G4VLG3_SCHMA Loading...

Venom allergen-like (VAL) 18 protein

AlphaFold DB , UniProt , Accession G4VLG3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 194 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
1M57Low70.5Confident229 Ų229140.6 Ų140.6100%1.12865%0.649SS**  030-70.9167.386.400114.8
2N60.4Low72Confident110 Ų110137 Ų13759%0.58864%0.637SS**  trans-84-29.6-175.1-95.6-1.3000116.2N4 R5 Y6N2-N4 VanDerWaalsContact C-N 3.3Å; N2-N4 PolarHBondContact O-N 3.29Å; N2-R5 PolarHBondContact O-N 2.93Å; N2-Y6 WeakPolarHBondContact O-CD2 3.4Å
3N62Low73.2Confident135 Ų135131.4 Ų131.472%0.72261%0.613SS**Hα-helixtrans-63.9-29.6-173.1-73.8-1.1000114.6T7N3-T7 PolarHBondContact O-N 2.69Å; N3-T7 PolarHBondContact O-OG1 3.28Å
4N70.6Confident74.3Confident106 Ų106128.6 Ų128.657%0.56760%0.603SS**Hα-helixtrans-71-33.6-179.2-161.7-3.9000112N2 K8N2-N4 VanDerWaalsContact C-N 3.3Å; N2-N4 PolarHBondContact O-N 3.29Å; N4-K8 WeakPolarHBondContact O-CG 3.38Å; N4-K8 PolarHBondContact O-N 3.13Å; N4-K8 VanDerWaalsContact O-N 3.14Å
5R67.4Low75.3Confident198 Ų198125.5 Ų125.575%0.74759%0.591SS**Hα-helixtrans-67.9-43.1176.9-70.5-166.8-173.7-169.53.6111.8N2 T7 K8 Y9N2-R5 PolarHBondContact O-N 2.93Å; R5-T7 PolarHBondContact O-N 3.37Å; R5-K8 PolarHBondContact O-N 3.43Å; R5-Y9 WeakPolarHBondContact O-CB 3.31Å; R5-Y9 PolarHBondContact O-N 3.29Å
6Y67.7Low76.3Confident151 Ų151123.2 Ų123.259%0.59258%0.582SS**Hα-helixtrans-62.4-41.9176.7-78.6-78.5000112.3N2 Y9 N10N2-Y6 WeakPolarHBondContact O-CD2 3.4Å; Y6-Y9 PolarHBondContact O-N 3.19Å; Y6-N10 PolarHBondContact O-N 3.08Å; Y6-N10 PolarHBondContact O-ND2 2.01Å
7T73.7Confident76.9Confident86 Ų86121.4 Ų121.453%0.52858%0.577SS.*Hα-helixtrans-63.9-44.8179-49.30000111.2N3 R5 Y9 N10 Y11N3-T7 PolarHBondContact O-N 2.69Å; N3-T7 PolarHBondContact O-OG1 3.28Å; R5-T7 PolarHBondContact O-N 3.37Å; T7-Y9 PolarHBondContact O-N 2.81Å; T7-N10 PolarHBondContact O-N 3.22Å; T7-Y11 PolarHBondContact O-N 3.34Å; T7-Y11 VanDerWaalsContact O-N 3.08Å
8K76.4Confident77.3Confident134 Ų134122.1 Ų122.158%0.58358%0.577SS**Hα-helixtrans-62.6-41.7175.4-72.8-175.1178.3-170.60112.8N4 R5 Y11 I12N4-K8 WeakPolarHBondContact O-CG 3.38Å; N4-K8 PolarHBondContact O-N 3.13Å; N4-K8 VanDerWaalsContact O-N 3.14Å; R5-K8 PolarHBondContact O-N 3.43Å; K8-Y11 PolarHBondContact O-N 3.43Å; K8-I12 WeakPolarHBondContact O-CG1 3.15Å; K8-I12 PolarHBondContact O-N 3.07Å
9Y79.8Confident77.6Confident150 Ų150122.4 Ų122.459%0.58858%0.576SS**Hα-helixtrans-64.6-44.8179.4-172-103.8000112.1R5 Y6 T7 Y11 I12 I13R5-Y9 WeakPolarHBondContact O-CB 3.31Å; R5-Y9 PolarHBondContact O-N 3.29Å; Y6-Y9 PolarHBondContact O-N 3.19Å; T7-Y9 PolarHBondContact O-N 2.81Å; Y9-Y11 VanDerWaalsContact C-N 3.31Å; Y9-Y11 PolarHBondContact O-N 3.29Å; Y9-I12 PolarHBondContact O-N 3.08Å; Y9-I13 HydrophobicContact CD1-CD1 3.72Å; Y9-I13 HydrophobicContact CE1-CD1 3.28Å; Y9-I13 HydrophobicContact CE1-CG1 4.26Å; Y9-I13 PolarHBondContact O-N 2.89Å; Y9-I13 VanDerWaalsContact O-N 3.07Å
10N78.1Confident77.8Confident88 Ų88121.2 Ų121.247%0.47157%0.573SS.*Hα-helixtrans-61-40174.6-78.1-68.5000112Y6 T7 I12 I13 I14Y6-N10 PolarHBondContact O-N 3.08Å; Y6-N10 PolarHBondContact O-ND2 2.01Å; T7-N10 PolarHBondContact O-N 3.22Å; N10-I12 PolarHBondContact O-N 3.03Å; N10-I13 PolarHBondContact O-N 3.17Å; N10-I14 WeakPolarHBondContact O-CG1 3.48Å; N10-I14 PolarHBondContact O-N 3Å
11Y82.9Confident77.8Confident160 Ų160119.6 Ų119.663%0.62757%0.567SS**Hα-helixtrans-62.3-42.4176.9-127.7-89.4000112.6T7 K8 Y9 I14 I15T7-Y11 PolarHBondContact O-N 3.34Å; T7-Y11 VanDerWaalsContact O-N 3.08Å; K8-Y11 PolarHBondContact O-N 3.43Å; Y9-Y11 VanDerWaalsContact C-N 3.31Å; Y9-Y11 PolarHBondContact O-N 3.29Å; Y11-I14 PolarHBondContact O-N 2.89Å; Y11-I15 HydrophobicContact CD1-CD1 4.19Å; Y11-I15 WeakPolarHBondContact O-CG1 3.5Å; Y11-I15 PolarHBondContact O-N 3.4Å; Y11-I15 VanDerWaalsContact O-N 3.07Å
12I87.7Confident78.6Confident97 Ų97113.6 Ų113.650%0.49754%0.538SS..Hα-helixtrans-64.2-42177.1-68.6166.2000110.8K8 Y9 N10 I14 I15 I16K8-I12 WeakPolarHBondContact O-CG1 3.15Å; K8-I12 PolarHBondContact O-N 3.07Å; Y9-I12 PolarHBondContact O-N 3.08Å; N10-I12 PolarHBondContact O-N 3.03Å; I12-I14 PolarHBondContact O-N 3.41Å; I12-I15 PolarHBondContact O-N 3.41Å; I12-I16 HydrophobicContact CG2-CD1 3.76Å; I12-I16 HydrophobicContact CG2-CG1 4.43Å; I12-I16 VanDerWaalsContact O-CG1 3.29Å; I12-I16 WeakPolarHBondContact O-CG1 3.42Å; I12-I16 PolarHBondContact O-N 2.85Å
13I88.4Confident79.1Confident64 Ų64114 Ų11433%0.32854%0.539SS..Hα-helixtrans-61.5-44.8176.5-71.6175000111.2Y9 N10 I15 I16 L17Y9-I13 HydrophobicContact CD1-CD1 3.72Å; Y9-I13 HydrophobicContact CE1-CD1 3.28Å; Y9-I13 HydrophobicContact CE1-CG1 4.26Å; Y9-I13 PolarHBondContact O-N 2.89Å; Y9-I13 VanDerWaalsContact O-N 3.07Å; N10-I13 PolarHBondContact O-N 3.17Å; I13-I15 VanDerWaalsContact C-N 3.35Å; I13-I15 PolarHBondContact O-N 3.44Å; I13-I16 PolarHBondContact O-N 2.96Å; I13-L17 HydrophobicContact CG2-CD1 3.85Å; I13-L17 HydrophobicContact CG2-CG 4.29Å; I13-L17 WeakPolarHBondContact O-CB 3.25Å; I13-L17 VanDerWaalsContact O-CG 3.32Å; I13-L17 WeakPolarHBondContact O-CG 3.32Å; I13-L17 PolarHBondContact O-N 3.4Å
14I88Confident79.5Confident92 Ų92110.2 Ų110.247%0.47252%0.523SS..Hα-helixtrans-61.1-44.7178.7-68.4166.9000110.6N10 Y11 I12 I16 L17 F18N10-I14 WeakPolarHBondContact O-CG1 3.48Å; N10-I14 PolarHBondContact O-N 3Å; Y11-I14 PolarHBondContact O-N 2.89Å; I12-I14 PolarHBondContact O-N 3.41Å; I14-I16 PolarHBondContact O-N 2.93Å; I14-L17 PolarHBondContact O-N 3.21Å; I14-F18 HydrophobicContact CG2-CD2 3.88Å; I14-F18 HydrophobicContact CG2-CE2 4.06Å; I14-F18 WeakPolarHBondContact O-CD2 3.39Å; I14-F18 PolarHBondContact O-N 2.69Å
15I89.3Confident79.3Confident82 Ų82112.6 Ų112.642%0.42153%0.531SS..Hα-helixtrans-61.1-45.6177-70171.2000110.9Y11 I12 I13 L17 F18 F19Y11-I15 HydrophobicContact CD1-CD1 4.19Å; Y11-I15 WeakPolarHBondContact O-CG1 3.5Å; Y11-I15 PolarHBondContact O-N 3.4Å; Y11-I15 VanDerWaalsContact O-N 3.07Å; I12-I15 PolarHBondContact O-N 3.41Å; I13-I15 VanDerWaalsContact C-N 3.35Å; I13-I15 PolarHBondContact O-N 3.44Å; I15-L17 VanDerWaalsContact C-N 3.34Å; I15-L17 PolarHBondContact O-N 3.33Å; I15-F18 PolarHBondContact O-N 3.05Å; I15-F19 HydrophobicContact CG2-CD2 3.64Å; I15-F19 HydrophobicContact CG2-CE2 3.66Å; I15-F19 VanDerWaalsContact O-CD2 3.3Å; I15-F19 WeakPolarHBondContact O-CD2 3.5Å; I15-F19 PolarHBondContact O-N 2.78Å
16I90.8Very high79.1Confident89 Ų89107.3 Ų107.346%0.45652%0.523SS..Hα-helixtrans-61.2-43.6177.7-69.5168.7000110.8I12 I13 I14 F18 F19 I20I12-I16 HydrophobicContact CG2-CD1 3.76Å; I12-I16 HydrophobicContact CG2-CG1 4.43Å; I12-I16 VanDerWaalsContact O-CG1 3.29Å; I12-I16 WeakPolarHBondContact O-CG1 3.42Å; I12-I16 PolarHBondContact O-N 2.85Å; I13-I16 PolarHBondContact O-N 2.96Å; I14-I16 PolarHBondContact O-N 2.93Å; I16-F18 VanDerWaalsContact C-N 3.35Å; I16-F18 PolarHBondContact O-N 3.18Å; I16-F19 PolarHBondContact O-N 2.93Å; I16-I20 HydrophobicContact CG2-CD1 3.71Å; I16-I20 HydrophobicContact CG2-CG1 4.33Å; I16-I20 VanDerWaalsContact O-CG1 3.26Å; I16-I20 WeakPolarHBondContact O-CG1 3.28Å; I16-I20 PolarHBondContact O-N 3.21Å
17L87.3Confident78.9Confident93 Ų93108.3 Ų108.349%0.48753%0.531SS..Hα-helixtrans-62.4-41.4176.5-71.4172.1000111.6I13 I14 I15 I20 I21I13-L17 HydrophobicContact CG2-CD1 3.85Å; I13-L17 HydrophobicContact CG2-CG 4.29Å; I13-L17 WeakPolarHBondContact O-CB 3.25Å; I13-L17 VanDerWaalsContact O-CG 3.32Å; I13-L17 WeakPolarHBondContact O-CG 3.32Å; I13-L17 PolarHBondContact O-N 3.4Å; I14-L17 PolarHBondContact O-N 3.21Å; I15-L17 VanDerWaalsContact C-N 3.34Å; I15-L17 PolarHBondContact O-N 3.33Å; L17-I20 PolarHBondContact O-N 2.86Å; L17-I21 WeakPolarHBondContact O-CD1 3.19Å; L17-I21 WeakPolarHBondContact O-CG1 3.41Å; L17-I21 PolarHBondContact O-N 2.92Å
18F84.6Confident78.5Confident133 Ų133113 Ų11358%0.58354%0.543SS*.Hα-helixtrans-61.2-44.7173.2-97.9-87.4000112.1I14 I15 I16 I20 I21 I22I14-F18 HydrophobicContact CG2-CD2 3.88Å; I14-F18 HydrophobicContact CG2-CE2 4.06Å; I14-F18 WeakPolarHBondContact O-CD2 3.39Å; I14-F18 PolarHBondContact O-N 2.69Å; I15-F18 PolarHBondContact O-N 3.05Å; I16-F18 VanDerWaalsContact C-N 3.35Å; I16-F18 PolarHBondContact O-N 3.18Å; F18-I20 PolarHBondContact O-N 3.21Å; F18-I21 PolarHBondContact O-N 2.73Å; F18-I22 VanDerWaalsContact O-CG1 3.29Å; F18-I22 WeakPolarHBondContact O-CG1 3.45Å; F18-I22 PolarHBondContact O-N 3.27Å
19F82.2Confident78.1Confident129 Ų129111.9 Ų111.957%0.56654%0.544SS*.Hα-helixtrans-63.2-41175.6-88.6-75.9000112.4I15 I16 I21 I22 I23I15-F19 HydrophobicContact CG2-CD2 3.64Å; I15-F19 HydrophobicContact CG2-CE2 3.66Å; I15-F19 VanDerWaalsContact O-CD2 3.3Å; I15-F19 WeakPolarHBondContact O-CD2 3.5Å; I15-F19 PolarHBondContact O-N 2.78Å; I16-F19 PolarHBondContact O-N 2.93Å; F19-I21 VanDerWaalsContact C-N 3.32Å; F19-I21 PolarHBondContact O-N 3.1Å; F19-I22 PolarHBondContact O-N 3.32Å; F19-I23 WeakPolarHBondContact O-CB 3.13Å; F19-I23 WeakPolarHBondContact O-CD1 3.38Å; F19-I23 WeakPolarHBondContact O-CG1 3.48Å; F19-I23 PolarHBondContact O-N 3.46Å
20I80.8Confident78.3Confident98 Ų98114 Ų11450%0.50356%0.556SS.*Hα-helixtrans-62.9-41.1175.5-68.1166.9000110.4I16 L17 F18 I23 S24I16-I20 HydrophobicContact CG2-CD1 3.71Å; I16-I20 HydrophobicContact CG2-CG1 4.33Å; I16-I20 VanDerWaalsContact O-CG1 3.26Å; I16-I20 WeakPolarHBondContact O-CG1 3.28Å; I16-I20 PolarHBondContact O-N 3.21Å; L17-I20 PolarHBondContact O-N 2.86Å; F18-I20 PolarHBondContact O-N 3.21Å; I20-I23 PolarHBondContact O-N 3.46Å; I20-S24 VanDerWaalsContact O-CB 3.25Å; I20-S24 WeakPolarHBondContact O-CB 3.24Å; I20-S24 PolarHBondContact O-N 3.22Å; I20-S24 PolarHBondContact O-OG 2.92Å
21I78.2Confident78.9Confident88 Ų88111.8 Ų111.845%0.45154%0.544SS..Hα-helixtrans-63-44.6175.9-68.5164.1000110.5L17 F18 F19 S24 H25L17-I21 WeakPolarHBondContact O-CD1 3.19Å; L17-I21 WeakPolarHBondContact O-CG1 3.41Å; L17-I21 PolarHBondContact O-N 2.92Å; F18-I21 PolarHBondContact O-N 2.73Å; F19-I21 VanDerWaalsContact C-N 3.32Å; F19-I21 PolarHBondContact O-N 3.1Å; I21-S24 WeakPolarHBondContact CA-OG 3.48Å; I21-S24 PolarHBondContact O-N 3.2Å; I21-S24 PolarHBondContact O-OG 2.79Å; I21-H25 PolarHBondContact O-N 3.42Å; I21-H25 PolarHBondContact O-ND1 2.02Å
22I74.8Confident79.5Confident102 Ų102107.8 Ų107.852%0.52354%0.537SS..Hα-helixtrans-63-46177.4-67.4167000111.1F18 F19 S24 H25 C26F18-I22 VanDerWaalsContact O-CG1 3.29Å; F18-I22 WeakPolarHBondContact O-CG1 3.45Å; F18-I22 PolarHBondContact O-N 3.27Å; F19-I22 PolarHBondContact O-N 3.32Å; I22-S24 VanDerWaalsContact C-N 3.3Å; I22-S24 PolarHBondContact O-N 3.24Å; I22-H25 PolarHBondContact O-N 2.93Å; I22-C26 PolarHBondContact O-N 3.3Å
23I70.5Confident79.9Confident118 Ų118109.8 Ų109.861%0.60554%0.542SS*.Hα-helixtrans-63.4-38.8177.3-65.5163.8000110.5F19 I20 H25 C26F19-I23 WeakPolarHBondContact O-CB 3.13Å; F19-I23 WeakPolarHBondContact O-CD1 3.38Å; F19-I23 WeakPolarHBondContact O-CG1 3.48Å; F19-I23 PolarHBondContact O-N 3.46Å; I20-I23 PolarHBondContact O-N 3.46Å; I23-H25 VanDerWaalsContact C-N 3.34Å; I23-H25 PolarHBondContact O-N 2.7Å; I23-C26 PolarHBondContact O-N 3.38Å
24S69.9Low80.4Confident56 Ų56110.4 Ų110.439%0.39254%0.544SS..Hα-helixtrans-66.9-33.1178.274.90000113.1I20 I21 I22I20-S24 VanDerWaalsContact O-CB 3.25Å; I20-S24 WeakPolarHBondContact O-CB 3.24Å; I20-S24 PolarHBondContact O-N 3.22Å; I20-S24 PolarHBondContact O-OG 2.92Å; I21-S24 WeakPolarHBondContact CA-OG 3.48Å; I21-S24 PolarHBondContact O-N 3.2Å; I21-S24 PolarHBondContact O-OG 2.79Å; I22-S24 VanDerWaalsContact C-N 3.3Å; I22-S24 PolarHBondContact O-N 3.24Å
25H66.7Low80.9Confident156 Ų156106.2 Ų106.272%0.72252%0.523SS*.Hα-helixtrans-77.9-23.7175.1-78.674.9000112.6I21 I22 I23 K27I21-H25 PolarHBondContact O-N 3.42Å; I21-H25 PolarHBondContact O-ND1 2.02Å; I22-H25 PolarHBondContact O-N 2.93Å; I23-H25 VanDerWaalsContact C-N 3.34Å; I23-H25 PolarHBondContact O-N 2.7Å; H25-K27 PolarHBondContact O-N 3.07Å
26C63Low81.3Confident88 Ų88108.9 Ų108.960%0.59553%0.528SS*.THydrogen-bonded Turntrans-9038.8176.6-156.40000112.7I22 I23 K28I22-C26 PolarHBondContact O-N 3.3Å; I23-C26 PolarHBondContact O-N 3.38Å; C26-K28 VanDerWaalsContact C-N 3.32Å; C26-K28 PolarHBondContact O-N 3.21Å
27K63.5Low81.7Confident172 Ų172108.2 Ų108.275%0.74852%0.522SS*.  trans-76.690.2164.8-72.9-178.5-177.3179.10107.7H25 L29H25-K27 PolarHBondContact O-N 3.07Å; K27-L29 PolarHBondContact O-N 2.66Å
28K66Low82.2Confident183 Ų183103.8 Ų103.880%0.79650%0.499SS*.  trans-49.2117.2168.5-72.2-171177.1-173.50108.2C26 K30C26-K28 VanDerWaalsContact C-N 3.32Å; C26-K28 PolarHBondContact O-N 3.21Å; K28-K30 PolarHBondContact O-N 2.89Å
29L68.2Low82.8Confident112 Ų11298.6 Ų98.659%0.58648%0.476SS*.  trans-58.8110.2179.2-17965.9000108.4K27 L31K27-L29 PolarHBondContact O-N 2.66Å; L29-L31 HydrophobicContact CD2-CD2 4.2Å; L29-L31 HydrophobicContact CG-CD2 4.37Å; L29-L31 PolarHBondContact O-N 3.37Å
30K84.1Confident83.6Confident194 Ų19495.1 Ų95.184%0.84346%0.462SS*.  trans-86.9108.5174-71.1-173.8179.5-178.80108.1K28K28-K30 PolarHBondContact O-N 2.89Å
31L90.3Very high84.4Confident41 Ų4191.7 Ų91.722%0.21545%0.445CS..  trans-64.1147.3173.5-59.9179.6000110.7L29 V35 R36 W68L29-L31 HydrophobicContact CD2-CD2 4.2Å; L29-L31 HydrophobicContact CG-CD2 4.37Å; L29-L31 PolarHBondContact O-N 3.37Å; L31-V35 HydrophobicContact CB-CG1 4.35Å; L31-V35 HydrophobicContact CD1-CG1 4.32Å; L31-R36 HydrophobicContact CB-CB 4.31Å; L31-W68 HydrophobicContact CD1-CD2 3.93Å; L31-W68 HydrophobicContact CD1-CE3 3.98Å; L31-W68 HydrophobicContact CD1-CH2 4.23Å; L31-W68 HydrophobicContact CD1-CZ2 4.17Å; L31-W68 HydrophobicContact CD1-CZ3 4.14Å; L31-W68 HydrophobicContact CD2-CD2 4.16Å; L31-W68 VanDerWaalsContact CD2-CE2 3.48Å; L31-W68 HydrophobicContact CD2-CH2 4.4Å; L31-W68 HydrophobicContact CD2-CZ2 3.61Å
32P94.9Very high85.4Confident76 Ų7687.6 Ų87.649%0.49442%0.423SS..  trans-51.6150.6167.2-24.934.1000111.3E34 V35 R36P32-E34 VanDerWaalsContact C-N 3.28Å; P32-E34 PolarHBondContact O-N 3.43Å; P32-V35 HydrophobicContact CB-CB 4.28Å; P32-V35 HydrophobicContact CB-CG2 4.08Å; P32-V35 HydrophobicContact CG-CB 4.47Å; P32-V35 HydrophobicContact CG-CG2 4.14Å; P32-V35 PolarHBondContact O-N 3.05Å; P32-R36 WeakPolarHBondContact O-CB 3.48Å; P32-R36 PolarHBondContact O-N 3Å
33K96.9Very high86.4Confident139 Ų13984.8 Ų84.860%0.60441%0.407SS*.Hα-helixtrans-56.4-45.9-174.2179.5-170.2170.3-167.30111.3R36 E37K33-R36 PolarHBondContact O-N 3.46Å; K33-E37 PolarHBondContact O-N 3.02Å
34E98.3Very high87.7Confident77 Ų7785.5 Ų85.536%0.3640%0.403SS..Hα-helixtrans-64-44.3-178.5-65.673.2-160.400111.1P32 E37 V38 I111 V154 F161P32-E34 VanDerWaalsContact C-N 3.28Å; P32-E34 PolarHBondContact O-N 3.43Å; E34-E37 WeakPolarHBondContact O-CB 3.31Å; E34-E37 PolarHBondContact O-N 3.27Å; E34-V38 WeakPolarHBondContact O-CG2 3.41Å; E34-V38 PolarHBondContact O-N 2.77Å; E34-V38 VanDerWaalsContact O-N 3.1Å; E34-I111 HydrophobicContact CB-CD1 3.55Å; E34-I111 HydrophobicContact CG-CD1 3.76Å; E34-V154 HydrophobicContact CB-CB 3.98Å; E34-V154 HydrophobicContact CB-CG1 3.92Å; E34-V154 HydrophobicContact CB-CG2 4.23Å; E34-V154 HydrophobicContact CG-CG1 4.49Å; E34-F161 HydrophobicContact CG-CE1 4.48Å
