å; A561-I620 PolarHBondContact O-N 2.89Å; A561-I656 HydrophobicContact CB-CD1 3.52Å
562A97.8Very high95.6Very high15 Ų1565.9 Ų65.912%0.12432%0.315CS..  trans-8879.717500000110.9E558 K559 E560 R564 Y616 I650E558-A562 WeakPolarHBondContact O-CB 3.44Å; E558-A562 PolarHBondContact O-N 2.75Å; K559-A562 PolarHBondContact O-N 2.99Å; E560-A562 VanDerWaalsContact C-N 3.33Å; E560-A562 PolarHBondContact O-N 2.76Å; A562-R564 PolarHBondContact O-N 3.29Å; A562-Y616 HydrophobicContact CB-CD1 3.96Å; A562-Y616 HydrophobicContact CB-CE1 3.57Å; A562-I650 HydrophobicContact CB-CD1 4.04Å; A562-I650 HydrophobicContact CB-CG2 3.8Å
563L97.3Very high95.7Very high18 Ų1860.8 Ų60.89%0.09429%0.292CS..EExtended strand (participates in β ladder)trans-80.5106.1-172.4-51.6179.4000111.4F525 L555 A561 T569 L573 Y616 K617 V618F525-L563 HydrophobicContact CE1-CD1 4.25Å; F525-L563 HydrophobicContact CZ-CD1 4.16Å; L555-L563 HydrophobicContact CD1-CD2 4.22Å; A561-L563 PolarHBondContact O-N 3.29Å; L563-T569 HydrophobicContact CB-CG2 4.28Å; L563-T569 HydrophobicContact CD1-CG2 3.87Å; L563-L573 HydrophobicContact CD1-CD1 3.84Å; L563-L573 HydrophobicContact CD1-CD2 3.48Å; L563-L573 VanDerWaalsContact CD1-CD2 3.48Å; L563-L573 HydrophobicContact CD1-CG 4.3Å; L563-Y616 CarbonylContact O-C 3.51Å; L563-K617 PolarHBondContact O-N 3.42Å; L563-V618 WeakPolarHBondContact CA-O 3.35Å; L563-V618 WeakPolarHBondContact CB-O 3.28Å; L563-V618 PolarHBondContact N-O 2.92Å; L563-V618 PolarHBondContact O-N 3.22Å
564R95.7Very high95.7Very high60 Ų6058.7 Ų58.723%0.22627%0.274CS..EExtended strand (participates in β ladder)trans-81.9154.9-177.6-59.2174.866.8117.52.3113.4A562 D566 T567 E603 R615 Y616A562-R564 PolarHBondContact O-N 3.29Å; R564-D566 WeakPolarHBondContact CB-OD1 3.32Å; R564-D566 IonicContact NE-OD1 2.8Å; R564-D566 IonicContact NE-OD2 2.69Å; R564-D566 PolarHBondContact O-N 3.29Å; R564-T567 HydrophobicContact CB-CG2 4.25Å; R564-T567 PolarHBondContact O-N 2.92Å; R564-T567 PolarHBondContact O-OG1 2.9Å; R564-E603 IonicContact CZ-OE1 3.99Å; R564-E603 IonicContact NH1-OE1 3.77Å; R564-E603 PolarHBondContact NH1-OE1 2.8Å; R564-E603 IonicContact NH1-OE2 2.72Å; R564-E603 IonicContact NH2-OE1 2.69Å; R564-E603 PolarHBondContact NH2-OE1 2.94Å; R564-R615 WeakPolarHBondContact CA-O 3.28Å; R564-Y616 HydrophobicContact CG-CD1 3.65Å; R564-Y616 HydrophobicContact CG-CE1 3.69Å
565Y91.2Very high95.8Very high65 Ų6555.7 Ų55.726%0.25526%0.26SS..THydrogen-bonded Turntrans-66.7-31.6179.9-89.5-72.8000114.6T567 S595 T597 R615 K617 T666Y565-T567 PolarHBondContact O-N 3.43Å; Y565-S595 VanDerWaalsContact OH-CB 3.3Å; Y565-S595 WeakPolarHBondContact OH-CB 3.31Å; Y565-S595 PolarHBondContact OH-OG 3.07Å; Y565-T597 HydrophobicContact CD1-CG2 3.78Å; Y565-T597 HydrophobicContact CD2-CG2 4.07Å; Y565-T597 HydrophobicContact CE1-CG2 3.42Å; Y565-T597 VanDerWaalsContact CE1-CG2 3.42Å; Y565-T597 HydrophobicContact CE2-CG2 3.75Å; Y565-T597 HydrophobicContact CG-CG2 4.09Å; Y565-R615 PolarHBondContact N-O 3Å; Y565-R615 VanDerWaalsContact N-O 3.14Å; Y565-K617 HydrophobicContact CD1-CB 4.15Å; Y565-K617 HydrophobicContact CD2-CB 4.18Å; Y565-K617 HydrophobicContact CE1-CB 3.96Å; Y565-K617 HydrophobicContact CE1-CD 4.18Å; Y565-K617 HydrophobicContact CE1-CG 3.95Å; Y565-K617 HydrophobicContact CE2-CB 3.98Å; Y565-K617 HydrophobicContact CG-CB 4.25Å; Y565-T666 HydrophobicContact CE2-CG2 4.17Å; Y565-T666 PolarHBondContact OH-O 2.88Å
566D85.9Confident95.8Very high120 Ų12054.2 Ų54.264%0.64225%0.252SS*.THydrogen-bonded Turntrans-78.9-0.7179.160.1-15.7000113.6R564R564-D566 WeakPolarHBondContact CB-OD1 3.32Å; R564-D566 IonicContact NE-OD1 2.8Å; R564-D566 IonicContact NE-OD2 2.69Å; R564-D566 PolarHBondContact O-N 3.29Å
567T88.9Confident95.8Very high69 Ų6950.3 Ų50.342%0.42324%0.236SC..SBendtrans-114155.5-178.767.90000112.3R564 Y565 T569R564-T567 HydrophobicContact CB-CG2 4.25Å; R564-T567 PolarHBondContact O-N 2.92Å; R564-T567 PolarHBondContact O-OG1 2.9Å; Y565-T567 PolarHBondContact O-N 3.43Å; T567-T569 PolarHBondContact O-N 3.5Å
568K90.7Very high95.7Very high183 Ų18352.8 Ų52.880%0.79625%0.248SC*.  trans-67.2105.8174.1-175-179176.9-175.20110
569T91.6Very high95.6Very high28 Ų2859.8 Ų59.817%0.17228%0.275CS..  trans-80.6133.1174.6-37.70000111.3L563 T567 L573 K617L563-T569 HydrophobicContact CB-CG2 4.28Å; L563-T569 HydrophobicContact CD1-CG2 3.87Å; T567-T569 PolarHBondContact O-N 3.5Å; T569-L573 HydrophobicContact CG2-CD1 4.11Å; T569-L573 HydrophobicContact CG2-CD2 4.28Å; T569-K617 HydrophobicContact CG2-CD 4.31Å
570P94.7Very high95.7Very high29 Ų2958.6 Ų58.619%0.18828%0.276CS..  trans-55.2144.6168-2635.9000111.9T527 Y572 L573T527-P570 HydrophobicContact CG2-CB 4.27Å; T527-P570 HydrophobicContact CG2-CG 4Å; P570-Y572 VanDerWaalsContact C-N 3.29Å; P570-Y572 PolarHBondContact O-N 2.89Å; P570-L573 HydrophobicContact CB-CD2 4.13Å
571R95.7Very high95.7Very high131 Ų13154.3 Ų54.349%0.49426%0.257SS..SBendtrans-72.1-21.5-175.2-74.1177.5-70.8173.22113.8D529 M530 R590D529-R571 IonicContact OD1-CZ 2.72Å; D529-R571 IonicContact OD1-NE 3.42Å; D529-R571 PolarHBondContact OD1-NE 3.21Å; D529-R571 IonicContact OD1-NH2 3.05Å; D529-R571 PolarHBondContact OD1-NH2 2.88Å; M530-R571 VanDerWaalsContact CB-NH2 3.28Å; M530-R571 PolarHBondContact SD-NH2 3.37Å; R571-R590 PolarHBondContact O-NH2 3.3Å
572Y98.2Very high95.7Very high88 Ų8860.4 Ų60.435%0.34528%0.28SS..EExtended strand (participates in β ladder)trans-124.8122.2178-69.8-111.8000110T527 K528 P570 H574 R590T527-Y572 CarbonylContact C-O 3.56Å; T527-Y572 VanDerWaalsContact CA-O 3.25Å; T527-Y572 WeakPolarHBondContact CA-O 3.45Å; K528-Y572 HydrophobicContact CB-CG 4.41Å; K528-Y572 PolarHBondContact N-O 3.11Å; K528-Y572 WeakPolarHBondContact O-CB 3.43Å; K528-Y572 PolarHBondContact O-N 2.92Å; P570-Y572 VanDerWaalsContact C-N 3.29Å; P570-Y572 PolarHBondContact O-N 2.89Å; Y572-H574 AromaticContact CD1-CE1 3.83Å; Y572-H574 AromaticContact CD1-NE2 3.99Å; Y572-R590 VanDerWaalsContact CD1-CZ 3.46Å; Y572-R590 VanDerWaalsContact CE1-CZ 3.44Å
573L98.6Very high95.7Very high7 Ų767.5 Ų67.54%0.03730%0.303CS..EExtended strand (participates in β ladder)trans-120.4123.3179.3-53.1179.2000107.4F525 T527 L563 T569 P570 R590 L591 V618F525-L573 HydrophobicContact CE2-CB 4.01Å; F525-L573 HydrophobicContact CZ-CB 3.99Å; F525-L573 HydrophobicContact CZ-CD2 4.12Å; T527-L573 HydrophobicContact CG2-CD2 3.94Å; L563-L573 HydrophobicContact CD1-CD1 3.84Å; L563-L573 HydrophobicContact CD1-CD2 3.48Å; L563-L573 VanDerWaalsContact CD1-CD2 3.48Å; L563-L573 HydrophobicContact CD1-CG 4.3Å; T569-L573 HydrophobicContact CG2-CD1 4.11Å; T569-L573 HydrophobicContact CG2-CD2 4.28Å; P570-L573 HydrophobicContact CB-CD2 4.13Å; L573-R590 CarbonylContact O-C 3.58Å; L573-R590 VanDerWaalsContact O-CA 3.23Å; L573-R590 WeakPolarHBondContact O-CA 3.19Å; L573-L591 HydrophobicContact CB-CB 4.22Å; L573-L591 PolarHBondContact O-N 2.79Å; L573-V618 HydrophobicContact CD1-CB 4.29Å; L573-V618 HydrophobicContact CD1-CG2 3.83Å
574H98.4Very high95.8Very high0 Ų069.2 Ų69.20%033%0.325CS..EExtended strand (participates in β ladder)trans-130.9135.5-171.6-61.9106.7000111.8F525 Q526 Y572 S588 Y589 R590 H695F525-H574 WeakPolarHBondContact CA-O 3.46Å; F525-H574 WeakPolarHBondContact CD2-O 3.27Å; Q526-H574 HydrophobicContact CB-CB 4.36Å; Q526-H574 PolarHBondContact N-O 2.71Å; Q526-H574 PolarHBondContact O-N 3.17Å; Y572-H574 AromaticContact CD1-CE1 3.83Å; Y572-H574 AromaticContact CD1-NE2 3.99Å; H574-S588 PolarHBondContact CD2-OG 3.28Å; H574-Y589 WeakPolarHBondContact CA-O 3.47Å; H574-R590 VanDerWaalsContact CD2-CB 3.48Å; H574-R590 WeakPolarHBondContact CD2-CB 3.08Å; H574-H695 AromaticContact NE2-CD2 3.73Å; H574-H695 AromaticContact NE2-CG 3.33Å; H574-H695 VanDerWaalsContact NE2-CG 3.33Å; H574-H695 AromaticContact NE2-ND1 3.61Å
575I98.8Very high95.9Very high0 Ų070.9 Ų70.90%034%0.335CS..EExtended strand (participates in β ladder)trans-95.5123.5157.6-59.7-68000106.8L516 V518 N523 F525 S588 Y589 L591 I620 L661L516-I575 HydrophobicContact CB-CB 4.3Å; L516-I575 HydrophobicContact CB-CG1 4.39Å; L516-I575 HydrophobicContact CB-CG2 3.99Å; L516-I575 HydrophobicContact CD1-CB 4Å; L516-I575 HydrophobicContact CD1-CG1 3.63Å; V518-I575 HydrophobicContact CG2-CB 4.33Å; V518-I575 HydrophobicContact CG2-CG2 3.93Å; N523-I575 HydrophobicContact CB-CG2 3.62Å; N523-I575 VanDerWaalsContact OD1-CG2 3.27Å; N523-I575 WeakPolarHBondContact OD1-CG2 3.39Å; F525-I575 HydrophobicContact CB-CD1 4.29Å; F525-I575 HydrophobicContact CD2-CD1 3.68Å; F525-I575 HydrophobicContact CD2-CG1 4.46Å; F525-I575 HydrophobicContact CG-CD1 4.4Å; I575-S588 CarbonylContact O-C 3.52Å; I575-S588 VanDerWaalsContact O-CA 3.26Å; I575-S588 WeakPolarHBondContact O-CA 3.16Å; I575-S588 WeakPolarHBondContact O-CB 3.33Å; I575-Y589 PolarHBondContact N-O 3.06Å; I575-Y589 PolarHBondContact O-N 3.35Å; I575-L591 HydrophobicContact CG1-CD1 4.25Å; I575-I620 HydrophobicContact CD1-CD1 4.18Å; I575-I620 HydrophobicContact CD1-CG2 4.28Å; I575-L661 HydrophobicContact CD1-CB 4.12Å; I575-L661 HydrophobicContact CD1-CD1 3.77Å
576A98.5Very high96.2Very high0 Ų070.6 Ų70.60%034%0.336CS..EExtended strand (participates in β ladder)trans-127.4146.8-171.100000112.1N523 V524 Q586N523-A576 CarbonylContact C-O 3.55Å; N523-A576 VanDerWaalsContact CA-O 3.31Å; N523-A576 WeakPolarHBondContact CA-O 3.4Å; V524-A576 HydrophobicContact CG2-CB 4.01Å; V524-A576 PolarHBondContact N-O 2.97Å; V524-A576 PolarHBondContact O-N 2.78Å; A576-Q586 HydrophobicContact CB-CB 4.4Å
577S98.2Very high96.8Very high8 Ų866.1 Ų66.16%0.05631%0.311CS..EExtended strand (participates in β ladder)trans-88.3156.6167.8-174.30000110.6V518 R579 Q586 R587V518-S577 WeakPolarHBondContact O-CB 3.12Å; S577-R579 PolarHBondContact O-N 2.91Å; S577-R579 PolarHBondContact OG-N 3.13Å; S577-Q586 WeakPolarHBondContact O-CB 3.42Å; S577-Q586 WeakPolarHBondContact O-CG 3.47Å; S577-R587 PolarHBondContact N-O 3.41Å
578N96.6Very high97.3Very high85 Ų8562.9 Ų62.946%0.45529%0.291SS..EExtended strand (participates in β ladder)trans-68.1-13.2167.7-71.2-29.5000113.7N658N578-N658 PolarHBondContact ND2-OD1 3.02Å; N578-N658 PolarHBondContact OD1-OD1 3.14Å
579R98.1Very high97.7Very high148 Ų14854.1 Ų54.156%0.55825%0.253SS*.EExtended strand (participates in β ladder)trans-76.7140176.2-62.5-179.264.3-171-0.8110.7L519 S577 R587L519-R579 HydrophobicContact CD1-CB 3.93Å; S577-R579 PolarHBondContact O-N 2.91Å; S577-R579 PolarHBondContact OG-N 3.13Å; R579-R587 PolarHBondContact O-N 3.43Å
580T98.4Very high98Very high78 Ų7854.2 Ų54.248%0.47925%0.25SS..EExtended strand (participates in β ladder)trans-101.8157.7178.855.70000112.4G584 H585T580-G584 WeakPolarHBondContact CG2-O 3.18Å; T580-H585 CarbonylContact C-O 3.03Å; T580-H585 WeakPolarHBondContact CA-O 3.42Å; T580-H585 WeakPolarHBondContact CB-O 3.42Å
581N98.4Very high98.2Very high9 Ų953 Ų535%0.04824%0.242CC..  trans-80.9178.8165.272.21.2000110.6W583 G584 H585 R587 N696 F698 D699N581-W583 PolarHBondContact O-N 2.87Å; N581-W583 WeakPolarHBondContact OD1-CB 3.17Å; N581-W583 PolarHBondContact OD1-N 2.88Å; N581-W583 VanDerWaalsContact OD1-N 3.09Å; N581-G584 PolarHBondContact O-N 2.95Å; N581-G584 PolarHBondContact OD1-N 3.01Å; N581-H585 PolarHBondContact N-O 2.89Å; N581-H585 PolarHBondContact OD1-N 3.19Å; N581-H585 VanDerWaalsContact OD1-N 3.1Å; N581-H585 PolarHBondContact OD1-O 2.78Å; N581-R587 HydrophobicContact CB-CG 4.18Å; N581-N696 WeakPolarHBondContact CB-O 3.45Å; N581-N696 PolarHBondContact ND2-O 3.43Å; N581-F698 PolarHBondContact ND2-O 2.91Å; N581-D699 WeakPolarHBondContact CB-OD1 3.11Å
582R98.5Very high98.3Very high127 Ų12749.6 Ų49.648%0.47923%0.231SC..THydrogen-bonded Turntrans-59.5-16.6-179.172.6-177.8156.4-171.5-11114.8D699 E700R582-D699 WeakPolarHBondContact CB-OD1 3.23Å; R582-D699 HydrophobicContact CG-CB 4.11Å; R582-D699 WeakPolarHBondContact CG-OD1 3.31Å; R582-D699 PolarHBondContact N-OD1 2.91Å; R582-D699 VanDerWaalsContact NE-CB 3.31Å; R582-D699 PolarHBondContact NE-O 2.98Å; R582-D699 IonicContact NE-OD2 2.96Å; R582-D699 VanDerWaalsContact NH2-C 3.29Å; R582-D699 PolarHBondContact NH2-O 3.11Å; R582-E700 IonicContact CZ-OE2 3.06Å; R582-E700 IonicContact NH2-OE2 3.86Å; R582-E700 PolarHBondContact NH2-OE2 3.39Å
583W98.4Very high98.3Very high164 Ų16446.4 Ų46.462%0.62122%0.221SC*.THydrogen-bonded Turntrans-94.92.6179.7-46.6117.2000113.2N581 D699N581-W583 PolarHBondContact O-N 2.87Å; N581-W583 WeakPolarHBondContact OD1-CB 3.17Å; N581-W583 PolarHBondContact OD1-N 2.88Å; N581-W583 VanDerWaalsContact OD1-N 3.09Å; W583-D699 PolarHBondContact NE1-O 3.12Å
584G98.1Very high98.3Very high54 Ų5448.6 Ų48.656%0.55724%0.235SC*.SBendtrans82.28.5178.900000114.7T580 N581T580-G584 WeakPolarHBondContact CG2-O 3.18Å; N581-G584 PolarHBondContact O-N 2.95Å; N581-G584 PolarHBondContact OD1-N 3.01Å
585H98.1Very high98.2Very high95 Ų9549.8 Ų49.844%0.4424%0.243SC..PPolyproline II helixtrans-92.5139.9176.7-60.7-61.5000111.3T580 N581 R587 N696T580-H585 CarbonylContact C-O 3.03Å; T580-H585 WeakPolarHBondContact CA-O 3.42Å; T580-H585 WeakPolarHBondContact CB-O 3.42Å; N581-H585 PolarHBondContact N-O 2.89Å; N581-H585 PolarHBondContact OD1-N 3.19Å; N581-H585 VanDerWaalsContact OD1-N 3.1Å; N581-H585 PolarHBondContact OD1-O 2.78Å; H585-R587 PolarHBondContact O-N 2.94Å; H585-N696 HydrophobicContact CB-CB 3.78Å; H585-N696 WeakPolarHBondContact CB-ND2 3.31Å
586Q98Very high98Very high59 Ų5956.8 Ų56.828%0.27627%0.274SS..EExtended strand (participates in β ladder)trans-56.9134.4173.7-77.3170.6-51.700111.3A576 S577 S588A576-Q586 HydrophobicContact CB-CB 4.4Å; S577-Q586 WeakPolarHBondContact O-CB 3.42Å; S577-Q586 WeakPolarHBondContact O-CG 3.47Å; Q586-S588 PolarHBondContact O-N 2.76Å
