A0A077Z5N0_TRITR Loading...

Proprotein convertase subtilisin:kexin type 4

AlphaFold DB , UniProt , Accession A0A077Z5N0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 655 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M38.4Very low46.7Very low247 Ų247140.4 Ų140.4100%1.21769%0.692SS**  0950-80.9173.2159.100108.3
2S41Very low46.5Very low117 Ų117136.6 Ų136.682%0.81868%0.676SS**  trans-135.965.1-178.930.40000108.6
3F50.3Low46.4Very low193 Ų193132 Ų13285%0.84667%0.665SS**  trans-144.1138.8165.8-115.4-96.3000108.7
4P51.7Low45.8Very low46 Ų46132.9 Ų132.930%0.29966%0.663SS.*  cis-135.9129.3-41.337.4-23.6000111.7K6 F7P4-K6 PolarHBondContact O-N 3.34Å; P4-K6 VanDerWaalsContact O-N 3.07Å; P4-F7 HydrophobicContact CG-CB 3.9Å; P4-F7 HydrophobicContact CG-CD2 3.65Å; P4-F7 HydrophobicContact CG-CG 4.19Å; P4-F7 PolarHBondContact O-N 2.79Å
5L49.4Very low45.5Very low139 Ų139129.3 Ų129.373%0.72865%0.651SS**Hα-helixtrans-56-25.4169.2-14979.9000112.2I8 L9L5-I8 PolarHBondContact O-N 3.11Å; L5-L9 HydrophobicContact CD2-CD1 4.41Å; L5-L9 HydrophobicContact CG-CD1 4.45Å; L5-L9 WeakPolarHBondContact O-CB 3.13Å; L5-L9 WeakPolarHBondContact O-CG 3.38Å; L5-L9 PolarHBondContact O-N 3.45Å
6K44.8Very low45Very low173 Ų173129.1 Ų129.175%0.75265%0.649SS**Hα-helixtrans-67.2-36.9178.3-74.6-173.9176.9-178.80114P4 W10P4-K6 PolarHBondContact O-N 3.34Å; P4-K6 VanDerWaalsContact O-N 3.07Å; K6-W10 WeakPolarHBondContact O-CB 3.41Å; K6-W10 PolarHBondContact O-N 3.11Å
7F49.5Very low45Very low158 Ų158128.6 Ų128.669%0.69364%0.639SS**Hα-helixtrans-71.4-37176-97.7-94.7000111.6P4 W10 S11P4-F7 HydrophobicContact CG-CB 3.9Å; P4-F7 HydrophobicContact CG-CD2 3.65Å; P4-F7 HydrophobicContact CG-CG 4.19Å; P4-F7 PolarHBondContact O-N 2.79Å; F7-W10 PolarHBondContact O-N 3.14Å; F7-S11 WeakPolarHBondContact O-CB 3.37Å; F7-S11 PolarHBondContact O-N 2.82Å; F7-S11 PolarHBondContact O-OG 3.02Å
8I53.8Low45.1Very low97 Ų97125.9 Ų125.950%0.49763%0.633SS.*Hα-helixtrans-66.9-40.5177.4-62.8173.1000110.4L5 S11 L12L5-I8 PolarHBondContact O-N 3.11Å; I8-S11 WeakPolarHBondContact CA-OG 3.39Å; I8-S11 PolarHBondContact O-OG 3.35Å; I8-S11 VanDerWaalsContact O-OG 3.07Å; I8-L12 HydrophobicContact CG2-CD1 3.67Å; I8-L12 HydrophobicContact CG2-CG 4.34Å; I8-L12 VanDerWaalsContact O-CB 3.23Å; I8-L12 WeakPolarHBondContact O-CB 3.19Å; I8-L12 WeakPolarHBondContact O-CD1 3.36Å; I8-L12 VanDerWaalsContact O-CG 3.26Å; I8-L12 WeakPolarHBondContact O-CG 3.4Å; I8-L12 PolarHBondContact O-N 2.85Å
9L52.3Low45.5Very low102 Ų102128.6 Ų128.653%0.53464%0.641SS.*Hα-helixtrans-66.9-39.1174.6-76.9163.9000112.2L5 S13L5-L9 HydrophobicContact CD2-CD1 4.41Å; L5-L9 HydrophobicContact CG-CD1 4.45Å; L5-L9 WeakPolarHBondContact O-CB 3.13Å; L5-L9 WeakPolarHBondContact O-CG 3.38Å; L5-L9 PolarHBondContact O-N 3.45Å; L9-S13 VanDerWaalsContact O-CB 3.31Å; L9-S13 WeakPolarHBondContact O-CB 3.47Å; L9-S13 PolarHBondContact O-N 2.92Å
10W39.7Very low46.6Very low210 Ų210123.8 Ų123.880%0.79563%0.626SS**Hα-helixtrans-66.4-44174.4-105.849.3000112.2K6 F7 S13 F14K6-W10 WeakPolarHBondContact O-CB 3.41Å; K6-W10 PolarHBondContact O-N 3.11Å; F7-W10 PolarHBondContact O-N 3.14Å; W10-S13 PolarHBondContact O-N 2.88Å; W10-F14 VanDerWaalsContact O-CB 3.26Å; W10-F14 WeakPolarHBondContact O-CB 3.19Å; W10-F14 PolarHBondContact O-N 2.86Å
11S42.6Very low48.4Very low62 Ų62123.5 Ų123.543%0.43462%0.622SS.*Hα-helixtrans-67.7-39.6177.665.60000111.9F7 I8 F14 V15F7-S11 WeakPolarHBondContact O-CB 3.37Å; F7-S11 PolarHBondContact O-N 2.82Å; F7-S11 PolarHBondContact O-OG 3.02Å; I8-S11 WeakPolarHBondContact CA-OG 3.39Å; I8-S11 PolarHBondContact O-OG 3.35Å; I8-S11 VanDerWaalsContact O-OG 3.07Å; S11-F14 PolarHBondContact O-N 2.88Å; S11-V15 VanDerWaalsContact O-CB 3.3Å; S11-V15 WeakPolarHBondContact O-CB 3.35Å; S11-V15 WeakPolarHBondContact O-CG2 3.3Å; S11-V15 PolarHBondContact O-N 3.1Å
12L45Very low50.9Low95 Ų95113.4 Ų113.450%0.49757%0.572SS.*Hα-helixtrans-66.7-40.5174.1-77.1165.9000112.3I8 F14 M16I8-L12 HydrophobicContact CG2-CD1 3.67Å; I8-L12 HydrophobicContact CG2-CG 4.34Å; I8-L12 VanDerWaalsContact O-CB 3.23Å; I8-L12 WeakPolarHBondContact O-CB 3.19Å; I8-L12 WeakPolarHBondContact O-CD1 3.36Å; I8-L12 VanDerWaalsContact O-CG 3.26Å; I8-L12 WeakPolarHBondContact O-CG 3.4Å; I8-L12 PolarHBondContact O-N 2.85Å; L12-F14 VanDerWaalsContact C-N 3.35Å; L12-M16 VanDerWaalsContact O-CB 3.25Å; L12-M16 WeakPolarHBondContact O-CB 3.49Å; L12-M16 VanDerWaalsContact O-CG 3.27Å; L12-M16 WeakPolarHBondContact O-CG 3.14Å; L12-M16 PolarHBondContact O-N 3.34Å
13S44.9Very low53.4Low77 Ų77109.7 Ų109.754%0.53854%0.54SS..Hα-helixtrans-65.3-39.1173.3-99.30000111.7L9 W10 Y17L9-S13 VanDerWaalsContact O-CB 3.31Å; L9-S13 WeakPolarHBondContact O-CB 3.47Å; L9-S13 PolarHBondContact O-N 2.92Å; W10-S13 PolarHBondContact O-N 2.88Å; S13-Y17 VanDerWaalsContact O-CB 3.28Å; S13-Y17 WeakPolarHBondContact O-CB 3.41Å; S13-Y17 PolarHBondContact O-N 2.82Å
14F38.2Very low55.4Low144 Ų144100.8 Ų100.863%0.63250%0.502SS*.Hα-helixtrans-69.2-43.1177.9-152.6-94.4000111.4W10 S11 L12 Y17 C18W10-F14 VanDerWaalsContact O-CB 3.26Å; W10-F14 WeakPolarHBondContact O-CB 3.19Å; W10-F14 PolarHBondContact O-N 2.86Å; S11-F14 PolarHBondContact O-N 2.88Å; L12-F14 VanDerWaalsContact C-N 3.35Å; F14-Y17 CarbonylContact O-C 3.55Å; F14-Y17 WeakPolarHBondContact O-CB 3.2Å; F14-Y17 PolarHBondContact O-N 3.33Å; F14-Y17 VanDerWaalsContact O-N 3.15Å; F14-C18 WeakPolarHBondContact O-CB 3.3Å; F14-C18 PolarHBondContact O-N 2.82Å; F14-C18 PolarHBondContact O-SG 2.78Å
15V40.5Very low57.5Low80 Ų8099.4 Ų99.449%0.48549%0.492SS..Hα-helixtrans-64.9-41.4174.7172.20000111S11 Y17 C18 F19S11-V15 VanDerWaalsContact O-CB 3.3Å; S11-V15 WeakPolarHBondContact O-CB 3.35Å; S11-V15 WeakPolarHBondContact O-CG2 3.3Å; S11-V15 PolarHBondContact O-N 3.1Å; V15-Y17 VanDerWaalsContact C-N 3.32Å; V15-Y17 PolarHBondContact O-N 2.82Å; V15-C18 PolarHBondContact O-N 2.96Å; V15-F19 HydrophobicContact CG1-CD2 3.98Å; V15-F19 WeakPolarHBondContact O-CD2 3.37Å; V15-F19 PolarHBondContact O-N 3.38Å
16M38.1Very low59.7Low126 Ų12694.3 Ų94.362%0.62147%0.465SS*.Hα-helixtrans-65.6-34171.7-77.3-86.5174.400112.3L12 C18 G20L12-M16 VanDerWaalsContact O-CB 3.25Å; L12-M16 WeakPolarHBondContact O-CB 3.49Å; L12-M16 VanDerWaalsContact O-CG 3.27Å; L12-M16 WeakPolarHBondContact O-CG 3.14Å; L12-M16 PolarHBondContact O-N 3.34Å; M16-C18 VanDerWaalsContact C-N 3.34Å; M16-G20 WeakPolarHBondContact O-CA 3.09Å; M16-G20 PolarHBondContact O-N 3.49Å
17Y45Very low62.1Low120 Ų12086.1 Ų86.147%0.47143%0.429SS..Hα-helixtrans-69.3-31.3174.6-119.7-96000112.9S13 F14 V15 Q22 T70S13-Y17 VanDerWaalsContact O-CB 3.28Å; S13-Y17 WeakPolarHBondContact O-CB 3.41Å; S13-Y17 PolarHBondContact O-N 2.82Å; F14-Y17 CarbonylContact O-C 3.55Å; F14-Y17 WeakPolarHBondContact O-CB 3.2Å; F14-Y17 PolarHBondContact O-N 3.33Å; F14-Y17 VanDerWaalsContact O-N 3.15Å; V15-Y17 VanDerWaalsContact C-N 3.32Å; V15-Y17 PolarHBondContact O-N 2.82Å; Y17-Q22 PolarHBondContact O-NE2 3.4Å; Y17-T70 HydrophobicContact CD2-CG2 4.21Å; Y17-T70 HydrophobicContact CE2-CG2 4.37Å
18C45.8Very low64.4Low80 Ų8078.6 Ų78.654%0.54140%0.396SS..Hα-helixtrans-87.4-24.7-178.5-69.20000113.9F14 V15 M16F14-C18 WeakPolarHBondContact O-CB 3.3Å; F14-C18 PolarHBondContact O-N 2.82Å; F14-C18 PolarHBondContact O-SG 2.78Å; V15-C18 PolarHBondContact O-N 2.96Å; M16-C18 VanDerWaalsContact C-N 3.34Å
19F53.4Low66.5Low177 Ų17774 Ų7478%0.77637%0.372SS*.Hα-helixtrans-121.9-7.4-174.1-69.2-79.8000115.2V15V15-F19 HydrophobicContact CG1-CD2 3.98Å; V15-F19 WeakPolarHBondContact O-CD2 3.37Å; V15-F19 PolarHBondContact O-N 3.38Å
20G68.2Low68.6Low33 Ų3372 Ų7234%0.3436%0.359SS..SBendtrans-94.9151.7177.400000113M16 Q22M16-G20 WeakPolarHBondContact O-CA 3.09Å; M16-G20 PolarHBondContact O-N 3.49Å; G20-Q22 PolarHBondContact O-N 2.83Å
21E84.4Confident71.2Confident117 Ų11762 Ų6255%0.54732%0.321SS..  trans-55.4132.3169.5-69.5177.5175.200110.7Y23 V93E21-Y23 HydrophobicContact CB-CE2 3.97Å; E21-Y23 PolarHBondContact OE2-OH 3.46Å; E21-V93 HydrophobicContact CB-CG1 4.01Å; E21-V93 HydrophobicContact CG-CG1 4.29Å
22Q89.8Confident73.6Confident36 Ų3661.9 Ų61.917%0.16832%0.321CS..EExtended strand (participates in β ladder)trans-98.6103.7173.9-68.7-169.112.200109.6Y17 G20 S69 V93 I94Y17-Q22 PolarHBondContact O-NE2 3.4Å; G20-Q22 PolarHBondContact O-N 2.83Å; Q22-S69 CarbonylContact C-O 3.59Å; Q22-V93 WeakPolarHBondContact O-CA 3.32Å; Q22-I94 HydrophobicContact CB-CB 4.17Å; Q22-I94 PolarHBondContact O-N 3.09Å
23Y93.1Very high75.6Confident39 Ų3960.1 Ų60.115%0.15333%0.325CS..EExtended strand (participates in β ladder)trans-78.7135.4176-59.2-86.1000111E21 R68 S69 R71 P72 Q91 V93E21-Y23 HydrophobicContact CB-CE2 3.97Å; E21-Y23 PolarHBondContact OE2-OH 3.46Å; Y23-R68 CarbonylContact O-C 3.56Å; Y23-R68 WeakPolarHBondContact O-CA 3.49Å; Y23-S69 PolarHBondContact N-O 3.15Å; Y23-S69 PolarHBondContact O-N 2.99Å; Y23-R71 VanDerWaalsContact CD2-C 3.46Å; Y23-P72 HydrophobicContact CD1-CB 4.05Å; Y23-P72 HydrophobicContact CD2-CB 4.38Å; Y23-P72 HydrophobicContact CE1-CB 3.81Å; Y23-P72 HydrophobicContact CE1-CG 4.5Å; Y23-P72 HydrophobicContact CE2-CB 4.15Å; Y23-P72 VanDerWaalsContact CE2-CD 3.49Å; Y23-P72 HydrophobicContact CE2-CG 4.24Å; Y23-P72 HydrophobicContact CG-CB 4.32Å; Y23-Q91 HydrophobicContact CD1-CG 4.31Å; Y23-V93 HydrophobicContact CD1-CG2 3.74Å; Y23-V93 HydrophobicContact CE1-CG2 3.73Å
24S93.9Very high77.9Confident6 Ų657.6 Ų57.64%0.04231%0.311CS..EExtended strand (participates in β ladder)trans-86.7174173.6750000112.3Q26 K67 Q91 Q92S24-Q26 PolarHBondContact O-N 3.24Å; S24-Q26 PolarHBondContact OG-N 2.87Å; S24-K67 WeakPolarHBondContact CA-O 3.37Å; S24-Q91 PolarHBondContact O-NE2 2.74Å; S24-Q92 WeakPolarHBondContact CB-O 3.3Å; S24-Q92 PolarHBondContact N-O 3.46Å; S24-Q92 WeakPolarHBondContact OG-CB 3.35Å; S24-Q92 PolarHBondContact OG-O 3.41Å
25N94.7Very high80.5Confident17 Ų1753.3 Ų53.39%0.09130%0.3CS..EExtended strand (participates in β ladder)trans-87.123.8169.370.9-36.8000113.3W27 S62 I65 K66N25-W27 VanDerWaalsContact O-CZ3 3.3Å; N25-W27 WeakPolarHBondContact O-CZ3 3.5Å; N25-S62 PolarHBondContact ND2-O 3.42Å; N25-S62 PolarHBondContact O-N 3.19Å; N25-I65 HydrophobicContact CB-CB 4.03Å; N25-I65 HydrophobicContact CB-CG2 3.98Å; N25-I65 WeakPolarHBondContact CB-O 3.37Å; N25-K66 WeakPolarHBondContact CB-O 3.49Å
26Q95.8Very high83.2Confident32 Ų3256.1 Ų56.115%0.1531%0.312CS..EExtended strand (participates in β ladder)trans-121.2148.3-177.6-61.6176.4-8.700111.7S24 L59 F60 Q92S24-Q26 PolarHBondContact O-N 3.24Å; S24-Q26 PolarHBondContact OG-N 2.87Å; Q26-L59 HydrophobicContact CB-CD1 3.96Å; Q26-F60 CarbonylContact C-O 3.58Å; Q26-F60 WeakPolarHBondContact CA-O 3.15Å; Q26-Q92 HydrophobicContact CB-CB 4.39Å; Q26-Q92 HydrophobicContact CB-CG 4.37Å; Q26-Q92 PolarHBondContact O-N 3.4Å
27W96.2Very high85.9Confident0 Ų052.5 Ų52.50%030%0.295CS..EExtended strand (participates in β ladder)trans-127.5130.8176.4-77.1-103000109N25 V29 F47 F60 I65 A73 V76 L80 E90 Q91N25-W27 VanDerWaalsContact O-CZ3 3.3Å; N25-W27 WeakPolarHBondContact O-CZ3 3.5Å; W27-V29 HydrophobicContact CB-CG2 3.93Å; W27-F47 HydrophobicContact CD2-CE1 4.35Å; W27-F47 HydrophobicContact CE3-CD1 4.46Å; W27-F47 AromaticContact CE3-CE1 3.73Å; W27-F47 HydrophobicContact CE3-CE1 3.73Å; W27-F47 HydrophobicContact CZ3-CE1 4.03Å; W27-F60 HydrophobicContact CB-CB 4.43Å; W27-F60 PolarHBondContact N-O 2.84Å; W27-F60 PolarHBondContact O-N 3.09Å; W27-I65 HydrophobicContact CH2-CD1 3.34Å; W27-I65 HydrophobicContact CH2-CG1 4.48Å; W27-I65 HydrophobicContact CH2-CG2 4.26Å; W27-I65 HydrophobicContact CZ2-CD1 4.17Å; W27-I65 HydrophobicContact CZ3-CD1 3.93Å; W27-A73 HydrophobicContact CH2-CB 4.12Å; W27-A73 HydrophobicContact CZ2-CB 3.93Å; W27-V76 HydrophobicContact CD2-CG1 4.01Å; W27-V76 VanDerWaalsContact CE2-CG1 3.48Å; W27-V76 HydrophobicContact CE3-CG1 4.38Å; W27-V76 HydrophobicContact CH2-CG1 3.99Å; W27-V76 HydrophobicContact CZ2-CB 4.05Å; W27-V76 HydrophobicContact CZ2-CG1 3.49Å; W27-V76 VanDerWaalsContact CZ2-CG1 3.49Å; W27-V76 HydrophobicContact CZ3-CG1 4.36Å; W27-L80 HydrophobicContact CG-CD1 4.42Å; W27-E90 WeakPolarHBondContact CA-O 3.43Å; W27-Q91 HydrophobicContact CD2-CB 4.47Å; W27-Q91 HydrophobicContact CD2-CG 4.3Å; W27-Q91 HydrophobicContact CH2-CG 4.15Å; W27-Q91 HydrophobicContact CZ2-CB 4.09Å; W27-Q91 HydrophobicContact CZ2-CG 3.57Å
28A97Very high88.4Confident0 Ų046.8 Ų46.80%027%0.272CS..EExtended strand (participates in β ladder)trans-83133.3160.600000108.3I53 Y58 W88 L89 E90 Q92 L292A28-I53 HydrophobicContact CB-CD1 3.79Å; A28-Y58 CarbonylContact C-O 3.53Å; A28-Y58 WeakPolarHBondContact CA-O 3.45Å; A28-W88 HydrophobicContact CB-CH2 4.17Å; A28-W88 HydrophobicContact CB-CZ3 3.9Å; A28-L89 CarbonylContact O-C 3.13Å; A28-L89 WeakPolarHBondContact O-CA 3.29Å; A28-E90 PolarHBondContact N-O 3.4Å; A28-E90 PolarHBondContact O-N 3Å; A28-Q92 HydrophobicContact CB-CG 4.44Å; A28-Q92 VanDerWaalsContact CB-NE2 3.3Å; A28-L292 HydrophobicContact CB-CD1 3.46Å; A28-L292 VanDerWaalsContact CB-CD1 3.46Å
29V96.9Very high90.9Very high0 Ų046.3 Ų46.30%026%0.264CS..EExtended strand (participates in β ladder)trans-135.6128.7-173.9-1670000108.9W27 I31 Y57 Y58 F60 V86 W88 L89W27-V29 HydrophobicContact CB-CG2 3.93Å; V29-I31 HydrophobicContact CG1-CD1 3.9Å; V29-I31 HydrophobicContact CG1-CG1 3.74Å; V29-Y57 WeakPolarHBondContact O-CA 3.07Å; V29-Y58 PolarHBondContact N-O 2.87Å; V29-Y58 PolarHBondContact O-N 2.89Å; V29-F60 HydrophobicContact CB-CD2 4.45Å; V29-F60 HydrophobicContact CB-CE2 4.45Å; V29-F60 HydrophobicContact CG1-CE2 4.49Å; V29-F60 HydrophobicContact CG2-CB 4.24Å; V29-F60 HydrophobicContact CG2-CD2 3.74Å; V29-F60 HydrophobicContact CG2-CE2 4.18Å; V29-F60 HydrophobicContact CG2-CG 3.93Å; V29-V86 HydrophobicContact CG1-CB 4.28Å; V29-V86 HydrophobicContact CG1-CG1 3.62Å; V29-V86 HydrophobicContact CG1-CG2 3.8Å; V29-W88 CarbonylContact C-O 3.14Å; V29-W88 WeakPolarHBondContact CA-O 3.09Å; V29-L89 HydrophobicContact CB-CB 4.48Å; V29-L89 HydrophobicContact CG1-CB 4.16Å; V29-L89 HydrophobicContact CG2-CB 4.2Å
30K96.7Very high92.9Very high60 Ų6040 Ų4026%0.26125%0.249SC..EExtended strand (participates in β ladder)trans-91.3116.3172.3-170.6-177.2-1741700109.5D56 Y57 V87 W88K30-D56 WeakPolarHBondContact CA-O 3.47Å; K30-D56 HydrophobicContact CG-CB 4.45Å; K30-Y57 HydrophobicContact CB-CD1 3.93Å; K30-Y57 HydrophobicContact CB-CE1 3.82Å; K30-Y57 HydrophobicContact CD-CE1 4.02Å; K30-Y57 HydrophobicContact CD-CE2 4.14Å; K30-Y57 HydrophobicContact CG-CD1 4.32Å; K30-Y57 HydrophobicContact CG-CE1 4.07Å; K30-Y57 HydrophobicContact CG-CE2 4.31Å; K30-V87 HydrophobicContact CB-CB 4.43Å; K30-V87 HydrophobicContact CD-CB 4.22Å; K30-V87 HydrophobicContact CD-CG1 4.19Å; K30-V87 HydrophobicContact CG-CB 4.34Å; K30-V87 PolarHBondContact O-N 2.95Å; K30-W88 HydrophobicContact CB-CB 4.05Å; K30-W88 HydrophobicContact CB-CE3 4.24Å; K30-W88 PolarHBondContact N-O 2.86Å
31I96Very high94.3Very high0 Ų038.6 Ų38.60%023%0.234CC..EExtended strand (participates in β ladder)trans-131.1118.4179.6-60.9177.5000108.3V29 I37 A38 V41 D56 Y58 F60 K85 V86V29-I31 HydrophobicContact CG1-CD1 3.9Å; V29-I31 HydrophobicContact CG1-CG1 3.74Å; I31-I37 HydrophobicContact CG2-CB 4.41Å; I31-I37 HydrophobicContact CG2-CG2 3.71Å; I31-A38 HydrophobicContact CB-CB 4.45Å; I31-A38 HydrophobicContact CD1-CB 4.06Å; I31-V41 HydrophobicContact CD1-CB 3.96Å; I31-V41 HydrophobicContact CD1-CG1 4.06Å; I31-V41 HydrophobicContact CD1-CG2 4.22Å; I31-D56 PolarHBondContact N-O 2.8Å; I31-D56 WeakPolarHBondContact O-CB 3.39Å; I31-Y58 HydrophobicContact CB-CD2 4.19Å; I31-Y58 HydrophobicContact CB-CE2 4.31Å; I31-Y58 WeakPolarHBondContact O-CE2 3.41Å; I31-F60 HydrophobicContact CD1-CE1 4.36Å; I31-F60 HydrophobicContact CD1-CE2 3.99Å; I31-F60 HydrophobicContact CD1-CZ 3.45Å; I31-F60 VanDerWaalsContact CD1-CZ 3.45Å; I31-K85 HydrophobicContact CG2-CB 4.36Å; I31-V86 HydrophobicContact CD1-CG2 4.2Å; I31-V86 HydrophobicContact CG1-CG2 4.13Å
32S91.2Very high94.9Very high61 Ų6133.1 Ų33.143%0.42721%0.208SC..THydrogen-bonded Turntrans-79.6145.3176.4-670000111.7D56S32-D56 PolarHBondContact OG-OD2 2.69Å
33G88.6Confident95.1Very high57 Ų5734.8 Ų34.859%0.58823%0.228SC*.THydrogen-bonded Turntrans98.115.8175.900000115.3I37G33-I37 WeakPolarHBondContact O-CD1 3.32Å
34G91.9Very high95.2Very high24 Ų2439.5 Ų39.525%0.24725%0.25CC..  trans94.8177.7162.600000116.1D36 I37 A38 Y58G34-D36 VanDerWaalsContact C-N 3.33Å; G34-D36 PolarHBondContact O-N 2.87Å; G34-I37 PolarHBondContact O-N 3.04Å; G34-A38 PolarHBondContact O-N 2.96Å; G34-Y58 VanDerWaalsContact CA-OH 3.29Å; G34-Y58 WeakPolarHBondContact CA-OH 3.23Å
35S94.2Very high95.3Very high55 Ų5541.4 Ų41.439%0.38526%0.258SS..Hα-helixtrans-62.6-35.5-169.6-165.50000113.3I37 A38 N39 Y58S35-I37 VanDerWaalsContact C-N 3.32Å; S35-I37 PolarHBondContact O-N 3.05Å; S35-A38 PolarHBondContact O-N 2.84Å; S35-N39 WeakPolarHBondContact O-CB 3.22Å; S35-N39 PolarHBondContact O-N 2.9Å; S35-N39 PolarHBondContact O-ND2 2.78Å; S35-Y58 PolarHBondContact N-OH 2.96Å
36D96Very high95.2Very high138 Ų13842.3 Ų42.374%0.73827%0.272SS*.Hα-helixtrans-64.6-38.9179.7-65.6-27.9000112.2G34 N39 G40G34-D36 VanDerWaalsContact C-N 3.33Å; G34-D36 PolarHBondContact O-N 2.87Å; D36-N39 PolarHBondContact O-N 3.1Å; D36-G40 PolarHBondContact O-N 2.81Å
37I95.8Very high95.2Very high51 Ų5141.6 Ų41.626%0.26227%0.268SS..Hα-helixtrans-67.6-44175.2-62.3-169.8000110.1I31 G33 G34 S35 N39 G40 V41 K85I31-I37 HydrophobicContact CG2-CB 4.41Å; I31-I37 HydrophobicContact CG2-CG2 3.71Å; G33-I37 WeakPolarHBondContact O-CD1 3.32Å; G34-I37 PolarHBondContact O-N 3.04Å; S35-I37 VanDerWaalsContact C-N 3.32Å; S35-I37 PolarHBondContact O-N 3.05Å; I37-N39 VanDerWaalsContact C-N 3.34Å; I37-N39 PolarHBondContact O-N 2.79Å; I37-G40 PolarHBondContact O-N 2.82Å; I37-V41 WeakPolarHBondContact O-CG2 3.3Å; I37-V41 PolarHBondContact O-N 3.46Å; I37-K85 HydrophobicContact CG2-CD 3.5Å; I37-K85 VanDerWaalsContact CG2-CD 3.5Å
38A97Very high95.2Very high0 Ų044.5 Ų44.50%029%0.286CS..Hα-helixtrans-61-42.1176.400000112I31 G34 S35 G40 V41 A42 Y58 F60I31-A38 HydrophobicContact CB-CB 4.45Å; I31-A38 HydrophobicContact CD1-CB 4.06Å; G34-A38 PolarHBondContact O-N 2.96Å; S35-A38 PolarHBondContact O-N 2.84Å; A38-G40 VanDerWaalsContact C-N 3.34Å; A38-G40 PolarHBondContact O-N 2.86Å; A38-V41 PolarHBondContact O-N 3.39Å; A38-A42 WeakPolarHBondContact O-CB 3.35Å; A38-A42 PolarHBondContact O-N 2.89Å; A38-Y58 HydrophobicContact CB-CD1 3.92Å; A38-Y58 HydrophobicContact CB-CD2 3.6Å; A38-Y58 HydrophobicContact CB-CE1 4.12Å; A38-Y58 HydrophobicContact CB-CE2 3.8Å; A38-Y58 HydrophobicContact CB-CG 3.67Å; A38-F60 HydrophobicContact CB-CE1 4.23Å; A38-F60 HydrophobicContact CB-CZ 4.31Å; A38-F60 VanDerWaalsContact O-CZ 3.23Å; A38-F60 WeakPolarHBondContact O-CZ 3.38Å
39N97.5Very high95.2Very high70 Ų7045.6 Ų45.637%0.37429%0.291SS..Hα-helixtrans-59-44.9173.3-73.1-26.4000111.6S35 D36 I37 A42 A43 N49S35-N39 WeakPolarHBondContact O-CB 3.22Å; S35-N39 PolarHBondContact O-N 2.9Å; S35-N39 PolarHBondContact O-ND2 2.78Å; D36-N39 PolarHBondContact O-N 3.1Å; I37-N39 VanDerWaalsContact C-N 3.34Å; I37-N39 PolarHBondContact O-N 2.79Å; N39-A42 PolarHBondContact O-N 3.16Å; N39-A43 VanDerWaalsContact O-CB 3.32Å; N39-A43 WeakPolarHBondContact O-CB 3.43Å; N39-A43 PolarHBondContact O-N 2.99Å; N39-N49 VanDerWaalsContact OD1-CB 3.26Å; N39-N49 WeakPolarHBondContact OD1-CB 3.45Å; N39-N49 PolarHBondContact OD1-ND2 2.65Å
40G96.7Very high95.1Very high44 Ų4449 Ų4945%0.45431%0.31SS..Hα-helixtrans-61-44.717700000112.9D36 I37 A38 K44D36-G40 PolarHBondContact O-N 2.81Å; I37-G40 PolarHBondContact O-N 2.82Å; A38-G40 VanDerWaalsContact C-N 3.34Å; A38-G40 PolarHBondContact O-N 2.86Å; G40-K44 VanDerWaalsContact O-CB 3.28Å; G40-K44 WeakPolarHBondContact O-CB 3.39Å; G40-K44 PolarHBondContact O-N 3.01Å
41V96.4Very high95Very high4 Ų447.4 Ų47.42%0.02431%0.309CS..Hα-helixtrans-65.4-45.3176.4175.20000111.1I31 I37 A38 K44 H45 F60 E83 K85 V86I31-V41 HydrophobicContact CD1-CB 3.96Å; I31-V41 HydrophobicContact CD1-CG1 4.06Å; I31-V41 HydrophobicContact CD1-CG2 4.22Å; I37-V41 WeakPolarHBondContact O-CG2 3.3Å; I37-V41 PolarHBondContact O-N 3.46Å; A38-V41 PolarHBondContact O-N 3.39Å; V41-K44 PolarHBondContact O-N 2.95Å; V41-H45 PolarHBondContact O-CD2 2.95Å; V41-H45 VanDerWaalsContact O-CD2 3.32Å; V41-H45 PolarHBondContact O-N 3.08Å; V41-F60 HydrophobicContact CB-CE2 4.46Å; V41-F60 HydrophobicContact CB-CZ 4.47Å; V41-F60 HydrophobicContact CG1-CE2 4.05Å; V41-F60 HydrophobicContact CG1-CZ 4.49Å; V41-E83 HydrophobicContact CG1-CG 3.88Å; V41-E83 HydrophobicContact CG2-CG 4.04Å; V41-K85 HydrophobicContact CG2-CB 4.32Å; V41-K85 HydrophobicContact CG2-CD 4.32Å; V41-V86 HydrophobicContact CG1-CG2 4.05Å
42A96.6Very high94.9Very high1 Ų150.8 Ų50.81%0.00833%0.333CS..Hα-helixtrans-58.8-51.3178.200000111.1A38 N39 K44 H45 G46 F47 N49 F60A38-A42 WeakPolarHBondContact O-CB 3.35Å; A38-A42 PolarHBondContact O-N 2.89Å; N39-A42 PolarHBondContact O-N 3.16Å; A42-K44 PolarHBondContact O-N 3.05Å; A42-H45 PolarHBondContact O-N 2.97Å; A42-G46 PolarHBondContact O-N 3.32Å; A42-G46 VanDerWaalsContact O-N 3.09Å; A42-F47 CarbonylContact C-O 3.57Å; A42-F47 HydrophobicContact CB-CB 3.99Å; A42-F47 WeakPolarHBondContact O-CA 3.41Å; A42-F47 PolarHBondContact O-N 3.01Å; A42-N49 HydrophobicContact CB-CB 3.94Å; A42-F60 HydrophobicContact CB-CD1 4.19Å; A42-F60 HydrophobicContact CB-CD2 4.14Å; A42-F60 HydrophobicContact CB-CE1 3.9Å; A42-F60 HydrophobicContact CB-CE2 3.84Å; A42-F60 HydrophobicContact CB-CG 4.32Å; A42-F60 HydrophobicContact CB-CZ 3.71Å
43A95.7Very high95.1Very high72 Ų7248.5 Ų48.560%0.59532%0.316SS*.Hα-helixtrans-61-42.9-179.900000112.4N39 H45 G46N39-A43 VanDerWaalsContact O-CB 3.32Å; N39-A43 WeakPolarHBondContact O-CB 3.43Å; N39-A43 PolarHBondContact O-N 2.99Å; A43-H45 PolarHBondContact O-N 3.25Å; A43-G46 PolarHBondContact O-N 2.78Å; A43-G46 VanDerWaalsContact O-N 3.17Å
44K95.3Very high95.4Very high137 Ų13746.2 Ų46.260%0.59629%0.29SS*.Hα-helixtrans-54.5-38.7177.4179.4-177.5175.5-169.70112.4G40 V41 A42 E83G40-K44 VanDerWaalsContact O-CB 3.28Å; G40-K44 WeakPolarHBondContact O-CB 3.39Å; G40-K44 PolarHBondContact O-N 3.01Å; V41-K44 PolarHBondContact O-N 2.95Å; A42-K44 PolarHBondContact O-N 3.05Å; K44-E83 WeakPolarHBondContact CE-OE2 3.14Å; K44-E83 IonicContact NZ-OE1 3.09Å; K44-E83 PolarHBondContact NZ-OE1 2.83Å; K44-E83 IonicContact NZ-OE2 2.61Å; K44-E83 PolarHBondContact NZ-OE2 2.83Å
45H94.3Very high95.4Very high46 Ų4647.7 Ų47.721%0.21331%0.305CS..THydrogen-bonded Turntrans-102.18.9-176.4-63.9-69.7000113.7V41 A42 A43 F47 I79 L80 E83V41-H45 PolarHBondContact O-CD2 2.95Å; V41-H45 VanDerWaalsContact O-CD2 3.32Å; V41-H45 PolarHBondContact O-N 3.08Å; A42-H45 PolarHBondContact O-N 2.97Å; A43-H45 PolarHBondContact O-N 3.25Å; H45-F47 HydrophobicContact CB-CD2 3.74Å; H45-F47 HydrophobicContact CB-CE2 3.9Å; H45-F47 VanDerWaalsContact O-CD2 3.32Å; H45-F47 WeakPolarHBondContact O-CD2 3.42Å; H45-F47 WeakPolarHBondContact O-CE2 3.03Å; H45-I79 VanDerWaalsContact ND1-CG2 3.3Å; H45-I79 WeakPolarHBondContact ND1-CG2 3.47Å; H45-L80 HydrophobicContact CB-CD2 3.92Å; H45-E83 IonicContact CD2-OE2 3.57Å; H45-E83 IonicContact CE1-OE2 3.48Å; H45-E83 IonicContact NE2-OE2 2.57Å; H45-E83 PolarHBondContact NE2-OE2 3.06Å
46G93.7Very high95.4Very high37 Ų3748 Ų4838%0.38130%0.303SS..THydrogen-bonded Turntrans75.923.5177.400000115A42 A43A42-G46 PolarHBondContact O-N 3.32Å; A42-G46 VanDerWaalsContact O-N 3.09Å; A43-G46 PolarHBondContact O-N 2.78Å; A43-G46 VanDerWaalsContact O-N 3.17Å
47F95.9Very high95.5Very high16 Ų1642.7 Ų42.77%0.0727%0.273CS..PPolyproline II helixtrans-95.9158.1172.1-66.9-98.5000110.9W27 A42 H45 F60 S61 V76 L80W27-F47 HydrophobicContact CD2-CE1 4.35Å; W27-F47 HydrophobicContact CE3-CD1 4.46Å; W27-F47 AromaticContact CE3-CE1 3.73Å; W27-F47 HydrophobicContact CE3-CE1 3.73Å; W27-F47 HydrophobicContact CZ3-CE1 4.03Å; A42-F47 CarbonylContact C-O 3.57Å; A42-F47 HydrophobicContact CB-CB 3.99Å; A42-F47 WeakPolarHBondContact O-CA 3.41Å; A42-F47 PolarHBondContact O-N 3.01Å; H45-F47 HydrophobicContact CB-CD2 3.74Å; H45-F47 HydrophobicContact CB-CE2 3.9Å; H45-F47 VanDerWaalsContact O-CD2 3.32Å; H45-F47 WeakPolarHBondContact O-CD2 3.42Å; H45-F47 WeakPolarHBondContact O-CE2 3.03Å; F47-F60 HydrophobicContact CB-CB 4.19Å; F47-F60 HydrophobicContact CB-CD2 4.23Å; F47-F60 HydrophobicContact CB-CG 4.38Å; F47-F60 HydrophobicContact CD1-CB 3.98Å; F47-F60 HydrophobicContact CG-CB 4.32Å; F47-F60 HydrophobicContact CG-CD2 4.38Å; F47-S61 WeakPolarHBondContact CA-O 3.45Å; F47-V76 HydrophobicContact CE1-CG1 3.96Å; F47-V76 HydrophobicContact CE2-CG1 4.37Å; F47-V76 HydrophobicContact CZ-CB 4.33Å; F47-V76 HydrophobicContact CZ-CG1 3.37Å; F47-V76 HydrophobicContact CZ-CG2 4Å; F47-L80 HydrophobicContact CD2-CD1 4.48Å; F47-L80 HydrophobicContact CD2-CD2 4.21Å; F47-L80 HydrophobicContact CE1-CD1 4.17Å; F47-L80 HydrophobicContact CE2-CD1 4.01Å; F47-L80 HydrophobicContact CE2-CD2 4.07Å; F47-L80 HydrophobicContact CE2-CG 4.14Å; F47-L80 HydrophobicContact CZ-CD1 3.88Å; F47-L80 HydrophobicContact CZ-CG 4.4Å
48T96.2Very high95.5Very high62 Ų6240.7 Ų40.738%0.3826%0.262SS..EExtended strand (participates in β ladder)trans-102.3123.9163.5-53.10000108.2L50 F60 S61T48-L50 HydrophobicContact CG2-CD2 4.15Å; T48-L50 PolarHBondContact O-N 3.12Å; T48-F60 WeakPolarHBondContact O-CA 3.46Å; T48-S61 PolarHBondContact N-O 2.95Å; T48-S61 PolarHBondContact O-N 2.88Å
49N96.7Very high95.5Very high22 Ų2240.9 Ų40.912%0.11826%0.263CS..EExtended strand (participates in β ladder)trans-74122.1167.4-177.514.9000108.6N39 A42 G51 F60N39-N49 VanDerWaalsContact OD1-CB 3.26Å; N39-N49 WeakPolarHBondContact OD1-CB 3.45Å; N39-N49 PolarHBondContact OD1-ND2 2.65Å; A42-N49 HydrophobicContact CB-CB 3.94Å; N49-G51 PolarHBondContact OD1-N 3.38Å; N49-F60 HydrophobicContact CB-CD1 4.1Å; N49-F60 HydrophobicContact CB-CE1 3.92Å
50L94.8Very high95.5Very high73 Ų7337.6 Ų37.638%0.38225%0.245SC..EExtended strand (participates in β ladder)trans-93.70.4-179.8-59.4179.7000112.7T48 L59T48-L50 HydrophobicContact CG2-CD2 4.15Å; T48-L50 PolarHBondContact O-N 3.12Å; L50-L59 HydrophobicContact CB-CB 4.23Å; L50-L59 HydrophobicContact CB-CD2 4.16Å; L50-L59 HydrophobicContact CB-CG 4.35Å; L50-L59 WeakPolarHBondContact CB-O 3.4Å; L50-L59 HydrophobicContact CD1-CD2 3.73Å; L50-L59 HydrophobicContact CD1-CG 4.09Å; L50-L59 PolarHBondContact N-O 2.04Å
51G94.3Very high95.5Very high25 Ų2536.3 Ų36.326%0.25823%0.23SC..EExtended strand (participates in β ladder)trans114.2179.3177.200000113.5N49 Y58 L59N49-G51 PolarHBondContact OD1-N 3.38Å; G51-Y58 WeakPolarHBondContact O-CA 3.42Å; G51-L59 PolarHBondContact O-N 2.97Å
52S94.8Very high95.3Very high71 Ų7136.4 Ų36.450%0.49723%0.23SC..EExtended strand (participates in β ladder)trans-73.9129.8176.61650000110.4M54 G55 Y57S52-M54 PolarHBondContact OG-N 2.89Å; S52-G55 PolarHBondContact OG-O 3.37Å; S52-Y57 CarbonylContact C-O 3.54Å; S52-Y57 WeakPolarHBondContact CA-O 3.08Å
53I95.2Very high95Very high13 Ų1347 Ų477%0.06727%0.27CS..EExtended strand (participates in β ladder)trans-78.1-51.9166.4-58.5159.2000108.6A28 Y57 L59 W257 A260 A261 L292A28-I53 HydrophobicContact CB-CD1 3.79Å; I53-Y57 PolarHBondContact N-O 2.86Å; I53-L59 HydrophobicContact CD1-CB 3.97Å; I53-L59 HydrophobicContact CD1-CD1 4.37Å; I53-L59 HydrophobicContact CG1-CB 3.92Å; I53-W257 HydrophobicContact CD1-CB 3.73Å; I53-W257 HydrophobicContact CD1-CG 4.5Å; I53-W257 HydrophobicContact CG1-CB 4.14Å; I53-W257 HydrophobicContact CG1-CE3 4.46Å; I53-W257 HydrophobicContact CG2-CB 4.2Å; I53-A260 HydrophobicContact CG2-CB 4.15Å; I53-A261 HydrophobicContact CG2-CB 4.34Å; I53-L292 HydrophobicContact CD1-CD1 4.21Å
54M93.4Very high94.7Very high9 Ų953.8 Ų53.84%0.04428%0.28CS..EExtended strand (participates in β ladder)trans-164.9119-179172.2175.15500109S52 D56 Y57 N264 I295 A296 E299S52-M54 PolarHBondContact OG-N 2.89Å; M54-D56 PolarHBondContact O-N 3.05Å; M54-Y57 PolarHBondContact N-O 2.82Å; M54-Y57 WeakPolarHBondContact O-CB 3.45Å; M54-Y57 VanDerWaalsContact O-CD2 3.32Å; M54-Y57 WeakPolarHBondContact O-CD2 3.28Å; M54-Y57 PolarHBondContact O-N 2.61Å; M54-N264 HydrophobicContact CG-CB 4.37Å; M54-N264 WeakPolarHBondContact CG-ND2 3.27Å; M54-N264 HydrophobicContact SD-CB 3.97Å; M54-I295 HydrophobicContact CE-CB 3.88Å; M54-I295 HydrophobicContact CE-CG2 3.45Å; M54-I295 VanDerWaalsContact CE-CG2 3.45Å; M54-I295 HydrophobicContact SD-CG2 4.42Å; M54-A296 HydrophobicContact CE-CB 4.18Å; M54-A296 HydrophobicContact SD-CB 4.17Å; M54-E299 HydrophobicContact SD-CB 4.14Å; M54-E299 HydrophobicContact SD-CG 4.16Å
55G92Very high94.4Very high55 Ų5548.9 Ų48.957%0.56726%0.26SS*.THydrogen-bonded Turntrans55.4-124.4-179.900000112.7S52 Y57S52-G55 PolarHBondContact OG-O 3.37Å; G55-Y57 PolarHBondContact O-N 3.28Å
56D95.3Very high94.1Very high62 Ų6254.7 Ų54.733%0.33229%0.285SS..THydrogen-bonded Turntrans-83.19.8-179.8-76.3-4.9000113.9K30 I31 S32 M54 Y58K30-D56 WeakPolarHBondContact CA-O 3.47Å; K30-D56 HydrophobicContact CG-CB 4.45Å; I31-D56 PolarHBondContact N-O 2.8Å; I31-D56 WeakPolarHBondContact O-CB 3.39Å; S32-D56 PolarHBondContact OG-OD2 2.69Å; M54-D56 PolarHBondContact O-N 3.05Å; D56-Y58 VanDerWaalsContact O-CD2 3.31Å; D56-Y58 WeakPolarHBondContact O-CD2 3.43Å; D56-Y58 WeakPolarHBondContact O-CE2 3.42Å
57Y97.4Very high93.8Very high26 Ų2660.7 Ų60.710%0.10230%0.3CS..EExtended strand (participates in β ladder)trans-94.8123.1175.1-66-96000110V29 K30 S52 I53 M54 G55 W88 L292 I295V29-Y57 WeakPolarHBondContact O-CA 3.07Å; K30-Y57 HydrophobicContact CB-CD1 3.93Å; K30-Y57 HydrophobicContact CB-CE1 3.82Å; K30-Y57 HydrophobicContact CD-CE1 4.02Å; K30-Y57 HydrophobicContact CD-CE2 4.14Å; K30-Y57 HydrophobicContact CG-CD1 4.32Å; K30-Y57 HydrophobicContact CG-CE1 4.07Å; K30-Y57 HydrophobicContact CG-CE2 4.31Å; S52-Y57 CarbonylContact C-O 3.54Å; S52-Y57 WeakPolarHBondContact CA-O 3.08Å; I53-Y57 PolarHBondContact N-O 2.86Å; M54-Y57 PolarHBondContact N-O 2.82Å; M54-Y57 WeakPolarHBondContact O-CB 3.45Å; M54-Y57 VanDerWaalsContact O-CD2 3.32Å; M54-Y57 WeakPolarHBondContact O-CD2 3.28Å; M54-Y57 PolarHBondContact O-N 2.61Å; G55-Y57 PolarHBondContact O-N 3.28Å; Y57-W88 HydrophobicContact CD1-CE3 4.02Å; Y57-W88 AromaticContact CD1-CZ3 3.91Å; Y57-W88 HydrophobicContact CD1-CZ3 3.91Å; Y57-W88 AromaticContact CE1-CE3 3.78Å; Y57-W88 HydrophobicContact CE1-CE3 3.78Å; Y57-W88 AromaticContact CE1-CZ3 3.96Å; Y57-W88 HydrophobicContact CE1-CZ3 3.96Å; Y57-L292 HydrophobicContact CD1-CD2 3.33Å; Y57-L292 HydrophobicContact CE1-CD2 3.65Å; Y57-L292 HydrophobicContact CG-CD2 3.97Å; Y57-I295 HydrophobicContact CE1-CD1 4.41Å; Y57-I295 HydrophobicContact CE2-CD1 4.46Å; Y57-I295 WeakPolarHBondContact OH-CD1 3.45Å
58Y97.2Very high93.5Very high10 Ų1064.8 Ų64.84%0.03932%0.315CS..EExtended strand (participates in β ladder)trans-119.2151.8-176.9-60.7-83.4000111.2A28 V29 I31 G34 S35 A38 G51 D56A28-Y58 CarbonylContact C-O 3.53Å; A28-Y58 WeakPolarHBondContact CA-O 3.45Å; V29-Y58 PolarHBondContact N-O 2.87Å; V29-Y58 PolarHBondContact O-N 2.89Å; I31-Y58 HydrophobicContact CB-CD2 4.19Å; I31-Y58 HydrophobicContact CB-CE2 4.31Å; I31-Y58 WeakPolarHBondContact O-CE2 3.41Å; G34-Y58 VanDerWaalsContact CA-OH 3.29Å; G34-Y58 WeakPolarHBondContact CA-OH 3.23Å; S35-Y58 PolarHBondContact N-OH 2.96Å; A38-Y58 HydrophobicContact CB-CD1 3.92Å; A38-Y58 HydrophobicContact CB-CD2 3.6Å; A38-Y58 HydrophobicContact CB-CE1 4.12Å; A38-Y58 HydrophobicContact CB-CE2 3.8Å; A38-Y58 HydrophobicContact CB-CG 3.67Å; G51-Y58 WeakPolarHBondContact O-CA 3.42Å; D56-Y58 VanDerWaalsContact O-CD2 3.31Å; D56-Y58 WeakPolarHBondContact O-CD2 3.43Å; D56-Y58 WeakPolarHBondContact O-CE2 3.42Å
59L97Very high93.3Very high4 Ų463.6 Ų63.62%0.02131%0.309CS..EExtended strand (participates in β ladder)trans-101.9112.6176.4-174.868.6000110.6Q26 L50 G51 I53 Q92 W257Q26-L59 HydrophobicContact CB-CD1 3.96Å; L50-L59 HydrophobicContact CB-CB 4.23Å; L50-L59 HydrophobicContact CB-CD2 4.16Å; L50-L59 HydrophobicContact CB-CG 4.35Å; L50-L59 WeakPolarHBondContact CB-O 3.4Å; L50-L59 HydrophobicContact CD1-CD2 3.73Å; L50-L59 HydrophobicContact CD1-CG 4.09Å; L50-L59 PolarHBondContact N-O 2.04Å; G51-L59 PolarHBondContact O-N 2.97Å; I53-L59 HydrophobicContact CD1-CB 3.97Å; I53-L59 HydrophobicContact CD1-CD1 4.37Å; I53-L59 HydrophobicContact CG1-CB 3.92Å; L59-Q92 HydrophobicContact CD1-CG 4.29Å; L59-W257 HydrophobicContact CD1-CB 4.35Å; L59-W257 VanDerWaalsContact CD1-CD1 3.44Å; L59-W257 HydrophobicContact CD1-CD2 4.07Å; L59-W257 HydrophobicContact CD1-CG 3.71Å; L59-W257 HydrophobicContact CD2-CD2 3.7Å; L59-W257 HydrophobicContact CD2-CE3 4.12Å; L59-W257 HydrophobicContact CD2-CG 4.26Å; L59-W257 HydrophobicContact CD2-CH2 4.1Å; L59-W257 HydrophobicContact CD2-CZ2 3.62Å; L59-W257 HydrophobicContact CD2-CZ3 4.31Å; L59-W257 HydrophobicContact CG-CD2 4.44Å
60F96.9Very high92.9Very high0 Ų065.5 Ų65.50%032%0.322CS..EExtended strand (participates in β ladder)trans-96.9142.6174.7-73.18.6000110.5Q26 W27 V29 I31 A38 V41 A42 F47 T48 N49Q26-F60 CarbonylContact C-O 3.58Å; Q26-F60 WeakPolarHBondContact CA-O 3.15Å; W27-F60 HydrophobicContact CB-CB 4.43Å; W27-F60 PolarHBondContact N-O 2.84Å; W27-F60 PolarHBondContact O-N 3.09Å; V29-F60 HydrophobicContact CB-CD2 4.45Å; V29-F60 HydrophobicContact CB-CE2 4.45Å; V29-F60 HydrophobicContact CG1-CE2 4.49Å; V29-F60 HydrophobicContact CG2-CB 4.24Å; V29-F60 HydrophobicContact CG2-CD2 3.74Å; V29-F60 HydrophobicContact CG2-CE2 4.18Å; V29-F60 HydrophobicContact CG2-CG 3.93Å; I31-F60 HydrophobicContact CD1-CE1 4.36Å; I31-F60 HydrophobicContact CD1-CE2 3.99Å; I31-F60 HydrophobicContact CD1-CZ 3.45Å; I31-F60 VanDerWaalsContact CD1-CZ 3.45Å; A38-F60 HydrophobicContact CB-CE1 4.23Å; A38-F60 HydrophobicContact CB-CZ 4.31Å; A38-F60 VanDerWaalsContact O-CZ 3.23Å; A38-F60 WeakPolarHBondContact O-CZ 3.38Å; V41-F60 HydrophobicContact CB-CE2 4.46Å; V41-F60 HydrophobicContact CB-CZ 4.47Å; V41-F60 HydrophobicContact CG1-CE2 4.05Å; V41-F60 HydrophobicContact CG1-CZ 4.49Å; A42-F60 HydrophobicContact CB-CD1 4.19Å; A42-F60 HydrophobicContact CB-CD2 4.14Å; A42-F60 HydrophobicContact CB-CE1 3.9Å; A42-F60 HydrophobicContact CB-CE2 3.84Å; A42-F60 HydrophobicContact CB-CG 4.32Å; A42-F60 HydrophobicContact CB-CZ 3.71Å; F47-F60 HydrophobicContact CB-CB 4.19Å; F47-F60 HydrophobicContact CB-CD2 4.23Å; F47-F60 HydrophobicContact CB-CG 4.38Å; F47-F60 HydrophobicContact CD1-CB 3.98Å; F47-F60 HydrophobicContact CG-CB 4.32Å; F47-F60 HydrophobicContact CG-CD2 4.38Å; T48-F60 WeakPolarHBondContact O-CA 3.46Å; N49-F60 HydrophobicContact CB-CD1 4.1Å; N49-F60 HydrophobicContact CB-CE1 3.92Å
61S95.5Very high92.7Very high18 Ų1871.2 Ų71.213%0.12634%0.339CS..EExtended strand (participates in β ladder)trans-128.9136.5176.6177.90000111.1F47 T48F47-S61 WeakPolarHBondContact CA-O 3.45Å; T48-S61 PolarHBondContact N-O 2.95Å; T48-S61 PolarHBondContact O-N 2.88Å
62S93.8Very high92.5Very high5 Ų572.3 Ų72.34%0.03534%0.341CS..  trans-110126.5175.9-177.10000111.3N25 R64N25-S62 PolarHBondContact ND2-O 3.42Å; N25-S62 PolarHBondContact O-N 3.19Å; S62-R64 VanDerWaalsContact C-N 3.28Å; S62-R64 PolarHBondContact OG-N 3.38Å
63R90.3Very high92.4Very high223 Ų22370 Ų7084%0.84233%0.326SS*.THydrogen-bonded Turntrans-76.9-15.8172.1-62.6-176.3-175.4-173.30.3113.1I65R63-I65 VanDerWaalsContact C-N 3.33Å
64R88.5Confident92.1Very high215 Ų21578.1 Ų78.181%0.81136%0.356SS*.THydrogen-bonded Turntrans-80.7-18.1179.7-62.6-178.9-178.6170.21112.4S62S62-R64 VanDerWaalsContact C-N 3.28Å; S62-R64 PolarHBondContact OG-N 3.38Å
65I88.6Confident91.9Very high35 Ų3585.3 Ų85.318%0.17939%0.389CS..SBendtrans-103.1140.1-178.1-63-177.8000109.4N25 W27 R63 A73 V76N25-I65 HydrophobicContact CB-CB 4.03Å; N25-I65 HydrophobicContact CB-CG2 3.98Å; N25-I65 WeakPolarHBondContact CB-O 3.37Å; W27-I65 HydrophobicContact CH2-CD1 3.34Å; W27-I65 HydrophobicContact CH2-CG1 4.48Å; W27-I65 HydrophobicContact CH2-CG2 4.26Å; W27-I65 HydrophobicContact CZ2-CD1 4.17Å; W27-I65 HydrophobicContact CZ3-CD1 3.93Å; R63-I65 VanDerWaalsContact C-N 3.33Å; I65-A73 HydrophobicContact CD1-CB 3.72Å; I65-V76 HydrophobicContact CD1-CB 4.15Å; I65-V76 HydrophobicContact CD1-CG2 3.51Å
66K88Confident91.7Very high167 Ų16783.8 Ų83.873%0.72637%0.369SS*.  trans-60.7137.9176.3-64.9-177.6-179.6-178.90109.9N25 R68N25-K66 WeakPolarHBondContact CB-O 3.49Å; K66-R68 PolarHBondContact O-N 3.36Å; K66-R68 VanDerWaalsContact O-N 3.1Å
67K87.6Confident91.4Very high163 Ų16383.6 Ų83.671%0.70937%0.366SS*.SBendtrans-55.6-28.4177.9-69.4-172.5177.4-175.40113.9S24S24-K67 WeakPolarHBondContact CA-O 3.37Å
68R90.2Very high91.1Very high103 Ų10387.2 Ų87.239%0.38939%0.387SS..EExtended strand (participates in β ladder)trans-134.9135.7175.1-62-170.3-175.8-140.96.4110.6Y23 K66 I94 D253Y23-R68 CarbonylContact O-C 3.56Å; Y23-R68 WeakPolarHBondContact O-CA 3.49Å; K66-R68 PolarHBondContact O-N 3.36Å; K66-R68 VanDerWaalsContact O-N 3.1Å; R68-I94 HydrophobicContact CG-CD1 3.9Å; R68-D253 IonicContact CZ-OD1 3.52Å; R68-D253 VanDerWaalsContact CZ-OD1 3.25Å; R68-D253 IonicContact CZ-OD2 2.92Å; R68-D253 IonicContact NE-OD2 3.96Å; R68-D253 IonicContact NH1-OD1 3.56Å; R68-D253 IonicContact NH2-OD1 2.71Å; R68-D253 PolarHBondContact NH2-OD1 3.25Å; R68-D253 IonicContact NH2-OD2 2.89Å; R68-D253 PolarHBondContact NH2-OD2 2.69Å
69S91.7Very high90.9Very high36 Ų3691 Ų9125%0.25241%0.407SS..EExtended strand (participates in β ladder)trans-147.4141.9177.6-179.60000110.1Q22 Y23 R71Q22-S69 CarbonylContact C-O 3.59Å; Y23-S69 PolarHBondContact N-O 3.15Å; Y23-S69 PolarHBondContact O-N 2.99Å; S69-R71 WeakPolarHBondContact CB-O 3.41Å; S69-R71 PolarHBondContact O-N 2.77Å; S69-R71 PolarHBondContact OG-N 3.38Å; S69-R71 VanDerWaalsContact OG-N 3.08Å; S69-R71 PolarHBondContact OG-O 3.37Å
70T89Confident90.6Very high63 Ų6390.8 Ų90.839%0.38741%0.406SS..SBendtrans-83.81.6169.6530000112.6Y17Y17-T70 HydrophobicContact CD2-CG2 4.21Å; Y17-T70 HydrophobicContact CE2-CG2 4.37Å
71R90Very high90.4Very high193 Ų19393.8 Ų93.873%0.72843%0.427SS*.SBendtrans-126.7136.6178.9-63.4-177-179.2178.7-0.2110.4Y23 S69Y23-R71 VanDerWaalsContact CD2-C 3.46Å; S69-R71 WeakPolarHBondContact CB-O 3.41Å; S69-R71 PolarHBondContact O-N 2.77Å; S69-R71 PolarHBondContact OG-N 3.38Å; S69-R71 VanDerWaalsContact OG-N 3.08Å; S69-R71 PolarHBondContact OG-O 3.37Å
72P91.2Very high90.4Very high47 Ų4796.8 Ų96.831%0.30545%0.453SS..  trans-68.9144.5174.828.6-32.6000110.3Y23 R74Y23-P72 HydrophobicContact CD1-CB 4.05Å; Y23-P72 HydrophobicContact CD2-CB 4.38Å; Y23-P72 HydrophobicContact CE1-CB 3.81Å; Y23-P72 HydrophobicContact CE1-CG 4.5Å; Y23-P72 HydrophobicContact CE2-CB 4.15Å; Y23-P72 VanDerWaalsContact CE2-CD 3.49Å; Y23-P72 HydrophobicContact CE2-CG 4.24Å; Y23-P72 HydrophobicContact CG-CB 4.32Å; P72-R74 VanDerWaalsContact C-N 3.32Å; P72-R74 HydrophobicContact CG-CG 4.31Å; P72-R74 PolarHBondContact O-N 3.18Å; P72-R74 VanDerWaalsContact O-N 3.07Å
73A92Very high90.4Very high22 Ų2297.4 Ų97.418%0.18246%0.455CS..  trans-8675.4176.900000110.2W27 I65 E75 V76 Q77W27-A73 HydrophobicContact CH2-CB 4.12Å; W27-A73 HydrophobicContact CZ2-CB 3.93Å; I65-A73 HydrophobicContact CD1-CB 3.72Å; A73-E75 VanDerWaalsContact C-N 3.3Å; A73-E75 PolarHBondContact O-N 2.84Å; A73-V76 HydrophobicContact CB-CB 4.48Å; A73-V76 PolarHBondContact O-N 3.44Å; A73-V76 VanDerWaalsContact O-N 3.13Å; A73-Q77 PolarHBondContact O-N 2.85Å
74R89.4Confident90.5Very high185 Ų18592.5 Ų92.570%0.69845%0.452SS*.Hα-helixtrans-56.6-39.6-175.3-65.6-175.7179.3178.8-1.1113.5P72 V76 Q77 D78P72-R74 VanDerWaalsContact C-N 3.32Å; P72-R74 HydrophobicContact CG-CG 4.31Å; P72-R74 PolarHBondContact O-N 3.18Å; P72-R74 VanDerWaalsContact O-N 3.07Å; R74-V76 VanDerWaalsContact C-N 3.25Å; R74-V76 PolarHBondContact O-N 2.67Å; R74-Q77 WeakPolarHBondContact O-CA 3.29Å; R74-Q77 VanDerWaalsContact O-CB 3.32Å; R74-Q77 WeakPolarHBondContact O-CB 3.34Å; R74-Q77 PolarHBondContact O-N 3.04Å; R74-D78 PolarHBondContact O-N 3.47Å
75E88.7Confident90.7Very high159 Ų15987.2 Ų87.274%0.74344%0.435SS*.Hα-helixtrans-57-40178.3-65.7148.6-165.600112.2A73 I79A73-E75 VanDerWaalsContact C-N 3.3Å; A73-E75 PolarHBondContact O-N 2.84Å; E75-I79 WeakPolarHBondContact O-CD1 3.41Å; E75-I79 VanDerWaalsContact O-CG1 3.23Å; E75-I79 WeakPolarHBondContact O-CG1 3.23Å; E75-I79 PolarHBondContact O-N 2.95Å; E75-I79 VanDerWaalsContact O-N 3.13Å
76V87.2Confident91Very high23 Ų2386.2 Ų86.214%0.13943%0.431CS..Hα-helixtrans-71.5-41.7175.9157.10000111.8W27 F47 I65 A73 R74 D78 I79 L80W27-V76 HydrophobicContact CD2-CG1 4.01Å; W27-V76 VanDerWaalsContact CE2-CG1 3.48Å; W27-V76 HydrophobicContact CE3-CG1 4.38Å; W27-V76 HydrophobicContact CH2-CG1 3.99Å; W27-V76 HydrophobicContact CZ2-CB 4.05Å; W27-V76 HydrophobicContact CZ2-CG1 3.49Å; W27-V76 VanDerWaalsContact CZ2-CG1 3.49Å; W27-V76 HydrophobicContact CZ3-CG1 4.36Å; F47-V76 HydrophobicContact CE1-CG1 3.96Å; F47-V76 HydrophobicContact CE2-CG1 4.37Å; F47-V76 HydrophobicContact CZ-CB 4.33Å; F47-V76 HydrophobicContact CZ-CG1 3.37Å; F47-V76 HydrophobicContact CZ-CG2 4Å; I65-V76 HydrophobicContact CD1-CB 4.15Å; I65-V76 HydrophobicContact CD1-CG2 3.51Å; A73-V76 HydrophobicContact CB-CB 4.48Å; A73-V76 PolarHBondContact O-N 3.44Å; A73-V76 VanDerWaalsContact O-N 3.13Å; R74-V76 VanDerWaalsContact C-N 3.25Å; R74-V76 PolarHBondContact O-N 2.67Å; V76-D78 VanDerWaalsContact C-N 3.26Å; V76-D78 PolarHBondContact O-N 2.92Å; V76-I79 PolarHBondContact O-N 2.81Å; V76-L80 HydrophobicContact CG1-CD1 4Å; V76-L80 PolarHBondContact O-N 3.13Å
77Q89.3Confident91.3Very high58 Ų5882.7 Ų82.727%0.27142%0.423SS..Hα-helixtrans-55.4-46.7175.4-176.77318.500110.1A73 R74 S81 L89A73-Q77 PolarHBondContact O-N 2.85Å; R74-Q77 WeakPolarHBondContact O-CA 3.29Å; R74-Q77 VanDerWaalsContact O-CB 3.32Å; R74-Q77 WeakPolarHBondContact O-CB 3.34Å; R74-Q77 PolarHBondContact O-N 3.04Å; Q77-S81 WeakPolarHBondContact O-CB 3.4Å; Q77-S81 PolarHBondContact O-N 3.33Å; Q77-S81 PolarHBondContact O-OG 2.87Å; Q77-L89 VanDerWaalsContact NE2-CG 3.33Å; Q77-L89 PolarHBondContact NE2-O 3.07Å
78D91.3Very high91.6Very high103 Ų10377 Ų7755%0.55140%0.397SS*.Hα-helixtrans-64-46.4-179.2-63.1-23.7000111.2R74 V76 S81 A82R74-D78 PolarHBondContact O-N 3.47Å; V76-D78 VanDerWaalsContact C-N 3.26Å; V76-D78 PolarHBondContact O-N 2.92Å; D78-S81 WeakPolarHBondContact CA-OG 3.32Å; D78-S81 PolarHBondContact O-N 3.19Å; D78-S81 PolarHBondContact O-OG 2.86Å; D78-A82 PolarHBondContact O-N 2.91Å; D78-A82 VanDerWaalsContact O-N 3.15Å
79I91.8Very high91.8Very high89 Ų8972.8 Ų72.846%0.45638%0.382SS..Hα-helixtrans-60.8-49.5179.5-70.7165.2000112H45 E75 V76 A82H45-I79 VanDerWaalsContact ND1-CG2 3.3Å; H45-I79 WeakPolarHBondContact ND1-CG2 3.47Å; E75-I79 WeakPolarHBondContact O-CD1 3.41Å; E75-I79 VanDerWaalsContact O-CG1 3.23Å; E75-I79 WeakPolarHBondContact O-CG1 3.23Å; E75-I79 PolarHBondContact O-N 2.95Å; E75-I79 VanDerWaalsContact O-N 3.13Å; V76-I79 PolarHBondContact O-N 2.81Å; I79-A82 PolarHBondContact O-N 3.4Å
80L92.4Very high92Very high0 Ų074.4 Ų74.40%039%0.386CS..Hα-helixtrans-71.4-32.3-178.8-71.8176.6000111.7W27 H45 F47 V76 A82 E83 V86 L89W27-L80 HydrophobicContact CG-CD1 4.42Å; H45-L80 HydrophobicContact CB-CD2 3.92Å; F47-L80 HydrophobicContact CD2-CD1 4.48Å; F47-L80 HydrophobicContact CD2-CD2 4.21Å; F47-L80 HydrophobicContact CE1-CD1 4.17Å; F47-L80 HydrophobicContact CE2-CD1 4.01Å; F47-L80 HydrophobicContact CE2-CD2 4.07Å; F47-L80 HydrophobicContact CE2-CG 4.14Å; F47-L80 HydrophobicContact CZ-CD1 3.88Å; F47-L80 HydrophobicContact CZ-CG 4.4Å; V76-L80 HydrophobicContact CG1-CD1 4Å; V76-L80 PolarHBondContact O-N 3.13Å; L80-A82 PolarHBondContact O-N 3.07Å; L80-E83 WeakPolarHBondContact O-CB 3.29Å; L80-E83 PolarHBondContact O-N 3.26Å; L80-V86 WeakPolarHBondContact O-CB 3.26Å; L80-L89 HydrophobicContact CB-CD1 3.34Å; L80-L89 HydrophobicContact CD1-CD1 4.15Å; L80-L89 HydrophobicContact CG-CD1 4.4Å
81S92.7Very high92.3Very high63 Ų6372 Ų7244%0.44137%0.37SS..Hα-helixtrans-66.6-25.1175.774.30000113.6Q77 D78 E83Q77-S81 WeakPolarHBondContact O-CB 3.4Å; Q77-S81 PolarHBondContact O-N 3.33Å; Q77-S81 PolarHBondContact O-OG 2.87Å; D78-S81 WeakPolarHBondContact CA-OG 3.32Å; D78-S81 PolarHBondContact O-N 3.19Å; D78-S81 PolarHBondContact O-OG 2.86Å; S81-E83 VanDerWaalsContact C-N 3.28Å
82A93.8Very high92.6Very high80 Ų8062.9 Ų62.966%0.66134%0.336SS*.THydrogen-bonded Turntrans-79.1-8.9176.400000113.3D78 I79 L80 P84D78-A82 PolarHBondContact O-N 2.91Å; D78-A82 VanDerWaalsContact O-N 3.15Å; I79-A82 PolarHBondContact O-N 3.4Å; L80-A82 PolarHBondContact O-N 3.07Å; A82-P84 WeakPolarHBondContact O-CD 3.49Å
83E93.9Very high92.7Very high19 Ų1961.6 Ų61.69%0.08933%0.327CS..SBendtrans-74.6121.2177-177.165.9-134.600110.6V41 K44 H45 L80 S81 K85 V86V41-E83 HydrophobicContact CG1-CG 3.88Å; V41-E83 HydrophobicContact CG2-CG 4.04Å; K44-E83 WeakPolarHBondContact CE-OE2 3.14Å; K44-E83 IonicContact NZ-OE1 3.09Å; K44-E83 PolarHBondContact NZ-OE1 2.83Å; K44-E83 IonicContact NZ-OE2 2.61Å; K44-E83 PolarHBondContact NZ-OE2 2.83Å; H45-E83 IonicContact CD2-OE2 3.57Å; H45-E83 IonicContact CE1-OE2 3.48Å; H45-E83 IonicContact NE2-OE2 2.57Å; H45-E83 PolarHBondContact NE2-OE2 3.06Å; L80-E83 WeakPolarHBondContact O-CB 3.29Å; L80-E83 PolarHBondContact O-N 3.26Å; S81-E83 VanDerWaalsContact C-N 3.28Å; E83-K85 HydrophobicContact CG-CB 4.38Å; E83-K85 PolarHBondContact O-N 3Å; E83-V86 HydrophobicContact CB-CB 4.18Å; E83-V86 HydrophobicContact CB-CG2 3.75Å; E83-V86 HydrophobicContact CG-CG2 3.97Å; E83-V86 PolarHBondContact O-N 3.03Å
84P93.1Very high92.7Very high119 Ų11961.6 Ų61.677%0.77332%0.323SS*.THydrogen-bonded Turntrans-58.9-23.4-175.7-27.335.4000115.2A82A82-P84 WeakPolarHBondContact O-CD 3.49Å
85K93.6Very high92.7Very high104 Ų10455 Ų5545%0.45230%0.301SS..THydrogen-bonded Turntrans-87.2-13.9-179.3-62.1-177.9172.4-174.20113.3I31 I37 V41 E83 V87I31-K85 HydrophobicContact CG2-CB 4.36Å; I37-K85 HydrophobicContact CG2-CD 3.5Å; I37-K85 VanDerWaalsContact CG2-CD 3.5Å; V41-K85 HydrophobicContact CG2-CB 4.32Å; V41-K85 HydrophobicContact CG2-CD 4.32Å; E83-K85 HydrophobicContact CG-CB 4.38Å; E83-K85 PolarHBondContact O-N 3Å; K85-V87 PolarHBondContact O-N 3.31Å