35V98.6Very high89Confident5 Ų584.1 Ų84.13%0.0339%0.39CS..Hα-helixtrans-66-40.6177.2175.70000111.2L31 P32 E37 V38 F39 W68 V154L31-V35 HydrophobicContact CB-CG1 4.35Å; L31-V35 HydrophobicContact CD1-CG1 4.32Å; P32-V35 HydrophobicContact CB-CB 4.28Å; P32-V35 HydrophobicContact CB-CG2 4.08Å; P32-V35 HydrophobicContact CG-CB 4.47Å; P32-V35 HydrophobicContact CG-CG2 4.14Å; P32-V35 PolarHBondContact O-N 3.05Å; V35-E37 VanDerWaalsContact C-N 3.3Å; V35-E37 PolarHBondContact O-N 3.03Å; V35-V38 PolarHBondContact O-N 2.91Å; V35-F39 PolarHBondContact O-N 3.43Å; V35-W68 HydrophobicContact CG1-CH2 3.18Å; V35-W68 HydrophobicContact CG1-CZ2 3.76Å; V35-W68 HydrophobicContact CG1-CZ3 4Å; V35-V154 HydrophobicContact CG2-CB 4.46Å; V35-V154 HydrophobicContact CG2-CG2 4.16Å
36R97.7Very high90.5Very high138 Ų13877 Ų7752%0.52136%0.357SS..Hα-helixtrans-61.9-38.8174.6-176.9173.461105.12.9111.5L31 P32 K33 F39 Q40L31-R36 HydrophobicContact CB-CB 4.31Å; P32-R36 WeakPolarHBondContact O-CB 3.48Å; P32-R36 PolarHBondContact O-N 3Å; K33-R36 PolarHBondContact O-N 3.46Å; R36-F39 PolarHBondContact O-N 2.66Å; R36-Q40 HydrophobicContact CG-CG 4.39Å; R36-Q40 WeakPolarHBondContact O-CB 3.29Å; R36-Q40 WeakPolarHBondContact O-CG 3.09Å; R36-Q40 PolarHBondContact O-N 3.15Å
37E98.5Very high92Very high74 Ų7474.7 Ų74.735%0.34634%0.338SS..Hα-helixtrans-61.6-46.9175.2-175.1179.9157.400111.4K33 E34 V35 F39 Q40 L41 I111K33-E37 PolarHBondContact O-N 3.02Å; E34-E37 WeakPolarHBondContact O-CB 3.31Å; E34-E37 PolarHBondContact O-N 3.27Å; V35-E37 VanDerWaalsContact C-N 3.3Å; V35-E37 PolarHBondContact O-N 3.03Å; E37-F39 PolarHBondContact O-N 2.85Å; E37-Q40 PolarHBondContact O-N 3.1Å; E37-L41 HydrophobicContact CG-CD1 4.18Å; E37-L41 WeakPolarHBondContact O-CG 3.27Å; E37-L41 PolarHBondContact O-N 3.21Å; E37-I111 HydrophobicContact CB-CG2 4.38Å; E37-I111 HydrophobicContact CG-CG2 4Å
38V98.8Very high93.5Very high0 Ų066.6 Ų66.60%030%0.303CS..Hα-helixtrans-58.2-47.7175.8177.90000111.5E34 V35 Q40 L41 H42 I111 V115 C152 V154 V163 C165E34-V38 WeakPolarHBondContact O-CG2 3.41Å; E34-V38 PolarHBondContact O-N 2.77Å; E34-V38 VanDerWaalsContact O-N 3.1Å; V35-V38 PolarHBondContact O-N 2.91Å; V38-Q40 VanDerWaalsContact C-N 3.31Å; V38-Q40 PolarHBondContact O-N 3.29Å; V38-L41 PolarHBondContact O-N 2.87Å; V38-H42 PolarHBondContact O-N 3.46Å; V38-H42 VanDerWaalsContact O-N 3.14Å; V38-H42 PolarHBondContact O-ND1 2.74Å; V38-I111 HydrophobicContact CG2-CG2 3.48Å; V38-I111 VanDerWaalsContact CG2-CG2 3.48Å; V38-V115 HydrophobicContact CB-CG2 4.49Å; V38-V115 HydrophobicContact CG1-CG2 4.04Å; V38-V115 HydrophobicContact CG2-CG2 4.35Å; V38-C152 HydrophobicContact CG1-CB 4.05Å; V38-V154 HydrophobicContact CG2-CG2 3.64Å; V38-V163 HydrophobicContact CG1-CG1 4.02Å; V38-V163 HydrophobicContact CG2-CG1 3.62Å; V38-C165 WeakPolarHBondContact CG1-SG 3.45Å
39F98.1Very high95Very high24 Ų2457.9 Ų57.911%0.10527%0.266CS..Hα-helixtrans-62.7-38.9179.6-174.3-109.5000111.9V35 R36 E37 H42 K43 L66 W68 I150V35-F39 PolarHBondContact O-N 3.43Å; R36-F39 PolarHBondContact O-N 2.66Å; E37-F39 PolarHBondContact O-N 2.85Å; F39-H42 WeakPolarHBondContact O-CB 3.2Å; F39-H42 PolarHBondContact O-N 2.81Å; F39-K43 HydrophobicContact CE1-CD 4.35Å; F39-K43 PolarHBondContact O-N 2.8Å; F39-L66 HydrophobicContact CE2-CB 3.84Å; F39-L66 HydrophobicContact CE2-CD1 4.42Å; F39-L66 HydrophobicContact CZ-CB 4.14Å; F39-W68 HydrophobicContact CB-CZ3 4.31Å; F39-W68 AromaticContact CD2-CE3 3.68Å; F39-W68 HydrophobicContact CD2-CE3 3.68Å; F39-W68 HydrophobicContact CD2-CZ3 4.02Å; F39-W68 HydrophobicContact CE2-CE3 4.04Å; F39-W68 HydrophobicContact CG-CE3 4.22Å; F39-W68 HydrophobicContact CG-CZ3 4.41Å; F39-I150 HydrophobicContact CD2-CG2 3.84Å; F39-I150 HydrophobicContact CE2-CG2 3.52Å
40Q97.4Very high96.2Very high57 Ų5753.6 Ų53.627%0.26624%0.241SC..Hα-helixtrans-69.8-36.4177.3-71.5-66.211.300113R36 E37 V38 H42 K43 Y44 Y194R36-Q40 HydrophobicContact CG-CG 4.39Å; R36-Q40 WeakPolarHBondContact O-CB 3.29Å; R36-Q40 WeakPolarHBondContact O-CG 3.09Å; R36-Q40 PolarHBondContact O-N 3.15Å; E37-Q40 PolarHBondContact O-N 3.1Å; V38-Q40 VanDerWaalsContact C-N 3.31Å; V38-Q40 PolarHBondContact O-N 3.29Å; Q40-H42 VanDerWaalsContact C-N 3.29Å; Q40-H42 PolarHBondContact O-N 3.5Å; Q40-K43 PolarHBondContact O-N 3.25Å; Q40-Y44 WeakPolarHBondContact O-CB 3.23Å; Q40-Y44 PolarHBondContact O-N 2.96Å; Q40-Y194 VanDerWaalsContact CD-OXT 3.29Å; Q40-Y194 PolarHBondContact NE2-OXT 3.36Å; Q40-Y194 PolarHBondContact OE1-OXT 3.28Å
41L98.7Very high96.6Very high26 Ų2646.4 Ų46.414%0.13621%0.21CC..Hα-helixtrans-62.7-36173-72.5164.8000111.9E37 V38 Y44 Y45 I111 V115E37-L41 HydrophobicContact CG-CD1 4.18Å; E37-L41 WeakPolarHBondContact O-CG 3.27Å; E37-L41 PolarHBondContact O-N 3.21Å; V38-L41 PolarHBondContact O-N 2.87Å; L41-Y44 PolarHBondContact O-N 3.5Å; L41-Y45 HydrophobicContact CB-CD2 4.49Å; L41-Y45 HydrophobicContact CB-CE2 4.38Å; L41-Y45 WeakPolarHBondContact O-CB 3.42Å; L41-Y45 WeakPolarHBondContact O-CD2 3.49Å; L41-Y45 PolarHBondContact O-N 3.45Å; L41-I111 HydrophobicContact CD1-CG2 4.11Å; L41-V115 HydrophobicContact CB-CB 4.19Å; L41-V115 HydrophobicContact CB-CG1 3.81Å; L41-V115 HydrophobicContact CB-CG2 4.37Å; L41-V115 HydrophobicContact CD1-CB 4.01Å; L41-V115 HydrophobicContact CD1-CG2 3.88Å
42H98.5Very high96.8Very high1 Ų146.3 Ų46.31%0.00521%0.213CC..Hα-helixtrans-63.1-45.1173.3-76.774.7000112.4V38 F39 Q40 Y45 R46 L66 W118 Y167V38-H42 PolarHBondContact O-N 3.46Å; V38-H42 VanDerWaalsContact O-N 3.14Å; V38-H42 PolarHBondContact O-ND1 2.74Å; F39-H42 WeakPolarHBondContact O-CB 3.2Å; F39-H42 PolarHBondContact O-N 2.81Å; Q40-H42 VanDerWaalsContact C-N 3.29Å; Q40-H42 PolarHBondContact O-N 3.5Å; H42-Y45 PolarHBondContact O-N 2.74Å; H42-R46 WeakPolarHBondContact O-CB 2.99Å; H42-R46 WeakPolarHBondContact O-CG 2.95Å; H42-R46 PolarHBondContact O-N 3.33Å; H42-L66 HydrophobicContact CB-CD1 3.6Å; H42-W118 AromaticContact CE1-CZ3 3.88Å; H42-Y167 AromaticContact CD2-CE1 3.84Å; H42-Y167 AromaticContact NE2-CE1 3.56Å; H42-Y167 AromaticContact NE2-CZ 3.54Å; H42-Y167 PolarHBondContact NE2-OH 3.48Å
43K96.7Very high96.8Very high43 Ų4348 Ų4819%0.18721%0.214CC..Hα-helixtrans-59.9-47.5175-70.1-173.2177.6-1750111.3F39 Q40 Y45 R46 N47F39-K43 HydrophobicContact CE1-CD 4.35Å; F39-K43 PolarHBondContact O-N 2.8Å; Q40-K43 PolarHBondContact O-N 3.25Å; K43-Y45 PolarHBondContact O-N 3.1Å; K43-R46 PolarHBondContact O-N 2.89Å; K43-N47 WeakPolarHBondContact O-CB 3.23Å; K43-N47 VanDerWaalsContact O-CG 3.3Å; K43-N47 PolarHBondContact O-N 3.11Å
44Y96.7Very high96.8Very high133 Ų13342.5 Ų42.552%0.52219%0.191SC..Hα-helixtrans-54.9-49.7176.8171.4-97.8000111.8Q40 L41 N47 S48Q40-Y44 WeakPolarHBondContact O-CB 3.23Å; Q40-Y44 PolarHBondContact O-N 2.96Å; L41-Y44 PolarHBondContact O-N 3.5Å; Y44-N47 PolarHBondContact O-N 3.2Å; Y44-S48 PolarHBondContact O-N 3.11Å
45Y98.4Very high96.6Very high28 Ų2843 Ų4311%0.1120%0.2CC..Hα-helixtrans-68.5-39.3-179-74.9-52.1000113.2L41 H42 K43 N47 S48 I49 V115 A116 F119 M142L41-Y45 HydrophobicContact CB-CD2 4.49Å; L41-Y45 HydrophobicContact CB-CE2 4.38Å; L41-Y45 WeakPolarHBondContact O-CB 3.42Å; L41-Y45 WeakPolarHBondContact O-CD2 3.49Å; L41-Y45 PolarHBondContact O-N 3.45Å; H42-Y45 PolarHBondContact O-N 2.74Å; K43-Y45 PolarHBondContact O-N 3.1Å; Y45-N47 VanDerWaalsContact C-N 3.3Å; Y45-N47 PolarHBondContact O-N 3.48Å; Y45-S48 PolarHBondContact O-N 3.3Å; Y45-S48 PolarHBondContact O-OG 3.21Å; Y45-I49 PolarHBondContact O-N 3.07Å; Y45-V115 HydrophobicContact CD2-CG1 4.02Å; Y45-V115 HydrophobicContact CE2-CB 4.48Å; Y45-V115 HydrophobicContact CE2-CG1 3.86Å; Y45-A116 WeakPolarHBondContact OH-CB 3.48Å; Y45-F119 HydrophobicContact CD1-CB 4.17Å; Y45-F119 AromaticContact CD1-CD1 3.23Å; Y45-F119 HydrophobicContact CD1-CD1 3.23Å; Y45-F119 AromaticContact CD1-CD2 3.88Å; Y45-F119 HydrophobicContact CD1-CD2 3.88Å; Y45-F119 AromaticContact CD1-CE1 3.35Å; Y45-F119 HydrophobicContact CD1-CE1 3.35Å; Y45-F119 AromaticContact CD1-CE2 3.99Å; Y45-F119 HydrophobicContact CD1-CE2 3.99Å; Y45-F119 AromaticContact CD1-CG 3.49Å; Y45-F119 HydrophobicContact CD1-CG 3.49Å; Y45-F119 VanDerWaalsContact CD1-CG 3.49Å; Y45-F119 AromaticContact CD1-CZ 3.73Å; Y45-F119 HydrophobicContact CD1-CZ 3.73Å; Y45-F119 HydrophobicContact CD2-CB 4.12Å; Y45-F119 HydrophobicContact CD2-CD2 4.46Å; Y45-F119 HydrophobicContact CD2-CG 4.18Å; Y45-F119 HydrophobicContact CE1-CB 4.24Å; Y45-F119 AromaticContact CE1-CD1 3.4Å; Y45-F119 HydrophobicContact CE1-CD1 3.4Å; Y45-F119 VanDerWaalsContact CE1-CD1 3.4Å; Y45-F119 AromaticContact CE1-CE1 3.8Å; Y45-F119 HydrophobicContact CE1-CE1 3.8Å; Y45-F119 AromaticContact CE1-CG 3.89Å; Y45-F119 HydrophobicContact CE1-CG 3.89Å; Y45-F119 HydrophobicContact CE2-CB 4.18Å; Y45-F119 HydrophobicContact CG-CB 4.11Å; Y45-F119 AromaticContact CG-CD1 3.93Å; Y45-F119 HydrophobicContact CG-CD1 3.93Å; Y45-F119 AromaticContact CG-CD2 3.75Å; Y45-F119 HydrophobicContact CG-CD2 3.75Å; Y45-F119 HydrophobicContact CG-CE1 4.21Å; Y45-F119 HydrophobicContact CG-CE2 4.06Å; Y45-F119 AromaticContact CG-CG 3.66Å; Y45-F119 HydrophobicContact CG-CG 3.66Å; Y45-F119 HydrophobicContact CG-CZ 4.27Å; Y45-M142 HydrophobicContact CD2-CE 3.56Å; Y45-M142 HydrophobicContact CE2-CE 4.34Å; Y45-M142 HydrophobicContact CG-CE 4.21Å
46R97.1Very high96.5Very high7 Ų752.3 Ų52.33%0.02624%0.241CC..Hα-helixtrans-60-40.8171.8-73.2172.177.793.5-1.9111.7H42 K43 I49 R50 M63 S64 M142 K144H42-R46 WeakPolarHBondContact O-CB 2.99Å; H42-R46 WeakPolarHBondContact O-CG 2.95Å; H42-R46 PolarHBondContact O-N 3.33Å; K43-R46 PolarHBondContact O-N 2.89Å; R46-I49 PolarHBondContact O-N 3.35Å; R46-R50 PolarHBondContact O-N 2.79Å; R46-R50 VanDerWaalsContact O-N 3.1Å; R46-M63 HydrophobicContact CB-CE 4.45Å; R46-M63 HydrophobicContact CB-CG 3.95Å; R46-M63 HydrophobicContact CB-SD 3.96Å; R46-M63 HydrophobicContact CG-CG 4.49Å; R46-M63 HydrophobicContact CG-SD 3.93Å; R46-M63 PolarHBondContact NE-SD 3.41Å; R46-M63 VanDerWaalsContact NE-SD 3.37Å; R46-M63 PolarHBondContact NH2-SD 3.43Å; R46-S64 PolarHBondContact NH2-O 3.01Å; R46-M142 WeakPolarHBondContact CG-O 3.31Å; R46-M142 PolarHBondContact NH1-O 3.33Å; R46-K144 PolarHBondContact NH1-O 3.39Å; R46-K144 PolarHBondContact NH2-O 2.87Å
47N94.4Very high96.5Very high38 Ų3846.3 Ų46.320%0.20322%0.219CC..Hα-helixtrans-67.8-36.5175.8-74.7-11.9000112.3K43 Y44 Y45 I49 R50 F51K43-N47 WeakPolarHBondContact O-CB 3.23Å; K43-N47 VanDerWaalsContact O-CG 3.3Å; K43-N47 PolarHBondContact O-N 3.11Å; Y44-N47 PolarHBondContact O-N 3.2Å; Y45-N47 VanDerWaalsContact C-N 3.3Å; Y45-N47 PolarHBondContact O-N 3.48Å; N47-I49 PolarHBondContact O-N 2.87Å; N47-R50 PolarHBondContact O-N 2.69Å; N47-R50 VanDerWaalsContact O-N 3.15Å; N47-F51 HydrophobicContact CB-CD2 3.9Å; N47-F51 HydrophobicContact CB-CE2 3.77Å; N47-F51 WeakPolarHBondContact O-CB 3.18Å; N47-F51 WeakPolarHBondContact O-CD2 3.29Å; N47-F51 WeakPolarHBondContact O-CG 3.39Å; N47-F51 PolarHBondContact O-N 3.32Å
48S96Very high96.4Very high2 Ų243.7 Ų43.71%0.01421%0.208CC..Hα-helixtrans-61.2-33176.476.50000112.6Y44 Y45 Q53 M54 F119Y44-S48 PolarHBondContact O-N 3.11Å; Y45-S48 PolarHBondContact O-N 3.3Å; Y45-S48 PolarHBondContact O-OG 3.21Å; S48-Q53 WeakPolarHBondContact O-CB 3.16Å; S48-Q53 PolarHBondContact O-N 3.37Å; S48-M54 WeakPolarHBondContact OG-CG 3.4Å; S48-F119 WeakPolarHBondContact OG-CZ 3.35Å
49I96.5Very high96.3Very high1 Ų144.3 Ų44.31%0.00521%0.212CC..Hα-helixtrans-69.6-52.8170.7-65.5-68.3000110.3Y45 R46 N47 F51 C52 M54 Q57 P59 A60 M63 F119 Y139 V143 Y178Y45-I49 PolarHBondContact O-N 3.07Å; R46-I49 PolarHBondContact O-N 3.35Å; N47-I49 PolarHBondContact O-N 2.87Å; I49-F51 PolarHBondContact O-N 3.35Å; I49-C52 PolarHBondContact O-N 3.31Å; I49-M54 HydrophobicContact CD1-CB 3.83Å; I49-M54 HydrophobicContact CD1-CG 3.7Å; I49-M54 HydrophobicContact CG1-CG 4.32Å; I49-Q57 HydrophobicContact CD1-CB 3.87Å; I49-Q57 HydrophobicContact CD1-CG 4.37Å; I49-P59 VanDerWaalsContact O-CA 3.31Å; I49-P59 WeakPolarHBondContact O-CA 3.45Å; I49-A60 HydrophobicContact CG2-CB 4.27Å; I49-M63 HydrophobicContact CB-CE 4.44Å; I49-M63 HydrophobicContact CG2-CE 4.17Å; I49-F119 HydrophobicContact CD1-CE2 4.5Å; I49-F119 HydrophobicContact CD1-CZ 4.36Å; I49-F119 HydrophobicContact CG1-CE2 4.27Å; I49-F119 HydrophobicContact CG1-CZ 4.36Å; I49-Y139 HydrophobicContact CD1-CE2 4.2Å; I49-Y139 WeakPolarHBondContact CD1-OH 3.48Å; I49-V143 HydrophobicContact CG1-CB 4.37Å; I49-V143 HydrophobicContact CG1-CG1 3.87Å; I49-Y178 HydrophobicContact CG2-CD1 4.38Å; I49-Y178 HydrophobicContact CG2-CE1 3.7Å; I49-Y178 HydrophobicContact CG2-CE2 3.94Å; I49-Y178 VanDerWaalsContact CG2-CZ 3.42Å; I49-Y178 WeakPolarHBondContact CG2-OH 3.42Å
50R93Very high96.2Very high21 Ų2143.1 Ų43.18%0.07921%0.207CC..Hα-helixtrans-54.8-39-179.3-177.9-179.7163.896.8-9112.7R46 N47 C52 C186 D188R46-R50 PolarHBondContact O-N 2.79Å; R46-R50 VanDerWaalsContact O-N 3.1Å; N47-R50 PolarHBondContact O-N 2.69Å; N47-R50 VanDerWaalsContact O-N 3.15Å; R50-C52 PolarHBondContact O-N 3.22Å; R50-C186 PolarHBondContact O-SG 3.19Å; R50-D188 PolarHBondContact NE-O 3.18Å; R50-D188 PolarHBondContact NH2-O 3.04Å
51F93Very high96Very high43 Ų4343.6 Ų43.619%0.18921%0.208CC..THydrogen-bonded Turntrans-95.826.1-174.4-58.9-46.4000114.3N47 I49 Q53 C186 A192N47-F51 HydrophobicContact CB-CD2 3.9Å; N47-F51 HydrophobicContact CB-CE2 3.77Å; N47-F51 WeakPolarHBondContact O-CB 3.18Å; N47-F51 WeakPolarHBondContact O-CD2 3.29Å; N47-F51 WeakPolarHBondContact O-CG 3.39Å; N47-F51 PolarHBondContact O-N 3.32Å; I49-F51 PolarHBondContact O-N 3.35Å; F51-Q53 HydrophobicContact CB-CG 4.09Å; F51-Q53 VanDerWaalsContact O-CG 3.29Å; F51-Q53 WeakPolarHBondContact O-CG 3.42Å; F51-Q53 PolarHBondContact O-N 3.29Å; F51-Q53 VanDerWaalsContact O-N 3.1Å; F51-C186 VanDerWaalsContact CD1-O 3.27Å; F51-C186 WeakPolarHBondContact CD1-O 3.43Å; F51-A192 HydrophobicContact CE2-CB 4.04Å; F51-A192 HydrophobicContact CZ-CB 3.87Å
52C94.3Very high95.7Very high40 Ų4049.5 Ų49.527%0.2723%0.23SC..THydrogen-bonded Turntrans57.926.1175-70.80000114.5I49 R50 Q183 C186I49-C52 PolarHBondContact O-N 3.31Å; R50-C52 PolarHBondContact O-N 3.22Å; C52-Q183 VanDerWaalsContact SG-CD 3.55Å; C52-Q183 PolarHBondContact SG-NE2 3.22Å; C52-Q183 PolarHBondContact SG-OE1 3Å; C52-C186 HydrophobicContact CB-CB 3.82Å; C52-C186 WeakPolarHBondContact CB-SG 3.39Å; C52-C186 PolarHBondContact N-SG 3.41Å; C52-C186 WeakPolarHBondContact SG-CB 3.43Å; C52-C186 CovalentContact SG-SG 2.01Å; C52-C186 PolarHBondContact SG-SG 3.23Å
