A0A3Q0KVK8_SCHMA Loading...

Lactadherin

AlphaFold DB , UniProt , Accession A0A3Q0KVK8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 703 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
1M57.9Low75.4Confident205 Ų205129.8 Ų129.8100%1.0163%0.631SS**  0-65.20-64.3-178.396.100113.4S3 L4M1-S3 VanDerWaalsContact C-N 3.29Å; M1-S3 PolarHBondContact O-N 2.78Å; M1-L4 PolarHBondContact O-N 3.29Å
2K62.3Low76.6Confident193 Ų193129.7 Ų129.784%0.83963%0.625SS**Hα-helixtrans-46.3-41.1-171.9-69.2-170.6178-176.80116.1L4 L5 Y6K2-L4 PolarHBondContact O-N 3.17Å; K2-L5 PolarHBondContact O-N 3.37Å; K2-Y6 PolarHBondContact O-N 3.36Å
3S65.6Low77.6Confident85 Ų85124.8 Ų124.859%0.59460%0.604SS**Hα-helixtrans-59.4-38.8177.51790000114.3M1 L5 Y6 H7M1-S3 VanDerWaalsContact C-N 3.29Å; M1-S3 PolarHBondContact O-N 2.78Å; S3-L5 PolarHBondContact O-N 2.71Å; S3-Y6 PolarHBondContact O-N 3.31Å; S3-H7 PolarHBondContact O-N 3.48Å; S3-H7 VanDerWaalsContact O-N 3.12Å
4L67.7Low78.3Confident120 Ų120125 Ų12563%0.62861%0.606SS**Hα-helixtrans-66.3-36.6-178.8-76.5157.4000112.5M1 K2 Y6 H7 N8M1-L4 PolarHBondContact O-N 3.29Å; K2-L4 PolarHBondContact O-N 3.17Å; L4-Y6 VanDerWaalsContact C-N 3.32Å; L4-Y6 PolarHBondContact O-N 3.41Å; L4-H7 PolarHBondContact O-N 3.02Å; L4-N8 PolarHBondContact O-N 2.99Å; L4-N8 VanDerWaalsContact O-N 3.08Å
5L72.3Confident79.2Confident129 Ų129123 Ų12368%0.67560%0.598SS**Hα-helixtrans-65.3-37.8176.2-72.6165.7000111.6K2 S3 Y9K2-L5 PolarHBondContact O-N 3.37Å; S3-L5 PolarHBondContact O-N 2.71Å; L5-Y9 WeakPolarHBondContact O-CB 3.47Å; L5-Y9 PolarHBondContact O-N 3.49Å
6Y81.6Confident79.9Confident155 Ų155119.8 Ų119.861%0.60858%0.584SS**Hα-helixtrans-69.1-42.1178.1-168.2-111.1000112.1K2 S3 L4 Y9 L10K2-Y6 PolarHBondContact O-N 3.36Å; S3-Y6 PolarHBondContact O-N 3.31Å; L4-Y6 VanDerWaalsContact C-N 3.32Å; L4-Y6 PolarHBondContact O-N 3.41Å; Y6-Y9 PolarHBondContact O-N 3.07Å; Y6-L10 HydrophobicContact CD1-CD1 3.89Å; Y6-L10 HydrophobicContact CE1-CD1 3.59Å; Y6-L10 HydrophobicContact CE1-CG 4.26Å; Y6-L10 WeakPolarHBondContact O-CG 3.3Å; Y6-L10 PolarHBondContact O-N 3Å
7H79.3Confident80.4Confident110 Ų110118.5 Ų118.551%0.50958%0.579SS.*Hα-helixtrans-61.2-44173.8-95.3-69.2000113S3 L4 Y9 L10 L11S3-H7 PolarHBondContact O-N 3.48Å; S3-H7 VanDerWaalsContact O-N 3.12Å; L4-H7 PolarHBondContact O-N 3.02Å; H7-Y9 VanDerWaalsContact C-N 3.34Å; H7-Y9 PolarHBondContact O-N 3.12Å; H7-L10 PolarHBondContact O-N 2.9Å; H7-L11 PolarHBondContact O-N 2.92Å
8N82.4Confident80.9Confident104 Ų104118 Ų11856%0.55658%0.579SS**Hα-helixtrans-64.8-37.6177-75.51000112.1L4 L11 F12L4-N8 PolarHBondContact O-N 2.99Å; L4-N8 VanDerWaalsContact O-N 3.08Å; N8-L11 PolarHBondContact O-N 3.37Å; N8-F12 WeakPolarHBondContact O-CB 3.15Å; N8-F12 PolarHBondContact O-N 3.35Å
9Y87.4Confident81.2Confident149 Ų149116.9 Ų116.958%0.58458%0.575SS**Hα-helixtrans-66.1-40.7175.8-174.5-105.2000112.3L5 Y6 H7 F12 N13L5-Y9 WeakPolarHBondContact O-CB 3.47Å; L5-Y9 PolarHBondContact O-N 3.49Å; Y6-Y9 PolarHBondContact O-N 3.07Å; H7-Y9 VanDerWaalsContact C-N 3.34Å; H7-Y9 PolarHBondContact O-N 3.12Å; Y9-F12 PolarHBondContact O-N 3.26Å; Y9-N13 VanDerWaalsContact CE1-ND2 3.32Å; Y9-N13 WeakPolarHBondContact CE1-ND2 3.47Å; Y9-N13 VanDerWaalsContact CZ-ND2 3.31Å; Y9-N13 PolarHBondContact O-N 3.48Å; Y9-N13 PolarHBondContact O-ND2 2.74Å
10L86.4Confident81.5Confident77 Ų77115.9 Ų115.940%0.40357%0.572SS.*Hα-helixtrans-63.1-46.4173.7-73.9172.5000111.9Y6 H7 F12 N13 M14Y6-L10 HydrophobicContact CD1-CD1 3.89Å; Y6-L10 HydrophobicContact CE1-CD1 3.59Å; Y6-L10 HydrophobicContact CE1-CG 4.26Å; Y6-L10 WeakPolarHBondContact O-CG 3.3Å; Y6-L10 PolarHBondContact O-N 3Å; H7-L10 PolarHBondContact O-N 2.9Å; L10-F12 VanDerWaalsContact C-N 3.35Å; L10-F12 PolarHBondContact O-N 2.76Å; L10-N13 PolarHBondContact O-N 2.9Å; L10-M14 WeakPolarHBondContact O-CG 3.36Å; L10-M14 PolarHBondContact O-N 3.45Å
11L86.7Confident81.8Confident101 Ų101115 Ų11553%0.52957%0.569SS.*Hα-helixtrans-58.7-43.9177-80.6163.7000112.3H7 N8 M14 I15H7-L11 PolarHBondContact O-N 2.92Å; N8-L11 PolarHBondContact O-N 3.37Å; L11-M14 PolarHBondContact O-N 3Å; L11-I15 WeakPolarHBondContact O-CG1 3.3Å; L11-I15 PolarHBondContact O-N 2.8Å
12F89.1Confident83.2Confident128 Ų128109.4 Ų109.456%0.56154%0.542SS*.Hα-helixtrans-63.4-43.3179.5-171.3-109.4000112.5N8 Y9 L10 I15 I16N8-F12 WeakPolarHBondContact O-CB 3.15Å; N8-F12 PolarHBondContact O-N 3.35Å; Y9-F12 PolarHBondContact O-N 3.26Å; L10-F12 VanDerWaalsContact C-N 3.35Å; L10-F12 PolarHBondContact O-N 2.76Å; F12-I15 PolarHBondContact O-N 2.63Å; F12-I16 HydrophobicContact CD1-CD1 3.85Å; F12-I16 HydrophobicContact CE1-CD1 3.46Å; F12-I16 VanDerWaalsContact CE1-CD1 3.46Å; F12-I16 HydrophobicContact CZ-CD1 3.9Å; F12-I16 PolarHBondContact O-N 3.14Å; F12-I16 VanDerWaalsContact O-N 3.11Å
13N89.3Confident84.2Confident67 Ų67105.1 Ų105.136%0.35853%0.528SS..Hα-helixtrans-66.6-37.5176-75-73000112.6Y9 L10 I15 I16 L17Y9-N13 VanDerWaalsContact CE1-ND2 3.32Å; Y9-N13 WeakPolarHBondContact CE1-ND2 3.47Å; Y9-N13 VanDerWaalsContact CZ-ND2 3.31Å; Y9-N13 PolarHBondContact O-N 3.48Å; Y9-N13 PolarHBondContact O-ND2 2.74Å; L10-N13 PolarHBondContact O-N 2.9Å; N13-I15 VanDerWaalsContact C-N 3.34Å; N13-I15 PolarHBondContact O-N 3.5Å; N13-I16 PolarHBondContact O-N 2.94Å; N13-L17 WeakPolarHBondContact O-CB 3.28Å; N13-L17 PolarHBondContact O-N 3.35Å
14M88.7Confident84.9Confident127 Ų127106.4 Ų106.463%0.62653%0.528SS*.Hα-helixtrans-62.5-39.2174.5-73-65.7-66.800112.2L10 L11 L17 L18L10-M14 WeakPolarHBondContact O-CG 3.36Å; L10-M14 PolarHBondContact O-N 3.45Å; L11-M14 PolarHBondContact O-N 3Å; M14-L17 PolarHBondContact O-N 3.12Å; M14-L18 WeakPolarHBondContact O-CB 3.43Å; M14-L18 PolarHBondContact O-N 3.1Å
15I90.6Very high85.2Confident95 Ų95106.4 Ų106.449%0.48753%0.525SS..Hα-helixtrans-66.1-42.7176.6-68.9163.4000111.2L11 F12 N13 L18 L19L11-I15 WeakPolarHBondContact O-CG1 3.3Å; L11-I15 PolarHBondContact O-N 2.8Å; F12-I15 PolarHBondContact O-N 2.63Å; N13-I15 VanDerWaalsContact C-N 3.34Å; N13-I15 PolarHBondContact O-N 3.5Å; I15-L18 PolarHBondContact O-N 2.93Å; I15-L19 HydrophobicContact CG2-CD1 4.19Å; I15-L19 PolarHBondContact O-N 2.89Å
16I90.4Very high85.4Confident72 Ų72105.1 Ų105.137%0.36952%0.518SS..Hα-helixtrans-62.8-44176-71172.1000111.1F12 N13 L18 L19 L20F12-I16 HydrophobicContact CD1-CD1 3.85Å; F12-I16 HydrophobicContact CE1-CD1 3.46Å; F12-I16 VanDerWaalsContact CE1-CD1 3.46Å; F12-I16 HydrophobicContact CZ-CD1 3.9Å; F12-I16 PolarHBondContact O-N 3.14Å; F12-I16 VanDerWaalsContact O-N 3.11Å; N13-I16 PolarHBondContact O-N 2.94Å; I16-L18 VanDerWaalsContact C-N 3.33Å; I16-L18 PolarHBondContact O-N 3.3Å; I16-L19 PolarHBondContact O-N 3.13Å; I16-L20 HydrophobicContact CG2-CD1 4.06Å; I16-L20 WeakPolarHBondContact O-CG 3.27Å; I16-L20 PolarHBondContact O-N 2.87Å
17L88.8Confident84.9Confident98 Ų98100.9 Ų100.951%0.51351%0.511SS..Hα-helixtrans-62.6-40.8178.5-169.468.1000111.7N13 M14 L20 L21N13-L17 WeakPolarHBondContact O-CB 3.28Å; N13-L17 PolarHBondContact O-N 3.35Å; M14-L17 PolarHBondContact O-N 3.12Å; L17-L20 PolarHBondContact O-N 3.31Å; L17-L21 WeakPolarHBondContact O-CG 3.16Å; L17-L21 PolarHBondContact O-N 2.81Å; L17-L21 VanDerWaalsContact O-N 3.11Å
18L89.1Confident84.4Confident109 Ų109101.6 Ų101.657%0.57151%0.513SS*.Hα-helixtrans-64.4-42.3176.8-166.871.8000112.2M14 I15 I16 L20 L21 I22M14-L18 WeakPolarHBondContact O-CB 3.43Å; M14-L18 PolarHBondContact O-N 3.1Å; I15-L18 PolarHBondContact O-N 2.93Å; I16-L18 VanDerWaalsContact C-N 3.33Å; I16-L18 PolarHBondContact O-N 3.3Å; L18-L20 PolarHBondContact O-N 3.34Å; L18-L21 PolarHBondContact O-N 3.15Å; L18-I22 HydrophobicContact CG-CD1 4.23Å; L18-I22 WeakPolarHBondContact O-CG1 3.47Å; L18-I22 PolarHBondContact O-N 3.26Å; L18-I22 VanDerWaalsContact O-N 3.09Å
19L87.7Confident83.9Confident97 Ų97100.8 Ų100.851%0.50851%0.508SS..Hα-helixtrans-61.6-41175.6-86.6161.6000112.6I15 I16 I22 L23I15-L19 HydrophobicContact CG2-CD1 4.19Å; I15-L19 PolarHBondContact O-N 2.89Å; I16-L19 PolarHBondContact O-N 3.13Å; L19-I22 PolarHBondContact O-N 2.94Å; L19-L23 WeakPolarHBondContact O-CG 3.47Å; L19-L23 PolarHBondContact O-N 3.09Å; L19-L23 VanDerWaalsContact O-N 3.16Å
20L87.3Confident82.9Confident96 Ų9697 Ų9750%0.50350%0.503SS..Hα-helixtrans-66.1-37177-71.3168.7000112.4I16 L17 L18 L23 N24I16-L20 HydrophobicContact CG2-CD1 4.06Å; I16-L20 WeakPolarHBondContact O-CG 3.27Å; I16-L20 PolarHBondContact O-N 2.87Å; L17-L20 PolarHBondContact O-N 3.31Å; L18-L20 PolarHBondContact O-N 3.34Å; L20-L23 PolarHBondContact O-N 3.14Å; L20-N24 PolarHBondContact O-N 2.79Å
21L87.3Confident81.8Confident99 Ų9995.5 Ų95.552%0.51850%0.499SS..Hα-helixtrans-64.5-44.3174.5-70.8167.5000111.8L17 L18 L23 N24 E25L17-L21 WeakPolarHBondContact O-CG 3.16Å; L17-L21 PolarHBondContact O-N 2.81Å; L17-L21 VanDerWaalsContact O-N 3.11Å; L18-L21 PolarHBondContact O-N 3.15Å; L21-L23 VanDerWaalsContact C-N 3.32Å; L21-L23 PolarHBondContact O-N 3.22Å; L21-N24 PolarHBondContact O-N 3.36Å; L21-E25 PolarHBondContact O-N 3.17Å
22I86.3Confident80.8Confident86 Ų8694.7 Ų94.744%0.44150%0.495SS..Hα-helixtrans-62.1-38178.8-67.1162.9000111.7L18 L19 E25 L26L18-I22 HydrophobicContact CG-CD1 4.23Å; L18-I22 WeakPolarHBondContact O-CG1 3.47Å; L18-I22 PolarHBondContact O-N 3.26Å; L18-I22 VanDerWaalsContact O-N 3.09Å; L19-I22 PolarHBondContact O-N 2.94Å; I22-E25 PolarHBondContact O-N 3.09Å; I22-L26 HydrophobicContact CG2-CD1 4.06Å; I22-L26 WeakPolarHBondContact O-CG 3.1Å; I22-L26 PolarHBondContact O-N 3.02Å; I22-L26 VanDerWaalsContact O-N 3.08Å
23L83.9Confident79.4Confident104 Ų10493.3 Ų93.355%0.54549%0.493SS..Hα-helixtrans-69-33.7177.1-70168.4000113L19 L20 L21 S27L19-L23 WeakPolarHBondContact O-CG 3.47Å; L19-L23 PolarHBondContact O-N 3.09Å; L19-L23 VanDerWaalsContact O-N 3.16Å; L20-L23 PolarHBondContact O-N 3.14Å; L21-L23 VanDerWaalsContact C-N 3.32Å; L21-L23 PolarHBondContact O-N 3.22Å; L23-S27 PolarHBondContact O-N 3.41Å; L23-S27 PolarHBondContact O-OG 3.5Å; L23-S27 VanDerWaalsContact O-OG 3.07Å
24N80.2Confident77.8Confident111 Ų11197 Ų9759%0.59451%0.509SS*.Hα-helixtrans-69.9-42.4174.1-75-11.8000111.8L20 L21 L26 S27 F28L20-N24 PolarHBondContact O-N 2.79Å; L21-N24 PolarHBondContact O-N 3.36Å; N24-L26 PolarHBondContact O-N 3.33Å; N24-S27 PolarHBondContact O-N 3.07Å; N24-S27 PolarHBondContact O-OG 3.14Å; N24-F28 WeakPolarHBondContact O-CB 3.45Å; N24-F28 PolarHBondContact O-N 3.24Å
25E75.3Confident76.1Confident121 Ų12196.6 Ų96.657%0.56551%0.505SS*.Hα-helixtrans-58.4-47.4173.7-74.8-70.4163.800111.6L21 I22 S27 F28 I29L21-E25 PolarHBondContact O-N 3.17Å; I22-E25 PolarHBondContact O-N 3.09Å; E25-S27 PolarHBondContact O-N 3.01Å; E25-F28 PolarHBondContact O-N 3.27Å; E25-I29 VanDerWaalsContact O-CG1 3.3Å; E25-I29 WeakPolarHBondContact O-CG1 3.32Å; E25-I29 PolarHBondContact O-N 3.41Å
26L75.7Confident74.4Confident102 Ų10296.1 Ų96.153%0.53451%0.506SS..Hα-helixtrans-61.4-40.9179.9-74.2167.7000113.1I22 N24 S30I22-L26 HydrophobicContact CG2-CD1 4.06Å; I22-L26 WeakPolarHBondContact O-CG 3.1Å; I22-L26 PolarHBondContact O-N 3.02Å; I22-L26 VanDerWaalsContact O-N 3.08Å; N24-L26 PolarHBondContact O-N 3.33Å; L26-S30 PolarHBondContact O-N 3.13Å; L26-S30 VanDerWaalsContact O-N 3.14Å
27S71.4Confident72.2Confident66 Ų6699 Ų9946%0.46252%0.518SS..Hα-helixtrans-70.1-37.4176.851.80000112.2L23 N24 E25 S30 S31L23-S27 PolarHBondContact O-N 3.41Å; L23-S27 PolarHBondContact O-OG 3.5Å; L23-S27 VanDerWaalsContact O-OG 3.07Å; N24-S27 PolarHBondContact O-N 3.07Å; N24-S27 PolarHBondContact O-OG 3.14Å; E25-S27 PolarHBondContact O-N 3.01Å; S27-S30 PolarHBondContact O-N 3.39Å; S27-S30 PolarHBondContact O-OG 3.48Å; S27-S31 PolarHBondContact O-N 2.96Å
28F68.9Low70.2Confident124 Ų12499.7 Ų99.754%0.54452%0.518SS..Hα-helixtrans-60.7-46.9172.6-170.7-112.7000111.8N24 E25 S30 S31 L32N24-F28 WeakPolarHBondContact O-CB 3.45Å; N24-F28 PolarHBondContact O-N 3.24Å; E25-F28 PolarHBondContact O-N 3.27Å; F28-S30 VanDerWaalsContact C-N 3.31Å; F28-S30 PolarHBondContact O-N 2.92Å; F28-S31 PolarHBondContact O-N 3.46Å; F28-S31 VanDerWaalsContact O-N 3.12Å; F28-S31 PolarHBondContact O-OG 2.75Å; F28-L32 HydrophobicContact CD1-CD1 4.06Å; F28-L32 HydrophobicContact CE1-CD1 3.82Å; F28-L32 HydrophobicContact CE1-CG 4.4Å; F28-L32 HydrophobicContact CZ-CD1 4.44Å; F28-L32 HydrophobicContact CZ-CD2 4.46Å; F28-L32 PolarHBondContact O-N 3.32Å
29I71.1Confident68.2Low88 Ų8898.2 Ų98.245%0.45152%0.517SS..Hα-helixtrans-57.4-41.5176.3-68.6163000111.7E25 S31 L32 N33E25-I29 VanDerWaalsContact O-CG1 3.3Å; E25-I29 WeakPolarHBondContact O-CG1 3.32Å; E25-I29 PolarHBondContact O-N 3.41Å; I29-S31 VanDerWaalsContact C-N 3.35Å; I29-S31 PolarHBondContact O-N 2.93Å; I29-L32 PolarHBondContact O-N 2.68Å; I29-N33 PolarHBondContact O-N 2.87Å
30S65.9Low66.3Low68 Ų6896.9 Ų96.948%0.47651%0.513SS..Hα-helixtrans-62.1-39.2176.960.80000113.2L26 S27 F28 L32 N33 E34L26-S30 PolarHBondContact O-N 3.13Å; L26-S30 VanDerWaalsContact O-N 3.14Å; S27-S30 PolarHBondContact O-N 3.39Å; S27-S30 PolarHBondContact O-OG 3.48Å; F28-S30 VanDerWaalsContact C-N 3.31Å; F28-S30 PolarHBondContact O-N 2.92Å; S30-L32 VanDerWaalsContact C-N 3.32Å; S30-L32 PolarHBondContact O-N 3.23Å; S30-N33 PolarHBondContact O-N 3.46Å; S30-E34 PolarHBondContact O-N 2.73Å
31S64.3Low64.3Low47 Ų4796.6 Ų96.633%0.32952%0.516SS..Hα-helixtrans-68-29.117872.80000113.8S27 F28 I29 H35S27-S31 PolarHBondContact O-N 2.96Å; F28-S31 PolarHBondContact O-N 3.46Å; F28-S31 VanDerWaalsContact O-N 3.12Å; F28-S31 PolarHBondContact O-OG 2.75Å; I29-S31 VanDerWaalsContact C-N 3.35Å; I29-S31 PolarHBondContact O-N 2.93Å; S31-H35 PolarHBondContact O-N 3.44Å
32L65.6Low62.5Low83 Ų8396.4 Ų96.444%0.43551%0.514SS..Hα-helixtrans-70.2-39.7176.1-67.4174000111.7F28 I29 S30 E34 H35 V36F28-L32 HydrophobicContact CD1-CD1 4.06Å; F28-L32 HydrophobicContact CE1-CD1 3.82Å; F28-L32 HydrophobicContact CE1-CG 4.4Å; F28-L32 HydrophobicContact CZ-CD1 4.44Å; F28-L32 HydrophobicContact CZ-CD2 4.46Å; F28-L32 PolarHBondContact O-N 3.32Å; I29-L32 PolarHBondContact O-N 2.68Å; S30-L32 VanDerWaalsContact C-N 3.32Å; S30-L32 PolarHBondContact O-N 3.23Å; L32-E34 PolarHBondContact O-N 2.98Å; L32-H35 PolarHBondContact O-N 2.97Å; L32-V36 WeakPolarHBondContact O-CG2 3.37Å; L32-V36 PolarHBondContact O-N 2.99Å
33N58.9Low60.8Low100 Ų10094.3 Ų94.354%0.53550%0.504SS..Hα-helixtrans-63.4-40.7178.4-83.2-4.9000112.5I29 S30 V36 Q37I29-N33 PolarHBondContact O-N 2.87Å; S30-N33 PolarHBondContact O-N 3.46Å; N33-V36 PolarHBondContact O-N 3.45Å; N33-Q37 PolarHBondContact O-N 2.96Å
34E57Low59Low145 Ų14595 Ų9568%0.67851%0.508SS*.Hα-helixtrans-61.4-45.9176.3-67.6-171.9143.900111.4S30 L32 V36 Q37 E38S30-E34 PolarHBondContact O-N 2.73Å; L32-E34 PolarHBondContact O-N 2.98Å; E34-V36 VanDerWaalsContact C-N 3.32Å; E34-V36 PolarHBondContact O-N 2.85Å; E34-Q37 PolarHBondContact O-N 3.47Å; E34-E38 PolarHBondContact O-N 3.22Å
35H52.6Low57.8Low118 Ų11896 Ų9655%0.54651%0.507SS..Hα-helixtrans-64.9-30.8175.9-82.5-42000113.9S31 L32 E38 S39S31-H35 PolarHBondContact O-N 3.44Å; L32-H35 PolarHBondContact O-N 2.97Å; H35-E38 IonicContact ND1-OE2 2.69Å; H35-S39 VanDerWaalsContact O-CB 3.29Å; H35-S39 WeakPolarHBondContact O-CB 3.4Å; H35-S39 PolarHBondContact O-N 3.19Å; H35-S39 PolarHBondContact O-OG 2.81Å
36V54.6Low57.2Low85 Ų8593 Ų9352%0.51549%0.493SS..Hα-helixtrans-71.3-40.3174.1170.40000111.4L32 N33 E34 S39 T40L32-V36 WeakPolarHBondContact O-CG2 3.37Å; L32-V36 PolarHBondContact O-N 2.99Å; N33-V36 PolarHBondContact O-N 3.45Å; E34-V36 VanDerWaalsContact C-N 3.32Å; E34-V36 PolarHBondContact O-N 2.85Å; V36-S39 PolarHBondContact O-N 2.82Å; V36-T40 WeakPolarHBondContact O-CG2 3.39Å; V36-T40 PolarHBondContact O-N 2.98Å; V36-T40 PolarHBondContact O-OG1 3.06Å
37Q44.7Very low56.6Low133 Ų13389.2 Ų89.262%0.62148%0.475SS*.Hα-helixtrans-66.6-39.2174-72.6-171.5-100.700112.4N33 E34 T40 T41N33-Q37 PolarHBondContact O-N 2.96Å; E34-Q37 PolarHBondContact O-N 3.47Å; Q37-T40 WeakPolarHBondContact CA-OG1 3.4Å; Q37-T40 PolarHBondContact O-OG1 3.18Å; Q37-T41 WeakPolarHBondContact O-CB 3.22Å; Q37-T41 WeakPolarHBondContact O-CG2 3.48Å; Q37-T41 PolarHBondContact O-N 2.72Å; Q37-T41 PolarHBondContact O-OG1 3.46Å
38E46.2Very low56.2Low111 Ų11194.2 Ų94.252%0.51949%0.491SS..Hα-helixtrans-65.2-42.8173.9-167.8174.9-146.700111.4E34 H35 T40 T41 I42E34-E38 PolarHBondContact O-N 3.22Å; H35-E38 IonicContact ND1-OE2 2.69Å; E38-T40 PolarHBondContact O-N 2.81Å; E38-T41 PolarHBondContact O-OG1 3.33Å; E38-T41 VanDerWaalsContact O-OG1 3.11Å; E38-I42 HydrophobicContact CG-CD1 3.9Å; E38-I42 WeakPolarHBondContact O-CB 3.1Å; E38-I42 WeakPolarHBondContact O-CD1 3.38Å; E38-I42 WeakPolarHBondContact O-CG1 3.47Å; E38-I42 PolarHBondContact O-N 2.87Å
39S48.5Very low56.2Low78 Ų7894 Ų9455%0.54550%0.496SS..Hα-helixtrans-64.7-41.9179.4-61.50000113.2H35 V36 L43H35-S39 VanDerWaalsContact O-CB 3.29Å; H35-S39 WeakPolarHBondContact O-CB 3.4Å; H35-S39 PolarHBondContact O-N 3.19Å; H35-S39 PolarHBondContact O-OG 2.81Å; V36-S39 PolarHBondContact O-N 2.82Å; S39-L43 PolarHBondContact O-N 2.82Å; S39-L43 VanDerWaalsContact O-N 3.13Å
40T46.7Very low56.6Low69 Ų6993.3 Ų93.342%0.42349%0.493SS..Hα-helixtrans-71.9-39.9179.146.40000112.3V36 Q37 E38 L43 N44V36-T40 WeakPolarHBondContact O-CG2 3.39Å; V36-T40 PolarHBondContact O-N 2.98Å; V36-T40 PolarHBondContact O-OG1 3.06Å; Q37-T40 WeakPolarHBondContact CA-OG1 3.4Å; Q37-T40 PolarHBondContact O-OG1 3.18Å; E38-T40 PolarHBondContact O-N 2.81Å; T40-L43 PolarHBondContact O-N 2.71Å; T40-N44 PolarHBondContact O-N 2.68Å; T40-N44 VanDerWaalsContact O-N 3.15Å
41T45Very low57.7Low90 Ų9095 Ų9555%0.55250%0.496SS*.Hα-helixtrans-67.8-33.6174.951.10000112.9Q37 E38 K45Q37-T41 WeakPolarHBondContact O-CB 3.22Å; Q37-T41 WeakPolarHBondContact O-CG2 3.48Å; Q37-T41 PolarHBondContact O-N 2.72Å; Q37-T41 PolarHBondContact O-OG1 3.46Å; E38-T41 PolarHBondContact O-OG1 3.33Å; E38-T41 VanDerWaalsContact O-OG1 3.11Å; T41-K45 PolarHBondContact O-N 3.24Å
42I50.5Low59.1Low96 Ų9695.9 Ų95.949%0.49250%0.501SS..Hα-helixtrans-65.9-42172.1-72.3167.9000111.5E38 N44 K45E38-I42 HydrophobicContact CG-CD1 3.9Å; E38-I42 WeakPolarHBondContact O-CB 3.1Å; E38-I42 WeakPolarHBondContact O-CD1 3.38Å; E38-I42 WeakPolarHBondContact O-CG1 3.47Å; E38-I42 PolarHBondContact O-N 2.87Å; I42-N44 PolarHBondContact O-N 3.04Å; I42-K45 PolarHBondContact O-N 3.04Å
43L49.6Very low60.4Low41 Ų4192.4 Ų92.422%0.21548%0.483CS..Hα-helixtrans-60.1-46.3178.4-17165.6000111.4S39 T40 K45 E46 L114 P174 R176S39-L43 PolarHBondContact O-N 2.82Å; S39-L43 VanDerWaalsContact O-N 3.13Å; T40-L43 PolarHBondContact O-N 2.71Å; L43-K45 PolarHBondContact O-N 3.09Å; L43-K45 VanDerWaalsContact O-N 3.14Å; L43-E46 PolarHBondContact O-N 2.83Å; L43-E46 VanDerWaalsContact O-N 3.14Å; L43-L114 HydrophobicContact CD1-CD1 3.91Å; L43-L114 HydrophobicContact CD1-CD2 3.91Å; L43-L114 HydrophobicContact CG-CD2 4.44Å; L43-P174 HydrophobicContact CD2-CG 4.35Å; L43-R176 VanDerWaalsContact CD1-NH2 3.25Å
44N45.8Very low62.1Low120 Ų12087.7 Ų87.764%0.64246%0.458SS*.THydrogen-bonded Turntrans-67.4-10.6-179.2-66.4-3.9000114T40 I42T40-N44 PolarHBondContact O-N 2.68Å; T40-N44 VanDerWaalsContact O-N 3.15Å; I42-N44 PolarHBondContact O-N 3.04Å
45K56.4Low63.9Low132 Ų13280.8 Ų80.857%0.57443%0.425SS*.THydrogen-bonded Turntrans-98.6-4.9175.1-151.9-171.5176.7-1740113.7T41 I42 L43 E390T41-K45 PolarHBondContact O-N 3.24Å; I42-K45 PolarHBondContact O-N 3.04Å; L43-K45 PolarHBondContact O-N 3.09Å; L43-K45 VanDerWaalsContact O-N 3.14Å; K45-E390 IonicContact NZ-OE1 2.74Å; K45-E390 PolarHBondContact NZ-OE1 2.92Å; K45-E390 IonicContact NZ-OE2 3.3Å
46E62Low65.9Low57 Ų5778.8 Ų78.827%0.26642%0.418SS..THydrogen-bonded Turntrans-85-27.1178.3-70.1-148.9120.700114.1L43 R176 C200 K377L43-E46 PolarHBondContact O-N 2.83Å; L43-E46 VanDerWaalsContact O-N 3.14Å; E46-R176 IonicContact OE2-CZ 2.65Å; E46-R176 IonicContact OE2-NH1 2.76Å; E46-R176 PolarHBondContact OE2-NH1 3.1Å; E46-R176 IonicContact OE2-NH2 3.66Å; E46-R176 PolarHBondContact OE2-NH2 2.85Å; E46-C200 PolarHBondContact O-SG 3.25Å; E46-K377 IonicContact OE1-NZ 3.78Å; E46-K377 PolarHBondContact OE1-NZ 2.72Å
47C64.1Low67.7Low23 Ų2378.7 Ų78.716%0.15542%0.421CS..  trans-122.282.3171.8-54.20000109.9N49 C200C47-N49 PolarHBondContact O-N 3.14Å; C47-C200 WeakPolarHBondContact CA-SG 3.05Å; C47-C200 HydrophobicContact CB-CB 3.7Å; C47-C200 WeakPolarHBondContact CB-SG 3.08Å; C47-C200 WeakPolarHBondContact SG-CB 3.03Å; C47-C200 CovalentContact SG-SG 2.03Å; C47-C200 PolarHBondContact SG-SG 3.02Å
48E62.4Low69.9Low171 Ų17174.3 Ų74.380%0.79941%0.412SS*.SBendtrans-69.9-18.6175.6-171.5167.3-15400112.4
49N68Low72Confident120 Ų12072.2 Ų72.264%0.64241%0.409SS*.SBendtrans-136.2142.6165.8-65-93.9000108.6C47C47-N49 PolarHBondContact O-N 3.14Å
50D79.8Confident74.2Confident73 Ų7368.5 Ų68.539%0.3938%0.383SS..  trans-101.1116.7177.2-99.40.1000110.2T116 V198 G199D50-T116 WeakPolarHBondContact OD1-CG2 3.01Å; D50-T116 PolarHBondContact OD1-OG1 3.33Å; D50-T116 WeakPolarHBondContact OD2-CB 3.45Å; D50-T116 VanDerWaalsContact OD2-CG2 3.32Å; D50-T116 WeakPolarHBondContact OD2-CG2 3.37Å; D50-T116 PolarHBondContact OD2-OG1 3Å; D50-V198 HydrophobicContact CB-CG1 3.97Å; D50-G199 WeakPolarHBondContact OD1-CA 3.23Å
51D88.4Confident76.3Confident102 Ų10266.4 Ų66.455%0.54537%0.373SS..EExtended strand (participates in β ladder)trans-113.8155.5-173.3-85.6-46.4000112.5L53 G199D51-L53 PolarHBondContact O-N 3.17Å; D51-G199 PolarHBondContact N-O 2.71Å; D51-G199 PolarHBondContact O-N 3.12Å; D51-G199 VanDerWaalsContact O-N 3.09Å; D51-G199 VanDerWaalsContact O-O 3.13Å
52P93.7Very high78.6Confident67 Ų6765.9 Ų65.944%0.43537%0.367SS..EExtended strand (participates in β ladder)trans-62.2118.1166.5-22.834.9000112.3G54 E196P52-G54 VanDerWaalsContact C-N 3.3Å; P52-G54 PolarHBondContact O-N 2.9Å; P52-E196 HydrophobicContact CB-CG 3.88Å
53L94.3Very high80.5Confident10 Ų1067.7 Ų67.75%0.05237%0.368CS..  trans-72.7-15.9-171.7-63.5-176.6000114.6D51 L109 A113 V115 L197 Q201D51-L53 PolarHBondContact O-N 3.17Å; L53-L109 HydrophobicContact CB-CD2 4.15Å; L53-L109 HydrophobicContact CD1-CD1 4.13Å; L53-L109 HydrophobicContact CD1-CD2 4.13Å; L53-A113 HydrophobicContact CD1-CB 4.29Å; L53-V115 HydrophobicContact CD1-CG1 4.3Å; L53-V115 HydrophobicContact CD1-CG2 3.92Å; L53-L197 HydrophobicContact CB-CB 4.24Å; L53-L197 WeakPolarHBondContact CB-O 3.41Å; L53-L197 HydrophobicContact CD1-CB 3.98Å; L53-L197 HydrophobicContact CG-CB 4.4Å; L53-L197 WeakPolarHBondContact CG-O 3.24Å; L53-L197 PolarHBondContact N-O 3.23Å; L53-Q201 HydrophobicContact CD2-CB 4.18Å
54G93.5Very high82.6Confident0 Ų065.9 Ų65.90%036%0.358CS..SBendtrans143.313.4157.100000118.8P52 S57 G58 S59 I60 E196P52-G54 VanDerWaalsContact C-N 3.3Å; P52-G54 PolarHBondContact O-N 2.9Å; G54-S57 WeakPolarHBondContact CA-OG 3.5Å; G54-G58 PolarHBondContact O-N 3.33Å; G54-G58 VanDerWaalsContact O-N 3.12Å; G54-S59 VanDerWaalsContact CA-OG 3.23Å; G54-S59 WeakPolarHBondContact CA-OG 3.44Å; G54-S59 PolarHBondContact O-N 2.69Å; G54-I60 PolarHBondContact O-N 3.11Å; G54-I60 VanDerWaalsContact O-N 3.11Å; G54-E196 PolarHBondContact N-OE1 3.04Å
55M96Very high84.9Confident0 Ų060.5 Ų60.50%033%0.329CS..THydrogen-bonded Turntrans-68.7-41.7176.6-62.5-65.6-76.700111.6I60 I65 A84 R85 I107 V195 E196M55-I60 HydrophobicContact CG-CD1 4.12Å; M55-I60 HydrophobicContact SD-CB 4.2Å; M55-I60 HydrophobicContact SD-CD1 4.03Å; M55-I60 HydrophobicContact SD-CG2 3.88Å; M55-I65 HydrophobicContact CE-CD1 3.65Å; M55-I65 HydrophobicContact CE-CG1 4Å; M55-I65 HydrophobicContact CE-CG2 4.44Å; M55-I65 HydrophobicContact SD-CD1 4.06Å; M55-I65 HydrophobicContact SD-CG1 4.16Å; M55-A84 HydrophobicContact CE-CB 4.45Å; M55-A84 VanDerWaalsContact CE-O 3.31Å; M55-A84 WeakPolarHBondContact CE-O 3.39Å; M55-R85 HydrophobicContact CE-CG 4.44Å; M55-R85 WeakPolarHBondContact O-CB 3.29Å; M55-R85 WeakPolarHBondContact O-CD 3.34Å; M55-R85 VanDerWaalsContact O-CG 3.24Å; M55-R85 WeakPolarHBondContact O-CG 3.27Å; M55-R85 PolarHBondContact O-NH1 2.76Å; M55-I107 HydrophobicContact CE-CD1 3.83Å; M55-I107 HydrophobicContact CE-CG1 4.19Å; M55-I107 HydrophobicContact CG-CD1 4.19Å; M55-I107 HydrophobicContact SD-CD1 3.78Å; M55-I107 HydrophobicContact SD-CG1 4.1Å; M55-I107 HydrophobicContact SD-CG2 4.29Å; M55-V195 WeakPolarHBondContact CB-O 3.19Å; M55-V195 HydrophobicContact CE-CG2 3.91Å; M55-E196 HydrophobicContact CB-CB 4.32Å; M55-E196 VanDerWaalsContact CB-OE1 3.28Å; M55-E196 WeakPolarHBondContact CB-OE1 3.48Å; M55-E196 WeakPolarHBondContact CG-OE1 3.42Å; M55-E196 VanDerWaalsContact N-CD 3.28Å; M55-E196 PolarHBondContact N-OE1 3.1Å; M55-E196 PolarHBondContact N-OE2 3.13Å
56I93.7Very high86.8Confident76 Ų7656.8 Ų56.839%0.3932%0.317SS..THydrogen-bonded Turntrans-73.3-49.6178-62.6165.3000110.7G58 L86 F87 E196I56-G58 VanDerWaalsContact C-N 3.26Å; I56-G58 PolarHBondContact O-N 3.2Å; I56-L86 HydrophobicContact CD1-CB 3.97Å; I56-L86 HydrophobicContact CD1-CD2 4.07Å; I56-L86 HydrophobicContact CG1-CB 3.72Å; I56-F87 HydrophobicContact CD1-CD2 3.98Å; I56-F87 HydrophobicContact CD1-CE2 4.33Å; I56-E196 WeakPolarHBondContact CB-OE2 3.48Å; I56-E196 HydrophobicContact CD1-CB 3.94Å; I56-E196 HydrophobicContact CD1-CG 3.79Å; I56-E196 HydrophobicContact CG1-CB 4.11Å; I56-E196 HydrophobicContact CG1-CG 4.12Å; I56-E196 WeakPolarHBondContact CG1-OE2 3.5Å; I56-E196 PolarHBondContact N-OE2 3.05Å
57S91.8Very high88.3Confident84 Ų8455.1 Ų55.159%0.58731%0.312SS*.THydrogen-bonded Turntrans-74.7-13.2-174.764.60000114G54 S59G54-S57 WeakPolarHBondContact CA-OG 3.5Å; S57-S59 VanDerWaalsContact C-N 3.29Å; S57-S59 PolarHBondContact O-N 2.79Å; S57-S59 PolarHBondContact OG-OG 3.32Å
58G91.1Very high89.8Confident41 Ų4156.1 Ų56.142%0.42332%0.32SS..SBendtrans79.44.9-178.200000114.6G54 I56 I60G54-G58 PolarHBondContact O-N 3.33Å; G54-G58 VanDerWaalsContact O-N 3.12Å; I56-G58 VanDerWaalsContact C-N 3.26Å; I56-G58 PolarHBondContact O-N 3.2Å; G58-I60 PolarHBondContact O-N 2.81Å
59S91.1Very high91.3Very high66 Ų6648.9 Ų48.946%0.46229%0.288SS..  trans-72.4-1717672.30000113.2G54 S57G54-S59 VanDerWaalsContact CA-OG 3.23Å; G54-S59 WeakPolarHBondContact CA-OG 3.44Å; G54-S59 PolarHBondContact O-N 2.69Å; S57-S59 VanDerWaalsContact C-N 3.29Å; S57-S59 PolarHBondContact O-N 2.79Å; S57-S59 PolarHBondContact OG-OG 3.32Å
60I93.5Very high92.5Very high0 Ų044.5 Ų44.50%027%0.266CS..SBendtrans-89.3111.3156.9-63.7169.7000106.8G54 M55 G58 Q64 I65 R85 I107 L109G54-I60 PolarHBondContact O-N 3.11Å; G54-I60 VanDerWaalsContact O-N 3.11Å; M55-I60 HydrophobicContact CG-CD1 4.12Å; M55-I60 HydrophobicContact SD-CB 4.2Å; M55-I60 HydrophobicContact SD-CD1 4.03Å; M55-I60 HydrophobicContact SD-CG2 3.88Å; G58-I60 PolarHBondContact O-N 2.81Å; I60-Q64 HydrophobicContact CG2-CB 3.84Å; I60-I65 HydrophobicContact CG2-CG1 4.27Å; I60-R85 VanDerWaalsContact O-CZ 3.3Å; I60-R85 PolarHBondContact O-NH1 2.88Å; I60-R85 PolarHBondContact O-NH2 3.43Å; I60-I107 HydrophobicContact CD1-CG2 3.97Å; I60-I107 HydrophobicContact CG2-CG2 4.1Å; I60-L109 HydrophobicContact CD1-CD2 3.77Å
61A92Very high93Very high26 Ų2644 Ų4422%0.21526%0.259CS..  trans-75.7157.2-176.400000112.6W63 Q64A61-W63 HydrophobicContact CB-CG 4.5Å; A61-W63 PolarHBondContact O-N 3.36Å; A61-W63 VanDerWaalsContact O-N 3.08Å; A61-Q64 VanDerWaalsContact N-OE1 3.09Å; A61-Q64 VanDerWaalsContact O-CB 3.31Å; A61-Q64 WeakPolarHBondContact O-CB 3.46Å; A61-Q64 PolarHBondContact O-N 3Å
62D92.4Very high93Very high79 Ų7940.8 Ų40.842%0.42224%0.243SC..G310 helixtrans-54.4-33.7-175.3-71.2-2.8000114.1Q64 I65 K82 R85D62-Q64 VanDerWaalsContact C-N 3.26Å; D62-Q64 PolarHBondContact O-N 3.33Å; D62-I65 PolarHBondContact O-N 2.96Å; D62-K82 HydrophobicContact CB-CB 3.86Å; D62-K82 VanDerWaalsContact CG-CB 3.49Å; D62-R85 IonicContact OD1-CZ 3.61Å; D62-R85 IonicContact OD1-NE 2.75Å; D62-R85 IonicContact OD1-NH2 3.51Å; D62-R85 PolarHBondContact OD1-NH2 2.89Å
63W90.6Very high92.6Very high134 Ų13440.7 Ų40.751%0.50824%0.244SC..G310 helixtrans-74.2-12.4178.864.6-94.4000114.2A61 I65 I342 Y344A61-W63 HydrophobicContact CB-CG 4.5Å; A61-W63 PolarHBondContact O-N 3.36Å; A61-W63 VanDerWaalsContact O-N 3.08Å; W63-I65 VanDerWaalsContact C-N 3.31Å; W63-I342 HydrophobicContact CZ2-CB 4.34Å; W63-Y344 AromaticContact CH2-CD2 3.9Å; W63-Y344 HydrophobicContact CH2-CD2 3.9Å; W63-Y344 AromaticContact CH2-CE2 3.61Å; W63-Y344 HydrophobicContact CH2-CE2 3.61Å; W63-Y344 HydrophobicContact CZ2-CE2 4.09Å
64Q93.6Very high92.2Very high3 Ų345 Ų451%0.01428%0.275CS..G310 helixtrans-85-7.8175.2-64.3177.2-115.700112.2I60 A61 D62 D108 Y344I60-Q64 HydrophobicContact CG2-CB 3.84Å; A61-Q64 VanDerWaalsContact N-OE1 3.09Å; A61-Q64 VanDerWaalsContact O-CB 3.31Å; A61-Q64 WeakPolarHBondContact O-CB 3.46Å; A61-Q64 PolarHBondContact O-N 3Å; D62-Q64 VanDerWaalsContact C-N 3.26Å; D62-Q64 PolarHBondContact O-N 3.33Å; Q64-D108 HydrophobicContact CB-CB 4.32Å; Q64-D108 WeakPolarHBondContact CB-O 3.32Å; Q64-D108 PolarHBondContact NE2-O 2.04Å; Q64-D108 PolarHBondContact O-N 3.48Å; Q64-Y344 PolarHBondContact OE1-OH 3.36Å
65I95.2Very high91.7Very high7 Ų753.3 Ų53.34%0.03631%0.307CS..EExtended strand (participates in β ladder)trans-104.2126.8179.1-46.8165.1000108M55 I60 D62 W63 E81 L105M55-I65 HydrophobicContact CE-CD1 3.65Å; M55-I65 HydrophobicContact CE-CG1 4Å; M55-I65 HydrophobicContact CE-CG2 4.44Å; M55-I65 HydrophobicContact SD-CD1 4.06Å; M55-I65 HydrophobicContact SD-CG1 4.16Å; I60-I65 HydrophobicContact CG2-CG1 4.27Å; D62-I65 PolarHBondContact O-N 2.96Å; W63-I65 VanDerWaalsContact C-N 3.31Å; I65-E81 HydrophobicContact CG2-CB 4.12Å; I65-L105 HydrophobicContact CG2-CD1 3.78Å; I65-L105 HydrophobicContact CG2-CG 4.35Å
66T94.9Very high91.1Very high53 Ų5355.1 Ų55.133%0.32532%0.317SS..EExtended strand (participates in β ladder)trans-142.8162.5-175.643.10000109.9Q106T66-Q106 PolarHBondContact N-O 3.47Å; T66-Q106 PolarHBondContact O-N 2.98Å; T66-Q106 WeakPolarHBondContact OG1-CB 3.08Å; T66-Q106 PolarHBondContact OG1-NE2 2.85Å; T66-Q106 PolarHBondContact OG1-O 3.35Å
67S95Very high90.8Very high23 Ų2360 Ų6016%0.16134%0.336CS..EExtended strand (participates in β ladder)trans-139.6166.5-177.963.40000112.3S69 T70 E81 W104S67-S69 VanDerWaalsContact C-N 3.34Å; S67-S69 WeakPolarHBondContact CB-O 3.46Å; S67-S69 PolarHBondContact OG-O 3.46Å; S67-T70 PolarHBondContact OG-OG1 3.44Å; S67-E81 PolarHBondContact OG-OE1 2.8Å; S67-W104 CarbonylContact C-O 3.59Å; S67-W104 VanDerWaalsContact CA-O 3.25Å; S67-W104 WeakPolarHBondContact CA-O 3.16Å; S67-W104 WeakPolarHBondContact O-CH2 3.3Å
68S94.7Very high90.7Very high44 Ų4456.4 Ų56.431%0.30831%0.312SS..SBendtrans-61.7-43.8162.646.20000111.7E103 W104S68-E103 WeakPolarHBondContact CB-OE2 3.27Å; S68-E103 VanDerWaalsContact OG-CA 3.29Å; S68-E103 WeakPolarHBondContact OG-CA 3.31Å; S68-E103 PolarHBondContact OG-OE2 3.18Å; S68-W104 PolarHBondContact N-O 3.48Å; S68-W104 PolarHBondContact OG-N 3.12Å; S68-W104 PolarHBondContact OG-O 3.31Å
69S94.3Very high90.8Very high18 Ų1854.6 Ų54.613%0.12629%0.292CS..  trans-162.5162.6179800000110.6S67 W94 K97 E103S67-S69 VanDerWaalsContact C-N 3.34Å; S67-S69 WeakPolarHBondContact CB-O 3.46Å; S67-S69 PolarHBondContact OG-O 3.46Å; S69-W94 WeakPolarHBondContact O-CZ2 3.28Å; S69-W94 PolarHBondContact O-NE1 3.49Å; S69-K97 WeakPolarHBondContact OG-CB 3.44Å; S69-K97 PolarHBondContact OG-N 2.79Å; S69-E103 WeakPolarHBondContact CB-OE2 3.36Å; S69-E103 PolarHBondContact N-OE2 2.99Å; S69-E103 PolarHBondContact OG-OE1 3.18Å; S69-E103 PolarHBondContact OG-OE2 3Å
70T93.3Very high90.9Very high29 Ų2954.1 Ų54.118%0.17828%0.283CS..  trans-141.6138.9-177.4-68.40000109.6S67 C79 E81 W94 C95S67-T70 PolarHBondContact OG-OG1 3.44Å; T70-C79 WeakPolarHBondContact CG2-O 3.28Å; T70-E81 VanDerWaalsContact CB-OE1 3.25Å; T70-E81 WeakPolarHBondContact CB-OE1 3.43Å; T70-E81 PolarHBondContact OG1-OE1 3.41Å; T70-W94 PolarHBondContact OG1-NE1 3.08Å; T70-W94 VanDerWaalsContact OG1-NE1 3.16Å; T70-C95 WeakPolarHBondContact CA-O 3.38Å
71Y90.2Very high91Very high62 Ų6257 Ų5724%0.24330%0.296CS..  trans-65.9126.6179.5-148.2-83.9000110S73 W75 V76 C95 A96 H190Y71-S73 PolarHBondContact O-N 3.05Å; Y71-W75 HydrophobicContact CD1-CB 4.14Å; Y71-W75 HydrophobicContact CD1-CE3 4.27Å; Y71-W75 HydrophobicContact CE1-CB 3.67Å; Y71-W75 HydrophobicContact CE1-CD2 4.41Å; Y71-W75 AromaticContact CE1-CE3 3.71Å; Y71-W75 HydrophobicContact CE1-CE3 3.71Å; Y71-W75 HydrophobicContact CE1-CG 4.47Å; Y71-V76 HydrophobicContact CD1-CB 3.81Å; Y71-V76 HydrophobicContact CD1-CG2 3.74Å; Y71-V76 HydrophobicContact CE1-CB 4.11Å; Y71-V76 HydrophobicContact CE1-CG2 3.52Å; Y71-C95 PolarHBondContact N-O 2.76Å; Y71-A96 WeakPolarHBondContact CD2-O 3.28Å; Y71-H190 AromaticContact CD2-CE1 3.7Å; Y71-H190 AromaticContact CD2-NE2 3.63Å; Y71-H190 AromaticContact CE2-CE1 3.64Å
72P88.5Confident91Very high35 Ų3559.5 Ų59.523%0.22730%0.302CS..  trans-56.5129.1-175.6-28.335.5000113S74 W75 V76P72-S74 WeakPolarHBondContact CB-OG 3.18Å; P72-S74 PolarHBondContact O-N 3.04Å; P72-S74 VanDerWaalsContact O-N 3.1Å; P72-W75 HydrophobicContact CB-CD2 4.04Å; P72-W75 HydrophobicContact CB-CE3 4.26Å; P72-W75 HydrophobicContact CB-CG 4.21Å; P72-W75 HydrophobicContact CG-CD2 3.98Å; P72-W75 HydrophobicContact CG-CE3 3.75Å; P72-W75 HydrophobicContact CG-CH2 4.37Å; P72-W75 HydrophobicContact CG-CZ3 3.96Å; P72-W75 PolarHBondContact O-N 3.29Å; P72-V76 PolarHBondContact O-N 3.21Å
73S84.8Confident91.2Very high65 Ų6555.9 Ų55.946%0.45528%0.283SS..THydrogen-bonded Turntrans-63.9-15.7178.856.80000113.8Y71 W75 V76Y71-S73 PolarHBondContact O-N 3.05Å; S73-W75 VanDerWaalsContact C-N 3.33Å; S73-V76 WeakPolarHBondContact CA-O 3.49Å
74S86.4Confident91.5Very high99 Ų9949.5 Ų49.569%0.69226%0.259SS*.THydrogen-bonded Turntrans-70.4-22.3168.455.10000114.4P72P72-S74 WeakPolarHBondContact CB-OG 3.18Å; P72-S74 PolarHBondContact O-N 3.04Å; P72-S74 VanDerWaalsContact O-N 3.1Å
75W83.6Confident91.6Very high176 Ų17650.5 Ų50.567%0.66726%0.263SS*.THydrogen-bonded Turntrans-104.7-47.2-179.2-59.6-15.8000111.1Y71 P72 S73Y71-W75 HydrophobicContact CD1-CB 4.14Å; Y71-W75 HydrophobicContact CD1-CE3 4.27Å; Y71-W75 HydrophobicContact CE1-CB 3.67Å; Y71-W75 HydrophobicContact CE1-CD2 4.41Å; Y71-W75 AromaticContact CE1-CE3 3.71Å; Y71-W75 HydrophobicContact CE1-CE3 3.71Å; Y71-W75 HydrophobicContact CE1-CG 4.47Å; P72-W75 HydrophobicContact CB-CD2 4.04Å; P72-W75 HydrophobicContact CB-CE3 4.26Å; P72-W75 HydrophobicContact CB-CG 4.21Å; P72-W75 HydrophobicContact CG-CD2 3.98Å; P72-W75 HydrophobicContact CG-CE3 3.75Å; P72-W75 HydrophobicContact CG-CH2 4.37Å; P72-W75 HydrophobicContact CG-CZ3 3.96Å; P72-W75 PolarHBondContact O-N 3.29Å; S73-W75 VanDerWaalsContact C-N 3.33Å
76V83.4Confident91.5Very high37 Ų3750.3 Ų50.322%0.22426%0.262CS..SBendtrans-132.3112.7175.9179.10000108.7Y71 P72 S73 G78 C79 R123Y71-V76 HydrophobicContact CD1-CB 3.81Å; Y71-V76 HydrophobicContact CD1-CG2 3.74Å; Y71-V76 HydrophobicContact CE1-CB 4.11Å; Y71-V76 HydrophobicContact CE1-CG2 3.52Å; P72-V76 PolarHBondContact O-N 3.21Å; S73-V76 WeakPolarHBondContact CA-O 3.49Å; V76-G78 PolarHBondContact O-N 3.31Å; V76-C79 VanDerWaalsContact CG1-SG 3.52Å; V76-R123 VanDerWaalsContact CG1-NH2 3.35Å
77K87.4Confident91.4Very high180 Ų18053.7 Ų53.778%0.78327%0.272SS*.THydrogen-bonded Turntrans-63.9133.4177.9-68.3-178.9-179.4176.40109.7
78G88.6Confident91.2Very high8 Ų855.8 Ų55.88%0.08228%0.276CS..THydrogen-bonded Turntrans92.80.3168.200000117.1V76 E80 N83V76-G78 PolarHBondContact O-N 3.31Å; G78-E80 PolarHBondContact O-N 3.49Å; G78-E80 VanDerWaalsContact O-N 3.07Å; G78-N83 PolarHBondContact O-ND2 2.83Å
79C93.6Very high90.9Very high2 Ų260.8 Ų60.81%0.01431%0.306CS..  trans-72.99.9177.3-78.80000116T70 V76 A93 W94 C95T70-C79 WeakPolarHBondContact CG2-O 3.28Å; V76-C79 VanDerWaalsContact CG1-SG 3.52Å; C79-A93 CarbonylContact C-O 3.58Å; C79-A93 VanDerWaalsContact CA-O 3.27Å; C79-A93 WeakPolarHBondContact CA-O 3.42Å; C79-W94 WeakPolarHBondContact O-CA 3.28Å; C79-C95 WeakPolarHBondContact CA-SG 3.01Å; C79-C95 HydrophobicContact CB-CB 3.5Å; C79-C95 WeakPolarHBondContact CB-SG 3.36Å; C79-C95 PolarHBondContact O-N 2.8Å; C79-C95 WeakPolarHBondContact SG-CB 3.34Å; C79-C95 CovalentContact SG-SG 2.04Å; C79-C95 PolarHBondContact SG-SG 3.49Å
80E93.5Very high90.6Very high56 Ų5663.8 Ų63.826%0.26232%0.32SS..  trans-69.6150.1-172.7-56.2171.316100113.2G78 K82 N83G78-E80 PolarHBondContact O-N 3.49Å; G78-E80 VanDerWaalsContact O-N 3.07Å; E80-K82 VanDerWaalsContact C-N 3.25Å; E80-K82 HydrophobicContact CB-CG 4.29Å; E80-K82 PolarHBondContact O-N 2.69Å; E80-K82 WeakPolarHBondContact OE2-CE 3.43Å; E80-K82 IonicContact OE2-NZ 3.41Å; E80-K82 PolarHBondContact OE2-NZ 3.38Å; E80-N83 WeakPolarHBondContact O-CA 3.48Å; E80-N83 VanDerWaalsContact O-CB 3.32Å; E80-N83 WeakPolarHBondContact O-CB 3.47Å; E80-N83 PolarHBondContact O-N 2.94Å
81E94.3Very high90.5Very high60 Ų6062.9 Ų62.928%0.2832%0.316SS..G310 helixtrans-53-42.1-177.5-56.681.3178.600112.1I65 S67 T70 N83 A84I65-E81 HydrophobicContact CG2-CB 4.12Å; S67-E81 PolarHBondContact OG-OE1 2.8Å; T70-E81 VanDerWaalsContact CB-OE1 3.25Å; T70-E81 WeakPolarHBondContact CB-OE1 3.43Å; T70-E81 PolarHBondContact OG1-OE1 3.41Å; E81-N83 PolarHBondContact O-N 2.64Å; E81-A84 VanDerWaalsContact O-CB 3.23Å; E81-A84 WeakPolarHBondContact O-CB 3.4Å; E81-A84 PolarHBondContact O-N 2.68Å
82K93.6Very high90.7Very high79 Ų7961.6 Ų61.634%0.34331%0.314SS..G310 helixtrans-61.6-13.3178.278.3-168.2-162.4-136.30114.6D62 E80 R85 R88D62-K82 HydrophobicContact CB-CB 3.86Å; D62-K82 VanDerWaalsContact CG-CB 3.49Å; E80-K82 VanDerWaalsContact C-N 3.25Å; E80-K82 HydrophobicContact CB-CG 4.29Å; E80-K82 PolarHBondContact O-N 2.69Å; E80-K82 WeakPolarHBondContact OE2-CE 3.43Å; E80-K82 IonicContact OE2-NZ 3.41Å; E80-K82 PolarHBondContact OE2-NZ 3.38Å; K82-R85 PolarHBondContact O-NE 3.04Å; K82-R88 PolarHBondContact O-NH1 2.79Å
83N95.3Very high91.1Very high4 Ų459.9 Ų59.92%0.02130%0.303CS..G310 helixtrans-92.6-4.5177.4-57.9-33.9000112.9G78 E80 E81 R85 R88 L92 A93G78-N83 PolarHBondContact O-ND2 2.83Å; E80-N83 WeakPolarHBondContact O-CA 3.48Å; E80-N83 VanDerWaalsContact O-CB 3.32Å; E80-N83 WeakPolarHBondContact O-CB 3.47Å; E80-N83 PolarHBondContact O-N 2.94Å; E81-N83 PolarHBondContact O-N 2.64Å; N83-R85 PolarHBondContact O-N 2.71Å; N83-R88 PolarHBondContact OD1-NE 3Å; N83-R88 PolarHBondContact OD1-NH1 3.21Å; N83-R88 PolarHBondContact OD1-NH2 2.82Å; N83-L92 HydrophobicContact CB-CB 3.95Å; N83-A93 WeakPolarHBondContact O-CA 3.41Å
84A96.5Very high91.7Very high0 Ų056.8 Ų56.80%028%0.281CS..  trans-69.434.1177.100000115.3M55 E81 W94 L105 L193 V195M55-A84 HydrophobicContact CE-CB 4.45Å; M55-A84 VanDerWaalsContact CE-O 3.31Å; M55-A84 WeakPolarHBondContact CE-O 3.39Å; E81-A84 VanDerWaalsContact O-CB 3.23Å; E81-A84 WeakPolarHBondContact O-CB 3.4Å; E81-A84 PolarHBondContact O-N 2.68Å; A84-W94 HydrophobicContact CB-CB 3.72Å; A84-L105 HydrophobicContact CB-CD1 4.16Å; A84-L105 HydrophobicContact CB-CD2 3.55Å; A84-L193 WeakPolarHBondContact CA-O 3.08Å; A84-V195 PolarHBondContact O-N 2.04Å
85R96.7Very high92.1Very high23 Ų2352.1 Ų52.19%0.08725%0.248CC..BIsolated β-bridgetrans-106.1129.2-174.6-59.7178.6-179.2-84.42.3110.3M55 I60 D62 K82 N83 R88 R194M55-R85 HydrophobicContact CE-CG 4.44Å; M55-R85 WeakPolarHBondContact O-CB 3.29Å; M55-R85 WeakPolarHBondContact O-CD 3.34Å; M55-R85 VanDerWaalsContact O-CG 3.24Å; M55-R85 WeakPolarHBondContact O-CG 3.27Å; M55-R85 PolarHBondContact O-NH1 2.76Å; I60-R85 VanDerWaalsContact O-CZ 3.3Å; I60-R85 PolarHBondContact O-NH1 2.88Å; I60-R85 PolarHBondContact O-NH2 3.43Å; D62-R85 IonicContact OD1-CZ 3.61Å; D62-R85 IonicContact OD1-NE 2.75Å; D62-R85 IonicContact OD1-NH2 3.51Å; D62-R85 PolarHBondContact OD1-NH2 2.89Å; K82-R85 PolarHBondContact O-NE 3.04Å; N83-R85 PolarHBondContact O-N 2.71Å; R85-R88 WeakPolarHBondContact O-CB 3.21Å; R85-R194 WeakPolarHBondContact O-CB 3.46Å; R85-R194 VanDerWaalsContact O-CD 3.31Å; R85-R194 WeakPolarHBondContact O-CD 3.25Å; R85-R194 WeakPolarHBondContact O-CG 3.49Å
86L94.1Very high92.7Very high4 Ų443.8 Ų43.82%0.02122%0.217CC..THydrogen-bonded Turntrans-55.8151.1177.2-145.977000112I56 R88 M119 Q121 V166 V195 E196I56-L86 HydrophobicContact CD1-CB 3.97Å; I56-L86 HydrophobicContact CD1-CD2 4.07Å; I56-L86 HydrophobicContact CG1-CB 3.72Å; L86-R88 PolarHBondContact O-N 2.85Å; L86-M119 HydrophobicContact CD1-CB 4.38Å; L86-M119 HydrophobicContact CD2-CB 3.7Å; L86-M119 HydrophobicContact CD2-CG 4.46Å; L86-M119 HydrophobicContact CD2-SD 4Å; L86-Q121 HydrophobicContact CD1-CB 3.79Å; L86-Q121 HydrophobicContact CD1-CG 3.82Å; L86-Q121 HydrophobicContact CG-CG 4.43Å; L86-V166 HydrophobicContact CD1-CG1 4.46Å; L86-V166 HydrophobicContact CD2-CG1 3.94Å; L86-V166 HydrophobicContact CD2-CG2 4.2Å; L86-V166 HydrophobicContact CG-CG2 4.47Å; L86-V195 PolarHBondContact N-O 3.47Å; L86-V195 VanDerWaalsContact N-O 3.14Å; L86-E196 HydrophobicContact CB-CB 4.13Å; L86-E196 HydrophobicContact CD2-CB 4.24Å
87F92.6Very high93.2Very high123 Ų12346.1 Ų46.154%0.53922%0.224SC..THydrogen-bonded Turntrans56.512.6178.8-58.8-66.4000117.1I56 T89 V166I56-F87 HydrophobicContact CD1-CD2 3.98Å; I56-F87 HydrophobicContact CD1-CE2 4.33Å; F87-T89 PolarHBondContact O-N 2.82Å; F87-T89 VanDerWaalsContact O-N 3.14Å; F87-V166 HydrophobicContact CE1-CG2 3.68Å; F87-V166 HydrophobicContact CE2-CG2 4.41Å; F87-V166 HydrophobicContact CZ-CG2 3.58Å