587R98.7Very high97.9Very high26 Ų2658 Ų5810%0.09828%0.281CS..EExtended strand (participates in β ladder)trans-75.8120.7178.6-66.3-179.567.8-161.2-2.9108.3E343 L519 S577 R579 N581 H585 Y697E343-R587 IonicContact OE1-NH2 2.67Å; E343-R587 IonicContact OE2-CZ 2.69Å; E343-R587 IonicContact OE2-NH1 2.67Å; E343-R587 PolarHBondContact OE2-NH1 2.92Å; E343-R587 IonicContact OE2-NH2 3.85Å; E343-R587 PolarHBondContact OE2-NH2 3.05Å; L519-R587 HydrophobicContact CD1-CB 3.71Å; L519-R587 HydrophobicContact CD1-CG 4.16Å; L519-R587 VanDerWaalsContact CD2-NH1 3.34Å; S577-R587 PolarHBondContact N-O 3.41Å; R579-R587 PolarHBondContact O-N 3.43Å; N581-R587 HydrophobicContact CB-CG 4.18Å; H585-R587 PolarHBondContact O-N 2.94Å; R587-Y697 HydrophobicContact CB-CD2 4.06Å; R587-Y697 VanDerWaalsContact CZ-O 3.29Å; R587-Y697 PolarHBondContact NE-O 2.69Å; R587-Y697 PolarHBondContact NH2-O 2.86Å; R587-Y697 VanDerWaalsContact NH2-O 3.15Å
588S98.6Very high97.6Very high1 Ų158.3 Ų58.31%0.00729%0.286CS..EExtended strand (participates in β ladder)trans-142.2155.2-171.471.20000113.7H574 I575 Q586 H695 Y697H574-S588 PolarHBondContact CD2-OG 3.28Å; I575-S588 CarbonylContact O-C 3.52Å; I575-S588 VanDerWaalsContact O-CA 3.26Å; I575-S588 WeakPolarHBondContact O-CA 3.16Å; I575-S588 WeakPolarHBondContact O-CB 3.33Å; Q586-S588 PolarHBondContact O-N 2.76Å; S588-H695 PolarHBondContact N-O 2.71Å; S588-H695 PolarHBondContact O-N 3.25Å; S588-H695 VanDerWaalsContact O-O 3.04Å; S588-H695 PolarHBondContact OG-O 2.69Å; S588-Y697 WeakPolarHBondContact O-CB 3.38Å
589Y98.8Very high97.6Very high0 Ų061.5 Ų61.50%030%0.303CS..EExtended strand (participates in β ladder)trans-108.5129.8164.7-90.7-100.5000110I345 G469 V518 H574 I575 L692 R693 P694 Y697I345-Y589 HydrophobicContact CB-CE2 4.31Å; I345-Y589 HydrophobicContact CD1-CE1 4.19Å; I345-Y589 HydrophobicContact CD1-CE2 4.26Å; I345-Y589 WeakPolarHBondContact CD1-OH 3.38Å; I345-Y589 HydrophobicContact CG1-CE2 3.87Å; I345-Y589 HydrophobicContact CG2-CD1 3.76Å; I345-Y589 HydrophobicContact CG2-CD2 3.66Å; I345-Y589 HydrophobicContact CG2-CE1 3.62Å; I345-Y589 HydrophobicContact CG2-CE2 3.5Å; I345-Y589 HydrophobicContact CG2-CG 3.79Å; I345-Y589 VanDerWaalsContact CG2-CZ 3.5Å; G469-Y589 WeakPolarHBondContact O-CE1 3.47Å; G469-Y589 PolarHBondContact O-OH 2.91Å; V518-Y589 HydrophobicContact CG1-CD2 4.43Å; V518-Y589 HydrophobicContact CG2-CD2 4.26Å; H574-Y589 WeakPolarHBondContact CA-O 3.47Å; I575-Y589 PolarHBondContact N-O 3.06Å; I575-Y589 PolarHBondContact O-N 3.35Å; Y589-L692 HydrophobicContact CD1-CB 4.17Å; Y589-R693 CarbonylContact C-O 3.33Å; Y589-R693 WeakPolarHBondContact CA-O 3.45Å; Y589-P694 HydrophobicContact CE1-CB 4.13Å; Y589-P694 HydrophobicContact CE1-CG 4.46Å; Y589-P694 HydrophobicContact CE2-CB 4.39Å; Y589-Y697 AromaticContact CD2-CD2 3.76Å; Y589-Y697 HydrophobicContact CD2-CD2 3.76Å; Y589-Y697 HydrophobicContact CD2-CE2 4.13Å; Y589-Y697 HydrophobicContact CD2-CG 4.16Å; Y589-Y697 AromaticContact CE2-CD1 3.92Å; Y589-Y697 HydrophobicContact CE2-CD1 3.92Å; Y589-Y697 AromaticContact CE2-CD2 3.47Å; Y589-Y697 HydrophobicContact CE2-CD2 3.47Å; Y589-Y697 VanDerWaalsContact CE2-CD2 3.47Å; Y589-Y697 HydrophobicContact CE2-CE1 4.11Å; Y589-Y697 AromaticContact CE2-CE2 3.68Å; Y589-Y697 HydrophobicContact CE2-CE2 3.68Å; Y589-Y697 AromaticContact CE2-CG 3.57Å; Y589-Y697 HydrophobicContact CE2-CG 3.57Å; Y589-Y697 AromaticContact CE2-CZ 3.98Å
590R98.6Very high97.4Very high30 Ų3056.2 Ų56.211%0.11329%0.288CS..EExtended strand (participates in β ladder)trans-87.9128.5177.2-176-172.2173.8-176.72110.3R571 Y572 L573 H574 I691 L692 R693 H695R571-R590 PolarHBondContact O-NH2 3.3Å; Y572-R590 VanDerWaalsContact CD1-CZ 3.46Å; Y572-R590 VanDerWaalsContact CE1-CZ 3.44Å; L573-R590 CarbonylContact O-C 3.58Å; L573-R590 VanDerWaalsContact O-CA 3.23Å; L573-R590 WeakPolarHBondContact O-CA 3.19Å; H574-R590 VanDerWaalsContact CD2-CB 3.48Å; H574-R590 WeakPolarHBondContact CD2-CB 3.08Å; R590-I691 VanDerWaalsContact O-O 3.09Å; R590-L692 CarbonylContact O-C 3.6Å; R590-L692 WeakPolarHBondContact O-CA 3.35Å; R590-R693 HydrophobicContact CB-CB 4.41Å; R590-R693 PolarHBondContact N-O 2.97Å; R590-R693 PolarHBondContact O-N 2.83Å; R590-H695 HydrophobicContact CB-CB 4.32Å
591L98.6Very high97.2Very high3 Ų353.9 Ų53.92%0.01627%0.273CS..EExtended strand (participates in β ladder)trans-83.9116.3166-65.3153.1000108.9V514 L516 F525 L573 I575 V618 I620 A663 V665 V690 L692V514-L591 HydrophobicContact CG1-CD2 4.37Å; L516-L591 HydrophobicContact CD1-CD2 4.17Å; L516-L591 HydrophobicContact CD1-CG 4.46Å; F525-L591 HydrophobicContact CE2-CD1 4.34Å; L573-L591 HydrophobicContact CB-CB 4.22Å; L573-L591 PolarHBondContact O-N 2.79Å; I575-L591 HydrophobicContact CG1-CD1 4.25Å; L591-V618 HydrophobicContact CD1-CG1 4.42Å; L591-I620 HydrophobicContact CD1-CD1 4.29Å; L591-A663 HydrophobicContact CD1-CB 3.84Å; L591-A663 HydrophobicContact CD2-CB 4.12Å; L591-V665 HydrophobicContact CD2-CG2 4.22Å; L591-V690 HydrophobicContact CB-CG2 4.47Å; L591-V690 HydrophobicContact CD2-CG2 4.06Å; L591-L692 HydrophobicContact CD2-CD2 3.35Å; L591-L692 HydrophobicContact CG-CD2 4.29Å
592Q98.4Very high97.1Very high59 Ų5956.9 Ų56.928%0.27629%0.293SS..EExtended strand (participates in β ladder)trans-118.596.1175.6-175.4176.3-24.500109.7V690 I691 R693Q592-V690 WeakPolarHBondContact O-CA 3.37Å; Q592-I691 HydrophobicContact CB-CB 4.34Å; Q592-I691 PolarHBondContact N-O 2.99Å; Q592-I691 PolarHBondContact O-N 2.91Å; Q592-R693 VanDerWaalsContact OE1-NH1 3.13Å
593V97.9Very high96.9Very high21 Ų2155.7 Ų55.713%0.12729%0.293CS..EExtended strand (participates in β ladder)trans-81128.6-178.7-170.90000110.6K617 V618 V665 G689 V690V593-K617 HydrophobicContact CB-CG 4.43Å; V593-K617 HydrophobicContact CG1-CG 4.27Å; V593-V618 HydrophobicContact CG2-CG2 3.58Å; V593-V665 HydrophobicContact CB-CG1 4.37Å; V593-V665 HydrophobicContact CG1-CG1 3.94Å; V593-V665 HydrophobicContact CG2-CG1 3.56Å; V593-G689 WeakPolarHBondContact CA-O 3.41Å; V593-V690 HydrophobicContact CG2-CG2 4.24Å
594V97.5Very high96.8Very high54 Ų5453.7 Ų53.733%0.32730%0.299SS..EExtended strand (participates in β ladder)trans-107114.6170-179.30000106.8F596 T667 G688 G689V594-F596 HydrophobicContact CG1-CE2 4.1Å; V594-T667 PolarHBondContact O-OG1 2.86Å; V594-G688 WeakPolarHBondContact O-CA 3.48Å; V594-G689 PolarHBondContact N-O 3.44Å; V594-G689 PolarHBondContact O-N 2.91Å
595S96.6Very high96.7Very high25 Ų2554.9 Ų54.918%0.17529%0.29CS..  trans-155.2144.5-176.3-178.80000110.1Y565 T597 G668Y565-S595 VanDerWaalsContact OH-CB 3.3Å; Y565-S595 WeakPolarHBondContact OH-CB 3.31Å; Y565-S595 PolarHBondContact OH-OG 3.07Å; S595-T597 PolarHBondContact OG-N 3.32Å; S595-G668 PolarHBondContact OG-N 3.37Å
596F96.1Very high96.4Very high147 Ų14753.6 Ų53.665%0.64529%0.29SS*.BIsolated β-bridgetrans-132.128.1175.5-58.1-80.6000110.6V594 G668 F669 L670V594-F596 HydrophobicContact CG1-CE2 4.1Å; F596-G668 CarbonylContact C-O 3.53Å; F596-G668 PolarHBondContact N-O 3.35Å; F596-F669 HydrophobicContact CB-CB 4.32Å; F596-F669 WeakPolarHBondContact O-CA 3.32Å; F596-L670 PolarHBondContact O-N 2.69Å
597T94.8Very high96.2Very high24 Ų2451.6 Ų51.615%0.14728%0.281CS..  trans-57.7149.6-175.5-169.50000112.4T507 F509 Y565 S595 G668T507-T597 WeakPolarHBondContact CG2-OG1 3.46Å; F509-T597 WeakPolarHBondContact CD1-OG1 3.47Å; F509-T597 HydrophobicContact CE1-CG2 4.26Å; F509-T597 WeakPolarHBondContact CE1-OG1 2.99Å; F509-T597 WeakPolarHBondContact CZ-OG1 3.32Å; Y565-T597 HydrophobicContact CD1-CG2 3.78Å; Y565-T597 HydrophobicContact CD2-CG2 4.07Å; Y565-T597 HydrophobicContact CE1-CG2 3.42Å; Y565-T597 VanDerWaalsContact CE1-CG2 3.42Å; Y565-T597 HydrophobicContact CE2-CG2 3.75Å; Y565-T597 HydrophobicContact CG-CG2 4.09Å; S595-T597 PolarHBondContact OG-N 3.32Å; T597-G668 PolarHBondContact N-O 2.96Å; T597-G668 VanDerWaalsContact N-O 3.13Å
598G93.4Very high96.1Very high15 Ų1550.7 Ų50.716%0.15528%0.278CS..  trans-74.1-179.4162.600000111.6F509F509-G598 WeakPolarHBondContact CZ-O 3.44Å
599D94.9Very high95.9Very high153 Ų15355.7 Ų55.782%0.81830%0.299SS*.PPolyproline II helixtrans-65.3142179.1-60.2-35.5000111.4
600S94.4Very high95.8Very high36 Ų3655.8 Ų55.825%0.25230%0.3SS..PPolyproline II helixtrans-68.9164.8172.7630000111
601L94.9Very high95.7Very high29 Ų2954.5 Ų54.515%0.15230%0.295CS..PPolyproline II helixtrans-58.8140.6172.1-164.568.9000110K369 E605 E607 E608 M611K369-L601 HydrophobicContact CD-CD2 4.38Å; L601-E605 HydrophobicContact CD1-CG 4.23Å; L601-E605 HydrophobicContact CD2-CB 3.8Å; L601-E605 HydrophobicContact CD2-CG 4.34Å; L601-E605 HydrophobicContact CG-CB 3.97Å; L601-E605 HydrophobicContact CG-CG 4.07Å; L601-E607 HydrophobicContact CD2-CG 3.39Å; L601-E608 HydrophobicContact CB-CB 4.48Å; L601-E608 HydrophobicContact CB-CG 4.28Å; L601-E608 HydrophobicContact CD2-CB 4.15Å; L601-M611 HydrophobicContact CB-SD 4.18Å; L601-M611 HydrophobicContact CD2-SD 4.14Å
602P95.4Very high95.7Very high72 Ų7254.3 Ų54.347%0.46829%0.294SS..PPolyproline II helixtrans-62.2140176.5-24.434.9000112.3T604 E605P602-T604 PolarHBondContact O-N 3.06Å; P602-E605 HydrophobicContact CB-CG 4.47Å; P602-E605 WeakPolarHBondContact O-CB 3.49Å; P602-E605 PolarHBondContact O-N 2.78Å
603E95.1Very high95.6Very high102 Ų10251.6 Ų51.648%0.47728%0.281SS..THydrogen-bonded Turntrans-63.3-13.4177.5-65.6-179.3-115.100113.6R564 E605 R615R564-E603 IonicContact CZ-OE1 3.99Å; R564-E603 IonicContact NH1-OE1 3.77Å; R564-E603 PolarHBondContact NH1-OE1 2.8Å; R564-E603 IonicContact NH1-OE2 2.72Å; R564-E603 IonicContact NH2-OE1 2.69Å; R564-E603 PolarHBondContact NH2-OE1 2.94Å; E603-E605 PolarHBondContact O-N 3.25Å; E603-R615 VanDerWaalsContact CD-NH1 3.29Å; E603-R615 IonicContact OE1-NH1 2.76Å; E603-R615 IonicContact OE2-CZ 3.82Å; E603-R615 IonicContact OE2-NH1 3.02Å; E603-R615 PolarHBondContact OE2-NH1 3.34Å
604T96Very high95.6Very high122 Ų12250.7 Ų50.775%0.74828%0.276SS*.THydrogen-bonded Turntrans-71.1-20.4172.153.90000112.7P602P602-T604 PolarHBondContact O-N 3.06Å
605E95.2Very high95.6Very high79 Ų7949 Ų4937%0.36926%0.264SS..SBendtrans-81.7129.2178.4-62.1-56.1128.500110.6L601 P602 E603 E607 E608L601-E605 HydrophobicContact CD1-CG 4.23Å; L601-E605 HydrophobicContact CD2-CB 3.8Å; L601-E605 HydrophobicContact CD2-CG 4.34Å; L601-E605 HydrophobicContact CG-CB 3.97Å; L601-E605 HydrophobicContact CG-CG 4.07Å; P602-E605 HydrophobicContact CB-CG 4.47Å; P602-E605 WeakPolarHBondContact O-CB 3.49Å; P602-E605 PolarHBondContact O-N 2.78Å; E603-E605 PolarHBondContact O-N 3.25Å; E605-E607 VanDerWaalsContact C-N 3.29Å; E605-E607 PolarHBondContact O-N 3.18Å; E605-E608 VanDerWaalsContact O-CB 3.28Å; E605-E608 WeakPolarHBondContact O-CB 3.45Å; E605-E608 PolarHBondContact O-N 3.41Å; E605-E608 VanDerWaalsContact O-N 3.12Å
606P92.1Very high95.6Very high69 Ų6948.4 Ų48.445%0.44826%0.258SS..G310 helixtrans-68.8-25.5-171.728.3-35.9000113.7E608P606-E608 VanDerWaalsContact C-N 3.32Å
607E94.4Very high95.7Very high16 Ų1644 Ų448%0.07524%0.238CC..G310 helixtrans-74.3-14.4174.259.8-102.8-133.600114.7K369 L601 E605 K609 S610 M639K369-E607 HydrophobicContact CD-CG 4.24Å; K369-E607 WeakPolarHBondContact CE-OE1 3.31Å; K369-E607 IonicContact NZ-OE1 2.86Å; K369-E607 PolarHBondContact NZ-OE1 2.96Å; L601-E607 HydrophobicContact CD2-CG 3.39Å; E605-E607 VanDerWaalsContact C-N 3.29Å; E605-E607 PolarHBondContact O-N 3.18Å; E607-K609 PolarHBondContact O-N 3.07Å; E607-K609 VanDerWaalsContact O-N 3.15Å; E607-S610 PolarHBondContact O-N 3.01Å; E607-S610 VanDerWaalsContact O-N 3.11Å; E607-S610 PolarHBondContact O-OG 2.81Å; E607-M639 HydrophobicContact CB-CB 3.8Å; E607-M639 HydrophobicContact CB-SD 4.3Å
608E95.9Very high95.8Very high8 Ų842.8 Ų42.84%0.03723%0.231CC..G310 helixtrans-57.9-32.1-176.4-173.7-83.7171.800111.9L601 E605 P606 S610 M611 S612 R615L601-E608 HydrophobicContact CB-CB 4.48Å; L601-E608 HydrophobicContact CB-CG 4.28Å; L601-E608 HydrophobicContact CD2-CB 4.15Å; E605-E608 VanDerWaalsContact O-CB 3.28Å; E605-E608 WeakPolarHBondContact O-CB 3.45Å; E605-E608 PolarHBondContact O-N 3.41Å; E605-E608 VanDerWaalsContact O-N 3.12Å; P606-E608 VanDerWaalsContact C-N 3.32Å; E608-S610 PolarHBondContact O-N 3.36Å; E608-S610 VanDerWaalsContact O-N 3.1Å; E608-M611 CarbonylContact O-C 3.46Å; E608-M611 VanDerWaalsContact O-C 3.23Å; E608-M611 WeakPolarHBondContact O-CA 3.3Å; E608-M611 WeakPolarHBondContact O-CG 3.02Å; E608-M611 PolarHBondContact O-N 2.85Å; E608-S612 PolarHBondContact O-N 3.11Å; E608-R615 IonicContact OE1-NH1 3.95Å
609K95.2Very high96.1Very high106 Ų10642.1 Ų42.146%0.46122%0.224SC..G310 helixtrans-55.5-31.5178.7-63.6-177-179.9-179.60113.8E607 M611 S612 P642E607-K609 PolarHBondContact O-N 3.07Å; E607-K609 VanDerWaalsContact O-N 3.15Å; K609-M611 PolarHBondContact O-N 2.86Å; K609-S612 PolarHBondContact O-OG 3.16Å; K609-P642 HydrophobicContact CB-CG 4.04Å
610S96.6Very high96.3Very high1 Ų134.9 Ų34.91%0.00719%0.185CC..G310 helixtrans-72.9-11177.6670000114E607 E608 M639E607-S610 PolarHBondContact O-N 3.01Å; E607-S610 VanDerWaalsContact O-N 3.11Å; E607-S610 PolarHBondContact O-OG 2.81Å; E608-S610 PolarHBondContact O-N 3.36Å; E608-S610 VanDerWaalsContact O-N 3.1Å; S610-M639 WeakPolarHBondContact CB-O 3.44Å; S610-M639 WeakPolarHBondContact OG-CB 3.29Å; S610-M639 WeakPolarHBondContact OG-CG 3.4Å
611M96.4Very high96.5Very high3 Ų333.2 Ų33.22%0.01517%0.174CC..G310 helixtrans-138.122.7-175.361.6-170.372.200112.2M355 V357 K369 L371 L601 E608 K609 W613 A614 M639M355-M611 HydrophobicContact CE-CB 4.14Å; M355-M611 HydrophobicContact CE-CG 4.46Å; M355-M611 HydrophobicContact CE-SD 4.02Å; M355-M611 HydrophobicContact SD-CB 3.44Å; M355-M611 WeakPolarHBondContact SD-CB 3.36Å; M355-M611 HydrophobicContact SD-CE 3.92Å; M355-M611 HydrophobicContact SD-CG 3.97Å; M355-M611 HydrophobicContact SD-SD 3.43Å; V357-M611 HydrophobicContact CG2-SD 4.44Å; K369-M611 HydrophobicContact CB-CE 4.47Å; K369-M611 HydrophobicContact CD-CE 4.08Å; L371-M611 HydrophobicContact CD2-CB 4.37Å; L601-M611 HydrophobicContact CB-SD 4.18Å; L601-M611 HydrophobicContact CD2-SD 4.14Å; E608-M611 CarbonylContact O-C 3.46Å; E608-M611 VanDerWaalsContact O-C 3.23Å; E608-M611 WeakPolarHBondContact O-CA 3.3Å; E608-M611 WeakPolarHBondContact O-CG 3.02Å; E608-M611 PolarHBondContact O-N 2.85Å; K609-M611 PolarHBondContact O-N 2.86Å; M611-W613 PolarHBondContact O-N 2.84Å; M611-A614 WeakPolarHBondContact O-CB 3.36Å; M611-A614 PolarHBondContact O-N 3.49Å; M611-M639 HydrophobicContact CE-CE 4.09Å; M611-M639 HydrophobicContact CE-SD 4.33Å