53Q95.4Very high95.5Very high110 Ų11050.7 Ų50.751%0.51424%0.235SC..  trans-89.4-7.1-173.7-54.9-179.3-10.600112.9S48 F51S48-Q53 WeakPolarHBondContact O-CB 3.16Å; S48-Q53 PolarHBondContact O-N 3.37Å; F51-Q53 HydrophobicContact CB-CG 4.09Å; F51-Q53 VanDerWaalsContact O-CG 3.29Å; F51-Q53 WeakPolarHBondContact O-CG 3.42Å; F51-Q53 PolarHBondContact O-N 3.29Å; F51-Q53 VanDerWaalsContact O-N 3.1Å
54M96Very high95.4Very high25 Ų2550.6 Ų50.612%0.12324%0.24CC..SBendtrans-106.7112.1-173.1-62.7-49.9-52.500111.8S48 I49 K56 Q57 F119 Y122S48-M54 WeakPolarHBondContact OG-CG 3.4Å; I49-M54 HydrophobicContact CD1-CB 3.83Å; I49-M54 HydrophobicContact CD1-CG 3.7Å; I49-M54 HydrophobicContact CG1-CG 4.32Å; M54-K56 PolarHBondContact O-N 2.75Å; M54-Q57 HydrophobicContact CB-CB 4.07Å; M54-Q57 HydrophobicContact CB-CG 4.44Å; M54-Q57 PolarHBondContact O-N 2.86Å; M54-F119 HydrophobicContact CE-CD1 4.43Å; M54-F119 HydrophobicContact CE-CE1 3.37Å; M54-F119 HydrophobicContact CE-CZ 3.85Å; M54-F119 HydrophobicContact CG-CE1 4.3Å; M54-F119 HydrophobicContact CG-CZ 3.86Å; M54-F119 HydrophobicContact SD-CE1 3.62Å; M54-F119 HydrophobicContact SD-CZ 3.78Å; M54-Y122 HydrophobicContact CE-CD1 3.71Å; M54-Y122 HydrophobicContact CE-CD2 4.13Å; M54-Y122 HydrophobicContact CE-CE1 3.28Å; M54-Y122 HydrophobicContact CE-CE2 3.76Å; M54-Y122 HydrophobicContact CE-CG 4.13Å
55P95.1Very high95.2Very high86 Ų8649.7 Ų49.756%0.55824%0.239SC*.THydrogen-bonded Turntrans-57.9134.7-179.2-25.134.3000112.2Q57P55-Q57 PolarHBondContact O-N 2.92Å
56K95.7Very high95.1Very high201 Ų20149.1 Ų49.187%0.87424%0.238SC*.THydrogen-bonded Turntrans64.27.1179-52.3-179.3178.3-179.40115.6M54M54-K56 PolarHBondContact O-N 2.75Å
57Q97.7Very high95.1Very high12 Ų1254 Ų546%0.05626%0.261CS..  trans-109.6122.7169.9-59-55.5-3600107.9I49 M54 P55 Y122 Y125 Y139I49-Q57 HydrophobicContact CD1-CB 3.87Å; I49-Q57 HydrophobicContact CD1-CG 4.37Å; M54-Q57 HydrophobicContact CB-CB 4.07Å; M54-Q57 HydrophobicContact CB-CG 4.44Å; M54-Q57 PolarHBondContact O-N 2.86Å; P55-Q57 PolarHBondContact O-N 2.92Å; Q57-Y122 HydrophobicContact CG-CD2 3.85Å; Q57-Y122 HydrophobicContact CG-CG 4.42Å; Q57-Y122 PolarHBondContact NE2-O 2.86Å; Q57-Y125 PolarHBondContact NE2-O 3.09Å; Q57-Y139 PolarHBondContact OE1-OH 3.42Å
58P97.3Very high95.2Very high20 Ų2055.1 Ų55.113%0.1326%0.262CS..PPolyproline II helixtrans-68.9156.8177.730.1-33.4000110F127 Y178 K180P58-F127 HydrophobicContact CG-CB 4.08Å; P58-F127 HydrophobicContact CG-CD1 3.42Å; P58-F127 VanDerWaalsContact CG-CD1 3.42Å; P58-F127 HydrophobicContact CG-CD2 3.83Å; P58-F127 HydrophobicContact CG-CE1 3.75Å; P58-F127 HydrophobicContact CG-CE2 4.12Å; P58-F127 HydrophobicContact CG-CG 3.48Å; P58-F127 VanDerWaalsContact CG-CG 3.48Å; P58-F127 HydrophobicContact CG-CZ 4.07Å; P58-Y178 HydrophobicContact CG-CE2 4.37Å; P58-Y178 VanDerWaalsContact O-CE2 3.24Å; P58-Y178 WeakPolarHBondContact O-CE2 3.21Å; P58-Y178 PolarHBondContact O-OH 3.03Å; P58-K180 HydrophobicContact CB-CD 4.22Å; P58-K180 HydrophobicContact CB-CG 3.77Å; P58-K180 HydrophobicContact CG-CD 4.23Å; P58-K180 HydrophobicContact CG-CG 3.94Å
59P96.5Very high95.3Very high12 Ų1256.1 Ų56.18%0.07827%0.268CS..PPolyproline II helixtrans-63.6153.9171.729.4-35.2000111I49 G181 T182 C186I49-P59 VanDerWaalsContact O-CA 3.31Å; I49-P59 WeakPolarHBondContact O-CA 3.45Å; P59-G181 WeakPolarHBondContact O-CA 3.44Å; P59-G181 PolarHBondContact O-N 3.28Å; P59-T182 VanDerWaalsContact CG-O 3.31Å; P59-T182 WeakPolarHBondContact CG-O 3.5Å; P59-C186 WeakPolarHBondContact CB-SG 3.44Å
60A95.7Very high95.3Very high0 Ų061.5 Ų61.50%029%0.291CS..BIsolated β-bridgetrans-80.3131.9170.100000109.4I49 Y62 M63 Y178 E179I49-A60 HydrophobicContact CG2-CB 4.27Å; A60-Y62 PolarHBondContact O-N 3.4Å; A60-M63 HydrophobicContact CB-CB 4.39Å; A60-M63 HydrophobicContact CB-CE 3.65Å; A60-Y178 HydrophobicContact CB-CD2 3.47Å; A60-Y178 VanDerWaalsContact CB-CD2 3.47Å; A60-Y178 HydrophobicContact CB-CE2 4.03Å; A60-Y178 HydrophobicContact CB-CG 3.77Å; A60-E179 WeakPolarHBondContact CA-O 3.26Å
61K93.9Very high95.5Very high66 Ų6664.8 Ų64.829%0.28731%0.307SS..SBendtrans-59.6-41.5172.9-171.5-170.5-177.5-172.30110.9E179K61-E179 HydrophobicContact CB-CB 4.31Å; K61-E179 HydrophobicContact CB-CG 4.36Å; K61-E179 HydrophobicContact CD-CG 4.07Å; K61-E179 WeakPolarHBondContact CD-OE1 3.4Å; K61-E179 WeakPolarHBondContact CD-OE2 3.32Å; K61-E179 PolarHBondContact N-O 3.07Å; K61-E179 IonicContact NZ-OE1 3.16Å; K61-E179 PolarHBondContact NZ-OE1 3.49Å; K61-E179 IonicContact NZ-OE2 3.19Å
62Y90.8Very high95.8Very high151 Ų15162.7 Ų62.759%0.59230%0.298SS*.  trans-138.2143.8173.3-58.1-72.1000109.7A60A60-Y62 PolarHBondContact O-N 3.4Å
63M94.2Very high96Very high25 Ų2561.3 Ų61.312%0.12329%0.289CS..  trans-137.896.6178-176.466.369.500108.3R46 I49 A60 Y178R46-M63 HydrophobicContact CB-CE 4.45Å; R46-M63 HydrophobicContact CB-CG 3.95Å; R46-M63 HydrophobicContact CB-SD 3.96Å; R46-M63 HydrophobicContact CG-CG 4.49Å; R46-M63 HydrophobicContact CG-SD 3.93Å; R46-M63 PolarHBondContact NE-SD 3.41Å; R46-M63 VanDerWaalsContact NE-SD 3.37Å; R46-M63 PolarHBondContact NH2-SD 3.43Å; I49-M63 HydrophobicContact CB-CE 4.44Å; I49-M63 HydrophobicContact CG2-CE 4.17Å; A60-M63 HydrophobicContact CB-CB 4.39Å; A60-M63 HydrophobicContact CB-CE 3.65Å; M63-Y178 HydrophobicContact CE-CD1 4.44Å
64S94.7Very high96.1Very high42 Ų4260.4 Ų60.429%0.29429%0.285SS..PPolyproline II helixtrans-60.1149.1-178.2-690000111.7R46 G145R46-S64 PolarHBondContact NH2-O 3.01Å; S64-G145 WeakPolarHBondContact CB-O 3.41Å; S64-G145 PolarHBondContact N-O 3.41Å; S64-G145 PolarHBondContact OG-O 3.39Å
65K93.7Very high96.2Very high113 Ų11360.9 Ų60.949%0.49129%0.286SS..PPolyproline II helixtrans-69.5136.2175.5-67179.8-175.7171.10109.4D191K65-D191 VanDerWaalsContact CE-OD1 3.26Å; K65-D191 WeakPolarHBondContact CE-OD1 3.2Å; K65-D191 IonicContact NZ-OD1 2.64Å; K65-D191 PolarHBondContact NZ-OD1 3.25Å
66L96.3Very high96.4Very high17 Ų1756.8 Ų56.89%0.08926%0.26CS..PPolyproline II helixtrans-67.1133.4173.7-66.5175.9000110.1F39 H42 T148 I150F39-L66 HydrophobicContact CE2-CB 3.84Å; F39-L66 HydrophobicContact CE2-CD1 4.42Å; F39-L66 HydrophobicContact CZ-CB 4.14Å; H42-L66 HydrophobicContact CB-CD1 3.6Å; L66-T148 HydrophobicContact CD2-CG2 3.94Å; L66-I150 HydrophobicContact CB-CG2 3.98Å; L66-I150 HydrophobicContact CD1-CG2 4.33Å; L66-I150 HydrophobicContact CD2-CG2 4.47Å; L66-I150 HydrophobicContact CG-CG2 4.5Å
67Q96.1Very high96.5Very high108 Ų10849.9 Ų49.951%0.50523%0.231SC..EExtended strand (participates in β ladder)trans-102.4129.4174.7-67.4-174-12.300109.8N69 T148 E149 I150Q67-N69 PolarHBondContact O-N 3.27Å; Q67-T148 PolarHBondContact N-O 3.02Å; Q67-E149 HydrophobicContact CB-CG 4.16Å; Q67-E149 CarbonylContact O-C 3.54Å; Q67-E149 WeakPolarHBondContact O-CA 3.47Å; Q67-I150 PolarHBondContact O-N 3.04Å
68W96.8Very high96.6Very high62 Ų6254.7 Ų54.724%0.23526%0.256CS..EExtended strand (participates in β ladder)trans-78.4122.2178.8-176.5-91.8000110.8L31 V35 F39 A73 I150 C152L31-W68 HydrophobicContact CD1-CD2 3.93Å; L31-W68 HydrophobicContact CD1-CE3 3.98Å; L31-W68 HydrophobicContact CD1-CH2 4.23Å; L31-W68 HydrophobicContact CD1-CZ2 4.17Å; L31-W68 HydrophobicContact CD1-CZ3 4.14Å; L31-W68 HydrophobicContact CD2-CD2 4.16Å; L31-W68 VanDerWaalsContact CD2-CE2 3.48Å; L31-W68 HydrophobicContact CD2-CH2 4.4Å; L31-W68 HydrophobicContact CD2-CZ2 3.61Å; V35-W68 HydrophobicContact CG1-CH2 3.18Å; V35-W68 HydrophobicContact CG1-CZ2 3.76Å; V35-W68 HydrophobicContact CG1-CZ3 4Å; F39-W68 HydrophobicContact CB-CZ3 4.31Å; F39-W68 AromaticContact CD2-CE3 3.68Å; F39-W68 HydrophobicContact CD2-CE3 3.68Å; F39-W68 HydrophobicContact CD2-CZ3 4.02Å; F39-W68 HydrophobicContact CE2-CE3 4.04Å; F39-W68 HydrophobicContact CG-CE3 4.22Å; F39-W68 HydrophobicContact CG-CZ3 4.41Å; W68-A73 HydrophobicContact CH2-CB 4.07Å; W68-A73 HydrophobicContact CZ2-CB 3.36Å; W68-I150 WeakPolarHBondContact CA-O 3.02Å; W68-C152 HydrophobicContact CH2-CB 4.07Å; W68-C152 HydrophobicContact CZ3-CB 4.28Å
69N97.8Very high96.6Very high24 Ų2453.8 Ų53.813%0.12825%0.25CS..  trans-109.7127.1176.2-173.6-77.2000111.7Q67 H71 L72 A73 F98 E149 I150Q67-N69 PolarHBondContact O-N 3.27Å; N69-H71 WeakPolarHBondContact OD1-CA 3.45Å; N69-H71 WeakPolarHBondContact OD1-CB 3.33Å; N69-H71 PolarHBondContact OD1-N 2.92Å; N69-L72 HydrophobicContact CB-CB 4.1Å; N69-L72 HydrophobicContact CB-CD1 3.9Å; N69-L72 HydrophobicContact CB-CG 3.98Å; N69-L72 PolarHBondContact OD1-N 3.36Å; N69-A73 WeakPolarHBondContact O-CB 3.34Å; N69-A73 PolarHBondContact O-N 2.96Å; N69-F98 WeakPolarHBondContact ND2-CZ 3.06Å; N69-E149 HydrophobicContact CB-CB 4.15Å; N69-E149 VanDerWaalsContact CB-OE2 3.28Å; N69-E149 WeakPolarHBondContact CB-OE2 3.28Å; N69-E149 PolarHBondContact ND2-OE2 3.23Å; N69-I150 PolarHBondContact N-O 3.27Å
70K96.7Very high96.7Very high114 Ų11453.2 Ų53.250%0.49625%0.246SC..Hα-helixtrans-70.6-38.7-177.1-171.1174-179.5-86.70112.9A73 E74K70-A73 PolarHBondContact O-N 3.4Å; K70-E74 VanDerWaalsContact CE-OE1 3.32Å; K70-E74 WeakPolarHBondContact CE-OE1 3.44Å; K70-E74 HydrophobicContact CG-CG 4.43Å; K70-E74 IonicContact NZ-OE1 2.64Å; K70-E74 PolarHBondContact NZ-OE1 2.79Å; K70-E74 WeakPolarHBondContact O-CB 3.49Å; K70-E74 VanDerWaalsContact O-CG 3.3Å; K70-E74 WeakPolarHBondContact O-CG 3.38Å; K70-E74 PolarHBondContact O-N 3.15Å
71H97.3Very high96.9Very high89 Ų8956 Ų5641%0.41227%0.266SS..Hα-helixtrans-69.8-43-178.4-61174.9000111.1N69 A73 E74 K75 F95 E97N69-H71 WeakPolarHBondContact OD1-CA 3.45Å; N69-H71 WeakPolarHBondContact OD1-CB 3.33Å; N69-H71 PolarHBondContact OD1-N 2.92Å; H71-A73 VanDerWaalsContact C-N 3.28Å; H71-A73 PolarHBondContact O-N 2.88Å; H71-E74 PolarHBondContact O-N 2.91Å; H71-K75 PolarHBondContact O-N 2.85Å; H71-K75 VanDerWaalsContact O-N 3.08Å; H71-F95 HydrophobicContact CB-CD1 4.38Å; H71-F95 HydrophobicContact CB-CE1 4.33Å; H71-E97 IonicContact CE1-OE1 3.29Å; H71-E97 PolarHBondContact CE1-OE1 2.97Å; H71-E97 VanDerWaalsContact CE1-OE1 3.29Å; H71-E97 IonicContact CG-OE1 3.97Å; H71-E97 IonicContact ND1-OE1 2.73Å; H71-E97 PolarHBondContact ND1-OE1 3.25Å
72L98.6Very high97.1Very high0 Ų057.9 Ų57.90%027%0.272CS..Hα-helixtrans-57.7-42.9171.8-67.4-176.4000111.2N69 A76 F95 F98 V101 E149 N166N69-L72 HydrophobicContact CB-CB 4.1Å; N69-L72 HydrophobicContact CB-CD1 3.9Å; N69-L72 HydrophobicContact CB-CG 3.98Å; N69-L72 PolarHBondContact OD1-N 3.36Å; L72-A76 WeakPolarHBondContact O-CB 3.36Å; L72-A76 PolarHBondContact O-N 3.07Å; L72-F95 HydrophobicContact CD2-CD1 4.22Å; L72-F95 HydrophobicContact CD2-CD2 4.24Å; L72-F95 HydrophobicContact CD2-CE1 3.92Å; L72-F95 HydrophobicContact CD2-CE2 3.95Å; L72-F95 HydrophobicContact CD2-CG 4.37Å; L72-F95 HydrophobicContact CD2-CZ 3.76Å; L72-F98 HydrophobicContact CD1-CE2 4.01Å; L72-F98 HydrophobicContact CD1-CZ 4.33Å; L72-F98 HydrophobicContact CD2-CD2 3.94Å; L72-F98 HydrophobicContact CD2-CE2 3.77Å; L72-F98 HydrophobicContact CG-CD2 4.39Å; L72-F98 HydrophobicContact CG-CE2 3.73Å; L72-F98 HydrophobicContact CG-CZ 4.44Å; L72-V101 HydrophobicContact CD2-CG1 3.7Å; L72-V101 HydrophobicContact CD2-CG2 4.12Å; L72-E149 HydrophobicContact CD1-CB 4.11Å; L72-N166 HydrophobicContact CB-CB 4.09Å; L72-N166 HydrophobicContact CD2-CB 4.04Å; L72-N166 PolarHBondContact O-ND2 3.23Å; L72-N166 VanDerWaalsContact O-ND2 3.14Å
73A98.6Very high97.4Very high11 Ų1153.7 Ų53.79%0.09126%0.263CS..Hα-helixtrans-69.7-40.8-178.800000112.9W68 N69 K70 H71 A76 Q77W68-A73 HydrophobicContact CH2-CB 4.07Å; W68-A73 HydrophobicContact CZ2-CB 3.36Å; N69-A73 WeakPolarHBondContact O-CB 3.34Å; N69-A73 PolarHBondContact O-N 2.96Å; K70-A73 PolarHBondContact O-N 3.4Å; H71-A73 VanDerWaalsContact C-N 3.28Å; H71-A73 PolarHBondContact O-N 2.88Å; A73-A76 PolarHBondContact O-N 2.91Å; A73-Q77 WeakPolarHBondContact O-CB 3.3Å; A73-Q77 PolarHBondContact O-N 3.29Å
74E98Very high97.5Very high91 Ų9155.9 Ų55.943%0.42528%0.276SS..Hα-helixtrans-61.7-45.3175.9-77171177.800110.8K70 H71 Q77 L78K70-E74 VanDerWaalsContact CE-OE1 3.32Å; K70-E74 WeakPolarHBondContact CE-OE1 3.44Å; K70-E74 HydrophobicContact CG-CG 4.43Å; K70-E74 IonicContact NZ-OE1 2.64Å; K70-E74 PolarHBondContact NZ-OE1 2.79Å; K70-E74 WeakPolarHBondContact O-CB 3.49Å; K70-E74 VanDerWaalsContact O-CG 3.3Å; K70-E74 WeakPolarHBondContact O-CG 3.38Å; K70-E74 PolarHBondContact O-N 3.15Å; H71-E74 PolarHBondContact O-N 2.91Å; E74-Q77 PolarHBondContact O-N 3.14Å; E74-L78 WeakPolarHBondContact O-CG 3.43Å; E74-L78 PolarHBondContact O-N 2.7Å
75K98.4Very high97.6Very high34 Ų3460 Ų6015%0.14829%0.286CS..Hα-helixtrans-62.6-45.9174.6179.860.3-177.1170.40111.9H71 Q77 L78 T79 D88 D92 F95H71-K75 PolarHBondContact O-N 2.85Å; H71-K75 VanDerWaalsContact O-N 3.08Å; K75-Q77 VanDerWaalsContact C-N 3.29Å; K75-Q77 PolarHBondContact O-N 3.12Å; K75-L78 WeakPolarHBondContact O-CB 3.17Å; K75-L78 PolarHBondContact O-N 3.48Å; K75-T79 PolarHBondContact O-N 3.04Å; K75-T79 VanDerWaalsContact O-N 3.14Å; K75-T79 PolarHBondContact O-OG1 2.63Å; K75-D88 WeakPolarHBondContact CE-OD1 3.39Å; K75-D88 VanDerWaalsContact CE-OD2 3.28Å; K75-D88 WeakPolarHBondContact CE-OD2 3.44Å; K75-D88 IonicContact NZ-OD1 2.86Å; K75-D88 PolarHBondContact NZ-OD1 3.32Å; K75-D88 IonicContact NZ-OD2 3.7Å; K75-D92 VanDerWaalsContact CE-O 3.31Å; K75-D92 WeakPolarHBondContact CE-O 3.33Å; K75-F95 HydrophobicContact CB-CE1 4.14Å; K75-F95 HydrophobicContact CB-CZ 3.67Å; K75-F95 HydrophobicContact CG-CZ 3.78Å
76A98.8Very high97.7Very high0 Ų056.5 Ų56.50%028%0.275CS..Hα-helixtrans-60.7-38.7177.300000112.1L72 A73 T79 A80 V164 N166L72-A76 WeakPolarHBondContact O-CB 3.36Å; L72-A76 PolarHBondContact O-N 3.07Å; A73-A76 PolarHBondContact O-N 2.91Å; A76-T79 PolarHBondContact O-N 3.4Å; A76-A80 WeakPolarHBondContact O-CB 3.43Å; A76-A80 PolarHBondContact O-N 3.49Å; A76-V164 HydrophobicContact CB-CB 4.19Å; A76-V164 HydrophobicContact CB-CG1 3.9Å; A76-N166 PolarHBondContact N-ND2 3.48Å
77Q98.8Very high97.8Very high56 Ų5661 Ų6126%0.26229%0.292SS..Hα-helixtrans-67.9-38.9176.7-172.762.154.400111.8A73 E74 K75 T79 A80 S81 G153 V154A73-Q77 WeakPolarHBondContact O-CB 3.3Å; A73-Q77 PolarHBondContact O-N 3.29Å; E74-Q77 PolarHBondContact O-N 3.14Å; K75-Q77 VanDerWaalsContact C-N 3.29Å; K75-Q77 PolarHBondContact O-N 3.12Å; Q77-T79 VanDerWaalsContact C-N 3.29Å; Q77-T79 PolarHBondContact O-N 3.16Å; Q77-A80 PolarHBondContact O-N 3.41Å; Q77-S81 PolarHBondContact NE2-OG 3.3Å; Q77-S81 VanDerWaalsContact O-CB 3.32Å; Q77-S81 WeakPolarHBondContact O-CB 3.3Å; Q77-S81 PolarHBondContact O-N 3.01Å; Q77-S81 PolarHBondContact O-OG 3.24Å; Q77-G153 VanDerWaalsContact OE1-CA 3.25Å; Q77-V154 PolarHBondContact NE2-O 3.04Å; Q77-V154 PolarHBondContact OE1-O 2.9Å
78L98.5Very high97.8Very high114 Ų11456.4 Ų56.460%0.59727%0.271SS*.Hα-helixtrans-59.4-42.2174.6-72.8172.5000111.5E74 K75 S81E74-L78 WeakPolarHBondContact O-CG 3.43Å; E74-L78 PolarHBondContact O-N 2.7Å; K75-L78 WeakPolarHBondContact O-CB 3.17Å; K75-L78 PolarHBondContact O-N 3.48Å; L78-S81 PolarHBondContact O-N 2.82Å