86V94.3Very high92.6Very high15 Ų1553.9 Ų53.99%0.09129%0.293CS..EExtended strand (participates in β ladder)trans-85.4106.6177.5173.40000108.1V29 I31 V41 L80 E83 L89V29-V86 HydrophobicContact CG1-CB 4.28Å; V29-V86 HydrophobicContact CG1-CG1 3.62Å; V29-V86 HydrophobicContact CG1-CG2 3.8Å; I31-V86 HydrophobicContact CD1-CG2 4.2Å; I31-V86 HydrophobicContact CG1-CG2 4.13Å; V41-V86 HydrophobicContact CG1-CG2 4.05Å; L80-V86 WeakPolarHBondContact O-CB 3.26Å; E83-V86 HydrophobicContact CB-CB 4.18Å; E83-V86 HydrophobicContact CB-CG2 3.75Å; E83-V86 HydrophobicContact CG-CG2 3.97Å; E83-V86 PolarHBondContact O-N 3.03Å; V86-L89 HydrophobicContact CG1-CB 4.11Å; V86-L89 HydrophobicContact CG1-CD2 4.08Å; V86-L89 HydrophobicContact CG1-CG 4.5Å
87V93.7Very high92.7Very high93 Ų9354.2 Ų54.256%0.56429%0.292SS*.EExtended strand (participates in β ladder)trans-80.2-32.5-179.5179.40000110.9K30 K85K30-V87 HydrophobicContact CB-CB 4.43Å; K30-V87 HydrophobicContact CD-CB 4.22Å; K30-V87 HydrophobicContact CD-CG1 4.19Å; K30-V87 HydrophobicContact CG-CB 4.34Å; K30-V87 PolarHBondContact O-N 2.95Å; K85-V87 PolarHBondContact O-N 3.31Å
88W95Very high92.5Very high42 Ų4253.2 Ų53.216%0.15929%0.29CS..EExtended strand (participates in β ladder)trans-159.1151.7179.5171.382.4000109.5A28 V29 K30 Y57 E90 K291 L292A28-W88 HydrophobicContact CB-CH2 4.17Å; A28-W88 HydrophobicContact CB-CZ3 3.9Å; V29-W88 CarbonylContact C-O 3.14Å; V29-W88 WeakPolarHBondContact CA-O 3.09Å; K30-W88 HydrophobicContact CB-CB 4.05Å; K30-W88 HydrophobicContact CB-CE3 4.24Å; K30-W88 PolarHBondContact N-O 2.86Å; Y57-W88 HydrophobicContact CD1-CE3 4.02Å; Y57-W88 AromaticContact CD1-CZ3 3.91Å; Y57-W88 HydrophobicContact CD1-CZ3 3.91Å; Y57-W88 AromaticContact CE1-CE3 3.78Å; Y57-W88 HydrophobicContact CE1-CE3 3.78Å; Y57-W88 AromaticContact CE1-CZ3 3.96Å; Y57-W88 HydrophobicContact CE1-CZ3 3.96Å; W88-E90 HydrophobicContact CH2-CB 3.52Å; W88-E90 HydrophobicContact CZ2-CB 3.33Å; W88-E90 HydrophobicContact CZ2-CG 4.3Å; W88-E90 VanDerWaalsContact CZ2-OE2 3.24Å; W88-E90 WeakPolarHBondContact CZ2-OE2 3.24Å; W88-E90 HydrophobicContact CZ3-CB 4.39Å; W88-K291 HydrophobicContact CZ2-CB 4.37Å; W88-K291 HydrophobicContact CZ2-CD 3.68Å; W88-K291 HydrophobicContact CZ2-CG 4.34Å; W88-L292 HydrophobicContact CH2-CD1 4.49Å; W88-L292 HydrophobicContact CH2-CD2 3.88Å; W88-L292 HydrophobicContact CH2-CG 4.1Å; W88-L292 HydrophobicContact CZ3-CD2 3.84Å; W88-L292 HydrophobicContact CZ3-CG 4.48Å
89L94.5Very high92.3Very high16 Ų1650.1 Ų50.18%0.08427%0.272CS..EExtended strand (participates in β ladder)trans-152.8151.9172.374.6167.1000111.5A28 V29 Q77 L80 V86A28-L89 CarbonylContact O-C 3.13Å; A28-L89 WeakPolarHBondContact O-CA 3.29Å; V29-L89 HydrophobicContact CB-CB 4.48Å; V29-L89 HydrophobicContact CG1-CB 4.16Å; V29-L89 HydrophobicContact CG2-CB 4.2Å; Q77-L89 VanDerWaalsContact NE2-CG 3.33Å; Q77-L89 PolarHBondContact NE2-O 3.07Å; L80-L89 HydrophobicContact CB-CD1 3.34Å; L80-L89 HydrophobicContact CD1-CD1 4.15Å; L80-L89 HydrophobicContact CG-CD1 4.4Å; V86-L89 HydrophobicContact CG1-CB 4.11Å; V86-L89 HydrophobicContact CG1-CD2 4.08Å; V86-L89 HydrophobicContact CG1-CG 4.5Å
90E94.8Very high92Very high70 Ų7045.9 Ų45.933%0.32725%0.25SC..EExtended strand (participates in β ladder)trans-148.6128.8174.5-174.3169.7152.200111.4W27 A28 W88 Q92W27-E90 WeakPolarHBondContact CA-O 3.43Å; A28-E90 PolarHBondContact N-O 3.4Å; A28-E90 PolarHBondContact O-N 3Å; W88-E90 HydrophobicContact CH2-CB 3.52Å; W88-E90 HydrophobicContact CZ2-CB 3.33Å; W88-E90 HydrophobicContact CZ2-CG 4.3Å; W88-E90 VanDerWaalsContact CZ2-OE2 3.24Å; W88-E90 WeakPolarHBondContact CZ2-OE2 3.24Å; W88-E90 HydrophobicContact CZ3-CB 4.39Å; E90-Q92 PolarHBondContact O-N 2.94Å; E90-Q92 PolarHBondContact O-NE2 3.14Å; E90-Q92 VanDerWaalsContact O-NE2 3.12Å
91Q95.7Very high91.2Very high13 Ų1347.3 Ų47.36%0.06126%0.257CS..EExtended strand (participates in β ladder)trans-66128.5170.6-171172.88.100109.5Y23 S24 W27 V93Y23-Q91 HydrophobicContact CD1-CG 4.31Å; S24-Q91 PolarHBondContact O-NE2 2.74Å; W27-Q91 HydrophobicContact CD2-CB 4.47Å; W27-Q91 HydrophobicContact CD2-CG 4.3Å; W27-Q91 HydrophobicContact CH2-CG 4.15Å; W27-Q91 HydrophobicContact CZ2-CB 4.09Å; W27-Q91 HydrophobicContact CZ2-CG 3.57Å; Q91-V93 PolarHBondContact O-N 2.68Å
92Q95.4Very high89.4Confident1 Ų146.4 Ų46.41%0.00525%0.245CC..EExtended strand (participates in β ladder)trans-77.2126.7-173.1-61.2-64.6-68.900110.7S24 Q26 A28 L59 E90 N255S24-Q92 WeakPolarHBondContact CB-O 3.3Å; S24-Q92 PolarHBondContact N-O 3.46Å; S24-Q92 WeakPolarHBondContact OG-CB 3.35Å; S24-Q92 PolarHBondContact OG-O 3.41Å; Q26-Q92 HydrophobicContact CB-CB 4.39Å; Q26-Q92 HydrophobicContact CB-CG 4.37Å; Q26-Q92 PolarHBondContact O-N 3.4Å; A28-Q92 HydrophobicContact CB-CG 4.44Å; A28-Q92 VanDerWaalsContact CB-NE2 3.3Å; L59-Q92 HydrophobicContact CD1-CG 4.29Å; E90-Q92 PolarHBondContact O-N 2.94Å; E90-Q92 PolarHBondContact O-NE2 3.14Å; E90-Q92 VanDerWaalsContact O-NE2 3.12Å; Q92-N255 HydrophobicContact CB-CB 4.44Å
93V94Very high87Confident19 Ų1949.5 Ų49.512%0.11524%0.244CC..EExtended strand (participates in β ladder)trans-96.3135176.8-179.50000109E21 Q22 Y23 Q91 H95 N255E21-V93 HydrophobicContact CB-CG1 4.01Å; E21-V93 HydrophobicContact CG-CG1 4.29Å; Q22-V93 WeakPolarHBondContact O-CA 3.32Å; Y23-V93 HydrophobicContact CD1-CG2 3.74Å; Y23-V93 HydrophobicContact CE1-CG2 3.73Å; Q91-V93 PolarHBondContact O-N 2.68Å; V93-H95 PolarHBondContact O-N 3.04Å; V93-N255 WeakPolarHBondContact O-CA 3.48Å; V93-N255 WeakPolarHBondContact O-CB 3.19Å
94I92.3Very high84.5Confident22 Ų2251.5 Ų51.511%0.11326%0.259CS..EExtended strand (participates in β ladder)trans-78.4117.4173.6-57.7169.2000107.4Q22 R68 D253 V254Q22-I94 HydrophobicContact CB-CB 4.17Å; Q22-I94 PolarHBondContact O-N 3.09Å; R68-I94 HydrophobicContact CG-CD1 3.9Å; I94-D253 HydrophobicContact CD1-CB 4.4Å; I94-D253 HydrophobicContact CG1-CB 4.34Å; I94-D253 HydrophobicContact CG2-CB 4.04Å; I94-V254 CarbonylContact C-O 3.58Å; I94-V254 WeakPolarHBondContact CA-O 3.32Å
95H89.3Confident81.6Confident47 Ų4751.2 Ų51.222%0.21826%0.26CS..BIsolated β-bridgetrans-93.6150.7175.7-60.7-60.3000110.8V93 R97 V254V93-H95 PolarHBondContact O-N 3.04Å; H95-R97 VanDerWaalsContact CB-CZ 3.5Å; H95-V254 PolarHBondContact N-O 3.3Å
96K85.5Confident78.5Confident136 Ų13655.6 Ų55.659%0.59128%0.279SS*.PPolyproline II helixtrans-91.4121.8164.9-173.3174.1168.8-128.70107.7D280K96-D280 WeakPolarHBondContact CD-OD1 3.32Å; K96-D280 WeakPolarHBondContact CE-OD1 3.36Å; K96-D280 IonicContact NZ-OD1 3.77Å; K96-D280 PolarHBondContact NZ-OD1 3.44Å; K96-D280 IonicContact NZ-OD2 2.78Å; K96-D280 PolarHBondContact NZ-OD2 2.52Å
97R90.6Very high75.5Confident29 Ų2959.1 Ų59.111%0.10930%0.302CS..  trans-117.6135.7171.6-61.8-58.7176.1-125.45.5108.9H95 L250 V254 E259 W277 G278 D287 Y331H95-R97 VanDerWaalsContact CB-CZ 3.5Å; R97-L250 HydrophobicContact CB-CD2 4.24Å; R97-V254 HydrophobicContact CB-CG2 4.48Å; R97-V254 HydrophobicContact CG-CB 4.08Å; R97-V254 HydrophobicContact CG-CG1 3.77Å; R97-V254 HydrophobicContact CG-CG2 4.37Å; R97-E259 IonicContact CZ-OE1 3.52Å; R97-E259 VanDerWaalsContact CZ-OE1 3.26Å; R97-E259 IonicContact NE-OE1 2.71Å; R97-E259 PolarHBondContact NE-OE1 2.99Å; R97-E259 IonicContact NH2-OE1 3.96Å; R97-E259 PolarHBondContact NH2-OE1 3.04Å; R97-E259 IonicContact NH2-OE2 3.35Å; R97-W277 HydrophobicContact CB-CE3 4.26Å; R97-W277 HydrophobicContact CG-CE3 4.05Å; R97-W277 HydrophobicContact CG-CZ3 4.2Å; R97-G278 WeakPolarHBondContact CA-O 3.29Å; R97-G278 WeakPolarHBondContact CD-O 3.42Å; R97-D287 IonicContact CZ-OD2 3.73Å; R97-D287 IonicContact NH1-OD2 2.76Å; R97-D287 PolarHBondContact NH1-OD2 3.03Å; R97-D287 IonicContact NH2-OD2 3.65Å; R97-Y331 PolarHBondContact NE-OH 2.84Å; R97-Y331 PolarHBondContact NH2-OH 3.21Å
98V84.8Confident72.5Confident37 Ų3759.6 Ų59.622%0.22431%0.307CS..EExtended strand (participates in β ladder)trans-111129.5-178.7177.90000108.3W277 G278 D280V98-W277 VanDerWaalsContact O-CA 3.28Å; V98-W277 WeakPolarHBondContact O-CA 3.39Å; V98-W277 WeakPolarHBondContact O-CB 3.09Å; V98-G278 PolarHBondContact N-O 3.17Å; V98-G278 VanDerWaalsContact N-O 3.12Å; V98-G278 PolarHBondContact O-N 3.24Å; V98-D280 WeakPolarHBondContact CG2-OD1 3.47Å
99K88.1Confident69.6Low39 Ų3962.5 Ų62.517%0.1734%0.34CS..EExtended strand (participates in β ladder)trans-65.4137.6168.2-64.1-176.7-59.4-165.50108D101 D177 E214 H217 L250K99-D101 PolarHBondContact O-N 3.09Å; K99-D177 HydrophobicContact CD-CB 4.28Å; K99-D177 IonicContact NZ-OD2 3.42Å; K99-D177 PolarHBondContact NZ-OD2 2.9Å; K99-E214 PolarHBondContact NZ-O 3.04Å; K99-H217 HydrophobicContact CD-CB 3.75Å; K99-L250 HydrophobicContact CD-CD1 4.17Å; K99-L250 HydrophobicContact CG-CD1 3.66Å
100R84.8Confident66.5Low0 Ų064.5 Ų64.50%036%0.364CS..  trans-84.343.1-178.5-67.5178.5160.6160.1-2111.6S276 D281 A315 G317 N318 D329 T390 S391R100-S276 WeakPolarHBondContact CB-O 3.14Å; R100-S276 PolarHBondContact N-O 3.1Å; R100-D281 IonicContact CZ-OD1 2.88Å; R100-D281 IonicContact NE-OD1 3Å; R100-D281 IonicContact NE-OD2 3.81Å; R100-D281 PolarHBondContact NE-OD2 3.3Å; R100-D281 IonicContact NH2-OD1 3.8Å; R100-D281 PolarHBondContact NH2-OD1 2.89Å; R100-A315 HydrophobicContact CB-CB 4.48Å; R100-A315 PolarHBondContact NH1-O 2.72Å; R100-G317 VanDerWaalsContact NE-CA 3.33Å; R100-N318 PolarHBondContact O-ND2 3.21Å; R100-D329 IonicContact CZ-OD2 3.36Å; R100-D329 VanDerWaalsContact CZ-OD2 3.24Å; R100-D329 IonicContact NH1-OD2 3.73Å; R100-D329 PolarHBondContact NH1-OD2 3.02Å; R100-D329 IonicContact NH2-OD2 2.78Å; R100-D329 PolarHBondContact NH2-OD2 2.95Å; R100-T390 WeakPolarHBondContact CB-OG1 3.32Å; R100-S391 VanDerWaalsContact CA-OG 3.31Å; R100-S391 WeakPolarHBondContact CA-OG 3Å; R100-S391 WeakPolarHBondContact CB-OG 3.39Å; R100-S391 PolarHBondContact N-OG 2.86Å; R100-S391 VanDerWaalsContact O-CB 3.25Å; R100-S391 WeakPolarHBondContact O-CB 3.34Å; R100-S391 PolarHBondContact O-N 2.78Å; R100-S391 PolarHBondContact O-OG 2.87Å
101D75.8Confident63.6Low29 Ų2966 Ų6616%0.15537%0.374CS..  trans-84.4166.6170.961.7-9.3000111.7K99 N318 S391K99-D101 PolarHBondContact O-N 3.09Å; D101-N318 PolarHBondContact O-ND2 3.37Å; D101-N318 VanDerWaalsContact O-ND2 3.15Å; D101-S391 PolarHBondContact N-OG 3.15Å
102F54.6Low60.8Low44 Ų4471.7 Ų71.719%0.19340%0.404CS..  trans-89.8131.9170.5179-138.1000109.3P104 W351 T388F102-P104 HydrophobicContact CD1-CB 3.95Å; F102-P104 HydrophobicContact CD1-CG 3.43Å; F102-P104 VanDerWaalsContact CD1-CG 3.43Å; F102-P104 HydrophobicContact CE1-CB 3.29Å; F102-P104 HydrophobicContact CE1-CG 3.33Å; F102-P104 HydrophobicContact CE2-CB 4.41Å; F102-P104 HydrophobicContact CG-CG 4.25Å; F102-P104 HydrophobicContact CZ-CB 3.57Å; F102-P104 HydrophobicContact CZ-CG 4.03Å; F102-P104 WeakPolarHBondContact O-CD 3.27Å; F102-W351 AromaticContact CD2-CH2 3.72Å; F102-W351 HydrophobicContact CD2-CH2 3.72Å; F102-W351 AromaticContact CD2-CZ2 3.55Å; F102-W351 HydrophobicContact CD2-CZ2 3.55Å; F102-W351 AromaticContact CE2-CH2 3.43Å; F102-W351 HydrophobicContact CE2-CH2 3.43Å; F102-W351 VanDerWaalsContact CE2-CH2 3.43Å; F102-W351 AromaticContact CE2-CZ2 3.15Å; F102-W351 HydrophobicContact CE2-CZ2 3.15Å; F102-W351 HydrophobicContact CZ-CH2 4.43Å; F102-W351 AromaticContact CZ-CZ2 3.78Å; F102-W351 HydrophobicContact CZ-CZ2 3.78Å; F102-T388 HydrophobicContact CB-CG2 3.38Å; F102-T388 HydrophobicContact CD1-CG2 4.28Å; F102-T388 HydrophobicContact CG-CG2 4.34Å
103F42.5Very low57.9Low146 Ų14678.9 Ų78.964%0.6444%0.442SS*.  trans-9783.8163.2-59.7-85.7000110.1
104P41.4Very low54.9Low61 Ų6184.7 Ų84.740%0.39647%0.472SS..  trans-72.2146.5155.721.6-14000108.6F102 K106F102-P104 HydrophobicContact CD1-CB 3.95Å; F102-P104 HydrophobicContact CD1-CG 3.43Å; F102-P104 VanDerWaalsContact CD1-CG 3.43Å; F102-P104 HydrophobicContact CE1-CB 3.29Å; F102-P104 HydrophobicContact CE1-CG 3.33Å; F102-P104 HydrophobicContact CE2-CB 4.41Å; F102-P104 HydrophobicContact CG-CG 4.25Å; F102-P104 HydrophobicContact CZ-CB 3.57Å; F102-P104 HydrophobicContact CZ-CG 4.03Å; F102-P104 WeakPolarHBondContact O-CD 3.27Å; P104-K106 PolarHBondContact O-N 2.87Å; P104-K106 VanDerWaalsContact O-N 3.11Å
105S33.6Very low52.2Low113 Ų11386.8 Ų86.879%0.7949%0.493SS*.SBendtrans-35.7122.6157.749.80000109.2
106K27.5Very low49.6Very low195 Ų19588.5 Ų88.585%0.84851%0.51SS*.  trans-14.5120.9-176.7-72.7178.8176.51790112.6P104P104-K106 PolarHBondContact O-N 2.87Å; P104-K106 VanDerWaalsContact O-N 3.11Å
107P32.2Very low47.1Very low89 Ų8993.1 Ų93.158%0.57852%0.524SS*.  trans-51.3141.7165.822.2-30.4000108.1A109P107-A109 PolarHBondContact O-N 3Å
108P29.5Very low44.6Very low104 Ų10496.9 Ų96.968%0.67554%0.539SS*.  trans-52.3131.1-176.919.2-29.4000108.4G110P108-G110 PolarHBondContact O-N 3.47Å
109A33.8Very low42.2Very low102 Ų102103.6 Ų103.684%0.84357%0.568SS**THydrogen-bonded Turntrans-63.517.5-169.800000115P107P107-A109 PolarHBondContact O-N 3Å
110G30.1Very low39.5Very low58 Ų58107.9 Ų107.960%0.59859%0.59SS**THydrogen-bonded Turntrans-100.3-8.9-178.600000116.1P108P108-G110 PolarHBondContact O-N 3.47Å
111L34.8Very low37Very low102 Ų102114.2 Ų114.253%0.53462%0.624SS.*SBendtrans-96-5.7-175.5-80.4165.8000115.5L113 Y386L111-L113 PolarHBondContact O-N 3.07Å; L111-Y386 HydrophobicContact CD1-CE2 4.29Å
112L36.6Very low34.8Very low133 Ų133120.5 Ų120.570%0.69665%0.652SS**THydrogen-bonded Turntrans-77.5-1.1175.3-70.1174.7000114.1
113L34.7Very low33.6Very low152 Ų152125.5 Ų125.580%0.79668%0.677SS**THydrogen-bonded Turntrans-100.2-6.7-178.4-75.5166.3000114.7L111L111-L113 PolarHBondContact O-N 3.07Å
114N29.8Very low33.1Very low140 Ų140124.7 Ų124.775%0.74969%0.689SS**  trans-11532.1177.4-77.95.1000113.1S116N114-S116 PolarHBondContact O-N 2.83Å
115A37.3Very low32.7Very low67 Ų67125.9 Ų125.955%0.55470%0.699SS**  trans-68.984.2150.800000106.3R117A115-R117 PolarHBondContact O-N 3.14Å
116S33.7Very low32.6Very low83 Ų83125.5 Ų125.558%0.5869%0.693SS**  trans-53.4110.7169.445.50000106.8N114 Y118N114-S116 PolarHBondContact O-N 2.83Å; S116-Y118 VanDerWaalsContact C-N 3.3Å; S116-Y118 PolarHBondContact O-N 3.37Å
117R32.6Very low33.1Very low233 Ų233122 Ų12288%0.87969%0.69SS**  trans-56.497.1173-178.9-175.8-72.2-175.4-3.5107.1A115 Q119A115-R117 PolarHBondContact O-N 3.14Å; R117-Q119 PolarHBondContact O-N 3.18Å; R117-Q119 VanDerWaalsContact O-N 3.17Å
118Y39.3Very low33.4Very low108 Ų108121.4 Ų121.442%0.42469%0.685SS.*  trans-64115.7176.6-100.8-93.5000107.9S116 P139 T232 L233S116-Y118 VanDerWaalsContact C-N 3.3Å; S116-Y118 PolarHBondContact O-N 3.37Å; Y118-P139 VanDerWaalsContact OH-CG 3.3Å; Y118-P139 WeakPolarHBondContact OH-CG 3.26Å; Y118-T232 VanDerWaalsContact CE1-O 3.3Å; Y118-T232 WeakPolarHBondContact CE1-O 3.25Å; Y118-L233 HydrophobicContact CD1-CD2 3.34Å; Y118-L233 HydrophobicContact CD2-CD2 4.44Å; Y118-L233 HydrophobicContact CE1-CD2 3.98Å; Y118-L233 HydrophobicContact CG-CD2 3.6Å
119Q32.9Very low33.9Very low178 Ų178124.9 Ų124.983%0.83269%0.685SS**PPolyproline II helixtrans-76.9124.6170.4-74.7-178.4-20.300107.7R117 D121R117-Q119 PolarHBondContact O-N 3.18Å; R117-Q119 VanDerWaalsContact O-N 3.17Å; Q119-D121 PolarHBondContact O-N 3.07Å
120M32Very low34.5Very low129 Ų129121.8 Ų121.864%0.63565%0.654SS**PPolyproline II helixtrans-58.1118.5173.3-84177.370.900109.9Q122M120-Q122 HydrophobicContact CE-CG 3.68Å
121D32.6Very low35.2Very low132 Ų132125 Ų12571%0.70666%0.657SS**PPolyproline II helixtrans-97.7118.2151.3-165.313.7000107.8Q119 Q123Q119-D121 PolarHBondContact O-N 3.07Å; D121-Q123 PolarHBondContact O-N 3.32Å; D121-Q123 VanDerWaalsContact O-N 3.14Å
122Q28.8Very low35.8Very low161 Ų161127.5 Ų127.575%0.75267%0.671SS**  trans-81.888.3179.7-72.2-170.64.800109.1M120M120-Q122 HydrophobicContact CE-CG 3.68Å
123Q30.9Very low36.3Very low150 Ų150126 Ų12670%0.70167%0.671SS**  trans-122.6101.3163.5-73.9-174.611.100110.3D121 S125D121-Q123 PolarHBondContact O-N 3.32Å; D121-Q123 VanDerWaalsContact O-N 3.14Å; Q123-S125 PolarHBondContact O-N 3.29Å
124S30.6Very low37.4Very low128 Ų128120.3 Ų120.390%0.89565%0.647SS**  trans-63.499.3169.954.20000109.7
125S34.2Very low39.8Very low87 Ų87119.5 Ų119.561%0.60865%0.647SS**  trans-88.9136.7175-65.40000110.8Q123Q123-S125 PolarHBondContact O-N 3.29Å
126P30.9Very low42.3Very low104 Ų104117 Ų11768%0.67563%0.625SS**  trans-69.9163.5178.427.5-32.3000112.3V128P126-V128 PolarHBondContact O-N 3.48Å
127P38.4Very low45.2Very low121 Ų121116.3 Ų116.379%0.78661%0.614SS**  trans-63106.4-172.9-16.928.9000111.6W129P127-W129 PolarHBondContact O-N 3.16Å
128V38.9Very low48.3Very low77 Ų77105.3 Ų105.347%0.46757%0.573SS.*  trans-82.2109173.6-178.40000107.9P126 M130 A134P126-V128 PolarHBondContact O-N 3.48Å; V128-M130 PolarHBondContact O-N 2.84Å; V128-A134 HydrophobicContact CG1-CB 4.16Å
129W38.9Very low51.1Low178 Ų178102.6 Ų102.667%0.67457%0.569SS**  trans-61.8132.2164.1-6086.1000108.2P127 N131P127-W129 PolarHBondContact O-N 3.16Å; W129-N131 PolarHBondContact O-N 3.34Å
130M47.2Very low54.1Low37 Ų3795.5 Ų95.518%0.18254%0.535CS..  trans-61.889.5167.6-88.5-168-167.200109V128 V136 W161V128-M130 PolarHBondContact O-N 2.84Å; M130-V136 HydrophobicContact CE-CG2 3.15Å; M130-W161 HydrophobicContact CE-CE3 3.7Å; M130-W161 HydrophobicContact CE-CZ3 3.64Å; M130-W161 HydrophobicContact SD-CE3 4.06Å; M130-W161 HydrophobicContact SD-CZ3 4.5Å
131N43.9Very low57.2Low125 Ų12590.5 Ų90.567%0.66851%0.509SS*.  trans-69.2146.7150.6-134.3-6.2000106.5W129 S133 A134W129-N131 PolarHBondContact O-N 3.34Å; N131-S133 PolarHBondContact O-N 2.82Å; N131-A134 PolarHBondContact O-N 2.89Å
132N47.8Very low60.1Low154 Ų15489 Ų8982%0.82451%0.507SS*.THydrogen-bonded Turntrans-52.7-13.3-173.5-82.4-8000115.5
133S47.2Very low63.3Low102 Ų10286.1 Ų86.171%0.71349%0.492SS*.THydrogen-bonded Turntrans-101.9-11.217856.50000115.6N131 T135N131-S133 PolarHBondContact O-N 2.82Å; S133-T135 PolarHBondContact O-N 2.88Å; S133-T135 VanDerWaalsContact O-N 3.17Å
134A58.5Low66.4Low33 Ų3379 Ų7927%0.27346%0.459SS..  trans-76.6104.517800000109.3V128 N131 V136V128-A134 HydrophobicContact CG1-CB 4.16Å; N131-A134 PolarHBondContact O-N 2.89Å; A134-V136 PolarHBondContact O-N 2.98Å
135T79.3Confident69.4Low123 Ų12373.2 Ų73.276%0.75542%0.417SS*.  trans-68.6125.2172.647.20000109.3S133 N137S133-T135 PolarHBondContact O-N 2.88Å; S133-T135 VanDerWaalsContact O-N 3.17Å; T135-N137 PolarHBondContact O-N 3.07Å
136V90.3Very high72.3Confident15 Ų1569.1 Ų69.19%0.09139%0.389CS..  trans-50.9127.4165.4178.10000108.4M130 A134 D138 W141 L229 N230M130-V136 HydrophobicContact CE-CG2 3.15Å; A134-V136 PolarHBondContact O-N 2.98Å; V136-D138 HydrophobicContact CG1-CB 3.87Å; V136-D138 WeakPolarHBondContact CG1-OD2 3.25Å; V136-W141 HydrophobicContact CB-CB 4.08Å; V136-W141 HydrophobicContact CB-CD2 3.84Å; V136-W141 HydrophobicContact CB-CG 3.59Å; V136-W141 HydrophobicContact CG1-CB 3.69Å; V136-W141 HydrophobicContact CG1-CD2 3.87Å; V136-W141 HydrophobicContact CG1-CE3 4.22Å; V136-W141 HydrophobicContact CG1-CG 3.64Å; V136-W141 HydrophobicContact CG2-CD2 3.83Å; V136-W141 HydrophobicContact CG2-CE3 4.35Å; V136-W141 HydrophobicContact CG2-CG 4.12Å; V136-W141 HydrophobicContact CG2-CZ2 4.07Å; V136-L229 HydrophobicContact CG1-CD1 4.01Å; V136-L229 HydrophobicContact CG2-CD1 4.26Å; V136-N230 WeakPolarHBondContact CA-OD1 3.13Å
137N95.1Very high75.5Confident68 Ų6864.2 Ų64.236%0.36436%0.357SS..  trans-91.2-3.1-176.379.621.7000113.4T135 N230 N231 T232T135-N137 PolarHBondContact O-N 3.07Å; N137-N230 PolarHBondContact N-OD1 3.1Å; N137-N230 PolarHBondContact ND2-O 3.14Å; N137-N230 WeakPolarHBondContact OD1-CA 3.36Å; N137-N230 PolarHBondContact OD1-O 3.43Å; N137-N231 PolarHBondContact OD1-N 2.9Å; N137-T232 HydrophobicContact CB-CG2 4.35Å; N137-T232 WeakPolarHBondContact OD1-CA 3.21Å; N137-T232 PolarHBondContact OD1-N 3.41Å
138D97.3Very high78Confident2 Ų260.1 Ų60.11%0.01133%0.328CS..  trans-66.5120.3177.6-52.4-62.2000109.8V136 E140 W141 N230 N231V136-D138 HydrophobicContact CG1-CB 3.87Å; V136-D138 WeakPolarHBondContact CG1-OD2 3.25Å; D138-E140 VanDerWaalsContact C-N 3.26Å; D138-E140 PolarHBondContact O-N 2.86Å; D138-E140 VanDerWaalsContact O-N 3.13Å; D138-W141 WeakPolarHBondContact O-CB 3.33Å; D138-W141 PolarHBondContact O-N 2.71Å; D138-N230 PolarHBondContact OD1-N 2.89Å; D138-N230 VanDerWaalsContact OD1-N 3.08Å; D138-N230 PolarHBondContact OD2-N 2.87Å; D138-N231 PolarHBondContact OD1-N 2.89Å; D138-N231 PolarHBondContact OD1-OD1 2.91Å
139P96.8Very high80.4Confident51 Ų5160.1 Ų60.133%0.33132%0.32SS..THydrogen-bonded Turntrans-56.7-33.4-168.3-27.432.8000115.1Y118 P142 T232Y118-P139 VanDerWaalsContact OH-CG 3.3Å; Y118-P139 WeakPolarHBondContact OH-CG 3.26Å; P139-P142 WeakPolarHBondContact O-CD 3.31Å; P139-T232 VanDerWaalsContact CD-C 3.45Å; P139-T232 WeakPolarHBondContact CD-O 3.23Å; P139-T232 WeakPolarHBondContact CG-O 3.45Å
140E96.8Very high82.4Confident28 Ų2852.4 Ų52.413%0.13130%0.296CS..THydrogen-bonded Turntrans-89.3-4.1-178.1-60.5-68126.800113.1D138 P142 K143 M144 C234 I235 V375 C383D138-E140 VanDerWaalsContact C-N 3.26Å; D138-E140 PolarHBondContact O-N 2.86Å; D138-E140 VanDerWaalsContact O-N 3.13Å; E140-P142 VanDerWaalsContact C-CD 3.42Å; E140-P142 VanDerWaalsContact C-N 3.33Å; E140-K143 WeakPolarHBondContact O-CA 3.29Å; E140-K143 WeakPolarHBondContact O-CB 3.48Å; E140-K143 PolarHBondContact O-N 3.45Å; E140-K143 IonicContact OE1-NZ 3.53Å; E140-K143 PolarHBondContact OE1-NZ 3.2Å; E140-K143 VanDerWaalsContact OE2-CD 3.25Å; E140-K143 WeakPolarHBondContact OE2-CD 3.41Å; E140-K143 WeakPolarHBondContact OE2-CE 3.33Å; E140-K143 IonicContact OE2-NZ 2.73Å; E140-K143 PolarHBondContact OE2-NZ 2.95Å; E140-M144 PolarHBondContact O-N 2.91Å; E140-C234 WeakPolarHBondContact CA-O 3.49Å; E140-C234 WeakPolarHBondContact CB-O 3.4Å; E140-C234 WeakPolarHBondContact CG-O 3.48Å; E140-C234 PolarHBondContact N-O 3.35Å; E140-I235 HydrophobicContact CB-CG2 3.69Å; E140-I235 HydrophobicContact CG-CG2 4.37Å; E140-V375 HydrophobicContact CB-CG1 3.73Å; E140-V375 HydrophobicContact CG-CG1 4.05Å; E140-C383 HydrophobicContact CG-CB 4.49Å
141W96Very high83.7Confident24 Ų2455.8 Ų55.89%0.09132%0.32CS..G310 helixtrans-48-46.2178.8172.7-108.3000113.4V136 D138 K143 M144 L147 N148 R158 W161 V236V136-W141 HydrophobicContact CB-CB 4.08Å; V136-W141 HydrophobicContact CB-CD2 3.84Å; V136-W141 HydrophobicContact CB-CG 3.59Å; V136-W141 HydrophobicContact CG1-CB 3.69Å; V136-W141 HydrophobicContact CG1-CD2 3.87Å; V136-W141 HydrophobicContact CG1-CE3 4.22Å; V136-W141 HydrophobicContact CG1-CG 3.64Å; V136-W141 HydrophobicContact CG2-CD2 3.83Å; V136-W141 HydrophobicContact CG2-CE3 4.35Å; V136-W141 HydrophobicContact CG2-CG 4.12Å; V136-W141 HydrophobicContact CG2-CZ2 4.07Å; D138-W141 WeakPolarHBondContact O-CB 3.33Å; D138-W141 PolarHBondContact O-N 2.71Å; W141-K143 PolarHBondContact O-N 2.92Å; W141-M144 HydrophobicContact CE3-CB 4.23Å; W141-M144 HydrophobicContact CE3-SD 3.88Å; W141-M144 WeakPolarHBondContact O-CB 3.27Å; W141-M144 PolarHBondContact O-N 3.41Å; W141-L147 HydrophobicContact CH2-CB 4.27Å; W141-L147 HydrophobicContact CZ3-CB 4.07Å; W141-L147 HydrophobicContact CZ3-CD1 4.47Å; W141-N148 HydrophobicContact CH2-CB 3.63Å; W141-N148 HydrophobicContact CZ2-CB 3.34Å; W141-N148 HydrophobicContact CZ3-CB 4.33Å; W141-N148 PolarHBondContact O-ND2 3.33Å; W141-R158 HydrophobicContact CH2-CG 4.43Å; W141-W161 HydrophobicContact CH2-CH2 4.2Å; W141-W161 AromaticContact CH2-CZ3 3.83Å; W141-W161 HydrophobicContact CH2-CZ3 3.83Å; W141-W161 HydrophobicContact CZ3-CH2 4.01Å; W141-W161 HydrophobicContact CZ3-CZ3 4.07Å; W141-V236 HydrophobicContact CE3-CG1 3.62Å; W141-V236 HydrophobicContact CZ3-CG1 3.72Å
142P94.1Very high85.4Confident101 Ų10151.6 Ų51.666%0.65631%0.307SS*.G310 helixtrans-58-21.7178.5-25.136000114.5P139 E140P139-P142 WeakPolarHBondContact O-CD 3.31Å; E140-P142 VanDerWaalsContact C-CD 3.42Å; E140-P142 VanDerWaalsContact C-N 3.33Å
143K95.2Very high87.1Confident101 Ų10152 Ų5244%0.43930%0.298SS..G310 helixtrans-91.7-10.5177.9-53.6-174.5-156.7150.70113E140 W141 W145 V375E140-K143 WeakPolarHBondContact O-CA 3.29Å; E140-K143 WeakPolarHBondContact O-CB 3.48Å; E140-K143 PolarHBondContact O-N 3.45Å; E140-K143 IonicContact OE1-NZ 3.53Å; E140-K143 PolarHBondContact OE1-NZ 3.2Å; E140-K143 VanDerWaalsContact OE2-CD 3.25Å; E140-K143 WeakPolarHBondContact OE2-CD 3.41Å; E140-K143 WeakPolarHBondContact OE2-CE 3.33Å; E140-K143 IonicContact OE2-NZ 2.73Å; E140-K143 PolarHBondContact OE2-NZ 2.95Å; W141-K143 PolarHBondContact O-N 2.92Å; K143-W145 PolarHBondContact O-N 2.55Å; K143-V375 HydrophobicContact CB-CG2 3.87Å
144M96.1Very high89.4Confident0 Ų047.3 Ų47.30%027%0.265CS..  trans-80.455.9179.8-61.3178.375.600112.6E140 W141 Y146 L147 N148 I235 V236 V375E140-M144 PolarHBondContact O-N 2.91Å; W141-M144 HydrophobicContact CE3-CB 4.23Å; W141-M144 HydrophobicContact CE3-SD 3.88Å; W141-M144 WeakPolarHBondContact O-CB 3.27Å; W141-M144 PolarHBondContact O-N 3.41Å; M144-Y146 HydrophobicContact CB-CE1 4.17Å; M144-Y146 HydrophobicContact CE-CE2 4.3Å; M144-Y146 WeakPolarHBondContact CE-OH 3.23Å; M144-Y146 HydrophobicContact CG-CE1 4.42Å; M144-Y146 PolarHBondContact O-N 3.13Å; M144-Y146 VanDerWaalsContact O-N 3.07Å; M144-L147 HydrophobicContact CE-CD1 3.49Å; M144-L147 VanDerWaalsContact CE-CD1 3.49Å; M144-L147 HydrophobicContact CE-CG 4.38Å; M144-L147 PolarHBondContact O-N 3.32Å; M144-N148 PolarHBondContact O-N 3.12Å; M144-N148 PolarHBondContact O-ND2 2.82Å; M144-N148 PolarHBondContact O-OD1 3.06Å; M144-I235 HydrophobicContact CE-CB 4Å; M144-I235 HydrophobicContact CE-CD1 4.42Å; M144-I235 HydrophobicContact CE-CG2 4.41Å; M144-I235 HydrophobicContact CG-CG2 4.34Å; M144-I235 HydrophobicContact SD-CB 3.72Å; M144-I235 HydrophobicContact SD-CG2 3.86Å; M144-V236 HydrophobicContact CE-CG1 4.15Å; M144-V236 WeakPolarHBondContact CE-O 3.3Å; M144-V236 HydrophobicContact SD-CG1 4.1Å; M144-V375 HydrophobicContact CG-CB 4.39Å
145W94.4Very high91.2Very high7 Ų745.7 Ų45.73%0.02725%0.252CS..Hα-helixtrans-54.2-30.4-176.359.3-100.1000113.7K143 L147 N148 R149 E345 Y364 S365 K372 M373 I374K143-W145 PolarHBondContact O-N 2.55Å; W145-L147 PolarHBondContact O-N 2.92Å; W145-N148 WeakPolarHBondContact CA-OD1 3.5Å; W145-N148 PolarHBondContact O-N 3.35Å; W145-R149 HydrophobicContact CB-CG 4.16Å; W145-R149 WeakPolarHBondContact O-CD 3.33Å; W145-R149 WeakPolarHBondContact O-CG 3.24Å; W145-R149 PolarHBondContact O-N 2.79Å; W145-E345 HydrophobicContact CH2-CB 3.91Å; W145-E345 HydrophobicContact CZ2-CB 4.06Å; W145-E345 HydrophobicContact CZ3-CB 4.24Å; W145-Y364 AromaticContact CH2-CD1 3.91Å; W145-Y364 HydrophobicContact CH2-CD1 3.91Å; W145-Y364 AromaticContact CH2-CG 3.81Å; W145-Y364 HydrophobicContact CH2-CG 3.81Å; W145-Y364 AromaticContact CZ3-CD1 3.64Å; W145-Y364 HydrophobicContact CZ3-CD1 3.64Å; W145-Y364 AromaticContact CZ3-CD2 3.83Å; W145-Y364 HydrophobicContact CZ3-CD2 3.83Å; W145-Y364 HydrophobicContact CZ3-CE1 4.21Å; W145-Y364 HydrophobicContact CZ3-CE2 4.38Å; W145-Y364 AromaticContact CZ3-CG 3.45Å; W145-Y364 HydrophobicContact CZ3-CG 3.45Å; W145-Y364 VanDerWaalsContact CZ3-CG 3.45Å; W145-S365 WeakPolarHBondContact CZ2-O 3.39Å; W145-K372 HydrophobicContact CG-CD 4.24Å; W145-K372 HydrophobicContact CZ2-CB 4.45Å; W145-M373 PolarHBondContact NE1-O 2.78Å; W145-M373 VanDerWaalsContact NE1-O 3.1Å; W145-I374 HydrophobicContact CZ2-CD1 4.15Å
146Y96.2Very high92Very high1 Ų140.4 Ų40.40%0.00422%0.219CC..Hα-helixtrans-72.9-9.5-179.154.8-87.2000112.6M144 D154 H155 I374 V375 L396M144-Y146 HydrophobicContact CB-CE1 4.17Å; M144-Y146 HydrophobicContact CE-CE2 4.3Å; M144-Y146 WeakPolarHBondContact CE-OH 3.23Å; M144-Y146 HydrophobicContact CG-CE1 4.42Å; M144-Y146 PolarHBondContact O-N 3.13Å; M144-Y146 VanDerWaalsContact O-N 3.07Å; Y146-D154 WeakPolarHBondContact O-CB 3.33Å; Y146-H155 PolarHBondContact O-N 2.86Å; Y146-H155 VanDerWaalsContact O-N 3.11Å; Y146-H155 PolarHBondContact O-ND1 3.26Å; Y146-I374 HydrophobicContact CD1-CD1 3.45Å; Y146-I374 VanDerWaalsContact CD1-CD1 3.45Å; Y146-I374 HydrophobicContact CD2-CD1 4.28Å; Y146-I374 HydrophobicContact CE1-CB 4.41Å; Y146-I374 HydrophobicContact CE1-CD1 3.84Å; Y146-I374 HydrophobicContact CE1-CG2 3.87Å; Y146-I374 HydrophobicContact CE2-CG2 4.28Å; Y146-I374 HydrophobicContact CG-CD1 3.72Å; Y146-V375 PolarHBondContact OH-O 3Å; Y146-L396 HydrophobicContact CD2-CD1 4.27Å; Y146-L396 HydrophobicContact CD2-CD2 3.86Å; Y146-L396 HydrophobicContact CE2-CD2 3.61Å
147L96.1Very high92.3Very high1 Ų139.7 Ų39.71%0.00521%0.214CC..Hα-helixtrans-119.5-14.1175.9-54.6-170.5000114W141 M144 W145 V157 W161 I238W141-L147 HydrophobicContact CH2-CB 4.27Å; W141-L147 HydrophobicContact CZ3-CB 4.07Å; W141-L147 HydrophobicContact CZ3-CD1 4.47Å; M144-L147 HydrophobicContact CE-CD1 3.49Å; M144-L147 VanDerWaalsContact CE-CD1 3.49Å; M144-L147 HydrophobicContact CE-CG 4.38Å; M144-L147 PolarHBondContact O-N 3.32Å; W145-L147 PolarHBondContact O-N 2.92Å; L147-V157 HydrophobicContact CB-CG2 3.66Å; L147-V157 HydrophobicContact CD1-CG2 4.31Å; L147-V157 HydrophobicContact CD2-CB 4.48Å; L147-V157 HydrophobicContact CD2-CG1 3.88Å; L147-V157 HydrophobicContact CD2-CG2 3.79Å; L147-V157 HydrophobicContact CG-CG2 4.1Å; L147-W161 HydrophobicContact CD1-CH2 4.47Å; L147-I238 HydrophobicContact CD1-CG1 4.11Å; L147-I238 HydrophobicContact CD2-CD1 3.81Å; L147-I238 HydrophobicContact CD2-CG1 3.72Å
148N91.5Very high92.3Very high34 Ų3440.6 Ų40.618%0.18221%0.213CC..Hα-helixtrans-133.14-166.378.513.7000117.1W141 M144 W145 G150 D154W141-N148 HydrophobicContact CH2-CB 3.63Å; W141-N148 HydrophobicContact CZ2-CB 3.34Å; W141-N148 HydrophobicContact CZ3-CB 4.33Å; W141-N148 PolarHBondContact O-ND2 3.33Å; M144-N148 PolarHBondContact O-N 3.12Å; M144-N148 PolarHBondContact O-ND2 2.82Å; M144-N148 PolarHBondContact O-OD1 3.06Å; W145-N148 WeakPolarHBondContact CA-OD1 3.5Å; W145-N148 PolarHBondContact O-N 3.35Å; N148-G150 PolarHBondContact O-N 3.2Å; N148-D154 PolarHBondContact N-OD2 2.93Å
149R89.1Confident92.2Very high77 Ų7741.7 Ų41.729%0.29122%0.218SC..SBendtrans-65.6-23.6174.5-82.3172.8-173.8165.713.7113.6W145 D154 E345W145-R149 HydrophobicContact CB-CG 4.16Å; W145-R149 WeakPolarHBondContact O-CD 3.33Å; W145-R149 WeakPolarHBondContact O-CG 3.24Å; W145-R149 PolarHBondContact O-N 2.79Å; R149-D154 HydrophobicContact CB-CB 4.32Å; R149-D154 PolarHBondContact N-OD2 2.93Å; R149-E345 IonicContact CZ-OE1 3.83Å; R149-E345 IonicContact NE-OE1 3.13Å; R149-E345 PolarHBondContact NH1-O 3.38Å; R149-E345 IonicContact NH2-OE1 3.15Å; R149-E345 PolarHBondContact NH2-OE1 2.76Å
150G80.5Confident92.2Very high17 Ų1739.3 Ų39.318%0.17520%0.202CC..  trans106.3172-17900000113.9N148 G152 Y153 D154N148-G150 PolarHBondContact O-N 3.2Å; G150-G152 PolarHBondContact O-N 3.41Å; G150-Y153 PolarHBondContact O-N 3.42Å; G150-D154 WeakPolarHBondContact CA-OD2 3.43Å; G150-D154 PolarHBondContact N-OD2 2.94Å; G150-D154 VanDerWaalsContact O-CG 3.31Å; G150-D154 PolarHBondContact O-N 3.2Å
151P75.5Confident92.2Very high108 Ų10838.3 Ų38.370%0.70120%0.197SC*.THydrogen-bonded Turntrans-55.3133.8-170.6-26.234.6000113.1Y153P151-Y153 VanDerWaalsContact C-N 3.34Å
152G78.9Confident92.2Very high37 Ų3742.3 Ų42.338%0.38122%0.217SC..THydrogen-bonded Turntrans88.9-14.5179.200000115.4G150G150-G152 PolarHBondContact O-N 3.41Å
153Y85.2Confident92.3Very high162 Ų16240.7 Ų40.764%0.63520%0.202SC*.THydrogen-bonded Turntrans-120.5-15.1-178.1-58.6-78.7000114.7G150 P151 Y364G150-Y153 PolarHBondContact O-N 3.42Å; P151-Y153 VanDerWaalsContact C-N 3.34Å; Y153-Y364 WeakPolarHBondContact O-CE2 3.3Å; Y153-Y364 PolarHBondContact O-OH 2.9Å
154D94.2Very high92.4Very high3 Ų336.3 Ų36.32%0.01619%0.186CC..SBendtrans-116.5-178.7174.563.124.1000110.7Y146 N148 R149 G150 N156 R425Y146-D154 WeakPolarHBondContact O-CB 3.33Å; N148-D154 PolarHBondContact N-OD2 2.93Å; R149-D154 HydrophobicContact CB-CB 4.32Å; R149-D154 PolarHBondContact N-OD2 2.93Å; G150-D154 WeakPolarHBondContact CA-OD2 3.43Å; G150-D154 PolarHBondContact N-OD2 2.94Å; G150-D154 VanDerWaalsContact O-CG 3.31Å; G150-D154 PolarHBondContact O-N 3.2Å; D154-N156 PolarHBondContact O-N 3.47Å; D154-N156 VanDerWaalsContact OD1-CA 3.29Å; D154-N156 WeakPolarHBondContact OD1-CA 3.44Å; D154-N156 PolarHBondContact OD1-N 2.82Å; D154-R425 PolarHBondContact O-NH2 3.15Å
155H97Very high92.5Very high0 Ų038 Ų380%019%0.193CC..  trans-70.15.3176.9-62.3109.7000114.6Y146 V157 T363 Y364 I400 A454Y146-H155 PolarHBondContact O-N 2.86Å; Y146-H155 VanDerWaalsContact O-N 3.11Å; Y146-H155 PolarHBondContact O-ND1 3.26Å; H155-V157 HydrophobicContact CB-CG1 3.94Å; H155-V157 PolarHBondContact O-N 3.1Å; H155-T363 WeakPolarHBondContact NE2-CA 3.35Å; H155-T363 VanDerWaalsContact NE2-CB 3.29Å; H155-T363 WeakPolarHBondContact NE2-CB 3.38Å; H155-Y364 AromaticContact CE1-CD2 3.38Å; H155-Y364 WeakPolarHBondContact CE1-CD2 3.43Å; H155-Y364 AromaticContact CE1-CG 3.94Å; H155-Y364 PolarHBondContact CE1-N 3.35Å; H155-Y364 AromaticContact ND1-CD2 3.83Å; H155-Y364 AromaticContact NE2-CD2 3.61Å; H155-Y364 PolarHBondContact NE2-N 3.13Å; H155-I400 HydrophobicContact CB-CD1 4.02Å; H155-A454 WeakPolarHBondContact O-CB 3.36Å; H155-A454 PolarHBondContact O-N 2.84Å
156N96.3Very high92.7Very high11 Ų1138.1 Ų38.16%0.05919%0.194CC..  trans56.332.5-179.5-161.532.3000114D154 R158 E159 D453 G455D154-N156 PolarHBondContact O-N 3.47Å; D154-N156 VanDerWaalsContact OD1-CA 3.29Å; D154-N156 WeakPolarHBondContact OD1-CA 3.44Å; D154-N156 PolarHBondContact OD1-N 2.82Å; N156-R158 VanDerWaalsContact C-N 3.35Å; N156-R158 PolarHBondContact O-N 3.39Å; N156-E159 PolarHBondContact ND2-OE2 3.08Å; N156-E159 PolarHBondContact O-N 3.08Å; N156-E159 WeakPolarHBondContact OD1-CB 3.49Å; N156-D453 VanDerWaalsContact CB-OD1 3.26Å; N156-D453 WeakPolarHBondContact CB-OD1 3.46Å; N156-D453 PolarHBondContact ND2-OD1 2.84Å; N156-G455 PolarHBondContact O-N 2.84Å
157V96.7Very high92.8Very high0 Ų038 Ų380%019%0.194CC..Hα-helixtrans-68.5-32.6-178.1-62.40000112.9L147 H155 E159 A160 W161 I238 A454L147-V157 HydrophobicContact CB-CG2 3.66Å; L147-V157 HydrophobicContact CD1-CG2 4.31Å; L147-V157 HydrophobicContact CD2-CB 4.48Å; L147-V157 HydrophobicContact CD2-CG1 3.88Å; L147-V157 HydrophobicContact CD2-CG2 3.79Å; L147-V157 HydrophobicContact CG-CG2 4.1Å; H155-V157 HydrophobicContact CB-CG1 3.94Å; H155-V157 PolarHBondContact O-N 3.1Å; V157-E159 PolarHBondContact O-N 3.13Å; V157-A160 WeakPolarHBondContact O-CB 3.38Å; V157-A160 PolarHBondContact O-N 3.5Å; V157-A160 VanDerWaalsContact O-N 3.07Å; V157-W161 HydrophobicContact CB-CZ2 4.27Å; V157-W161 HydrophobicContact CG2-CH2 4.05Å; V157-W161 HydrophobicContact CG2-CZ2 3.96Å; V157-W161 HydrophobicContact CG2-CZ3 4.39Å; V157-W161 VanDerWaalsContact O-CG 3.28Å; V157-W161 PolarHBondContact O-N 2.76Å; V157-I238 HydrophobicContact CG1-CD1 4.17Å; V157-I238 HydrophobicContact CG1-CG1 4.15Å; V157-I238 HydrophobicContact CG1-CG2 3.87Å; V157-A454 HydrophobicContact CB-CB 4.48Å; V157-A454 HydrophobicContact CG1-CB 3.91Å
158R94.8Very high92.9Very high87 Ų8743.5 Ų43.533%0.32821%0.214SC..Hα-helixtrans-61.7-33-180-58.3-178.492.7177.67.3111.3W141 N156 W161 Q162W141-R158 HydrophobicContact CH2-CG 4.43Å; N156-R158 VanDerWaalsContact C-N 3.35Å; N156-R158 PolarHBondContact O-N 3.39Å; R158-W161 HydrophobicContact CG-CE3 4.26Å; R158-W161 HydrophobicContact CG-CZ3 4.35Å; R158-W161 PolarHBondContact O-N 2.57Å; R158-Q162 WeakPolarHBondContact O-CB 3.44Å; R158-Q162 WeakPolarHBondContact O-CG 3.36Å; R158-Q162 PolarHBondContact O-N 2.74Å
159E94.5Very high93.2Very high26 Ų2649.3 Ų49.312%0.12125%0.245CC..Hα-helixtrans-69-42.6176.1-164.5-151.7105.200111.7N156 V157 W161 Q162 L163 G455 R459N156-E159 PolarHBondContact ND2-OE2 3.08Å; N156-E159 PolarHBondContact O-N 3.08Å; N156-E159 WeakPolarHBondContact OD1-CB 3.49Å; V157-E159 PolarHBondContact O-N 3.13Å; E159-W161 VanDerWaalsContact C-N 3.3Å; E159-W161 PolarHBondContact O-N 2.82Å; E159-Q162 PolarHBondContact O-N 3.32Å; E159-L163 VanDerWaalsContact O-CG 3.29Å; E159-L163 WeakPolarHBondContact O-CG 3.41Å; E159-L163 PolarHBondContact O-N 3Å; E159-G455 VanDerWaalsContact OE1-C 3.3Å; E159-G455 WeakPolarHBondContact OE1-CA 3.39Å; E159-R459 IonicContact OE1-CZ 3.08Å; E159-R459 IonicContact OE1-NE 3.77Å; E159-R459 PolarHBondContact OE1-NE 3.41Å; E159-R459 IonicContact OE1-NH1 2.86Å; E159-R459 PolarHBondContact OE1-NH1 3.17Å; E159-R459 IonicContact OE1-NH2 2.84Å; E159-R459 PolarHBondContact OE1-NH2 2.73Å; E159-R459 IonicContact OE2-CZ 2.8Å; E159-R459 IonicContact OE2-NH1 2.74Å; E159-R459 PolarHBondContact OE2-NH1 3.42Å; E159-R459 IonicContact OE2-NH2 2.76Å; E159-R459 PolarHBondContact OE2-NH2 3.23Å
160A97.1Very high93.7Very high0 Ų045.8 Ų45.80%023%0.233CC..Hα-helixtrans-59.8-41.8172.400000111.7V157 L163 G164 Y165 L403 A454 V458V157-A160 WeakPolarHBondContact O-CB 3.38Å; V157-A160 PolarHBondContact O-N 3.5Å; V157-A160 VanDerWaalsContact O-N 3.07Å; A160-L163 CarbonylContact O-C 3.56Å; A160-L163 WeakPolarHBondContact O-CB 3.5Å; A160-L163 PolarHBondContact O-N 2.83Å; A160-G164 PolarHBondContact O-N 3.12Å; A160-Y165 CarbonylContact C-O 3.57Å; A160-Y165 PolarHBondContact O-N 3.01Å; A160-L403 HydrophobicContact CB-CD1 3.85Å; A160-A454 HydrophobicContact CB-CB 4.2Å; A160-V458 HydrophobicContact CB-CB 4.45Å; A160-V458 HydrophobicContact CB-CG2 3.99Å
161W96.9Very high94.6Very high8 Ų845.6 Ų45.63%0.0323%0.228CC..Hα-helixtrans-64.3-41.9175.1-59-16.7000112.5M130 W141 L147 V157 R158 E159 L163 G164 Y165 V236 I238 Y240M130-W161 HydrophobicContact CE-CE3 3.7Å; M130-W161 HydrophobicContact CE-CZ3 3.64Å; M130-W161 HydrophobicContact SD-CE3 4.06Å; M130-W161 HydrophobicContact SD-CZ3 4.5Å; W141-W161 HydrophobicContact CH2-CH2 4.2Å; W141-W161 AromaticContact CH2-CZ3 3.83Å; W141-W161 HydrophobicContact CH2-CZ3 3.83Å; W141-W161 HydrophobicContact CZ3-CH2 4.01Å; W141-W161 HydrophobicContact CZ3-CZ3 4.07Å; L147-W161 HydrophobicContact CD1-CH2 4.47Å; V157-W161 HydrophobicContact CB-CZ2 4.27Å; V157-W161 HydrophobicContact CG2-CH2 4.05Å; V157-W161 HydrophobicContact CG2-CZ2 3.96Å; V157-W161 HydrophobicContact CG2-CZ3 4.39Å; V157-W161 VanDerWaalsContact O-CG 3.28Å; V157-W161 PolarHBondContact O-N 2.76Å; R158-W161 HydrophobicContact CG-CE3 4.26Å; R158-W161 HydrophobicContact CG-CZ3 4.35Å; R158-W161 PolarHBondContact O-N 2.57Å; E159-W161 VanDerWaalsContact C-N 3.3Å; E159-W161 PolarHBondContact O-N 2.82Å; W161-L163 PolarHBondContact O-N 2.63Å; W161-G164 WeakPolarHBondContact O-CA 3.21Å; W161-G164 PolarHBondContact O-N 3.41Å; W161-Y165 VanDerWaalsContact CD1-O 3.31Å; W161-V236 HydrophobicContact CH2-CG1 3.98Å; W161-V236 HydrophobicContact CH2-CG2 4.22Å; W161-V236 HydrophobicContact CZ2-CG2 4.42Å; W161-I238 PolarHBondContact NE1-O 3.03Å; W161-Y240 AromaticContact CD1-CE1 3.76Å; W161-Y240 AromaticContact CD2-CE1 3.81Å; W161-Y240 HydrophobicContact CD2-CE1 3.81Å; W161-Y240 AromaticContact CE2-CD1 3.88Å; W161-Y240 AromaticContact CE2-CE1 3.59Å; W161-Y240 AromaticContact CG-CE1 3.91Å; W161-Y240 HydrophobicContact CG-CE1 3.91Å; W161-Y240 AromaticContact CZ2-CD1 3.98Å; W161-Y240 HydrophobicContact CZ2-CD1 3.98Å; W161-Y240 HydrophobicContact CZ2-CE1 4.1Å; W161-Y240 AromaticContact NE1-CD1 3.88Å; W161-Y240 AromaticContact NE1-CE1 3.56Å
162Q95Very high95.7Very high108 Ų10840.4 Ų40.451%0.50519%0.194SC..Hα-helixtrans-62.7-31.9174.1-77169.6-7.800112.4R158 E159 G164R158-Q162 WeakPolarHBondContact O-CB 3.44Å; R158-Q162 WeakPolarHBondContact O-CG 3.36Å; R158-Q162 PolarHBondContact O-N 2.74Å; E159-Q162 PolarHBondContact O-N 3.32Å; Q162-G164 PolarHBondContact O-N 3Å
163L96.5Very high96.7Very high66 Ų6638.7 Ų38.735%0.34618%0.176SC..THydrogen-bonded Turntrans-76.7-4.2172.9-68.3170.9000113.2E159 A160 W161 Y165 V458 R459E159-L163 VanDerWaalsContact O-CG 3.29Å; E159-L163 WeakPolarHBondContact O-CG 3.41Å; E159-L163 PolarHBondContact O-N 3Å; A160-L163 CarbonylContact O-C 3.56Å; A160-L163 WeakPolarHBondContact O-CB 3.5Å; A160-L163 PolarHBondContact O-N 2.83Å; W161-L163 PolarHBondContact O-N 2.63Å; L163-Y165 HydrophobicContact CB-CD2 3.68Å; L163-Y165 HydrophobicContact CB-CE2 3.8Å; L163-Y165 WeakPolarHBondContact O-CE2 3.32Å; L163-V458 HydrophobicContact CD1-CG1 4.1Å; L163-R459 HydrophobicContact CD1-CG 3.81Å
164G97.3Very high97.3Very high10 Ų1031.1 Ų31.110%0.10315%0.147CC..THydrogen-bonded Turntrans91.116.3174.700000115.4A160 W161 Q162 R168A160-G164 PolarHBondContact O-N 3.12Å; W161-G164 WeakPolarHBondContact O-CA 3.21Å; W161-G164 PolarHBondContact O-N 3.41Å; Q162-G164 PolarHBondContact O-N 3Å; G164-R168 PolarHBondContact O-NH2 3.15Å
165Y98.5Very high97.5Very high35 Ų3531 Ų3114%0.13715%0.146CC..  trans-105.2124.2179.2-56.2-75.2000110.1A160 W161 L163 L403 E406 A407 V458 K462A160-Y165 CarbonylContact C-O 3.57Å; A160-Y165 PolarHBondContact O-N 3.01Å; W161-Y165 VanDerWaalsContact CD1-O 3.31Å; L163-Y165 HydrophobicContact CB-CD2 3.68Å; L163-Y165 HydrophobicContact CB-CE2 3.8Å; L163-Y165 WeakPolarHBondContact O-CE2 3.32Å; Y165-L403 WeakPolarHBondContact O-CD2 3.31Å; Y165-E406 WeakPolarHBondContact CA-OE2 3.33Å; Y165-E406 HydrophobicContact CD1-CB 4.19Å; Y165-E406 HydrophobicContact CD1-CG 3.95Å; Y165-A407 HydrophobicContact CD1-CB 3.8Å; Y165-A407 HydrophobicContact CE1-CB 3.63Å; Y165-A407 HydrophobicContact CE2-CB 4.31Å; Y165-A407 HydrophobicContact CG-CB 4.24Å; Y165-V458 HydrophobicContact CD2-CB 4.39Å; Y165-V458 HydrophobicContact CD2-CG1 3.08Å; Y165-V458 HydrophobicContact CD2-CG2 4.5Å; Y165-V458 HydrophobicContact CE2-CG1 3.28Å; Y165-V458 HydrophobicContact CG-CG1 3.78Å; Y165-V458 HydrophobicContact CG-CG2 4.5Å; Y165-K462 HydrophobicContact CE2-CD 4.03Å; Y165-K462 HydrophobicContact CE2-CG 4.47Å; Y165-K462 WeakPolarHBondContact OH-CD 3.34Å; Y165-K462 VanDerWaalsContact OH-CE 3.3Å; Y165-K462 WeakPolarHBondContact OH-CE 3.2Å; Y165-K462 VanDerWaalsContact OH-CG 3.29Å; Y165-K462 WeakPolarHBondContact OH-CG 3.43Å
166T98.5Very high97.6Very high9 Ų931 Ų316%0.05515%0.146CC..SBendtrans-137.44-169.8640000112.9A239 Y240 N241 L403 E406T166-A239 CarbonylContact O-C 3.24Å; T166-A239 VanDerWaalsContact O-CA 3.25Å; T166-A239 WeakPolarHBondContact O-CA 3.44Å; T166-Y240 HydrophobicContact CG2-CE1 3.98Å; T166-Y240 HydrophobicContact CG2-CE2 3.71Å; T166-Y240 WeakPolarHBondContact CG2-OH 3.4Å; T166-Y240 PolarHBondContact O-N 3.25Å; T166-N241 PolarHBondContact O-N 2.76Å; T166-N241 WeakPolarHBondContact OG1-CB 3.3Å; T166-N241 PolarHBondContact OG1-ND2 3.23Å; T166-L403 VanDerWaalsContact C-CD2 3.41Å; T166-E406 PolarHBondContact N-OE2 2.93Å
167G98.8Very high97.6Very high0 Ų030.5 Ų30.50%014%0.143CC..  trans94.39.9-176.400000115.2N169 V170 A242 E406G167-N169 PolarHBondContact O-N 3.1Å; G167-V170 WeakPolarHBondContact O-CB 3.17Å; G167-V170 PolarHBondContact O-N 3.49Å; G167-A242 WeakPolarHBondContact O-CA 3.47Å; G167-A242 WeakPolarHBondContact O-CB 3.24Å; G167-A242 PolarHBondContact O-N 3.34Å; G167-E406 WeakPolarHBondContact CA-OE2 3.22Å; G167-E406 PolarHBondContact N-OE2 3Å
168R98.6Very high97.7Very high116 Ų11630.6 Ų30.644%0.43814%0.144SC..THydrogen-bonded Turntrans-60.4141.1-173.3-73.3177.4-66.7178.1-7111.6G164 V170 N241 E406G164-R168 PolarHBondContact O-NH2 3.15Å; R168-V170 PolarHBondContact O-N 3.21Å; R168-N241 HydrophobicContact CG-CB 3.61Å; R168-E406 HydrophobicContact CB-CG 4.44Å; R168-E406 WeakPolarHBondContact CB-OE1 3.33Å; R168-E406 IonicContact CZ-OE1 3.3Å; R168-E406 VanDerWaalsContact N-CD 3.34Å; R168-E406 PolarHBondContact N-OE2 2.87Å; R168-E406 IonicContact NE-OE1 2.69Å; R168-E406 PolarHBondContact NE-OE1 3.28Å; R168-E406 IonicContact NH2-OE1 2.82Å; R168-E406 PolarHBondContact NH2-OE1 2.84Å; R168-E406 VanDerWaalsContact NH2-OE1 3.16Å
169N98.2Very high97.8Very high155 Ų15526.5 Ų26.583%0.82913%0.129SC*.THydrogen-bonded Turntrans5920.9179.5-52.8-37.5000114G167G167-N169 PolarHBondContact O-N 3.1Å
170V98.9Very high98Very high4 Ų425.3 Ų25.32%0.02412%0.124CC..  trans-109.7134170.5-177.90000108.5G167 R168 V172 K243 D271 I272 A402 L405 E406G167-V170 WeakPolarHBondContact O-CB 3.17Å; G167-V170 PolarHBondContact O-N 3.49Å; R168-V170 PolarHBondContact O-N 3.21Å; V170-V172 HydrophobicContact CG1-CG2 4.44Å; V170-K243 PolarHBondContact O-N 2.87Å; V170-D271 WeakPolarHBondContact CA-OD2 3.38Å; V170-D271 HydrophobicContact CG1-CB 3.91Å; V170-I272 HydrophobicContact CG1-CD1 4.07Å; V170-A402 HydrophobicContact CB-CB 4.25Å; V170-A402 HydrophobicContact CG1-CB 3.81Å; V170-L405 HydrophobicContact CG1-CB 4.28Å; V170-L405 HydrophobicContact CG1-CD1 3.9Å; V170-L405 HydrophobicContact CG2-CB 3.75Å; V170-E406 HydrophobicContact CG2-CB 4.4Å
171V98.9Very high98.1Very high12 Ų1229.1 Ų29.17%0.07314%0.138CC..EExtended strand (participates in β ladder)trans-108.6120.7-179.4-175.90000109.5A194 K243 H269 I270 D271 I272V171-A194 HydrophobicContact CG1-CB 3.52Å; V171-K243 HydrophobicContact CB-CB 4.43Å; V171-K243 HydrophobicContact CG1-CB 4.41Å; V171-K243 HydrophobicContact CG2-CB 4.04Å; V171-H269 WeakPolarHBondContact CB-O 3.35Å; V171-H269 WeakPolarHBondContact CG2-O 3.31Å; V171-I270 HydrophobicContact CG1-CG1 4.16Å; V171-D271 PolarHBondContact N-OD2 3.33Å; V171-D271 WeakPolarHBondContact O-CA 3.48Å; V171-D271 WeakPolarHBondContact O-CB 3.32Å; V171-D271 PolarHBondContact O-N 2.8Å; V171-I272 PolarHBondContact O-N 3.29Å; V171-I272 VanDerWaalsContact O-N 3.15Å
172V99Very high98.2Very high0 Ų030.4 Ų30.40%015%0.148CC..EExtended strand (participates in β ladder)trans-112.8141.5177-172.10000109V170 I174 V225 K243 I244 G245 I272 A398 A402V170-V172 HydrophobicContact CG1-CG2 4.44Å; V172-I174 HydrophobicContact CG1-CD1 4.45Å; V172-V225 HydrophobicContact CB-CG1 4.08Å; V172-V225 HydrophobicContact CG1-CG1 4.08Å; V172-V225 HydrophobicContact CG2-CG1 3.95Å; V172-K243 PolarHBondContact N-O 2.99Å; V172-I244 HydrophobicContact CB-CD1 3.89Å; V172-I244 HydrophobicContact CG1-CD1 4.09Å; V172-I244 CarbonylContact O-C 3.49Å; V172-I244 WeakPolarHBondContact O-CA 3.35Å; V172-G245 PolarHBondContact O-N 3.29Å; V172-I272 CarbonylContact C-O 3.49Å; V172-I272 WeakPolarHBondContact CA-O 3.22Å; V172-I272 HydrophobicContact CG1-CB 4.17Å; V172-I272 HydrophobicContact CG1-CG2 4.19Å; V172-I272 HydrophobicContact CG2-CB 4.17Å; V172-I272 HydrophobicContact CG2-CD1 4.17Å; V172-A398 HydrophobicContact CG1-CB 4.32Å; V172-A402 HydrophobicContact CG2-CB 4.07Å
173T98.9Very high98.3Very high0 Ų025.3 Ų25.30%012%0.124CC..EExtended strand (participates in β ladder)trans-124.3141.5168.8-1630000111.3L175 A194 G245 I247 I270 I272 Y273 S274T173-L175 HydrophobicContact CG2-CD2 3.89Å; T173-A194 WeakPolarHBondContact CB-O 3.42Å; T173-A194 PolarHBondContact OG1-O 3.23Å; T173-G245 WeakPolarHBondContact CA-O 3.32Å; T173-I247 HydrophobicContact CG2-CG1 4.38Å; T173-I270 HydrophobicContact CG2-CD1 3.86Å; T173-I270 HydrophobicContact CG2-CG2 3.77Å; T173-I272 PolarHBondContact N-O 3.23Å; T173-Y273 HydrophobicContact CG2-CD1 3.4Å; T173-Y273 VanDerWaalsContact CG2-CD1 3.4Å; T173-Y273 HydrophobicContact CG2-CE1 3.8Å; T173-Y273 HydrophobicContact CG2-CG 4.05Å; T173-S274 PolarHBondContact O-N 2.9Å