612S97.6Very high96.7Very high0 Ų034.5 Ų34.50%018%0.178CC..G310 helixtrans-62.5-16.5-174.453.90000113.5E608 K609 A614 R615 Y616 D645 F646 S647E608-S612 PolarHBondContact O-N 3.11Å; K609-S612 PolarHBondContact O-OG 3.16Å; S612-A614 PolarHBondContact O-N 3.3Å; S612-R615 VanDerWaalsContact O-CD 3.26Å; S612-R615 WeakPolarHBondContact O-CD 3.36Å; S612-R615 WeakPolarHBondContact O-CG 3.4Å; S612-R615 PolarHBondContact O-NE 2.77Å; S612-Y616 WeakPolarHBondContact O-CD2 3.22Å; S612-D645 PolarHBondContact OG-OD1 2.74Å; S612-F646 PolarHBondContact OG-N 3.38Å; S612-S647 PolarHBondContact OG-N 3.14Å
613W98.2Very high96.8Very high1 Ų132.6 Ų32.60%0.00416%0.163CC..G310 helixtrans-63-24.8168.355.8-98.9000113.5E353 M355 L371 F509 N511 M611 R615 Y616 F646 T666E353-W613 HydrophobicContact CB-CH2 4.22Å; E353-W613 HydrophobicContact CB-CZ2 3.74Å; E353-W613 HydrophobicContact CG-CH2 4.01Å; E353-W613 HydrophobicContact CG-CZ2 3.3Å; M355-W613 HydrophobicContact CB-CH2 3.73Å; M355-W613 HydrophobicContact CB-CZ2 3.87Å; M355-W613 HydrophobicContact CE-CH2 4.32Å; M355-W613 HydrophobicContact CE-CZ2 4.5Å; M355-W613 HydrophobicContact SD-CZ2 4.23Å; L371-W613 HydrophobicContact CD2-CZ2 4.46Å; F509-W613 HydrophobicContact CB-CH2 3.7Å; F509-W613 HydrophobicContact CB-CZ3 3.69Å; N511-W613 HydrophobicContact CB-CD2 3.94Å; N511-W613 HydrophobicContact CB-CE3 3.54Å; N511-W613 HydrophobicContact CB-CH2 4.39Å; N511-W613 HydrophobicContact CB-CZ3 3.76Å; M611-W613 PolarHBondContact O-N 2.84Å; W613-R615 VanDerWaalsContact C-N 3.31Å; W613-R615 PolarHBondContact O-N 2.88Å; W613-Y616 PolarHBondContact O-N 3.35Å; W613-F646 VanDerWaalsContact CA-CD1 3.42Å; W613-F646 HydrophobicContact CB-CB 4.05Å; W613-F646 HydrophobicContact CB-CD1 3.61Å; W613-F646 HydrophobicContact CB-CD2 4.3Å; W613-F646 HydrophobicContact CB-CE1 4.13Å; W613-F646 HydrophobicContact CB-CG 3.71Å; W613-T666 HydrophobicContact CE3-CG2 4.03Å; W613-T666 HydrophobicContact CZ3-CG2 3.85Å; W613-T666 PolarHBondContact O-OG1 3.46Å
614A97.8Very high96.9Very high2 Ų229.4 Ų29.42%0.01715%0.147CC..G310 helixtrans-70.1-24.4-175.400000113.4M355 F509 M611 S612 Y616M355-A614 HydrophobicContact CE-CB 3.69Å; F509-A614 HydrophobicContact CD1-CB 3.83Å; F509-A614 HydrophobicContact CE1-CB 4.15Å; F509-A614 HydrophobicContact CG-CB 4.17Å; M611-A614 WeakPolarHBondContact O-CB 3.36Å; M611-A614 PolarHBondContact O-N 3.49Å; S612-A614 PolarHBondContact O-N 3.3Å; A614-Y616 PolarHBondContact O-N 2.76Å
615R95.8Very high96.9Very high19 Ų1926.4 Ų26.47%0.07213%0.127CC..G310 helixtrans-70.8-20.1178.477.1-155.7-175.8168.36113.5R564 Y565 E603 E608 S612 W613R564-R615 WeakPolarHBondContact CA-O 3.28Å; Y565-R615 PolarHBondContact N-O 3Å; Y565-R615 VanDerWaalsContact N-O 3.14Å; E603-R615 VanDerWaalsContact CD-NH1 3.29Å; E603-R615 IonicContact OE1-NH1 2.76Å; E603-R615 IonicContact OE2-CZ 3.82Å; E603-R615 IonicContact OE2-NH1 3.02Å; E603-R615 PolarHBondContact OE2-NH1 3.34Å; E608-R615 IonicContact OE1-NH1 3.95Å; S612-R615 VanDerWaalsContact O-CD 3.26Å; S612-R615 WeakPolarHBondContact O-CD 3.36Å; S612-R615 WeakPolarHBondContact O-CG 3.4Å; S612-R615 PolarHBondContact O-NE 2.77Å; W613-R615 VanDerWaalsContact C-N 3.31Å; W613-R615 PolarHBondContact O-N 2.88Å
616Y97.6Very high96.8Very high12 Ų1227.2 Ų27.25%0.04714%0.141CC..EExtended strand (participates in β ladder)trans-101.5128.4-175.6-57-69.4000111.6A562 L563 R564 S612 W613 A614 A619 F646 I650 T666A562-Y616 HydrophobicContact CB-CD1 3.96Å; A562-Y616 HydrophobicContact CB-CE1 3.57Å; L563-Y616 CarbonylContact O-C 3.51Å; R564-Y616 HydrophobicContact CG-CD1 3.65Å; R564-Y616 HydrophobicContact CG-CE1 3.69Å; S612-Y616 WeakPolarHBondContact O-CD2 3.22Å; W613-Y616 PolarHBondContact O-N 3.35Å; A614-Y616 PolarHBondContact O-N 2.76Å; Y616-A619 HydrophobicContact CD2-CB 4.43Å; Y616-A619 HydrophobicContact CG-CB 4.19Å; Y616-F646 HydrophobicContact CD2-CD1 4.16Å; Y616-F646 AromaticContact CD2-CE1 3.78Å; Y616-F646 HydrophobicContact CD2-CE1 3.78Å; Y616-F646 HydrophobicContact CE2-CD1 4.18Å; Y616-F646 HydrophobicContact CE2-CE1 4.04Å; Y616-I650 HydrophobicContact CD2-CD1 3.97Å; Y616-I650 HydrophobicContact CE1-CD1 4.12Å; Y616-I650 HydrophobicContact CE2-CD1 3.31Å; Y616-I650 WeakPolarHBondContact OH-CD1 3.41Å; Y616-T666 WeakPolarHBondContact O-CB 3.45Å; Y616-T666 PolarHBondContact O-OG1 2.99Å
617K97.5Very high97.1Very high54 Ų5425 Ų2524%0.23513%0.125CC..EExtended strand (participates in β ladder)trans-69-45.3167.4-177.8175.3179.2173.90110.8L563 Y565 T569 V593 T666L563-K617 PolarHBondContact O-N 3.42Å; Y565-K617 HydrophobicContact CD1-CB 4.15Å; Y565-K617 HydrophobicContact CD2-CB 4.18Å; Y565-K617 HydrophobicContact CE1-CB 3.96Å; Y565-K617 HydrophobicContact CE1-CD 4.18Å; Y565-K617 HydrophobicContact CE1-CG 3.95Å; Y565-K617 HydrophobicContact CE2-CB 3.98Å; Y565-K617 HydrophobicContact CG-CB 4.25Å; T569-K617 HydrophobicContact CG2-CD 4.31Å; V593-K617 HydrophobicContact CB-CG 4.43Å; V593-K617 HydrophobicContact CG1-CG 4.27Å; K617-T666 PolarHBondContact O-N 2.9Å
618V98.3Very high97.1Very high0 Ų027.4 Ų27.40%014%0.136CC..EExtended strand (participates in β ladder)trans-143.8130.7171.7177.30000107.5L563 L573 L591 V593 I620 W664 V665L563-V618 WeakPolarHBondContact CA-O 3.35Å; L563-V618 WeakPolarHBondContact CB-O 3.28Å; L563-V618 PolarHBondContact N-O 2.92Å; L563-V618 PolarHBondContact O-N 3.22Å; L573-V618 HydrophobicContact CD1-CB 4.29Å; L573-V618 HydrophobicContact CD1-CG2 3.83Å; L591-V618 HydrophobicContact CD1-CG1 4.42Å; V593-V618 HydrophobicContact CG2-CG2 3.58Å; V618-I620 HydrophobicContact CG1-CD1 3.65Å; V618-I620 HydrophobicContact CG1-CG1 4.35Å; V618-W664 WeakPolarHBondContact CA-O 3.34Å; V618-V665 HydrophobicContact CG2-CG1 4.49Å; V618-V665 HydrophobicContact CG2-CG2 4.4Å
619A98.6Very high97.1Very high1 Ų129.1 Ų29.11%0.00815%0.147CC..EExtended strand (participates in β ladder)trans-120135.6164.900000109.2Y616 F646 I650 W664Y616-A619 HydrophobicContact CD2-CB 4.43Å; Y616-A619 HydrophobicContact CG-CB 4.19Å; A619-F646 HydrophobicContact CB-CE1 4.07Å; A619-F646 HydrophobicContact CB-CZ 4Å; A619-I650 HydrophobicContact CB-CD1 3.82Å; A619-W664 PolarHBondContact N-O 3.17Å; A619-W664 PolarHBondContact O-N 2.88Å
620I98.8Very high97.3Very high0 Ų024.1 Ų24.10%013%0.125CC..EExtended strand (participates in β ladder)trans-107.1123.5175.3-51.3-56.4000108.1F525 A561 I575 L591 V618 I656 L661 V662 A663F525-I620 HydrophobicContact CB-CG1 4.45Å; F525-I620 HydrophobicContact CB-CG2 4.47Å; F525-I620 HydrophobicContact CD1-CG1 3.78Å; F525-I620 HydrophobicContact CD2-CD1 4.11Å; F525-I620 HydrophobicContact CD2-CG1 3.79Å; F525-I620 HydrophobicContact CE1-CG1 3.84Å; F525-I620 HydrophobicContact CE2-CD1 3.97Å; F525-I620 HydrophobicContact CE2-CG1 3.86Å; F525-I620 HydrophobicContact CG-CG1 3.76Å; F525-I620 HydrophobicContact CZ-CD1 4.29Å; F525-I620 HydrophobicContact CZ-CG1 3.89Å; A561-I620 HydrophobicContact CB-CB 3.75Å; A561-I620 HydrophobicContact CB-CG1 3.96Å; A561-I620 PolarHBondContact O-N 2.89Å; I575-I620 HydrophobicContact CD1-CD1 4.18Å; I575-I620 HydrophobicContact CD1-CG2 4.28Å; L591-I620 HydrophobicContact CD1-CD1 4.29Å; V618-I620 HydrophobicContact CG1-CD1 3.65Å; V618-I620 HydrophobicContact CG1-CG1 4.35Å; I620-I656 HydrophobicContact CB-CD1 4.36Å; I620-I656 HydrophobicContact CG2-CD1 4.15Å; I620-L661 HydrophobicContact CG2-CB 4.14Å; I620-L661 HydrophobicContact CG2-CD1 4.15Å; I620-L661 HydrophobicContact CG2-CD2 4.31Å; I620-L661 HydrophobicContact CG2-CG 4.42Å; I620-V662 WeakPolarHBondContact CA-O 3.44Å; I620-A663 HydrophobicContact CD1-CB 3.49Å; I620-A663 VanDerWaalsContact CD1-CB 3.49Å
621T98.8Very high97.3Very high1 Ų124.2 Ų24.21%0.00613%0.126CC..EExtended strand (participates in β ladder)trans-121.5159.3175.472.60000110.2E558 Y649 I650 V662 W664E558-T621 VanDerWaalsContact OE1-CA 3.27Å; E558-T621 WeakPolarHBondContact OE1-CA 3.21Å; E558-T621 WeakPolarHBondContact OE1-CB 3.44Å; T621-Y649 WeakPolarHBondContact CG2-O 3.42Å; T621-I650 HydrophobicContact CG2-CG1 4.25Å; T621-V662 PolarHBondContact N-O 3.04Å; T621-V662 PolarHBondContact O-N 3.04Å; T621-W664 PolarHBondContact OG1-NE1 3.19Å
622K98.7Very high97.3Very high57 Ų5724.2 Ų24.225%0.24813%0.127CC..EExtended strand (participates in β ladder)trans-73.2135.5167.3179.1177.4166.1-163.70109.7E558 K624 E654 Q659 D660E558-K622 PolarHBondContact OE1-N 2.91Å; K622-K624 WeakPolarHBondContact O-CE 3.17Å; K622-K624 PolarHBondContact O-N 3.49Å; K622-E654 HydrophobicContact CD-CB 4.44Å; K622-E654 WeakPolarHBondContact CD-OE1 3.26Å; K622-E654 IonicContact NZ-OE1 3.62Å; K622-E654 PolarHBondContact NZ-OE1 2.91Å; K622-Q659 HydrophobicContact CD-CG 4.35Å; K622-Q659 HydrophobicContact CG-CB 4.29Å; K622-D660 CarbonylContact C-O 3.48Å; K622-D660 WeakPolarHBondContact CA-O 3.42Å
623H98.5Very high97.3Very high31 Ų3124.4 Ų24.414%0.14413%0.128CC..  trans-61.2127.6177.5174.3-80.6000111.2D515 D625 D660 V662D515-H623 IonicContact OD2-CD2 3.31Å; H623-D625 IonicContact CE1-OD1 2.74Å; H623-D660 HydrophobicContact CB-CB 3.83Å; H623-D660 VanDerWaalsContact CB-CG 3.4Å; H623-D660 WeakPolarHBondContact CB-OD1 3.45Å; H623-D660 IonicContact CG-OD2 3.48Å; H623-D660 PolarHBondContact N-O 3.45Å; H623-D660 IonicContact ND1-OD2 2.79Å; H623-V662 HydrophobicContact CB-CG2 3.85Å
624K97.5Very high97.2Very high36 Ų3624.4 Ų24.416%0.15713%0.128CC..  trans-133.7130.1172.4-72.5168.9-1011750108.9K622 S626 E627 D652 E654K622-K624 WeakPolarHBondContact O-CE 3.17Å; K622-K624 PolarHBondContact O-N 3.49Å; K624-S626 PolarHBondContact O-N 3.36Å; K624-E627 HydrophobicContact CB-CB 4.12Å; K624-E627 HydrophobicContact CB-CG 3.92Å; K624-E627 HydrophobicContact CD-CG 4.34Å; K624-E627 WeakPolarHBondContact CD-OE1 3.47Å; K624-E627 WeakPolarHBondContact CE-OE1 3.46Å; K624-E627 WeakPolarHBondContact CE-OE2 3.34Å; K624-E627 VanDerWaalsContact NZ-CD 3.33Å; K624-E627 IonicContact NZ-OE1 3.46Å; K624-E627 PolarHBondContact NZ-OE1 3.5Å; K624-E627 IonicContact NZ-OE2 3.31Å; K624-E627 PolarHBondContact NZ-OE2 3.02Å; K624-E627 PolarHBondContact O-N 2.84Å; K624-D652 IonicContact NZ-OD1 3.94Å; K624-D652 IonicContact NZ-OD2 3.9Å; K624-D652 PolarHBondContact NZ-OD2 3.25Å; K624-E654 WeakPolarHBondContact CD-OE2 3.2Å; K624-E654 WeakPolarHBondContact CE-OE2 3.45Å; K624-E654 IonicContact NZ-OE2 4Å; K624-E654 PolarHBondContact NZ-OE2 3.02Å
625D95.4Very high97.2Very high59 Ų5924.3 Ų24.332%0.31613%0.127SC..THydrogen-bonded Turntrans-62.4-14.9176.3-74.9-62.2000112.8M98 K99 H623 Q628M98-D625 WeakPolarHBondContact CA-OD1 3.47Å; K99-D625 PolarHBondContact N-OD1 2.88Å; H623-D625 IonicContact CE1-OD1 2.74Å; D625-Q628 WeakPolarHBondContact O-CG 3.48Å; D625-Q628 PolarHBondContact O-NE2 3.42Å; D625-Q628 VanDerWaalsContact O-NE2 3.14Å
626S94.3Very high97.2Very high96 Ų9623.5 Ų23.567%0.67112%0.124SC*.THydrogen-bonded Turntrans-84.1-13.5172.2510000114.4K624K624-S626 PolarHBondContact O-N 3.36Å
627E96.6Very high97.1Very high22 Ų2223.1 Ų23.110%0.10312%0.123CC..  trans-112.554.5-175.5-61.5-176.817800110.1K624 Y649K624-E627 HydrophobicContact CB-CB 4.12Å; K624-E627 HydrophobicContact CB-CG 3.92Å; K624-E627 HydrophobicContact CD-CG 4.34Å; K624-E627 WeakPolarHBondContact CD-OE1 3.47Å; K624-E627 WeakPolarHBondContact CE-OE1 3.46Å; K624-E627 WeakPolarHBondContact CE-OE2 3.34Å; K624-E627 VanDerWaalsContact NZ-CD 3.33Å; K624-E627 IonicContact NZ-OE1 3.46Å; K624-E627 PolarHBondContact NZ-OE1 3.5Å; K624-E627 IonicContact NZ-OE2 3.31Å; K624-E627 PolarHBondContact NZ-OE2 3.02Å; K624-E627 PolarHBondContact O-N 2.84Å; E627-Y649 HydrophobicContact CB-CD1 4.35Å; E627-Y649 HydrophobicContact CB-CD2 4.17Å; E627-Y649 HydrophobicContact CB-CE1 4.03Å; E627-Y649 HydrophobicContact CB-CE2 3.8Å; E627-Y649 HydrophobicContact CB-CG 4.43Å; E627-Y649 VanDerWaalsContact CD-CD1 3.47Å; E627-Y649 HydrophobicContact CG-CD1 3.75Å; E627-Y649 HydrophobicContact CG-CD2 4.42Å; E627-Y649 HydrophobicContact CG-CE1 3.57Å; E627-Y649 HydrophobicContact CG-CE2 4.25Å; E627-Y649 HydrophobicContact CG-CG 4.2Å
628Q94.2Very high97Very high66 Ų6621.1 Ų21.131%0.30811%0.114SC..  trans-75.3-30.6-171.1-59.5-167.5-21.900113K513 D625K513-Q628 PolarHBondContact NZ-O 3.01Å; D625-Q628 WeakPolarHBondContact O-CG 3.48Å; D625-Q628 PolarHBondContact O-NE2 3.42Å; D625-Q628 VanDerWaalsContact O-NE2 3.14Å
629T97.4Very high96.8Very high44 Ų4421.1 Ų21.127%0.2711%0.114SC..  trans-134.4151.1-173.159.50000112.4S631 Y649T629-S631 WeakPolarHBondContact CB-O 3.34Å; T629-S631 PolarHBondContact OG1-O 3.23Å; T629-Y649 WeakPolarHBondContact O-CE2 3.27Å; T629-Y649 PolarHBondContact O-OH 3.5Å
630S97.9Very high96.7Very high1 Ų122.5 Ų22.51%0.00712%0.119CC..SBendtrans-90.2-8.3175.260.40000114Q352 N511Q352-S630 VanDerWaalsContact CB-OG 3.24Å; Q352-S630 WeakPolarHBondContact CB-OG 3.4Å; N511-S630 WeakPolarHBondContact OD1-CB 3.09Å; N511-S630 PolarHBondContact OD1-OG 3.38Å
631S97.7Very high96.5Very high3 Ų325.1 Ų25.12%0.02114%0.136CC..SBendtrans-138.2-173.8175.4-167.60000110E353 S373 T629 S635E353-S631 VanDerWaalsContact OE2-CB 3.27Å; E353-S631 WeakPolarHBondContact OE2-CB 3.37Å; E353-S631 PolarHBondContact OE2-OG 3.01Å; S373-S631 PolarHBondContact OG-OG 2.84Å; T629-S631 WeakPolarHBondContact CB-O 3.34Å; T629-S631 PolarHBondContact OG1-O 3.23Å; S631-S635 PolarHBondContact OG-OG 2.84Å