88R89.4Confident93.5Very high67 Ų6742.9 Ų42.925%0.25321%0.21SC..  trans-55.8120.6179.7-157.3-173.1-173.7106.3-5.3111.7K82 N83 R85 L86 N90 G91K82-R88 PolarHBondContact O-NH1 2.79Å; N83-R88 PolarHBondContact OD1-NE 3Å; N83-R88 PolarHBondContact OD1-NH1 3.21Å; N83-R88 PolarHBondContact OD1-NH2 2.82Å; R85-R88 WeakPolarHBondContact O-CB 3.21Å; L86-R88 PolarHBondContact O-N 2.85Å; R88-N90 WeakPolarHBondContact CD-OD1 3.05Å; R88-N90 VanDerWaalsContact CG-OD1 3.28Å; R88-N90 WeakPolarHBondContact CG-OD1 2.85Å; R88-N90 PolarHBondContact NE-OD1 2.99Å; R88-N90 PolarHBondContact O-N 2.98Å; R88-N90 VanDerWaalsContact O-N 3.15Å; R88-G91 PolarHBondContact O-N 2.88Å
89T88.1Confident93.7Very high150 Ų15048.6 Ų48.692%0.9223%0.233SC*.THydrogen-bonded Turntrans-64.1-21.8-168.1530000115.2F87F87-T89 PolarHBondContact O-N 2.82Å; F87-T89 VanDerWaalsContact O-N 3.14Å
90N89.7Confident93.7Very high80 Ų8050.3 Ų50.343%0.42825%0.245SC..THydrogen-bonded Turntrans-93.19.4177.667.8-7.5000113.6R88 L92R88-N90 WeakPolarHBondContact CD-OD1 3.05Å; R88-N90 VanDerWaalsContact CG-OD1 3.28Å; R88-N90 WeakPolarHBondContact CG-OD1 2.85Å; R88-N90 PolarHBondContact NE-OD1 2.99Å; R88-N90 PolarHBondContact O-N 2.98Å; R88-N90 VanDerWaalsContact O-N 3.15Å; N90-L92 HydrophobicContact CB-CG 4.42Å; N90-L92 VanDerWaalsContact ND2-CD1 3.26Å; N90-L92 WeakPolarHBondContact ND2-CD1 3.39Å; N90-L92 PolarHBondContact O-N 2.86Å
91G90.6Very high93.5Very high10 Ų1051 Ų5110%0.10326%0.255CS..  trans74.8-24.3177.900000115.7R88 G124R88-G91 PolarHBondContact O-N 2.88Å; G91-G124 WeakPolarHBondContact O-CA 3.47Å; G91-G124 PolarHBondContact O-N 3.4Å
92L94.9Very high93.4Very high35 Ų3551.6 Ų51.618%0.18327%0.267CS..  trans-56.2144.5-172.5-53.1-175.5000113N83 N90 R194N83-L92 HydrophobicContact CB-CB 3.95Å; N90-L92 HydrophobicContact CB-CG 4.42Å; N90-L92 VanDerWaalsContact ND2-CD1 3.26Å; N90-L92 WeakPolarHBondContact ND2-CD1 3.39Å; N90-L92 PolarHBondContact O-N 2.86Å; L92-R194 WeakPolarHBondContact O-CD 3.31Å
93A96.3Very high93.5Very high0 Ų048.3 Ų48.30%025%0.252CS..  trans-132.4171.5-17600000110.6C79 N83 R123 L193 R194C79-A93 CarbonylContact C-O 3.58Å; C79-A93 VanDerWaalsContact CA-O 3.27Å; C79-A93 WeakPolarHBondContact CA-O 3.42Å; N83-A93 WeakPolarHBondContact O-CA 3.41Å; A93-R123 HydrophobicContact CB-CB 3.77Å; A93-R123 HydrophobicContact CB-CG 3.93Å; A93-L193 WeakPolarHBondContact CB-O 3.28Å; A93-R194 HydrophobicContact CB-CG 3.82Å
94W96.3Very high93.6Very high0 Ų051 Ų510%026%0.262CS..EExtended strand (participates in β ladder)trans-74.6141.2155.9166.172.3000109S69 T70 C79 A84 A96 E103 L105 T184 S192 L193S69-W94 WeakPolarHBondContact O-CZ2 3.28Å; S69-W94 PolarHBondContact O-NE1 3.49Å; T70-W94 PolarHBondContact OG1-NE1 3.08Å; T70-W94 VanDerWaalsContact OG1-NE1 3.16Å; C79-W94 WeakPolarHBondContact O-CA 3.28Å; A84-W94 HydrophobicContact CB-CB 3.72Å; W94-A96 HydrophobicContact CH2-CB 3.73Å; W94-A96 HydrophobicContact CZ2-CB 3.5Å; W94-E103 HydrophobicContact CH2-CB 4.36Å; W94-L105 HydrophobicContact CB-CD1 4.24Å; W94-L105 HydrophobicContact CD2-CB 4.47Å; W94-L105 HydrophobicContact CD2-CD1 3.92Å; W94-L105 HydrophobicContact CE3-CB 4.03Å; W94-L105 HydrophobicContact CE3-CD1 4.21Å; W94-L105 HydrophobicContact CG-CD1 3.95Å; W94-L105 HydrophobicContact CH2-CB 4.35Å; W94-L105 HydrophobicContact CZ3-CB 3.97Å; W94-T184 HydrophobicContact CH2-CG2 4.32Å; W94-T184 HydrophobicContact CZ3-CG2 4.08Å; W94-S192 CarbonylContact O-C 3.5Å; W94-S192 WeakPolarHBondContact O-CA 3.47Å; W94-L193 HydrophobicContact CE3-CB 4.2Å; W94-L193 HydrophobicContact CZ3-CD1 4.36Å; W94-L193 PolarHBondContact N-O 2.94Å; W94-L193 PolarHBondContact O-N 2.95Å
95C96Very high93.6Very high1 Ų151 Ų511%0.00726%0.262CS..EExtended strand (participates in β ladder)trans-127.4127.3168.2-27.60000108.4T70 Y71 C79 P191 S192T70-C95 WeakPolarHBondContact CA-O 3.38Å; Y71-C95 PolarHBondContact N-O 2.76Å; C79-C95 WeakPolarHBondContact CA-SG 3.01Å; C79-C95 HydrophobicContact CB-CB 3.5Å; C79-C95 WeakPolarHBondContact CB-SG 3.36Å; C79-C95 PolarHBondContact O-N 2.8Å; C79-C95 WeakPolarHBondContact SG-CB 3.34Å; C79-C95 CovalentContact SG-SG 2.04Å; C79-C95 PolarHBondContact SG-SG 3.49Å; C95-P191 WeakPolarHBondContact CA-O 3.5Å; C95-S192 WeakPolarHBondContact CB-OG 3.5Å
96A96.1Very high93.6Very high0 Ų051.3 Ų51.30%027%0.265CS..  trans-64.8156.3177.600000111.1Y71 W94 E103 H190 P191Y71-A96 WeakPolarHBondContact CD2-O 3.28Å; W94-A96 HydrophobicContact CH2-CB 3.73Å; W94-A96 HydrophobicContact CZ2-CB 3.5Å; A96-E103 HydrophobicContact CB-CB 3.7Å; A96-E103 HydrophobicContact CB-CG 3.63Å; A96-H190 PolarHBondContact O-NE2 3.08Å; A96-P191 HydrophobicContact CB-CB 4.46Å; A96-P191 HydrophobicContact CB-CG 3.98Å; A96-P191 PolarHBondContact N-O 3.4Å
97K94.3Very high93.7Very high86 Ų8651.1 Ų51.137%0.37426%0.264SS..SBendtrans-69.8-40.6179.2-173.5178.4168.9-175.70112.3S69S69-K97 WeakPolarHBondContact OG-CB 3.44Å; S69-K97 PolarHBondContact OG-N 2.79Å
98F93.9Very high93.9Very high112 Ų11246 Ų4649%0.49124%0.242SC..SBendtrans-110.3153.3-175.9-54-75.4000111.2S100 E103 P191F98-S100 VanDerWaalsContact C-N 3.32Å; F98-S100 PolarHBondContact O-N 3.45Å; F98-E103 WeakPolarHBondContact CD2-OE1 3.12Å; F98-P191 WeakPolarHBondContact O-CG 3.28Å
99K93Very high94.1Very high128 Ų12842.8 Ų42.856%0.55723%0.23SC*.SBendtrans-87.374.3171.7-64-172.8-177-171.50108.8W187 N189 H190K99-W187 HydrophobicContact CB-CZ2 3.8Å; K99-W187 WeakPolarHBondContact O-CZ2 3.29Å; K99-N189 WeakPolarHBondContact CE-O 3.25Å; K99-N189 PolarHBondContact NZ-O 3.42Å; K99-H190 WeakPolarHBondContact CE-ND1 3.5Å
100S92.9Very high94.3Very high39 Ų3935.8 Ų35.827%0.27319%0.188SC..SBendtrans-136.8145.3-173.8-177.10000111.7F98 S102 E103 T184 W187F98-S100 VanDerWaalsContact C-N 3.32Å; F98-S100 PolarHBondContact O-N 3.45Å; S100-S102 WeakPolarHBondContact CB-OG 3.42Å; S100-S102 PolarHBondContact O-N 3.4Å; S100-S102 PolarHBondContact OG-N 2.88Å; S100-S102 PolarHBondContact OG-OG 3.04Å; S100-E103 WeakPolarHBondContact O-CG 3.33Å; S100-E103 PolarHBondContact O-N 2.79Å; S100-T184 PolarHBondContact O-OG1 2.96Å; S100-W187 VanDerWaalsContact C-CH2 3.47Å
101S89.9Confident94.4Very high69 Ų6932.7 Ų32.748%0.48317%0.171SC..THydrogen-bonded Turntrans-75.20.6172.552.40000114E103 T184S101-E103 VanDerWaalsContact C-N 3.32Å; S101-T184 CarbonylContact C-O 3.48Å; S101-T184 WeakPolarHBondContact CA-O 3.39Å
102S90.8Very high94.5Very high74 Ų7436.3 Ų36.352%0.51719%0.186SC..THydrogen-bonded Turntrans-83.7-3.7170.163.20000113.9S100S100-S102 WeakPolarHBondContact CB-OG 3.42Å; S100-S102 PolarHBondContact O-N 3.4Å; S100-S102 PolarHBondContact OG-N 2.88Å; S100-S102 PolarHBondContact OG-OG 3.04Å
103E96.6Very high94.4Very high9 Ų934.9 Ų34.94%0.04218%0.179CC..  trans-84.3137.5-176-59.9-63.2154.100112.1S68 S69 W94 A96 F98 S100 S101 H183 T184S68-E103 WeakPolarHBondContact CB-OE2 3.27Å; S68-E103 VanDerWaalsContact OG-CA 3.29Å; S68-E103 WeakPolarHBondContact OG-CA 3.31Å; S68-E103 PolarHBondContact OG-OE2 3.18Å; S69-E103 WeakPolarHBondContact CB-OE2 3.36Å; S69-E103 PolarHBondContact N-OE2 2.99Å; S69-E103 PolarHBondContact OG-OE1 3.18Å; S69-E103 PolarHBondContact OG-OE2 3Å; W94-E103 HydrophobicContact CH2-CB 4.36Å; A96-E103 HydrophobicContact CB-CB 3.7Å; A96-E103 HydrophobicContact CB-CG 3.63Å; F98-E103 WeakPolarHBondContact CD2-OE1 3.12Å; S100-E103 WeakPolarHBondContact O-CG 3.33Å; S100-E103 PolarHBondContact O-N 2.79Å; S101-E103 VanDerWaalsContact C-N 3.32Å; E103-H183 CarbonylContact O-C 3.55Å; E103-H183 WeakPolarHBondContact O-CA 3.23Å; E103-T184 PolarHBondContact O-N 2.82Å; E103-T184 PolarHBondContact O-OG1 3.03Å
104W96.8Very high94.3Very high61 Ų6135.3 Ų35.323%0.23118%0.181CC..EExtended strand (participates in β ladder)trans-140.8151.2-179.653.9-100.4000113.3S67 S68 Q106 K181 I182 H183S67-W104 CarbonylContact C-O 3.59Å; S67-W104 VanDerWaalsContact CA-O 3.25Å; S67-W104 WeakPolarHBondContact CA-O 3.16Å; S67-W104 WeakPolarHBondContact O-CH2 3.3Å; S68-W104 PolarHBondContact N-O 3.48Å; S68-W104 PolarHBondContact OG-N 3.12Å; S68-W104 PolarHBondContact OG-O 3.31Å; W104-Q106 HydrophobicContact CE3-CB 3.67Å; W104-Q106 HydrophobicContact CZ3-CB 3.45Å; W104-Q106 VanDerWaalsContact CZ3-CB 3.45Å; W104-K181 HydrophobicContact CD2-CD 3.96Å; W104-K181 HydrophobicContact CD2-CG 4.26Å; W104-K181 HydrophobicContact CE3-CD 4.1Å; W104-K181 HydrophobicContact CE3-CG 4.02Å; W104-K181 HydrophobicContact CG-CD 4.21Å; W104-I182 CarbonylContact C-O 3.59Å; W104-I182 WeakPolarHBondContact CA-O 2.99Å; W104-H183 AromaticContact CD1-ND1 3.88Å
105L96.9Very high94.3Very high0 Ų035.3 Ų35.30%018%0.181CC..EExtended strand (participates in β ladder)trans-109.8123.9167.2-175.276000108.7I65 A84 W94 K181 I182 V195I65-L105 HydrophobicContact CG2-CD1 3.78Å; I65-L105 HydrophobicContact CG2-CG 4.35Å; A84-L105 HydrophobicContact CB-CD1 4.16Å; A84-L105 HydrophobicContact CB-CD2 3.55Å; W94-L105 HydrophobicContact CB-CD1 4.24Å; W94-L105 HydrophobicContact CD2-CB 4.47Å; W94-L105 HydrophobicContact CD2-CD1 3.92Å; W94-L105 HydrophobicContact CE3-CB 4.03Å; W94-L105 HydrophobicContact CE3-CD1 4.21Å; W94-L105 HydrophobicContact CG-CD1 3.95Å; W94-L105 HydrophobicContact CH2-CB 4.35Å; W94-L105 HydrophobicContact CZ3-CB 3.97Å; L105-K181 CarbonylContact O-C 3.56Å; L105-K181 VanDerWaalsContact O-CA 3.3Å; L105-K181 WeakPolarHBondContact O-CA 3.13Å; L105-I182 PolarHBondContact N-O 3.45Å; L105-I182 PolarHBondContact O-N 2.88Å; L105-V195 HydrophobicContact CD2-CG2 3.88Å
106Q96.4Very high94.2Very high30 Ų3035.9 Ų35.914%0.1419%0.185CC..EExtended strand (participates in β ladder)trans-107.5133.3178.5178.8-175.2-90.600110.9T66 W104 W144 V180 K181T66-Q106 PolarHBondContact N-O 3.47Å; T66-Q106 PolarHBondContact O-N 2.98Å; T66-Q106 WeakPolarHBondContact OG1-CB 3.08Å; T66-Q106 PolarHBondContact OG1-NE2 2.85Å; T66-Q106 PolarHBondContact OG1-O 3.35Å; W104-Q106 HydrophobicContact CE3-CB 3.67Å; W104-Q106 HydrophobicContact CZ3-CB 3.45Å; W104-Q106 VanDerWaalsContact CZ3-CB 3.45Å; Q106-W144 HydrophobicContact CG-CH2 4.17Å; Q106-W144 VanDerWaalsContact OE1-CZ2 3.23Å; Q106-V180 CarbonylContact C-O 3.53Å; Q106-V180 VanDerWaalsContact CA-O 3.32Å; Q106-V180 WeakPolarHBondContact CA-O 3.39Å; Q106-K181 HydrophobicContact CB-CG 3.72Å; Q106-K181 HydrophobicContact CG-CG 4.04Å
107I97.3Very high94.2Very high0 Ų035.9 Ų35.90%019%0.185CC..EExtended strand (participates in β ladder)trans-117.4122.1173.7-62.7164.8000108.4M55 I60 L109 F179 V180 I182 V195 L197M55-I107 HydrophobicContact CE-CD1 3.83Å; M55-I107 HydrophobicContact CE-CG1 4.19Å; M55-I107 HydrophobicContact CG-CD1 4.19Å; M55-I107 HydrophobicContact SD-CD1 3.78Å; M55-I107 HydrophobicContact SD-CG1 4.1Å; M55-I107 HydrophobicContact SD-CG2 4.29Å; I60-I107 HydrophobicContact CD1-CG2 3.97Å; I60-I107 HydrophobicContact CG2-CG2 4.1Å; I107-L109 HydrophobicContact CG2-CD2 4.08Å; I107-F179 WeakPolarHBondContact O-CA 3.2Å; I107-V180 PolarHBondContact N-O 2.75Å; I107-V180 PolarHBondContact O-N 2.9Å; I107-I182 HydrophobicContact CD1-CD1 4.18Å; I107-V195 HydrophobicContact CD1-CG2 3.78Å; I107-L197 HydrophobicContact CB-CD1 4.13Å; I107-L197 HydrophobicContact CD1-CD1 3.76Å; I107-L197 HydrophobicContact CD1-CG 4.02Å; I107-L197 HydrophobicContact CG2-CD1 4Å
108D95.3Very high94.3Very high15 Ų1531.9 Ų31.98%0.0817%0.167CC..EExtended strand (participates in β ladder)trans-86.6111.1164.4-178.88.3000109Q64 G110 R178 F179Q64-D108 HydrophobicContact CB-CB 4.32Å; Q64-D108 WeakPolarHBondContact CB-O 3.32Å; Q64-D108 PolarHBondContact NE2-O 2.04Å; Q64-D108 PolarHBondContact O-N 3.48Å; D108-G110 PolarHBondContact O-N 2.79Å; D108-G110 VanDerWaalsContact OD1-CA 3.27Å; D108-G110 WeakPolarHBondContact OD1-CA 3.05Å; D108-G110 PolarHBondContact OD1-N 3.42Å; D108-R178 VanDerWaalsContact OD1-CG 3.31Å; D108-R178 WeakPolarHBondContact OD1-CG 3.17Å; D108-R178 IonicContact OD1-CZ 3.78Å; D108-R178 IonicContact OD1-NE 2.67Å; D108-R178 PolarHBondContact OD1-NE 2.84Å; D108-R178 IonicContact OD1-NH2 3.02Å; D108-R178 PolarHBondContact OD1-NH2 3.29Å; D108-R178 IonicContact OD2-CZ 3.55Å; D108-R178 IonicContact OD2-NE 2.76Å; D108-R178 IonicContact OD2-NH2 2.67Å; D108-R178 PolarHBondContact OD2-NH2 3.31Å; D108-F179 HydrophobicContact CB-CD1 3.69Å; D108-F179 HydrophobicContact CB-CE1 3.68Å; D108-F179 WeakPolarHBondContact OD1-CE1 3.16Å
109L95.1Very high94.5Very high0 Ų028 Ų280%015%0.151CC..EExtended strand (participates in β ladder)trans-70.4-15.1175.7-62.2172.6000112.1L53 I60 I107 V111 A113 V115 R178 V180 L197 Q201 K204L53-L109 HydrophobicContact CB-CD2 4.15Å; L53-L109 HydrophobicContact CD1-CD1 4.13Å; L53-L109 HydrophobicContact CD1-CD2 4.13Å; I60-L109 HydrophobicContact CD1-CD2 3.77Å; I107-L109 HydrophobicContact CG2-CD2 4.08Å; L109-V111 VanDerWaalsContact C-N 3.32Å; L109-V111 PolarHBondContact O-N 3.46Å; L109-A113 HydrophobicContact CD1-CB 3.73Å; L109-V115 HydrophobicContact CD1-CG2 3.81Å; L109-R178 VanDerWaalsContact CB-O 3.27Å; L109-R178 WeakPolarHBondContact CB-O 3.26Å; L109-R178 WeakPolarHBondContact CG-O 3.35Å; L109-R178 PolarHBondContact N-O 2.8Å; L109-V180 HydrophobicContact CD1-CG2 4.31Å; L109-L197 HydrophobicContact CD2-CD1 3.84Å; L109-L197 HydrophobicContact CG-CD1 4.49Å; L109-Q201 PolarHBondContact O-NE2 2.76Å; L109-K204 PolarHBondContact O-NZ 2.04Å
110G91.8Very high94.7Very high3 Ų322 Ų223%0.03113%0.125CC..EExtended strand (participates in β ladder)trans91.3-50.2177.400000113.3D108 R178 Y344D108-G110 PolarHBondContact O-N 2.79Å; D108-G110 VanDerWaalsContact OD1-CA 3.27Å; D108-G110 WeakPolarHBondContact OD1-CA 3.05Å; D108-G110 PolarHBondContact OD1-N 3.42Å; G110-R178 WeakPolarHBondContact O-CD 3.4Å; G110-R178 VanDerWaalsContact O-CZ 3.28Å; G110-R178 PolarHBondContact O-NE 2.86Å; G110-R178 VanDerWaalsContact O-NE 3.14Å; G110-Y344 VanDerWaalsContact CA-CE2 3.44Å; G110-Y344 VanDerWaalsContact CA-CG 3.44Å; G110-Y344 WeakPolarHBondContact O-CB 3.3Å; G110-Y344 VanDerWaalsContact O-CG 3.32Å
111V91.9Very high94.9Very high14 Ų1420.5 Ų20.59%0.08511%0.114CC..EExtended strand (participates in β ladder)trans-115.6155.8171.6-174.10000107.6L109 A113 Q201 C203 K204 T264 Y344L109-V111 VanDerWaalsContact C-N 3.32Å; L109-V111 PolarHBondContact O-N 3.46Å; V111-A113 PolarHBondContact O-N 2.81Å; V111-Q201 PolarHBondContact O-NE2 2.95Å; V111-C203 HydrophobicContact CG1-CB 4.22Å; V111-K204 HydrophobicContact CB-CB 4.38Å; V111-K204 HydrophobicContact CG2-CB 4.06Å; V111-K204 HydrophobicContact CG2-CG 4.33Å; V111-T264 HydrophobicContact CG1-CG2 3.95Å; V111-Y344 HydrophobicContact CG2-CD1 3.91Å; V111-Y344 HydrophobicContact CG2-CE1 4.28Å
112Q91.9Very high95.3Very high87 Ų8717.2 Ų17.241%0.4079%0.091SC..EExtended strand (participates in β ladder)trans-57.7131.8170.5-172.3-179.368.200110.2D139 R176 A177Q112-D139 PolarHBondContact NE2-OD1 3.5Å; Q112-D139 PolarHBondContact NE2-OD2 3.04Å; Q112-R176 HydrophobicContact CG-CB 4.48Å; Q112-A177 WeakPolarHBondContact CA-O 2.93Å
113A93.6Very high95.5Very high4 Ų414.6 Ų14.63%0.0337%0.069CC..EExtended strand (participates in β ladder)trans-116.5166.6172.600000110L53 L109 V111 V115 R176 A177 Q201L53-A113 HydrophobicContact CD1-CB 4.29Å; L109-A113 HydrophobicContact CD1-CB 3.73Å; V111-A113 PolarHBondContact O-N 2.81Å; A113-V115 HydrophobicContact CB-CG2 4.39Å; A113-R176 WeakPolarHBondContact O-CA 3.38Å; A113-A177 PolarHBondContact N-O 3.44Å; A113-A177 PolarHBondContact O-N 3.48Å; A113-Q201 HydrophobicContact CB-CB 3.82Å; A113-Q201 HydrophobicContact CB-CG 3.73Å
114L93.9Very high95.3Very high9 Ų914.7 Ų14.75%0.0477%0.072CC..EExtended strand (participates in β ladder)trans-94.2125.5155.3-163.872.5000107.4L43 P174 I175 R176 G199 C200L43-L114 HydrophobicContact CD1-CD1 3.91Å; L43-L114 HydrophobicContact CD1-CD2 3.91Å; L43-L114 HydrophobicContact CG-CD2 4.44Å; L114-P174 HydrophobicContact CD1-CB 3.83Å; L114-P174 HydrophobicContact CD2-CB 3.73Å; L114-P174 HydrophobicContact CG-CB 3.68Å; L114-I175 WeakPolarHBondContact CA-O 3.37Å; L114-R176 HydrophobicContact CD1-CG 3.41Å; L114-R176 VanDerWaalsContact CD1-CG 3.41Å; L114-G199 WeakPolarHBondContact O-CA 3.28Å; L114-C200 PolarHBondContact N-O 3.2Å; L114-C200 PolarHBondContact O-N 3.28Å
115V95.4Very high95Very high0 Ų015.2 Ų15.20%08%0.08CC..EExtended strand (participates in β ladder)trans-112.8122.9179.3-167.50000108L53 L109 A113 F171 I175 V180 L197 V198L53-V115 HydrophobicContact CD1-CG1 4.3Å; L53-V115 HydrophobicContact CD1-CG2 3.92Å; L109-V115 HydrophobicContact CD1-CG2 3.81Å; A113-V115 HydrophobicContact CB-CG2 4.39Å; V115-F171 HydrophobicContact CB-CE2 4.35Å; V115-F171 HydrophobicContact CG1-CE2 3.99Å; V115-F171 WeakPolarHBondContact O-CD2 3.23Å; V115-I175 HydrophobicContact CB-CD1 4.4Å; V115-I175 HydrophobicContact CB-CG1 3.84Å; V115-I175 HydrophobicContact CG2-CG1 4.47Å; V115-I175 PolarHBondContact N-O 3.46Å; V115-I175 PolarHBondContact O-N 2.94Å; V115-V180 HydrophobicContact CG2-CG2 4.3Å; V115-L197 HydrophobicContact CG1-CB 4.34Å; V115-V198 CarbonylContact C-O 3.52Å; V115-V198 WeakPolarHBondContact CA-O 3.45Å; V115-V198 VanDerWaalsContact CG1-O 3.3Å; V115-V198 WeakPolarHBondContact CG1-O 3.12Å
116T95.1Very high94.7Very high14 Ų1416.3 Ų16.39%0.0869%0.091CC..EExtended strand (participates in β ladder)trans-104.9-16.7-176.658.20000112.6D50 Y170 F171 P174 V198 G199D50-T116 WeakPolarHBondContact OD1-CG2 3.01Å; D50-T116 PolarHBondContact OD1-OG1 3.33Å; D50-T116 WeakPolarHBondContact OD2-CB 3.45Å; D50-T116 VanDerWaalsContact OD2-CG2 3.32Å; D50-T116 WeakPolarHBondContact OD2-CG2 3.37Å; D50-T116 PolarHBondContact OD2-OG1 3Å; T116-Y170 CarbonylContact O-C 3.57Å; T116-Y170 WeakPolarHBondContact O-CA 3.23Å; T116-F171 PolarHBondContact O-N 2.81Å; T116-P174 HydrophobicContact CG2-CB 4.01Å; T116-P174 HydrophobicContact CG2-CG 4.08Å; T116-V198 PolarHBondContact N-O 2.88Å; T116-V198 PolarHBondContact OG1-O 2.67Å; T116-G199 WeakPolarHBondContact OG1-CA 3.28Å
117G95Very high94.6Very high0 Ų018.2 Ų18.20%011%0.107CC..EExtended strand (participates in β ladder)trans-173.1177.4176.100000115.6N169 V198G117-N169 CarbonylContact C-O 3.6Å; G117-N169 WeakPolarHBondContact CA-O 3.35Å; G117-V198 PolarHBondContact N-O 3.34Å; G117-V198 PolarHBondContact O-N 3.47Å
118I97.5Very high94.5Very high2 Ų220 Ų201%0.0112%0.116CC..EExtended strand (participates in β ladder)trans-130.1134.2176.1-50.6-165.1000109.4T120 F133 V135 N169 F171 V180 I182 E196 L197I118-T120 HydrophobicContact CG2-CG2 3.86Å; I118-F133 HydrophobicContact CD1-CE2 4.44Å; I118-V135 HydrophobicContact CD1-CG1 4.14Å; I118-V135 HydrophobicContact CD1-CG2 3.58Å; I118-N169 PolarHBondContact N-O 3.27Å; I118-N169 PolarHBondContact O-N 2.9Å; I118-F171 HydrophobicContact CD1-CE1 4.49Å; I118-F171 HydrophobicContact CD1-CZ 3.97Å; I118-F171 HydrophobicContact CG1-CE1 4.17Å; I118-F171 HydrophobicContact CG1-CZ 3.68Å; I118-V180 HydrophobicContact CD1-CG1 4.45Å; I118-I182 HydrophobicContact CD1-CG1 3.91Å; I118-E196 WeakPolarHBondContact CA-O 3.37Å; I118-L197 HydrophobicContact CB-CD2 4.31Å; I118-L197 HydrophobicContact CD1-CD2 3.7Å; I118-L197 HydrophobicContact CG1-CD2 3.61Å; I118-L197 HydrophobicContact CG2-CD2 4.14Å
119M97.5Very high94.6Very high31 Ų3120.6 Ų20.615%0.15312%0.117CC..EExtended strand (participates in β ladder)trans-101.1134.8165.9-64.6171178.200109.3L86 V166 K167 V195 E196 V198L86-M119 HydrophobicContact CD1-CB 4.38Å; L86-M119 HydrophobicContact CD2-CB 3.7Å; L86-M119 HydrophobicContact CD2-CG 4.46Å; L86-M119 HydrophobicContact CD2-SD 4Å; M119-V166 HydrophobicContact CB-CG1 3.92Å; M119-V166 HydrophobicContact CG-CG1 4.31Å; M119-K167 CarbonylContact C-O 3.51Å; M119-K167 WeakPolarHBondContact CA-O 3.21Å; M119-V195 CarbonylContact O-C 3.57Å; M119-V195 VanDerWaalsContact O-CA 3.25Å; M119-V195 WeakPolarHBondContact O-CA 3.45Å; M119-E196 HydrophobicContact CB-CB 4.34Å; M119-E196 PolarHBondContact N-O 2.86Å; M119-E196 PolarHBondContact O-N 2.8Å; M119-V198 HydrophobicContact CE-CG2 3.81Å; M119-V198 HydrophobicContact CG-CG2 4.15Å; M119-V198 HydrophobicContact SD-CG2 4.19Å
120T97.9Very high94.8Very high0 Ų020.6 Ų20.60%012%0.117CC..EExtended strand (participates in β ladder)trans-127.4148.4178.869.50000112.5I118 F133 N160 V166 K167 L193 R194 V195I118-T120 HydrophobicContact CG2-CG2 3.86Å; T120-F133 HydrophobicContact CG2-CE1 3.83Å; T120-F133 HydrophobicContact CG2-CZ 3.96Å; T120-N160 WeakPolarHBondContact CB-OD1 3.01Å; T120-N160 PolarHBondContact O-ND2 2.77Å; T120-N160 PolarHBondContact O-OD1 2.89Å; T120-N160 PolarHBondContact OG1-OD1 1.89Å; T120-V166 WeakPolarHBondContact O-CA 3.46Å; T120-K167 PolarHBondContact N-O 2.84Å; T120-K167 PolarHBondContact O-N 2.87Å; T120-L193 HydrophobicContact CG2-CD2 4.34Å; T120-R194 CarbonylContact C-O 3.55Å; T120-R194 WeakPolarHBondContact CA-O 3.26Å; T120-V195 HydrophobicContact CG2-CG1 4.17Å
121Q96.9Very high95.1Very high9 Ų922.7 Ų22.74%0.04213%0.129CC..EExtended strand (participates in β ladder)trans-134.4150.2169.3-94.8174-25.800109.6L86 N160 Y164 S165 V166 R194L86-Q121 HydrophobicContact CD1-CB 3.79Å; L86-Q121 HydrophobicContact CD1-CG 3.82Å; L86-Q121 HydrophobicContact CG-CG 4.43Å; Q121-N160 WeakPolarHBondContact CA-ND2 3.36Å; Q121-N160 PolarHBondContact N-OD1 3.03Å; Q121-Y164 PolarHBondContact NE2-O 2.83Å; Q121-S165 WeakPolarHBondContact CG-O 3.5Å; Q121-V166 HydrophobicContact CG-CG2 3.87Å; Q121-R194 HydrophobicContact CB-CB 3.94Å; Q121-R194 PolarHBondContact N-O 2.89Å; Q121-R194 PolarHBondContact O-N 3.09Å
122G96.8Very high95.3Very high0 Ų022.7 Ų22.70%013%0.13CC..  trans-68.6-173.6161.900000113.3S163 R194G122-S163 CarbonylContact C-O 3.6Å; G122-S163 VanDerWaalsContact C-O 3.31Å; G122-R194 VanDerWaalsContact O-CZ 3.24Å; G122-R194 PolarHBondContact O-NE 2.98Å; G122-R194 PolarHBondContact O-NH2 2.87Å
123R95.7Very high95.6Very high19 Ų1918.6 Ų18.67%0.07211%0.111CC..  trans-80.6126.6174.2-179177.2172-161.5-7.4110.5V76 A93 D125 E128 S163V76-R123 VanDerWaalsContact CG1-NH2 3.35Å; A93-R123 HydrophobicContact CB-CB 3.77Å; A93-R123 HydrophobicContact CB-CG 3.93Å; R123-D125 WeakPolarHBondContact CG-OD1 3.16Å; R123-D125 IonicContact CZ-OD1 3.82Å; R123-D125 IonicContact CZ-OD2 3.81Å; R123-D125 VanDerWaalsContact NE-CG 3.3Å; R123-D125 IonicContact NE-OD1 2.85Å; R123-D125 PolarHBondContact NE-OD1 2.86Å; R123-D125 IonicContact NE-OD2 3.89Å; R123-D125 PolarHBondContact NE-OD2 3.33Å; R123-D125 IonicContact NH2-OD1 3.47Å; R123-D125 IonicContact NH2-OD2 3.74Å; R123-D125 PolarHBondContact NH2-OD2 2.97Å; R123-E128 HydrophobicContact CB-CB 4.25Å; R123-E128 WeakPolarHBondContact CD-OE2 3.37Å; R123-E128 IonicContact CZ-OE2 3.56Å; R123-E128 PolarHBondContact N-O 3.06Å; R123-E128 IonicContact NE-OE2 3.87Å; R123-E128 IonicContact NH1-OE1 3.83Å; R123-E128 PolarHBondContact NH1-OE1 2.84Å; R123-E128 IonicContact NH1-OE2 2.72Å; R123-E128 PolarHBondContact NH1-OE2 3.44Å; R123-S163 WeakPolarHBondContact O-CB 3.26Å
124G92.2Very high95.8Very high10 Ų1019.7 Ų19.710%0.10312%0.115CC..THydrogen-bonded Turntrans-79.8-17.8-17600000115.5G91 Y164G91-G124 WeakPolarHBondContact O-CA 3.47Å; G91-G124 PolarHBondContact O-N 3.4Å; G124-Y164 WeakPolarHBondContact O-CE1 3.25Å; G124-Y164 PolarHBondContact O-OH 2.77Å; G124-Y164 VanDerWaalsContact O-OH 3.05Å
125D91.8Very high96Very high73 Ų7319.3 Ų19.339%0.3911%0.113SC..THydrogen-bonded Turntrans-97.26.3178.867.9-59.6000114.2R123R123-D125 WeakPolarHBondContact CG-OD1 3.16Å; R123-D125 IonicContact CZ-OD1 3.82Å; R123-D125 IonicContact CZ-OD2 3.81Å; R123-D125 VanDerWaalsContact NE-CG 3.3Å; R123-D125 IonicContact NE-OD1 2.85Å; R123-D125 PolarHBondContact NE-OD1 2.86Å; R123-D125 IonicContact NE-OD2 3.89Å; R123-D125 PolarHBondContact NE-OD2 3.33Å; R123-D125 IonicContact NH2-OD1 3.47Å; R123-D125 IonicContact NH2-OD2 3.74Å; R123-D125 PolarHBondContact NH2-OD2 2.97Å
126G89.7Confident96.1Very high22 Ų2219.4 Ų19.423%0.22711%0.114CC..SBendtrans-169.2161.8175.300000112.7E128G126-E128 PolarHBondContact O-N 3.47Å
127S94.4Very high96.2Very high70 Ų7021 Ų2149%0.4912%0.119SC..SBendtrans-7955.5-173.4-52.60000113.8H188 N189S127-H188 PolarHBondContact O-ND1 2.91Å; S127-H188 VanDerWaalsContact O-ND1 3.1Å; S127-N189 WeakPolarHBondContact O-CB 3.19Å; S127-N189 PolarHBondContact O-ND2 3.26Å
128E95.8Very high96.1Very high38 Ų3821.1 Ų21.118%0.17812%0.12CC..  trans-122.4129-175.9-60.7171.3-178.800111R123 G126 N189 H190 S192R123-E128 HydrophobicContact CB-CB 4.25Å; R123-E128 WeakPolarHBondContact CD-OE2 3.37Å; R123-E128 IonicContact CZ-OE2 3.56Å; R123-E128 PolarHBondContact N-O 3.06Å; R123-E128 IonicContact NE-OE2 3.87Å; R123-E128 IonicContact NH1-OE1 3.83Å; R123-E128 PolarHBondContact NH1-OE1 2.84Å; R123-E128 IonicContact NH1-OE2 2.72Å; R123-E128 PolarHBondContact NH1-OE2 3.44Å; G126-E128 PolarHBondContact O-N 3.47Å; E128-N189 HydrophobicContact CG-CB 4.32Å; E128-H190 HydrophobicContact CB-CB 4.36Å; E128-H190 HydrophobicContact CG-CB 3.92Å; E128-S192 PolarHBondContact OE2-OG 2.87Å
129W97.5Very high95.8Very high28 Ų2825 Ų2511%0.10614%0.141CC..EExtended strand (participates in β ladder)trans-161.8156.1177.358.590.5000112.7N160 S161 W187 H188 S192W129-N160 HydrophobicContact CB-CB 4.21Å; W129-N160 HydrophobicContact CG-CB 4.34Å; W129-N160 PolarHBondContact NE1-O 3.17Å; W129-S161 WeakPolarHBondContact CZ2-O 3.39Å; W129-W187 CarbonylContact O-C 3.31Å; W129-W187 VanDerWaalsContact O-CA 3.27Å; W129-W187 WeakPolarHBondContact O-CA 3.11Å; W129-W187 VanDerWaalsContact O-CB 3.31Å; W129-W187 WeakPolarHBondContact O-CB 3.4Å; W129-H188 HydrophobicContact CD2-CB 3.84Å; W129-H188 AromaticContact CE2-CG 3.64Å; W129-H188 AromaticContact CE2-ND1 3.79Å; W129-H188 AromaticContact CE3-ND1 3.95Å; W129-H188 HydrophobicContact CG-CB 4.16Å; W129-H188 HydrophobicContact CH2-CB 4.47Å; W129-H188 AromaticContact CH2-CE1 3.57Å; W129-H188 AromaticContact CH2-CG 3.84Å; W129-H188 AromaticContact CH2-ND1 3.27Å; W129-H188 VanDerWaalsContact CH2-ND1 3.27Å; W129-H188 WeakPolarHBondContact CH2-ND1 3.36Å; W129-H188 HydrophobicContact CZ2-CB 3.74Å; W129-H188 AromaticContact CZ2-CD2 4Å; W129-H188 AromaticContact CZ2-CE1 3.91Å; W129-H188 AromaticContact CZ2-CG 3.43Å; W129-H188 VanDerWaalsContact CZ2-CG 3.43Å; W129-H188 AromaticContact CZ2-ND1 3.38Å; W129-H188 WeakPolarHBondContact CZ2-ND1 3.37Å; W129-H188 AromaticContact CZ3-ND1 3.58Å; W129-H188 PolarHBondContact N-O 3.22Å; W129-H188 PolarHBondContact O-N 2.93Å; W129-S192 WeakPolarHBondContact CA-O 3.38Å
130V97.9Very high95.2Very high0 Ų026.7 Ų26.70%015%0.15CC..EExtended strand (participates in β ladder)trans-85.4125.7171.8172.10000109.5S132 F133 N160 T184 T186 W187 P191 S192 L193V130-S132 WeakPolarHBondContact CG1-O 3.32Å; V130-F133 HydrophobicContact CG1-CB 4.13Å; V130-N160 PolarHBondContact O-N 3.24Å; V130-T184 HydrophobicContact CG1-CG2 4.39Å; V130-T184 HydrophobicContact CG2-CG2 3.63Å; V130-T186 CarbonylContact C-O 3.56Å; V130-T186 WeakPolarHBondContact CG1-O 3.5Å; V130-W187 HydrophobicContact CG2-CB 4.4Å; V130-P191 HydrophobicContact CG2-CB 4.21Å; V130-S192 PolarHBondContact N-O 2.91Å; V130-L193 HydrophobicContact CB-CD1 4.35Å; V130-L193 HydrophobicContact CB-CD2 3.94Å; V130-L193 HydrophobicContact CB-CG 3.99Å; V130-L193 HydrophobicContact CG2-CD1 4.01Å; V130-L193 HydrophobicContact CG2-CD2 4.22Å; V130-L193 HydrophobicContact CG2-CG 3.7Å
131T97.9Very high94.7Very high47 Ų4728.4 Ų28.429%0.28816%0.164SC..EExtended strand (participates in β ladder)trans-97.2-17.4-177.348.80000112.8G159 N160 T186 W187 H188T131-G159 WeakPolarHBondContact O-CA 3.12Å; T131-G159 PolarHBondContact O-N 3.1Å; T131-N160 WeakPolarHBondContact CG2-O 3.47Å; T131-T186 PolarHBondContact N-O 2.78Å; T131-T186 PolarHBondContact OG1-O 3.13Å; T131-T186 PolarHBondContact OG1-OG1 2.8Å; T131-W187 WeakPolarHBondContact OG1-CA 3.4Å; T131-W187 PolarHBondContact OG1-N 2.86Å; T131-H188 HydrophobicContact CG2-CB 4.16Å
132S97.8Very high94.2Very high14 Ų1434.6 Ų34.610%0.09820%0.195CC..EExtended strand (participates in β ladder)trans-156153.7162.266.90000112.3V130 F157 Y185 T186V130-S132 WeakPolarHBondContact CG1-O 3.32Å; S132-F157 CarbonylContact C-O 3.58Å; S132-F157 WeakPolarHBondContact CA-O 3.38Å; S132-F157 VanDerWaalsContact CB-O 3.3Å; S132-F157 WeakPolarHBondContact CB-O 3.45Å; S132-Y185 WeakPolarHBondContact O-CA 3.04Å; S132-Y185 WeakPolarHBondContact O-CB 3.33Å; S132-Y185 PolarHBondContact O-N 2.81Å; S132-Y185 WeakPolarHBondContact OG-CD1 3.45Å; S132-T186 PolarHBondContact N-O 2.86Å; S132-T186 VanDerWaalsContact N-O 3.13Å; S132-T186 PolarHBondContact N-OG1 2.85Å; S132-T186 PolarHBondContact O-N 3.05Å; S132-T186 VanDerWaalsContact O-N 3.12Å; S132-T186 PolarHBondContact OG-N 3.05Å; S132-T186 PolarHBondContact OG-OG1 2.97Å
133F97.8Very high93.9Very high0 Ų041.1 Ų41.10%023%0.225CC..EExtended strand (participates in β ladder)trans-147.3162.7-176.363.6-88.8000112.5I118 T120 V130 V135 F157 N169 I182 H183I118-F133 HydrophobicContact CD1-CE2 4.44Å; T120-F133 HydrophobicContact CG2-CE1 3.83Å; T120-F133 HydrophobicContact CG2-CZ 3.96Å; V130-F133 HydrophobicContact CG1-CB 4.13Å; F133-V135 HydrophobicContact CD2-CG2 3.9Å; F133-V135 HydrophobicContact CE2-CG2 3.71Å; F133-F157 HydrophobicContact CD1-CB 4.14Å; F133-F157 HydrophobicContact CD2-CB 3.95Å; F133-F157 HydrophobicContact CD2-CD2 4.23Å; F133-F157 HydrophobicContact CD2-CG 4.38Å; F133-F157 HydrophobicContact CE1-CB 3.78Å; F133-F157 HydrophobicContact CE2-CB 3.59Å; F133-F157 AromaticContact CE2-CD2 3.97Å; F133-F157 HydrophobicContact CE2-CD2 3.97Å; F133-F157 AromaticContact CE2-CG 3.86Å; F133-F157 HydrophobicContact CE2-CG 3.86Å; F133-F157 HydrophobicContact CG-CB 4.22Å; F133-F157 HydrophobicContact CZ-CB 3.5Å; F133-F157 HydrophobicContact CZ-CG 4.1Å; F133-F157 PolarHBondContact N-O 3.34Å; F133-F157 PolarHBondContact O-N 3.11Å; F133-N169 HydrophobicContact CZ-CB 4.16Å; F133-I182 HydrophobicContact CB-CG2 4Å; F133-I182 HydrophobicContact CD2-CG2 3.72Å; F133-I182 HydrophobicContact CE2-CG2 4.41Å; F133-I182 HydrophobicContact CG-CG2 3.98Å; F133-H183 CarbonylContact C-O 3.26Å; F133-H183 WeakPolarHBondContact CA-O 3.49Å; F133-H183 VanDerWaalsContact CB-O 3.24Å; F133-H183 WeakPolarHBondContact CB-O 3.25Å
134M97.2Very high93.9Very high27 Ų2743.2 Ų43.213%0.13323%0.233CC..EExtended strand (participates in β ladder)trans-114.8154.9169.1-64.8170.9176.600109.5F146 Q154 I156 H183 Y185M134-F146 HydrophobicContact CB-CD1 4.45Å; M134-F146 HydrophobicContact CB-CE1 4.44Å; M134-Q154 HydrophobicContact SD-CB 4.48Å; M134-I156 HydrophobicContact CE-CD1 3.85Å; M134-I156 HydrophobicContact CE-CG1 3.56Å; M134-I156 HydrophobicContact CG-CG1 4.13Å; M134-H183 HydrophobicContact CB-CB 4.39Å; M134-H183 PolarHBondContact N-O 2.92Å; M134-H183 PolarHBondContact O-N 3.14Å; M134-Y185 HydrophobicContact CE-CD2 3.74Å; M134-Y185 HydrophobicContact CE-CE2 3.73Å; M134-Y185 HydrophobicContact CE-CG 4.43Å; M134-Y185 HydrophobicContact SD-CD2 4.44Å
135V97.8Very high94.1Very high1 Ų149.3 Ų49.31%0.00626%0.257CS..EExtended strand (participates in β ladder)trans-116.3133.8176.6-176.80000110.1I118 F133 F146 V147 F157 F171 V180 K181I118-V135 HydrophobicContact CD1-CG1 4.14Å; I118-V135 HydrophobicContact CD1-CG2 3.58Å; F133-V135 HydrophobicContact CD2-CG2 3.9Å; F133-V135 HydrophobicContact CE2-CG2 3.71Å; V135-F146 WeakPolarHBondContact O-CA 3.5Å; V135-V147 HydrophobicContact CB-CB 4.34Å; V135-V147 HydrophobicContact CB-CG2 3.75Å; V135-V147 HydrophobicContact CG1-CG2 3.76Å; V135-V147 PolarHBondContact O-N 3.14Å; V135-F157 HydrophobicContact CB-CE2 4.12Å; V135-F157 HydrophobicContact CG2-CD2 3.91Å; V135-F157 HydrophobicContact CG2-CE2 3.75Å; V135-F171 HydrophobicContact CG1-CZ 4.08Å; V135-F171 HydrophobicContact CG2-CE1 4.19Å; V135-F171 HydrophobicContact CG2-CZ 4.34Å; V135-V180 HydrophobicContact CG1-CG1 3.92Å; V135-K181 WeakPolarHBondContact CA-O 3.45Å
136S97Very high94.3Very high2 Ų249 Ų491%0.01425%0.252CS..EExtended strand (participates in β ladder)trans-129.6146.716776.60000111.4K145 K181 H183S136-K145 CarbonylContact C-O 3.33Å; S136-K145 WeakPolarHBondContact CA-O 3.45Å; S136-K145 VanDerWaalsContact CB-O 3.24Å; S136-K145 WeakPolarHBondContact CB-O 3.32Å; S136-K181 PolarHBondContact N-O 2.75Å; S136-K181 PolarHBondContact O-N 3.12Å; S136-K181 WeakPolarHBondContact OG-CB 3.49Å; S136-H183 PolarHBondContact OG-NE2 3.23Å
137Y97.6Very high94.6Very high47 Ų4748.4 Ų48.418%0.18424%0.244CC..EExtended strand (participates in β ladder)trans-133.4159.3-173.863.8-85.3000112.4W144 K145 V147 I175 A177 F179Y137-W144 WeakPolarHBondContact O-CA 2.91Å; Y137-K145 HydrophobicContact CD1-CB 4.37Å; Y137-K145 WeakPolarHBondContact CD1-O 3.45Å; Y137-K145 HydrophobicContact CE1-CB 3.83Å; Y137-K145 HydrophobicContact CE2-CB 3.98Å; Y137-K145 HydrophobicContact CE2-CD 3.98Å; Y137-K145 PolarHBondContact N-O 3.31Å; Y137-K145 PolarHBondContact O-N 3.11Å; Y137-V147 HydrophobicContact CD1-CG2 4Å; Y137-V147 HydrophobicContact CE1-CG2 4.19Å; Y137-I175 HydrophobicContact CD1-CB 4.35Å; Y137-I175 HydrophobicContact CD1-CD1 3.82Å; Y137-I175 HydrophobicContact CD1-CG2 4.2Å; Y137-I175 HydrophobicContact CD2-CB 4.47Å; Y137-I175 HydrophobicContact CE1-CB 4.38Å; Y137-I175 HydrophobicContact CE1-CG2 3.91Å; Y137-I175 HydrophobicContact CE2-CB 4.49Å; Y137-I175 HydrophobicContact CG-CB 4.42Å; Y137-I175 HydrophobicContact CG-CD1 3.89Å; Y137-A177 HydrophobicContact CD2-CB 4.15Å; Y137-A177 HydrophobicContact CG-CB 4.36Å; Y137-F179 CarbonylContact C-O 3.51Å; Y137-F179 VanDerWaalsContact CA-O 3.28Å; Y137-F179 WeakPolarHBondContact CA-O 3.4Å
138S93.9Very high94.6Very high4 Ų448.4 Ų48.43%0.02824%0.241CC..EExtended strand (participates in β ladder)trans-156.9155.7-177.4-177.10000111.2D140 A141 H143 R178 F179S138-D140 PolarHBondContact OG-N 3.39Å; S138-D140 PolarHBondContact OG-OD1 3.34Å; S138-D140 VanDerWaalsContact OG-OD1 3.07Å; S138-A141 WeakPolarHBondContact OG-CA 3.28Å; S138-A141 PolarHBondContact OG-N 3.03Å; S138-H143 WeakPolarHBondContact CB-O 3.42Å; S138-H143 PolarHBondContact OG-O 3.45Å; S138-R178 PolarHBondContact O-N 2.92Å; S138-R178 VanDerWaalsContact O-N 3.08Å; S138-F179 PolarHBondContact N-O 3.39Å; S138-F179 PolarHBondContact O-N 3.23Å
139D90Very high94.3Very high83 Ų8348.8 Ų48.844%0.44425%0.245SC..SBendtrans-100.3-21.8169.8-71.4-45.1000113.1Q112 A177 R178 F179Q112-D139 PolarHBondContact NE2-OD1 3.5Å; Q112-D139 PolarHBondContact NE2-OD2 3.04Å; D139-A177 WeakPolarHBondContact OD1-CA 3.42Å; D139-R178 PolarHBondContact OD1-N 2.77Å; D139-F179 WeakPolarHBondContact O-CE2 3.31Å
140D85.5Confident93.9Very high66 Ų6655.1 Ų55.135%0.35328%0.275SS..SBendtrans-118.7-2.3-17471.1-3.6000114.2S138 M142 H143S138-D140 PolarHBondContact OG-N 3.39Å; S138-D140 PolarHBondContact OG-OD1 3.34Å; S138-D140 VanDerWaalsContact OG-OD1 3.07Å; D140-M142 HydrophobicContact CB-CE 4.12Å; D140-M142 PolarHBondContact O-N 3.07Å; D140-M142 VanDerWaalsContact O-N 3.15Å; D140-M142 PolarHBondContact OD1-N 3.49Å; D140-M142 WeakPolarHBondContact OD2-CE 3.31Å; D140-H143 PolarHBondContact OD1-N 3.32Å; D140-H143 IonicContact OD1-ND1 3.58Å; D140-H143 IonicContact OD2-CE1 2.8Å; D140-H143 IonicContact OD2-CG 2.7Å; D140-H143 IonicContact OD2-ND1 2.84Å; D140-H143 PolarHBondContact OD2-ND1 3.05Å
141A87Confident93.5Very high36 Ų3663 Ų6330%0.29831%0.306SS..SBendtrans607.4-172.400000115.7S138 W144 F179S138-A141 WeakPolarHBondContact OG-CA 3.28Å; S138-A141 PolarHBondContact OG-N 3.03Å; A141-W144 VanDerWaalsContact C-NE1 3.33Å; A141-W144 HydrophobicContact CB-CZ2 4.07Å; A141-W144 PolarHBondContact O-NE1 3.46Å; A141-F179 HydrophobicContact CB-CD1 4.08Å; A141-F179 HydrophobicContact CB-CD2 3.74Å; A141-F179 HydrophobicContact CB-CE1 4.04Å; A141-F179 HydrophobicContact CB-CE2 3.69Å; A141-F179 HydrophobicContact CB-CG 3.93Å; A141-F179 HydrophobicContact CB-CZ 3.85Å
142M87.6Confident93Very high139 Ų13964.5 Ų64.569%0.68532%0.324SS*.SBendtrans-104.8-49.8175.8-60.2-177.4-65.200111.2D140D140-M142 HydrophobicContact CB-CE 4.12Å; D140-M142 PolarHBondContact O-N 3.07Å; D140-M142 VanDerWaalsContact O-N 3.15Å; D140-M142 PolarHBondContact OD1-N 3.49Å; D140-M142 WeakPolarHBondContact OD2-CE 3.31Å
143H91.1Very high92.7Very high138 Ų13868.3 Ų68.364%0.63934%0.343SS*.SBendtrans-97.1112.9-179.8-58.394.5000109.4S138 D140S138-H143 WeakPolarHBondContact CB-O 3.42Å; S138-H143 PolarHBondContact OG-O 3.45Å; D140-H143 PolarHBondContact OD1-N 3.32Å; D140-H143 IonicContact OD1-ND1 3.58Å; D140-H143 IonicContact OD2-CE1 2.8Å; D140-H143 IonicContact OD2-CG 2.7Å; D140-H143 IonicContact OD2-ND1 2.84Å; D140-H143 PolarHBondContact OD2-ND1 3.05Å
144W93.8Very high92.5Very high63 Ų6373 Ų7324%0.23937%0.365CS..  trans-109.8133.1-176.3-67.184.5000111.1Q106 Y137 A141 F179 K181Q106-W144 HydrophobicContact CG-CH2 4.17Å; Q106-W144 VanDerWaalsContact OE1-CZ2 3.23Å; Y137-W144 WeakPolarHBondContact O-CA 2.91Å; A141-W144 VanDerWaalsContact C-NE1 3.33Å; A141-W144 HydrophobicContact CB-CZ2 4.07Å; A141-W144 PolarHBondContact O-NE1 3.46Å; W144-F179 HydrophobicContact CH2-CB 3.59Å; W144-F179 HydrophobicContact CZ2-CB 4.29Å; W144-F179 HydrophobicContact CZ3-CB 4.19Å; W144-K181 HydrophobicContact CD2-CD 4.26Å; W144-K181 VanDerWaalsContact CE2-NZ 3.34Å; W144-K181 HydrophobicContact CE3-CB 4.46Å; W144-K181 HydrophobicContact CE3-CD 3.98Å; W144-K181 HydrophobicContact CE3-CG 4.38Å; W144-K181 HydrophobicContact CH2-CB 4.46Å; W144-K181 HydrophobicContact CH2-CD 3.66Å; W144-K181 HydrophobicContact CH2-CG 3.72Å; W144-K181 HydrophobicContact CZ2-CD 3.97Å; W144-K181 VanDerWaalsContact CZ2-CE 3.49Å; W144-K181 HydrophobicContact CZ2-CG 4.49Å; W144-K181 VanDerWaalsContact CZ2-NZ 3.26Å; W144-K181 HydrophobicContact CZ3-CB 3.92Å; W144-K181 HydrophobicContact CZ3-CD 3.67Å; W144-K181 HydrophobicContact CZ3-CG 3.66Å
145K96.3Very high92.4Very high138 Ų13873.5 Ų73.560%0.637%0.366SS*.EExtended strand (participates in β ladder)trans-109.6144.4170.2-66.2179.1179.5179.50109S136 Y137S136-K145 CarbonylContact C-O 3.33Å; S136-K145 WeakPolarHBondContact CA-O 3.45Å; S136-K145 VanDerWaalsContact CB-O 3.24Å; S136-K145 WeakPolarHBondContact CB-O 3.32Å; Y137-K145 HydrophobicContact CD1-CB 4.37Å; Y137-K145 WeakPolarHBondContact CD1-O 3.45Å; Y137-K145 HydrophobicContact CE1-CB 3.83Å; Y137-K145 HydrophobicContact CE2-CB 3.98Å; Y137-K145 HydrophobicContact CE2-CD 3.98Å; Y137-K145 PolarHBondContact N-O 3.31Å; Y137-K145 PolarHBondContact O-N 3.11Å
146F96.6Very high92.3Very high65 Ų6577.3 Ų77.329%0.28539%0.386SS..EExtended strand (participates in β ladder)trans-86.7152.3169.1-76.7-96.9000110.4M134 V135 Q154 H183M134-F146 HydrophobicContact CB-CD1 4.45Å; M134-F146 HydrophobicContact CB-CE1 4.44Å; V135-F146 WeakPolarHBondContact O-CA 3.5Å; F146-Q154 HydrophobicContact CB-CB 4.48Å; F146-Q154 HydrophobicContact CB-CG 3.91Å; F146-Q154 HydrophobicContact CD1-CG 4.26Å; F146-Q154 HydrophobicContact CG-CG 3.97Å; F146-H183 AromaticContact CE1-CD2 3.89Å; F146-H183 AromaticContact CE1-NE2 3.87Å; F146-H183 AromaticContact CZ-NE2 3.98Å
147V96.1Very high92.3Very high11 Ų1177.5 Ų77.57%0.06739%0.387CS..PPolyproline II helixtrans-71.4130.1163.8-175.60000107.3V135 Y137 K155 F157 F171 I175V135-V147 HydrophobicContact CB-CB 4.34Å; V135-V147 HydrophobicContact CB-CG2 3.75Å; V135-V147 HydrophobicContact CG1-CG2 3.76Å; V135-V147 PolarHBondContact O-N 3.14Å; Y137-V147 HydrophobicContact CD1-CG2 4Å; Y137-V147 HydrophobicContact CE1-CG2 4.19Å; V147-K155 WeakPolarHBondContact O-CB 3.18Å; V147-K155 PolarHBondContact O-N 3.27Å; V147-F157 HydrophobicContact CB-CE2 4.31Å; V147-F157 HydrophobicContact CB-CZ 4.37Å; V147-F157 HydrophobicContact CG1-CE2 4.37Å; V147-F157 HydrophobicContact CG1-CZ 3.95Å; V147-F171 HydrophobicContact CG1-CD1 4.27Å; V147-F171 HydrophobicContact CG2-CE1 4.46Å; V147-F171 HydrophobicContact CG2-CZ 4.47Å; V147-I175 HydrophobicContact CG2-CD1 4.06Å; V147-I175 HydrophobicContact CG2-CG2 4.21Å
148T94.1Very high92.3Very high69 Ų6980.6 Ų80.642%0.42340%0.403SS..BIsolated β-bridgetrans-103.6160.9-176.348.90000112.8N153T148-N153 CarbonylContact C-O 3.59Å; T148-N153 WeakPolarHBondContact CA-O 3.27Å; T148-N153 WeakPolarHBondContact CB-O 3.22Å
149D90.1Very high92.4Very high47 Ų4780.5 Ų80.525%0.25140%0.402SS..  trans-85.1179.3164.870.82.9000111.6Y151 A152 N153D149-Y151 PolarHBondContact O-N 2.91Å; D149-Y151 VanDerWaalsContact OD1-C 3.24Å; D149-Y151 VanDerWaalsContact OD1-CA 3.29Å; D149-Y151 WeakPolarHBondContact OD1-CA 3.41Å; D149-Y151 WeakPolarHBondContact OD1-CB 3.13Å; D149-Y151 PolarHBondContact OD1-N 2.81Å; D149-A152 PolarHBondContact O-N 2.95Å; D149-A152 PolarHBondContact OD1-N 3.36Å; D149-A152 VanDerWaalsContact OD1-N 3.09Å; D149-N153 PolarHBondContact N-O 2.86Å; D149-N153 PolarHBondContact OD1-N 3.3Å
150Q88.5Confident92.8Very high160 Ų16076.7 Ų76.775%0.74838%0.382SS*.THydrogen-bonded Turntrans-61.4-4.6174.970.1-1721200114.9
151Y89.5Confident93.4Very high165 Ų16577.9 Ų77.965%0.64740%0.395SS*.THydrogen-bonded Turntrans-113.311.7177.7-53.8-64.9000112.2D149 N153D149-Y151 PolarHBondContact O-N 2.91Å; D149-Y151 VanDerWaalsContact OD1-C 3.24Å; D149-Y151 VanDerWaalsContact OD1-CA 3.29Å; D149-Y151 WeakPolarHBondContact OD1-CA 3.41Å; D149-Y151 WeakPolarHBondContact OD1-CB 3.13Å; D149-Y151 PolarHBondContact OD1-N 2.81Å; Y151-N153 WeakPolarHBondContact CB-ND2 3.34Å; Y151-N153 PolarHBondContact O-N 3.39Å; Y151-N153 PolarHBondContact O-ND2 2.95Å
152A87.1Confident93.8Very high79 Ų7978.6 Ų78.665%0.65339%0.394SS*.SBendtrans62.215-175.800000115.7D149D149-A152 PolarHBondContact O-N 2.95Å; D149-A152 PolarHBondContact OD1-N 3.36Å; D149-A152 VanDerWaalsContact OD1-N 3.09Å
153N92.1Very high94.1Very high95 Ų9572.3 Ų72.351%0.50836%0.364SS..SBendtrans-83.8160.6171.9-59.7-70.3000110.7T148 D149 Y151 K155T148-N153 CarbonylContact C-O 3.59Å; T148-N153 WeakPolarHBondContact CA-O 3.27Å; T148-N153 WeakPolarHBondContact CB-O 3.22Å; D149-N153 PolarHBondContact N-O 2.86Å; D149-N153 PolarHBondContact OD1-N 3.3Å; Y151-N153 WeakPolarHBondContact CB-ND2 3.34Å; Y151-N153 PolarHBondContact O-N 3.39Å; Y151-N153 PolarHBondContact O-ND2 2.95Å; N153-K155 PolarHBondContact O-N 2.82Å