174I98.9Very high98.4Very high3 Ų323.7 Ų23.72%0.01512%0.118CC..EExtended strand (participates in β ladder)trans-98.5119.1174.7-48.2-55.4000108.7V172 D176 C221 A222 V225 I244 G245 G246 I247V172-I174 HydrophobicContact CG1-CD1 4.45Å; I174-D176 HydrophobicContact CG2-CB 3.9Å; I174-D176 PolarHBondContact O-N 2.8Å; I174-C221 HydrophobicContact CD1-CB 4.4Å; I174-C221 HydrophobicContact CG1-CB 4.46Å; I174-C221 HydrophobicContact CG2-CB 3.75Å; I174-A222 HydrophobicContact CG1-CB 4.01Å; I174-V225 HydrophobicContact CD1-CG2 4.14Å; I174-I244 HydrophobicContact CD1-CD1 4Å; I174-I244 HydrophobicContact CG1-CD1 3.98Å; I174-G245 PolarHBondContact N-O 3.12Å; I174-G246 WeakPolarHBondContact O-CA 3.41Å; I174-I247 PolarHBondContact O-N 3.5Å
175L98.6Very high98.5Very high0 Ų023.2 Ų23.20%011%0.113CC..EExtended strand (participates in β ladder)trans-89.695.9176.9-54.8-171.7000109.7T173 I247 M249 L263 Y273 S274 A275 W277T173-L175 HydrophobicContact CG2-CD2 3.89Å; L175-I247 HydrophobicContact CD2-CB 3.55Å; L175-I247 HydrophobicContact CD2-CG1 3.4Å; L175-I247 HydrophobicContact CD2-CG2 4.33Å; L175-M249 HydrophobicContact CB-SD 4.14Å; L175-L263 HydrophobicContact CD1-CD2 3.83Å; L175-L263 HydrophobicContact CD1-CG 4.46Å; L175-Y273 HydrophobicContact CD1-CD1 4.26Å; L175-Y273 HydrophobicContact CD2-CD1 4.16Å; L175-Y273 HydrophobicContact CG-CD1 4.47Å; L175-S274 PolarHBondContact N-O 3.34Å; L175-A275 HydrophobicContact CB-CB 4.43Å; L175-W277 PolarHBondContact O-NE1 3.38Å
176D98.1Very high98.5Very high1 Ų121.5 Ų21.51%0.00511%0.106CC..EExtended strand (participates in β ladder)trans-156.2-154.3-165.8-140.4-63.3000115.1I174 G178 H217 I247 M249 L250I174-D176 HydrophobicContact CG2-CB 3.9Å; I174-D176 PolarHBondContact O-N 2.8Å; D176-G178 VanDerWaalsContact C-N 3.3Å; D176-H217 IonicContact OD1-CG 2.58Å; D176-H217 IonicContact OD1-ND1 2.95Å; D176-H217 PolarHBondContact OD1-ND1 2.85Å; D176-H217 IonicContact OD2-CE1 2.69Å; D176-H217 PolarHBondContact OD2-CE1 2.99Å; D176-H217 IonicContact OD2-CG 2.65Å; D176-H217 IonicContact OD2-ND1 3.53Å; D176-H217 PolarHBondContact OD2-ND1 3.42Å; D176-I247 PolarHBondContact N-O 2.88Å; D176-M249 PolarHBondContact O-N 3.5Å; D176-L250 PolarHBondContact O-N 3.46Å
177D97.4Very high98.5Very high0 Ų025.3 Ų25.30%012%0.123CC..SBendtrans-79.8-3.2178.561.912000115.2K99 N215 R216 H217 G218 R248 L250K99-D177 HydrophobicContact CD-CB 4.28Å; K99-D177 IonicContact NZ-OD2 3.42Å; K99-D177 PolarHBondContact NZ-OD2 2.9Å; D177-N215 HydrophobicContact CB-CB 4.23Å; D177-N215 WeakPolarHBondContact OD2-CA 3.42Å; D177-R216 PolarHBondContact OD2-N 2.7Å; D177-H217 PolarHBondContact OD1-N 2.81Å; D177-H217 WeakPolarHBondContact OD2-CB 3.35Å; D177-H217 PolarHBondContact OD2-N 2.91Å; D177-G218 PolarHBondContact OD1-N 3.47Å; D177-R248 WeakPolarHBondContact O-CD 3.42Å; D177-R248 WeakPolarHBondContact O-CG 3.26Å; D177-R248 PolarHBondContact O-NE 2.97Å; D177-L250 HydrophobicContact CB-CB 4.37Å
178G97.7Very high98.5Very high2 Ų228.9 Ų28.92%0.02115%0.147CC..  trans132.9173.5177.200000112.8D176 P205 G218 T219D176-G178 VanDerWaalsContact C-N 3.3Å; G178-P205 CarbonylContact C-O 3.58Å; G178-P205 WeakPolarHBondContact CA-O 3.47Å; G178-G218 CarbonylContact O-C 3.59Å; G178-G218 VanDerWaalsContact O-CA 3.29Å; G178-G218 WeakPolarHBondContact O-CA 3.12Å; G178-T219 PolarHBondContact O-N 3.43Å
179L98.6Very high98.5Very high1 Ų124 Ų241%0.00513%0.129CC..  trans-131.1117.5176.9175.258000109.4W181 I186 Y190 P205 T206 P207 A222L179-W181 HydrophobicContact CG-CB 4.29Å; L179-W181 PolarHBondContact O-N 3.21Å; L179-I186 HydrophobicContact CD1-CD1 4.06Å; L179-I186 HydrophobicContact CD1-CG2 4.28Å; L179-Y190 HydrophobicContact CD2-CD2 4.13Å; L179-Y190 HydrophobicContact CD2-CE2 4.35Å; L179-P205 HydrophobicContact CB-CB 4.36Å; L179-P205 HydrophobicContact CB-CG 4.26Å; L179-P205 PolarHBondContact N-O 3.46Å; L179-T206 WeakPolarHBondContact O-CA 3.28Å; L179-P207 WeakPolarHBondContact O-CD 3.41Å; L179-A222 HydrophobicContact CD1-CB 3.39Å
180E98.6Very high98.5Very high2 Ų218.4 Ų18.41%0.00910%0.097CC..  trans-70.677.5166.1-178.2176.1-95.200108.3S182 H183 P207 Y209 T219 L379 R380 H381E180-S182 PolarHBondContact O-N 3.02Å; E180-H183 HydrophobicContact CG-CB 4.18Å; E180-H183 WeakPolarHBondContact O-CB 3.31Å; E180-H183 PolarHBondContact O-N 3.33Å; E180-H183 IonicContact OE2-CD2 3.16Å; E180-H183 PolarHBondContact OE2-CD2 2.82Å; E180-P207 HydrophobicContact CB-CG 4.32Å; E180-Y209 WeakPolarHBondContact CG-OH 3.34Å; E180-Y209 WeakPolarHBondContact OE1-CE1 3.46Å; E180-Y209 VanDerWaalsContact OE1-CZ 3.28Å; E180-Y209 PolarHBondContact OE1-OH 3.11Å; E180-T219 HydrophobicContact CB-CG2 3.96Å; E180-T219 WeakPolarHBondContact CB-OG1 3.38Å; E180-T219 PolarHBondContact N-OG1 2.71Å; E180-L379 HydrophobicContact CB-CD2 4.17Å; E180-R380 VanDerWaalsContact CD-N 3.29Å; E180-R380 WeakPolarHBondContact OE1-CA 3.32Å; E180-R380 PolarHBondContact OE1-N 3.29Å; E180-R380 PolarHBondContact OE2-N 2.76Å; E180-H381 IonicContact OE2-CD2 3.42Å; E180-H381 PolarHBondContact OE2-CD2 2.92Å; E180-H381 PolarHBondContact OE2-N 2.98Å
181W98.2Very high98.5Very high79 Ų7918.8 Ų18.830%0.29910%0.099SC..THydrogen-bonded Turntrans-65.3-21.5-176.464.7-96.3000112.5L179 H183 Q187 Y190 D204 T206L179-W181 HydrophobicContact CG-CB 4.29Å; L179-W181 PolarHBondContact O-N 3.21Å; W181-H183 PolarHBondContact O-N 2.97Å; W181-Q187 WeakPolarHBondContact O-CA 3.47Å; W181-Q187 VanDerWaalsContact O-CB 3.32Å; W181-Q187 WeakPolarHBondContact O-CB 3.44Å; W181-Y190 HydrophobicContact CB-CD1 4Å; W181-Y190 HydrophobicContact CB-CD2 3.33Å; W181-Y190 HydrophobicContact CB-CE1 4.12Å; W181-Y190 HydrophobicContact CB-CE2 3.44Å; W181-Y190 VanDerWaalsContact CB-CE2 3.44Å; W181-Y190 HydrophobicContact CB-CG 3.61Å; W181-Y190 HydrophobicContact CD2-CD1 4.14Å; W181-Y190 AromaticContact CD2-CE1 3.99Å; W181-Y190 HydrophobicContact CD2-CE1 3.99Å; W181-Y190 AromaticContact CE3-CD1 3.88Å; W181-Y190 HydrophobicContact CE3-CD1 3.88Å; W181-Y190 HydrophobicContact CE3-CE1 4.11Å; W181-Y190 HydrophobicContact CE3-CG 4.45Å; W181-Y190 HydrophobicContact CG-CD1 4.21Å; W181-Y190 HydrophobicContact CG-CD2 4.21Å; W181-Y190 AromaticContact CG-CE1 4Å; W181-Y190 HydrophobicContact CG-CE1 4Å; W181-Y190 AromaticContact CG-CE2 3.97Å; W181-Y190 HydrophobicContact CG-CE2 3.97Å; W181-Y190 HydrophobicContact CG-CG 4.31Å; W181-Y190 AromaticContact CG-CZ 3.87Å; W181-D204 PolarHBondContact NE1-OD1 3.04Å; W181-T206 PolarHBondContact NE1-OG1 3.15Å; W181-T206 VanDerWaalsContact NE1-OG1 3.15Å
182S98.3Very high98.5Very high35 Ų3522 Ų2225%0.24512%0.119CC..THydrogen-bonded Turntrans-75.9-6.3174.967.60000113.7E180 P184 H381E180-S182 PolarHBondContact O-N 3.02Å; S182-P184 WeakPolarHBondContact O-CD 3.48Å; S182-H381 PolarHBondContact O-NE2 3.24Å; S182-H381 PolarHBondContact OG-NE2 3.01Å
183H98.6Very high98.5Very high2 Ų227.6 Ų27.61%0.00915%0.146CC..  trans-55.8121.8175.4-171.4-68.9000109.1E180 W181 D185 I186 Q187 D378 H381 G382E180-H183 HydrophobicContact CG-CB 4.18Å; E180-H183 WeakPolarHBondContact O-CB 3.31Å; E180-H183 PolarHBondContact O-N 3.33Å; E180-H183 IonicContact OE2-CD2 3.16Å; E180-H183 PolarHBondContact OE2-CD2 2.82Å; W181-H183 PolarHBondContact O-N 2.97Å; H183-D185 VanDerWaalsContact CE1-CB 3.47Å; H183-D185 WeakPolarHBondContact CE1-CB 3.22Å; H183-D185 WeakPolarHBondContact ND1-CB 3.35Å; H183-D185 PolarHBondContact ND1-N 3.15Å; H183-D185 VanDerWaalsContact ND1-N 3.18Å; H183-D185 PolarHBondContact O-N 2.96Å; H183-I186 HydrophobicContact CB-CB 4.18Å; H183-I186 HydrophobicContact CB-CD1 4.1Å; H183-I186 HydrophobicContact CB-CG1 4.23Å; H183-I186 WeakPolarHBondContact O-CA 3.49Å; H183-I186 PolarHBondContact O-N 3.01Å; H183-Q187 WeakPolarHBondContact O-CB 3.44Å; H183-Q187 PolarHBondContact O-N 2.5Å; H183-D378 PolarHBondContact CD2-O 3.25Å; H183-H381 VanDerWaalsContact CD2-CA 3.43Å; H183-H381 WeakPolarHBondContact CD2-CA 3.48Å; H183-G382 PolarHBondContact NE2-N 2.78Å; H183-G382 PolarHBondContact NE2-O 2.97Å
184P98.5Very high98.5Very high31 Ų3127.6 Ų27.620%0.20115%0.146CC..THydrogen-bonded Turntrans-60.4-25.5-170.7-27.535.6000114.5S182 I186 P188 L233 H381S182-P184 WeakPolarHBondContact O-CD 3.48Å; P184-I186 VanDerWaalsContact C-N 3.34Å; P184-P188 WeakPolarHBondContact O-CD 3.49Å; P184-L233 HydrophobicContact CB-CD1 3.58Å; P184-H381 HydrophobicContact CG-CB 4.43Å
185D98.6Very high98.5Very high0 Ų027.5 Ų27.50%015%0.145CC..THydrogen-bonded Turntrans-80.1-8.5174.6-157.414.4000114.5H183 A227 V228 N231 L233 C234 I235 T377H183-D185 VanDerWaalsContact CE1-CB 3.47Å; H183-D185 WeakPolarHBondContact CE1-CB 3.22Å; H183-D185 WeakPolarHBondContact ND1-CB 3.35Å; H183-D185 PolarHBondContact ND1-N 3.15Å; H183-D185 VanDerWaalsContact ND1-N 3.18Å; H183-D185 PolarHBondContact O-N 2.96Å; D185-A227 CarbonylContact O-C 3.56Å; D185-A227 VanDerWaalsContact O-CA 3.26Å; D185-A227 WeakPolarHBondContact O-CA 3.29Å; D185-V228 WeakPolarHBondContact O-CG2 3.32Å; D185-V228 PolarHBondContact O-N 2.99Å; D185-V228 PolarHBondContact OD1-N 2.01Å; D185-N231 PolarHBondContact OD1-ND2 3.42Å; D185-L233 HydrophobicContact CB-CB 4.28Å; D185-C234 WeakPolarHBondContact OD2-CB 3.43Å; D185-I235 PolarHBondContact OD2-N 3.46Å; D185-T377 HydrophobicContact CB-CG2 4Å
186I98.8Very high98.4Very high0 Ų030.8 Ų30.80%016%0.158CC..THydrogen-bonded Turntrans-116.5-38.5179.7-63.6176.5000110.9L179 H183 P184 P188 N189 Y190 T219 A222 I244 T377L179-I186 HydrophobicContact CD1-CD1 4.06Å; L179-I186 HydrophobicContact CD1-CG2 4.28Å; H183-I186 HydrophobicContact CB-CB 4.18Å; H183-I186 HydrophobicContact CB-CD1 4.1Å; H183-I186 HydrophobicContact CB-CG1 4.23Å; H183-I186 WeakPolarHBondContact O-CA 3.49Å; H183-I186 PolarHBondContact O-N 3.01Å; P184-I186 VanDerWaalsContact C-N 3.34Å; I186-P188 VanDerWaalsContact C-N 3.31Å; I186-P188 VanDerWaalsContact O-N 3.1Å; I186-N189 CarbonylContact O-C 3.04Å; I186-N189 WeakPolarHBondContact O-CA 3.35Å; I186-N189 PolarHBondContact O-N 3.46Å; I186-Y190 PolarHBondContact O-N 3.34Å; I186-Y190 VanDerWaalsContact O-N 3.11Å; I186-T219 HydrophobicContact CD1-CG2 4.07Å; I186-A222 HydrophobicContact CD1-CB 4.15Å; I186-I244 HydrophobicContact CG2-CG2 3.81Å; I186-T377 HydrophobicContact CD1-CG2 4.27Å; I186-T377 HydrophobicContact CG1-CG2 4.21Å
187Q98.6Very high98.4Very high88 Ų8830.9 Ų30.941%0.41116%0.159SC..G310 helixtrans-46.9-41.9-171.8-174.8-174.133.800114.5W181 H183 N189 Y190W181-Q187 WeakPolarHBondContact O-CA 3.47Å; W181-Q187 VanDerWaalsContact O-CB 3.32Å; W181-Q187 WeakPolarHBondContact O-CB 3.44Å; H183-Q187 WeakPolarHBondContact O-CB 3.44Å; H183-Q187 PolarHBondContact O-N 2.5Å; Q187-N189 PolarHBondContact O-N 2.8Å; Q187-Y190 WeakPolarHBondContact O-CB 3.3Å; Q187-Y190 PolarHBondContact O-N 2.89Å
188P98.5Very high98.4Very high76 Ų7631.5 Ų31.549%0.49416%0.162SC..G310 helixtrans-63.3-27.4178.1-24.637.5000114.1P184 I186 V228 K243P184-P188 WeakPolarHBondContact O-CD 3.49Å; I186-P188 VanDerWaalsContact C-N 3.31Å; I186-P188 VanDerWaalsContact O-N 3.1Å; P188-V228 HydrophobicContact CB-CG2 3.95Å; P188-V228 HydrophobicContact CG-CG2 3.91Å; P188-K243 PolarHBondContact O-NZ 3.44Å
189N98.8Very high98.2Very high13 Ų1333.6 Ų33.67%0.0717%0.173CC..G310 helixtrans-98-7.4-179.7-74.6-20.3000113.4I186 Q187 D191 A226 Y240 A242 K243 I244I186-N189 CarbonylContact O-C 3.04Å; I186-N189 WeakPolarHBondContact O-CA 3.35Å; I186-N189 PolarHBondContact O-N 3.46Å; Q187-N189 PolarHBondContact O-N 2.8Å; N189-D191 PolarHBondContact O-N 3.3Å; N189-A226 HydrophobicContact CB-CB 4.38Å; N189-A226 PolarHBondContact ND2-O 3.15Å; N189-Y240 PolarHBondContact ND2-O 3.23Å; N189-A242 WeakPolarHBondContact CB-O 3.1Å; N189-K243 WeakPolarHBondContact O-CA 2.97Å; N189-K243 WeakPolarHBondContact O-CD 3.35Å; N189-I244 HydrophobicContact CB-CG2 4.08Å; N189-I244 PolarHBondContact O-N 3.44Å
190Y98.8Very high97.9Very high37 Ų3736.2 Ų36.215%0.14520%0.195CC..BIsolated β-bridgetrans-56.5137.6179.3175.4-119.1000112.2L179 W181 I186 Q187 P192 S195 P205 I244L179-Y190 HydrophobicContact CD2-CD2 4.13Å; L179-Y190 HydrophobicContact CD2-CE2 4.35Å; W181-Y190 HydrophobicContact CB-CD1 4Å; W181-Y190 HydrophobicContact CB-CD2 3.33Å; W181-Y190 HydrophobicContact CB-CE1 4.12Å; W181-Y190 HydrophobicContact CB-CE2 3.44Å; W181-Y190 VanDerWaalsContact CB-CE2 3.44Å; W181-Y190 HydrophobicContact CB-CG 3.61Å; W181-Y190 HydrophobicContact CD2-CD1 4.14Å; W181-Y190 AromaticContact CD2-CE1 3.99Å; W181-Y190 HydrophobicContact CD2-CE1 3.99Å; W181-Y190 AromaticContact CE3-CD1 3.88Å; W181-Y190 HydrophobicContact CE3-CD1 3.88Å; W181-Y190 HydrophobicContact CE3-CE1 4.11Å; W181-Y190 HydrophobicContact CE3-CG 4.45Å; W181-Y190 HydrophobicContact CG-CD1 4.21Å; W181-Y190 HydrophobicContact CG-CD2 4.21Å; W181-Y190 AromaticContact CG-CE1 4Å; W181-Y190 HydrophobicContact CG-CE1 4Å; W181-Y190 AromaticContact CG-CE2 3.97Å; W181-Y190 HydrophobicContact CG-CE2 3.97Å; W181-Y190 HydrophobicContact CG-CG 4.31Å; W181-Y190 AromaticContact CG-CZ 3.87Å; I186-Y190 PolarHBondContact O-N 3.34Å; I186-Y190 VanDerWaalsContact O-N 3.11Å; Q187-Y190 WeakPolarHBondContact O-CB 3.3Å; Q187-Y190 PolarHBondContact O-N 2.89Å; Y190-P192 HydrophobicContact CE1-CB 4.02Å; Y190-S195 WeakPolarHBondContact CE2-OG 3.37Å; Y190-S195 WeakPolarHBondContact OH-CB 3.28Å; Y190-P205 HydrophobicContact CE2-CG 4.1Å; Y190-P205 WeakPolarHBondContact OH-CD 3.33Å; Y190-I244 CarbonylContact C-O 3.58Å; Y190-I244 WeakPolarHBondContact CA-O 3.28Å
191D98.8Very high97.6Very high13 Ų1340.5 Ų40.57%0.0721%0.213CC..  trans-125.3109.9176.6-170.6-20000111N189 E193 A194 S195 K243 I244 H269N189-D191 PolarHBondContact O-N 3.3Å; D191-E193 VanDerWaalsContact C-N 3.28Å; D191-E193 PolarHBondContact O-N 3Å; D191-E193 WeakPolarHBondContact OD1-CB 3.37Å; D191-E193 PolarHBondContact OD1-N 3.23Å; D191-A194 HydrophobicContact CB-CB 4Å; D191-A194 PolarHBondContact O-N 2.98Å; D191-A194 PolarHBondContact OD1-N 3.49Å; D191-S195 PolarHBondContact O-OG 3.12Å; D191-K243 HydrophobicContact CB-CB 3.94Å; D191-I244 PolarHBondContact N-O 2.93Å; D191-H269 IonicContact OD1-NE2 3.6Å; D191-H269 PolarHBondContact OD1-NE2 2.96Å; D191-H269 IonicContact OD2-CD2 3.97Å; D191-H269 IonicContact OD2-CE1 2.96Å; D191-H269 PolarHBondContact OD2-CE1 2.91Å; D191-H269 IonicContact OD2-NE2 2.76Å; D191-H269 PolarHBondContact OD2-NE2 3.03Å
192P98.5Very high97.5Very high78 Ų7840 Ų4051%0.50622%0.216SC..G310 helixtrans-68.3-24.8178.828.4-34.4000113.1Y190 A194 S195Y190-P192 HydrophobicContact CE1-CB 4.02Å; P192-A194 VanDerWaalsContact C-N 3.26Å; P192-A194 PolarHBondContact O-N 3.24Å; P192-S195 PolarHBondContact O-N 3.29Å
193E98.4Very high97.5Very high119 Ų11943 Ų4356%0.55623%0.233SC*.G310 helixtrans-77.8-14.7176.5-66.2-172.8-116.200112.2D191 N266D191-E193 VanDerWaalsContact C-N 3.28Å; D191-E193 PolarHBondContact O-N 3Å; D191-E193 WeakPolarHBondContact OD1-CB 3.37Å; D191-E193 PolarHBondContact OD1-N 3.23Å; E193-N266 PolarHBondContact O-ND2 3.17Å
194A98.6Very high97.4Very high0 Ų046.2 Ų46.20%025%0.251CS..G310 helixtrans-95.69.1171.700000113V171 T173 D191 P192 G245 I270V171-A194 HydrophobicContact CG1-CB 3.52Å; T173-A194 WeakPolarHBondContact CB-O 3.42Å; T173-A194 PolarHBondContact OG1-O 3.23Å; D191-A194 HydrophobicContact CB-CB 4Å; D191-A194 PolarHBondContact O-N 2.98Å; D191-A194 PolarHBondContact OD1-N 3.49Å; P192-A194 VanDerWaalsContact C-N 3.26Å; P192-A194 PolarHBondContact O-N 3.24Å; A194-G245 WeakPolarHBondContact O-CA 3.41Å; A194-I270 HydrophobicContact CB-CD1 4.1Å; A194-I270 HydrophobicContact CB-CG1 3.96Å
195S98.7Very high97.4Very high1 Ų144.8 Ų44.81%0.00724%0.241CC..  trans-131141.8-167.1-60.50000113.6Y190 D191 P192 G245 G246Y190-S195 WeakPolarHBondContact CE2-OG 3.37Å; Y190-S195 WeakPolarHBondContact OH-CB 3.28Å; D191-S195 PolarHBondContact O-OG 3.12Å; P192-S195 PolarHBondContact O-N 3.29Å; S195-G245 WeakPolarHBondContact OG-CA 3.26Å; S195-G246 VanDerWaalsContact CA-O 3.24Å; S195-G246 WeakPolarHBondContact CA-O 3.34Å; S195-G246 PolarHBondContact OG-N 3.16Å
196Y98.4Very high97.4Very high69 Ų6946.1 Ų46.127%0.27125%0.249SC..EExtended strand (participates in β ladder)trans-165.1141.5178.5-158.5-97.6000111.6L198 D202 T203 G246 I247 R248 H265Y196-L198 HydrophobicContact CD1-CD2 3.75Å; Y196-L198 HydrophobicContact CD1-CG 4.01Å; Y196-L198 HydrophobicContact CE1-CD2 3.93Å; Y196-D202 WeakPolarHBondContact CD2-O 3.44Å; Y196-D202 WeakPolarHBondContact CE2-O 3.38Å; Y196-T203 HydrophobicContact CD2-CG2 4.38Å; Y196-T203 HydrophobicContact CE2-CG2 4.33Å; Y196-G246 PolarHBondContact N-O 3.4Å; Y196-I247 CarbonylContact O-C 3.6Å; Y196-I247 VanDerWaalsContact O-CA 3.3Å; Y196-I247 WeakPolarHBondContact O-CA 3.46Å; Y196-R248 PolarHBondContact O-N 3.43Å; Y196-H265 AromaticContact CD2-CE1 3.98Å; Y196-H265 AromaticContact CG-CE1 4Å
197D97.9Very high97.3Very high2 Ų246.2 Ų46.21%0.01125%0.25CC..EExtended strand (participates in β ladder)trans-96.7105.7169.2-171.2-20.7000110N199 A200 K201 D202 D204 R248D197-N199 VanDerWaalsContact C-N 3.33Å; D197-N199 WeakPolarHBondContact OD1-CA 3.45Å; D197-N199 VanDerWaalsContact OD1-CB 3.25Å; D197-N199 WeakPolarHBondContact OD1-CB 3.48Å; D197-N199 PolarHBondContact OD1-N 2.8Å; D197-A200 HydrophobicContact CB-CB 4.23Å; D197-A200 PolarHBondContact OD1-N 3.44Å; D197-A200 WeakPolarHBondContact OD2-CB 3.09Å; D197-K201 WeakPolarHBondContact O-CA 3.46Å; D197-K201 PolarHBondContact O-N 3.4Å; D197-D202 PolarHBondContact N-O 2.81Å; D197-D202 PolarHBondContact O-N 3.17Å; D197-D204 WeakPolarHBondContact CB-O 3.14Å; D197-R248 HydrophobicContact CB-CB 4.22Å; D197-R248 WeakPolarHBondContact OD2-CD 3.3Å; D197-R248 IonicContact OD2-CZ 3.84Å; D197-R248 IonicContact OD2-NE 2.68Å; D197-R248 IonicContact OD2-NH1 3.2Å; D197-R248 PolarHBondContact OD2-NH1 2.8Å
198L96.1Very high97.1Very high14 Ų1447.5 Ų47.57%0.07325%0.251CS..THydrogen-bonded Turntrans-77.1-20.9177.1-72.6171.1000112.7Y196 I247 R248 M249 W257 I258 A261Y196-L198 HydrophobicContact CD1-CD2 3.75Å; Y196-L198 HydrophobicContact CD1-CG 4.01Å; Y196-L198 HydrophobicContact CE1-CD2 3.93Å; L198-I247 HydrophobicContact CD1-CG2 3.61Å; L198-I247 HydrophobicContact CG-CG2 4.06Å; L198-R248 PolarHBondContact N-O 3.09Å; L198-M249 HydrophobicContact CD1-CB 4.27Å; L198-W257 HydrophobicContact CD2-CZ3 4.26Å; L198-I258 HydrophobicContact CB-CG2 4.34Å; L198-I258 HydrophobicContact CD1-CG2 4.03Å; L198-I258 WeakPolarHBondContact CD1-O 3.45Å; L198-A261 HydrophobicContact CD1-CB 4.24Å; L198-A261 HydrophobicContact CD2-CB 3.91Å
199N93.6Very high96.9Very high46 Ų4648 Ų4825%0.24624%0.244CC..THydrogen-bonded Turntrans-76.8-47.6177.6-65-31.9000110.9D197 D251 G252D197-N199 VanDerWaalsContact C-N 3.33Å; D197-N199 WeakPolarHBondContact OD1-CA 3.45Å; D197-N199 VanDerWaalsContact OD1-CB 3.25Å; D197-N199 WeakPolarHBondContact OD1-CB 3.48Å; D197-N199 PolarHBondContact OD1-N 2.8Å; N199-D251 PolarHBondContact ND2-N 2.83Å; N199-G252 PolarHBondContact ND2-N 2.89Å
200A93.5Very high96.5Very high56 Ų5649.7 Ų49.746%0.46325%0.251SS..THydrogen-bonded Turntrans-87.5-21.1177.800000113.6D197 D202D197-A200 HydrophobicContact CB-CB 4.23Å; D197-A200 PolarHBondContact OD1-N 3.44Å; D197-A200 WeakPolarHBondContact OD2-CB 3.09Å; A200-D202 WeakPolarHBondContact CB-OD2 3.43Å
201K92.2Very high96Very high91 Ų9153.9 Ų53.940%0.39628%0.283SS..THydrogen-bonded Turntrans65.945.5-177.6-51.9-179.1179.5-167.50113.2D197D197-K201 WeakPolarHBondContact O-CA 3.46Å; D197-K201 PolarHBondContact O-N 3.4Å
202D95.8Very high95.6Very high69 Ų6956.5 Ų56.537%0.36930%0.3SS..BIsolated β-bridgetrans-136.5-177.4174.263.650.4000110.7Y196 D197 A200 D204Y196-D202 WeakPolarHBondContact CD2-O 3.44Å; Y196-D202 WeakPolarHBondContact CE2-O 3.38Å; D197-D202 PolarHBondContact N-O 2.81Å; D197-D202 PolarHBondContact O-N 3.17Å; A200-D202 WeakPolarHBondContact CB-OD2 3.43Å; D202-D204 PolarHBondContact OD1-N 3.4Å
203T97Very high95.2Very high98 Ų9853.7 Ų53.760%0.60128%0.28SS*.SBendtrans-90.80-174.956.40000113.7Y196 P205Y196-T203 HydrophobicContact CD2-CG2 4.38Å; Y196-T203 HydrophobicContact CE2-CG2 4.33Å; T203-P205 VanDerWaalsContact O-CD 3.32Å; T203-P205 WeakPolarHBondContact O-CD 3.41Å
204D98.1Very high94.8Very high70 Ų7053.3 Ų53.337%0.37428%0.278SS..  trans-98.2103.1-176.2-176.94.9000110.7W181 D197 D202 T206W181-D204 PolarHBondContact NE1-OD1 3.04Å; D197-D204 WeakPolarHBondContact CB-O 3.14Å; D202-D204 PolarHBondContact OD1-N 3.4Å; D204-T206 PolarHBondContact O-N 3.1Å; D204-T206 VanDerWaalsContact OD1-CB 3.26Å; D204-T206 WeakPolarHBondContact OD1-CB 3.14Å; D204-T206 PolarHBondContact OD1-N 2.76Å; D204-T206 VanDerWaalsContact OD1-N 3.09Å; D204-T206 PolarHBondContact OD1-OG1 2.92Å
205P98.1Very high94.6Very high0 Ų053.7 Ų53.70%028%0.28CS..  trans-776.7-176.138.2-41.6000113.3G178 L179 Y190 T203 G246G178-P205 CarbonylContact C-O 3.58Å; G178-P205 WeakPolarHBondContact CA-O 3.47Å; L179-P205 HydrophobicContact CB-CB 4.36Å; L179-P205 HydrophobicContact CB-CG 4.26Å; L179-P205 PolarHBondContact N-O 3.46Å; Y190-P205 HydrophobicContact CE2-CG 4.1Å; Y190-P205 WeakPolarHBondContact OH-CD 3.33Å; T203-P205 VanDerWaalsContact O-CD 3.32Å; T203-P205 WeakPolarHBondContact O-CD 3.41Å; P205-G246 WeakPolarHBondContact CB-O 3.37Å
206T98.2Very high94.5Very high28 Ų2857 Ų5717%0.17229%0.293CS..PPolyproline II helixtrans-52.2126.7-175.2-64.60000110.9L179 W181 D204 Y209 R248L179-T206 WeakPolarHBondContact O-CA 3.28Å; W181-T206 PolarHBondContact NE1-OG1 3.15Å; W181-T206 VanDerWaalsContact NE1-OG1 3.15Å; D204-T206 PolarHBondContact O-N 3.1Å; D204-T206 VanDerWaalsContact OD1-CB 3.26Å; D204-T206 WeakPolarHBondContact OD1-CB 3.14Å; D204-T206 PolarHBondContact OD1-N 2.76Å; D204-T206 VanDerWaalsContact OD1-N 3.09Å; D204-T206 PolarHBondContact OD1-OG1 2.92Å; T206-Y209 HydrophobicContact CG2-CE2 3.7Å; T206-R248 WeakPolarHBondContact O-CD 3.44Å; T206-R248 PolarHBondContact O-NH1 3.13Å
207P97.3Very high94.5Very high2 Ų253.9 Ų53.91%0.01328%0.281CS..PPolyproline II helixtrans-67.3147.8179.826.6-33.4000110.4L179 E180 Y209 N215 L379L179-P207 WeakPolarHBondContact O-CD 3.41Å; E180-P207 HydrophobicContact CB-CG 4.32Å; P207-Y209 PolarHBondContact O-N 3.45Å; P207-N215 HydrophobicContact CB-CB 3.86Å; P207-N215 VanDerWaalsContact CB-O 3.22Å; P207-N215 WeakPolarHBondContact CB-O 3.44Å; P207-L379 HydrophobicContact CB-CD2 4.37Å; P207-L379 HydrophobicContact CG-CD2 3.49Å; P207-L379 VanDerWaalsContact CG-CD2 3.49Å
208R94.7Very high94.5Very high115 Ų11553.8 Ų53.843%0.43428%0.28SS..PPolyproline II helixtrans-70.9116.9174.7-176.1168.260.286.511109.9E210 N215 D251R208-E210 IonicContact CZ-OE1 3.68Å; R208-E210 IonicContact NH1-OE1 2.63Å; R208-E210 PolarHBondContact NH1-OE1 3.39Å; R208-E210 IonicContact NH2-OE1 2.71Å; R208-E210 PolarHBondContact NH2-OE1 3.1Å; R208-E210 PolarHBondContact O-N 3.42Å; R208-N215 PolarHBondContact O-ND2 3.4Å; R208-N215 VanDerWaalsContact O-ND2 3.11Å; R208-D251 WeakPolarHBondContact CB-OD2 3.01Å; R208-D251 IonicContact CZ-OD1 3.47Å; R208-D251 IonicContact CZ-OD2 2.77Å; R208-D251 IonicContact NE-OD1 3.78Å; R208-D251 PolarHBondContact NE-OD1 3.04Å; R208-D251 IonicContact NE-OD2 3.91Å; R208-D251 PolarHBondContact NE-OD2 3.22Å; R208-D251 IonicContact NH2-OD1 3.45Å; R208-D251 PolarHBondContact NH2-OD1 2.86Å; R208-D251 IonicContact NH2-OD2 2.71Å
209Y93.6Very high94.6Very high88 Ų8853.1 Ų53.135%0.34528%0.277SS..PPolyproline II helixtrans-73.9120.4178-63.7-80.3000111.6E180 T206 P207 L379 R380E180-Y209 WeakPolarHBondContact CG-OH 3.34Å; E180-Y209 WeakPolarHBondContact OE1-CE1 3.46Å; E180-Y209 VanDerWaalsContact OE1-CZ 3.28Å; E180-Y209 PolarHBondContact OE1-OH 3.11Å; T206-Y209 HydrophobicContact CG2-CE2 3.7Å; P207-Y209 PolarHBondContact O-N 3.45Å; Y209-L379 HydrophobicContact CE1-CB 4.39Å; Y209-L379 HydrophobicContact CE1-CD2 4.38Å; Y209-R380 HydrophobicContact CD1-CG 4.25Å; Y209-R380 HydrophobicContact CE1-CG 4.17Å
210E90.4Very high94.8Very high47 Ų4752.2 Ų52.222%0.2227%0.27CS..  trans-119.9158.4170.2-69.3-166.8-159.800110.7R208 T212 N213 R380R208-E210 IonicContact CZ-OE1 3.68Å; R208-E210 IonicContact NH1-OE1 2.63Å; R208-E210 PolarHBondContact NH1-OE1 3.39Å; R208-E210 IonicContact NH2-OE1 2.71Å; R208-E210 PolarHBondContact NH2-OE1 3.1Å; R208-E210 PolarHBondContact O-N 3.42Å; E210-T212 PolarHBondContact O-N 3.31Å; E210-N213 PolarHBondContact O-N 2.87Å; E210-N213 PolarHBondContact O-OD1 2.93Å; E210-N213 VanDerWaalsContact O-OD1 3.06Å; E210-R380 PolarHBondContact O-NH2 3.16Å; E210-R380 VanDerWaalsContact O-NH2 3.1Å
211P88.8Confident95.1Very high125 Ų12549.5 Ų49.581%0.81225%0.248SC*.THydrogen-bonded Turntrans-56.5-29.1172.9-25.735.4000113.8N213P211-N213 VanDerWaalsContact C-N 3.29Å
212T88.7Confident95.4Very high69 Ų6945.2 Ų45.242%0.42323%0.229SC..THydrogen-bonded Turntrans-77.6-14.5178.656.10000113.1E210 E214 R216E210-T212 PolarHBondContact O-N 3.31Å; T212-E214 WeakPolarHBondContact CB-OE1 3.37Å; T212-E214 PolarHBondContact O-N 3.12Å; T212-E214 WeakPolarHBondContact OG1-CG 3.24Å; T212-E214 PolarHBondContact OG1-OE1 2.84Å; T212-R216 PolarHBondContact O-NH1 2.88Å
213N90.8Very high95.5Very high19 Ų1941.9 Ų41.910%0.10221%0.211CC..  trans47.145.7-171.3-68.6-22.9000111.6E210 P211 N215 R216 L379 R380E210-N213 PolarHBondContact O-N 2.87Å; E210-N213 PolarHBondContact O-OD1 2.93Å; E210-N213 VanDerWaalsContact O-OD1 3.06Å; P211-N213 VanDerWaalsContact C-N 3.29Å; N213-N215 VanDerWaalsContact C-N 3.31Å; N213-R216 WeakPolarHBondContact O-CD 3.45Å; N213-R216 VanDerWaalsContact O-CG 3.27Å; N213-R216 WeakPolarHBondContact O-CG 3.35Å; N213-R216 PolarHBondContact O-NH1 2.93Å; N213-L379 HydrophobicContact CB-CD1 4.11Å; N213-R380 PolarHBondContact OD1-NE 3.43Å; N213-R380 PolarHBondContact OD1-NH2 2.61Å
214E90.6Very high95.6Very high110 Ų11037.3 Ų37.351%0.51418%0.183SC..  trans-68.1-30.2178.6-81.6167.4-143.100112.7K99 T212 R216K99-E214 PolarHBondContact NZ-O 3.04Å; T212-E214 WeakPolarHBondContact CB-OE1 3.37Å; T212-E214 PolarHBondContact O-N 3.12Å; T212-E214 WeakPolarHBondContact OG1-CG 3.24Å; T212-E214 PolarHBondContact OG1-OE1 2.84Å; E214-R216 VanDerWaalsContact C-N 3.26Å; E214-R216 PolarHBondContact O-N 3.42Å
215N94.7Very high95.7Very high8 Ų834 Ų344%0.04317%0.165CC..SBendtrans-89.441.9-178.5-64.8-38.3000113.7D177 P207 R208 N213 D251D177-N215 HydrophobicContact CB-CB 4.23Å; D177-N215 WeakPolarHBondContact OD2-CA 3.42Å; P207-N215 HydrophobicContact CB-CB 3.86Å; P207-N215 VanDerWaalsContact CB-O 3.22Å; P207-N215 WeakPolarHBondContact CB-O 3.44Å; R208-N215 PolarHBondContact O-ND2 3.4Å; R208-N215 VanDerWaalsContact O-ND2 3.11Å; N213-N215 VanDerWaalsContact C-N 3.31Å; N215-D251 PolarHBondContact ND2-OD1 2.98Å; N215-D251 PolarHBondContact ND2-OD2 3.32Å; N215-D251 PolarHBondContact OD1-OD1 3.43Å
216R96.2Very high95.7Very high71 Ų7134 Ų3427%0.26817%0.165SC..  trans-96.9-6.1-17664.5-176.1176.1-118.5-0.5114.3D177 T212 N213 E214 R220 D378 L379D177-R216 PolarHBondContact OD2-N 2.7Å; T212-R216 PolarHBondContact O-NH1 2.88Å; N213-R216 WeakPolarHBondContact O-CD 3.45Å; N213-R216 VanDerWaalsContact O-CG 3.27Å; N213-R216 WeakPolarHBondContact O-CG 3.35Å; N213-R216 PolarHBondContact O-NH1 2.93Å; E214-R216 VanDerWaalsContact C-N 3.26Å; E214-R216 PolarHBondContact O-N 3.42Å; R216-R220 VanDerWaalsContact CD-CZ 3.43Å; R216-R220 WeakPolarHBondContact O-CD 3.38Å; R216-R220 VanDerWaalsContact O-CG 3.32Å; R216-R220 WeakPolarHBondContact O-CG 3.18Å; R216-R220 PolarHBondContact O-N 2.76Å; R216-D378 WeakPolarHBondContact CB-OD1 3.36Å; R216-L379 HydrophobicContact CB-CD1 3.7Å; R216-L379 HydrophobicContact CB-CG 3.59Å
217H97.3Very high95.7Very high4 Ų432.7 Ų32.72%0.01916%0.157CC..Hα-helixtrans-75.3-45.8-161-171.7-99.1000112.2K99 D176 D177 T219 R220 C221 S391K99-H217 HydrophobicContact CD-CB 3.75Å; D176-H217 IonicContact OD1-CG 2.58Å; D176-H217 IonicContact OD1-ND1 2.95Å; D176-H217 PolarHBondContact OD1-ND1 2.85Å; D176-H217 IonicContact OD2-CE1 2.69Å; D176-H217 PolarHBondContact OD2-CE1 2.99Å; D176-H217 IonicContact OD2-CG 2.65Å; D176-H217 IonicContact OD2-ND1 3.53Å; D176-H217 PolarHBondContact OD2-ND1 3.42Å; D177-H217 PolarHBondContact OD1-N 2.81Å; D177-H217 WeakPolarHBondContact OD2-CB 3.35Å; D177-H217 PolarHBondContact OD2-N 2.91Å; H217-T219 PolarHBondContact O-N 3.39Å; H217-R220 WeakPolarHBondContact O-CB 3.4Å; H217-R220 PolarHBondContact O-N 3.29Å; H217-C221 PolarHBondContact O-N 3.21Å; H217-C221 PolarHBondContact O-SG 3.44Å; H217-S391 PolarHBondContact CE1-OG 3.24Å; H217-S391 WeakPolarHBondContact NE2-CB 3.34Å; H217-S391 PolarHBondContact NE2-OG 2.86Å
218G98.2Very high95.8Very high0 Ų033.8 Ų33.80%016%0.164CC..Hα-helixtrans-64.2-40.7178.200000112.8D177 G178 R220 C221 A222D177-G218 PolarHBondContact OD1-N 3.47Å; G178-G218 CarbonylContact O-C 3.59Å; G178-G218 VanDerWaalsContact O-CA 3.29Å; G178-G218 WeakPolarHBondContact O-CA 3.12Å; G218-R220 VanDerWaalsContact C-N 3.32Å; G218-R220 PolarHBondContact O-N 2.99Å; G218-C221 PolarHBondContact O-N 3.34Å; G218-A222 WeakPolarHBondContact O-CB 3.49Å; G218-A222 PolarHBondContact O-N 3.06Å
219T98.7Very high95.9Very high0 Ų029.5 Ų29.50%015%0.149CC..Hα-helixtrans-59.9-39.7174-57.30000112.3G178 E180 I186 H217 G223 T377G178-T219 PolarHBondContact O-N 3.43Å; E180-T219 HydrophobicContact CB-CG2 3.96Å; E180-T219 WeakPolarHBondContact CB-OG1 3.38Å; E180-T219 PolarHBondContact N-OG1 2.71Å; I186-T219 HydrophobicContact CD1-CG2 4.07Å; H217-T219 PolarHBondContact O-N 3.39Å; T219-G223 PolarHBondContact O-N 3.18Å; T219-T377 PolarHBondContact O-OG1 3.32Å
220R98.4Very high96Very high26 Ų2626.9 Ų26.910%0.09814%0.141CC..Hα-helixtrans-65.1-46.2175.6-74165.2175.7-144.5-8.3111.6R216 H217 G218 A222 G223 E224 T376 T377 D378 T384R216-R220 VanDerWaalsContact CD-CZ 3.43Å; R216-R220 WeakPolarHBondContact O-CD 3.38Å; R216-R220 VanDerWaalsContact O-CG 3.32Å; R216-R220 WeakPolarHBondContact O-CG 3.18Å; R216-R220 PolarHBondContact O-N 2.76Å; H217-R220 WeakPolarHBondContact O-CB 3.4Å; H217-R220 PolarHBondContact O-N 3.29Å; G218-R220 VanDerWaalsContact C-N 3.32Å; G218-R220 PolarHBondContact O-N 2.99Å; R220-A222 VanDerWaalsContact C-N 3.33Å; R220-A222 PolarHBondContact O-N 3.31Å; R220-G223 PolarHBondContact O-N 3.39Å; R220-E224 PolarHBondContact O-N 2.86Å; R220-T376 HydrophobicContact CB-CG2 3.66Å; R220-T376 HydrophobicContact CG-CG2 3.94Å; R220-T376 WeakPolarHBondContact O-CG2 3.27Å; R220-T376 PolarHBondContact O-OG1 2.68Å; R220-T377 WeakPolarHBondContact CA-O 3.39Å; R220-T377 WeakPolarHBondContact CG-O 3.16Å; R220-D378 IonicContact CZ-OD1 3.61Å; R220-D378 IonicContact CZ-OD2 3.12Å; R220-D378 IonicContact NE-OD1 2.91Å; R220-D378 PolarHBondContact NE-OD1 2.91Å; R220-D378 VanDerWaalsContact NE-OD1 3.08Å; R220-D378 IonicContact NE-OD2 3.45Å; R220-D378 PolarHBondContact NE-OD2 3.29Å; R220-D378 IonicContact NH2-OD1 2.69Å; R220-D378 IonicContact NH2-OD2 3.39Å; R220-D378 PolarHBondContact NH2-OD2 3.04Å; R220-T384 HydrophobicContact CG-CG2 4.1Å; R220-T384 PolarHBondContact NH2-OG1 3.02Å
221C98.7Very high96.3Very high0 Ų026.4 Ų26.40%014%0.14CC..Hα-helixtrans-61.9-40.6177.4-63.80000111.9I174 H217 G218 G223 E224 P395I174-C221 HydrophobicContact CD1-CB 4.4Å; I174-C221 HydrophobicContact CG1-CB 4.46Å; I174-C221 HydrophobicContact CG2-CB 3.75Å; H217-C221 PolarHBondContact O-N 3.21Å; H217-C221 PolarHBondContact O-SG 3.44Å; G218-C221 PolarHBondContact O-N 3.34Å; C221-G223 PolarHBondContact O-N 3.49Å; C221-E224 PolarHBondContact O-N 3.23Å; C221-P395 HydrophobicContact CB-CB 3.97Å; C221-P395 HydrophobicContact CB-CG 3.95Å; C221-P395 VanDerWaalsContact O-CB 3.3Å; C221-P395 WeakPolarHBondContact O-CB 3.43Å
222A98.9Very high96.7Very high0 Ų024 Ų240%012%0.124CC..Hα-helixtrans-64.2-39179.300000112.8I174 L179 I186 G218 R220 E224 V225 A226 I244I174-A222 HydrophobicContact CG1-CB 4.01Å; L179-A222 HydrophobicContact CD1-CB 3.39Å; I186-A222 HydrophobicContact CD1-CB 4.15Å; G218-A222 WeakPolarHBondContact O-CB 3.49Å; G218-A222 PolarHBondContact O-N 3.06Å; R220-A222 VanDerWaalsContact C-N 3.33Å; R220-A222 PolarHBondContact O-N 3.31Å; A222-E224 PolarHBondContact O-N 3.23Å; A222-V225 PolarHBondContact O-N 2.92Å; A222-A226 PolarHBondContact O-N 3.28Å; A222-I244 HydrophobicContact CB-CD1 4.47Å; A222-I244 HydrophobicContact CB-CG1 3.92Å
223G98.8Very high97.2Very high0 Ų022 Ų220%011%0.11CC..Hα-helixtrans-61.4-41.3176.700000113.2T219 R220 C221 V225 A226 A227 I235 G237 T377T219-G223 PolarHBondContact O-N 3.18Å; R220-G223 PolarHBondContact O-N 3.39Å; C221-G223 PolarHBondContact O-N 3.49Å; G223-V225 PolarHBondContact O-N 2.99Å; G223-A226 PolarHBondContact O-N 2.97Å; G223-A227 WeakPolarHBondContact O-CB 3.45Å; G223-A227 PolarHBondContact O-N 2.84Å; G223-I235 WeakPolarHBondContact O-CD1 3.27Å; G223-G237 WeakPolarHBondContact O-CA 3.35Å; G223-T377 VanDerWaalsContact CA-OG1 3.23Å; G223-T377 WeakPolarHBondContact CA-OG1 3.44Å; G223-T377 PolarHBondContact N-OG1 2.79Å
224E98.8Very high97.5Very high2 Ų221.3 Ų21.31%0.00911%0.107CC..Hα-helixtrans-60.6-32.6177.9-64.9173.4-100.300112.2R220 C221 A222 G237 I238 I374 T376 H387 A392 P395 L396R220-E224 PolarHBondContact O-N 2.86Å; C221-E224 PolarHBondContact O-N 3.23Å; A222-E224 PolarHBondContact O-N 3.23Å; E224-G237 WeakPolarHBondContact O-CA 3.21Å; E224-I238 PolarHBondContact O-N 3.44Å; E224-I374 HydrophobicContact CG-CG2 4.09Å; E224-I374 WeakPolarHBondContact OE2-CG2 3.38Å; E224-T376 HydrophobicContact CG-CG2 4.25Å; E224-T376 PolarHBondContact N-OG1 2.87Å; E224-H387 IonicContact OE1-CD2 2.79Å; E224-H387 PolarHBondContact OE1-CD2 3.47Å; E224-H387 IonicContact OE1-NE2 2.9Å; E224-H387 PolarHBondContact OE1-NE2 2.76Å; E224-H387 IonicContact OE2-CD2 3.17Å; E224-A392 WeakPolarHBondContact OE2-CA 3.37Å; E224-P395 HydrophobicContact CB-CB 4.17Å; E224-P395 HydrophobicContact CB-CG 4.38Å; E224-P395 VanDerWaalsContact OE1-CG 3.24Å; E224-P395 WeakPolarHBondContact OE1-CG 3.44Å; E224-L396 HydrophobicContact CB-CD2 4.15Å; E224-L396 HydrophobicContact CG-CD2 4.49Å; E224-L396 WeakPolarHBondContact OE2-CG 3.01Å
225V98.9Very high97.9Very high0 Ų016.1 Ų16.10%08%0.082CC..Hα-helixtrans-78.8-55.9177.7-178.50000110.8V172 I174 A222 G223 G237 I238 A239 I244 P395 A398V172-V225 HydrophobicContact CB-CG1 4.08Å; V172-V225 HydrophobicContact CG1-CG1 4.08Å; V172-V225 HydrophobicContact CG2-CG1 3.95Å; I174-V225 HydrophobicContact CD1-CG2 4.14Å; A222-V225 PolarHBondContact O-N 2.92Å; G223-V225 PolarHBondContact O-N 2.99Å; V225-G237 CarbonylContact O-C 3.48Å; V225-I238 PolarHBondContact O-N 2.96Å; V225-A239 CarbonylContact O-C 3.59Å; V225-A239 VanDerWaalsContact O-C 3.24Å; V225-A239 VanDerWaalsContact O-CA 3.31Å; V225-A239 WeakPolarHBondContact O-CA 3.06Å; V225-A239 WeakPolarHBondContact O-CB 3.44Å; V225-A239 PolarHBondContact O-N 3.16Å; V225-I244 HydrophobicContact CB-CD1 4.15Å; V225-I244 HydrophobicContact CG1-CD1 4.07Å; V225-P395 HydrophobicContact CG2-CB 3.88Å; V225-P395 WeakPolarHBondContact CG2-O 2.92Å; V225-A398 HydrophobicContact CG2-CB 4.28Å
226A98.8Very high98Very high0 Ų015.7 Ų15.70%08%0.08CC..Hα-helixtrans-138.324.3-159.200000114.9N189 A222 G223 I244N189-A226 HydrophobicContact CB-CB 4.38Å; N189-A226 PolarHBondContact ND2-O 3.15Å; A222-A226 PolarHBondContact O-N 3.28Å; G223-A226 PolarHBondContact O-N 2.97Å; A226-I244 HydrophobicContact CB-CB 3.74Å; A226-I244 HydrophobicContact CB-CG1 4.24Å; A226-I244 HydrophobicContact CB-CG2 3.91Å
227A98.8Very high98.1Very high0 Ų012.3 Ų12.30%07%0.068CC..PPolyproline II helixtrans-58.8144.2166.800000111.3D185 G223 I235 G237 Y240 T377D185-A227 CarbonylContact O-C 3.56Å; D185-A227 VanDerWaalsContact O-CA 3.26Å; D185-A227 WeakPolarHBondContact O-CA 3.29Å; G223-A227 WeakPolarHBondContact O-CB 3.45Å; G223-A227 PolarHBondContact O-N 2.84Å; A227-I235 HydrophobicContact CB-CD1 3.67Å; A227-I235 HydrophobicContact CB-CG1 3.7Å; A227-G237 PolarHBondContact O-N 2.8Å; A227-Y240 WeakPolarHBondContact O-CA 3.49Å; A227-Y240 WeakPolarHBondContact O-CB 3.39Å; A227-T377 HydrophobicContact CB-CG2 4.42Å
228V98.5Very high98.2Very high26 Ų2612.1 Ų12.116%0.1587%0.067CC..PPolyproline II helixtrans-83.7125.2-165.9172.60000110.5D185 P188 N231D185-V228 WeakPolarHBondContact O-CG2 3.32Å; D185-V228 PolarHBondContact O-N 2.99Å; D185-V228 PolarHBondContact OD1-N 2.01Å; P188-V228 HydrophobicContact CB-CG2 3.95Å; P188-V228 HydrophobicContact CG-CG2 3.91Å; V228-N231 WeakPolarHBondContact CB-ND2 3.35Å; V228-N231 HydrophobicContact CG1-CB 4.08Å; V228-N231 PolarHBondContact O-ND2 2.89Å
229L97.6Very high98.2Very high24 Ų2412.1 Ų12.113%0.1267%0.067CC..THydrogen-bonded Turntrans-64.4139.7176.7175.966.2000112.1V136 N231 V236 Y240V136-L229 HydrophobicContact CG1-CD1 4.01Å; V136-L229 HydrophobicContact CG2-CD1 4.26Å; L229-N231 VanDerWaalsContact C-N 3.33Å; L229-N231 PolarHBondContact O-N 3.4Å; L229-V236 HydrophobicContact CB-CB 4.5Å; L229-V236 HydrophobicContact CB-CG2 3.64Å; L229-V236 HydrophobicContact CD1-CB 4.13Å; L229-V236 HydrophobicContact CD1-CG1 4.49Å; L229-V236 HydrophobicContact CD1-CG2 3.75Å; L229-V236 HydrophobicContact CG-CG2 4.25Å; L229-Y240 HydrophobicContact CB-CD1 4.21Å; L229-Y240 HydrophobicContact CB-CD2 3.68Å; L229-Y240 HydrophobicContact CB-CE2 4.04Å; L229-Y240 HydrophobicContact CB-CG 3.75Å; L229-Y240 HydrophobicContact CD2-CD1 4.47Å; L229-Y240 HydrophobicContact CD2-CD2 4.24Å; L229-Y240 HydrophobicContact CD2-CE1 3.98Å; L229-Y240 HydrophobicContact CD2-CE2 3.72Å
230N96.5Very high98.2Very high33 Ų3313.4 Ų13.418%0.1767%0.072CC..THydrogen-bonded Turntrans60.933167.3-73.6-27.6000115V136 N137 D138V136-N230 WeakPolarHBondContact CA-OD1 3.13Å; N137-N230 PolarHBondContact N-OD1 3.1Å; N137-N230 PolarHBondContact ND2-O 3.14Å; N137-N230 WeakPolarHBondContact OD1-CA 3.36Å; N137-N230 PolarHBondContact OD1-O 3.43Å; D138-N230 PolarHBondContact OD1-N 2.89Å; D138-N230 VanDerWaalsContact OD1-N 3.08Å; D138-N230 PolarHBondContact OD2-N 2.87Å
231N96.5Very high98.3Very high38 Ų3815.4 Ų15.420%0.2038%0.084CC..SBendtrans-100.17.4178.169.34.2000113.1N137 D138 D185 V228 L229 L233N137-N231 PolarHBondContact OD1-N 2.9Å; D138-N231 PolarHBondContact OD1-N 2.89Å; D138-N231 PolarHBondContact OD1-OD1 2.91Å; D185-N231 PolarHBondContact OD1-ND2 3.42Å; V228-N231 WeakPolarHBondContact CB-ND2 3.35Å; V228-N231 HydrophobicContact CG1-CB 4.08Å; V228-N231 PolarHBondContact O-ND2 2.89Å; L229-N231 VanDerWaalsContact C-N 3.33Å; L229-N231 PolarHBondContact O-N 3.4Å; N231-L233 PolarHBondContact O-N 2.79Å; N231-L233 WeakPolarHBondContact OD1-CA 3.33Å; N231-L233 VanDerWaalsContact OD1-CB 3.27Å; N231-L233 WeakPolarHBondContact OD1-CB 3.48Å; N231-L233 PolarHBondContact OD1-N 2.92Å; N231-L233 PolarHBondContact OD1-O 2.87Å
232T97.3Very high98.3Very high75 Ų7515.4 Ų15.446%0.468%0.084SC..SBendtrans63.417.6-177.169.30000115.1Y118 N137 P139Y118-T232 VanDerWaalsContact CE1-O 3.3Å; Y118-T232 WeakPolarHBondContact CE1-O 3.25Å; N137-T232 HydrophobicContact CB-CG2 4.35Å; N137-T232 WeakPolarHBondContact OD1-CA 3.21Å; N137-T232 PolarHBondContact OD1-N 3.41Å; P139-T232 VanDerWaalsContact CD-C 3.45Å; P139-T232 WeakPolarHBondContact CD-O 3.23Å; P139-T232 WeakPolarHBondContact CG-O 3.45Å
233L97.6Very high98.3Very high26 Ų2619.3 Ų19.314%0.13610%0.101CC..SBendtrans-115149178.1-57.2171.2000109.7Y118 P184 D185 N231 I235Y118-L233 HydrophobicContact CD1-CD2 3.34Å; Y118-L233 HydrophobicContact CD2-CD2 4.44Å; Y118-L233 HydrophobicContact CE1-CD2 3.98Å; Y118-L233 HydrophobicContact CG-CD2 3.6Å; P184-L233 HydrophobicContact CB-CD1 3.58Å; D185-L233 HydrophobicContact CB-CB 4.28Å; N231-L233 PolarHBondContact O-N 2.79Å; N231-L233 WeakPolarHBondContact OD1-CA 3.33Å; N231-L233 VanDerWaalsContact OD1-CB 3.27Å; N231-L233 WeakPolarHBondContact OD1-CB 3.48Å; N231-L233 PolarHBondContact OD1-N 2.92Å; N231-L233 PolarHBondContact OD1-O 2.87Å; L233-I235 PolarHBondContact O-N 3.22Å
234C97.6Very high98.3Very high5 Ų519.3 Ų19.33%0.03410%0.101CC..SBendtrans29.6-102.7167.8-47.80000114.5E140 D185 C383E140-C234 WeakPolarHBondContact CA-O 3.49Å; E140-C234 WeakPolarHBondContact CB-O 3.4Å; E140-C234 WeakPolarHBondContact CG-O 3.48Å; E140-C234 PolarHBondContact N-O 3.35Å; D185-C234 WeakPolarHBondContact OD2-CB 3.43Å; C234-C383 HydrophobicContact CB-CB 3.75Å; C234-C383 VanDerWaalsContact SG-CB 3.58Å
235I98.3Very high98.3Very high0 Ų019.2 Ų19.20%010%0.101CC..  trans-133.5-179.5-165.358.6138.2000111.8E140 M144 D185 G223 A227 L233 V375 T377E140-I235 HydrophobicContact CB-CG2 3.69Å; E140-I235 HydrophobicContact CG-CG2 4.37Å; M144-I235 HydrophobicContact CE-CB 4Å; M144-I235 HydrophobicContact CE-CD1 4.42Å; M144-I235 HydrophobicContact CE-CG2 4.41Å; M144-I235 HydrophobicContact CG-CG2 4.34Å; M144-I235 HydrophobicContact SD-CB 3.72Å; M144-I235 HydrophobicContact SD-CG2 3.86Å; D185-I235 PolarHBondContact OD2-N 3.46Å; G223-I235 WeakPolarHBondContact O-CD1 3.27Å; A227-I235 HydrophobicContact CB-CD1 3.67Å; A227-I235 HydrophobicContact CB-CG1 3.7Å; L233-I235 PolarHBondContact O-N 3.22Å; I235-V375 HydrophobicContact CG2-CB 4.3Å; I235-V375 HydrophobicContact CG2-CG1 3.82Å; I235-T377 HydrophobicContact CG1-CG2 4.35Å
236V98.3Very high98.3Very high0 Ų019.2 Ų19.20%010%0.101CC..  trans-117.8134.8166.755.60000110.2W141 M144 W161 L229 Y240W141-V236 HydrophobicContact CE3-CG1 3.62Å; W141-V236 HydrophobicContact CZ3-CG1 3.72Å; M144-V236 HydrophobicContact CE-CG1 4.15Å; M144-V236 WeakPolarHBondContact CE-O 3.3Å; M144-V236 HydrophobicContact SD-CG1 4.1Å; W161-V236 HydrophobicContact CH2-CG1 3.98Å; W161-V236 HydrophobicContact CH2-CG2 4.22Å; W161-V236 HydrophobicContact CZ2-CG2 4.42Å; L229-V236 HydrophobicContact CB-CB 4.5Å; L229-V236 HydrophobicContact CB-CG2 3.64Å; L229-V236 HydrophobicContact CD1-CB 4.13Å; L229-V236 HydrophobicContact CD1-CG1 4.49Å; L229-V236 HydrophobicContact CD1-CG2 3.75Å; L229-V236 HydrophobicContact CG-CG2 4.25Å; V236-Y240 HydrophobicContact CG2-CD1 3.79Å; V236-Y240 HydrophobicContact CG2-CG 4.02Å
237G98.6Very high98.3Very high0 Ų019.3 Ų19.30%010%0.101CC..  trans-73.7154174.700000111.8G223 E224 V225 A227 A239 Y240G223-G237 WeakPolarHBondContact O-CA 3.35Å; E224-G237 WeakPolarHBondContact O-CA 3.21Å; V225-G237 CarbonylContact O-C 3.48Å; A227-G237 PolarHBondContact O-N 2.8Å; G237-A239 PolarHBondContact O-N 3.41Å; G237-Y240 PolarHBondContact O-N 2.89Å
238I98.8Very high98.2Very high0 Ų020.7 Ų20.70%011%0.107CC..THydrogen-bonded Turntrans-56.7-41.2175.5-70-173.9000111.1L147 V157 W161 E224 V225 L396 G399 I400 L403L147-I238 HydrophobicContact CD1-CG1 4.11Å; L147-I238 HydrophobicContact CD2-CD1 3.81Å; L147-I238 HydrophobicContact CD2-CG1 3.72Å; V157-I238 HydrophobicContact CG1-CD1 4.17Å; V157-I238 HydrophobicContact CG1-CG1 4.15Å; V157-I238 HydrophobicContact CG1-CG2 3.87Å; W161-I238 PolarHBondContact NE1-O 3.03Å; E224-I238 PolarHBondContact O-N 3.44Å; V225-I238 PolarHBondContact O-N 2.96Å; I238-L396 HydrophobicContact CD1-CB 4.01Å; I238-L396 HydrophobicContact CD1-CD2 3.57Å; I238-L396 HydrophobicContact CD1-CG 4.4Å; I238-L396 WeakPolarHBondContact CD1-O 3.41Å; I238-L396 HydrophobicContact CG1-CD2 4.19Å; I238-G399 VanDerWaalsContact CG2-C 3.46Å; I238-I400 HydrophobicContact CD1-CD1 4.4Å; I238-I400 HydrophobicContact CD1-CG1 3.93Å; I238-I400 HydrophobicContact CG2-CG1 4.04Å; I238-L403 HydrophobicContact CG2-CD1 3.56Å; I238-L403 HydrophobicContact CG2-CG 4.03Å; I238-L403 WeakPolarHBondContact O-CD2 3.4Å
239A98.8Very high98.1Very high0 Ų019.5 Ų19.50%010%0.099CC..THydrogen-bonded Turntrans-113.259.8178.700000109.8T166 V225 G237 N241 A242 A402 L403T166-A239 CarbonylContact O-C 3.24Å; T166-A239 VanDerWaalsContact O-CA 3.25Å; T166-A239 WeakPolarHBondContact O-CA 3.44Å; V225-A239 CarbonylContact O-C 3.59Å; V225-A239 VanDerWaalsContact O-C 3.24Å; V225-A239 VanDerWaalsContact O-CA 3.31Å; V225-A239 WeakPolarHBondContact O-CA 3.06Å; V225-A239 WeakPolarHBondContact O-CB 3.44Å; V225-A239 PolarHBondContact O-N 3.16Å; G237-A239 PolarHBondContact O-N 3.41Å; A239-N241 PolarHBondContact O-N 2.74Å; A239-A242 HydrophobicContact CB-CB 3.86Å; A239-A242 VanDerWaalsContact O-CB 3.24Å; A239-A242 WeakPolarHBondContact O-CB 3.42Å; A239-A242 PolarHBondContact O-N 2.62Å; A239-A402 HydrophobicContact CB-CB 3.75Å; A239-L403 HydrophobicContact CB-CD2 4.17Å
240Y98.7Very high98Very high26 Ų2619.6 Ų19.610%0.10210%0.1CC..THydrogen-bonded Turntrans-61.3-4-172.660.1-102.2000116.8W161 T166 N189 A227 L229 V236 G237W161-Y240 AromaticContact CD1-CE1 3.76Å; W161-Y240 AromaticContact CD2-CE1 3.81Å; W161-Y240 HydrophobicContact CD2-CE1 3.81Å; W161-Y240 AromaticContact CE2-CD1 3.88Å; W161-Y240 AromaticContact CE2-CE1 3.59Å; W161-Y240 AromaticContact CG-CE1 3.91Å; W161-Y240 HydrophobicContact CG-CE1 3.91Å; W161-Y240 AromaticContact CZ2-CD1 3.98Å; W161-Y240 HydrophobicContact CZ2-CD1 3.98Å; W161-Y240 HydrophobicContact CZ2-CE1 4.1Å; W161-Y240 AromaticContact NE1-CD1 3.88Å; W161-Y240 AromaticContact NE1-CE1 3.56Å; T166-Y240 HydrophobicContact CG2-CE1 3.98Å; T166-Y240 HydrophobicContact CG2-CE2 3.71Å; T166-Y240 WeakPolarHBondContact CG2-OH 3.4Å; T166-Y240 PolarHBondContact O-N 3.25Å; N189-Y240 PolarHBondContact ND2-O 3.23Å; A227-Y240 WeakPolarHBondContact O-CA 3.49Å; A227-Y240 WeakPolarHBondContact O-CB 3.39Å; L229-Y240 HydrophobicContact CB-CD1 4.21Å; L229-Y240 HydrophobicContact CB-CD2 3.68Å; L229-Y240 HydrophobicContact CB-CE2 4.04Å; L229-Y240 HydrophobicContact CB-CG 3.75Å; L229-Y240 HydrophobicContact CD2-CD1 4.47Å; L229-Y240 HydrophobicContact CD2-CD2 4.24Å; L229-Y240 HydrophobicContact CD2-CE1 3.98Å; L229-Y240 HydrophobicContact CD2-CE2 3.72Å; V236-Y240 HydrophobicContact CG2-CD1 3.79Å; V236-Y240 HydrophobicContact CG2-CG 4.02Å; G237-Y240 PolarHBondContact O-N 2.89Å
241N98.7Very high97.8Very high68 Ų6819.4 Ų19.436%0.36410%0.099SC..THydrogen-bonded Turntrans-118.59.2170.3-74.2-36.8000113T166 R168 A239T166-N241 PolarHBondContact O-N 2.76Å; T166-N241 WeakPolarHBondContact OG1-CB 3.3Å; T166-N241 PolarHBondContact OG1-ND2 3.23Å; R168-N241 HydrophobicContact CG-CB 3.61Å; A239-N241 PolarHBondContact O-N 2.74Å
242A98.9Very high97.5Very high0 Ų019.3 Ų19.30%011%0.107CC..SBendtrans-70.4154.617000000110.8G167 N189 A239G167-A242 WeakPolarHBondContact O-CA 3.47Å; G167-A242 WeakPolarHBondContact O-CB 3.24Å; G167-A242 PolarHBondContact O-N 3.34Å; N189-A242 WeakPolarHBondContact CB-O 3.1Å; A239-A242 HydrophobicContact CB-CB 3.86Å; A239-A242 VanDerWaalsContact O-CB 3.24Å; A239-A242 WeakPolarHBondContact O-CB 3.42Å; A239-A242 PolarHBondContact O-N 2.62Å