632S96.7Very high96.3Very high4 Ų425.6 Ų25.63%0.02814%0.139CC..  trans-149.2165.3-17977.50000112.7S374 Y634 S635S374-S632 PolarHBondContact OG-O 2.69Å; S632-Y634 PolarHBondContact O-N 3.37Å; S632-Y634 VanDerWaalsContact O-N 3.07Å; S632-Y634 PolarHBondContact OG-N 3.41Å; S632-Y634 VanDerWaalsContact OG-N 3.16Å; S632-S635 PolarHBondContact N-OG 3.36Å; S632-S635 PolarHBondContact O-N 3.48Å; S632-S635 PolarHBondContact OG-N 3.22Å; S632-S635 VanDerWaalsContact OG-N 3.16Å; S632-S635 PolarHBondContact OG-OG 3.12Å
633L96.9Very high96.2Very high4 Ų423.7 Ų23.72%0.02113%0.134CC..THydrogen-bonded Turntrans-57.3-20.6170.3178.158.8000113F90 L91 V120 L330 S374F90-L633 HydrophobicContact CD1-CD2 4.07Å; F90-L633 HydrophobicContact CE1-CD1 3.98Å; F90-L633 HydrophobicContact CE1-CD2 3.93Å; L91-L633 HydrophobicContact CD2-CD2 4.3Å; V120-L633 HydrophobicContact CG1-CD2 4.19Å; V120-L633 HydrophobicContact CG2-CD2 4.35Å; L330-L633 HydrophobicContact CD1-CB 3.78Å; L330-L633 HydrophobicContact CD1-CD1 3.59Å; L330-L633 HydrophobicContact CD1-CG 4.19Å; L330-L633 HydrophobicContact CD2-CB 4.37Å; S374-L633 WeakPolarHBondContact CB-O 3.31Å; S374-L633 PolarHBondContact OG-O 2.83Å
634Y97Very high96.1Very high1 Ų122.8 Ų22.80%0.00413%0.13CC..THydrogen-bonded Turntrans-104.5-12.3-167.7-47.1-59.1000113.2V120 I129 E131 Y151 L155 S632 Q636 N638 A643V120-Y634 WeakPolarHBondContact CG1-OH 3.26Å; I129-Y634 HydrophobicContact CD1-CD1 3.9Å; I129-Y634 HydrophobicContact CD1-CE1 3.92Å; I129-Y634 HydrophobicContact CG2-CE1 3.8Å; E131-Y634 VanDerWaalsContact CD-OH 3.31Å; E131-Y634 WeakPolarHBondContact CG-OH 3.17Å; E131-Y634 WeakPolarHBondContact OE1-CE2 3.38Å; E131-Y634 PolarHBondContact OE1-OH 2.9Å; Y151-Y634 HydrophobicContact CE2-CE2 4.02Å; Y151-Y634 AromaticContact CZ-CE2 3.86Å; L155-Y634 HydrophobicContact CD1-CD1 4.43Å; L155-Y634 HydrophobicContact CD1-CD2 3.69Å; L155-Y634 HydrophobicContact CD1-CE1 4.13Å; L155-Y634 HydrophobicContact CD1-CE2 3.33Å; L155-Y634 HydrophobicContact CD1-CG 4.23Å; L155-Y634 HydrophobicContact CD2-CD2 4.19Å; S632-Y634 PolarHBondContact O-N 3.37Å; S632-Y634 VanDerWaalsContact O-N 3.07Å; S632-Y634 PolarHBondContact OG-N 3.41Å; S632-Y634 VanDerWaalsContact OG-N 3.16Å; Y634-Q636 PolarHBondContact O-N 2.71Å; Y634-N638 PolarHBondContact O-N 3.04Å; Y634-A643 HydrophobicContact CD2-CB 3.92Å
635S96.2Very high96.1Very high0 Ų021.8 Ų21.80%013%0.127CC..THydrogen-bonded Turntrans-62-43.4-170.5-60.70000112.3S374 S631 S632 N637 N638 M639S374-S635 PolarHBondContact OG-N 2.88Å; S631-S635 PolarHBondContact OG-OG 2.84Å; S632-S635 PolarHBondContact N-OG 3.36Å; S632-S635 PolarHBondContact O-N 3.48Å; S632-S635 PolarHBondContact OG-N 3.22Å; S632-S635 VanDerWaalsContact OG-N 3.16Å; S632-S635 PolarHBondContact OG-OG 3.12Å; S635-N637 PolarHBondContact O-N 3.1Å; S635-N638 CarbonylContact O-C 3.46Å; S635-N638 PolarHBondContact O-N 2.96Å; S635-M639 WeakPolarHBondContact O-CA 3.47Å; S635-M639 WeakPolarHBondContact O-CG 3.2Å; S635-M639 PolarHBondContact O-N 2.98Å; S635-M639 VanDerWaalsContact O-N 3.12Å
636Q96.8Very high96.2Very high1 Ų119.1 Ų19.11%0.00511%0.112CC..THydrogen-bonded Turntrans-59.2-42.9-176.317566.684.500114.5M204 K369 F370 L371 S374 Y634M204-Q636 HydrophobicContact CB-CG 4.21Å; M204-Q636 VanDerWaalsContact CB-NE2 3.26Å; M204-Q636 HydrophobicContact CG-CG 4.45Å; M204-Q636 VanDerWaalsContact SD-CD 3.52Å; M204-Q636 HydrophobicContact SD-CG 3.42Å; M204-Q636 WeakPolarHBondContact SD-CG 3.43Å; K369-Q636 PolarHBondContact O-NE2 3.31Å; K369-Q636 PolarHBondContact O-OE1 2.85Å; F370-Q636 VanDerWaalsContact CA-OE1 3.26Å; L371-Q636 HydrophobicContact CB-CB 4.3Å; S374-Q636 WeakPolarHBondContact OG-CB 3.34Å; S374-Q636 PolarHBondContact OG-N 3.35Å; Y634-Q636 PolarHBondContact O-N 2.71Å
637N95.7Very high96.3Very high5 Ų514.9 Ų14.93%0.0278%0.082CC..THydrogen-bonded Turntrans-97.5-0.1-174.1-60.2-62000112.5R160 T161 R206 S635R160-N637 PolarHBondContact O-ND2 3.11Å; R160-N637 VanDerWaalsContact O-ND2 3.14Å; T161-N637 WeakPolarHBondContact CA-ND2 3.49Å; R206-N637 VanDerWaalsContact CD-OD1 3.26Å; R206-N637 WeakPolarHBondContact CD-OD1 3.48Å; R206-N637 PolarHBondContact NE-OD1 3.32Å; S635-N637 PolarHBondContact O-N 3.1Å
638N94.2Very high96.3Very high11 Ų1119.6 Ų19.66%0.05910%0.103CC..  trans-141.149.6174.2-160.430.1000112.2A159 S210 Y634 S635 W640 T641A159-N638 HydrophobicContact CB-CB 3.69Å; S210-N638 PolarHBondContact OG-OD1 2.96Å; Y634-N638 PolarHBondContact O-N 3.04Å; S635-N638 CarbonylContact O-C 3.46Å; S635-N638 PolarHBondContact O-N 2.96Å; N638-W640 PolarHBondContact O-N 3.27Å; N638-W640 VanDerWaalsContact O-N 3.16Å; N638-T641 PolarHBondContact ND2-O 3.5Å; N638-T641 CarbonylContact O-C 3.58Å; N638-T641 PolarHBondContact O-N 3.16Å; N638-T641 VanDerWaalsContact O-N 3.11Å
639M95.3Very high96.5Very high0 Ų017.5 Ų17.50%09%0.092CC..THydrogen-bonded Turntrans-59.1-30.7-172.2-71-178.2158.200114.4P205 K369 L371 E607 S610 M611 S635 T641 P642P205-M639 HydrophobicContact CB-CG 4.28Å; P205-M639 HydrophobicContact CB-SD 3.64Å; P205-M639 HydrophobicContact CG-SD 3.64Å; K369-M639 HydrophobicContact CB-CE 3.92Å; K369-M639 HydrophobicContact CB-SD 4.41Å; K369-M639 WeakPolarHBondContact O-CE 3.41Å; L371-M639 HydrophobicContact CD1-CE 3.62Å; L371-M639 HydrophobicContact CD1-CG 4.49Å; L371-M639 HydrophobicContact CG-CE 3.72Å; E607-M639 HydrophobicContact CB-CB 3.8Å; E607-M639 HydrophobicContact CB-SD 4.3Å; S610-M639 WeakPolarHBondContact CB-O 3.44Å; S610-M639 WeakPolarHBondContact OG-CB 3.29Å; S610-M639 WeakPolarHBondContact OG-CG 3.4Å; M611-M639 HydrophobicContact CE-CE 4.09Å; M611-M639 HydrophobicContact CE-SD 4.33Å; S635-M639 WeakPolarHBondContact O-CA 3.47Å; S635-M639 WeakPolarHBondContact O-CG 3.2Å; S635-M639 PolarHBondContact O-N 2.98Å; S635-M639 VanDerWaalsContact O-N 3.12Å; M639-T641 VanDerWaalsContact C-N 3.32Å; M639-P642 WeakPolarHBondContact O-CD 3.43Å
640W95.4Very high96.5Very high30 Ų3015.7 Ų15.711%0.1148%0.081CC..THydrogen-bonded Turntrans-79-15.2-177.8-52.3-79.5000113.7P205 G207 V208 K209 N638P205-W640 HydrophobicContact CB-CH2 3.96Å; P205-W640 HydrophobicContact CB-CZ2 4.49Å; P205-W640 HydrophobicContact CG-CH2 4.06Å; P205-W640 HydrophobicContact CG-CZ2 4.14Å; G207-W640 VanDerWaalsContact O-CH2 3.23Å; G207-W640 WeakPolarHBondContact O-CH2 3.41Å; G207-W640 WeakPolarHBondContact O-CZ2 3.44Å; V208-W640 PolarHBondContact O-NE1 2.95Å; K209-W640 VanDerWaalsContact C-CD2 3.46Å; K209-W640 VanDerWaalsContact C-CZ3 3.42Å; K209-W640 VanDerWaalsContact CA-CD2 3.41Å; K209-W640 VanDerWaalsContact O-CE3 3.3Å; K209-W640 WeakPolarHBondContact O-CZ3 3.43Å; N638-W640 PolarHBondContact O-N 3.27Å; N638-W640 VanDerWaalsContact O-N 3.16Å
641T94.8Very high96.5Very high56 Ų5620.7 Ų20.734%0.34410%0.104SC..SBendtrans-14466176.5-44.40000108S210 N638 M639S210-T641 WeakPolarHBondContact CB-OG1 3.48Å; S210-T641 PolarHBondContact OG-OG1 2.92Å; S210-T641 VanDerWaalsContact OG-OG1 3.1Å; N638-T641 PolarHBondContact ND2-O 3.5Å; N638-T641 CarbonylContact O-C 3.58Å; N638-T641 PolarHBondContact O-N 3.16Å; N638-T641 VanDerWaalsContact O-N 3.11Å; M639-T641 VanDerWaalsContact C-N 3.32Å
642P95.5Very high96.3Very high11 Ų1124.3 Ų24.37%0.07112%0.123CC..  trans-71.9142.6-170.632.8-36.2000110.2K609 M639 V644 D645K609-P642 HydrophobicContact CB-CG 4.04Å; M639-P642 WeakPolarHBondContact O-CD 3.43Å; P642-V644 WeakPolarHBondContact CB-O 3.32Å; P642-V644 PolarHBondContact O-N 3.44Å; P642-D645 HydrophobicContact CG-CB 4.28Å
643A95.8Very high96.4Very high17 Ų1726.8 Ų26.814%0.1414%0.136CC..SBendtrans-64.2-26.6177.300000112.4Y151 L155 Y634Y151-A643 HydrophobicContact CD1-CB 3.71Å; Y151-A643 WeakPolarHBondContact CD1-O 3.33Å; Y151-A643 HydrophobicContact CE1-CB 3.95Å; Y151-A643 HydrophobicContact CG-CB 4.27Å; L155-A643 HydrophobicContact CD2-CB 3.8Å; Y634-A643 HydrophobicContact CD2-CB 3.92Å
644V97Very high96.5Very high12 Ų1229 Ų297%0.07315%0.147CC..  trans-123.9121.4172.4173.40000107.9Y151 P642Y151-V644 HydrophobicContact CE1-CG2 4.26Å; P642-V644 WeakPolarHBondContact CB-O 3.32Å; P642-V644 PolarHBondContact O-N 3.44Å
645D96.6Very high96.5Very high15 Ų1531.7 Ų31.78%0.0817%0.165CC..  trans-118.6106.6174.3-177.1-3.6000108S612 P642 S647 K648S612-D645 PolarHBondContact OG-OD1 2.74Å; P642-D645 HydrophobicContact CG-CB 4.28Å; D645-S647 PolarHBondContact O-N 3.3Å; D645-S647 PolarHBondContact OD1-N 2.83Å; D645-S647 PolarHBondContact OD1-OG 3.3Å; D645-S647 VanDerWaalsContact OD1-OG 3.1Å; D645-K648 HydrophobicContact CB-CD 4.06Å; D645-K648 HydrophobicContact CB-CG 4.17Å; D645-K648 WeakPolarHBondContact O-CB 3.3Å; D645-K648 PolarHBondContact O-N 3Å
646F98.3Very high96.7Very high2 Ų231.7 Ų31.71%0.00917%0.165CC..THydrogen-bonded Turntrans-66.1-24.8-173.1-179-97.6000112.8S612 W613 Y616 A619 K648 Y649 I650 W664S612-F646 PolarHBondContact OG-N 3.38Å; W613-F646 VanDerWaalsContact CA-CD1 3.42Å; W613-F646 HydrophobicContact CB-CB 4.05Å; W613-F646 HydrophobicContact CB-CD1 3.61Å; W613-F646 HydrophobicContact CB-CD2 4.3Å; W613-F646 HydrophobicContact CB-CE1 4.13Å; W613-F646 HydrophobicContact CB-CG 3.71Å; Y616-F646 HydrophobicContact CD2-CD1 4.16Å; Y616-F646 AromaticContact CD2-CE1 3.78Å; Y616-F646 HydrophobicContact CD2-CE1 3.78Å; Y616-F646 HydrophobicContact CE2-CD1 4.18Å; Y616-F646 HydrophobicContact CE2-CE1 4.04Å; A619-F646 HydrophobicContact CB-CE1 4.07Å; A619-F646 HydrophobicContact CB-CZ 4Å; F646-K648 PolarHBondContact O-N 3.27Å; F646-Y649 AromaticContact CD2-CD2 3.48Å; F646-Y649 HydrophobicContact CD2-CD2 3.48Å; F646-Y649 VanDerWaalsContact CD2-CD2 3.48Å; F646-Y649 AromaticContact CD2-CE2 3.91Å; F646-Y649 HydrophobicContact CD2-CE2 3.91Å; F646-Y649 HydrophobicContact CD2-CG 4.29Å; F646-Y649 AromaticContact CE2-CD2 3.69Å; F646-Y649 HydrophobicContact CE2-CD2 3.69Å; F646-Y649 HydrophobicContact CE2-CE2 4.36Å; F646-Y649 HydrophobicContact CG-CD2 4.43Å; F646-Y649 WeakPolarHBondContact O-CB 3.05Å; F646-Y649 PolarHBondContact O-N 3.11Å; F646-Y649 VanDerWaalsContact O-N 3.09Å; F646-I650 HydrophobicContact CD1-CD1 4.35Å; F646-I650 HydrophobicContact CE1-CD1 3.73Å; F646-I650 HydrophobicContact CZ-CD1 4.36Å; F646-W664 HydrophobicContact CE2-CB 3.94Å; F646-W664 AromaticContact CE2-CD1 3.75Å; F646-W664 AromaticContact CE2-CD2 3.51Å; F646-W664 HydrophobicContact CE2-CD2 3.51Å; F646-W664 AromaticContact CE2-CE2 3.83Å; F646-W664 HydrophobicContact CE2-CE3 4.02Å; F646-W664 AromaticContact CE2-CG 3.46Å; F646-W664 HydrophobicContact CE2-CG 3.46Å; F646-W664 VanDerWaalsContact CE2-CG 3.46Å; F646-W664 AromaticContact CE2-NE1 3.94Å; F646-W664 HydrophobicContact CZ-CB 3.61Å; F646-W664 AromaticContact CZ-CD1 3.7Å; F646-W664 HydrophobicContact CZ-CD2 4.1Å; F646-W664 AromaticContact CZ-CG 3.51Å; F646-W664 HydrophobicContact CZ-CG 3.51Å
647S96.9Very high96.7Very high7 Ų734.3 Ų34.35%0.04918%0.177CC..THydrogen-bonded Turntrans-61.3-31.1178.676.40000111.7S612 D645 Y649 I650 E651S612-S647 PolarHBondContact OG-N 3.14Å; D645-S647 PolarHBondContact O-N 3.3Å; D645-S647 PolarHBondContact OD1-N 2.83Å; D645-S647 PolarHBondContact OD1-OG 3.3Å; D645-S647 VanDerWaalsContact OD1-OG 3.1Å; S647-Y649 PolarHBondContact O-N 3.16Å; S647-I650 PolarHBondContact O-N 3.26Å; S647-E651 VanDerWaalsContact CB-OE1 3.32Å; S647-E651 WeakPolarHBondContact CB-OE1 3.35Å; S647-E651 WeakPolarHBondContact O-CG 3.42Å; S647-E651 PolarHBondContact O-N 2.87Å; S647-E651 PolarHBondContact OG-OE1 2.91Å
648K96.8Very high96.9Very high122 Ų12236.8 Ų36.853%0.5319%0.191SC..Hα-helixtrans-65.6-20.9179-63.6-177.6-176.8169.20113.6D645 F646 I650D645-K648 HydrophobicContact CB-CD 4.06Å; D645-K648 HydrophobicContact CB-CG 4.17Å; D645-K648 WeakPolarHBondContact O-CB 3.3Å; D645-K648 PolarHBondContact O-N 3Å; F646-K648 PolarHBondContact O-N 3.27Å; K648-I650 PolarHBondContact O-N 3.3Å
649Y97.9Very high97.1Very high22 Ų2239.4 Ų39.49%0.08620%0.203CC..Hα-helixtrans-75.8-9.7176.3-58.3-4.4000112.2T621 E627 T629 F646 S647 W664T621-Y649 WeakPolarHBondContact CG2-O 3.42Å; E627-Y649 HydrophobicContact CB-CD1 4.35Å; E627-Y649 HydrophobicContact CB-CD2 4.17Å; E627-Y649 HydrophobicContact CB-CE1 4.03Å; E627-Y649 HydrophobicContact CB-CE2 3.8Å; E627-Y649 HydrophobicContact CB-CG 4.43Å; E627-Y649 VanDerWaalsContact CD-CD1 3.47Å; E627-Y649 HydrophobicContact CG-CD1 3.75Å; E627-Y649 HydrophobicContact CG-CD2 4.42Å; E627-Y649 HydrophobicContact CG-CE1 3.57Å; E627-Y649 HydrophobicContact CG-CE2 4.25Å; E627-Y649 HydrophobicContact CG-CG 4.2Å; T629-Y649 WeakPolarHBondContact O-CE2 3.27Å; T629-Y649 PolarHBondContact O-OH 3.5Å; F646-Y649 AromaticContact CD2-CD2 3.48Å; F646-Y649 HydrophobicContact CD2-CD2 3.48Å; F646-Y649 VanDerWaalsContact CD2-CD2 3.48Å; F646-Y649 AromaticContact CD2-CE2 3.91Å; F646-Y649 HydrophobicContact CD2-CE2 3.91Å; F646-Y649 HydrophobicContact CD2-CG 4.29Å; F646-Y649 AromaticContact CE2-CD2 3.69Å; F646-Y649 HydrophobicContact CE2-CD2 3.69Å; F646-Y649 HydrophobicContact CE2-CE2 4.36Å; F646-Y649 HydrophobicContact CG-CD2 4.43Å; F646-Y649 WeakPolarHBondContact O-CB 3.05Å; F646-Y649 PolarHBondContact O-N 3.11Å; F646-Y649 VanDerWaalsContact O-N 3.09Å; S647-Y649 PolarHBondContact O-N 3.16Å; Y649-W664 HydrophobicContact CD2-CZ2 4.28Å; Y649-W664 HydrophobicContact CE2-CH2 4.4Å; Y649-W664 HydrophobicContact CE2-CZ2 4.25Å
650I98.1Very high97.2Very high6 Ų640.8 Ų40.83%0.03121%0.21CC..Hα-helixtrans-116.7-28.1-177.8-60.8166.9000110.3K559 A562 Y616 A619 T621 F646 S647 K648 D652 D653K559-I650 WeakPolarHBondContact CE-O 3.49Å; K559-I650 HydrophobicContact CG-CG2 3.94Å; K559-I650 WeakPolarHBondContact CG-O 3.37Å; A562-I650 HydrophobicContact CB-CD1 4.04Å; A562-I650 HydrophobicContact CB-CG2 3.8Å; Y616-I650 HydrophobicContact CD2-CD1 3.97Å; Y616-I650 HydrophobicContact CE1-CD1 4.12Å; Y616-I650 HydrophobicContact CE2-CD1 3.31Å; Y616-I650 WeakPolarHBondContact OH-CD1 3.41Å; A619-I650 HydrophobicContact CB-CD1 3.82Å; T621-I650 HydrophobicContact CG2-CG1 4.25Å; F646-I650 HydrophobicContact CD1-CD1 4.35Å; F646-I650 HydrophobicContact CE1-CD1 3.73Å; F646-I650 HydrophobicContact CZ-CD1 4.36Å; S647-I650 PolarHBondContact O-N 3.26Å; K648-I650 PolarHBondContact O-N 3.3Å; I650-D652 VanDerWaalsContact C-N 3.31Å; I650-D652 PolarHBondContact O-N 3.1Å; I650-D653 PolarHBondContact O-N 3.39Å; I650-D653 VanDerWaalsContact O-N 3.14Å