79T98.7Very high97.8Very high0 Ų055.5 Ų55.50%027%0.274CS..Hα-helixtrans-69.2-47.1178-54.60000111.3K75 A76 Q77 S81 R82 D88 I105 V164K75-T79 PolarHBondContact O-N 3.04Å; K75-T79 VanDerWaalsContact O-N 3.14Å; K75-T79 PolarHBondContact O-OG1 2.63Å; A76-T79 PolarHBondContact O-N 3.4Å; Q77-T79 VanDerWaalsContact C-N 3.29Å; Q77-T79 PolarHBondContact O-N 3.16Å; T79-S81 PolarHBondContact O-N 2.8Å; T79-R82 WeakPolarHBondContact O-CB 3.44Å; T79-R82 PolarHBondContact O-N 2.86Å; T79-R82 VanDerWaalsContact O-N 3.09Å; T79-D88 VanDerWaalsContact OG1-CG 3.23Å; T79-D88 PolarHBondContact OG1-OD1 3.24Å; T79-D88 PolarHBondContact OG1-OD2 3.33Å; T79-I105 HydrophobicContact CG2-CD1 4.2Å; T79-V164 HydrophobicContact CG2-CG1 4.42Å; T79-V164 HydrophobicContact CG2-CG2 4.16Å
80A98.8Very high97.6Very high0 Ų060 Ų600%030%0.304CS..Hα-helixtrans-57.1-37174.900000112.1A76 Q77 R82 C83 Q155 V164A76-A80 WeakPolarHBondContact O-CB 3.43Å; A76-A80 PolarHBondContact O-N 3.49Å; Q77-A80 PolarHBondContact O-N 3.41Å; A80-R82 PolarHBondContact O-N 3.4Å; A80-C83 PolarHBondContact O-N 2.86Å; A80-Q155 VanDerWaalsContact C-CB 3.49Å; A80-Q155 HydrophobicContact CB-CB 4.01Å; A80-Q155 WeakPolarHBondContact O-CB 3.39Å; A80-Q155 WeakPolarHBondContact O-CG 3.12Å; A80-V164 HydrophobicContact CB-CB 4.41Å; A80-V164 HydrophobicContact CB-CG2 3.95Å
81S98.6Very high97.5Very high60 Ų6057.5 Ų57.542%0.4230%0.301SS..THydrogen-bonded Turntrans-66.9-16-178.6-56.20000113.9Q77 L78 T79 C83Q77-S81 PolarHBondContact NE2-OG 3.3Å; Q77-S81 VanDerWaalsContact O-CB 3.32Å; Q77-S81 WeakPolarHBondContact O-CB 3.3Å; Q77-S81 PolarHBondContact O-N 3.01Å; Q77-S81 PolarHBondContact O-OG 3.24Å; L78-S81 PolarHBondContact O-N 2.82Å; T79-S81 PolarHBondContact O-N 2.8Å; S81-C83 PolarHBondContact O-N 3.39Å
82R98.1Very high97.4Very high105 Ų10557.1 Ų57.140%0.39630%0.302SS..THydrogen-bonded Turntrans-68.7-23.2175.8-60.6-179.6-170.3147.68112.6T79 A80 D84 D88T79-R82 WeakPolarHBondContact O-CB 3.44Å; T79-R82 PolarHBondContact O-N 2.86Å; T79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 3.4Å; R82-D84 WeakPolarHBondContact CB-OD1 3.33Å; R82-D84 PolarHBondContact O-N 3.02Å; R82-D88 IonicContact CZ-OD1 3.39Å; R82-D88 IonicContact NH1-OD1 3.05Å; R82-D88 PolarHBondContact NH1-OD1 3.14Å; R82-D88 IonicContact NH2-OD1 2.83Å; R82-D88 PolarHBondContact NH2-OD1 3.41Å
83C98.1Very high97.2Very high62 Ų6258 Ų5842%0.41931%0.307SS..  trans52.931.1-173.5-75.30000113.9A80 S81 Q155 C157A80-C83 PolarHBondContact O-N 2.86Å; S81-C83 PolarHBondContact O-N 3.39Å; C83-Q155 WeakPolarHBondContact SG-CG 3.45Å; C83-C157 WeakPolarHBondContact CA-SG 2.83Å; C83-C157 HydrophobicContact CB-CB 3.66Å; C83-C157 WeakPolarHBondContact CB-SG 3.33Å; C83-C157 VanDerWaalsContact SG-CA 3.54Å; C83-C157 WeakPolarHBondContact SG-CB 3.38Å; C83-C157 CovalentContact SG-SG 2.04Å; C83-C157 PolarHBondContact SG-SG 3.31Å
84D96.5Very high97.1Very high71 Ų7166.8 Ų66.838%0.3834%0.338SS..SBendtrans-120.1144.3169.562.123.7000110.4R82 S86 L162R82-D84 WeakPolarHBondContact CB-OD1 3.33Å; R82-D84 PolarHBondContact O-N 3.02Å; D84-S86 PolarHBondContact O-N 3.34Å; D84-S86 PolarHBondContact OD1-OG 3.04Å; D84-L162 WeakPolarHBondContact O-CD2 3.48Å
85Y96.3Very high97Very high130 Ų13064 Ų6451%0.5132%0.324SS..  trans-81.675.8174.5-169.4-92.1000108.7Y87 I105 D107 L162Y85-Y87 HydrophobicContact CE1-CE2 4.34Å; Y85-I105 HydrophobicContact CD2-CG2 3.78Å; Y85-I105 HydrophobicContact CE2-CB 4.19Å; Y85-I105 HydrophobicContact CE2-CG2 3.69Å; Y85-I105 WeakPolarHBondContact CE2-O 3.45Å; Y85-I105 PolarHBondContact OH-O 2.99Å; Y85-D107 HydrophobicContact CD2-CB 3.92Å; Y85-L162 HydrophobicContact CD2-CD1 4.24Å
86S96.4Very high96.9Very high39 Ų3971.9 Ų71.927%0.27336%0.361SS..  trans-132.3132.2-179.9750000111.6D84 I105D84-S86 PolarHBondContact O-N 3.34Å; D84-S86 PolarHBondContact OD1-OG 3.04Å; S86-I105 WeakPolarHBondContact O-CD1 3.22Å
87Y97Very high96.7Very high111 Ų11176.8 Ų76.844%0.43538%0.384SS..PPolyproline II helixtrans-75143.1172.4-76.5-101.5000110Y85 Q103 I105Y85-Y87 HydrophobicContact CE1-CE2 4.34Å; Y87-Q103 HydrophobicContact CD1-CB 4.4Å; Y87-Q103 HydrophobicContact CD1-CG 4.3Å; Y87-Q103 WeakPolarHBondContact CE1-O 3.37Å; Y87-I105 HydrophobicContact CD1-CD1 4.17Å; Y87-I105 HydrophobicContact CD1-CG1 4.26Å; Y87-I105 HydrophobicContact CD2-CD1 4.27Å; Y87-I105 HydrophobicContact CE1-CG1 4.16Å; Y87-I105 HydrophobicContact CE2-CB 4.43Å; Y87-I105 HydrophobicContact CG-CD1 4.05Å
88D97.3Very high96.6Very high12 Ų1275.5 Ų75.56%0.06438%0.378CS..PPolyproline II helixtrans-62.5147.6167.8-76-61.9000110.8K75 T79 R82 D92 M93 Q103K75-D88 WeakPolarHBondContact CE-OD1 3.39Å; K75-D88 VanDerWaalsContact CE-OD2 3.28Å; K75-D88 WeakPolarHBondContact CE-OD2 3.44Å; K75-D88 IonicContact NZ-OD1 2.86Å; K75-D88 PolarHBondContact NZ-OD1 3.32Å; K75-D88 IonicContact NZ-OD2 3.7Å; T79-D88 VanDerWaalsContact OG1-CG 3.23Å; T79-D88 PolarHBondContact OG1-OD1 3.24Å; T79-D88 PolarHBondContact OG1-OD2 3.33Å; R82-D88 IonicContact CZ-OD1 3.39Å; R82-D88 IonicContact NH1-OD1 3.05Å; R82-D88 PolarHBondContact NH1-OD1 3.14Å; R82-D88 IonicContact NH2-OD1 2.83Å; R82-D88 PolarHBondContact NH2-OD1 3.41Å; D88-D92 HydrophobicContact CB-CB 4.07Å; D88-M93 HydrophobicContact CB-CG 3.77Å; D88-M93 HydrophobicContact CB-SD 3.71Å; D88-Q103 PolarHBondContact OD2-NE2 2.64Å
89S96.3Very high96.5Very high42 Ų4276 Ų7629%0.29439%0.391SS..PPolyproline II helixtrans-66.1154.1176.373.40000110.8S91 D92 M93S89-S91 PolarHBondContact O-N 2.98Å; S89-S91 VanDerWaalsContact O-N 3.08Å; S89-S91 PolarHBondContact OG-OG 2.91Å; S89-D92 WeakPolarHBondContact CB-OD2 3.42Å; S89-D92 PolarHBondContact N-OD2 3.3Å; S89-D92 WeakPolarHBondContact O-CA 3.4Å; S89-D92 WeakPolarHBondContact O-CB 3.37Å; S89-D92 PolarHBondContact O-N 2.91Å; S89-D92 PolarHBondContact OG-N 3.23Å; S89-D92 PolarHBondContact OG-OD2 3.14Å; S89-M93 PolarHBondContact O-N 3.22Å; S89-M93 VanDerWaalsContact O-N 3.17Å
90P93.2Very high96.4Very high118 Ų11878 Ų7877%0.76641%0.405SS*.THydrogen-bonded Turntrans-54.2-31.4174.6-28.135.6000113.5M93P90-M93 PolarHBondContact O-N 3.49Å
91S94.4Very high96.4Very high62 Ų6279.1 Ų79.143%0.43441%0.412SS..THydrogen-bonded Turntrans-68.6-33174.838.20000113.8S89 M93 R94S89-S91 PolarHBondContact O-N 2.98Å; S89-S91 VanDerWaalsContact O-N 3.08Å; S89-S91 PolarHBondContact OG-OG 2.91Å; S91-M93 VanDerWaalsContact C-N 3.3Å; S91-R94 VanDerWaalsContact CB-NH2 3.32Å; S91-R94 PolarHBondContact O-NE 2.95Å
92D94.9Very high96.4Very high81 Ų8177.3 Ų77.343%0.43340%0.4SS..THydrogen-bonded Turntrans-79.5-15.2178.2-64.9-41.8000112.8K75 D88 S89K75-D92 VanDerWaalsContact CE-O 3.31Å; K75-D92 WeakPolarHBondContact CE-O 3.33Å; D88-D92 HydrophobicContact CB-CB 4.07Å; S89-D92 WeakPolarHBondContact CB-OD2 3.42Å; S89-D92 PolarHBondContact N-OD2 3.3Å; S89-D92 WeakPolarHBondContact O-CA 3.4Å; S89-D92 WeakPolarHBondContact O-CB 3.37Å; S89-D92 PolarHBondContact O-N 2.91Å; S89-D92 PolarHBondContact OG-N 3.23Å; S89-D92 PolarHBondContact OG-OD2 3.14Å
93M95.8Very high96.4Very high20 Ų2073.2 Ų73.210%0.09939%0.386CS..THydrogen-bonded Turntrans-96.314.7178.5-67.3-60.3-62.500112.7D88 S89 P90 S91 F95 V101 Q103 N166D88-M93 HydrophobicContact CB-CG 3.77Å; D88-M93 HydrophobicContact CB-SD 3.71Å; S89-M93 PolarHBondContact O-N 3.22Å; S89-M93 VanDerWaalsContact O-N 3.17Å; P90-M93 PolarHBondContact O-N 3.49Å; S91-M93 VanDerWaalsContact C-N 3.3Å; M93-F95 HydrophobicContact CE-CE2 4.48Å; M93-F95 WeakPolarHBondContact O-CD2 3.18Å; M93-V101 HydrophobicContact CE-CB 4.05Å; M93-V101 HydrophobicContact CE-CG1 3.39Å; M93-Q103 HydrophobicContact CE-CB 3.87Å; M93-Q103 HydrophobicContact SD-CB 4.47Å; M93-N166 HydrophobicContact CE-CB 4.33Å
94R95.4Very high96.4Very high195 Ų19570.5 Ų70.574%0.73637%0.367SS*.  trans-88.1124.4172.5-71.5-172.3-75.1-147.10.4110.4S91S91-R94 VanDerWaalsContact CB-NH2 3.32Å; S91-R94 PolarHBondContact O-NE 2.95Å
95F96.7Very high96.6Very high31 Ų3167.2 Ų67.214%0.13635%0.349CS..BIsolated β-bridgetrans-121.1137.4175.1-68-102000107.4H71 L72 K75 M93 E97 F98 V101H71-F95 HydrophobicContact CB-CD1 4.38Å; H71-F95 HydrophobicContact CB-CE1 4.33Å; L72-F95 HydrophobicContact CD2-CD1 4.22Å; L72-F95 HydrophobicContact CD2-CD2 4.24Å; L72-F95 HydrophobicContact CD2-CE1 3.92Å; L72-F95 HydrophobicContact CD2-CE2 3.95Å; L72-F95 HydrophobicContact CD2-CG 4.37Å; L72-F95 HydrophobicContact CD2-CZ 3.76Å; K75-F95 HydrophobicContact CB-CE1 4.14Å; K75-F95 HydrophobicContact CB-CZ 3.67Å; K75-F95 HydrophobicContact CG-CZ 3.78Å; M93-F95 HydrophobicContact CE-CE2 4.48Å; M93-F95 WeakPolarHBondContact O-CD2 3.18Å; F95-E97 PolarHBondContact O-N 2.9Å; F95-F98 HydrophobicContact CB-CB 4.22Å; F95-F98 HydrophobicContact CB-CD2 3.68Å; F95-F98 HydrophobicContact CB-CG 4.38Å; F95-F98 HydrophobicContact CD1-CD2 4.47Å; F95-F98 HydrophobicContact CG-CD2 4.06Å; F95-F98 PolarHBondContact O-N 3Å; F95-F98 VanDerWaalsContact O-O 3.12Å; F95-V101 HydrophobicContact CB-CG2 4.47Å; F95-V101 HydrophobicContact CD2-CB 4.15Å; F95-V101 HydrophobicContact CD2-CG1 4.32Å; F95-V101 HydrophobicContact CD2-CG2 3.54Å; F95-V101 HydrophobicContact CE2-CB 4.29Å; F95-V101 HydrophobicContact CE2-CG1 4.02Å; F95-V101 HydrophobicContact CE2-CG2 4.09Å; F95-V101 HydrophobicContact CG-CG2 4.26Å
96E95.3Very high96.7Very high200 Ų20061.1 Ų61.194%0.93533%0.326SS*.THydrogen-bonded Turntrans-64-28.4-177.5-66.6-176.4175.500111.7
97E95.8Very high96.8Very high103 Ų10362.1 Ų62.148%0.48133%0.329SS..THydrogen-bonded Turntrans-83.7-16.1-176.3-47.793.5150.500113.5H71 F95H71-E97 IonicContact CE1-OE1 3.29Å; H71-E97 PolarHBondContact CE1-OE1 2.97Å; H71-E97 VanDerWaalsContact CE1-OE1 3.29Å; H71-E97 IonicContact CG-OE1 3.97Å; H71-E97 IonicContact ND1-OE1 2.73Å; H71-E97 PolarHBondContact ND1-OE1 3.25Å; F95-E97 PolarHBondContact O-N 2.9Å
98F97Very high96.9Very high29 Ų2957.2 Ų57.213%0.12731%0.31CS..BIsolated β-bridgetrans-125.4130.9-169.1-58.1-51.4000112.7N69 L72 F95 S100 V101 E149 S168N69-F98 WeakPolarHBondContact ND2-CZ 3.06Å; L72-F98 HydrophobicContact CD1-CE2 4.01Å; L72-F98 HydrophobicContact CD1-CZ 4.33Å; L72-F98 HydrophobicContact CD2-CD2 3.94Å; L72-F98 HydrophobicContact CD2-CE2 3.77Å; L72-F98 HydrophobicContact CG-CD2 4.39Å; L72-F98 HydrophobicContact CG-CE2 3.73Å; L72-F98 HydrophobicContact CG-CZ 4.44Å; F95-F98 HydrophobicContact CB-CB 4.22Å; F95-F98 HydrophobicContact CB-CD2 3.68Å; F95-F98 HydrophobicContact CB-CG 4.38Å; F95-F98 HydrophobicContact CD1-CD2 4.47Å; F95-F98 HydrophobicContact CG-CD2 4.06Å; F95-F98 PolarHBondContact O-N 3Å; F95-F98 VanDerWaalsContact O-O 3.12Å; F98-S100 VanDerWaalsContact C-N 3.32Å; F98-S100 PolarHBondContact O-N 2.88Å; F98-V101 HydrophobicContact CB-CG2 3.71Å; F98-V101 HydrophobicContact CD2-CG2 3.98Å; F98-V101 HydrophobicContact CG-CG2 4.19Å; F98-E149 HydrophobicContact CE1-CB 4.44Å; F98-E149 HydrophobicContact CE1-CG 4.44Å; F98-E149 WeakPolarHBondContact CE1-OE1 3.33Å; F98-E149 HydrophobicContact CZ-CB 4.29Å; F98-S168 WeakPolarHBondContact CB-OG 3.47Å; F98-S168 WeakPolarHBondContact CD1-OG 3.45Å; F98-S168 VanDerWaalsContact CG-OG 3.23Å; F98-S168 WeakPolarHBondContact CG-OG 3.35Å
99S95.4Very high96.9Very high124 Ų12459.6 Ų59.687%0.86733%0.327SS*.SBendtrans-69.7-29.6175.459.10000113
100S97.4Very high97Very high42 Ų4260.2 Ų60.229%0.29433%0.328SS..  trans-151.7140.5178.361.40000110.8F98 S168 A170F98-S100 VanDerWaalsContact C-N 3.32Å; F98-S100 PolarHBondContact O-N 2.88Å; S100-S168 PolarHBondContact O-OG 2.86Å; S100-A170 PolarHBondContact OG-N 2.99Å; S100-A170 VanDerWaalsContact OG-N 3.07Å
101V98.4Very high97.3Very high24 Ų2454.8 Ų54.815%0.14529%0.293CS..  trans-133.4130.3174.1-175.70000109.2L72 M93 F95 F98 N166 Y167L72-V101 HydrophobicContact CD2-CG1 3.7Å; L72-V101 HydrophobicContact CD2-CG2 4.12Å; M93-V101 HydrophobicContact CE-CB 4.05Å; M93-V101 HydrophobicContact CE-CG1 3.39Å; F95-V101 HydrophobicContact CB-CG2 4.47Å; F95-V101 HydrophobicContact CD2-CB 4.15Å; F95-V101 HydrophobicContact CD2-CG1 4.32Å; F95-V101 HydrophobicContact CD2-CG2 3.54Å; F95-V101 HydrophobicContact CE2-CB 4.29Å; F95-V101 HydrophobicContact CE2-CG1 4.02Å; F95-V101 HydrophobicContact CE2-CG2 4.09Å; F95-V101 HydrophobicContact CG-CG2 4.26Å; F98-V101 HydrophobicContact CB-CG2 3.71Å; F98-V101 HydrophobicContact CD2-CG2 3.98Å; F98-V101 HydrophobicContact CG-CG2 4.19Å; V101-N166 HydrophobicContact CG1-CB 4.03Å; V101-Y167 CarbonylContact C-O 3.56Å; V101-Y167 VanDerWaalsContact CA-O 3.22Å; V101-Y167 WeakPolarHBondContact CA-O 3.05Å; V101-Y167 WeakPolarHBondContact CG1-O 3.49Å
102A98.3Very high97.5Very high22 Ų2257.5 Ų57.518%0.18230%0.299CS..EExtended strand (participates in β ladder)trans-103.5158172.100000110.7Q141 N166 Y167 A170A102-Q141 HydrophobicContact CB-CG 4.23Å; A102-N166 CarbonylContact O-C 3.57Å; A102-N166 VanDerWaalsContact O-CA 3.27Å; A102-N166 WeakPolarHBondContact O-CA 3.49Å; A102-Y167 PolarHBondContact N-O 2.83Å; A102-Y167 PolarHBondContact O-N 2.83Å; A102-A170 HydrophobicContact CB-CB 3.86Å
103Q98.7Very high97.7Very high19 Ų1959.8 Ų59.89%0.08931%0.305CS..EExtended strand (participates in β ladder)trans-128.8132.3178.4179.4168.580.400110Y87 D88 M93 I105 V164 C165 N166Y87-Q103 HydrophobicContact CD1-CB 4.4Å; Y87-Q103 HydrophobicContact CD1-CG 4.3Å; Y87-Q103 WeakPolarHBondContact CE1-O 3.37Å; D88-Q103 PolarHBondContact OD2-NE2 2.64Å; M93-Q103 HydrophobicContact CE-CB 3.87Å; M93-Q103 HydrophobicContact SD-CB 4.47Å; Q103-I105 HydrophobicContact CG-CD1 4.19Å; Q103-I105 HydrophobicContact CG-CG1 3.8Å; Q103-V164 HydrophobicContact CG-CG1 3.94Å; Q103-C165 WeakPolarHBondContact CA-O 3.47Å; Q103-N166 WeakPolarHBondContact CG-OD1 3.45Å; Q103-N166 PolarHBondContact NE2-OD1 3.02Å
104N98.9Very high97.8Very high6 Ų658.9 Ų58.93%0.03230%0.3CS..EExtended strand (participates in β ladder)trans-109136.1165.2-70.6-8.8000109W118 Q138 V164 C165 Y167N104-W118 VanDerWaalsContact C-CZ2 3.44Å; N104-W118 HydrophobicContact CB-CD2 3.78Å; N104-W118 HydrophobicContact CB-CE3 4.05Å; N104-W118 HydrophobicContact CB-CG 4.36Å; N104-W118 HydrophobicContact CB-CH2 3.89Å; N104-W118 HydrophobicContact CB-CZ2 3.63Å; N104-W118 HydrophobicContact CB-CZ3 4.1Å; N104-W118 WeakPolarHBondContact O-CZ2 3.38Å; N104-Q138 PolarHBondContact ND2-O 3.41Å; N104-V164 WeakPolarHBondContact O-CA 3.39Å; N104-C165 PolarHBondContact N-O 2.86Å; N104-C165 PolarHBondContact O-N 2.91Å; N104-Y167 HydrophobicContact CB-CE2 3.85Å; N104-Y167 PolarHBondContact ND2-OH 3.29Å