154Q93.6Very high94.2Very high98 Ų9872.7 Ų72.746%0.45836%0.361SS..BIsolated β-bridgetrans-63.7118.1176.2-63.8-179.3-15.500110.5M134 F146 I156M134-Q154 HydrophobicContact SD-CB 4.48Å; F146-Q154 HydrophobicContact CB-CB 4.48Å; F146-Q154 HydrophobicContact CB-CG 3.91Å; F146-Q154 HydrophobicContact CD1-CG 4.26Å; F146-Q154 HydrophobicContact CG-CG 3.97Å; Q154-I156 PolarHBondContact O-N 3.39Å
155K95Very high94.2Very high37 Ų3772.1 Ų72.116%0.16137%0.366CS..PPolyproline II helixtrans-71.6118-176.2-169.5167179.4179.70110.6V147 N153 F157 D172V147-K155 WeakPolarHBondContact O-CB 3.18Å; V147-K155 PolarHBondContact O-N 3.27Å; N153-K155 PolarHBondContact O-N 2.82Å; K155-F157 HydrophobicContact CB-CE2 3.96Å; K155-F157 HydrophobicContact CB-CZ 4.16Å; K155-F157 HydrophobicContact CD-CE1 3.81Å; K155-F157 HydrophobicContact CD-CE2 4.24Å; K155-F157 HydrophobicContact CD-CZ 3.61Å; K155-F157 HydrophobicContact CG-CD2 4.39Å; K155-F157 HydrophobicContact CG-CE1 4.18Å; K155-F157 HydrophobicContact CG-CE2 3.94Å; K155-F157 HydrophobicContact CG-CZ 3.83Å; K155-F157 WeakPolarHBondContact O-CD2 3.37Å; K155-D172 IonicContact NZ-OD1 3.19Å; K155-D172 PolarHBondContact NZ-OD1 3.34Å; K155-D172 IonicContact NZ-OD2 2.72Å; K155-D172 PolarHBondContact NZ-OD2 2.96Å
156I96.2Very high94.2Very high82 Ų8267.2 Ų67.242%0.42135%0.348SS..EExtended strand (participates in β ladder)trans-87.6118.9169-59174000107.6M134 Q154 Y185M134-I156 HydrophobicContact CE-CD1 3.85Å; M134-I156 HydrophobicContact CE-CG1 3.56Å; M134-I156 HydrophobicContact CG-CG1 4.13Å; Q154-I156 PolarHBondContact O-N 3.39Å; I156-Y185 HydrophobicContact CD1-CD1 4.16Å; I156-Y185 HydrophobicContact CD1-CE1 3.77Å; I156-Y185 HydrophobicContact CG2-CD1 4.21Å
157F97.1Very high94.3Very high6 Ų666.5 Ų66.53%0.02635%0.345CS..EExtended strand (participates in β ladder)trans-91.9140.6176.1-64.9-89.5000110.4S132 F133 V135 V147 K155 N169 F171S132-F157 CarbonylContact C-O 3.58Å; S132-F157 WeakPolarHBondContact CA-O 3.38Å; S132-F157 VanDerWaalsContact CB-O 3.3Å; S132-F157 WeakPolarHBondContact CB-O 3.45Å; F133-F157 HydrophobicContact CD1-CB 4.14Å; F133-F157 HydrophobicContact CD2-CB 3.95Å; F133-F157 HydrophobicContact CD2-CD2 4.23Å; F133-F157 HydrophobicContact CD2-CG 4.38Å; F133-F157 HydrophobicContact CE1-CB 3.78Å; F133-F157 HydrophobicContact CE2-CB 3.59Å; F133-F157 AromaticContact CE2-CD2 3.97Å; F133-F157 HydrophobicContact CE2-CD2 3.97Å; F133-F157 AromaticContact CE2-CG 3.86Å; F133-F157 HydrophobicContact CE2-CG 3.86Å; F133-F157 HydrophobicContact CG-CB 4.22Å; F133-F157 HydrophobicContact CZ-CB 3.5Å; F133-F157 HydrophobicContact CZ-CG 4.1Å; F133-F157 PolarHBondContact N-O 3.34Å; F133-F157 PolarHBondContact O-N 3.11Å; V135-F157 HydrophobicContact CB-CE2 4.12Å; V135-F157 HydrophobicContact CG2-CD2 3.91Å; V135-F157 HydrophobicContact CG2-CE2 3.75Å; V147-F157 HydrophobicContact CB-CE2 4.31Å; V147-F157 HydrophobicContact CB-CZ 4.37Å; V147-F157 HydrophobicContact CG1-CE2 4.37Å; V147-F157 HydrophobicContact CG1-CZ 3.95Å; K155-F157 HydrophobicContact CB-CE2 3.96Å; K155-F157 HydrophobicContact CB-CZ 4.16Å; K155-F157 HydrophobicContact CD-CE1 3.81Å; K155-F157 HydrophobicContact CD-CE2 4.24Å; K155-F157 HydrophobicContact CD-CZ 3.61Å; K155-F157 HydrophobicContact CG-CD2 4.39Å; K155-F157 HydrophobicContact CG-CE1 4.18Å; K155-F157 HydrophobicContact CG-CE2 3.94Å; K155-F157 HydrophobicContact CG-CZ 3.83Å; K155-F157 WeakPolarHBondContact O-CD2 3.37Å; F157-N169 HydrophobicContact CD1-CB 3.84Å; F157-F171 AromaticContact CE1-CD1 3.74Å; F157-F171 HydrophobicContact CE1-CD1 3.74Å; F157-F171 AromaticContact CE1-CE1 3.94Å; F157-F171 HydrophobicContact CE1-CE1 3.94Å; F157-F171 HydrophobicContact CE2-CE1 4.25Å; F157-F171 AromaticContact CZ-CD1 3.52Å; F157-F171 HydrophobicContact CZ-CD1 3.52Å; F157-F171 AromaticContact CZ-CE1 3.58Å; F157-F171 HydrophobicContact CZ-CE1 3.58Å
158E97.1Very high94.3Very high112 Ų11270.4 Ų70.452%0.52336%0.362SS..EExtended strand (participates in β ladder)trans-73.7127.4173-164.6-156.7137.200109.2K167 N169E158-K167 WeakPolarHBondContact O-CE 3.33Å; E158-K167 WeakPolarHBondContact O-CG 3.43Å; E158-K167 IonicContact OE1-NZ 2.73Å; E158-K167 PolarHBondContact OE1-NZ 3.1Å; E158-K167 IonicContact OE2-NZ 3.61Å; E158-K167 PolarHBondContact OE2-NZ 2.94Å; E158-N169 PolarHBondContact O-ND2 2.87Å; E158-N169 PolarHBondContact O-OD1 2.83Å
159G96.7Very high94.4Very high2 Ų268.1 Ų68.12%0.02135%0.347CS..  trans-89-147.9-178.200000113.1T131 K167T131-G159 WeakPolarHBondContact O-CA 3.12Å; T131-G159 PolarHBondContact O-N 3.1Å; G159-K167 VanDerWaalsContact O-CD 3.31Å; G159-K167 WeakPolarHBondContact O-CD 3.29Å; G159-K167 WeakPolarHBondContact O-CG 3.35Å
160N97.9Very high94.6Very high3 Ų372.1 Ų72.12%0.01636%0.359CS..  trans-85.7152-179.9-65.292.2000112T120 Q121 W129 V130 T131 D162 S165 K167T120-N160 WeakPolarHBondContact CB-OD1 3.01Å; T120-N160 PolarHBondContact O-ND2 2.77Å; T120-N160 PolarHBondContact O-OD1 2.89Å; T120-N160 PolarHBondContact OG1-OD1 1.89Å; Q121-N160 WeakPolarHBondContact CA-ND2 3.36Å; Q121-N160 PolarHBondContact N-OD1 3.03Å; W129-N160 HydrophobicContact CB-CB 4.21Å; W129-N160 HydrophobicContact CG-CB 4.34Å; W129-N160 PolarHBondContact NE1-O 3.17Å; V130-N160 PolarHBondContact O-N 3.24Å; T131-N160 WeakPolarHBondContact CG2-O 3.47Å; N160-D162 WeakPolarHBondContact CB-O 3.49Å; N160-S165 PolarHBondContact ND2-O 3.22Å; N160-K167 PolarHBondContact ND2-N 2.88Å
161S97Very high94.8Very high90 Ų9065.2 Ų65.263%0.62933%0.327SS*.SBendtrans-97.2-12.3171.2-56.40000113.1W129W129-S161 WeakPolarHBondContact CZ2-O 3.39Å
162D95.8Very high94.8Very high52 Ų5262.8 Ų62.828%0.27833%0.325SS..SBendtrans-154.7179.1-179.569.984.9000111.8N160 Y164 S165N160-D162 WeakPolarHBondContact CB-O 3.49Å; D162-Y164 WeakPolarHBondContact OD1-CA 3.19Å; D162-Y164 PolarHBondContact OD1-N 3.39Å; D162-S165 VanDerWaalsContact CG-OG 3.3Å; D162-S165 PolarHBondContact OD1-N 2.85Å; D162-S165 PolarHBondContact OD1-OG 2.89Å; D162-S165 WeakPolarHBondContact OD2-CB 3.5Å; D162-S165 PolarHBondContact OD2-OG 2.86Å
163S94.3Very high94.8Very high7 Ų766.6 Ų66.65%0.04933%0.329CS..SBendtrans-76.6-14.8-175.721.70000115.9G122 R123 R194G122-S163 CarbonylContact C-O 3.6Å; G122-S163 VanDerWaalsContact C-O 3.31Å; R123-S163 WeakPolarHBondContact O-CB 3.26Å; S163-R194 PolarHBondContact O-NH2 3.4Å
164Y92.7Very high94.8Very high146 Ų14663.9 Ų63.957%0.57332%0.317SS*.SBendtrans-124.2-35.4-164.8-55.1-79.9000114.6Q121 G124 D162Q121-Y164 PolarHBondContact NE2-O 2.83Å; G124-Y164 WeakPolarHBondContact O-CE1 3.25Å; G124-Y164 PolarHBondContact O-OH 2.77Å; G124-Y164 VanDerWaalsContact O-OH 3.05Å; D162-Y164 WeakPolarHBondContact OD1-CA 3.19Å; D162-Y164 PolarHBondContact OD1-N 3.39Å
165S95.2Very high94.8Very high51 Ų5159.8 Ų59.836%0.35730%0.298SS..SBendtrans-66.8147.6-179.766.50000112.1Q121 N160 D162Q121-S165 WeakPolarHBondContact CG-O 3.5Å; N160-S165 PolarHBondContact ND2-O 3.22Å; D162-S165 VanDerWaalsContact CG-OG 3.3Å; D162-S165 PolarHBondContact OD1-N 2.85Å; D162-S165 PolarHBondContact OD1-OG 2.89Å; D162-S165 WeakPolarHBondContact OD2-CB 3.5Å; D162-S165 PolarHBondContact OD2-OG 2.86Å
166V96.7Very high94.8Very high34 Ų3462.8 Ų62.821%0.20631%0.309CS..  trans-93.9113.9175.5-176.40000109.6L86 F87 M119 T120 Q121 H168L86-V166 HydrophobicContact CD1-CG1 4.46Å; L86-V166 HydrophobicContact CD2-CG1 3.94Å; L86-V166 HydrophobicContact CD2-CG2 4.2Å; L86-V166 HydrophobicContact CG-CG2 4.47Å; F87-V166 HydrophobicContact CE1-CG2 3.68Å; F87-V166 HydrophobicContact CE2-CG2 4.41Å; F87-V166 HydrophobicContact CZ-CG2 3.58Å; M119-V166 HydrophobicContact CB-CG1 3.92Å; M119-V166 HydrophobicContact CG-CG1 4.31Å; T120-V166 WeakPolarHBondContact O-CA 3.46Å; Q121-V166 HydrophobicContact CG-CG2 3.87Å; V166-H168 VanDerWaalsContact CG1-CE1 3.43Å; V166-H168 WeakPolarHBondContact CG1-CE1 3.32Å; V166-H168 PolarHBondContact O-ND1 3.26Å
167K97.3Very high94.6Very high51 Ų5158.9 Ų58.922%0.22229%0.289CS..EExtended strand (participates in β ladder)trans-83.1130166.4-173.677.9173.1-173.70108.5M119 T120 E158 G159 N160 N169M119-K167 CarbonylContact C-O 3.51Å; M119-K167 WeakPolarHBondContact CA-O 3.21Å; T120-K167 PolarHBondContact N-O 2.84Å; T120-K167 PolarHBondContact O-N 2.87Å; E158-K167 WeakPolarHBondContact O-CE 3.33Å; E158-K167 WeakPolarHBondContact O-CG 3.43Å; E158-K167 IonicContact OE1-NZ 2.73Å; E158-K167 PolarHBondContact OE1-NZ 3.1Å; E158-K167 IonicContact OE2-NZ 3.61Å; E158-K167 PolarHBondContact OE2-NZ 2.94Å; G159-K167 VanDerWaalsContact O-CD 3.31Å; G159-K167 WeakPolarHBondContact O-CD 3.29Å; G159-K167 WeakPolarHBondContact O-CG 3.35Å; N160-K167 PolarHBondContact ND2-N 2.88Å; K167-N169 WeakPolarHBondContact CG-ND2 3.48Å
168H96.5Very high94.5Very high92 Ų9260.5 Ų60.543%0.42629%0.294SS..EExtended strand (participates in β ladder)trans-105.1129175.3-62.768.4000108.4V166 Y170V166-H168 VanDerWaalsContact CG1-CE1 3.43Å; V166-H168 WeakPolarHBondContact CG1-CE1 3.32Å; V166-H168 PolarHBondContact O-ND1 3.26Å; H168-Y170 HydrophobicContact CB-CE2 4.24Å
169N96.1Very high94.4Very high21 Ų2156.2 Ų56.211%0.11227%0.274CS..EExtended strand (participates in β ladder)trans-129.4101.3177.3-79.9-76.2000109G117 I118 F133 F157 E158 K167G117-N169 CarbonylContact C-O 3.6Å; G117-N169 WeakPolarHBondContact CA-O 3.35Å; I118-N169 PolarHBondContact N-O 3.27Å; I118-N169 PolarHBondContact O-N 2.9Å; F133-N169 HydrophobicContact CZ-CB 4.16Å; F157-N169 HydrophobicContact CD1-CB 3.84Å; E158-N169 PolarHBondContact O-ND2 2.87Å; E158-N169 PolarHBondContact O-OD1 2.83Å; K167-N169 WeakPolarHBondContact CG-ND2 3.48Å
170Y94Very high94.5Very high131 Ų13156.1 Ų56.151%0.51427%0.273SS..EExtended strand (participates in β ladder)trans-83154.7171.3-60.2-75.1000110.6T116 H168T116-Y170 CarbonylContact O-C 3.57Å; T116-Y170 WeakPolarHBondContact O-CA 3.23Å; H168-Y170 HydrophobicContact CB-CE2 4.24Å
171F93.1Very high94.5Very high15 Ų1557.2 Ų57.27%0.06628%0.278CS..EExtended strand (participates in β ladder)trans-92.4144.5173.4-53.6-35.5000110V115 T116 I118 V135 V147 F157 E173 I175V115-F171 HydrophobicContact CB-CE2 4.35Å; V115-F171 HydrophobicContact CG1-CE2 3.99Å; V115-F171 WeakPolarHBondContact O-CD2 3.23Å; T116-F171 PolarHBondContact O-N 2.81Å; I118-F171 HydrophobicContact CD1-CE1 4.49Å; I118-F171 HydrophobicContact CD1-CZ 3.97Å; I118-F171 HydrophobicContact CG1-CE1 4.17Å; I118-F171 HydrophobicContact CG1-CZ 3.68Å; V135-F171 HydrophobicContact CG1-CZ 4.08Å; V135-F171 HydrophobicContact CG2-CE1 4.19Å; V135-F171 HydrophobicContact CG2-CZ 4.34Å; V147-F171 HydrophobicContact CG1-CD1 4.27Å; V147-F171 HydrophobicContact CG2-CE1 4.46Å; V147-F171 HydrophobicContact CG2-CZ 4.47Å; F157-F171 AromaticContact CE1-CD1 3.74Å; F157-F171 HydrophobicContact CE1-CD1 3.74Å; F157-F171 AromaticContact CE1-CE1 3.94Å; F157-F171 HydrophobicContact CE1-CE1 3.94Å; F157-F171 HydrophobicContact CE2-CE1 4.25Å; F157-F171 AromaticContact CZ-CD1 3.52Å; F157-F171 HydrophobicContact CZ-CD1 3.52Å; F157-F171 AromaticContact CZ-CE1 3.58Å; F157-F171 HydrophobicContact CZ-CE1 3.58Å; F171-E173 VanDerWaalsContact C-N 3.25Å; F171-E173 VanDerWaalsContact CB-O 3.31Å; F171-E173 WeakPolarHBondContact CB-O 3.46Å; F171-E173 PolarHBondContact O-N 3.41Å; F171-I175 HydrophobicContact CD2-CD1 4.12Å; F171-I175 HydrophobicContact CD2-CG1 3.95Å; F171-I175 HydrophobicContact CD2-CG2 4.42Å; F171-I175 HydrophobicContact CE2-CD1 3.51Å; F171-I175 HydrophobicContact CE2-CG1 3.75Å; F171-I175 HydrophobicContact CZ-CD1 4.18Å
172D88.6Confident94.5Very high115 Ų11552.9 Ų52.962%0.61525%0.248SC*.EExtended strand (participates in β ladder)trans-71.7-29179.8-38-42.9000110.5K155K155-D172 IonicContact NZ-OD1 3.19Å; K155-D172 PolarHBondContact NZ-OD1 3.34Å; K155-D172 IonicContact NZ-OD2 2.72Å; K155-D172 PolarHBondContact NZ-OD2 2.96Å
173E88.5Confident94.6Very high158 Ų15851.9 Ų51.974%0.73824%0.241SC*.EExtended strand (participates in β ladder)trans-124.4129.3168.2-66.1-173.9174.500110.1F171 I175F171-E173 VanDerWaalsContact C-N 3.25Å; F171-E173 VanDerWaalsContact CB-O 3.31Å; F171-E173 WeakPolarHBondContact CB-O 3.46Å; F171-E173 PolarHBondContact O-N 3.41Å; E173-I175 PolarHBondContact O-N 3.27Å
174P91.6Very high94.7Very high39 Ų3951.6 Ų51.625%0.25324%0.239SC..EExtended strand (participates in β ladder)trans-63.4127.6174.5-26.536.5000113.4L43 L114 T116L43-P174 HydrophobicContact CD2-CG 4.35Å; L114-P174 HydrophobicContact CD1-CB 3.83Å; L114-P174 HydrophobicContact CD2-CB 3.73Å; L114-P174 HydrophobicContact CG-CB 3.68Å; T116-P174 HydrophobicContact CG2-CB 4.01Å; T116-P174 HydrophobicContact CG2-CG 4.08Å
175I94.1Very high94.9Very high12 Ų1249.7 Ų49.76%0.06223%0.232CC..EExtended strand (participates in β ladder)trans-91.4136.5-17862.4177.1000112L114 V115 Y137 V147 F171 E173L114-I175 WeakPolarHBondContact CA-O 3.37Å; V115-I175 HydrophobicContact CB-CD1 4.4Å; V115-I175 HydrophobicContact CB-CG1 3.84Å; V115-I175 HydrophobicContact CG2-CG1 4.47Å; V115-I175 PolarHBondContact N-O 3.46Å; V115-I175 PolarHBondContact O-N 2.94Å; Y137-I175 HydrophobicContact CD1-CB 4.35Å; Y137-I175 HydrophobicContact CD1-CD1 3.82Å; Y137-I175 HydrophobicContact CD1-CG2 4.2Å; Y137-I175 HydrophobicContact CD2-CB 4.47Å; Y137-I175 HydrophobicContact CE1-CB 4.38Å; Y137-I175 HydrophobicContact CE1-CG2 3.91Å; Y137-I175 HydrophobicContact CE2-CB 4.49Å; Y137-I175 HydrophobicContact CG-CB 4.42Å; Y137-I175 HydrophobicContact CG-CD1 3.89Å; V147-I175 HydrophobicContact CG2-CD1 4.06Å; V147-I175 HydrophobicContact CG2-CG2 4.21Å; F171-I175 HydrophobicContact CD2-CD1 4.12Å; F171-I175 HydrophobicContact CD2-CG1 3.95Å; F171-I175 HydrophobicContact CD2-CG2 4.42Å; F171-I175 HydrophobicContact CE2-CD1 3.51Å; F171-I175 HydrophobicContact CE2-CG1 3.75Å; F171-I175 HydrophobicContact CZ-CD1 4.18Å; E173-I175 PolarHBondContact O-N 3.27Å
176R93.6Very high95Very high99 Ų9950.3 Ų50.337%0.37423%0.233SC..EExtended strand (participates in β ladder)trans-90.4122.3168.2-66.8-178.2-171.8-96.60.4109.3L43 E46 Q112 A113 L114L43-R176 VanDerWaalsContact CD1-NH2 3.25Å; E46-R176 IonicContact OE2-CZ 2.65Å; E46-R176 IonicContact OE2-NH1 2.76Å; E46-R176 PolarHBondContact OE2-NH1 3.1Å; E46-R176 IonicContact OE2-NH2 3.66Å; E46-R176 PolarHBondContact OE2-NH2 2.85Å; Q112-R176 HydrophobicContact CG-CB 4.48Å; A113-R176 WeakPolarHBondContact O-CA 3.38Å; L114-R176 HydrophobicContact CD1-CG 3.41Å; L114-R176 VanDerWaalsContact CD1-CG 3.41Å
177A93.6Very high95Very high0 Ų051.8 Ų51.80%024%0.235CC..EExtended strand (participates in β ladder)trans-157.9148.1-174.900000112.5Q112 A113 Y137 D139 V180Q112-A177 WeakPolarHBondContact CA-O 2.93Å; A113-A177 PolarHBondContact N-O 3.44Å; A113-A177 PolarHBondContact O-N 3.48Å; Y137-A177 HydrophobicContact CD2-CB 4.15Å; Y137-A177 HydrophobicContact CG-CB 4.36Å; D139-A177 WeakPolarHBondContact OD1-CA 3.42Å; A177-V180 HydrophobicContact CB-CG2 4.23Å
178R93.8Very high95Very high40 Ų4053 Ų5315%0.15124%0.242CC..EExtended strand (participates in β ladder)trans-91.8-41.2159.8175.6177.1165.6172.2-3.1111.8D108 L109 G110 S138 D139D108-R178 VanDerWaalsContact OD1-CG 3.31Å; D108-R178 WeakPolarHBondContact OD1-CG 3.17Å; D108-R178 IonicContact OD1-CZ 3.78Å; D108-R178 IonicContact OD1-NE 2.67Å; D108-R178 PolarHBondContact OD1-NE 2.84Å; D108-R178 IonicContact OD1-NH2 3.02Å; D108-R178 PolarHBondContact OD1-NH2 3.29Å; D108-R178 IonicContact OD2-CZ 3.55Å; D108-R178 IonicContact OD2-NE 2.76Å; D108-R178 IonicContact OD2-NH2 2.67Å; D108-R178 PolarHBondContact OD2-NH2 3.31Å; L109-R178 VanDerWaalsContact CB-O 3.27Å; L109-R178 WeakPolarHBondContact CB-O 3.26Å; L109-R178 WeakPolarHBondContact CG-O 3.35Å; L109-R178 PolarHBondContact N-O 2.8Å; G110-R178 WeakPolarHBondContact O-CD 3.4Å; G110-R178 VanDerWaalsContact O-CZ 3.28Å; G110-R178 PolarHBondContact O-NE 2.86Å; G110-R178 VanDerWaalsContact O-NE 3.14Å; S138-R178 PolarHBondContact O-N 2.92Å; S138-R178 VanDerWaalsContact O-N 3.08Å; D139-R178 PolarHBondContact OD1-N 2.77Å
179F95.8Very high94.9Very high23 Ų2353 Ų5310%0.10125%0.245CC..EExtended strand (participates in β ladder)trans-113.7133-176.3-54.4-89.4000110.3I107 D108 Y137 S138 D139 A141 W144I107-F179 WeakPolarHBondContact O-CA 3.2Å; D108-F179 HydrophobicContact CB-CD1 3.69Å; D108-F179 HydrophobicContact CB-CE1 3.68Å; D108-F179 WeakPolarHBondContact OD1-CE1 3.16Å; Y137-F179 CarbonylContact C-O 3.51Å; Y137-F179 VanDerWaalsContact CA-O 3.28Å; Y137-F179 WeakPolarHBondContact CA-O 3.4Å; S138-F179 PolarHBondContact N-O 3.39Å; S138-F179 PolarHBondContact O-N 3.23Å; D139-F179 WeakPolarHBondContact O-CE2 3.31Å; A141-F179 HydrophobicContact CB-CD1 4.08Å; A141-F179 HydrophobicContact CB-CD2 3.74Å; A141-F179 HydrophobicContact CB-CE1 4.04Å; A141-F179 HydrophobicContact CB-CE2 3.69Å; A141-F179 HydrophobicContact CB-CG 3.93Å; A141-F179 HydrophobicContact CB-CZ 3.85Å; W144-F179 HydrophobicContact CH2-CB 3.59Å; W144-F179 HydrophobicContact CZ2-CB 4.29Å; W144-F179 HydrophobicContact CZ3-CB 4.19Å
180V97.8Very high94.9Very high0 Ų052.7 Ų52.70%024%0.243CC..EExtended strand (participates in β ladder)trans-123.8133.4176.5-178.40000109.1Q106 I107 L109 V115 I118 V135 A177 I182 L197Q106-V180 CarbonylContact C-O 3.53Å; Q106-V180 VanDerWaalsContact CA-O 3.32Å; Q106-V180 WeakPolarHBondContact CA-O 3.39Å; I107-V180 PolarHBondContact N-O 2.75Å; I107-V180 PolarHBondContact O-N 2.9Å; L109-V180 HydrophobicContact CD1-CG2 4.31Å; V115-V180 HydrophobicContact CG2-CG2 4.3Å; I118-V180 HydrophobicContact CD1-CG1 4.45Å; V135-V180 HydrophobicContact CG1-CG1 3.92Å; A177-V180 HydrophobicContact CB-CG2 4.23Å; V180-I182 HydrophobicContact CG1-CD1 4.46Å; V180-L197 HydrophobicContact CB-CD1 4.05Å; V180-L197 HydrophobicContact CG1-CD1 4.4Å; V180-L197 HydrophobicContact CG1-CD2 4.22Å; V180-L197 HydrophobicContact CG2-CD1 4.16Å
181K97.6Very high95Very high25 Ų2546.4 Ų46.411%0.10922%0.218CC..EExtended strand (participates in β ladder)trans-115.4128.5172.6-87.6174.1-175.3160.80110.4W104 L105 Q106 V135 S136 W144W104-K181 HydrophobicContact CD2-CD 3.96Å; W104-K181 HydrophobicContact CD2-CG 4.26Å; W104-K181 HydrophobicContact CE3-CD 4.1Å; W104-K181 HydrophobicContact CE3-CG 4.02Å; W104-K181 HydrophobicContact CG-CD 4.21Å; L105-K181 CarbonylContact O-C 3.56Å; L105-K181 VanDerWaalsContact O-CA 3.3Å; L105-K181 WeakPolarHBondContact O-CA 3.13Å; Q106-K181 HydrophobicContact CB-CG 3.72Å; Q106-K181 HydrophobicContact CG-CG 4.04Å; V135-K181 WeakPolarHBondContact CA-O 3.45Å; S136-K181 PolarHBondContact N-O 2.75Å; S136-K181 PolarHBondContact O-N 3.12Å; S136-K181 WeakPolarHBondContact OG-CB 3.49Å; W144-K181 HydrophobicContact CD2-CD 4.26Å; W144-K181 VanDerWaalsContact CE2-NZ 3.34Å; W144-K181 HydrophobicContact CE3-CB 4.46Å; W144-K181 HydrophobicContact CE3-CD 3.98Å; W144-K181 HydrophobicContact CE3-CG 4.38Å; W144-K181 HydrophobicContact CH2-CB 4.46Å; W144-K181 HydrophobicContact CH2-CD 3.66Å; W144-K181 HydrophobicContact CH2-CG 3.72Å; W144-K181 HydrophobicContact CZ2-CD 3.97Å; W144-K181 VanDerWaalsContact CZ2-CE 3.49Å; W144-K181 HydrophobicContact CZ2-CG 4.49Å; W144-K181 VanDerWaalsContact CZ2-NZ 3.26Å; W144-K181 HydrophobicContact CZ3-CB 3.92Å; W144-K181 HydrophobicContact CZ3-CD 3.67Å; W144-K181 HydrophobicContact CZ3-CG 3.66Å
182I98Very high95.1Very high0 Ų045.7 Ų45.70%022%0.215CC..EExtended strand (participates in β ladder)trans-99.4110.1168.3-55.985.5000106.5W104 L105 I107 I118 F133 V180 L193W104-I182 CarbonylContact C-O 3.59Å; W104-I182 WeakPolarHBondContact CA-O 2.99Å; L105-I182 PolarHBondContact N-O 3.45Å; L105-I182 PolarHBondContact O-N 2.88Å; I107-I182 HydrophobicContact CD1-CD1 4.18Å; I118-I182 HydrophobicContact CD1-CG1 3.91Å; F133-I182 HydrophobicContact CB-CG2 4Å; F133-I182 HydrophobicContact CD2-CG2 3.72Å; F133-I182 HydrophobicContact CE2-CG2 4.41Å; F133-I182 HydrophobicContact CG-CG2 3.98Å; V180-I182 HydrophobicContact CG1-CD1 4.46Å; I182-L193 HydrophobicContact CG2-CD1 3.96Å
183H97.5Very high95.5Very high31 Ų3140.2 Ų40.214%0.14419%0.186CC..EExtended strand (participates in β ladder)trans-94.1124.5176.4-57.7-101.4000109.1E103 W104 F133 M134 S136 F146E103-H183 CarbonylContact O-C 3.55Å; E103-H183 WeakPolarHBondContact O-CA 3.23Å; W104-H183 AromaticContact CD1-ND1 3.88Å; F133-H183 CarbonylContact C-O 3.26Å; F133-H183 WeakPolarHBondContact CA-O 3.49Å; F133-H183 VanDerWaalsContact CB-O 3.24Å; F133-H183 WeakPolarHBondContact CB-O 3.25Å; M134-H183 HydrophobicContact CB-CB 4.39Å; M134-H183 PolarHBondContact N-O 2.92Å; M134-H183 PolarHBondContact O-N 3.14Å; S136-H183 PolarHBondContact OG-NE2 3.23Å; F146-H183 AromaticContact CE1-CD2 3.89Å; F146-H183 AromaticContact CE1-NE2 3.87Å; F146-H183 AromaticContact CZ-NE2 3.98Å
184T96.8Very high95.9Very high0 Ų033.2 Ų33.20%015%0.152CC..EExtended strand (participates in β ladder)trans-74.9131.3179.966.90000109.8W94 S100 S101 E103 V130 P191 L193W94-T184 HydrophobicContact CH2-CG2 4.32Å; W94-T184 HydrophobicContact CZ3-CG2 4.08Å; S100-T184 PolarHBondContact O-OG1 2.96Å; S101-T184 CarbonylContact C-O 3.48Å; S101-T184 WeakPolarHBondContact CA-O 3.39Å; E103-T184 PolarHBondContact O-N 2.82Å; E103-T184 PolarHBondContact O-OG1 3.03Å; V130-T184 HydrophobicContact CG1-CG2 4.39Å; V130-T184 HydrophobicContact CG2-CG2 3.63Å; T184-P191 HydrophobicContact CG2-CB 4.18Å; T184-L193 HydrophobicContact CG2-CD1 4.21Å
185Y96Very high96.2Very high106 Ų10631.3 Ų31.342%0.41614%0.14SC..EExtended strand (participates in β ladder)trans-108.4-49.6-179.2-170.6-108.6000111.9S132 M134 I156S132-Y185 WeakPolarHBondContact O-CA 3.04Å; S132-Y185 WeakPolarHBondContact O-CB 3.33Å; S132-Y185 PolarHBondContact O-N 2.81Å; S132-Y185 WeakPolarHBondContact OG-CD1 3.45Å; M134-Y185 HydrophobicContact CE-CD2 3.74Å; M134-Y185 HydrophobicContact CE-CE2 3.73Å; M134-Y185 HydrophobicContact CE-CG 4.43Å; M134-Y185 HydrophobicContact SD-CD2 4.44Å; I156-Y185 HydrophobicContact CD1-CD1 4.16Å; I156-Y185 HydrophobicContact CD1-CE1 3.77Å; I156-Y185 HydrophobicContact CG2-CD1 4.21Å
186T97.5Very high96.4Very high64 Ų6430.8 Ų30.839%0.39314%0.137SC..EExtended strand (participates in β ladder)trans-136156.8168.760.70000111.4V130 T131 S132V130-T186 CarbonylContact C-O 3.56Å; V130-T186 WeakPolarHBondContact CG1-O 3.5Å; T131-T186 PolarHBondContact N-O 2.78Å; T131-T186 PolarHBondContact OG1-O 3.13Å; T131-T186 PolarHBondContact OG1-OG1 2.8Å; S132-T186 PolarHBondContact N-O 2.86Å; S132-T186 VanDerWaalsContact N-O 3.13Å; S132-T186 PolarHBondContact N-OG1 2.85Å; S132-T186 PolarHBondContact O-N 3.05Å; S132-T186 VanDerWaalsContact O-N 3.12Å; S132-T186 PolarHBondContact OG-N 3.05Å; S132-T186 PolarHBondContact OG-OG1 2.97Å
187W97.5Very high96.6Very high66 Ų6626 Ų2625%0.2512%0.119CC..EExtended strand (participates in β ladder)trans-149.7156.9-175.154.681.7000112.1K99 S100 W129 V130 T131 P191K99-W187 HydrophobicContact CB-CZ2 3.8Å; K99-W187 WeakPolarHBondContact O-CZ2 3.29Å; S100-W187 VanDerWaalsContact C-CH2 3.47Å; W129-W187 CarbonylContact O-C 3.31Å; W129-W187 VanDerWaalsContact O-CA 3.27Å; W129-W187 WeakPolarHBondContact O-CA 3.11Å; W129-W187 VanDerWaalsContact O-CB 3.31Å; W129-W187 WeakPolarHBondContact O-CB 3.4Å; V130-W187 HydrophobicContact CG2-CB 4.4Å; T131-W187 WeakPolarHBondContact OG1-CA 3.4Å; T131-W187 PolarHBondContact OG1-N 2.86Å; W187-P191 HydrophobicContact CB-CB 4.2Å; W187-P191 HydrophobicContact CD2-CB 3.99Å; W187-P191 HydrophobicContact CD2-CG 4.18Å; W187-P191 HydrophobicContact CE3-CB 4.06Å; W187-P191 HydrophobicContact CE3-CG 4.45Å; W187-P191 HydrophobicContact CG-CB 4.02Å; W187-P191 HydrophobicContact CG-CG 4.37Å
188H97Very high96.6Very high76 Ų7626.4 Ų26.435%0.35212%0.122SC..EExtended strand (participates in β ladder)trans-97.1129.5168-179.6-94.1000110.1S127 W129 T131 H190S127-H188 PolarHBondContact O-ND1 2.91Å; S127-H188 VanDerWaalsContact O-ND1 3.1Å; W129-H188 HydrophobicContact CD2-CB 3.84Å; W129-H188 AromaticContact CE2-CG 3.64Å; W129-H188 AromaticContact CE2-ND1 3.79Å; W129-H188 AromaticContact CE3-ND1 3.95Å; W129-H188 HydrophobicContact CG-CB 4.16Å; W129-H188 HydrophobicContact CH2-CB 4.47Å; W129-H188 AromaticContact CH2-CE1 3.57Å; W129-H188 AromaticContact CH2-CG 3.84Å; W129-H188 AromaticContact CH2-ND1 3.27Å; W129-H188 VanDerWaalsContact CH2-ND1 3.27Å; W129-H188 WeakPolarHBondContact CH2-ND1 3.36Å; W129-H188 HydrophobicContact CZ2-CB 3.74Å; W129-H188 AromaticContact CZ2-CD2 4Å; W129-H188 AromaticContact CZ2-CE1 3.91Å; W129-H188 AromaticContact CZ2-CG 3.43Å; W129-H188 VanDerWaalsContact CZ2-CG 3.43Å; W129-H188 AromaticContact CZ2-ND1 3.38Å; W129-H188 WeakPolarHBondContact CZ2-ND1 3.37Å; W129-H188 AromaticContact CZ3-ND1 3.58Å; W129-H188 PolarHBondContact N-O 3.22Å; W129-H188 PolarHBondContact O-N 2.93Å; T131-H188 HydrophobicContact CG2-CB 4.16Å; H188-H190 PolarHBondContact O-N 2.69Å
189N95.2Very high96.7Very high93 Ų9324.5 Ų24.550%0.49711%0.114SC..SBendtrans56.9-63-171.1-75.1-35.4000115.4K99 S127 E128K99-N189 WeakPolarHBondContact CE-O 3.25Å; K99-N189 PolarHBondContact NZ-O 3.42Å; S127-N189 WeakPolarHBondContact O-CB 3.19Å; S127-N189 PolarHBondContact O-ND2 3.26Å; E128-N189 HydrophobicContact CG-CB 4.32Å
190H94.7Very high96.4Very high13 Ų1324.5 Ų24.56%0.0612%0.117CC..SBendtrans-150.3144.4-176.2-161.183000110.4Y71 A96 K99 E128 H188 S192Y71-H190 AromaticContact CD2-CE1 3.7Å; Y71-H190 AromaticContact CD2-NE2 3.63Å; Y71-H190 AromaticContact CE2-CE1 3.64Å; A96-H190 PolarHBondContact O-NE2 3.08Å; K99-H190 WeakPolarHBondContact CE-ND1 3.5Å; E128-H190 HydrophobicContact CB-CB 4.36Å; E128-H190 HydrophobicContact CG-CB 3.92Å; H188-H190 PolarHBondContact O-N 2.69Å; H190-S192 PolarHBondContact O-N 3.06Å
191P96.4Very high96Very high0 Ų026 Ų260%012%0.124CC..  trans-69.397176.327.7-34.9000111.1C95 A96 F98 V130 T184 W187C95-P191 WeakPolarHBondContact CA-O 3.5Å; A96-P191 HydrophobicContact CB-CB 4.46Å; A96-P191 HydrophobicContact CB-CG 3.98Å; A96-P191 PolarHBondContact N-O 3.4Å; F98-P191 WeakPolarHBondContact O-CG 3.28Å; V130-P191 HydrophobicContact CG2-CB 4.21Å; T184-P191 HydrophobicContact CG2-CB 4.18Å; W187-P191 HydrophobicContact CB-CB 4.2Å; W187-P191 HydrophobicContact CD2-CB 3.99Å; W187-P191 HydrophobicContact CD2-CG 4.18Å; W187-P191 HydrophobicContact CE3-CB 4.06Å; W187-P191 HydrophobicContact CE3-CG 4.45Å; W187-P191 HydrophobicContact CG-CB 4.02Å; W187-P191 HydrophobicContact CG-CG 4.37Å
192S96.4Very high95.2Very high0 Ų027.7 Ų27.70%014%0.139CC..EExtended strand (participates in β ladder)trans-129.7136.1179.3-55.10000110.6W94 C95 E128 W129 V130 H190W94-S192 CarbonylContact O-C 3.5Å; W94-S192 WeakPolarHBondContact O-CA 3.47Å; C95-S192 WeakPolarHBondContact CB-OG 3.5Å; E128-S192 PolarHBondContact OE2-OG 2.87Å; W129-S192 WeakPolarHBondContact CA-O 3.38Å; V130-S192 PolarHBondContact N-O 2.91Å; H190-S192 PolarHBondContact O-N 3.06Å
193L96.5Very high94.8Very high0 Ų028.8 Ų28.80%015%0.147CC..EExtended strand (participates in β ladder)trans-141.9140.8-173.4-84.5172.3000113.9A84 A93 W94 T120 V130 I182 T184 V195A84-L193 WeakPolarHBondContact CA-O 3.08Å; A93-L193 WeakPolarHBondContact CB-O 3.28Å; W94-L193 HydrophobicContact CE3-CB 4.2Å; W94-L193 HydrophobicContact CZ3-CD1 4.36Å; W94-L193 PolarHBondContact N-O 2.94Å; W94-L193 PolarHBondContact O-N 2.95Å; T120-L193 HydrophobicContact CG2-CD2 4.34Å; V130-L193 HydrophobicContact CB-CD1 4.35Å; V130-L193 HydrophobicContact CB-CD2 3.94Å; V130-L193 HydrophobicContact CB-CG 3.99Å; V130-L193 HydrophobicContact CG2-CD1 4.01Å; V130-L193 HydrophobicContact CG2-CD2 4.22Å; V130-L193 HydrophobicContact CG2-CG 3.7Å; I182-L193 HydrophobicContact CG2-CD1 3.96Å; T184-L193 HydrophobicContact CG2-CD1 4.21Å; L193-V195 HydrophobicContact CB-CG1 4.29Å; L193-V195 HydrophobicContact CD1-CG1 4.47Å; L193-V195 HydrophobicContact CD2-CG1 4.28Å
194R97.4Very high94.5Very high10 Ų1029.1 Ų29.14%0.03815%0.147CC..EExtended strand (participates in β ladder)trans-115.8137.4154.1-72.7177.5-68.8170.31.6107.9R85 L92 A93 T120 Q121 G122 S163R85-R194 WeakPolarHBondContact O-CB 3.46Å; R85-R194 VanDerWaalsContact O-CD 3.31Å; R85-R194 WeakPolarHBondContact O-CD 3.25Å; R85-R194 WeakPolarHBondContact O-CG 3.49Å; L92-R194 WeakPolarHBondContact O-CD 3.31Å; A93-R194 HydrophobicContact CB-CG 3.82Å; T120-R194 CarbonylContact C-O 3.55Å; T120-R194 WeakPolarHBondContact CA-O 3.26Å; Q121-R194 HydrophobicContact CB-CB 3.94Å; Q121-R194 PolarHBondContact N-O 2.89Å; Q121-R194 PolarHBondContact O-N 3.09Å; G122-R194 VanDerWaalsContact O-CZ 3.24Å; G122-R194 PolarHBondContact O-NE 2.98Å; G122-R194 PolarHBondContact O-NH2 2.87Å; S163-R194 PolarHBondContact O-NH2 3.4Å
195V97.8Very high94.1Very high0 Ų035.5 Ų35.50%018%0.177CC..EExtended strand (participates in β ladder)trans-136.7161.8-176.4-560000113M55 A84 L86 L105 I107 M119 T120 L193M55-V195 WeakPolarHBondContact CB-O 3.19Å; M55-V195 HydrophobicContact CE-CG2 3.91Å; A84-V195 PolarHBondContact O-N 2.04Å; L86-V195 PolarHBondContact N-O 3.47Å; L86-V195 VanDerWaalsContact N-O 3.14Å; L105-V195 HydrophobicContact CD2-CG2 3.88Å; I107-V195 HydrophobicContact CD1-CG2 3.78Å; M119-V195 CarbonylContact O-C 3.57Å; M119-V195 VanDerWaalsContact O-CA 3.25Å; M119-V195 WeakPolarHBondContact O-CA 3.45Å; T120-V195 HydrophobicContact CG2-CG1 4.17Å; L193-V195 HydrophobicContact CB-CG1 4.29Å; L193-V195 HydrophobicContact CD1-CG1 4.47Å; L193-V195 HydrophobicContact CD2-CG1 4.28Å
196E97.4Very high93.9Very high0 Ų033.5 Ų33.50%017%0.173CC..EExtended strand (participates in β ladder)trans-140.1148.5159.7177.863.1-75.800108.7P52 G54 M55 I56 L86 I118 M119P52-E196 HydrophobicContact CB-CG 3.88Å; G54-E196 PolarHBondContact N-OE1 3.04Å; M55-E196 HydrophobicContact CB-CB 4.32Å; M55-E196 VanDerWaalsContact CB-OE1 3.28Å; M55-E196 WeakPolarHBondContact CB-OE1 3.48Å; M55-E196 WeakPolarHBondContact CG-OE1 3.42Å; M55-E196 VanDerWaalsContact N-CD 3.28Å; M55-E196 PolarHBondContact N-OE1 3.1Å; M55-E196 PolarHBondContact N-OE2 3.13Å; I56-E196 WeakPolarHBondContact CB-OE2 3.48Å; I56-E196 HydrophobicContact CD1-CB 3.94Å; I56-E196 HydrophobicContact CD1-CG 3.79Å; I56-E196 HydrophobicContact CG1-CB 4.11Å; I56-E196 HydrophobicContact CG1-CG 4.12Å; I56-E196 WeakPolarHBondContact CG1-OE2 3.5Å; I56-E196 PolarHBondContact N-OE2 3.05Å; L86-E196 HydrophobicContact CB-CB 4.13Å; L86-E196 HydrophobicContact CD2-CB 4.24Å; I118-E196 WeakPolarHBondContact CA-O 3.37Å; M119-E196 HydrophobicContact CB-CB 4.34Å; M119-E196 PolarHBondContact N-O 2.86Å; M119-E196 PolarHBondContact O-N 2.8Å
197L97.2Very high93.6Very high0 Ų031.9 Ų31.90%016%0.162CC..EExtended strand (participates in β ladder)trans-105.4141.9175-60.6176000109L53 I107 L109 V115 I118 V180L53-L197 HydrophobicContact CB-CB 4.24Å; L53-L197 WeakPolarHBondContact CB-O 3.41Å; L53-L197 HydrophobicContact CD1-CB 3.98Å; L53-L197 HydrophobicContact CG-CB 4.4Å; L53-L197 WeakPolarHBondContact CG-O 3.24Å; L53-L197 PolarHBondContact N-O 3.23Å; I107-L197 HydrophobicContact CB-CD1 4.13Å; I107-L197 HydrophobicContact CD1-CD1 3.76Å; I107-L197 HydrophobicContact CD1-CG 4.02Å; I107-L197 HydrophobicContact CG2-CD1 4Å; L109-L197 HydrophobicContact CD2-CD1 3.84Å; L109-L197 HydrophobicContact CG-CD1 4.49Å; V115-L197 HydrophobicContact CG1-CB 4.34Å; I118-L197 HydrophobicContact CB-CD2 4.31Å; I118-L197 HydrophobicContact CD1-CD2 3.7Å; I118-L197 HydrophobicContact CG1-CD2 3.61Å; I118-L197 HydrophobicContact CG2-CD2 4.14Å; V180-L197 HydrophobicContact CB-CD1 4.05Å; V180-L197 HydrophobicContact CG1-CD1 4.4Å; V180-L197 HydrophobicContact CG1-CD2 4.22Å; V180-L197 HydrophobicContact CG2-CD1 4.16Å
198V95.4Very high93Very high7 Ų729.1 Ų29.14%0.04215%0.154CC..EExtended strand (participates in β ladder)trans-118.2144-176-175.10000109.7D50 V115 T116 G117 M119D50-V198 HydrophobicContact CB-CG1 3.97Å; V115-V198 CarbonylContact C-O 3.52Å; V115-V198 WeakPolarHBondContact CA-O 3.45Å; V115-V198 VanDerWaalsContact CG1-O 3.3Å; V115-V198 WeakPolarHBondContact CG1-O 3.12Å; T116-V198 PolarHBondContact N-O 2.88Å; T116-V198 PolarHBondContact OG1-O 2.67Å; G117-V198 PolarHBondContact N-O 3.34Å; G117-V198 PolarHBondContact O-N 3.47Å; M119-V198 HydrophobicContact CE-CG2 3.81Å; M119-V198 HydrophobicContact CG-CG2 4.15Å; M119-V198 HydrophobicContact SD-CG2 4.19Å
199G94.1Very high92.6Very high0 Ų027.5 Ų27.50%015%0.147CC..EExtended strand (participates in β ladder)trans152.6-144.1174.900000111.1D50 D51 L114 T116D50-G199 WeakPolarHBondContact OD1-CA 3.23Å; D51-G199 PolarHBondContact N-O 2.71Å; D51-G199 PolarHBondContact O-N 3.12Å; D51-G199 VanDerWaalsContact O-N 3.09Å; D51-G199 VanDerWaalsContact O-O 3.13Å; L114-G199 WeakPolarHBondContact O-CA 3.28Å; T116-G199 WeakPolarHBondContact OG1-CA 3.28Å
200C90.7Very high92.2Very high24 Ų2425.6 Ų25.616%0.16214%0.14CC..EExtended strand (participates in β ladder)trans-139.7144.917180.90000113.6E46 C47 L114E46-C200 PolarHBondContact O-SG 3.25Å; C47-C200 WeakPolarHBondContact CA-SG 3.05Å; C47-C200 HydrophobicContact CB-CB 3.7Å; C47-C200 WeakPolarHBondContact CB-SG 3.08Å; C47-C200 WeakPolarHBondContact SG-CB 3.03Å; C47-C200 CovalentContact SG-SG 2.03Å; C47-C200 PolarHBondContact SG-SG 3.02Å; L114-C200 PolarHBondContact N-O 3.2Å; L114-C200 PolarHBondContact O-N 3.28Å
201Q88.9Confident91.6Very high32 Ų3229.7 Ų29.715%0.1517%0.168CC..  trans-122.586.5-175-168.1170.528.800112.1L53 L109 V111 A113 K204L53-Q201 HydrophobicContact CD2-CB 4.18Å; L109-Q201 PolarHBondContact O-NE2 2.76Å; V111-Q201 PolarHBondContact O-NE2 2.95Å; A113-Q201 HydrophobicContact CB-CB 3.82Å; A113-Q201 HydrophobicContact CB-CG 3.73Å; Q201-K204 HydrophobicContact CG-CB 4.12Å; Q201-K204 HydrophobicContact CG-CD 4.23Å
202S80.9Confident90.8Very high60 Ų6038.2 Ų38.242%0.4220%0.201SC..THydrogen-bonded Turntrans-56.2153167.1-83.80000111.8K204S202-K204 VanDerWaalsContact C-N 3.29Å; S202-K204 PolarHBondContact O-N 3.4Å; S202-K204 VanDerWaalsContact O-N 3.14Å
203C89.3Confident90.4Very high23 Ų2338.4 Ų38.416%0.15520%0.203CC..THydrogen-bonded Turntrans65.213.4168.5-46.50000117.8V111 T264 G373 C374V111-C203 HydrophobicContact CG1-CB 4.22Å; C203-T264 HydrophobicContact CB-CG2 3.75Å; C203-T264 WeakPolarHBondContact O-CG2 3.44Å; C203-T264 PolarHBondContact O-OG1 3.14Å; C203-G373 WeakPolarHBondContact CA-O 3.08Å; C203-G373 WeakPolarHBondContact O-CA 3.31Å; C203-G373 PolarHBondContact O-N 3.4Å; C203-C374 HydrophobicContact CB-CB 3.68Å; C203-C374 WeakPolarHBondContact CB-SG 3.28Å; C203-C374 WeakPolarHBondContact SG-CB 3.27Å; C203-C374 CovalentContact SG-SG 2.03Å; C203-C374 PolarHBondContact SG-SG 2.93Å
204K90.9Very high90.1Very high37 Ų3744.4 Ų44.416%0.16123%0.226CC..  trans-96.46.7164.7-170173.4169.2-178.50113.2L109 V111 Q201 S202 Y344 L372L109-K204 PolarHBondContact O-NZ 2.04Å; V111-K204 HydrophobicContact CB-CB 4.38Å; V111-K204 HydrophobicContact CG2-CB 4.06Å; V111-K204 HydrophobicContact CG2-CG 4.33Å; Q201-K204 HydrophobicContact CG-CB 4.12Å; Q201-K204 HydrophobicContact CG-CD 4.23Å; S202-K204 VanDerWaalsContact C-N 3.29Å; S202-K204 PolarHBondContact O-N 3.4Å; S202-K204 VanDerWaalsContact O-N 3.14Å; K204-Y344 HydrophobicContact CG-CE1 4.46Å; K204-L372 WeakPolarHBondContact O-CD2 3.32Å
205Q89.3Confident89.9Confident134 Ų13445.1 Ų45.163%0.62623%0.229SC*.EExtended strand (participates in β ladder)trans-73.2146.2-179.9-65.1174-6.100111.2I207 L372 G373Q205-I207 PolarHBondContact O-N 3.03Å; Q205-L372 WeakPolarHBondContact O-CA 3.04Å; Q205-G373 PolarHBondContact O-N 3.32Å
206I91.8Very high89.7Confident65 Ų6547 Ų4733%0.33325%0.245SC..EExtended strand (participates in β ladder)trans-77.1120.4175.8-52.2170000109.2I209 Y236 I267 L371 L372I206-I209 HydrophobicContact CB-CD1 4.15Å; I206-I209 HydrophobicContact CG2-CD1 3.74Å; I206-I209 HydrophobicContact CG2-CG1 4.13Å; I206-Y236 HydrophobicContact CD1-CD1 3.88Å; I206-Y236 HydrophobicContact CD1-CE1 3.63Å; I206-Y236 HydrophobicContact CG2-CD1 4.47Å; I206-I267 HydrophobicContact CD1-CD1 4.34Å; I206-I267 HydrophobicContact CG1-CD1 4.24Å; I206-L371 CarbonylContact C-O 3.54Å; I206-L371 WeakPolarHBondContact CA-O 3.42Å; I206-L372 HydrophobicContact CB-CD2 4.36Å; I206-L372 HydrophobicContact CG1-CD2 3.75Å
207I91.3Very high89.6Confident30 Ų3048 Ų4815%0.15425%0.253CS..EExtended strand (participates in β ladder)trans-115.2173.4174.762.9173.1000109.9Q205 I263 L371Q205-I207 PolarHBondContact O-N 3.03Å; I207-I263 HydrophobicContact CD1-CD1 3.69Å; I207-L371 HydrophobicContact CD1-CB 4.5Å; I207-L371 HydrophobicContact CG1-CB 3.82Å; I207-L371 PolarHBondContact N-O 2.91Å; I207-L371 PolarHBondContact O-N 2.82Å
208G85.2Confident89.5Confident8 Ų849.9 Ų49.98%0.08227%0.266CS..  trans7930.3-177.300000113.9A213 F215G208-A213 VanDerWaalsContact CA-CB 3.4Å; G208-F215 VanDerWaalsContact O-CE2 3.28Å; G208-F215 WeakPolarHBondContact O-CE2 3.48Å; G208-F215 WeakPolarHBondContact O-CZ 3.3Å
209I88Confident89.4Confident42 Ų4250.4 Ų50.422%0.21527%0.27CS..  trans-105.5137.9179.8-56.9168000109.9I206 Y212 A213 L237I206-I209 HydrophobicContact CB-CD1 4.15Å; I206-I209 HydrophobicContact CG2-CD1 3.74Å; I206-I209 HydrophobicContact CG2-CG1 4.13Å; I209-Y212 PolarHBondContact O-N 3.41Å; I209-A213 PolarHBondContact O-N 3.49Å; I209-L237 HydrophobicContact CD1-CD1 4.03Å; I209-L237 HydrophobicContact CD1-CG 4.45Å; I209-L237 HydrophobicContact CG2-CD1 3.94Å
210P86.2Confident89.1Confident53 Ų5351.6 Ų51.634%0.34428%0.278SS..THydrogen-bonded Turntrans-63.8150.8172-20.833.9000112.7F215 H235P210-F215 HydrophobicContact CG-CD2 4.2Å; P210-F215 HydrophobicContact CG-CE2 3.99Å; P210-H235 HydrophobicContact CG-CB 4.27Å
211P82.4Confident88.8Confident99 Ų9953.6 Ų53.664%0.64328%0.282SS*.THydrogen-bonded Turncis-77.7-21.64.931.4-36000114A213P211-A213 PolarHBondContact O-N 3.25Å; P211-A213 VanDerWaalsContact O-N 3.14Å
212Y80.6Confident87.9Confident178 Ų17853.8 Ų53.870%0.69829%0.293SS*.THydrogen-bonded Turntrans-59.7-28.7-173.2-51.2-69.7000114.3I209I209-Y212 PolarHBondContact O-N 3.41Å
213A87.7Confident87.3Confident5 Ų556 Ų564%0.04130%0.295CS..SBendtrans-112.5138.6177.100000112.9G208 I209 P211 F215 I255 D256G208-A213 VanDerWaalsContact CA-CB 3.4Å; I209-A213 PolarHBondContact O-N 3.49Å; P211-A213 PolarHBondContact O-N 3.25Å; P211-A213 VanDerWaalsContact O-N 3.14Å; A213-F215 HydrophobicContact CB-CE2 4.38Å; A213-I255 HydrophobicContact CB-CG2 4.13Å; A213-D256 CarbonylContact C-O 3.57Å; A213-D256 WeakPolarHBondContact CA-O 3.22Å; A213-D256 WeakPolarHBondContact CB-O 3.32Å
214R90.3Very high86.2Confident126 Ų12667 Ų6748%0.47533%0.333SS..EExtended strand (participates in β ladder)trans-107.6135.6-178-51.7-174.975.3153.69.6110.7D256 S559R214-D256 HydrophobicContact CB-CB 4.32Å; R214-D256 PolarHBondContact N-O 3.35Å; R214-D256 PolarHBondContact O-N 2.87Å; R214-S559 PolarHBondContact NH2-OG 2.84Å; R214-S559 VanDerWaalsContact NH2-OG 3.08Å
215F93.1Very high85.1Confident25 Ų2566.4 Ų66.411%0.1133%0.334CS..EExtended strand (participates in β ladder)trans-107.9134.9-176.9-74.5-108.2000111.5G208 P210 A213 P231 H235 L253 Q254 I255G208-F215 VanDerWaalsContact O-CE2 3.28Å; G208-F215 WeakPolarHBondContact O-CE2 3.48Å; G208-F215 WeakPolarHBondContact O-CZ 3.3Å; P210-F215 HydrophobicContact CG-CD2 4.2Å; P210-F215 HydrophobicContact CG-CE2 3.99Å; A213-F215 HydrophobicContact CB-CE2 4.38Å; F215-P231 HydrophobicContact CB-CB 4.21Å; F215-P231 VanDerWaalsContact CB-O 3.23Å; F215-P231 WeakPolarHBondContact CB-O 3.31Å; F215-P231 WeakPolarHBondContact CD1-O 3.33Å; F215-P231 WeakPolarHBondContact CG-O 3.46Å; F215-H235 HydrophobicContact CE1-CB 4.12Å; F215-H235 HydrophobicContact CE2-CB 3.81Å; F215-H235 HydrophobicContact CZ-CB 3.48Å; F215-H235 VanDerWaalsContact CZ-CB 3.48Å; F215-L253 HydrophobicContact CD1-CD1 4.18Å; F215-L253 HydrophobicContact CD1-CD2 4.43Å; F215-L253 HydrophobicContact CD1-CG 4.39Å; F215-Q254 WeakPolarHBondContact CA-O 3.47Å; F215-I255 HydrophobicContact CD1-CG1 4.05Å; F215-I255 HydrophobicContact CE1-CD1 3.76Å; F215-I255 HydrophobicContact CE1-CG1 3.63Å; F215-I255 HydrophobicContact CE2-CG2 4.35Å; F215-I255 HydrophobicContact CZ-CD1 3.97Å; F215-I255 HydrophobicContact CZ-CG1 4.02Å; F215-I255 HydrophobicContact CZ-CG2 4.21Å
216A93.5Very high83.9Confident40 Ų4062 Ų6233%0.33131%0.313SS..EExtended strand (participates in β ladder)trans-136.4160.8173.600000109.9W252 Q254A216-W252 HydrophobicContact CB-CZ3 4.45Å; A216-Q254 HydrophobicContact CB-CB 4.34Å; A216-Q254 PolarHBondContact N-O 2.71Å; A216-Q254 PolarHBondContact O-N 3.31Å
217A95Very high83Confident20 Ų2065.6 Ų65.617%0.16532%0.323CS..EExtended strand (participates in β ladder)trans-151.3159.1179.500000113S219 P231 W242 W252 L253A217-S219 VanDerWaalsContact C-N 3.31Å; A217-S219 PolarHBondContact O-N 3.02Å; A217-P231 HydrophobicContact CB-CB 4.1Å; A217-P231 HydrophobicContact CB-CG 3.87Å; A217-W242 HydrophobicContact CB-CZ2 3.99Å; A217-W252 VanDerWaalsContact CA-CZ3 3.48Å; A217-W252 VanDerWaalsContact CA-O 3.28Å; A217-W252 WeakPolarHBondContact CA-O 3.04Å; A217-W252 WeakPolarHBondContact CB-O 3.17Å; A217-L253 HydrophobicContact CB-CD1 4.17Å
218S94.6Very high82.7Confident39 Ų3965 Ų6527%0.27332%0.322SS..SBendtrans-58.7-36.9174.156.30000113.9Q251 W252S218-Q251 WeakPolarHBondContact OG-CA 3.28Å; S218-Q251 PolarHBondContact OG-OE1 2.84Å; S218-W252 PolarHBondContact N-O 3.17Å; S218-W252 PolarHBondContact OG-N 2.84Å; S218-W252 PolarHBondContact OG-O 3.3Å
219S92.8Very high82.9Confident19 Ų1964.7 Ų64.713%0.13332%0.318CS..  trans-159.1164.1172.873.70000110.9A217 W242 Q245 R246 Q251A217-S219 VanDerWaalsContact C-N 3.31Å; A217-S219 PolarHBondContact O-N 3.02Å; S219-W242 PolarHBondContact O-NE1 3.09Å; S219-Q245 PolarHBondContact OG-N 3.29Å; S219-R246 PolarHBondContact OG-N 3.38Å; S219-Q251 PolarHBondContact OG-OE1 3.29Å