243K98.9Very high97.2Very high82 Ų8218.8 Ų18.836%0.35710%0.102SC..EExtended strand (participates in β ladder)trans-82.9136.7167.6-71.4-51.2-174.3-176.80109.4V170 V171 V172 P188 N189 D191V170-K243 PolarHBondContact O-N 2.87Å; V171-K243 HydrophobicContact CB-CB 4.43Å; V171-K243 HydrophobicContact CG1-CB 4.41Å; V171-K243 HydrophobicContact CG2-CB 4.04Å; V172-K243 PolarHBondContact N-O 2.99Å; P188-K243 PolarHBondContact O-NZ 3.44Å; N189-K243 WeakPolarHBondContact O-CA 2.97Å; N189-K243 WeakPolarHBondContact O-CD 3.35Å; D191-K243 HydrophobicContact CB-CB 3.94Å
244I98.9Very high97Very high0 Ų017.9 Ų17.90%010%0.097CC..EExtended strand (participates in β ladder)trans-129.5126.9-173.8-16865.4000110.9V172 I174 I186 N189 Y190 D191 A222 V225 A226V172-I244 HydrophobicContact CB-CD1 3.89Å; V172-I244 HydrophobicContact CG1-CD1 4.09Å; V172-I244 CarbonylContact O-C 3.49Å; V172-I244 WeakPolarHBondContact O-CA 3.35Å; I174-I244 HydrophobicContact CD1-CD1 4Å; I174-I244 HydrophobicContact CG1-CD1 3.98Å; I186-I244 HydrophobicContact CG2-CG2 3.81Å; N189-I244 HydrophobicContact CB-CG2 4.08Å; N189-I244 PolarHBondContact O-N 3.44Å; Y190-I244 CarbonylContact C-O 3.58Å; Y190-I244 WeakPolarHBondContact CA-O 3.28Å; D191-I244 PolarHBondContact N-O 2.93Å; A222-I244 HydrophobicContact CB-CD1 4.47Å; A222-I244 HydrophobicContact CB-CG1 3.92Å; V225-I244 HydrophobicContact CB-CD1 4.15Å; V225-I244 HydrophobicContact CG1-CD1 4.07Å; A226-I244 HydrophobicContact CB-CB 3.74Å; A226-I244 HydrophobicContact CB-CG1 4.24Å; A226-I244 HydrophobicContact CB-CG2 3.91Å
245G98.8Very high96.9Very high0 Ų017.9 Ų17.90%010%0.097CC..EExtended strand (participates in β ladder)trans-120.5173.9171.700000112.8V172 T173 I174 A194 S195V172-G245 PolarHBondContact O-N 3.29Å; T173-G245 WeakPolarHBondContact CA-O 3.32Å; I174-G245 PolarHBondContact N-O 3.12Å; A194-G245 WeakPolarHBondContact O-CA 3.41Å; S195-G245 WeakPolarHBondContact OG-CA 3.26Å
246G98.7Very high96.8Very high1 Ų118 Ų181%0.0110%0.098CC..EExtended strand (participates in β ladder)trans-135.9132.6174.800000111.3I174 S195 Y196 P205I174-G246 WeakPolarHBondContact O-CA 3.41Å; S195-G246 VanDerWaalsContact CA-O 3.24Å; S195-G246 WeakPolarHBondContact CA-O 3.34Å; S195-G246 PolarHBondContact OG-N 3.16Å; Y196-G246 PolarHBondContact N-O 3.4Å; P205-G246 WeakPolarHBondContact CB-O 3.37Å
247I98.6Very high96.7Very high1 Ų119 Ų191%0.00510%0.101CC..EExtended strand (participates in β ladder)trans-102.9109167.8-52.1-58000108.3T173 I174 L175 D176 Y196 L198 M249 H265T173-I247 HydrophobicContact CG2-CG1 4.38Å; I174-I247 PolarHBondContact O-N 3.5Å; L175-I247 HydrophobicContact CD2-CB 3.55Å; L175-I247 HydrophobicContact CD2-CG1 3.4Å; L175-I247 HydrophobicContact CD2-CG2 4.33Å; D176-I247 PolarHBondContact N-O 2.88Å; Y196-I247 CarbonylContact O-C 3.6Å; Y196-I247 VanDerWaalsContact O-CA 3.3Å; Y196-I247 WeakPolarHBondContact O-CA 3.46Å; L198-I247 HydrophobicContact CD1-CG2 3.61Å; L198-I247 HydrophobicContact CG-CG2 4.06Å; I247-M249 PolarHBondContact O-N 3.08Å; I247-H265 HydrophobicContact CD1-CB 4.19Å; I247-H265 VanDerWaalsContact CD1-CD2 3.46Å; I247-H265 WeakPolarHBondContact CD1-CD2 3.22Å
248R98Very high96.6Very high30 Ų3019.3 Ų19.311%0.11310%0.103CC..EExtended strand (participates in β ladder)trans-80.8104.4178-179.1162.2170.1-131.3-16.8109.5D177 Y196 D197 L198 T206 D251D177-R248 WeakPolarHBondContact O-CD 3.42Å; D177-R248 WeakPolarHBondContact O-CG 3.26Å; D177-R248 PolarHBondContact O-NE 2.97Å; Y196-R248 PolarHBondContact O-N 3.43Å; D197-R248 HydrophobicContact CB-CB 4.22Å; D197-R248 WeakPolarHBondContact OD2-CD 3.3Å; D197-R248 IonicContact OD2-CZ 3.84Å; D197-R248 IonicContact OD2-NE 2.68Å; D197-R248 IonicContact OD2-NH1 3.2Å; D197-R248 PolarHBondContact OD2-NH1 2.8Å; L198-R248 PolarHBondContact N-O 3.09Å; T206-R248 WeakPolarHBondContact O-CD 3.44Å; T206-R248 PolarHBondContact O-NH1 3.13Å; R248-D251 IonicContact CZ-OD2 2.92Å; R248-D251 IonicContact NE-OD2 2.93Å; R248-D251 IonicContact NH2-OD2 3.91Å; R248-D251 PolarHBondContact NH2-OD2 2.68Å
249M97Very high96.6Very high0 Ų019.3 Ų19.30%010%0.103CC..  trans-133.4-20.1-177.862.3170.3-77.100114.4L175 D176 L198 I247 V254 I258 E259 S262 W277L175-M249 HydrophobicContact CB-SD 4.14Å; D176-M249 PolarHBondContact O-N 3.5Å; L198-M249 HydrophobicContact CD1-CB 4.27Å; I247-M249 PolarHBondContact O-N 3.08Å; M249-V254 HydrophobicContact CE-CG1 4.08Å; M249-V254 WeakPolarHBondContact O-CG2 2.79Å; M249-I258 HydrophobicContact CB-CG2 3.68Å; M249-I258 HydrophobicContact CE-CG2 4.21Å; M249-E259 HydrophobicContact CE-CG 3.98Å; M249-S262 VanDerWaalsContact SD-CB 3.56Å; M249-S262 PolarHBondContact SD-OG 2.81Å; M249-W277 HydrophobicContact CE-CH2 3.94Å; M249-W277 HydrophobicContact CE-CZ2 3.47Å; M249-W277 VanDerWaalsContact CE-CZ2 3.47Å; M249-W277 HydrophobicContact SD-CZ2 3.95Å
250L95.5Very high96.5Very high27 Ų2719.3 Ų19.314%0.14110%0.103CC..SBendtrans-93.4-11.8-173.6-59.4-177.1000115.1R97 K99 D176 D177 G252 V254 W277R97-L250 HydrophobicContact CB-CD2 4.24Å; K99-L250 HydrophobicContact CD-CD1 4.17Å; K99-L250 HydrophobicContact CG-CD1 3.66Å; D176-L250 PolarHBondContact O-N 3.46Å; D177-L250 HydrophobicContact CB-CB 4.37Å; L250-G252 PolarHBondContact O-N 3.18Å; L250-V254 HydrophobicContact CD2-CG2 4.11Å; L250-W277 HydrophobicContact CD1-CB 3.83Å; L250-W277 HydrophobicContact CD1-CG 3.8Å; L250-W277 HydrophobicContact CD2-CB 4.42Å; L250-W277 HydrophobicContact CD2-CD2 4.18Å; L250-W277 HydrophobicContact CD2-CG 3.99Å; L250-W277 HydrophobicContact CG-CG 4.46Å
251D91.3Very high96.5Very high28 Ų2818.7 Ų18.715%0.1510%0.103CC..SBendtrans-84.826.6176.3-176.342.5000112.9N199 R208 N215 R248N199-D251 PolarHBondContact ND2-N 2.83Å; R208-D251 WeakPolarHBondContact CB-OD2 3.01Å; R208-D251 IonicContact CZ-OD1 3.47Å; R208-D251 IonicContact CZ-OD2 2.77Å; R208-D251 IonicContact NE-OD1 3.78Å; R208-D251 PolarHBondContact NE-OD1 3.04Å; R208-D251 IonicContact NE-OD2 3.91Å; R208-D251 PolarHBondContact NE-OD2 3.22Å; R208-D251 IonicContact NH2-OD1 3.45Å; R208-D251 PolarHBondContact NH2-OD1 2.86Å; R208-D251 IonicContact NH2-OD2 2.71Å; N215-D251 PolarHBondContact ND2-OD1 2.98Å; N215-D251 PolarHBondContact ND2-OD2 3.32Å; N215-D251 PolarHBondContact OD1-OD1 3.43Å; R248-D251 IonicContact CZ-OD2 2.92Å; R248-D251 IonicContact NE-OD2 2.93Å; R248-D251 IonicContact NH2-OD2 3.91Å; R248-D251 PolarHBondContact NH2-OD2 2.68Å
252G90.4Very high96.4Very high37 Ų3715.4 Ų15.438%0.3819%0.086SC..SBendtrans-158.6-170.4-17300000113.1N199 L250 V254N199-G252 PolarHBondContact ND2-N 2.89Å; L250-G252 PolarHBondContact O-N 3.18Å; G252-V254 PolarHBondContact O-N 2.73Å
253D91.1Very high96.4Very high64 Ų6415.4 Ų15.434%0.3429%0.086SC..  trans-69.9116.1172.8-79-29.2000109.6R68 I94 I258R68-D253 IonicContact CZ-OD1 3.52Å; R68-D253 VanDerWaalsContact CZ-OD1 3.25Å; R68-D253 IonicContact CZ-OD2 2.92Å; R68-D253 IonicContact NE-OD2 3.96Å; R68-D253 IonicContact NH1-OD1 3.56Å; R68-D253 IonicContact NH2-OD1 2.71Å; R68-D253 PolarHBondContact NH2-OD1 3.25Å; R68-D253 IonicContact NH2-OD2 2.89Å; R68-D253 PolarHBondContact NH2-OD2 2.69Å; I94-D253 HydrophobicContact CD1-CB 4.4Å; I94-D253 HydrophobicContact CG1-CB 4.34Å; I94-D253 HydrophobicContact CG2-CB 4.04Å; D253-I258 WeakPolarHBondContact O-CD1 3.38Å
254V93.5Very high96.3Very high6 Ų612.8 Ų12.84%0.0368%0.075CC..BIsolated β-bridgetrans-91.7136.5175.8-172.70000109.8I94 H95 R97 M249 L250 G252 E259I94-V254 CarbonylContact C-O 3.58Å; I94-V254 WeakPolarHBondContact CA-O 3.32Å; H95-V254 PolarHBondContact N-O 3.3Å; R97-V254 HydrophobicContact CB-CG2 4.48Å; R97-V254 HydrophobicContact CG-CB 4.08Å; R97-V254 HydrophobicContact CG-CG1 3.77Å; R97-V254 HydrophobicContact CG-CG2 4.37Å; M249-V254 HydrophobicContact CE-CG1 4.08Å; M249-V254 WeakPolarHBondContact O-CG2 2.79Å; L250-V254 HydrophobicContact CD2-CG2 4.11Å; G252-V254 PolarHBondContact O-N 2.73Å; V254-E259 HydrophobicContact CG1-CG 3.86Å
255N94.8Very high96.3Very high5 Ų514.2 Ų14.23%0.0278%0.082CC..  trans-147.1172.5175.555.339.2000109.5Q92 V93 W257 I258 E259Q92-N255 HydrophobicContact CB-CB 4.44Å; V93-N255 WeakPolarHBondContact O-CA 3.48Å; V93-N255 WeakPolarHBondContact O-CB 3.19Å; N255-W257 VanDerWaalsContact C-N 3.28Å; N255-W257 VanDerWaalsContact ND2-CD1 3.35Å; N255-W257 PolarHBondContact ND2-NE1 3.24Å; N255-W257 PolarHBondContact O-N 3.02Å; N255-W257 VanDerWaalsContact OD1-CG 3.26Å; N255-W257 PolarHBondContact OD1-N 2.86Å; N255-W257 PolarHBondContact OD1-NE1 2.68Å; N255-W257 VanDerWaalsContact OD1-NE1 3.1Å; N255-I258 PolarHBondContact O-N 3.15Å; N255-I258 VanDerWaalsContact O-N 3.11Å; N255-I258 VanDerWaalsContact OD1-CG1 3.31Å; N255-I258 WeakPolarHBondContact OD1-CG1 3.44Å; N255-I258 PolarHBondContact OD1-N 3.47Å; N255-E259 PolarHBondContact O-N 3.2Å; N255-E259 VanDerWaalsContact O-N 3.14Å
256D96.4Very high96.2Very high4 Ų417.8 Ų17.82%0.02110%0.101CC..Hα-helixtrans-56.9-36.4-177.1-172.134.8000113.3A260 G290 K291 L292 A293D256-A260 VanDerWaalsContact O-CB 3.27Å; D256-A260 WeakPolarHBondContact O-CB 3.29Å; D256-A260 PolarHBondContact O-N 3.47Å; D256-G290 VanDerWaalsContact CG-CA 3.47Å; D256-G290 WeakPolarHBondContact OD1-CA 3.39Å; D256-G290 PolarHBondContact OD1-N 2.82Å; D256-K291 PolarHBondContact OD2-N 2.73Å; D256-L292 PolarHBondContact OD1-N 2.96Å; D256-L292 WeakPolarHBondContact OD2-CB 3.18Å; D256-L292 WeakPolarHBondContact OD2-CG 3.48Å; D256-L292 PolarHBondContact OD2-N 3.27Å; D256-A293 WeakPolarHBondContact OD1-CB 3.42Å; D256-A293 PolarHBondContact OD1-N 3Å
257W95.9Very high96.2Very high19 Ų1920 Ų207%0.07211%0.109CC..Hα-helixtrans-69.4-36.1177.483.4-100000113.5I53 L59 L198 N255 A260 A261 L292I53-W257 HydrophobicContact CD1-CB 3.73Å; I53-W257 HydrophobicContact CD1-CG 4.5Å; I53-W257 HydrophobicContact CG1-CB 4.14Å; I53-W257 HydrophobicContact CG1-CE3 4.46Å; I53-W257 HydrophobicContact CG2-CB 4.2Å; L59-W257 HydrophobicContact CD1-CB 4.35Å; L59-W257 VanDerWaalsContact CD1-CD1 3.44Å; L59-W257 HydrophobicContact CD1-CD2 4.07Å; L59-W257 HydrophobicContact CD1-CG 3.71Å; L59-W257 HydrophobicContact CD2-CD2 3.7Å; L59-W257 HydrophobicContact CD2-CE3 4.12Å; L59-W257 HydrophobicContact CD2-CG 4.26Å; L59-W257 HydrophobicContact CD2-CH2 4.1Å; L59-W257 HydrophobicContact CD2-CZ2 3.62Å; L59-W257 HydrophobicContact CD2-CZ3 4.31Å; L59-W257 HydrophobicContact CG-CD2 4.44Å; L198-W257 HydrophobicContact CD2-CZ3 4.26Å; N255-W257 VanDerWaalsContact C-N 3.28Å; N255-W257 VanDerWaalsContact ND2-CD1 3.35Å; N255-W257 PolarHBondContact ND2-NE1 3.24Å; N255-W257 PolarHBondContact O-N 3.02Å; N255-W257 VanDerWaalsContact OD1-CG 3.26Å; N255-W257 PolarHBondContact OD1-N 2.86Å; N255-W257 PolarHBondContact OD1-NE1 2.68Å; N255-W257 VanDerWaalsContact OD1-NE1 3.1Å; W257-A260 PolarHBondContact O-N 2.8Å; W257-A261 HydrophobicContact CE3-CB 4.23Å; W257-A261 HydrophobicContact CZ3-CB 4.37Å; W257-A261 VanDerWaalsContact O-CB 3.24Å; W257-A261 WeakPolarHBondContact O-CB 3.5Å; W257-A261 PolarHBondContact O-N 2.88Å; W257-L292 HydrophobicContact CB-CD1 3.98Å
258I97Very high96.1Very high7 Ų724.1 Ų24.14%0.03613%0.128CC..Hα-helixtrans-66-45.7177.1-74167.8000109.8L198 M249 D253 N255 A261 S262L198-I258 HydrophobicContact CB-CG2 4.34Å; L198-I258 HydrophobicContact CD1-CG2 4.03Å; L198-I258 WeakPolarHBondContact CD1-O 3.45Å; M249-I258 HydrophobicContact CB-CG2 3.68Å; M249-I258 HydrophobicContact CE-CG2 4.21Å; D253-I258 WeakPolarHBondContact O-CD1 3.38Å; N255-I258 PolarHBondContact O-N 3.15Å; N255-I258 VanDerWaalsContact O-N 3.11Å; N255-I258 VanDerWaalsContact OD1-CG1 3.31Å; N255-I258 WeakPolarHBondContact OD1-CG1 3.44Å; N255-I258 PolarHBondContact OD1-N 3.47Å; I258-A261 PolarHBondContact O-N 3.22Å; I258-S262 WeakPolarHBondContact O-CB 3.08Å; I258-S262 PolarHBondContact O-N 3.36Å; I258-S262 PolarHBondContact O-OG 3.16Å
259E97.9Very high96.1Very high0 Ų025.5 Ų25.50%014%0.136CC..Hα-helixtrans-61.5-44.1175.3-64.5178-170.700111.5R97 M249 V254 N255 A261 S262 L263 W277 A293 Y331R97-E259 IonicContact CZ-OE1 3.52Å; R97-E259 VanDerWaalsContact CZ-OE1 3.26Å; R97-E259 IonicContact NE-OE1 2.71Å; R97-E259 PolarHBondContact NE-OE1 2.99Å; R97-E259 IonicContact NH2-OE1 3.96Å; R97-E259 PolarHBondContact NH2-OE1 3.04Å; R97-E259 IonicContact NH2-OE2 3.35Å; M249-E259 HydrophobicContact CE-CG 3.98Å; V254-E259 HydrophobicContact CG1-CG 3.86Å; N255-E259 PolarHBondContact O-N 3.2Å; N255-E259 VanDerWaalsContact O-N 3.14Å; E259-A261 PolarHBondContact O-N 2.77Å; E259-S262 PolarHBondContact O-N 3.05Å; E259-S262 PolarHBondContact O-OG 3.41Å; E259-L263 WeakPolarHBondContact O-CB 3.3Å; E259-L263 WeakPolarHBondContact O-CD1 3.32Å; E259-L263 WeakPolarHBondContact O-CG 3.18Å; E259-L263 PolarHBondContact O-N 2.81Å; E259-W277 HydrophobicContact CB-CH2 4.45Å; E259-W277 HydrophobicContact CG-CH2 3.81Å; E259-W277 HydrophobicContact CG-CZ3 4.38Å; E259-A293 HydrophobicContact CB-CB 3.98Å; E259-Y331 PolarHBondContact OE1-OH 2.92Å; E259-Y331 VanDerWaalsContact OE1-OH 3.05Å; E259-Y331 PolarHBondContact OE2-OH 3.47Å
260A98.1Very high96.2Very high0 Ų025.5 Ų25.50%014%0.136CC..Hα-helixtrans-64.4-41.8177.600000112.6I53 D256 W257 N264 L292 A296I53-A260 HydrophobicContact CG2-CB 4.15Å; D256-A260 VanDerWaalsContact O-CB 3.27Å; D256-A260 WeakPolarHBondContact O-CB 3.29Å; D256-A260 PolarHBondContact O-N 3.47Å; W257-A260 PolarHBondContact O-N 2.8Å; A260-N264 WeakPolarHBondContact O-CB 3.43Å; A260-N264 PolarHBondContact O-N 3.21Å; A260-L292 VanDerWaalsContact CB-C 3.47Å; A260-L292 HydrophobicContact CB-CB 3.43Å; A260-L292 VanDerWaalsContact CB-CB 3.43Å; A260-A296 HydrophobicContact CB-CB 4.17Å
261A97.7Very high96.4Very high13 Ų1325.3 Ų25.311%0.10714%0.135CC..Hα-helixtrans-65.6-39.7177.800000111.5I53 L198 W257 I258 E259 N264 H265I53-A261 HydrophobicContact CG2-CB 4.34Å; L198-A261 HydrophobicContact CD1-CB 4.24Å; L198-A261 HydrophobicContact CD2-CB 3.91Å; W257-A261 HydrophobicContact CE3-CB 4.23Å; W257-A261 HydrophobicContact CZ3-CB 4.37Å; W257-A261 VanDerWaalsContact O-CB 3.24Å; W257-A261 WeakPolarHBondContact O-CB 3.5Å; W257-A261 PolarHBondContact O-N 2.88Å; I258-A261 PolarHBondContact O-N 3.22Å; E259-A261 PolarHBondContact O-N 2.77Å; A261-N264 PolarHBondContact O-N 3.19Å; A261-H265 WeakPolarHBondContact O-CB 3.48Å; A261-H265 PolarHBondContact O-N 3.47Å
262S98.1Very high96.8Very high0 Ų024 Ų240%013%0.128CC..Hα-helixtrans-67.3-45.2178.671.10000112M249 I258 E259 N264 H265M249-S262 VanDerWaalsContact SD-CB 3.56Å; M249-S262 PolarHBondContact SD-OG 2.81Å; I258-S262 WeakPolarHBondContact O-CB 3.08Å; I258-S262 PolarHBondContact O-N 3.36Å; I258-S262 PolarHBondContact O-OG 3.16Å; E259-S262 PolarHBondContact O-N 3.05Å; E259-S262 PolarHBondContact O-OG 3.41Å; S262-N264 VanDerWaalsContact C-N 3.28Å; S262-N264 PolarHBondContact O-N 2.95Å; S262-H265 PolarHBondContact O-N 2.8Å
263L98.3Very high97.2Very high0 Ų022.2 Ų22.20%011%0.11CC..Hα-helixtrans-66.9-26.4177.4-67.6168.3000113.4L175 E259 A293 A296 F297 F312 W314L175-L263 HydrophobicContact CD1-CD2 3.83Å; L175-L263 HydrophobicContact CD1-CG 4.46Å; E259-L263 WeakPolarHBondContact O-CB 3.3Å; E259-L263 WeakPolarHBondContact O-CD1 3.32Å; E259-L263 WeakPolarHBondContact O-CG 3.18Å; E259-L263 PolarHBondContact O-N 2.81Å; L263-A293 HydrophobicContact CD1-CB 4.16Å; L263-A296 HydrophobicContact CB-CB 3.8Å; L263-A296 HydrophobicContact CD1-CB 4.36Å; L263-F297 HydrophobicContact CD1-CD1 4.44Å; L263-F297 HydrophobicContact CD1-CD2 4.01Å; L263-F297 HydrophobicContact CD1-CE1 4.14Å; L263-F297 HydrophobicContact CD1-CE2 3.67Å; L263-F297 HydrophobicContact CD1-CG 4.38Å; L263-F297 HydrophobicContact CD1-CZ 3.75Å; L263-F297 HydrophobicContact CD2-CD1 4.34Å; L263-F297 HydrophobicContact CD2-CE1 3.7Å; L263-F297 HydrophobicContact CD2-CZ 3.88Å; L263-F297 HydrophobicContact CG-CZ 4.5Å; L263-F312 HydrophobicContact CB-CE1 4.35Å; L263-F312 HydrophobicContact CD2-CD1 3.82Å; L263-F312 HydrophobicContact CD2-CE1 3.69Å; L263-W314 HydrophobicContact CD2-CH2 4.06Å; L263-W314 HydrophobicContact CD2-CZ3 3.81Å
264N97.5Very high97.5Very high26 Ų2619.2 Ų19.214%0.1399%0.094CC..Hα-helixtrans-99.6-6.9-179.4-17869000113.4M54 A260 A261 S262 N266 R267 A296M54-N264 HydrophobicContact CG-CB 4.37Å; M54-N264 WeakPolarHBondContact CG-ND2 3.27Å; M54-N264 HydrophobicContact SD-CB 3.97Å; A260-N264 WeakPolarHBondContact O-CB 3.43Å; A260-N264 PolarHBondContact O-N 3.21Å; A261-N264 PolarHBondContact O-N 3.19Å; S262-N264 VanDerWaalsContact C-N 3.28Å; S262-N264 PolarHBondContact O-N 2.95Å; N264-N266 PolarHBondContact O-N 3.47Å; N264-N266 VanDerWaalsContact O-N 3.16Å; N264-R267 WeakPolarHBondContact OD1-CD 3.38Å; N264-R267 PolarHBondContact OD1-NE 3.1Å; N264-A296 HydrophobicContact CB-CB 4.35Å
265H97.8Very high97.8Very high31 Ų3118.9 Ų18.914%0.1449%0.092CC..THydrogen-bonded Turntrans-59.2119.8-176.4-177.476.8000110.6Y196 I247 A261 S262 R267 I270 Y273Y196-H265 AromaticContact CD2-CE1 3.98Å; Y196-H265 AromaticContact CG-CE1 4Å; I247-H265 HydrophobicContact CD1-CB 4.19Å; I247-H265 VanDerWaalsContact CD1-CD2 3.46Å; I247-H265 WeakPolarHBondContact CD1-CD2 3.22Å; A261-H265 WeakPolarHBondContact O-CB 3.48Å; A261-H265 PolarHBondContact O-N 3.47Å; S262-H265 PolarHBondContact O-N 2.8Å; H265-R267 PolarHBondContact O-N 3.26Å; H265-I270 WeakPolarHBondContact O-CD1 3.14Å; H265-Y273 PolarHBondContact O-OH 2.89Å
266N97.5Very high97.9Very high74 Ų7418.7 Ų18.740%0.3969%0.091SC..THydrogen-bonded Turntrans43.641.4175.9-70.7-7.7000115.9E193 N264 Q268 H269 I270E193-N266 PolarHBondContact O-ND2 3.17Å; N264-N266 PolarHBondContact O-N 3.47Å; N264-N266 VanDerWaalsContact O-N 3.16Å; N266-Q268 PolarHBondContact O-N 3.39Å; N266-H269 HydrophobicContact CB-CB 4.28Å; N266-H269 WeakPolarHBondContact O-CA 3.33Å; N266-H269 WeakPolarHBondContact O-CB 3.23Å; N266-H269 PolarHBondContact O-N 3.14Å; N266-I270 HydrophobicContact CB-CD1 4.33Å; N266-I270 HydrophobicContact CB-CG1 4.42Å; N266-I270 PolarHBondContact O-N 3.47Å
267R97.2Very high97.9Very high49 Ų4918.5 Ų18.519%0.1859%0.09CC..THydrogen-bonded Turntrans-56.1-11-178.565.1175.8173.9163.6-9.1118N264 H265 Y273 E299 G304 R305N264-R267 WeakPolarHBondContact OD1-CD 3.38Å; N264-R267 PolarHBondContact OD1-NE 3.1Å; H265-R267 PolarHBondContact O-N 3.26Å; R267-Y273 WeakPolarHBondContact CA-OH 3.45Å; R267-Y273 PolarHBondContact N-OH 3.38Å; R267-E299 IonicContact CZ-OE2 3.34Å; R267-E299 PolarHBondContact NH1-O 2.91Å; R267-E299 IonicContact NH1-OE2 3.88Å; R267-E299 PolarHBondContact NH1-OE2 2.76Å; R267-E299 IonicContact NH2-OE2 2.69Å; R267-E299 PolarHBondContact NH2-OE2 3.15Å; R267-G304 CarbonylContact O-C 3.52Å; R267-G304 WeakPolarHBondContact O-CA 3.41Å; R267-R305 PolarHBondContact O-N 2.85Å
268Q98Very high97.9Very high87 Ų8717.6 Ų17.641%0.4079%0.086SC..THydrogen-bonded Turntrans-89.1-25.2172.3-60-52.9-31.300112.7N266 K303N266-Q268 PolarHBondContact O-N 3.39Å; Q268-K303 PolarHBondContact NE2-O 3.03Å; Q268-K303 PolarHBondContact OE1-O 2.9Å
269H98.5Very high97.8Very high58 Ų5817.5 Ų17.527%0.2699%0.086SC..THydrogen-bonded Turntrans-92.1-45.7178.6-17863.1000111.2V171 D191 N266V171-H269 WeakPolarHBondContact CB-O 3.35Å; V171-H269 WeakPolarHBondContact CG2-O 3.31Å; D191-H269 IonicContact OD1-NE2 3.6Å; D191-H269 PolarHBondContact OD1-NE2 2.96Å; D191-H269 IonicContact OD2-CD2 3.97Å; D191-H269 IonicContact OD2-CE1 2.96Å; D191-H269 PolarHBondContact OD2-CE1 2.91Å; D191-H269 IonicContact OD2-NE2 2.76Å; D191-H269 PolarHBondContact OD2-NE2 3.03Å; N266-H269 HydrophobicContact CB-CB 4.28Å; N266-H269 WeakPolarHBondContact O-CA 3.33Å; N266-H269 WeakPolarHBondContact O-CB 3.23Å; N266-H269 PolarHBondContact O-N 3.14Å
270I98.9Very high97.6Very high0 Ų019.1 Ų19.10%010%0.095CC..  trans-80.6126.4-178.1-56.7175.9000110.5V171 T173 A194 H265 N266 I272 Y273V171-I270 HydrophobicContact CG1-CG1 4.16Å; T173-I270 HydrophobicContact CG2-CD1 3.86Å; T173-I270 HydrophobicContact CG2-CG2 3.77Å; A194-I270 HydrophobicContact CB-CD1 4.1Å; A194-I270 HydrophobicContact CB-CG1 3.96Å; H265-I270 WeakPolarHBondContact O-CD1 3.14Å; N266-I270 HydrophobicContact CB-CD1 4.33Å; N266-I270 HydrophobicContact CB-CG1 4.42Å; N266-I270 PolarHBondContact O-N 3.47Å; I270-I272 WeakPolarHBondContact CG2-O 3.45Å; I270-Y273 HydrophobicContact CB-CE1 4.39Å; I270-Y273 HydrophobicContact CB-CE2 4Å; I270-Y273 HydrophobicContact CD1-CE1 4.07Å; I270-Y273 HydrophobicContact CG2-CD1 4.33Å; I270-Y273 HydrophobicContact CG2-CD2 3.99Å; I270-Y273 HydrophobicContact CG2-CE1 4.01Å; I270-Y273 HydrophobicContact CG2-CE2 3.63Å; I270-Y273 HydrophobicContact CG2-CG 4.32Å
271D98.9Very high97.3Very high24 Ų2420.3 Ų20.313%0.12810%0.101CC..  trans-86.7-45.5177.4-66.3-71.2000112.6V170 V171 R305 I311 L405V170-D271 WeakPolarHBondContact CA-OD2 3.38Å; V170-D271 HydrophobicContact CG1-CB 3.91Å; V171-D271 PolarHBondContact N-OD2 3.33Å; V171-D271 WeakPolarHBondContact O-CA 3.48Å; V171-D271 WeakPolarHBondContact O-CB 3.32Å; V171-D271 PolarHBondContact O-N 2.8Å; D271-R305 HydrophobicContact CB-CG 4.5Å; D271-R305 WeakPolarHBondContact O-CD 3.1Å; D271-R305 WeakPolarHBondContact OD1-CD 3.07Å; D271-R305 IonicContact OD1-CZ 3.07Å; D271-R305 IonicContact OD1-NE 3.24Å; D271-R305 PolarHBondContact OD1-NE 3.02Å; D271-R305 IonicContact OD1-NH2 3.83Å; D271-I311 PolarHBondContact O-N 2.93Å; D271-L405 HydrophobicContact CB-CD1 3.73Å
272I99Very high97.2Very high0 Ų022 Ų220%011%0.108CC..EExtended strand (participates in β ladder)trans-127.4128.2-171.1-58.3163.3000110.1V170 V171 V172 T173 I270 I311 V313 A398 C401 A402 L405V170-I272 HydrophobicContact CG1-CD1 4.07Å; V171-I272 PolarHBondContact O-N 3.29Å; V171-I272 VanDerWaalsContact O-N 3.15Å; V172-I272 CarbonylContact C-O 3.49Å; V172-I272 WeakPolarHBondContact CA-O 3.22Å; V172-I272 HydrophobicContact CG1-CB 4.17Å; V172-I272 HydrophobicContact CG1-CG2 4.19Å; V172-I272 HydrophobicContact CG2-CB 4.17Å; V172-I272 HydrophobicContact CG2-CD1 4.17Å; T173-I272 PolarHBondContact N-O 3.23Å; I270-I272 WeakPolarHBondContact CG2-O 3.45Å; I272-I311 CarbonylContact C-O 3.53Å; I272-I311 WeakPolarHBondContact CA-O 3.45Å; I272-I311 HydrophobicContact CG1-CB 4.09Å; I272-I311 HydrophobicContact CG1-CD1 4.43Å; I272-I311 HydrophobicContact CG1-CG2 4.31Å; I272-I311 HydrophobicContact CG2-CG2 4.37Å; I272-V313 HydrophobicContact CG2-CG2 4Å; I272-A398 HydrophobicContact CG2-CB 3.97Å; I272-C401 HydrophobicContact CD1-CB 3.71Å; I272-A402 HydrophobicContact CD1-CB 3.88Å; I272-L405 HydrophobicContact CD1-CD1 3.81Å; I272-L405 HydrophobicContact CG1-CD1 3.88Å
273Y98.9Very high97Very high0 Ų022 Ų220%011%0.108CC..EExtended strand (participates in β ladder)trans-107.6118.4172.4-64.4-101000108.1T173 L175 H265 R267 I270 I311 F312 V313T173-Y273 HydrophobicContact CG2-CD1 3.4Å; T173-Y273 VanDerWaalsContact CG2-CD1 3.4Å; T173-Y273 HydrophobicContact CG2-CE1 3.8Å; T173-Y273 HydrophobicContact CG2-CG 4.05Å; L175-Y273 HydrophobicContact CD1-CD1 4.26Å; L175-Y273 HydrophobicContact CD2-CD1 4.16Å; L175-Y273 HydrophobicContact CG-CD1 4.47Å; H265-Y273 PolarHBondContact O-OH 2.89Å; R267-Y273 WeakPolarHBondContact CA-OH 3.45Å; R267-Y273 PolarHBondContact N-OH 3.38Å; I270-Y273 HydrophobicContact CB-CE1 4.39Å; I270-Y273 HydrophobicContact CB-CE2 4Å; I270-Y273 HydrophobicContact CD1-CE1 4.07Å; I270-Y273 HydrophobicContact CG2-CD1 4.33Å; I270-Y273 HydrophobicContact CG2-CD2 3.99Å; I270-Y273 HydrophobicContact CG2-CE1 4.01Å; I270-Y273 HydrophobicContact CG2-CE2 3.63Å; I270-Y273 HydrophobicContact CG2-CG 4.32Å; Y273-I311 PolarHBondContact N-O 2.96Å; Y273-F312 HydrophobicContact CD1-CE1 4.43Å; Y273-F312 HydrophobicContact CD2-CD1 4.12Å; Y273-F312 AromaticContact CD2-CE1 3.74Å; Y273-F312 HydrophobicContact CD2-CE1 3.74Å; Y273-F312 HydrophobicContact CD2-CZ 4.38Å; Y273-F312 HydrophobicContact CE2-CE1 4.35Å; Y273-F312 HydrophobicContact CG-CD1 4.01Å; Y273-F312 AromaticContact CG-CE1 3.79Å; Y273-F312 HydrophobicContact CG-CE1 3.79Å; Y273-F312 WeakPolarHBondContact O-CA 3.03Å; Y273-V313 PolarHBondContact O-N 2.94Å
274S98.8Very high96.9Very high0 Ų027.5 Ų27.50%013%0.129CC..EExtended strand (participates in β ladder)trans-105124177.4-171.90000109.8T173 L175T173-S274 PolarHBondContact O-N 2.9Å; L175-S274 PolarHBondContact N-O 3.34Å
275A98.6Very high96.8Very high0 Ų028 Ų280%013%0.133CC..EExtended strand (participates in β ladder)trans-126.3127.8178.200000111.1L175 V313 W314 A315L175-A275 HydrophobicContact CB-CB 4.43Å; A275-V313 PolarHBondContact N-O 3.49Å; A275-W314 HydrophobicContact CB-CD2 3.66Å; A275-W314 HydrophobicContact CB-CE3 3.64Å; A275-W314 HydrophobicContact CB-CG 4.4Å; A275-W314 HydrophobicContact CB-CH2 3.62Å; A275-W314 HydrophobicContact CB-CZ2 3.63Å; A275-W314 HydrophobicContact CB-CZ3 3.6Å; A275-W314 WeakPolarHBondContact O-CA 3.41Å; A275-A315 PolarHBondContact O-N 2.77Å
276S97.8Very high96.7Very high0 Ų028.1 Ų28.10%014%0.136CC..  trans-11938.4-176.3-67.70000111.3R100 S391R100-S276 WeakPolarHBondContact CB-O 3.14Å; R100-S276 PolarHBondContact N-O 3.1Å; S276-S391 WeakPolarHBondContact CB-OG 3.39Å; S276-S391 PolarHBondContact O-OG 3.03Å
277W96.6Very high96.6Very high0 Ų027 Ų270%013%0.13CC..EExtended strand (participates in β ladder)trans-144.6163.3-176.956.6-94.3000110.8R97 V98 L175 M249 L250 E259 W314 Y331R97-W277 HydrophobicContact CB-CE3 4.26Å; R97-W277 HydrophobicContact CG-CE3 4.05Å; R97-W277 HydrophobicContact CG-CZ3 4.2Å; V98-W277 VanDerWaalsContact O-CA 3.28Å; V98-W277 WeakPolarHBondContact O-CA 3.39Å; V98-W277 WeakPolarHBondContact O-CB 3.09Å; L175-W277 PolarHBondContact O-NE1 3.38Å; M249-W277 HydrophobicContact CE-CH2 3.94Å; M249-W277 HydrophobicContact CE-CZ2 3.47Å; M249-W277 VanDerWaalsContact CE-CZ2 3.47Å; M249-W277 HydrophobicContact SD-CZ2 3.95Å; L250-W277 HydrophobicContact CD1-CB 3.83Å; L250-W277 HydrophobicContact CD1-CG 3.8Å; L250-W277 HydrophobicContact CD2-CB 4.42Å; L250-W277 HydrophobicContact CD2-CD2 4.18Å; L250-W277 HydrophobicContact CD2-CG 3.99Å; L250-W277 HydrophobicContact CG-CG 4.46Å; E259-W277 HydrophobicContact CB-CH2 4.45Å; E259-W277 HydrophobicContact CG-CH2 3.81Å; E259-W277 HydrophobicContact CG-CZ3 4.38Å; W277-W314 HydrophobicContact CD2-CZ2 4.22Å; W277-W314 AromaticContact CE2-CZ2 3.97Å; W277-W314 HydrophobicContact CE3-CZ2 4.16Å; W277-W314 AromaticContact CH2-CH2 3.85Å; W277-W314 HydrophobicContact CH2-CH2 3.85Å; W277-W314 AromaticContact CH2-CZ2 3.64Å; W277-W314 HydrophobicContact CH2-CZ2 3.64Å; W277-W314 AromaticContact CZ2-CH2 3.74Å; W277-W314 HydrophobicContact CZ2-CH2 3.74Å; W277-W314 AromaticContact CZ2-CZ2 3.7Å; W277-W314 HydrophobicContact CZ2-CZ2 3.7Å; W277-W314 AromaticContact CZ3-CZ2 3.89Å; W277-W314 HydrophobicContact CZ3-CZ2 3.89Å; W277-W314 PolarHBondContact O-NE1 3.06Å; W277-Y331 HydrophobicContact CH2-CD1 4.49Å; W277-Y331 AromaticContact CH2-CE1 3.94Å; W277-Y331 HydrophobicContact CH2-CE1 3.94Å; W277-Y331 HydrophobicContact CZ3-CD1 4.47Å; W277-Y331 AromaticContact CZ3-CE1 3.92Å; W277-Y331 HydrophobicContact CZ3-CE1 3.92Å; W277-Y331 HydrophobicContact CZ3-CE2 4.2Å; W277-Y331 AromaticContact CZ3-CZ 3.79Å
278G95.8Very high96.5Very high0 Ų025.2 Ų25.20%013%0.127CC..EExtended strand (participates in β ladder)trans-166.3-162.8176.600000111.6R97 V98R97-G278 WeakPolarHBondContact CA-O 3.29Å; R97-G278 WeakPolarHBondContact CD-O 3.42Å; V98-G278 PolarHBondContact N-O 3.17Å; V98-G278 VanDerWaalsContact N-O 3.12Å; V98-G278 PolarHBondContact O-N 3.24Å
279P94.2Very high96.4Very high6 Ų622.4 Ų22.44%0.03912%0.116CC..SBendtrans-55.9174.5165.3-23.235.7000113D281 T285 D287 Y331P279-D281 PolarHBondContact O-N 2.75Å; P279-T285 HydrophobicContact CB-CG2 3.81Å; P279-D287 HydrophobicContact CB-CB 3.95Å; P279-D287 HydrophobicContact CG-CB 3.83Å; P279-Y331 HydrophobicContact CG-CD2 4.5Å; P279-Y331 HydrophobicContact CG-CE2 4.32Å
280D93.2Very high96.2Very high33 Ų3320.7 Ų20.718%0.17611%0.114CC..  trans-63117.3173.6-80.2-21.8000110.7K96 V98 D282 T285K96-D280 WeakPolarHBondContact CD-OD1 3.32Å; K96-D280 WeakPolarHBondContact CE-OD1 3.36Å; K96-D280 IonicContact NZ-OD1 3.77Å; K96-D280 PolarHBondContact NZ-OD1 3.44Å; K96-D280 IonicContact NZ-OD2 2.78Å; K96-D280 PolarHBondContact NZ-OD2 2.52Å; V98-D280 WeakPolarHBondContact CG2-OD1 3.47Å; D280-D282 HydrophobicContact CB-CB 4.47Å; D280-D282 PolarHBondContact O-N 2.92Å; D280-T285 HydrophobicContact CB-CG2 4.46Å; D280-T285 WeakPolarHBondContact O-CB 3.23Å
281D93Very high96.1Very high25 Ų2525 Ų2513%0.13413%0.132CC..THydrogen-bonded Turntrans-78.354.7176.7-65-14.3000111.3R100 P279 N318 G319 D324R100-D281 IonicContact CZ-OD1 2.88Å; R100-D281 IonicContact NE-OD1 3Å; R100-D281 IonicContact NE-OD2 3.81Å; R100-D281 PolarHBondContact NE-OD2 3.3Å; R100-D281 IonicContact NH2-OD1 3.8Å; R100-D281 PolarHBondContact NH2-OD1 2.89Å; P279-D281 PolarHBondContact O-N 2.75Å; D281-N318 PolarHBondContact OD2-N 3.13Å; D281-G319 WeakPolarHBondContact O-CA 3.13Å; D281-D324 VanDerWaalsContact C-OD2 3.26Å; D281-D324 WeakPolarHBondContact CA-OD2 3.34Å
282D94.2Very high96Very high48 Ų4823.8 Ų23.826%0.25713%0.126SC..THydrogen-bonded Turntrans-104.14.4-170.776.8-20.3000114.6D280 R284 T285 D324D280-D282 HydrophobicContact CB-CB 4.47Å; D280-D282 PolarHBondContact O-N 2.92Å; D282-R284 WeakPolarHBondContact O-CG 3.27Å; D282-R284 PolarHBondContact O-N 3.32Å; D282-R284 WeakPolarHBondContact OD1-CA 3.46Å; D282-R284 VanDerWaalsContact OD1-CB 3.3Å; D282-R284 WeakPolarHBondContact OD1-CB 3.35Å; D282-R284 PolarHBondContact OD1-N 2.95Å; D282-T285 PolarHBondContact OD1-N 2.86Å; D282-T285 PolarHBondContact OD1-OG1 3.43Å; D282-D324 PolarHBondContact N-OD2 3.41Å
283G95Very high96Very high0 Ų023.8 Ų23.80%013%0.126CC..THydrogen-bonded Turntrans71.112.3-174.900000113.8D324 R547 D550G283-D324 VanDerWaalsContact CA-CG 3.47Å; G283-D324 WeakPolarHBondContact CA-OD2 3.16Å; G283-D324 PolarHBondContact N-OD2 3.43Å; G283-R547 VanDerWaalsContact C-NH2 3.28Å; G283-D550 WeakPolarHBondContact O-CB 3.48Å; G283-D550 PolarHBondContact O-N 2.9Å
284R95.2Very high95.9Very high116 Ų11626.2 Ų26.244%0.43814%0.141SC..THydrogen-bonded Turntrans-126.9-39.9-178.6-44.1-173.7170.6150.26.1112.8D282 R526 R547 Q549D282-R284 WeakPolarHBondContact O-CG 3.27Å; D282-R284 PolarHBondContact O-N 3.32Å; D282-R284 WeakPolarHBondContact OD1-CA 3.46Å; D282-R284 VanDerWaalsContact OD1-CB 3.3Å; D282-R284 WeakPolarHBondContact OD1-CB 3.35Å; D282-R284 PolarHBondContact OD1-N 2.95Å; R284-R526 PolarHBondContact O-NH2 2.8Å; R284-R547 VanDerWaalsContact C-NH2 3.35Å; R284-R547 VanDerWaalsContact N-NH2 3.16Å; R284-Q549 WeakPolarHBondContact CD-O 3.28Å; R284-Q549 HydrophobicContact CG-CB 3.72Å; R284-Q549 WeakPolarHBondContact CG-O 3.26Å; R284-Q549 PolarHBondContact NE-O 3.06Å; R284-Q549 VanDerWaalsContact NE-O 3.1Å; R284-Q549 VanDerWaalsContact NH2-OE1 3.16Å
285T95Very high95.8Very high37 Ų3727.7 Ų27.723%0.22715%0.149CC..  trans-68.6140.5-169.4-58.50000110.9P279 D280 D282 D287 R547P279-T285 HydrophobicContact CB-CG2 3.81Å; D280-T285 HydrophobicContact CB-CG2 4.46Å; D280-T285 WeakPolarHBondContact O-CB 3.23Å; D282-T285 PolarHBondContact OD1-N 2.86Å; D282-T285 PolarHBondContact OD1-OG1 3.43Å; T285-D287 HydrophobicContact CG2-CB 4.02Å; T285-R547 PolarHBondContact O-NH1 2.91Å; T285-R547 PolarHBondContact O-NH2 3.4Å
286V96Very high95.8Very high33 Ų3327.7 Ų27.720%0.215%0.149CC..  trans-133.8106.8170.6177.40000104.5C328 R526 F556 W559V286-C328 WeakPolarHBondContact CA-O 3.48Å; V286-C328 HydrophobicContact CG2-CB 4.06Å; V286-R526 VanDerWaalsContact CG2-CZ 3.44Å; V286-F556 HydrophobicContact CG1-CD1 4.17Å; V286-F556 HydrophobicContact CG1-CE1 3.99Å; V286-F556 HydrophobicContact CG2-CE1 3.73Å; V286-F556 HydrophobicContact CG2-CZ 4.39Å; V286-W559 HydrophobicContact CG1-CD2 3.85Å; V286-W559 HydrophobicContact CG1-CE3 3.71Å; V286-W559 HydrophobicContact CG1-CH2 3.71Å; V286-W559 HydrophobicContact CG1-CZ2 3.84Å; V286-W559 HydrophobicContact CG1-CZ3 3.63Å
287D95.1Very high95.8Very high51 Ų5127.8 Ų27.827%0.27315%0.149SC..BIsolated β-bridgetrans-154.7162.2-173.5-167.723.5000109.8R97 P279 T285 C328 G330 W559R97-D287 IonicContact CZ-OD2 3.73Å; R97-D287 IonicContact NH1-OD2 2.76Å; R97-D287 PolarHBondContact NH1-OD2 3.03Å; R97-D287 IonicContact NH2-OD2 3.65Å; P279-D287 HydrophobicContact CB-CB 3.95Å; P279-D287 HydrophobicContact CG-CB 3.83Å; T285-D287 HydrophobicContact CG2-CB 4.02Å; D287-C328 PolarHBondContact N-O 2.85Å; D287-G330 PolarHBondContact O-N 3.49Å; D287-W559 WeakPolarHBondContact O-CH2 3.47Å
288G95.3Very high95.9Very high11 Ų1131.3 Ų31.311%0.11317%0.166CC..  trans-160.4-172.1-175.800000112.2G290G288-G290 PolarHBondContact O-N 2.75Å
289P96.5Very high96Very high29 Ų2933.3 Ų33.319%0.18818%0.175CC..  trans-59.9136.7176.624.6-33.1000110.6A293 T294 F297 G330 Y331P289-A293 HydrophobicContact CB-CB 3.62Å; P289-T294 PolarHBondContact O-OG1 3.15Å; P289-F297 HydrophobicContact CB-CD2 4.41Å; P289-F297 HydrophobicContact CB-CE2 4.15Å; P289-F297 HydrophobicContact CG-CD2 4.49Å; P289-F297 HydrophobicContact CG-CE2 4.29Å; P289-G330 VanDerWaalsContact CD-C 3.42Å; P289-G330 WeakPolarHBondContact CD-O 3.44Å; P289-Y331 HydrophobicContact CB-CD1 4.21Å; P289-Y331 HydrophobicContact CB-CE1 3.75Å; P289-Y331 HydrophobicContact CG-CD1 4.41Å; P289-Y331 HydrophobicContact CG-CE1 4.38Å
290G94.7Very high96.2Very high21 Ų2133 Ų3322%0.21617%0.173CC..  trans-67.5-173.3168.400000111.6D256 G288 L292 T294D256-G290 VanDerWaalsContact CG-CA 3.47Å; D256-G290 WeakPolarHBondContact OD1-CA 3.39Å; D256-G290 PolarHBondContact OD1-N 2.82Å; G288-G290 PolarHBondContact O-N 2.75Å; G290-L292 PolarHBondContact O-N 3.36Å; G290-T294 VanDerWaalsContact O-CB 3.27Å; G290-T294 WeakPolarHBondContact O-CB 3.45Å; G290-T294 PolarHBondContact O-N 3.05Å; G290-T294 PolarHBondContact O-OG1 3.46Å
291K95.3Very high96.4Very high90 Ų9031.7 Ų31.739%0.39117%0.166SC..Hα-helixtrans-64.8-41.3-174.3180168.4173.3-177.40111.8W88 D256 I295W88-K291 HydrophobicContact CZ2-CB 4.37Å; W88-K291 HydrophobicContact CZ2-CD 3.68Å; W88-K291 HydrophobicContact CZ2-CG 4.34Å; D256-K291 PolarHBondContact OD2-N 2.73Å; K291-I295 HydrophobicContact CG-CD1 4.13Å; K291-I295 WeakPolarHBondContact O-CD1 3.3Å; K291-I295 VanDerWaalsContact O-CG1 3.24Å; K291-I295 WeakPolarHBondContact O-CG1 3.36Å; K291-I295 PolarHBondContact O-N 2.65Å; K291-I295 VanDerWaalsContact O-N 3.1Å
292L97.8Very high96.6Very high0 Ų036.1 Ų36.10%019%0.189CC..Hα-helixtrans-72-44.9-178.9-58.9174000111A28 I53 Y57 W88 D256 W257 A260 G290 T294 I295 A296A28-L292 HydrophobicContact CB-CD1 3.46Å; A28-L292 VanDerWaalsContact CB-CD1 3.46Å; I53-L292 HydrophobicContact CD1-CD1 4.21Å; Y57-L292 HydrophobicContact CD1-CD2 3.33Å; Y57-L292 HydrophobicContact CE1-CD2 3.65Å; Y57-L292 HydrophobicContact CG-CD2 3.97Å; W88-L292 HydrophobicContact CH2-CD1 4.49Å; W88-L292 HydrophobicContact CH2-CD2 3.88Å; W88-L292 HydrophobicContact CH2-CG 4.1Å; W88-L292 HydrophobicContact CZ3-CD2 3.84Å; W88-L292 HydrophobicContact CZ3-CG 4.48Å; D256-L292 PolarHBondContact OD1-N 2.96Å; D256-L292 WeakPolarHBondContact OD2-CB 3.18Å; D256-L292 WeakPolarHBondContact OD2-CG 3.48Å; D256-L292 PolarHBondContact OD2-N 3.27Å; W257-L292 HydrophobicContact CB-CD1 3.98Å; A260-L292 VanDerWaalsContact CB-C 3.47Å; A260-L292 HydrophobicContact CB-CB 3.43Å; A260-L292 VanDerWaalsContact CB-CB 3.43Å; G290-L292 PolarHBondContact O-N 3.36Å; L292-T294 VanDerWaalsContact C-N 3.29Å; L292-T294 PolarHBondContact O-N 2.64Å; L292-I295 CarbonylContact O-C 3.58Å; L292-I295 PolarHBondContact O-N 2.62Å; L292-I295 VanDerWaalsContact O-N 3.15Å; L292-A296 WeakPolarHBondContact O-CB 3.41Å; L292-A296 PolarHBondContact O-N 3.12Å
293A97.9Very high96.8Very high0 Ų038.4 Ų38.40%020%0.197CC..Hα-helixtrans-61.3-39.6176.300000111.3D256 E259 L263 P289 I295 A296 F297D256-A293 WeakPolarHBondContact OD1-CB 3.42Å; D256-A293 PolarHBondContact OD1-N 3Å; E259-A293 HydrophobicContact CB-CB 3.98Å; L263-A293 HydrophobicContact CD1-CB 4.16Å; P289-A293 HydrophobicContact CB-CB 3.62Å; A293-I295 PolarHBondContact O-N 2.82Å; A293-A296 WeakPolarHBondContact O-CB 3.46Å; A293-A296 PolarHBondContact O-N 3.21Å; A293-A296 VanDerWaalsContact O-N 3.16Å; A293-F297 VanDerWaalsContact O-CD2 3.26Å; A293-F297 WeakPolarHBondContact O-CD2 3.45Å; A293-F297 PolarHBondContact O-N 3.16Å
294T97.6Very high97Very high51 Ų5138.4 Ų38.431%0.31320%0.197SC..Hα-helixtrans-59.2-45.4173-620000111.7P289 G290 L292 A296 F297 Q298P289-T294 PolarHBondContact O-OG1 3.15Å; G290-T294 VanDerWaalsContact O-CB 3.27Å; G290-T294 WeakPolarHBondContact O-CB 3.45Å; G290-T294 PolarHBondContact O-N 3.05Å; G290-T294 PolarHBondContact O-OG1 3.46Å; L292-T294 VanDerWaalsContact C-N 3.29Å; L292-T294 PolarHBondContact O-N 2.64Å; T294-A296 VanDerWaalsContact C-N 3.33Å; T294-F297 PolarHBondContact O-N 2.7Å; T294-Q298 WeakPolarHBondContact O-CG 3.5Å; T294-Q298 PolarHBondContact O-N 2.98Å; T294-Q298 VanDerWaalsContact O-N 3.15Å
295I97.3Very high97.1Very high30 Ų3033.3 Ų33.315%0.15418%0.178CC..Hα-helixtrans-65.7-38.7176.1-65.4164.3000110.4M54 Y57 K291 L292 A293 F297 Q298 E299M54-I295 HydrophobicContact CE-CB 3.88Å; M54-I295 HydrophobicContact CE-CG2 3.45Å; M54-I295 VanDerWaalsContact CE-CG2 3.45Å; M54-I295 HydrophobicContact SD-CG2 4.42Å; Y57-I295 HydrophobicContact CE1-CD1 4.41Å; Y57-I295 HydrophobicContact CE2-CD1 4.46Å; Y57-I295 WeakPolarHBondContact OH-CD1 3.45Å; K291-I295 HydrophobicContact CG-CD1 4.13Å; K291-I295 WeakPolarHBondContact O-CD1 3.3Å; K291-I295 VanDerWaalsContact O-CG1 3.24Å; K291-I295 WeakPolarHBondContact O-CG1 3.36Å; K291-I295 PolarHBondContact O-N 2.65Å; K291-I295 VanDerWaalsContact O-N 3.1Å; L292-I295 CarbonylContact O-C 3.58Å; L292-I295 PolarHBondContact O-N 2.62Å; L292-I295 VanDerWaalsContact O-N 3.15Å; A293-I295 PolarHBondContact O-N 2.82Å; I295-F297 PolarHBondContact O-N 2.57Å; I295-Q298 PolarHBondContact O-N 3.48Å; I295-E299 HydrophobicContact CG2-CG 3.93Å; I295-E299 VanDerWaalsContact O-CB 3.22Å; I295-E299 WeakPolarHBondContact O-CB 3.36Å; I295-E299 WeakPolarHBondContact O-CG 3.5Å; I295-E299 PolarHBondContact O-N 3.23Å
296A98.3Very high97.2Very high0 Ų038.2 Ų38.20%020%0.202CC..Hα-helixtrans-62.4-41.417900000111.7M54 A260 L263 N264 L292 A293 T294 G300M54-A296 HydrophobicContact CE-CB 4.18Å; M54-A296 HydrophobicContact SD-CB 4.17Å; A260-A296 HydrophobicContact CB-CB 4.17Å; L263-A296 HydrophobicContact CB-CB 3.8Å; L263-A296 HydrophobicContact CD1-CB 4.36Å; N264-A296 HydrophobicContact CB-CB 4.35Å; L292-A296 WeakPolarHBondContact O-CB 3.41Å; L292-A296 PolarHBondContact O-N 3.12Å; A293-A296 WeakPolarHBondContact O-CB 3.46Å; A293-A296 PolarHBondContact O-N 3.21Å; A293-A296 VanDerWaalsContact O-N 3.16Å; T294-A296 VanDerWaalsContact C-N 3.33Å; A296-G300 PolarHBondContact O-N 2.81Å
297F98.4Very high97.3Very high2 Ų238.8 Ų38.81%0.00922%0.215CC..Hα-helixtrans-59.8-50.2170.7-78.4-62.6000112.2L263 P289 A293 T294 I295 E299 G300 V301 F312 W314 Y331 Y336 T337L263-F297 HydrophobicContact CD1-CD1 4.44Å; L263-F297 HydrophobicContact CD1-CD2 4.01Å; L263-F297 HydrophobicContact CD1-CE1 4.14Å; L263-F297 HydrophobicContact CD1-CE2 3.67Å; L263-F297 HydrophobicContact CD1-CG 4.38Å; L263-F297 HydrophobicContact CD1-CZ 3.75Å; L263-F297 HydrophobicContact CD2-CD1 4.34Å; L263-F297 HydrophobicContact CD2-CE1 3.7Å; L263-F297 HydrophobicContact CD2-CZ 3.88Å; L263-F297 HydrophobicContact CG-CZ 4.5Å; P289-F297 HydrophobicContact CB-CD2 4.41Å; P289-F297 HydrophobicContact CB-CE2 4.15Å; P289-F297 HydrophobicContact CG-CD2 4.49Å; P289-F297 HydrophobicContact CG-CE2 4.29Å; A293-F297 VanDerWaalsContact O-CD2 3.26Å; A293-F297 WeakPolarHBondContact O-CD2 3.45Å; A293-F297 PolarHBondContact O-N 3.16Å; T294-F297 PolarHBondContact O-N 2.7Å; I295-F297 PolarHBondContact O-N 2.57Å; F297-E299 VanDerWaalsContact C-N 3.33Å; F297-E299 PolarHBondContact O-N 2.82Å; F297-G300 PolarHBondContact O-N 3.34Å; F297-V301 WeakPolarHBondContact O-CG2 3.26Å; F297-V301 PolarHBondContact O-N 2.84Å; F297-F312 HydrophobicContact CD1-CD1 4.06Å; F297-F312 AromaticContact CD1-CD2 3.77Å; F297-F312 HydrophobicContact CD1-CD2 3.77Å; F297-F312 HydrophobicContact CD1-CE1 4.22Å; F297-F312 AromaticContact CD1-CE2 3.91Å; F297-F312 HydrophobicContact CD1-CE2 3.91Å; F297-F312 AromaticContact CD1-CG 3.85Å; F297-F312 HydrophobicContact CD1-CG 3.85Å; F297-F312 HydrophobicContact CD1-CZ 4.14Å; F297-F312 HydrophobicContact CE1-CB 4.1Å; F297-F312 AromaticContact CE1-CD1 3.83Å; F297-F312 HydrophobicContact CE1-CD1 3.83Å; F297-F312 HydrophobicContact CE1-CD2 4.17Å; F297-F312 HydrophobicContact CE1-CE1 4.31Å; F297-F312 AromaticContact CE1-CG 3.76Å; F297-F312 HydrophobicContact CE1-CG 3.76Å; F297-W314 HydrophobicContact CE1-CE3 4.2Å; F297-W314 HydrophobicContact CE1-CH2 4.46Å; F297-W314 AromaticContact CE1-CZ3 3.68Å; F297-W314 HydrophobicContact CE1-CZ3 3.68Å; F297-W314 HydrophobicContact CZ-CE3 4.02Å; F297-W314 AromaticContact CZ-CH2 3.74Å; F297-W314 HydrophobicContact CZ-CH2 3.74Å; F297-W314 AromaticContact CZ-CZ3 3.36Å; F297-W314 HydrophobicContact CZ-CZ3 3.36Å; F297-Y331 AromaticContact CE2-CD1 3.86Å; F297-Y331 HydrophobicContact CE2-CD1 3.86Å; F297-Y331 HydrophobicContact CE2-CE1 4.39Å; F297-Y331 HydrophobicContact CZ-CD1 4.01Å; F297-Y336 HydrophobicContact CB-CD2 3.78Å; F297-Y336 HydrophobicContact CB-CG 4.38Å; F297-T337 HydrophobicContact CD1-CG2 4.39Å; F297-T337 HydrophobicContact CE1-CG2 3.72Å; F297-T337 HydrophobicContact CZ-CG2 4.03Å
298Q97.6Very high97.5Very high75 Ų7539 Ų3935%0.3521%0.214SC..Hα-helixtrans-57.9-46.9179.5-71.5174.9-19.900111.5T294 I295 V301 L302 Y336T294-Q298 WeakPolarHBondContact O-CG 3.5Å; T294-Q298 PolarHBondContact O-N 2.98Å; T294-Q298 VanDerWaalsContact O-N 3.15Å; I295-Q298 PolarHBondContact O-N 3.48Å; Q298-V301 WeakPolarHBondContact O-CG2 3.32Å; Q298-L302 VanDerWaalsContact O-CB 3.22Å; Q298-L302 WeakPolarHBondContact O-CB 3.39Å; Q298-L302 WeakPolarHBondContact O-CD1 3.48Å; Q298-L302 WeakPolarHBondContact O-CG 3.2Å; Q298-L302 PolarHBondContact O-N 3.34Å; Q298-Y336 HydrophobicContact CG-CE2 3.69Å
299E97.6Very high97.6Very high41 Ų4138.5 Ų38.519%0.19221%0.208CC..Hα-helixtrans-66.5-36.8177.9-79.4-71.6141.700112.4M54 R267 I295 F297 K303M54-E299 HydrophobicContact SD-CB 4.14Å; M54-E299 HydrophobicContact SD-CG 4.16Å; R267-E299 IonicContact CZ-OE2 3.34Å; R267-E299 PolarHBondContact NH1-O 2.91Å; R267-E299 IonicContact NH1-OE2 3.88Å; R267-E299 PolarHBondContact NH1-OE2 2.76Å; R267-E299 IonicContact NH2-OE2 2.69Å; R267-E299 PolarHBondContact NH2-OE2 3.15Å; I295-E299 HydrophobicContact CG2-CG 3.93Å; I295-E299 VanDerWaalsContact O-CB 3.22Å; I295-E299 WeakPolarHBondContact O-CB 3.36Å; I295-E299 WeakPolarHBondContact O-CG 3.5Å; I295-E299 PolarHBondContact O-N 3.23Å; F297-E299 VanDerWaalsContact C-N 3.33Å; F297-E299 PolarHBondContact O-N 2.82Å; E299-K303 PolarHBondContact O-N 3.38Å; E299-K303 VanDerWaalsContact OE1-CE 3.3Å; E299-K303 WeakPolarHBondContact OE1-CE 3.32Å; E299-K303 IonicContact OE1-NZ 3.92Å; E299-K303 PolarHBondContact OE1-NZ 3.49Å; E299-K303 WeakPolarHBondContact OE2-CD 3.41Å; E299-K303 WeakPolarHBondContact OE2-CE 3.04Å; E299-K303 IonicContact OE2-NZ 2.68Å; E299-K303 PolarHBondContact OE2-NZ 3.4Å
300G98.5Very high97.7Very high0 Ų037.1 Ų37.10%020%0.199CC..Hα-helixtrans-63.4-50175.500000111.9A296 F297 L302 G304 G309 S310A296-G300 PolarHBondContact O-N 2.81Å; F297-G300 PolarHBondContact O-N 3.34Å; G300-L302 PolarHBondContact O-N 3.43Å; G300-G304 VanDerWaalsContact O-CA 3.3Å; G300-G304 WeakPolarHBondContact O-CA 3.31Å; G300-G304 PolarHBondContact O-N 2.7Å; G300-G309 WeakPolarHBondContact O-CA 3.4Å; G300-S310 PolarHBondContact O-N 2.82Å
301V98.3Very high97.9Very high6 Ų636.4 Ų36.44%0.03619%0.191CC..Hα-helixtrans-72.9-26.5179.7-59.90000113.8F297 Q298 G309 F312 Y336 W413F297-V301 WeakPolarHBondContact O-CG2 3.26Å; F297-V301 PolarHBondContact O-N 2.84Å; Q298-V301 WeakPolarHBondContact O-CG2 3.32Å; V301-G309 WeakPolarHBondContact O-CA 3.41Å; V301-F312 HydrophobicContact CG1-CD2 4.15Å; V301-F312 HydrophobicContact CG1-CE2 3.98Å; V301-Y336 HydrophobicContact CB-CD1 4.25Å; V301-Y336 HydrophobicContact CG1-CD1 3.89Å; V301-Y336 HydrophobicContact CG1-CG 4.05Å; V301-Y336 HydrophobicContact CG2-CD1 3.57Å; V301-Y336 HydrophobicContact CG2-CE1 3.77Å; V301-Y336 HydrophobicContact CG2-CG 4.2Å; V301-W413 HydrophobicContact CB-CD2 4.19Å; V301-W413 HydrophobicContact CB-CG 4.13Å; V301-W413 HydrophobicContact CB-CZ2 4.46Å; V301-W413 HydrophobicContact CG1-CD2 4.09Å; V301-W413 HydrophobicContact CG1-CG 4.15Å
302L97.7Very high98.1Very high118 Ų11832.2 Ų32.262%0.61817%0.172SC*.Hα-helixtrans-86.2-35.3-179.5-72.3173000113.5Q298 G300Q298-L302 VanDerWaalsContact O-CB 3.22Å; Q298-L302 WeakPolarHBondContact O-CB 3.39Å; Q298-L302 WeakPolarHBondContact O-CD1 3.48Å; Q298-L302 WeakPolarHBondContact O-CG 3.2Å; Q298-L302 PolarHBondContact O-N 3.34Å; G300-L302 PolarHBondContact O-N 3.43Å
303K98Very high98.2Very high95 Ų9532.2 Ų32.241%0.41317%0.172SC..Hα-helixtrans-123.7-20.7-171.2-43.7-173.8-174.2155.50113.9Q268 E299 G307Q268-K303 PolarHBondContact NE2-O 3.03Å; Q268-K303 PolarHBondContact OE1-O 2.9Å; E299-K303 PolarHBondContact O-N 3.38Å; E299-K303 VanDerWaalsContact OE1-CE 3.3Å; E299-K303 WeakPolarHBondContact OE1-CE 3.32Å; E299-K303 IonicContact OE1-NZ 3.92Å; E299-K303 PolarHBondContact OE1-NZ 3.49Å; E299-K303 WeakPolarHBondContact OE2-CD 3.41Å; E299-K303 WeakPolarHBondContact OE2-CE 3.04Å; E299-K303 IonicContact OE2-NZ 2.68Å; E299-K303 PolarHBondContact OE2-NZ 3.4Å; K303-G307 PolarHBondContact O-N 3.2Å; K303-G307 VanDerWaalsContact O-N 3.1Å
304G98.3Very high98.2Very high0 Ų032.3 Ų32.30%017%0.172CC..Hα-helixtrans-57.2152.9179.200000112.1R267 G300 N306 G307 K308 G309R267-G304 CarbonylContact O-C 3.52Å; R267-G304 WeakPolarHBondContact O-CA 3.41Å; G300-G304 VanDerWaalsContact O-CA 3.3Å; G300-G304 WeakPolarHBondContact O-CA 3.31Å; G300-G304 PolarHBondContact O-N 2.7Å; G304-N306 VanDerWaalsContact C-N 3.3Å; G304-N306 PolarHBondContact O-N 3.34Å; G304-G307 PolarHBondContact O-N 3.25Å; G304-K308 PolarHBondContact O-N 3.11Å; G304-G309 WeakPolarHBondContact O-CA 3.35Å; G304-G309 PolarHBondContact O-N 2.86Å
305R98.1Very high98.2Very high9 Ų929.9 Ų29.93%0.03416%0.158CC..Hα-helixtrans50.647.3-180-56.1167.669.1-132.9-8.5112.9R267 D271 G307 K308 G309 L411R267-R305 PolarHBondContact O-N 2.85Å; D271-R305 HydrophobicContact CB-CG 4.5Å; D271-R305 WeakPolarHBondContact O-CD 3.1Å; D271-R305 WeakPolarHBondContact OD1-CD 3.07Å; D271-R305 IonicContact OD1-CZ 3.07Å; D271-R305 IonicContact OD1-NE 3.24Å; D271-R305 PolarHBondContact OD1-NE 3.02Å; D271-R305 IonicContact OD1-NH2 3.83Å; R305-G307 VanDerWaalsContact C-N 3.34Å; R305-G307 PolarHBondContact O-N 3.47Å; R305-K308 HydrophobicContact CB-CB 4.12Å; R305-K308 WeakPolarHBondContact O-CB 3.25Å; R305-K308 WeakPolarHBondContact O-CG 3.41Å; R305-K308 PolarHBondContact O-N 2.98Å; R305-G309 VanDerWaalsContact CD-O 3.31Å; R305-G309 WeakPolarHBondContact CD-O 3.21Å; R305-G309 PolarHBondContact NH1-O 3.39Å; R305-L411 PolarHBondContact NH1-O 2.71Å; R305-L411 PolarHBondContact NH2-O 2.75Å