105I98.8Very high98Very high1 Ų149.6 Ų49.61%0.00527%0.265CS..EExtended strand (participates in β ladder)trans-129.8132.3176.6-54.2-170000109.7T79 Y85 S86 Y87 Q103 W118 L162 V163 V164T79-I105 HydrophobicContact CG2-CD1 4.2Å; Y85-I105 HydrophobicContact CD2-CG2 3.78Å; Y85-I105 HydrophobicContact CE2-CB 4.19Å; Y85-I105 HydrophobicContact CE2-CG2 3.69Å; Y85-I105 WeakPolarHBondContact CE2-O 3.45Å; Y85-I105 PolarHBondContact OH-O 2.99Å; S86-I105 WeakPolarHBondContact O-CD1 3.22Å; Y87-I105 HydrophobicContact CD1-CD1 4.17Å; Y87-I105 HydrophobicContact CD1-CG1 4.26Å; Y87-I105 HydrophobicContact CD2-CD1 4.27Å; Y87-I105 HydrophobicContact CE1-CG1 4.16Å; Y87-I105 HydrophobicContact CE2-CB 4.43Å; Y87-I105 HydrophobicContact CG-CD1 4.05Å; Q103-I105 HydrophobicContact CG-CD1 4.19Å; Q103-I105 HydrophobicContact CG-CG1 3.8Å; I105-W118 VanDerWaalsContact C-NE1 3.35Å; I105-W118 PolarHBondContact O-NE1 2.05Å; I105-W118 VanDerWaalsContact O-NE1 3.12Å; I105-L162 HydrophobicContact CG2-CD1 3.7Å; I105-V163 WeakPolarHBondContact CA-O 3.27Å; I105-V164 HydrophobicContact CD1-CG2 4.38Å; I105-V164 HydrophobicContact CG1-CG1 4.26Å; I105-V164 HydrophobicContact CG1-CG2 4.14Å; I105-V164 HydrophobicContact CG2-CG2 4.28Å
106A98.8Very high98.1Very high3 Ų349.5 Ų49.53%0.02527%0.27CS..EExtended strand (participates in β ladder)trans-137.2134.2172.600000110.2A114 W118 V163A106-A114 HydrophobicContact CB-CB 3.67Å; A106-A114 WeakPolarHBondContact CB-O 3.36Å; A106-W118 HydrophobicContact CB-CZ2 3.72Å; A106-V163 PolarHBondContact N-O 3.04Å; A106-V163 PolarHBondContact O-N 3.29Å
107D98.5Very high98.3Very high60 Ų6042.5 Ų42.532%0.32124%0.243SC..EExtended strand (participates in β ladder)trans-107.2120.7167.5-178.3-23.2000108.1Y85 R160 F161 L162Y85-D107 HydrophobicContact CD2-CB 3.92Å; D107-R160 PolarHBondContact O-NH2 3.43Å; D107-R160 WeakPolarHBondContact OD1-CB 3.34Å; D107-R160 IonicContact OD1-CZ 2.74Å; D107-R160 IonicContact OD1-NE 3.45Å; D107-R160 PolarHBondContact OD1-NE 2.83Å; D107-R160 IonicContact OD1-NH2 3.55Å; D107-R160 PolarHBondContact OD1-NH2 3.27Å; D107-R160 IonicContact OD2-NE 2.8Å; D107-F161 WeakPolarHBondContact CA-O 3.2Å; D107-L162 HydrophobicContact CB-CD1 4.03Å
108S98.7Very high98.4Very high8 Ų837.6 Ų37.66%0.05622%0.22CC..EExtended strand (participates in β ladder)trans-150.9153.3-176.3171.70000113T110 K113 A114 F161S108-T110 WeakPolarHBondContact CB-O 3.46Å; S108-T110 PolarHBondContact O-N 3.23Å; S108-T110 PolarHBondContact OG-N 2.77Å; S108-T110 PolarHBondContact OG-O 3.19Å; S108-K113 WeakPolarHBondContact OG-CB 3.25Å; S108-A114 PolarHBondContact OG-N 3.42Å; S108-F161 PolarHBondContact N-O 3.46Å; S108-F161 PolarHBondContact O-N 3.43Å
109P98.5Very high98.5Very high62 Ų6236.5 Ų36.540%0.40322%0.216SC..SBendtrans-59-24.1171.8-24.135.4000114.5F161P109-F161 WeakPolarHBondContact O-CD2 3.48Å
110T98.7Very high98.7Very high54 Ų5434.3 Ų34.333%0.33119%0.193SC..SBendtrans-137.2151.6175.969.10000111.3S108 K113 A114S108-T110 WeakPolarHBondContact CB-O 3.46Å; S108-T110 PolarHBondContact O-N 3.23Å; S108-T110 PolarHBondContact OG-N 2.77Å; S108-T110 PolarHBondContact OG-O 3.19Å; T110-K113 PolarHBondContact O-N 2.96Å; T110-K113 WeakPolarHBondContact OG1-CB 3.41Å; T110-K113 WeakPolarHBondContact OG1-CG 3.03Å; T110-K113 PolarHBondContact OG1-N 3.01Å; T110-A114 PolarHBondContact O-N 3.44Å
111I98.8Very high98.7Very high5 Ų532.6 Ų32.63%0.02618%0.181CC..Hα-helixtrans-59.6-46.4175.6-68169.3000110.7E34 E37 V38 L41 K113 A114 V115 V154 F161 V163E34-I111 HydrophobicContact CB-CD1 3.55Å; E34-I111 HydrophobicContact CG-CD1 3.76Å; E37-I111 HydrophobicContact CB-CG2 4.38Å; E37-I111 HydrophobicContact CG-CG2 4Å; V38-I111 HydrophobicContact CG2-CG2 3.48Å; V38-I111 VanDerWaalsContact CG2-CG2 3.48Å; L41-I111 HydrophobicContact CD1-CG2 4.11Å; I111-K113 VanDerWaalsContact C-N 3.33Å; I111-K113 PolarHBondContact O-N 3.43Å; I111-A114 WeakPolarHBondContact O-CA 3.32Å; I111-A114 VanDerWaalsContact O-CB 3.25Å; I111-A114 WeakPolarHBondContact O-CB 3.39Å; I111-A114 PolarHBondContact O-N 3.3Å; I111-V115 HydrophobicContact CG2-CG2 4.44Å; I111-V115 PolarHBondContact O-N 2.92Å; I111-V154 HydrophobicContact CD1-CG1 4.12Å; I111-V154 HydrophobicContact CG1-CG1 4.29Å; I111-F161 HydrophobicContact CD1-CD1 4.26Å; I111-F161 HydrophobicContact CD1-CE1 4.36Å; I111-F161 HydrophobicContact CG1-CB 4.28Å; I111-F161 HydrophobicContact CG1-CD1 4.06Å; I111-F161 HydrophobicContact CG1-CD2 4.44Å; I111-F161 HydrophobicContact CG1-CG 4.01Å; I111-V163 HydrophobicContact CG1-CG2 4.33Å
112E98.8Very high98.7Very high119 Ų11933.1 Ų33.156%0.55618%0.181SC*.Hα-helixtrans-50.6-51.1175-174-170169.700112.2A114 V115 A116E112-A114 VanDerWaalsContact C-N 3.3Å; E112-A114 PolarHBondContact O-N 3.1Å; E112-V115 PolarHBondContact O-N 2.83Å; E112-A116 WeakPolarHBondContact O-CB 3.26Å; E112-A116 PolarHBondContact O-N 2.61Å
113K98.8Very high98.7Very high129 Ų12938.7 Ų38.756%0.56120%0.201SC*.Hα-helixtrans-66.2-31.9178.6-78.2179.3179-177.20112.7S108 T110 I111 S117S108-K113 WeakPolarHBondContact OG-CB 3.25Å; T110-K113 PolarHBondContact O-N 2.96Å; T110-K113 WeakPolarHBondContact OG1-CB 3.41Å; T110-K113 WeakPolarHBondContact OG1-CG 3.03Å; T110-K113 PolarHBondContact OG1-N 3.01Å; I111-K113 VanDerWaalsContact C-N 3.33Å; I111-K113 PolarHBondContact O-N 3.43Å; K113-S117 WeakPolarHBondContact O-CB 3.04Å; K113-S117 PolarHBondContact O-N 3.26Å
114A98.9Very high98.7Very high0 Ų040.1 Ų40.10%021%0.209CC..Hα-helixtrans-62.4-54.317600000110.2A106 S108 T110 I111 E112 A116 S117 V163A106-A114 HydrophobicContact CB-CB 3.67Å; A106-A114 WeakPolarHBondContact CB-O 3.36Å; S108-A114 PolarHBondContact OG-N 3.42Å; T110-A114 PolarHBondContact O-N 3.44Å; I111-A114 WeakPolarHBondContact O-CA 3.32Å; I111-A114 VanDerWaalsContact O-CB 3.25Å; I111-A114 WeakPolarHBondContact O-CB 3.39Å; I111-A114 PolarHBondContact O-N 3.3Å; E112-A114 VanDerWaalsContact C-N 3.3Å; E112-A114 PolarHBondContact O-N 3.1Å; A114-A116 PolarHBondContact O-N 2.97Å; A114-S117 WeakPolarHBondContact O-CB 3.38Å; A114-S117 PolarHBondContact O-N 3.49Å; A114-S117 PolarHBondContact O-OG 3.43Å; A114-V163 HydrophobicContact CB-CB 4.05Å; A114-V163 HydrophobicContact CB-CG2 3.69Å
115V98.9Very high98.7Very high0 Ų040.3 Ų40.30%021%0.209CC..Hα-helixtrans-68.9-37.3-178.8-173.90000111.3V38 L41 Y45 I111 E112 S117 W118 F119 M142V38-V115 HydrophobicContact CB-CG2 4.49Å; V38-V115 HydrophobicContact CG1-CG2 4.04Å; V38-V115 HydrophobicContact CG2-CG2 4.35Å; L41-V115 HydrophobicContact CB-CB 4.19Å; L41-V115 HydrophobicContact CB-CG1 3.81Å; L41-V115 HydrophobicContact CB-CG2 4.37Å; L41-V115 HydrophobicContact CD1-CB 4.01Å; L41-V115 HydrophobicContact CD1-CG2 3.88Å; Y45-V115 HydrophobicContact CD2-CG1 4.02Å; Y45-V115 HydrophobicContact CE2-CB 4.48Å; Y45-V115 HydrophobicContact CE2-CG1 3.86Å; I111-V115 HydrophobicContact CG2-CG2 4.44Å; I111-V115 PolarHBondContact O-N 2.92Å; E112-V115 PolarHBondContact O-N 2.83Å; V115-S117 PolarHBondContact O-N 3.08Å; V115-W118 HydrophobicContact CG1-CE3 4.27Å; V115-W118 HydrophobicContact CG2-CZ3 4.36Å; V115-W118 PolarHBondContact O-N 3.17Å; V115-F119 PolarHBondContact O-N 3.31Å; V115-M142 HydrophobicContact CG1-CE 3.47Å; V115-M142 VanDerWaalsContact CG1-CE 3.47Å; V115-M142 HydrophobicContact CG1-SD 4.49Å
116A98.9Very high98.7Very high29 Ų2942.2 Ų42.224%0.2422%0.223CC..Hα-helixtrans-61.3-32.3174.200000112.5Y45 E112 A114 W118 F119 I120Y45-A116 WeakPolarHBondContact OH-CB 3.48Å; E112-A116 WeakPolarHBondContact O-CB 3.26Å; E112-A116 PolarHBondContact O-N 2.61Å; A114-A116 PolarHBondContact O-N 2.97Å; A116-W118 VanDerWaalsContact C-N 3.27Å; A116-W118 PolarHBondContact O-N 2.89Å; A116-F119 PolarHBondContact O-N 3.26Å; A116-I120 WeakPolarHBondContact O-CB 3.22Å; A116-I120 PolarHBondContact O-N 2.67Å
117S98.7Very high98.7Very high53 Ų5342.6 Ų42.637%0.37122%0.224SC..Hα-helixtrans-67.3-26.4178.777.90000113.6K113 A114 V115 I120K113-S117 WeakPolarHBondContact O-CB 3.04Å; K113-S117 PolarHBondContact O-N 3.26Å; A114-S117 WeakPolarHBondContact O-CB 3.38Å; A114-S117 PolarHBondContact O-N 3.49Å; A114-S117 PolarHBondContact O-OG 3.43Å; V115-S117 PolarHBondContact O-N 3.08Å; S117-I120 WeakPolarHBondContact O-CG2 3.02Å
118W98.9Very high98.6Very high0 Ų044.5 Ų44.50%023%0.234CC..Hα-helixtrans-77.7-46.5171.4-59.8-25.4000110.9H42 N104 I105 A106 V115 A116 I120 E121 Q138 Y139 M142 V163 C165H42-W118 AromaticContact CE1-CZ3 3.88Å; N104-W118 VanDerWaalsContact C-CZ2 3.44Å; N104-W118 HydrophobicContact CB-CD2 3.78Å; N104-W118 HydrophobicContact CB-CE3 4.05Å; N104-W118 HydrophobicContact CB-CG 4.36Å; N104-W118 HydrophobicContact CB-CH2 3.89Å; N104-W118 HydrophobicContact CB-CZ2 3.63Å; N104-W118 HydrophobicContact CB-CZ3 4.1Å; N104-W118 WeakPolarHBondContact O-CZ2 3.38Å; I105-W118 VanDerWaalsContact C-NE1 3.35Å; I105-W118 PolarHBondContact O-NE1 2.05Å; I105-W118 VanDerWaalsContact O-NE1 3.12Å; A106-W118 HydrophobicContact CB-CZ2 3.72Å; V115-W118 HydrophobicContact CG1-CE3 4.27Å; V115-W118 HydrophobicContact CG2-CZ3 4.36Å; V115-W118 PolarHBondContact O-N 3.17Å; A116-W118 VanDerWaalsContact C-N 3.27Å; A116-W118 PolarHBondContact O-N 2.89Å; W118-I120 VanDerWaalsContact C-N 3.33Å; W118-I120 PolarHBondContact O-N 3.43Å; W118-E121 WeakPolarHBondContact O-CB 3.23Å; W118-E121 WeakPolarHBondContact O-CG 3.41Å; W118-E121 PolarHBondContact O-N 2.81Å; W118-Q138 HydrophobicContact CB-CB 3.76Å; W118-Q138 HydrophobicContact CG-CB 4.01Å; W118-Y139 PolarHBondContact O-N 3.18Å; W118-M142 HydrophobicContact CB-CG 4.44Å; W118-M142 HydrophobicContact CB-SD 3.4Å; W118-M142 WeakPolarHBondContact CB-SD 3.38Å; W118-M142 HydrophobicContact CE3-SD 4.16Å; W118-M142 HydrophobicContact CG-SD 4.42Å; W118-V163 HydrophobicContact CH2-CB 4.39Å; W118-V163 HydrophobicContact CH2-CG1 3.79Å; W118-V163 HydrophobicContact CZ3-CG1 4.43Å; W118-C165 HydrophobicContact CH2-CB 4.22Å; W118-C165 HydrophobicContact CZ3-CB 4.26Å
119F98.9Very high98.5Very high7 Ų749.7 Ų49.73%0.03126%0.261CS..Hα-helixtrans-66.7-35.5-175.9-173.2-108.5000112.6Y45 S48 I49 M54 V115 A116 E121 Y122 Y139 M142 V143Y45-F119 HydrophobicContact CD1-CB 4.17Å; Y45-F119 AromaticContact CD1-CD1 3.23Å; Y45-F119 HydrophobicContact CD1-CD1 3.23Å; Y45-F119 AromaticContact CD1-CD2 3.88Å; Y45-F119 HydrophobicContact CD1-CD2 3.88Å; Y45-F119 AromaticContact CD1-CE1 3.35Å; Y45-F119 HydrophobicContact CD1-CE1 3.35Å; Y45-F119 AromaticContact CD1-CE2 3.99Å; Y45-F119 HydrophobicContact CD1-CE2 3.99Å; Y45-F119 AromaticContact CD1-CG 3.49Å; Y45-F119 HydrophobicContact CD1-CG 3.49Å; Y45-F119 VanDerWaalsContact CD1-CG 3.49Å; Y45-F119 AromaticContact CD1-CZ 3.73Å; Y45-F119 HydrophobicContact CD1-CZ 3.73Å; Y45-F119 HydrophobicContact CD2-CB 4.12Å; Y45-F119 HydrophobicContact CD2-CD2 4.46Å; Y45-F119 HydrophobicContact CD2-CG 4.18Å; Y45-F119 HydrophobicContact CE1-CB 4.24Å; Y45-F119 AromaticContact CE1-CD1 3.4Å; Y45-F119 HydrophobicContact CE1-CD1 3.4Å; Y45-F119 VanDerWaalsContact CE1-CD1 3.4Å; Y45-F119 AromaticContact CE1-CE1 3.8Å; Y45-F119 HydrophobicContact CE1-CE1 3.8Å; Y45-F119 AromaticContact CE1-CG 3.89Å; Y45-F119 HydrophobicContact CE1-CG 3.89Å; Y45-F119 HydrophobicContact CE2-CB 4.18Å; Y45-F119 HydrophobicContact CG-CB 4.11Å; Y45-F119 AromaticContact CG-CD1 3.93Å; Y45-F119 HydrophobicContact CG-CD1 3.93Å; Y45-F119 AromaticContact CG-CD2 3.75Å; Y45-F119 HydrophobicContact CG-CD2 3.75Å; Y45-F119 HydrophobicContact CG-CE1 4.21Å; Y45-F119 HydrophobicContact CG-CE2 4.06Å; Y45-F119 AromaticContact CG-CG 3.66Å; Y45-F119 HydrophobicContact CG-CG 3.66Å; Y45-F119 HydrophobicContact CG-CZ 4.27Å; S48-F119 WeakPolarHBondContact OG-CZ 3.35Å; I49-F119 HydrophobicContact CD1-CE2 4.5Å; I49-F119 HydrophobicContact CD1-CZ 4.36Å; I49-F119 HydrophobicContact CG1-CE2 4.27Å; I49-F119 HydrophobicContact CG1-CZ 4.36Å; M54-F119 HydrophobicContact CE-CD1 4.43Å; M54-F119 HydrophobicContact CE-CE1 3.37Å; M54-F119 HydrophobicContact CE-CZ 3.85Å; M54-F119 HydrophobicContact CG-CE1 4.3Å; M54-F119 HydrophobicContact CG-CZ 3.86Å; M54-F119 HydrophobicContact SD-CE1 3.62Å; M54-F119 HydrophobicContact SD-CZ 3.78Å; V115-F119 PolarHBondContact O-N 3.31Å; A116-F119 PolarHBondContact O-N 3.26Å; F119-E121 PolarHBondContact O-N 2.98Å; F119-Y122 HydrophobicContact CD1-CD1 4.2Å; F119-Y122 HydrophobicContact CE1-CD1 4.15Å; F119-Y122 HydrophobicContact CE1-CE1 4.45Å; F119-Y122 VanDerWaalsContact O-CD1 3.3Å; F119-Y122 WeakPolarHBondContact O-CD1 3.42Å; F119-Y122 PolarHBondContact O-N 3.22Å; F119-Y139 AromaticContact CD2-CD2 3.84Å; F119-Y139 HydrophobicContact CD2-CD2 3.84Å; F119-Y139 HydrophobicContact CD2-CE2 4.13Å; F119-Y139 HydrophobicContact CE2-CD2 4.02Å; F119-Y139 AromaticContact CE2-CE2 3.81Å; F119-Y139 HydrophobicContact CE2-CE2 3.81Å; F119-Y139 HydrophobicContact CZ-CE2 4.49Å; F119-Y139 WeakPolarHBondContact O-CD2 3.27Å; F119-M142 HydrophobicContact CB-CE 4.1Å; F119-M142 HydrophobicContact CB-SD 3.97Å; F119-M142 HydrophobicContact CD2-CE 4.49Å; F119-V143 HydrophobicContact CD2-CG1 4.15Å; F119-V143 HydrophobicContact CE2-CG1 3.72Å
120I98.5Very high98.5Very high77 Ų7748.2 Ų48.240%0.39525%0.25SC..G310 helixtrans-59.7-19.7-176.3-16158.5000113.8A116 S117 W118 Y122 K123A116-I120 WeakPolarHBondContact O-CB 3.22Å; A116-I120 PolarHBondContact O-N 2.67Å; S117-I120 WeakPolarHBondContact O-CG2 3.02Å; W118-I120 VanDerWaalsContact C-N 3.33Å; W118-I120 PolarHBondContact O-N 3.43Å; I120-Y122 HydrophobicContact CD1-CE1 3.91Å; I120-Y122 PolarHBondContact O-N 2.83Å; I120-K123 HydrophobicContact CD1-CD 3.78Å; I120-K123 VanDerWaalsContact CD1-CE 3.44Å; I120-K123 HydrophobicContact CD1-CG 4.3Å; I120-K123 HydrophobicContact CG1-CD 4.18Å; I120-K123 WeakPolarHBondContact O-CB 3.36Å; I120-K123 PolarHBondContact O-N 3.05Å
121E98.7Very high98.5Very high6 Ų648.9 Ų48.93%0.02825%0.254CS..G310 helixtrans-56.9-16.7172.5-66.6-173.116500113.3W118 F119 K123 N124 Y125 T135 C136 M137 Q138 Y139W118-E121 WeakPolarHBondContact O-CB 3.23Å; W118-E121 WeakPolarHBondContact O-CG 3.41Å; W118-E121 PolarHBondContact O-N 2.81Å; F119-E121 PolarHBondContact O-N 2.98Å; E121-K123 PolarHBondContact O-N 2.55Å; E121-N124 WeakPolarHBondContact O-CB 3.45Å; E121-N124 PolarHBondContact O-N 3.22Å; E121-Y125 PolarHBondContact O-N 3.42Å; E121-T135 VanDerWaalsContact CB-O 3.29Å; E121-T135 WeakPolarHBondContact CB-O 3.45Å; E121-T135 VanDerWaalsContact CD-OG1 3.26Å; E121-T135 WeakPolarHBondContact CG-O 3.41Å; E121-T135 WeakPolarHBondContact CG-OG1 3.22Å; E121-T135 WeakPolarHBondContact OE1-CB 3.49Å; E121-T135 PolarHBondContact OE1-OG1 2.83Å; E121-C136 WeakPolarHBondContact OE2-CA 3.46Å; E121-C136 PolarHBondContact OE2-N 2.88Å; E121-M137 PolarHBondContact OE2-N 3.44Å; E121-Q138 PolarHBondContact OE1-NE2 3.2Å; E121-Q138 WeakPolarHBondContact OE2-CA 3.31Å; E121-Q138 WeakPolarHBondContact OE2-CB 3.4Å; E121-Q138 PolarHBondContact OE2-N 3.29Å; E121-Y139 PolarHBondContact OE2-N 3.44Å; E121-Y139 VanDerWaalsContact OE2-N 3.1Å