220S89.4Confident83.1Confident24 Ų2463 Ų6317%0.16831%0.31CS..  trans-147.8142178.7169.50000109.5G222 Q226 C229S220-G222 PolarHBondContact O-N 3.05Å; S220-Q226 PolarHBondContact OG-NE2 3.4Å; S220-C229 PolarHBondContact OG-O 3.16Å
221R84.1Confident83.4Confident66 Ų6661.8 Ų61.825%0.24930%0.302CS..  trans-62.9130.5-178.1-70.7-179.254.7157.80.2111.7S225 Q226 C229 C243 A244R221-S225 PolarHBondContact NE-OG 3.08Å; R221-S225 PolarHBondContact NH2-OG 3.48Å; R221-Q226 PolarHBondContact O-NE2 3.19Å; R221-C229 HydrophobicContact CB-CB 4.03Å; R221-C243 HydrophobicContact CG-CB 4.2Å; R221-C243 PolarHBondContact N-O 3.5Å; R221-A244 WeakPolarHBondContact CG-O 3.47Å
222G70.1Confident83.8Confident37 Ų3763.1 Ų63.138%0.38130%0.299SS..  trans-64.1-179.5-174.900000116.3S220 R224 S225S220-G222 PolarHBondContact O-N 3.05Å; G222-R224 PolarHBondContact O-N 3.21Å; G222-S225 PolarHBondContact O-N 3.39Å
223K67.8Low84.3Confident107 Ų10758 Ų5847%0.46528%0.279SS..THydrogen-bonded Turntrans-47.6-36.9-152.7-60.9-170-179-173.40118S225 Q226 S522 E524K223-S225 VanDerWaalsContact C-N 3.26Å; K223-S225 PolarHBondContact O-N 3.16Å; K223-Q226 PolarHBondContact O-N 3.07Å; K223-S522 WeakPolarHBondContact CE-O 3.38Å; K223-S522 PolarHBondContact NZ-O 2.9Å; K223-E524 WeakPolarHBondContact CE-OE1 3.48Å; K223-E524 WeakPolarHBondContact CE-OE2 3.45Å; K223-E524 IonicContact NZ-OE1 3.1Å; K223-E524 IonicContact NZ-OE2 2.67Å; K223-E524 PolarHBondContact NZ-OE2 2.77Å
224R65.6Low84.5Confident252 Ų25257.8 Ų57.895%0.95128%0.277SS*.THydrogen-bonded Turntrans-65.7-23.2175-71.1-173.9-179.91750.8114.1G222G222-R224 PolarHBondContact O-N 3.21Å
225S69Low84.7Confident25 Ų2553.4 Ų53.418%0.17526%0.262CS..THydrogen-bonded Turntrans-104-6.9178.4-58.80000114.1R221 G222 K223 R227 S228 C229R221-S225 PolarHBondContact NE-OG 3.08Å; R221-S225 PolarHBondContact NH2-OG 3.48Å; G222-S225 PolarHBondContact O-N 3.39Å; K223-S225 VanDerWaalsContact C-N 3.26Å; K223-S225 PolarHBondContact O-N 3.16Å; S225-R227 PolarHBondContact O-N 2.78Å; S225-S228 PolarHBondContact O-N 3.09Å; S225-C229 WeakPolarHBondContact O-CB 3.31Å; S225-C229 PolarHBondContact O-N 3.38Å
226Q63.7Low84.6Confident41 Ų4154 Ų5419%0.19226%0.264CS..THydrogen-bonded Turntrans-58.2-19178.4-71.2-79.3-68.400113.5S220 R221 K223 S228 T230S220-Q226 PolarHBondContact OG-NE2 3.4Å; R221-Q226 PolarHBondContact O-NE2 3.19Å; K223-Q226 PolarHBondContact O-N 3.07Å; Q226-S228 PolarHBondContact O-N 2.78Å; Q226-T230 HydrophobicContact CB-CG2 4.4Å; Q226-T230 WeakPolarHBondContact O-CG2 3.33Å
227R72.2Confident84.4Confident141 Ų14157.2 Ų57.253%0.53228%0.275SS..THydrogen-bonded Turntrans-60.6-23.4173.6-71.7-177178.2-175.61.2113.6S225 K240 T520S225-R227 PolarHBondContact O-N 2.78Å; R227-K240 WeakPolarHBondContact O-CD 3.34Å; R227-K240 VanDerWaalsContact O-CE 3.3Å; R227-K240 WeakPolarHBondContact O-CE 3.4Å; R227-K240 PolarHBondContact O-NZ 2.98Å; R227-T520 HydrophobicContact CG-CG2 3.84Å
228S85.1Confident84.2Confident19 Ų1956.7 Ų56.713%0.13327%0.27CS..THydrogen-bonded Turntrans-154.217.9179.254.70000117.2S225 Q226 A241 R271 D273S225-S228 PolarHBondContact O-N 3.09Å; Q226-S228 PolarHBondContact O-N 2.78Å; S228-A241 PolarHBondContact O-N 2.86Å; S228-R271 PolarHBondContact OG-NH2 2.89Å; S228-D273 WeakPolarHBondContact CB-OD2 3.34Å; S228-D273 PolarHBondContact OG-OD2 3.35Å
229C90Very high84Confident0 Ų060 Ų600%029%0.285CS..BIsolated β-bridgetrans-134.348.7179.8-77.40000113.7S220 R221 S225 A241 C243 R271S220-C229 PolarHBondContact OG-O 3.16Å; R221-C229 HydrophobicContact CB-CB 4.03Å; S225-C229 WeakPolarHBondContact O-CB 3.31Å; S225-C229 PolarHBondContact O-N 3.38Å; C229-A241 VanDerWaalsContact CA-O 3.3Å; C229-A241 WeakPolarHBondContact CA-O 3.3Å; C229-C243 VanDerWaalsContact CA-SG 3.51Å; C229-C243 HydrophobicContact CB-CB 3.51Å; C229-C243 WeakPolarHBondContact CB-SG 3.14Å; C229-C243 WeakPolarHBondContact SG-CB 3.32Å; C229-C243 CovalentContact SG-SG 2.04Å; C229-C243 PolarHBondContact SG-SG 2.79Å; C229-R271 PolarHBondContact SG-NH1 2.97Å
230T91.7Very high84Confident8 Ų861.6 Ų61.65%0.04929%0.289CS..SBendtrans-105.9159.9177.667.90000111.5Q226 E232 Y233 A241 W242Q226-T230 HydrophobicContact CB-CG2 4.4Å; Q226-T230 WeakPolarHBondContact O-CG2 3.33Å; T230-E232 VanDerWaalsContact C-N 3.28Å; T230-E232 PolarHBondContact O-N 2.04Å; T230-Y233 HydrophobicContact CG2-CD2 4.19Å; T230-Y233 HydrophobicContact CG2-CE2 4.34Å; T230-Y233 PolarHBondContact O-N 2.71Å; T230-Y233 WeakPolarHBondContact OG1-CD2 3.24Å; T230-Y233 PolarHBondContact OG1-N 2.91Å; T230-A241 PolarHBondContact N-O 3.18Å; T230-W242 VanDerWaalsContact O-CA 3.25Å; T230-W242 WeakPolarHBondContact O-CA 3.42Å
231P92.7Very high84.1Confident26 Ų2660.4 Ų60.417%0.16928%0.281CS..SBendtrans-60.2-37.4176-22.935.3000112.8F215 A217 Y233 G234 L253F215-P231 HydrophobicContact CB-CB 4.21Å; F215-P231 VanDerWaalsContact CB-O 3.23Å; F215-P231 WeakPolarHBondContact CB-O 3.31Å; F215-P231 WeakPolarHBondContact CD1-O 3.33Å; F215-P231 WeakPolarHBondContact CG-O 3.46Å; A217-P231 HydrophobicContact CB-CB 4.1Å; A217-P231 HydrophobicContact CB-CG 3.87Å; P231-Y233 VanDerWaalsContact C-N 3.31Å; P231-Y233 PolarHBondContact O-N 3.24Å; P231-G234 WeakPolarHBondContact O-CA 3.41Å; P231-G234 PolarHBondContact O-N 3.49Å; P231-L253 HydrophobicContact CB-CD1 4.18Å
232E90.5Very high84.6Confident127 Ų12757.3 Ų57.359%0.59327%0.27SS*.G310 helixtrans-58.2-40.7177.1-62.5159.4172.500112.2T230 G234 H235T230-E232 VanDerWaalsContact C-N 3.28Å; T230-E232 PolarHBondContact O-N 2.04Å; E232-G234 PolarHBondContact O-N 3.01Å; E232-H235 PolarHBondContact O-CD2 3.23Å
233Y92.2Very high85.8Confident72 Ų7255.6 Ų55.628%0.28225%0.252SS..G310 helixtrans-73.83173-64.1-35.9000113.9T230 P231 H235 S238 K240 A241T230-Y233 HydrophobicContact CG2-CD2 4.19Å; T230-Y233 HydrophobicContact CG2-CE2 4.34Å; T230-Y233 PolarHBondContact O-N 2.71Å; T230-Y233 WeakPolarHBondContact OG1-CD2 3.24Å; T230-Y233 PolarHBondContact OG1-N 2.91Å; P231-Y233 VanDerWaalsContact C-N 3.31Å; P231-Y233 PolarHBondContact O-N 3.24Å; Y233-H235 VanDerWaalsContact C-N 3.27Å; Y233-H235 PolarHBondContact O-N 3.01Å; Y233-S238 WeakPolarHBondContact O-CB 3.03Å; Y233-K240 HydrophobicContact CD1-CB 4.37Å; Y233-K240 HydrophobicContact CD1-CD 3.72Å; Y233-K240 HydrophobicContact CD2-CB 4.12Å; Y233-K240 HydrophobicContact CD2-CD 3.51Å; Y233-K240 HydrophobicContact CD2-CG 4.42Å; Y233-K240 HydrophobicContact CE1-CD 3.73Å; Y233-K240 HydrophobicContact CE2-CD 3.49Å; Y233-K240 VanDerWaalsContact CE2-CD 3.49Å; Y233-K240 HydrophobicContact CG-CB 3.82Å; Y233-K240 HydrophobicContact CG-CD 3.63Å; Y233-K240 HydrophobicContact CG-CG 4.38Å; Y233-K240 PolarHBondContact OH-NZ 3.46Å; Y233-A241 WeakPolarHBondContact CB-O 3.47Å; Y233-A241 CarbonylContact O-C 3.37Å; Y233-A241 VanDerWaalsContact O-C 3.26Å; Y233-A241 WeakPolarHBondContact O-CA 3.02Å
234G92.3Very high87.1Confident0 Ų050.6 Ų50.60%023%0.23CC..G310 helixtrans-75.4-6.5170.800000114.6P231 E232 R368 V369P231-G234 WeakPolarHBondContact O-CA 3.41Å; P231-G234 PolarHBondContact O-N 3.49Å; E232-G234 PolarHBondContact O-N 3.01Å; G234-R368 CarbonylContact O-C 3.53Å; G234-R368 WeakPolarHBondContact O-CA 3.38Å; G234-V369 PolarHBondContact O-N 2.7Å
235H92.9Very high88.4Confident34 Ų3444.7 Ų44.716%0.15721%0.214CC..BIsolated β-bridgetrans-70.414717676.7126.4000113.4P210 F215 E232 Y233 L237 S238 V369P210-H235 HydrophobicContact CG-CB 4.27Å; F215-H235 HydrophobicContact CE1-CB 4.12Å; F215-H235 HydrophobicContact CE2-CB 3.81Å; F215-H235 HydrophobicContact CZ-CB 3.48Å; F215-H235 VanDerWaalsContact CZ-CB 3.48Å; E232-H235 PolarHBondContact O-CD2 3.23Å; Y233-H235 VanDerWaalsContact C-N 3.27Å; Y233-H235 PolarHBondContact O-N 3.01Å; H235-L237 VanDerWaalsContact C-N 3.3Å; H235-L237 PolarHBondContact O-N 3.28Å; H235-S238 VanDerWaalsContact CD2-CB 3.42Å; H235-S238 WeakPolarHBondContact CD2-CB 3.25Å; H235-S238 PolarHBondContact CD2-OG 2.77Å; H235-S238 PolarHBondContact CE1-N 3.05Å; H235-S238 WeakPolarHBondContact NE2-CA 3.48Å; H235-S238 WeakPolarHBondContact NE2-CB 3.19Å; H235-S238 PolarHBondContact NE2-N 3.02Å; H235-S238 PolarHBondContact NE2-OG 3.11Å; H235-S238 WeakPolarHBondContact O-CB 3.15Å; H235-S238 PolarHBondContact O-N 3.2Å; H235-S238 VanDerWaalsContact O-N 3.08Å; H235-V369 CarbonylContact C-O 3.56Å
236Y91.7Very high89.5Confident36 Ų3651.7 Ų51.714%0.14124%0.236CC..THydrogen-bonded Turntrans-47.9-43.5-178.1173.1-102000115I206 S238 I267 K269 E340 V369I206-Y236 HydrophobicContact CD1-CD1 3.88Å; I206-Y236 HydrophobicContact CD1-CE1 3.63Å; I206-Y236 HydrophobicContact CG2-CD1 4.47Å; Y236-S238 VanDerWaalsContact C-N 3.3Å; Y236-S238 PolarHBondContact O-N 2.65Å; Y236-I267 HydrophobicContact CD2-CB 4.15Å; Y236-I267 HydrophobicContact CD2-CD1 4.31Å; Y236-I267 HydrophobicContact CD2-CG2 3.79Å; Y236-I267 HydrophobicContact CE2-CB 4.35Å; Y236-I267 HydrophobicContact CE2-CD1 4.14Å; Y236-I267 HydrophobicContact CE2-CG2 3.62Å; Y236-K269 HydrophobicContact CD2-CD 3.7Å; Y236-K269 HydrophobicContact CD2-CG 3.97Å; Y236-K269 HydrophobicContact CE2-CD 3.5Å; Y236-K269 VanDerWaalsContact CE2-CD 3.5Å; Y236-K269 HydrophobicContact CE2-CG 3.87Å; Y236-K269 PolarHBondContact OH-NZ 2.72Å; Y236-E340 WeakPolarHBondContact CE2-OE1 3.47Å; Y236-E340 PolarHBondContact OH-OE1 3.14Å; Y236-E340 PolarHBondContact OH-OE2 3Å; Y236-V369 PolarHBondContact N-O 3.3Å
237L90.1Very high91Very high108 Ų10852.8 Ų52.857%0.56524%0.241SC*.THydrogen-bonded Turntrans-76.9-9.1-175.8-62.5178.7000114.3I209 H235I209-L237 HydrophobicContact CD1-CD1 4.03Å; I209-L237 HydrophobicContact CD1-CG 4.45Å; I209-L237 HydrophobicContact CG2-CD1 3.94Å; H235-L237 VanDerWaalsContact C-N 3.3Å; H235-L237 PolarHBondContact O-N 3.28Å
238S90.8Very high92Very high10 Ų1048.1 Ų48.17%0.0723%0.227CC..  trans-64.4152178.9-126.90000111.6Y233 H235 Y236 R368Y233-S238 WeakPolarHBondContact O-CB 3.03Å; H235-S238 VanDerWaalsContact CD2-CB 3.42Å; H235-S238 WeakPolarHBondContact CD2-CB 3.25Å; H235-S238 PolarHBondContact CD2-OG 2.77Å; H235-S238 PolarHBondContact CE1-N 3.05Å; H235-S238 WeakPolarHBondContact NE2-CA 3.48Å; H235-S238 WeakPolarHBondContact NE2-CB 3.19Å; H235-S238 PolarHBondContact NE2-N 3.02Å; H235-S238 PolarHBondContact NE2-OG 3.11Å; H235-S238 WeakPolarHBondContact O-CB 3.15Å; H235-S238 PolarHBondContact O-N 3.2Å; H235-S238 VanDerWaalsContact O-N 3.08Å; Y236-S238 VanDerWaalsContact C-N 3.3Å; Y236-S238 PolarHBondContact O-N 2.65Å; S238-R368 WeakPolarHBondContact O-CD 3.39Å; S238-R368 PolarHBondContact O-NH1 2.84Å
239N89.4Confident92.3Very high109 Ų10950 Ų5058%0.58324%0.244SC*.SBendtrans-86.7-17.1159.661.2-10000112.4G272 D273N239-G272 CarbonylContact O-C 3.52Å; N239-G272 WeakPolarHBondContact O-CA 3.39Å; N239-G272 PolarHBondContact O-N 3.08Å; N239-D273 PolarHBondContact O-N 3.48Å
240K92Very high92.5Very high51 Ų5156.8 Ų56.822%0.22228%0.279CS..SBendtrans-84.7-155.7177.9-64.3167.4-177.3-160.40110.3R227 Y233 R368R227-K240 WeakPolarHBondContact O-CD 3.34Å; R227-K240 VanDerWaalsContact O-CE 3.3Å; R227-K240 WeakPolarHBondContact O-CE 3.4Å; R227-K240 PolarHBondContact O-NZ 2.98Å; Y233-K240 HydrophobicContact CD1-CB 4.37Å; Y233-K240 HydrophobicContact CD1-CD 3.72Å; Y233-K240 HydrophobicContact CD2-CB 4.12Å; Y233-K240 HydrophobicContact CD2-CD 3.51Å; Y233-K240 HydrophobicContact CD2-CG 4.42Å; Y233-K240 HydrophobicContact CE1-CD 3.73Å; Y233-K240 HydrophobicContact CE2-CD 3.49Å; Y233-K240 VanDerWaalsContact CE2-CD 3.49Å; Y233-K240 HydrophobicContact CG-CB 3.82Å; Y233-K240 HydrophobicContact CG-CD 3.63Å; Y233-K240 HydrophobicContact CG-CG 4.38Å; Y233-K240 PolarHBondContact OH-NZ 3.46Å; K240-R368 WeakPolarHBondContact O-CD 3.45Å; K240-R368 VanDerWaalsContact O-CG 3.31Å; K240-R368 WeakPolarHBondContact O-CG 3.42Å
241A93.2Very high92.7Very high0 Ų056.9 Ų56.90%028%0.279CS..BIsolated β-bridgetrans-154.2169.9169.200000111.8S228 C229 T230 Y233 R271 A366 R368S228-A241 PolarHBondContact O-N 2.86Å; C229-A241 VanDerWaalsContact CA-O 3.3Å; C229-A241 WeakPolarHBondContact CA-O 3.3Å; T230-A241 PolarHBondContact N-O 3.18Å; Y233-A241 WeakPolarHBondContact CB-O 3.47Å; Y233-A241 CarbonylContact O-C 3.37Å; Y233-A241 VanDerWaalsContact O-C 3.26Å; Y233-A241 WeakPolarHBondContact O-CA 3.02Å; A241-R271 HydrophobicContact CB-CB 3.78Å; A241-R271 HydrophobicContact CB-CG 3.68Å; A241-A366 HydrophobicContact CB-CB 4.27Å; A241-R368 HydrophobicContact CB-CG 4.41Å
242W94.8Very high92.9Very high0 Ų058.2 Ų58.20%028%0.281CS..EExtended strand (participates in β ladder)trans-76.7138.5148.1169.472.3000109.1A217 S219 T230 A244 Q251 L253 P358 I365 A366 M367A217-W242 HydrophobicContact CB-CZ2 3.99Å; S219-W242 PolarHBondContact O-NE1 3.09Å; T230-W242 VanDerWaalsContact O-CA 3.25Å; T230-W242 WeakPolarHBondContact O-CA 3.42Å; W242-A244 HydrophobicContact CH2-CB 3.81Å; W242-A244 HydrophobicContact CZ2-CB 3.67Å; W242-Q251 HydrophobicContact CH2-CB 4.03Å; W242-L253 HydrophobicContact CB-CD1 3.92Å; W242-L253 HydrophobicContact CB-CD2 4.08Å; W242-L253 HydrophobicContact CD2-CB 4.2Å; W242-L253 HydrophobicContact CD2-CD1 4.09Å; W242-L253 HydrophobicContact CE3-CB 4.03Å; W242-L253 HydrophobicContact CE3-CD2 4.45Å; W242-L253 HydrophobicContact CG-CD1 3.77Å; W242-L253 HydrophobicContact CG-CD2 4.48Å; W242-L253 HydrophobicContact CZ3-CB 4.27Å; W242-P358 HydrophobicContact CH2-CG 4.45Å; W242-P358 HydrophobicContact CZ3-CG 4.42Å; W242-I365 HydrophobicContact CE3-CG2 4.36Å; W242-I365 HydrophobicContact CH2-CG2 3.83Å; W242-I365 HydrophobicContact CZ3-CG2 3.49Å; W242-I365 VanDerWaalsContact CZ3-CG2 3.49Å; W242-A366 CarbonylContact O-C 3.56Å; W242-A366 WeakPolarHBondContact O-CA 3.43Å; W242-M367 HydrophobicContact CE3-CE 3.84Å; W242-M367 HydrophobicContact CE3-CG 3.89Å; W242-M367 HydrophobicContact CH2-CE 4.42Å; W242-M367 HydrophobicContact CZ3-CE 3.45Å; W242-M367 VanDerWaalsContact CZ3-CE 3.45Å; W242-M367 HydrophobicContact CZ3-CG 4.23Å; W242-M367 PolarHBondContact N-O 2.85Å; W242-M367 VanDerWaalsContact N-O 3.11Å; W242-M367 PolarHBondContact O-N 2.81Å
243C94.4Very high93.2Very high2 Ų252.2 Ų52.21%0.01425%0.253CS..EExtended strand (participates in β ladder)trans-133122.8171.2-32.20000109.3R221 C229 I365 A366R221-C243 HydrophobicContact CG-CB 4.2Å; R221-C243 PolarHBondContact N-O 3.5Å; C229-C243 VanDerWaalsContact CA-SG 3.51Å; C229-C243 HydrophobicContact CB-CB 3.51Å; C229-C243 WeakPolarHBondContact CB-SG 3.14Å; C229-C243 WeakPolarHBondContact SG-CB 3.32Å; C229-C243 CovalentContact SG-SG 2.04Å; C229-C243 PolarHBondContact SG-SG 2.79Å; C243-I365 WeakPolarHBondContact CA-O 3.27Å; C243-A366 HydrophobicContact CB-CB 4.08Å
244A94.9Very high93.4Very high1 Ų149.8 Ų49.81%0.00824%0.244CC..  trans-65.115017800000111.6R221 W242 R246 Q247 Q251 I365R221-A244 WeakPolarHBondContact CG-O 3.47Å; W242-A244 HydrophobicContact CH2-CB 3.81Å; W242-A244 HydrophobicContact CZ2-CB 3.67Å; A244-R246 VanDerWaalsContact CB-O 3.25Å; A244-R246 WeakPolarHBondContact CB-O 3.33Å; A244-Q247 PolarHBondContact O-NE2 3Å; A244-Q251 HydrophobicContact CB-CB 4.27Å; A244-Q251 HydrophobicContact CB-CG 3.9Å; A244-I365 HydrophobicContact CB-CB 4Å; A244-I365 HydrophobicContact CB-CD1 4.34Å; A244-I365 HydrophobicContact CB-CG2 3.82Å; A244-I365 PolarHBondContact N-O 2.81Å
245Q92.7Very high93.6Very high129 Ų12949.8 Ų49.860%0.60324%0.244SC*.SBendtrans-78.7-50173.7-173.1-178.5-100111S219S219-Q245 PolarHBondContact OG-N 3.29Å
246R93Very high93.6Very high172 Ų17249 Ų4965%0.64924%0.241SC*.SBendtrans-83.4161.8170.8-56-175.4179.3-178.3-0.6110S219 A244 D248S219-R246 PolarHBondContact OG-N 3.38Å; A244-R246 VanDerWaalsContact CB-O 3.25Å; A244-R246 WeakPolarHBondContact CB-O 3.33Å; R246-D248 WeakPolarHBondContact CB-OD2 3.31Å
247Q93.6Very high93.6Very high63 Ų6348.1 Ų48.129%0.29424%0.239SC..  trans-127.467.2-175.8-58.6-67.4-80.500108.3A244 W361 R364A244-Q247 PolarHBondContact O-NE2 3Å; Q247-W361 HydrophobicContact CB-CZ2 4.27Å; Q247-W361 WeakPolarHBondContact O-CZ2 3.4Å; Q247-R364 VanDerWaalsContact OE1-CB 3.24Å
248D94.2Very high93.3Very high43 Ų4343.7 Ų43.723%0.2322%0.22CC..SBendtrans-135.3163.1-175.558.961.6000110.1R246 L250 Q251 I365R246-D248 WeakPolarHBondContact CB-OD2 3.31Å; D248-L250 PolarHBondContact O-N 3.17Å; D248-L250 WeakPolarHBondContact OD1-CA 3.48Å; D248-L250 WeakPolarHBondContact OD1-CB 3.17Å; D248-L250 PolarHBondContact OD1-N 2.76Å; D248-Q251 WeakPolarHBondContact O-CG 3.48Å; D248-Q251 PolarHBondContact O-N 2.83Å; D248-Q251 WeakPolarHBondContact OD1-CG 3.01Å; D248-Q251 PolarHBondContact OD1-N 2.87Å; D248-Q251 PolarHBondContact OD1-NE2 2.88Å; D248-Q251 PolarHBondContact OD2-NE2 2.86Å; D248-I365 WeakPolarHBondContact O-CD1 3.05Å
249A91.3Very high92.9Very high59 Ų5944.1 Ų44.149%0.48822%0.223SC..THydrogen-bonded Turntrans-806.9-179.300000113.9
250L94.2Very high92.7Very high142 Ų14239.1 Ų39.174%0.74320%0.196SC*.THydrogen-bonded Turntrans-94.5-2.1173.9-55.8176.5000111.9D248D248-L250 PolarHBondContact O-N 3.17Å; D248-L250 WeakPolarHBondContact OD1-CA 3.48Å; D248-L250 WeakPolarHBondContact OD1-CB 3.17Å; D248-L250 PolarHBondContact OD1-N 2.76Å
251Q96.8Very high92.5Very high10 Ų1037.3 Ų37.35%0.04719%0.189CC..  trans-72.4150.2176.4-58-51.8-6500111.7S218 S219 W242 A244 D248 P358 I365S218-Q251 WeakPolarHBondContact OG-CA 3.28Å; S218-Q251 PolarHBondContact OG-OE1 2.84Å; S219-Q251 PolarHBondContact OG-OE1 3.29Å; W242-Q251 HydrophobicContact CH2-CB 4.03Å; A244-Q251 HydrophobicContact CB-CB 4.27Å; A244-Q251 HydrophobicContact CB-CG 3.9Å; D248-Q251 WeakPolarHBondContact O-CG 3.48Å; D248-Q251 PolarHBondContact O-N 2.83Å; D248-Q251 WeakPolarHBondContact OD1-CG 3.01Å; D248-Q251 PolarHBondContact OD1-N 2.87Å; D248-Q251 PolarHBondContact OD1-NE2 2.88Å; D248-Q251 PolarHBondContact OD2-NE2 2.86Å; Q251-P358 HydrophobicContact CB-CG 4.22Å; Q251-P358 WeakPolarHBondContact O-CD 3.33Å; Q251-I365 HydrophobicContact CB-CD1 4.21Å; Q251-I365 HydrophobicContact CG-CD1 4.01Å
252W96.6Very high92.4Very high55 Ų5539.7 Ų39.721%0.20820%0.201CC..  trans-150.3149.7174.150.6-98000112.1A216 A217 S218 Q254 R355 I356A216-W252 HydrophobicContact CB-CZ3 4.45Å; A217-W252 VanDerWaalsContact CA-CZ3 3.48Å; A217-W252 VanDerWaalsContact CA-O 3.28Å; A217-W252 WeakPolarHBondContact CA-O 3.04Å; A217-W252 WeakPolarHBondContact CB-O 3.17Å; S218-W252 PolarHBondContact N-O 3.17Å; S218-W252 PolarHBondContact OG-N 2.84Å; S218-W252 PolarHBondContact OG-O 3.3Å; W252-Q254 HydrophobicContact CE3-CB 3.69Å; W252-Q254 HydrophobicContact CZ3-CB 3.51Å; W252-R355 HydrophobicContact CB-CB 4.46Å; W252-R355 HydrophobicContact CB-CG 4.4Å; W252-R355 HydrophobicContact CD2-CG 4.29Å; W252-R355 HydrophobicContact CE3-CG 4.03Å; W252-R355 HydrophobicContact CG-CG 4.47Å; W252-I356 VanDerWaalsContact CA-O 3.31Å; W252-I356 WeakPolarHBondContact CA-O 3.45Å
253L96.7Very high92.4Very high0 Ų039.7 Ų39.70%020%0.202CC..EExtended strand (participates in β ladder)trans-109.5123.7164.7-178.365.2000108.2F215 A217 P231 W242 R355 I356 M367 V369F215-L253 HydrophobicContact CD1-CD1 4.18Å; F215-L253 HydrophobicContact CD1-CD2 4.43Å; F215-L253 HydrophobicContact CD1-CG 4.39Å; A217-L253 HydrophobicContact CB-CD1 4.17Å; P231-L253 HydrophobicContact CB-CD1 4.18Å; W242-L253 HydrophobicContact CB-CD1 3.92Å; W242-L253 HydrophobicContact CB-CD2 4.08Å; W242-L253 HydrophobicContact CD2-CB 4.2Å; W242-L253 HydrophobicContact CD2-CD1 4.09Å; W242-L253 HydrophobicContact CE3-CB 4.03Å; W242-L253 HydrophobicContact CE3-CD2 4.45Å; W242-L253 HydrophobicContact CG-CD1 3.77Å; W242-L253 HydrophobicContact CG-CD2 4.48Å; W242-L253 HydrophobicContact CZ3-CB 4.27Å; L253-R355 CarbonylContact O-C 3.53Å; L253-R355 VanDerWaalsContact O-CA 3.29Å; L253-R355 WeakPolarHBondContact O-CA 3.29Å; L253-I356 PolarHBondContact N-O 2.99Å; L253-I356 PolarHBondContact O-N 3.42Å; L253-M367 HydrophobicContact CB-CE 3.84Å; L253-V369 HydrophobicContact CD2-CB 4.34Å; L253-V369 HydrophobicContact CD2-CG2 3.88Å
254Q96Very high92.4Very high21 Ų2139.9 Ų39.910%0.09820%0.202CC..EExtended strand (participates in β ladder)trans-104.8139179.5-179.4176.8-49.400110.8F215 A216 W252 W294 V354 R355F215-Q254 WeakPolarHBondContact CA-O 3.47Å; A216-Q254 HydrophobicContact CB-CB 4.34Å; A216-Q254 PolarHBondContact N-O 2.71Å; A216-Q254 PolarHBondContact O-N 3.31Å; W252-Q254 HydrophobicContact CE3-CB 3.69Å; W252-Q254 HydrophobicContact CZ3-CB 3.51Å; Q254-W294 HydrophobicContact CG-CH2 4.23Å; Q254-V354 CarbonylContact C-O 3.49Å; Q254-V354 VanDerWaalsContact CA-O 3.29Å; Q254-V354 WeakPolarHBondContact CA-O 3.43Å; Q254-R355 HydrophobicContact CB-CG 3.7Å; Q254-R355 HydrophobicContact CG-CG 4Å; Q254-R355 VanDerWaalsContact OE1-CZ 3.28Å
255I95.6Very high92.4Very high1 Ų139.8 Ų39.81%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-119123.1171.5-50-179.9000107.2A213 F215 V257 Y353 V354 V369 L371A213-I255 HydrophobicContact CB-CG2 4.13Å; F215-I255 HydrophobicContact CD1-CG1 4.05Å; F215-I255 HydrophobicContact CE1-CD1 3.76Å; F215-I255 HydrophobicContact CE1-CG1 3.63Å; F215-I255 HydrophobicContact CE2-CG2 4.35Å; F215-I255 HydrophobicContact CZ-CD1 3.97Å; F215-I255 HydrophobicContact CZ-CG1 4.02Å; F215-I255 HydrophobicContact CZ-CG2 4.21Å; I255-V257 HydrophobicContact CG2-CG1 3.95Å; I255-Y353 WeakPolarHBondContact O-CA 3.43Å; I255-V354 PolarHBondContact N-O 3.01Å; I255-V354 PolarHBondContact O-N 3.17Å; I255-V369 HydrophobicContact CD1-CB 4.19Å; I255-V369 HydrophobicContact CD1-CG1 3.7Å; I255-L371 HydrophobicContact CB-CD1 4.22Å; I255-L371 HydrophobicContact CD1-CD1 3.99Å; I255-L371 HydrophobicContact CD1-CG 4Å; I255-L371 HydrophobicContact CG2-CD1 4.2Å
256D94Very high92.5Very high18 Ų1833.8 Ų33.810%0.09617%0.174CC..EExtended strand (participates in β ladder)trans-94.4117.3162.2-178.1-2.7000107.5A213 R214 G258 R352 Y353A213-D256 CarbonylContact C-O 3.57Å; A213-D256 WeakPolarHBondContact CA-O 3.22Å; A213-D256 WeakPolarHBondContact CB-O 3.32Å; R214-D256 HydrophobicContact CB-CB 4.32Å; R214-D256 PolarHBondContact N-O 3.35Å; R214-D256 PolarHBondContact O-N 2.87Å; D256-G258 PolarHBondContact OD1-N 3.05Å; D256-R352 VanDerWaalsContact OD1-CG 3.3Å; D256-R352 WeakPolarHBondContact OD1-CG 3.35Å; D256-R352 IonicContact OD1-CZ 2.73Å; D256-R352 IonicContact OD1-NE 3.95Å; D256-R352 PolarHBondContact OD1-NE 3.36Å; D256-R352 IonicContact OD1-NH2 2.72Å; D256-R352 PolarHBondContact OD1-NH2 2.99Å; D256-R352 IonicContact OD2-CZ 3.19Å; D256-R352 IonicContact OD2-NE 3Å; D256-R352 PolarHBondContact OD2-NE 3.38Å; D256-R352 IonicContact OD2-NH2 3.94Å; D256-R352 PolarHBondContact OD2-NH2 3.11Å; D256-Y353 HydrophobicContact CB-CD1 3.71Å; D256-Y353 HydrophobicContact CB-CE1 3.59Å; D256-Y353 VanDerWaalsContact OD2-CE1 3.23Å; D256-Y353 WeakPolarHBondContact OD2-CE1 3.22Å
257V90.7Very high92.6Very high16 Ų1625.8 Ų25.810%0.09714%0.144CC..EExtended strand (participates in β ladder)trans-93.54.2-177.4-51.20000113.4I255 P259 T261 R352 L371I255-V257 HydrophobicContact CG2-CG1 3.95Å; V257-P259 WeakPolarHBondContact CG2-O 3.2Å; V257-T261 HydrophobicContact CG2-CG2 4.02Å; V257-T261 WeakPolarHBondContact CG2-OG1 3.09Å; V257-R352 VanDerWaalsContact CG2-O 3.31Å; V257-R352 WeakPolarHBondContact CG2-O 3.39Å; V257-R352 PolarHBondContact N-O 2.82Å; V257-L371 HydrophobicContact CG1-CD1 3.82Å
258G84.4Confident92.7Very high16 Ų1622.9 Ų22.917%0.16513%0.131CC..EExtended strand (participates in β ladder)trans91.8-111.1-179.200000112.4D256 R352D256-G258 PolarHBondContact OD1-N 3.05Å; G258-R352 WeakPolarHBondContact O-CD 3.42Å; G258-R352 WeakPolarHBondContact O-CG 3.43Å; G258-R352 PolarHBondContact O-NE 2.94Å
259P82.2Confident92.7Very high19 Ų1922.4 Ų22.412%0.12313%0.127CC..EExtended strand (participates in β ladder)trans-67.4169171.8-20.434.4000113.7V257 T261 F384 C393 L501V257-P259 WeakPolarHBondContact CG2-O 3.2Å; P259-T261 PolarHBondContact O-N 2.66Å; P259-F384 HydrophobicContact CB-CD1 4.4Å; P259-F384 HydrophobicContact CB-CE1 4.27Å; P259-C393 VanDerWaalsContact CB-O 3.25Å; P259-C393 WeakPolarHBondContact CB-O 3.46Å; P259-C393 WeakPolarHBondContact CG-O 3.08Å; P259-L501 HydrophobicContact CG-CD1 4.44Å; P259-L501 HydrophobicContact CG-CD2 4.26Å
260P84.5Confident92.7Very high3 Ų320.1 Ų20.12%0.01911%0.107CC..EExtended strand (participates in β ladder)trans-58.7123.9165.2-18.130.5000109.9I350 S381 F384P260-I350 HydrophobicContact CB-CG2 3.78Å; P260-S381 VanDerWaalsContact CG-OG 3.24Å; P260-S381 WeakPolarHBondContact CG-OG 3.31Å; P260-F384 HydrophobicContact CG-CD1 4.36Å; P260-F384 HydrophobicContact CG-CD2 3.72Å; P260-F384 HydrophobicContact CG-CE1 4.5Å; P260-F384 HydrophobicContact CG-CE2 3.86Å; P260-F384 HydrophobicContact CG-CG 4.01Å; P260-F384 HydrophobicContact CG-CZ 4.27Å
261T88.7Confident92.6Very high13 Ų1314.5 Ų14.58%0.088%0.076CC..EExtended strand (participates in β ladder)trans-123.2152.9177.155.70000109.9V257 P259 I263 I350 A351 C374V257-T261 HydrophobicContact CG2-CG2 4.02Å; V257-T261 WeakPolarHBondContact CG2-OG1 3.09Å; P259-T261 PolarHBondContact O-N 2.66Å; T261-I263 PolarHBondContact O-N 3.09Å; T261-I263 WeakPolarHBondContact OG1-CD1 3.35Å; T261-I350 WeakPolarHBondContact O-CA 3.44Å; T261-A351 PolarHBondContact N-O 3.48Å; T261-A351 PolarHBondContact O-N 3.13Å; T261-A351 PolarHBondContact OG1-O 3.23Å; T261-C374 WeakPolarHBondContact CA-O 3.46Å; T261-C374 VanDerWaalsContact CB-O 3.31Å; T261-C374 WeakPolarHBondContact CB-O 3.36Å
262L91.5Very high92.2Very high50 Ų5016 Ų1626%0.2629%0.094SC..EExtended strand (participates in β ladder)trans-81.6110.1172.6-178.766.6000108.2T264 P348 I350 G373 C374L262-T264 HydrophobicContact CD2-CG2 4.43Å; L262-T264 HydrophobicContact CG-CG2 4.3Å; L262-P348 HydrophobicContact CD1-CB 3.86Å; L262-P348 HydrophobicContact CG-CB 4.28Å; L262-I350 HydrophobicContact CD1-CG1 3.98Å; L262-G373 CarbonylContact O-C 3.52Å; L262-G373 WeakPolarHBondContact O-CA 3.35Å; L262-C374 PolarHBondContact N-O 3.37Å; L262-C374 PolarHBondContact O-N 3.01Å; L262-C374 VanDerWaalsContact O-N 3.09Å
263I94.1Very high91.7Very high1 Ų116.4 Ų16.41%0.00510%0.1CC..EExtended strand (participates in β ladder)trans-85.5119.4175.4-46.1-55.8000108.2I207 T261 L345 P348 F349 A351 V354 L371I207-I263 HydrophobicContact CD1-CD1 3.69Å; T261-I263 PolarHBondContact O-N 3.09Å; T261-I263 WeakPolarHBondContact OG1-CD1 3.35Å; I263-L345 HydrophobicContact CG2-CD1 4.07Å; I263-P348 VanDerWaalsContact O-CA 3.26Å; I263-P348 WeakPolarHBondContact O-CA 3.38Å; I263-P348 WeakPolarHBondContact O-CB 3.45Å; I263-F349 HydrophobicContact CB-CD2 4.14Å; I263-F349 HydrophobicContact CB-CE1 4.45Å; I263-F349 HydrophobicContact CB-CE2 3.77Å; I263-F349 HydrophobicContact CB-CZ 3.96Å; I263-F349 HydrophobicContact CG1-CD2 4.09Å; I263-F349 HydrophobicContact CG1-CE2 3.62Å; I263-F349 HydrophobicContact CG1-CZ 4.2Å; I263-F349 HydrophobicContact CG2-CE1 4.49Å; I263-F349 HydrophobicContact CG2-CE2 4.28Å; I263-F349 HydrophobicContact CG2-CZ 3.99Å; I263-F349 PolarHBondContact N-O 3.32Å; I263-F349 PolarHBondContact O-N 3.02Å; I263-F349 VanDerWaalsContact O-N 3.1Å; I263-A351 HydrophobicContact CG1-CB 4.17Å; I263-V354 HydrophobicContact CD1-CG2 4.3Å; I263-V354 HydrophobicContact CG1-CG2 4.13Å; I263-L371 HydrophobicContact CD1-CD1 4.45Å; I263-L371 HydrophobicContact CG2-CD2 4.44Å
264T94.5Very high91.1Very high5 Ų518.9 Ų18.93%0.03112%0.115CC..EExtended strand (participates in β ladder)trans-108.1-16.9-179.358.20000112.9V111 C203 L262 L345 P348 L372 G373V111-T264 HydrophobicContact CG1-CG2 3.95Å; C203-T264 HydrophobicContact CB-CG2 3.75Å; C203-T264 WeakPolarHBondContact O-CG2 3.44Å; C203-T264 PolarHBondContact O-OG1 3.14Å; L262-T264 HydrophobicContact CD2-CG2 4.43Å; L262-T264 HydrophobicContact CG-CG2 4.3Å; T264-L345 PolarHBondContact O-N 3Å; T264-P348 HydrophobicContact CG2-CB 4.26Å; T264-P348 HydrophobicContact CG2-CG 4.36Å; T264-L372 PolarHBondContact N-O 3.45Å; T264-L372 PolarHBondContact OG1-O 3.38Å; T264-G373 PolarHBondContact OG1-N 2.03Å
265G94.8Very high90.2Very high0 Ų027.8 Ų27.80%015%0.154CC..EExtended strand (participates in β ladder)trans-167.3172.5-177.300000114.2H343 L372G265-H343 CarbonylContact C-O 3.51Å; G265-H343 WeakPolarHBondContact CA-O 3.47Å; G265-L372 PolarHBondContact N-O 3.32Å; G265-L372 PolarHBondContact O-N 3.44Å
266V95.6Very high89.3Confident2 Ų233.5 Ų33.51%0.01218%0.184CC..EExtended strand (participates in β ladder)trans-139.3136.6176.2580000109.8F283 H343 I356 V369 G370 L371V266-F283 HydrophobicContact CG1-CE2 4.03Å; V266-F283 HydrophobicContact CG1-CZ 3.97Å; V266-F283 HydrophobicContact CG2-CE2 4.45Å; V266-H343 HydrophobicContact CG1-CB 3.99Å; V266-H343 PolarHBondContact N-O 3.1Å; V266-H343 PolarHBondContact O-N 3.27Å; V266-I356 HydrophobicContact CG2-CD1 3.86Å; V266-V369 HydrophobicContact CG2-CG1 4.17Å; V266-G370 WeakPolarHBondContact CA-O 3.08Å; V266-L371 HydrophobicContact CB-CD2 4.36Å; V266-L371 HydrophobicContact CG2-CD2 4.23Å
267I95.2Very high88.7Confident5 Ų535.2 Ų35.23%0.02620%0.197CC..EExtended strand (participates in β ladder)trans-113.1133.9176-48.1175.3000108.6I206 Y236 E340 I342 V369 G370 L372I206-I267 HydrophobicContact CD1-CD1 4.34Å; I206-I267 HydrophobicContact CG1-CD1 4.24Å; Y236-I267 HydrophobicContact CD2-CB 4.15Å; Y236-I267 HydrophobicContact CD2-CD1 4.31Å; Y236-I267 HydrophobicContact CD2-CG2 3.79Å; Y236-I267 HydrophobicContact CE2-CB 4.35Å; Y236-I267 HydrophobicContact CE2-CD1 4.14Å; Y236-I267 HydrophobicContact CE2-CG2 3.62Å; I267-E340 HydrophobicContact CG2-CG 3.82Å; I267-E340 WeakPolarHBondContact CG2-OE1 3.41Å; I267-I342 HydrophobicContact CG1-CG1 4.16Å; I267-I342 HydrophobicContact CG1-CG2 4.35Å; I267-I342 HydrophobicContact CG2-CG1 4.01Å; I267-V369 CarbonylContact O-C 3.45Å; I267-V369 VanDerWaalsContact O-CA 3.31Å; I267-V369 WeakPolarHBondContact O-CA 3.4Å; I267-G370 PolarHBondContact N-O 3.27Å; I267-G370 PolarHBondContact O-N 3.05Å; I267-L372 HydrophobicContact CD1-CD2 3.87Å; I267-L372 HydrophobicContact CD1-CG 4.26Å; I267-L372 HydrophobicContact CG1-CD2 4.37Å; I267-L372 HydrophobicContact CG1-CG 4.23Å
268L95.1Very high88.7Confident1 Ų135.4 Ų35.41%0.00520%0.197CC..EExtended strand (participates in β ladder)trans-121.1125.2176.1-172.579.7000110V280 F283 G333 N334 E340 R341 M367 V369L268-V280 HydrophobicContact CD2-CB 4.2Å; L268-F283 HydrophobicContact CB-CE1 4.4Å; L268-F283 HydrophobicContact CD2-CD1 3.95Å; L268-F283 HydrophobicContact CD2-CE1 3.98Å; L268-G333 VanDerWaalsContact CD2-CA 3.41Å; L268-N334 WeakPolarHBondContact CD2-OD1 3.01Å; L268-N334 WeakPolarHBondContact CG-OD1 3.04Å; L268-N334 PolarHBondContact O-ND2 2.78Å; L268-E340 CarbonylContact O-C 3.53Å; L268-E340 WeakPolarHBondContact O-CA 3.38Å; L268-R341 PolarHBondContact N-O 2.74Å; L268-R341 PolarHBondContact O-N 3.02Å; L268-M367 HydrophobicContact CD1-CB 3.78Å; L268-M367 HydrophobicContact CD1-CG 4.25Å; L268-M367 HydrophobicContact CD1-SD 3.47Å; L268-M367 WeakPolarHBondContact CD1-SD 3.4Å; L268-V369 HydrophobicContact CD1-CG2 4.18Å
269K93.8Very high89.2Confident34 Ų3435 Ų3515%0.14819%0.191CC..EExtended strand (participates in β ladder)trans-116.3151.9168.8-45.5177.694.5106.80111.3Y236 N334 T339 E340 R368Y236-K269 HydrophobicContact CD2-CD 3.7Å; Y236-K269 HydrophobicContact CD2-CG 3.97Å; Y236-K269 HydrophobicContact CE2-CD 3.5Å; Y236-K269 VanDerWaalsContact CE2-CD 3.5Å; Y236-K269 HydrophobicContact CE2-CG 3.87Å; Y236-K269 PolarHBondContact OH-NZ 2.72Å; K269-N334 VanDerWaalsContact C-OD1 3.24Å; K269-T339 WeakPolarHBondContact CA-O 3.25Å; K269-E340 VanDerWaalsContact CE-OE2 3.32Å; K269-E340 WeakPolarHBondContact CE-OE2 3.45Å; K269-E340 HydrophobicContact CG-CB 4.18Å; K269-E340 HydrophobicContact CG-CG 4.08Å; K269-E340 IonicContact NZ-OE1 2.67Å; K269-E340 IonicContact NZ-OE2 2.72Å; K269-E340 PolarHBondContact NZ-OE2 2.72Å; K269-R368 HydrophobicContact CB-CB 4.23Å; K269-R368 PolarHBondContact N-O 2.8Å; K269-R368 PolarHBondContact O-N 2.98Å
270S92.4Very high89.8Confident10 Ų1034 Ų347%0.0719%0.185CC..  trans-59.1169.4165.864.90000112.3N334 T339 R368S270-N334 PolarHBondContact N-OD1 3.17Å; S270-T339 PolarHBondContact N-O 2.96Å; S270-T339 VanDerWaalsContact N-O 3.07Å; S270-R368 PolarHBondContact O-NE 2.78Å; S270-R368 PolarHBondContact O-NH2 2.95Å
271R91.5Very high90.3Very high24 Ų2436 Ų369%0.09120%0.196CC..  trans-70.7131.2167.3178.7172.4179.5-163-4.2111.3S228 C229 A241 D273 V274 Q278 A366S228-R271 PolarHBondContact OG-NH2 2.89Å; C229-R271 PolarHBondContact SG-NH1 2.97Å; A241-R271 HydrophobicContact CB-CB 3.78Å; A241-R271 HydrophobicContact CB-CG 3.68Å; R271-D273 WeakPolarHBondContact CG-OD1 3.3Å; R271-D273 IonicContact CZ-OD1 3.4Å; R271-D273 IonicContact CZ-OD2 2.79Å; R271-D273 IonicContact NE-OD1 3.37Å; R271-D273 PolarHBondContact NE-OD1 2.85Å; R271-D273 IonicContact NE-OD2 3.12Å; R271-D273 IonicContact NH2-OD1 2.75Å; R271-D273 PolarHBondContact NH2-OD1 3.18Å; R271-D273 IonicContact NH2-OD2 3.29Å; R271-D273 PolarHBondContact NH2-OD2 2.67Å; R271-V274 HydrophobicContact CG-CG2 4.47Å; R271-Q278 HydrophobicContact CB-CB 4.24Å; R271-Q278 WeakPolarHBondContact CB-O 3.44Å; R271-Q278 PolarHBondContact N-O 3.36Å; R271-A366 HydrophobicContact CB-CB 3.95Å
272G87.6Confident90.6Very high42 Ų4240.9 Ų40.943%0.43321%0.214SC..SBendtrans-96.8-19.5-171.600000117.1N239 V274N239-G272 CarbonylContact O-C 3.52Å; N239-G272 WeakPolarHBondContact O-CA 3.39Å; N239-G272 PolarHBondContact O-N 3.08Å; G272-V274 VanDerWaalsContact C-N 3.33Å; G272-V274 PolarHBondContact O-N 3.33Å
273D87.6Confident90.8Very high64 Ų6438.5 Ų38.534%0.34220%0.201SC..SBendtrans-87.910.1-171.767.4-62.2000114.9S228 N239 R271S228-D273 WeakPolarHBondContact CB-OD2 3.34Å; S228-D273 PolarHBondContact OG-OD2 3.35Å; N239-D273 PolarHBondContact O-N 3.48Å; R271-D273 WeakPolarHBondContact CG-OD1 3.3Å; R271-D273 IonicContact CZ-OD1 3.4Å; R271-D273 IonicContact CZ-OD2 2.79Å; R271-D273 IonicContact NE-OD1 3.37Å; R271-D273 PolarHBondContact NE-OD1 2.85Å; R271-D273 IonicContact NE-OD2 3.12Å; R271-D273 IonicContact NH2-OD1 2.75Å; R271-D273 PolarHBondContact NH2-OD1 3.18Å; R271-D273 IonicContact NH2-OD2 3.29Å; R271-D273 PolarHBondContact NH2-OD2 2.67Å
274V83Confident90.9Very high51 Ų5141.1 Ų41.131%0.30921%0.212SC..  trans-138.2132.5-170.6-171.40000111.2R271 G272 N276R271-V274 HydrophobicContact CG-CG2 4.47Å; G272-V274 VanDerWaalsContact C-N 3.33Å; G272-V274 PolarHBondContact O-N 3.33Å; V274-N276 HydrophobicContact CG1-CB 4.42Å; V274-N276 PolarHBondContact O-N 3.49Å
275K78.2Confident90.9Very high208 Ų20841 Ų4190%0.90421%0.211SC*.SBendtrans-56.4-36.3176.4-67-171.5176.2-173.20113.4
276N76Confident90.9Very high122 Ų12241 Ų4165%0.65221%0.212SC*.SBendtrans-90.1105.2176.1-65.110000109.6V274 Q278V274-N276 HydrophobicContact CG1-CB 4.42Å; V274-N276 PolarHBondContact O-N 3.49Å; N276-Q278 PolarHBondContact O-N 3.01Å
277S81.5Confident90.8Very high53 Ų5343.3 Ų43.337%0.37122%0.221SC..  trans-55117.4-178.5-560000112.9
278Q91.2Very high90.6Very high20 Ų2043.1 Ų43.19%0.09322%0.22CC..  trans-106.5124.8169.2-70.7165.75.900108R271 N276 R364 A366R271-Q278 HydrophobicContact CB-CB 4.24Å; R271-Q278 WeakPolarHBondContact CB-O 3.44Å; R271-Q278 PolarHBondContact N-O 3.36Å; N276-Q278 PolarHBondContact O-N 3.01Å; Q278-R364 HydrophobicContact CG-CB 4.35Å; Q278-A366 HydrophobicContact CB-CB 3.9Å
279Y93.5Very high90.1Very high7 Ų746.3 Ų46.33%0.02724%0.237CC..EExtended strand (participates in β ladder)trans-160.1157.1-174.156.2-88.4000113.5T281 N334 E336 W361 R362 A366Y279-T281 HydrophobicContact CD2-CG2 3.78Å; Y279-T281 HydrophobicContact CE2-CG2 3.6Å; Y279-N334 HydrophobicContact CD2-CB 3.74Å; Y279-N334 WeakPolarHBondContact CD2-O 3.18Å; Y279-N334 HydrophobicContact CE2-CB 4.46Å; Y279-N334 VanDerWaalsContact CE2-O 3.3Å; Y279-N334 WeakPolarHBondContact CE2-O 3.37Å; Y279-N334 HydrophobicContact CG-CB 4.07Å; Y279-E336 PolarHBondContact OH-N 3.42Å; Y279-W361 CarbonylContact O-C 3.57Å; Y279-W361 VanDerWaalsContact O-CA 3.31Å; Y279-W361 WeakPolarHBondContact O-CA 3.27Å; Y279-W361 WeakPolarHBondContact O-CB 3.44Å; Y279-R362 HydrophobicContact CD2-CB 4.35Å; Y279-R362 HydrophobicContact CE1-CB 4.12Å; Y279-R362 HydrophobicContact CE1-CG 4.49Å; Y279-R362 HydrophobicContact CE2-CB 3.95Å; Y279-R362 VanDerWaalsContact CZ-CD 3.44Å; Y279-R362 PolarHBondContact O-N 3.19Å; Y279-R362 WeakPolarHBondContact OH-CD 3.49Å; Y279-R362 PolarHBondContact OH-NH1 2.99Å; Y279-A366 WeakPolarHBondContact CA-O 3.37Å
280V95.8Very high89.5Confident0 Ų048.1 Ų48.10%025%0.248CC..EExtended strand (participates in β ladder)trans-88.7131.8174.2176.70000108.8L268 R282 F283 G333 N334 P358 I360 I365 M367L268-V280 HydrophobicContact CD2-CB 4.2Å; V280-R282 VanDerWaalsContact CG1-O 3.26Å; V280-R282 WeakPolarHBondContact CG1-O 3.49Å; V280-F283 HydrophobicContact CG1-CB 4.11Å; V280-G333 CarbonylContact O-C 3.49Å; V280-G333 WeakPolarHBondContact O-CA 3.32Å; V280-N334 PolarHBondContact O-N 3.28Å; V280-P358 HydrophobicContact CB-CB 4.46Å; V280-P358 HydrophobicContact CG1-CB 3.79Å; V280-P358 HydrophobicContact CG2-CB 3.76Å; V280-I360 WeakPolarHBondContact CG1-O 3.38Å; V280-I365 HydrophobicContact CG2-CG2 4.46Å; V280-M367 HydrophobicContact CG2-CB 4.13Å; V280-M367 HydrophobicContact CG2-CG 4.17Å; V280-M367 HydrophobicContact CG2-SD 4.03Å
281T94.5Very high89.2Confident43 Ų4350.6 Ų50.626%0.26426%0.263SS..EExtended strand (participates in β ladder)trans-105.5-20.2-177.256.80000113.2Y279 G333 I360 W361 R362Y279-T281 HydrophobicContact CD2-CG2 3.78Å; Y279-T281 HydrophobicContact CE2-CG2 3.6Å; T281-G333 PolarHBondContact O-N 3.22Å; T281-I360 PolarHBondContact N-O 2.88Å; T281-I360 WeakPolarHBondContact OG1-CB 3.32Å; T281-I360 VanDerWaalsContact OG1-CG2 3.31Å; T281-I360 WeakPolarHBondContact OG1-CG2 3.5Å; T281-I360 PolarHBondContact OG1-O 2.86Å; T281-W361 PolarHBondContact OG1-N 3.1Å; T281-R362 HydrophobicContact CG2-CB 4.42Å
282R95.6Very high88.8Confident117 Ų11759.6 Ų59.644%0.44230%0.297SS..EExtended strand (participates in β ladder)trans-146.6144.3165.8-68.1-169.2178.7156.1-2.6110.8V280 I330 F331 V359 I360V280-R282 VanDerWaalsContact CG1-O 3.26Å; V280-R282 WeakPolarHBondContact CG1-O 3.49Å; R282-I330 HydrophobicContact CB-CG2 3.93Å; R282-I330 HydrophobicContact CG-CG2 4.33Å; R282-F331 CarbonylContact C-O 3.47Å; R282-F331 VanDerWaalsContact CA-O 3.24Å; R282-F331 WeakPolarHBondContact CA-O 3.48Å; R282-V359 HydrophobicContact CB-CB 4.4Å; R282-V359 PolarHBondContact O-N 2.67Å; R282-I360 HydrophobicContact CB-CB 4.18Å; R282-I360 HydrophobicContact CB-CD1 4.47Å; R282-I360 HydrophobicContact CB-CG1 4.14Å; R282-I360 HydrophobicContact CG-CD1 4.33Å; R282-I360 PolarHBondContact N-O 3.4Å; R282-I360 VanDerWaalsContact N-O 3.09Å; R282-I360 PolarHBondContact O-N 3.42Å; R282-I360 VanDerWaalsContact O-N 3.14Å
283F96.1Very high88.6Confident0 Ų062.4 Ų62.40%030%0.302CS..EExtended strand (participates in β ladder)trans-143.2160.4178.766.4-86.3000113V266 L268 V280 F331 H343 I356 H357V266-F283 HydrophobicContact CG1-CE2 4.03Å; V266-F283 HydrophobicContact CG1-CZ 3.97Å; V266-F283 HydrophobicContact CG2-CE2 4.45Å; L268-F283 HydrophobicContact CB-CE1 4.4Å; L268-F283 HydrophobicContact CD2-CD1 3.95Å; L268-F283 HydrophobicContact CD2-CE1 3.98Å; V280-F283 HydrophobicContact CG1-CB 4.11Å; F283-F331 HydrophobicContact CD1-CB 3.91Å; F283-F331 HydrophobicContact CD2-CB 3.98Å; F283-F331 HydrophobicContact CD2-CD2 4.15Å; F283-F331 HydrophobicContact CD2-CG 4.34Å; F283-F331 HydrophobicContact CE1-CB 3.51Å; F283-F331 HydrophobicContact CE1-CG 4.46Å; F283-F331 HydrophobicContact CE2-CB 3.6Å; F283-F331 AromaticContact CE2-CD2 3.81Å; F283-F331 HydrophobicContact CE2-CD2 3.81Å; F283-F331 AromaticContact CE2-CG 3.75Å; F283-F331 HydrophobicContact CE2-CG 3.75Å; F283-F331 HydrophobicContact CG-CB 4.13Å; F283-F331 HydrophobicContact CZ-CB 3.36Å; F283-F331 HydrophobicContact CZ-CD1 4.4Å; F283-F331 HydrophobicContact CZ-CD2 4.37Å; F283-F331 AromaticContact CZ-CG 3.83Å; F283-F331 HydrophobicContact CZ-CG 3.83Å; F283-F331 PolarHBondContact N-O 3.39Å; F283-F331 PolarHBondContact O-N 3.26Å; F283-H343 AromaticContact CZ-CD2 3.98Å; F283-I356 HydrophobicContact CB-CG2 4.01Å; F283-I356 HydrophobicContact CD2-CG2 3.68Å; F283-I356 HydrophobicContact CE2-CG2 4.36Å; F283-I356 HydrophobicContact CG-CG2 3.98Å; F283-H357 CarbonylContact C-O 3.56Å; F283-H357 WeakPolarHBondContact CA-O 3.01Å; F283-H357 WeakPolarHBondContact CB-O 3.33Å
284K95.4Very high88.7Confident55 Ų5562 Ų6224%0.23930%0.295CS..EExtended strand (participates in β ladder)trans-108.2157.3164-73.9-176.7177.3-173.50110.2F296 D328 I330 H357 V359K284-F296 HydrophobicContact CB-CD1 4.3Å; K284-F296 HydrophobicContact CB-CE1 4.36Å; K284-F296 HydrophobicContact CD-CD1 4.32Å; K284-F296 HydrophobicContact CD-CE1 4.35Å; K284-D328 HydrophobicContact CD-CB 3.97Å; K284-D328 IonicContact NZ-OD2 3.99Å; K284-D328 PolarHBondContact NZ-OD2 3.27Å; K284-I330 HydrophobicContact CG-CG1 4.18Å; K284-H357 HydrophobicContact CB-CB 4.25Å; K284-H357 PolarHBondContact N-O 2.94Å; K284-H357 PolarHBondContact O-N 3.05Å; K284-V359 HydrophobicContact CG-CG2 4.06Å
285L94.7Very high89.1Confident2 Ų265.5 Ų65.51%0.0130%0.304CS..EExtended strand (participates in β ladder)trans-116.2134.6177.8179.464.7000109.3F296 Y297 F331 L345 F349 V354 I356L285-F296 WeakPolarHBondContact O-CA 3.36Å; L285-Y297 HydrophobicContact CD2-CG 4.11Å; L285-Y297 PolarHBondContact O-N 3.47Å; L285-F331 HydrophobicContact CB-CD2 4.3Å; L285-F331 HydrophobicContact CB-CE2 3.68Å; L285-F331 HydrophobicContact CB-CZ 4.45Å; L285-F331 HydrophobicContact CD2-CE2 4.21Å; L285-F331 HydrophobicContact CD2-CZ 4.17Å; L285-L345 HydrophobicContact CD2-CD1 4.46Å; L285-L345 HydrophobicContact CD2-CD2 3.79Å; L285-F349 HydrophobicContact CD2-CE1 3.77Å; L285-F349 HydrophobicContact CD2-CZ 3.98Å; L285-F349 HydrophobicContact CG-CE1 4.47Å; L285-F349 HydrophobicContact CG-CZ 4.34Å; L285-V354 HydrophobicContact CD1-CG1 3.41Å; L285-V354 VanDerWaalsContact CD1-CG1 3.41Å; L285-I356 HydrophobicContact CD1-CD1 3.45Å; L285-I356 VanDerWaalsContact CD1-CD1 3.45Å