306N97.3Very high98.2Very high140 Ų14028.4 Ų28.475%0.74915%0.15SC*.Hα-helixtrans56.840.7-177.6-56.4-64.1000113.8G304G304-N306 VanDerWaalsContact C-N 3.3Å; G304-N306 PolarHBondContact O-N 3.34Å
307G97.9Very high98Very high45 Ų4528.4 Ų28.446%0.46415%0.15SC..Hα-helixtrans86.8-0.3179.400000115.3K303 G304 R305 G309K303-G307 PolarHBondContact O-N 3.2Å; K303-G307 VanDerWaalsContact O-N 3.1Å; G304-G307 PolarHBondContact O-N 3.25Å; R305-G307 VanDerWaalsContact C-N 3.34Å; R305-G307 PolarHBondContact O-N 3.47Å; G307-G309 VanDerWaalsContact C-N 3.27Å
308K98.5Very high97.9Very high57 Ų5729.3 Ų29.325%0.24816%0.155CC..THydrogen-bonded Turntrans-74.7-22.5172-62.6171.2-179.2175.30112.1G304 R305 P409 N410 T412 W413G304-K308 PolarHBondContact O-N 3.11Å; R305-K308 HydrophobicContact CB-CB 4.12Å; R305-K308 WeakPolarHBondContact O-CB 3.25Å; R305-K308 WeakPolarHBondContact O-CG 3.41Å; R305-K308 PolarHBondContact O-N 2.98Å; K308-P409 WeakPolarHBondContact CD-O 3.08Å; K308-P409 PolarHBondContact NZ-O 3.43Å; K308-N410 PolarHBondContact NZ-OD1 3.19Å; K308-T412 CarbonylContact O-C 3.58Å; K308-T412 WeakPolarHBondContact O-CA 3.38Å; K308-T412 VanDerWaalsContact O-CB 3.27Å; K308-T412 WeakPolarHBondContact O-CB 3.26Å; K308-W413 PolarHBondContact O-N 2.82Å
309G98.6Very high97.7Very high0 Ų025.7 Ų25.70%014%0.138CC..  trans87.8131.9-179.700000112.9G300 V301 G304 R305 G307G300-G309 WeakPolarHBondContact O-CA 3.4Å; V301-G309 WeakPolarHBondContact O-CA 3.41Å; G304-G309 WeakPolarHBondContact O-CA 3.35Å; G304-G309 PolarHBondContact O-N 2.86Å; R305-G309 VanDerWaalsContact CD-O 3.31Å; R305-G309 WeakPolarHBondContact CD-O 3.21Å; R305-G309 PolarHBondContact NH1-O 3.39Å; G307-G309 VanDerWaalsContact C-N 3.27Å
310S98.7Very high97.5Very high0 Ų024.9 Ų24.90%014%0.141CC..  trans-59.2142.5171-58.60000110.7G300G300-S310 PolarHBondContact O-N 2.82Å
311I98.9Very high97.3Very high6 Ų632.6 Ų32.63%0.03117%0.17CC..EExtended strand (participates in β ladder)trans-96.1116.6175.9-70.5155.9000108.2D271 I272 Y273 V313 L405 W413 M416D271-I311 PolarHBondContact O-N 2.93Å; I272-I311 CarbonylContact C-O 3.53Å; I272-I311 WeakPolarHBondContact CA-O 3.45Å; I272-I311 HydrophobicContact CG1-CB 4.09Å; I272-I311 HydrophobicContact CG1-CD1 4.43Å; I272-I311 HydrophobicContact CG1-CG2 4.31Å; I272-I311 HydrophobicContact CG2-CG2 4.37Å; Y273-I311 PolarHBondContact N-O 2.96Å; I311-V313 HydrophobicContact CG2-CG2 4.05Å; I311-L405 HydrophobicContact CD1-CD1 3.82Å; I311-L405 HydrophobicContact CD1-CD2 3.85Å; I311-L405 HydrophobicContact CD1-CG 4.07Å; I311-W413 HydrophobicContact CG1-CB 4.29Å; I311-M416 HydrophobicContact CD1-CB 4.08Å; I311-M416 HydrophobicContact CD1-CE 3.78Å; I311-M416 HydrophobicContact CD1-CG 4.12Å; I311-M416 HydrophobicContact CG1-CB 4.35Å; I311-M416 HydrophobicContact CG2-CG 4.45Å
312F98.9Very high97.1Very high2 Ų234.2 Ų34.21%0.00918%0.178CC..EExtended strand (participates in β ladder)trans-99.9113176.5-60.9-78.1000109.3L263 Y273 F297 V301 T337 L338L263-F312 HydrophobicContact CB-CE1 4.35Å; L263-F312 HydrophobicContact CD2-CD1 3.82Å; L263-F312 HydrophobicContact CD2-CE1 3.69Å; Y273-F312 HydrophobicContact CD1-CE1 4.43Å; Y273-F312 HydrophobicContact CD2-CD1 4.12Å; Y273-F312 AromaticContact CD2-CE1 3.74Å; Y273-F312 HydrophobicContact CD2-CE1 3.74Å; Y273-F312 HydrophobicContact CD2-CZ 4.38Å; Y273-F312 HydrophobicContact CE2-CE1 4.35Å; Y273-F312 HydrophobicContact CG-CD1 4.01Å; Y273-F312 AromaticContact CG-CE1 3.79Å; Y273-F312 HydrophobicContact CG-CE1 3.79Å; Y273-F312 WeakPolarHBondContact O-CA 3.03Å; F297-F312 HydrophobicContact CD1-CD1 4.06Å; F297-F312 AromaticContact CD1-CD2 3.77Å; F297-F312 HydrophobicContact CD1-CD2 3.77Å; F297-F312 HydrophobicContact CD1-CE1 4.22Å; F297-F312 AromaticContact CD1-CE2 3.91Å; F297-F312 HydrophobicContact CD1-CE2 3.91Å; F297-F312 AromaticContact CD1-CG 3.85Å; F297-F312 HydrophobicContact CD1-CG 3.85Å; F297-F312 HydrophobicContact CD1-CZ 4.14Å; F297-F312 HydrophobicContact CE1-CB 4.1Å; F297-F312 AromaticContact CE1-CD1 3.83Å; F297-F312 HydrophobicContact CE1-CD1 3.83Å; F297-F312 HydrophobicContact CE1-CD2 4.17Å; F297-F312 HydrophobicContact CE1-CE1 4.31Å; F297-F312 AromaticContact CE1-CG 3.76Å; F297-F312 HydrophobicContact CE1-CG 3.76Å; V301-F312 HydrophobicContact CG1-CD2 4.15Å; V301-F312 HydrophobicContact CG1-CE2 3.98Å; F312-T337 HydrophobicContact CB-CG2 4.12Å; F312-T337 CarbonylContact O-C 3.48Å; F312-T337 WeakPolarHBondContact O-CA 3.5Å; F312-L338 WeakPolarHBondContact O-CB 3.47Å; F312-L338 PolarHBondContact O-N 2.86Å
313V98.9Very high97Very high0 Ų030.6 Ų30.60%016%0.163CC..EExtended strand (participates in β ladder)trans-100.3126.1174.6-177.40000108.3I272 Y273 A275 I311 I340 A394 A397 A398I272-V313 HydrophobicContact CG2-CG2 4Å; Y273-V313 PolarHBondContact O-N 2.94Å; A275-V313 PolarHBondContact N-O 3.49Å; I311-V313 HydrophobicContact CG2-CG2 4.05Å; V313-I340 HydrophobicContact CG1-CG1 3.94Å; V313-A394 HydrophobicContact CG1-CB 4.25Å; V313-A394 WeakPolarHBondContact CG1-O 3.25Å; V313-A397 HydrophobicContact CG1-CB 3.89Å; V313-A398 HydrophobicContact CB-CB 4.49Å; V313-A398 HydrophobicContact CG2-CB 4.34Å
314W98.6Very high96.9Very high1 Ų126.6 Ų26.60%0.00415%0.146CC..EExtended strand (participates in β ladder)trans-128.3129.6-173.6-137.8-78.7000110.8L263 A275 W277 F297 Y331 T332 T337 L338 S339 I340L263-W314 HydrophobicContact CD2-CH2 4.06Å; L263-W314 HydrophobicContact CD2-CZ3 3.81Å; A275-W314 HydrophobicContact CB-CD2 3.66Å; A275-W314 HydrophobicContact CB-CE3 3.64Å; A275-W314 HydrophobicContact CB-CG 4.4Å; A275-W314 HydrophobicContact CB-CH2 3.62Å; A275-W314 HydrophobicContact CB-CZ2 3.63Å; A275-W314 HydrophobicContact CB-CZ3 3.6Å; A275-W314 WeakPolarHBondContact O-CA 3.41Å; W277-W314 HydrophobicContact CD2-CZ2 4.22Å; W277-W314 AromaticContact CE2-CZ2 3.97Å; W277-W314 HydrophobicContact CE3-CZ2 4.16Å; W277-W314 AromaticContact CH2-CH2 3.85Å; W277-W314 HydrophobicContact CH2-CH2 3.85Å; W277-W314 AromaticContact CH2-CZ2 3.64Å; W277-W314 HydrophobicContact CH2-CZ2 3.64Å; W277-W314 AromaticContact CZ2-CH2 3.74Å; W277-W314 HydrophobicContact CZ2-CH2 3.74Å; W277-W314 AromaticContact CZ2-CZ2 3.7Å; W277-W314 HydrophobicContact CZ2-CZ2 3.7Å; W277-W314 AromaticContact CZ3-CZ2 3.89Å; W277-W314 HydrophobicContact CZ3-CZ2 3.89Å; W277-W314 PolarHBondContact O-NE1 3.06Å; F297-W314 HydrophobicContact CE1-CE3 4.2Å; F297-W314 HydrophobicContact CE1-CH2 4.46Å; F297-W314 AromaticContact CE1-CZ3 3.68Å; F297-W314 HydrophobicContact CE1-CZ3 3.68Å; F297-W314 HydrophobicContact CZ-CE3 4.02Å; F297-W314 AromaticContact CZ-CH2 3.74Å; F297-W314 HydrophobicContact CZ-CH2 3.74Å; F297-W314 AromaticContact CZ-CZ3 3.36Å; F297-W314 HydrophobicContact CZ-CZ3 3.36Å; W314-Y331 VanDerWaalsContact CE2-CB 3.49Å; W314-Y331 AromaticContact CE2-CG 3.86Å; W314-Y331 AromaticContact CH2-CD1 3.7Å; W314-Y331 HydrophobicContact CH2-CD1 3.7Å; W314-Y331 HydrophobicContact CH2-CE1 4.35Å; W314-Y331 HydrophobicContact CH2-CG 4.36Å; W314-Y331 AromaticContact CZ2-CD1 3.4Å; W314-Y331 HydrophobicContact CZ2-CD1 3.4Å; W314-Y331 VanDerWaalsContact CZ2-CD1 3.4Å; W314-Y331 HydrophobicContact CZ2-CE1 4.13Å; W314-Y331 AromaticContact CZ2-CG 3.66Å; W314-Y331 HydrophobicContact CZ2-CG 3.66Å; W314-T332 HydrophobicContact CG-CG2 4.5Å; W314-T337 HydrophobicContact CE3-CG2 3.98Å; W314-L338 PolarHBondContact N-O 2.92Å; W314-S339 WeakPolarHBondContact O-CA 3.28Å; W314-I340 PolarHBondContact O-N 2.81Å
315A98.2Very high96.8Very high0 Ų026.7 Ų26.70%015%0.146CC..EExtended strand (participates in β ladder)trans-60.8142.5170.900000110.1R100 A275 T332 T390 A394R100-A315 HydrophobicContact CB-CB 4.48Å; R100-A315 PolarHBondContact NH1-O 2.72Å; A275-A315 PolarHBondContact O-N 2.77Å; A315-T332 VanDerWaalsContact O-CG2 3.32Å; A315-T332 WeakPolarHBondContact O-CG2 3.41Å; A315-T390 WeakPolarHBondContact CB-O 3.42Å; A315-A394 HydrophobicContact CB-CB 3.96Å
316S96.3Very high96.8Very high0 Ų026.2 Ų26.20%015%0.145CC..  trans-77.1-33.1-174.767.50000114.5C326 I340 S341S316-C326 WeakPolarHBondContact O-CB 3.27Å; S316-I340 WeakPolarHBondContact CB-O 3.42Å; S316-I340 PolarHBondContact N-O 3.47Å; S316-I340 PolarHBondContact OG-O 2.77Å; S316-S341 WeakPolarHBondContact OG-CA 3.45Å
317G95.3Very high96.8Very high0 Ų019.6 Ų19.60%011%0.109CC..  trans136.5149.2-174.500000114.9R100 E354 T390R100-G317 VanDerWaalsContact NE-CA 3.33Å; G317-E354 VanDerWaalsContact C-OE1 3.29Å; G317-E354 VanDerWaalsContact CA-OE1 3.26Å; G317-E354 WeakPolarHBondContact CA-OE1 3.38Å; G317-E354 PolarHBondContact O-N 2.84Å; G317-T390 PolarHBondContact N-OG1 3.32Å; G317-T390 WeakPolarHBondContact O-CG2 3.24Å
318N95Very high96.8Very high20 Ų2017.6 Ų17.611%0.1079%0.088CC..SBendtrans-114.913.9-177.2-74.72.6000114.4R100 D101 D281 G320 Y352 E354 T390R100-N318 PolarHBondContact O-ND2 3.21Å; D101-N318 PolarHBondContact O-ND2 3.37Å; D101-N318 VanDerWaalsContact O-ND2 3.15Å; D281-N318 PolarHBondContact OD2-N 3.13Å; N318-G320 VanDerWaalsContact C-N 3.33Å; N318-G320 PolarHBondContact O-N 3.18Å; N318-Y352 CarbonylContact C-O 3.49Å; N318-Y352 WeakPolarHBondContact CA-O 3.3Å; N318-Y352 VanDerWaalsContact O-O 3.14Å; N318-Y352 WeakPolarHBondContact OD1-CD2 3.38Å; N318-E354 PolarHBondContact N-OE1 3.39Å; N318-E354 VanDerWaalsContact N-OE1 3.16Å; N318-T390 PolarHBondContact OD1-N 3.16Å; N318-T390 PolarHBondContact OD1-OG1 3.25Å
319G94.6Very high96.7Very high0 Ų015.1 Ų15.10%08%0.078CC..  trans-86.711.7-177.600000115.3D281 R321 D322 S323 D324 Y352 E354D281-G319 WeakPolarHBondContact O-CA 3.13Å; G319-R321 VanDerWaalsContact C-N 3.32Å; G319-R321 PolarHBondContact O-N 3.37Å; G319-D322 CarbonylContact O-C 3.01Å; G319-D322 WeakPolarHBondContact O-CA 3.4Å; G319-D322 PolarHBondContact O-N 3.26Å; G319-S323 PolarHBondContact O-N 3.42Å; G319-D324 VanDerWaalsContact O-CB 3.26Å; G319-D324 WeakPolarHBondContact O-CB 3.27Å; G319-D324 PolarHBondContact O-N 2.93Å; G319-Y352 PolarHBondContact N-O 2.93Å; G319-E354 WeakPolarHBondContact CA-OE1 3.43Å; G319-E354 PolarHBondContact N-OE1 2.99Å
320G93.2Very high96.7Very high24 Ų2415.5 Ų15.525%0.2478%0.082CC..G310 helixtrans-53.5-42.2-175.300000114.2N318 D322 S323 W351 Y352N318-G320 VanDerWaalsContact C-N 3.33Å; N318-G320 PolarHBondContact O-N 3.18Å; G320-D322 PolarHBondContact O-N 3.25Å; G320-S323 PolarHBondContact O-N 3.34Å; G320-S323 VanDerWaalsContact O-N 3.16Å; G320-W351 CarbonylContact C-O 3.57Å; G320-Y352 WeakPolarHBondContact CA-O 3.28Å; G320-Y352 PolarHBondContact N-O 3.03Å
321R93.3Very high96.7Very high162 Ų16215.5 Ų15.561%0.6118%0.082SC*.G310 helixtrans-62.5-27175.656.7158.2-170.4-143.6-1113.9G319 S323 W351G319-R321 VanDerWaalsContact C-N 3.32Å; G319-R321 PolarHBondContact O-N 3.37Å; R321-S323 VanDerWaalsContact C-N 3.27Å; R321-W351 HydrophobicContact CB-CE3 3.86Å; R321-W351 HydrophobicContact CB-CZ3 4.06Å; R321-W351 HydrophobicContact CG-CE3 4.07Å; R321-W351 HydrophobicContact CG-CZ3 3.74Å; R321-W351 PolarHBondContact N-O 3.49Å; R321-W351 VanDerWaalsContact N-O 3.15Å
322D94.8Very high96.6Very high40 Ų4015.2 Ų15.221%0.2148%0.08CC..G310 helixtrans-94.19.2-175.7-66.7-57.1000110.9G319 G320 D324 Q549G319-D322 CarbonylContact O-C 3.01Å; G319-D322 WeakPolarHBondContact O-CA 3.4Å; G319-D322 PolarHBondContact O-N 3.26Å; G320-D322 PolarHBondContact O-N 3.25Å; D322-D324 VanDerWaalsContact C-N 3.26Å; D322-Q549 HydrophobicContact CB-CG 4.44Å; D322-Q549 WeakPolarHBondContact O-CG 3.11Å
323S94.7Very high96.4Very high41 Ų4115.7 Ų15.729%0.2878%0.083SC..THydrogen-bonded Turntrans5838.7-172.8-470000111.9G319 G320 R321 R547 N548G319-S323 PolarHBondContact O-N 3.42Å; G320-S323 PolarHBondContact O-N 3.34Å; G320-S323 VanDerWaalsContact O-N 3.16Å; R321-S323 VanDerWaalsContact C-N 3.27Å; S323-R547 WeakPolarHBondContact O-CG 3.48Å; S323-N548 PolarHBondContact OG-ND2 3.48Å
324D96.3Very high96.3Very high12 Ų1216.5 Ų16.56%0.0649%0.088CC..  trans-79.1169.3175.9-146.1-10.3000112.7D281 D282 G283 G319 D322 E354 R547D281-D324 VanDerWaalsContact C-OD2 3.26Å; D281-D324 WeakPolarHBondContact CA-OD2 3.34Å; D282-D324 PolarHBondContact N-OD2 3.41Å; G283-D324 VanDerWaalsContact CA-CG 3.47Å; G283-D324 WeakPolarHBondContact CA-OD2 3.16Å; G283-D324 PolarHBondContact N-OD2 3.43Å; G319-D324 VanDerWaalsContact O-CB 3.26Å; G319-D324 WeakPolarHBondContact O-CB 3.27Å; G319-D324 PolarHBondContact O-N 2.93Å; D322-D324 VanDerWaalsContact C-N 3.26Å; D324-E354 HydrophobicContact CB-CG 4.1Å; D324-R547 IonicContact OD1-CZ 3.27Å; D324-R547 IonicContact OD1-NE 3.83Å; D324-R547 PolarHBondContact OD1-NE 3.35Å; D324-R547 VanDerWaalsContact OD1-NE 3.12Å; D324-R547 IonicContact OD1-NH2 3.04Å; D324-R547 PolarHBondContact OD1-NH2 3.19Å; D324-R547 IonicContact OD2-NH2 2.67Å
325S97.2Very high96.3Very high1 Ų116.6 Ų16.61%0.0079%0.089CC..  trans-146.5126.4178-173.20000111.4N327 C328 E354 A355 P545S325-N327 PolarHBondContact O-N 3.32Å; S325-C328 VanDerWaalsContact O-CB 3.31Å; S325-C328 WeakPolarHBondContact O-CB 3.4Å; S325-C328 PolarHBondContact O-N 3.06Å; S325-E354 PolarHBondContact N-OE2 2.81Å; S325-A355 PolarHBondContact OG-O 3.08Å; S325-P545 WeakPolarHBondContact OG-CD 3.22Å
326C97.3Very high96.3Very high0 Ų019 Ų190%010%0.099CC..G310 helixtrans-60.5-17.4177.644.70000113.6S316 C328 D329 T332 E354 C356S316-C326 WeakPolarHBondContact O-CB 3.27Å; C326-C328 PolarHBondContact O-N 2.77Å; C326-C328 VanDerWaalsContact O-N 3.15Å; C326-D329 WeakPolarHBondContact O-CB 3.19Å; C326-D329 PolarHBondContact O-N 3.45Å; C326-T332 PolarHBondContact O-OG1 2.98Å; C326-E354 WeakPolarHBondContact CA-OE2 3.42Å; C326-E354 HydrophobicContact CB-CB 4.18Å; C326-E354 PolarHBondContact N-OE2 3.27Å; C326-C356 HydrophobicContact CB-CB 4.05Å; C326-C356 WeakPolarHBondContact CB-SG 3.35Å; C326-C356 WeakPolarHBondContact SG-CB 3.04Å; C326-C356 CovalentContact SG-SG 2.01Å; C326-C356 PolarHBondContact SG-SG 2.66Å
327N97.8Very high96.4Very high0 Ų019.3 Ų19.30%010%0.1CC..G310 helixtrans-71.1-7.9171.4-137.8-18.2000114.2S325 N333 C356 S357 L543 W559 F561 M562S325-N327 PolarHBondContact O-N 3.32Å; N327-N333 PolarHBondContact O-ND2 2.89Å; N327-N333 VanDerWaalsContact OD1-CB 3.32Å; N327-N333 WeakPolarHBondContact OD1-CB 3.49Å; N327-C356 HydrophobicContact CB-CB 4.04Å; N327-S357 PolarHBondContact ND2-OG 3.05Å; N327-S357 VanDerWaalsContact ND2-OG 3.1Å; N327-L543 WeakPolarHBondContact CB-O 3.4Å; N327-L543 PolarHBondContact ND2-O 3.2Å; N327-W559 PolarHBondContact O-NE1 2.9Å; N327-F561 HydrophobicContact CB-CD1 4.05Å; N327-F561 WeakPolarHBondContact OD1-CA 3.2Å; N327-M562 PolarHBondContact ND2-O 2.83Å; N327-M562 PolarHBondContact OD1-N 3.06Å
328C97.8Very high96.6Very high4 Ų419.4 Ų19.43%0.02710%0.101CC..G310 helixtrans-95.81.2170.1-64.80000113V286 D287 S325 C326 R547 W559V286-C328 WeakPolarHBondContact CA-O 3.48Å; V286-C328 HydrophobicContact CG2-CB 4.06Å; D287-C328 PolarHBondContact N-O 2.85Å; S325-C328 VanDerWaalsContact O-CB 3.31Å; S325-C328 WeakPolarHBondContact O-CB 3.4Å; S325-C328 PolarHBondContact O-N 3.06Å; C326-C328 PolarHBondContact O-N 2.77Å; C326-C328 VanDerWaalsContact O-N 3.15Å; C328-R547 VanDerWaalsContact CB-NH1 3.3Å; C328-R547 PolarHBondContact SG-NH1 3.49Å; C328-W559 WeakPolarHBondContact O-CZ2 3.35Å
329D97.3Very high96.7Very high5 Ų518.5 Ų18.53%0.02710%0.096CC..BIsolated β-bridgetrans-102114.2169.5173.5-18.2000108.7R100 C326 Y331 T332 N333R100-D329 IonicContact CZ-OD2 3.36Å; R100-D329 VanDerWaalsContact CZ-OD2 3.24Å; R100-D329 IonicContact NH1-OD2 3.73Å; R100-D329 PolarHBondContact NH1-OD2 3.02Å; R100-D329 IonicContact NH2-OD2 2.78Å; R100-D329 PolarHBondContact NH2-OD2 2.95Å; C326-D329 WeakPolarHBondContact O-CB 3.19Å; C326-D329 PolarHBondContact O-N 3.45Å; D329-Y331 PolarHBondContact O-N 2.86Å; D329-Y331 WeakPolarHBondContact OD1-CA 3.26Å; D329-Y331 VanDerWaalsContact OD1-CB 3.3Å; D329-Y331 WeakPolarHBondContact OD1-CB 3.24Å; D329-Y331 WeakPolarHBondContact OD1-CD2 3.41Å; D329-Y331 PolarHBondContact OD1-N 2.77Å; D329-T332 HydrophobicContact CB-CG2 4.42Å; D329-T332 PolarHBondContact O-N 3.05Å; D329-T332 PolarHBondContact O-OG1 3.37Å; D329-T332 PolarHBondContact OD1-N 2.92Å; D329-T332 WeakPolarHBondContact OD2-CG2 3.27Å; D329-N333 VanDerWaalsContact O-CG 3.23Å; D329-N333 PolarHBondContact O-N 3.11Å; D329-N333 PolarHBondContact O-OD1 3.36Å
330G97.3Very high96.9Very high8 Ų818.5 Ų18.58%0.08210%0.096CC..THydrogen-bonded Turntrans-66.2-18.2-178.800000115.5D287 P289 N333D287-G330 PolarHBondContact O-N 3.49Å; P289-G330 VanDerWaalsContact CD-C 3.42Å; P289-G330 WeakPolarHBondContact CD-O 3.44Å; G330-N333 WeakPolarHBondContact CA-OD1 3.35Å; G330-N333 PolarHBondContact O-OD1 3.37Å
331Y98.1Very high97.2Very high0 Ų017.4 Ų17.40%08%0.084CC..THydrogen-bonded Turntrans-77.4-48174.5-55.2-89.1000109.3R97 E259 W277 P279 P289 F297 W314 D329 S334 T337R97-Y331 PolarHBondContact NE-OH 2.84Å; R97-Y331 PolarHBondContact NH2-OH 3.21Å; E259-Y331 PolarHBondContact OE1-OH 2.92Å; E259-Y331 VanDerWaalsContact OE1-OH 3.05Å; E259-Y331 PolarHBondContact OE2-OH 3.47Å; W277-Y331 HydrophobicContact CH2-CD1 4.49Å; W277-Y331 AromaticContact CH2-CE1 3.94Å; W277-Y331 HydrophobicContact CH2-CE1 3.94Å; W277-Y331 HydrophobicContact CZ3-CD1 4.47Å; W277-Y331 AromaticContact CZ3-CE1 3.92Å; W277-Y331 HydrophobicContact CZ3-CE1 3.92Å; W277-Y331 HydrophobicContact CZ3-CE2 4.2Å; W277-Y331 AromaticContact CZ3-CZ 3.79Å; P279-Y331 HydrophobicContact CG-CD2 4.5Å; P279-Y331 HydrophobicContact CG-CE2 4.32Å; P289-Y331 HydrophobicContact CB-CD1 4.21Å; P289-Y331 HydrophobicContact CB-CE1 3.75Å; P289-Y331 HydrophobicContact CG-CD1 4.41Å; P289-Y331 HydrophobicContact CG-CE1 4.38Å; F297-Y331 AromaticContact CE2-CD1 3.86Å; F297-Y331 HydrophobicContact CE2-CD1 3.86Å; F297-Y331 HydrophobicContact CE2-CE1 4.39Å; F297-Y331 HydrophobicContact CZ-CD1 4.01Å; W314-Y331 VanDerWaalsContact CE2-CB 3.49Å; W314-Y331 AromaticContact CE2-CG 3.86Å; W314-Y331 AromaticContact CH2-CD1 3.7Å; W314-Y331 HydrophobicContact CH2-CD1 3.7Å; W314-Y331 HydrophobicContact CH2-CE1 4.35Å; W314-Y331 HydrophobicContact CH2-CG 4.36Å; W314-Y331 AromaticContact CZ2-CD1 3.4Å; W314-Y331 HydrophobicContact CZ2-CD1 3.4Å; W314-Y331 VanDerWaalsContact CZ2-CD1 3.4Å; W314-Y331 HydrophobicContact CZ2-CE1 4.13Å; W314-Y331 AromaticContact CZ2-CG 3.66Å; W314-Y331 HydrophobicContact CZ2-CG 3.66Å; D329-Y331 PolarHBondContact O-N 2.86Å; D329-Y331 WeakPolarHBondContact OD1-CA 3.26Å; D329-Y331 VanDerWaalsContact OD1-CB 3.3Å; D329-Y331 WeakPolarHBondContact OD1-CB 3.24Å; D329-Y331 WeakPolarHBondContact OD1-CD2 3.41Å; D329-Y331 PolarHBondContact OD1-N 2.77Å; Y331-S334 VanDerWaalsContact O-CB 3.23Å; Y331-S334 WeakPolarHBondContact O-CB 3.39Å; Y331-S334 PolarHBondContact O-N 3.24Å; Y331-T337 VanDerWaalsContact O-CG2 3.28Å; Y331-T337 WeakPolarHBondContact O-CG2 3.2Å; Y331-T337 PolarHBondContact O-OG1 2.78Å
332T96.9Very high97.4Very high0 Ų09.7 Ų9.70%06%0.055CC..THydrogen-bonded Turntrans-78.7-21.4-17774.10000114.1W314 A315 C326 D329 S334 S358W314-T332 HydrophobicContact CG-CG2 4.5Å; A315-T332 VanDerWaalsContact O-CG2 3.32Å; A315-T332 WeakPolarHBondContact O-CG2 3.41Å; C326-T332 PolarHBondContact O-OG1 2.98Å; D329-T332 HydrophobicContact CB-CG2 4.42Å; D329-T332 PolarHBondContact O-N 3.05Å; D329-T332 PolarHBondContact O-OG1 3.37Å; D329-T332 PolarHBondContact OD1-N 2.92Å; D329-T332 WeakPolarHBondContact OD2-CG2 3.27Å; T332-S334 VanDerWaalsContact C-N 3.29Å; T332-S358 VanDerWaalsContact O-CB 3.25Å; T332-S358 WeakPolarHBondContact O-CB 3.46Å; T332-S358 PolarHBondContact O-OG 2.98Å
333N95.4Very high97.4Very high11 Ų117.8 Ų7.86%0.0595%0.045CC..THydrogen-bonded Turntrans-90.811.4173.67812.4000113.7N327 D329 G330 W559 A560 M562N327-N333 PolarHBondContact O-ND2 2.89Å; N327-N333 VanDerWaalsContact OD1-CB 3.32Å; N327-N333 WeakPolarHBondContact OD1-CB 3.49Å; D329-N333 VanDerWaalsContact O-CG 3.23Å; D329-N333 PolarHBondContact O-N 3.11Å; D329-N333 PolarHBondContact O-OD1 3.36Å; G330-N333 WeakPolarHBondContact CA-OD1 3.35Å; G330-N333 PolarHBondContact O-OD1 3.37Å; N333-W559 VanDerWaalsContact ND2-CZ2 3.35Å; N333-W559 WeakPolarHBondContact ND2-CZ2 3.44Å; N333-W559 PolarHBondContact ND2-NE1 2.67Å; N333-A560 PolarHBondContact ND2-O 2.68Å; N333-M562 HydrophobicContact CB-CB 4.15Å; N333-M562 WeakPolarHBondContact O-CB 3.18Å; N333-M562 VanDerWaalsContact O-SD 3.36Å
334S97.7Very high97.5Very high17 Ų176 Ų612%0.1193%0.033CC..  trans-81.4136.7173.3-178.60000111.1Y331 T332 Y336 T337Y331-S334 VanDerWaalsContact O-CB 3.23Å; Y331-S334 WeakPolarHBondContact O-CB 3.39Å; Y331-S334 PolarHBondContact O-N 3.24Å; T332-S334 VanDerWaalsContact C-N 3.29Å; S334-Y336 PolarHBondContact O-N 3.39Å; S334-Y336 VanDerWaalsContact O-N 3.17Å; S334-Y336 WeakPolarHBondContact OG-CD2 3.49Å; S334-Y336 PolarHBondContact OG-N 2.92Å; S334-T337 PolarHBondContact O-N 3.14Å; S334-T337 PolarHBondContact O-OG1 2.94Å
335I98.1Very high97.3Very high4 Ų47.6 Ų7.62%0.0214%0.04CC..THydrogen-bonded Turntrans-63.2-21.1173.371.3176.9000111.9T337 W413 Q417 H514 M562 Y597I335-T337 VanDerWaalsContact C-N 3.35Å; I335-W413 WeakPolarHBondContact O-CZ3 3.28Å; I335-Q417 PolarHBondContact O-NE2 3.19Å; I335-Q417 VanDerWaalsContact O-NE2 3.14Å; I335-H514 HydrophobicContact CB-CB 4.28Å; I335-H514 HydrophobicContact CG2-CB 3.58Å; I335-M562 HydrophobicContact CB-SD 4.38Å; I335-M562 HydrophobicContact CG2-SD 3.68Å; I335-Y597 HydrophobicContact CD1-CD1 3.7Å; I335-Y597 HydrophobicContact CD1-CD2 4.48Å; I335-Y597 HydrophobicContact CD1-CE1 3.57Å; I335-Y597 HydrophobicContact CD1-CE2 4.36Å; I335-Y597 HydrophobicContact CD1-CG 4.16Å; I335-Y597 HydrophobicContact CG2-CD2 3.92Å; I335-Y597 HydrophobicContact CG2-CE2 3.82Å; I335-Y597 HydrophobicContact CG2-CG 4.46Å
336Y98.4Very high97.1Very high51 Ų519.3 Ų9.320%0.26%0.058CC..THydrogen-bonded Turntrans-83.8-10.4-174.9-52.7-46.4000113.6F297 Q298 V301 S334 W413F297-Y336 HydrophobicContact CB-CD2 3.78Å; F297-Y336 HydrophobicContact CB-CG 4.38Å; Q298-Y336 HydrophobicContact CG-CE2 3.69Å; V301-Y336 HydrophobicContact CB-CD1 4.25Å; V301-Y336 HydrophobicContact CG1-CD1 3.89Å; V301-Y336 HydrophobicContact CG1-CG 4.05Å; V301-Y336 HydrophobicContact CG2-CD1 3.57Å; V301-Y336 HydrophobicContact CG2-CE1 3.77Å; V301-Y336 HydrophobicContact CG2-CG 4.2Å; S334-Y336 PolarHBondContact O-N 3.39Å; S334-Y336 VanDerWaalsContact O-N 3.17Å; S334-Y336 WeakPolarHBondContact OG-CD2 3.49Å; S334-Y336 PolarHBondContact OG-N 2.92Å; Y336-W413 HydrophobicContact CD1-CH2 4.18Å; Y336-W413 HydrophobicContact CD1-CZ2 4.3Å
337T98.6Very high96.9Very high5 Ų59.4 Ų9.43%0.0316%0.059CC..EExtended strand (participates in β ladder)trans-109.9145.3-176.758.60000111.5F297 F312 W314 Y331 S334 I335 Q417F297-T337 HydrophobicContact CD1-CG2 4.39Å; F297-T337 HydrophobicContact CE1-CG2 3.72Å; F297-T337 HydrophobicContact CZ-CG2 4.03Å; F312-T337 HydrophobicContact CB-CG2 4.12Å; F312-T337 CarbonylContact O-C 3.48Å; F312-T337 WeakPolarHBondContact O-CA 3.5Å; W314-T337 HydrophobicContact CE3-CG2 3.98Å; Y331-T337 VanDerWaalsContact O-CG2 3.28Å; Y331-T337 WeakPolarHBondContact O-CG2 3.2Å; Y331-T337 PolarHBondContact O-OG1 2.78Å; S334-T337 PolarHBondContact O-N 3.14Å; S334-T337 PolarHBondContact O-OG1 2.94Å; I335-T337 VanDerWaalsContact C-N 3.35Å; T337-Q417 PolarHBondContact O-NE2 3.44Å
338L98.5Very high96.8Very high3 Ų316.8 Ų16.82%0.0169%0.086CC..EExtended strand (participates in β ladder)trans-93.194.5168.8-156.7169000107.7F312 W314 I340 L360 M416 V420F312-L338 WeakPolarHBondContact O-CB 3.47Å; F312-L338 PolarHBondContact O-N 2.86Å; W314-L338 PolarHBondContact N-O 2.92Å; L338-I340 HydrophobicContact CD2-CD1 3.12Å; L338-I340 HydrophobicContact CD2-CG1 3.51Å; L338-L360 HydrophobicContact CD2-CB 4.38Å; L338-L360 HydrophobicContact CD2-CD2 4.2Å; L338-L360 HydrophobicContact CG-CD2 3.84Å; L338-M416 HydrophobicContact CD1-CG 4.31Å; L338-V420 HydrophobicContact CD1-CG2 4.12Å
339S98.4Very high96.7Very high1 Ų118.9 Ų18.91%0.00710%0.099CC..EExtended strand (participates in β ladder)trans-74.9121.6178.3-179.60000110.8W314 L360W314-S339 WeakPolarHBondContact O-CA 3.28Å; S339-L360 PolarHBondContact O-N 3.07Å
340I98.7Very high96.6Very high0 Ų018.8 Ų18.80%010%0.099CC..EExtended strand (participates in β ladder)trans-117.1121.6-174.6-65.7-65.7000110.7V313 W314 S316 L338 A361 T363 A397 M452V313-I340 HydrophobicContact CG1-CG1 3.94Å; W314-I340 PolarHBondContact O-N 2.81Å; S316-I340 WeakPolarHBondContact CB-O 3.42Å; S316-I340 PolarHBondContact N-O 3.47Å; S316-I340 PolarHBondContact OG-O 2.77Å; L338-I340 HydrophobicContact CD2-CD1 3.12Å; L338-I340 HydrophobicContact CD2-CG1 3.51Å; I340-A361 WeakPolarHBondContact CA-O 3.42Å; I340-A361 HydrophobicContact CD1-CB 4.04Å; I340-T363 HydrophobicContact CG2-CG2 4.32Å; I340-A397 HydrophobicContact CB-CB 4.37Å; I340-A397 HydrophobicContact CD1-CB 3.75Å; I340-A397 HydrophobicContact CG1-CB 3.56Å; I340-A397 HydrophobicContact CG2-CB 4.09Å; I340-M452 HydrophobicContact CD1-SD 3.61Å
341S97.9Very high96.3Very high0 Ų023.1 Ų23.10%011%0.113CC..EExtended strand (participates in β ladder)trans-95.5-178.4172.470.70000112.6S316 T359 A361 T362 T363 S393 S446S316-S341 WeakPolarHBondContact OG-CA 3.45Å; S341-T359 WeakPolarHBondContact OG-CG2 3.35Å; S341-A361 PolarHBondContact N-O 3.39Å; S341-T362 WeakPolarHBondContact O-CA 3.44Å; S341-T362 PolarHBondContact OG-OG1 3.26Å; S341-T363 PolarHBondContact O-N 2.98Å; S341-T363 VanDerWaalsContact O-N 3.11Å; S341-S393 WeakPolarHBondContact O-CB 3.4Å; S341-S446 VanDerWaalsContact CB-O 3.25Å; S341-S446 WeakPolarHBondContact CB-O 3.34Å; S341-S446 PolarHBondContact OG-O 3.43Å
342S97.4Very high96.1Very high0 Ų023.2 Ų23.20%011%0.113CC..EExtended strand (participates in β ladder)trans-118.6145.7-173.6-62.60000113.1P350 T363 T390 S393S342-P350 WeakPolarHBondContact O-CD 3.44Å; S342-T363 CarbonylContact C-O 3.51Å; S342-T363 WeakPolarHBondContact CA-O 3.42Å; S342-T390 WeakPolarHBondContact OG-CA 3.39Å; S342-T390 WeakPolarHBondContact OG-CG2 3Å; S342-S393 WeakPolarHBondContact CB-OG 3.41Å; S342-S393 WeakPolarHBondContact OG-CB 3.37Å; S342-S393 PolarHBondContact OG-OG 2.86Å
343A96.3Very high96Very high0 Ų023.6 Ų23.60%012%0.116CC..EExtended strand (participates in β ladder)trans-120.4147.8164.900000111.6R348 T362 T363 Y364 S365 L429 F447A343-R348 WeakPolarHBondContact CA-O 3.45Å; A343-T362 HydrophobicContact CB-CG2 3.69Å; A343-T363 PolarHBondContact N-O 3.23Å; A343-Y364 HydrophobicContact CB-CD1 3.99Å; A343-Y364 HydrophobicContact CB-CE1 4.15Å; A343-Y364 WeakPolarHBondContact O-CA 3.02Å; A343-S365 PolarHBondContact O-N 2.71Å; A343-L429 HydrophobicContact CB-CD2 3.62Å; A343-F447 HydrophobicContact CB-CE1 3.84Å; A343-F447 HydrophobicContact CB-CZ 4.44Å
344T95.4Very high96Very high4 Ų423.2 Ų23.23%0.02511%0.114CC..  trans-73171.1172.278.40000111.9G346 G347 R348 P350 Y364T344-G346 PolarHBondContact O-N 2.86Å; T344-G346 VanDerWaalsContact O-N 3.16Å; T344-G346 PolarHBondContact OG1-N 2.99Å; T344-G347 PolarHBondContact O-N 3.16Å; T344-R348 HydrophobicContact CG2-CB 4.27Å; T344-R348 WeakPolarHBondContact CG2-O 3.44Å; T344-R348 PolarHBondContact N-O 2.87Å; T344-R348 PolarHBondContact OG1-N 3Å; T344-P350 HydrophobicContact CG2-CB 4.2Å; T344-P350 HydrophobicContact CG2-CG 3.89Å; T344-Y364 WeakPolarHBondContact O-CD1 3.39Å; T344-Y364 WeakPolarHBondContact O-CE1 3.48Å
345E92.7Very high95.9Very high45 Ų4524.2 Ų24.221%0.2112%0.123CC..THydrogen-bonded Turntrans-49.8-38.3170.8148.4156.1-117.800112.5W145 R149 G347 K372W145-E345 HydrophobicContact CH2-CB 3.91Å; W145-E345 HydrophobicContact CZ2-CB 4.06Å; W145-E345 HydrophobicContact CZ3-CB 4.24Å; R149-E345 IonicContact CZ-OE1 3.83Å; R149-E345 IonicContact NE-OE1 3.13Å; R149-E345 PolarHBondContact NH1-O 3.38Å; R149-E345 IonicContact NH2-OE1 3.15Å; R149-E345 PolarHBondContact NH2-OE1 2.76Å; E345-G347 VanDerWaalsContact C-N 3.32Å; E345-G347 PolarHBondContact O-N 3.44Å; E345-K372 IonicContact OE1-NZ 2.68Å; E345-K372 PolarHBondContact OE1-NZ 3.34Å; E345-K372 WeakPolarHBondContact OE2-CB 3.41Å; E345-K372 WeakPolarHBondContact OE2-CD 3.45Å; E345-K372 VanDerWaalsContact OE2-CG 3.22Å; E345-K372 WeakPolarHBondContact OE2-CG 3.49Å; E345-K372 PolarHBondContact OE2-N 2.9Å; E345-K372 IonicContact OE2-NZ 3.62Å
346G92.1Very high95.8Very high38 Ų3824 Ų2439%0.39212%0.122SC..THydrogen-bonded Turntrans-8711.9177.800000115.4T344 R348T344-G346 PolarHBondContact O-N 2.86Å; T344-G346 VanDerWaalsContact O-N 3.16Å; T344-G346 PolarHBondContact OG1-N 2.99Å; G346-R348 VanDerWaalsContact C-N 3.29Å; G346-R348 PolarHBondContact O-N 3.02Å
347G94.1Very high95.8Very high2 Ų221.6 Ų21.62%0.02111%0.112CC..SBendtrans71.118.4179.700000114.6T344 E345 L429 I430T344-G347 PolarHBondContact O-N 3.16Å; E345-G347 VanDerWaalsContact C-N 3.32Å; E345-G347 PolarHBondContact O-N 3.44Å; G347-L429 CarbonylContact O-C 3.54Å; G347-L429 WeakPolarHBondContact O-CA 3.41Å; G347-I430 PolarHBondContact O-N 3.29Å
348R95.7Very high95.8Very high154 Ų15421.5 Ų21.558%0.58111%0.112SC*.BIsolated β-bridgetrans-90.9164.2177.8-65.1-179177.1133.4-0.8111A343 T344 G346 P350 I430A343-R348 WeakPolarHBondContact CA-O 3.45Å; T344-R348 HydrophobicContact CG2-CB 4.27Å; T344-R348 WeakPolarHBondContact CG2-O 3.44Å; T344-R348 PolarHBondContact N-O 2.87Å; T344-R348 PolarHBondContact OG1-N 3Å; G346-R348 VanDerWaalsContact C-N 3.29Å; G346-R348 PolarHBondContact O-N 3.02Å; R348-P350 WeakPolarHBondContact O-CD 3.44Å; R348-I430 HydrophobicContact CG-CB 4.39Å
349V95.1Very high95.8Very high48 Ų4821.3 Ų21.329%0.29111%0.111SC..PPolyproline II helixtrans-72.6120171.8-174.20000108.5V431 F447V349-V431 HydrophobicContact CG2-CB 3.98Å; V349-V431 HydrophobicContact CG2-CG2 3.72Å; V349-F447 HydrophobicContact CB-CZ 4.33Å; V349-F447 HydrophobicContact CG2-CE1 4Å; V349-F447 HydrophobicContact CG2-CE2 3.8Å; V349-F447 HydrophobicContact CG2-CZ 3.5Å; V349-F447 VanDerWaalsContact CG2-CZ 3.5Å
350P94.8Very high95.8Very high3 Ų321.4 Ų21.42%0.01911%0.111CC..PPolyproline II helixtrans-63.1144.4173-17.229.8000110.6S342 T344 R348 Y352 S353 S366S342-P350 WeakPolarHBondContact O-CD 3.44Å; T344-P350 HydrophobicContact CG2-CB 4.2Å; T344-P350 HydrophobicContact CG2-CG 3.89Å; R348-P350 WeakPolarHBondContact O-CD 3.44Å; P350-Y352 HydrophobicContact CB-CD1 3.94Å; P350-Y352 HydrophobicContact CB-CD2 4.21Å; P350-Y352 HydrophobicContact CB-CE1 3.45Å; P350-Y352 VanDerWaalsContact CB-CE1 3.45Å; P350-Y352 HydrophobicContact CB-CE2 3.74Å; P350-Y352 HydrophobicContact CB-CG 4.29Å; P350-Y352 HydrophobicContact CG-CE1 4.42Å; P350-Y352 HydrophobicContact CG-CE2 4.17Å; P350-Y352 PolarHBondContact O-N 3.44Å; P350-Y352 VanDerWaalsContact O-N 3.07Å; P350-S353 PolarHBondContact O-N 3.29Å; P350-S366 WeakPolarHBondContact CG-O 2.9Å
351W92.9Very high95.8Very high99 Ų9921.4 Ų21.438%0.37511%0.111SC..THydrogen-bonded Turntrans-61.3-21.6-176.162-92.3000114.1F102 G320 R321 G367F102-W351 AromaticContact CD2-CH2 3.72Å; F102-W351 HydrophobicContact CD2-CH2 3.72Å; F102-W351 AromaticContact CD2-CZ2 3.55Å; F102-W351 HydrophobicContact CD2-CZ2 3.55Å; F102-W351 AromaticContact CE2-CH2 3.43Å; F102-W351 HydrophobicContact CE2-CH2 3.43Å; F102-W351 VanDerWaalsContact CE2-CH2 3.43Å; F102-W351 AromaticContact CE2-CZ2 3.15Å; F102-W351 HydrophobicContact CE2-CZ2 3.15Å; F102-W351 HydrophobicContact CZ-CH2 4.43Å; F102-W351 AromaticContact CZ-CZ2 3.78Å; F102-W351 HydrophobicContact CZ-CZ2 3.78Å; G320-W351 CarbonylContact C-O 3.57Å; R321-W351 HydrophobicContact CB-CE3 3.86Å; R321-W351 HydrophobicContact CB-CZ3 4.06Å; R321-W351 HydrophobicContact CG-CE3 4.07Å; R321-W351 HydrophobicContact CG-CZ3 3.74Å; R321-W351 PolarHBondContact N-O 3.49Å; R321-W351 VanDerWaalsContact N-O 3.15Å; W351-G367 PolarHBondContact NE1-O 3.49Å
352Y92.7Very high95.8Very high3 Ų321.4 Ų21.41%0.01211%0.111CC..THydrogen-bonded Turntrans-86.8-23.317655.5-100.6000112.8N318 G319 G320 P350 E354 S365 S366N318-Y352 CarbonylContact C-O 3.49Å; N318-Y352 WeakPolarHBondContact CA-O 3.3Å; N318-Y352 VanDerWaalsContact O-O 3.14Å; N318-Y352 WeakPolarHBondContact OD1-CD2 3.38Å; G319-Y352 PolarHBondContact N-O 2.93Å; G320-Y352 WeakPolarHBondContact CA-O 3.28Å; G320-Y352 PolarHBondContact N-O 3.03Å; P350-Y352 HydrophobicContact CB-CD1 3.94Å; P350-Y352 HydrophobicContact CB-CD2 4.21Å; P350-Y352 HydrophobicContact CB-CE1 3.45Å; P350-Y352 VanDerWaalsContact CB-CE1 3.45Å; P350-Y352 HydrophobicContact CB-CE2 3.74Å; P350-Y352 HydrophobicContact CB-CG 4.29Å; P350-Y352 HydrophobicContact CG-CE1 4.42Å; P350-Y352 HydrophobicContact CG-CE2 4.17Å; P350-Y352 PolarHBondContact O-N 3.44Å; P350-Y352 VanDerWaalsContact O-N 3.07Å; Y352-E354 PolarHBondContact O-N 3.39Å; Y352-S365 WeakPolarHBondContact OH-CB 3.44Å; Y352-S365 PolarHBondContact OH-OG 2.86Å; Y352-S365 VanDerWaalsContact OH-OG 3.13Å; Y352-S366 VanDerWaalsContact CE1-OG 3.3Å; Y352-S366 WeakPolarHBondContact CE1-OG 3.48Å; Y352-S366 PolarHBondContact OH-N 3.11Å; Y352-S366 PolarHBondContact OH-O 3.19Å; Y352-S366 PolarHBondContact OH-OG 2.78Å
353S94.4Very high95.9Very high8 Ų821.4 Ų21.46%0.05611%0.111CC..PPolyproline II helixtrans-66.8129.1-171.2-1690000110.8P350P350-S353 PolarHBondContact O-N 3.29Å
354E95.6Very high95.9Very high3 Ų322 Ų221%0.01411%0.113CC..PPolyproline II helixtrans-79.4132.5174.7-68.2176.1-13900111.4G317 N318 G319 D324 S325 C326 Y352G317-E354 VanDerWaalsContact C-OE1 3.29Å; G317-E354 VanDerWaalsContact CA-OE1 3.26Å; G317-E354 WeakPolarHBondContact CA-OE1 3.38Å; G317-E354 PolarHBondContact O-N 2.84Å; N318-E354 PolarHBondContact N-OE1 3.39Å; N318-E354 VanDerWaalsContact N-OE1 3.16Å; G319-E354 WeakPolarHBondContact CA-OE1 3.43Å; G319-E354 PolarHBondContact N-OE1 2.99Å; D324-E354 HydrophobicContact CB-CG 4.1Å; S325-E354 PolarHBondContact N-OE2 2.81Å; C326-E354 WeakPolarHBondContact CA-OE2 3.42Å; C326-E354 HydrophobicContact CB-CB 4.18Å; C326-E354 PolarHBondContact N-OE2 3.27Å; Y352-E354 PolarHBondContact O-N 3.39Å
355A96Very high95.9Very high37 Ų3721.8 Ų21.831%0.30611%0.112SC..PPolyproline II helixtrans-95127.7173.400000110.2S325 H445S325-A355 PolarHBondContact OG-O 3.08Å; A355-H445 CarbonylContact C-O 3.57Å; A355-H445 VanDerWaalsContact CA-O 3.28Å; A355-H445 WeakPolarHBondContact CA-O 3.33Å; A355-H445 HydrophobicContact CB-CB 4.12Å
356C96.9Very high95.8Very high1 Ų119.7 Ų19.71%0.00710%0.103CC..  trans-159165.1173.572.40000112.3C326 N327 S358 H445C326-C356 HydrophobicContact CB-CB 4.05Å; C326-C356 WeakPolarHBondContact CB-SG 3.35Å; C326-C356 WeakPolarHBondContact SG-CB 3.04Å; C326-C356 CovalentContact SG-SG 2.01Å; C326-C356 PolarHBondContact SG-SG 2.66Å; N327-C356 HydrophobicContact CB-CB 4.04Å; C356-S358 VanDerWaalsContact C-N 3.26Å; C356-S358 PolarHBondContact O-N 3.15Å; C356-S358 PolarHBondContact SG-OG 2.94Å; C356-H445 PolarHBondContact N-O 2.99Å; C356-H445 VanDerWaalsContact O-O 3.05Å
357S98.3Very high95.4Very high0 Ų018.2 Ų18.20%09%0.088CC..THydrogen-bonded Turntrans-78-5.2-176.953.40000114.9N327 T542 L543 M562 T563 T564 H565N327-S357 PolarHBondContact ND2-OG 3.05Å; N327-S357 VanDerWaalsContact ND2-OG 3.1Å; S357-T542 PolarHBondContact OG-O 2.95Å; S357-L543 WeakPolarHBondContact OG-CD2 3.5Å; S357-M562 PolarHBondContact OG-O 2.94Å; S357-T563 CarbonylContact O-C 3.5Å; S357-T563 VanDerWaalsContact O-CA 3.27Å; S357-T563 WeakPolarHBondContact O-CA 3.45Å; S357-T564 PolarHBondContact O-N 3.26Å; S357-T564 PolarHBondContact O-OG1 3.21Å; S357-H565 WeakPolarHBondContact CA-NE2 3.32Å; S357-H565 PolarHBondContact O-CD2 3.48Å
358S97.9Very high94.5Very high2 Ų221 Ų211%0.01411%0.107CC..THydrogen-bonded Turntrans-89.2-14.9176.459.80000113.9T332 C356 L360T332-S358 VanDerWaalsContact O-CB 3.25Å; T332-S358 WeakPolarHBondContact O-CB 3.46Å; T332-S358 PolarHBondContact O-OG 2.98Å; C356-S358 VanDerWaalsContact C-N 3.26Å; C356-S358 PolarHBondContact O-N 3.15Å; C356-S358 PolarHBondContact SG-OG 2.94Å; S358-L360 PolarHBondContact O-N 3.1Å
359T98.5Very high93.5Very high0 Ų020.5 Ų20.50%012%0.116CC..  trans-58.3125.2174.6-59.70000110.5S341 G448 T564S341-T359 WeakPolarHBondContact OG-CG2 3.35Å; T359-G448 WeakPolarHBondContact O-CA 3.47Å; T359-T564 PolarHBondContact O-OG1 2.95Å
360L98.6Very high92.8Very high3 Ų325.7 Ų25.72%0.01614%0.142CC..  trans-92.9-42.2-179.5-163.172.2000111.7L338 S339 S358 Q417 V420 V421 Y449 T564 W567L338-L360 HydrophobicContact CD2-CB 4.38Å; L338-L360 HydrophobicContact CD2-CD2 4.2Å; L338-L360 HydrophobicContact CG-CD2 3.84Å; S339-L360 PolarHBondContact O-N 3.07Å; S358-L360 PolarHBondContact O-N 3.1Å; L360-Q417 HydrophobicContact CD2-CB 3.87Å; L360-Q417 HydrophobicContact CD2-CG 3.86Å; L360-V420 HydrophobicContact CD2-CB 4.34Å; L360-V420 HydrophobicContact CD2-CG1 4.05Å; L360-V420 HydrophobicContact CG-CG1 4.31Å; L360-V421 HydrophobicContact CD1-CG2 3.55Å; L360-V421 HydrophobicContact CD2-CG2 4.35Å; L360-V421 HydrophobicContact CG-CG2 4Å; L360-Y449 HydrophobicContact CD1-CD2 4.43Å; L360-Y449 HydrophobicContact CD1-CE2 4.46Å; L360-Y449 WeakPolarHBondContact O-CD2 3.3Å; L360-Y449 PolarHBondContact O-N 3.07Å; L360-T564 HydrophobicContact CD1-CG2 3.88Å; L360-W567 HydrophobicContact CD1-CE3 4.13Å; L360-W567 HydrophobicContact CD1-CZ3 3.95Å
361A98.7Very high92.4Very high0 Ų027 Ų270%015%0.149CC..EExtended strand (participates in β ladder)trans-155.6177.8-177.800000111.7I340 S341 V420 M452I340-A361 WeakPolarHBondContact CA-O 3.42Å; I340-A361 HydrophobicContact CD1-CB 4.04Å; S341-A361 PolarHBondContact N-O 3.39Å; A361-V420 HydrophobicContact CB-CG1 3.45Å; A361-V420 VanDerWaalsContact CB-CG1 3.45Å; A361-M452 HydrophobicContact CB-CG 3.85Å
362T98.5Very high92.4Very high0 Ų027.6 Ų27.60%015%0.154CC..EExtended strand (participates in β ladder)trans-125147.2-177.9-55.40000111S341 A343 F447 G450 L451 M452S341-T362 WeakPolarHBondContact O-CA 3.44Å; S341-T362 PolarHBondContact OG-OG1 3.26Å; A343-T362 HydrophobicContact CB-CG2 3.69Å; T362-F447 HydrophobicContact CG2-CD1 3.77Å; T362-F447 HydrophobicContact CG2-CE1 4.26Å; T362-F447 WeakPolarHBondContact OG1-CA 3.45Å; T362-F447 WeakPolarHBondContact OG1-CB 3.42Å; T362-F447 WeakPolarHBondContact OG1-CD1 3.31Å; T362-F447 PolarHBondContact OG1-O 3.5Å; T362-G450 PolarHBondContact N-O 3.27Å; T362-L451 CarbonylContact O-C 3.58Å; T362-L451 WeakPolarHBondContact O-CA 3.43Å; T362-M452 PolarHBondContact O-N 3.48Å
363T98.4Very high92.5Very high0 Ų029.3 Ų29.30%016%0.162CC..EExtended strand (participates in β ladder)trans-126.5171.6159.755.40000109.7H155 I340 S341 S342 A343 S393 L396 A397 I400 M452H155-T363 WeakPolarHBondContact NE2-CA 3.35Å; H155-T363 VanDerWaalsContact NE2-CB 3.29Å; H155-T363 WeakPolarHBondContact NE2-CB 3.38Å; I340-T363 HydrophobicContact CG2-CG2 4.32Å; S341-T363 PolarHBondContact O-N 2.98Å; S341-T363 VanDerWaalsContact O-N 3.11Å; S342-T363 CarbonylContact C-O 3.51Å; S342-T363 WeakPolarHBondContact CA-O 3.42Å; A343-T363 PolarHBondContact N-O 3.23Å; T363-S393 PolarHBondContact O-OG 3.45Å; T363-S393 WeakPolarHBondContact OG1-CA 3.06Å; T363-S393 WeakPolarHBondContact OG1-CB 3.4Å; T363-S393 PolarHBondContact OG1-O 2.9Å; T363-S393 PolarHBondContact OG1-OG 3.01Å; T363-L396 HydrophobicContact CG2-CB 4.32Å; T363-A397 HydrophobicContact CG2-CB 3.9Å; T363-I400 HydrophobicContact CG2-CD1 4.31Å; T363-M452 HydrophobicContact CG2-CB 4.12Å; T363-M452 HydrophobicContact CG2-CG 4.1Å; T363-M452 HydrophobicContact CG2-SD 3.73Å
364Y97.2Very high92.6Very high11 Ų1128.9 Ų28.94%0.04316%0.16CC..EExtended strand (participates in β ladder)trans-71.2154.1177.1-69.5-61.3000112.6W145 Y153 H155 A343 T344 S393 L396 L451W145-Y364 AromaticContact CH2-CD1 3.91Å; W145-Y364 HydrophobicContact CH2-CD1 3.91Å; W145-Y364 AromaticContact CH2-CG 3.81Å; W145-Y364 HydrophobicContact CH2-CG 3.81Å; W145-Y364 AromaticContact CZ3-CD1 3.64Å; W145-Y364 HydrophobicContact CZ3-CD1 3.64Å; W145-Y364 AromaticContact CZ3-CD2 3.83Å; W145-Y364 HydrophobicContact CZ3-CD2 3.83Å; W145-Y364 HydrophobicContact CZ3-CE1 4.21Å; W145-Y364 HydrophobicContact CZ3-CE2 4.38Å; W145-Y364 AromaticContact CZ3-CG 3.45Å; W145-Y364 HydrophobicContact CZ3-CG 3.45Å; W145-Y364 VanDerWaalsContact CZ3-CG 3.45Å; Y153-Y364 WeakPolarHBondContact O-CE2 3.3Å; Y153-Y364 PolarHBondContact O-OH 2.9Å; H155-Y364 AromaticContact CE1-CD2 3.38Å; H155-Y364 WeakPolarHBondContact CE1-CD2 3.43Å; H155-Y364 AromaticContact CE1-CG 3.94Å; H155-Y364 PolarHBondContact CE1-N 3.35Å; H155-Y364 AromaticContact ND1-CD2 3.83Å; H155-Y364 AromaticContact NE2-CD2 3.61Å; H155-Y364 PolarHBondContact NE2-N 3.13Å; A343-Y364 HydrophobicContact CB-CD1 3.99Å; A343-Y364 HydrophobicContact CB-CE1 4.15Å; A343-Y364 WeakPolarHBondContact O-CA 3.02Å; T344-Y364 WeakPolarHBondContact O-CD1 3.39Å; T344-Y364 WeakPolarHBondContact O-CE1 3.48Å; Y364-S393 PolarHBondContact O-OG 2.86Å; Y364-S393 VanDerWaalsContact O-OG 3.11Å; Y364-L396 WeakPolarHBondContact O-CD1 3.36Å; Y364-L451 HydrophobicContact CD1-CD1 4.38Å; Y364-L451 HydrophobicContact CD2-CD1 3.99Å; Y364-L451 HydrophobicContact CE1-CD1 4.18Å; Y364-L451 HydrophobicContact CE2-CD1 3.75Å; Y364-L451 HydrophobicContact CE2-CD2 3.55Å; Y364-L451 HydrophobicContact CE2-CG 4.28Å; Y364-L451 HydrophobicContact CG-CD1 4.28Å; Y364-L451 WeakPolarHBondContact OH-CD2 3.15Å
365S95.7Very high92.7Very high0 Ų029 Ų290%016%0.16CC..  trans-148.1-135.1166.3-173.80000108.5W145 A343 Y352 G389 S393W145-S365 WeakPolarHBondContact CZ2-O 3.39Å; A343-S365 PolarHBondContact O-N 2.71Å; Y352-S365 WeakPolarHBondContact OH-CB 3.44Å; Y352-S365 PolarHBondContact OH-OG 2.86Å; Y352-S365 VanDerWaalsContact OH-OG 3.13Å; S365-G389 WeakPolarHBondContact CB-O 3.49Å; S365-G389 PolarHBondContact OG-N 3.39Å; S365-G389 PolarHBondContact OG-O 2.85Å; S365-S393 WeakPolarHBondContact CB-OG 3.34Å
366S90.7Very high92.8Very high2 Ų227.2 Ų27.21%0.01415%0.145CC..  trans-100.3-178.4173.870.10000112.3P350 Y352 T388P350-S366 WeakPolarHBondContact CG-O 2.9Å; Y352-S366 VanDerWaalsContact CE1-OG 3.3Å; Y352-S366 WeakPolarHBondContact CE1-OG 3.48Å; Y352-S366 PolarHBondContact OH-N 3.11Å; Y352-S366 PolarHBondContact OH-O 3.19Å; Y352-S366 PolarHBondContact OH-OG 2.78Å; S366-T388 VanDerWaalsContact CB-OG1 3.24Å; S366-T388 WeakPolarHBondContact CB-OG1 3.12Å; S366-T388 WeakPolarHBondContact OG-CB 3.24Å; S366-T388 PolarHBondContact OG-OG1 2.85Å
367G81.9Confident92.9Very high7 Ų727.1 Ų27.17%0.07215%0.145CC..  trans-145.2-125.3174.800000114.1W351 D371W351-G367 PolarHBondContact NE1-O 3.49Å; G367-D371 WeakPolarHBondContact CA-OD2 3.4Å
368S76.6Confident92.8Very high60 Ų6028.2 Ų28.242%0.4215%0.151SC..SBendtrans-68170.7171.667.30000111.3D370 D371S368-D370 PolarHBondContact O-N 2.76Å; S368-D371 PolarHBondContact N-OD2 3.01Å; S368-D371 PolarHBondContact O-N 2.9Å; S368-D371 PolarHBondContact OG-OD2 3.37Å
369N73.1Confident92.8Very high144 Ų14428.6 Ų28.677%0.7715%0.153SC*.THydrogen-bonded Turntrans-57.6-24.7-174.4-68.5-18.9000114.4
370D80.8Confident92.7Very high156 Ų15634.6 Ų34.683%0.83418%0.175SC*.THydrogen-bonded Turntrans-95.7-9.8-178.7-58-40.8000113.1S368S368-D370 PolarHBondContact O-N 2.76Å
371D86.5Confident92.7Very high32 Ų3238.7 Ų38.717%0.17119%0.194CC..SBendtrans-75.8137.8177.6-71.4-52.7000110G367 S368G367-D371 WeakPolarHBondContact CA-OD2 3.4Å; S368-D371 PolarHBondContact N-OD2 3.01Å; S368-D371 PolarHBondContact O-N 2.9Å; S368-D371 PolarHBondContact OG-OD2 3.37Å
372K92.3Very high92.6Very high111 Ų11139.1 Ų39.148%0.48320%0.199SC..  trans-61.7149.4172.2-66.1173.8-161.8137.20110.7W145 E345W145-K372 HydrophobicContact CG-CD 4.24Å; W145-K372 HydrophobicContact CZ2-CB 4.45Å; E345-K372 IonicContact OE1-NZ 2.68Å; E345-K372 PolarHBondContact OE1-NZ 3.34Å; E345-K372 WeakPolarHBondContact OE2-CB 3.41Å; E345-K372 WeakPolarHBondContact OE2-CD 3.45Å; E345-K372 VanDerWaalsContact OE2-CG 3.22Å; E345-K372 WeakPolarHBondContact OE2-CG 3.49Å; E345-K372 PolarHBondContact OE2-N 2.9Å; E345-K372 IonicContact OE2-NZ 3.62Å
373M95.1Very high92.6Very high38 Ų3841.8 Ų41.819%0.18722%0.216CC..  trans-105.7-177.7176.9-48.6-175.1-177.100110.2W145 Y386 H387 T388W145-M373 PolarHBondContact NE1-O 2.78Å; W145-M373 VanDerWaalsContact NE1-O 3.1Å; M373-Y386 HydrophobicContact SD-CD1 4.08Å; M373-H387 WeakPolarHBondContact CB-O 3.49Å; M373-T388 HydrophobicContact SD-CG2 4.49Å
374I96.9Very high92.5Very high0 Ų042.3 Ų42.30%022%0.22CC..EExtended strand (participates in β ladder)trans-83135.6178.2-55.9-55.7000109.8W145 Y146 E224 S385 H387 A392 L396W145-I374 HydrophobicContact CZ2-CD1 4.15Å; Y146-I374 HydrophobicContact CD1-CD1 3.45Å; Y146-I374 VanDerWaalsContact CD1-CD1 3.45Å; Y146-I374 HydrophobicContact CD2-CD1 4.28Å; Y146-I374 HydrophobicContact CE1-CB 4.41Å; Y146-I374 HydrophobicContact CE1-CD1 3.84Å; Y146-I374 HydrophobicContact CE1-CG2 3.87Å; Y146-I374 HydrophobicContact CE2-CG2 4.28Å; Y146-I374 HydrophobicContact CG-CD1 3.72Å; E224-I374 HydrophobicContact CG-CG2 4.09Å; E224-I374 WeakPolarHBondContact OE2-CG2 3.38Å; I374-S385 CarbonylContact O-C 3.57Å; I374-H387 HydrophobicContact CB-CB 4.43Å; I374-H387 WeakPolarHBondContact CB-O 3.49Å; I374-H387 PolarHBondContact N-O 3.32Å; I374-H387 WeakPolarHBondContact O-CB 3.5Å; I374-H387 PolarHBondContact O-N 3.1Å; I374-A392 HydrophobicContact CB-CB 3.91Å; I374-A392 HydrophobicContact CG1-CB 3.58Å; I374-A392 HydrophobicContact CG2-CB 4.36Å; I374-L396 HydrophobicContact CD1-CD1 4.13Å; I374-L396 HydrophobicContact CG1-CD1 4.38Å
375V97.5Very high92.4Very high4 Ų443.6 Ų43.62%0.02423%0.231CC..EExtended strand (participates in β ladder)trans-102126.7-179-166.50000108.2E140 K143 M144 Y146 I235 T384E140-V375 HydrophobicContact CB-CG1 3.73Å; E140-V375 HydrophobicContact CG-CG1 4.05Å; K143-V375 HydrophobicContact CB-CG2 3.87Å; M144-V375 HydrophobicContact CG-CB 4.39Å; Y146-V375 PolarHBondContact OH-O 3Å; I235-V375 HydrophobicContact CG2-CB 4.3Å; I235-V375 HydrophobicContact CG2-CG1 3.82Å; V375-T384 CarbonylContact C-O 3.59Å; V375-T384 WeakPolarHBondContact CA-O 3.38Å; V375-T384 WeakPolarHBondContact CG1-O 3.41Å
376T98.4Very high92.3Very high0 Ų049.5 Ų49.50%025%0.254CS..EExtended strand (participates in β ladder)trans-157.8179.8-175.6-171.20000112.2R220 E224 C383 T384 H387R220-T376 HydrophobicContact CB-CG2 3.66Å; R220-T376 HydrophobicContact CG-CG2 3.94Å; R220-T376 WeakPolarHBondContact O-CG2 3.27Å; R220-T376 PolarHBondContact O-OG1 2.68Å; E224-T376 HydrophobicContact CG-CG2 4.25Å; E224-T376 PolarHBondContact N-OG1 2.87Å; T376-C383 CarbonylContact O-C 3.53Å; T376-C383 WeakPolarHBondContact O-CA 3.27Å; T376-T384 HydrophobicContact CG2-CG2 3.9Å; T376-T384 PolarHBondContact N-O 2.87Å; T376-T384 PolarHBondContact O-N 3.43Å; T376-H387 HydrophobicContact CG2-CB 3.73Å