651E97.1Very high97.4Very high106 Ų10639.3 Ų39.350%0.49520%0.204SC..Hα-helixtrans-65.2-31.2-175.9-79.7167.3-157.600113.9K559 S647 D653K559-E651 WeakPolarHBondContact CE-O 3.35Å; K559-E651 PolarHBondContact NZ-O 3.15Å; S647-E651 VanDerWaalsContact CB-OE1 3.32Å; S647-E651 WeakPolarHBondContact CB-OE1 3.35Å; S647-E651 WeakPolarHBondContact O-CG 3.42Å; S647-E651 PolarHBondContact O-N 2.87Å; S647-E651 PolarHBondContact OG-OE1 2.91Å; E651-D653 PolarHBondContact O-N 3.05Å
652D94.1Very high97.6Very high78 Ų7836.8 Ų36.842%0.41719%0.189SC..THydrogen-bonded Turntrans-70.3-17.2174.856.8-19000113.3K624 I650 E654K624-D652 IonicContact NZ-OD1 3.94Å; K624-D652 IonicContact NZ-OD2 3.9Å; K624-D652 PolarHBondContact NZ-OD2 3.25Å; I650-D652 VanDerWaalsContact C-N 3.31Å; I650-D652 PolarHBondContact O-N 3.1Å; D652-E654 VanDerWaalsContact C-N 3.29Å; D652-E654 PolarHBondContact O-N 3.09Å
653D98.3Very high97.7Very high57 Ų5736.2 Ų36.231%0.30519%0.185SC..  trans52.444.4168.5-160.826.5000112.8T557 K559 I650 E651T557-D653 WeakPolarHBondContact CB-OD1 3.43Å; T557-D653 PolarHBondContact OG1-OD1 3.24Å; K559-D653 WeakPolarHBondContact CB-OD1 3.48Å; K559-D653 HydrophobicContact CD-CB 3.82Å; K559-D653 HydrophobicContact CG-CB 3.94Å; K559-D653 VanDerWaalsContact CG-OD1 3.3Å; K559-D653 WeakPolarHBondContact CG-OD1 3.43Å; K559-D653 PolarHBondContact N-OD1 2.88Å; K559-D653 IonicContact NZ-OD2 3.2Å; I650-D653 PolarHBondContact O-N 3.39Å; I650-D653 VanDerWaalsContact O-N 3.14Å; E651-D653 PolarHBondContact O-N 3.05Å
654E98.4Very high97.9Very high51 Ų5135.6 Ų35.624%0.23818%0.179CC..  trans-62.2155.4-179.9-67.1-166.477.800110.8T557 E558 K622 K624 D652 I656T557-E654 WeakPolarHBondContact CA-O 3.43Å; E558-E654 HydrophobicContact CG-CB 4.47Å; E558-E654 PolarHBondContact N-O 3.21Å; E558-E654 VanDerWaalsContact N-O 3.15Å; E558-E654 WeakPolarHBondContact OE2-CB 3.26Å; E558-E654 PolarHBondContact OE2-N 3.49Å; K622-E654 HydrophobicContact CD-CB 4.44Å; K622-E654 WeakPolarHBondContact CD-OE1 3.26Å; K622-E654 IonicContact NZ-OE1 3.62Å; K622-E654 PolarHBondContact NZ-OE1 2.91Å; K624-E654 WeakPolarHBondContact CD-OE2 3.2Å; K624-E654 WeakPolarHBondContact CE-OE2 3.45Å; K624-E654 IonicContact NZ-OE2 4Å; K624-E654 PolarHBondContact NZ-OE2 3.02Å; D652-E654 VanDerWaalsContact C-N 3.29Å; D652-E654 PolarHBondContact O-N 3.09Å; E654-I656 PolarHBondContact O-N 3.4Å
655S98.4Very high98Very high57 Ų5735 Ų3540%0.39918%0.176SC..BIsolated β-bridgetrans-68.4135.2169.2-176.20000110K556 E657 Q659K556-S655 WeakPolarHBondContact O-CA 3.44Å; K556-S655 PolarHBondContact O-OG 3.14Å; S655-E657 PolarHBondContact OG-N 2.69Å; S655-Q659 WeakPolarHBondContact O-CG 3.22Å
656I98.6Very high98.1Very high0 Ų034.3 Ų34.30%017%0.172CC..  trans-10917.2174.258165.9000111.9F525 K556 E558 A561 I620 E654 L661F525-I656 HydrophobicContact CB-CD1 3.96Å; K556-I656 WeakPolarHBondContact O-CG1 3.46Å; K556-I656 PolarHBondContact O-N 3.44Å; E558-I656 HydrophobicContact CG-CG2 3.59Å; A561-I656 HydrophobicContact CB-CD1 3.52Å; I620-I656 HydrophobicContact CB-CD1 4.36Å; I620-I656 HydrophobicContact CG2-CD1 4.15Å; E654-I656 PolarHBondContact O-N 3.4Å; I656-L661 HydrophobicContact CB-CD2 3.61Å; I656-L661 HydrophobicContact CG2-CD2 3.93Å
657E98.3Very high98.1Very high55 Ų5534.2 Ų34.226%0.25717%0.172SC..THydrogen-bonded Turntrans-82.9118.3175.8-62.5-165.588.200110.8Q554 K556 S655 Q659Q554-E657 PolarHBondContact NE2-OE1 3.21Å; K556-E657 HydrophobicContact CB-CG 3.84Å; K556-E657 WeakPolarHBondContact CD-OE2 3.49Å; K556-E657 VanDerWaalsContact CG-CD 3.48Å; K556-E657 HydrophobicContact CG-CG 3.85Å; K556-E657 IonicContact NZ-OE1 2.99Å; K556-E657 PolarHBondContact NZ-OE1 3.06Å; K556-E657 IonicContact NZ-OE2 2.87Å; K556-E657 PolarHBondContact NZ-OE2 3.05Å; S655-E657 PolarHBondContact OG-N 2.69Å; E657-Q659 VanDerWaalsContact C-N 3.26Å; E657-Q659 PolarHBondContact O-N 3.15Å; E657-Q659 PolarHBondContact O-NE2 3Å; E657-Q659 VanDerWaalsContact O-NE2 3.07Å
658N98.3Very high98Very high58 Ų5834 Ų3431%0.3117%0.17SC..THydrogen-bonded Turntrans56.240.1179.6-53.7-51000112.7N523 V524 N578N523-N658 CarbonylContact O-C 3.52Å; N523-N658 WeakPolarHBondContact O-CA 3.24Å; N523-N658 PolarHBondContact O-N 3.41Å; V524-N658 WeakPolarHBondContact CG1-OD1 3.38Å; N578-N658 PolarHBondContact ND2-OD1 3.02Å; N578-N658 PolarHBondContact OD1-OD1 3.14Å
659Q98.6Very high98.1Very high66 Ų6628.6 Ų28.631%0.30815%0.146SC..BIsolated β-bridgetrans-112.3168.3178.7-59.6-53.4-54.800110.7V521 N523 K622 S655 E657 L661V521-Q659 CarbonylContact O-C 3.58Å; N523-Q659 PolarHBondContact N-O 3.45Å; N523-Q659 PolarHBondContact O-N 3.22Å; N523-Q659 VanDerWaalsContact O-N 3.13Å; K622-Q659 HydrophobicContact CD-CG 4.35Å; K622-Q659 HydrophobicContact CG-CB 4.29Å; S655-Q659 WeakPolarHBondContact O-CG 3.22Å; E657-Q659 VanDerWaalsContact C-N 3.26Å; E657-Q659 PolarHBondContact O-N 3.15Å; E657-Q659 PolarHBondContact O-NE2 3Å; E657-Q659 VanDerWaalsContact O-NE2 3.07Å; Q659-L661 HydrophobicContact CB-CD2 3.92Å; Q659-L661 WeakPolarHBondContact O-CG 3.23Å; Q659-L661 PolarHBondContact O-N 3.04Å
660D98.8Very high98.1Very high28 Ų2831.3 Ų31.315%0.1516%0.162CC..  trans-69.9113.9165.4-170.2-15.5000109.1K99 V521 K622 H623K99-D660 WeakPolarHBondContact CD-OD2 3.34Å; K99-D660 VanDerWaalsContact CE-OD2 3.26Å; K99-D660 WeakPolarHBondContact CE-OD2 3.24Å; K99-D660 IonicContact NZ-OD1 3.85Å; K99-D660 PolarHBondContact NZ-OD1 3.27Å; K99-D660 IonicContact NZ-OD2 3.92Å; K99-D660 PolarHBondContact NZ-OD2 3.09Å; V521-D660 HydrophobicContact CB-CB 4.12Å; V521-D660 WeakPolarHBondContact O-CA 3.15Å; V521-D660 PolarHBondContact O-N 2.83Å; V521-D660 VanDerWaalsContact O-N 3.12Å; K622-D660 CarbonylContact C-O 3.48Å; K622-D660 WeakPolarHBondContact CA-O 3.42Å; H623-D660 HydrophobicContact CB-CB 3.83Å; H623-D660 VanDerWaalsContact CB-CG 3.4Å; H623-D660 WeakPolarHBondContact CB-OD1 3.45Å; H623-D660 IonicContact CG-OD2 3.48Å; H623-D660 PolarHBondContact N-O 3.45Å; H623-D660 IonicContact ND1-OD2 2.79Å
661L98.8Very high98.1Very high0 Ų031.3 Ų31.30%016%0.162CC..EExtended strand (participates in β ladder)trans-111.9130.7-168.7-58.9-172.3000112L516 N523 F525 I575 I620 I656 Q659L516-L661 PolarHBondContact N-O 3.45Å; N523-L661 HydrophobicContact CB-CD1 4.1Å; N523-L661 HydrophobicContact CB-CG 4.23Å; F525-L661 HydrophobicContact CB-CD1 4.4Å; I575-L661 HydrophobicContact CD1-CB 4.12Å; I575-L661 HydrophobicContact CD1-CD1 3.77Å; I620-L661 HydrophobicContact CG2-CB 4.14Å; I620-L661 HydrophobicContact CG2-CD1 4.15Å; I620-L661 HydrophobicContact CG2-CD2 4.31Å; I620-L661 HydrophobicContact CG2-CG 4.42Å; I656-L661 HydrophobicContact CB-CD2 3.61Å; I656-L661 HydrophobicContact CG2-CD2 3.93Å; Q659-L661 HydrophobicContact CB-CD2 3.92Å; Q659-L661 WeakPolarHBondContact O-CG 3.23Å; Q659-L661 PolarHBondContact O-N 3.04Å
662V98.9Very high98.1Very high2 Ų229.8 Ų29.81%0.01216%0.156CC..EExtended strand (participates in β ladder)trans-109.7125.1171.7-175.30000109K513 D515 I620 T621 H623 W664K513-V662 HydrophobicContact CD-CG1 4.38Å; K513-V662 HydrophobicContact CG-CG1 3.62Å; D515-V662 HydrophobicContact CB-CG2 4.25Å; I620-V662 WeakPolarHBondContact CA-O 3.44Å; T621-V662 PolarHBondContact N-O 3.04Å; T621-V662 PolarHBondContact O-N 3.04Å; H623-V662 HydrophobicContact CB-CG2 3.85Å; V662-W664 HydrophobicContact CG1-CD2 4.21Å; V662-W664 HydrophobicContact CG1-CZ2 3.94Å
663A98.9Very high98.3Very high0 Ų026 Ų260%014%0.137CC..EExtended strand (participates in β ladder)trans-93.9122.1169.300000110V514 L591 I620 V665V514-A663 WeakPolarHBondContact CA-O 3.44Å; V514-A663 HydrophobicContact CB-CB 4.17Å; V514-A663 WeakPolarHBondContact CB-O 3.38Å; V514-A663 PolarHBondContact N-O 2.79Å; V514-A663 PolarHBondContact O-N 3.25Å; L591-A663 HydrophobicContact CD1-CB 3.84Å; L591-A663 HydrophobicContact CD2-CB 4.12Å; I620-A663 HydrophobicContact CD1-CB 3.49Å; I620-A663 VanDerWaalsContact CD1-CB 3.49Å; A663-V665 HydrophobicContact CB-CG2 4.44Å
664W98.9Very high98.3Very high3 Ų327 Ų271%0.01114%0.139CC..EExtended strand (participates in β ladder)trans-99.3114.9172.2-5489.9000108.1Q352 F512 K513 V618 A619 T621 F646 Y649 V662Q352-W664 HydrophobicContact CG-CE3 4.44Å; Q352-W664 HydrophobicContact CG-CZ3 4.11Å; F512-W664 WeakPolarHBondContact O-CA 3.48Å; K513-W664 HydrophobicContact CB-CE3 4.03Å; K513-W664 HydrophobicContact CB-CZ3 3.85Å; K513-W664 HydrophobicContact CD-CH2 3.93Å; K513-W664 HydrophobicContact CD-CZ3 4.05Å; K513-W664 HydrophobicContact CG-CE3 4.22Å; K513-W664 HydrophobicContact CG-CH2 4.09Å; K513-W664 HydrophobicContact CG-CZ3 3.9Å; V618-W664 WeakPolarHBondContact CA-O 3.34Å; A619-W664 PolarHBondContact N-O 3.17Å; A619-W664 PolarHBondContact O-N 2.88Å; T621-W664 PolarHBondContact OG1-NE1 3.19Å; F646-W664 HydrophobicContact CE2-CB 3.94Å; F646-W664 AromaticContact CE2-CD1 3.75Å; F646-W664 AromaticContact CE2-CD2 3.51Å; F646-W664 HydrophobicContact CE2-CD2 3.51Å; F646-W664 AromaticContact CE2-CE2 3.83Å; F646-W664 HydrophobicContact CE2-CE3 4.02Å; F646-W664 AromaticContact CE2-CG 3.46Å; F646-W664 HydrophobicContact CE2-CG 3.46Å; F646-W664 VanDerWaalsContact CE2-CG 3.46Å; F646-W664 AromaticContact CE2-NE1 3.94Å; F646-W664 HydrophobicContact CZ-CB 3.61Å; F646-W664 AromaticContact CZ-CD1 3.7Å; F646-W664 HydrophobicContact CZ-CD2 4.1Å; F646-W664 AromaticContact CZ-CG 3.51Å; F646-W664 HydrophobicContact CZ-CG 3.51Å; Y649-W664 HydrophobicContact CD2-CZ2 4.28Å; Y649-W664 HydrophobicContact CE2-CH2 4.4Å; Y649-W664 HydrophobicContact CE2-CZ2 4.25Å; V662-W664 HydrophobicContact CG1-CD2 4.21Å; V662-W664 HydrophobicContact CG1-CZ2 3.94Å
665V98.7Very high98.3Very high0 Ų027.4 Ų27.40%015%0.151CC..EExtended strand (participates in β ladder)trans-115.2118.7-171.1-176.10000109.9N511 F512 V514 L591 V593 V618 A663 V690N511-V665 WeakPolarHBondContact CA-O 3.49Å; F512-V665 PolarHBondContact N-O 3.46Å; F512-V665 PolarHBondContact O-N 3.28Å; V514-V665 HydrophobicContact CG2-CG2 3.98Å; L591-V665 HydrophobicContact CD2-CG2 4.22Å; V593-V665 HydrophobicContact CB-CG1 4.37Å; V593-V665 HydrophobicContact CG1-CG1 3.94Å; V593-V665 HydrophobicContact CG2-CG1 3.56Å; V618-V665 HydrophobicContact CG2-CG1 4.49Å; V618-V665 HydrophobicContact CG2-CG2 4.4Å; A663-V665 HydrophobicContact CB-CG2 4.44Å; V665-V690 HydrophobicContact CB-CB 4.47Å; V665-V690 HydrophobicContact CB-CG1 4.36Å; V665-V690 HydrophobicContact CG1-CB 3.83Å; V665-V690 HydrophobicContact CG1-CG1 4.21Å; V665-V690 HydrophobicContact CG1-CG2 4.14Å; V665-V690 HydrophobicContact CG2-CG1 4.45Å; V665-V690 HydrophobicContact CG2-CG2 4.3Å
666T98.6Very high98.3Very high1 Ų131.2 Ų31.21%0.00616%0.162CC..EExtended strand (participates in β ladder)trans-98.8134.5173.2-56.50000109.8F509 I510 N511 Y565 W613 Y616 K617F509-T666 HydrophobicContact CB-CG2 4.42Å; F509-T666 HydrophobicContact CD1-CG2 4.1Å; I510-T666 CarbonylContact O-C 3.6Å; I510-T666 VanDerWaalsContact O-CA 3.24Å; I510-T666 WeakPolarHBondContact O-CA 3.34Å; N511-T666 PolarHBondContact ND2-OG1 3.39Å; N511-T666 VanDerWaalsContact ND2-OG1 3.12Å; Y565-T666 HydrophobicContact CE2-CG2 4.17Å; Y565-T666 PolarHBondContact OH-O 2.88Å; W613-T666 HydrophobicContact CE3-CG2 4.03Å; W613-T666 HydrophobicContact CZ3-CG2 3.85Å; W613-T666 PolarHBondContact O-OG1 3.46Å; Y616-T666 WeakPolarHBondContact O-CB 3.45Å; Y616-T666 PolarHBondContact O-OG1 2.99Å; K617-T666 PolarHBondContact O-N 2.9Å
667T98Very high98.2Very high0 Ų031.2 Ų31.20%016%0.162CC..EExtended strand (participates in β ladder)trans-131.4170.2170-175.60000109.7V475 F509 I510 F512 V594 G688 G689V475-T667 HydrophobicContact CG1-CG2 4.26Å; F509-T667 CarbonylContact C-O 3.6Å; F509-T667 WeakPolarHBondContact CA-O 3.27Å; I510-T667 HydrophobicContact CB-CG2 3.93Å; I510-T667 HydrophobicContact CG2-CG2 4.28Å; I510-T667 PolarHBondContact N-O 2.93Å; I510-T667 PolarHBondContact O-N 3.12Å; F512-T667 HydrophobicContact CD2-CG2 4.36Å; F512-T667 HydrophobicContact CE2-CG2 3.81Å; V594-T667 PolarHBondContact O-OG1 2.86Å; T667-G688 VanDerWaalsContact OG1-CA 3.32Å; T667-G688 WeakPolarHBondContact OG1-CA 3.45Å; T667-G689 PolarHBondContact OG1-N 2.73Å; T667-G689 VanDerWaalsContact OG1-N 3.15Å
668G96.5Very high98.2Very high1 Ų130 Ų301%0.0116%0.158CC..EExtended strand (participates in β ladder)trans170.1-175.8-177.300000113.3H508 S595 F596 T597H508-G668 CarbonylContact O-C 3.48Å; H508-G668 WeakPolarHBondContact O-CA 3.39Å; S595-G668 PolarHBondContact OG-N 3.37Å; F596-G668 CarbonylContact C-O 3.53Å; F596-G668 PolarHBondContact N-O 3.35Å; T597-G668 PolarHBondContact N-O 2.96Å; T597-G668 VanDerWaalsContact N-O 3.13Å
669F97.5Very high98.1Very high9 Ų928.7 Ų28.74%0.03915%0.152CC..EExtended strand (participates in β ladder)trans-153.5145.3170.661.9-82.2000111A477 H508 F596 H671 N686A477-F669 HydrophobicContact CB-CE1 4.12Å; A477-F669 HydrophobicContact CB-CZ 3.79Å; H508-F669 HydrophobicContact CB-CD1 4.2Å; H508-F669 HydrophobicContact CB-CE1 3.93Å; H508-F669 HydrophobicContact CB-CZ 4.21Å; H508-F669 AromaticContact CD2-CE1 3.92Å; H508-F669 AromaticContact CD2-CE2 3.54Å; H508-F669 AromaticContact CD2-CZ 3.3Å; H508-F669 WeakPolarHBondContact CD2-CZ 3.47Å; H508-F669 AromaticContact CG-CE1 4Å; H508-F669 AromaticContact CG-CZ 3.82Å; H508-F669 PolarHBondContact N-O 3.4Å; H508-F669 AromaticContact NE2-CZ 3.84Å; H508-F669 PolarHBondContact O-N 3.08Å; H508-F669 VanDerWaalsContact O-N 3.09Å; F596-F669 HydrophobicContact CB-CB 4.32Å; F596-F669 WeakPolarHBondContact O-CA 3.32Å; F669-H671 HydrophobicContact CD2-CB 4.1Å; F669-H671 HydrophobicContact CE2-CB 3.82Å; F669-N686 HydrophobicContact CE1-CB 4.38Å; F669-N686 HydrophobicContact CE2-CB 4.07Å; F669-N686 HydrophobicContact CZ-CB 3.92Å