286S94.7Very high89.7Confident2 Ų259.2 Ų59.21%0.01428%0.277CS..EExtended strand (participates in β ladder)trans-137.3151.5168.7740000112Y295 V354 R355 H357S286-Y295 CarbonylContact C-O 3.47Å; S286-Y295 WeakPolarHBondContact CA-O 3.05Å; S286-Y295 VanDerWaalsContact CB-O 3.28Å; S286-Y295 WeakPolarHBondContact CB-O 3.3Å; S286-V354 CarbonylContact O-C 3.6Å; S286-R355 PolarHBondContact N-O 3.49Å; S286-R355 PolarHBondContact O-N 2.64Å; S286-H357 PolarHBondContact OG-NE2 3.11Å
287Y93.9Very high90.5Very high50 Ų5053.7 Ų53.720%0.19625%0.247CC..EExtended strand (participates in β ladder)trans-133.6158.7-176.360.9-85.8000113.1W294 Y295 F349 A351 Y353Y287-W294 WeakPolarHBondContact O-CA 3.18Å; Y287-Y295 WeakPolarHBondContact CD1-O 3.49Å; Y287-Y295 HydrophobicContact CE2-CD2 4.21Å; Y287-Y295 HydrophobicContact CE2-CG 4.35Å; Y287-Y295 PolarHBondContact N-O 3.11Å; Y287-Y295 PolarHBondContact O-N 3.23Å; Y287-F349 VanDerWaalsContact CB-CE2 3.41Å; Y287-F349 HydrophobicContact CD1-CD1 4.25Å; Y287-F349 AromaticContact CD1-CD2 3.91Å; Y287-F349 HydrophobicContact CD1-CD2 3.91Å; Y287-F349 HydrophobicContact CD1-CE1 4.15Å; Y287-F349 AromaticContact CD1-CE2 3.83Å; Y287-F349 HydrophobicContact CD1-CE2 3.83Å; Y287-F349 HydrophobicContact CD1-CG 4.13Å; Y287-F349 AromaticContact CD1-CZ 3.95Å; Y287-F349 HydrophobicContact CD1-CZ 3.95Å; Y287-F349 AromaticContact CD2-CD2 3.92Å; Y287-F349 HydrophobicContact CD2-CD2 3.92Å; Y287-F349 HydrophobicContact CD2-CE2 4.29Å; Y287-F349 HydrophobicContact CE1-CD1 4.37Å; Y287-F349 HydrophobicContact CE1-CD2 4.43Å; Y287-F349 HydrophobicContact CE1-CG 4.26Å; Y287-F349 HydrophobicContact CE2-CD2 4.43Å; Y287-F349 AromaticContact CG-CD2 3.64Å; Y287-F349 HydrophobicContact CG-CD2 3.64Å; Y287-F349 AromaticContact CG-CE2 3.59Å; Y287-F349 HydrophobicContact CG-CE2 3.59Å; Y287-F349 HydrophobicContact CG-CG 4.28Å; Y287-F349 HydrophobicContact CG-CZ 4.16Å; Y287-A351 HydrophobicContact CD2-CB 4.49Å; Y287-Y353 CarbonylContact C-O 3.45Å; Y287-Y353 VanDerWaalsContact CA-O 3.25Å; Y287-Y353 WeakPolarHBondContact CA-O 3.22Å
288S90.3Very high90.6Very high1 Ų154.4 Ų54.41%0.00724%0.243CC..EExtended strand (participates in β ladder)trans-154.1157.4179.6-177.90000110.9D290 T291 L293 R352 Y353S288-D290 PolarHBondContact OG-N 2.88Å; S288-D290 PolarHBondContact OG-OD1 2.77Å; S288-T291 WeakPolarHBondContact OG-CA 3.31Å; S288-T291 PolarHBondContact OG-N 3.3Å; S288-L293 WeakPolarHBondContact CB-O 3.37Å; S288-L293 PolarHBondContact OG-O 2.91Å; S288-R352 PolarHBondContact O-N 3.02Å; S288-Y353 PolarHBondContact N-O 2.78Å; S288-Y353 WeakPolarHBondContact O-CB 3.42Å; S288-Y353 PolarHBondContact O-N 2.78Å
289N85Confident89.5Confident68 Ų6856.8 Ų56.836%0.36426%0.256SS..SBendtrans-111.2-11.7169.9-75-42.8000113.2I350 A351 R352N289-I350 PolarHBondContact ND2-O 2.9Å; N289-A351 VanDerWaalsContact OD1-CA 3.27Å; N289-A351 WeakPolarHBondContact OD1-CA 3.38Å; N289-R352 PolarHBondContact OD1-N 2.93Å
290D80.7Confident87.8Confident72 Ų7260 Ų6039%0.38528%0.284SS..SBendtrans-131.32.1-174.175.6-14.7000114.8S288 R292 L293S288-D290 PolarHBondContact OG-N 2.88Å; S288-D290 PolarHBondContact OG-OD1 2.77Å; D290-R292 PolarHBondContact O-N 3.14Å; D290-R292 VanDerWaalsContact O-N 3.14Å; D290-R292 PolarHBondContact OD1-N 3.43Å; D290-L293 PolarHBondContact OD1-N 3.45Å
291T86.8Confident85.5Confident62 Ų6262.5 Ų62.538%0.3831%0.305SS..SBendtrans62.4-4.9-170.170.30000116.9S288 W294 Y353S288-T291 WeakPolarHBondContact OG-CA 3.31Å; S288-T291 PolarHBondContact OG-N 3.3Å; T291-W294 PolarHBondContact O-NE1 2.67Å; T291-Y353 HydrophobicContact CG2-CD1 3.85Å; T291-Y353 HydrophobicContact CG2-CD2 3.62Å; T291-Y353 HydrophobicContact CG2-CE1 3.61Å; T291-Y353 HydrophobicContact CG2-CE2 3.39Å; T291-Y353 HydrophobicContact CG2-CG 3.84Å
292R83.4Confident82.7Confident213 Ų21365.2 Ų65.280%0.80432%0.323SS*.SBendtrans-95.9-52.3-177.5-58.8174.4177.2-160.2-3.8110.6D290D290-R292 PolarHBondContact O-N 3.14Å; D290-R292 VanDerWaalsContact O-N 3.14Å; D290-R292 PolarHBondContact OD1-N 3.43Å
293L82.4Confident79.8Confident101 Ų10166.1 Ų66.153%0.52934%0.336SS..SBendtrans-93.4121.9176.9-64.4176.8000109.6S288 D290 Y295S288-L293 WeakPolarHBondContact CB-O 3.37Å; S288-L293 PolarHBondContact OG-O 2.91Å; D290-L293 PolarHBondContact OD1-N 3.45Å; L293-Y295 HydrophobicContact CB-CE2 4.16Å
294W90.7Very high76.8Confident55 Ų5570.1 Ų70.121%0.20836%0.358CS..  trans-119.1129.3180-73.688.2000110.6Q254 Y287 T291 R355Q254-W294 HydrophobicContact CG-CH2 4.23Å; Y287-W294 WeakPolarHBondContact O-CA 3.18Å; T291-W294 PolarHBondContact O-NE1 2.67Å; W294-R355 VanDerWaalsContact CE2-CZ 3.5Å; W294-R355 HydrophobicContact CE3-CG 4.41Å; W294-R355 HydrophobicContact CH2-CB 4.39Å; W294-R355 HydrophobicContact CH2-CG 3.6Å; W294-R355 HydrophobicContact CZ2-CG 4.38Å; W294-R355 VanDerWaalsContact CZ2-NE 3.35Å; W294-R355 HydrophobicContact CZ3-CB 3.92Å; W294-R355 HydrophobicContact CZ3-CG 3.63Å
295Y90.5Very high74.1Confident125 Ų12574 Ų7449%0.4939%0.388SS..EExtended strand (participates in β ladder)trans-111.8125.9178.2-58.2-84.7000109S286 Y287 L293S286-Y295 CarbonylContact C-O 3.47Å; S286-Y295 WeakPolarHBondContact CA-O 3.05Å; S286-Y295 VanDerWaalsContact CB-O 3.28Å; S286-Y295 WeakPolarHBondContact CB-O 3.3Å; Y287-Y295 WeakPolarHBondContact CD1-O 3.49Å; Y287-Y295 HydrophobicContact CE2-CD2 4.21Å; Y287-Y295 HydrophobicContact CE2-CG 4.35Å; Y287-Y295 PolarHBondContact N-O 3.11Å; Y287-Y295 PolarHBondContact O-N 3.23Å; L293-Y295 HydrophobicContact CB-CE2 4.16Å
296F92.1Very high71.4Confident76 Ų7684 Ų8433%0.33343%0.426SS..EExtended strand (participates in β ladder)trans-75.3135168.8-76.7-79.8000110K284 L285 K298 D328 H357K284-F296 HydrophobicContact CB-CD1 4.3Å; K284-F296 HydrophobicContact CB-CE1 4.36Å; K284-F296 HydrophobicContact CD-CD1 4.32Å; K284-F296 HydrophobicContact CD-CE1 4.35Å; L285-F296 WeakPolarHBondContact O-CA 3.36Å; F296-K298 WeakPolarHBondContact O-CG 2.97Å; F296-D328 HydrophobicContact CB-CB 3.93Å; F296-D328 WeakPolarHBondContact CB-OD1 3.45Å; F296-D328 HydrophobicContact CG-CB 4.41Å; F296-H357 AromaticContact CE1-CD2 3.81Å; F296-H357 AromaticContact CE1-CE1 4Å; F296-H357 AromaticContact CE1-NE2 3.66Å
297Y91.2Very high68.7Low5 Ų586.8 Ų86.82%0.0245%0.446CS..  trans-68.6140.3177.5172.8-85.4000110.8L285 D299 K329 F331 L345 A346 T347 F349L285-Y297 HydrophobicContact CD2-CG 4.11Å; L285-Y297 PolarHBondContact O-N 3.47Å; Y297-D299 VanDerWaalsContact CE1-OD1 3.23Å; Y297-D299 WeakPolarHBondContact CE1-OD1 3.31Å; Y297-D299 PolarHBondContact OH-OD1 3.23Å; Y297-K329 HydrophobicContact CD1-CB 3.77Å; Y297-K329 HydrophobicContact CD1-CG 4.19Å; Y297-K329 HydrophobicContact CE1-CB 4Å; Y297-K329 HydrophobicContact CE1-CG 4.07Å; Y297-K329 PolarHBondContact O-N 3.07Å; Y297-F331 AromaticContact CD1-CE2 3.79Å; Y297-F331 HydrophobicContact CD1-CE2 3.79Å; Y297-F331 AromaticContact CD1-CZ 3.48Å; Y297-F331 HydrophobicContact CD1-CZ 3.48Å; Y297-F331 VanDerWaalsContact CD1-CZ 3.48Å; Y297-F331 HydrophobicContact CE1-CE1 4.45Å; Y297-F331 HydrophobicContact CE1-CE2 4.32Å; Y297-F331 AromaticContact CE1-CZ 3.6Å; Y297-F331 HydrophobicContact CE1-CZ 3.6Å; Y297-F331 HydrophobicContact CG-CZ 4.41Å; Y297-L345 HydrophobicContact CD1-CD2 4.45Å; Y297-L345 HydrophobicContact CD2-CD2 4.28Å; Y297-L345 HydrophobicContact CE1-CD2 4.15Å; Y297-L345 HydrophobicContact CE2-CB 4.2Å; Y297-L345 HydrophobicContact CE2-CD1 4.49Å; Y297-L345 HydrophobicContact CE2-CD2 3.91Å; Y297-L345 HydrophobicContact CE2-CG 4.41Å; Y297-A346 PolarHBondContact OH-N 2.91Å; Y297-T347 WeakPolarHBondContact CE2-O 3.18Å; Y297-F349 AromaticContact CD2-CD1 3.68Å; Y297-F349 HydrophobicContact CD2-CD1 3.68Å; Y297-F349 AromaticContact CD2-CE1 3.74Å; Y297-F349 HydrophobicContact CD2-CE1 3.74Å; Y297-F349 HydrophobicContact CE2-CD1 4.21Å; Y297-F349 HydrophobicContact CE2-CE1 4.46Å; Y297-F349 HydrophobicContact CG-CE1 4.44Å
298K83.9Confident65.9Low68 Ų6890 Ų9030%0.29647%0.47SS..  trans-138145179.9-41.5-161.2-171.7-134.20107.7F296 K326 D328F296-K298 WeakPolarHBondContact O-CG 2.97Å; K298-K326 HydrophobicContact CD-CB 3.95Å; K298-K326 WeakPolarHBondContact CD-O 3.42Å; K298-K326 PolarHBondContact NZ-O 2.84Å; K298-D328 WeakPolarHBondContact CE-OD1 3.43Å; K298-D328 IonicContact NZ-OD1 2.72Å; K298-D328 PolarHBondContact NZ-OD1 2.93Å
299D68.2Low63.3Low70 Ų7095.7 Ų95.737%0.37451%0.505SS..SBendtrans-74.8141.6171.8-66.6-30.1000109.6Y297 K329Y297-D299 VanDerWaalsContact CE1-OD1 3.23Å; Y297-D299 WeakPolarHBondContact CE1-OD1 3.31Å; Y297-D299 PolarHBondContact OH-OD1 3.23Å; D299-K329 WeakPolarHBondContact OD2-CD 3.31Å; D299-K329 WeakPolarHBondContact OD2-CE 3.15Å; D299-K329 IonicContact OD2-NZ 3.5Å; D299-K329 PolarHBondContact OD2-NZ 3.47Å
300A58.8Low61.1Low74 Ų74102.9 Ų102.961%0.61253%0.527SS*.SBendtrans64.3135.5-166.800000114.4
301A47.3Very low59.3Low53 Ų53102 Ų10244%0.43853%0.526SS..PPolyproline II helixtrans-73.8153.9-164.600000113.8L303A301-L303 PolarHBondContact O-N 2.75Å
302P35.1Very low57.5Low100 Ų100106.4 Ų106.465%0.64954%0.54SS*.PPolyproline II helixtrans-58.4119.5140-4.822.3000107.1D304P302-D304 PolarHBondContact O-N 3.41Å
303L35.4Very low55.9Low136 Ų136102 Ų10271%0.71253%0.529SS*.PPolyproline II helixtrans-55.9138.2175.8-69.9164.8000109.9A301A301-L303 PolarHBondContact O-N 2.75Å
304D32.9Very low54.3Low84 Ų84104.8 Ų104.845%0.44953%0.533SS..  trans4.2118.3175.9-177.921000118.1P302 R306 S307P302-D304 PolarHBondContact O-N 3.41Å; D304-R306 VanDerWaalsContact CG-N 3.32Å; D304-R306 PolarHBondContact O-N 3.05Å; D304-R306 WeakPolarHBondContact OD1-CB 3.25Å; D304-R306 PolarHBondContact OD1-N 2.72Å; D304-R306 WeakPolarHBondContact OD2-CB 3.42Å; D304-S307 PolarHBondContact O-N 2.73Å; D304-S307 PolarHBondContact O-OG 3.48Å; D304-S307 PolarHBondContact OD2-N 3.22Å
305P38.7Very low52.3Low136 Ų136104.2 Ų104.288%0.88354%0.537SS*.THydrogen-bonded Turntrans-64.1-4.5171.728.9-35.4000114.6
306R38.4Very low50.7Low214 Ų214103.7 Ų103.781%0.80854%0.539SS*.THydrogen-bonded Turntrans-96.7-7167.6-56.3171.3172.8155.8-3.9113.9D304 T308D304-R306 VanDerWaalsContact CG-N 3.32Å; D304-R306 PolarHBondContact O-N 3.05Å; D304-R306 WeakPolarHBondContact OD1-CB 3.25Å; D304-R306 PolarHBondContact OD1-N 2.72Å; D304-R306 WeakPolarHBondContact OD2-CB 3.42Å; R306-T308 PolarHBondContact O-N 3.41Å
307S36.8Very low48.8Very low60 Ų60106.4 Ų106.442%0.4255%0.551SS.*  trans-78.666.6174.173.70000111.4D304 V309D304-S307 PolarHBondContact O-N 2.73Å; D304-S307 PolarHBondContact O-OG 3.48Å; D304-S307 PolarHBondContact OD2-N 3.22Å; S307-V309 PolarHBondContact O-N 3.4Å
308T36.2Very low46.8Very low116 Ų116110 Ų11071%0.71257%0.569SS**  trans-71-6.317147.90000113.1R306 W310R306-T308 PolarHBondContact O-N 3.41Å; T308-W310 VanDerWaalsContact C-N 3.29Å; T308-W310 PolarHBondContact O-N 2.87Å
309V34.3Very low45.3Very low122 Ų122114.7 Ų114.774%0.73959%0.589SS**  trans-72.783.1171-173.20000109.8S307 S311S307-V309 PolarHBondContact O-N 3.4Å; V309-S311 VanDerWaalsContact C-N 3.28Å; V309-S311 PolarHBondContact O-N 3.16Å
310W38.5Very low44.5Very low219 Ų219119.9 Ų119.983%0.8361%0.611SS**  trans-64.189.5162.9-79.879.3000109.5T308 F312T308-W310 VanDerWaalsContact C-N 3.29Å; T308-W310 PolarHBondContact O-N 2.87Å; W310-F312 PolarHBondContact O-N 2.97Å; W310-F312 VanDerWaalsContact O-N 3.12Å
311S43.5Very low44Very low52 Ų52119.3 Ų119.336%0.36460%0.602SS.*  trans-64.9112.8164.850.20000108.4V309 E313 W314V309-S311 VanDerWaalsContact C-N 3.28Å; V309-S311 PolarHBondContact O-N 3.16Å; S311-E313 PolarHBondContact O-N 2.82Å; S311-W314 PolarHBondContact O-N 3.07Å; S311-W314 VanDerWaalsContact OG-CD1 3.28Å
312F49.1Very low43.7Very low155 Ų155123.2 Ų123.268%0.6862%0.616SS**Hα-helixtrans-54.5-28.5-178.5-168.2-99.7000112.2W310 S315 Q316W310-F312 PolarHBondContact O-N 2.97Å; W310-F312 VanDerWaalsContact O-N 3.12Å; F312-S315 PolarHBondContact O-N 2.74Å; F312-S315 PolarHBondContact O-OG 2.63Å; F312-Q316 VanDerWaalsContact CE1-NE2 3.31Å; F312-Q316 PolarHBondContact O-N 2.85Å
313E48.9Very low44.1Very low121 Ų121126.7 Ų126.757%0.56563%0.629SS**Hα-helixtrans-68.1-37.5177-156.4-172.5145.800113.8S311 Q316 K317S311-E313 PolarHBondContact O-N 2.82Å; E313-Q316 PolarHBondContact O-N 2.87Å; E313-K317 HydrophobicContact CG-CD 4.47Å; E313-K317 PolarHBondContact O-N 2.9Å; E313-K317 IonicContact OE1-NZ 2.9Å; E313-K317 PolarHBondContact OE1-NZ 2.98Å
314W49.2Very low44.7Very low159 Ų159129.7 Ų129.760%0.60264%0.637SS**Hα-helixtrans-70.8-32.9176-93.584.4000112.2S311 Q316 M318S311-W314 PolarHBondContact O-N 3.07Å; S311-W314 VanDerWaalsContact OG-CD1 3.28Å; W314-Q316 VanDerWaalsContact C-N 3.29Å; W314-Q316 PolarHBondContact O-N 2.85Å; W314-M318 HydrophobicContact CE3-CE 3.9Å; W314-M318 HydrophobicContact CZ3-CE 3.67Å; W314-M318 WeakPolarHBondContact O-CB 3.44Å; W314-M318 VanDerWaalsContact O-CG 3.3Å; W314-M318 WeakPolarHBondContact O-CG 3.09Å; W314-M318 PolarHBondContact O-N 3.41Å; W314-M318 VanDerWaalsContact O-N 3.1Å
315S49.9Very low45.3Very low43 Ų43129.2 Ų129.230%0.30163%0.633SS.*Hα-helixtrans-74.1-20.9177.275.10000113F312F312-S315 PolarHBondContact O-N 2.74Å; F312-S315 PolarHBondContact O-OG 2.63Å
316Q55.4Low46.2Very low114 Ų114128.4 Ų128.453%0.53362%0.616SS.*Hα-helixtrans-80.1-51.8167.6-68.7-167.8-9.600111.7F312 E313 W314 M318 K319F312-Q316 VanDerWaalsContact CE1-NE2 3.31Å; F312-Q316 PolarHBondContact O-N 2.85Å; E313-Q316 PolarHBondContact O-N 2.87Å; W314-Q316 VanDerWaalsContact C-N 3.29Å; W314-Q316 PolarHBondContact O-N 2.85Å; Q316-M318 PolarHBondContact O-N 2.86Å; Q316-M318 VanDerWaalsContact O-N 3.12Å; Q316-K319 WeakPolarHBondContact O-CB 3.44Å; Q316-K319 PolarHBondContact O-N 3.4Å
317K53.1Low47.5Very low133 Ų133123.2 Ų123.258%0.57861%0.612SS**Hα-helixtrans-59.9-25.1-179.5-76.5173173.11680114.3E313 K319E313-K317 HydrophobicContact CG-CD 4.47Å; E313-K317 PolarHBondContact O-N 2.9Å; E313-K317 IonicContact OE1-NZ 2.9Å; E313-K317 PolarHBondContact OE1-NZ 2.98Å; K317-K319 VanDerWaalsContact C-N 3.33Å; K317-K319 PolarHBondContact O-N 3.08Å
318M50.2Low49.7Very low81 Ų81122 Ų12240%0.39960%0.601SS.*G310 helixtrans-70.3-21.6173.3-81-85.7160.600114.3W314 Q316 E320 I325W314-M318 HydrophobicContact CE3-CE 3.9Å; W314-M318 HydrophobicContact CZ3-CE 3.67Å; W314-M318 WeakPolarHBondContact O-CB 3.44Å; W314-M318 VanDerWaalsContact O-CG 3.3Å; W314-M318 WeakPolarHBondContact O-CG 3.09Å; W314-M318 PolarHBondContact O-N 3.41Å; W314-M318 VanDerWaalsContact O-N 3.1Å; Q316-M318 PolarHBondContact O-N 2.86Å; Q316-M318 VanDerWaalsContact O-N 3.12Å; M318-E320 VanDerWaalsContact C-N 3.31Å; M318-E320 PolarHBondContact O-N 3.42Å; M318-I325 VanDerWaalsContact O-CD1 3.3Å; M318-I325 WeakPolarHBondContact O-CD1 3.48Å; M318-I325 HydrophobicContact SD-CD1 4.2Å
319K50.8Low52.1Low166 Ų166120.1 Ų120.172%0.72258%0.583SS**G310 helixtrans-79-5.2-174.6-73.7-174.4173.1-1730115.6Q316 K317Q316-K319 WeakPolarHBondContact O-CB 3.44Å; Q316-K319 PolarHBondContact O-N 3.4Å; K317-K319 VanDerWaalsContact C-N 3.33Å; K317-K319 PolarHBondContact O-N 3.08Å
320E52.3Low54.8Low180 Ų180118.2 Ų118.284%0.84157%0.568SS**G310 helixtrans-108.59.5-176.1-62.2-177.1133.500113.2M318M318-E320 VanDerWaalsContact C-N 3.31Å; M318-E320 PolarHBondContact O-N 3.42Å
321S47.6Very low57.4Low61 Ų61108.1 Ų108.143%0.42753%0.53SS..  trans-126.335.3-177.463.80000113.7D323 K324S321-D323 PolarHBondContact O-N 3.49Å; S321-K324 PolarHBondContact O-N 3.19Å
322D41.5Very low59.7Low136 Ų136110.2 Ų110.273%0.72753%0.534SS*.THydrogen-bonded Turntrans-67.8-1.8-152.3-135.716.5000117.2
323D44.1Very low61.7Low172 Ų172103 Ų10392%0.9250%0.503SS*.THydrogen-bonded Turntrans-109.3-6.5-178.6-112.3-34000114.6S321S321-D323 PolarHBondContact O-N 3.49Å
324K47.8Very low63.8Low200 Ų20097.4 Ų97.487%0.8748%0.477SS*.SBendtrans-111.92.9179.9-111.2177.4-178.4174.90114.6S321 K326S321-K324 PolarHBondContact O-N 3.19Å; K324-K326 PolarHBondContact O-N 2.82Å; K324-K326 VanDerWaalsContact O-N 3.13Å
325I45.6Very low65.7Low74 Ų7492.8 Ų92.838%0.37946%0.464SS..SBendtrans-82.897.2-172.2-59.9178.1000111.2M318 S327M318-I325 VanDerWaalsContact O-CD1 3.3Å; M318-I325 WeakPolarHBondContact O-CD1 3.48Å; M318-I325 HydrophobicContact SD-CD1 4.2Å; I325-S327 PolarHBondContact O-N 3.15Å
326K56.3Low67.4Low119 Ų11997 Ų9752%0.51748%0.479SS..  trans60.648.4154.9-62.2178.8176.4175.10116.3K298 K324K298-K326 HydrophobicContact CD-CB 3.95Å; K298-K326 WeakPolarHBondContact CD-O 3.42Å; K298-K326 PolarHBondContact NZ-O 2.84Å; K324-K326 PolarHBondContact O-N 2.82Å; K324-K326 VanDerWaalsContact O-N 3.13Å
327S66.5Low68.9Low105 Ų105100 Ų10073%0.73449%0.494SS*.PPolyproline II helixtrans-60.2148.4156.359.80000111.2I325I325-S327 PolarHBondContact O-N 3.15Å
328D81.9Confident70.4Confident34 Ų3496.5 Ų96.518%0.18248%0.48CS..PPolyproline II helixtrans-68.3143.5179.3-39.2-47.5000111.9K284 F296 K298 I330K284-D328 HydrophobicContact CD-CB 3.97Å; K284-D328 IonicContact NZ-OD2 3.99Å; K284-D328 PolarHBondContact NZ-OD2 3.27Å; F296-D328 HydrophobicContact CB-CB 3.93Å; F296-D328 WeakPolarHBondContact CB-OD1 3.45Å; F296-D328 HydrophobicContact CG-CB 4.41Å; K298-D328 WeakPolarHBondContact CE-OD1 3.43Å; K298-D328 IonicContact NZ-OD1 2.72Å; K298-D328 PolarHBondContact NZ-OD1 2.93Å; D328-I330 PolarHBondContact O-N 2.85Å
329K87.6Confident72.1Confident76 Ų7696.5 Ų96.533%0.3349%0.485SS..PPolyproline II helixtrans-65.7121.117817962.1167.7-152.40110.5Y297 D299 F331Y297-K329 HydrophobicContact CD1-CB 3.77Å; Y297-K329 HydrophobicContact CD1-CG 4.19Å; Y297-K329 HydrophobicContact CE1-CB 4Å; Y297-K329 HydrophobicContact CE1-CG 4.07Å; Y297-K329 PolarHBondContact O-N 3.07Å; D299-K329 WeakPolarHBondContact OD2-CD 3.31Å; D299-K329 WeakPolarHBondContact OD2-CE 3.15Å; D299-K329 IonicContact OD2-NZ 3.5Å; D299-K329 PolarHBondContact OD2-NZ 3.47Å; K329-F331 HydrophobicContact CB-CE2 4.06Å; K329-F331 HydrophobicContact CB-CZ 4.4Å; K329-F331 HydrophobicContact CG-CD1 4.41Å; K329-F331 HydrophobicContact CG-CD2 4Å; K329-F331 HydrophobicContact CG-CE1 4.11Å; K329-F331 HydrophobicContact CG-CE2 3.64Å; K329-F331 HydrophobicContact CG-CG 4.38Å; K329-F331 HydrophobicContact CG-CZ 3.72Å
330I91.4Very high74Confident82 Ų8291.4 Ų91.442%0.42146%0.464SS..EExtended strand (participates in β ladder)trans-91.6124.5165.5-56.8177.3000107.8R282 K284 D328R282-I330 HydrophobicContact CB-CG2 3.93Å; R282-I330 HydrophobicContact CG-CG2 4.33Å; K284-I330 HydrophobicContact CG-CG1 4.18Å; D328-I330 PolarHBondContact O-N 2.85Å
331F93Very high75.9Confident7 Ų785.9 Ų85.93%0.03144%0.435CS..EExtended strand (participates in β ladder)trans-96.4146.5174.6-63.9-94.1000110.1R282 F283 L285 Y297 K329 H343 L345R282-F331 CarbonylContact C-O 3.47Å; R282-F331 VanDerWaalsContact CA-O 3.24Å; R282-F331 WeakPolarHBondContact CA-O 3.48Å; F283-F331 HydrophobicContact CD1-CB 3.91Å; F283-F331 HydrophobicContact CD2-CB 3.98Å; F283-F331 HydrophobicContact CD2-CD2 4.15Å; F283-F331 HydrophobicContact CD2-CG 4.34Å; F283-F331 HydrophobicContact CE1-CB 3.51Å; F283-F331 HydrophobicContact CE1-CG 4.46Å; F283-F331 HydrophobicContact CE2-CB 3.6Å; F283-F331 AromaticContact CE2-CD2 3.81Å; F283-F331 HydrophobicContact CE2-CD2 3.81Å; F283-F331 AromaticContact CE2-CG 3.75Å; F283-F331 HydrophobicContact CE2-CG 3.75Å; F283-F331 HydrophobicContact CG-CB 4.13Å; F283-F331 HydrophobicContact CZ-CB 3.36Å; F283-F331 HydrophobicContact CZ-CD1 4.4Å; F283-F331 HydrophobicContact CZ-CD2 4.37Å; F283-F331 AromaticContact CZ-CG 3.83Å; F283-F331 HydrophobicContact CZ-CG 3.83Å; F283-F331 PolarHBondContact N-O 3.39Å; F283-F331 PolarHBondContact O-N 3.26Å; L285-F331 HydrophobicContact CB-CD2 4.3Å; L285-F331 HydrophobicContact CB-CE2 3.68Å; L285-F331 HydrophobicContact CB-CZ 4.45Å; L285-F331 HydrophobicContact CD2-CE2 4.21Å; L285-F331 HydrophobicContact CD2-CZ 4.17Å; Y297-F331 AromaticContact CD1-CE2 3.79Å; Y297-F331 HydrophobicContact CD1-CE2 3.79Å; Y297-F331 AromaticContact CD1-CZ 3.48Å; Y297-F331 HydrophobicContact CD1-CZ 3.48Å; Y297-F331 VanDerWaalsContact CD1-CZ 3.48Å; Y297-F331 HydrophobicContact CE1-CE1 4.45Å; Y297-F331 HydrophobicContact CE1-CE2 4.32Å; Y297-F331 AromaticContact CE1-CZ 3.6Å; Y297-F331 HydrophobicContact CE1-CZ 3.6Å; Y297-F331 HydrophobicContact CG-CZ 4.41Å; K329-F331 HydrophobicContact CB-CE2 4.06Å; K329-F331 HydrophobicContact CB-CZ 4.4Å; K329-F331 HydrophobicContact CG-CD1 4.41Å; K329-F331 HydrophobicContact CG-CD2 4Å; K329-F331 HydrophobicContact CG-CE1 4.11Å; K329-F331 HydrophobicContact CG-CE2 3.64Å; K329-F331 HydrophobicContact CG-CG 4.38Å; K329-F331 HydrophobicContact CG-CZ 3.72Å; F331-H343 HydrophobicContact CD1-CB 3.94Å; F331-H343 AromaticContact CD1-CG 3.69Å; F331-H343 AromaticContact CD1-ND1 3.72Å; F331-H343 HydrophobicContact CE1-CB 4.16Å; F331-L345 HydrophobicContact CE1-CD2 4.06Å; F331-L345 HydrophobicContact CZ-CD2 3.8Å
332E92.3Very high78Confident96 Ų9685 Ų8545%0.44943%0.425SS..EExtended strand (participates in β ladder)trans-79138.5170.2-61.1-163.2139.200111.1R341 H343E332-R341 IonicContact OE2-CZ 2.75Å; E332-R341 IonicContact OE2-NH2 2.75Å; E332-R341 PolarHBondContact OE2-NH2 2.61Å; E332-H343 PolarHBondContact O-NE2 3.14Å
333G90.1Very high80.5Confident4 Ų480.3 Ų80.34%0.04140%0.399CS..  trans-94.1-146.9178.100000113.3L268 V280 T281 R341L268-G333 VanDerWaalsContact CD2-CA 3.41Å; V280-G333 CarbonylContact O-C 3.49Å; V280-G333 WeakPolarHBondContact O-CA 3.32Å; T281-G333 PolarHBondContact O-N 3.22Å; G333-R341 WeakPolarHBondContact O-CD 3.41Å; G333-R341 VanDerWaalsContact O-CG 3.32Å; G333-R341 WeakPolarHBondContact O-CG 3.37Å
334N92.2Very high82.8Confident3 Ų373.3 Ų73.32%0.01636%0.36CS..  trans-78.5160.6176.9-54.7114.7000111.6L268 K269 S270 Y279 V280 I338 T339 E340 R341L268-N334 WeakPolarHBondContact CD2-OD1 3.01Å; L268-N334 WeakPolarHBondContact CG-OD1 3.04Å; L268-N334 PolarHBondContact O-ND2 2.78Å; K269-N334 VanDerWaalsContact C-OD1 3.24Å; S270-N334 PolarHBondContact N-OD1 3.17Å; Y279-N334 HydrophobicContact CD2-CB 3.74Å; Y279-N334 WeakPolarHBondContact CD2-O 3.18Å; Y279-N334 HydrophobicContact CE2-CB 4.46Å; Y279-N334 VanDerWaalsContact CE2-O 3.3Å; Y279-N334 WeakPolarHBondContact CE2-O 3.37Å; Y279-N334 HydrophobicContact CG-CB 4.07Å; V280-N334 PolarHBondContact O-N 3.28Å; N334-I338 WeakPolarHBondContact CA-O 3.39Å; N334-I338 VanDerWaalsContact CB-O 3.31Å; N334-I338 WeakPolarHBondContact CB-O 3.47Å; N334-I338 PolarHBondContact ND2-O 2.83Å; N334-T339 VanDerWaalsContact ND2-C 3.3Å; N334-T339 PolarHBondContact ND2-O 3.42Å; N334-T339 VanDerWaalsContact ND2-O 3.16Å; N334-E340 WeakPolarHBondContact ND2-CA 3.44Å; N334-E340 PolarHBondContact ND2-N 2.71Å; N334-R341 PolarHBondContact ND2-N 3.27Å
335N89.8Confident84.8Confident62 Ų6264 Ų6433%0.33232%0.32SS..  trans-133.6-168.7169.473.434.4000110.5Q337 I338N335-Q337 VanDerWaalsContact C-N 3.3Å; N335-Q337 PolarHBondContact O-N 3.33Å; N335-Q337 PolarHBondContact OD1-N 2.83Å; N335-I338 PolarHBondContact N-O 3.08Å; N335-I338 VanDerWaalsContact N-O 3.11Å; N335-I338 WeakPolarHBondContact OD1-CB 3.46Å; N335-I338 PolarHBondContact OD1-N 2.81Å
336E86.7Confident86.7Confident132 Ų13263.8 Ų63.862%0.61733%0.328SS*.SBendtrans-67.8-30.8-175.7-45.6-135.5-167.600113.1Y279 R362Y279-E336 PolarHBondContact OH-N 3.42Å; E336-R362 IonicContact OE1-CZ 2.64Å; E336-R362 IonicContact OE1-NE 3.4Å; E336-R362 IonicContact OE1-NH1 2.77Å; E336-R362 PolarHBondContact OE1-NH1 2.75Å; E336-R362 IonicContact OE1-NH2 3.63Å; E336-R362 PolarHBondContact OE1-NH2 3.1Å; E336-R362 IonicContact OE2-CZ 3.97Å; E336-R362 IonicContact OE2-NH1 3.55Å; E336-R362 PolarHBondContact OE2-NH1 3.14Å; E336-R362 IonicContact OE2-NH2 3.02Å; E336-R362 PolarHBondContact OE2-NH2 3Å
337Q85.6Confident88.1Confident178 Ų17860.3 Ų60.383%0.83232%0.317SS*.SBendtrans-95.3-31.7-178.2-63.1167.6-15.500111.5N335N335-Q337 VanDerWaalsContact C-N 3.3Å; N335-Q337 PolarHBondContact O-N 3.33Å; N335-Q337 PolarHBondContact OD1-N 2.83Å
338I85Confident89.2Confident58 Ų5858.4 Ų58.430%0.29730%0.303SS..  trans-10985.6-171.3-57.5-178.6000108.9N334 N335 E340N334-I338 WeakPolarHBondContact CA-O 3.39Å; N334-I338 VanDerWaalsContact CB-O 3.31Å; N334-I338 WeakPolarHBondContact CB-O 3.47Å; N334-I338 PolarHBondContact ND2-O 2.83Å; N335-I338 PolarHBondContact N-O 3.08Å; N335-I338 VanDerWaalsContact N-O 3.11Å; N335-I338 WeakPolarHBondContact OD1-CB 3.46Å; N335-I338 PolarHBondContact OD1-N 2.81Å; I338-E340 WeakPolarHBondContact CG2-O 3.39Å; I338-E340 PolarHBondContact O-N 2.76Å
339T85.7Confident89.6Confident81 Ų8157.6 Ų57.650%0.49730%0.297SS..SBendtrans-73.9-12.2-179.657.40000113.8K269 S270 N334K269-T339 WeakPolarHBondContact CA-O 3.25Å; S270-T339 PolarHBondContact N-O 2.96Å; S270-T339 VanDerWaalsContact N-O 3.07Å; N334-T339 VanDerWaalsContact ND2-C 3.3Å; N334-T339 PolarHBondContact ND2-O 3.42Å; N334-T339 VanDerWaalsContact ND2-O 3.16Å
340E90.4Very high89.6Confident59 Ų5957.2 Ų57.228%0.27630%0.298SS..EExtended strand (participates in β ladder)trans-137.3130.5175.2175.3170174.900110.1Y236 I267 L268 K269 N334 I338Y236-E340 WeakPolarHBondContact CE2-OE1 3.47Å; Y236-E340 PolarHBondContact OH-OE1 3.14Å; Y236-E340 PolarHBondContact OH-OE2 3Å; I267-E340 HydrophobicContact CG2-CG 3.82Å; I267-E340 WeakPolarHBondContact CG2-OE1 3.41Å; L268-E340 CarbonylContact O-C 3.53Å; L268-E340 WeakPolarHBondContact O-CA 3.38Å; K269-E340 VanDerWaalsContact CE-OE2 3.32Å; K269-E340 WeakPolarHBondContact CE-OE2 3.45Å; K269-E340 HydrophobicContact CG-CB 4.18Å; K269-E340 HydrophobicContact CG-CG 4.08Å; K269-E340 IonicContact NZ-OE1 2.67Å; K269-E340 IonicContact NZ-OE2 2.72Å; K269-E340 PolarHBondContact NZ-OE2 2.72Å; N334-E340 WeakPolarHBondContact ND2-CA 3.44Å; N334-E340 PolarHBondContact ND2-N 2.71Å; I338-E340 WeakPolarHBondContact CG2-O 3.39Å; I338-E340 PolarHBondContact O-N 2.76Å
341R92Very high89.6Confident65 Ų6553.3 Ų53.325%0.24528%0.278CS..EExtended strand (participates in β ladder)trans-127.8120.4-178.8-162.281.1160.1146.8-5.1108.2L268 E332 G333 N334L268-R341 PolarHBondContact N-O 2.74Å; L268-R341 PolarHBondContact O-N 3.02Å; E332-R341 IonicContact OE2-CZ 2.75Å; E332-R341 IonicContact OE2-NH2 2.75Å; E332-R341 PolarHBondContact OE2-NH2 2.61Å; G333-R341 WeakPolarHBondContact O-CD 3.41Å; G333-R341 VanDerWaalsContact O-CG 3.32Å; G333-R341 WeakPolarHBondContact O-CG 3.37Å; N334-R341 PolarHBondContact ND2-N 3.27Å
342I92.4Very high89.5Confident42 Ų4255.8 Ų55.822%0.21529%0.287CS..EExtended strand (participates in β ladder)trans-102.1136.3177-55.5176.8000108.1W63 I267 Y344 L372W63-I342 HydrophobicContact CZ2-CB 4.34Å; I267-I342 HydrophobicContact CG1-CG1 4.16Å; I267-I342 HydrophobicContact CG1-CG2 4.35Å; I267-I342 HydrophobicContact CG2-CG1 4.01Å; I342-Y344 HydrophobicContact CG2-CE1 4.07Å; I342-Y344 HydrophobicContact CG2-CE2 4.17Å; I342-L372 HydrophobicContact CG2-CD1 4.21Å
343H93.3Very high89.6Confident38 Ų3852.7 Ų52.718%0.17627%0.272CS..EExtended strand (participates in β ladder)trans-125.1120.3168.9-68.6-87.8000109.7G265 V266 F283 F331 E332G265-H343 CarbonylContact C-O 3.51Å; G265-H343 WeakPolarHBondContact CA-O 3.47Å; V266-H343 HydrophobicContact CG1-CB 3.99Å; V266-H343 PolarHBondContact N-O 3.1Å; V266-H343 PolarHBondContact O-N 3.27Å; F283-H343 AromaticContact CZ-CD2 3.98Å; F331-H343 HydrophobicContact CD1-CB 3.94Å; F331-H343 AromaticContact CD1-CG 3.69Å; F331-H343 AromaticContact CD1-ND1 3.72Å; F331-H343 HydrophobicContact CE1-CB 4.16Å; E332-H343 PolarHBondContact O-NE2 3.14Å
344Y92.2Very high89.9Confident24 Ų2452.5 Ų52.59%0.09427%0.27CS..EExtended strand (participates in β ladder)trans-86.8132.5165.7-52.8-73.9000109W63 Q64 G110 V111 K204 I342 L372W63-Y344 AromaticContact CH2-CD2 3.9Å; W63-Y344 HydrophobicContact CH2-CD2 3.9Å; W63-Y344 AromaticContact CH2-CE2 3.61Å; W63-Y344 HydrophobicContact CH2-CE2 3.61Å; W63-Y344 HydrophobicContact CZ2-CE2 4.09Å; Q64-Y344 PolarHBondContact OE1-OH 3.36Å; G110-Y344 VanDerWaalsContact CA-CE2 3.44Å; G110-Y344 VanDerWaalsContact CA-CG 3.44Å; G110-Y344 WeakPolarHBondContact O-CB 3.3Å; G110-Y344 VanDerWaalsContact O-CG 3.32Å; V111-Y344 HydrophobicContact CG2-CD1 3.91Å; V111-Y344 HydrophobicContact CG2-CE1 4.28Å; K204-Y344 HydrophobicContact CG-CE1 4.46Å; I342-Y344 HydrophobicContact CG2-CE1 4.07Å; I342-Y344 HydrophobicContact CG2-CE2 4.17Å; Y344-L372 HydrophobicContact CD1-CD1 3.98Å; Y344-L372 HydrophobicContact CE1-CD1 3.58Å
345L91.3Very high90.1Very high6 Ų654.4 Ų54.43%0.03128%0.277CS..EExtended strand (participates in β ladder)trans-76.2135.8-176.6-59.7171.5000110.1I263 T264 L285 Y297 F331 T347 F349I263-L345 HydrophobicContact CG2-CD1 4.07Å; T264-L345 PolarHBondContact O-N 3Å; L285-L345 HydrophobicContact CD2-CD1 4.46Å; L285-L345 HydrophobicContact CD2-CD2 3.79Å; Y297-L345 HydrophobicContact CD1-CD2 4.45Å; Y297-L345 HydrophobicContact CD2-CD2 4.28Å; Y297-L345 HydrophobicContact CE1-CD2 4.15Å; Y297-L345 HydrophobicContact CE2-CB 4.2Å; Y297-L345 HydrophobicContact CE2-CD1 4.49Å; Y297-L345 HydrophobicContact CE2-CD2 3.91Å; Y297-L345 HydrophobicContact CE2-CG 4.41Å; F331-L345 HydrophobicContact CE1-CD2 4.06Å; F331-L345 HydrophobicContact CZ-CD2 3.8Å; L345-T347 VanDerWaalsContact C-N 3.29Å; L345-F349 HydrophobicContact CD1-CD1 3.76Å; L345-F349 HydrophobicContact CD1-CE1 3.4Å; L345-F349 VanDerWaalsContact CD1-CE1 3.4Å; L345-F349 HydrophobicContact CD1-CZ 4.26Å
346A84.7Confident90.5Very high68 Ų6851.4 Ų51.456%0.56226%0.261SS*.EExtended strand (participates in β ladder)trans-66.8-34.7175.700000111.6Y297Y297-A346 PolarHBondContact OH-N 2.91Å
347T85.3Confident90.9Very high46 Ų4646.3 Ų46.328%0.28224%0.237SC..EExtended strand (participates in β ladder)trans-125.995.7172.352.60000109.9Y297 L345Y297-T347 WeakPolarHBondContact CE2-O 3.18Å; L345-T347 VanDerWaalsContact C-N 3.29Å
348P89.8Confident91.5Very high66 Ų6637.8 Ų37.843%0.42920%0.197SC..EExtended strand (participates in β ladder)trans-51.9145.7172.7-29.537.7000112.6L262 I263 T264L262-P348 HydrophobicContact CD1-CB 3.86Å; L262-P348 HydrophobicContact CG-CB 4.28Å; I263-P348 VanDerWaalsContact O-CA 3.26Å; I263-P348 WeakPolarHBondContact O-CA 3.38Å; I263-P348 WeakPolarHBondContact O-CB 3.45Å; T264-P348 HydrophobicContact CG2-CB 4.26Å; T264-P348 HydrophobicContact CG2-CG 4.36Å
349F89.7Confident92Very high17 Ų1737.3 Ų37.38%0.07520%0.197CC..EExtended strand (participates in β ladder)trans-133153-176.662.6-100.7000112.5I263 L285 Y287 Y297 L345 A351 V354I263-F349 HydrophobicContact CB-CD2 4.14Å; I263-F349 HydrophobicContact CB-CE1 4.45Å; I263-F349 HydrophobicContact CB-CE2 3.77Å; I263-F349 HydrophobicContact CB-CZ 3.96Å; I263-F349 HydrophobicContact CG1-CD2 4.09Å; I263-F349 HydrophobicContact CG1-CE2 3.62Å; I263-F349 HydrophobicContact CG1-CZ 4.2Å; I263-F349 HydrophobicContact CG2-CE1 4.49Å; I263-F349 HydrophobicContact CG2-CE2 4.28Å; I263-F349 HydrophobicContact CG2-CZ 3.99Å; I263-F349 PolarHBondContact N-O 3.32Å; I263-F349 PolarHBondContact O-N 3.02Å; I263-F349 VanDerWaalsContact O-N 3.1Å; L285-F349 HydrophobicContact CD2-CE1 3.77Å; L285-F349 HydrophobicContact CD2-CZ 3.98Å; L285-F349 HydrophobicContact CG-CE1 4.47Å; L285-F349 HydrophobicContact CG-CZ 4.34Å; Y287-F349 VanDerWaalsContact CB-CE2 3.41Å; Y287-F349 HydrophobicContact CD1-CD1 4.25Å; Y287-F349 AromaticContact CD1-CD2 3.91Å; Y287-F349 HydrophobicContact CD1-CD2 3.91Å; Y287-F349 HydrophobicContact CD1-CE1 4.15Å; Y287-F349 AromaticContact CD1-CE2 3.83Å; Y287-F349 HydrophobicContact CD1-CE2 3.83Å; Y287-F349 HydrophobicContact CD1-CG 4.13Å; Y287-F349 AromaticContact CD1-CZ 3.95Å; Y287-F349 HydrophobicContact CD1-CZ 3.95Å; Y287-F349 AromaticContact CD2-CD2 3.92Å; Y287-F349 HydrophobicContact CD2-CD2 3.92Å; Y287-F349 HydrophobicContact CD2-CE2 4.29Å; Y287-F349 HydrophobicContact CE1-CD1 4.37Å; Y287-F349 HydrophobicContact CE1-CD2 4.43Å; Y287-F349 HydrophobicContact CE1-CG 4.26Å; Y287-F349 HydrophobicContact CE2-CD2 4.43Å; Y287-F349 AromaticContact CG-CD2 3.64Å; Y287-F349 HydrophobicContact CG-CD2 3.64Å; Y287-F349 AromaticContact CG-CE2 3.59Å; Y287-F349 HydrophobicContact CG-CE2 3.59Å; Y287-F349 HydrophobicContact CG-CG 4.28Å; Y287-F349 HydrophobicContact CG-CZ 4.16Å; Y297-F349 AromaticContact CD2-CD1 3.68Å; Y297-F349 HydrophobicContact CD2-CD1 3.68Å; Y297-F349 AromaticContact CD2-CE1 3.74Å; Y297-F349 HydrophobicContact CD2-CE1 3.74Å; Y297-F349 HydrophobicContact CE2-CD1 4.21Å; Y297-F349 HydrophobicContact CE2-CE1 4.46Å; Y297-F349 HydrophobicContact CG-CE1 4.44Å; L345-F349 HydrophobicContact CD1-CD1 3.76Å; L345-F349 HydrophobicContact CD1-CE1 3.4Å; L345-F349 VanDerWaalsContact CD1-CE1 3.4Å; L345-F349 HydrophobicContact CD1-CZ 4.26Å; F349-A351 HydrophobicContact CD2-CB 3.81Å; F349-A351 HydrophobicContact CE2-CB 3.7Å; F349-V354 HydrophobicContact CE2-CG2 4.33Å
350I89.4Confident92.4Very high67 Ų6737 Ų3734%0.34419%0.192SC..EExtended strand (participates in β ladder)trans-93.2119.6178.7-63.9161.3000109.7P260 T261 L262 N289 Q376P260-I350 HydrophobicContact CB-CG2 3.78Å; T261-I350 WeakPolarHBondContact O-CA 3.44Å; L262-I350 HydrophobicContact CD1-CG1 3.98Å; N289-I350 PolarHBondContact ND2-O 2.9Å; I350-Q376 HydrophobicContact CD1-CG 3.89Å; I350-Q376 HydrophobicContact CG1-CG 4.22Å; I350-Q376 HydrophobicContact CG2-CG 4.48Å
351A90.9Very high92.6Very high0 Ų037.3 Ų37.30%019%0.19CC..EExtended strand (participates in β ladder)trans-144.5151.4179.700000113.1T261 I263 Y287 N289 F349 V354T261-A351 PolarHBondContact N-O 3.48Å; T261-A351 PolarHBondContact O-N 3.13Å; T261-A351 PolarHBondContact OG1-O 3.23Å; I263-A351 HydrophobicContact CG1-CB 4.17Å; Y287-A351 HydrophobicContact CD2-CB 4.49Å; N289-A351 VanDerWaalsContact OD1-CA 3.27Å; N289-A351 WeakPolarHBondContact OD1-CA 3.38Å; F349-A351 HydrophobicContact CD2-CB 3.81Å; F349-A351 HydrophobicContact CE2-CB 3.7Å; A351-V354 HydrophobicContact CB-CG2 4.13Å
352R89.8Confident92.7Very high59 Ų5939 Ų3922%0.22320%0.196CC..EExtended strand (participates in β ladder)trans-92.9-43.4160.3170.9170.7-178.4168.32.1111.9D256 V257 G258 S288 N289D256-R352 VanDerWaalsContact OD1-CG 3.3Å; D256-R352 WeakPolarHBondContact OD1-CG 3.35Å; D256-R352 IonicContact OD1-CZ 2.73Å; D256-R352 IonicContact OD1-NE 3.95Å; D256-R352 PolarHBondContact OD1-NE 3.36Å; D256-R352 IonicContact OD1-NH2 2.72Å; D256-R352 PolarHBondContact OD1-NH2 2.99Å; D256-R352 IonicContact OD2-CZ 3.19Å; D256-R352 IonicContact OD2-NE 3Å; D256-R352 PolarHBondContact OD2-NE 3.38Å; D256-R352 IonicContact OD2-NH2 3.94Å; D256-R352 PolarHBondContact OD2-NH2 3.11Å; V257-R352 VanDerWaalsContact CG2-O 3.31Å; V257-R352 WeakPolarHBondContact CG2-O 3.39Å; V257-R352 PolarHBondContact N-O 2.82Å; G258-R352 WeakPolarHBondContact O-CD 3.42Å; G258-R352 WeakPolarHBondContact O-CG 3.43Å; G258-R352 PolarHBondContact O-NE 2.94Å; S288-R352 PolarHBondContact O-N 3.02Å; N289-R352 PolarHBondContact OD1-N 2.93Å
353Y94.1Very high92.7Very high31 Ų3141 Ų4112%0.12221%0.214CC..EExtended strand (participates in β ladder)trans-113.2130.8-174.7-59.1-79.6000110.5I255 D256 Y287 S288 T291I255-Y353 WeakPolarHBondContact O-CA 3.43Å; D256-Y353 HydrophobicContact CB-CD1 3.71Å; D256-Y353 HydrophobicContact CB-CE1 3.59Å; D256-Y353 VanDerWaalsContact OD2-CE1 3.23Å; D256-Y353 WeakPolarHBondContact OD2-CE1 3.22Å; Y287-Y353 CarbonylContact C-O 3.45Å; Y287-Y353 VanDerWaalsContact CA-O 3.25Å; Y287-Y353 WeakPolarHBondContact CA-O 3.22Å; S288-Y353 PolarHBondContact N-O 2.78Å; S288-Y353 WeakPolarHBondContact O-CB 3.42Å; S288-Y353 PolarHBondContact O-N 2.78Å; T291-Y353 HydrophobicContact CG2-CD1 3.85Å; T291-Y353 HydrophobicContact CG2-CD2 3.62Å; T291-Y353 HydrophobicContact CG2-CE1 3.61Å; T291-Y353 HydrophobicContact CG2-CE2 3.39Å; T291-Y353 HydrophobicContact CG2-CG 3.84Å
354V96.5Very high92.7Very high1 Ų144.7 Ų44.71%0.00623%0.227CC..EExtended strand (participates in β ladder)trans-128.6137.1178-176.20000109.2Q254 I255 I263 L285 S286 F349 A351 I356 L371Q254-V354 CarbonylContact C-O 3.49Å; Q254-V354 VanDerWaalsContact CA-O 3.29Å; Q254-V354 WeakPolarHBondContact CA-O 3.43Å; I255-V354 PolarHBondContact N-O 3.01Å; I255-V354 PolarHBondContact O-N 3.17Å; I263-V354 HydrophobicContact CD1-CG2 4.3Å; I263-V354 HydrophobicContact CG1-CG2 4.13Å; L285-V354 HydrophobicContact CD1-CG1 3.41Å; L285-V354 VanDerWaalsContact CD1-CG1 3.41Å; S286-V354 CarbonylContact O-C 3.6Å; F349-V354 HydrophobicContact CE2-CG2 4.33Å; A351-V354 HydrophobicContact CB-CG2 4.13Å; V354-I356 HydrophobicContact CG1-CD1 4.37Å; V354-L371 HydrophobicContact CB-CD1 3.96Å; V354-L371 HydrophobicContact CB-CD2 4.47Å; V354-L371 HydrophobicContact CG1-CD1 4.34Å; V354-L371 HydrophobicContact CG1-CD2 3.95Å; V354-L371 HydrophobicContact CG2-CD1 3.92Å
355R97.2Very high92.8Very high42 Ų4243.6 Ų43.616%0.15822%0.222CC..EExtended strand (participates in β ladder)trans-122.3132.8175.4-83.4175.2-174.5168.74.8111.1W252 L253 Q254 S286 W294W252-R355 HydrophobicContact CB-CB 4.46Å; W252-R355 HydrophobicContact CB-CG 4.4Å; W252-R355 HydrophobicContact CD2-CG 4.29Å; W252-R355 HydrophobicContact CE3-CG 4.03Å; W252-R355 HydrophobicContact CG-CG 4.47Å; L253-R355 CarbonylContact O-C 3.53Å; L253-R355 VanDerWaalsContact O-CA 3.29Å; L253-R355 WeakPolarHBondContact O-CA 3.29Å; Q254-R355 HydrophobicContact CB-CG 3.7Å; Q254-R355 HydrophobicContact CG-CG 4Å; Q254-R355 VanDerWaalsContact OE1-CZ 3.28Å; S286-R355 PolarHBondContact N-O 3.49Å; S286-R355 PolarHBondContact O-N 2.64Å; W294-R355 VanDerWaalsContact CE2-CZ 3.5Å; W294-R355 HydrophobicContact CE3-CG 4.41Å; W294-R355 HydrophobicContact CH2-CB 4.39Å; W294-R355 HydrophobicContact CH2-CG 3.6Å; W294-R355 HydrophobicContact CZ2-CG 4.38Å; W294-R355 VanDerWaalsContact CZ2-NE 3.35Å; W294-R355 HydrophobicContact CZ3-CB 3.92Å; W294-R355 HydrophobicContact CZ3-CG 3.63Å
356I97.2Very high93Very high0 Ų043.3 Ų43.30%022%0.221CC..EExtended strand (participates in β ladder)trans-102.4121.6170-49.6-50.4000108.6W252 L253 V266 F283 L285 V354 P358 M367 V369W252-I356 VanDerWaalsContact CA-O 3.31Å; W252-I356 WeakPolarHBondContact CA-O 3.45Å; L253-I356 PolarHBondContact N-O 2.99Å; L253-I356 PolarHBondContact O-N 3.42Å; V266-I356 HydrophobicContact CG2-CD1 3.86Å; F283-I356 HydrophobicContact CB-CG2 4.01Å; F283-I356 HydrophobicContact CD2-CG2 3.68Å; F283-I356 HydrophobicContact CE2-CG2 4.36Å; F283-I356 HydrophobicContact CG-CG2 3.98Å; L285-I356 HydrophobicContact CD1-CD1 3.45Å; L285-I356 VanDerWaalsContact CD1-CD1 3.45Å; V354-I356 HydrophobicContact CG1-CD1 4.37Å; I356-P358 WeakPolarHBondContact O-CD 3.14Å; I356-M367 HydrophobicContact CB-CE 3.88Å; I356-M367 HydrophobicContact CB-SD 4.41Å; I356-M367 HydrophobicContact CG2-CE 3.72Å; I356-M367 HydrophobicContact CG2-SD 3.81Å; I356-V369 HydrophobicContact CB-CG2 4.36Å; I356-V369 HydrophobicContact CD1-CG1 4.28Å; I356-V369 HydrophobicContact CG1-CB 4.41Å; I356-V369 HydrophobicContact CG1-CG1 3.69Å; I356-V369 HydrophobicContact CG1-CG2 3.86Å
357H97Very high93.4Very high24 Ų2440 Ų4011%0.11119%0.194CC..EExtended strand (participates in β ladder)trans-109.7103-177-57.2-105.8000109.8F283 K284 S286 F296 V359F283-H357 CarbonylContact C-O 3.56Å; F283-H357 WeakPolarHBondContact CA-O 3.01Å; F283-H357 WeakPolarHBondContact CB-O 3.33Å; K284-H357 HydrophobicContact CB-CB 4.25Å; K284-H357 PolarHBondContact N-O 2.94Å; K284-H357 PolarHBondContact O-N 3.05Å; S286-H357 PolarHBondContact OG-NE2 3.11Å; F296-H357 AromaticContact CE1-CD2 3.81Å; F296-H357 AromaticContact CE1-CE1 4Å; F296-H357 AromaticContact CE1-NE2 3.66Å; H357-V359 PolarHBondContact O-N 2.93Å
358P96.9Very high93.9Very high0 Ų039.2 Ų39.20%019%0.186CC..EExtended strand (participates in β ladder)trans-62.7125.7174.924.9-36.3000112.1W242 Q251 V280 I356 W361 I365 M367W242-P358 HydrophobicContact CH2-CG 4.45Å; W242-P358 HydrophobicContact CZ3-CG 4.42Å; Q251-P358 HydrophobicContact CB-CG 4.22Å; Q251-P358 WeakPolarHBondContact O-CD 3.33Å; V280-P358 HydrophobicContact CB-CB 4.46Å; V280-P358 HydrophobicContact CG1-CB 3.79Å; V280-P358 HydrophobicContact CG2-CB 3.76Å; I356-P358 WeakPolarHBondContact O-CD 3.14Å; P358-W361 HydrophobicContact CB-CE3 4.26Å; P358-I365 HydrophobicContact CB-CD1 4.5Å; P358-I365 HydrophobicContact CB-CG1 4.49Å; P358-I365 HydrophobicContact CB-CG2 4.16Å; P358-I365 HydrophobicContact CG-CD1 4.08Å; P358-I365 HydrophobicContact CG-CG1 4.45Å; P358-I365 HydrophobicContact CG-CG2 3.73Å; P358-M367 HydrophobicContact CG-CE 4.46Å
359V94.9Very high94.2Very high47 Ų4736 Ų3629%0.28517%0.165SC..EExtended strand (participates in β ladder)trans-103.1-40.5178.4-176.80000111.1R282 K284 H357 W361R282-V359 HydrophobicContact CB-CB 4.4Å; R282-V359 PolarHBondContact O-N 2.67Å; K284-V359 HydrophobicContact CG-CG2 4.06Å; H357-V359 PolarHBondContact O-N 2.93Å; V359-W361 WeakPolarHBondContact O-CZ3 3.28Å
360I95.7Very high94.4Very high76 Ų7635.3 Ų35.339%0.3916%0.162SC..EExtended strand (participates in β ladder)trans-137.8146.4175.1-44.6-176.8000108.3V280 T281 R282V280-I360 WeakPolarHBondContact CG1-O 3.38Å; T281-I360 PolarHBondContact N-O 2.88Å; T281-I360 WeakPolarHBondContact OG1-CB 3.32Å; T281-I360 VanDerWaalsContact OG1-CG2 3.31Å; T281-I360 WeakPolarHBondContact OG1-CG2 3.5Å; T281-I360 PolarHBondContact OG1-O 2.86Å; R282-I360 HydrophobicContact CB-CB 4.18Å; R282-I360 HydrophobicContact CB-CD1 4.47Å; R282-I360 HydrophobicContact CB-CG1 4.14Å; R282-I360 HydrophobicContact CG-CD1 4.33Å; R282-I360 PolarHBondContact N-O 3.4Å; R282-I360 VanDerWaalsContact N-O 3.09Å; R282-I360 PolarHBondContact O-N 3.42Å; R282-I360 VanDerWaalsContact O-N 3.14Å