377T98.5Very high92.5Very high0 Ų049.5 Ų49.50%025%0.253CS..EExtended strand (participates in β ladder)trans-63.9159.3172.250.30000111.9D185 I186 T219 R220 G223 A227 I235 G382D185-T377 HydrophobicContact CB-CG2 4Å; I186-T377 HydrophobicContact CD1-CG2 4.27Å; I186-T377 HydrophobicContact CG1-CG2 4.21Å; T219-T377 PolarHBondContact O-OG1 3.32Å; R220-T377 WeakPolarHBondContact CA-O 3.39Å; R220-T377 WeakPolarHBondContact CG-O 3.16Å; G223-T377 VanDerWaalsContact CA-OG1 3.23Å; G223-T377 WeakPolarHBondContact CA-OG1 3.44Å; G223-T377 PolarHBondContact N-OG1 2.79Å; A227-T377 HydrophobicContact CB-CG2 4.42Å; I235-T377 HydrophobicContact CG1-CG2 4.35Å; T377-G382 CarbonylContact C-O 3.57Å
378D97.9Very high93.1Very high23 Ų2349.5 Ų49.512%0.12325%0.252CS..EExtended strand (participates in β ladder)trans-146.9168.5178.9-152.3-8.1000109.8H183 R216 R220 G382 T384H183-D378 PolarHBondContact CD2-O 3.25Å; R216-D378 WeakPolarHBondContact CB-OD1 3.36Å; R220-D378 IonicContact CZ-OD1 3.61Å; R220-D378 IonicContact CZ-OD2 3.12Å; R220-D378 IonicContact NE-OD1 2.91Å; R220-D378 PolarHBondContact NE-OD1 2.91Å; R220-D378 VanDerWaalsContact NE-OD1 3.08Å; R220-D378 IonicContact NE-OD2 3.45Å; R220-D378 PolarHBondContact NE-OD2 3.29Å; R220-D378 IonicContact NH2-OD1 2.69Å; R220-D378 IonicContact NH2-OD2 3.39Å; R220-D378 PolarHBondContact NH2-OD2 3.04Å; D378-G382 PolarHBondContact N-O 2.89Å; D378-G382 PolarHBondContact O-N 3.46Å; D378-T384 HydrophobicContact CB-CG2 4.45Å; D378-T384 WeakPolarHBondContact OD2-CB 3.31Å
379L97.4Very high93.9Very high9 Ų946.6 Ų46.65%0.04723%0.232CC..THydrogen-bonded Turntrans-58.8158.1-180-63.5-178.2000113.1E180 P207 Y209 N213 R216 H381E180-L379 HydrophobicContact CB-CD2 4.17Å; P207-L379 HydrophobicContact CB-CD2 4.37Å; P207-L379 HydrophobicContact CG-CD2 3.49Å; P207-L379 VanDerWaalsContact CG-CD2 3.49Å; Y209-L379 HydrophobicContact CE1-CB 4.39Å; Y209-L379 HydrophobicContact CE1-CD2 4.38Å; N213-L379 HydrophobicContact CB-CD1 4.11Å; R216-L379 HydrophobicContact CB-CD1 3.7Å; R216-L379 HydrophobicContact CB-CG 3.59Å; L379-H381 VanDerWaalsContact C-N 3.31Å
380R96.7Very high94.9Very high127 Ų12739.8 Ų39.848%0.47920%0.195SC..THydrogen-bonded Turntrans63.638.5177.5-49.7174.4-170.1-82.90.6111.5E180 Y209 E210 N213 G382E180-R380 VanDerWaalsContact CD-N 3.29Å; E180-R380 WeakPolarHBondContact OE1-CA 3.32Å; E180-R380 PolarHBondContact OE1-N 3.29Å; E180-R380 PolarHBondContact OE2-N 2.76Å; Y209-R380 HydrophobicContact CD1-CG 4.25Å; Y209-R380 HydrophobicContact CE1-CG 4.17Å; E210-R380 PolarHBondContact O-NH2 3.16Å; E210-R380 VanDerWaalsContact O-NH2 3.1Å; N213-R380 PolarHBondContact OD1-NE 3.43Å; N213-R380 PolarHBondContact OD1-NH2 2.61Å; R380-G382 VanDerWaalsContact C-N 3.27Å; R380-G382 PolarHBondContact O-N 3.31Å
381H97.3Very high95.6Very high89 Ų8932.3 Ų32.341%0.41216%0.156SC..THydrogen-bonded Turntrans6135.8179.2-48.9168.8000112.7E180 S182 H183 P184 L379E180-H381 IonicContact OE2-CD2 3.42Å; E180-H381 PolarHBondContact OE2-CD2 2.92Å; E180-H381 PolarHBondContact OE2-N 2.98Å; S182-H381 PolarHBondContact O-NE2 3.24Å; S182-H381 PolarHBondContact OG-NE2 3.01Å; H183-H381 VanDerWaalsContact CD2-CA 3.43Å; H183-H381 WeakPolarHBondContact CD2-CA 3.48Å; P184-H381 HydrophobicContact CG-CB 4.43Å; L379-H381 VanDerWaalsContact C-N 3.31Å
382G97.5Very high96.2Very high9 Ų930.8 Ų30.89%0.09315%0.147CC..EExtended strand (participates in β ladder)trans-105.6177.6-175.500000113.4H183 T377 D378 R380H183-G382 PolarHBondContact NE2-N 2.78Å; H183-G382 PolarHBondContact NE2-O 2.97Å; T377-G382 CarbonylContact C-O 3.57Å; D378-G382 PolarHBondContact N-O 2.89Å; D378-G382 PolarHBondContact O-N 3.46Å; R380-G382 VanDerWaalsContact C-N 3.27Å; R380-G382 PolarHBondContact O-N 3.31Å
383C97.7Very high96.5Very high55 Ų5525.5 Ų25.537%0.37212%0.124SC..EExtended strand (participates in β ladder)trans-125.8159.1168.4520000110.7E140 C234 T376E140-C383 HydrophobicContact CG-CB 4.49Å; C234-C383 HydrophobicContact CB-CB 3.75Å; C234-C383 VanDerWaalsContact SG-CB 3.58Å; T376-C383 CarbonylContact O-C 3.53Å; T376-C383 WeakPolarHBondContact O-CA 3.27Å
384T96.6Very high96.6Very high11 Ų1123.7 Ų23.77%0.06712%0.115CC..EExtended strand (participates in β ladder)trans-133.8143.3175.2-164.50000110.8R220 V375 T376 D378 Y386 H387R220-T384 HydrophobicContact CG-CG2 4.1Å; R220-T384 PolarHBondContact NH2-OG1 3.02Å; V375-T384 CarbonylContact C-O 3.59Å; V375-T384 WeakPolarHBondContact CA-O 3.38Å; V375-T384 WeakPolarHBondContact CG1-O 3.41Å; T376-T384 HydrophobicContact CG2-CG2 3.9Å; T376-T384 PolarHBondContact N-O 2.87Å; T376-T384 PolarHBondContact O-N 3.43Å; D378-T384 HydrophobicContact CB-CG2 4.45Å; D378-T384 WeakPolarHBondContact OD2-CB 3.31Å; T384-Y386 PolarHBondContact OG1-N 2.99Å; T384-H387 HydrophobicContact CG2-CB 4.08Å
385S95.1Very high96.7Very high39 Ų3923.7 Ų23.727%0.27312%0.115SC..EExtended strand (participates in β ladder)trans-105.217.1168.3640000112.2I374I374-S385 CarbonylContact O-C 3.57Å
386Y93.1Very high96.8Very high123 Ų12323.5 Ų23.548%0.48211%0.114SC..EExtended strand (participates in β ladder)trans-125.826.8-171-58.4-78000112.2L111 M373 T384L111-Y386 HydrophobicContact CD1-CE2 4.29Å; M373-Y386 HydrophobicContact SD-CD1 4.08Å; T384-Y386 PolarHBondContact OG1-N 2.99Å
387H95.2Very high96.8Very high2 Ų223.5 Ų23.51%0.00911%0.114CC..EExtended strand (participates in β ladder)trans-86.3138.5174.5-169.954.1000111E224 M373 I374 T376 T384 S391 A392E224-H387 IonicContact OE1-CD2 2.79Å; E224-H387 PolarHBondContact OE1-CD2 3.47Å; E224-H387 IonicContact OE1-NE2 2.9Å; E224-H387 PolarHBondContact OE1-NE2 2.76Å; E224-H387 IonicContact OE2-CD2 3.17Å; M373-H387 WeakPolarHBondContact CB-O 3.49Å; I374-H387 HydrophobicContact CB-CB 4.43Å; I374-H387 WeakPolarHBondContact CB-O 3.49Å; I374-H387 PolarHBondContact N-O 3.32Å; I374-H387 WeakPolarHBondContact O-CB 3.5Å; I374-H387 PolarHBondContact O-N 3.1Å; T376-H387 HydrophobicContact CG2-CB 3.73Å; T384-H387 HydrophobicContact CG2-CB 4.08Å; H387-S391 PolarHBondContact NE2-O 2.93Å; H387-A392 VanDerWaalsContact CD2-CB 3.48Å; H387-A392 WeakPolarHBondContact CD2-CB 3.31Å
388T94Very high96.8Very high7 Ų723.5 Ų23.54%0.04311%0.114CC..  trans-165170.6-154.4169.40000111.3F102 S366 M373F102-T388 HydrophobicContact CB-CG2 3.38Å; F102-T388 HydrophobicContact CD1-CG2 4.28Å; F102-T388 HydrophobicContact CG-CG2 4.34Å; S366-T388 VanDerWaalsContact CB-OG1 3.24Å; S366-T388 WeakPolarHBondContact CB-OG1 3.12Å; S366-T388 WeakPolarHBondContact OG-CB 3.24Å; S366-T388 PolarHBondContact OG-OG1 2.85Å; M373-T388 HydrophobicContact SD-CG2 4.49Å
389G93.8Very high96.9Very high0 Ų022.4 Ų22.40%011%0.108CC..SBendtrans85.4176.3-176.800000110.9S365 S391 A392S365-G389 WeakPolarHBondContact CB-O 3.49Å; S365-G389 PolarHBondContact OG-N 3.39Å; S365-G389 PolarHBondContact OG-O 2.85Å; G389-S391 PolarHBondContact O-N 2.94Å; G389-S391 VanDerWaalsContact O-N 3.08Å; G389-A392 PolarHBondContact O-N 3.45Å
390T95.7Very high97Very high0 Ų022 Ų220%011%0.106CC..Hα-helixtrans-61.3-15.1170.751.20000112.3R100 A315 G317 N318 S342 A392 S393 A394R100-T390 WeakPolarHBondContact CB-OG1 3.32Å; A315-T390 WeakPolarHBondContact CB-O 3.42Å; G317-T390 PolarHBondContact N-OG1 3.32Å; G317-T390 WeakPolarHBondContact O-CG2 3.24Å; N318-T390 PolarHBondContact OD1-N 3.16Å; N318-T390 PolarHBondContact OD1-OG1 3.25Å; S342-T390 WeakPolarHBondContact OG-CA 3.39Å; S342-T390 WeakPolarHBondContact OG-CG2 3Å; T390-A392 VanDerWaalsContact C-N 3.32Å; T390-A392 PolarHBondContact O-N 3.16Å; T390-S393 WeakPolarHBondContact O-CB 3.5Å; T390-S393 PolarHBondContact O-N 2.88Å; T390-A394 PolarHBondContact O-N 2.8Å
391S95.6Very high97.1Very high0 Ų016 Ų160%08%0.083CC..Hα-helixtrans-61.8-25.7168.1-72.40000117R100 D101 H217 S276 H387 G389 P395R100-S391 VanDerWaalsContact CA-OG 3.31Å; R100-S391 WeakPolarHBondContact CA-OG 3Å; R100-S391 WeakPolarHBondContact CB-OG 3.39Å; R100-S391 PolarHBondContact N-OG 2.86Å; R100-S391 VanDerWaalsContact O-CB 3.25Å; R100-S391 WeakPolarHBondContact O-CB 3.34Å; R100-S391 PolarHBondContact O-N 2.78Å; R100-S391 PolarHBondContact O-OG 2.87Å; D101-S391 PolarHBondContact N-OG 3.15Å; H217-S391 PolarHBondContact CE1-OG 3.24Å; H217-S391 WeakPolarHBondContact NE2-CB 3.34Å; H217-S391 PolarHBondContact NE2-OG 2.86Å; S276-S391 WeakPolarHBondContact CB-OG 3.39Å; S276-S391 PolarHBondContact O-OG 3.03Å; H387-S391 PolarHBondContact NE2-O 2.93Å; G389-S391 PolarHBondContact O-N 2.94Å; G389-S391 VanDerWaalsContact O-N 3.08Å; S391-P395 WeakPolarHBondContact O-CD 3.45Å; S391-P395 WeakPolarHBondContact O-CG 3.41Å
392A97.5Very high97.1Very high0 Ų011.7 Ų11.70%06%0.064CC..Hα-helixtrans-83.5-29.5169.700000110.4E224 I374 H387 G389 T390 P395 L396E224-A392 WeakPolarHBondContact OE2-CA 3.37Å; I374-A392 HydrophobicContact CB-CB 3.91Å; I374-A392 HydrophobicContact CG1-CB 3.58Å; I374-A392 HydrophobicContact CG2-CB 4.36Å; H387-A392 VanDerWaalsContact CD2-CB 3.48Å; H387-A392 WeakPolarHBondContact CD2-CB 3.31Å; G389-A392 PolarHBondContact O-N 3.45Å; T390-A392 VanDerWaalsContact C-N 3.32Å; T390-A392 PolarHBondContact O-N 3.16Å; A392-P395 WeakPolarHBondContact O-CD 3.44Å; A392-P395 WeakPolarHBondContact O-CG 3.11Å; A392-L396 WeakPolarHBondContact O-CD1 2.95Å; A392-L396 WeakPolarHBondContact O-CG 3.46Å; A392-L396 PolarHBondContact O-N 2.98Å
393S98.4Very high97.2Very high0 Ų011.3 Ų11.30%06%0.059CC..Hα-helixtrans-70.8-44.7-176.9-65.90000113.7S341 S342 T363 Y364 S365 T390 L396 A397S341-S393 WeakPolarHBondContact O-CB 3.4Å; S342-S393 WeakPolarHBondContact CB-OG 3.41Å; S342-S393 WeakPolarHBondContact OG-CB 3.37Å; S342-S393 PolarHBondContact OG-OG 2.86Å; T363-S393 PolarHBondContact O-OG 3.45Å; T363-S393 WeakPolarHBondContact OG1-CA 3.06Å; T363-S393 WeakPolarHBondContact OG1-CB 3.4Å; T363-S393 PolarHBondContact OG1-O 2.9Å; T363-S393 PolarHBondContact OG1-OG 3.01Å; Y364-S393 PolarHBondContact O-OG 2.86Å; Y364-S393 VanDerWaalsContact O-OG 3.11Å; S365-S393 WeakPolarHBondContact CB-OG 3.34Å; T390-S393 WeakPolarHBondContact O-CB 3.5Å; T390-S393 PolarHBondContact O-N 2.88Å; S393-L396 PolarHBondContact O-N 3.34Å; S393-A397 PolarHBondContact O-N 2.69Å
394A98.6Very high97.3Very high0 Ų08.7 Ų8.70%04%0.042CC..Hα-helixtrans-59.4-50178.900000114.4V313 A315 T390 L396 A397 A398V313-A394 HydrophobicContact CG1-CB 4.25Å; V313-A394 WeakPolarHBondContact CG1-O 3.25Å; A315-A394 HydrophobicContact CB-CB 3.96Å; T390-A394 PolarHBondContact O-N 2.8Å; A394-L396 PolarHBondContact O-N 2.94Å; A394-A397 WeakPolarHBondContact O-CB 3.32Å; A394-A397 PolarHBondContact O-N 2.97Å; A394-A397 VanDerWaalsContact O-N 3.15Å; A394-A398 PolarHBondContact O-N 3.25Å
395P98.8Very high97.4Very high0 Ų08.2 Ų8.20%04%0.039CC..Hα-helixtrans-66.3-33.8177.925.1-34.8000113C221 E224 V225 S391 A392 A397 A398 G399C221-P395 HydrophobicContact CB-CB 3.97Å; C221-P395 HydrophobicContact CB-CG 3.95Å; C221-P395 VanDerWaalsContact O-CB 3.3Å; C221-P395 WeakPolarHBondContact O-CB 3.43Å; E224-P395 HydrophobicContact CB-CB 4.17Å; E224-P395 HydrophobicContact CB-CG 4.38Å; E224-P395 VanDerWaalsContact OE1-CG 3.24Å; E224-P395 WeakPolarHBondContact OE1-CG 3.44Å; V225-P395 HydrophobicContact CG2-CB 3.88Å; V225-P395 WeakPolarHBondContact CG2-O 2.92Å; S391-P395 WeakPolarHBondContact O-CD 3.45Å; S391-P395 WeakPolarHBondContact O-CG 3.41Å; A392-P395 WeakPolarHBondContact O-CD 3.44Å; A392-P395 WeakPolarHBondContact O-CG 3.11Å; P395-A397 VanDerWaalsContact C-N 3.31Å; P395-A397 PolarHBondContact O-N 2.82Å; P395-A398 WeakPolarHBondContact O-CB 3.32Å; P395-A398 PolarHBondContact O-N 3.04Å; P395-G399 PolarHBondContact O-N 3.11Å
396L98.8Very high97.6Very high0 Ų07.9 Ų7.90%03%0.033CC..Hα-helixtrans-59.5-45170.7-66.4168.9000110.9Y146 E224 I238 T363 Y364 I374 A392 S393 A394 A398 G399 I400Y146-L396 HydrophobicContact CD2-CD1 4.27Å; Y146-L396 HydrophobicContact CD2-CD2 3.86Å; Y146-L396 HydrophobicContact CE2-CD2 3.61Å; E224-L396 HydrophobicContact CB-CD2 4.15Å; E224-L396 HydrophobicContact CG-CD2 4.49Å; E224-L396 WeakPolarHBondContact OE2-CG 3.01Å; I238-L396 HydrophobicContact CD1-CB 4.01Å; I238-L396 HydrophobicContact CD1-CD2 3.57Å; I238-L396 HydrophobicContact CD1-CG 4.4Å; I238-L396 WeakPolarHBondContact CD1-O 3.41Å; I238-L396 HydrophobicContact CG1-CD2 4.19Å; T363-L396 HydrophobicContact CG2-CB 4.32Å; Y364-L396 WeakPolarHBondContact O-CD1 3.36Å; I374-L396 HydrophobicContact CD1-CD1 4.13Å; I374-L396 HydrophobicContact CG1-CD1 4.38Å; A392-L396 WeakPolarHBondContact O-CD1 2.95Å; A392-L396 WeakPolarHBondContact O-CG 3.46Å; A392-L396 PolarHBondContact O-N 2.98Å; S393-L396 PolarHBondContact O-N 3.34Å; A394-L396 PolarHBondContact O-N 2.94Å; L396-A398 VanDerWaalsContact C-N 3.34Å; L396-A398 PolarHBondContact O-N 3.44Å; L396-G399 PolarHBondContact O-N 3.45Å; L396-I400 VanDerWaalsContact O-CG1 3.31Å; L396-I400 WeakPolarHBondContact O-CG1 3.5Å; L396-I400 PolarHBondContact O-N 2.67Å
397A98.9Very high97.8Very high0 Ų02.7 Ų2.70%02%0.016CC..Hα-helixtrans-63.5-39175.600000112.4V313 I340 T363 S393 A394 P395 I400 C401 M452V313-A397 HydrophobicContact CG1-CB 3.89Å; I340-A397 HydrophobicContact CB-CB 4.37Å; I340-A397 HydrophobicContact CD1-CB 3.75Å; I340-A397 HydrophobicContact CG1-CB 3.56Å; I340-A397 HydrophobicContact CG2-CB 4.09Å; T363-A397 HydrophobicContact CG2-CB 3.9Å; S393-A397 PolarHBondContact O-N 2.69Å; A394-A397 WeakPolarHBondContact O-CB 3.32Å; A394-A397 PolarHBondContact O-N 2.97Å; A394-A397 VanDerWaalsContact O-N 3.15Å; P395-A397 VanDerWaalsContact C-N 3.31Å; P395-A397 PolarHBondContact O-N 2.82Å; A397-I400 PolarHBondContact O-N 3.47Å; A397-C401 WeakPolarHBondContact O-CB 3.29Å; A397-C401 PolarHBondContact O-N 2.7Å; A397-C401 PolarHBondContact O-SG 3.42Å; A397-M452 HydrophobicContact CB-CE 4.12Å; A397-M452 HydrophobicContact CB-SD 3.41Å; A397-M452 WeakPolarHBondContact CB-SD 3.47Å
398A99Very high98Very high0 Ų03.6 Ų3.60%02%0.02CC..Hα-helixtrans-61.6-43.2174.800000111.8V172 V225 I272 V313 A394 P395 L396 I400 C401 A402V172-A398 HydrophobicContact CG1-CB 4.32Å; V225-A398 HydrophobicContact CG2-CB 4.28Å; I272-A398 HydrophobicContact CG2-CB 3.97Å; V313-A398 HydrophobicContact CB-CB 4.49Å; V313-A398 HydrophobicContact CG2-CB 4.34Å; A394-A398 PolarHBondContact O-N 3.25Å; P395-A398 WeakPolarHBondContact O-CB 3.32Å; P395-A398 PolarHBondContact O-N 3.04Å; L396-A398 VanDerWaalsContact C-N 3.34Å; L396-A398 PolarHBondContact O-N 3.44Å; A398-I400 PolarHBondContact O-N 3.41Å; A398-C401 WeakPolarHBondContact O-CB 3.38Å; A398-C401 PolarHBondContact O-N 3.05Å; A398-A402 PolarHBondContact O-N 2.98Å
399G98.9Very high98.2Very high0 Ų06.9 Ų6.90%04%0.042CC..Hα-helixtrans-60.1-44.2172.900000112.6I238 P395 L396 C401 A402 L403I238-G399 VanDerWaalsContact CG2-C 3.46Å; P395-G399 PolarHBondContact O-N 3.11Å; L396-G399 PolarHBondContact O-N 3.45Å; G399-C401 PolarHBondContact O-N 3.04Å; G399-A402 WeakPolarHBondContact O-CB 3.05Å; G399-A402 PolarHBondContact O-N 3.48Å; G399-A402 VanDerWaalsContact O-N 3.14Å; G399-L403 WeakPolarHBondContact O-CG 3.25Å; G399-L403 PolarHBondContact O-N 3.24Å
400I98.9Very high98.4Very high0 Ų012.1 Ų12.10%07%0.07CC..Hα-helixtrans-64.5-40.7176.7-63.4169.3000111.2H155 I238 T363 L396 A397 A398 A402 L403 T404 M452 A454 M457H155-I400 HydrophobicContact CB-CD1 4.02Å; I238-I400 HydrophobicContact CD1-CD1 4.4Å; I238-I400 HydrophobicContact CD1-CG1 3.93Å; I238-I400 HydrophobicContact CG2-CG1 4.04Å; T363-I400 HydrophobicContact CG2-CD1 4.31Å; L396-I400 VanDerWaalsContact O-CG1 3.31Å; L396-I400 WeakPolarHBondContact O-CG1 3.5Å; L396-I400 PolarHBondContact O-N 2.67Å; A397-I400 PolarHBondContact O-N 3.47Å; A398-I400 PolarHBondContact O-N 3.41Å; I400-A402 VanDerWaalsContact C-N 3.28Å; I400-A402 PolarHBondContact O-N 3.45Å; I400-L403 PolarHBondContact O-N 2.98Å; I400-T404 PolarHBondContact O-N 2.71Å; I400-T404 VanDerWaalsContact O-N 3.08Å; I400-T404 PolarHBondContact O-OG1 2.81Å; I400-M452 HydrophobicContact CB-CE 3.97Å; I400-M452 HydrophobicContact CD1-CB 3.74Å; I400-M452 HydrophobicContact CD1-CE 4.49Å; I400-M452 HydrophobicContact CG2-CE 3.81Å; I400-A454 HydrophobicContact CG1-CB 4.19Å; I400-A454 HydrophobicContact CG2-CB 3.9Å; I400-M457 HydrophobicContact CG2-CE 3.95Å; I400-M457 HydrophobicContact CG2-SD 3.41Å; I400-M457 WeakPolarHBondContact CG2-SD 3.42Å
401C99Very high98.5Very high0 Ų012.1 Ų12.10%07%0.07CC..Hα-helixtrans-60.9-38.5173.6-68.20000111.1I272 A397 A398 G399 T404 L405 M416I272-C401 HydrophobicContact CD1-CB 3.71Å; A397-C401 WeakPolarHBondContact O-CB 3.29Å; A397-C401 PolarHBondContact O-N 2.7Å; A397-C401 PolarHBondContact O-SG 3.42Å; A398-C401 WeakPolarHBondContact O-CB 3.38Å; A398-C401 PolarHBondContact O-N 3.05Å; G399-C401 PolarHBondContact O-N 3.04Å; C401-T404 WeakPolarHBondContact O-CB 3.37Å; C401-T404 PolarHBondContact O-N 3.02Å; C401-L405 WeakPolarHBondContact O-CG 3.45Å; C401-L405 PolarHBondContact O-N 3.32Å; C401-M416 HydrophobicContact CB-CE 4.11Å; C401-M416 HydrophobicContact CB-SD 4.13Å; C401-M416 WeakPolarHBondContact O-CE 3.48Å
402A99Very high98.7Very high0 Ų013.4 Ų13.40%08%0.078CC..Hα-helixtrans-65.8-41.9177.700000112.7V170 V172 A239 I272 A398 G399 I400 T404 L405 E406V170-A402 HydrophobicContact CB-CB 4.25Å; V170-A402 HydrophobicContact CG1-CB 3.81Å; V172-A402 HydrophobicContact CG2-CB 4.07Å; A239-A402 HydrophobicContact CB-CB 3.75Å; I272-A402 HydrophobicContact CD1-CB 3.88Å; A398-A402 PolarHBondContact O-N 2.98Å; G399-A402 WeakPolarHBondContact O-CB 3.05Å; G399-A402 PolarHBondContact O-N 3.48Å; G399-A402 VanDerWaalsContact O-N 3.14Å; I400-A402 VanDerWaalsContact C-N 3.28Å; I400-A402 PolarHBondContact O-N 3.45Å; A402-T404 PolarHBondContact O-N 3.04Å; A402-L405 PolarHBondContact O-N 3.08Å; A402-E406 PolarHBondContact O-N 3.06Å
403L98.9Very high98.7Very high0 Ų014.7 Ų14.70%08%0.083CC..Hα-helixtrans-57.7-41.6171.3-62.3-175.7000111.6A160 Y165 T166 I238 A239 G399 I400 E406 A407 A454 V458A160-L403 HydrophobicContact CB-CD1 3.85Å; Y165-L403 WeakPolarHBondContact O-CD2 3.31Å; T166-L403 VanDerWaalsContact C-CD2 3.41Å; I238-L403 HydrophobicContact CG2-CD1 3.56Å; I238-L403 HydrophobicContact CG2-CG 4.03Å; I238-L403 WeakPolarHBondContact O-CD2 3.4Å; A239-L403 HydrophobicContact CB-CD2 4.17Å; G399-L403 WeakPolarHBondContact O-CG 3.25Å; G399-L403 PolarHBondContact O-N 3.24Å; I400-L403 PolarHBondContact O-N 2.98Å; L403-E406 PolarHBondContact O-N 3.13Å; L403-A407 PolarHBondContact O-N 3Å; L403-A454 HydrophobicContact CD1-CB 4.14Å; L403-V458 HydrophobicContact CB-CG2 4.04Å
404T98.9Very high98.7Very high0 Ų015.6 Ų15.60%09%0.086CC..Hα-helixtrans-69-36.7-178.8-53.80000111.9I400 C401 A402 A407 N408 L411 M416 I419 M457 A461I400-T404 PolarHBondContact O-N 2.71Å; I400-T404 VanDerWaalsContact O-N 3.08Å; I400-T404 PolarHBondContact O-OG1 2.81Å; C401-T404 WeakPolarHBondContact O-CB 3.37Å; C401-T404 PolarHBondContact O-N 3.02Å; A402-T404 PolarHBondContact O-N 3.04Å; T404-A407 WeakPolarHBondContact O-CB 3.24Å; T404-A407 PolarHBondContact O-N 3.44Å; T404-N408 PolarHBondContact O-N 3.29Å; T404-L411 HydrophobicContact CG2-CD1 3.89Å; T404-M416 HydrophobicContact CG2-CE 3.95Å; T404-M416 HydrophobicContact CG2-SD 3.92Å; T404-I419 HydrophobicContact CG2-CD1 4.39Å; T404-I419 HydrophobicContact CG2-CG2 4.24Å; T404-M457 HydrophobicContact CG2-CB 4.21Å; T404-M457 HydrophobicContact CG2-CE 4.3Å; T404-M457 WeakPolarHBondContact OG1-CB 3.5Å; T404-A461 HydrophobicContact CG2-CB 3.72Å
405L98.9Very high98.7Very high2 Ų215.6 Ų15.61%0.019%0.086CC..Hα-helixtrans-69.6-36.6173.9-75.6-174.2000113.2V170 D271 I272 I311 C401 A402 A407 N408 P409 L411 M416V170-L405 HydrophobicContact CG1-CB 4.28Å; V170-L405 HydrophobicContact CG1-CD1 3.9Å; V170-L405 HydrophobicContact CG2-CB 3.75Å; D271-L405 HydrophobicContact CB-CD1 3.73Å; I272-L405 HydrophobicContact CD1-CD1 3.81Å; I272-L405 HydrophobicContact CG1-CD1 3.88Å; I311-L405 HydrophobicContact CD1-CD1 3.82Å; I311-L405 HydrophobicContact CD1-CD2 3.85Å; I311-L405 HydrophobicContact CD1-CG 4.07Å; C401-L405 WeakPolarHBondContact O-CG 3.45Å; C401-L405 PolarHBondContact O-N 3.32Å; A402-L405 PolarHBondContact O-N 3.08Å; L405-A407 PolarHBondContact O-N 2.64Å; L405-N408 CarbonylContact O-C 3.57Å; L405-N408 PolarHBondContact O-N 2.94Å; L405-P409 WeakPolarHBondContact O-CA 3.34Å; L405-P409 WeakPolarHBondContact O-CD 3.01Å; L405-L411 HydrophobicContact CD2-CB 4.03Å; L405-L411 HydrophobicContact CD2-CD1 4.36Å; L405-M416 HydrophobicContact CD2-CE 3.66Å; L405-M416 HydrophobicContact CG-CE 3.7Å
406E98.8Very high98.7Very high31 Ų3115.7 Ų15.715%0.1459%0.087CC..Hα-helixtrans-61-37.5171.9-174.8-176.3176.200110.4Y165 T166 G167 R168 V170 A402 L403 N408Y165-E406 WeakPolarHBondContact CA-OE2 3.33Å; Y165-E406 HydrophobicContact CD1-CB 4.19Å; Y165-E406 HydrophobicContact CD1-CG 3.95Å; T166-E406 PolarHBondContact N-OE2 2.93Å; G167-E406 WeakPolarHBondContact CA-OE2 3.22Å; G167-E406 PolarHBondContact N-OE2 3Å; R168-E406 HydrophobicContact CB-CG 4.44Å; R168-E406 WeakPolarHBondContact CB-OE1 3.33Å; R168-E406 IonicContact CZ-OE1 3.3Å; R168-E406 VanDerWaalsContact N-CD 3.34Å; R168-E406 PolarHBondContact N-OE2 2.87Å; R168-E406 IonicContact NE-OE1 2.69Å; R168-E406 PolarHBondContact NE-OE1 3.28Å; R168-E406 IonicContact NH2-OE1 2.82Å; R168-E406 PolarHBondContact NH2-OE1 2.84Å; R168-E406 VanDerWaalsContact NH2-OE1 3.16Å; V170-E406 HydrophobicContact CG2-CB 4.4Å; A402-E406 PolarHBondContact O-N 3.06Å; L403-E406 PolarHBondContact O-N 3.13Å; E406-N408 VanDerWaalsContact C-N 3.32Å; E406-N408 PolarHBondContact O-N 3.25Å
407A98.7Very high98.7Very high15 Ų1515.9 Ų15.912%0.1249%0.088CC..Hα-helixtrans-65.1-33.6177.100000113.9Y165 L403 T404 L405 V458 A461 K462Y165-A407 HydrophobicContact CD1-CB 3.8Å; Y165-A407 HydrophobicContact CE1-CB 3.63Å; Y165-A407 HydrophobicContact CE2-CB 4.31Å; Y165-A407 HydrophobicContact CG-CB 4.24Å; L403-A407 PolarHBondContact O-N 3Å; T404-A407 WeakPolarHBondContact O-CB 3.24Å; T404-A407 PolarHBondContact O-N 3.44Å; L405-A407 PolarHBondContact O-N 2.64Å; A407-V458 HydrophobicContact CB-CB 4.36Å; A407-V458 HydrophobicContact CB-CG1 3.95Å; A407-V458 HydrophobicContact CB-CG2 4.3Å; A407-A461 HydrophobicContact CB-CB 4.05Å; A407-K462 HydrophobicContact CB-CG 4.3Å
408N98.5Very high98.7Very high20 Ų2016.1 Ų16.111%0.1079%0.089CC..  trans-150.996.9174-174.7-11.9000111T404 L405 E406 N410 L411 A461 W464T404-N408 PolarHBondContact O-N 3.29Å; L405-N408 CarbonylContact O-C 3.57Å; L405-N408 PolarHBondContact O-N 2.94Å; E406-N408 VanDerWaalsContact C-N 3.32Å; E406-N408 PolarHBondContact O-N 3.25Å; N408-N410 PolarHBondContact O-N 2.91Å; N408-N410 WeakPolarHBondContact OD1-CB 3.37Å; N408-N410 PolarHBondContact OD1-N 3.48Å; N408-L411 HydrophobicContact CB-CD1 4.12Å; N408-L411 HydrophobicContact CB-CD2 4.26Å; N408-L411 HydrophobicContact CB-CG 3.84Å; N408-L411 VanDerWaalsContact O-CG 3.24Å; N408-L411 WeakPolarHBondContact O-CG 3.29Å; N408-L411 PolarHBondContact O-N 3.16Å; N408-A461 HydrophobicContact CB-CB 4.22Å; N408-A461 VanDerWaalsContact CB-O 3.29Å; N408-A461 WeakPolarHBondContact CB-O 3.3Å; N408-A461 PolarHBondContact ND2-O 3.37Å; N408-W464 PolarHBondContact ND2-O 3.04Å; N408-W464 VanDerWaalsContact ND2-O 3.13Å
409P98.2Very high98.7Very high76 Ų7616.1 Ų16.149%0.4949%0.089SC..THydrogen-bonded Turntrans-67-7.9179.8-24.434.9000114.2K308 L405K308-P409 WeakPolarHBondContact CD-O 3.08Å; K308-P409 PolarHBondContact NZ-O 3.43Å; L405-P409 WeakPolarHBondContact O-CA 3.34Å; L405-P409 WeakPolarHBondContact O-CD 3.01Å
410N97.9Very high98.7Very high110 Ų11016.1 Ų16.159%0.5889%0.089SC*.THydrogen-bonded Turntrans-90.2-3.8179.7-63.7-40.5000113.9K308 N408 T412K308-N410 PolarHBondContact NZ-OD1 3.19Å; N408-N410 PolarHBondContact O-N 2.91Å; N408-N410 WeakPolarHBondContact OD1-CB 3.37Å; N408-N410 PolarHBondContact OD1-N 3.48Å; N410-T412 PolarHBondContact O-N 3.26Å
411L98.7Very high98.7Very high0 Ų016.3 Ų16.30%09%0.09CC..  trans-59.5129.6175.5-62.9174.4000111.2R305 T404 L405 N408 D415 M416 I419 A461 W464R305-L411 PolarHBondContact NH1-O 2.71Å; R305-L411 PolarHBondContact NH2-O 2.75Å; T404-L411 HydrophobicContact CG2-CD1 3.89Å; L405-L411 HydrophobicContact CD2-CB 4.03Å; L405-L411 HydrophobicContact CD2-CD1 4.36Å; N408-L411 HydrophobicContact CB-CD1 4.12Å; N408-L411 HydrophobicContact CB-CD2 4.26Å; N408-L411 HydrophobicContact CB-CG 3.84Å; N408-L411 VanDerWaalsContact O-CG 3.24Å; N408-L411 WeakPolarHBondContact O-CG 3.29Å; N408-L411 PolarHBondContact O-N 3.16Å; L411-D415 HydrophobicContact CB-CB 4.12Å; L411-D415 HydrophobicContact CD2-CB 3.78Å; L411-M416 HydrophobicContact CD1-CE 4.22Å; L411-I419 HydrophobicContact CD1-CD1 3.74Å; L411-I419 HydrophobicContact CD2-CD1 3.6Å; L411-I419 HydrophobicContact CG-CD1 4.33Å; L411-A461 HydrophobicContact CD1-CB 4Å; L411-W464 HydrophobicContact CD2-CB 3.9Å; L411-W464 HydrophobicContact CD2-CG 3.76Å
412T98.6Very high98.6Very high28 Ų2818.4 Ų18.417%0.17210%0.098CC..  trans-77.7169166.967.80000111.2K308 N410 R414 D415 M416K308-T412 CarbonylContact O-C 3.58Å; K308-T412 WeakPolarHBondContact O-CA 3.38Å; K308-T412 VanDerWaalsContact O-CB 3.27Å; K308-T412 WeakPolarHBondContact O-CB 3.26Å; N410-T412 PolarHBondContact O-N 3.26Å; T412-R414 PolarHBondContact O-N 2.79Å; T412-R414 PolarHBondContact OG1-N 2.55Å; T412-D415 WeakPolarHBondContact CB-OD2 3.48Å; T412-D415 WeakPolarHBondContact CG2-OD2 3.42Å; T412-D415 PolarHBondContact N-OD2 3Å; T412-D415 WeakPolarHBondContact O-CB 3.36Å; T412-D415 PolarHBondContact O-N 2.79Å; T412-D415 PolarHBondContact OG1-N 2.82Å; T412-D415 VanDerWaalsContact OG1-N 3.13Å; T412-D415 PolarHBondContact OG1-OD2 3.25Å; T412-M416 PolarHBondContact O-N 3.22Å; T412-M416 VanDerWaalsContact O-N 3.1Å
413W98.6Very high98.6Very high26 Ų2619.1 Ų19.110%0.09810%0.102CC..Hα-helixtrans-58.4-34.917371.6-87.1000112.7V301 K308 I311 I335 Y336 Q417V301-W413 HydrophobicContact CB-CD2 4.19Å; V301-W413 HydrophobicContact CB-CG 4.13Å; V301-W413 HydrophobicContact CB-CZ2 4.46Å; V301-W413 HydrophobicContact CG1-CD2 4.09Å; V301-W413 HydrophobicContact CG1-CG 4.15Å; K308-W413 PolarHBondContact O-N 2.82Å; I311-W413 HydrophobicContact CG1-CB 4.29Å; I335-W413 WeakPolarHBondContact O-CZ3 3.28Å; Y336-W413 HydrophobicContact CD1-CH2 4.18Å; Y336-W413 HydrophobicContact CD1-CZ2 4.3Å; W413-Q417 PolarHBondContact O-N 3.48Å
414R98.3Very high98.6Very high19 Ų1919.8 Ų19.87%0.07211%0.108CC..Hα-helixtrans-71.1-40.7175.3-76.8174.462.1-138.31.9112.1T412 M416 Q417 H418 V467 P468 E513T412-R414 PolarHBondContact O-N 2.79Å; T412-R414 PolarHBondContact OG1-N 2.55Å; R414-M416 PolarHBondContact O-N 2.79Å; R414-Q417 PolarHBondContact O-N 3.47Å; R414-Q417 VanDerWaalsContact O-N 3.16Å; R414-H418 PolarHBondContact O-CD2 3.01Å; R414-H418 PolarHBondContact O-N 2.81Å; R414-V467 HydrophobicContact CB-CG2 4.18Å; R414-P468 PolarHBondContact NH1-O 3.03Å; R414-P468 PolarHBondContact NH2-O 3.4Å; R414-E513 IonicContact CZ-OE1 2.71Å; R414-E513 IonicContact CZ-OE2 2.98Å; R414-E513 IonicContact NE-OE1 2.75Å; R414-E513 PolarHBondContact NE-OE1 3.41Å; R414-E513 IonicContact NE-OE2 3.62Å; R414-E513 PolarHBondContact NE-OE2 2.95Å; R414-E513 IonicContact NH2-OE1 3.41Å; R414-E513 PolarHBondContact NH2-OE1 3Å; R414-E513 IonicContact NH2-OE2 3.46Å; R414-E513 PolarHBondContact NH2-OE2 3.11Å; R414-E513 VanDerWaalsContact NH2-OE2 3.13Å
415D98.8Very high98.5Very high1 Ų121.8 Ų21.81%0.00512%0.115CC..Hα-helixtrans-58.7-41.7176.4-66.1-45.3000111.1L411 T412 Q417 H418 I419 W464 S466 V467L411-D415 HydrophobicContact CB-CB 4.12Å; L411-D415 HydrophobicContact CD2-CB 3.78Å; T412-D415 WeakPolarHBondContact CB-OD2 3.48Å; T412-D415 WeakPolarHBondContact CG2-OD2 3.42Å; T412-D415 PolarHBondContact N-OD2 3Å; T412-D415 WeakPolarHBondContact O-CB 3.36Å; T412-D415 PolarHBondContact O-N 2.79Å; T412-D415 PolarHBondContact OG1-N 2.82Å; T412-D415 VanDerWaalsContact OG1-N 3.13Å; T412-D415 PolarHBondContact OG1-OD2 3.25Å; D415-Q417 PolarHBondContact O-N 2.96Å; D415-H418 PolarHBondContact O-N 3.04Å; D415-I419 WeakPolarHBondContact O-CB 3.38Å; D415-I419 VanDerWaalsContact O-CG1 3.31Å; D415-I419 WeakPolarHBondContact O-CG1 3.4Å; D415-I419 PolarHBondContact O-N 3.02Å; D415-W464 VanDerWaalsContact CG-NE1 3.27Å; D415-W464 PolarHBondContact OD1-NE1 2.91Å; D415-S466 VanDerWaalsContact OD1-CA 3.27Å; D415-S466 WeakPolarHBondContact OD1-CA 3.34Å; D415-S466 PolarHBondContact OD1-OG 2.88Å; D415-S466 WeakPolarHBondContact OD2-CB 3.38Å; D415-S466 PolarHBondContact OD2-OG 3.4Å; D415-V467 PolarHBondContact OD1-N 2.92Å
416M98.9Very high98.4Very high1 Ų122.9 Ų22.91%0.00512%0.122CC..Hα-helixtrans-57.8-47.5175-172.359.771.100111.7I311 L338 C401 T404 L405 L411 T412 R414 I419 V420 M457I311-M416 HydrophobicContact CD1-CB 4.08Å; I311-M416 HydrophobicContact CD1-CE 3.78Å; I311-M416 HydrophobicContact CD1-CG 4.12Å; I311-M416 HydrophobicContact CG1-CB 4.35Å; I311-M416 HydrophobicContact CG2-CG 4.45Å; L338-M416 HydrophobicContact CD1-CG 4.31Å; C401-M416 HydrophobicContact CB-CE 4.11Å; C401-M416 HydrophobicContact CB-SD 4.13Å; C401-M416 WeakPolarHBondContact O-CE 3.48Å; T404-M416 HydrophobicContact CG2-CE 3.95Å; T404-M416 HydrophobicContact CG2-SD 3.92Å; L405-M416 HydrophobicContact CD2-CE 3.66Å; L405-M416 HydrophobicContact CG-CE 3.7Å; L411-M416 HydrophobicContact CD1-CE 4.22Å; T412-M416 PolarHBondContact O-N 3.22Å; T412-M416 VanDerWaalsContact O-N 3.1Å; R414-M416 PolarHBondContact O-N 2.79Å; M416-I419 PolarHBondContact O-N 3.18Å; M416-V420 WeakPolarHBondContact O-CG2 3.47Å; M416-V420 PolarHBondContact O-N 3.17Å; M416-M457 HydrophobicContact SD-CE 3.96Å
417Q98.8Very high98.1Very high4 Ų427.2 Ų27.22%0.01915%0.147CC..Hα-helixtrans-62.9-43.3177.4-68.5178.2-18.600112.2I335 T337 L360 W413 R414 D415 I419 V420 V421 H514 W567I335-Q417 PolarHBondContact O-NE2 3.19Å; I335-Q417 VanDerWaalsContact O-NE2 3.14Å; T337-Q417 PolarHBondContact O-NE2 3.44Å; L360-Q417 HydrophobicContact CD2-CB 3.87Å; L360-Q417 HydrophobicContact CD2-CG 3.86Å; W413-Q417 PolarHBondContact O-N 3.48Å; R414-Q417 PolarHBondContact O-N 3.47Å; R414-Q417 VanDerWaalsContact O-N 3.16Å; D415-Q417 PolarHBondContact O-N 2.96Å; Q417-I419 VanDerWaalsContact C-N 3.33Å; Q417-I419 PolarHBondContact O-N 3.32Å; Q417-V420 PolarHBondContact O-N 3.32Å; Q417-V421 VanDerWaalsContact O-CG2 3.27Å; Q417-V421 WeakPolarHBondContact O-CG2 3.42Å; Q417-V421 PolarHBondContact O-N 3.4Å; Q417-H514 PolarHBondContact OE1-CE1 3.28Å; Q417-H514 PolarHBondContact OE1-NE2 2.8Å; Q417-W567 HydrophobicContact CB-CH2 3.65Å; Q417-W567 HydrophobicContact CB-CZ2 4.25Å; Q417-W567 HydrophobicContact CB-CZ3 4.46Å
418H98.7Very high97.7Very high5 Ų529 Ų292%0.02317%0.167CC..Hα-helixtrans-60.1-42.7175.3-89.8-83.3000112.5R414 D415 V421 R422 W464 V467 E513 W567R414-H418 PolarHBondContact O-CD2 3.01Å; R414-H418 PolarHBondContact O-N 2.81Å; D415-H418 PolarHBondContact O-N 3.04Å; H418-V421 PolarHBondContact O-N 3.01Å; H418-R422 WeakPolarHBondContact O-CB 3.48Å; H418-R422 WeakPolarHBondContact O-CD 3.46Å; H418-R422 WeakPolarHBondContact O-CG 3.5Å; H418-R422 PolarHBondContact O-N 3.22Å; H418-R422 VanDerWaalsContact O-N 3.08Å; H418-W464 HydrophobicContact CB-CH2 3.73Å; H418-W464 HydrophobicContact CB-CZ2 3.53Å; H418-V467 HydrophobicContact CB-CG1 4.45Å; H418-E513 IonicContact CD2-OE1 3.52Å; H418-E513 IonicContact CE1-OE1 3.84Å; H418-E513 IonicContact NE2-OE1 3.48Å; H418-E513 PolarHBondContact NE2-OE1 2.81Å; H418-W567 AromaticContact CD2-CZ2 3.64Å; H418-W567 AromaticContact CE1-CE2 3.77Å; H418-W567 AromaticContact CE1-CZ2 3.82Å; H418-W567 AromaticContact CE1-NE1 3.15Å; H418-W567 PolarHBondContact CE1-NE1 3.33Å; H418-W567 AromaticContact CG-CZ2 3.83Å; H418-W567 AromaticContact CG-NE1 3.92Å; H418-W567 AromaticContact ND1-CE2 3.88Å; H418-W567 AromaticContact ND1-CZ2 3.97Å; H418-W567 AromaticContact ND1-NE1 3.18Å; H418-W567 PolarHBondContact ND1-NE1 3.31Å; H418-W567 VanDerWaalsContact ND1-NE1 3.18Å; H418-W567 AromaticContact NE2-CZ2 3.63Å; H418-W567 AromaticContact NE2-NE1 3.86Å
419I98.8Very high97.6Very high0 Ų028.6 Ų28.60%016%0.164CC..Hα-helixtrans-61-49.8177.1-72.8166.8000109.1T404 L411 D415 M416 Q417 V421 R422 T423 M457 L460 A461 W464T404-I419 HydrophobicContact CG2-CD1 4.39Å; T404-I419 HydrophobicContact CG2-CG2 4.24Å; L411-I419 HydrophobicContact CD1-CD1 3.74Å; L411-I419 HydrophobicContact CD2-CD1 3.6Å; L411-I419 HydrophobicContact CG-CD1 4.33Å; D415-I419 WeakPolarHBondContact O-CB 3.38Å; D415-I419 VanDerWaalsContact O-CG1 3.31Å; D415-I419 WeakPolarHBondContact O-CG1 3.4Å; D415-I419 PolarHBondContact O-N 3.02Å; M416-I419 PolarHBondContact O-N 3.18Å; Q417-I419 VanDerWaalsContact C-N 3.33Å; Q417-I419 PolarHBondContact O-N 3.32Å; I419-V421 PolarHBondContact O-N 3.31Å; I419-R422 PolarHBondContact O-N 3.11Å; I419-T423 HydrophobicContact CG2-CG2 4.46Å; I419-T423 WeakPolarHBondContact O-CG2 3.41Å; I419-T423 PolarHBondContact O-N 2.87Å; I419-T423 PolarHBondContact O-OG1 2.94Å; I419-M457 HydrophobicContact CG2-CB 3.89Å; I419-M457 HydrophobicContact CG2-CE 4.26Å; I419-M457 HydrophobicContact CG2-CG 3.87Å; I419-L460 HydrophobicContact CB-CD2 4.46Å; I419-L460 HydrophobicContact CG1-CD2 4.18Å; I419-L460 HydrophobicContact CG1-CG 4.31Å; I419-L460 HydrophobicContact CG2-CD2 4.34Å; I419-A461 HydrophobicContact CD1-CB 4.1Å; I419-W464 HydrophobicContact CD1-CB 4.35Å; I419-W464 HydrophobicContact CD1-CD2 3.99Å; I419-W464 HydrophobicContact CD1-CE3 4.36Å; I419-W464 HydrophobicContact CD1-CG 3.99Å; I419-W464 HydrophobicContact CG1-CD2 3.84Å; I419-W464 HydrophobicContact CG1-CE3 3.83Å; I419-W464 HydrophobicContact CG1-CG 4.38Å; I419-W464 HydrophobicContact CG1-CH2 4.37Å; I419-W464 HydrophobicContact CG1-CZ2 4.37Å; I419-W464 HydrophobicContact CG1-CZ3 4.11Å
420V98.8Very high97.5Very high1 Ų129.7 Ų29.71%0.00617%0.165CC..Hα-helixtrans-54.7-51177.1168.70000112.1L338 L360 A361 M416 Q417 R422 T423 A424 M452 M457L338-V420 HydrophobicContact CD1-CG2 4.12Å; L360-V420 HydrophobicContact CD2-CB 4.34Å; L360-V420 HydrophobicContact CD2-CG1 4.05Å; L360-V420 HydrophobicContact CG-CG1 4.31Å; A361-V420 HydrophobicContact CB-CG1 3.45Å; A361-V420 VanDerWaalsContact CB-CG1 3.45Å; M416-V420 WeakPolarHBondContact O-CG2 3.47Å; M416-V420 PolarHBondContact O-N 3.17Å; Q417-V420 PolarHBondContact O-N 3.32Å; V420-R422 PolarHBondContact O-N 2.76Å; V420-T423 PolarHBondContact O-N 2.96Å; V420-A424 WeakPolarHBondContact O-CB 3.41Å; V420-A424 PolarHBondContact O-N 3.44Å; V420-M452 HydrophobicContact CG2-CE 3.91Å; V420-M457 HydrophobicContact CG2-CE 3.38Å; V420-M457 HydrophobicContact CG2-SD 4.06Å
421V98.6Very high97.4Very high3 Ų326 Ų262%0.01815%0.146CC..Hα-helixtrans-58.9-31.3178.6170.40000112.3L360 Q417 H418 I419 Y449 W567L360-V421 HydrophobicContact CD1-CG2 3.55Å; L360-V421 HydrophobicContact CD2-CG2 4.35Å; L360-V421 HydrophobicContact CG-CG2 4Å; Q417-V421 VanDerWaalsContact O-CG2 3.27Å; Q417-V421 WeakPolarHBondContact O-CG2 3.42Å; Q417-V421 PolarHBondContact O-N 3.4Å; H418-V421 PolarHBondContact O-N 3.01Å; I419-V421 PolarHBondContact O-N 3.31Å; V421-Y449 HydrophobicContact CB-CD2 4.14Å; V421-Y449 HydrophobicContact CB-CE2 4.34Å; V421-Y449 HydrophobicContact CB-CG 4.39Å; V421-Y449 HydrophobicContact CG1-CD1 4Å; V421-Y449 HydrophobicContact CG1-CD2 3.9Å; V421-Y449 HydrophobicContact CG1-CE1 3.89Å; V421-Y449 HydrophobicContact CG1-CE2 3.79Å; V421-Y449 HydrophobicContact CG1-CG 4.01Å; V421-Y449 HydrophobicContact CG2-CD2 3.68Å; V421-Y449 HydrophobicContact CG2-CE2 3.78Å; V421-Y449 HydrophobicContact CG2-CG 4.41Å; V421-W567 HydrophobicContact CG1-CB 4.33Å; V421-W567 HydrophobicContact CG1-CD2 4.42Å; V421-W567 HydrophobicContact CG1-CG 4Å; V421-W567 HydrophobicContact CG2-CD2 3.94Å; V421-W567 HydrophobicContact CG2-CE3 4.06Å; V421-W567 HydrophobicContact CG2-CG 4.35Å; V421-W567 HydrophobicContact CG2-CZ3 4.43Å
422R98Very high97.3Very high45 Ų4534.2 Ų34.217%0.1719%0.19CC..Hα-helixtrans-86.1-27.2-175.9-73.1168.8-175.7-99.32.2113.8H418 I419 V420 L460 V603 G604H418-R422 WeakPolarHBondContact O-CB 3.48Å; H418-R422 WeakPolarHBondContact O-CD 3.46Å; H418-R422 WeakPolarHBondContact O-CG 3.5Å; H418-R422 PolarHBondContact O-N 3.22Å; H418-R422 VanDerWaalsContact O-N 3.08Å; I419-R422 PolarHBondContact O-N 3.11Å; V420-R422 PolarHBondContact O-N 2.76Å; R422-L460 HydrophobicContact CB-CD2 3.92Å; R422-V603 VanDerWaalsContact NH2-CG1 3.27Å; R422-V603 PolarHBondContact NH2-O 3.08Å; R422-V603 VanDerWaalsContact NH2-O 3.08Å; R422-G604 PolarHBondContact NH1-O 3.04Å; R422-G604 VanDerWaalsContact NH1-O 3.11Å; R422-G604 PolarHBondContact NH2-O 3.4Å
423T98.1Very high97.2Very high15 Ų1534.9 Ų34.99%0.09219%0.193CC..Hα-helixtrans-110.8-14.8-17359.30000113.8I419 V420 M457 L460I419-T423 HydrophobicContact CG2-CG2 4.46Å; I419-T423 WeakPolarHBondContact O-CG2 3.41Å; I419-T423 PolarHBondContact O-N 2.87Å; I419-T423 PolarHBondContact O-OG1 2.94Å; V420-T423 PolarHBondContact O-N 2.96Å; T423-M457 HydrophobicContact CG2-CG 4.42Å; T423-M457 WeakPolarHBondContact OG1-CG 3.44Å; T423-L460 HydrophobicContact CG2-CB 4.13Å; T423-L460 HydrophobicContact CG2-CD2 3.62Å
424A98.2Very high97.2Very high14 Ų1436.5 Ų36.512%0.11620%0.199CC..  trans-58.1141.8175.200000111.3V420 Y449 L451V420-A424 WeakPolarHBondContact O-CB 3.41Å; V420-A424 PolarHBondContact O-N 3.44Å; A424-Y449 WeakPolarHBondContact CB-O 3.5Å; A424-L451 WeakPolarHBondContact CA-O 3.42Å
425R97Very high97.1Very high42 Ų4237.5 Ų37.516%0.15821%0.205CC..BIsolated β-bridgetrans-112.2117-171.2-59.5-174.1-56.3-155.76.9111.2D154 N427 G450 L451 D453D154-R425 PolarHBondContact O-NH2 3.15Å; R425-N427 VanDerWaalsContact C-N 3.29Å; R425-G450 WeakPolarHBondContact O-CA 3.24Å; R425-L451 PolarHBondContact N-O 2.83Å; R425-L451 PolarHBondContact O-N 3.44Å; R425-D453 VanDerWaalsContact CD-OD2 3.29Å; R425-D453 WeakPolarHBondContact CD-OD2 3.49Å; R425-D453 HydrophobicContact CG-CB 4.21Å; R425-D453 IonicContact CZ-OD2 2.73Å; R425-D453 IonicContact NE-OD2 3.45Å; R425-D453 IonicContact NH1-OD2 3.45Å; R425-D453 PolarHBondContact NH1-OD2 3.39Å
426P96.8Very high97.1Very high24 Ų2442 Ų4216%0.15623%0.233CC..  trans-74.4-22.9172.229.6-34.9000112.2G428 L429 W434 Q442P426-G428 PolarHBondContact O-N 2.93Å; P426-L429 WeakPolarHBondContact O-CB 3.19Å; P426-L429 PolarHBondContact O-N 2.86Å; P426-L429 VanDerWaalsContact O-N 3.16Å; P426-W434 HydrophobicContact CB-CE3 4.32Å; P426-W434 HydrophobicContact CB-CH2 3.67Å; P426-W434 HydrophobicContact CB-CZ2 3.9Å; P426-W434 HydrophobicContact CB-CZ3 3.88Å; P426-Q442 HydrophobicContact CB-CB 4.17Å; P426-Q442 HydrophobicContact CG-CB 4.12Å
427N93.2Very high97Very high123 Ų12342.3 Ų42.366%0.65823%0.234SC*.THydrogen-bonded Turntrans-61.2135.5-177.2-66.76.9000111.3R425 L429R425-N427 VanDerWaalsContact C-N 3.29Å; N427-L429 PolarHBondContact O-N 2.86Å
428G90.9Very high97Very high53 Ų5344.1 Ų44.155%0.54625%0.254SS..THydrogen-bonded Turntrans84.2-10-178.400000114.5P426P426-G428 PolarHBondContact O-N 2.93Å
429L95.9Very high96.9Very high11 Ų1146.3 Ų46.36%0.05827%0.268CS..  trans-95.6126.4175.6-64.3-179.7000111.3A343 G347 P426 N427 W434 F447 L451A343-L429 HydrophobicContact CB-CD2 3.62Å; G347-L429 CarbonylContact O-C 3.54Å; G347-L429 WeakPolarHBondContact O-CA 3.41Å; P426-L429 WeakPolarHBondContact O-CB 3.19Å; P426-L429 PolarHBondContact O-N 2.86Å; P426-L429 VanDerWaalsContact O-N 3.16Å; N427-L429 PolarHBondContact O-N 2.86Å; L429-W434 HydrophobicContact CB-CZ2 3.83Å; L429-W434 HydrophobicContact CD1-CH2 4.47Å; L429-W434 HydrophobicContact CD1-CZ2 4.24Å; L429-W434 PolarHBondContact O-NE1 3.08Å; L429-F447 HydrophobicContact CB-CD2 3.79Å; L429-F447 HydrophobicContact CB-CE2 3.76Å; L429-F447 HydrophobicContact CB-CG 4.42Å; L429-F447 HydrophobicContact CB-CZ 4.36Å; L429-F447 HydrophobicContact CD1-CB 4Å; L429-F447 HydrophobicContact CD1-CD1 4.29Å; L429-F447 HydrophobicContact CD1-CD2 4.11Å; L429-F447 HydrophobicContact CD1-CG 3.9Å; L429-F447 HydrophobicContact CD2-CE1 4.37Å; L429-F447 HydrophobicContact CD2-CE2 4.5Å; L429-F447 HydrophobicContact CD2-CZ 4.28Å; L429-F447 HydrophobicContact CG-CD2 4.45Å; L429-L451 HydrophobicContact CD1-CB 4.11Å
430I96.2Very high96.8Very high98 Ų9848.9 Ų48.950%0.50330%0.295SS..BIsolated β-bridgetrans-110.7107.3-169.7-54.3171.3000109.5G347 R348G347-I430 PolarHBondContact O-N 3.29Å; R348-I430 HydrophobicContact CG-CB 4.39Å
431V96.4Very high96.7Very high32 Ų3251.6 Ų51.619%0.19431%0.305CS..  trans-155.5157.1173.366.20000109.7V349 D433 W434 F447V349-V431 HydrophobicContact CG2-CB 3.98Å; V349-V431 HydrophobicContact CG2-CG2 3.72Å; V431-D433 WeakPolarHBondContact CG1-OD1 3.33Å; V431-D433 WeakPolarHBondContact CG2-OD1 3.33Å; V431-W434 HydrophobicContact CG1-CD2 4.25Å; V431-W434 HydrophobicContact CG1-CG 4.14Å; V431-W434 HydrophobicContact CG1-CZ2 4.37Å; V431-F447 HydrophobicContact CB-CD2 4.06Å; V431-F447 HydrophobicContact CB-CE2 3.74Å; V431-F447 HydrophobicContact CG1-CD2 3.52Å; V431-F447 HydrophobicContact CG1-CE2 3.71Å
432N96.2Very high96.7Very high173 Ų17355.5 Ų55.593%0.92532%0.323SS*.SBendtrans-90.9-3-175.1-64.2-27.3000114
433D96Very high96.8Very high43 Ų4353.3 Ų53.323%0.2332%0.315CS..  trans-105.610.5-172.374.9-25.7000113.8V431 L435 S444 H445 S446V431-D433 WeakPolarHBondContact CG1-OD1 3.33Å; V431-D433 WeakPolarHBondContact CG2-OD1 3.33Å; D433-L435 PolarHBondContact O-N 3.35Å; D433-S444 VanDerWaalsContact CG-OG 3.23Å; D433-S444 WeakPolarHBondContact OD1-CB 3.49Å; D433-S444 PolarHBondContact OD1-OG 2.9Å; D433-S444 PolarHBondContact OD2-OG 2.8Å; D433-H445 WeakPolarHBondContact OD2-CB 3.36Å; D433-H445 IonicContact OD2-CG 2.84Å; D433-H445 PolarHBondContact OD2-N 2.87Å; D433-H445 IonicContact OD2-ND1 3.75Å; D433-S446 PolarHBondContact OD2-N 3.19Å
434W97.9Very high96.8Very high59 Ų5952.6 Ų52.622%0.22331%0.31CS..  trans-56124.4172.5-75.7119.8000110.7P426 L429 V431 Q442 F447 G448P426-W434 HydrophobicContact CB-CE3 4.32Å; P426-W434 HydrophobicContact CB-CH2 3.67Å; P426-W434 HydrophobicContact CB-CZ2 3.9Å; P426-W434 HydrophobicContact CB-CZ3 3.88Å; L429-W434 HydrophobicContact CB-CZ2 3.83Å; L429-W434 HydrophobicContact CD1-CH2 4.47Å; L429-W434 HydrophobicContact CD1-CZ2 4.24Å; L429-W434 PolarHBondContact O-NE1 3.08Å; V431-W434 HydrophobicContact CG1-CD2 4.25Å; V431-W434 HydrophobicContact CG1-CG 4.14Å; V431-W434 HydrophobicContact CG1-CZ2 4.37Å; W434-Q442 HydrophobicContact CE3-CB 4.08Å; W434-Q442 HydrophobicContact CZ3-CB 4.36Å; W434-F447 HydrophobicContact CH2-CB 3.81Å; W434-F447 HydrophobicContact CH2-CD2 4.4Å; W434-F447 HydrophobicContact CZ2-CB 4.03Å; W434-F447 AromaticContact CZ2-CD2 3.75Å; W434-F447 HydrophobicContact CZ2-CD2 3.75Å; W434-F447 HydrophobicContact CZ2-CG 4.35Å; W434-G448 WeakPolarHBondContact CZ3-O 3.29Å
435L96.7Very high96.8Very high40 Ų4052.9 Ų52.921%0.20931%0.309CS..EExtended strand (participates in β ladder)trans-127.1148.9174.466.594000110.4D433 N437 Q442 V443 T539D433-L435 PolarHBondContact O-N 3.35Å; L435-N437 HydrophobicContact CD1-CB 4.49Å; L435-Q442 CarbonylContact O-C 3.59Å; L435-Q442 VanDerWaalsContact O-CA 3.29Å; L435-Q442 WeakPolarHBondContact O-CA 3.45Å; L435-V443 HydrophobicContact CD1-CG1 3.3Å; L435-V443 HydrophobicContact CD2-CG1 4.45Å; L435-V443 HydrophobicContact CG-CG1 3.7Å; L435-V443 WeakPolarHBondContact CG-O 3.46Å; L435-V443 PolarHBondContact N-O 2.95Å; L435-V443 PolarHBondContact O-N 3.46Å; L435-T539 HydrophobicContact CD1-CG2 3.87Å
436V98.3Very high96.8Very high96 Ų9651.4 Ų51.458%0.58231%0.305SS*.EExtended strand (participates in β ladder)trans-97.6120.1172.3-178.80000107.9R441 Q442V436-R441 WeakPolarHBondContact CA-O 3.48Å; V436-Q442 HydrophobicContact CG2-CG 4.05Å
437N98.3Very high96.9Very high7 Ų750.3 Ų50.34%0.03730%0.298CS..  trans-77.3176.4-179.983.3-5.8000112L435 V439 G440 R441 T539 H565 W567 E569L435-N437 HydrophobicContact CD1-CB 4.49Å; N437-V439 PolarHBondContact O-N 3.36Å; N437-V439 WeakPolarHBondContact OD1-CG2 3.48Å; N437-V439 PolarHBondContact OD1-N 3.1Å; N437-V439 VanDerWaalsContact OD1-N 3.12Å; N437-G440 PolarHBondContact O-N 3.06Å; N437-G440 PolarHBondContact OD1-N 3.31Å; N437-R441 PolarHBondContact N-O 3.42Å; N437-R441 PolarHBondContact OD1-N 2.93Å; N437-R441 PolarHBondContact OD1-O 3.28Å; N437-T539 WeakPolarHBondContact CA-OG1 3.15Å; N437-T539 HydrophobicContact CB-CG2 4.01Å; N437-H565 WeakPolarHBondContact CB-O 3.17Å; N437-H565 PolarHBondContact ND2-O 2.9Å; N437-W567 PolarHBondContact ND2-O 2.93Å; N437-E569 WeakPolarHBondContact CB-OE1 3.32Å
438G97.6Very high97.2Very high42 Ų4244.4 Ų44.443%0.43327%0.267SS..THydrogen-bonded Turntrans-64.1-9.1-175.100000115.6T539 E569G438-T539 PolarHBondContact N-OG1 2.86Å; G438-E569 PolarHBondContact N-OE1 3.23Å
439V96.7Very high97.5Very high51 Ų5142.1 Ų42.131%0.30924%0.242SC..THydrogen-bonded Turntrans-110.712173.6-61.80000113.3N437 R441 W567 G568 E569N437-V439 PolarHBondContact O-N 3.36Å; N437-V439 WeakPolarHBondContact OD1-CG2 3.48Å; N437-V439 PolarHBondContact OD1-N 3.1Å; N437-V439 VanDerWaalsContact OD1-N 3.12Å; V439-R441 HydrophobicContact CG2-CG 4.21Å; V439-W567 WeakPolarHBondContact CG2-O 3.02Å; V439-G568 WeakPolarHBondContact CG1-O 3.42Å; V439-E569 HydrophobicContact CG1-CG 4.2Å
440G97.3Very high97.6Very high55 Ų5541.6 Ų41.657%0.56724%0.239SC*.SBendtrans84.211.8174.600000115.1N437N437-G440 PolarHBondContact O-N 3.06Å; N437-G440 PolarHBondContact OD1-N 3.31Å
441R97.5Very high97.7Very high57 Ų5737 Ų3722%0.21522%0.215CC..  trans-90.4137.3176.9-65.4-177.3-173.4-73-12.5111.1V436 N437 V439 Y449V436-R441 WeakPolarHBondContact CA-O 3.48Å; N437-R441 PolarHBondContact N-O 3.42Å; N437-R441 PolarHBondContact OD1-N 2.93Å; N437-R441 PolarHBondContact OD1-O 3.28Å; V439-R441 HydrophobicContact CG2-CG 4.21Å; R441-Y449 HydrophobicContact CB-CD1 4.19Å; R441-Y449 HydrophobicContact CB-CE1 3.78Å; R441-Y449 HydrophobicContact CG-CE1 4.49Å
442Q98.3Very high97.8Very high85 Ų8535.5 Ų35.540%0.39721%0.206SC..EExtended strand (participates in β ladder)trans-76135169.8-70-178.386.300110.1P426 W434 L435 V436 Y449P426-Q442 HydrophobicContact CB-CB 4.17Å; P426-Q442 HydrophobicContact CG-CB 4.12Å; W434-Q442 HydrophobicContact CE3-CB 4.08Å; W434-Q442 HydrophobicContact CZ3-CB 4.36Å; L435-Q442 CarbonylContact O-C 3.59Å; L435-Q442 VanDerWaalsContact O-CA 3.29Å; L435-Q442 WeakPolarHBondContact O-CA 3.45Å; V436-Q442 HydrophobicContact CG2-CG 4.05Å; Q442-Y449 WeakPolarHBondContact O-CD1 3.42Å