670L97.9Very high98Very high79 Ų7927 Ų2741%0.41415%0.145SC..EExtended strand (participates in β ladder)trans-73.6131.2165176.666000109I505 T507 F596 I672I505-L670 HydrophobicContact CD1-CD1 4.18Å; I505-L670 HydrophobicContact CG1-CD1 4.03Å; T507-L670 WeakPolarHBondContact OG1-CD1 3.5Å; F596-L670 PolarHBondContact O-N 2.69Å; L670-I672 HydrophobicContact CD2-CD1 4.34Å; L670-I672 HydrophobicContact CD2-CG1 4.49Å; L670-I672 HydrophobicContact CG-CG1 4.41Å
671H98.1Very high98Very high6 Ų625.7 Ų25.73%0.02814%0.138CC..EExtended strand (participates in β ladder)trans-119.8114.5179.2-167.7-170.6000109.8Y457 H506 H508 F669 P673 D677Y457-H671 PolarHBondContact OH-CE1 2.93Å; Y457-H671 PolarHBondContact OH-ND1 2.82Å; H506-H671 AromaticContact CE1-CE1 4Å; H506-H671 AromaticContact CE1-CG 3.69Å; H506-H671 AromaticContact CE1-ND1 3.24Å; H506-H671 PolarHBondContact CE1-ND1 3.29Å; H506-H671 PolarHBondContact N-O 2.97Å; H506-H671 AromaticContact NE2-CG 3.67Å; H506-H671 AromaticContact NE2-ND1 3.06Å; H506-H671 PolarHBondContact NE2-ND1 2.82Å; H506-H671 CarbonylContact O-C 3.6Å; H506-H671 WeakPolarHBondContact O-CA 3.46Å; H506-H671 WeakPolarHBondContact O-CB 3.36Å; H506-H671 PolarHBondContact O-N 3.23Å; H508-H671 AromaticContact NE2-ND1 3.87Å; F669-H671 HydrophobicContact CD2-CB 4.1Å; F669-H671 HydrophobicContact CE2-CB 3.82Å; H671-P673 WeakPolarHBondContact O-CD 3.27Å; H671-D677 IonicContact NE2-OD1 2.96Å; H671-D677 IonicContact NE2-OD2 3.85Å; H671-D677 PolarHBondContact NE2-OD2 2.84Å
672I98.1Very high97.9Very high74 Ų7429.5 Ų29.538%0.37916%0.161SC..  trans-108.597.4169-58168.4000105.7I505 L670I505-I672 HydrophobicContact CD1-CD1 4.28Å; I505-I672 HydrophobicContact CD1-CG1 3.81Å; I505-I672 HydrophobicContact CG1-CG1 3.86Å; L670-I672 HydrophobicContact CD2-CD1 4.34Å; L670-I672 HydrophobicContact CD2-CG1 4.49Å; L670-I672 HydrophobicContact CG-CG1 4.41Å
673P98.3Very high97.9Very high0 Ų032 Ų320%018%0.177CC..  trans-55.7146.2-175.1-30.237.8000112.9I481 H495 N504 H671 D677I481-P673 HydrophobicContact CD1-CB 3.77Å; I481-P673 HydrophobicContact CD1-CG 4.33Å; I481-P673 HydrophobicContact CG2-CB 4.21Å; I481-P673 HydrophobicContact CG2-CG 4.18Å; H495-P673 PolarHBondContact ND1-O 3.45Å; N504-P673 WeakPolarHBondContact O-CD 3.46Å; N504-P673 VanDerWaalsContact O-CG 3.31Å; N504-P673 WeakPolarHBondContact O-CG 3.36Å; H671-P673 WeakPolarHBondContact O-CD 3.27Å; P673-D677 VanDerWaalsContact CA-OD2 3.32Å; P673-D677 WeakPolarHBondContact CA-OD2 3.19Å
674H98.1Very high97.8Very high78 Ų7838 Ų3836%0.36121%0.213SC..  trans-137.4177-179.755.591.4000111.2V497 E676 D677V497-H674 WeakPolarHBondContact CG1-O 3.44Å; H674-E676 IonicContact CE1-OE2 3.89Å; H674-E676 IonicContact CG-OE2 3.34Å; H674-E676 IonicContact ND1-OE2 2.8Å; H674-E676 PolarHBondContact ND1-OE2 2.99Å; H674-E676 PolarHBondContact O-N 3.18Å; H674-D677 IonicContact CD2-OD2 3.44Å; H674-D677 PolarHBondContact CD2-OD2 2.79Å; H674-D677 VanDerWaalsContact CD2-OD2 3.31Å; H674-D677 IonicContact CE1-OD2 2.9Å; H674-D677 IonicContact CG-OD2 3.15Å; H674-D677 PolarHBondContact N-OD2 2.94Å; H674-D677 IonicContact NE2-OD2 3.93Å; H674-D677 WeakPolarHBondContact O-CB 3.11Å; H674-D677 PolarHBondContact O-N 3.29Å; H674-D677 VanDerWaalsContact O-N 3.07Å
675A97.9Very high97.4Very high58 Ų5840.9 Ų40.948%0.47924%0.243SC..G310 helixtrans-62.4-32.2-17100000113D677 I678A675-D677 PolarHBondContact O-N 2.99Å; A675-I678 WeakPolarHBondContact O-CB 3.44Å; A675-I678 PolarHBondContact O-N 2.94Å; A675-I678 VanDerWaalsContact O-N 3.12Å
676E97.9Very high97.2Very high137 Ų13742.1 Ų42.164%0.6425%0.25SS*.G310 helixtrans-72.3-10.8178.1-61.375-170.300113.7H674 I678H674-E676 IonicContact CE1-OE2 3.89Å; H674-E676 IonicContact CG-OE2 3.34Å; H674-E676 IonicContact ND1-OE2 2.8Å; H674-E676 PolarHBondContact ND1-OE2 2.99Å; H674-E676 PolarHBondContact O-N 3.18Å; E676-I678 PolarHBondContact O-N 3.42Å
677D97.8Very high96.9Very high1 Ų142.6 Ų42.61%0.00526%0.255CS..G310 helixtrans-75.90.5167.9-63.2-51.2000112.5I481 H671 P673 H674 A675 P679 N680 T681I481-D677 HydrophobicContact CG2-CB 4.07Å; H671-D677 IonicContact NE2-OD1 2.96Å; H671-D677 IonicContact NE2-OD2 3.85Å; H671-D677 PolarHBondContact NE2-OD2 2.84Å; P673-D677 VanDerWaalsContact CA-OD2 3.32Å; P673-D677 WeakPolarHBondContact CA-OD2 3.19Å; H674-D677 IonicContact CD2-OD2 3.44Å; H674-D677 PolarHBondContact CD2-OD2 2.79Å; H674-D677 VanDerWaalsContact CD2-OD2 3.31Å; H674-D677 IonicContact CE1-OD2 2.9Å; H674-D677 IonicContact CG-OD2 3.15Å; H674-D677 PolarHBondContact N-OD2 2.94Å; H674-D677 IonicContact NE2-OD2 3.93Å; H674-D677 WeakPolarHBondContact O-CB 3.11Å; H674-D677 PolarHBondContact O-N 3.29Å; H674-D677 VanDerWaalsContact O-N 3.07Å; A675-D677 PolarHBondContact O-N 2.99Å; D677-P679 CarbonylContact O-C 3.59Å; D677-N680 CarbonylContact O-C 3.53Å; D677-N680 WeakPolarHBondContact O-CA 3.5Å; D677-N680 PolarHBondContact O-N 2.83Å; D677-T681 PolarHBondContact O-N 2.84Å; D677-T681 WeakPolarHBondContact OD1-CA 3.22Å
678I97.3Very high96.8Very high30 Ų3042.8 Ų42.815%0.15426%0.257CS..SBendtrans-102.7121174.9-52.4-51.5000110.2I228 Y285 I481 V497 A675 E676I228-I678 HydrophobicContact CD1-CD1 3.72Å; I228-I678 HydrophobicContact CG1-CD1 4.16Å; I228-I678 HydrophobicContact CG2-CD1 3.71Å; I228-I678 HydrophobicContact CG2-CG1 4.5Å; I228-I678 HydrophobicContact CG2-CG2 4.4Å; Y285-I678 WeakPolarHBondContact O-CG2 3.49Å; I481-I678 HydrophobicContact CD1-CD1 4.25Å; V497-I678 HydrophobicContact CB-CD1 4.2Å; V497-I678 HydrophobicContact CB-CG1 3.98Å; V497-I678 HydrophobicContact CG2-CD1 3.93Å; V497-I678 HydrophobicContact CG2-CG1 4.22Å; A675-I678 WeakPolarHBondContact O-CB 3.44Å; A675-I678 PolarHBondContact O-N 2.94Å; A675-I678 VanDerWaalsContact O-N 3.12Å; E676-I678 PolarHBondContact O-N 3.42Å
679P96.1Very high96.9Very high30 Ų3042.9 Ų42.920%0.19526%0.258CS..SBendcis-81.5-25.89.730.9-35.4000114.9L288 Y480 D677L288-P679 HydrophobicContact CD2-CB 3.93Å; L288-P679 HydrophobicContact CD2-CG 3.55Å; Y480-P679 WeakPolarHBondContact CD1-O 3.17Å; Y480-P679 HydrophobicContact CE1-CB 4.45Å; Y480-P679 WeakPolarHBondContact CE1-O 3.42Å; D677-P679 CarbonylContact O-C 3.59Å
680N97.8Very high97Very high30 Ų3042.4 Ų42.416%0.1626%0.256CS..  trans-135.5148.2-177.7-74.3167.9000112.6L288 G479 Y480 D677L288-N680 WeakPolarHBondContact CD1-OD1 3.46Å; L288-N680 VanDerWaalsContact CD2-OD1 3.29Å; L288-N680 WeakPolarHBondContact CD2-OD1 3.37Å; G479-N680 VanDerWaalsContact C-CG 3.49Å; G479-N680 VanDerWaalsContact C-ND2 3.26Å; G479-N680 CarbonylContact O-C 3.57Å; G479-N680 WeakPolarHBondContact O-CA 3.44Å; G479-N680 WeakPolarHBondContact O-CB 3.24Å; G479-N680 PolarHBondContact O-ND2 3.28Å; Y480-N680 WeakPolarHBondContact CD1-ND2 3.46Å; Y480-N680 WeakPolarHBondContact CE1-ND2 3.28Å; Y480-N680 PolarHBondContact N-ND2 3.12Å; D677-N680 CarbonylContact O-C 3.53Å; D677-N680 WeakPolarHBondContact O-CA 3.5Å; D677-N680 PolarHBondContact O-N 2.83Å
681T97.9Very high97Very high0 Ų040.1 Ų40.10%024%0.244CC..BIsolated β-bridgetrans-55.5135.9165.2-51.70000109.8T478 G479 I481 D677 N686T478-T681 WeakPolarHBondContact CA-O 3.16Å; T478-T681 WeakPolarHBondContact CB-O 3.5Å; T478-T681 PolarHBondContact OG1-O 3.24Å; G479-T681 PolarHBondContact O-N 3.11Å; I481-T681 WeakPolarHBondContact CG2-OG1 3.22Å; D677-T681 PolarHBondContact O-N 2.84Å; D677-T681 WeakPolarHBondContact OD1-CA 3.22Å; T681-N686 HydrophobicContact CG2-CB 4.46Å; T681-N686 VanDerWaalsContact CG2-ND2 3.32Å; T681-N686 WeakPolarHBondContact CG2-ND2 3.45Å
682V97.6Very high97Very high81 Ų8139.9 Ų39.949%0.49124%0.243SC..  trans-92.7150.5179-61.30000111.9V684 N686V682-V684 VanDerWaalsContact C-N 3.26Å; V682-V684 HydrophobicContact CG2-CB 4.46Å; V682-V684 PolarHBondContact O-N 3.38Å; V682-N686 WeakPolarHBondContact O-CB 3.21Å; V682-N686 PolarHBondContact O-ND2 3.06Å
683T97.7Very high97.1Very high55 Ų5541.5 Ų41.534%0.33724%0.244SC..SBendtrans-72.5-16.417955.60000114L460 H476 T478 G685 N686L460-T683 HydrophobicContact CD1-CG2 3.94Å; H476-T683 HydrophobicContact CB-CG2 4.06Å; H476-T683 PolarHBondContact CD2-O 3.25Å; T478-T683 HydrophobicContact CG2-CG2 4.29Å; T683-G685 PolarHBondContact O-N 3.47Å; T683-N686 PolarHBondContact O-N 2.85Å
684V96.7Very high97.1Very high124 Ų12443 Ų4375%0.75225%0.254SS*.SBendtrans-70.8111.1-178.3-1790000109.4V682 N686V682-V684 VanDerWaalsContact C-N 3.26Å; V682-V684 HydrophobicContact CG2-CB 4.46Å; V682-V684 PolarHBondContact O-N 3.38Å; V684-N686 VanDerWaalsContact C-N 3.26Å; V684-N686 PolarHBondContact O-N 3.48Å
685G91.1Very high97.1Very high64 Ų6441.7 Ų41.766%0.6625%0.248SC*.SBendtrans86.9-19.2-17900000114.6T683 G687T683-G685 PolarHBondContact O-N 3.47Å; G685-G687 PolarHBondContact O-N 2.94Å
686N93.3Very high97.1Very high27 Ų2741.3 Ų41.314%0.14424%0.238CC..  trans-95.671.6-178.6-67.3-37.3000111.5H476 A477 F669 T681 V682 T683 V684H476-N686 CarbonylContact C-O 3.49Å; H476-N686 WeakPolarHBondContact CA-O 3.41Å; H476-N686 WeakPolarHBondContact CB-O 3.5Å; A477-N686 PolarHBondContact N-O 3.22Å; F669-N686 HydrophobicContact CE1-CB 4.38Å; F669-N686 HydrophobicContact CE2-CB 4.07Å; F669-N686 HydrophobicContact CZ-CB 3.92Å; T681-N686 HydrophobicContact CG2-CB 4.46Å; T681-N686 VanDerWaalsContact CG2-ND2 3.32Å; T681-N686 WeakPolarHBondContact CG2-ND2 3.45Å; V682-N686 WeakPolarHBondContact O-CB 3.21Å; V682-N686 PolarHBondContact O-ND2 3.06Å; T683-N686 PolarHBondContact O-N 2.85Å; V684-N686 VanDerWaalsContact C-N 3.26Å; V684-N686 PolarHBondContact O-N 3.48Å
687G93Very high97.1Very high11 Ų1134.9 Ų34.911%0.11321%0.208CC..EExtended strand (participates in β ladder)trans-169.2174.1179.400000113.8V475 G685V475-G687 CarbonylContact O-C 3.48Å; V475-G687 WeakPolarHBondContact O-CA 3.23Å; G685-G687 PolarHBondContact O-N 2.94Å
688G97.2Very high97.2Very high4 Ų436.6 Ų36.64%0.04122%0.215CC..EExtended strand (participates in β ladder)trans-165.9-179.5-176.200000110.9K474 V475 V594 T667K474-G688 WeakPolarHBondContact CA-O 3.33Å; V475-G688 PolarHBondContact N-O 3.25Å; V475-G688 PolarHBondContact O-N 2.53Å; V594-G688 WeakPolarHBondContact O-CA 3.48Å; T667-G688 VanDerWaalsContact OG1-CA 3.32Å; T667-G688 WeakPolarHBondContact OG1-CA 3.45Å
689G98Very high97.2Very high2 Ų238.5 Ų38.52%0.02123%0.225CC..EExtended strand (participates in β ladder)trans165-165.1179.800000114.3A473 V593 V594 T667A473-G689 CarbonylContact O-C 3.57Å; A473-G689 WeakPolarHBondContact O-CA 3.18Å; V593-G689 WeakPolarHBondContact CA-O 3.41Å; V594-G689 PolarHBondContact N-O 3.44Å; V594-G689 PolarHBondContact O-N 2.91Å; T667-G689 PolarHBondContact OG1-N 2.73Å; T667-G689 VanDerWaalsContact OG1-N 3.15Å
690V98.7Very high97.3Very high0 Ų041.5 Ų41.50%024%0.237CC..EExtended strand (participates in β ladder)trans-138.313317461.20000110.7E472 A473 V514 L591 Q592 V593 V665 L692E472-V690 WeakPolarHBondContact CA-O 3.41Å; A473-V690 HydrophobicContact CB-CG1 4.14Å; A473-V690 PolarHBondContact N-O 3.24Å; A473-V690 PolarHBondContact O-N 2.98Å; V514-V690 HydrophobicContact CG2-CG1 4.28Å; L591-V690 HydrophobicContact CB-CG2 4.47Å; L591-V690 HydrophobicContact CD2-CG2 4.06Å; Q592-V690 WeakPolarHBondContact O-CA 3.37Å; V593-V690 HydrophobicContact CG2-CG2 4.24Å; V665-V690 HydrophobicContact CB-CB 4.47Å; V665-V690 HydrophobicContact CB-CG1 4.36Å; V665-V690 HydrophobicContact CG1-CB 3.83Å; V665-V690 HydrophobicContact CG1-CG1 4.21Å; V665-V690 HydrophobicContact CG1-CG2 4.14Å; V665-V690 HydrophobicContact CG2-CG1 4.45Å; V665-V690 HydrophobicContact CG2-CG2 4.3Å; V690-L692 HydrophobicContact CG2-CD2 4.05Å
691I98.8Very high97.2Very high30 Ų3043.2 Ų43.215%0.15425%0.246CC..EExtended strand (participates in β ladder)trans-104.3122.8173.4-47.5171.6000108E472 R590 Q592 R693E472-I691 HydrophobicContact CB-CG1 4.14Å; E472-I691 HydrophobicContact CB-CG2 4.35Å; E472-I691 HydrophobicContact CG-CG1 3.83Å; R590-I691 VanDerWaalsContact O-O 3.09Å; Q592-I691 HydrophobicContact CB-CB 4.34Å; Q592-I691 PolarHBondContact N-O 2.99Å; Q592-I691 PolarHBondContact O-N 2.91Å; I691-R693 HydrophobicContact CB-CG 4.32Å; I691-R693 HydrophobicContact CG2-CG 3.53Å
692L98.8Very high97.2Very high2 Ų243.9 Ų43.91%0.0125%0.25CS..EExtended strand (participates in β ladder)trans-92.1115.2170.1-44.5-176.6000108V346 S470 V471 V514 L516 Y589 R590 L591 V690V346-L692 HydrophobicContact CG2-CD1 3.71Å; S470-L692 CarbonylContact C-O 3.54Å; S470-L692 WeakPolarHBondContact CA-O 3.32Å; S470-L692 WeakPolarHBondContact CB-O 3.32Å; V471-L692 HydrophobicContact CG1-CB 3.7Å; V471-L692 HydrophobicContact CG1-CD1 3.59Å; V471-L692 HydrophobicContact CG1-CG 3.86Å; V471-L692 PolarHBondContact N-O 3.28Å; V471-L692 PolarHBondContact O-N 2.97Å; V514-L692 HydrophobicContact CG1-CD1 3.51Å; V514-L692 HydrophobicContact CG1-CD2 3.84Å; V514-L692 HydrophobicContact CG1-CG 4.31Å; L516-L692 HydrophobicContact CD2-CD1 4.29Å; Y589-L692 HydrophobicContact CD1-CB 4.17Å; R590-L692 CarbonylContact O-C 3.6Å; R590-L692 WeakPolarHBondContact O-CA 3.35Å; L591-L692 HydrophobicContact CD2-CD2 3.35Å; L591-L692 HydrophobicContact CG-CD2 4.29Å; V690-L692 HydrophobicContact CG2-CD2 4.05Å
693R98.6Very high97Very high107 Ų10740.1 Ų40.140%0.40423%0.228SC..EExtended strand (participates in β ladder)trans-119.7132.7-174.7-59.4-178.961.8-165.5-1.9110.8Y589 R590 Q592 I691 H695Y589-R693 CarbonylContact C-O 3.33Å; Y589-R693 WeakPolarHBondContact CA-O 3.45Å; R590-R693 HydrophobicContact CB-CB 4.41Å; R590-R693 PolarHBondContact N-O 2.97Å; R590-R693 PolarHBondContact O-N 2.83Å; Q592-R693 VanDerWaalsContact OE1-NH1 3.13Å; I691-R693 HydrophobicContact CB-CG 4.32Å; I691-R693 HydrophobicContact CG2-CG 3.53Å; R693-H695 PolarHBondContact O-N 2.82Å