122Y98.5Very high98.4Very high36 Ų3651.6 Ų51.614%0.14127%0.272CS..G310 helixtrans-52.1-26.617087.6-96.3000112.8M54 Q57 F119 I120 N124 Y125M54-Y122 HydrophobicContact CE-CD1 3.71Å; M54-Y122 HydrophobicContact CE-CD2 4.13Å; M54-Y122 HydrophobicContact CE-CE1 3.28Å; M54-Y122 HydrophobicContact CE-CE2 3.76Å; M54-Y122 HydrophobicContact CE-CG 4.13Å; Q57-Y122 HydrophobicContact CG-CD2 3.85Å; Q57-Y122 HydrophobicContact CG-CG 4.42Å; Q57-Y122 PolarHBondContact NE2-O 2.86Å; F119-Y122 HydrophobicContact CD1-CD1 4.2Å; F119-Y122 HydrophobicContact CE1-CD1 4.15Å; F119-Y122 HydrophobicContact CE1-CE1 4.45Å; F119-Y122 VanDerWaalsContact O-CD1 3.3Å; F119-Y122 WeakPolarHBondContact O-CD1 3.42Å; F119-Y122 PolarHBondContact O-N 3.22Å; I120-Y122 HydrophobicContact CD1-CE1 3.91Å; I120-Y122 PolarHBondContact O-N 2.83Å; Y122-N124 VanDerWaalsContact C-N 3.25Å; Y122-N124 PolarHBondContact O-N 3.19Å; Y122-Y125 PolarHBondContact O-N 2.89Å
123K98.2Very high98.4Very high139 Ų13954.8 Ų54.860%0.60428%0.284SS*.G310 helixtrans-69-24.5177-68.7-176.3174.6179.60113.2I120 E121I120-K123 HydrophobicContact CD1-CD 3.78Å; I120-K123 VanDerWaalsContact CD1-CE 3.44Å; I120-K123 HydrophobicContact CD1-CG 4.3Å; I120-K123 HydrophobicContact CG1-CD 4.18Å; I120-K123 WeakPolarHBondContact O-CB 3.36Å; I120-K123 PolarHBondContact O-N 3.05Å; E121-K123 PolarHBondContact O-N 2.55Å
124N98.3Very high98.2Very high48 Ų4854.4 Ų54.426%0.25729%0.289SS..THydrogen-bonded Turntrans-91.2-14.9179.4-61.3-26.2000112.4E121 Y122 K133 D134 T135E121-N124 WeakPolarHBondContact O-CB 3.45Å; E121-N124 PolarHBondContact O-N 3.22Å; Y122-N124 VanDerWaalsContact C-N 3.25Å; Y122-N124 PolarHBondContact O-N 3.19Å; N124-K133 PolarHBondContact O-N 2.99Å; N124-D134 HydrophobicContact CB-CB 4.47Å; N124-T135 PolarHBondContact ND2-O 3.49Å
125Y98.7Very high98.2Very high10 Ų1057.6 Ų57.64%0.03931%0.308CS..EExtended strand (participates in β ladder)trans-98.3124.3-172.7-176.7-112000112.6Q57 E121 Y122 F127 N130 T131 C136 Y139 K140 Q176 P177Q57-Y125 PolarHBondContact NE2-O 3.09Å; E121-Y125 PolarHBondContact O-N 3.42Å; Y122-Y125 PolarHBondContact O-N 2.89Å; Y125-F127 HydrophobicContact CD1-CB 4.49Å; Y125-F127 HydrophobicContact CE1-CB 3.96Å; Y125-F127 AromaticContact CE1-CD2 3.98Å; Y125-F127 HydrophobicContact CE1-CD2 3.98Å; Y125-F127 HydrophobicContact CE1-CG 4.34Å; Y125-N130 WeakPolarHBondContact CE2-OD1 3.1Å; Y125-N130 PolarHBondContact OH-OD1 2.89Å; Y125-T131 WeakPolarHBondContact CD2-O 3.42Å; Y125-C136 HydrophobicContact CD2-CB 4.15Å; Y125-Y139 HydrophobicContact CD1-CD1 4.24Å; Y125-Y139 AromaticContact CD1-CE1 3.6Å; Y125-Y139 HydrophobicContact CD1-CE1 3.6Å; Y125-Y139 HydrophobicContact CE1-CE1 4.26Å; Y125-Y139 HydrophobicContact CG-CD1 4.36Å; Y125-Y139 HydrophobicContact CG-CE1 4.15Å; Y125-K140 HydrophobicContact CD2-CD 4.24Å; Y125-K140 HydrophobicContact CE2-CD 3.86Å; Y125-K140 HydrophobicContact CE2-CG 4.35Å; Y125-Q176 WeakPolarHBondContact OH-CA 3.3Å; Y125-P177 HydrophobicContact CE1-CG 4.29Å; Y125-P177 VanDerWaalsContact OH-CD 3.28Å; Y125-P177 WeakPolarHBondContact OH-CD 3.4Å
126S98.4Very high98.2Very high42 Ų4257.8 Ų57.829%0.29431%0.31SS..EExtended strand (participates in β ladder)trans-94.9112.8167.5-172.60000109.1D129 N130 T131S126-D129 PolarHBondContact OG-OD2 3.34Å; S126-N130 VanDerWaalsContact O-CA 3.25Å; S126-N130 WeakPolarHBondContact O-CA 3.45Å; S126-N130 PolarHBondContact O-N 3.21Å; S126-T131 WeakPolarHBondContact CB-OG1 3.08Å; S126-T131 PolarHBondContact N-O 2.04Å; S126-T131 PolarHBondContact O-N 3.16Å
127F98.5Very high98.2Very high10 Ų1060 Ų604%0.04432%0.316CS..THydrogen-bonded Turntrans-66-48.4-176.2-176.1-77.9000112.9P58 Y125 D129 N130 Q176 Y178 K180P58-F127 HydrophobicContact CG-CB 4.08Å; P58-F127 HydrophobicContact CG-CD1 3.42Å; P58-F127 VanDerWaalsContact CG-CD1 3.42Å; P58-F127 HydrophobicContact CG-CD2 3.83Å; P58-F127 HydrophobicContact CG-CE1 3.75Å; P58-F127 HydrophobicContact CG-CE2 4.12Å; P58-F127 HydrophobicContact CG-CG 3.48Å; P58-F127 VanDerWaalsContact CG-CG 3.48Å; P58-F127 HydrophobicContact CG-CZ 4.07Å; Y125-F127 HydrophobicContact CD1-CB 4.49Å; Y125-F127 HydrophobicContact CE1-CB 3.96Å; Y125-F127 AromaticContact CE1-CD2 3.98Å; Y125-F127 HydrophobicContact CE1-CD2 3.98Å; Y125-F127 HydrophobicContact CE1-CG 4.34Å; F127-D129 VanDerWaalsContact C-N 3.33Å; F127-D129 PolarHBondContact O-N 3.14Å; F127-N130 PolarHBondContact O-N 3.38Å; F127-Q176 HydrophobicContact CD1-CG 4.26Å; F127-Q176 HydrophobicContact CE1-CB 4.38Å; F127-Q176 HydrophobicContact CE1-CG 3.92Å; F127-Q176 HydrophobicContact CE2-CB 3.94Å; F127-Q176 HydrophobicContact CE2-CG 4.2Å; F127-Q176 HydrophobicContact CZ-CB 3.84Å; F127-Q176 HydrophobicContact CZ-CG 3.9Å; F127-Q176 WeakPolarHBondContact O-CG 3.48Å; F127-Y178 HydrophobicContact CD2-CE1 4.31Å; F127-Y178 AromaticContact CD2-CE2 3.92Å; F127-Y178 HydrophobicContact CD2-CE2 3.92Å; F127-Y178 AromaticContact CD2-CZ 3.75Å; F127-Y178 HydrophobicContact CE2-CD1 4.29Å; F127-Y178 AromaticContact CE2-CD2 3.56Å; F127-Y178 HydrophobicContact CE2-CD2 3.56Å; F127-Y178 AromaticContact CE2-CE1 3.99Å; F127-Y178 HydrophobicContact CE2-CE1 3.99Å; F127-Y178 AromaticContact CE2-CE2 3.24Å; F127-Y178 HydrophobicContact CE2-CE2 3.24Å; F127-Y178 HydrophobicContact CE2-CG 4.1Å; F127-Y178 AromaticContact CE2-CZ 3.48Å; F127-Y178 VanDerWaalsContact CE2-CZ 3.48Å; F127-Y178 AromaticContact CZ-CD2 3.98Å; F127-Y178 HydrophobicContact CZ-CD2 3.98Å; F127-Y178 AromaticContact CZ-CE2 3.88Å; F127-Y178 HydrophobicContact CZ-CE2 3.88Å; F127-Y178 WeakPolarHBondContact CZ-O 3.32Å; F127-K180 HydrophobicContact CD1-CD 4.5Å; F127-K180 HydrophobicContact CE1-CB 3.75Å; F127-K180 HydrophobicContact CE1-CD 4.14Å; F127-K180 HydrophobicContact CE1-CG 4.13Å; F127-K180 HydrophobicContact CZ-CB 4.05Å
128D97.1Very high98.2Very high101 Ų10159 Ų5954%0.5431%0.305SS..THydrogen-bonded Turntrans-66.7-37.2-172.8-73-22.6000111.6K180D128-K180 VanDerWaalsContact CG-NZ 3.34Å; D128-K180 IonicContact OD1-NZ 2.86Å; D128-K180 PolarHBondContact OD1-NZ 3.39Å; D128-K180 IonicContact OD2-NZ 2.79Å; D128-K180 PolarHBondContact OD2-NZ 3.27Å
129D96.8Very high98.2Very high116 Ų11659 Ų5962%0.6231%0.305SS*.THydrogen-bonded Turntrans-89.2-8.4177.7-48.2-54.2000113.2S126 F127 T131S126-D129 PolarHBondContact OG-OD2 3.34Å; F127-D129 VanDerWaalsContact C-N 3.33Å; F127-D129 PolarHBondContact O-N 3.14Å; D129-T131 HydrophobicContact CB-CG2 3.92Å; D129-T131 PolarHBondContact O-N 2.93Å
130N98.3Very high98.2Very high31 Ų3158.9 Ų58.917%0.16631%0.305CS..THydrogen-bonded Turntrans45.247-167.1-175.142.2000112.7Y125 S126 F127 K140 E173 D174 K175 Q176Y125-N130 WeakPolarHBondContact CE2-OD1 3.1Å; Y125-N130 PolarHBondContact OH-OD1 2.89Å; S126-N130 VanDerWaalsContact O-CA 3.25Å; S126-N130 WeakPolarHBondContact O-CA 3.45Å; S126-N130 PolarHBondContact O-N 3.21Å; F127-N130 PolarHBondContact O-N 3.38Å; N130-K140 PolarHBondContact OD1-NZ 2.7Å; N130-E173 PolarHBondContact ND2-O 3.31Å; N130-E173 VanDerWaalsContact ND2-O 3.08Å; N130-D174 PolarHBondContact ND2-O 3.17Å; N130-K175 PolarHBondContact ND2-N 2.93Å; N130-K175 PolarHBondContact OD1-O 3.15Å; N130-Q176 HydrophobicContact CB-CG 4.31Å
131T98.3Very high98.2Very high69 Ų6955.4 Ų55.442%0.42329%0.287SS..EExtended strand (participates in β ladder)trans-110.4147179.156.40000111.8Y125 S126 D129Y125-T131 WeakPolarHBondContact CD2-O 3.42Å; S126-T131 WeakPolarHBondContact CB-OG1 3.08Å; S126-T131 PolarHBondContact N-O 2.04Å; S126-T131 PolarHBondContact O-N 3.16Å; D129-T131 HydrophobicContact CB-CG2 3.92Å; D129-T131 PolarHBondContact O-N 2.93Å
132C98.3Very high98.2Very high61 Ų6155.2 Ų55.241%0.41229%0.286SS..EExtended strand (participates in β ladder)trans-120.3128.8176.4-171.90000110.4D134 C136C132-D134 VanDerWaalsContact SG-C 3.51Å; C132-D134 PolarHBondContact SG-O 2.88Å; C132-C136 WeakPolarHBondContact CA-SG 3.4Å; C132-C136 HydrophobicContact CB-CB 3.76Å; C132-C136 WeakPolarHBondContact CB-SG 3.49Å; C132-C136 WeakPolarHBondContact SG-CB 3.44Å; C132-C136 PolarHBondContact SG-N 2.77Å; C132-C136 CovalentContact SG-SG 2.02Å; C132-C136 PolarHBondContact SG-SG 3.35Å
133K97.5Very high98.2Very high186 Ų18653.5 Ų53.581%0.80928%0.279SS*.SBendtrans-84.3-20.6178.2-67.3-175.1179.4-178.80114.1N124N124-K133 PolarHBondContact O-N 2.99Å
134D96Very high98.2Very high121 Ų12147.2 Ų47.265%0.64725%0.252SS*.SBendtrans-153.4-113.6-175-173.215.7000108.7N124 C132N124-D134 HydrophobicContact CB-CB 4.47Å; C132-D134 VanDerWaalsContact SG-C 3.51Å; C132-D134 PolarHBondContact SG-O 2.88Å
135T97.8Very high98Very high68 Ų6845.3 Ų45.342%0.41724%0.243SC..  trans-97.7134.4170.667.30000111.1E121 N124E121-T135 VanDerWaalsContact CB-O 3.29Å; E121-T135 WeakPolarHBondContact CB-O 3.45Å; E121-T135 VanDerWaalsContact CD-OG1 3.26Å; E121-T135 WeakPolarHBondContact CG-O 3.41Å; E121-T135 WeakPolarHBondContact CG-OG1 3.22Å; E121-T135 WeakPolarHBondContact OE1-CB 3.49Å; E121-T135 PolarHBondContact OE1-OG1 2.83Å; N124-T135 PolarHBondContact ND2-O 3.49Å
136C98.6Very high97.7Very high4 Ų449.9 Ų49.93%0.02727%0.265CS..  trans-139.8-11.8177.9-54.50000114.5E121 Y125 C132 Q138 Y139 K140E121-C136 WeakPolarHBondContact OE2-CA 3.46Å; E121-C136 PolarHBondContact OE2-N 2.88Å; Y125-C136 HydrophobicContact CD2-CB 4.15Å; C132-C136 WeakPolarHBondContact CA-SG 3.4Å; C132-C136 HydrophobicContact CB-CB 3.76Å; C132-C136 WeakPolarHBondContact CB-SG 3.49Å; C132-C136 WeakPolarHBondContact SG-CB 3.44Å; C132-C136 PolarHBondContact SG-N 2.77Å; C132-C136 CovalentContact SG-SG 2.02Å; C132-C136 PolarHBondContact SG-SG 3.35Å; C136-Q138 VanDerWaalsContact C-N 3.33Å; C136-Q138 PolarHBondContact O-N 3.2Å; C136-Y139 PolarHBondContact O-N 3.25Å; C136-K140 WeakPolarHBondContact O-CG 3.34Å; C136-K140 PolarHBondContact O-N 2.88Å
137M98.3Very high97.5Very high76 Ų7654.8 Ų54.837%0.37428%0.284SS..Hα-helixtrans-70.9-29.4-170.4-69.6-53-62.300112.8E121 K140 Q141 A171 E173E121-M137 PolarHBondContact OE2-N 3.44Å; M137-K140 PolarHBondContact O-N 3.28Å; M137-K140 HydrophobicContact SD-CD 4.06Å; M137-Q141 VanDerWaalsContact O-CB 3.3Å; M137-Q141 WeakPolarHBondContact O-CB 3.42Å; M137-Q141 PolarHBondContact O-N 2.73Å; M137-A171 HydrophobicContact CE-CB 4.26Å; M137-A171 WeakPolarHBondContact CE-O 3.41Å; M137-E173 HydrophobicContact SD-CB 4.29Å; M137-E173 HydrophobicContact SD-CG 4.37Å
138Q98.7Very high97.4Very high31 Ų3154.4 Ų54.415%0.14528%0.282CS..Hα-helixtrans-70.4-43177.6-54.1-179.896.200109.5N104 W118 E121 C136 Q141 M142N104-Q138 PolarHBondContact ND2-O 3.41Å; W118-Q138 HydrophobicContact CB-CB 3.76Å; W118-Q138 HydrophobicContact CG-CB 4.01Å; E121-Q138 PolarHBondContact OE1-NE2 3.2Å; E121-Q138 WeakPolarHBondContact OE2-CA 3.31Å; E121-Q138 WeakPolarHBondContact OE2-CB 3.4Å; E121-Q138 PolarHBondContact OE2-N 3.29Å; C136-Q138 VanDerWaalsContact C-N 3.33Å; C136-Q138 PolarHBondContact O-N 3.2Å; Q138-Q141 PolarHBondContact O-N 3.14Å; Q138-M142 WeakPolarHBondContact O-CG 3.28Å; Q138-M142 PolarHBondContact O-N 2.62Å; Q138-M142 VanDerWaalsContact O-N 3.11Å
139Y98.8Very high97.4Very high0 Ų052.3 Ų52.30%027%0.269CS..Hα-helixtrans-59.8-53.4170.8163.1-103.1000112I49 Q57 W118 F119 E121 Y125 C136 Q141 M142 V143I49-Y139 HydrophobicContact CD1-CE2 4.2Å; I49-Y139 WeakPolarHBondContact CD1-OH 3.48Å; Q57-Y139 PolarHBondContact OE1-OH 3.42Å; W118-Y139 PolarHBondContact O-N 3.18Å; F119-Y139 AromaticContact CD2-CD2 3.84Å; F119-Y139 HydrophobicContact CD2-CD2 3.84Å; F119-Y139 HydrophobicContact CD2-CE2 4.13Å; F119-Y139 HydrophobicContact CE2-CD2 4.02Å; F119-Y139 AromaticContact CE2-CE2 3.81Å; F119-Y139 HydrophobicContact CE2-CE2 3.81Å; F119-Y139 HydrophobicContact CZ-CE2 4.49Å; F119-Y139 WeakPolarHBondContact O-CD2 3.27Å; E121-Y139 PolarHBondContact OE2-N 3.44Å; E121-Y139 VanDerWaalsContact OE2-N 3.1Å; Y125-Y139 HydrophobicContact CD1-CD1 4.24Å; Y125-Y139 AromaticContact CD1-CE1 3.6Å; Y125-Y139 HydrophobicContact CD1-CE1 3.6Å; Y125-Y139 HydrophobicContact CE1-CE1 4.26Å; Y125-Y139 HydrophobicContact CG-CD1 4.36Å; Y125-Y139 HydrophobicContact CG-CE1 4.15Å; C136-Y139 PolarHBondContact O-N 3.25Å; Y139-Q141 PolarHBondContact O-N 3.21Å; Y139-M142 WeakPolarHBondContact O-CB 3.39Å; Y139-M142 PolarHBondContact O-N 3.38Å; Y139-V143 HydrophobicContact CD1-CG2 4.44Å; Y139-V143 HydrophobicContact CD2-CG1 4.06Å; Y139-V143 HydrophobicContact CD2-CG2 4.22Å; Y139-V143 HydrophobicContact CE1-CG2 3.97Å; Y139-V143 HydrophobicContact CE2-CB 4.35Å; Y139-V143 HydrophobicContact CE2-CG1 3.67Å; Y139-V143 HydrophobicContact CE2-CG2 3.74Å; Y139-V143 WeakPolarHBondContact O-CG2 3.37Å; Y139-V143 PolarHBondContact O-N 2.91Å; Y139-V143 VanDerWaalsContact O-N 3.11Å
140K98.7Very high97.5Very high4 Ų446.8 Ų46.82%0.01724%0.24CC..Hα-helixtrans-55.1-39.8-179-75.1-179.166.1160.80111.6Y125 N130 C136 M137 K144 A171 E172 E173 K175 P177Y125-K140 HydrophobicContact CD2-CD 4.24Å; Y125-K140 HydrophobicContact CE2-CD 3.86Å; Y125-K140 HydrophobicContact CE2-CG 4.35Å; N130-K140 PolarHBondContact OD1-NZ 2.7Å; C136-K140 WeakPolarHBondContact O-CG 3.34Å; C136-K140 PolarHBondContact O-N 2.88Å; M137-K140 PolarHBondContact O-N 3.28Å; M137-K140 HydrophobicContact SD-CD 4.06Å; K140-K144 PolarHBondContact O-N 3.08Å; K140-A171 HydrophobicContact CB-CB 4.25Å; K140-E172 VanDerWaalsContact CE-O 3.23Å; K140-E172 WeakPolarHBondContact CE-O 3.25Å; K140-E172 PolarHBondContact NZ-O 3.27Å; K140-E173 PolarHBondContact NZ-O 2.96Å; K140-K175 WeakPolarHBondContact CE-O 3.13Å; K140-K175 PolarHBondContact NZ-O 3.43Å; K140-P177 HydrophobicContact CB-CB 4.14Å; K140-P177 HydrophobicContact CG-CB 4.28Å; K140-P177 HydrophobicContact CG-CG 4.17Å; K140-P177 WeakPolarHBondContact O-CB 3.21Å
141Q98.8Very high97.5Very high4 Ų445.3 Ų45.32%0.01923%0.232CC..Hα-helixtrans-66.3-41.8176.6-17261.170.900113.1A102 M137 Q138 Y139 V143 Y167 P169 A171A102-Q141 HydrophobicContact CB-CG 4.23Å; M137-Q141 VanDerWaalsContact O-CB 3.3Å; M137-Q141 WeakPolarHBondContact O-CB 3.42Å; M137-Q141 PolarHBondContact O-N 2.73Å; Q138-Q141 PolarHBondContact O-N 3.14Å; Y139-Q141 PolarHBondContact O-N 3.21Å; Q141-V143 PolarHBondContact O-N 3Å; Q141-Y167 HydrophobicContact CG-CD1 3.91Å; Q141-Y167 HydrophobicContact CG-CD2 3.37Å; Q141-Y167 HydrophobicContact CG-CE1 4.26Å; Q141-Y167 HydrophobicContact CG-CE2 3.79Å; Q141-Y167 HydrophobicContact CG-CG 3.44Å; Q141-Y167 VanDerWaalsContact CG-CG 3.44Å; Q141-Y167 VanDerWaalsContact NE2-CB 3.3Å; Q141-P169 PolarHBondContact NE2-O 3.45Å; Q141-A171 HydrophobicContact CB-CB 4.27Å
142M98.7Very high97.6Very high2 Ų242.2 Ų42.21%0.0121%0.212CC..Hα-helixtrans-62.8-41.9179.1-73.3-178.372.700112.5Y45 R46 V115 W118 F119 Q138 Y139Y45-M142 HydrophobicContact CD2-CE 3.56Å; Y45-M142 HydrophobicContact CE2-CE 4.34Å; Y45-M142 HydrophobicContact CG-CE 4.21Å; R46-M142 WeakPolarHBondContact CG-O 3.31Å; R46-M142 PolarHBondContact NH1-O 3.33Å; V115-M142 HydrophobicContact CG1-CE 3.47Å; V115-M142 VanDerWaalsContact CG1-CE 3.47Å; V115-M142 HydrophobicContact CG1-SD 4.49Å; W118-M142 HydrophobicContact CB-CG 4.44Å; W118-M142 HydrophobicContact CB-SD 3.4Å; W118-M142 WeakPolarHBondContact CB-SD 3.38Å; W118-M142 HydrophobicContact CE3-SD 4.16Å; W118-M142 HydrophobicContact CG-SD 4.42Å; F119-M142 HydrophobicContact CB-CE 4.1Å; F119-M142 HydrophobicContact CB-SD 3.97Å; F119-M142 HydrophobicContact CD2-CE 4.49Å; Q138-M142 WeakPolarHBondContact O-CG 3.28Å; Q138-M142 PolarHBondContact O-N 2.62Å; Q138-M142 VanDerWaalsContact O-N 3.11Å; Y139-M142 WeakPolarHBondContact O-CB 3.39Å; Y139-M142 PolarHBondContact O-N 3.38Å