443V98.5Very high97.9Very high0 Ų027.5 Ų27.50%016%0.163CC..EExtended strand (participates in β ladder)trans-144.5149.8176.1640000109.9L435 G448 Y449 H565L435-V443 HydrophobicContact CD1-CG1 3.3Å; L435-V443 HydrophobicContact CD2-CG1 4.45Å; L435-V443 HydrophobicContact CG-CG1 3.7Å; L435-V443 WeakPolarHBondContact CG-O 3.46Å; L435-V443 PolarHBondContact N-O 2.95Å; L435-V443 PolarHBondContact O-N 3.46Å; V443-G448 CarbonylContact C-O 3.6Å; V443-G448 WeakPolarHBondContact CA-O 3.26Å; V443-Y449 HydrophobicContact CB-CD1 4.29Å; V443-Y449 HydrophobicContact CB-CE1 4.06Å; V443-Y449 HydrophobicContact CG2-CD2 4.5Å; V443-Y449 HydrophobicContact CG2-CE1 4.36Å; V443-Y449 HydrophobicContact CG2-CE2 4.32Å; V443-H565 HydrophobicContact CG1-CB 3.9Å; V443-H565 HydrophobicContact CG2-CB 4.3Å
444S98.5Very high98Very high0 Ų025.5 Ų25.50%015%0.152CC..BIsolated β-bridgetrans-135.3147.8179.8159.80000109.2D433 S446 F447 G448D433-S444 VanDerWaalsContact CG-OG 3.23Å; D433-S444 WeakPolarHBondContact OD1-CB 3.49Å; D433-S444 PolarHBondContact OD1-OG 2.9Å; D433-S444 PolarHBondContact OD2-OG 2.8Å; S444-S446 PolarHBondContact O-N 2.74Å; S444-S446 PolarHBondContact OG-N 3.14Å; S444-F447 PolarHBondContact OG-N 3.29Å; S444-F447 VanDerWaalsContact OG-N 3.15Å; S444-G448 PolarHBondContact N-O 3.01Å; S444-G448 VanDerWaalsContact O-CA 3.26Å; S444-G448 WeakPolarHBondContact O-CA 3.31Å; S444-G448 PolarHBondContact O-N 3.27Å
445H98.4Very high98Very high19 Ų1922.7 Ų22.79%0.08814%0.142CC..THydrogen-bonded Turntrans-68.9-25.5172-6586.4000111.6A355 C356 D433 T542 H565A355-H445 CarbonylContact C-O 3.57Å; A355-H445 VanDerWaalsContact CA-O 3.28Å; A355-H445 WeakPolarHBondContact CA-O 3.33Å; A355-H445 HydrophobicContact CB-CB 4.12Å; C356-H445 PolarHBondContact N-O 2.99Å; C356-H445 VanDerWaalsContact O-O 3.05Å; D433-H445 WeakPolarHBondContact OD2-CB 3.36Å; D433-H445 IonicContact OD2-CG 2.84Å; D433-H445 PolarHBondContact OD2-N 2.87Å; D433-H445 IonicContact OD2-ND1 3.75Å; H445-T542 PolarHBondContact NE2-N 2.71Å; H445-H565 AromaticContact CD2-CE1 3.44Å; H445-H565 PolarHBondContact CD2-CE1 2.85Å; H445-H565 VanDerWaalsContact CD2-CE1 3.44Å; H445-H565 AromaticContact CD2-NE2 3.69Å; H445-H565 AromaticContact CE1-CE1 3.31Å; H445-H565 PolarHBondContact CE1-CE1 3.47Å; H445-H565 AromaticContact CE1-ND1 3.78Å; H445-H565 AromaticContact CG-CE1 3.61Å; H445-H565 AromaticContact ND1-CE1 3.56Å; H445-H565 AromaticContact NE2-CE1 3.23Å; H445-H565 PolarHBondContact NE2-CE1 2.91Å; H445-H565 AromaticContact NE2-ND1 3.78Å; H445-H565 AromaticContact NE2-NE2 3.79Å
446S98Very high98.1Very high12 Ų1222.4 Ų22.48%0.08414%0.143CC..THydrogen-bonded Turntrans-86-35.3179.1-52.60000112.3S341 D433 S444S341-S446 VanDerWaalsContact CB-O 3.25Å; S341-S446 WeakPolarHBondContact CB-O 3.34Å; S341-S446 PolarHBondContact OG-O 3.43Å; D433-S446 PolarHBondContact OD2-N 3.19Å; S444-S446 PolarHBondContact O-N 2.74Å; S444-S446 PolarHBondContact OG-N 3.14Å
447F98.2Very high98.1Very high0 Ų017.8 Ų17.80%012%0.115CC..THydrogen-bonded Turntrans-117.6-0.6-171.3-64.1-47000116.1A343 V349 T362 L429 V431 W434 S444 Y449 G450A343-F447 HydrophobicContact CB-CE1 3.84Å; A343-F447 HydrophobicContact CB-CZ 4.44Å; V349-F447 HydrophobicContact CB-CZ 4.33Å; V349-F447 HydrophobicContact CG2-CE1 4Å; V349-F447 HydrophobicContact CG2-CE2 3.8Å; V349-F447 HydrophobicContact CG2-CZ 3.5Å; V349-F447 VanDerWaalsContact CG2-CZ 3.5Å; T362-F447 HydrophobicContact CG2-CD1 3.77Å; T362-F447 HydrophobicContact CG2-CE1 4.26Å; T362-F447 WeakPolarHBondContact OG1-CA 3.45Å; T362-F447 WeakPolarHBondContact OG1-CB 3.42Å; T362-F447 WeakPolarHBondContact OG1-CD1 3.31Å; T362-F447 PolarHBondContact OG1-O 3.5Å; L429-F447 HydrophobicContact CB-CD2 3.79Å; L429-F447 HydrophobicContact CB-CE2 3.76Å; L429-F447 HydrophobicContact CB-CG 4.42Å; L429-F447 HydrophobicContact CB-CZ 4.36Å; L429-F447 HydrophobicContact CD1-CB 4Å; L429-F447 HydrophobicContact CD1-CD1 4.29Å; L429-F447 HydrophobicContact CD1-CD2 4.11Å; L429-F447 HydrophobicContact CD1-CG 3.9Å; L429-F447 HydrophobicContact CD2-CE1 4.37Å; L429-F447 HydrophobicContact CD2-CE2 4.5Å; L429-F447 HydrophobicContact CD2-CZ 4.28Å; L429-F447 HydrophobicContact CG-CD2 4.45Å; V431-F447 HydrophobicContact CB-CD2 4.06Å; V431-F447 HydrophobicContact CB-CE2 3.74Å; V431-F447 HydrophobicContact CG1-CD2 3.52Å; V431-F447 HydrophobicContact CG1-CE2 3.71Å; W434-F447 HydrophobicContact CH2-CB 3.81Å; W434-F447 HydrophobicContact CH2-CD2 4.4Å; W434-F447 HydrophobicContact CZ2-CB 4.03Å; W434-F447 AromaticContact CZ2-CD2 3.75Å; W434-F447 HydrophobicContact CZ2-CD2 3.75Å; W434-F447 HydrophobicContact CZ2-CG 4.35Å; S444-F447 PolarHBondContact OG-N 3.29Å; S444-F447 VanDerWaalsContact OG-N 3.15Å; F447-Y449 PolarHBondContact O-N 2.86Å; F447-G450 WeakPolarHBondContact O-CA 3.49Å; F447-G450 PolarHBondContact O-N 3.48Å
448G98.5Very high98.1Very high0 Ų017.5 Ų17.50%011%0.114CC..BIsolated β-bridgetrans56.3-133.7-170.500000110.3T359 W434 V443 S444 G450T359-G448 WeakPolarHBondContact O-CA 3.47Å; W434-G448 WeakPolarHBondContact CZ3-O 3.29Å; V443-G448 CarbonylContact C-O 3.6Å; V443-G448 WeakPolarHBondContact CA-O 3.26Å; S444-G448 PolarHBondContact N-O 3.01Å; S444-G448 VanDerWaalsContact O-CA 3.26Å; S444-G448 WeakPolarHBondContact O-CA 3.31Å; S444-G448 PolarHBondContact O-N 3.27Å; G448-G450 PolarHBondContact O-N 2.86Å
449Y98.6Very high98.2Very high5 Ų521.5 Ų21.52%0.0212%0.116CC..THydrogen-bonded Turntrans-78.5-2.2175.6-73.2-80.9000114.3L360 V421 A424 R441 Q442 V443 F447 T564 H565 W567L360-Y449 HydrophobicContact CD1-CD2 4.43Å; L360-Y449 HydrophobicContact CD1-CE2 4.46Å; L360-Y449 WeakPolarHBondContact O-CD2 3.3Å; L360-Y449 PolarHBondContact O-N 3.07Å; V421-Y449 HydrophobicContact CB-CD2 4.14Å; V421-Y449 HydrophobicContact CB-CE2 4.34Å; V421-Y449 HydrophobicContact CB-CG 4.39Å; V421-Y449 HydrophobicContact CG1-CD1 4Å; V421-Y449 HydrophobicContact CG1-CD2 3.9Å; V421-Y449 HydrophobicContact CG1-CE1 3.89Å; V421-Y449 HydrophobicContact CG1-CE2 3.79Å; V421-Y449 HydrophobicContact CG1-CG 4.01Å; V421-Y449 HydrophobicContact CG2-CD2 3.68Å; V421-Y449 HydrophobicContact CG2-CE2 3.78Å; V421-Y449 HydrophobicContact CG2-CG 4.41Å; A424-Y449 WeakPolarHBondContact CB-O 3.5Å; R441-Y449 HydrophobicContact CB-CD1 4.19Å; R441-Y449 HydrophobicContact CB-CE1 3.78Å; R441-Y449 HydrophobicContact CG-CE1 4.49Å; Q442-Y449 WeakPolarHBondContact O-CD1 3.42Å; V443-Y449 HydrophobicContact CB-CD1 4.29Å; V443-Y449 HydrophobicContact CB-CE1 4.06Å; V443-Y449 HydrophobicContact CG2-CD2 4.5Å; V443-Y449 HydrophobicContact CG2-CE1 4.36Å; V443-Y449 HydrophobicContact CG2-CE2 4.32Å; F447-Y449 PolarHBondContact O-N 2.86Å; Y449-T564 PolarHBondContact OH-O 3.41Å; Y449-H565 PolarHBondContact OH-O 3.43Å; Y449-W567 HydrophobicContact CE2-CB 4.3Å; Y449-W567 WeakPolarHBondContact OH-CB 3.5Å; Y449-W567 PolarHBondContact OH-N 2.86Å
450G98.3Very high98.3Very high0 Ų020.7 Ų20.70%011%0.11CC..  trans115.1-163.1175.700000114.2T362 R425 F447 G448T362-G450 PolarHBondContact N-O 3.27Å; R425-G450 WeakPolarHBondContact O-CA 3.24Å; F447-G450 WeakPolarHBondContact O-CA 3.49Å; F447-G450 PolarHBondContact O-N 3.48Å; G448-G450 PolarHBondContact O-N 2.86Å
451L98.2Very high98.3Very high2 Ų218.1 Ų18.11%0.018%0.083CC..BIsolated β-bridgetrans-72.6129.9-174.8-173.274.9000111.2T362 Y364 A424 R425 L429 D453T362-L451 CarbonylContact O-C 3.58Å; T362-L451 WeakPolarHBondContact O-CA 3.43Å; Y364-L451 HydrophobicContact CD1-CD1 4.38Å; Y364-L451 HydrophobicContact CD2-CD1 3.99Å; Y364-L451 HydrophobicContact CE1-CD1 4.18Å; Y364-L451 HydrophobicContact CE2-CD1 3.75Å; Y364-L451 HydrophobicContact CE2-CD2 3.55Å; Y364-L451 HydrophobicContact CE2-CG 4.28Å; Y364-L451 HydrophobicContact CG-CD1 4.28Å; Y364-L451 WeakPolarHBondContact OH-CD2 3.15Å; A424-L451 WeakPolarHBondContact CA-O 3.42Å; R425-L451 PolarHBondContact N-O 2.83Å; R425-L451 PolarHBondContact O-N 3.44Å; L429-L451 HydrophobicContact CD1-CB 4.11Å; L451-D453 PolarHBondContact O-N 2.71Å
452M98.7Very high98.3Very high0 Ų020.2 Ų20.20%09%0.094CC..  trans-62.6132.8174.8-67-178.770.800111.6I340 A361 T362 T363 A397 I400 V420 M457I340-M452 HydrophobicContact CD1-SD 3.61Å; A361-M452 HydrophobicContact CB-CG 3.85Å; T362-M452 PolarHBondContact O-N 3.48Å; T363-M452 HydrophobicContact CG2-CB 4.12Å; T363-M452 HydrophobicContact CG2-CG 4.1Å; T363-M452 HydrophobicContact CG2-SD 3.73Å; A397-M452 HydrophobicContact CB-CE 4.12Å; A397-M452 HydrophobicContact CB-SD 3.41Å; A397-M452 WeakPolarHBondContact CB-SD 3.47Å; I400-M452 HydrophobicContact CB-CE 3.97Å; I400-M452 HydrophobicContact CD1-CB 3.74Å; I400-M452 HydrophobicContact CD1-CE 4.49Å; I400-M452 HydrophobicContact CG2-CE 3.81Å; V420-M452 HydrophobicContact CG2-CE 3.91Å; M452-M457 HydrophobicContact CB-SD 4.41Å; M452-M457 HydrophobicContact CE-CE 3.77Å; M452-M457 HydrophobicContact CE-SD 3.68Å
453D98.1Very high98.2Very high5 Ų521.8 Ų21.83%0.02711%0.105CC..  trans-118.6102.4-179179.3-28.7000109.4N156 R425 L451 G455 S456 M457N156-D453 VanDerWaalsContact CB-OD1 3.26Å; N156-D453 WeakPolarHBondContact CB-OD1 3.46Å; N156-D453 PolarHBondContact ND2-OD1 2.84Å; R425-D453 VanDerWaalsContact CD-OD2 3.29Å; R425-D453 WeakPolarHBondContact CD-OD2 3.49Å; R425-D453 HydrophobicContact CG-CB 4.21Å; R425-D453 IonicContact CZ-OD2 2.73Å; R425-D453 IonicContact NE-OD2 3.45Å; R425-D453 IonicContact NH1-OD2 3.45Å; R425-D453 PolarHBondContact NH1-OD2 3.39Å; L451-D453 PolarHBondContact O-N 2.71Å; D453-G455 PolarHBondContact O-N 3.18Å; D453-G455 PolarHBondContact OD1-N 2.88Å; D453-S456 VanDerWaalsContact CG-CB 3.43Å; D453-S456 PolarHBondContact O-N 3.05Å; D453-S456 WeakPolarHBondContact OD1-CB 3.39Å; D453-S456 PolarHBondContact OD1-N 2.92Å; D453-S456 PolarHBondContact OD1-OG 3.06Å; D453-S456 PolarHBondContact OD2-OG 3.03Å; D453-M457 WeakPolarHBondContact O-CB 3.45Å; D453-M457 WeakPolarHBondContact O-CG 3.36Å; D453-M457 PolarHBondContact O-N 3.44Å
454A98.5Very high98.2Very high0 Ų022.4 Ų22.40%011%0.107CC..Hα-helixtrans-61.1-43.2-175.100000113H155 V157 A160 I400 L403 M457 V458H155-A454 WeakPolarHBondContact O-CB 3.36Å; H155-A454 PolarHBondContact O-N 2.84Å; V157-A454 HydrophobicContact CB-CB 4.48Å; V157-A454 HydrophobicContact CG1-CB 3.91Å; A160-A454 HydrophobicContact CB-CB 4.2Å; I400-A454 HydrophobicContact CG1-CB 4.19Å; I400-A454 HydrophobicContact CG2-CB 3.9Å; L403-A454 HydrophobicContact CD1-CB 4.14Å; A454-M457 PolarHBondContact O-N 2.89Å; A454-V458 WeakPolarHBondContact O-CB 3.45Å; A454-V458 WeakPolarHBondContact O-CG2 3.32Å; A454-V458 PolarHBondContact O-N 3.3Å
455G97.6Very high98.1Very high0 Ų026.1 Ų26.10%013%0.13CC..Hα-helixtrans-62.1-46.6178.100000112.3N156 E159 D453 V458 R459N156-G455 PolarHBondContact O-N 2.84Å; E159-G455 VanDerWaalsContact OE1-C 3.3Å; E159-G455 WeakPolarHBondContact OE1-CA 3.39Å; D453-G455 PolarHBondContact O-N 3.18Å; D453-G455 PolarHBondContact OD1-N 2.88Å; G455-V458 PolarHBondContact O-N 3.2Å; G455-R459 WeakPolarHBondContact O-CB 3.29Å; G455-R459 WeakPolarHBondContact O-CG 3.41Å; G455-R459 PolarHBondContact O-N 3.43Å
456S98Very high98.1Very high34 Ų3428 Ų2824%0.23815%0.145CC..Hα-helixtrans-64.6-42.1176.8-65.70000112.3D453 R459 L460D453-S456 VanDerWaalsContact CG-CB 3.43Å; D453-S456 PolarHBondContact O-N 3.05Å; D453-S456 WeakPolarHBondContact OD1-CB 3.39Å; D453-S456 PolarHBondContact OD1-N 2.92Å; D453-S456 PolarHBondContact OD1-OG 3.06Å; D453-S456 PolarHBondContact OD2-OG 3.03Å; S456-R459 PolarHBondContact O-N 3.05Å; S456-L460 WeakPolarHBondContact O-CB 3.24Å; S456-L460 PolarHBondContact O-N 2.67Å
457M98.7Very high98.1Very high0 Ų027.9 Ų27.90%014%0.144CC..Hα-helixtrans-60.4-48.9176.4-73.3178.764.300111.6I400 T404 M416 I419 V420 T423 M452 D453 A454 L460 A461I400-M457 HydrophobicContact CG2-CE 3.95Å; I400-M457 HydrophobicContact CG2-SD 3.41Å; I400-M457 WeakPolarHBondContact CG2-SD 3.42Å; T404-M457 HydrophobicContact CG2-CB 4.21Å; T404-M457 HydrophobicContact CG2-CE 4.3Å; T404-M457 WeakPolarHBondContact OG1-CB 3.5Å; M416-M457 HydrophobicContact SD-CE 3.96Å; I419-M457 HydrophobicContact CG2-CB 3.89Å; I419-M457 HydrophobicContact CG2-CE 4.26Å; I419-M457 HydrophobicContact CG2-CG 3.87Å; V420-M457 HydrophobicContact CG2-CE 3.38Å; V420-M457 HydrophobicContact CG2-SD 4.06Å; T423-M457 HydrophobicContact CG2-CG 4.42Å; T423-M457 WeakPolarHBondContact OG1-CG 3.44Å; M452-M457 HydrophobicContact CB-SD 4.41Å; M452-M457 HydrophobicContact CE-CE 3.77Å; M452-M457 HydrophobicContact CE-SD 3.68Å; D453-M457 WeakPolarHBondContact O-CB 3.45Å; D453-M457 WeakPolarHBondContact O-CG 3.36Å; D453-M457 PolarHBondContact O-N 3.44Å; A454-M457 PolarHBondContact O-N 2.89Å; M457-L460 PolarHBondContact O-N 3.11Å; M457-A461 VanDerWaalsContact O-CB 3.28Å; M457-A461 WeakPolarHBondContact O-CB 3.42Å; M457-A461 PolarHBondContact O-N 3.05Å
458V98.7Very high97.9Very high0 Ų028.6 Ų28.60%015%0.149CC..Hα-helixtrans-62-45.5177.7160.40000111.7A160 L163 Y165 L403 A407 A454 G455 L460 A461 K462A160-V458 HydrophobicContact CB-CB 4.45Å; A160-V458 HydrophobicContact CB-CG2 3.99Å; L163-V458 HydrophobicContact CD1-CG1 4.1Å; Y165-V458 HydrophobicContact CD2-CB 4.39Å; Y165-V458 HydrophobicContact CD2-CG1 3.08Å; Y165-V458 HydrophobicContact CD2-CG2 4.5Å; Y165-V458 HydrophobicContact CE2-CG1 3.28Å; Y165-V458 HydrophobicContact CG-CG1 3.78Å; Y165-V458 HydrophobicContact CG-CG2 4.5Å; L403-V458 HydrophobicContact CB-CG2 4.04Å; A407-V458 HydrophobicContact CB-CB 4.36Å; A407-V458 HydrophobicContact CB-CG1 3.95Å; A407-V458 HydrophobicContact CB-CG2 4.3Å; A454-V458 WeakPolarHBondContact O-CB 3.45Å; A454-V458 WeakPolarHBondContact O-CG2 3.32Å; A454-V458 PolarHBondContact O-N 3.3Å; G455-V458 PolarHBondContact O-N 3.2Å; V458-L460 VanDerWaalsContact C-N 3.31Å; V458-L460 PolarHBondContact O-N 3.47Å; V458-A461 PolarHBondContact O-N 3.2Å; V458-K462 WeakPolarHBondContact O-CG 3.15Å; V458-K462 PolarHBondContact O-N 3.08Å
459R98.3Very high97.8Very high127 Ų12734.9 Ų34.948%0.47918%0.182SC..Hα-helixtrans-58.7-43.7176.6-77.5-175.7-175.5125.8-1112E159 L163 G455 S456E159-R459 IonicContact OE1-CZ 3.08Å; E159-R459 IonicContact OE1-NE 3.77Å; E159-R459 PolarHBondContact OE1-NE 3.41Å; E159-R459 IonicContact OE1-NH1 2.86Å; E159-R459 PolarHBondContact OE1-NH1 3.17Å; E159-R459 IonicContact OE1-NH2 2.84Å; E159-R459 PolarHBondContact OE1-NH2 2.73Å; E159-R459 IonicContact OE2-CZ 2.8Å; E159-R459 IonicContact OE2-NH1 2.74Å; E159-R459 PolarHBondContact OE2-NH1 3.42Å; E159-R459 IonicContact OE2-NH2 2.76Å; E159-R459 PolarHBondContact OE2-NH2 3.23Å; L163-R459 HydrophobicContact CD1-CG 3.81Å; G455-R459 WeakPolarHBondContact O-CB 3.29Å; G455-R459 WeakPolarHBondContact O-CG 3.41Å; G455-R459 PolarHBondContact O-N 3.43Å; S456-R459 PolarHBondContact O-N 3.05Å
460L98.5Very high97.7Very high34 Ų3437.1 Ų37.118%0.17819%0.193CC..Hα-helixtrans-68.3-43.2179.6-176.656.7000111.2I419 R422 T423 S456 M457 V458 K462 N463 W464I419-L460 HydrophobicContact CB-CD2 4.46Å; I419-L460 HydrophobicContact CG1-CD2 4.18Å; I419-L460 HydrophobicContact CG1-CG 4.31Å; I419-L460 HydrophobicContact CG2-CD2 4.34Å; R422-L460 HydrophobicContact CB-CD2 3.92Å; T423-L460 HydrophobicContact CG2-CB 4.13Å; T423-L460 HydrophobicContact CG2-CD2 3.62Å; S456-L460 WeakPolarHBondContact O-CB 3.24Å; S456-L460 PolarHBondContact O-N 2.67Å; M457-L460 PolarHBondContact O-N 3.11Å; V458-L460 VanDerWaalsContact C-N 3.31Å; V458-L460 PolarHBondContact O-N 3.47Å; L460-K462 VanDerWaalsContact C-N 3.32Å; L460-K462 PolarHBondContact O-N 2.78Å; L460-N463 PolarHBondContact O-N 2.85Å; L460-W464 HydrophobicContact CD1-CE3 3.86Å; L460-W464 HydrophobicContact CD1-CZ3 4Å; L460-W464 HydrophobicContact CD2-CE3 4.14Å; L460-W464 HydrophobicContact CD2-CZ3 3.84Å; L460-W464 HydrophobicContact CG-CE3 3.71Å; L460-W464 HydrophobicContact CG-CZ3 3.92Å; L460-W464 PolarHBondContact O-N 3.26Å
461A98.7Very high97.7Very high0 Ų039.2 Ų39.20%020%0.202CC..Hα-helixtrans-57-40.1179.700000113.4T404 A407 N408 L411 I419 M457 V458 N463 W464T404-A461 HydrophobicContact CG2-CB 3.72Å; A407-A461 HydrophobicContact CB-CB 4.05Å; N408-A461 HydrophobicContact CB-CB 4.22Å; N408-A461 VanDerWaalsContact CB-O 3.29Å; N408-A461 WeakPolarHBondContact CB-O 3.3Å; N408-A461 PolarHBondContact ND2-O 3.37Å; L411-A461 HydrophobicContact CD1-CB 4Å; I419-A461 HydrophobicContact CD1-CB 4.1Å; M457-A461 VanDerWaalsContact O-CB 3.28Å; M457-A461 WeakPolarHBondContact O-CB 3.42Å; M457-A461 PolarHBondContact O-N 3.05Å; V458-A461 PolarHBondContact O-N 3.2Å; A461-N463 PolarHBondContact O-N 3.43Å; A461-W464 VanDerWaalsContact O-CB 3.27Å; A461-W464 WeakPolarHBondContact O-CB 3.4Å; A461-W464 PolarHBondContact O-N 3.26Å
462K97.6Very high97.7Very high102 Ų10242.1 Ų42.144%0.44322%0.216SC..Hα-helixtrans-54.1-36.8-179-74175.972.4162.80114.1Y165 A407 V458 L460Y165-K462 HydrophobicContact CE2-CD 4.03Å; Y165-K462 HydrophobicContact CE2-CG 4.47Å; Y165-K462 WeakPolarHBondContact OH-CD 3.34Å; Y165-K462 VanDerWaalsContact OH-CE 3.3Å; Y165-K462 WeakPolarHBondContact OH-CE 3.2Å; Y165-K462 VanDerWaalsContact OH-CG 3.29Å; Y165-K462 WeakPolarHBondContact OH-CG 3.43Å; A407-K462 HydrophobicContact CB-CG 4.3Å; V458-K462 WeakPolarHBondContact O-CG 3.15Å; V458-K462 PolarHBondContact O-N 3.08Å; L460-K462 VanDerWaalsContact C-N 3.32Å; L460-K462 PolarHBondContact O-N 2.78Å
463N95.8Very high97.7Very high118 Ų11842.1 Ų42.163%0.63122%0.216SC*.THydrogen-bonded Turntrans-106.89.4-178.7-64.1-22.6000111.9L460 A461 T606L460-N463 PolarHBondContact O-N 2.85Å; A461-N463 PolarHBondContact O-N 3.43Å; N463-T606 HydrophobicContact CB-CG2 4.33Å; N463-T606 WeakPolarHBondContact O-CB 3.42Å
464W98.2Very high97.7Very high12 Ų1245.3 Ų45.35%0.04523%0.228CC..  trans-75.6130.7-175.3-166.7-91.9000111.4N408 L411 D415 H418 I419 L460 A461 V467 T606N408-W464 PolarHBondContact ND2-O 3.04Å; N408-W464 VanDerWaalsContact ND2-O 3.13Å; L411-W464 HydrophobicContact CD2-CB 3.9Å; L411-W464 HydrophobicContact CD2-CG 3.76Å; D415-W464 VanDerWaalsContact CG-NE1 3.27Å; D415-W464 PolarHBondContact OD1-NE1 2.91Å; H418-W464 HydrophobicContact CB-CH2 3.73Å; H418-W464 HydrophobicContact CB-CZ2 3.53Å; I419-W464 HydrophobicContact CD1-CB 4.35Å; I419-W464 HydrophobicContact CD1-CD2 3.99Å; I419-W464 HydrophobicContact CD1-CE3 4.36Å; I419-W464 HydrophobicContact CD1-CG 3.99Å; I419-W464 HydrophobicContact CG1-CD2 3.84Å; I419-W464 HydrophobicContact CG1-CE3 3.83Å; I419-W464 HydrophobicContact CG1-CG 4.38Å; I419-W464 HydrophobicContact CG1-CH2 4.37Å; I419-W464 HydrophobicContact CG1-CZ2 4.37Å; I419-W464 HydrophobicContact CG1-CZ3 4.11Å; L460-W464 HydrophobicContact CD1-CE3 3.86Å; L460-W464 HydrophobicContact CD1-CZ3 4Å; L460-W464 HydrophobicContact CD2-CE3 4.14Å; L460-W464 HydrophobicContact CD2-CZ3 3.84Å; L460-W464 HydrophobicContact CG-CE3 3.71Å; L460-W464 HydrophobicContact CG-CZ3 3.92Å; L460-W464 PolarHBondContact O-N 3.26Å; A461-W464 VanDerWaalsContact O-CB 3.27Å; A461-W464 WeakPolarHBondContact O-CB 3.4Å; A461-W464 PolarHBondContact O-N 3.26Å; W464-V467 HydrophobicContact CZ2-CG1 3.69Å; W464-T606 WeakPolarHBondContact CA-O 3.46Å; W464-T606 VanDerWaalsContact CE3-C 3.41Å
465T97.5Very high97.7Very high79 Ų7946.7 Ų46.749%0.48524%0.236SC..  trans-109.6138.7168-56.50000108V467 T606 G607 A608T465-V467 PolarHBondContact O-N 2.89Å; T465-T606 PolarHBondContact N-O 3.39Å; T465-G607 CarbonylContact O-C 3.49Å; T465-G607 VanDerWaalsContact O-CA 3.24Å; T465-G607 WeakPolarHBondContact O-CA 3.33Å; T465-A608 HydrophobicContact CG2-CB 4.13Å; T465-A608 PolarHBondContact O-N 2.88Å
466S97.2Very high97.7Very high58 Ų5852 Ų5241%0.40626%0.263SS..PPolyproline II helixtrans-55.5140.9-174.4-1600000112.4D415D415-S466 VanDerWaalsContact OD1-CA 3.27Å; D415-S466 WeakPolarHBondContact OD1-CA 3.34Å; D415-S466 PolarHBondContact OD1-OG 2.88Å; D415-S466 WeakPolarHBondContact OD2-CB 3.38Å; D415-S466 PolarHBondContact OD2-OG 3.4Å
467V97.4Very high97.8Very high10 Ų1052.4 Ų52.46%0.06126%0.26CS..PPolyproline II helixtrans-65.6157.7178.5-59.90000111.8R414 D415 H418 W464 T465 V603R414-V467 HydrophobicContact CB-CG2 4.18Å; D415-V467 PolarHBondContact OD1-N 2.92Å; H418-V467 HydrophobicContact CB-CG1 4.45Å; W464-V467 HydrophobicContact CZ2-CG1 3.69Å; T465-V467 PolarHBondContact O-N 2.89Å; V467-V603 HydrophobicContact CB-CG1 4.38Å; V467-V603 HydrophobicContact CB-CG2 4.26Å; V467-V603 HydrophobicContact CG1-CG1 3.56Å; V467-V603 HydrophobicContact CG1-CG2 4.22Å
468P95.7Very high97.7Very high15 Ų1557.8 Ų57.810%0.09730%0.298CS..PPolyproline II helixtrans-58.2160.3174.2-22.533.6000113.4R414 T599 E601 K609R414-P468 PolarHBondContact NH1-O 3.03Å; R414-P468 PolarHBondContact NH2-O 3.4Å; P468-T599 HydrophobicContact CB-CG2 4Å; P468-T599 HydrophobicContact CG-CG2 4.44Å; P468-T599 WeakPolarHBondContact O-CG2 3.27Å; P468-E601 HydrophobicContact CB-CB 4.34Å; P468-E601 HydrophobicContact CG-CB 3.96Å; P468-K609 HydrophobicContact CG-CG 4.26Å
469D95.1Very high97.5Very high131 Ų13159.3 Ų59.370%0.70131%0.306SS*.PPolyproline II helixtrans-54140.8179.7-66.6-24.3000112.3
470Q97.1Very high97.4Very high52 Ų5257.2 Ų57.224%0.24331%0.308CS..PPolyproline II helixtrans-81.8130.3178.3-153.2177.944.200108.9E513 G598Q470-E513 PolarHBondContact NE2-OE2 3.49Å; Q470-G598 CarbonylContact C-O 3.59Å; Q470-G598 WeakPolarHBondContact CA-O 3.37Å
471H98.2Very high97Very high44 Ų4464.8 Ų64.820%0.20434%0.342CS..EExtended strand (participates in β ladder)trans-109159168.8-68.7-176.3000110.3P505 H508 V509 Y597 G598 V600H471-P505 PolarHBondContact CE1-O 3.2Å; H471-P505 PolarHBondContact ND1-O 3.36Å; H471-H508 VanDerWaalsContact CB-O 3.27Å; H471-H508 WeakPolarHBondContact CB-O 3.49Å; H471-H508 PolarHBondContact ND1-O 2.71Å; H471-V509 HydrophobicContact CB-CG2 3.8Å; H471-V509 WeakPolarHBondContact O-CG2 3.5Å; H471-Y597 WeakPolarHBondContact O-CA 3.46Å; H471-G598 PolarHBondContact N-O 2.88Å; H471-G598 PolarHBondContact O-N 2.92Å; H471-V600 VanDerWaalsContact CE1-CG2 3.48Å; H471-V600 WeakPolarHBondContact CE1-CG2 2.99Å; H471-V600 VanDerWaalsContact ND1-CG2 3.33Å; H471-V600 WeakPolarHBondContact ND1-CG2 3.22Å
472E98.2Very high96.7Very high63 Ų6373.7 Ų73.729%0.29438%0.381SS..EExtended strand (participates in β ladder)trans-123114.1176.9-173.2-161.897.600110.3R474 R507 V595 L596 Y597E472-R474 HydrophobicContact CG-CG 4.36Å; E472-R474 WeakPolarHBondContact OE1-CD 3.44Å; E472-R474 WeakPolarHBondContact OE1-CG 3.09Å; E472-R474 IonicContact OE1-CZ 3.25Å; E472-R474 VanDerWaalsContact OE1-CZ 3.24Å; E472-R474 IonicContact OE1-NE 3.1Å; E472-R474 PolarHBondContact OE1-NE 3.49Å; E472-R474 IonicContact OE1-NH2 3.66Å; E472-R474 PolarHBondContact OE1-NH2 2.82Å; E472-R474 IonicContact OE2-CZ 2.82Å; E472-R474 IonicContact OE2-NE 3.4Å; E472-R474 IonicContact OE2-NH2 3.45Å; E472-R474 PolarHBondContact OE2-NH2 3.31Å; E472-R507 WeakPolarHBondContact O-CB 3.42Å; E472-V595 HydrophobicContact CG-CG1 3.84Å; E472-L596 WeakPolarHBondContact CA-O 3.39Å; E472-Y597 HydrophobicContact CB-CD1 4.18Å; E472-Y597 HydrophobicContact CB-CE1 4.19Å; E472-Y597 HydrophobicContact CG-CD1 3.95Å; E472-Y597 HydrophobicContact CG-CE1 3.59Å; E472-Y597 WeakPolarHBondContact OE2-CE1 3.48Å
473C98.7Very high96.6Very high0 Ų069.4 Ų69.40%037%0.366CS..EExtended strand (participates in β ladder)trans-101.8121.2171.5176.70000109.7C501 R507 V509 V595 L596C473-C501 WeakPolarHBondContact CA-SG 3.46Å; C473-C501 HydrophobicContact CB-CB 3.73Å; C473-C501 WeakPolarHBondContact CB-SG 3.49Å; C473-C501 WeakPolarHBondContact SG-CB 3.35Å; C473-C501 PolarHBondContact SG-N 2.9Å; C473-C501 VanDerWaalsContact SG-N 3.38Å; C473-C501 CovalentContact SG-SG 2.04Å; C473-C501 PolarHBondContact SG-SG 3.21Å; C473-R507 WeakPolarHBondContact CB-O 3.15Å; C473-V509 HydrophobicContact CB-CB 4.34Å; C473-V509 HydrophobicContact CB-CG2 4.04Å; C473-V595 CarbonylContact O-C 3.59Å; C473-V595 WeakPolarHBondContact O-CA 3.22Å; C473-L596 HydrophobicContact CB-CB 4.23Å; C473-L596 PolarHBondContact N-O 3Å; C473-L596 PolarHBondContact O-N 3.49Å
474R98.5Very high96.7Very high73 Ų7368.9 Ų68.928%0.27536%0.355SS..EExtended strand (participates in β ladder)trans-112.3126.5173.4-58.3-176.7-179.1-94.8-18.6109.6E472 R507 E593 L594 V595E472-R474 HydrophobicContact CG-CG 4.36Å; E472-R474 WeakPolarHBondContact OE1-CD 3.44Å; E472-R474 WeakPolarHBondContact OE1-CG 3.09Å; E472-R474 IonicContact OE1-CZ 3.25Å; E472-R474 VanDerWaalsContact OE1-CZ 3.24Å; E472-R474 IonicContact OE1-NE 3.1Å; E472-R474 PolarHBondContact OE1-NE 3.49Å; E472-R474 IonicContact OE1-NH2 3.66Å; E472-R474 PolarHBondContact OE1-NH2 2.82Å; E472-R474 IonicContact OE2-CZ 2.82Å; E472-R474 IonicContact OE2-NE 3.4Å; E472-R474 IonicContact OE2-NH2 3.45Å; E472-R474 PolarHBondContact OE2-NH2 3.31Å; R474-R507 VanDerWaalsContact N-NH2 3.18Å; R474-R507 PolarHBondContact O-NH2 2.93Å; R474-E593 HydrophobicContact CB-CG 4.26Å; R474-E593 IonicContact NH1-OE2 3.93Å; R474-E593 PolarHBondContact NH1-OE2 3.43Å; R474-E593 VanDerWaalsContact NH1-OE2 3.09Å; R474-L594 WeakPolarHBondContact CA-O 3.13Å; R474-V595 HydrophobicContact CG-CG1 4.01Å; R474-V595 HydrophobicContact CG-CG2 4.19Å
475V98.4Very high96.7Very high28 Ų2873.6 Ų73.617%0.1738%0.38CS..EExtended strand (participates in β ladder)trans-126111.4178.6-170.10000109.1L496 T498 L594V475-L496 HydrophobicContact CB-CD2 4.14Å; V475-L496 HydrophobicContact CG1-CD1 3.79Å; V475-L496 HydrophobicContact CG1-CD2 3.94Å; V475-L496 HydrophobicContact CG1-CG 4.18Å; V475-T498 WeakPolarHBondContact CG2-OG1 3.47Å; V475-L594 PolarHBondContact N-O 2.82Å; V475-L594 PolarHBondContact O-N 3.34Å
476L98.2Very high96.7Very high111 Ų11169.8 Ų69.858%0.58136%0.357SS*.EExtended strand (participates in β ladder)trans-82.1124.6177.8-175.366.8000110K591 E593L476-K591 HydrophobicContact CD1-CG 4.25Å; L476-E593 HydrophobicContact CD1-CB 4.09Å
477Y98.2Very high96.6Very high44 Ų4469.4 Ų69.417%0.17335%0.353CS..  trans-74.7126.3172.2-173.2-100.3000110.3L479 L494 R495 L496 W592Y477-L479 HydrophobicContact CD1-CD2 3.72Å; Y477-L479 HydrophobicContact CD1-CG 3.77Å; Y477-L479 HydrophobicContact CE1-CD2 3.7Å; Y477-L479 HydrophobicContact CE1-CG 4.23Å; Y477-L479 PolarHBondContact O-N 2.69Å; Y477-L479 VanDerWaalsContact O-N 3.11Å; Y477-L494 HydrophobicContact CD1-CD1 4.07Å; Y477-L494 HydrophobicContact CE1-CB 4.33Å; Y477-L494 HydrophobicContact CE1-CD1 3.81Å; Y477-L494 HydrophobicContact CE1-CD2 4.01Å; Y477-L494 HydrophobicContact CE1-CG 4.29Å; Y477-L494 HydrophobicContact CE2-CB 4.44Å; Y477-R495 VanDerWaalsContact CE2-O 3.3Å; Y477-R495 WeakPolarHBondContact CE2-O 3.42Å; Y477-L496 HydrophobicContact CD2-CB 3.98Å; Y477-L496 HydrophobicContact CD2-CD1 3.9Å; Y477-L496 HydrophobicContact CD2-CG 4.43Å; Y477-W592 VanDerWaalsContact CB-CE3 3.48Å; Y477-W592 WeakPolarHBondContact CB-O 3.32Å; Y477-W592 AromaticContact CD1-CE3 3.85Å; Y477-W592 HydrophobicContact CD1-CE3 3.85Å; Y477-W592 HydrophobicContact CD1-CZ3 4.37Å; Y477-W592 AromaticContact CD2-CE3 3.75Å; Y477-W592 HydrophobicContact CD2-CE3 3.75Å; Y477-W592 AromaticContact CD2-CZ3 3.58Å; Y477-W592 HydrophobicContact CD2-CZ3 3.58Å; Y477-W592 HydrophobicContact CE2-CE3 4.47Å; Y477-W592 HydrophobicContact CE2-CZ3 4.07Å; Y477-W592 HydrophobicContact CG-CD2 4.34Å; Y477-W592 AromaticContact CG-CE3 3.4Å; Y477-W592 HydrophobicContact CG-CE3 3.4Å; Y477-W592 VanDerWaalsContact CG-CE3 3.4Å; Y477-W592 AromaticContact CG-CZ3 3.77Å; Y477-W592 HydrophobicContact CG-CZ3 3.77Å; Y477-W592 PolarHBondContact N-O 3.39Å
478S97.2Very high96.5Very high112 Ų11273.5 Ų73.578%0.78337%0.374SS*.  trans-70.5106.1-179.9-178.50000111.2
479L95.7Very high96.4Very high32 Ų3282 Ų8217%0.16840%0.404CS..  trans-107.6151.3174-70.2167.1000111Y477 R484 L494 L589Y477-L479 HydrophobicContact CD1-CD2 3.72Å; Y477-L479 HydrophobicContact CD1-CG 3.77Å; Y477-L479 HydrophobicContact CE1-CD2 3.7Å; Y477-L479 HydrophobicContact CE1-CG 4.23Å; Y477-L479 PolarHBondContact O-N 2.69Å; Y477-L479 VanDerWaalsContact O-N 3.11Å; L479-R484 HydrophobicContact CD2-CB 3.93Å; L479-L494 HydrophobicContact CD2-CD1 4.49Å; L479-L589 HydrophobicContact CD1-CD2 4.25Å; L479-L589 HydrophobicContact CD1-CG 4.16Å
480P95.4Very high96.5Very high83 Ų8378.3 Ų78.354%0.53939%0.388SS..  trans-57.1153.1166.1-20.732.7000111.1K482 G483P480-K482 PolarHBondContact O-N 3.03Å; P480-K482 VanDerWaalsContact O-N 3.14Å; P480-G483 WeakPolarHBondContact O-CA 3.48Å; P480-G483 PolarHBondContact O-N 3.32Å
481H90Very high96.6Very high193 Ų19378.6 Ų78.689%0.89439%0.394SS*.THydrogen-bonded Turntrans-55.6-35.1179.8-177.471.5000113.6G483H481-G483 PolarHBondContact O-N 3.23Å
482K92.6Very high96.6Very high187 Ų18777 Ų7781%0.81339%0.387SS*.THydrogen-bonded Turntrans-78.61.8175.7-65.1-174.4178.1-178.80113.9P480 T588P480-K482 PolarHBondContact O-N 3.03Å; P480-K482 VanDerWaalsContact O-N 3.14Å; K482-T588 WeakPolarHBondContact O-CG2 3.44Å
483G96.2Very high96.6Very high12 Ų1280.6 Ų80.612%0.12440%0.397CS..  trans72.5-171.5-170.800000113.3P480 H481 L589P480-G483 WeakPolarHBondContact O-CA 3.48Å; P480-G483 PolarHBondContact O-N 3.32Å; H481-G483 PolarHBondContact O-N 3.23Å; G483-L589 CarbonylContact C-O 3.49Å; G483-L589 WeakPolarHBondContact CA-O 3.47Å
484R97.2Very high96.6Very high108 Ų10880.6 Ų80.641%0.40840%0.398SS..EExtended strand (participates in β ladder)trans-118.8134176.5-170.1161.9179.2-179.9-0.2109.9L479 V486 L492 L589L479-R484 HydrophobicContact CD2-CB 3.93Å; R484-V486 PolarHBondContact O-N 2.88Å; R484-L492 HydrophobicContact CB-CD2 4.29Å; R484-L492 HydrophobicContact CG-CD1 4.01Å; R484-L492 HydrophobicContact CG-CD2 4.05Å; R484-L589 PolarHBondContact N-O 3.26Å; R484-L589 PolarHBondContact O-N 2.78Å
485I97.8Very high96.5Very high110 Ų11084.9 Ų84.956%0.56441%0.414SS*.EExtended strand (participates in β ladder)trans-68.2129.7178.6-65.2172.3000109P487I485-P487 WeakPolarHBondContact O-CD 3.39Å
486V97.8Very high96.5Very high0 Ų084.3 Ų84.30%041%0.41CS..EExtended strand (participates in β ladder)trans-92.1104.1162.8-173.50000106.6R484 L492 L521 V579 N581 A587 L589R484-V486 PolarHBondContact O-N 2.88Å; V486-L492 HydrophobicContact CB-CB 4.37Å; V486-L492 HydrophobicContact CG1-CB 4.09Å; V486-L492 HydrophobicContact CG2-CB 4.12Å; V486-L492 HydrophobicContact CG2-CD2 3.82Å; V486-L521 HydrophobicContact CG2-CD1 3.99Å; V486-V579 HydrophobicContact CG1-CB 4.3Å; V486-V579 HydrophobicContact CG1-CG1 4Å; V486-V579 VanDerWaalsContact CG1-O 3.3Å; V486-V579 WeakPolarHBondContact CG1-O 3.41Å; V486-V579 HydrophobicContact CG2-CB 4.18Å; V486-V579 HydrophobicContact CG2-CG1 3.89Å; V486-N581 HydrophobicContact CB-CB 4.46Å; V486-N581 HydrophobicContact CG1-CB 3.6Å; V486-N581 PolarHBondContact O-ND2 2.65Å; V486-A587 HydrophobicContact CB-CB 4.02Å; V486-A587 HydrophobicContact CG2-CB 4.42Å; V486-A587 PolarHBondContact N-O 3.39Å; V486-A587 PolarHBondContact O-N 2.58Å; V486-A587 VanDerWaalsContact O-N 3.1Å; V486-L589 HydrophobicContact CG2-CB 4.4Å
487P95.8Very high96.6Very high49 Ų4983.2 Ų83.232%0.31841%0.411SS..  trans-59.8149-173.220.9-29.5000111.7I485I485-P487 WeakPolarHBondContact O-CD 3.39Å
488L95Very high96.6Very high97 Ų9781.9 Ų81.951%0.50841%0.408SS..THydrogen-bonded Turntrans-61.8140.6175.866.999.9000110.9S490L488-S490 WeakPolarHBondContact O-CB 3.39Å; L488-S490 PolarHBondContact O-N 3.11Å; L488-S490 VanDerWaalsContact O-N 3.11Å
489R93.7Very high96.6Very high193 Ų19380.5 Ų80.573%0.72839%0.392SS*.THydrogen-bonded Turntrans47.238.8-179-58.8-176.7177.4179.4-0.5113.5N581 H583R489-N581 WeakPolarHBondContact CA-O 3.08Å; R489-N581 PolarHBondContact N-O 3.4Å; R489-H583 PolarHBondContact N-O 3.39Å
490S96.9Very high96.7Very high53 Ų5379 Ų7937%0.37138%0.384SS..EExtended strand (participates in β ladder)trans-153.7178.6-171.9-172.30000110.4L488 N581L488-S490 WeakPolarHBondContact O-CB 3.39Å; L488-S490 PolarHBondContact O-N 3.11Å; L488-S490 VanDerWaalsContact O-N 3.11Å; S490-N581 PolarHBondContact N-O 3.04Å; S490-N581 PolarHBondContact O-N 3.19Å
491V97.8Very high96.8Very high59 Ų5975.7 Ų75.736%0.35836%0.362SS..EExtended strand (participates in β ladder)trans-123.8124.9-172.1-172.20000109.5E578 V579 Q580V491-E578 HydrophobicContact CG1-CB 4.01Å; V491-V579 WeakPolarHBondContact CA-O 3.2Å; V491-Q580 HydrophobicContact CG1-CB 4.44Å; V491-Q580 HydrophobicContact CG2-CB 3.89Å; V491-Q580 HydrophobicContact CG2-CG 3.99Å
492L98.2Very high97.2Very high10 Ų1070.2 Ų70.25%0.05234%0.342CS..EExtended strand (participates in β ladder)trans-85.3120.8164.1176.363.6000108.9R484 V486 L494 E578 V579 L589R484-L492 HydrophobicContact CB-CD2 4.29Å; R484-L492 HydrophobicContact CG-CD1 4.01Å; R484-L492 HydrophobicContact CG-CD2 4.05Å; V486-L492 HydrophobicContact CB-CB 4.37Å; V486-L492 HydrophobicContact CG1-CB 4.09Å; V486-L492 HydrophobicContact CG2-CB 4.12Å; V486-L492 HydrophobicContact CG2-CD2 3.82Å; L492-L494 HydrophobicContact CD1-CD2 3.88Å; L492-L494 HydrophobicContact CD1-CG 4.48Å; L492-L494 HydrophobicContact CD2-CD1 4.23Å; L492-L494 HydrophobicContact CD2-CD2 4.27Å; L492-L494 HydrophobicContact CD2-CG 4.28Å; L492-L494 HydrophobicContact CG-CD2 4.03Å; L492-L494 HydrophobicContact CG-CG 4.1Å; L492-E578 CarbonylContact O-C 3.46Å; L492-E578 WeakPolarHBondContact O-CA 3.27Å; L492-V579 HydrophobicContact CB-CB 4.49Å; L492-V579 PolarHBondContact N-O 3.32Å; L492-V579 PolarHBondContact O-N 2.97Å; L492-L589 HydrophobicContact CD2-CB 4.42Å; L492-L589 HydrophobicContact CD2-CD2 4.35Å
493R98.4Very high97.3Very high138 Ų13866.2 Ų66.252%0.52134%0.338SS..EExtended strand (participates in β ladder)trans-111.8121.8175.1-174.5177.5-71.5141.3-7.8110.5V576 E578R493-V576 HydrophobicContact CG-CG1 3.6Å; R493-E578 HydrophobicContact CG-CG 4.26Å; R493-E578 IonicContact CZ-OE1 3.24Å; R493-E578 IonicContact NE-OE1 3.59Å; R493-E578 PolarHBondContact NE-OE1 3.26Å; R493-E578 IonicContact NH2-OE1 2.68Å; R493-E578 PolarHBondContact NH2-OE1 2.85Å
494L98.5Very high97.4Very high1 Ų167.7 Ų67.71%0.00535%0.346CS..EExtended strand (participates in β ladder)trans-117.2140.5178.4-54.8-179.9000109.9Y477 L479 L492 V576 L577 L589 W592Y477-L494 HydrophobicContact CD1-CD1 4.07Å; Y477-L494 HydrophobicContact CE1-CB 4.33Å; Y477-L494 HydrophobicContact CE1-CD1 3.81Å; Y477-L494 HydrophobicContact CE1-CD2 4.01Å; Y477-L494 HydrophobicContact CE1-CG 4.29Å; Y477-L494 HydrophobicContact CE2-CB 4.44Å; L479-L494 HydrophobicContact CD2-CD1 4.49Å; L492-L494 HydrophobicContact CD1-CD2 3.88Å; L492-L494 HydrophobicContact CD1-CG 4.48Å; L492-L494 HydrophobicContact CD2-CD1 4.23Å; L492-L494 HydrophobicContact CD2-CD2 4.27Å; L492-L494 HydrophobicContact CD2-CG 4.28Å; L492-L494 HydrophobicContact CG-CD2 4.03Å; L492-L494 HydrophobicContact CG-CG 4.1Å; L494-V576 CarbonylContact O-C 3.57Å; L494-V576 WeakPolarHBondContact O-CA 3.49Å; L494-L577 PolarHBondContact N-O 3.21Å; L494-L577 PolarHBondContact O-N 2.8Å; L494-L589 HydrophobicContact CD1-CD2 3.46Å; L494-L589 VanDerWaalsContact CD1-CD2 3.46Å; L494-W592 HydrophobicContact CB-CE3 3.96Å; L494-W592 HydrophobicContact CB-CH2 4.42Å; L494-W592 HydrophobicContact CB-CZ3 3.48Å; L494-W592 VanDerWaalsContact CB-CZ3 3.48Å; L494-W592 HydrophobicContact CD1-CE3 3.86Å; L494-W592 HydrophobicContact CD1-CZ3 4.27Å
495R98.5Very high97.2Very high163 Ų16367.3 Ų67.362%0.61536%0.358SS*.EExtended strand (participates in β ladder)trans-116.5125.3176.7-66.4-171.7172.296.4-3.5109.3Y477 T574 W575 V576Y477-R495 VanDerWaalsContact CE2-O 3.3Å; Y477-R495 WeakPolarHBondContact CE2-O 3.42Å; R495-T574 HydrophobicContact CB-CG2 3.9Å; R495-T574 HydrophobicContact CG-CG2 4.27Å; R495-W575 CarbonylContact C-O 3.51Å; R495-W575 WeakPolarHBondContact CA-O 3.22Å; R495-V576 HydrophobicContact CG-CG2 4.26Å
496L98.4Very high97.2Very high16 Ų1666.6 Ų66.68%0.08436%0.363CS..EExtended strand (participates in β ladder)trans-121117.4177176.565000108.7V475 Y477 T574 W575 W592 L594V475-L496 HydrophobicContact CB-CD2 4.14Å; V475-L496 HydrophobicContact CG1-CD1 3.79Å; V475-L496 HydrophobicContact CG1-CD2 3.94Å; V475-L496 HydrophobicContact CG1-CG 4.18Å; Y477-L496 HydrophobicContact CD2-CB 3.98Å; Y477-L496 HydrophobicContact CD2-CD1 3.9Å; Y477-L496 HydrophobicContact CD2-CG 4.43Å; L496-T574 WeakPolarHBondContact O-CA 3.42Å; L496-W575 PolarHBondContact N-O 3.23Å; L496-W575 PolarHBondContact O-N 3.19Å; L496-W592 HydrophobicContact CB-CH2 3.43Å; L496-W592 VanDerWaalsContact CB-CH2 3.43Å; L496-W592 HydrophobicContact CB-CZ2 4.09Å; L496-W592 HydrophobicContact CB-CZ3 3.83Å; L496-W592 HydrophobicContact CD2-CH2 4.27Å; L496-W592 HydrophobicContact CD2-CZ2 4.16Å; L496-L594 HydrophobicContact CD2-CB 3.65Å; L496-L594 HydrophobicContact CD2-CD2 3.97Å; L496-L594 HydrophobicContact CD2-CG 4.49Å
497S98.3Very high97.2Very high87 Ų8771 Ų7161%0.60838%0.379SS*.EExtended strand (participates in β ladder)trans-93.3134.4173.3-55.60000109.8G573 T574S497-G573 WeakPolarHBondContact CA-O 3.3Å; S497-T574 PolarHBondContact OG-OG1 3.02Å
498T98.3Very high97.3Very high16 Ų1670.4 Ų70.410%0.09837%0.372CS..EExtended strand (participates in β ladder)trans-137.7147.9176179.20000109.9V475 G500 S572 G573 L594 L596V475-T498 WeakPolarHBondContact CG2-OG1 3.47Å; T498-G500 VanDerWaalsContact C-N 3.32Å; T498-G500 PolarHBondContact OG1-N 2.73Å; T498-S572 CarbonylContact O-C 3.59Å; T498-S572 WeakPolarHBondContact O-CA 3.18Å; T498-G573 PolarHBondContact N-O 3.42Å; T498-G573 PolarHBondContact O-N 3.17Å; T498-L594 HydrophobicContact CG2-CD2 4.34Å; T498-L596 HydrophobicContact CG2-CD1 4.11Å
499D97.9Very high97.5Very high84 Ų8465.8 Ų65.845%0.44935%0.348SS..  trans-93.59.2171.158.415.9000112.2C501 V502D499-C501 WeakPolarHBondContact OD1-CA 3.29Å; D499-C501 PolarHBondContact OD1-N 3.38Å; D499-V502 HydrophobicContact CB-CB 4.39Å; D499-V502 HydrophobicContact CB-CG1 3.9Å; D499-V502 VanDerWaalsContact CG-CG1 3.47Å; D499-V502 PolarHBondContact OD1-N 3.21Å; D499-V502 VanDerWaalsContact OD2-CG1 3.27Å; D499-V502 WeakPolarHBondContact OD2-CG1 3.44Å
500G97.8Very high97.7Very high0 Ų058.1 Ų58.10%032%0.323CS..SBendtrans79.319.7-174.900000113.6T498 H508 V509T498-G500 VanDerWaalsContact C-N 3.32Å; T498-G500 PolarHBondContact OG1-N 2.73Å; G500-H508 CarbonylContact O-C 3.58Å; G500-H508 VanDerWaalsContact O-CA 3.28Å; G500-H508 WeakPolarHBondContact O-CA 3.42Å; G500-H508 PolarHBondContact O-CD2 3.45Å; G500-V509 PolarHBondContact O-N 3.45Å
501C98.3Very high97.8Very high14 Ų1457.1 Ų57.110%0.09531%0.311CS..SBendtrans65.636.1-174.3-60.10000113C473 D499 S503 S504 R507C473-C501 WeakPolarHBondContact CA-SG 3.46Å; C473-C501 HydrophobicContact CB-CB 3.73Å; C473-C501 WeakPolarHBondContact CB-SG 3.49Å; C473-C501 WeakPolarHBondContact SG-CB 3.35Å; C473-C501 PolarHBondContact SG-N 2.9Å; C473-C501 VanDerWaalsContact SG-N 3.38Å; C473-C501 CovalentContact SG-SG 2.04Å; C473-C501 PolarHBondContact SG-SG 3.21Å; D499-C501 WeakPolarHBondContact OD1-CA 3.29Å; D499-C501 PolarHBondContact OD1-N 3.38Å; C501-S503 PolarHBondContact O-N 3.22Å; C501-S503 VanDerWaalsContact O-N 3.12Å; C501-S504 CarbonylContact O-C 3.55Å; C501-S504 PolarHBondContact O-N 3.03Å; C501-R507 HydrophobicContact CB-CB 4.15Å
502V97.1Very high97.8Very high78 Ų7854.4 Ų54.447%0.47330%0.295SS..THydrogen-bonded Turntrans-56.3-31.4-176750000113.5D499 S504D499-V502 HydrophobicContact CB-CB 4.39Å; D499-V502 HydrophobicContact CB-CG1 3.9Å; D499-V502 VanDerWaalsContact CG-CG1 3.47Å; D499-V502 PolarHBondContact OD1-N 3.21Å; D499-V502 VanDerWaalsContact OD2-CG1 3.27Å; D499-V502 WeakPolarHBondContact OD2-CG1 3.44Å; V502-S504 PolarHBondContact O-N 3.42Å
503S96.3Very high97.8Very high103 Ų10354 Ų5472%0.7229%0.292SS*.THydrogen-bonded Turntrans-68.5-14.5178.358.50000114C501C501-S503 PolarHBondContact O-N 3.22Å; C501-S503 VanDerWaalsContact O-N 3.12Å
504S96.8Very high97.8Very high43 Ų4347.6 Ų47.630%0.30127%0.268SS..SBendtrans-121.791.4179.7-65.80000109.6C501 V502 S506 R507 H508C501-S504 CarbonylContact O-C 3.55Å; C501-S504 PolarHBondContact O-N 3.03Å; V502-S504 PolarHBondContact O-N 3.42Å; S504-S506 VanDerWaalsContact C-N 3.25Å; S504-S506 PolarHBondContact O-N 3.46Å; S504-S506 VanDerWaalsContact O-N 3.08Å; S504-R507 CarbonylContact O-C 3.46Å; S504-R507 WeakPolarHBondContact O-CA 3.13Å; S504-R507 PolarHBondContact O-N 3.48Å; S504-H508 PolarHBondContact O-N 3.06Å
505P94.5Very high97.8Very high99 Ų9947.5 Ų47.564%0.64327%0.268SS*.G310 helixtrans-52.8-36.1-172.8-30.636000115.3H471 R507 H508H471-P505 PolarHBondContact CE1-O 3.2Å; H471-P505 PolarHBondContact ND1-O 3.36Å; P505-R507 PolarHBondContact O-N 2.79Å; P505-H508 PolarHBondContact O-N 2.9Å
506S96.4Very high97.9Very high96 Ų9640.5 Ų40.567%0.67124%0.242SC*.G310 helixtrans-73-9.4177.256.80000114.9S504S504-S506 VanDerWaalsContact C-N 3.25Å; S504-S506 PolarHBondContact O-N 3.46Å; S504-S506 VanDerWaalsContact O-N 3.08Å
507R97.8Very high97.9Very high92 Ų9239.7 Ų39.735%0.34724%0.238SC..G310 helixtrans-120-5.2-179.9-61.5-179.167.1-160-1.7112.2E472 C473 R474 C501 S504 P505 V509E472-R507 WeakPolarHBondContact O-CB 3.42Å; C473-R507 WeakPolarHBondContact CB-O 3.15Å; R474-R507 VanDerWaalsContact N-NH2 3.18Å; R474-R507 PolarHBondContact O-NH2 2.93Å; C501-R507 HydrophobicContact CB-CB 4.15Å; S504-R507 CarbonylContact O-C 3.46Å; S504-R507 WeakPolarHBondContact O-CA 3.13Å; S504-R507 PolarHBondContact O-N 3.48Å; P505-R507 PolarHBondContact O-N 2.79Å; R507-V509 PolarHBondContact O-N 2.77Å
508H98.5Very high97.9Very high36 Ų3639 Ų3917%0.16722%0.222CC..  trans-66.4125.2-176.4179.9-149.1000109.7H471 G500 S504 P505 V510 V600H471-H508 VanDerWaalsContact CB-O 3.27Å; H471-H508 WeakPolarHBondContact CB-O 3.49Å; H471-H508 PolarHBondContact ND1-O 2.71Å; G500-H508 CarbonylContact O-C 3.58Å; G500-H508 VanDerWaalsContact O-CA 3.28Å; G500-H508 WeakPolarHBondContact O-CA 3.42Å; G500-H508 PolarHBondContact O-CD2 3.45Å; S504-H508 PolarHBondContact O-N 3.06Å; P505-H508 PolarHBondContact O-N 2.9Å; H508-V510 WeakPolarHBondContact CE1-CG2 3.39Å; H508-V510 VanDerWaalsContact NE2-CG2 3.33Å; H508-V510 WeakPolarHBondContact NE2-CG2 3.44Å; H508-V600 HydrophobicContact CB-CG2 4.17Å; H508-V600 WeakPolarHBondContact O-CG2 3.19Å
509V98.6Very high97.9Very high1 Ų138.2 Ų38.21%0.00622%0.217CC..  trans-121.3125.4175.1176.80000107.8H471 C473 G500 R507 L512 A571 L596H471-V509 HydrophobicContact CB-CG2 3.8Å; H471-V509 WeakPolarHBondContact O-CG2 3.5Å; C473-V509 HydrophobicContact CB-CB 4.34Å; C473-V509 HydrophobicContact CB-CG2 4.04Å; G500-V509 PolarHBondContact O-N 3.45Å; R507-V509 PolarHBondContact O-N 2.77Å; V509-L512 HydrophobicContact CG1-CD2 4.17Å; V509-A571 HydrophobicContact CB-CB 4.43Å; V509-A571 HydrophobicContact CG1-CB 4.04Å; V509-A571 VanDerWaalsContact O-CB 3.24Å; V509-A571 WeakPolarHBondContact O-CB 3.24Å; V509-L596 HydrophobicContact CG1-CB 4.48Å
510V98.3Very high97.9Very high32 Ų3235.5 Ų35.519%0.19420%0.203CC..  trans-105.3-51.7175.2-179.30000110.1H508 T570 A571 T599 V600H508-V510 WeakPolarHBondContact CE1-CG2 3.39Å; H508-V510 VanDerWaalsContact NE2-CG2 3.33Å; H508-V510 WeakPolarHBondContact NE2-CG2 3.44Å; V510-T570 CarbonylContact O-C 3.55Å; V510-T570 VanDerWaalsContact O-CA 3.23Å; V510-T570 WeakPolarHBondContact O-CA 3.31Å; V510-A571 PolarHBondContact O-N 3.47Å; V510-T599 WeakPolarHBondContact CA-O 3.25Å; V510-T599 PolarHBondContact N-O 3.49Å; V510-V600 HydrophobicContact CG2-CG1 4.45Å; V510-V600 WeakPolarHBondContact CG2-O 3.48Å
511Y98.1Very high97.9Very high32 Ų3235.5 Ų35.513%0.12520%0.203CC..EExtended strand (participates in β ladder)trans-110.3123.1-175.8-53.4-85.2000110.7E569 G598 T599 E601 P602Y511-E569 WeakPolarHBondContact CA-O 3.45Å; Y511-G598 CarbonylContact O-C 3.56Å; Y511-G598 WeakPolarHBondContact O-CA 3.47Å; Y511-T599 PolarHBondContact N-O 3.17Å; Y511-T599 PolarHBondContact O-N 3.16Å; Y511-E601 VanDerWaalsContact CD2-C 3.47Å; Y511-E601 WeakPolarHBondContact CD2-O 3.5Å; Y511-E601 VanDerWaalsContact CE2-C 3.47Å; Y511-P602 HydrophobicContact CD2-CB 4.37Å; Y511-P602 HydrophobicContact CE1-CB 4.16Å; Y511-P602 HydrophobicContact CE2-CB 3.79Å; Y511-P602 HydrophobicContact CE2-CG 4.23Å
512L98.7Very high97.8Very high2 Ų237.7 Ų37.71%0.0122%0.219CC..EExtended strand (participates in β ladder)trans-77.7148.2-170.7-62.6169.3000113.3V509 V515 C566 G568 E569 A571 W575 L596V509-L512 HydrophobicContact CG1-CD2 4.17Å; L512-V515 HydrophobicContact CD1-CG2 3.99Å; L512-V515 HydrophobicContact CD2-CG2 3.81Å; L512-V515 HydrophobicContact CG-CG2 4.32Å; L512-C566 HydrophobicContact CD1-CB 4.21Å; L512-G568 PolarHBondContact O-N 2.88Å; L512-E569 HydrophobicContact CD1-CB 4.18Å; L512-E569 WeakPolarHBondContact CG-O 3.43Å; L512-E569 PolarHBondContact N-O 3.23Å; L512-A571 HydrophobicContact CD2-CB 3.65Å; L512-A571 HydrophobicContact CG-CB 4.13Å; L512-W575 HydrophobicContact CD1-CH2 3.75Å; L512-W575 HydrophobicContact CD1-CZ2 3.67Å; L512-L596 HydrophobicContact CD2-CB 3.99Å; L512-L596 HydrophobicContact CD2-CD2 3.95Å; L512-L596 HydrophobicContact CD2-CG 4.42Å
513E98.6Very high97.8Very high2 Ų234.3 Ų34.31%0.00920%0.199CC..EExtended strand (participates in β ladder)trans-118.7-59164.1-66174.9158.200109.2R414 H418 Q470 W567 Y597R414-E513 IonicContact CZ-OE1 2.71Å; R414-E513 IonicContact CZ-OE2 2.98Å; R414-E513 IonicContact NE-OE1 2.75Å; R414-E513 PolarHBondContact NE-OE1 3.41Å; R414-E513 IonicContact NE-OE2 3.62Å; R414-E513 PolarHBondContact NE-OE2 2.95Å; R414-E513 IonicContact NH2-OE1 3.41Å; R414-E513 PolarHBondContact NH2-OE1 3Å; R414-E513 IonicContact NH2-OE2 3.46Å; R414-E513 PolarHBondContact NH2-OE2 3.11Å; R414-E513 VanDerWaalsContact NH2-OE2 3.13Å; H418-E513 IonicContact CD2-OE1 3.52Å; H418-E513 IonicContact CE1-OE1 3.84Å; H418-E513 IonicContact NE2-OE1 3.48Å; H418-E513 PolarHBondContact NE2-OE1 2.81Å; Q470-E513 PolarHBondContact NE2-OE2 3.49Å; E513-W567 HydrophobicContact CB-CD2 4.32Å; E513-W567 HydrophobicContact CB-CE3 4.31Å; E513-W567 HydrophobicContact CB-CH2 3.95Å; E513-W567 HydrophobicContact CB-CZ2 3.98Å; E513-W567 HydrophobicContact CB-CZ3 4.13Å; E513-W567 HydrophobicContact CG-CH2 4.33Å; E513-W567 HydrophobicContact CG-CZ2 3.89Å; E513-Y597 PolarHBondContact N-O 2.69Å
514H98.7Very high97.6Very high2 Ų230.4 Ų30.41%0.00918%0.175CC..EExtended strand (participates in β ladder)trans-124.2143.8178.5-52.986.2000110.4I335 Q417 M562 W567 Y597I335-H514 HydrophobicContact CB-CB 4.28Å; I335-H514 HydrophobicContact CG2-CB 3.58Å; Q417-H514 PolarHBondContact OE1-CE1 3.28Å; Q417-H514 PolarHBondContact OE1-NE2 2.8Å; H514-M562 HydrophobicContact CB-SD 4.23Å; H514-W567 AromaticContact CE1-CH2 3.79Å; H514-W567 AromaticContact CE1-CZ3 3.65Å; H514-W567 AromaticContact NE2-CZ3 3.61Å; H514-Y597 HydrophobicContact CB-CD2 3.93Å; H514-Y597 HydrophobicContact CB-CG 4.4Å; H514-Y597 PolarHBondContact N-O 2.91Å; H514-Y597 PolarHBondContact O-N 3.43Å