361W95Very high94.8Very high65 Ų6532.1 Ų32.125%0.24615%0.146CC..EExtended strand (participates in β ladder)trans-149.5161.2-177.553.587000111.4Q247 Y279 T281 P358 V359 I365Q247-W361 HydrophobicContact CB-CZ2 4.27Å; Q247-W361 WeakPolarHBondContact O-CZ2 3.4Å; Y279-W361 CarbonylContact O-C 3.57Å; Y279-W361 VanDerWaalsContact O-CA 3.31Å; Y279-W361 WeakPolarHBondContact O-CA 3.27Å; Y279-W361 WeakPolarHBondContact O-CB 3.44Å; T281-W361 PolarHBondContact OG1-N 3.1Å; P358-W361 HydrophobicContact CB-CE3 4.26Å; V359-W361 WeakPolarHBondContact O-CZ3 3.28Å; W361-I365 HydrophobicContact CB-CG1 4.31Å; W361-I365 HydrophobicContact CD2-CD1 3.97Å; W361-I365 HydrophobicContact CD2-CG1 3.3Å; W361-I365 HydrophobicContact CE3-CD1 3.85Å; W361-I365 HydrophobicContact CE3-CG1 3.58Å; W361-I365 HydrophobicContact CG-CG1 3.62Å; W361-I365 HydrophobicContact CH2-CD1 3.97Å; W361-I365 HydrophobicContact CH2-CG1 4.38Å; W361-I365 HydrophobicContact CZ2-CD1 4.07Å; W361-I365 HydrophobicContact CZ2-CG1 4.16Å; W361-I365 HydrophobicContact CZ3-CD1 3.85Å; W361-I365 HydrophobicContact CZ3-CG1 4.11Å
362R94Very high95Very high99 Ų9932.4 Ų32.437%0.37415%0.147SC..EExtended strand (participates in β ladder)trans-107.8136.5172.2-169.7-175.3-178.8-158.59.5110.8Y279 T281 E336 R364Y279-R362 HydrophobicContact CD2-CB 4.35Å; Y279-R362 HydrophobicContact CE1-CB 4.12Å; Y279-R362 HydrophobicContact CE1-CG 4.49Å; Y279-R362 HydrophobicContact CE2-CB 3.95Å; Y279-R362 VanDerWaalsContact CZ-CD 3.44Å; Y279-R362 PolarHBondContact O-N 3.19Å; Y279-R362 WeakPolarHBondContact OH-CD 3.49Å; Y279-R362 PolarHBondContact OH-NH1 2.99Å; T281-R362 HydrophobicContact CG2-CB 4.42Å; E336-R362 IonicContact OE1-CZ 2.64Å; E336-R362 IonicContact OE1-NE 3.4Å; E336-R362 IonicContact OE1-NH1 2.77Å; E336-R362 PolarHBondContact OE1-NH1 2.75Å; E336-R362 IonicContact OE1-NH2 3.63Å; E336-R362 PolarHBondContact OE1-NH2 3.1Å; E336-R362 IonicContact OE2-CZ 3.97Å; E336-R362 IonicContact OE2-NH1 3.55Å; E336-R362 PolarHBondContact OE2-NH1 3.14Å; E336-R362 IonicContact OE2-NH2 3.02Å; E336-R362 PolarHBondContact OE2-NH2 3Å; R362-R364 PolarHBondContact O-N 2.72Å
363S92.4Very high95.1Very high84 Ų8429.6 Ų29.659%0.58714%0.137SC*.SBendtrans62.1-64.1-175.2-172.80000114.1
364R92.7Very high94.9Very high117 Ų11729.1 Ų29.144%0.44214%0.138SC..SBendtrans-152155174.9-78.5-167149.187.60.4111.6Q247 Q278 R362 A366Q247-R364 VanDerWaalsContact OE1-CB 3.24Å; Q278-R364 HydrophobicContact CG-CB 4.35Å; R362-R364 PolarHBondContact O-N 2.72Å; R364-A366 PolarHBondContact O-N 3.14Å
365I94.9Very high94.2Very high0 Ų035.9 Ų35.90%017%0.167CC..  trans-60.5102.2163.9-57.2175.8000108.7W242 C243 A244 D248 Q251 V280 P358 W361W242-I365 HydrophobicContact CE3-CG2 4.36Å; W242-I365 HydrophobicContact CH2-CG2 3.83Å; W242-I365 HydrophobicContact CZ3-CG2 3.49Å; W242-I365 VanDerWaalsContact CZ3-CG2 3.49Å; C243-I365 WeakPolarHBondContact CA-O 3.27Å; A244-I365 HydrophobicContact CB-CB 4Å; A244-I365 HydrophobicContact CB-CD1 4.34Å; A244-I365 HydrophobicContact CB-CG2 3.82Å; A244-I365 PolarHBondContact N-O 2.81Å; D248-I365 WeakPolarHBondContact O-CD1 3.05Å; Q251-I365 HydrophobicContact CB-CD1 4.21Å; Q251-I365 HydrophobicContact CG-CD1 4.01Å; V280-I365 HydrophobicContact CG2-CG2 4.46Å; P358-I365 HydrophobicContact CB-CD1 4.5Å; P358-I365 HydrophobicContact CB-CG1 4.49Å; P358-I365 HydrophobicContact CB-CG2 4.16Å; P358-I365 HydrophobicContact CG-CD1 4.08Å; P358-I365 HydrophobicContact CG-CG1 4.45Å; P358-I365 HydrophobicContact CG-CG2 3.73Å; W361-I365 HydrophobicContact CB-CG1 4.31Å; W361-I365 HydrophobicContact CD2-CD1 3.97Å; W361-I365 HydrophobicContact CD2-CG1 3.3Å; W361-I365 HydrophobicContact CE3-CD1 3.85Å; W361-I365 HydrophobicContact CE3-CG1 3.58Å; W361-I365 HydrophobicContact CG-CG1 3.62Å; W361-I365 HydrophobicContact CH2-CD1 3.97Å; W361-I365 HydrophobicContact CH2-CG1 4.38Å; W361-I365 HydrophobicContact CZ2-CD1 4.07Å; W361-I365 HydrophobicContact CZ2-CG1 4.16Å; W361-I365 HydrophobicContact CZ3-CD1 3.85Å; W361-I365 HydrophobicContact CZ3-CG1 4.11Å
366A93.7Very high93.2Very high0 Ų035 Ų350%017%0.165CC..EExtended strand (participates in β ladder)trans-144141.9160.900000109A241 W242 C243 R271 Q278 Y279 R364A241-A366 HydrophobicContact CB-CB 4.27Å; W242-A366 CarbonylContact O-C 3.56Å; W242-A366 WeakPolarHBondContact O-CA 3.43Å; C243-A366 HydrophobicContact CB-CB 4.08Å; R271-A366 HydrophobicContact CB-CB 3.95Å; Q278-A366 HydrophobicContact CB-CB 3.9Å; Y279-A366 WeakPolarHBondContact CA-O 3.37Å; R364-A366 PolarHBondContact O-N 3.14Å
367M94.8Very high91.8Very high0 Ų041.7 Ų41.70%019%0.194CC..EExtended strand (participates in β ladder)trans-157.6157.6177.454.1173.4170.100112.4W242 L253 L268 V280 I356 P358 V369W242-M367 HydrophobicContact CE3-CE 3.84Å; W242-M367 HydrophobicContact CE3-CG 3.89Å; W242-M367 HydrophobicContact CH2-CE 4.42Å; W242-M367 HydrophobicContact CZ3-CE 3.45Å; W242-M367 VanDerWaalsContact CZ3-CE 3.45Å; W242-M367 HydrophobicContact CZ3-CG 4.23Å; W242-M367 PolarHBondContact N-O 2.85Å; W242-M367 VanDerWaalsContact N-O 3.11Å; W242-M367 PolarHBondContact O-N 2.81Å; L253-M367 HydrophobicContact CB-CE 3.84Å; L268-M367 HydrophobicContact CD1-CB 3.78Å; L268-M367 HydrophobicContact CD1-CG 4.25Å; L268-M367 HydrophobicContact CD1-SD 3.47Å; L268-M367 WeakPolarHBondContact CD1-SD 3.4Å; V280-M367 HydrophobicContact CG2-CB 4.13Å; V280-M367 HydrophobicContact CG2-CG 4.17Å; V280-M367 HydrophobicContact CG2-SD 4.03Å; I356-M367 HydrophobicContact CB-CE 3.88Å; I356-M367 HydrophobicContact CB-SD 4.41Å; I356-M367 HydrophobicContact CG2-CE 3.72Å; I356-M367 HydrophobicContact CG2-SD 3.81Å; P358-M367 HydrophobicContact CG-CE 4.46Å; M367-V369 HydrophobicContact CG-CG2 4.29Å; M367-V369 HydrophobicContact SD-CG2 3.79Å
368R94.8Very high90.4Very high28 Ų2842.3 Ų42.311%0.10621%0.207CC..EExtended strand (participates in β ladder)trans-111.4142.7158.5-65168.9-77.2175.1-2.6108.4G234 S238 K240 A241 K269 S270G234-R368 CarbonylContact O-C 3.53Å; G234-R368 WeakPolarHBondContact O-CA 3.38Å; S238-R368 WeakPolarHBondContact O-CD 3.39Å; S238-R368 PolarHBondContact O-NH1 2.84Å; K240-R368 WeakPolarHBondContact O-CD 3.45Å; K240-R368 VanDerWaalsContact O-CG 3.31Å; K240-R368 WeakPolarHBondContact O-CG 3.42Å; A241-R368 HydrophobicContact CB-CG 4.41Å; K269-R368 HydrophobicContact CB-CB 4.23Å; K269-R368 PolarHBondContact N-O 2.8Å; K269-R368 PolarHBondContact O-N 2.98Å; S270-R368 PolarHBondContact O-NE 2.78Å; S270-R368 PolarHBondContact O-NH2 2.95Å
369V95.9Very high89Confident0 Ų047.5 Ų47.50%024%0.243CC..EExtended strand (participates in β ladder)trans-127.3134.3-176.5178.20000109.9G234 H235 Y236 L253 I255 V266 I267 L268 I356 M367G234-V369 PolarHBondContact O-N 2.7Å; H235-V369 CarbonylContact C-O 3.56Å; Y236-V369 PolarHBondContact N-O 3.3Å; L253-V369 HydrophobicContact CD2-CB 4.34Å; L253-V369 HydrophobicContact CD2-CG2 3.88Å; I255-V369 HydrophobicContact CD1-CB 4.19Å; I255-V369 HydrophobicContact CD1-CG1 3.7Å; V266-V369 HydrophobicContact CG2-CG1 4.17Å; I267-V369 CarbonylContact O-C 3.45Å; I267-V369 VanDerWaalsContact O-CA 3.31Å; I267-V369 WeakPolarHBondContact O-CA 3.4Å; L268-V369 HydrophobicContact CD1-CG2 4.18Å; I356-V369 HydrophobicContact CB-CG2 4.36Å; I356-V369 HydrophobicContact CD1-CG1 4.28Å; I356-V369 HydrophobicContact CG1-CB 4.41Å; I356-V369 HydrophobicContact CG1-CG1 3.69Å; I356-V369 HydrophobicContact CG1-CG2 3.86Å; M367-V369 HydrophobicContact CG-CG2 4.29Å; M367-V369 HydrophobicContact SD-CG2 3.79Å
370G94.7Very high87.8Confident1 Ų146.7 Ų46.71%0.0124%0.239CC..EExtended strand (participates in β ladder)trans-115.6154.1162.200000109.9V266 I267V266-G370 WeakPolarHBondContact CA-O 3.08Å; I267-G370 PolarHBondContact N-O 3.27Å; I267-G370 PolarHBondContact O-N 3.05Å
371L96.5Very high86.3Confident0 Ų044.8 Ų44.80%023%0.233CC..EExtended strand (participates in β ladder)trans-112.6145.8167.9-63.2174.2000107.9I206 I207 I255 V257 I263 V266 V354I206-L371 CarbonylContact C-O 3.54Å; I206-L371 WeakPolarHBondContact CA-O 3.42Å; I207-L371 HydrophobicContact CD1-CB 4.5Å; I207-L371 HydrophobicContact CG1-CB 3.82Å; I207-L371 PolarHBondContact N-O 2.91Å; I207-L371 PolarHBondContact O-N 2.82Å; I255-L371 HydrophobicContact CB-CD1 4.22Å; I255-L371 HydrophobicContact CD1-CD1 3.99Å; I255-L371 HydrophobicContact CD1-CG 4Å; I255-L371 HydrophobicContact CG2-CD1 4.2Å; V257-L371 HydrophobicContact CG1-CD1 3.82Å; I263-L371 HydrophobicContact CD1-CD1 4.45Å; I263-L371 HydrophobicContact CG2-CD2 4.44Å; V266-L371 HydrophobicContact CB-CD2 4.36Å; V266-L371 HydrophobicContact CG2-CD2 4.23Å; V354-L371 HydrophobicContact CB-CD1 3.96Å; V354-L371 HydrophobicContact CB-CD2 4.47Å; V354-L371 HydrophobicContact CG1-CD1 4.34Å; V354-L371 HydrophobicContact CG1-CD2 3.95Å; V354-L371 HydrophobicContact CG2-CD1 3.92Å
372L95.5Very high84.8Confident7 Ų745.2 Ų45.24%0.03725%0.25CS..EExtended strand (participates in β ladder)trans-104.5142.5168.7-62.2-176.9000108.9K204 Q205 I206 T264 G265 I267 I342 Y344K204-L372 WeakPolarHBondContact O-CD2 3.32Å; Q205-L372 WeakPolarHBondContact O-CA 3.04Å; I206-L372 HydrophobicContact CB-CD2 4.36Å; I206-L372 HydrophobicContact CG1-CD2 3.75Å; T264-L372 PolarHBondContact N-O 3.45Å; T264-L372 PolarHBondContact OG1-O 3.38Å; G265-L372 PolarHBondContact N-O 3.32Å; G265-L372 PolarHBondContact O-N 3.44Å; I267-L372 HydrophobicContact CD1-CD2 3.87Å; I267-L372 HydrophobicContact CD1-CG 4.26Å; I267-L372 HydrophobicContact CG1-CD2 4.37Å; I267-L372 HydrophobicContact CG1-CG 4.23Å; I342-L372 HydrophobicContact CG2-CD1 4.21Å; Y344-L372 HydrophobicContact CD1-CD1 3.98Å; Y344-L372 HydrophobicContact CE1-CD1 3.58Å
373G93.4Very high83.2Confident0 Ų041.1 Ų41.10%024%0.239CC..EExtended strand (participates in β ladder)trans167.4-161.6179.700000115.1C203 Q205 L262 T264C203-G373 WeakPolarHBondContact CA-O 3.08Å; C203-G373 WeakPolarHBondContact O-CA 3.31Å; C203-G373 PolarHBondContact O-N 3.4Å; Q205-G373 PolarHBondContact O-N 3.32Å; L262-G373 CarbonylContact O-C 3.52Å; L262-G373 WeakPolarHBondContact O-CA 3.35Å; T264-G373 PolarHBondContact OG1-N 2.03Å
374C90Very high82Confident21 Ų2138.5 Ų38.514%0.14222%0.217CC..EExtended strand (participates in β ladder)trans-155.6167.5179.953.10000112.2C203 T261 L262 Q376C203-C374 HydrophobicContact CB-CB 3.68Å; C203-C374 WeakPolarHBondContact CB-SG 3.28Å; C203-C374 WeakPolarHBondContact SG-CB 3.27Å; C203-C374 CovalentContact SG-SG 2.03Å; C203-C374 PolarHBondContact SG-SG 2.93Å; T261-C374 WeakPolarHBondContact CA-O 3.46Å; T261-C374 VanDerWaalsContact CB-O 3.31Å; T261-C374 WeakPolarHBondContact CB-O 3.36Å; L262-C374 PolarHBondContact N-O 3.37Å; L262-C374 PolarHBondContact O-N 3.01Å; L262-C374 VanDerWaalsContact O-N 3.09Å; C374-Q376 PolarHBondContact O-N 3.49Å
375K81.7Confident80.6Confident143 Ų14337 Ų3762%0.62221%0.214SC*.EExtended strand (participates in β ladder)trans-57.9132166.5-68.4172.9170.7-170.30109.5K377 S392K375-K377 PolarHBondContact O-N 2.59Å; K375-S392 PolarHBondContact NZ-OG 2.84Å
376Q76.2Confident79.3Confident24 Ų2439.6 Ų39.611%0.11222%0.224CC..PPolyproline II helixtrans-64.5123.1178.4-170.1-156.6-2800110.6I350 C374 S379I350-Q376 HydrophobicContact CD1-CG 3.89Å; I350-Q376 HydrophobicContact CG1-CG 4.22Å; I350-Q376 HydrophobicContact CG2-CG 4.48Å; C374-Q376 PolarHBondContact O-N 3.49Å; Q376-S379 PolarHBondContact NE2-O 3.02Å
377K68Low77.9Confident139 Ų13944.2 Ų44.260%0.60425%0.247SC*.PPolyproline II helixtrans-82.3147.4164.1-62.2-170.9-176.8-171.20109.7E46 K375E46-K377 IonicContact OE1-NZ 3.78Å; E46-K377 PolarHBondContact OE1-NZ 2.72Å; K375-K377 PolarHBondContact O-N 2.59Å
378G67.5Low76.5Confident38 Ų3848 Ų4839%0.39227%0.267SS..SBendtrans99.4-155.3177.300000114.9
379S66.1Low75Confident108 Ų10853.6 Ų53.676%0.75530%0.299SS*.SBendtrans-72.1127.6-174.9-50.60000112.7Q376Q376-S379 PolarHBondContact NE2-O 3.02Å
380C69.2Low73.3Confident31 Ų3159.9 Ų59.921%0.20933%0.329CS..PPolyproline II helixtrans-71.6145178.8-58.90000112.7F384 C393C380-F384 HydrophobicContact CB-CB 3.93Å; C380-C393 WeakPolarHBondContact CA-SG 3.08Å; C380-C393 HydrophobicContact CB-CB 3.82Å; C380-C393 WeakPolarHBondContact CB-SG 3.41Å; C380-C393 WeakPolarHBondContact SG-CA 3.42Å; C380-C393 WeakPolarHBondContact SG-CB 3.47Å; C380-C393 CovalentContact SG-SG 2.04Å; C380-C393 PolarHBondContact SG-SG 2.95Å
381S66.1Low71.7Confident36 Ų3661.3 Ų61.325%0.25234%0.339SS..PPolyproline II helixtrans-65.5149171.664.90000111.3P260 G383 F384P260-S381 VanDerWaalsContact CG-OG 3.24Å; P260-S381 WeakPolarHBondContact CG-OG 3.31Å; S381-G383 PolarHBondContact O-N 2.98Å; S381-F384 WeakPolarHBondContact O-CB 3.49Å; S381-F384 PolarHBondContact O-N 2.75Å
382A63.7Low70.1Confident74 Ų7462.8 Ų62.861%0.61235%0.349SS*.THydrogen-bonded Turntrans-53.6131.6178.900000112Y399A382-Y399 HydrophobicContact CB-CE2 3.89Å; A382-Y399 WeakPolarHBondContact CB-OH 3.44Å
383G58.7Low68.7Low13 Ų1362.5 Ų62.513%0.13435%0.348CS..THydrogen-bonded Turntrans101.9-8.6-164.200000114.4S381 N396 Y399S381-G383 PolarHBondContact O-N 2.98Å; G383-N396 PolarHBondContact O-N 3.41Å; G383-Y399 VanDerWaalsContact CA-CG 3.47Å
384F68Low67.4Low28 Ų2863.3 Ų63.312%0.12335%0.352CS..EExtended strand (participates in β ladder)trans-132.6149.9176.3-60.5-98.1000110.2P259 P260 C380 S381 C393 V394 P395P259-F384 HydrophobicContact CB-CD1 4.4Å; P259-F384 HydrophobicContact CB-CE1 4.27Å; P260-F384 HydrophobicContact CG-CD1 4.36Å; P260-F384 HydrophobicContact CG-CD2 3.72Å; P260-F384 HydrophobicContact CG-CE1 4.5Å; P260-F384 HydrophobicContact CG-CE2 3.86Å; P260-F384 HydrophobicContact CG-CG 4.01Å; P260-F384 HydrophobicContact CG-CZ 4.27Å; C380-F384 HydrophobicContact CB-CB 3.93Å; S381-F384 WeakPolarHBondContact O-CB 3.49Å; S381-F384 PolarHBondContact O-N 2.75Å; F384-C393 HydrophobicContact CB-CB 4.12Å; F384-V394 CarbonylContact C-O 3.59Å; F384-V394 WeakPolarHBondContact CA-O 3.47Å; F384-V394 WeakPolarHBondContact CB-O 3.47Å; F384-P395 VanDerWaalsContact CD1-CA 3.42Å; F384-P395 HydrophobicContact CD1-CB 3.93Å; F384-P395 HydrophobicContact CE1-CB 3.68Å; F384-P395 HydrophobicContact CE1-CG 4.42Å; F384-P395 HydrophobicContact CZ-CB 4.47Å
385F63.3Low66Low86 Ų8662.9 Ų62.938%0.37735%0.349SS..EExtended strand (participates in β ladder)trans-125.5167.1172.873.5-73.6000109.6I387 V394 N396F385-I387 HydrophobicContact CE2-CG1 3.98Å; F385-V394 HydrophobicContact CD1-CB 4.29Å; F385-V394 HydrophobicContact CD1-CG1 4.37Å; F385-V394 VanDerWaalsContact CD1-O 3.25Å; F385-V394 WeakPolarHBondContact CD1-O 3.3Å; F385-V394 HydrophobicContact CE1-CB 4.02Å; F385-V394 HydrophobicContact CE1-CG1 3.64Å; F385-V394 HydrophobicContact CZ-CB 4.3Å; F385-V394 HydrophobicContact CZ-CG1 3.86Å; F385-V394 PolarHBondContact N-O 3.19Å; F385-V394 PolarHBondContact O-N 2.92Å; F385-N396 HydrophobicContact CD1-CB 3.83Å
386R66.6Low65.2Low55 Ų5559 Ų5921%0.20834%0.335CS..EExtended strand (participates in β ladder)trans-115.7142.1176-136.8179.5176.1-152.3-13.3108.5N388 N389 E390 S391R386-N388 WeakPolarHBondContact CD-O 3.4Å; R386-N388 WeakPolarHBondContact CG-O 3.32Å; R386-N388 PolarHBondContact NE-O 2.92Å; R386-N389 VanDerWaalsContact CZ-C 3.4Å; R386-N389 VanDerWaalsContact NH1-C 3.29Å; R386-N389 PolarHBondContact NH1-O 2.8Å; R386-N389 VanDerWaalsContact NH2-C 3.28Å; R386-N389 PolarHBondContact NH2-O 3.29Å; R386-E390 VanDerWaalsContact NH2-C 3.33Å; R386-E390 PolarHBondContact NH2-O 3.31Å; R386-S391 VanDerWaalsContact CZ-O 3.27Å; R386-S391 PolarHBondContact NE-O 2.93Å; R386-S391 PolarHBondContact NH2-O 2.77Å
387I65.3Low64.4Low96 Ų9659.3 Ų59.349%0.49234%0.338SS..SBendtrans-85.2-40.2-179.4-61.2176.6000110F385 S391 V394F385-I387 HydrophobicContact CE2-CG1 3.98Å; I387-S391 PolarHBondContact N-OG 2.86Å; I387-V394 HydrophobicContact CD1-CG2 4.06Å; I387-V394 HydrophobicContact CG1-CG2 4.23Å
388N65.1Low63.6Low80 Ų8055.4 Ų55.443%0.42833%0.331SS..SBendtrans-151.1179.8171.968.710.4000110.4R386 E390 S391R386-N388 WeakPolarHBondContact CD-O 3.4Å; R386-N388 WeakPolarHBondContact CG-O 3.32Å; R386-N388 PolarHBondContact NE-O 2.92Å; N388-E390 PolarHBondContact O-N 2.82Å; N388-E390 VanDerWaalsContact O-N 3.14Å; N388-E390 PolarHBondContact OD1-N 2.93Å; N388-E390 VanDerWaalsContact OD1-N 3.13Å; N388-S391 PolarHBondContact N-OG 2.85Å; N388-S391 PolarHBondContact O-OG 2.75Å; N388-S391 WeakPolarHBondContact OD1-CB 3.23Å; N388-S391 PolarHBondContact OD1-N 3.43Å; N388-S391 PolarHBondContact OD1-OG 3.05Å; N388-S391 VanDerWaalsContact OD1-OG 3.05Å
389N63.2Low62.8Low145 Ų14558.1 Ų58.178%0.77533%0.33SS*.SBendtrans-71.9-0.2-176.9-89.5-10.1000116.1R386R386-N389 VanDerWaalsContact CZ-C 3.4Å; R386-N389 VanDerWaalsContact NH1-C 3.29Å; R386-N389 PolarHBondContact NH1-O 2.8Å; R386-N389 VanDerWaalsContact NH2-C 3.28Å; R386-N389 PolarHBondContact NH2-O 3.29Å
390E60.5Low61.8Low133 Ų13361.3 Ų61.362%0.62133%0.331SS*.SBendtrans-114.2-36.9179.9-62.7-177147.400111.9K45 R386 N388K45-E390 IonicContact NZ-OE1 2.74Å; K45-E390 PolarHBondContact NZ-OE1 2.92Å; K45-E390 IonicContact NZ-OE2 3.3Å; R386-E390 VanDerWaalsContact NH2-C 3.33Å; R386-E390 PolarHBondContact NH2-O 3.31Å; N388-E390 PolarHBondContact O-N 2.82Å; N388-E390 VanDerWaalsContact O-N 3.14Å; N388-E390 PolarHBondContact OD1-N 2.93Å; N388-E390 VanDerWaalsContact OD1-N 3.13Å
391S61.1Low60.4Low31 Ų3164.9 Ų64.922%0.21734%0.343CS..SBendtrans-52.5154176.562.20000114.4R386 I387 N388R386-S391 VanDerWaalsContact CZ-O 3.27Å; R386-S391 PolarHBondContact NE-O 2.93Å; R386-S391 PolarHBondContact NH2-O 2.77Å; I387-S391 PolarHBondContact N-OG 2.86Å; N388-S391 PolarHBondContact N-OG 2.85Å; N388-S391 PolarHBondContact O-OG 2.75Å; N388-S391 WeakPolarHBondContact OD1-CB 3.23Å; N388-S391 PolarHBondContact OD1-N 3.43Å; N388-S391 PolarHBondContact OD1-OG 3.05Å; N388-S391 VanDerWaalsContact OD1-OG 3.05Å
392S63.5Low58.9Low31 Ų3170.5 Ų70.522%0.21737%0.37CS..PPolyproline II helixtrans-63.2160.5166.818.40000111.7K375 V394K375-S392 PolarHBondContact NZ-OG 2.84Å; S392-V394 WeakPolarHBondContact O-CG2 3.24Å
393C65.7Low57.5Low1 Ų170.3 Ų70.31%0.00737%0.368CS..EExtended strand (participates in β ladder)trans-62.8136.4161.4-68.50000110.8P259 C380 F384P259-C393 VanDerWaalsContact CB-O 3.25Å; P259-C393 WeakPolarHBondContact CB-O 3.46Å; P259-C393 WeakPolarHBondContact CG-O 3.08Å; C380-C393 WeakPolarHBondContact CA-SG 3.08Å; C380-C393 HydrophobicContact CB-CB 3.82Å; C380-C393 WeakPolarHBondContact CB-SG 3.41Å; C380-C393 WeakPolarHBondContact SG-CA 3.42Å; C380-C393 WeakPolarHBondContact SG-CB 3.47Å; C380-C393 CovalentContact SG-SG 2.04Å; C380-C393 PolarHBondContact SG-SG 2.95Å; F384-C393 HydrophobicContact CB-CB 4.12Å
394V65.1Low56.2Low16 Ų1681.5 Ų81.510%0.09741%0.407CS..EExtended strand (participates in β ladder)trans-122133.1-171.5176.30000108.2F384 F385 I387 S392 N396 M498F384-V394 CarbonylContact C-O 3.59Å; F384-V394 WeakPolarHBondContact CA-O 3.47Å; F384-V394 WeakPolarHBondContact CB-O 3.47Å; F385-V394 HydrophobicContact CD1-CB 4.29Å; F385-V394 HydrophobicContact CD1-CG1 4.37Å; F385-V394 VanDerWaalsContact CD1-O 3.25Å; F385-V394 WeakPolarHBondContact CD1-O 3.3Å; F385-V394 HydrophobicContact CE1-CB 4.02Å; F385-V394 HydrophobicContact CE1-CG1 3.64Å; F385-V394 HydrophobicContact CZ-CB 4.3Å; F385-V394 HydrophobicContact CZ-CG1 3.86Å; F385-V394 PolarHBondContact N-O 3.19Å; F385-V394 PolarHBondContact O-N 2.92Å; I387-V394 HydrophobicContact CD1-CG2 4.06Å; I387-V394 HydrophobicContact CG1-CG2 4.23Å; S392-V394 WeakPolarHBondContact O-CG2 3.24Å; V394-N396 PolarHBondContact O-N 3.02Å; V394-M498 HydrophobicContact CG1-CE 3.53Å; V394-M498 HydrophobicContact CG1-SD 3.16Å; V394-M498 WeakPolarHBondContact CG1-SD 3.38Å
395P62.1Low54.3Low13 Ų1387.4 Ų87.48%0.08444%0.439CS..EExtended strand (participates in β ladder)trans-64.1120-174.824-32.1000111.5F384 L397 G497 M498 L501F384-P395 VanDerWaalsContact CD1-CA 3.42Å; F384-P395 HydrophobicContact CD1-CB 3.93Å; F384-P395 HydrophobicContact CE1-CB 3.68Å; F384-P395 HydrophobicContact CE1-CG 4.42Å; F384-P395 HydrophobicContact CZ-CB 4.47Å; P395-L397 HydrophobicContact CB-CD2 3.9Å; P395-L397 HydrophobicContact CG-CD2 4.28Å; P395-L397 PolarHBondContact O-N 3.45Å; P395-G497 WeakPolarHBondContact CG-O 3.5Å; P395-M498 HydrophobicContact CG-CG 4.2Å; P395-M498 HydrophobicContact CG-SD 3.95Å; P395-L501 HydrophobicContact CG-CD1 3.51Å
396N63.6Low52.8Low60 Ų6088.9 Ų88.932%0.32146%0.455SS..  trans-76.493.8172.5-179-8.4000108.2G383 F385 V394 A398 Y399G383-N396 PolarHBondContact O-N 3.41Å; F385-N396 HydrophobicContact CD1-CB 3.83Å; V394-N396 PolarHBondContact O-N 3.02Å; N396-A398 PolarHBondContact O-N 2.93Å; N396-A398 WeakPolarHBondContact OD1-CB 3.39Å; N396-A398 PolarHBondContact OD1-N 2.03Å; N396-A398 VanDerWaalsContact OD1-N 3.09Å; N396-Y399 WeakPolarHBondContact O-CB 3.31Å; N396-Y399 PolarHBondContact O-N 3.19Å; N396-Y399 PolarHBondContact OD1-N 3.2Å
397L60.7Low51.1Low31 Ų3192.2 Ų92.216%0.16248%0.483CS..THydrogen-bonded Turntrans-71.1-11.8-177.2-53.2-174.8000114.3P395 K401 D496 M498P395-L397 HydrophobicContact CB-CD2 3.9Å; P395-L397 HydrophobicContact CG-CD2 4.28Å; P395-L397 PolarHBondContact O-N 3.45Å; L397-K401 WeakPolarHBondContact O-CD 3.46Å; L397-K401 VanDerWaalsContact O-CE 3.27Å; L397-K401 WeakPolarHBondContact O-CE 3.42Å; L397-K401 VanDerWaalsContact O-CG 3.28Å; L397-K401 WeakPolarHBondContact O-CG 3.44Å; L397-D496 HydrophobicContact CD1-CB 3.69Å; L397-D496 VanDerWaalsContact CD1-OD1 3.27Å; L397-D496 WeakPolarHBondContact CD1-OD1 3.09Å; L397-D496 VanDerWaalsContact CD1-OD2 3.29Å; L397-D496 WeakPolarHBondContact CD1-OD2 3.49Å; L397-M498 HydrophobicContact CD1-CB 3.71Å; L397-M498 HydrophobicContact CD1-CG 3.43Å; L397-M498 VanDerWaalsContact CD1-CG 3.43Å; L397-M498 HydrophobicContact CD2-CG 4.33Å; L397-M498 HydrophobicContact CG-CB 4.47Å; L397-M498 HydrophobicContact CG-CG 3.7Å
398A50Low49.7Very low57 Ų5794.7 Ų94.747%0.47149%0.493SS..THydrogen-bonded Turntrans-83.4-13168.800000112.3N396 K400 K401N396-A398 PolarHBondContact O-N 2.93Å; N396-A398 WeakPolarHBondContact OD1-CB 3.39Å; N396-A398 PolarHBondContact OD1-N 2.03Å; N396-A398 VanDerWaalsContact OD1-N 3.09Å; A398-K400 PolarHBondContact O-N 3.14Å; A398-K401 PolarHBondContact O-N 3.14Å; A398-K401 VanDerWaalsContact O-O 3.07Å
399Y50.8Low48.3Very low95 Ų9597.2 Ų97.237%0.37352%0.517SS..THydrogen-bonded Turntrans-67.3120.6176.8-178.7-98.6000110.7A382 G383 N396 K401A382-Y399 HydrophobicContact CB-CE2 3.89Å; A382-Y399 WeakPolarHBondContact CB-OH 3.44Å; G383-Y399 VanDerWaalsContact CA-CG 3.47Å; N396-Y399 WeakPolarHBondContact O-CB 3.31Å; N396-Y399 PolarHBondContact O-N 3.19Å; N396-Y399 PolarHBondContact OD1-N 3.2Å; Y399-K401 PolarHBondContact O-N 3.15Å; Y399-K401 VanDerWaalsContact O-N 3.14Å
400K46.5Very low47.3Very low176 Ų17694.3 Ų94.377%0.76551%0.508SS*.THydrogen-bonded Turntrans62.92.1-175-61.4175.5176.9171.50116A398A398-K400 PolarHBondContact O-N 3.14Å
401K38.7Very low46.1Very low106 Ų10693.5 Ų93.546%0.46151%0.508SS..SBendtrans-78.6144.7151.6-64.3-169.8-168.8-179.90106.9L397 A398 Y399 A403 D496L397-K401 WeakPolarHBondContact O-CD 3.46Å; L397-K401 VanDerWaalsContact O-CE 3.27Å; L397-K401 WeakPolarHBondContact O-CE 3.42Å; L397-K401 VanDerWaalsContact O-CG 3.28Å; L397-K401 WeakPolarHBondContact O-CG 3.44Å; A398-K401 PolarHBondContact O-N 3.14Å; A398-K401 VanDerWaalsContact O-O 3.07Å; Y399-K401 PolarHBondContact O-N 3.15Å; Y399-K401 VanDerWaalsContact O-N 3.14Å; K401-A403 PolarHBondContact O-N 3.44Å; K401-D496 IonicContact NZ-OD1 2.63Å; K401-D496 PolarHBondContact NZ-OD1 3.38Å
402N34.5Very low45Very low154 Ų154100.6 Ų100.682%0.82454%0.537SS*.  trans-65.1107.3171.8-72.8-8.3000108
403A33.9Very low43.9Very low70 Ų70110.2 Ų110.258%0.57957%0.569SS**  trans-58.6145.2176.700000109.7K401 L405K401-A403 PolarHBondContact O-N 3.44Å; A403-L405 VanDerWaalsContact C-N 3.26Å; A403-L405 PolarHBondContact O-N 2.91Å
404W32.6Very low42.3Very low248 Ų248119.5 Ų119.594%0.93961%0.609SS**SBendtrans-69.571.4-163.2-73.778.2000114.5
405L28.4Very low40.7Very low152 Ų152129.5 Ų129.580%0.79665%0.645SS**  trans-131.265.6169.3-67.6175.5000107.3A403 P407A403-L405 VanDerWaalsContact C-N 3.26Å; A403-L405 PolarHBondContact O-N 2.91Å; L405-P407 WeakPolarHBondContact O-CD 3.32Å
406T31.3Very low39.3Very low116 Ų116136.3 Ų136.371%0.71268%0.681SS**  trans-59.2116.6-17141.30000112.6
407P30.2Very low37.9Very low125 Ų125141.9 Ų141.981%0.81271%0.71SS**  trans-10930.3176.236.5-20.2000111.5L405L405-P407 WeakPolarHBondContact O-CD 3.32Å
408E35.4Very low36.7Very low149 Ų149149.6 Ų149.670%0.69675%0.745SS**  trans-103.8121.8175.7-70.9-174.1168.900110.4S410E408-S410 PolarHBondContact O-N 2.74Å; E408-S410 VanDerWaalsContact O-N 3.17Å
409S37Very low35.8Very low132 Ų132154.7 Ų154.792%0.92376%0.764SS**THydrogen-bonded Turntrans-78.19-17148.80000114.8N411S409-N411 VanDerWaalsContact C-N 3.26Å; S409-N411 PolarHBondContact O-N 2.8Å
410S42.2Very low35.1Very low85 Ų85155.3 Ų155.359%0.59478%0.783SS**THydrogen-bonded Turntrans-73-12.7179.754.40000114.1E408 H412E408-S410 PolarHBondContact O-N 2.74Å; E408-S410 VanDerWaalsContact O-N 3.17Å; S410-H412 PolarHBondContact O-N 3.47Å
411N35.8Very low34.6Very low115 Ų115152.9 Ų152.962%0.61578%0.778SS**  trans-87.699.4-171.6-156.2-33.4000112.1S409 R413 K414S409-N411 VanDerWaalsContact C-N 3.26Å; S409-N411 PolarHBondContact O-N 2.8Å; N411-R413 PolarHBondContact O-N 3.43Å; N411-K414 PolarHBondContact O-N 3.31Å
412H36.6Very low34.5Very low181 Ų181155.7 Ų155.784%0.83879%0.79SS**THydrogen-bonded Turntrans-59.31.9-172.3-52.8-52.1000116.9S410S410-H412 PolarHBondContact O-N 3.47Å
413R39.9Very low34.5Very low232 Ų232152.9 Ų152.988%0.87579%0.788SS**THydrogen-bonded Turntrans-96.59.8178.8-71.1-175.1170.6-176.3-2.4115N411N411-R413 PolarHBondContact O-N 3.43Å
414K33.4Very low34.5Very low196 Ų196154.4 Ų154.485%0.85279%0.794SS**  trans-120.263.8165.1-76.5-168.2175.1-176.20112.6N411N411-K414 PolarHBondContact O-N 3.31Å
415R30.8Very low34.6Very low226 Ų226153.5 Ų153.585%0.85379%0.791SS**  trans-78.3151.9141.6-72.8-178.4175.3169.8-1.5107.5
416N33.6Very low35Very low157 Ų157150.5 Ų150.584%0.8478%0.783SS**SBendtrans72.678.5-177.1-47.5-8.4000114.8
417L33Very low35.3Very low176 Ų176153.5 Ų153.592%0.92179%0.788SS**  trans-173.5135.1139.5-98.4156.7000107
418Q35.5Very low35.6Very low194 Ų194150.4 Ų150.491%0.90778%0.779SS**  trans-95160.8-166.4-70.2173.6-71.100113.8
419D31.5Very low35.6Very low164 Ų164152.6 Ų152.688%0.87779%0.786SS**  trans-65.5153.8179.8-60.7-79.6000115
420S35.8Very low35.6Very low108 Ų108152 Ų15276%0.75578%0.778SS**  trans-151.1122.7143.354.70000112.4
421D36.8Very low35.4Very low125 Ų125153.1 Ų153.167%0.66879%0.785SS**  trans63.8143.8149.4-70.35.7000121.8
422K35.4Very low35.4Very low165 Ų165155 Ų15572%0.71779%0.79SS**  cis-169.4151.3-18.8-118.8176.9-168.784.10109.6
423A34.7Very low35.5Very low94 Ų94151 Ų15178%0.77778%0.78SS**  trans64.6159.5149.900000121.1
424S34.1Very low35.4Very low102 Ų102150.1 Ų150.171%0.71378%0.777SS**  cis-170.9160.4-33.161.70000112
425R35.5Very low35.6Very low229 Ų229147.2 Ų147.286%0.86477%0.771SS**  trans127.4113.4168.2-73.8162.1-175.1-162.70110.3
426S36.2Very low35.8Very low89 Ų89142.2 Ų142.262%0.62277%0.765SS**  69.8131.152.486.10000112.8
427H38.1Very low36.1Very low180 Ų180142.5 Ų142.583%0.83377%0.765SS**  cis-138.4176.810.4-63.8-101000109.8
428G35.2Very low36.2Very low59 Ų59141.6 Ų141.661%0.60876%0.761SS**  cis155.6164.3-5.900000112.1
429F36.7Very low36.7Very low196 Ų196137.5 Ų137.586%0.8675%0.751SS**  trans66.4140.9175.9-71.4-100.6000116.9
430T36.3Very low37Very low120 Ų120139.1 Ų139.174%0.73675%0.754SS**  cis-171.8170.3-15.915.60000106.2
431S38.5Very low37.1Very low107 Ų107141.7 Ų141.775%0.74876%0.759SS**  cis-172.7169-9.445.70000106.2
432E36.1Very low37.5Very low154 Ų154141.2 Ų141.272%0.7276%0.763SS**  cis-146.5162-1.3-142.1-133.9115.100107.8
433P38.6Very low37.6Very low98 Ų98138.4 Ų138.464%0.63676%0.764SS**  trans-116170-170.441.3-32000115.7
434R36.8Very low37.6Very low214 Ų214141.5 Ų141.581%0.80876%0.762SS**  trans173.8150.3154.7-92.5147.3-152.8-126.511.3109.1
435N37.8Very low37.6Very low135 Ų135144.1 Ų144.172%0.72276%0.761SS**  cis-161137.6-16.5-116.914.7000111.4
436V36.1Very low37.4Very low121 Ų121140.5 Ų140.573%0.73375%0.753SS**  trans41.9125.2136.7-162.40000121.4
437I39.1Very low36.9Very low163 Ų163146 Ų14684%0.83676%0.762SS**  -178.1148.9114.8-88.1170.7000109.3
438D35.4Very low36.5Very low156 Ų156143.7 Ų143.783%0.83476%0.761SS**  trans-122.6-174.3-165.7-120.6-5.6000112.5
439P45.2Very low36.2Very low108 Ų108147.3 Ų147.370%0.70176%0.762SS**  trans-119.1-173.4-148.545.7-37.4000116.8
440E39Very low35.8Very low199 Ų199144.2 Ų144.293%0.9375%0.754SS**  trans-125.1173.7169.9-73-160.3129.300114.4
441N38.1Very low35.6Very low162 Ų162147.8 Ų147.887%0.86676%0.763SS**  trans-131.7-172.9-147.3-119.2-10.9000113.9
442P45.6Very low34.9Very low115 Ų115154.4 Ų154.475%0.74777%0.771SS**  trans-130.3-166-149.844.1-25.4000115.9
443S36.6Very low34.9Very low106 Ų106152.4 Ų152.474%0.74177%0.771SS**  trans-155155.9173.758.60000110.1
444H35.5Very low34.6Very low159 Ų159153.1 Ų153.174%0.73678%0.776SS**  cis-157.5145.6-5.3-135.5-114.9000110.4
445F32.9Very low34Very low157 Ų157150.8 Ų150.869%0.68978%0.776SS**  trans24159.9141.2-69.9-99000123.3
446Q30.9Very low33.3Very low153 Ų153151.5 Ų151.572%0.71578%0.78SS**  cis-159.9144.17.5-142.5143-7.200108.6
447Y26.8Very low32.9Very low204 Ų204150.6 Ų150.680%0.878%0.784SS**  40.914480-74.3-88.5000116.4
448T30Very low32.1Very low132 Ų132151.4 Ų151.481%0.8178%0.784SS**  cis-146.4-162.421.249.80000112.3
449E29.1Very low31.7Very low134 Ų134152.7 Ų152.763%0.62679%0.785SS**  -168.6157.4-68.2-158.8-176.997.600112.2
450N28.5Very low30.7Very low132 Ų132157.8 Ų157.871%0.70679%0.79SS**  trans69.1157.3168.9-61.8-44.7000118.5
451Q31Very low30Very low195 Ų195154.9 Ų154.991%0.91178%0.78SS**  cis-141.2-161.131.9-66.6-179.5-13.900115.3
452R24Very low29.3Very low245 Ų245158.5 Ų158.593%0.92578%0.781SS**  trans-135.4-179.4-164.6-110.4-163.2-177.6176.83.5114.3
453P36.6Very low28.3Very low112 Ų112159.8 Ų159.873%0.72778%0.782SS**  trans-95.6179.9-149.442.6-41.6000116
454P31Very low27.9Very low114 Ų114162 Ų16274%0.7479%0.785SS**  -156.7165.4101.441-22.3000119.6
455M24.2Very low27.4Very low164 Ų164159.7 Ų159.781%0.80878%0.783SS**  trans61.3139.6140-73.3177.9117.200127.1
456L24.5Very low27Very low151 Ų151158.2 Ų158.279%0.79179%0.786SS**  trans57.8131.9138.9-71.6171.5000124.5
457A26.4Very low26.8Very low101 Ų101158.3 Ų158.384%0.83579%0.792SS**  trans-166.1157139.400000112.9
458H23.2Very low26.8Very low180 Ų180153.1 Ų153.183%0.83379%0.785SS**  trans-114166.7170.3-84.3-76.8000110.9
459H27.8Very low26.6Very low184 Ų184153.7 Ų153.785%0.85278%0.783SS**  trans165.8136.6139.7-91.1-76.2000107.7
460R22.7Very low26.3Very low215 Ų215151.5 Ų151.581%0.81179%0.788SS**  cis93.8100.128.1-93.4-165170.5176.1-1116.7
461I24.2Very low26.3Very low138 Ų138155.3 Ų155.371%0.70880%0.799SS**  trans58.4119.9133.5-56.7165.5000118.4
462R23.8Very low25.9Very low237 Ų237155 Ų15589%0.89479%0.794SS**  -176.215299.3-145.2162.5-166.8162.11.8113.4
463D24.5Very low26.1Very low142 Ų142152.7 Ų152.776%0.75979%0.792SS**  trans-73.9159.2171.8-48.5-97.5000113.3
464N27.7Very low25.7Very low153 Ų153151.2 Ų151.282%0.81878%0.784SS**  trans-160120.5139.2-111.1-9.8000114.2
465T25.5Very low25.5Very low111 Ų111153 Ų15368%0.68179%0.787SS**  trans36.6103.5140.159.80000121.4
466V25.4Very low25.6Very low125 Ų125153.2 Ų153.276%0.75879%0.79SS**  52.5140.21021740000119.9
467N25.6Very low25.7Very low156 Ų156151.3 Ų151.383%0.83479%0.787SS**  trans80.8141.1174.6-67.8-22.6000115.8
468S26.7Very low25.5Very low94 Ų94153.5 Ų153.566%0.65778%0.784SS**  cis-147.9163.87.652.10000114.4
469N25.6Very low25.6Very low144 Ų144155.9 Ų155.977%0.7779%0.785SS**  trans35.9103.1148.4-53.5-10.8000118.5
470A24.2Very low25.4Very low89 Ų89152.7 Ų152.774%0.73678%0.784SS**  69.8107.771.300000115.8
471F27.3Very low25.6Very low211 Ų211147.8 Ų147.893%0.92578%0.78SS**  trans-140142.9151.5-94.8-77.4000110
472K24Very low25.7Very low189 Ų189147.7 Ų147.782%0.82279%0.785SS**  trans-114.9131.4-179.4-71.6178.9176.4178.10110.8
473F28.4Very low25.9Very low197 Ų197143.7 Ų143.786%0.86478%0.782SS**  trans-148.3110.2146.5-80.5-81.4000105.6
474S26.9Very low26.1Very low81 Ų81139.6 Ų139.657%0.56677%0.773SS**  cis95.1101.835.780.90000114.3
475N26.9Very low25.9Very low152 Ų152141.3 Ų141.381%0.81378%0.778SS**  trans82.8160149.9-53.3-12.3000119.9
476I26.3Very low26Very low168 Ų168143.4 Ų143.486%0.86278%0.784SS**  trans84.9131.6170.1-53.5-176.2000114.2
477P26.2Very low25.9Very low111 Ų111145 Ų14572%0.72179%0.788SS**  trans-136.1-179.8-134.544.6-27.3000117.2
478L23.9Very low26Very low147 Ų147142.1 Ų142.177%0.7777%0.769SS**  trans33.8115.1150.3-111.867.3000120.2
479W23.6Very low26Very low229 Ų229143.5 Ų143.587%0.86777%0.766SS**  trans63.299.9146.1-68.627.9000118.7
480S25.1Very low26.4Very low118 Ų118138 Ų13883%0.82574%0.735SS**  trans-164.2154.4131.518.10000110.2
481P25.4Very low26.8Very low112 Ų112136.9 Ų136.973%0.72772%0.719SS**  trans-82.6133.6-166.531.4-34.6000113N483P481-N483 PolarHBondContact O-N 2.78Å
482V26.9Very low27.2Very low135 Ų135127.8 Ų127.882%0.81869%0.685SS**  trans-68.8123152.7177.90000106.8G484V482-G484 WeakPolarHBondContact O-CA 3.41Å; V482-G484 PolarHBondContact O-N 2.96Å
483N27.8Very low27.8Very low154 Ų154124.6 Ų124.682%0.82467%0.673SS**  trans-61104.6175.6-67.8-64.3000108.7P481P481-N483 PolarHBondContact O-N 2.78Å
484G27.9Very low28.3Very low56 Ų56118 Ų11858%0.57765%0.651SS**  trans-75.1137.9-148.500000116.2V482 I486V482-G484 WeakPolarHBondContact O-CA 3.41Å; V482-G484 PolarHBondContact O-N 2.96Å; G484-I486 PolarHBondContact O-N 2.95Å; G484-I486 VanDerWaalsContact O-N 3.11Å
485M25.2Very low29Very low189 Ų189118.2 Ų118.293%0.93165%0.653SS**  trans-7690.4169.9-65.1172.766.600109.8
486I26Very low29.5Very low155 Ų155112.3 Ų112.380%0.79562%0.621SS**  trans-129.558.4178.1-38.4179.8000110.7G484G484-I486 PolarHBondContact O-N 2.95Å; G484-I486 VanDerWaalsContact O-N 3.11Å
487N25Very low30.3Very low157 Ų157106 Ų10684%0.8460%0.598SS**  trans-111.8161.6159.4-88.1-28.1000108.2
488E26.9Very low30.7Very low96 Ų96101.8 Ų101.845%0.44957%0.569SS.*  trans8866.3-177.2-57.9173.3-160.400115.5F490 F610E488-F490 WeakPolarHBondContact O-CE2 3.17Å; E488-F610 WeakPolarHBondContact OE2-CE1 3.49Å
489Q27.4Very low31.2Very low124 Ų12495.2 Ų95.258%0.57954%0.535SS*.  trans-87.3125.8161.3-70.4-180-2500110.1
490F32.9Very low31.8Very low27 Ų2788.2 Ų88.212%0.11852%0.515CS..  trans-82.1143.9-178.2-64.3-95.2000111.4E488 C563 I565 L606 L609 F610 F618 L696E488-F490 WeakPolarHBondContact O-CE2 3.17Å; F490-C563 PolarHBondContact O-SG 3.45Å; F490-I565 HydrophobicContact CD2-CD1 3.67Å; F490-I565 HydrophobicContact CE2-CD1 3.83Å; F490-I565 HydrophobicContact CG-CD1 4.29Å; F490-L606 HydrophobicContact CD1-CD2 3.66Å; F490-L606 HydrophobicContact CE1-CD2 3.59Å; F490-L609 HydrophobicContact CD1-CD1 4.15Å; F490-F610 HydrophobicContact CE1-CE2 4.19Å; F490-F610 AromaticContact CE1-CZ 3.93Å; F490-F610 HydrophobicContact CE1-CZ 3.93Å; F490-F610 AromaticContact CZ-CZ 3.88Å; F490-F610 HydrophobicContact CZ-CZ 3.88Å; F490-F618 HydrophobicContact CE1-CE2 4.17Å; F490-F618 HydrophobicContact CZ-CE2 4.13Å; F490-F618 HydrophobicContact CZ-CZ 4.4Å; F490-L696 HydrophobicContact CB-CD2 3.51Å; F490-L696 HydrophobicContact CD1-CD2 4.45Å; F490-L696 HydrophobicContact CG-CD2 4.02Å
491V32.8Very low32.3Very low67 Ų6786.2 Ų86.241%0.40649%0.494SS..  trans-106.9126.4-162.6-179.90000112.4
492G36.8Very low32.5Very low20 Ų2081.8 Ų81.821%0.20647%0.467CS..  trans-109.6165.2170.600000115.7S494G492-S494 PolarHBondContact O-N 3.01Å
493E36.4Very low32.7Very low121 Ų12181 Ų8157%0.56546%0.462SS*.  trans-74.988.9-173.2-70.7-156.4109.700113.3S495 P663E493-S495 PolarHBondContact O-N 3.29Å; E493-P663 HydrophobicContact CB-CB 4.24Å
494S38.5Very low32.9Very low59 Ų5979.5 Ų79.541%0.41345%0.454SS..  trans-70.449178.345.20000114.9G492G492-S494 PolarHBondContact O-N 3.01Å
495S40.4Very low32.9Very low86 Ų8677.8 Ų77.860%0.60144%0.437SS*.  trans-106.4-0.4-174.873.20000115.7E493E493-S495 PolarHBondContact O-N 3.29Å
496D37.5Very low33Very low27 Ų2779 Ų7914%0.14443%0.431CS..  trans-120.5109.6-173-127.227.4000110.6L397 K401 M498 A499 Y594 R664L397-D496 HydrophobicContact CD1-CB 3.69Å; L397-D496 VanDerWaalsContact CD1-OD1 3.27Å; L397-D496 WeakPolarHBondContact CD1-OD1 3.09Å; L397-D496 VanDerWaalsContact CD1-OD2 3.29Å; L397-D496 WeakPolarHBondContact CD1-OD2 3.49Å; K401-D496 IonicContact NZ-OD1 2.63Å; K401-D496 PolarHBondContact NZ-OD1 3.38Å; D496-M498 PolarHBondContact O-N 3.15Å; D496-A499 WeakPolarHBondContact O-CB 3.38Å; D496-A499 PolarHBondContact O-N 2.97Å; D496-Y594 HydrophobicContact CB-CE1 3.8Å; D496-Y594 PolarHBondContact OD2-OH 3.43Å; D496-R664 WeakPolarHBondContact OD2-CD 3.38Å; D496-R664 IonicContact OD2-CZ 2.61Å; D496-R664 IonicContact OD2-NE 2.74Å; D496-R664 IonicContact OD2-NH1 3.8Å; D496-R664 PolarHBondContact OD2-NH1 2.86Å
497G43.9Very low33.1Very low37 Ų3777.8 Ų77.838%0.38143%0.431SS..THydrogen-bonded Turntrans-6914.7-171.500000117.4P395P395-G497 WeakPolarHBondContact CG-O 3.5Å
498M33.9Very low33.1Very low22 Ų2274 Ų7411%0.10843%0.429CS..THydrogen-bonded Turntrans-91.7-23.5166.6-77.8-81.2-85.600110.2V394 P395 L397 D496 L500 L501 Y594 M701V394-M498 HydrophobicContact CG1-CE 3.53Å; V394-M498 HydrophobicContact CG1-SD 3.16Å; V394-M498 WeakPolarHBondContact CG1-SD 3.38Å; P395-M498 HydrophobicContact CG-CG 4.2Å; P395-M498 HydrophobicContact CG-SD 3.95Å; L397-M498 HydrophobicContact CD1-CB 3.71Å; L397-M498 HydrophobicContact CD1-CG 3.43Å; L397-M498 VanDerWaalsContact CD1-CG 3.43Å; L397-M498 HydrophobicContact CD2-CG 4.33Å; L397-M498 HydrophobicContact CG-CB 4.47Å; L397-M498 HydrophobicContact CG-CG 3.7Å; D496-M498 PolarHBondContact O-N 3.15Å; M498-L500 PolarHBondContact O-N 3.35Å; M498-L501 PolarHBondContact O-N 2.96Å; M498-L501 VanDerWaalsContact O-N 3.1Å; M498-Y594 WeakPolarHBondContact CB-OH 3.4Å; M498-M701 HydrophobicContact CB-CE 4.23Å; M498-M701 HydrophobicContact CE-CE 4.09Å
499A34.4Very low33.1Very low8 Ų877.5 Ų77.57%0.06645%0.446CS..THydrogen-bonded Turntrans-73.635.4178.500000113.9D496 H561 Y594 E699D496-A499 WeakPolarHBondContact O-CB 3.38Å; D496-A499 PolarHBondContact O-N 2.97Å; A499-H561 PolarHBondContact O-CE1 3.11Å; A499-Y594 HydrophobicContact CB-CD1 4.34Å; A499-Y594 HydrophobicContact CB-CD2 3.87Å; A499-Y594 HydrophobicContact CB-CE1 4.19Å; A499-Y594 HydrophobicContact CB-CE2 3.7Å; A499-Y594 HydrophobicContact CB-CG 4.19Å; A499-E699 VanDerWaalsContact CA-CD 3.5Å; A499-E699 VanDerWaalsContact CA-OE1 3.28Å; A499-E699 WeakPolarHBondContact CA-OE1 3.29Å; A499-E699 WeakPolarHBondContact CA-OE2 3.15Å; A499-E699 WeakPolarHBondContact CB-OE2 3.25Å
500L36.6Very low33Very low83 Ų8381.3 Ų81.344%0.43546%0.463SS..THydrogen-bonded Turntrans-152.17.8-173.1-72.3174.3000110.4M498 E699M498-L500 PolarHBondContact O-N 3.35Å; L500-E699 PolarHBondContact N-OE1 3.08Å
501L35.2Very low32.9Very low76 Ų7686.7 Ų86.740%0.39849%0.492SS..SBendtrans-139.15.4-170.8-65.5174.5000112.7P259 P395 M498P259-L501 HydrophobicContact CG-CD1 4.44Å; P259-L501 HydrophobicContact CG-CD2 4.26Å; P395-L501 HydrophobicContact CG-CD1 3.51Å; M498-L501 PolarHBondContact O-N 2.96Å; M498-L501 VanDerWaalsContact O-N 3.1Å
502A29.7Very low32.7Very low18 Ų1891 Ų9115%0.14951%0.512CS..SBendtrans-63160166.500000111.6E699 M701A502-E699 HydrophobicContact CB-CG 3.6Å; A502-E699 WeakPolarHBondContact CB-OE1 2.94Å; A502-M701 HydrophobicContact CB-CB 4.24Å; A502-M701 HydrophobicContact CB-CG 3.66Å; A502-M701 HydrophobicContact CB-SD 4.01Å
503V32.1Very low32.2Very low119 Ų11998.2 Ų98.272%0.72155%0.545SS*.  trans-87.2115.8162.7-179.60000106.9G505V503-G505 PolarHBondContact O-N 2.75Å; V503-G505 VanDerWaalsContact O-N 3.1Å
504D31.8Very low31.8Very low123 Ų123101.9 Ų101.966%0.65856%0.559SS**  trans-59.4113.9172.2-76.9-42.7000109.8W506D504-W506 PolarHBondContact O-N 3.39Å
505G28Very low31.2Very low20 Ų20106 Ų10621%0.20658%0.576CS.*  trans-61.6121.2168.200000109.2V503 T507V503-G505 PolarHBondContact O-N 2.75Å; V503-G505 VanDerWaalsContact O-N 3.1Å; G505-T507 PolarHBondContact O-N 2.88Å
506W27Very low30.5Very low215 Ų215107 Ų10781%0.81458%0.583SS**  trans-61.3106.8-173-95.240.3000112.1D504 G508D504-W506 PolarHBondContact O-N 3.39Å; W506-G508 PolarHBondContact O-N 3.31Å
507T28.4Very low29.9Very low129 Ų129111.3 Ų111.379%0.79161%0.611SS**  trans-70.4105.9166.451.50000108.9G505 E509G505-T507 PolarHBondContact O-N 2.88Å; T507-E509 PolarHBondContact O-N 2.91Å
508G24.1Very low28.9Very low78 Ų78116.8 Ų116.880%0.80463%0.63SS**  trans-7588.2-172.900000114.4W506W506-G508 PolarHBondContact O-N 3.31Å
509E28.4Very low28.6Very low169 Ų169119.3 Ų119.379%0.7965%0.65SS**  trans-130.2109.4160-72.4-163.8131.300110.7T507T507-E509 PolarHBondContact O-N 2.91Å
510E24.6Very low28.2Very low203 Ų203123.2 Ų123.295%0.94967%0.674SS**  trans-83.4115.7162.2-73.9-164.6130.300109.7
511I30.7Very low27.7Very low140 Ų140131.5 Ų131.572%0.71870%0.699SS**  trans-128.5122.2168.1-58.4-176.2000110.4
512L28.1Very low27.4Very low158 Ų158130.3 Ų130.383%0.82770%0.697SS**  trans-67.1146.9-174.3-70.8135000113.2K514L512-K514 PolarHBondContact O-N 3.38Å
513L25.8Very low27.5Very low171 Ų171131.5 Ų131.590%0.89570%0.704SS**  trans-64.6129.5175-7382.9000112