143V98.4Very high97.6Very high0 Ų039.3 Ų39.30%019%0.193CC..THydrogen-bonded Turntrans-98.213.4-172.8-54.30000113.9I49 F119 Y139 Q141 G145 P177 Y178I49-V143 HydrophobicContact CG1-CB 4.37Å; I49-V143 HydrophobicContact CG1-CG1 3.87Å; F119-V143 HydrophobicContact CD2-CG1 4.15Å; F119-V143 HydrophobicContact CE2-CG1 3.72Å; Y139-V143 HydrophobicContact CD1-CG2 4.44Å; Y139-V143 HydrophobicContact CD2-CG1 4.06Å; Y139-V143 HydrophobicContact CD2-CG2 4.22Å; Y139-V143 HydrophobicContact CE1-CG2 3.97Å; Y139-V143 HydrophobicContact CE2-CB 4.35Å; Y139-V143 HydrophobicContact CE2-CG1 3.67Å; Y139-V143 HydrophobicContact CE2-CG2 3.74Å; Y139-V143 WeakPolarHBondContact O-CG2 3.37Å; Y139-V143 PolarHBondContact O-N 2.91Å; Y139-V143 VanDerWaalsContact O-N 3.11Å; Q141-V143 PolarHBondContact O-N 3Å; V143-G145 PolarHBondContact O-N 2.84Å; V143-G145 VanDerWaalsContact O-N 3.07Å; V143-P177 HydrophobicContact CG2-CB 3.88Å; V143-P177 HydrophobicContact CG2-CG 3.84Å; V143-Y178 HydrophobicContact CB-CD1 4.3Å; V143-Y178 HydrophobicContact CB-CE1 4.28Å; V143-Y178 HydrophobicContact CG2-CD1 3.93Å; V143-Y178 HydrophobicContact CG2-CE1 3.78Å; V143-Y178 WeakPolarHBondContact O-CD1 3.48Å
144K98.3Very high97.6Very high8 Ų831.1 Ų31.14%0.03516%0.159CC..  trans-55.9113.9179.8-172.6175179.7178.70111.4R46 K140 E146 P169 A170 P177R46-K144 PolarHBondContact NH1-O 3.39Å; R46-K144 PolarHBondContact NH2-O 2.87Å; K140-K144 PolarHBondContact O-N 3.08Å; K144-E146 VanDerWaalsContact C-N 3.3Å; K144-E146 WeakPolarHBondContact CE-OE2 3.34Å; K144-E146 HydrophobicContact CG-CB 4.46Å; K144-E146 IonicContact NZ-OE2 3.77Å; K144-E146 PolarHBondContact NZ-OE2 3.48Å; K144-E146 PolarHBondContact O-N 3.06Å; K144-P169 VanDerWaalsContact NZ-CG 3.34Å; K144-P169 PolarHBondContact NZ-O 3.25Å; K144-A170 PolarHBondContact NZ-O 2.9Å; K144-P177 CarbonylContact C-O 3.42Å; K144-P177 WeakPolarHBondContact CA-O 3.3Å
145G94.7Very high97.8Very high7 Ų728.5 Ų28.57%0.07214%0.142CC..  trans-69-27.5-169.900000114.2S64 V143 P177S64-G145 WeakPolarHBondContact CB-O 3.41Å; S64-G145 PolarHBondContact N-O 3.41Å; S64-G145 PolarHBondContact OG-O 3.39Å; V143-G145 PolarHBondContact O-N 2.84Å; V143-G145 VanDerWaalsContact O-N 3.07Å; G145-P177 PolarHBondContact N-O 3.37Å
146E93.3Very high97.8Very high106 Ų10631.2 Ų31.250%0.49515%0.148SC..SBendtrans-69.3169.1179.5-63.6158.1179.600112.5K144 T148K144-E146 VanDerWaalsContact C-N 3.3Å; K144-E146 WeakPolarHBondContact CE-OE2 3.34Å; K144-E146 HydrophobicContact CG-CB 4.46Å; K144-E146 IonicContact NZ-OE2 3.77Å; K144-E146 PolarHBondContact NZ-OE2 3.48Å; K144-E146 PolarHBondContact O-N 3.06Å; E146-T148 PolarHBondContact O-N 3.01Å; E146-T148 VanDerWaalsContact O-N 3.16Å; E146-T148 PolarHBondContact O-OG1 2.64Å
147E93.2Very high97.8Very high146 Ų14632 Ų3268%0.68215%0.154SC*.  trans-52.8123.3172.7-66.3-175.3173.100110.2P169E147-P169 VanDerWaalsContact O-CD 3.27Å; E147-P169 WeakPolarHBondContact O-CD 3.32Å
148T95.8Very high97.7Very high2 Ų233.6 Ų33.61%0.01217%0.172CC..  trans-134.5118.7-175.9-58.70000108.9L66 Q67 E146 Y167 S168L66-T148 HydrophobicContact CD2-CG2 3.94Å; Q67-T148 PolarHBondContact N-O 3.02Å; E146-T148 PolarHBondContact O-N 3.01Å; E146-T148 VanDerWaalsContact O-N 3.16Å; E146-T148 PolarHBondContact O-OG1 2.64Å; T148-Y167 HydrophobicContact CG2-CD1 4.3Å; T148-S168 CarbonylContact C-O 3.57Å; T148-S168 WeakPolarHBondContact CA-O 3.47Å
149E98.4Very high97.6Very high57 Ų5738.9 Ų38.927%0.26620%0.202SC..EExtended strand (participates in β ladder)trans-82.5136.1164.3-68.6-162.3-126.500109.4Q67 N69 L72 F98 Y167 S168Q67-E149 HydrophobicContact CB-CG 4.16Å; Q67-E149 CarbonylContact O-C 3.54Å; Q67-E149 WeakPolarHBondContact O-CA 3.47Å; N69-E149 HydrophobicContact CB-CB 4.15Å; N69-E149 VanDerWaalsContact CB-OE2 3.28Å; N69-E149 WeakPolarHBondContact CB-OE2 3.28Å; N69-E149 PolarHBondContact ND2-OE2 3.23Å; L72-E149 HydrophobicContact CD1-CB 4.11Å; F98-E149 HydrophobicContact CE1-CB 4.44Å; F98-E149 HydrophobicContact CE1-CG 4.44Å; F98-E149 WeakPolarHBondContact CE1-OE1 3.33Å; F98-E149 HydrophobicContact CZ-CB 4.29Å; E149-Y167 CarbonylContact O-C 3.5Å; E149-Y167 VanDerWaalsContact O-CA 3.3Å; E149-Y167 WeakPolarHBondContact O-CA 3.46Å; E149-S168 PolarHBondContact N-O 2.89Å; E149-S168 PolarHBondContact O-N 2.86Å
150I98.6Very high97.6Very high0 Ų043.7 Ų43.70%022%0.22CC..EExtended strand (participates in β ladder)trans-134.3140.1-179.4-173178.7000110.3F39 L66 Q67 W68 N69 C165 N166 Y167F39-I150 HydrophobicContact CD2-CG2 3.84Å; F39-I150 HydrophobicContact CE2-CG2 3.52Å; L66-I150 HydrophobicContact CB-CG2 3.98Å; L66-I150 HydrophobicContact CD1-CG2 4.33Å; L66-I150 HydrophobicContact CD2-CG2 4.47Å; L66-I150 HydrophobicContact CG-CG2 4.5Å; Q67-I150 PolarHBondContact O-N 3.04Å; W68-I150 WeakPolarHBondContact CA-O 3.02Å; N69-I150 PolarHBondContact N-O 3.27Å; I150-C165 HydrophobicContact CD1-CB 4.45Å; I150-N166 WeakPolarHBondContact CA-O 3.32Å; I150-Y167 HydrophobicContact CB-CD1 4.23Å; I150-Y167 HydrophobicContact CD1-CD1 3.88Å; I150-Y167 HydrophobicContact CD1-CE1 3.38Å; I150-Y167 HydrophobicContact CG1-CD1 3.81Å; I150-Y167 HydrophobicContact CG1-CE1 3.8Å
151G98.7Very high97.6Very high0 Ų045.4 Ų45.40%023%0.227CC..EExtended strand (participates in β ladder)trans-140.9131.116700000110.4N166G151-N166 PolarHBondContact N-O 2.91Å; G151-N166 PolarHBondContact O-N 3.33Å
152C98.9Very high97.6Very high3 Ų345.3 Ų45.32%0.0223%0.227CC..EExtended strand (participates in β ladder)trans-123149.7-175.7-55.50000112.3V38 W68 V164 C165V38-C152 HydrophobicContact CG1-CB 4.05Å; W68-C152 HydrophobicContact CH2-CB 4.07Å; W68-C152 HydrophobicContact CZ3-CB 4.28Å; C152-V164 CarbonylContact C-O 3.57Å; C152-V164 WeakPolarHBondContact CA-O 3.25Å; C152-V164 WeakPolarHBondContact CB-O 3.43Å; C152-C165 HydrophobicContact CB-CB 4.14Å; C152-C165 WeakPolarHBondContact CB-SG 2.97Å; C152-C165 WeakPolarHBondContact SG-CB 3.39Å; C152-C165 CovalentContact SG-SG 2.05Å; C152-C165 PolarHBondContact SG-SG 3.48Å
153G98.8Very high97.6Very high0 Ų045.2 Ų45.20%023%0.227CC..EExtended strand (participates in β ladder)trans-124.2146.5171.900000110.7Q77 V164Q77-G153 VanDerWaalsContact OE1-CA 3.25Å; G153-V164 PolarHBondContact N-O 3.5Å; G153-V164 PolarHBondContact O-N 3.26Å
154V98.9Very high97.6Very high15 Ų1545.2 Ų45.29%0.09123%0.227CC..EExtended strand (participates in β ladder)trans-133.5132.7177.1-175.80000109E34 V35 V38 Q77 I111 F161 V163E34-V154 HydrophobicContact CB-CB 3.98Å; E34-V154 HydrophobicContact CB-CG1 3.92Å; E34-V154 HydrophobicContact CB-CG2 4.23Å; E34-V154 HydrophobicContact CG-CG1 4.49Å; V35-V154 HydrophobicContact CG2-CB 4.46Å; V35-V154 HydrophobicContact CG2-CG2 4.16Å; V38-V154 HydrophobicContact CG2-CG2 3.64Å; Q77-V154 PolarHBondContact NE2-O 3.04Å; Q77-V154 PolarHBondContact OE1-O 2.9Å; I111-V154 HydrophobicContact CD1-CG1 4.12Å; I111-V154 HydrophobicContact CG1-CG1 4.29Å; V154-F161 HydrophobicContact CG1-CB 4.49Å; V154-F161 HydrophobicContact CG1-CD1 3.86Å; V154-V163 HydrophobicContact CG1-CG2 4.29Å; V154-V163 HydrophobicContact CG2-CG1 4.34Å; V154-V163 HydrophobicContact CG2-CG2 4.4Å
155Q98.7Very high97.6Very high66 Ų6644.9 Ų44.931%0.30823%0.225SC..EExtended strand (participates in β ladder)trans-129.1132.4172.3-178.86049.200109.7A80 C83 C157 F161 L162A80-Q155 VanDerWaalsContact C-CB 3.49Å; A80-Q155 HydrophobicContact CB-CB 4.01Å; A80-Q155 WeakPolarHBondContact O-CB 3.39Å; A80-Q155 WeakPolarHBondContact O-CG 3.12Å; C83-Q155 WeakPolarHBondContact SG-CG 3.45Å; Q155-C157 PolarHBondContact O-N 3.48Å; Q155-F161 WeakPolarHBondContact O-CA 3.36Å; Q155-L162 PolarHBondContact N-O 2.92Å; Q155-L162 PolarHBondContact O-N 2.86Å
156K98.5Very high97.9Very high125 Ų12544.5 Ų44.554%0.54322%0.221SC..EExtended strand (participates in β ladder)trans-81.1116.5167.2-171.3176.4179.7-179.40108.7S158 R160 F161K156-S158 VanDerWaalsContact CE-O 3.25Å; K156-S158 WeakPolarHBondContact CE-O 3.16Å; K156-R160 CarbonylContact C-O 3.54Å; K156-R160 WeakPolarHBondContact CA-O 3.36Å; K156-F161 HydrophobicContact CB-CD1 4.18Å; K156-F161 HydrophobicContact CB-CE1 4.01Å; K156-F161 HydrophobicContact CD-CE1 4.37Å; K156-F161 HydrophobicContact CD-CZ 4.32Å; K156-F161 HydrophobicContact CG-CD1 4.5Å; K156-F161 HydrophobicContact CG-CE1 4.17Å; K156-F161 HydrophobicContact CG-CZ 4.4Å
157C98Very high98.1Very high20 Ų2039.6 Ų39.614%0.13520%0.198CC..EExtended strand (participates in β ladder)trans-112.593.2-178.4-580000108.4C83 Q155 N159 R160C83-C157 WeakPolarHBondContact CA-SG 2.83Å; C83-C157 HydrophobicContact CB-CB 3.66Å; C83-C157 WeakPolarHBondContact CB-SG 3.33Å; C83-C157 VanDerWaalsContact SG-CA 3.54Å; C83-C157 WeakPolarHBondContact SG-CB 3.38Å; C83-C157 CovalentContact SG-SG 2.04Å; C83-C157 PolarHBondContact SG-SG 3.31Å; Q155-C157 PolarHBondContact O-N 3.48Å; C157-N159 PolarHBondContact O-N 3.27Å; C157-N159 VanDerWaalsContact O-N 3.15Å; C157-R160 PolarHBondContact N-O 2.7Å; C157-R160 PolarHBondContact O-N 2.99Å; C157-R160 VanDerWaalsContact O-N 3.16Å
158S96.3Very high98.4Very high110 Ų11033.1 Ų33.177%0.76917%0.169SC*.THydrogen-bonded Turntrans56.7-112.1-168.6-56.50000112.3K156K156-S158 VanDerWaalsContact CE-O 3.25Å; K156-S158 WeakPolarHBondContact CE-O 3.16Å
159N96.9Very high98.5Very high142 Ų14235 Ų3576%0.75918%0.181SC*.THydrogen-bonded Turntrans-9812-177.8-67.3-30.6000113.4C157C157-N159 PolarHBondContact O-N 3.27Å; C157-N159 VanDerWaalsContact O-N 3.15Å
160R98.4Very high98.5Very high100 Ų10033.4 Ų33.438%0.37718%0.178SC..EExtended strand (participates in β ladder)trans-132.6164.8-173.8-57.5176.661.286.67.3110.2D107 K156 C157D107-R160 PolarHBondContact O-NH2 3.43Å; D107-R160 WeakPolarHBondContact OD1-CB 3.34Å; D107-R160 IonicContact OD1-CZ 2.74Å; D107-R160 IonicContact OD1-NE 3.45Å; D107-R160 PolarHBondContact OD1-NE 2.83Å; D107-R160 IonicContact OD1-NH2 3.55Å; D107-R160 PolarHBondContact OD1-NH2 3.27Å; D107-R160 IonicContact OD2-NE 2.8Å; K156-R160 CarbonylContact C-O 3.54Å; K156-R160 WeakPolarHBondContact CA-O 3.36Å; C157-R160 PolarHBondContact N-O 2.7Å; C157-R160 PolarHBondContact O-N 2.99Å; C157-R160 VanDerWaalsContact O-N 3.16Å
161F98.8Very high98.5Very high41 Ų4134 Ų3418%0.1818%0.183CC..EExtended strand (participates in β ladder)trans-114.7126.7175.2-66-90.5000108.8E34 D107 S108 P109 I111 V154 Q155 K156 V163E34-F161 HydrophobicContact CG-CE1 4.48Å; D107-F161 WeakPolarHBondContact CA-O 3.2Å; S108-F161 PolarHBondContact N-O 3.46Å; S108-F161 PolarHBondContact O-N 3.43Å; P109-F161 WeakPolarHBondContact O-CD2 3.48Å; I111-F161 HydrophobicContact CD1-CD1 4.26Å; I111-F161 HydrophobicContact CD1-CE1 4.36Å; I111-F161 HydrophobicContact CG1-CB 4.28Å; I111-F161 HydrophobicContact CG1-CD1 4.06Å; I111-F161 HydrophobicContact CG1-CD2 4.44Å; I111-F161 HydrophobicContact CG1-CG 4.01Å; V154-F161 HydrophobicContact CG1-CB 4.49Å; V154-F161 HydrophobicContact CG1-CD1 3.86Å; Q155-F161 WeakPolarHBondContact O-CA 3.36Å; K156-F161 HydrophobicContact CB-CD1 4.18Å; K156-F161 HydrophobicContact CB-CE1 4.01Å; K156-F161 HydrophobicContact CD-CE1 4.37Å; K156-F161 HydrophobicContact CD-CZ 4.32Å; K156-F161 HydrophobicContact CG-CD1 4.5Å; K156-F161 HydrophobicContact CG-CE1 4.17Å; K156-F161 HydrophobicContact CG-CZ 4.4Å; F161-V163 HydrophobicContact CB-CG2 4.24Å
162L98.9Very high98.4Very high2 Ų237.8 Ų37.81%0.0120%0.201CC..EExtended strand (participates in β ladder)trans-91.5115.4163.1-169.765.6000107.4D84 Y85 I105 D107 Q155D84-L162 WeakPolarHBondContact O-CD2 3.48Å; Y85-L162 HydrophobicContact CD2-CD1 4.24Å; I105-L162 HydrophobicContact CG2-CD1 3.7Å; D107-L162 HydrophobicContact CB-CD1 4.03Å; Q155-L162 PolarHBondContact N-O 2.92Å; Q155-L162 PolarHBondContact O-N 2.86Å
163V98.9Very high98.3Very high0 Ų045 Ų450%023%0.234CC..EExtended strand (participates in β ladder)trans-111.1126-179.5-177.10000108V38 I105 A106 I111 A114 W118 V154 F161V38-V163 HydrophobicContact CG1-CG1 4.02Å; V38-V163 HydrophobicContact CG2-CG1 3.62Å; I105-V163 WeakPolarHBondContact CA-O 3.27Å; A106-V163 PolarHBondContact N-O 3.04Å; A106-V163 PolarHBondContact O-N 3.29Å; I111-V163 HydrophobicContact CG1-CG2 4.33Å; A114-V163 HydrophobicContact CB-CB 4.05Å; A114-V163 HydrophobicContact CB-CG2 3.69Å; W118-V163 HydrophobicContact CH2-CB 4.39Å; W118-V163 HydrophobicContact CH2-CG1 3.79Å; W118-V163 HydrophobicContact CZ3-CG1 4.43Å; V154-V163 HydrophobicContact CG1-CG2 4.29Å; V154-V163 HydrophobicContact CG2-CG1 4.34Å; V154-V163 HydrophobicContact CG2-CG2 4.4Å; F161-V163 HydrophobicContact CB-CG2 4.24Å
164V98.9Very high98.2Very high0 Ų050.7 Ų50.70%027%0.265CS..EExtended strand (participates in β ladder)trans-126.1133.3178.2-177.60000108.4A76 T79 A80 Q103 N104 I105 C152 G153A76-V164 HydrophobicContact CB-CB 4.19Å; A76-V164 HydrophobicContact CB-CG1 3.9Å; T79-V164 HydrophobicContact CG2-CG1 4.42Å; T79-V164 HydrophobicContact CG2-CG2 4.16Å; A80-V164 HydrophobicContact CB-CB 4.41Å; A80-V164 HydrophobicContact CB-CG2 3.95Å; Q103-V164 HydrophobicContact CG-CG1 3.94Å; N104-V164 WeakPolarHBondContact O-CA 3.39Å; I105-V164 HydrophobicContact CD1-CG2 4.38Å; I105-V164 HydrophobicContact CG1-CG1 4.26Å; I105-V164 HydrophobicContact CG1-CG2 4.14Å; I105-V164 HydrophobicContact CG2-CG2 4.28Å; C152-V164 CarbonylContact C-O 3.57Å; C152-V164 WeakPolarHBondContact CA-O 3.25Å; C152-V164 WeakPolarHBondContact CB-O 3.43Å; G153-V164 PolarHBondContact N-O 3.5Å; G153-V164 PolarHBondContact O-N 3.26Å
165C98.9Very high98.1Very high0 Ų054.4 Ų54.40%028%0.28CS..EExtended strand (participates in β ladder)trans-129.6133.2169.7-70.80000109.6V38 Q103 N104 W118 I150 C152 Y167V38-C165 WeakPolarHBondContact CG1-SG 3.45Å; Q103-C165 WeakPolarHBondContact CA-O 3.47Å; N104-C165 PolarHBondContact N-O 2.86Å; N104-C165 PolarHBondContact O-N 2.91Å; W118-C165 HydrophobicContact CH2-CB 4.22Å; W118-C165 HydrophobicContact CZ3-CB 4.26Å; I150-C165 HydrophobicContact CD1-CB 4.45Å; C152-C165 HydrophobicContact CB-CB 4.14Å; C152-C165 WeakPolarHBondContact CB-SG 2.97Å; C152-C165 WeakPolarHBondContact SG-CB 3.39Å; C152-C165 CovalentContact SG-SG 2.05Å; C152-C165 PolarHBondContact SG-SG 3.48Å; C165-Y167 HydrophobicContact CB-CE1 4.27Å; C165-Y167 HydrophobicContact CB-CE2 3.59Å; C165-Y167 VanDerWaalsContact CB-CZ 3.44Å; C165-Y167 WeakPolarHBondContact CB-OH 3.4Å; C165-Y167 WeakPolarHBondContact O-CE2 3.3Å