694P98.6Very high96.9Very high32 Ų3241.6 Ų41.621%0.20823%0.233CC..EExtended strand (participates in β ladder)trans-61.2130.5170.925.2-31.5000109.3S468 Y589 F698S468-P694 WeakPolarHBondContact O-CG 3.48Å; Y589-P694 HydrophobicContact CE1-CB 4.13Å; Y589-P694 HydrophobicContact CE1-CG 4.46Å; Y589-P694 HydrophobicContact CE2-CB 4.39Å; P694-F698 HydrophobicContact CB-CD2 3.85Å; P694-F698 HydrophobicContact CB-CE2 3.77Å; P694-F698 HydrophobicContact CG-CD2 4.23Å; P694-F698 HydrophobicContact CG-CE2 4.05Å
695H98.3Very high96.5Very high50 Ų5042 Ų4223%0.23123%0.226CC..EExtended strand (participates in β ladder)trans-132.8109.2176.2-174.9-78000108.7H574 S588 R590 R693 Y697H574-H695 AromaticContact NE2-CD2 3.73Å; H574-H695 AromaticContact NE2-CG 3.33Å; H574-H695 VanDerWaalsContact NE2-CG 3.33Å; H574-H695 AromaticContact NE2-ND1 3.61Å; S588-H695 PolarHBondContact N-O 2.71Å; S588-H695 PolarHBondContact O-N 3.25Å; S588-H695 VanDerWaalsContact O-O 3.04Å; S588-H695 PolarHBondContact OG-O 2.69Å; R590-H695 HydrophobicContact CB-CB 4.32Å; R693-H695 PolarHBondContact O-N 2.82Å; H695-Y697 PolarHBondContact O-N 2.8Å
696N98.4Very high96.6Very high51 Ų5140 Ų4027%0.27320%0.203SC..SBendtrans53.612.7-167.3-63.1-26.6000114.2N581 H585 F698N581-N696 WeakPolarHBondContact CB-O 3.45Å; N581-N696 PolarHBondContact ND2-O 3.43Å; H585-N696 HydrophobicContact CB-CB 3.78Å; H585-N696 WeakPolarHBondContact CB-ND2 3.31Å; N696-F698 VanDerWaalsContact C-N 3.35Å
697Y98.6Very high96.3Very high2 Ų243.8 Ų43.81%0.00823%0.228CC..SBendtrans-69.8-34.9175.7-175.2-89.3000111.8E343 V518 L519 R587 S588 Y589 H695E343-Y697 PolarHBondContact OE2-OH 2.79Å; V518-Y697 HydrophobicContact CG1-CD2 3.84Å; V518-Y697 HydrophobicContact CG1-CE2 3.76Å; L519-Y697 HydrophobicContact CD1-CE2 4.38Å; L519-Y697 HydrophobicContact CD2-CE2 3.71Å; L519-Y697 WeakPolarHBondContact CD2-OH 3.39Å; L519-Y697 HydrophobicContact CG-CE2 3.77Å; R587-Y697 HydrophobicContact CB-CD2 4.06Å; R587-Y697 VanDerWaalsContact CZ-O 3.29Å; R587-Y697 PolarHBondContact NE-O 2.69Å; R587-Y697 PolarHBondContact NH2-O 2.86Å; R587-Y697 VanDerWaalsContact NH2-O 3.15Å; S588-Y697 WeakPolarHBondContact O-CB 3.38Å; Y589-Y697 AromaticContact CD2-CD2 3.76Å; Y589-Y697 HydrophobicContact CD2-CD2 3.76Å; Y589-Y697 HydrophobicContact CD2-CE2 4.13Å; Y589-Y697 HydrophobicContact CD2-CG 4.16Å; Y589-Y697 AromaticContact CE2-CD1 3.92Å; Y589-Y697 HydrophobicContact CE2-CD1 3.92Å; Y589-Y697 AromaticContact CE2-CD2 3.47Å; Y589-Y697 HydrophobicContact CE2-CD2 3.47Å; Y589-Y697 VanDerWaalsContact CE2-CD2 3.47Å; Y589-Y697 HydrophobicContact CE2-CE1 4.11Å; Y589-Y697 AromaticContact CE2-CE2 3.68Å; Y589-Y697 HydrophobicContact CE2-CE2 3.68Å; Y589-Y697 AromaticContact CE2-CG 3.57Å; Y589-Y697 HydrophobicContact CE2-CG 3.57Å; Y589-Y697 AromaticContact CE2-CZ 3.98Å; H695-Y697 PolarHBondContact O-N 2.8Å
698F98.2Very high96.2Very high36 Ų3645 Ų4516%0.15823%0.232CC..SBendtrans-104.8166.7172.4-59.5-70.4000110.1F340 N581 P694 N696 E700 P702F340-F698 HydrophobicContact CD1-CE1 4.29Å; F340-F698 HydrophobicContact CD1-CE2 4.22Å; F340-F698 AromaticContact CD1-CZ 3.53Å; F340-F698 HydrophobicContact CD1-CZ 3.53Å; F340-F698 HydrophobicContact CE1-CE1 4.47Å; F340-F698 HydrophobicContact CE1-CE2 4.18Å; F340-F698 AromaticContact CE1-CZ 3.78Å; F340-F698 HydrophobicContact CE1-CZ 3.78Å; N581-F698 PolarHBondContact ND2-O 2.91Å; P694-F698 HydrophobicContact CB-CD2 3.85Å; P694-F698 HydrophobicContact CB-CE2 3.77Å; P694-F698 HydrophobicContact CG-CD2 4.23Å; P694-F698 HydrophobicContact CG-CE2 4.05Å; N696-F698 VanDerWaalsContact C-N 3.35Å; F698-E700 VanDerWaalsContact C-N 3.33Å; F698-E700 WeakPolarHBondContact CB-O 3.26Å; F698-P702 HydrophobicContact CD2-CB 4.09Å; F698-P702 HydrophobicContact CD2-CG 3.69Å; F698-P702 HydrophobicContact CE2-CB 4.22Å; F698-P702 HydrophobicContact CE2-CG 3.81Å; F698-P702 HydrophobicContact CG-CB 4.32Å; F698-P702 HydrophobicContact CG-CG 4.37Å
699D98Very high96.1Very high70 Ų7045.9 Ų45.937%0.37424%0.241SC..SBendtrans-77.4-21.5176.7-88.5-2.7000112.7N581 R582 W583N581-D699 WeakPolarHBondContact CB-OD1 3.11Å; R582-D699 WeakPolarHBondContact CB-OD1 3.23Å; R582-D699 HydrophobicContact CG-CB 4.11Å; R582-D699 WeakPolarHBondContact CG-OD1 3.31Å; R582-D699 PolarHBondContact N-OD1 2.91Å; R582-D699 VanDerWaalsContact NE-CB 3.31Å; R582-D699 PolarHBondContact NE-O 2.98Å; R582-D699 IonicContact NE-OD2 2.96Å; R582-D699 VanDerWaalsContact NH2-C 3.29Å; R582-D699 PolarHBondContact NH2-O 3.11Å; W583-D699 PolarHBondContact NE1-O 3.12Å
700E97.4Very high95.9Very high94 Ų9446.9 Ų46.944%0.43925%0.247SC..SBendtrans-161.5178.5174.659.2-164.4-161.600109.6R582 F698 P702 I704 H705R582-E700 IonicContact CZ-OE2 3.06Å; R582-E700 IonicContact NH2-OE2 3.86Å; R582-E700 PolarHBondContact NH2-OE2 3.39Å; F698-E700 VanDerWaalsContact C-N 3.33Å; F698-E700 WeakPolarHBondContact CB-O 3.26Å; E700-P702 WeakPolarHBondContact O-CD 3.49Å; E700-P702 VanDerWaalsContact O-N 3.16Å; E700-I704 HydrophobicContact CG-CG2 4.37Å; E700-H705 IonicContact OE1-CE1 3.99Å; E700-H705 IonicContact OE1-NE2 3.73Å
701D97.3Very high95.7Very high66 Ų6652.2 Ų52.235%0.35327%0.268SS..  trans-58.8117.3174.9173.77.7000110.4R427 S703 I704R427-D701 WeakPolarHBondContact CD-OD2 3.44Å; R427-D701 IonicContact NE-OD2 3.54Å; D701-S703 PolarHBondContact O-N 3.29Å; D701-S703 VanDerWaalsContact OD1-CB 3.3Å; D701-S703 WeakPolarHBondContact OD1-CB 3.1Å; D701-S703 PolarHBondContact OD1-N 3.15Å; D701-S703 PolarHBondContact OD1-OG 3.02Å; D701-S703 PolarHBondContact OD2-OG 3.43Å; D701-I704 VanDerWaalsContact O-CG2 3.3Å; D701-I704 WeakPolarHBondContact O-CG2 3.32Å; D701-I704 PolarHBondContact O-N 3.03Å; D701-I704 VanDerWaalsContact O-N 3.13Å
702P96.2Very high95.6Very high13 Ų1352.8 Ų52.88%0.08427%0.271CS..G310 helixtrans-64.5-17-17728.2-37.2000113.5F340 K341 S468 F698 E700 I704F340-P702 HydrophobicContact CE1-CB 3.74Å; F340-P702 HydrophobicContact CE1-CG 4.01Å; F340-P702 HydrophobicContact CZ-CB 4.13Å; F340-P702 HydrophobicContact CZ-CG 4.29Å; K341-P702 PolarHBondContact NZ-O 3.12Å; S468-P702 WeakPolarHBondContact O-CG 3.43Å; F698-P702 HydrophobicContact CD2-CB 4.09Å; F698-P702 HydrophobicContact CD2-CG 3.69Å; F698-P702 HydrophobicContact CE2-CB 4.22Å; F698-P702 HydrophobicContact CE2-CG 3.81Å; F698-P702 HydrophobicContact CG-CB 4.32Å; F698-P702 HydrophobicContact CG-CG 4.37Å; E700-P702 WeakPolarHBondContact O-CD 3.49Å; E700-P702 VanDerWaalsContact O-N 3.16Å; P702-I704 VanDerWaalsContact C-N 3.27Å; P702-I704 PolarHBondContact O-N 3.43Å
703S95.3Very high95.4Very high3 Ų354.8 Ų54.82%0.02129%0.285CS..G310 helixtrans-76.4-9.9178.486.50000113.8R427 D701 H705 S706R427-S703 PolarHBondContact NE-OG 3.23Å; R427-S703 PolarHBondContact NH2-O 2.76Å; D701-S703 PolarHBondContact O-N 3.29Å; D701-S703 VanDerWaalsContact OD1-CB 3.3Å; D701-S703 WeakPolarHBondContact OD1-CB 3.1Å; D701-S703 PolarHBondContact OD1-N 3.15Å; D701-S703 PolarHBondContact OD1-OG 3.02Å; D701-S703 PolarHBondContact OD2-OG 3.43Å; S703-H705 PolarHBondContact O-N 3.26Å; S703-S706 VanDerWaalsContact O-CB 3.26Å; S703-S706 WeakPolarHBondContact O-CB 3.23Å; S703-S706 PolarHBondContact O-N 3.01Å
704I94.4Very high95.2Very high86 Ų8653.9 Ų53.944%0.44129%0.293SS..G310 helixtrans-63.1-26-179.8-160.461.3000112.4E700 D701 P702 S706E700-I704 HydrophobicContact CG-CG2 4.37Å; D701-I704 VanDerWaalsContact O-CG2 3.3Å; D701-I704 WeakPolarHBondContact O-CG2 3.32Å; D701-I704 PolarHBondContact O-N 3.03Å; D701-I704 VanDerWaalsContact O-N 3.13Å; P702-I704 VanDerWaalsContact C-N 3.27Å; P702-I704 PolarHBondContact O-N 3.43Å; I704-S706 VanDerWaalsContact C-N 3.34Å
705H89.6Confident94.9Very high131 Ų13155.8 Ų55.861%0.60632%0.319SS*.G310 helixtrans-89.95.7177.4-50.2-61.5000113.7E700 S703E700-H705 IonicContact OE1-CE1 3.99Å; E700-H705 IonicContact OE1-NE2 3.73Å; S703-H705 PolarHBondContact O-N 3.26Å
706S91.4Very high94.6Very high24 Ų2454.2 Ų54.217%0.16831%0.313CS..  trans-71.9135.7179.8-175.80000111.3M441 S703 I704 D708 G709M441-S706 WeakPolarHBondContact CE-OG 3.49Å; S703-S706 VanDerWaalsContact O-CB 3.26Å; S703-S706 WeakPolarHBondContact O-CB 3.23Å; S703-S706 PolarHBondContact O-N 3.01Å; I704-S706 VanDerWaalsContact C-N 3.34Å; S706-D708 PolarHBondContact O-N 3.48Å; S706-D708 PolarHBondContact OG-N 2.69Å; S706-G709 PolarHBondContact O-N 3.1Å
707P88.6Confident94.2Very high105 Ų10557 Ų5768%0.68233%0.325SS*.THydrogen-bonded Turntrans-69.7-8.4173.531.3-36.8000113.3G709P707-G709 PolarHBondContact O-N 3.27Å
708D90.9Very high93.7Very high37 Ų3759.8 Ų59.820%0.19835%0.354CS..THydrogen-bonded Turntrans-81.2-2.4175-63.7-13.8000112.6R308 M441 V442 Q467 S706R308-D708 IonicContact CZ-OD1 3.77Å; R308-D708 IonicContact CZ-OD2 2.79Å; R308-D708 IonicContact NH1-OD1 3.65Å; R308-D708 PolarHBondContact NH1-OD1 2.88Å; R308-D708 IonicContact NH1-OD2 3.13Å; R308-D708 PolarHBondContact NH1-OD2 2.77Å; R308-D708 IonicContact NH2-OD2 3.62Å; R308-D708 PolarHBondContact NH2-OD2 2.9Å; M441-D708 HydrophobicContact CE-CB 4.21Å; M441-D708 HydrophobicContact CG-CB 4.26Å; V442-D708 HydrophobicContact CG1-CB 4.37Å; Q467-D708 PolarHBondContact NE2-OD2 2.79Å; S706-D708 PolarHBondContact O-N 3.48Å; S706-D708 PolarHBondContact OG-N 2.69Å
709G93.4Very high93.2Very high23 Ų2360.9 Ų60.924%0.23736%0.361CS..EExtended strand (participates in β ladder)trans-65.8141.9174.900000111.9S706 P707S706-G709 PolarHBondContact O-N 3.1Å; P707-G709 PolarHBondContact O-N 3.27Å
710V94.9Very high92.6Very high22 Ų2259.7 Ų59.713%0.13336%0.358CS..EExtended strand (participates in β ladder)trans-120.1130.1174176.20000108.9Y438 G439 G440 I712 N722 N723 M725Y438-V710 HydrophobicContact CD1-CG1 4.35Å; Y438-V710 HydrophobicContact CE1-CB 4.38Å; Y438-V710 HydrophobicContact CE1-CG1 4.16Å; G439-V710 CarbonylContact C-O 3.52Å; G439-V710 WeakPolarHBondContact CA-O 3.22Å; G440-V710 PolarHBondContact N-O 3.44Å; G440-V710 PolarHBondContact O-N 3.17Å; V710-I712 HydrophobicContact CG1-CD1 4.07Å; V710-I712 HydrophobicContact CG1-CG1 3.97Å; V710-N722 CarbonylContact C-O 3.56Å; V710-N722 VanDerWaalsContact CA-O 3.3Å; V710-N722 WeakPolarHBondContact CA-O 3.02Å; V710-N723 HydrophobicContact CG1-CB 4.08Å; V710-M725 HydrophobicContact CG2-CG 4.42Å
711Y94.9Very high92.1Very high112 Ų11262.6 Ų62.644%0.43937%0.372SS..EExtended strand (participates in β ladder)trans-131130.8170.9-175.5-97.4000110.2S437 Y438 N722S437-Y711 WeakPolarHBondContact CB-OH 3.11Å; Y438-Y711 CarbonylContact O-C 3.54Å; Y438-Y711 VanDerWaalsContact O-CA 3.32Å; Y438-Y711 WeakPolarHBondContact O-CA 3.38Å; Y438-Y711 WeakPolarHBondContact O-CD2 3.47Å; Y711-N722 PolarHBondContact N-O 2.87Å
712I95.4Very high91.5Very high42 Ų4263.4 Ų63.422%0.21538%0.376CS..EExtended strand (participates in β ladder)trans-131.2124.6-178.7-54.3169.6000108.2S437 Y438 V710 E717 N723S437-I712 CarbonylContact C-O 3.57Å; S437-I712 VanDerWaalsContact CA-O 3.26Å; S437-I712 WeakPolarHBondContact CA-O 3.2Å; S437-I712 WeakPolarHBondContact CB-O 3.49Å; Y438-I712 HydrophobicContact CD1-CD1 4.31Å; Y438-I712 PolarHBondContact N-O 3.23Å; Y438-I712 PolarHBondContact O-N 3.01Å; V710-I712 HydrophobicContact CG1-CD1 4.07Å; V710-I712 HydrophobicContact CG1-CG1 3.97Å; I712-E717 HydrophobicContact CG2-CG 4.1Å; I712-N723 HydrophobicContact CG1-CB 4.47Å
713S94.5Very high91.1Very high45 Ų4563.5 Ų63.532%0.31538%0.376SS..  trans-113.2161.8166.255.50000109.6G715 S716S713-G715 PolarHBondContact O-N 2.98Å; S713-S716 PolarHBondContact N-OG 2.86Å; S713-S716 WeakPolarHBondContact O-CB 3.38Å; S713-S716 PolarHBondContact O-N 2.88Å; S713-S716 PolarHBondContact O-OG 2.78Å; S713-S716 VanDerWaalsContact O-OG 3.08Å
714P93.9Very high90.6Very high87 Ų8769.3 Ų69.357%0.56540%0.401SS*.THydrogen-bonded Turntrans-50.6125.5176.4-29.333.8000111.8N436N436-P714 HydrophobicContact CB-CG 3.7Å; N436-P714 WeakPolarHBondContact O-CD 3.32Å
715G92.3Very high90.3Very high73 Ų7371 Ų7175%0.75341%0.408SS*.THydrogen-bonded Turntrans84.70.9-178.500000115.1S713 E717S713-G715 PolarHBondContact O-N 2.98Å; G715-E717 WeakPolarHBondContact CA-OE2 3.43Å; G715-E717 PolarHBondContact N-OE1 2.93Å; G715-E717 VanDerWaalsContact N-OE1 3.07Å; G715-E717 PolarHBondContact N-OE2 3.27Å; G715-E717 VanDerWaalsContact N-OE2 3.14Å
716S92.9Very high90.1Very high16 Ų1666.7 Ų66.711%0.11240%0.395CS..  trans-10711.1177.492.40000113.7S713 G718 N719S713-S716 PolarHBondContact N-OG 2.86Å; S713-S716 WeakPolarHBondContact O-CB 3.38Å; S713-S716 PolarHBondContact O-N 2.88Å; S713-S716 PolarHBondContact O-OG 2.78Å; S713-S716 VanDerWaalsContact O-OG 3.08Å; S716-G718 VanDerWaalsContact C-N 3.25Å; S716-G718 PolarHBondContact O-N 2.84Å; S716-N719 WeakPolarHBondContact O-CB 3.43Å; S716-N719 PolarHBondContact O-N 3.1Å
717E90.4Very high89.7Confident110 Ų11066.2 Ų66.251%0.51439%0.392SS..THydrogen-bonded Turntrans-59-37.1-168.8-61.879.3-175.500112.3I712 G715 N723I712-E717 HydrophobicContact CG2-CG 4.1Å; G715-E717 WeakPolarHBondContact CA-OE2 3.43Å; G715-E717 PolarHBondContact N-OE1 2.93Å; G715-E717 VanDerWaalsContact N-OE1 3.07Å; G715-E717 PolarHBondContact N-OE2 3.27Å; G715-E717 VanDerWaalsContact N-OE2 3.14Å; E717-N723 PolarHBondContact O-ND2 3.44Å; E717-N723 VanDerWaalsContact O-ND2 3.17Å
718G87.1Confident89.2Confident61 Ų6165.4 Ų65.463%0.62938%0.381SS*.THydrogen-bonded Turntrans-90.65178.200000115.6S716 C720S716-G718 VanDerWaalsContact C-N 3.25Å; S716-G718 PolarHBondContact O-N 2.84Å; G718-C720 PolarHBondContact O-N 2.85Å
719N88.1Confident88.2Confident58 Ų5869.1 Ų69.131%0.3141%0.406SS..  trans-79.4111.1-174.9-175.8-12.4000112.1S716 E721 N723S716-N719 WeakPolarHBondContact O-CB 3.43Å; S716-N719 PolarHBondContact O-N 3.1Å; N719-E721 PolarHBondContact O-N 2.84Å; N719-E721 VanDerWaalsContact OD1-CB 3.3Å; N719-E721 WeakPolarHBondContact OD1-CB 3.25Å; N719-E721 WeakPolarHBondContact OD1-CG 3.08Å; N719-E721 PolarHBondContact OD1-N 2.98Å; N719-N723 WeakPolarHBondContact O-CB 3.38Å; N719-N723 PolarHBondContact O-N 3.24Å