514K28.8Very low27.5Very low198 Ų198130 Ų13086%0.86169%0.689SS**  trans-156.3104.9150.5-112.6160.2-170.7173.90113.6L512L512-K514 PolarHBondContact O-N 3.38Å
515N25.7Very low27.5Very low146 Ų146130.7 Ų130.778%0.78168%0.683SS**  trans45.8120.9148.2-62.1-9.5000120.9
516S26.1Very low27.7Very low108 Ų108136.3 Ų136.376%0.75571%0.707SS**  trans72.8151.7142.183.60000118.1
517T24.4Very low27.7Very low117 Ų117134.2 Ų134.272%0.71871%0.709SS**  cis-159.4163.7-20.112.40000109
518L24.3Very low28Very low151 Ų151135.2 Ų135.279%0.79171%0.709SS**  trans69.1159.9169.7-54.3125.8000116.7
519S26.4Very low28.5Very low76 Ų76138.9 Ų138.953%0.53171%0.71SS.*  cis-156.4125-45.165.80000113.9
520T25.6Very low28.7Very low90 Ų90135.4 Ų135.455%0.55271%0.71SS**  trans21.7119.8141.956.10000120.4R227R227-T520 HydrophobicContact CG-CG2 3.84Å
521R26.5Very low29.2Very low257 Ų257131.8 Ų131.897%0.9770%0.704SS**  trans-141.3143143.7-151.6172-172176.71.6110.3
522S28.8Very low29.4Very low50 Ų50132.9 Ų132.935%0.3571%0.712SS.*  trans-147.5145.8-168.959.40000114.7K223K223-S522 WeakPolarHBondContact CE-O 3.38Å; K223-S522 PolarHBondContact NZ-O 2.9Å
523S32.1Very low29.6Very low44 Ų44132.2 Ų132.231%0.30871%0.709SS.*  trans-164.1103166.7-165.40000109.5
524E31.9Very low30Very low87 Ų87134.2 Ų134.241%0.40771%0.711SS.*  75103.465.9-67.5173.7160.100115.9K223K223-E524 WeakPolarHBondContact CE-OE1 3.48Å; K223-E524 WeakPolarHBondContact CE-OE2 3.45Å; K223-E524 IonicContact NZ-OE1 3.1Å; K223-E524 IonicContact NZ-OE2 2.67Å; K223-E524 PolarHBondContact NZ-OE2 2.77Å
525R32.1Very low30Very low137 Ų137133.5 Ų133.552%0.51771%0.71SS.*  170.4142.4120.6-83.5154.5-165.8-147.74.2107.4F554 T556R525-F554 VanDerWaalsContact CZ-CD1 3.48Å; R525-F554 VanDerWaalsContact NE-CD1 3.33Å; R525-F554 VanDerWaalsContact NH2-CE2 3.28Å; R525-F554 VanDerWaalsContact NH2-CZ 3.31Å; R525-T556 HydrophobicContact CB-CG2 3.57Å; R525-T556 VanDerWaalsContact O-CG2 3.22Å; R525-T556 WeakPolarHBondContact O-CG2 3.36Å
526L31.5Very low30.4Very low139 Ų139134.1 Ų134.173%0.72871%0.713SS**  cis83.3103.240.6-75163.1000114.2
527M27.2Very low30.7Very low171 Ų171134.3 Ų134.384%0.84271%0.71SS**  trans-104.2138154.8-77.9174.4159.900108.6
528N35.1Very low31Very low149 Ų149136.1 Ų136.180%0.79772%0.715SS**  trans-143.3117.1167.5-79.2-35.6000105.9
529D33.9Very low31.5Very low155 Ų155136.5 Ų136.583%0.82972%0.718SS**  trans-104115.2-174.7-62.5-38.3000111.8
530A33.9Very low31.8Very low96 Ų96137.2 Ų137.279%0.79372%0.723SS**  trans-157.2120.3161.300000107.9
531P33.9Very low32.3Very low127 Ų127141.1 Ų141.183%0.82574%0.74SS**  trans-96.3149.6-172.736-33.8000113.1
532D36.3Very low32.5Very low164 Ų164136 Ų13688%0.87773%0.732SS**  trans-157.5158.3147.3-133.6-31.1000112.4
533N31Very low32.8Very low144 Ų144143.6 Ų143.677%0.7776%0.758SS**  trans-109.4145.5-168.4-78.4-61.7000114.5
534K35.4Very low32.8Very low213 Ų213151.3 Ų151.393%0.92679%0.786SS**  trans-173.3163.4132-102.6152.4-170.8173.70114.2
535Q29Very low32.8Very low182 Ų182154 Ų15485%0.8581%0.808SS**  trans-108.9167.3-171.3-59.8166.5-39.300112.4
536L33.4Very low32.6Very low159 Ų159154.4 Ų154.483%0.83282%0.82SS**  trans156.693.7146.9-84.2158.4000108.3
537T33.2Very low32.5Very low113 Ų113155.5 Ų155.569%0.69382%0.821SS**  76.2112.188.1580000116.6
538N30Very low32.5Very low154 Ų154154.6 Ų154.682%0.82482%0.819SS**  trans21.5135.7143.3-52.20.2000120.7
539D35.3Very low32.2Very low159 Ų159154 Ų15485%0.8582%0.821SS**  -159.3-172.494.4-136.8-40.6000113.1
540S32.9Very low31.9Very low92 Ų92152.4 Ų152.464%0.64382%0.817SS**  trans-122.2153.4-153.358.60000116.2
541L35.8Very low31.5Very low172 Ų172156.4 Ų156.490%0.90182%0.819SS**  -170.6166.2124.2-130.973.1000114.4
542N30.6Very low31.1Very low150 Ų150155.3 Ų155.380%0.80281%0.81SS**  trans-92.4144.6-176.4-80.9-70.1000114.7
543K35.1Very low30.7Very low209 Ų209153.8 Ų153.891%0.90981%0.807SS**  -166.3151.2121.9-107.7164.8-174.8175.80113
544K30.6Very low30.4Very low205 Ų205151.3 Ų151.389%0.89179%0.789SS**  trans-86.6132.3-175.6-59.1172.3179.2176.70111.9
545T32.1Very low30.2Very low143 Ų143147.2 Ų147.288%0.87778%0.782SS**  trans-148.1158.4144.2-64.60000108.2
546I29.6Very low30.2Very low147 Ų147142 Ų14275%0.75476%0.762SS**  trans-93.2165.3-169-74.3163.4000112.1
547Q29Very low30Very low161 Ų161142.6 Ų142.675%0.75276%0.761SS**  trans86.5111170.1-80.6152.811.200120.1
548N26.4Very low29.9Very low152 Ų152145.6 Ų145.681%0.81376%0.764SS**  6077.5129.2-56.8-4.1000120.2
549V28.9Very low30.2Very low136 Ų136141.4 Ų141.482%0.82475%0.747SS**  trans-130.4134.3150.1-1770000109.9
550V27.9Very low30.4Very low123 Ų123137 Ų13775%0.74573%0.733SS**  trans-88.3112.9-173.2-179.70000111.3T552V550-T552 HydrophobicContact CG1-CG2 4.11Å
551H25.1Very low31.2Very low179 Ų179136 Ų13683%0.82972%0.718SS**  trans-83.6123.9162.9-93.8-82000110.8T553H551-T553 PolarHBondContact O-N 2.9Å
552T25.6Very low32.4Very low105 Ų105131.9 Ų131.964%0.64470%0.702SS**  trans-97.684.8-172.832.40000112.7V550 F554V550-T552 HydrophobicContact CG1-CG2 4.11Å; T552-F554 WeakPolarHBondContact O-CD2 3.29Å
553T27.3Very low34.2Very low132 Ų132125.8 Ų125.881%0.8167%0.67SS**  trans-78.7116.7162.633.30000110H551 V555H551-T553 PolarHBondContact O-N 2.9Å; T553-V555 PolarHBondContact O-N 3.42Å
554F26.3Very low36.3Very low91 Ų91118.5 Ų118.540%0.39964%0.643SS.*  trans-84.5104.3-177.7-80.2-107.4000111.2R525 T552R525-F554 VanDerWaalsContact CZ-CD1 3.48Å; R525-F554 VanDerWaalsContact NE-CD1 3.33Å; R525-F554 VanDerWaalsContact NH2-CE2 3.28Å; R525-F554 VanDerWaalsContact NH2-CZ 3.31Å; T552-F554 WeakPolarHBondContact O-CD2 3.29Å
555V29.6Very low38.5Very low127 Ų127111 Ų11177%0.7761%0.613SS**  trans-92133.8168.6-178.40000109.5T553T553-V555 PolarHBondContact O-N 3.42Å
556T29.8Very low40.8Very low72 Ų72104.7 Ų104.744%0.44257%0.573SS.*  trans-94.4114.6-172.453.10000111.6R525 K558R525-T556 HydrophobicContact CB-CG2 3.57Å; R525-T556 VanDerWaalsContact O-CG2 3.22Å; R525-T556 WeakPolarHBondContact O-CG2 3.36Å; T556-K558 PolarHBondContact O-N 3.44Å
557Q30.1Very low43.1Very low172 Ų172100.9 Ų100.980%0.80455%0.552SS**PPolyproline II helixtrans-65.6129.8-177.4-64.7-179-83.700112
558K29.9Very low45.3Very low177 Ų17794.3 Ų94.377%0.7752%0.521SS*.PPolyproline II helixtrans-79.7147.9168.5-65.9179.6179.6178.40109.8T556 A560T556-K558 PolarHBondContact O-N 3.44Å; K558-A560 PolarHBondContact O-N 2.98Å
559S35.5Very low47.4Very low66 Ų6693.2 Ų93.246%0.46251%0.505SS..PPolyproline II helixtrans-67.8120.5168.451.60000110.2R214R214-S559 PolarHBondContact NH2-OG 2.84Å; R214-S559 VanDerWaalsContact NH2-OG 3.08Å
560A40.7Very low49Very low67 Ų6795.2 Ų95.255%0.55450%0.498SS*.PPolyproline II helixtrans-88.5152.1176.700000111.8K558K558-A560 PolarHBondContact O-N 2.98Å
561H49.1Very low50.5Low70 Ų7093.3 Ų93.332%0.32449%0.488SS..PPolyproline II helixtrans-102.8142.4167-62117.5000109.1A499A499-H561 PolarHBondContact O-CE1 3.11Å
562P61.5Low52Low86 Ų8691.3 Ų91.356%0.55848%0.477SS*.PPolyproline II helixtrans-75.2125.6178.730.7-33.2000110.7
563C69.1Low53.6Low21 Ų2193 Ų9314%0.14249%0.487CS..PPolyproline II helixtrans-98.1131.9173.9-45.30000111.5F490 L697 C698F490-C563 PolarHBondContact O-SG 3.45Å; C563-L697 CarbonylContact C-O 3.58Å; C563-L697 WeakPolarHBondContact CA-O 3.25Å; C563-C698 HydrophobicContact CB-CB 3.92Å; C563-C698 WeakPolarHBondContact CB-SG 3.27Å; C563-C698 VanDerWaalsContact SG-CA 3.51Å; C563-C698 WeakPolarHBondContact SG-CB 3.23Å; C563-C698 CovalentContact SG-SG 2.04Å; C563-C698 PolarHBondContact SG-SG 2.84Å
564T78Confident55.4Low56 Ų5692.6 Ų92.634%0.34448%0.476SS..EExtended strand (participates in β ladder)trans-82.3151.6167.4-173.20000110.5W578 L696 L697T564-W578 HydrophobicContact CG2-CG 4.26Å; T564-L696 CarbonylContact O-C 3.17Å; T564-L696 WeakPolarHBondContact O-CA 3.19Å; T564-L697 HydrophobicContact CG2-CB 3.82Å; T564-L697 HydrophobicContact CG2-CD1 4.28Å; T564-L697 HydrophobicContact CG2-CG 4.33Å; T564-L697 PolarHBondContact N-O 3.29Å; T564-L697 PolarHBondContact O-N 3.1Å
565I77.9Confident57.8Low49 Ų4991.2 Ų91.225%0.25147%0.473SS..EExtended strand (participates in β ladder)trans-117.8111-176.9-49.4-177.4000109.2F490 E567 A694 L696F490-I565 HydrophobicContact CD2-CD1 3.67Å; F490-I565 HydrophobicContact CE2-CD1 3.83Å; F490-I565 HydrophobicContact CG-CD1 4.29Å; I565-E567 VanDerWaalsContact C-N 3.26Å; I565-E567 HydrophobicContact CG2-CB 4.03Å; I565-E567 PolarHBondContact O-N 3.37Å; I565-A694 HydrophobicContact CG2-CB 3.93Å; I565-L696 HydrophobicContact CD1-CD2 4.31Å; I565-L696 HydrophobicContact CG1-CD2 4.25Å; I565-L696 HydrophobicContact CG1-CG 4.23Å
566L79.8Confident60.3Low9 Ų986.1 Ų86.15%0.04744%0.442CS..EExtended strand (participates in β ladder)trans-75.982.8163.3-67.7-173.6000108.6P576 W578 L626 V680 A682 A694 A695 L697L566-P576 HydrophobicContact CB-CB 4.06Å; L566-P576 HydrophobicContact CB-CG 4.32Å; L566-P576 HydrophobicContact CD2-CB 4.18Å; L566-W578 HydrophobicContact CD2-CB 3.71Å; L566-L626 HydrophobicContact CD1-CD2 4.24Å; L566-V680 HydrophobicContact CD1-CG1 4.17Å; L566-A682 HydrophobicContact CB-CB 4.06Å; L566-A682 HydrophobicContact CD1-CB 3.8Å; L566-A694 WeakPolarHBondContact O-CA 3.43Å; L566-A695 HydrophobicContact CB-CB 4.26Å; L566-A695 PolarHBondContact N-O 2.85Å; L566-A695 PolarHBondContact O-N 2.83Å; L566-L697 HydrophobicContact CD1-CD1 3.83Å; L566-L697 HydrophobicContact CD1-CG 4.36Å; L566-L697 HydrophobicContact CG-CD1 3.98Å; L566-L697 HydrophobicContact CG-CG 4.34Å
567E78.1Confident62.8Low67 Ų6785 Ų8531%0.31344%0.438SS..EExtended strand (participates in β ladder)trans-92.8132.3175.7-166176.1-173.200111.2I565 R569 F693 A694I565-E567 VanDerWaalsContact C-N 3.26Å; I565-E567 HydrophobicContact CG2-CB 4.03Å; I565-E567 PolarHBondContact O-N 3.37Å; E567-R569 VanDerWaalsContact CD-NH2 3.32Å; E567-R569 HydrophobicContact CG-CG 4.14Å; E567-R569 IonicContact OE1-CZ 3.12Å; E567-R569 IonicContact OE1-NE 3.09Å; E567-R569 PolarHBondContact OE1-NE 3.27Å; E567-R569 IonicContact OE1-NH2 3.71Å; E567-R569 PolarHBondContact OE1-NH2 2.95Å; E567-R569 VanDerWaalsContact OE1-NH2 3.12Å; E567-R569 IonicContact OE2-CZ 3.35Å; E567-R569 IonicContact OE2-NE 2.72Å; E567-R569 PolarHBondContact OE2-NE 3.48Å; E567-R569 IonicContact OE2-NH2 3.14Å; E567-R569 PolarHBondContact OE2-NH2 2.82Å; E567-F693 WeakPolarHBondContact CA-O 3.48Å; E567-A694 HydrophobicContact CG-CB 4.4Å
568Y74.6Confident65.5Low23 Ų2379.6 Ų79.69%0.0941%0.41CS..EExtended strand (participates in β ladder)trans-109.5122165.8178.8-96.3000108.8F572 Q691 E692 F693Y568-F572 HydrophobicContact CE2-CB 4.48Å; Y568-F572 WeakPolarHBondContact CE2-O 3.37Å; Y568-F572 VanDerWaalsContact CZ-O 3.22Å; Y568-F572 PolarHBondContact OH-O 3.2Å; Y568-Q691 HydrophobicContact CD1-CB 4.47Å; Y568-Q691 VanDerWaalsContact CD1-O 3.28Å; Y568-Q691 WeakPolarHBondContact CD1-O 3.43Å; Y568-Q691 HydrophobicContact CE1-CB 3.84Å; Y568-E692 VanDerWaalsContact O-CA 3.26Å; Y568-E692 WeakPolarHBondContact O-CA 3.3Å; Y568-F693 HydrophobicContact CD1-CD1 4.11Å; Y568-F693 AromaticContact CD1-CE1 3.78Å; Y568-F693 HydrophobicContact CD1-CE1 3.78Å; Y568-F693 HydrophobicContact CD2-CE1 4.43Å; Y568-F693 HydrophobicContact CG-CD1 4.21Å; Y568-F693 AromaticContact CG-CE1 3.59Å; Y568-F693 HydrophobicContact CG-CE1 3.59Å; Y568-F693 AromaticContact CG-CZ 3.96Å; Y568-F693 HydrophobicContact CG-CZ 3.96Å; Y568-F693 PolarHBondContact N-O 2.76Å; Y568-F693 PolarHBondContact O-N 2.72Å
569R71.3Confident68.2Low129 Ų12976.9 Ų76.949%0.48740%0.396SS..  trans-113.2141.3169.1-62.4-172.2-175.6167.412.4109.3E567 F572E567-R569 VanDerWaalsContact CD-NH2 3.32Å; E567-R569 HydrophobicContact CG-CG 4.14Å; E567-R569 IonicContact OE1-CZ 3.12Å; E567-R569 IonicContact OE1-NE 3.09Å; E567-R569 PolarHBondContact OE1-NE 3.27Å; E567-R569 IonicContact OE1-NH2 3.71Å; E567-R569 PolarHBondContact OE1-NH2 2.95Å; E567-R569 VanDerWaalsContact OE1-NH2 3.12Å; E567-R569 IonicContact OE2-CZ 3.35Å; E567-R569 IonicContact OE2-NE 2.72Å; E567-R569 PolarHBondContact OE2-NE 3.48Å; E567-R569 IonicContact OE2-NH2 3.14Å; E567-R569 PolarHBondContact OE2-NH2 2.82Å; R569-F572 HydrophobicContact CB-CD2 4.09Å; R569-F572 HydrophobicContact CB-CE2 4.17Å; R569-F572 WeakPolarHBondContact O-CB 3.31Å; R569-F572 WeakPolarHBondContact O-CD2 3.22Å; R569-F572 PolarHBondContact O-N 3.28Å; R569-F572 VanDerWaalsContact O-N 3.08Å
570W61.1Low70.6Confident178 Ų17874.1 Ų74.167%0.67438%0.376SS*.THydrogen-bonded Turntrans-73.6137.3169.8-163.882000108.6
571P60.6Low72.9Confident84 Ų8473.4 Ų73.455%0.54536%0.363SS..THydrogen-bonded Turncis-105.526.916.441.9-36.8000114.9V573P571-V573 PolarHBondContact O-N 2.77Å
572F56.9Low74.6Confident136 Ų13671.5 Ų71.560%0.59636%0.355SS*.  trans-60.1140.8-177.8-63.3-60.7000111.6Y568 R569Y568-F572 HydrophobicContact CE2-CB 4.48Å; Y568-F572 WeakPolarHBondContact CE2-O 3.37Å; Y568-F572 VanDerWaalsContact CZ-O 3.22Å; Y568-F572 PolarHBondContact OH-O 3.2Å; R569-F572 HydrophobicContact CB-CD2 4.09Å; R569-F572 HydrophobicContact CB-CE2 4.17Å; R569-F572 WeakPolarHBondContact O-CB 3.31Å; R569-F572 WeakPolarHBondContact O-CD2 3.22Å; R569-F572 PolarHBondContact O-N 3.28Å; R569-F572 VanDerWaalsContact O-N 3.08Å
573V57.8Low75.5Confident141 Ų14175.1 Ų75.186%0.85536%0.357SS*.  trans-93.1-28.4-172.6-177.70000112P571P571-V573 PolarHBondContact O-N 2.77Å
574E66.5Low76.3Confident123 Ų12380.3 Ų80.358%0.57538%0.379SS*.SBendtrans-83.7150-179.3-61.3-173.3165.100111.6H637E574-H637 IonicContact OE1-ND1 3.78Å; E574-H637 PolarHBondContact OE1-ND1 2.89Å; E574-H637 IonicContact OE2-CE1 3.49Å; E574-H637 PolarHBondContact OE2-CE1 2.82Å; E574-H637 IonicContact OE2-ND1 3.43Å; E574-H637 PolarHBondContact OE2-ND1 3.3Å
575L75.7Confident76.8Confident63 Ų6383 Ų8333%0.3339%0.388SS..PPolyproline II helixtrans-84.9133.4175.5-67.8169.9000109.3S577 E681 R683L575-S577 PolarHBondContact O-N 2.9Å; L575-E681 HydrophobicContact CB-CG 4.28Å; L575-R683 HydrophobicContact CD1-CG 3.88Å; L575-R683 VanDerWaalsContact CD1-CZ 3.46Å; L575-R683 HydrophobicContact CD2-CG 4.05Å
576P81.6Confident77.2Confident20 Ų2083.9 Ų83.913%0.1339%0.392CS..PPolyproline II helixtrans-64123.6-18028.8-35.9000109.3L566 A682 F693L566-P576 HydrophobicContact CB-CB 4.06Å; L566-P576 HydrophobicContact CB-CG 4.32Å; L566-P576 HydrophobicContact CD2-CB 4.18Å; P576-A682 HydrophobicContact CG-CB 4.32Å; P576-A682 PolarHBondContact O-N 2.84Å; P576-A682 VanDerWaalsContact O-N 3.09Å; P576-F693 HydrophobicContact CG-CE2 3.65Å; P576-F693 HydrophobicContact CG-CZ 3.82Å
577S83.2Confident77.8Confident49 Ų4987.6 Ų87.634%0.34341%0.409SS..EExtended strand (participates in β ladder)trans-134.3151.9176.966.60000111.1L575 V680L575-S577 PolarHBondContact O-N 2.9Å; S577-V680 CarbonylContact C-O 3.6Å; S577-V680 WeakPolarHBondContact CA-O 3.48Å
578W86.7Confident78.3Confident58 Ų5884.4 Ų84.422%0.2240%0.395CS..EExtended strand (participates in β ladder)trans-138152.3179174.394000107.6T564 L566 V580 Y679 V680 L697 V700T564-W578 HydrophobicContact CG2-CG 4.26Å; L566-W578 HydrophobicContact CD2-CB 3.71Å; W578-V580 HydrophobicContact CH2-CG2 3.65Å; W578-V580 HydrophobicContact CZ3-CG2 3.53Å; W578-Y679 CarbonylContact O-C 3.57Å; W578-Y679 WeakPolarHBondContact O-CA 3.27Å; W578-V680 HydrophobicContact CE3-CB 4.5Å; W578-V680 HydrophobicContact CE3-CG2 4.06Å; W578-V680 HydrophobicContact CZ3-CG2 4.39Å; W578-V680 PolarHBondContact N-O 3.09Å; W578-V680 PolarHBondContact O-N 2.84Å; W578-L697 HydrophobicContact CB-CD1 4.31Å; W578-L697 HydrophobicContact CD2-CD1 4.45Å; W578-L697 HydrophobicContact CE3-CD1 4.27Å; W578-V700 HydrophobicContact CE3-CG2 4.07Å; W578-V700 HydrophobicContact CH2-CB 3.79Å; W578-V700 HydrophobicContact CH2-CG2 3.91Å; W578-V700 HydrophobicContact CZ3-CB 3.51Å; W578-V700 HydrophobicContact CZ3-CG1 3.85Å; W578-V700 HydrophobicContact CZ3-CG2 3.46Å; W578-V700 VanDerWaalsContact CZ3-CG2 3.46Å
579Y86Confident79Confident120 Ų12087.1 Ų87.147%0.47141%0.407SS..EExtended strand (participates in β ladder)trans-139.1153.6-17367.4-89.1000114.4D581 Y677 V678 Y679Y579-D581 HydrophobicContact CE2-CB 4.35Å; Y579-Y677 AromaticContact CD2-CD1 3.91Å; Y579-Y677 HydrophobicContact CD2-CD1 3.91Å; Y579-Y677 HydrophobicContact CD2-CE1 4.46Å; Y579-Y677 HydrophobicContact CE2-CD1 4.17Å; Y579-Y677 HydrophobicContact CE2-CE1 4.27Å; Y579-V678 VanDerWaalsContact CA-O 3.25Å; Y579-V678 WeakPolarHBondContact CA-O 3.28Å; Y579-Y679 HydrophobicContact CD1-CD1 4.43Å; Y579-Y679 AromaticContact CD1-CE1 3.77Å; Y579-Y679 HydrophobicContact CD1-CE1 3.77Å; Y579-Y679 HydrophobicContact CG-CD1 4.35Å; Y579-Y679 AromaticContact CG-CE1 3.83Å; Y579-Y679 HydrophobicContact CG-CE1 3.83Å
580V86.5Confident79.8Confident7 Ų781 Ų814%0.04238%0.384CS..EExtended strand (participates in β ladder)trans-99.4127.9162.5-169.80000108.2W578 L582 Y677 V678 V700 V702W578-V580 HydrophobicContact CH2-CG2 3.65Å; W578-V580 HydrophobicContact CZ3-CG2 3.53Å; V580-L582 HydrophobicContact CG1-CD2 3.89Å; V580-Y677 WeakPolarHBondContact O-CA 3.24Å; V580-V678 HydrophobicContact CB-CB 4.41Å; V580-V678 PolarHBondContact N-O 3.29Å; V580-V678 PolarHBondContact O-N 2.81Å; V580-V700 HydrophobicContact CG2-CG1 4.31Å; V580-V702 HydrophobicContact CB-CG2 4.29Å; V580-V702 HydrophobicContact CG1-CG2 4.47Å; V580-V702 HydrophobicContact CG2-CG2 4.07Å
581D88.4Confident81.1Confident52 Ų5272.5 Ų72.528%0.27835%0.352SS..EExtended strand (participates in β ladder)trans-92.2114.5163.1-173.6-15.9000108.4Y579 R583 R676 Y677Y579-D581 HydrophobicContact CE2-CB 4.35Å; D581-R583 PolarHBondContact O-N 3.33Å; D581-R583 VanDerWaalsContact OD1-CA 3.32Å; D581-R583 WeakPolarHBondContact OD1-CA 3.5Å; D581-R583 PolarHBondContact OD1-N 3.49Å; D581-R676 WeakPolarHBondContact OD1-CG 3.45Å; D581-R676 IonicContact OD1-CZ 3.04Å; D581-R676 IonicContact OD1-NE 3.38Å; D581-R676 PolarHBondContact OD1-NE 2.86Å; D581-R676 IonicContact OD1-NH2 2.81Å; D581-R676 PolarHBondContact OD1-NH2 3.21Å; D581-R676 IonicContact OD2-CZ 2.71Å; D581-R676 IonicContact OD2-NE 2.71Å; D581-R676 PolarHBondContact OD2-NE 2.89Å; D581-R676 IonicContact OD2-NH2 2.62Å; D581-R676 PolarHBondContact OD2-NH2 3.27Å; D581-Y677 HydrophobicContact CB-CD1 4.05Å; D581-Y677 HydrophobicContact CB-CE1 3.75Å; D581-Y677 VanDerWaalsContact CG-CE1 3.41Å; D581-Y677 VanDerWaalsContact OD2-CE1 3.31Å; D581-Y677 WeakPolarHBondContact OD2-CE1 3.24Å; D581-Y677 PolarHBondContact OD2-OH 2.84Å
582L86Confident82.4Confident30 Ų3068.9 Ų68.916%0.15733%0.328CS..EExtended strand (participates in β ladder)trans-78.51.1179.2-58.5177.7000112.9V580 E584 I586 V588 R676 V678 V702V580-L582 HydrophobicContact CG1-CD2 3.89Å; L582-E584 PolarHBondContact O-N 2.57Å; L582-I586 HydrophobicContact CB-CD1 4.11Å; L582-I586 HydrophobicContact CB-CG1 4.39Å; L582-I586 HydrophobicContact CD1-CB 4.13Å; L582-V588 HydrophobicContact CD1-CG2 3.7Å; L582-R676 VanDerWaalsContact CB-O 3.3Å; L582-R676 WeakPolarHBondContact CB-O 3.22Å; L582-R676 WeakPolarHBondContact CG-O 3.28Å; L582-R676 PolarHBondContact N-O 2.9Å; L582-V678 HydrophobicContact CD1-CG2 3.84Å; L582-V678 HydrophobicContact CG-CG2 4.28Å; L582-V702 HydrophobicContact CD1-CG1 4.37Å; L582-V702 HydrophobicContact CD2-CB 4.2Å; L582-V702 HydrophobicContact CD2-CG1 4.2Å; L582-V702 HydrophobicContact CD2-CG2 4.26Å
583R80.5Confident83.7Confident162 Ų16262.4 Ų62.461%0.61130%0.3SS*.EExtended strand (participates in β ladder)trans68.1-39-176-54.7179.1172.6-151.8-7.6114.8D581 R676D581-R583 PolarHBondContact O-N 3.33Å; D581-R583 VanDerWaalsContact OD1-CA 3.32Å; D581-R583 WeakPolarHBondContact OD1-CA 3.5Å; D581-R583 PolarHBondContact OD1-N 3.49Å; R583-R676 PolarHBondContact O-NE 3.48Å
584E85.6Confident84.8Confident130 Ų13056.3 Ų56.361%0.60726%0.261SS*.EExtended strand (participates in β ladder)trans-127.8178.2177.668.9-164.8155.900111.5L582 I586 R676L582-E584 PolarHBondContact O-N 2.57Å; E584-I586 HydrophobicContact CG-CD1 3.89Å; E584-I586 HydrophobicContact CG-CG1 3.62Å; E584-I586 PolarHBondContact O-N 3.09Å; E584-R676 WeakPolarHBondContact O-CA 3.4Å
585H87.8Confident85.5Confident112 Ų11250.6 Ų50.652%0.51924%0.235SC..EExtended strand (participates in β ladder)trans-85.2106.3178.2-69.4-104.9000110.3I674 G675H585-I674 HydrophobicContact CB-CG2 4.08Å; H585-G675 WeakPolarHBondContact CA-O 3.16Å
586I86.9Confident85Confident68 Ų6848.6 Ų48.635%0.34923%0.228SC..EExtended strand (participates in β ladder)trans-113.9149.6-175.8-55.4-174.7000110.2L582 E584 V588 I674 G675L582-I586 HydrophobicContact CB-CD1 4.11Å; L582-I586 HydrophobicContact CB-CG1 4.39Å; L582-I586 HydrophobicContact CD1-CB 4.13Å; E584-I586 HydrophobicContact CG-CD1 3.89Å; E584-I586 HydrophobicContact CG-CG1 3.62Å; E584-I586 PolarHBondContact O-N 3.09Å; I586-V588 PolarHBondContact O-N 3.02Å; I586-I674 WeakPolarHBondContact O-CA 3.48Å; I586-G675 PolarHBondContact N-O 2.79Å; I586-G675 PolarHBondContact O-N 2.86Å; I586-G675 VanDerWaalsContact O-N 3.14Å
587E91.9Very high84Confident87 Ų8748.7 Ų48.741%0.40723%0.232SC..EExtended strand (participates in β ladder)trans-74.1104.5171.5-171.9-157.416800111K589 P672 I674E587-K589 WeakPolarHBondContact OE1-CE 3.42Å; E587-K589 IonicContact OE1-NZ 3.4Å; E587-K589 PolarHBondContact OE1-NZ 3Å; E587-K589 IonicContact OE2-NZ 2.76Å; E587-K589 PolarHBondContact OE2-NZ 3.48Å; E587-P672 HydrophobicContact CG-CB 3.67Å; E587-P672 WeakPolarHBondContact OE1-CB 3.45Å; E587-P672 WeakPolarHBondContact OE1-CG 3.45Å; E587-I674 HydrophobicContact CB-CG1 4.47Å
588V88.2Confident83.3Confident1 Ų146.4 Ų46.41%0.00622%0.216CC..EExtended strand (participates in β ladder)trans-89.4120.5177.4-179.90000110.6L582 I586 V630 P672 L673 V678 V702L582-V588 HydrophobicContact CD1-CG2 3.7Å; I586-V588 PolarHBondContact O-N 3.02Å; V588-V630 HydrophobicContact CB-CG1 4.47Å; V588-V630 HydrophobicContact CB-CG2 3.98Å; V588-V630 HydrophobicContact CG1-CG2 3.87Å; V588-V630 HydrophobicContact CG2-CG1 4.24Å; V588-V630 HydrophobicContact CG2-CG2 4.29Å; V588-P672 CarbonylContact O-C 3.58Å; V588-P672 WeakPolarHBondContact O-CA 3.44Å; V588-L673 WeakPolarHBondContact CB-O 3.48Å; V588-L673 PolarHBondContact N-O 2.87Å; V588-L673 PolarHBondContact O-N 3.43Å; V588-V678 HydrophobicContact CG2-CG2 3.94Å; V588-V702 HydrophobicContact CB-CG1 4.35Å; V588-V702 HydrophobicContact CG1-CG1 3.78Å; V588-V702 HydrophobicContact CG2-CG1 3.86Å
589K88.8Confident81.6Confident80 Ų8044.9 Ų44.935%0.34822%0.219SC..EExtended strand (participates in β ladder)trans-103.3-18177.6-64178173.188.60112.6E587 C669 P672 Y703E587-K589 WeakPolarHBondContact OE1-CE 3.42Å; E587-K589 IonicContact OE1-NZ 3.4Å; E587-K589 PolarHBondContact OE1-NZ 3Å; E587-K589 IonicContact OE2-NZ 2.76Å; E587-K589 PolarHBondContact OE2-NZ 3.48Å; K589-C669 VanDerWaalsContact C-SG 3.57Å; K589-C669 PolarHBondContact O-N 2.89Å; K589-P672 HydrophobicContact CG-CB 4.15Å; K589-P672 HydrophobicContact CG-CG 4.28Å; K589-Y703 CarbonylContact C-O 3.55Å; K589-Y703 WeakPolarHBondContact CA-O 3.14Å; K589-Y703 HydrophobicContact CB-CD2 3.99Å; K589-Y703 HydrophobicContact CB-CE2 3.85Å; K589-Y703 PolarHBondContact N-O 2.77Å
590G88.9Confident80Confident0 Ų046.1 Ų46.10%022%0.223CC..EExtended strand (participates in β ladder)trans171.4-172167.300000114.8I667 Y703G590-I667 WeakPolarHBondContact CA-O 3.21Å; G590-Y703 VanDerWaalsContact CA-CZ 3.48Å; G590-Y703 PolarHBondContact N-O 3.5Å; G590-Y703 WeakPolarHBondContact O-CD1 3.42Å; G590-Y703 PolarHBondContact O-N 2.83Å
591V88.2Confident78Confident0 Ų052.6 Ų52.60%026%0.257CS..EExtended strand (participates in β ladder)trans-132.6141178.8-179.40000110.6I593 I628 I667 V678 V700 M701 V702V591-I593 HydrophobicContact CG1-CG1 3.84Å; V591-I628 HydrophobicContact CB-CD1 4.26Å; V591-I628 HydrophobicContact CB-CG1 4.3Å; V591-I628 HydrophobicContact CB-CG2 4.43Å; V591-I628 HydrophobicContact CG1-CD1 4.26Å; V591-I628 HydrophobicContact CG2-CD1 4.39Å; V591-I628 HydrophobicContact CG2-CG1 4.38Å; V591-I628 HydrophobicContact CG2-CG2 3.63Å; V591-I667 PolarHBondContact N-O 2.96Å; V591-I667 PolarHBondContact O-N 2.76Å; V591-V678 HydrophobicContact CG2-CG1 3.77Å; V591-V700 HydrophobicContact CG1-CG1 3.46Å; V591-V700 VanDerWaalsContact CG1-CG1 3.46Å; V591-M701 CarbonylContact C-O 3.43Å; V591-M701 VanDerWaalsContact CA-O 3.28Å; V591-M701 WeakPolarHBondContact CA-O 3.48Å; V591-V702 HydrophobicContact CG2-CG2 4.37Å
592V87.6Confident75.6Confident8 Ų851.3 Ų51.35%0.04826%0.255CS..EExtended strand (participates in β ladder)trans-113.6126164.5-1770000108.2Y594 R664 L665 M701 Y703V592-Y594 HydrophobicContact CG1-CE2 4.28Å; V592-R664 HydrophobicContact CG1-CG 3.93Å; V592-L665 CarbonylContact C-O 3.6Å; V592-L665 WeakPolarHBondContact CA-O 2.99Å; V592-M701 HydrophobicContact CB-CB 4.3Å; V592-M701 HydrophobicContact CB-CE 3.6Å; V592-M701 HydrophobicContact CB-CG 4.34Å; V592-M701 HydrophobicContact CG1-CE 3.66Å; V592-M701 HydrophobicContact CG2-CE 4.05Å; V592-M701 PolarHBondContact N-O 3.24Å; V592-M701 PolarHBondContact O-N 2.92Å; V592-Y703 HydrophobicContact CG2-CD1 4.27Å; V592-Y703 HydrophobicContact CG2-CE1 4.17Å
593I85.2Confident73.2Confident0 Ų060.3 Ų60.30%029%0.288CS..EExtended strand (participates in β ladder)trans-112.2129.3176.7-56.7177.4000108.2V591 T595 I628 R664 L665 I667 V680 L697 E699 V700V591-I593 HydrophobicContact CG1-CG1 3.84Å; I593-T595 HydrophobicContact CG2-CG2 4Å; I593-I628 HydrophobicContact CD1-CD1 4.11Å; I593-R664 CarbonylContact O-C 3.59Å; I593-R664 WeakPolarHBondContact O-CA 3.43Å; I593-L665 HydrophobicContact CB-CB 4.2Å; I593-L665 HydrophobicContact CB-CD1 4.28Å; I593-L665 HydrophobicContact CG2-CD1 4.41Å; I593-L665 PolarHBondContact N-O 2.04Å; I593-L665 PolarHBondContact O-N 3.43Å; I593-I667 HydrophobicContact CD1-CD1 4.23Å; I593-V680 HydrophobicContact CD1-CG1 3.78Å; I593-V680 HydrophobicContact CD1-CG2 4.24Å; I593-L697 HydrophobicContact CD1-CD2 4.39Å; I593-L697 HydrophobicContact CG2-CB 4.39Å; I593-L697 HydrophobicContact CG2-CD2 3.79Å; I593-E699 WeakPolarHBondContact CA-O 3.38Å; I593-V700 HydrophobicContact CG1-CG1 4.28Å; I593-V700 HydrophobicContact CG1-CG2 4.3Å; I593-V700 HydrophobicContact CG2-CG2 4.39Å
594Y81.6Confident71.1Confident13 Ų1362.2 Ų62.25%0.05130%0.296CS..EExtended strand (participates in β ladder)trans-90.9139.9161.9-70.5-82.7000110.1D496 M498 A499 V592 P663 R664 C698 E699 M701D496-Y594 HydrophobicContact CB-CE1 3.8Å; D496-Y594 PolarHBondContact OD2-OH 3.43Å; M498-Y594 WeakPolarHBondContact CB-OH 3.4Å; A499-Y594 HydrophobicContact CB-CD1 4.34Å; A499-Y594 HydrophobicContact CB-CD2 3.87Å; A499-Y594 HydrophobicContact CB-CE1 4.19Å; A499-Y594 HydrophobicContact CB-CE2 3.7Å; A499-Y594 HydrophobicContact CB-CG 4.19Å; V592-Y594 HydrophobicContact CG1-CE2 4.28Å; Y594-P663 WeakPolarHBondContact CA-O 3.38Å; Y594-R664 HydrophobicContact CD1-CB 3.95Å; Y594-R664 HydrophobicContact CD1-CG 4.05Å; Y594-R664 HydrophobicContact CE1-CB 3.79Å; Y594-R664 HydrophobicContact CE1-CG 3.6Å; Y594-R664 WeakPolarHBondContact OH-CD 3.43Å; Y594-R664 PolarHBondContact OH-NE 3.36Å; Y594-C698 PolarHBondContact O-N 3.03Å; Y594-E699 HydrophobicContact CD2-CB 4.16Å; Y594-E699 HydrophobicContact CD2-CG 4.41Å; Y594-E699 WeakPolarHBondContact CD2-OE2 3.09Å; Y594-E699 PolarHBondContact N-O 3.39Å; Y594-M701 HydrophobicContact CE2-CE 3.92Å; Y594-M701 HydrophobicContact CE2-SD 4.09Å
595T79.5Confident68.8Low2 Ų260.4 Ų60.41%0.01229%0.29CS..EExtended strand (participates in β ladder)trans-125.7161-176.783.90000110.7I593 G597 H598 S662 P663 L665 L696I593-T595 HydrophobicContact CG2-CG2 4Å; T595-G597 PolarHBondContact O-N 2.56Å; T595-G597 WeakPolarHBondContact OG1-CA 3.49Å; T595-G597 PolarHBondContact OG1-N 3.36Å; T595-H598 VanDerWaalsContact CB-CE1 3.45Å; T595-H598 WeakPolarHBondContact CB-CE1 3.48Å; T595-H598 VanDerWaalsContact CG2-CE1 3.42Å; T595-H598 WeakPolarHBondContact CG2-CE1 3.5Å; T595-S662 PolarHBondContact OG1-O 2.9Å; T595-P663 PolarHBondContact N-O 3.47Å; T595-P663 WeakPolarHBondContact OG1-CA 3.43Å; T595-L665 HydrophobicContact CG2-CD1 3.61Å; T595-L665 HydrophobicContact CG2-CG 3.87Å; T595-L696 WeakPolarHBondContact CA-O 3.02Å; T595-L696 WeakPolarHBondContact CB-O 3.18Å
596A65.8Low66.3Low22 Ų2257.9 Ų57.918%0.18228%0.28CS..SBendtrans-70.88.4171.100000114.1L696A596-L696 HydrophobicContact CB-CB 3.85Å; A596-L696 HydrophobicContact CB-CD2 3.96Å; A596-L696 HydrophobicContact CB-CG 4.33Å
597G61.3Low63.8Low22 Ų2259 Ų5923%0.22729%0.294CS..  trans65.1120-147.800000108.6T595 G599T595-G597 PolarHBondContact O-N 2.56Å; T595-G597 WeakPolarHBondContact OG1-CA 3.49Å; T595-G597 PolarHBondContact OG1-N 3.36Å; G597-G599 PolarHBondContact O-N 3.49Å
598H67.7Low61.1Low0 Ų059.7 Ų59.70%031%0.308CS..  trans-7555.2-175.8-67-26.7000113.2T595 S620 L623 L626 I660 F661 L696T595-H598 VanDerWaalsContact CB-CE1 3.45Å; T595-H598 WeakPolarHBondContact CB-CE1 3.48Å; T595-H598 VanDerWaalsContact CG2-CE1 3.42Å; T595-H598 WeakPolarHBondContact CG2-CE1 3.5Å; H598-S620 WeakPolarHBondContact O-CB 3.37Å; H598-L623 HydrophobicContact CB-CD2 3.91Å; H598-L623 WeakPolarHBondContact CD2-CD2 3.32Å; H598-L626 WeakPolarHBondContact NE2-CD1 3.38Å; H598-I660 PolarHBondContact CD2-O 2.73Å; H598-F661 HydrophobicContact CB-CD1 3.87Å; H598-F661 HydrophobicContact CB-CE1 4.37Å; H598-F661 WeakPolarHBondContact O-CD1 3.2Å; H598-F661 VanDerWaalsContact O-CE1 3.28Å; H598-F661 WeakPolarHBondContact O-CE1 3.45Å; H598-L696 PolarHBondContact CE1-N 3.04Å; H598-L696 VanDerWaalsContact CE1-N 3.28Å; H598-L696 PolarHBondContact CE1-O 3.15Å; H598-L696 PolarHBondContact ND1-N 3.05Å
599G51.6Low58.7Low27 Ų2761.9 Ų61.928%0.27832%0.32SS..SBendtrans94.5-12.116400000117.9G597 D601 G602 S620G597-G599 PolarHBondContact O-N 3.49Å; G599-D601 PolarHBondContact O-N 3.16Å; G599-G602 PolarHBondContact O-N 2.96Å; G599-S620 VanDerWaalsContact CA-OG 3.32Å; G599-S620 WeakPolarHBondContact CA-OG 3.42Å
600R52.3Low56Low146 Ų14661 Ų6155%0.55132%0.316SS*.THydrogen-bonded Turntrans-67.9-33-164.2-155.1173.7-170.3-153.219.3115D658 F661R600-D658 IonicContact CZ-OD1 2.79Å; R600-D658 IonicContact CZ-OD2 3.18Å; R600-D658 IonicContact NE-OD1 3.09Å; R600-D658 IonicContact NH1-OD1 3.48Å; R600-D658 PolarHBondContact NH1-OD1 2.54Å; R600-D658 IonicContact NH1-OD2 2.74Å; R600-D658 PolarHBondContact NH1-OD2 3.37Å; R600-D658 IonicContact NH2-OD1 2.76Å; R600-D658 PolarHBondContact NH2-OD1 2.86Å; R600-D658 IonicContact NH2-OD2 2.78Å; R600-D658 PolarHBondContact NH2-OD2 3.12Å; R600-F661 HydrophobicContact CB-CB 4.38Å; R600-F661 HydrophobicContact CB-CD1 4.24Å; R600-F661 HydrophobicContact CB-CG 4.22Å
601D43.4Very low53.2Low143 Ų14364 Ų6477%0.76535%0.346SS*.THydrogen-bonded Turntrans-119.422.3176.2-75.1-68.1000113G599 R603G599-D601 PolarHBondContact O-N 3.16Å; D601-R603 PolarHBondContact O-N 3.14Å
602G38Very low50.2Low24 Ų2469.5 Ų69.525%0.24739%0.385CS..G310 helixtrans-621.3-173.800000117G599 Y604 L606G599-G602 PolarHBondContact O-N 2.96Å; G602-Y604 PolarHBondContact O-N 2.75Å; G602-Y604 VanDerWaalsContact O-N 3.15Å; G602-L606 PolarHBondContact O-N 2.54Å
603R36.1Very low47.4Very low220 Ų22078.1 Ų78.183%0.8343%0.425SS*.G310 helixtrans-61.9-19.9-178.5-64.3-172.9-178.9-164.61.2114.2D601 S607D601-R603 PolarHBondContact O-N 3.14Å; R603-S607 PolarHBondContact O-OG 3.27Å; R603-S607 VanDerWaalsContact O-OG 3.13Å
604Y36.1Very low44.9Very low202 Ų20286 Ų8679%0.79246%0.461SS*.G310 helixtrans-114.71.5-173.8-71.4-73.8000115.8G602G602-Y604 PolarHBondContact O-N 2.75Å; G602-Y604 VanDerWaalsContact O-N 3.15Å
605L38.7Very low42.5Very low92 Ų9295.1 Ų95.148%0.48250%0.501SS..THydrogen-bonded Turntrans-123.7-17.2178-73.2171.8000114.5
606L34.6Very low40.5Very low58 Ų5897.9 Ų97.930%0.30452%0.518SS..SBendtrans-99.4-22-179.9-78143.3000113.9F490 G602 S608 L609 F610F490-L606 HydrophobicContact CD1-CD2 3.66Å; F490-L606 HydrophobicContact CE1-CD2 3.59Å; G602-L606 PolarHBondContact O-N 2.54Å; L606-S608 PolarHBondContact O-N 2.99Å; L606-L609 HydrophobicContact CD2-CD1 4.39Å; L606-L609 PolarHBondContact O-N 2.86Å; L606-F610 HydrophobicContact CD2-CE2 4.06Å
607S33.4Very low39.4Very low92 Ų92104.2 Ų104.264%0.64354%0.542SS*.THydrogen-bonded Turntrans-72.1-6.1-179.1460000114.7R603R603-S607 PolarHBondContact O-OG 3.27Å; R603-S607 VanDerWaalsContact O-OG 3.13Å
608S36.2Very low38.8Very low101 Ų101105.8 Ų105.871%0.70654%0.542SS*.THydrogen-bonded Turntrans-111.92.3172.565.20000113.9L606L606-S608 PolarHBondContact O-N 2.99Å
609L37.5Very low38.1Very low47 Ų47107.9 Ų107.925%0.24655%0.554CS.*THydrogen-bonded Turntrans-94.8-44.5179.9-77.8170.7000111.6F490 L606F490-L609 HydrophobicContact CD1-CD1 4.15Å; L606-L609 HydrophobicContact CD2-CD1 4.39Å; L606-L609 PolarHBondContact O-N 2.86Å
610F32.9Very low38.3Very low63 Ų63107.2 Ų107.228%0.27655%0.545SS..SBendtrans-85.1131.1176.7-62.1-72.5000111.3E488 F490 L606 F618E488-F610 WeakPolarHBondContact OE2-CE1 3.49Å; F490-F610 HydrophobicContact CE1-CE2 4.19Å; F490-F610 AromaticContact CE1-CZ 3.93Å; F490-F610 HydrophobicContact CE1-CZ 3.93Å; F490-F610 AromaticContact CZ-CZ 3.88Å; F490-F610 HydrophobicContact CZ-CZ 3.88Å; L606-F610 HydrophobicContact CD2-CE2 4.06Å; F610-F618 HydrophobicContact CZ-CE2 4.2Å
611G29.1Very low38.8Very low61 Ų61105.2 Ų105.263%0.62954%0.542SS*.PPolyproline II helixtrans-59.8167.9159.800000111.1E613G611-E613 PolarHBondContact O-N 3.03Å
612S26.3Very low40.4Very low117 Ų11798.5 Ų98.582%0.81851%0.506SS*.SBendtrans-54.7139.3170.749.60000110.8
613E28.1Very low42.5Very low189 Ų18997.4 Ų97.488%0.88349%0.494SS*.SBendtrans86.152.8170.7-48.7-176154.600118.4G611G611-E613 PolarHBondContact O-N 3.03Å
614E33.2Very low44.8Very low164 Ų16489.8 Ų89.877%0.76647%0.468SS*.  -156.5157.1124.5-120.7-179.6-172.800114.4T616E614-T616 PolarHBondContact O-N 3.4Å
615K31.8Very low47.2Very low205 Ų20582.7 Ų82.789%0.89144%0.44SS*.  trans-98.555.5-179.6-72.9-179.9-179.7167.90111.9K617K615-K617 PolarHBondContact O-N 2.72Å
616T36.7Very low49.5Very low60 Ų6078.3 Ų78.337%0.36842%0.417SS..  trans-70.462.5167.544.30000110.9E614 F618E614-T616 PolarHBondContact O-N 3.4Å; T616-F618 WeakPolarHBondContact O-CD2 3.38Å; T616-F618 PolarHBondContact O-N 3.35Å
617K42.5Very low52.2Low155 Ų15575.5 Ų75.567%0.67440%0.402SS*.  trans-71.975.7176.2-170.2-162.2178.4-158.60108.6K615 N619K615-K617 PolarHBondContact O-N 2.72Å; K617-N619 PolarHBondContact O-N 3.27Å; K617-N619 PolarHBondContact O-OD1 2.88Å
618F48.8Very low55Low55 Ų5571.1 Ų71.124%0.24137%0.372CS..  trans-44.2112.7-177.5-89.5-83.8000110.7F490 F610 T616 S620 A694F490-F618 HydrophobicContact CE1-CE2 4.17Å; F490-F618 HydrophobicContact CZ-CE2 4.13Å; F490-F618 HydrophobicContact CZ-CZ 4.4Å; F610-F618 HydrophobicContact CZ-CE2 4.2Å; T616-F618 WeakPolarHBondContact O-CD2 3.38Å; T616-F618 PolarHBondContact O-N 3.35Å; F618-S620 PolarHBondContact O-N 3.39Å; F618-S620 PolarHBondContact O-OG 3.34Å; F618-S620 VanDerWaalsContact O-OG 3.09Å; F618-A694 HydrophobicContact CD1-CB 3.84Å; F618-A694 HydrophobicContact CE1-CB 4.34Å
619N52.7Low57.7Low44 Ų4467.8 Ų67.824%0.23534%0.344CS..  trans-7741.1-176-79.4-37000111.9K617 E621 N622 E692K617-N619 PolarHBondContact O-N 3.27Å; K617-N619 PolarHBondContact O-OD1 2.88Å; N619-E621 PolarHBondContact O-N 2.78Å; N619-E621 VanDerWaalsContact O-N 3.1Å; N619-N622 VanDerWaalsContact O-CB 3.31Å; N619-N622 WeakPolarHBondContact O-CB 3.5Å; N619-N622 PolarHBondContact O-N 2.94Å; N619-E692 HydrophobicContact CB-CB 4.34Å; N619-E692 PolarHBondContact ND2-OE2 2.88Å
620S56.5Low60.3Low13 Ų1365.7 Ų65.79%0.09133%0.333CS..G310 helixtrans-53-24.1167.647.80000113H598 G599 F618 N622 L623H598-S620 WeakPolarHBondContact O-CB 3.37Å; G599-S620 VanDerWaalsContact CA-OG 3.32Å; G599-S620 WeakPolarHBondContact CA-OG 3.42Å; F618-S620 PolarHBondContact O-N 3.39Å; F618-S620 PolarHBondContact O-OG 3.34Å; F618-S620 VanDerWaalsContact O-OG 3.09Å; S620-N622 PolarHBondContact O-N 2.83Å; S620-L623 PolarHBondContact O-N 3.12Å; S620-L623 VanDerWaalsContact O-N 3.13Å
621E63Low63Low104 Ų10463 Ų6349%0.48632%0.322SS..G310 helixtrans-54.3-14.5165.2-97.3-162.9-121.800114.9N619 R655 R688N619-E621 PolarHBondContact O-N 2.78Å; N619-E621 VanDerWaalsContact O-N 3.1Å; E621-R655 PolarHBondContact O-NH1 2.78Å; E621-R655 PolarHBondContact O-NH2 3.37Å; E621-R688 IonicContact OE2-NH1 3.2Å
622N76.9Confident65.7Low3 Ų363 Ų632%0.01631%0.311CS..G310 helixtrans-101.71.2178.9-69.1-21.2000113.7N619 S620 E624 G684 V685 R688 S690 E692 F693N619-N622 VanDerWaalsContact O-CB 3.31Å; N619-N622 WeakPolarHBondContact O-CB 3.5Å; N619-N622 PolarHBondContact O-N 2.94Å; S620-N622 PolarHBondContact O-N 2.83Å; N622-E624 PolarHBondContact O-N 2.85Å; N622-G684 CarbonylContact O-C 3.53Å; N622-G684 WeakPolarHBondContact O-CA 3.43Å; N622-V685 WeakPolarHBondContact O-CG2 3.5Å; N622-V685 PolarHBondContact O-N 2.92Å; N622-R688 WeakPolarHBondContact OD1-CD 3.22Å; N622-R688 PolarHBondContact OD1-NH1 2.71Å; N622-S690 PolarHBondContact ND2-O 2.81Å; N622-S690 PolarHBondContact ND2-OG 2.88Å; N622-E692 WeakPolarHBondContact CB-O 3.19Å; N622-E692 PolarHBondContact ND2-O 3.19Å; N622-F693 HydrophobicContact CB-CB 4.13Å
623L82Confident68.3Low0 Ų063.2 Ų63.20%030%0.299CS..EExtended strand (participates in β ladder)trans-66.8131.5176.7-170.465.5000110.8H598 S620 R655 I660 A682 F693 A695H598-L623 HydrophobicContact CB-CD2 3.91Å; H598-L623 WeakPolarHBondContact CD2-CD2 3.32Å; S620-L623 PolarHBondContact O-N 3.12Å; S620-L623 VanDerWaalsContact O-N 3.13Å; L623-R655 PolarHBondContact O-NH1 2.88Å; L623-I660 HydrophobicContact CD2-CD1 3.86Å; L623-I660 HydrophobicContact CD2-CG1 3.86Å; L623-I660 HydrophobicContact CG-CD1 3.79Å; L623-I660 HydrophobicContact CG-CG1 4.32Å; L623-A682 HydrophobicContact CD1-CB 4.25Å; L623-F693 HydrophobicContact CD1-CD2 3.71Å; L623-F693 HydrophobicContact CD1-CE2 4.26Å; L623-F693 HydrophobicContact CD1-CG 4.34Å; L623-A695 HydrophobicContact CD1-CB 4.04Å; L623-A695 HydrophobicContact CD2-CB 3.79Å
624E83.7Confident70.8Confident60 Ų6056.6 Ų56.628%0.2827%0.273SS..EExtended strand (participates in β ladder)trans-108-46.2179.9-169.2-170.5117.700111.7N622 T654 R655 R683 V685 R686N622-E624 PolarHBondContact O-N 2.85Å; E624-T654 CarbonylContact O-C 3.55Å; E624-T654 VanDerWaalsContact O-CA 3.28Å; E624-T654 WeakPolarHBondContact O-CA 3.15Å; E624-R655 PolarHBondContact O-N 2.79Å; E624-R683 WeakPolarHBondContact CA-O 3.4Å; E624-R683 WeakPolarHBondContact CB-O 3.34Å; E624-R683 PolarHBondContact N-O 2.84Å; E624-V685 HydrophobicContact CB-CG2 3.88Å; E624-V685 HydrophobicContact CG-CG2 4.3Å; E624-V685 WeakPolarHBondContact OE2-CA 3.31Å; E624-R686 PolarHBondContact OE2-N 3.24Å; E624-R686 VanDerWaalsContact OE2-N 3.1Å
625R86.1Confident72.7Confident53 Ų5352.3 Ų52.320%0.225%0.25CC..EExtended strand (participates in β ladder)trans-154.9141.3-166.2173.4174.5169.8145.2-0.7112.8S627 F652 V653 T654 I660 R683R625-S627 PolarHBondContact NE-OG 2.83Å; R625-F652 HydrophobicContact CG-CB 4.5Å; R625-F652 VanDerWaalsContact CZ-CG 3.42Å; R625-F652 VanDerWaalsContact NH2-CG 3.35Å; R625-V653 WeakPolarHBondContact CA-O 3.49Å; R625-T654 HydrophobicContact CB-CG2 4.33Å; R625-T654 HydrophobicContact CG-CG2 4.25Å; R625-I660 VanDerWaalsContact CA-CD1 3.5Å; R625-R683 HydrophobicContact CB-CB 4.38Å; R625-R683 PolarHBondContact N-O 3.44Å; R625-R683 PolarHBondContact O-N 2.89Å
626L88.5Confident74Confident0 Ų049.7 Ų49.70%024%0.241CC..EExtended strand (participates in β ladder)trans-113.3134.5162.4-80.9165.4000108.6L566 H598 F652 V653 I660 L665 V680 E681 A682 A695 L697L566-L626 HydrophobicContact CD1-CD2 4.24Å; H598-L626 WeakPolarHBondContact NE2-CD1 3.38Å; L626-F652 CarbonylContact O-C 3.58Å; L626-F652 WeakPolarHBondContact O-CA 3.45Å; L626-F652 VanDerWaalsContact O-CB 3.27Å; L626-F652 WeakPolarHBondContact O-CB 3.48Å; L626-V653 HydrophobicContact CB-CG1 3.88Å; L626-V653 PolarHBondContact N-O 2.79Å; L626-V653 PolarHBondContact O-N 2.99Å; L626-I660 HydrophobicContact CB-CD1 4.46Å; L626-I660 HydrophobicContact CD1-CG1 4.32Å; L626-I660 HydrophobicContact CG-CD1 4.3Å; L626-L665 HydrophobicContact CD1-CD1 3.58Å; L626-V680 HydrophobicContact CD2-CG1 3.85Å; L626-E681 WeakPolarHBondContact CA-O 3.47Å; L626-A682 HydrophobicContact CD2-CB 3.69Å; L626-A695 HydrophobicContact CD2-CB 4.22Å; L626-L697 HydrophobicContact CD1-CD2 4.46Å; L626-L697 HydrophobicContact CD2-CD2 4.41Å
627S90.9Very high74.7Confident0 Ų053.6 Ų53.60%025%0.254CS..EExtended strand (participates in β ladder)trans-125.5140.4-177-45.40000110.5R625 E681R625-S627 PolarHBondContact NE-OG 2.83Å; S627-E681 PolarHBondContact N-O 3.41Å; S627-E681 PolarHBondContact O-N 2.91Å
628I92Very high74.7Confident0 Ų052.8 Ų52.80%026%0.257CS..EExtended strand (participates in β ladder)trans-109.8123.8178.6-53-59.5000109.3V591 I593 C650 G651 I667 V678 Y679 V680V591-I628 HydrophobicContact CB-CD1 4.26Å; V591-I628 HydrophobicContact CB-CG1 4.3Å; V591-I628 HydrophobicContact CB-CG2 4.43Å; V591-I628 HydrophobicContact CG1-CD1 4.26Å; V591-I628 HydrophobicContact CG2-CD1 4.39Å; V591-I628 HydrophobicContact CG2-CG1 4.38Å; V591-I628 HydrophobicContact CG2-CG2 3.63Å; I593-I628 HydrophobicContact CD1-CD1 4.11Å; I628-C650 HydrophobicContact CB-CB 4.03Å; I628-C650 HydrophobicContact CG2-CB 3.75Å; I628-C650 PolarHBondContact O-N 2.9Å; I628-G651 PolarHBondContact N-O 2.85Å; I628-I667 HydrophobicContact CB-CG2 4.5Å; I628-I667 HydrophobicContact CD1-CD1 4.14Å; I628-I667 HydrophobicContact CG1-CB 4.09Å; I628-I667 HydrophobicContact CG1-CD1 3.89Å; I628-I667 HydrophobicContact CG1-CG2 3.74Å; I628-V678 HydrophobicContact CG2-CG1 3.85Å; I628-Y679 WeakPolarHBondContact CA-O 3.47Å; I628-V680 HydrophobicContact CD1-CB 4.33Å; I628-V680 HydrophobicContact CD1-CG1 4.23Å; I628-V680 HydrophobicContact CD1-CG2 3.86Å