166N98.9Very high98.1Very high0 Ų055.2 Ų55.20%028%0.284CS..EExtended strand (participates in β ladder)trans-107.1140.5172-63.1-27.6000109.1L72 A76 M93 V101 A102 Q103 I150 G151L72-N166 HydrophobicContact CB-CB 4.09Å; L72-N166 HydrophobicContact CD2-CB 4.04Å; L72-N166 PolarHBondContact O-ND2 3.23Å; L72-N166 VanDerWaalsContact O-ND2 3.14Å; A76-N166 PolarHBondContact N-ND2 3.48Å; M93-N166 HydrophobicContact CE-CB 4.33Å; V101-N166 HydrophobicContact CG1-CB 4.03Å; A102-N166 CarbonylContact O-C 3.57Å; A102-N166 VanDerWaalsContact O-CA 3.27Å; A102-N166 WeakPolarHBondContact O-CA 3.49Å; Q103-N166 WeakPolarHBondContact CG-OD1 3.45Å; Q103-N166 PolarHBondContact NE2-OD1 3.02Å; I150-N166 WeakPolarHBondContact CA-O 3.32Å; G151-N166 PolarHBondContact N-O 2.91Å; G151-N166 PolarHBondContact O-N 3.33Å
167Y98.8Very high98.1Very high2 Ų249.6 Ų49.61%0.00826%0.26CS..EExtended strand (participates in β ladder)trans-132.6141.6-173-48.9-102.5000110.8H42 V101 A102 N104 Q141 T148 E149 I150 C165H42-Y167 AromaticContact CD2-CE1 3.84Å; H42-Y167 AromaticContact NE2-CE1 3.56Å; H42-Y167 AromaticContact NE2-CZ 3.54Å; H42-Y167 PolarHBondContact NE2-OH 3.48Å; V101-Y167 CarbonylContact C-O 3.56Å; V101-Y167 VanDerWaalsContact CA-O 3.22Å; V101-Y167 WeakPolarHBondContact CA-O 3.05Å; V101-Y167 WeakPolarHBondContact CG1-O 3.49Å; A102-Y167 PolarHBondContact N-O 2.83Å; A102-Y167 PolarHBondContact O-N 2.83Å; N104-Y167 HydrophobicContact CB-CE2 3.85Å; N104-Y167 PolarHBondContact ND2-OH 3.29Å; Q141-Y167 HydrophobicContact CG-CD1 3.91Å; Q141-Y167 HydrophobicContact CG-CD2 3.37Å; Q141-Y167 HydrophobicContact CG-CE1 4.26Å; Q141-Y167 HydrophobicContact CG-CE2 3.79Å; Q141-Y167 HydrophobicContact CG-CG 3.44Å; Q141-Y167 VanDerWaalsContact CG-CG 3.44Å; Q141-Y167 VanDerWaalsContact NE2-CB 3.3Å; T148-Y167 HydrophobicContact CG2-CD1 4.3Å; E149-Y167 CarbonylContact O-C 3.5Å; E149-Y167 VanDerWaalsContact O-CA 3.3Å; E149-Y167 WeakPolarHBondContact O-CA 3.46Å; I150-Y167 HydrophobicContact CB-CD1 4.23Å; I150-Y167 HydrophobicContact CD1-CD1 3.88Å; I150-Y167 HydrophobicContact CD1-CE1 3.38Å; I150-Y167 HydrophobicContact CG1-CD1 3.81Å; I150-Y167 HydrophobicContact CG1-CE1 3.8Å; C165-Y167 HydrophobicContact CB-CE1 4.27Å; C165-Y167 HydrophobicContact CB-CE2 3.59Å; C165-Y167 VanDerWaalsContact CB-CZ 3.44Å; C165-Y167 WeakPolarHBondContact CB-OH 3.4Å; C165-Y167 WeakPolarHBondContact O-CE2 3.3Å
168S98.6Very high98.1Very high10 Ų1049.1 Ų49.17%0.0726%0.255CS..EExtended strand (participates in β ladder)trans-133.6134170.3-179.50000110.5F98 S100 T148 E149F98-S168 WeakPolarHBondContact CB-OG 3.47Å; F98-S168 WeakPolarHBondContact CD1-OG 3.45Å; F98-S168 VanDerWaalsContact CG-OG 3.23Å; F98-S168 WeakPolarHBondContact CG-OG 3.35Å; S100-S168 PolarHBondContact O-OG 2.86Å; T148-S168 CarbonylContact C-O 3.57Å; T148-S168 WeakPolarHBondContact CA-O 3.47Å; E149-S168 PolarHBondContact N-O 2.89Å; E149-S168 PolarHBondContact O-N 2.86Å
169P98.1Very high98.2Very high41 Ų4149.1 Ų49.127%0.26624%0.243SC..SBendcis-75.4161.1-5.96.37.5000111.4Q141 K144 E147Q141-P169 PolarHBondContact NE2-O 3.45Å; K144-P169 VanDerWaalsContact NZ-CG 3.34Å; K144-P169 PolarHBondContact NZ-O 3.25Å; E147-P169 VanDerWaalsContact O-CD 3.27Å; E147-P169 WeakPolarHBondContact O-CD 3.32Å
170A98.3Very high98.2Very high24 Ų2447.3 Ų47.320%0.19823%0.228CC..PPolyproline II helixtrans-58.1146.817000000111.2S100 A102 K144S100-A170 PolarHBondContact OG-N 2.99Å; S100-A170 VanDerWaalsContact OG-N 3.07Å; A102-A170 HydrophobicContact CB-CB 3.86Å; K144-A170 PolarHBondContact NZ-O 2.9Å
171A98.2Very high98Very high14 Ų1443 Ų4312%0.11622%0.215CC..PPolyproline II helixtrans-72.2142.2168.900000110.1M137 K140 Q141M137-A171 HydrophobicContact CE-CB 4.26Å; M137-A171 WeakPolarHBondContact CE-O 3.41Å; K140-A171 HydrophobicContact CB-CB 4.25Å; Q141-A171 HydrophobicContact CB-CB 4.27Å
172E97.6Very high97.7Very high78 Ų7844.8 Ų44.836%0.36423%0.229SC..PPolyproline II helixtrans-95.8137.2-177.3-64.5172.5-96.500110.1K140 K175K140-E172 VanDerWaalsContact CE-O 3.23Å; K140-E172 WeakPolarHBondContact CE-O 3.25Å; K140-E172 PolarHBondContact NZ-O 3.27Å; E172-K175 HydrophobicContact CB-CB 4.26Å; E172-K175 HydrophobicContact CB-CD 4.3Å; E172-K175 HydrophobicContact CB-CG 4.31Å; E172-K175 WeakPolarHBondContact OE1-CD 3.29Å; E172-K175 IonicContact OE1-NZ 2.69Å; E172-K175 PolarHBondContact OE1-NZ 3.36Å; E172-K175 VanDerWaalsContact OE2-CE 3.23Å; E172-K175 WeakPolarHBondContact OE2-CE 3.46Å; E172-K175 IonicContact OE2-NZ 2.69Å; E172-K175 PolarHBondContact OE2-NZ 3.07Å
173E96.4Very high97.3Very high155 Ų15551 Ų5172%0.72426%0.258SS*.THydrogen-bonded Turntrans-68-38.5-177.5-172.4176171.200111.6N130 M137 K140 K175N130-E173 PolarHBondContact ND2-O 3.31Å; N130-E173 VanDerWaalsContact ND2-O 3.08Å; M137-E173 HydrophobicContact SD-CB 4.29Å; M137-E173 HydrophobicContact SD-CG 4.37Å; K140-E173 PolarHBondContact NZ-O 2.96Å; E173-K175 VanDerWaalsContact C-N 3.33Å; E173-K175 PolarHBondContact O-N 3.46Å
174D96.9Very high96.7Very high120 Ų12058.6 Ų58.664%0.64229%0.294SS*.THydrogen-bonded Turntrans-83.9-0.9-175.166.7-33.5000114.5N130N130-D174 PolarHBondContact ND2-O 3.17Å
175K97.8Very high96.2Very high93 Ų9360 Ų6040%0.40430%0.301SS..SBendtrans-121.3148.1177.5-61.7-177.8-171.9160.50113.3N130 K140 E172 E173N130-K175 PolarHBondContact ND2-N 2.93Å; N130-K175 PolarHBondContact OD1-O 3.15Å; K140-K175 WeakPolarHBondContact CE-O 3.13Å; K140-K175 PolarHBondContact NZ-O 3.43Å; E172-K175 HydrophobicContact CB-CB 4.26Å; E172-K175 HydrophobicContact CB-CD 4.3Å; E172-K175 HydrophobicContact CB-CG 4.31Å; E172-K175 WeakPolarHBondContact OE1-CD 3.29Å; E172-K175 IonicContact OE1-NZ 2.69Å; E172-K175 PolarHBondContact OE1-NZ 3.36Å; E172-K175 VanDerWaalsContact OE2-CE 3.23Å; E172-K175 WeakPolarHBondContact OE2-CE 3.46Å; E172-K175 IonicContact OE2-NZ 2.69Å; E172-K175 PolarHBondContact OE2-NZ 3.07Å; E173-K175 VanDerWaalsContact C-N 3.33Å; E173-K175 PolarHBondContact O-N 3.46Å
176Q98.5Very high95.7Very high83 Ų8360.5 Ų60.539%0.38831%0.305SS..  trans-59.5145.6166.8-66.684.6-6.700110.6Y125 F127 N130 Y178Y125-Q176 WeakPolarHBondContact OH-CA 3.3Å; F127-Q176 HydrophobicContact CD1-CG 4.26Å; F127-Q176 HydrophobicContact CE1-CB 4.38Å; F127-Q176 HydrophobicContact CE1-CG 3.92Å; F127-Q176 HydrophobicContact CE2-CB 3.94Å; F127-Q176 HydrophobicContact CE2-CG 4.2Å; F127-Q176 HydrophobicContact CZ-CB 3.84Å; F127-Q176 HydrophobicContact CZ-CG 3.9Å; F127-Q176 WeakPolarHBondContact O-CG 3.48Å; N130-Q176 HydrophobicContact CB-CG 4.31Å; Q176-Y178 PolarHBondContact O-N 3.5Å
177P98.3Very high94.7Very high6 Ų666.5 Ų66.54%0.03934%0.337CS..SBendtrans-69.3-19.8-177.727.1-33.9000113.3Y125 K140 V143 K144 G145Y125-P177 HydrophobicContact CE1-CG 4.29Å; Y125-P177 VanDerWaalsContact OH-CD 3.28Å; Y125-P177 WeakPolarHBondContact OH-CD 3.4Å; K140-P177 HydrophobicContact CB-CB 4.14Å; K140-P177 HydrophobicContact CG-CB 4.28Å; K140-P177 HydrophobicContact CG-CG 4.17Å; K140-P177 WeakPolarHBondContact O-CB 3.21Å; V143-P177 HydrophobicContact CG2-CB 3.88Å; V143-P177 HydrophobicContact CG2-CG 3.84Å; K144-P177 CarbonylContact C-O 3.42Å; K144-P177 WeakPolarHBondContact CA-O 3.3Å; G145-P177 PolarHBondContact N-O 3.37Å
178Y98.1Very high93.2Very high11 Ų1170.2 Ų70.24%0.04336%0.357CS..SBendtrans-152.4162.2179.152-95.8000110.6I49 P58 A60 M63 F127 V143 Q176I49-Y178 HydrophobicContact CG2-CD1 4.38Å; I49-Y178 HydrophobicContact CG2-CE1 3.7Å; I49-Y178 HydrophobicContact CG2-CE2 3.94Å; I49-Y178 VanDerWaalsContact CG2-CZ 3.42Å; I49-Y178 WeakPolarHBondContact CG2-OH 3.42Å; P58-Y178 HydrophobicContact CG-CE2 4.37Å; P58-Y178 VanDerWaalsContact O-CE2 3.24Å; P58-Y178 WeakPolarHBondContact O-CE2 3.21Å; P58-Y178 PolarHBondContact O-OH 3.03Å; A60-Y178 HydrophobicContact CB-CD2 3.47Å; A60-Y178 VanDerWaalsContact CB-CD2 3.47Å; A60-Y178 HydrophobicContact CB-CE2 4.03Å; A60-Y178 HydrophobicContact CB-CG 3.77Å; M63-Y178 HydrophobicContact CE-CD1 4.44Å; F127-Y178 HydrophobicContact CD2-CE1 4.31Å; F127-Y178 AromaticContact CD2-CE2 3.92Å; F127-Y178 HydrophobicContact CD2-CE2 3.92Å; F127-Y178 AromaticContact CD2-CZ 3.75Å; F127-Y178 HydrophobicContact CE2-CD1 4.29Å; F127-Y178 AromaticContact CE2-CD2 3.56Å; F127-Y178 HydrophobicContact CE2-CD2 3.56Å; F127-Y178 AromaticContact CE2-CE1 3.99Å; F127-Y178 HydrophobicContact CE2-CE1 3.99Å; F127-Y178 AromaticContact CE2-CE2 3.24Å; F127-Y178 HydrophobicContact CE2-CE2 3.24Å; F127-Y178 HydrophobicContact CE2-CG 4.1Å; F127-Y178 AromaticContact CE2-CZ 3.48Å; F127-Y178 VanDerWaalsContact CE2-CZ 3.48Å; F127-Y178 AromaticContact CZ-CD2 3.98Å; F127-Y178 HydrophobicContact CZ-CD2 3.98Å; F127-Y178 AromaticContact CZ-CE2 3.88Å; F127-Y178 HydrophobicContact CZ-CE2 3.88Å; F127-Y178 WeakPolarHBondContact CZ-O 3.32Å; V143-Y178 HydrophobicContact CB-CD1 4.3Å; V143-Y178 HydrophobicContact CB-CE1 4.28Å; V143-Y178 HydrophobicContact CG2-CD1 3.93Å; V143-Y178 HydrophobicContact CG2-CE1 3.78Å; V143-Y178 WeakPolarHBondContact O-CD1 3.48Å; Q176-Y178 PolarHBondContact O-N 3.5Å
179E97.2Very high91.3Very high110 Ų11074.6 Ų74.651%0.51438%0.383SS..  trans-73.2132.9173-169.8-175.9165.200110.4A60 K61 G181A60-E179 WeakPolarHBondContact CA-O 3.26Å; K61-E179 HydrophobicContact CB-CB 4.31Å; K61-E179 HydrophobicContact CB-CG 4.36Å; K61-E179 HydrophobicContact CD-CG 4.07Å; K61-E179 WeakPolarHBondContact CD-OE1 3.4Å; K61-E179 WeakPolarHBondContact CD-OE2 3.32Å; K61-E179 PolarHBondContact N-O 3.07Å; K61-E179 IonicContact NZ-OE1 3.16Å; K61-E179 PolarHBondContact NZ-OE1 3.49Å; K61-E179 IonicContact NZ-OE2 3.19Å; E179-G181 PolarHBondContact O-N 3.33Å
180K97.2Very high89.2Confident104 Ų10480.6 Ų80.645%0.45241%0.413SS..BIsolated β-bridgetrans-63.7122.8178.9-169169.8-178.8170.30111.1P58 F127 D128P58-K180 HydrophobicContact CB-CD 4.22Å; P58-K180 HydrophobicContact CB-CG 3.77Å; P58-K180 HydrophobicContact CG-CD 4.23Å; P58-K180 HydrophobicContact CG-CG 3.94Å; F127-K180 HydrophobicContact CD1-CD 4.5Å; F127-K180 HydrophobicContact CE1-CB 3.75Å; F127-K180 HydrophobicContact CE1-CD 4.14Å; F127-K180 HydrophobicContact CE1-CG 4.13Å; F127-K180 HydrophobicContact CZ-CB 4.05Å; D128-K180 VanDerWaalsContact CG-NZ 3.34Å; D128-K180 IonicContact OD1-NZ 2.86Å; D128-K180 PolarHBondContact OD1-NZ 3.39Å; D128-K180 IonicContact OD2-NZ 2.79Å; D128-K180 PolarHBondContact OD2-NZ 3.27Å
181G95.2Very high87.1Confident10 Ų1083.5 Ų83.510%0.10343%0.425CS..  trans-91-174.9170.500000112.8P59 E179 N185P59-G181 WeakPolarHBondContact O-CA 3.44Å; P59-G181 PolarHBondContact O-N 3.28Å; E179-G181 PolarHBondContact O-N 3.33Å; G181-N185 WeakPolarHBondContact CA-OD1 3.35Å
182T93Very high84.9Confident77 Ų7785 Ų8547%0.47244%0.437SS..  trans-113.2172.4173.468.60000110.4P59 E184 N185P59-T182 VanDerWaalsContact CG-O 3.31Å; P59-T182 WeakPolarHBondContact CG-O 3.5Å; T182-E184 PolarHBondContact O-N 3.42Å; T182-E184 PolarHBondContact OG1-N 3.49Å; T182-N185 PolarHBondContact N-OD1 3.06Å; T182-N185 WeakPolarHBondContact O-CB 3.34Å; T182-N185 PolarHBondContact O-N 3.33Å; T182-N185 VanDerWaalsContact O-N 3.08Å; T182-N185 PolarHBondContact O-OD1 3.35Å; T182-N185 PolarHBondContact OG1-OD1 2.89Å
183Q88.8Confident82.7Confident132 Ų13287.2 Ų87.262%0.61745%0.448SS*.G310 helixtrans-58.4-30.3176-170.860.843.400112.6C52 N185 C186C52-Q183 VanDerWaalsContact SG-CD 3.55Å; C52-Q183 PolarHBondContact SG-NE2 3.22Å; C52-Q183 PolarHBondContact SG-OE1 3Å; Q183-N185 PolarHBondContact O-N 3.08Å; Q183-C186 WeakPolarHBondContact O-CB 3.29Å; Q183-C186 PolarHBondContact O-N 2.82Å; Q183-C186 VanDerWaalsContact O-N 3.13Å
184E87.9Confident80.1Confident160 Ų16092 Ų9275%0.74846%0.461SS*.G310 helixtrans-62.7-28.5178-61.8177.5177.700112.1T182 C186T182-E184 PolarHBondContact O-N 3.42Å; T182-E184 PolarHBondContact OG1-N 3.49Å; E184-C186 PolarHBondContact O-N 3.5Å
185N87.1Confident79.3Confident30 Ų3090.6 Ų90.616%0.1645%0.452CS..G310 helixtrans-71.8-11.6178.5-60.8116.3000113.6G181 T182 Q183 D187G181-N185 WeakPolarHBondContact CA-OD1 3.35Å; T182-N185 PolarHBondContact N-OD1 3.06Å; T182-N185 WeakPolarHBondContact O-CB 3.34Å; T182-N185 PolarHBondContact O-N 3.33Å; T182-N185 VanDerWaalsContact O-N 3.08Å; T182-N185 PolarHBondContact O-OD1 3.35Å; T182-N185 PolarHBondContact OG1-OD1 2.89Å; Q183-N185 PolarHBondContact O-N 3.08Å; N185-D187 VanDerWaalsContact C-N 3.3Å
186C87.8Confident78.3Confident11 Ų1190.4 Ų90.47%0.07445%0.454CS..G310 helixtrans-80.5-11.2-177.3-67.60000113.8R50 F51 C52 P59 Q183 E184R50-C186 PolarHBondContact O-SG 3.19Å; F51-C186 VanDerWaalsContact CD1-O 3.27Å; F51-C186 WeakPolarHBondContact CD1-O 3.43Å; C52-C186 HydrophobicContact CB-CB 3.82Å; C52-C186 WeakPolarHBondContact CB-SG 3.39Å; C52-C186 PolarHBondContact N-SG 3.41Å; C52-C186 WeakPolarHBondContact SG-CB 3.43Å; C52-C186 CovalentContact SG-SG 2.01Å; C52-C186 PolarHBondContact SG-SG 3.23Å; P59-C186 WeakPolarHBondContact CB-SG 3.44Å; Q183-C186 WeakPolarHBondContact O-CB 3.29Å; Q183-C186 PolarHBondContact O-N 2.82Å; Q183-C186 VanDerWaalsContact O-N 3.13Å; E184-C186 PolarHBondContact O-N 3.5Å
187D78.4Confident77.2Confident126 Ų12690.8 Ų90.867%0.67446%0.458SS*.G310 helixtrans-100.5-3.1-179.5-63.1-34.6000113.1N185 V189N185-D187 VanDerWaalsContact C-N 3.3Å; D187-V189 WeakPolarHBondContact O-CG2 3.42Å; D187-V189 PolarHBondContact O-N 3.49Å
188D66.7Low75.9Confident79 Ų7995.8 Ų95.842%0.42248%0.483SS..  trans-74.886.8-179.3-70.5-30.3000111.1R50 D190R50-D188 PolarHBondContact NE-O 3.18Å; R50-D188 PolarHBondContact NH2-O 3.04Å; D188-D190 VanDerWaalsContact C-N 3.34Å; D188-D190 PolarHBondContact O-N 2.97Å
189V59.5Low74.6Confident103 Ų103101.1 Ų101.162%0.62451%0.51SS*.G310 helixtrans-77.5-14.5-175.8-156.60000113.6D187 D191 A192D187-V189 WeakPolarHBondContact O-CG2 3.42Å; D187-V189 PolarHBondContact O-N 3.49Å; V189-D191 PolarHBondContact O-N 3.41Å; V189-A192 PolarHBondContact O-N 3.23Å; V189-A192 VanDerWaalsContact O-N 3.15Å
190D54.2Low73.1Confident166 Ų166100.5 Ų100.589%0.88851%0.51SS*.G310 helixtrans-62.5-7.8-166.3-83-17.5000115.8D188D188-D190 VanDerWaalsContact C-N 3.34Å; D188-D190 PolarHBondContact O-N 2.97Å
191D53.9Low71.3Confident85 Ų85100.3 Ų100.346%0.45551%0.514SS..G310 helixtrans-122.85.8-179.8-79.6-52.8000115.9K65 V189 E193K65-D191 VanDerWaalsContact CE-OD1 3.26Å; K65-D191 WeakPolarHBondContact CE-OD1 3.2Å; K65-D191 IonicContact NZ-OD1 2.64Å; K65-D191 PolarHBondContact NZ-OD1 3.25Å; V189-D191 PolarHBondContact O-N 3.41Å; D191-E193 VanDerWaalsContact C-N 3.34Å; D191-E193 PolarHBondContact O-N 3.14Å
192A52.1Low69.5Low45 Ų45107.2 Ų107.237%0.37255%0.545SS..  trans-7678.3179.500000112.2F51 V189F51-A192 HydrophobicContact CE2-CB 4.04Å; F51-A192 HydrophobicContact CZ-CB 3.87Å; V189-A192 PolarHBondContact O-N 3.23Å; V189-A192 VanDerWaalsContact O-N 3.15Å
193E51.7Low67.5Low126 Ų126109.8 Ų109.859%0.58955%0.552SS**  trans-75.3125.3167-82.5-172170.900111.3D191D191-E193 VanDerWaalsContact C-N 3.34Å; D191-E193 PolarHBondContact O-N 3.14Å
194Y42.2Very low65.6Low254 Ų254107.7 Ų107.7100%0.99655%0.546SS*.  trans-85.80169.8-176.8-87.8000111.6Q40Q40-Y194 VanDerWaalsContact CD-OXT 3.29Å; Q40-Y194 PolarHBondContact NE2-OXT 3.36Å; Q40-Y194 PolarHBondContact OE1-OXT 3.28Å

Retrieved 194 of 194 residues in 45.2 ms (Link to these results)

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