720C86.6Confident86.8Confident45 Ų4575.6 Ų75.630%0.30443%0.43SS..THydrogen-bonded Turntrans-64.8-18.2178.9-45.70000115.4G718 K724 C727G718-C720 PolarHBondContact O-N 2.85Å; C720-K724 WeakPolarHBondContact O-CD 3.48Å; C720-K724 WeakPolarHBondContact O-CE 3.14Å; C720-C727 WeakPolarHBondContact CA-SG 3.32Å; C720-C727 HydrophobicContact CB-CB 3.92Å; C720-C727 WeakPolarHBondContact CB-SG 3.49Å; C720-C727 WeakPolarHBondContact SG-CB 3.46Å; C720-C727 CovalentContact SG-SG 2Å; C720-C727 PolarHBondContact SG-SG 2.86Å
721E85.7Confident85.3Confident156 Ų15678.3 Ų78.373%0.72944%0.443SS*.THydrogen-bonded Turntrans-69.8-45.9-177.5-65.9-176.1156.900111.1N719N719-E721 PolarHBondContact O-N 2.84Å; N719-E721 VanDerWaalsContact OD1-CB 3.3Å; N719-E721 WeakPolarHBondContact OD1-CB 3.25Å; N719-E721 WeakPolarHBondContact OD1-CG 3.08Å; N719-E721 PolarHBondContact OD1-N 2.98Å
722N84.3Confident83.7Confident82 Ų8275.6 Ų75.644%0.43944%0.441SS..THydrogen-bonded Turntrans-106.9-3.9-178.2-63.7-38.5000112.9V710 Y711V710-N722 CarbonylContact C-O 3.56Å; V710-N722 VanDerWaalsContact CA-O 3.3Å; V710-N722 WeakPolarHBondContact CA-O 3.02Å; Y711-N722 PolarHBondContact N-O 2.87Å
723N88.8Confident82.4Confident15 Ų1574.8 Ų74.88%0.0844%0.438CS..  trans-141.983.2176.4-179.513.7000110.6V710 I712 E717 N719 M725 A726V710-N723 HydrophobicContact CG1-CB 4.08Å; I712-N723 HydrophobicContact CG1-CB 4.47Å; E717-N723 PolarHBondContact O-ND2 3.44Å; E717-N723 VanDerWaalsContact O-ND2 3.17Å; N719-N723 WeakPolarHBondContact O-CB 3.38Å; N719-N723 PolarHBondContact O-N 3.24Å; N723-M725 PolarHBondContact O-N 2.83Å; N723-M725 VanDerWaalsContact O-N 3.11Å; N723-M725 WeakPolarHBondContact OD1-CB 3.22Å; N723-M725 PolarHBondContact OD1-N 3.05Å; N723-A726 HydrophobicContact CB-CB 4.34Å; N723-A726 WeakPolarHBondContact O-CB 3.41Å; N723-A726 PolarHBondContact O-N 2.94Å; N723-A726 PolarHBondContact OD1-N 3.37Å
724K85.1Confident80.9Confident126 Ų12675.9 Ų75.955%0.54844%0.443SS..G310 helixtrans-59.5-23.2175.9-69.9-68178-167.30113.5C720 A726 C727 L728C720-K724 WeakPolarHBondContact O-CD 3.48Å; C720-K724 WeakPolarHBondContact O-CE 3.14Å; K724-A726 VanDerWaalsContact C-N 3.28Å; K724-A726 PolarHBondContact O-N 3.49Å; K724-C727 PolarHBondContact O-N 3.27Å; K724-L728 PolarHBondContact O-N 3.28Å
725M86.8Confident79.8Confident120 Ų12073.8 Ų73.859%0.59143%0.43SS*.G310 helixtrans-70.4-24.4177.1-59.1-62.1117.300112.6V710 N723 C727V710-M725 HydrophobicContact CG2-CG 4.42Å; N723-M725 PolarHBondContact O-N 2.83Å; N723-M725 VanDerWaalsContact O-N 3.11Å; N723-M725 WeakPolarHBondContact OD1-CB 3.22Å; N723-M725 PolarHBondContact OD1-N 3.05Å; M725-C727 PolarHBondContact O-N 2.84Å
726A86.8Confident78.7Confident41 Ų4176.6 Ų76.634%0.33943%0.426SS..G310 helixtrans-63-2417500000113N723 K724N723-A726 HydrophobicContact CB-CB 4.34Å; N723-A726 WeakPolarHBondContact O-CB 3.41Å; N723-A726 PolarHBondContact O-N 2.94Å; N723-A726 PolarHBondContact OD1-N 3.37Å; K724-A726 VanDerWaalsContact C-N 3.28Å; K724-A726 PolarHBondContact O-N 3.49Å
727C82.1Confident78.1Confident14 Ų1481.2 Ų81.210%0.09545%0.449CS..G310 helixtrans-119.314.5-170.6-460000112C720 K724 M725 T729 E730C720-C727 WeakPolarHBondContact CA-SG 3.32Å; C720-C727 HydrophobicContact CB-CB 3.92Å; C720-C727 WeakPolarHBondContact CB-SG 3.49Å; C720-C727 WeakPolarHBondContact SG-CB 3.46Å; C720-C727 CovalentContact SG-SG 2Å; C720-C727 PolarHBondContact SG-SG 2.86Å; K724-C727 PolarHBondContact O-N 3.27Å; M725-C727 PolarHBondContact O-N 2.84Å; C727-T729 PolarHBondContact O-N 3.09Å; C727-E730 PolarHBondContact O-N 2.68Å
728L78.7Confident77.7Confident89 Ų8981.6 Ų81.647%0.46645%0.45SS..G310 helixtrans-58.7-31.7-178.9-177.664.7000113.1K724 E730 D731 S732K724-L728 PolarHBondContact O-N 3.28Å; L728-E730 VanDerWaalsContact C-N 3.28Å; L728-E730 PolarHBondContact O-N 2.96Å; L728-D731 PolarHBondContact O-N 3.29Å; L728-S732 PolarHBondContact O-N 3.48Å
729T68.9Low77.9Confident115 Ų11584 Ų8471%0.70646%0.455SS*.G310 helixtrans-67-28.4-178.647.40000113C727 D731 S732C727-T729 PolarHBondContact O-N 3.09Å; T729-D731 VanDerWaalsContact C-N 3.29Å; T729-D731 PolarHBondContact O-N 2.89Å; T729-S732 PolarHBondContact O-OG 3.36Å
730E65Low78Confident159 Ų15986.8 Ų86.874%0.74346%0.464SS*.G310 helixtrans-73.9-23.1-179.8-59.4-175.3167.300112.3C727 L728C727-E730 PolarHBondContact O-N 2.68Å; L728-E730 VanDerWaalsContact C-N 3.28Å; L728-E730 PolarHBondContact O-N 2.96Å
731D62.3Low78.3Confident79 Ų7987.9 Ų87.942%0.42247%0.47SS..G310 helixtrans-109.49.6-173.9-72.1-30.2000113.5Q305 L728 T729Q305-D731 PolarHBondContact NE2-OD2 3.41Å; Q305-D731 VanDerWaalsContact NE2-OD2 3.12Å; L728-D731 PolarHBondContact O-N 3.29Å; T729-D731 VanDerWaalsContact C-N 3.29Å; T729-D731 PolarHBondContact O-N 2.89Å
732S62.3Low78.6Confident54 Ų5485 Ų8538%0.37845%0.453SS..  trans-84.1126.3-173.566.40000112.7L728 T729L728-S732 PolarHBondContact O-N 3.48Å; T729-S732 PolarHBondContact O-OG 3.36Å
733C67.5Low78.7Confident25 Ų2583.8 Ų83.817%0.16945%0.446CS..  trans-140.1159.3178.764.50000111.1P32 C34 A304P32-C733 WeakPolarHBondContact O-CB 3.36Å; C34-C733 WeakPolarHBondContact CA-SG 3.12Å; C34-C733 HydrophobicContact CB-CB 3.84Å; C34-C733 WeakPolarHBondContact CB-SG 3.39Å; C34-C733 WeakPolarHBondContact SG-CB 3.37Å; C34-C733 CovalentContact SG-SG 2.02Å; C34-C733 PolarHBondContact SG-SG 2.98Å; A304-C733 PolarHBondContact O-SG 2.92Å
734T63.7Low77.9Confident68 Ų6883.9 Ų83.942%0.41745%0.451SS..BIsolated β-bridgetrans-89.3127.3178-49.70000110.6P32 C34P32-T734 PolarHBondContact O-N 3.35Å; C34-T734 PolarHBondContact N-O 3.33Å; C34-T734 PolarHBondContact SG-O 3.28Å
735P70.3Confident77.6Confident44 Ų4485.3 Ų85.329%0.28646%0.457SS..  trans-66.5146.7177.728.3-35.2000111.2F302 I737F302-P735 HydrophobicContact CB-CB 4.46Å; F302-P735 HydrophobicContact CB-CG 3.92Å; F302-P735 HydrophobicContact CD2-CG 4.18Å; F302-P735 HydrophobicContact CG-CG 4.07Å; P735-I737 PolarHBondContact O-N 3.38Å
736I70.3Confident76.9Confident131 Ų13184.9 Ų84.967%0.67245%0.454SS*.  trans-81115.1166.5-60.6172.9000107
737I79.7Confident75.7Confident114 Ų11484.4 Ų84.459%0.58545%0.453SS*.PPolyproline II helixtrans-92.8122-178.6-56.5-176.2000108Y392 P735Y392-I737 HydrophobicContact CD1-CG2 3.56Å; Y392-I737 HydrophobicContact CE1-CB 4.48Å; Y392-I737 HydrophobicContact CE1-CG2 3.13Å; Y392-I737 HydrophobicContact CG-CG2 4.44Å; P735-I737 PolarHBondContact O-N 3.38Å
738E82.6Confident75.3Confident117 Ų11786 Ų8655%0.54746%0.463SS..PPolyproline II helixtrans-60.5147172.4-67.6-178.9164.200110.1R386 Y392R386-E738 IonicContact CZ-OE2 3.6Å; R386-E738 IonicContact NH1-OE2 3.61Å; R386-E738 IonicContact NH2-OE2 2.74Å; R386-E738 PolarHBondContact NH2-OE2 3.4Å; R386-E738 VanDerWaalsContact NH2-OE2 3.13Å; Y392-E738 WeakPolarHBondContact CE1-O 3.45Å; Y392-E738 VanDerWaalsContact CZ-O 3.25Å; Y392-E738 PolarHBondContact OH-O 3.07Å
739P89.6Confident74.5Confident111 Ų11185.3 Ų85.372%0.72146%0.458SS*.PPolyproline II helixtrans-58.3145171.7-23.634.3000111.8Y392 T741Y392-P739 VanDerWaalsContact OH-C 3.27Å; P739-T741 PolarHBondContact O-N 3.18Å
740F92.1Very high74.3Confident117 Ų11787.8 Ų87.851%0.51346%0.459SS..PPolyproline II helixtrans-66131.8176.3174.7-95.1000109.6V385 Y392V385-F740 HydrophobicContact CG1-CE2 4.17Å; V385-F740 HydrophobicContact CG1-CZ 4.28Å; Y392-F740 HydrophobicContact CE2-CD2 4.48Å; Y392-F740 VanDerWaalsContact OH-CA 3.29Å; Y392-F740 WeakPolarHBondContact OH-CA 3.32Å; Y392-F740 PolarHBondContact OH-N 3.42Å
741T91.3Very high73.8Confident69 Ų6984.5 Ų84.542%0.42344%0.443SS..  trans-132.6141.5173.362.10000109P739P739-T741 PolarHBondContact O-N 3.18Å
742Y92.4Very high73.3Confident94 Ų9488.7 Ų88.737%0.36946%0.46SS..  trans-142.7120.1168.3-176.3-108.8000106.7E383 V385 G744 F745E383-Y742 HydrophobicContact CB-CE2 4.16Å; E383-Y742 HydrophobicContact CG-CD2 4.13Å; E383-Y742 HydrophobicContact CG-CE2 4.02Å; V385-Y742 HydrophobicContact CG2-CD2 4.15Å; V385-Y742 HydrophobicContact CG2-CE2 3.7Å; Y742-G744 VanDerWaalsContact C-N 3.35Å; Y742-F745 HydrophobicContact CE1-CE2 4.33Å
743N86.9Confident72.1Confident57 Ų5794.8 Ų94.831%0.30548%0.482SS..  trans-99.37-176.5-52.5-93.5000111.4E383 R412E383-N743 PolarHBondContact OE1-N 2.87Å; E383-N743 VanDerWaalsContact OE1-N 3.13Å; E383-N743 PolarHBondContact OE1-ND2 3.12Å; E383-N743 VanDerWaalsContact OE1-ND2 3.1Å; E383-N743 VanDerWaalsContact OE2-C 3.24Å; E383-N743 WeakPolarHBondContact OE2-CA 3.42Å; E383-N743 WeakPolarHBondContact OE2-CB 3.4Å; E383-N743 PolarHBondContact OE2-N 3.19Å; R412-N743 PolarHBondContact NH1-OD1 3.06Å
744G70.6Confident70.5Confident17 Ų17105.2 Ų105.218%0.17552%0.518CS..THydrogen-bonded Turntrans-53162-158.800000116.3E383 Y742E383-G744 WeakPolarHBondContact OE2-CA 3.5Å; E383-G744 PolarHBondContact OE2-N 3.35Å; Y742-G744 VanDerWaalsContact C-N 3.35Å
745F80.2Confident69.2Low156 Ų156111.7 Ų111.768%0.68454%0.535SS*.THydrogen-bonded Turntrans790.9-174.2-43.2-74.4000116.3Y742 G747 T748Y742-F745 HydrophobicContact CE1-CE2 4.33Å; F745-G747 PolarHBondContact O-N 2.84Å; F745-T748 HydrophobicContact CB-CG2 4.46Å; F745-T748 HydrophobicContact CD1-CG2 4.43Å; F745-T748 PolarHBondContact O-OG1 3.47Å
746E71.1Confident67.2Low111 Ų111119 Ų11952%0.51956%0.562SS.*THydrogen-bonded Turntrans-66.7128.1161.9-68.5-176.2167.800109.7R412 T748R412-E746 IonicContact CZ-OE2 3.15Å; R412-E746 IonicContact NE-OE2 2.62Å; R412-E746 PolarHBondContact NE-OE2 2.77Å; R412-E746 IonicContact NH2-OE1 2.77Å; R412-E746 IonicContact NH2-OE2 2.9Å; R412-E746 PolarHBondContact NH2-OE2 3.49Å; E746-T748 PolarHBondContact O-N 3.19Å
747G61.7Low65.4Low32 Ų32122.3 Ų122.333%0.3357%0.571SS.*THydrogen-bonded Turntrans81.81.3176.900000116.7F745F745-G747 PolarHBondContact O-N 2.84Å
748T73.1Confident63Low48 Ų48121.6 Ų121.629%0.29458%0.577SS.*  trans-68.1148.2170.458.20000110.9F745 E746 K750F745-T748 HydrophobicContact CB-CG2 4.46Å; F745-T748 HydrophobicContact CD1-CG2 4.43Å; F745-T748 PolarHBondContact O-OG1 3.47Å; E746-T748 PolarHBondContact O-N 3.19Å; T748-K750 PolarHBondContact O-N 3.35Å
749M63.4Low60.5Low74 Ų74121.9 Ų121.937%0.36559%0.589SS.*  trans-55.4129.1175.5-67.7-170.4-67.500110.6F380 F751F380-M749 HydrophobicContact CE1-CE 3.99Å; F380-M749 HydrophobicContact CZ-CE 4.37Å; M749-F751 HydrophobicContact CB-CD2 4.48Å; M749-F751 HydrophobicContact CB-CE2 3.79Å; M749-F751 HydrophobicContact CB-CZ 3.96Å; M749-F751 HydrophobicContact CE-CE2 4.29Å; M749-F751 HydrophobicContact CE-CZ 3.92Å; M749-F751 HydrophobicContact SD-CZ 3.95Å
750K64.3Low57.7Low167 Ų167125.6 Ų125.673%0.72660%0.596SS**  trans-114.1112.7175.9-67.1-179.7-177.9177.90107.6T748T748-K750 PolarHBondContact O-N 3.35Å
751F53.3Low54.7Low90 Ų90125 Ų12540%0.39561%0.607SS.*  trans-86.8-7.5-175.7-68.6-77.1000114.4Y167 F171 M749Y167-F751 HydrophobicContact CD2-CE1 4.12Å; Y167-F751 HydrophobicContact CG-CE1 4.05Å; F171-F751 HydrophobicContact CD2-CD1 4.43Å; F171-F751 AromaticContact CE2-CD1 3.81Å; F171-F751 HydrophobicContact CE2-CD1 3.81Å; F171-F751 HydrophobicContact CE2-CE1 4.13Å; F171-F751 HydrophobicContact CE2-CG 4.36Å; M749-F751 HydrophobicContact CB-CD2 4.48Å; M749-F751 HydrophobicContact CB-CE2 3.79Å; M749-F751 HydrophobicContact CB-CZ 3.96Å; M749-F751 HydrophobicContact CE-CE2 4.29Å; M749-F751 HydrophobicContact CE-CZ 3.92Å; M749-F751 HydrophobicContact SD-CZ 3.95Å
752E52.7Low52Low167 Ų167131.3 Ų131.378%0.7863%0.631SS**SBendtrans-180163.2161.2-109.2171.7-165.300111.3R754E752-R754 PolarHBondContact O-N 3.14Å
753E36.6Very low49.1Very low181 Ų181135.4 Ų135.485%0.84667%0.674SS**  trans-56105.6166.8-82.3-170.5152.800108.9R755E753-R755 PolarHBondContact O-N 3.17Å
754R34.2Very low47.2Very low245 Ų245139.3 Ų139.393%0.92569%0.692SS**  trans-53108.9163.2-78.8-174.7178.9-170-1.4107E752 K756E752-R754 PolarHBondContact O-N 3.14Å; R754-K756 PolarHBondContact O-N 3.36Å
755R37.6Very low46Very low204 Ų204145.7 Ų145.777%0.7772%0.719SS**  trans-17.1114.2169.6-67.9175.4177.8165.72110.1K194 E753 K757K194-R755 PolarHBondContact O-NH1 2.82Å; E753-R755 PolarHBondContact O-N 3.17Å; R755-K757 PolarHBondContact O-N 3.01Å
756K27.7Very low44.1Very low197 Ų197145.2 Ų145.286%0.85772%0.721SS**  trans-41.6111.3166.7-78.9179.1178.51740107R754 S758R754-K756 PolarHBondContact O-N 3.36Å; K756-S758 PolarHBondContact O-N 3.1Å
757K33Very low42.5Very low200 Ų200147.2 Ų147.287%0.8773%0.733SS**  trans-58114.4161.4-80.6-174.7174.6-176.60104.5R755R755-K757 PolarHBondContact O-N 3.01Å
758S28.7Very low41.3Very low100 Ų100154.4 Ų154.470%0.69976%0.758SS**  trans-47.9135.9161.925.40000107.5K756 Q760K756-S758 PolarHBondContact O-N 3.1Å; S758-Q760 PolarHBondContact O-N 2.97Å
759P30.4Very low39.2Very low123 Ų123161.5 Ų161.580%0.79979%0.789SS**  trans-60.8118175.8-0.311.3000106.5S761P759-S761 PolarHBondContact O-N 3.05Å
760Q29.7Very low37.5Very low189 Ų189167.7 Ų167.788%0.88382%0.82SS**  trans-58.1113.8161.8-88.4178.8-33.800106.1S758 Q762S758-Q760 PolarHBondContact O-N 2.97Å; Q760-Q762 PolarHBondContact O-N 2.88Å; Q760-Q762 VanDerWaalsContact O-N 3.12Å
761S30.3Very low35.4Very low104 Ų104167.8 Ų167.873%0.72783%0.827SS**  trans-54114.2165.549.60000107.9P759 S763P759-S761 PolarHBondContact O-N 3.05Å; S761-S763 PolarHBondContact O-N 3.44Å
762Q33Very low33.9Very low201 Ų201174.3 Ų174.394%0.93986%0.863SS**  trans-66.8112.2153.9-74.7179-11.600106.7Q760Q760-Q762 PolarHBondContact O-N 2.88Å; Q760-Q762 VanDerWaalsContact O-N 3.12Å
763S33Very low32.2Very low180 Ų180174.9 Ų174.9100%1.25987%0.87SS**  trans-128.90153.964.20000107.3S761S761-S763 PolarHBondContact O-N 3.44Å

Retrieved 763 of 763 residues in 1937 ms (Link to these results)

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