629Y91.8Very high74Confident30 Ų3055.4 Ų55.412%0.11828%0.278CS..EExtended strand (participates in β ladder)trans-117.1141.4173-57.9-92.2000110.3E631 S648 L649 V678 Y679 E681Y629-E631 WeakPolarHBondContact CB-OE1 3.2Å; Y629-S648 WeakPolarHBondContact CA-O 3.49Å; Y629-L649 HydrophobicContact CD1-CB 4.17Å; Y629-L649 HydrophobicContact CD1-CD1 4.22Å; Y629-L649 HydrophobicContact CE1-CB 4.05Å; Y629-L649 HydrophobicContact CE1-CD1 3.79Å; Y629-L649 HydrophobicContact CE2-CD1 4.44Å; Y629-V678 CarbonylContact O-C 3.58Å; Y629-V678 WeakPolarHBondContact O-CA 3.31Å; Y629-Y679 PolarHBondContact N-O 3.13Å; Y629-Y679 PolarHBondContact O-N 3.23Å; Y629-E681 HydrophobicContact CD2-CB 4.31Å; Y629-E681 HydrophobicContact CE2-CB 4.04Å; Y629-E681 HydrophobicContact CE2-CG 4.49Å; Y629-E681 WeakPolarHBondContact CE2-OE1 3.18Å
630V91.9Very high73.1Confident3 Ų363.3 Ų63.32%0.01831%0.31CS..EExtended strand (participates in β ladder)trans-110.9127.1171.8179.40000107.7V588 S648 C650 L673 Y677 V678V588-V630 HydrophobicContact CB-CG1 4.47Å; V588-V630 HydrophobicContact CB-CG2 3.98Å; V588-V630 HydrophobicContact CG1-CG2 3.87Å; V588-V630 HydrophobicContact CG2-CG1 4.24Å; V588-V630 HydrophobicContact CG2-CG2 4.29Å; V630-S648 PolarHBondContact N-O 3.27Å; V630-S648 WeakPolarHBondContact O-CB 3.31Å; V630-S648 PolarHBondContact O-N 2.82Å; V630-S648 VanDerWaalsContact O-N 3.1Å; V630-C650 HydrophobicContact CG2-CB 4.15Å; V630-L673 HydrophobicContact CB-CB 3.94Å; V630-L673 HydrophobicContact CB-CD1 4.04Å; V630-L673 HydrophobicContact CG1-CB 4.01Å; V630-L673 HydrophobicContact CG2-CB 4.12Å; V630-L673 HydrophobicContact CG2-CD1 4.05Å; V630-Y677 WeakPolarHBondContact CA-O 3.49Å; V630-V678 HydrophobicContact CG2-CG2 4.4Å
631E89.7Confident72.1Confident8 Ų868.2 Ų68.24%0.03734%0.34CS..EExtended strand (participates in β ladder)trans-134.9143.8-172.6-78.2164.7-130.300110.5Y629 R635 S647 R676 Y677 Y679Y629-E631 WeakPolarHBondContact CB-OE1 3.2Å; E631-R635 IonicContact OE1-CZ 2.78Å; E631-R635 IonicContact OE1-NE 3.55Å; E631-R635 PolarHBondContact OE1-NE 2.67Å; E631-R635 VanDerWaalsContact OE1-NE 3.14Å; E631-R635 IonicContact OE1-NH2 3.45Å; E631-R635 PolarHBondContact OE1-NH2 2.76Å; E631-R635 WeakPolarHBondContact OE2-CG 3.48Å; E631-R635 IonicContact OE2-CZ 3.47Å; E631-R635 IonicContact OE2-NE 3.56Å; E631-R635 PolarHBondContact OE2-NE 3.3Å; E631-S647 VanDerWaalsContact OE1-CB 3.22Å; E631-S647 WeakPolarHBondContact OE1-CB 3.38Å; E631-R676 PolarHBondContact O-N 2.68Å; E631-Y677 PolarHBondContact N-O 3.04Å; E631-Y677 PolarHBondContact O-N 3.42Å; E631-Y679 HydrophobicContact CB-CD2 4.25Å; E631-Y679 HydrophobicContact CB-CE2 4.1Å; E631-Y679 HydrophobicContact CG-CD2 4.39Å
632S86.2Confident70.6Confident59 Ų5971.7 Ų71.741%0.41336%0.361SS..SBendtrans-80.5-27.1178.8-74.20000113.3
633E81.6Confident68.5Low122 Ų12275.5 Ų75.557%0.5739%0.388SS*.SBendtrans-124153.3-173-65.8175.9164.100109.1Y677E633-Y677 VanDerWaalsContact C-CD2 3.43Å
634P80.8Confident66.4Low51 Ų5187.1 Ų87.133%0.33143%0.431SS..  trans-72.3144175.630.7-33.3000110.7H636 Y677P634-H636 PolarHBondContact O-CD2 2.62Å; P634-H636 VanDerWaalsContact O-CD2 3.29Å; P634-H636 PolarHBondContact O-N 2.75Å; P634-Y677 HydrophobicContact CB-CE1 4.13Å; P634-Y677 HydrophobicContact CB-CE2 4.04Å; P634-Y677 HydrophobicContact CG-CE2 4.26Å
635R72.2Confident64.7Low73 Ų7387 Ų8728%0.27544%0.437SS..  trans-65.8100.9170.5-68.2-179.7-179-168.8-0.4110.4E631 Y679 E681E631-R635 IonicContact OE1-CZ 2.78Å; E631-R635 IonicContact OE1-NE 3.55Å; E631-R635 PolarHBondContact OE1-NE 2.67Å; E631-R635 VanDerWaalsContact OE1-NE 3.14Å; E631-R635 IonicContact OE1-NH2 3.45Å; E631-R635 PolarHBondContact OE1-NH2 2.76Å; E631-R635 WeakPolarHBondContact OE2-CG 3.48Å; E631-R635 IonicContact OE2-CZ 3.47Å; E631-R635 IonicContact OE2-NE 3.56Å; E631-R635 PolarHBondContact OE2-NE 3.3Å; R635-Y679 HydrophobicContact CB-CE1 4.25Å; R635-Y679 HydrophobicContact CG-CE1 3.98Å; R635-Y679 HydrophobicContact CG-CE2 3.87Å; R635-Y679 PolarHBondContact N-OH 3.25Å; R635-E681 IonicContact CZ-OE2 2.59Å; R635-E681 IonicContact NH1-OE2 3.6Å; R635-E681 PolarHBondContact NH1-OE2 3.44Å; R635-E681 IonicContact NH2-OE2 3.98Å
636H60.2Low63.3Low151 Ų15188.8 Ų88.870%0.69946%0.458SS*.  trans-73.4127.8169.7-71.4-88.4000110.4P634 D638P634-H636 PolarHBondContact O-CD2 2.62Å; P634-H636 VanDerWaalsContact O-CD2 3.29Å; P634-H636 PolarHBondContact O-N 2.75Å; H636-D638 PolarHBondContact O-N 2.87Å
637H51.6Low62.3Low142 Ų14291.6 Ų91.666%0.65748%0.477SS*.  trans-78.4-3173.1-75.4-93.8000113.2E574E574-H637 IonicContact OE1-ND1 3.78Å; E574-H637 PolarHBondContact OE1-ND1 2.89Å; E574-H637 IonicContact OE2-CE1 3.49Å; E574-H637 PolarHBondContact OE2-CE1 2.82Å; E574-H637 IonicContact OE2-ND1 3.43Å; E574-H637 PolarHBondContact OE2-ND1 3.3Å
638D42.1Very low62.1Low138 Ų13893.7 Ų93.774%0.73849%0.492SS*.  trans-80.6132.3-176.6-91.1-52.8000113.9H636H636-D638 PolarHBondContact O-N 2.87Å
639T33.4Very low62Low109 Ų10996.4 Ų96.467%0.66951%0.507SS*.SBendtrans-59.2153.8-16462.90000117.6T641T639-T641 PolarHBondContact O-N 3.18Å
640K34.4Very low61.9Low210 Ų21095 Ų9591%0.91350%0.501SS*.  trans77.2-7.6151.7-72.1172.6178.2177.50121
641T35.2Very low61.8Low117 Ų11795.1 Ų95.172%0.71850%0.503SS*.  trans-85.9127.4172.741.10000112.1T639 S643T639-T641 PolarHBondContact O-N 3.18Å; T641-S643 PolarHBondContact O-N 3.07Å
642L31.2Very low61.8Low176 Ų17698.5 Ų98.592%0.92152%0.518SS*.  trans-8447.6-177.4-163.677000112.2R644L642-R644 PolarHBondContact O-N 3.01Å
643S32.6Very low61.9Low83 Ų8396.7 Ų96.758%0.5850%0.504SS*.  trans-71.3120171.945.70000109.7T641 S645T641-S643 PolarHBondContact O-N 3.07Å; S643-S645 PolarHBondContact O-N 3.5Å
644R39.3Very low62.1Low244 Ų24492.3 Ų92.392%0.92149%0.486SS*.  trans-75.971.9166.3-79176.2160.9170.9-6.5109.1L642 S646L642-R644 PolarHBondContact O-N 3.01Å; R644-S646 PolarHBondContact O-N 3.45Å; R644-S646 VanDerWaalsContact O-N 3.15Å
645S47.4Very low62Low58 Ų5893.3 Ų93.341%0.40648%0.483SS..  trans-59.2120164.356.90000107.7S643 S647S643-S645 PolarHBondContact O-N 3.5Å; S645-S647 PolarHBondContact O-N 2.98Å
646S56.6Low62.1Low90 Ų9095.6 Ų95.663%0.62950%0.499SS*.  trans-81.570.2-169560000110.8R644 S648R644-S646 PolarHBondContact O-N 3.45Å; R644-S646 VanDerWaalsContact O-N 3.15Å; S646-S648 PolarHBondContact O-N 2.74Å; S646-S648 PolarHBondContact O-OG 3.24Å
647S67.4Low62.3Low59 Ų5995.7 Ų95.741%0.41351%0.505SS..  trans-54.793.1178.245.90000111.2E631 S645 L649E631-S647 VanDerWaalsContact OE1-CB 3.22Å; E631-S647 WeakPolarHBondContact OE1-CB 3.38Å; S645-S647 PolarHBondContact O-N 2.98Å; S647-L649 PolarHBondContact O-N 3.19Å
648S85.8Confident63.2Low45 Ų4591.7 Ų91.732%0.31549%0.488SS..EExtended strand (participates in β ladder)trans-87.6103.1-167.8-66.80000108.6Y629 V630 S646 C650 L673Y629-S648 WeakPolarHBondContact CA-O 3.49Å; V630-S648 PolarHBondContact N-O 3.27Å; V630-S648 WeakPolarHBondContact O-CB 3.31Å; V630-S648 PolarHBondContact O-N 2.82Å; V630-S648 VanDerWaalsContact O-N 3.1Å; S646-S648 PolarHBondContact O-N 2.74Å; S646-S648 PolarHBondContact O-OG 3.24Å; S648-C650 PolarHBondContact O-N 3.03Å; S648-L673 WeakPolarHBondContact O-CD1 3.4Å
649L91Very high64.7Low57 Ų5787.2 Ų87.230%0.29847%0.471SS..EExtended strand (participates in β ladder)trans-63.299.3179.4-179.374000109.8Y629 S647 F652Y629-L649 HydrophobicContact CD1-CB 4.17Å; Y629-L649 HydrophobicContact CD1-CD1 4.22Å; Y629-L649 HydrophobicContact CE1-CB 4.05Å; Y629-L649 HydrophobicContact CE1-CD1 3.79Å; Y629-L649 HydrophobicContact CE2-CD1 4.44Å; S647-L649 PolarHBondContact O-N 3.19Å; L649-F652 HydrophobicContact CD2-CD1 4.06Å; L649-F652 HydrophobicContact CD2-CE1 4.37Å
650C89.6Confident66.8Low0 Ų082 Ų820%044%0.439CS..EExtended strand (participates in β ladder)trans-58.1-62.6171.3165.20000109.5I628 V630 S648 C669 R670 L673I628-C650 HydrophobicContact CB-CB 4.03Å; I628-C650 HydrophobicContact CG2-CB 3.75Å; I628-C650 PolarHBondContact O-N 2.9Å; V630-C650 HydrophobicContact CG2-CB 4.15Å; S648-C650 PolarHBondContact O-N 3.03Å; C650-C669 HydrophobicContact CB-CB 3.87Å; C650-C669 WeakPolarHBondContact CB-SG 3.36Å; C650-C669 CarbonylContact O-C 3.58Å; C650-C669 VanDerWaalsContact O-CA 3.27Å; C650-C669 WeakPolarHBondContact O-CA 3.46Å; C650-C669 WeakPolarHBondContact SG-CA 3.26Å; C650-C669 WeakPolarHBondContact SG-CB 3.13Å; C650-C669 PolarHBondContact SG-N 2.75Å; C650-C669 CovalentContact SG-SG 2.04Å; C650-C669 PolarHBondContact SG-SG 3.14Å; C650-R670 PolarHBondContact O-N 2.97Å; C650-L673 HydrophobicContact CB-CD1 3.93Å
651G88.9Confident68.8Low6 Ų673 Ų736%0.06240%0.4CS..EExtended strand (participates in β ladder)trans-167-179.8-17600000112I628 I667I628-G651 PolarHBondContact N-O 2.85Å; G651-I667 VanDerWaalsContact C-CG2 3.42Å
652F90.9Very high70.8Confident79 Ų7969.6 Ų69.635%0.34638%0.38SS..EExtended strand (participates in β ladder)trans-157.3152.4176.760.2-86.1000110.8R625 L626 L649 T654R625-F652 HydrophobicContact CG-CB 4.5Å; R625-F652 VanDerWaalsContact CZ-CG 3.42Å; R625-F652 VanDerWaalsContact NH2-CG 3.35Å; L626-F652 CarbonylContact O-C 3.58Å; L626-F652 WeakPolarHBondContact O-CA 3.45Å; L626-F652 VanDerWaalsContact O-CB 3.27Å; L626-F652 WeakPolarHBondContact O-CB 3.48Å; L649-F652 HydrophobicContact CD2-CD1 4.06Å; L649-F652 HydrophobicContact CD2-CE1 4.37Å; F652-T654 HydrophobicContact CD2-CG2 3.74Å; F652-T654 HydrophobicContact CE2-CG2 3.93Å
653V87.4Confident72.9Confident21 Ų2163.4 Ų63.413%0.12735%0.351CS..EExtended strand (participates in β ladder)trans-115.4148.8167.565.40000109.2R625 L626 A659 I660 L665 I667R625-V653 WeakPolarHBondContact CA-O 3.49Å; L626-V653 HydrophobicContact CB-CG1 3.88Å; L626-V653 PolarHBondContact N-O 2.79Å; L626-V653 PolarHBondContact O-N 2.99Å; V653-A659 HydrophobicContact CG2-CB 3.82Å; V653-I660 HydrophobicContact CG1-CD1 4.5Å; V653-I660 HydrophobicContact CG1-CG1 4.23Å; V653-L665 HydrophobicContact CG1-CD1 4.1Å; V653-L665 HydrophobicContact CG1-CD2 4.27Å; V653-L665 HydrophobicContact CG2-CD2 4.39Å; V653-I667 HydrophobicContact CB-CD1 4.23Å; V653-I667 HydrophobicContact CB-CG1 4.36Å; V653-I667 HydrophobicContact CG1-CD1 3.8Å; V653-I667 HydrophobicContact CG1-CG1 4.39Å
654T86Confident75.2Confident30 Ų3063.4 Ų63.418%0.18434%0.338CS..EExtended strand (participates in β ladder)trans-128.2171.8178.768.10000110.6E624 R625 F652 I656 I660E624-T654 CarbonylContact O-C 3.55Å; E624-T654 VanDerWaalsContact O-CA 3.28Å; E624-T654 WeakPolarHBondContact O-CA 3.15Å; R625-T654 HydrophobicContact CB-CG2 4.33Å; R625-T654 HydrophobicContact CG-CG2 4.25Å; F652-T654 HydrophobicContact CD2-CG2 3.74Å; F652-T654 HydrophobicContact CE2-CG2 3.93Å; T654-I656 PolarHBondContact O-N 3.44Å; T654-I656 VanDerWaalsContact O-N 3.11Å; T654-I656 WeakPolarHBondContact OG1-CB 3.25Å; T654-I656 WeakPolarHBondContact OG1-CG1 3.42Å; T654-I656 PolarHBondContact OG1-N 2.88Å; T654-I660 PolarHBondContact O-N 2.82Å
655R79.5Confident77.3Confident72 Ų7252 Ų5227%0.27230%0.296SS..SBendtrans-61.4-8.8172.2-152.9-172-174.7132.5-3.6115.3E621 L623 E624 N657 D658 I660 F661E621-R655 PolarHBondContact O-NH1 2.78Å; E621-R655 PolarHBondContact O-NH2 3.37Å; L623-R655 PolarHBondContact O-NH1 2.88Å; E624-R655 PolarHBondContact O-N 2.79Å; R655-N657 PolarHBondContact O-N 2.85Å; R655-D658 WeakPolarHBondContact O-CA 3.44Å; R655-D658 PolarHBondContact O-N 3.14Å; R655-I660 HydrophobicContact CB-CG2 4.14Å; R655-I660 HydrophobicContact CG-CG2 4.15Å; R655-F661 HydrophobicContact CG-CE2 3.55Å; R655-F661 HydrophobicContact CG-CZ 3.92Å
656I73Confident79.3Confident120 Ų12055.5 Ų55.562%0.61531%0.305SS*.G310 helixtrans-59134.1177.9-63.5172.7000109.7T654 D658 A659T654-I656 PolarHBondContact O-N 3.44Å; T654-I656 VanDerWaalsContact O-N 3.11Å; T654-I656 WeakPolarHBondContact OG1-CB 3.25Å; T654-I656 WeakPolarHBondContact OG1-CG1 3.42Å; T654-I656 PolarHBondContact OG1-N 2.88Å; I656-D658 PolarHBondContact O-N 3Å; I656-D658 VanDerWaalsContact O-N 3.09Å; I656-A659 WeakPolarHBondContact O-CB 3.34Å; I656-A659 PolarHBondContact O-N 2.87Å; I656-A659 VanDerWaalsContact O-N 3.14Å
657N66Low80.7Confident154 Ų15451.4 Ų51.482%0.82428%0.276SS*.G310 helixtrans52.326.2-174.3-57-16.8000113.7R655 A659R655-N657 PolarHBondContact O-N 2.85Å; N657-A659 PolarHBondContact O-N 3.02Å; N657-A659 VanDerWaalsContact O-N 3.07Å
658D69.2Low81.7Confident57 Ų5751.7 Ų51.731%0.30528%0.277SS..G310 helixtrans5816.6-177-62.1-54.9000114.7R600 R655 I656 I660 F661R600-D658 IonicContact CZ-OD1 2.79Å; R600-D658 IonicContact CZ-OD2 3.18Å; R600-D658 IonicContact NE-OD1 3.09Å; R600-D658 IonicContact NH1-OD1 3.48Å; R600-D658 PolarHBondContact NH1-OD1 2.54Å; R600-D658 IonicContact NH1-OD2 2.74Å; R600-D658 PolarHBondContact NH1-OD2 3.37Å; R600-D658 IonicContact NH2-OD1 2.76Å; R600-D658 PolarHBondContact NH2-OD1 2.86Å; R600-D658 IonicContact NH2-OD2 2.78Å; R600-D658 PolarHBondContact NH2-OD2 3.12Å; R655-D658 WeakPolarHBondContact O-CA 3.44Å; R655-D658 PolarHBondContact O-N 3.14Å; I656-D658 PolarHBondContact O-N 3Å; I656-D658 VanDerWaalsContact O-N 3.09Å; D658-I660 VanDerWaalsContact C-N 3.26Å; D658-I660 PolarHBondContact O-N 3.35Å; D658-I660 VanDerWaalsContact O-N 3.17Å; D658-F661 HydrophobicContact CB-CD2 3.9Å; D658-F661 WeakPolarHBondContact O-CB 3.3Å; D658-F661 PolarHBondContact O-N 2.88Å
659A73.1Confident81.9Confident44 Ų4450.3 Ų50.336%0.36427%0.267SS..G310 helixtrans-56.8-37.7-172.900000113.1V653 I656 N657 F661 S662 L665V653-A659 HydrophobicContact CG2-CB 3.82Å; I656-A659 WeakPolarHBondContact O-CB 3.34Å; I656-A659 PolarHBondContact O-N 2.87Å; I656-A659 VanDerWaalsContact O-N 3.14Å; N657-A659 PolarHBondContact O-N 3.02Å; N657-A659 VanDerWaalsContact O-N 3.07Å; A659-F661 PolarHBondContact O-N 2.99Å; A659-S662 VanDerWaalsContact O-CB 3.28Å; A659-S662 WeakPolarHBondContact O-CB 3.47Å; A659-S662 PolarHBondContact O-N 2.83Å; A659-L665 WeakPolarHBondContact O-CD2 3Å
660I79.2Confident81.7Confident0 Ų057.4 Ų57.40%029%0.29CS..G310 helixtrans-62.6-21.1176.6-157.9157.2000114H598 L623 R625 L626 V653 T654 R655 D658 S662H598-I660 PolarHBondContact CD2-O 2.73Å; L623-I660 HydrophobicContact CD2-CD1 3.86Å; L623-I660 HydrophobicContact CD2-CG1 3.86Å; L623-I660 HydrophobicContact CG-CD1 3.79Å; L623-I660 HydrophobicContact CG-CG1 4.32Å; R625-I660 VanDerWaalsContact CA-CD1 3.5Å; L626-I660 HydrophobicContact CB-CD1 4.46Å; L626-I660 HydrophobicContact CD1-CG1 4.32Å; L626-I660 HydrophobicContact CG-CD1 4.3Å; V653-I660 HydrophobicContact CG1-CD1 4.5Å; V653-I660 HydrophobicContact CG1-CG1 4.23Å; T654-I660 PolarHBondContact O-N 2.82Å; R655-I660 HydrophobicContact CB-CG2 4.14Å; R655-I660 HydrophobicContact CG-CG2 4.15Å; D658-I660 VanDerWaalsContact C-N 3.26Å; D658-I660 PolarHBondContact O-N 3.35Å; D658-I660 VanDerWaalsContact O-N 3.17Å; I660-S662 VanDerWaalsContact C-N 3.35Å
661F76.6Confident81.7Confident21 Ų2163.7 Ų63.79%0.09232%0.319CS..G310 helixtrans-87.7-4.1179.2-58.4-64.6000113.3H598 R600 R655 D658 A659H598-F661 HydrophobicContact CB-CD1 3.87Å; H598-F661 HydrophobicContact CB-CE1 4.37Å; H598-F661 WeakPolarHBondContact O-CD1 3.2Å; H598-F661 VanDerWaalsContact O-CE1 3.28Å; H598-F661 WeakPolarHBondContact O-CE1 3.45Å; R600-F661 HydrophobicContact CB-CB 4.38Å; R600-F661 HydrophobicContact CB-CD1 4.24Å; R600-F661 HydrophobicContact CB-CG 4.22Å; R655-F661 HydrophobicContact CG-CE2 3.55Å; R655-F661 HydrophobicContact CG-CZ 3.92Å; D658-F661 HydrophobicContact CB-CD2 3.9Å; D658-F661 WeakPolarHBondContact O-CB 3.3Å; D658-F661 PolarHBondContact O-N 2.88Å; A659-F661 PolarHBondContact O-N 2.99Å
662S76.4Confident81.6Confident45 Ų4566.7 Ų66.732%0.31534%0.337SS..SBendtrans-59.8138.4176.9-179.70000111.6T595 A659 I660 R664T595-S662 PolarHBondContact OG1-O 2.9Å; A659-S662 VanDerWaalsContact O-CB 3.28Å; A659-S662 WeakPolarHBondContact O-CB 3.47Å; A659-S662 PolarHBondContact O-N 2.83Å; I660-S662 VanDerWaalsContact C-N 3.35Å; S662-R664 WeakPolarHBondContact CB-O 3.46Å; S662-R664 PolarHBondContact O-N 2.87Å; S662-R664 VanDerWaalsContact O-N 3.14Å; S662-R664 PolarHBondContact OG-N 3.1Å; S662-R664 PolarHBondContact OG-O 3.07Å
663P74.3Confident81.6Confident47 Ų4763.9 Ų63.931%0.30533%0.326SS..SBendtrans-63.8-14.6172.528.2-35.6000112.6E493 Y594 T595E493-P663 HydrophobicContact CB-CB 4.24Å; Y594-P663 WeakPolarHBondContact CA-O 3.38Å; T595-P663 PolarHBondContact N-O 3.47Å; T595-P663 WeakPolarHBondContact OG1-CA 3.43Å
664R82.2Confident81.8Confident82 Ų8268.7 Ų68.731%0.30935%0.35SS..EExtended strand (participates in β ladder)trans-135.1120.5171.7-175.5-178.4172.6179.5-7110.6D496 V592 I593 Y594 S662D496-R664 WeakPolarHBondContact OD2-CD 3.38Å; D496-R664 IonicContact OD2-CZ 2.61Å; D496-R664 IonicContact OD2-NE 2.74Å; D496-R664 IonicContact OD2-NH1 3.8Å; D496-R664 PolarHBondContact OD2-NH1 2.86Å; V592-R664 HydrophobicContact CG1-CG 3.93Å; I593-R664 CarbonylContact O-C 3.59Å; I593-R664 WeakPolarHBondContact O-CA 3.43Å; Y594-R664 HydrophobicContact CD1-CB 3.95Å; Y594-R664 HydrophobicContact CD1-CG 4.05Å; Y594-R664 HydrophobicContact CE1-CB 3.79Å; Y594-R664 HydrophobicContact CE1-CG 3.6Å; Y594-R664 WeakPolarHBondContact OH-CD 3.43Å; Y594-R664 PolarHBondContact OH-NE 3.36Å; S662-R664 WeakPolarHBondContact CB-O 3.46Å; S662-R664 PolarHBondContact O-N 2.87Å; S662-R664 VanDerWaalsContact O-N 3.14Å; S662-R664 PolarHBondContact OG-N 3.1Å; S662-R664 PolarHBondContact OG-O 3.07Å
665L83Confident82Confident5 Ų567.3 Ų67.33%0.02634%0.341CS..EExtended strand (participates in β ladder)trans-103.2131.6174.9-52170.3000108.6V592 I593 T595 L626 V653 A659V592-L665 CarbonylContact C-O 3.6Å; V592-L665 WeakPolarHBondContact CA-O 2.99Å; I593-L665 HydrophobicContact CB-CB 4.2Å; I593-L665 HydrophobicContact CB-CD1 4.28Å; I593-L665 HydrophobicContact CG2-CD1 4.41Å; I593-L665 PolarHBondContact N-O 2.04Å; I593-L665 PolarHBondContact O-N 3.43Å; T595-L665 HydrophobicContact CG2-CD1 3.61Å; T595-L665 HydrophobicContact CG2-CG 3.87Å; L626-L665 HydrophobicContact CD1-CD1 3.58Å; V653-L665 HydrophobicContact CG1-CD1 4.1Å; V653-L665 HydrophobicContact CG1-CD2 4.27Å; V653-L665 HydrophobicContact CG2-CD2 4.39Å; A659-L665 WeakPolarHBondContact O-CD2 3Å
666H88.3Confident82.4Confident131 Ų13167.7 Ų67.761%0.60634%0.343SS*.EExtended strand (participates in β ladder)trans-114.6118170.6179.3-144.8000108.7Y703H666-Y703 AromaticContact CD2-CE1 3.96Å; H666-Y703 AromaticContact NE2-CE1 2.91Å; H666-Y703 WeakPolarHBondContact NE2-CE1 3.27Å; H666-Y703 AromaticContact NE2-CE2 3.7Å; H666-Y703 AromaticContact NE2-CZ 2.56Å; H666-Y703 PolarHBondContact NE2-OH 2.56Å
667I87.5Confident83.2Confident5 Ų562.7 Ų62.73%0.02632%0.316CS..EExtended strand (participates in β ladder)trans-12484.2-174.8-51.1177.2000107.7G590 V591 I593 I628 G651 V653G590-I667 WeakPolarHBondContact CA-O 3.21Å; V591-I667 PolarHBondContact N-O 2.96Å; V591-I667 PolarHBondContact O-N 2.76Å; I593-I667 HydrophobicContact CD1-CD1 4.23Å; I628-I667 HydrophobicContact CB-CG2 4.5Å; I628-I667 HydrophobicContact CD1-CD1 4.14Å; I628-I667 HydrophobicContact CG1-CB 4.09Å; I628-I667 HydrophobicContact CG1-CD1 3.89Å; I628-I667 HydrophobicContact CG1-CG2 3.74Å; G651-I667 VanDerWaalsContact C-CG2 3.42Å; V653-I667 HydrophobicContact CB-CD1 4.23Å; V653-I667 HydrophobicContact CB-CG1 4.36Å; V653-I667 HydrophobicContact CG1-CD1 3.8Å; V653-I667 HydrophobicContact CG1-CG1 4.39Å
668P88.3Confident84.4Confident64 Ų6455.4 Ų55.442%0.41628%0.277SS..EExtended strand (participates in β ladder)trans-66.3149.8173.528.9-35000110.9Y703P668-Y703 WeakPolarHBondContact CA-OH 3.19Å
669C89.4Confident85.4Confident17 Ų1753 Ų5312%0.11526%0.264CS..EExtended strand (participates in β ladder)trans-75.2146168.8-54.10000110.4K589 C650 Q671K589-C669 VanDerWaalsContact C-SG 3.57Å; K589-C669 PolarHBondContact O-N 2.89Å; C650-C669 HydrophobicContact CB-CB 3.87Å; C650-C669 WeakPolarHBondContact CB-SG 3.36Å; C650-C669 CarbonylContact O-C 3.58Å; C650-C669 VanDerWaalsContact O-CA 3.27Å; C650-C669 WeakPolarHBondContact O-CA 3.46Å; C650-C669 WeakPolarHBondContact SG-CA 3.26Å; C650-C669 WeakPolarHBondContact SG-CB 3.13Å; C650-C669 PolarHBondContact SG-N 2.75Å; C650-C669 CovalentContact SG-SG 2.04Å; C650-C669 PolarHBondContact SG-SG 3.14Å; C669-Q671 WeakPolarHBondContact CB-O 3.07Å; C669-Q671 PolarHBondContact O-N 2.8Å
670R86.8Confident86.2Confident205 Ų20550.9 Ų50.977%0.77425%0.246SC*.EExtended strand (participates in β ladder)trans-60.6-31.3176-72.8179.8168.4-172.5-5.4113.5C650C650-R670 PolarHBondContact O-N 2.97Å
671Q88.9Confident86.6Confident132 Ų13251.5 Ų51.562%0.61725%0.249SC*.EExtended strand (participates in β ladder)trans-148.5158.8171.565.7-172.829.800106.3C669 L673C669-Q671 WeakPolarHBondContact CB-O 3.07Å; C669-Q671 PolarHBondContact O-N 2.8Å; Q671-L673 HydrophobicContact CG-CD2 4.07Å
672P88.3Confident87.1Confident69 Ų6950.5 Ų50.545%0.44825%0.245SC..EExtended strand (participates in β ladder)trans-60.8142.4172-1830.9000111.3E587 V588 K589E587-P672 HydrophobicContact CG-CB 3.67Å; E587-P672 WeakPolarHBondContact OE1-CB 3.45Å; E587-P672 WeakPolarHBondContact OE1-CG 3.45Å; V588-P672 CarbonylContact O-C 3.58Å; V588-P672 WeakPolarHBondContact O-CA 3.44Å; K589-P672 HydrophobicContact CG-CB 4.15Å; K589-P672 HydrophobicContact CG-CG 4.28Å
673L90.8Very high87.5Confident20 Ų2051.4 Ų51.411%0.10524%0.242CC..EExtended strand (participates in β ladder)trans-127.2128.2-178.5-63.6175.5000109.6V588 V630 S648 C650 Q671V588-L673 WeakPolarHBondContact CB-O 3.48Å; V588-L673 PolarHBondContact N-O 2.87Å; V588-L673 PolarHBondContact O-N 3.43Å; V630-L673 HydrophobicContact CB-CB 3.94Å; V630-L673 HydrophobicContact CB-CD1 4.04Å; V630-L673 HydrophobicContact CG1-CB 4.01Å; V630-L673 HydrophobicContact CG2-CB 4.12Å; V630-L673 HydrophobicContact CG2-CD1 4.05Å; S648-L673 WeakPolarHBondContact O-CD1 3.4Å; C650-L673 HydrophobicContact CB-CD1 3.93Å; Q671-L673 HydrophobicContact CG-CD2 4.07Å
674I91.3Very high87.7Confident123 Ų12349.9 Ų49.963%0.63123%0.234SC*.EExtended strand (participates in β ladder)trans-88.2129.4175.9-59.3173.3000108.9H585 I586 E587H585-I674 HydrophobicContact CB-CG2 4.08Å; I586-I674 WeakPolarHBondContact O-CA 3.48Å; E587-I674 HydrophobicContact CB-CG1 4.47Å
675G88.9Confident87.5Confident0 Ų047.6 Ų47.60%023%0.229CC..EExtended strand (participates in β ladder)trans-173.4176.8176.100000112.2H585 I586H585-G675 WeakPolarHBondContact CA-O 3.16Å; I586-G675 PolarHBondContact N-O 2.79Å; I586-G675 PolarHBondContact O-N 2.86Å; I586-G675 VanDerWaalsContact O-N 3.14Å
676R89.5Confident86.8Confident80 Ų8057.3 Ų57.330%0.30227%0.265SS..EExtended strand (participates in β ladder)trans-107.8-32.1179.2176.5175.9165.1-172.5-5.9112.4D581 L582 R583 E584 E631D581-R676 WeakPolarHBondContact OD1-CG 3.45Å; D581-R676 IonicContact OD1-CZ 3.04Å; D581-R676 IonicContact OD1-NE 3.38Å; D581-R676 PolarHBondContact OD1-NE 2.86Å; D581-R676 IonicContact OD1-NH2 2.81Å; D581-R676 PolarHBondContact OD1-NH2 3.21Å; D581-R676 IonicContact OD2-CZ 2.71Å; D581-R676 IonicContact OD2-NE 2.71Å; D581-R676 PolarHBondContact OD2-NE 2.89Å; D581-R676 IonicContact OD2-NH2 2.62Å; D581-R676 PolarHBondContact OD2-NH2 3.27Å; L582-R676 VanDerWaalsContact CB-O 3.3Å; L582-R676 WeakPolarHBondContact CB-O 3.22Å; L582-R676 WeakPolarHBondContact CG-O 3.28Å; L582-R676 PolarHBondContact N-O 2.9Å; R583-R676 PolarHBondContact O-NE 3.48Å; E584-R676 WeakPolarHBondContact O-CA 3.4Å; E631-R676 PolarHBondContact O-N 2.68Å
677Y89.3Confident85.6Confident16 Ų1654.6 Ų54.66%0.06327%0.273CS..EExtended strand (participates in β ladder)trans-111.6130.8-175.9-62.2-83.9000110.9Y579 V580 D581 V630 E631 E633 P634 Y679Y579-Y677 AromaticContact CD2-CD1 3.91Å; Y579-Y677 HydrophobicContact CD2-CD1 3.91Å; Y579-Y677 HydrophobicContact CD2-CE1 4.46Å; Y579-Y677 HydrophobicContact CE2-CD1 4.17Å; Y579-Y677 HydrophobicContact CE2-CE1 4.27Å; V580-Y677 WeakPolarHBondContact O-CA 3.24Å; D581-Y677 HydrophobicContact CB-CD1 4.05Å; D581-Y677 HydrophobicContact CB-CE1 3.75Å; D581-Y677 VanDerWaalsContact CG-CE1 3.41Å; D581-Y677 VanDerWaalsContact OD2-CE1 3.31Å; D581-Y677 WeakPolarHBondContact OD2-CE1 3.24Å; D581-Y677 PolarHBondContact OD2-OH 2.84Å; V630-Y677 WeakPolarHBondContact CA-O 3.49Å; E631-Y677 PolarHBondContact N-O 3.04Å; E631-Y677 PolarHBondContact O-N 3.42Å; E633-Y677 VanDerWaalsContact C-CD2 3.43Å; P634-Y677 HydrophobicContact CB-CE1 4.13Å; P634-Y677 HydrophobicContact CB-CE2 4.04Å; P634-Y677 HydrophobicContact CG-CE2 4.26Å; Y677-Y679 HydrophobicContact CG-CE2 4.41Å
678V90.4Very high84.3Confident0 Ų059.5 Ų59.50%029%0.291CS..EExtended strand (participates in β ladder)trans-117.6102.9177.5-174.40000109.4Y579 V580 L582 V588 V591 I628 Y629 V630 V702Y579-V678 VanDerWaalsContact CA-O 3.25Å; Y579-V678 WeakPolarHBondContact CA-O 3.28Å; V580-V678 HydrophobicContact CB-CB 4.41Å; V580-V678 PolarHBondContact N-O 3.29Å; V580-V678 PolarHBondContact O-N 2.81Å; L582-V678 HydrophobicContact CD1-CG2 3.84Å; L582-V678 HydrophobicContact CG-CG2 4.28Å; V588-V678 HydrophobicContact CG2-CG2 3.94Å; V591-V678 HydrophobicContact CG2-CG1 3.77Å; I628-V678 HydrophobicContact CG2-CG1 3.85Å; Y629-V678 CarbonylContact O-C 3.58Å; Y629-V678 WeakPolarHBondContact O-CA 3.31Å; V630-V678 HydrophobicContact CG2-CG2 4.4Å; V678-V702 HydrophobicContact CB-CG2 4.11Å; V678-V702 HydrophobicContact CG1-CG2 4.11Å; V678-V702 HydrophobicContact CG2-CG1 4.25Å; V678-V702 HydrophobicContact CG2-CG2 4.08Å
679Y90.3Very high82.6Confident7 Ų769.3 Ų69.33%0.02732%0.32CS..EExtended strand (participates in β ladder)trans-89.6127-177.2-71.2-86.3000111.7W578 Y579 I628 Y629 E631 R635 Y677W578-Y679 CarbonylContact O-C 3.57Å; W578-Y679 WeakPolarHBondContact O-CA 3.27Å; Y579-Y679 HydrophobicContact CD1-CD1 4.43Å; Y579-Y679 AromaticContact CD1-CE1 3.77Å; Y579-Y679 HydrophobicContact CD1-CE1 3.77Å; Y579-Y679 HydrophobicContact CG-CD1 4.35Å; Y579-Y679 AromaticContact CG-CE1 3.83Å; Y579-Y679 HydrophobicContact CG-CE1 3.83Å; I628-Y679 WeakPolarHBondContact CA-O 3.47Å; Y629-Y679 PolarHBondContact N-O 3.13Å; Y629-Y679 PolarHBondContact O-N 3.23Å; E631-Y679 HydrophobicContact CB-CD2 4.25Å; E631-Y679 HydrophobicContact CB-CE2 4.1Å; E631-Y679 HydrophobicContact CG-CD2 4.39Å; R635-Y679 HydrophobicContact CB-CE1 4.25Å; R635-Y679 HydrophobicContact CG-CE1 3.98Å; R635-Y679 HydrophobicContact CG-CE2 3.87Å; R635-Y679 PolarHBondContact N-OH 3.25Å; Y677-Y679 HydrophobicContact CG-CE2 4.41Å
680V89.9Confident81Confident0 Ų070.6 Ų70.60%033%0.329CS..EExtended strand (participates in β ladder)trans-97.5117.9165.4-173.50000108.2L566 S577 W578 I593 L626 I628 L697 V700L566-V680 HydrophobicContact CD1-CG1 4.17Å; S577-V680 CarbonylContact C-O 3.6Å; S577-V680 WeakPolarHBondContact CA-O 3.48Å; W578-V680 HydrophobicContact CE3-CB 4.5Å; W578-V680 HydrophobicContact CE3-CG2 4.06Å; W578-V680 HydrophobicContact CZ3-CG2 4.39Å; W578-V680 PolarHBondContact N-O 3.09Å; W578-V680 PolarHBondContact O-N 2.84Å; I593-V680 HydrophobicContact CD1-CG1 3.78Å; I593-V680 HydrophobicContact CD1-CG2 4.24Å; L626-V680 HydrophobicContact CD2-CG1 3.85Å; I628-V680 HydrophobicContact CD1-CB 4.33Å; I628-V680 HydrophobicContact CD1-CG1 4.23Å; I628-V680 HydrophobicContact CD1-CG2 3.86Å; V680-L697 HydrophobicContact CB-CD1 4.03Å; V680-L697 HydrophobicContact CG1-CD1 3.75Å; V680-L697 HydrophobicContact CG1-CD2 4.13Å; V680-L697 HydrophobicContact CG2-CD1 4.42Å; V680-V700 HydrophobicContact CG2-CG1 4.04Å; V680-V700 HydrophobicContact CG2-CG2 4.41Å
681E88.3Confident79.8Confident13 Ų1365.4 Ų65.46%0.06131%0.314CS..EExtended strand (participates in β ladder)trans-124.8122.3-173.6-173.2-178.596.600111.1L575 L626 S627 Y629 R635 R683L575-E681 HydrophobicContact CB-CG 4.28Å; L626-E681 WeakPolarHBondContact CA-O 3.47Å; S627-E681 PolarHBondContact N-O 3.41Å; S627-E681 PolarHBondContact O-N 2.91Å; Y629-E681 HydrophobicContact CD2-CB 4.31Å; Y629-E681 HydrophobicContact CE2-CB 4.04Å; Y629-E681 HydrophobicContact CE2-CG 4.49Å; Y629-E681 WeakPolarHBondContact CE2-OE1 3.18Å; R635-E681 IonicContact CZ-OE2 2.59Å; R635-E681 IonicContact NH1-OE2 3.6Å; R635-E681 PolarHBondContact NH1-OE2 3.44Å; R635-E681 IonicContact NH2-OE2 3.98Å; E681-R683 IonicContact OE1-CZ 2.71Å; E681-R683 IonicContact OE1-NH1 3.84Å; E681-R683 PolarHBondContact OE1-NH1 2.97Å; E681-R683 IonicContact OE1-NH2 3.53Å; E681-R683 PolarHBondContact OE1-NH2 2.82Å
682A87.2Confident79Confident0 Ų062.7 Ų62.70%030%0.301CS..EExtended strand (participates in β ladder)trans-99.4144.5-175.900000112.7L566 P576 L623 L626 F693 A695L566-A682 HydrophobicContact CB-CB 4.06Å; L566-A682 HydrophobicContact CD1-CB 3.8Å; P576-A682 HydrophobicContact CG-CB 4.32Å; P576-A682 PolarHBondContact O-N 2.84Å; P576-A682 VanDerWaalsContact O-N 3.09Å; L623-A682 HydrophobicContact CD1-CB 4.25Å; L626-A682 HydrophobicContact CD2-CB 3.69Å; A682-F693 HydrophobicContact CB-CD2 4.42Å; A682-F693 HydrophobicContact CB-CE2 3.63Å; A682-F693 HydrophobicContact CB-CZ 4.46Å; A682-F693 WeakPolarHBondContact O-CZ 3.48Å; A682-A695 HydrophobicContact CB-CB 4.26Å
683R84.8Confident78.6Confident64 Ų6459.8 Ų59.824%0.24228%0.281CS..EExtended strand (participates in β ladder)trans-135.7138.6177.6-74.6-176173.181.811.1111.7L575 E624 R625 E681L575-R683 HydrophobicContact CD1-CG 3.88Å; L575-R683 VanDerWaalsContact CD1-CZ 3.46Å; L575-R683 HydrophobicContact CD2-CG 4.05Å; E624-R683 WeakPolarHBondContact CA-O 3.4Å; E624-R683 WeakPolarHBondContact CB-O 3.34Å; E624-R683 PolarHBondContact N-O 2.84Å; R625-R683 HydrophobicContact CB-CB 4.38Å; R625-R683 PolarHBondContact N-O 3.44Å; R625-R683 PolarHBondContact O-N 2.89Å; E681-R683 IonicContact OE1-CZ 2.71Å; E681-R683 IonicContact OE1-NH1 3.84Å; E681-R683 PolarHBondContact OE1-NH1 2.97Å; E681-R683 IonicContact OE1-NH2 3.53Å; E681-R683 PolarHBondContact OE1-NH2 2.82Å
684G79.3Confident77.9Confident14 Ų1458.9 Ų58.914%0.14428%0.277CS..EExtended strand (participates in β ladder)trans-91.4167175.900000114.1N622 R686 F693N622-G684 CarbonylContact O-C 3.53Å; N622-G684 WeakPolarHBondContact O-CA 3.43Å; G684-R686 PolarHBondContact O-N 2.71Å; G684-F693 VanDerWaalsContact N-CD1 3.31Å
685V77.5Confident77.4Confident35 Ų3553 Ų5321%0.21225%0.247CC..  trans-66.2114.3-176.3171.50000110.5N622 E624 G687 R688N622-V685 WeakPolarHBondContact O-CG2 3.5Å; N622-V685 PolarHBondContact O-N 2.92Å; E624-V685 HydrophobicContact CB-CG2 3.88Å; E624-V685 HydrophobicContact CG-CG2 4.3Å; E624-V685 WeakPolarHBondContact OE2-CA 3.31Å; V685-G687 PolarHBondContact O-N 2.83Å; V685-R688 HydrophobicContact CG1-CG 4.25Å
686R67.6Low77Confident208 Ų20854 Ų5479%0.78525%0.252SS*.THydrogen-bonded Turntrans-57.7128.6174.7-68.2178.1169.1-172.5-4.3110.9E624 G684E624-R686 PolarHBondContact OE2-N 3.24Å; E624-R686 VanDerWaalsContact OE2-N 3.1Å; G684-R686 PolarHBondContact O-N 2.71Å
687G62.4Low76.7Confident74 Ų7450.3 Ų50.376%0.76324%0.238SC*.THydrogen-bonded Turntrans95.61.9173.800000116.6V685V685-G687 PolarHBondContact O-N 2.83Å
688R61.7Low76.3Confident108 Ų10850.4 Ų50.441%0.40824%0.241SC..  trans-84.9145.1167-76.7-170.4165.8-160.2-6.4111.6E621 N622 V685E621-R688 IonicContact OE2-NH1 3.2Å; N622-R688 WeakPolarHBondContact OD1-CD 3.22Å; N622-R688 PolarHBondContact OD1-NH1 2.71Å; V685-R688 HydrophobicContact CG1-CG 4.25Å
689W51.2Low76Confident271 Ų27151.8 Ų51.8100%1.02725%0.247SC*.SBendtrans-66.3-46.6-178.3-100.547.7000112.6Q691W689-Q691 PolarHBondContact O-N 2.72Å
690S55.7Low75.6Confident44 Ų4452 Ų5231%0.30825%0.249SC..  trans-78.3106.8157.153.90000108N622 E692N622-S690 PolarHBondContact ND2-O 2.81Å; N622-S690 PolarHBondContact ND2-OG 2.88Å; S690-E692 PolarHBondContact O-N 3.04Å
691Q63.5Low75.4Confident96 Ų9652.8 Ų52.845%0.44925%0.253SS..  trans-76.4-4.1165.6-67.1-171.220.400111.9Y568 W689 F693Y568-Q691 HydrophobicContact CD1-CB 4.47Å; Y568-Q691 VanDerWaalsContact CD1-O 3.28Å; Y568-Q691 WeakPolarHBondContact CD1-O 3.43Å; Y568-Q691 HydrophobicContact CE1-CB 3.84Å; W689-Q691 PolarHBondContact O-N 2.72Å; Q691-F693 VanDerWaalsContact O-CD1 3.23Å; Q691-F693 WeakPolarHBondContact O-CD1 3.14Å
692E71.9Confident75.4Confident75 Ų7554.3 Ų54.335%0.3526%0.263SS..  trans-56132.5178.1-54.1168.5152.200112.1Y568 N619 N622 S690Y568-E692 VanDerWaalsContact O-CA 3.26Å; Y568-E692 WeakPolarHBondContact O-CA 3.3Å; N619-E692 HydrophobicContact CB-CB 4.34Å; N619-E692 PolarHBondContact ND2-OE2 2.88Å; N622-E692 WeakPolarHBondContact CB-O 3.19Å; N622-E692 PolarHBondContact ND2-O 3.19Å; S690-E692 PolarHBondContact O-N 3.04Å
693F79Confident75.5Confident7 Ų758 Ų583%0.03128%0.278CS..EExtended strand (participates in β ladder)trans-150.4162.7172.261.2-92.8000110.6E567 Y568 P576 N622 L623 A682 G684 Q691E567-F693 WeakPolarHBondContact CA-O 3.48Å; Y568-F693 HydrophobicContact CD1-CD1 4.11Å; Y568-F693 AromaticContact CD1-CE1 3.78Å; Y568-F693 HydrophobicContact CD1-CE1 3.78Å; Y568-F693 HydrophobicContact CD2-CE1 4.43Å; Y568-F693 HydrophobicContact CG-CD1 4.21Å; Y568-F693 AromaticContact CG-CE1 3.59Å; Y568-F693 HydrophobicContact CG-CE1 3.59Å; Y568-F693 AromaticContact CG-CZ 3.96Å; Y568-F693 HydrophobicContact CG-CZ 3.96Å; Y568-F693 PolarHBondContact N-O 2.76Å; Y568-F693 PolarHBondContact O-N 2.72Å; P576-F693 HydrophobicContact CG-CE2 3.65Å; P576-F693 HydrophobicContact CG-CZ 3.82Å; N622-F693 HydrophobicContact CB-CB 4.13Å; L623-F693 HydrophobicContact CD1-CD2 3.71Å; L623-F693 HydrophobicContact CD1-CE2 4.26Å; L623-F693 HydrophobicContact CD1-CG 4.34Å; A682-F693 HydrophobicContact CB-CD2 4.42Å; A682-F693 HydrophobicContact CB-CE2 3.63Å; A682-F693 HydrophobicContact CB-CZ 4.46Å; A682-F693 WeakPolarHBondContact O-CZ 3.48Å; G684-F693 VanDerWaalsContact N-CD1 3.31Å; Q691-F693 VanDerWaalsContact O-CD1 3.23Å; Q691-F693 WeakPolarHBondContact O-CD1 3.14Å
694A76.9Confident75Confident1 Ų157.7 Ų57.71%0.00828%0.279CS..EExtended strand (participates in β ladder)trans-136.1138.4170.300000110.7I565 L566 E567 F618I565-A694 HydrophobicContact CG2-CB 3.93Å; L566-A694 WeakPolarHBondContact O-CA 3.43Å; E567-A694 HydrophobicContact CG-CB 4.4Å; F618-A694 HydrophobicContact CD1-CB 3.84Å; F618-A694 HydrophobicContact CE1-CB 4.34Å
695A79.9Confident74.8Confident0 Ų060 Ų600%029%0.287CS..EExtended strand (participates in β ladder)trans-121.7119.716800000109.8L566 L623 L626 A682L566-A695 HydrophobicContact CB-CB 4.26Å; L566-A695 PolarHBondContact N-O 2.85Å; L566-A695 PolarHBondContact O-N 2.83Å; L623-A695 HydrophobicContact CD1-CB 4.04Å; L623-A695 HydrophobicContact CD2-CB 3.79Å; L626-A695 HydrophobicContact CD2-CB 4.22Å; A682-A695 HydrophobicContact CB-CB 4.26Å
696L81.4Confident74.6Confident21 Ų2161.4 Ų61.411%0.1129%0.291CS..EExtended strand (participates in β ladder)trans-91.7106.4-179.7-62.994.9000110.6F490 T564 I565 T595 A596 H598F490-L696 HydrophobicContact CB-CD2 3.51Å; F490-L696 HydrophobicContact CD1-CD2 4.45Å; F490-L696 HydrophobicContact CG-CD2 4.02Å; T564-L696 CarbonylContact O-C 3.17Å; T564-L696 WeakPolarHBondContact O-CA 3.19Å; I565-L696 HydrophobicContact CD1-CD2 4.31Å; I565-L696 HydrophobicContact CG1-CD2 4.25Å; I565-L696 HydrophobicContact CG1-CG 4.23Å; T595-L696 WeakPolarHBondContact CA-O 3.02Å; T595-L696 WeakPolarHBondContact CB-O 3.18Å; A596-L696 HydrophobicContact CB-CB 3.85Å; A596-L696 HydrophobicContact CB-CD2 3.96Å; A596-L696 HydrophobicContact CB-CG 4.33Å; H598-L696 PolarHBondContact CE1-N 3.04Å; H598-L696 VanDerWaalsContact CE1-N 3.28Å; H598-L696 PolarHBondContact CE1-O 3.15Å; H598-L696 PolarHBondContact ND1-N 3.05Å
697L82.2Confident75Confident3 Ų352.8 Ų52.82%0.01626%0.262CS..EExtended strand (participates in β ladder)trans-92.5109.9174.8-41.6178.1000107.9C563 T564 L566 W578 I593 L626 V680 V700C563-L697 CarbonylContact C-O 3.58Å; C563-L697 WeakPolarHBondContact CA-O 3.25Å; T564-L697 HydrophobicContact CG2-CB 3.82Å; T564-L697 HydrophobicContact CG2-CD1 4.28Å; T564-L697 HydrophobicContact CG2-CG 4.33Å; T564-L697 PolarHBondContact N-O 3.29Å; T564-L697 PolarHBondContact O-N 3.1Å; L566-L697 HydrophobicContact CD1-CD1 3.83Å; L566-L697 HydrophobicContact CD1-CG 4.36Å; L566-L697 HydrophobicContact CG-CD1 3.98Å; L566-L697 HydrophobicContact CG-CG 4.34Å; W578-L697 HydrophobicContact CB-CD1 4.31Å; W578-L697 HydrophobicContact CD2-CD1 4.45Å; W578-L697 HydrophobicContact CE3-CD1 4.27Å; I593-L697 HydrophobicContact CD1-CD2 4.39Å; I593-L697 HydrophobicContact CG2-CB 4.39Å; I593-L697 HydrophobicContact CG2-CD2 3.79Å; L626-L697 HydrophobicContact CD1-CD2 4.46Å; L626-L697 HydrophobicContact CD2-CD2 4.41Å; V680-L697 HydrophobicContact CB-CD1 4.03Å; V680-L697 HydrophobicContact CG1-CD1 3.75Å; V680-L697 HydrophobicContact CG1-CD2 4.13Å; V680-L697 HydrophobicContact CG2-CD1 4.42Å; L697-V700 HydrophobicContact CB-CG2 4.21Å; L697-V700 HydrophobicContact CD1-CG2 4.32Å
698C81.6Confident75.8Confident18 Ų1851.4 Ų51.412%0.12223%0.23CC..EExtended strand (participates in β ladder)trans-87.5-23.7-179.7-64.30000113.3C563 Y594C563-C698 HydrophobicContact CB-CB 3.92Å; C563-C698 WeakPolarHBondContact CB-SG 3.27Å; C563-C698 VanDerWaalsContact SG-CA 3.51Å; C563-C698 WeakPolarHBondContact SG-CB 3.23Å; C563-C698 CovalentContact SG-SG 2.04Å; C563-C698 PolarHBondContact SG-SG 2.84Å; Y594-C698 PolarHBondContact O-N 3.03Å
699E83Confident76.8Confident29 Ų2947.7 Ų47.714%0.13622%0.218CC..EExtended strand (participates in β ladder)trans-169.2145.6179.2-175.1-178.5-170.400107.7A499 L500 A502 I593 Y594 M701A499-E699 VanDerWaalsContact CA-CD 3.5Å; A499-E699 VanDerWaalsContact CA-OE1 3.28Å; A499-E699 WeakPolarHBondContact CA-OE1 3.29Å; A499-E699 WeakPolarHBondContact CA-OE2 3.15Å; A499-E699 WeakPolarHBondContact CB-OE2 3.25Å; L500-E699 PolarHBondContact N-OE1 3.08Å; A502-E699 HydrophobicContact CB-CG 3.6Å; A502-E699 WeakPolarHBondContact CB-OE1 2.94Å; I593-E699 WeakPolarHBondContact CA-O 3.38Å; Y594-E699 HydrophobicContact CD2-CB 4.16Å; Y594-E699 HydrophobicContact CD2-CG 4.41Å; Y594-E699 WeakPolarHBondContact CD2-OE2 3.09Å; Y594-E699 PolarHBondContact N-O 3.39Å; E699-M701 HydrophobicContact CG-CG 4.34Å
700V82.4Confident78.6Confident10 Ų1031.7 Ų31.76%0.06116%0.161CC..EExtended strand (participates in β ladder)trans-135112.7179.1-176.60000109.1W578 V580 V591 I593 V680 L697W578-V700 HydrophobicContact CE3-CG2 4.07Å; W578-V700 HydrophobicContact CH2-CB 3.79Å; W578-V700 HydrophobicContact CH2-CG2 3.91Å; W578-V700 HydrophobicContact CZ3-CB 3.51Å; W578-V700 HydrophobicContact CZ3-CG1 3.85Å; W578-V700 HydrophobicContact CZ3-CG2 3.46Å; W578-V700 VanDerWaalsContact CZ3-CG2 3.46Å; V580-V700 HydrophobicContact CG2-CG1 4.31Å; V591-V700 HydrophobicContact CG1-CG1 3.46Å; V591-V700 VanDerWaalsContact CG1-CG1 3.46Å; I593-V700 HydrophobicContact CG1-CG1 4.28Å; I593-V700 HydrophobicContact CG1-CG2 4.3Å; I593-V700 HydrophobicContact CG2-CG2 4.39Å; V680-V700 HydrophobicContact CG2-CG1 4.04Å; V680-V700 HydrophobicContact CG2-CG2 4.41Å; L697-V700 HydrophobicContact CB-CG2 4.21Å; L697-V700 HydrophobicContact CD1-CG2 4.32Å
701M86.2Confident80.3Confident18 Ų1830.8 Ų30.89%0.08915%0.149CC..EExtended strand (participates in β ladder)trans-104.1118.6-178.1-32.1-161.7-73.200109.6M498 A502 V591 V592 Y594 E699M498-M701 HydrophobicContact CB-CE 4.23Å; M498-M701 HydrophobicContact CE-CE 4.09Å; A502-M701 HydrophobicContact CB-CB 4.24Å; A502-M701 HydrophobicContact CB-CG 3.66Å; A502-M701 HydrophobicContact CB-SD 4.01Å; V591-M701 CarbonylContact C-O 3.43Å; V591-M701 VanDerWaalsContact CA-O 3.28Å; V591-M701 WeakPolarHBondContact CA-O 3.48Å; V592-M701 HydrophobicContact CB-CB 4.3Å; V592-M701 HydrophobicContact CB-CE 3.6Å; V592-M701 HydrophobicContact CB-CG 4.34Å; V592-M701 HydrophobicContact CG1-CE 3.66Å; V592-M701 HydrophobicContact CG2-CE 4.05Å; V592-M701 PolarHBondContact N-O 3.24Å; V592-M701 PolarHBondContact O-N 2.92Å; Y594-M701 HydrophobicContact CE2-CE 3.92Å; Y594-M701 HydrophobicContact CE2-SD 4.09Å; E699-M701 HydrophobicContact CG-CG 4.34Å
702V87.1Confident81.7Confident44 Ų4425.3 Ų25.327%0.26713%0.125SC..EExtended strand (participates in β ladder)trans-89.6139.8170.2-178.20000109.2V580 L582 V588 V591 V678V580-V702 HydrophobicContact CB-CG2 4.29Å; V580-V702 HydrophobicContact CG1-CG2 4.47Å; V580-V702 HydrophobicContact CG2-CG2 4.07Å; L582-V702 HydrophobicContact CD1-CG1 4.37Å; L582-V702 HydrophobicContact CD2-CB 4.2Å; L582-V702 HydrophobicContact CD2-CG1 4.2Å; L582-V702 HydrophobicContact CD2-CG2 4.26Å; V588-V702 HydrophobicContact CB-CG1 4.35Å; V588-V702 HydrophobicContact CG1-CG1 3.78Å; V588-V702 HydrophobicContact CG2-CG1 3.86Å; V591-V702 HydrophobicContact CG2-CG2 4.37Å; V678-V702 HydrophobicContact CB-CG2 4.11Å; V678-V702 HydrophobicContact CG1-CG2 4.11Å; V678-V702 HydrophobicContact CG2-CG1 4.25Å; V678-V702 HydrophobicContact CG2-CG2 4.08Å
703Y89.4Confident82.6Confident78 Ų7820.8 Ų20.831%0.30610%0.104SC..  trans-145.60178.176.3-95.9000111.8K589 G590 V592 H666 P668K589-Y703 CarbonylContact C-O 3.55Å; K589-Y703 WeakPolarHBondContact CA-O 3.14Å; K589-Y703 HydrophobicContact CB-CD2 3.99Å; K589-Y703 HydrophobicContact CB-CE2 3.85Å; K589-Y703 PolarHBondContact N-O 2.77Å; G590-Y703 VanDerWaalsContact CA-CZ 3.48Å; G590-Y703 PolarHBondContact N-O 3.5Å; G590-Y703 WeakPolarHBondContact O-CD1 3.42Å; G590-Y703 PolarHBondContact O-N 2.83Å; V592-Y703 HydrophobicContact CG2-CD1 4.27Å; V592-Y703 HydrophobicContact CG2-CE1 4.17Å; H666-Y703 AromaticContact CD2-CE1 3.96Å; H666-Y703 AromaticContact NE2-CE1 2.91Å; H666-Y703 WeakPolarHBondContact NE2-CE1 3.27Å; H666-Y703 AromaticContact NE2-CE2 3.7Å; H666-Y703 AromaticContact NE2-CZ 2.56Å; H666-Y703 PolarHBondContact NE2-OH 2.56Å; P668-Y703 WeakPolarHBondContact CA-OH 3.19Å

Retrieved 703 of 703 residues in 360.2 ms (Link to these results)

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