515V98.8Very high97.6Very high0 Ų030.8 Ų30.80%017%0.171CC..EExtended strand (participates in β ladder)trans-128.7133173.1175.10000109.4L512 L533 M562 T563 C566 W575 L594 V595 L596L512-V515 HydrophobicContact CD1-CG2 3.99Å; L512-V515 HydrophobicContact CD2-CG2 3.81Å; L512-V515 HydrophobicContact CG-CG2 4.32Å; V515-L533 HydrophobicContact CG1-CD2 3.64Å; V515-M562 CarbonylContact O-C 3.55Å; V515-M562 WeakPolarHBondContact O-CA 3.16Å; V515-T563 HydrophobicContact CB-CG2 3.86Å; V515-T563 HydrophobicContact CG1-CG2 4.29Å; V515-T563 PolarHBondContact N-O 2.88Å; V515-T563 PolarHBondContact O-N 3.07Å; V515-C566 VanDerWaalsContact CG2-SG 3.54Å; V515-W575 HydrophobicContact CB-CH2 4.39Å; V515-W575 HydrophobicContact CG1-CH2 3.97Å; V515-W575 HydrophobicContact CG1-CZ3 3.9Å; V515-W575 HydrophobicContact CG2-CH2 3.8Å; V515-W575 HydrophobicContact CG2-CZ2 4.39Å; V515-W575 HydrophobicContact CG2-CZ3 4.49Å; V515-L594 HydrophobicContact CG1-CD1 3.78Å; V515-V595 CarbonylContact C-O 3.46Å; V515-V595 WeakPolarHBondContact CA-O 3.4Å; V515-L596 HydrophobicContact CB-CD2 4.31Å; V515-L596 HydrophobicContact CG1-CD2 3.79Å; V515-L596 HydrophobicContact CG2-CD2 3.71Å
516Q98.7Very high97.7Very high15 Ų1527.7 Ų27.77%0.0715%0.147CC..EExtended strand (participates in β ladder)trans-118.8136.1173.5-62.5175-33.300111.3A560 F561 M562 V595 Y597Q516-A560 HydrophobicContact CB-CB 4.36Å; Q516-A560 HydrophobicContact CG-CB 4.44Å; Q516-F561 CarbonylContact C-O 3.5Å; Q516-F561 WeakPolarHBondContact CA-O 3.45Å; Q516-M562 HydrophobicContact CG-CB 4.03Å; Q516-M562 HydrophobicContact CG-CG 4.02Å; Q516-V595 HydrophobicContact CB-CB 4.18Å; Q516-V595 PolarHBondContact N-O 2.86Å; Q516-V595 PolarHBondContact O-N 3Å; Q516-Y597 HydrophobicContact CG-CE2 4.17Å; Q516-Y597 PolarHBondContact OE1-OH 3.31Å; Q516-Y597 VanDerWaalsContact OE1-OH 3.12Å
517A98.6Very high97.8Very high0 Ų023.2 Ų23.20%012%0.115CC..EExtended strand (participates in β ladder)trans-99.798.8160.800000108.3I519 L533 L543 F561 L577A517-I519 HydrophobicContact CB-CG2 4.41Å; A517-I519 PolarHBondContact O-N 3.42Å; A517-L533 HydrophobicContact CB-CD2 4.47Å; A517-L543 HydrophobicContact CB-CD1 3.52Å; A517-F561 PolarHBondContact N-O 3.29Å; A517-F561 PolarHBondContact O-N 2.85Å; A517-L577 HydrophobicContact CB-CD1 4.24Å
518R98.5Very high97.7Very high72 Ų7219.3 Ų19.327%0.27210%0.101SC..EExtended strand (participates in β ladder)trans-86.1109.4178.1-169.6176.5-175.9122.6-0.6109.8D558 W559 A560 W592 E593R518-D558 WeakPolarHBondContact CD-OD1 3.39Å; R518-D558 WeakPolarHBondContact CG-OD1 3.29Å; R518-D558 IonicContact CZ-OD1 2.65Å; R518-D558 IonicContact CZ-OD2 3.26Å; R518-D558 VanDerWaalsContact CZ-OD2 3.27Å; R518-D558 PolarHBondContact NE-O 3.1Å; R518-D558 IonicContact NE-OD1 3.79Å; R518-D558 PolarHBondContact NE-OD1 3.03Å; R518-D558 IonicContact NE-OD2 3.24Å; R518-D558 PolarHBondContact NE-OD2 3.06Å; R518-D558 IonicContact NH2-OD1 2.96Å; R518-D558 IonicContact NH2-OD2 2.73Å; R518-D558 PolarHBondContact NH2-OD2 3Å; R518-W559 CarbonylContact C-O 3.54Å; R518-W559 VanDerWaalsContact CA-O 3.29Å; R518-W559 WeakPolarHBondContact CA-O 3.43Å; R518-A560 HydrophobicContact CB-CB 4.42Å; R518-A560 HydrophobicContact CG-CB 4.34Å; R518-W592 WeakPolarHBondContact O-CA 3.47Å; R518-E593 HydrophobicContact CB-CB 4.32Å; R518-E593 PolarHBondContact N-O 2.92Å; R518-E593 PolarHBondContact O-N 2.82Å
519I98.4Very high97.7Very high0 Ų017.6 Ų17.60%09%0.093CC..EExtended strand (participates in β ladder)trans-123.8149.9-170.270.8173.2000113.7A517 L521 V531 D558 W559 F561 L577 L589 K591 W592A517-I519 HydrophobicContact CB-CG2 4.41Å; A517-I519 PolarHBondContact O-N 3.42Å; I519-L521 HydrophobicContact CD1-CB 4.05Å; I519-L521 HydrophobicContact CD1-CD2 3.94Å; I519-L521 HydrophobicContact CG1-CB 4.46Å; I519-V531 HydrophobicContact CD1-CG2 4.27Å; I519-D558 CarbonylContact O-C 2.89Å; I519-D558 VanDerWaalsContact O-CA 3.29Å; I519-D558 WeakPolarHBondContact O-CA 3.48Å; I519-D558 PolarHBondContact O-N 2.84Å; I519-W559 PolarHBondContact N-O 3.49Å; I519-W559 PolarHBondContact O-N 2.69Å; I519-F561 HydrophobicContact CD1-CD2 4Å; I519-F561 HydrophobicContact CD1-CE2 3.64Å; I519-F561 HydrophobicContact CG1-CD2 4Å; I519-F561 HydrophobicContact CG1-CE2 3.81Å; I519-L577 HydrophobicContact CG2-CD2 4.41Å; I519-L589 HydrophobicContact CB-CD1 4.03Å; I519-L589 HydrophobicContact CG2-CD1 4.34Å; I519-K591 CarbonylContact C-O 3.59Å; I519-K591 VanDerWaalsContact CA-O 3.23Å; I519-K591 WeakPolarHBondContact CA-O 3.19Å; I519-W592 HydrophobicContact CG2-CB 4.27Å; I519-W592 HydrophobicContact CG2-CG 4.38Å
520T98.4Very high97.7Very high26 Ų2618.2 Ų18.216%0.1610%0.096CC..EExtended strand (participates in β ladder)trans-117.2114.9161.5-590000107.9F556 D558 T590 K591T520-F556 CarbonylContact C-O 3.57Å; T520-F556 WeakPolarHBondContact CA-O 3.33Å; T520-D558 PolarHBondContact OG1-N 2.92Å; T520-T590 WeakPolarHBondContact CB-OG1 3.33Å; T520-T590 WeakPolarHBondContact CG2-OG1 3.25Å; T520-T590 PolarHBondContact O-N 2.78Å; T520-T590 PolarHBondContact O-OG1 2.76Å; T520-K591 PolarHBondContact N-O 3.21Å; T520-K591 PolarHBondContact O-N 2.88Å
521L97.9Very high97.7Very high0 Ų016.7 Ų16.70%09%0.087CC..EExtended strand (participates in β ladder)trans-138.5108.8-169.5176.457.9000109.1V486 I519 L529 G555 F556 V579 A587 T588 L589V486-L521 HydrophobicContact CG2-CD1 3.99Å; I519-L521 HydrophobicContact CD1-CB 4.05Å; I519-L521 HydrophobicContact CD1-CD2 3.94Å; I519-L521 HydrophobicContact CG1-CB 4.46Å; L521-L529 HydrophobicContact CD2-CD1 3.62Å; L521-L529 HydrophobicContact CD2-CD2 4.15Å; L521-L529 HydrophobicContact CD2-CG 4.32Å; L521-L529 HydrophobicContact CG-CD1 3.83Å; L521-G555 CarbonylContact O-C 3.6Å; L521-G555 WeakPolarHBondContact O-CA 3.49Å; L521-F556 PolarHBondContact N-O 3.47Å; L521-F556 PolarHBondContact O-N 3.28Å; L521-V579 HydrophobicContact CD1-CG1 4.22Å; L521-V579 HydrophobicContact CD2-CG1 3.59Å; L521-A587 HydrophobicContact CD1-CB 4.17Å; L521-T588 CarbonylContact C-O 3.59Å; L521-T588 WeakPolarHBondContact CA-O 3.42Å; L521-L589 HydrophobicContact CB-CD1 4.13Å; L521-L589 HydrophobicContact CD1-CB 4.13Å; L521-L589 HydrophobicContact CD1-CD1 4.29Å
522S97Very high97.8Very high60 Ų6017 Ų1742%0.429%0.088SC..EExtended strand (participates in β ladder)trans-92.9136.3178.5-57.90000110.8A587 T588S522-A587 CarbonylContact O-C 3.55Å; S522-A587 WeakPolarHBondContact O-CA 3.32Å; S522-A587 WeakPolarHBondContact O-CB 3.35Å; S522-T588 PolarHBondContact N-O 3.45Å; S522-T588 PolarHBondContact O-N 3.02Å
523S95.4Very high97.8Very high8 Ų817 Ų176%0.0569%0.088CC..  trans-149.3144.9179.5177.70000111K525 R553S523-K525 PolarHBondContact O-N 2.94Å; S523-K525 PolarHBondContact OG-N 3.22Å; S523-K525 VanDerWaalsContact OG-N 3.16Å; S523-K525 PolarHBondContact OG-O 3.44Å; S523-R553 CarbonylContact O-C 3.33Å
524G93.9Very high97.8Very high20 Ų2018 Ų1821%0.20610%0.095CC..SBendtrans-64.2-20.5171.100000113.6R553G524-R553 WeakPolarHBondContact O-CG 3.03Å
525K95.9Very high97.8Very high51 Ų5118.2 Ų18.222%0.22210%0.096CC..  trans-147.9106.6170.9-177.3163.6172.9168.40110.9S523 G527 N528 N551S523-K525 PolarHBondContact O-N 2.94Å; S523-K525 PolarHBondContact OG-N 3.22Å; S523-K525 VanDerWaalsContact OG-N 3.16Å; S523-K525 PolarHBondContact OG-O 3.44Å; K525-G527 PolarHBondContact O-N 3.32Å; K525-N528 WeakPolarHBondContact CD-OD1 3.06Å; K525-N528 WeakPolarHBondContact CE-OD1 3.26Å; K525-N528 HydrophobicContact CG-CB 4.47Å; K525-N528 WeakPolarHBondContact CG-OD1 3.15Å; K525-N528 PolarHBondContact O-N 3.24Å; K525-N551 WeakPolarHBondContact CE-OD1 3.47Å; K525-N551 PolarHBondContact NZ-OD1 3.42Å
526R97.3Very high97.8Very high35 Ų3520.3 Ų20.313%0.13211%0.11CC..G310 helixtrans-61.6-41.8-175.1-175.3169.868.6-160.5-1.5113.4R284 V286 N528 L529 D550 A552 G555 F556R284-R526 PolarHBondContact O-NH2 2.8Å; V286-R526 VanDerWaalsContact CG2-CZ 3.44Å; R526-N528 PolarHBondContact O-N 2.81Å; R526-N528 VanDerWaalsContact O-N 3.09Å; R526-L529 HydrophobicContact CG-CD1 4.48Å; R526-L529 VanDerWaalsContact O-CB 3.3Å; R526-L529 WeakPolarHBondContact O-CB 3.46Å; R526-L529 WeakPolarHBondContact O-CG 3.41Å; R526-L529 PolarHBondContact O-N 3.07Å; R526-D550 WeakPolarHBondContact CG-OD2 3.49Å; R526-D550 IonicContact CZ-OD1 2.79Å; R526-D550 IonicContact CZ-OD2 3.13Å; R526-D550 IonicContact NE-OD1 2.83Å; R526-D550 PolarHBondContact NE-OD1 3.44Å; R526-D550 IonicContact NE-OD2 3.91Å; R526-D550 PolarHBondContact NE-OD2 3.3Å; R526-D550 IonicContact NH2-OD1 2.78Å; R526-D550 PolarHBondContact NH2-OD1 3.42Å; R526-D550 IonicContact NH2-OD2 2.65Å; R526-D550 PolarHBondContact NH2-OD2 3.4Å; R526-A552 HydrophobicContact CB-CB 4.27Å; R526-A552 WeakPolarHBondContact CB-O 3.36Å; R526-A552 PolarHBondContact N-O 2.94Å; R526-G555 VanDerWaalsContact CD-C 3.48Å; R526-G555 WeakPolarHBondContact CD-O 3.43Å; R526-G555 PolarHBondContact NH1-O 3.38Å; R526-F556 HydrophobicContact CG-CD2 4.02Å; R526-F556 HydrophobicContact CG-CE1 4.49Å; R526-F556 HydrophobicContact CG-CE2 3.38Å; R526-F556 HydrophobicContact CG-CZ 3.66Å
527G97.2Very high97.8Very high1 Ų122.1 Ų22.11%0.0112%0.124CC..G310 helixtrans-64.6-13-178.300000116.4K525 L529 R546 R547 D550K525-G527 PolarHBondContact O-N 3.32Å; G527-L529 VanDerWaalsContact C-N 3.34Å; G527-R546 WeakPolarHBondContact O-CG 3.38Å; G527-R547 WeakPolarHBondContact CA-O 3.46Å; G527-R547 PolarHBondContact O-N 3.31Å; G527-D550 VanDerWaalsContact CA-O 3.29Å; G527-D550 WeakPolarHBondContact CA-O 3.29Å; G527-D550 PolarHBondContact N-O 2.93Å
528N97.2Very high97.7Very high11 Ų1124.6 Ų24.66%0.05915%0.149CC..G310 helixtrans-88.4-1.8174.7-81.467.5000113.4K525 R526 D582 H583K525-N528 WeakPolarHBondContact CD-OD1 3.06Å; K525-N528 WeakPolarHBondContact CE-OD1 3.26Å; K525-N528 HydrophobicContact CG-CB 4.47Å; K525-N528 WeakPolarHBondContact CG-OD1 3.15Å; K525-N528 PolarHBondContact O-N 3.24Å; R526-N528 PolarHBondContact O-N 2.81Å; R526-N528 VanDerWaalsContact O-N 3.09Å; N528-D582 HydrophobicContact CB-CB 4.37Å; N528-D582 PolarHBondContact ND2-O 3.09Å; N528-D582 PolarHBondContact O-N 2.59Å; N528-H583 HydrophobicContact CB-CB 3.88Å
529L98.2Very high97.7Very high0 Ų021.5 Ų21.50%014%0.139CC..EExtended strand (participates in β ladder)trans-83.8138.2174.8-60.6170.5000109.6L521 R526 G527 L544 F556 Q580 N581 A587L521-L529 HydrophobicContact CD2-CD1 3.62Å; L521-L529 HydrophobicContact CD2-CD2 4.15Å; L521-L529 HydrophobicContact CD2-CG 4.32Å; L521-L529 HydrophobicContact CG-CD1 3.83Å; R526-L529 HydrophobicContact CG-CD1 4.48Å; R526-L529 VanDerWaalsContact O-CB 3.3Å; R526-L529 WeakPolarHBondContact O-CB 3.46Å; R526-L529 WeakPolarHBondContact O-CG 3.41Å; R526-L529 PolarHBondContact O-N 3.07Å; G527-L529 VanDerWaalsContact C-N 3.34Å; L529-L544 HydrophobicContact CB-CD2 4.01Å; L529-F556 HydrophobicContact CD1-CD2 4.28Å; L529-F556 HydrophobicContact CD1-CE2 4.23Å; L529-Q580 WeakPolarHBondContact CA-O 3.43Å; L529-N581 HydrophobicContact CD2-CB 4.32Å; L529-A587 HydrophobicContact CD2-CB 3.83Å
530I98.4Very high97.7Very high14 Ų1426.5 Ų26.57%0.07216%0.158CC..EExtended strand (participates in β ladder)trans-129.6131.8171.6-51.1171.7000106.8Y532 L544 R546 Q580I530-Y532 HydrophobicContact CB-CE2 4.35Å; I530-Y532 HydrophobicContact CG2-CD2 4.22Å; I530-Y532 HydrophobicContact CG2-CE1 4.26Å; I530-Y532 HydrophobicContact CG2-CE2 3.42Å; I530-Y532 VanDerWaalsContact CG2-CE2 3.42Å; I530-Y532 VanDerWaalsContact CG2-CZ 3.44Å; I530-Y532 WeakPolarHBondContact CG2-OH 3.15Å; I530-L544 CarbonylContact C-O 3.59Å; I530-L544 VanDerWaalsContact CA-O 3.29Å; I530-L544 WeakPolarHBondContact CA-O 3.05Å; I530-L544 VanDerWaalsContact CG2-O 3.24Å; I530-L544 WeakPolarHBondContact CG2-O 3.38Å; I530-R546 HydrophobicContact CD1-CB 4.09Å; I530-R546 HydrophobicContact CG1-CB 4.06Å; I530-Q580 HydrophobicContact CB-CB 4.15Å; I530-Q580 HydrophobicContact CD1-CG 4.47Å; I530-Q580 PolarHBondContact N-O 3.2Å; I530-Q580 PolarHBondContact O-N 2.98Å
531V98.7Very high97.7Very high0 Ų025.4 Ų25.40%015%0.151CC..EExtended strand (participates in β ladder)trans-123.2128.1-176.1-175.20000109.5I519 L543 L544 L577 E578 V579I519-V531 HydrophobicContact CD1-CG2 4.27Å; V531-L543 HydrophobicContact CB-CB 4.21Å; V531-L543 HydrophobicContact CG1-CB 4.11Å; V531-L543 HydrophobicContact CG1-CD1 4.12Å; V531-L543 PolarHBondContact O-N 3.27Å; V531-L544 HydrophobicContact CB-CB 3.91Å; V531-L544 HydrophobicContact CG2-CB 4.02Å; V531-L544 HydrophobicContact CG2-CD2 4.12Å; V531-L544 PolarHBondContact N-O 3.48Å; V531-L544 PolarHBondContact O-N 3.15Å; V531-L544 VanDerWaalsContact O-N 3.14Å; V531-L577 HydrophobicContact CG1-CD1 3.71Å; V531-E578 WeakPolarHBondContact CA-O 3.36Å; V531-V579 HydrophobicContact CG2-CG1 4.47Å
532Y98.8Very high97.8Very high38 Ų3827.1 Ų27.115%0.14916%0.161CC..EExtended strand (participates in β ladder)trans-120.6146.3172.6-53.2-86.8000110.7I530 R540 S541 T542 E578I530-Y532 HydrophobicContact CB-CE2 4.35Å; I530-Y532 HydrophobicContact CG2-CD2 4.22Å; I530-Y532 HydrophobicContact CG2-CE1 4.26Å; I530-Y532 HydrophobicContact CG2-CE2 3.42Å; I530-Y532 VanDerWaalsContact CG2-CE2 3.42Å; I530-Y532 VanDerWaalsContact CG2-CZ 3.44Å; I530-Y532 WeakPolarHBondContact CG2-OH 3.15Å; Y532-R540 VanDerWaalsContact CD1-CZ 3.43Å; Y532-R540 VanDerWaalsContact CE2-NH2 3.34Å; Y532-R540 VanDerWaalsContact CG-CZ 3.49Å; Y532-S541 CarbonylContact C-O 3.48Å; Y532-S541 VanDerWaalsContact CA-O 3.26Å; Y532-S541 WeakPolarHBondContact CA-O 3.23Å; Y532-T542 HydrophobicContact CD1-CG2 4.24Å; Y532-T542 HydrophobicContact CE1-CG2 3.88Å; Y532-T542 WeakPolarHBondContact CE1-OG1 3.41Å; Y532-E578 HydrophobicContact CD2-CB 4.28Å; Y532-E578 PolarHBondContact N-O 2.81Å; Y532-E578 PolarHBondContact O-N 2.84Å
533L98.8Very high97.9Very high2 Ų224.2 Ų24.21%0.0114%0.141CC..EExtended strand (participates in β ladder)trans-127.7126.2170.5-176.870.6000109.2V515 A517 S541 L543 T563 W575 V576 L577 W592 L594V515-L533 HydrophobicContact CG1-CD2 3.64Å; A517-L533 HydrophobicContact CB-CD2 4.47Å; L533-S541 PolarHBondContact N-O 2.82Å; L533-S541 PolarHBondContact O-N 2.98Å; L533-L543 HydrophobicContact CB-CD1 3.58Å; L533-L543 HydrophobicContact CB-CD2 4.37Å; L533-L543 HydrophobicContact CB-CG 3.91Å; L533-L543 HydrophobicContact CD2-CD1 4.3Å; L533-T563 HydrophobicContact CD2-CG2 4.4Å; L533-W575 HydrophobicContact CD1-CE3 3.93Å; L533-W575 HydrophobicContact CD2-CE3 3.9Å; L533-W575 HydrophobicContact CD2-CZ3 3.84Å; L533-W575 HydrophobicContact CG-CE3 3.81Å; L533-W575 HydrophobicContact CG-CZ3 4.05Å; L533-V576 WeakPolarHBondContact CA-O 3.36Å; L533-L577 HydrophobicContact CD1-CD1 4.38Å; L533-W592 HydrophobicContact CD1-CZ2 4.29Å; L533-L594 HydrophobicContact CD1-CD1 4.49Å; L533-L594 HydrophobicContact CD2-CD1 4.21Å
534T98.8Very high98Very high24 Ų2424 Ų2415%0.14714%0.139CC..EExtended strand (participates in β ladder)trans-110.7127.2176.1-51.70000109.9T539 R540 W575 V576T534-T539 WeakPolarHBondContact CA-O 3.21Å; T534-R540 HydrophobicContact CG2-CB 4.38Å; T534-W575 WeakPolarHBondContact O-CA 3.36Å; T534-V576 PolarHBondContact N-O 3.25Å; T534-V576 PolarHBondContact O-N 3.11Å
535S98.7Very high98.2Very high5 Ų524.8 Ų24.84%0.03514%0.141CC..  trans-72.1164.4175.776.60000112.1S537 G538 T539 E569S535-S537 PolarHBondContact O-N 3.47Å; S535-S537 PolarHBondContact OG-N 2.8Å; S535-G538 PolarHBondContact O-N 3.36Å; S535-T539 PolarHBondContact N-O 3.22Å; S535-T539 WeakPolarHBondContact OG-CB 3.39Å; S535-T539 PolarHBondContact OG-N 3.45Å; S535-T539 VanDerWaalsContact OG-N 3.13Å; S535-E569 WeakPolarHBondContact CB-OE2 3.38Å; S535-E569 PolarHBondContact OG-OE2 2.85Å
536P98.7Very high98.2Very high44 Ų4427.2 Ų27.229%0.28615%0.149SC..THydrogen-bonded Turntrans-56-29.8173.2-27.936.6000114.1G538 W575P536-G538 PolarHBondContact O-N 3.44Å; P536-W575 VanDerWaalsContact CD-CE2 3.42Å; P536-W575 HydrophobicContact CG-CG 4.47Å
537S98.2Very high98.2Very high54 Ų5425.6 Ų25.638%0.37814%0.143SC..THydrogen-bonded Turntrans-80.3-1.1176.9-48.40000113.6S535 E569S535-S537 PolarHBondContact O-N 3.47Å; S535-S537 PolarHBondContact OG-N 2.8Å; S537-E569 VanDerWaalsContact CB-OE2 3.31Å; S537-E569 WeakPolarHBondContact CB-OE2 3.22Å; S537-E569 PolarHBondContact OG-OE2 2.95Å
538G98.3Very high98.1Very high51 Ų5129.2 Ų29.253%0.52616%0.162SC..  trans91.92.2178.900000115.2S535 P536 R540S535-G538 PolarHBondContact O-N 3.36Å; P536-G538 PolarHBondContact O-N 3.44Å; G538-R540 PolarHBondContact O-N 3.23Å
539T98.6Very high98.1Very high7 Ų731.9 Ų31.94%0.04317%0.174CC..  trans-71.6112.4178.6-61.30000110.3L435 N437 G438 T534 S535 H565 C566 E569L435-T539 HydrophobicContact CD1-CG2 3.87Å; N437-T539 WeakPolarHBondContact CA-OG1 3.15Å; N437-T539 HydrophobicContact CB-CG2 4.01Å; G438-T539 PolarHBondContact N-OG1 2.86Å; T534-T539 WeakPolarHBondContact CA-O 3.21Å; S535-T539 PolarHBondContact N-O 3.22Å; S535-T539 WeakPolarHBondContact OG-CB 3.39Å; S535-T539 PolarHBondContact OG-N 3.45Å; S535-T539 VanDerWaalsContact OG-N 3.13Å; T539-H565 HydrophobicContact CG2-CB 4.08Å; T539-C566 HydrophobicContact CG2-CB 4.49Å; T539-E569 WeakPolarHBondContact CB-OE1 3.43Å; T539-E569 PolarHBondContact OG1-OE1 3.39Å
540R98.4Very high98Very high106 Ų10632 Ų3240%0.417%0.174SC..EExtended strand (participates in β ladder)trans-98.2118-177.6-172.6172.4-172.1-106.14.7111.1Y532 T534 G538 E578Y532-R540 VanDerWaalsContact CD1-CZ 3.43Å; Y532-R540 VanDerWaalsContact CE2-NH2 3.34Å; Y532-R540 VanDerWaalsContact CG-CZ 3.49Å; T534-R540 HydrophobicContact CG2-CB 4.38Å; G538-R540 PolarHBondContact O-N 3.23Å; R540-E578 IonicContact CZ-OE2 3.37Å; R540-E578 IonicContact NE-OE2 2.86Å; R540-E578 PolarHBondContact NE-OE2 2.98Å; R540-E578 VanDerWaalsContact NE-OE2 3.1Å; R540-E578 IonicContact NH2-OE2 3.32Å; R540-E578 PolarHBondContact NH2-OE2 3Å
541S98.6Very high97.9Very high3 Ų335.5 Ų35.52%0.02119%0.193CC..EExtended strand (participates in β ladder)trans-103127.8175.8-58.20000110.8Y532 L533 L543 T563Y532-S541 CarbonylContact C-O 3.48Å; Y532-S541 VanDerWaalsContact CA-O 3.26Å; Y532-S541 WeakPolarHBondContact CA-O 3.23Å; L533-S541 PolarHBondContact N-O 2.82Å; L533-S541 PolarHBondContact O-N 2.98Å; S541-L543 PolarHBondContact O-N 3.07Å; S541-T563 WeakPolarHBondContact CB-OG1 3.37Å; S541-T563 PolarHBondContact OG-OG1 2.71Å
542T98.6Very high97.7Very high35 Ų3537 Ų3722%0.21521%0.206CC..EExtended strand (participates in β ladder)trans-74.5102.3161.3-51.10000108.6S357 H445 Y532 P545S357-T542 PolarHBondContact OG-O 2.95Å; H445-T542 PolarHBondContact NE2-N 2.71Å; Y532-T542 HydrophobicContact CD1-CG2 4.24Å; Y532-T542 HydrophobicContact CE1-CG2 3.88Å; Y532-T542 WeakPolarHBondContact CE1-OG1 3.41Å; T542-P545 HydrophobicContact CG2-CB 4.19Å
543L98.6Very high97.5Very high0 Ų045.4 Ų45.40%024%0.237CC..EExtended strand (participates in β ladder)trans-77.7-40.9178.6-67.2-171.4000111.5N327 S357 A517 V531 L533 S541 F561 T563N327-L543 WeakPolarHBondContact CB-O 3.4Å; N327-L543 PolarHBondContact ND2-O 3.2Å; S357-L543 WeakPolarHBondContact OG-CD2 3.5Å; A517-L543 HydrophobicContact CB-CD1 3.52Å; V531-L543 HydrophobicContact CB-CB 4.21Å; V531-L543 HydrophobicContact CG1-CB 4.11Å; V531-L543 HydrophobicContact CG1-CD1 4.12Å; V531-L543 PolarHBondContact O-N 3.27Å; L533-L543 HydrophobicContact CB-CD1 3.58Å; L533-L543 HydrophobicContact CB-CD2 4.37Å; L533-L543 HydrophobicContact CB-CG 3.91Å; L533-L543 HydrophobicContact CD2-CD1 4.3Å; S541-L543 PolarHBondContact O-N 3.07Å; L543-F561 HydrophobicContact CB-CB 3.89Å; L543-F561 HydrophobicContact CB-CD1 4.5Å; L543-F561 HydrophobicContact CB-CG 4.23Å; L543-F561 HydrophobicContact CD1-CB 3.95Å; L543-F561 HydrophobicContact CD2-CB 4.4Å; L543-F561 HydrophobicContact CG-CB 4.31Å; L543-T563 HydrophobicContact CD2-CG2 4.23Å
544L98.4Very high97Very high2 Ų252.3 Ų52.31%0.0127%0.273CS..EExtended strand (participates in β ladder)trans-134.8113.1176.417667.8000108.3L529 I530 V531 R547 F556 F561L529-L544 HydrophobicContact CB-CD2 4.01Å; I530-L544 CarbonylContact C-O 3.59Å; I530-L544 VanDerWaalsContact CA-O 3.29Å; I530-L544 WeakPolarHBondContact CA-O 3.05Å; I530-L544 VanDerWaalsContact CG2-O 3.24Å; I530-L544 WeakPolarHBondContact CG2-O 3.38Å; V531-L544 HydrophobicContact CB-CB 3.91Å; V531-L544 HydrophobicContact CG2-CB 4.02Å; V531-L544 HydrophobicContact CG2-CD2 4.12Å; V531-L544 PolarHBondContact N-O 3.48Å; V531-L544 PolarHBondContact O-N 3.15Å; V531-L544 VanDerWaalsContact O-N 3.14Å; L544-R547 HydrophobicContact CD1-CG 4.37Å; L544-F556 HydrophobicContact CD1-CZ 3.98Å; L544-F556 HydrophobicContact CD2-CD2 4.42Å; L544-F556 HydrophobicContact CD2-CE2 3.38Å; L544-F556 HydrophobicContact CD2-CZ 3.62Å; L544-F556 HydrophobicContact CG-CZ 4.46Å; L544-F561 HydrophobicContact CB-CD1 4.39Å; L544-F561 HydrophobicContact CB-CE1 3.83Å; L544-F561 HydrophobicContact CB-CZ 4.09Å; L544-F561 HydrophobicContact CD1-CE1 4.03Å; L544-F561 HydrophobicContact CD1-CZ 4.36Å; L544-F561 HydrophobicContact CD2-CE1 4.49Å; L544-F561 HydrophobicContact CD2-CZ 4.07Å; L544-F561 HydrophobicContact CG-CE1 4.33Å; L544-F561 HydrophobicContact CG-CZ 4.4Å
545P97.4Very high96.8Very high37 Ų3751.4 Ų51.424%0.2427%0.269CS..  trans-77.2170.8167.134.3-35000110.6S325 T542 R547S325-P545 WeakPolarHBondContact OG-CD 3.22Å; T542-P545 HydrophobicContact CG2-CB 4.19Å; P545-R547 PolarHBondContact O-N 3.2Å
546R96.8Very high96.7Very high103 Ų10351.4 Ų51.439%0.38927%0.268SS..  trans-65.1129173.1-175.4178.1178128.1-3.1110.2G527 I530 N548 D582G527-R546 WeakPolarHBondContact O-CG 3.38Å; I530-R546 HydrophobicContact CD1-CB 4.09Å; I530-R546 HydrophobicContact CG1-CB 4.06Å; R546-N548 PolarHBondContact NE-OD1 2.91Å; R546-D582 VanDerWaalsContact NH1-CB 3.31Å; R546-D582 IonicContact NH1-OD2 3.66Å; R546-D582 PolarHBondContact NH1-OD2 2.55Å
547R97.2Very high96.6Very high1 Ų160.1 Ų60.10%0.00430%0.295CS..  trans-112.493179.4-62.2-179.770-158.2-0.1109.8G283 R284 T285 S323 D324 C328 G527 L544 P545 Q549 D550G283-R547 VanDerWaalsContact C-NH2 3.28Å; R284-R547 VanDerWaalsContact C-NH2 3.35Å; R284-R547 VanDerWaalsContact N-NH2 3.16Å; T285-R547 PolarHBondContact O-NH1 2.91Å; T285-R547 PolarHBondContact O-NH2 3.4Å; S323-R547 WeakPolarHBondContact O-CG 3.48Å; D324-R547 IonicContact OD1-CZ 3.27Å; D324-R547 IonicContact OD1-NE 3.83Å; D324-R547 PolarHBondContact OD1-NE 3.35Å; D324-R547 VanDerWaalsContact OD1-NE 3.12Å; D324-R547 IonicContact OD1-NH2 3.04Å; D324-R547 PolarHBondContact OD1-NH2 3.19Å; D324-R547 IonicContact OD2-NH2 2.67Å; C328-R547 VanDerWaalsContact CB-NH1 3.3Å; C328-R547 PolarHBondContact SG-NH1 3.49Å; G527-R547 WeakPolarHBondContact CA-O 3.46Å; G527-R547 PolarHBondContact O-N 3.31Å; L544-R547 HydrophobicContact CD1-CG 4.37Å; P545-R547 PolarHBondContact O-N 3.2Å; R547-Q549 PolarHBondContact O-N 3.29Å; R547-D550 HydrophobicContact CB-CB 3.9Å; R547-D550 IonicContact NH1-OD2 3Å; R547-D550 PolarHBondContact O-N 3.5Å; R547-D550 VanDerWaalsContact O-N 3.09Å
548N95.9Very high96.5Very high77 Ų7760 Ų6041%0.41229%0.29SS..THydrogen-bonded Turntrans-62.6-27.8-167.9-69.6-46.5000114.2S323 R546S323-N548 PolarHBondContact OG-ND2 3.48Å; R546-N548 PolarHBondContact NE-OD1 2.91Å
549Q95.5Very high96.5Very high67 Ų6759.5 Ų59.531%0.31327%0.273SS..THydrogen-bonded Turntrans-81.8-19.4179.9-60.7-56.1-32.500112.9R284 D322 R547 N551R284-Q549 WeakPolarHBondContact CD-O 3.28Å; R284-Q549 HydrophobicContact CG-CB 3.72Å; R284-Q549 WeakPolarHBondContact CG-O 3.26Å; R284-Q549 PolarHBondContact NE-O 3.06Å; R284-Q549 VanDerWaalsContact NE-O 3.1Å; R284-Q549 VanDerWaalsContact NH2-OE1 3.16Å; D322-Q549 HydrophobicContact CB-CG 4.44Å; D322-Q549 WeakPolarHBondContact O-CG 3.11Å; R547-Q549 PolarHBondContact O-N 3.29Å; Q549-N551 PolarHBondContact O-N 2.71Å; Q549-N551 PolarHBondContact O-ND2 3.1Å
550D97Very high96.5Very high2 Ų259.9 Ų59.91%0.01128%0.276CS..  trans-80.2101.7-175.3-174.4-1.9000112.2G283 R526 G527 R547 A552G283-D550 WeakPolarHBondContact O-CB 3.48Å; G283-D550 PolarHBondContact O-N 2.9Å; R526-D550 WeakPolarHBondContact CG-OD2 3.49Å; R526-D550 IonicContact CZ-OD1 2.79Å; R526-D550 IonicContact CZ-OD2 3.13Å; R526-D550 IonicContact NE-OD1 2.83Å; R526-D550 PolarHBondContact NE-OD1 3.44Å; R526-D550 IonicContact NE-OD2 3.91Å; R526-D550 PolarHBondContact NE-OD2 3.3Å; R526-D550 IonicContact NH2-OD1 2.78Å; R526-D550 PolarHBondContact NH2-OD1 3.42Å; R526-D550 IonicContact NH2-OD2 2.65Å; R526-D550 PolarHBondContact NH2-OD2 3.4Å; G527-D550 VanDerWaalsContact CA-O 3.29Å; G527-D550 WeakPolarHBondContact CA-O 3.29Å; G527-D550 PolarHBondContact N-O 2.93Å; R547-D550 HydrophobicContact CB-CB 3.9Å; R547-D550 IonicContact NH1-OD2 3Å; R547-D550 PolarHBondContact O-N 3.5Å; R547-D550 VanDerWaalsContact O-N 3.09Å; D550-A552 VanDerWaalsContact OD1-CB 3.3Å; D550-A552 WeakPolarHBondContact OD1-CB 3.47Å; D550-A552 PolarHBondContact OD1-N 3.08Å
551N96.3Very high96.5Very high88 Ų8854.8 Ų54.847%0.47126%0.257SS..  trans-104.314.5178.6-64.8-75000113.1K525 Q549K525-N551 WeakPolarHBondContact CE-OD1 3.47Å; K525-N551 PolarHBondContact NZ-OD1 3.42Å; Q549-N551 PolarHBondContact O-N 2.71Å; Q549-N551 PolarHBondContact O-ND2 3.1Å
552A95.2Very high96.5Very high32 Ų3254.8 Ų54.826%0.26426%0.257SS..  trans-64.6140.2-177.700000111.9R526 D550R526-A552 HydrophobicContact CB-CB 4.27Å; R526-A552 WeakPolarHBondContact CB-O 3.36Å; R526-A552 PolarHBondContact N-O 2.94Å; D550-A552 VanDerWaalsContact OD1-CB 3.3Å; D550-A552 WeakPolarHBondContact OD1-CB 3.47Å; D550-A552 PolarHBondContact OD1-N 3.08Å
553R93.9Very high96.5Very high214 Ų21453.1 Ų53.181%0.80825%0.247SC*.SBendtrans-97.514.5-176.4-54.6-166.7175.6-177.1-2114.9S523 G524S523-R553 CarbonylContact O-C 3.33Å; G524-R553 WeakPolarHBondContact O-CG 3.03Å
554L87.9Confident96.5Very high147 Ų14753.2 Ų53.277%0.7725%0.248SC*.SBendtrans-111.1-18.3-174.9-66.6175.1000113.4
555G94.3Very high96.5Very high5 Ų553.1 Ų53.15%0.05225%0.247CC..  trans64.9-141.1-173.100000112.7L521 R526L521-G555 CarbonylContact O-C 3.6Å; L521-G555 WeakPolarHBondContact O-CA 3.49Å; R526-G555 VanDerWaalsContact CD-C 3.48Å; R526-G555 WeakPolarHBondContact CD-O 3.43Å; R526-G555 PolarHBondContact NH1-O 3.38Å
556F97.5Very high96.5Very high5 Ų551.4 Ų51.42%0.02224%0.236CC..EExtended strand (participates in β ladder)trans-115.2136.8-177.9-62.9-86.6000110.8V286 T520 L521 R526 L529 L544 W559 F561V286-F556 HydrophobicContact CG1-CD1 4.17Å; V286-F556 HydrophobicContact CG1-CE1 3.99Å; V286-F556 HydrophobicContact CG2-CE1 3.73Å; V286-F556 HydrophobicContact CG2-CZ 4.39Å; T520-F556 CarbonylContact C-O 3.57Å; T520-F556 WeakPolarHBondContact CA-O 3.33Å; L521-F556 PolarHBondContact N-O 3.47Å; L521-F556 PolarHBondContact O-N 3.28Å; R526-F556 HydrophobicContact CG-CD2 4.02Å; R526-F556 HydrophobicContact CG-CE1 4.49Å; R526-F556 HydrophobicContact CG-CE2 3.38Å; R526-F556 HydrophobicContact CG-CZ 3.66Å; L529-F556 HydrophobicContact CD1-CD2 4.28Å; L529-F556 HydrophobicContact CD1-CE2 4.23Å; L544-F556 HydrophobicContact CD1-CZ 3.98Å; L544-F556 HydrophobicContact CD2-CD2 4.42Å; L544-F556 HydrophobicContact CD2-CE2 3.38Å; L544-F556 HydrophobicContact CD2-CZ 3.62Å; L544-F556 HydrophobicContact CG-CZ 4.46Å; F556-W559 HydrophobicContact CB-CB 3.95Å; F556-W559 HydrophobicContact CD1-CB 4.01Å; F556-W559 HydrophobicContact CD1-CD2 4.49Å; F556-W559 AromaticContact CD1-CG 3.9Å; F556-W559 HydrophobicContact CD1-CG 3.9Å; F556-W559 HydrophobicContact CG-CB 4.39Å; F556-F561 HydrophobicContact CD1-CE2 4.24Å; F556-F561 AromaticContact CD1-CZ 3.7Å; F556-F561 HydrophobicContact CD1-CZ 3.7Å; F556-F561 HydrophobicContact CD2-CE2 4.4Å; F556-F561 HydrophobicContact CD2-CZ 4.09Å; F556-F561 HydrophobicContact CE1-CE1 4.19Å; F556-F561 AromaticContact CE1-CZ 3.55Å; F556-F561 HydrophobicContact CE1-CZ 3.55Å; F556-F561 AromaticContact CE2-CZ 3.96Å; F556-F561 HydrophobicContact CE2-CZ 3.96Å; F556-F561 HydrophobicContact CG-CE2 4.19Å; F556-F561 AromaticContact CG-CZ 3.98Å; F556-F561 HydrophobicContact CG-CZ 3.98Å; F556-F561 HydrophobicContact CZ-CE1 4.39Å; F556-F561 AromaticContact CZ-CZ 3.7Å; F556-F561 HydrophobicContact CZ-CZ 3.7Å
557R96.4Very high96.6Very high226 Ų22646.7 Ų46.785%0.85322%0.218SC*.EExtended strand (participates in β ladder)trans-117.7112.9176.1-176.8179.8179.8179.5-0.6109.5W559R557-W559 PolarHBondContact O-N 2.86Å
558D96.8Very high96.7Very high51 Ų5147.7 Ų47.727%0.27323%0.229SC..EExtended strand (participates in β ladder)trans49.732.4178-156.634.8000114.3R518 I519 T520 K591R518-D558 WeakPolarHBondContact CD-OD1 3.39Å; R518-D558 WeakPolarHBondContact CG-OD1 3.29Å; R518-D558 IonicContact CZ-OD1 2.65Å; R518-D558 IonicContact CZ-OD2 3.26Å; R518-D558 VanDerWaalsContact CZ-OD2 3.27Å; R518-D558 PolarHBondContact NE-O 3.1Å; R518-D558 IonicContact NE-OD1 3.79Å; R518-D558 PolarHBondContact NE-OD1 3.03Å; R518-D558 IonicContact NE-OD2 3.24Å; R518-D558 PolarHBondContact NE-OD2 3.06Å; R518-D558 IonicContact NH2-OD1 2.96Å; R518-D558 IonicContact NH2-OD2 2.73Å; R518-D558 PolarHBondContact NH2-OD2 3Å; I519-D558 CarbonylContact O-C 2.89Å; I519-D558 VanDerWaalsContact O-CA 3.29Å; I519-D558 WeakPolarHBondContact O-CA 3.48Å; I519-D558 PolarHBondContact O-N 2.84Å; T520-D558 PolarHBondContact OG1-N 2.92Å; D558-K591 WeakPolarHBondContact OD1-CE 3.39Å; D558-K591 IonicContact OD1-NZ 2.69Å; D558-K591 PolarHBondContact OD1-NZ 3.23Å; D558-K591 IonicContact OD2-NZ 3.88Å
559W98Very high96.8Very high41 Ų4144.1 Ų44.116%0.15521%0.21CC..EExtended strand (participates in β ladder)trans-81.5131.8-175.1-171.3-97.7000110.3V286 D287 N327 C328 N333 R518 I519 F556 R557 F561V286-W559 HydrophobicContact CG1-CD2 3.85Å; V286-W559 HydrophobicContact CG1-CE3 3.71Å; V286-W559 HydrophobicContact CG1-CH2 3.71Å; V286-W559 HydrophobicContact CG1-CZ2 3.84Å; V286-W559 HydrophobicContact CG1-CZ3 3.63Å; D287-W559 WeakPolarHBondContact O-CH2 3.47Å; N327-W559 PolarHBondContact O-NE1 2.9Å; C328-W559 WeakPolarHBondContact O-CZ2 3.35Å; N333-W559 VanDerWaalsContact ND2-CZ2 3.35Å; N333-W559 WeakPolarHBondContact ND2-CZ2 3.44Å; N333-W559 PolarHBondContact ND2-NE1 2.67Å; R518-W559 CarbonylContact C-O 3.54Å; R518-W559 VanDerWaalsContact CA-O 3.29Å; R518-W559 WeakPolarHBondContact CA-O 3.43Å; I519-W559 PolarHBondContact N-O 3.49Å; I519-W559 PolarHBondContact O-N 2.69Å; F556-W559 HydrophobicContact CB-CB 3.95Å; F556-W559 HydrophobicContact CD1-CB 4.01Å; F556-W559 HydrophobicContact CD1-CD2 4.49Å; F556-W559 AromaticContact CD1-CG 3.9Å; F556-W559 HydrophobicContact CD1-CG 3.9Å; F556-W559 HydrophobicContact CG-CB 4.39Å; R557-W559 PolarHBondContact O-N 2.86Å; W559-F561 AromaticContact CD1-CD1 3.77Å; W559-F561 AromaticContact CD1-CD2 3.8Å; W559-F561 AromaticContact CD1-CE1 3.59Å; W559-F561 AromaticContact CD1-CE2 3.61Å; W559-F561 AromaticContact CD1-CG 3.88Å; W559-F561 AromaticContact CD1-CZ 3.52Å; W559-F561 HydrophobicContact CG-CE2 4.44Å; W559-F561 HydrophobicContact CG-CZ 4.46Å; W559-F561 AromaticContact NE1-CD1 3.89Å; W559-F561 AromaticContact NE1-CE1 3.74Å
560A97.8Very high96.9Very high15 Ų1543.3 Ų43.312%0.12421%0.209CC..EExtended strand (participates in β ladder)trans-97.989.9-177.800000110.7N333 Q516 R518 M562N333-A560 PolarHBondContact ND2-O 2.68Å; Q516-A560 HydrophobicContact CB-CB 4.36Å; Q516-A560 HydrophobicContact CG-CB 4.44Å; R518-A560 HydrophobicContact CB-CB 4.42Å; R518-A560 HydrophobicContact CG-CB 4.34Å; A560-M562 PolarHBondContact O-N 2.94Å
561F98.6Very high97Very high0 Ų043.2 Ų43.20%021%0.208CC..EExtended strand (participates in β ladder)trans-69.6127.2170.2-67.3-76.7000109.9N327 Q516 A517 I519 L543 L544 F556 W559N327-F561 HydrophobicContact CB-CD1 4.05Å; N327-F561 WeakPolarHBondContact OD1-CA 3.2Å; Q516-F561 CarbonylContact C-O 3.5Å; Q516-F561 WeakPolarHBondContact CA-O 3.45Å; A517-F561 PolarHBondContact N-O 3.29Å; A517-F561 PolarHBondContact O-N 2.85Å; I519-F561 HydrophobicContact CD1-CD2 4Å; I519-F561 HydrophobicContact CD1-CE2 3.64Å; I519-F561 HydrophobicContact CG1-CD2 4Å; I519-F561 HydrophobicContact CG1-CE2 3.81Å; L543-F561 HydrophobicContact CB-CB 3.89Å; L543-F561 HydrophobicContact CB-CD1 4.5Å; L543-F561 HydrophobicContact CB-CG 4.23Å; L543-F561 HydrophobicContact CD1-CB 3.95Å; L543-F561 HydrophobicContact CD2-CB 4.4Å; L543-F561 HydrophobicContact CG-CB 4.31Å; L544-F561 HydrophobicContact CB-CD1 4.39Å; L544-F561 HydrophobicContact CB-CE1 3.83Å; L544-F561 HydrophobicContact CB-CZ 4.09Å; L544-F561 HydrophobicContact CD1-CE1 4.03Å; L544-F561 HydrophobicContact CD1-CZ 4.36Å; L544-F561 HydrophobicContact CD2-CE1 4.49Å; L544-F561 HydrophobicContact CD2-CZ 4.07Å; L544-F561 HydrophobicContact CG-CE1 4.33Å; L544-F561 HydrophobicContact CG-CZ 4.4Å; F556-F561 HydrophobicContact CD1-CE2 4.24Å; F556-F561 AromaticContact CD1-CZ 3.7Å; F556-F561 HydrophobicContact CD1-CZ 3.7Å; F556-F561 HydrophobicContact CD2-CE2 4.4Å; F556-F561 HydrophobicContact CD2-CZ 4.09Å; F556-F561 HydrophobicContact CE1-CE1 4.19Å; F556-F561 AromaticContact CE1-CZ 3.55Å; F556-F561 HydrophobicContact CE1-CZ 3.55Å; F556-F561 AromaticContact CE2-CZ 3.96Å; F556-F561 HydrophobicContact CE2-CZ 3.96Å; F556-F561 HydrophobicContact CG-CE2 4.19Å; F556-F561 AromaticContact CG-CZ 3.98Å; F556-F561 HydrophobicContact CG-CZ 3.98Å; F556-F561 HydrophobicContact CZ-CE1 4.39Å; F556-F561 AromaticContact CZ-CZ 3.7Å; F556-F561 HydrophobicContact CZ-CZ 3.7Å; W559-F561 AromaticContact CD1-CD1 3.77Å; W559-F561 AromaticContact CD1-CD2 3.8Å; W559-F561 AromaticContact CD1-CE1 3.59Å; W559-F561 AromaticContact CD1-CE2 3.61Å; W559-F561 AromaticContact CD1-CG 3.88Å; W559-F561 AromaticContact CD1-CZ 3.52Å; W559-F561 HydrophobicContact CG-CE2 4.44Å; W559-F561 HydrophobicContact CG-CZ 4.46Å; W559-F561 AromaticContact NE1-CD1 3.89Å; W559-F561 AromaticContact NE1-CE1 3.74Å
562M98.5Very high97.1Very high2 Ų241.8 Ų41.81%0.0121%0.205CC..EExtended strand (participates in β ladder)trans-105148-177.4-169.2177.572.500112.1N327 N333 I335 S357 H514 V515 Q516 A560 T564N327-M562 PolarHBondContact ND2-O 2.83Å; N327-M562 PolarHBondContact OD1-N 3.06Å; N333-M562 HydrophobicContact CB-CB 4.15Å; N333-M562 WeakPolarHBondContact O-CB 3.18Å; N333-M562 VanDerWaalsContact O-SD 3.36Å; I335-M562 HydrophobicContact CB-SD 4.38Å; I335-M562 HydrophobicContact CG2-SD 3.68Å; S357-M562 PolarHBondContact OG-O 2.94Å; H514-M562 HydrophobicContact CB-SD 4.23Å; V515-M562 CarbonylContact O-C 3.55Å; V515-M562 WeakPolarHBondContact O-CA 3.16Å; Q516-M562 HydrophobicContact CG-CB 4.03Å; Q516-M562 HydrophobicContact CG-CG 4.02Å; A560-M562 PolarHBondContact O-N 2.94Å; M562-T564 HydrophobicContact CE-CG2 4.17Å
563T98.8Very high97.2Very high1 Ų141.6 Ų41.61%0.00621%0.207CC..EExtended strand (participates in β ladder)trans-130.9138.2162.9-176.80000111.5S357 V515 L533 S541 L543 H565S357-T563 CarbonylContact O-C 3.5Å; S357-T563 VanDerWaalsContact O-CA 3.27Å; S357-T563 WeakPolarHBondContact O-CA 3.45Å; V515-T563 HydrophobicContact CB-CG2 3.86Å; V515-T563 HydrophobicContact CG1-CG2 4.29Å; V515-T563 PolarHBondContact N-O 2.88Å; V515-T563 PolarHBondContact O-N 3.07Å; L533-T563 HydrophobicContact CD2-CG2 4.4Å; S541-T563 WeakPolarHBondContact CB-OG1 3.37Å; S541-T563 PolarHBondContact OG-OG1 2.71Å; L543-T563 HydrophobicContact CD2-CG2 4.23Å; T563-H565 WeakPolarHBondContact OG1-CB 3.26Å; T563-H565 PolarHBondContact OG1-N 3.26Å; T563-H565 VanDerWaalsContact OG1-N 3.1Å
564T98.4Very high97.4Very high2 Ų234.1 Ų34.11%0.01219%0.185CC..  trans-101-7.1168.157.30000111.7S357 T359 L360 Y449 M562 C566 W567S357-T564 PolarHBondContact O-N 3.26Å; S357-T564 PolarHBondContact O-OG1 3.21Å; T359-T564 PolarHBondContact O-OG1 2.95Å; L360-T564 HydrophobicContact CD1-CG2 3.88Å; Y449-T564 PolarHBondContact OH-O 3.41Å; M562-T564 HydrophobicContact CE-CG2 4.17Å; T564-C566 PolarHBondContact O-N 3.37Å; T564-C566 VanDerWaalsContact O-N 3.11Å; T564-W567 WeakPolarHBondContact O-CB 3.34Å; T564-W567 PolarHBondContact O-N 2.83Å
565H98.7Very high98Very high0 Ų027.2 Ų27.20%015%0.149CC..THydrogen-bonded Turntrans-62.6-27.9-168.9-72.2-141000113.9S357 N437 V443 H445 Y449 T539 T563 W567S357-H565 WeakPolarHBondContact CA-NE2 3.32Å; S357-H565 PolarHBondContact O-CD2 3.48Å; N437-H565 WeakPolarHBondContact CB-O 3.17Å; N437-H565 PolarHBondContact ND2-O 2.9Å; V443-H565 HydrophobicContact CG1-CB 3.9Å; V443-H565 HydrophobicContact CG2-CB 4.3Å; H445-H565 AromaticContact CD2-CE1 3.44Å; H445-H565 PolarHBondContact CD2-CE1 2.85Å; H445-H565 VanDerWaalsContact CD2-CE1 3.44Å; H445-H565 AromaticContact CD2-NE2 3.69Å; H445-H565 AromaticContact CE1-CE1 3.31Å; H445-H565 PolarHBondContact CE1-CE1 3.47Å; H445-H565 AromaticContact CE1-ND1 3.78Å; H445-H565 AromaticContact CG-CE1 3.61Å; H445-H565 AromaticContact ND1-CE1 3.56Å; H445-H565 AromaticContact NE2-CE1 3.23Å; H445-H565 PolarHBondContact NE2-CE1 2.91Å; H445-H565 AromaticContact NE2-ND1 3.78Å; H445-H565 AromaticContact NE2-NE2 3.79Å; Y449-H565 PolarHBondContact OH-O 3.43Å; T539-H565 HydrophobicContact CG2-CB 4.08Å; T563-H565 WeakPolarHBondContact OG1-CB 3.26Å; T563-H565 PolarHBondContact OG1-N 3.26Å; T563-H565 VanDerWaalsContact OG1-N 3.1Å; H565-W567 VanDerWaalsContact C-N 3.33Å
566C98.3Very high98.2Very high1 Ų128.1 Ų28.11%0.00715%0.153CC..THydrogen-bonded Turntrans-92.319.8178.555.30000113.3L512 V515 T539 T564 G568 E569L512-C566 HydrophobicContact CD1-CB 4.21Å; V515-C566 VanDerWaalsContact CG2-SG 3.54Å; T539-C566 HydrophobicContact CG2-CB 4.49Å; T564-C566 PolarHBondContact O-N 3.37Å; T564-C566 VanDerWaalsContact O-N 3.11Å; C566-G568 PolarHBondContact O-N 2.95Å; C566-E569 HydrophobicContact CB-CB 4.33Å; C566-E569 HydrophobicContact CB-CG 4.23Å; C566-E569 VanDerWaalsContact O-CB 3.32Å; C566-E569 WeakPolarHBondContact O-CB 3.36Å; C566-E569 PolarHBondContact O-N 2.78Å
567W98.5Very high98.2Very high4 Ų428 Ų282%0.01515%0.153CC..THydrogen-bonded Turntrans-53.4125.5177.7-161.3-69.7000111.5L360 Q417 H418 V421 N437 V439 Y449 E513 H514 T564 H565L360-W567 HydrophobicContact CD1-CE3 4.13Å; L360-W567 HydrophobicContact CD1-CZ3 3.95Å; Q417-W567 HydrophobicContact CB-CH2 3.65Å; Q417-W567 HydrophobicContact CB-CZ2 4.25Å; Q417-W567 HydrophobicContact CB-CZ3 4.46Å; H418-W567 AromaticContact CD2-CZ2 3.64Å; H418-W567 AromaticContact CE1-CE2 3.77Å; H418-W567 AromaticContact CE1-CZ2 3.82Å; H418-W567 AromaticContact CE1-NE1 3.15Å; H418-W567 PolarHBondContact CE1-NE1 3.33Å; H418-W567 AromaticContact CG-CZ2 3.83Å; H418-W567 AromaticContact CG-NE1 3.92Å; H418-W567 AromaticContact ND1-CE2 3.88Å; H418-W567 AromaticContact ND1-CZ2 3.97Å; H418-W567 AromaticContact ND1-NE1 3.18Å; H418-W567 PolarHBondContact ND1-NE1 3.31Å; H418-W567 VanDerWaalsContact ND1-NE1 3.18Å; H418-W567 AromaticContact NE2-CZ2 3.63Å; H418-W567 AromaticContact NE2-NE1 3.86Å; V421-W567 HydrophobicContact CG1-CB 4.33Å; V421-W567 HydrophobicContact CG1-CD2 4.42Å; V421-W567 HydrophobicContact CG1-CG 4Å; V421-W567 HydrophobicContact CG2-CD2 3.94Å; V421-W567 HydrophobicContact CG2-CE3 4.06Å; V421-W567 HydrophobicContact CG2-CG 4.35Å; V421-W567 HydrophobicContact CG2-CZ3 4.43Å; N437-W567 PolarHBondContact ND2-O 2.93Å; V439-W567 WeakPolarHBondContact CG2-O 3.02Å; Y449-W567 HydrophobicContact CE2-CB 4.3Å; Y449-W567 WeakPolarHBondContact OH-CB 3.5Å; Y449-W567 PolarHBondContact OH-N 2.86Å; E513-W567 HydrophobicContact CB-CD2 4.32Å; E513-W567 HydrophobicContact CB-CE3 4.31Å; E513-W567 HydrophobicContact CB-CH2 3.95Å; E513-W567 HydrophobicContact CB-CZ2 3.98Å; E513-W567 HydrophobicContact CB-CZ3 4.13Å; E513-W567 HydrophobicContact CG-CH2 4.33Å; E513-W567 HydrophobicContact CG-CZ2 3.89Å; H514-W567 AromaticContact CE1-CH2 3.79Å; H514-W567 AromaticContact CE1-CZ3 3.65Å; H514-W567 AromaticContact NE2-CZ3 3.61Å; T564-W567 WeakPolarHBondContact O-CB 3.34Å; T564-W567 PolarHBondContact O-N 2.83Å; H565-W567 VanDerWaalsContact C-N 3.33Å
568G97.9Very high98.3Very high22 Ų2217.9 Ų17.923%0.22712%0.115CC..THydrogen-bonded Turntrans86.8-11-178.700000115.5V439 L512 C566V439-G568 WeakPolarHBondContact CG1-O 3.42Å; L512-G568 PolarHBondContact O-N 2.88Å; C566-G568 PolarHBondContact O-N 2.95Å
569E98.4Very high98.4Very high2 Ų215.4 Ų15.41%0.00910%0.102CC..SBendtrans-69.4162.2177.1-67.4178.9-158.100112.5N437 G438 V439 Y511 L512 S535 S537 T539 C566N437-E569 WeakPolarHBondContact CB-OE1 3.32Å; G438-E569 PolarHBondContact N-OE1 3.23Å; V439-E569 HydrophobicContact CG1-CG 4.2Å; Y511-E569 WeakPolarHBondContact CA-O 3.45Å; L512-E569 HydrophobicContact CD1-CB 4.18Å; L512-E569 WeakPolarHBondContact CG-O 3.43Å; L512-E569 PolarHBondContact N-O 3.23Å; S535-E569 WeakPolarHBondContact CB-OE2 3.38Å; S535-E569 PolarHBondContact OG-OE2 2.85Å; S537-E569 VanDerWaalsContact CB-OE2 3.31Å; S537-E569 WeakPolarHBondContact CB-OE2 3.22Å; S537-E569 PolarHBondContact OG-OE2 2.95Å; T539-E569 WeakPolarHBondContact CB-OE1 3.43Å; T539-E569 PolarHBondContact OG1-OE1 3.39Å; C566-E569 HydrophobicContact CB-CB 4.33Å; C566-E569 HydrophobicContact CB-CG 4.23Å; C566-E569 VanDerWaalsContact O-CB 3.32Å; C566-E569 WeakPolarHBondContact O-CB 3.36Å; C566-E569 PolarHBondContact O-N 2.78Å
570T98.1Very high98.4Very high49 Ų4915.8 Ų15.830%0.30111%0.106SC..BIsolated β-bridgetrans-74.1130.6174.653.10000111.4V510V510-T570 CarbonylContact O-C 3.55Å; V510-T570 VanDerWaalsContact O-CA 3.23Å; V510-T570 WeakPolarHBondContact O-CA 3.31Å
571A98.2Very high98.4Very high0 Ų015.1 Ų15.10%010%0.1CC..  trans-69.1-34.2179.800000113.7V509 V510 L512 W575 L596V509-A571 HydrophobicContact CB-CB 4.43Å; V509-A571 HydrophobicContact CG1-CB 4.04Å; V509-A571 VanDerWaalsContact O-CB 3.24Å; V509-A571 WeakPolarHBondContact O-CB 3.24Å; V510-A571 PolarHBondContact O-N 3.47Å; L512-A571 HydrophobicContact CD2-CB 3.65Å; L512-A571 HydrophobicContact CG-CB 4.13Å; A571-W575 PolarHBondContact O-NE1 3.42Å; A571-L596 HydrophobicContact CB-CD1 4.08Å
572S98.1Very high98.3Very high58 Ų5817.2 Ų17.241%0.40611%0.111SC..  trans-72.5140.6-175.960.60000112.4T498T498-S572 CarbonylContact O-C 3.59Å; T498-S572 WeakPolarHBondContact O-CA 3.18Å
573G98.3Very high98.1Very high29 Ų2917.9 Ų17.930%0.29911%0.114SC..EExtended strand (participates in β ladder)trans129.8-158.5176.800000111.8S497 T498S497-G573 WeakPolarHBondContact CA-O 3.3Å; T498-G573 PolarHBondContact N-O 3.42Å; T498-G573 PolarHBondContact O-N 3.17Å
574T98.8Very high97.8Very high57 Ų5726 Ų2635%0.3515%0.145SC..EExtended strand (participates in β ladder)trans-100115.4-176.1-60.10000111.1R495 L496 S497R495-T574 HydrophobicContact CB-CG2 3.9Å; R495-T574 HydrophobicContact CG-CG2 4.27Å; L496-T574 WeakPolarHBondContact O-CA 3.42Å; S497-T574 PolarHBondContact OG-OG1 3.02Å
575W98.8Very high97.6Very high2 Ų230 Ų301%0.00816%0.163CC..EExtended strand (participates in β ladder)trans-87.5141.3170.2-7080.2000110.4R495 L496 L512 V515 L533 T534 P536 A571 L594 L596R495-W575 CarbonylContact C-O 3.51Å; R495-W575 WeakPolarHBondContact CA-O 3.22Å; L496-W575 PolarHBondContact N-O 3.23Å; L496-W575 PolarHBondContact O-N 3.19Å; L512-W575 HydrophobicContact CD1-CH2 3.75Å; L512-W575 HydrophobicContact CD1-CZ2 3.67Å; V515-W575 HydrophobicContact CB-CH2 4.39Å; V515-W575 HydrophobicContact CG1-CH2 3.97Å; V515-W575 HydrophobicContact CG1-CZ3 3.9Å; V515-W575 HydrophobicContact CG2-CH2 3.8Å; V515-W575 HydrophobicContact CG2-CZ2 4.39Å; V515-W575 HydrophobicContact CG2-CZ3 4.49Å; L533-W575 HydrophobicContact CD1-CE3 3.93Å; L533-W575 HydrophobicContact CD2-CE3 3.9Å; L533-W575 HydrophobicContact CD2-CZ3 3.84Å; L533-W575 HydrophobicContact CG-CE3 3.81Å; L533-W575 HydrophobicContact CG-CZ3 4.05Å; T534-W575 WeakPolarHBondContact O-CA 3.36Å; P536-W575 VanDerWaalsContact CD-CE2 3.42Å; P536-W575 HydrophobicContact CG-CG 4.47Å; A571-W575 PolarHBondContact O-NE1 3.42Å; W575-L594 HydrophobicContact CB-CD2 3.98Å; W575-L594 VanDerWaalsContact CD1-CD2 3.48Å; W575-L594 HydrophobicContact CD2-CD1 4.14Å; W575-L594 HydrophobicContact CD2-CD2 3.82Å; W575-L594 HydrophobicContact CE3-CD1 4.17Å; W575-L594 HydrophobicContact CG-CD1 4.44Å; W575-L594 HydrophobicContact CG-CD2 3.46Å; W575-L594 VanDerWaalsContact CG-CD2 3.46Å; W575-L596 HydrophobicContact CH2-CD2 4.25Å; W575-L596 HydrophobicContact CZ2-CD2 3.7Å
576V98.8Very high97.5Very high24 Ų2432.9 Ų32.915%0.14518%0.183CC..EExtended strand (participates in β ladder)trans-119.8115.4179.2-171.50000109.8R493 L494 R495 L533 T534 E578R493-V576 HydrophobicContact CG-CG1 3.6Å; L494-V576 CarbonylContact O-C 3.57Å; L494-V576 WeakPolarHBondContact O-CA 3.49Å; R495-V576 HydrophobicContact CG-CG2 4.26Å; L533-V576 WeakPolarHBondContact CA-O 3.36Å; T534-V576 PolarHBondContact N-O 3.25Å; T534-V576 PolarHBondContact O-N 3.11Å; V576-E578 HydrophobicContact CG1-CG 4.16Å
577L98.8Very high97.5Very high1 Ų132.8 Ų32.81%0.00518%0.183CC..EExtended strand (participates in β ladder)trans-94.7125.8169-175.876.7000108.9L494 A517 I519 V531 L533 V579 L589 W592L494-L577 PolarHBondContact N-O 3.21Å; L494-L577 PolarHBondContact O-N 2.8Å; A517-L577 HydrophobicContact CB-CD1 4.24Å; I519-L577 HydrophobicContact CG2-CD2 4.41Å; V531-L577 HydrophobicContact CG1-CD1 3.71Å; L533-L577 HydrophobicContact CD1-CD1 4.38Å; L577-V579 HydrophobicContact CD2-CG2 3.99Å; L577-V579 HydrophobicContact CG-CG2 4.13Å; L577-L589 HydrophobicContact CD2-CD2 4.19Å; L577-W592 HydrophobicContact CB-CD2 4.01Å; L577-W592 HydrophobicContact CB-CE3 4.02Å; L577-W592 HydrophobicContact CB-CH2 3.54Å; L577-W592 HydrophobicContact CB-CZ2 3.53Å; L577-W592 HydrophobicContact CB-CZ3 3.81Å; L577-W592 HydrophobicContact CD2-CB 4.18Å; L577-W592 HydrophobicContact CD2-CD2 3.54Å; L577-W592 HydrophobicContact CD2-CE3 3.91Å; L577-W592 HydrophobicContact CD2-CG 3.65Å; L577-W592 HydrophobicContact CG-CD2 4.33Å; L577-W592 HydrophobicContact CG-CZ2 4.49Å
578E98.7Very high97.4Very high14 Ų1434.5 Ų34.57%0.06519%0.194CC..EExtended strand (participates in β ladder)trans-114.1122.1171.8-52.2-175113.600109V491 L492 R493 V531 Y532 R540 V576V491-E578 HydrophobicContact CG1-CB 4.01Å; L492-E578 CarbonylContact O-C 3.46Å; L492-E578 WeakPolarHBondContact O-CA 3.27Å; R493-E578 HydrophobicContact CG-CG 4.26Å; R493-E578 IonicContact CZ-OE1 3.24Å; R493-E578 IonicContact NE-OE1 3.59Å; R493-E578 PolarHBondContact NE-OE1 3.26Å; R493-E578 IonicContact NH2-OE1 2.68Å; R493-E578 PolarHBondContact NH2-OE1 2.85Å; V531-E578 WeakPolarHBondContact CA-O 3.36Å; Y532-E578 HydrophobicContact CD2-CB 4.28Å; Y532-E578 PolarHBondContact N-O 2.81Å; Y532-E578 PolarHBondContact O-N 2.84Å; R540-E578 IonicContact CZ-OE2 3.37Å; R540-E578 IonicContact NE-OE2 2.86Å; R540-E578 PolarHBondContact NE-OE2 2.98Å; R540-E578 VanDerWaalsContact NE-OE2 3.1Å; R540-E578 IonicContact NH2-OE2 3.32Å; R540-E578 PolarHBondContact NH2-OE2 3Å; V576-E578 HydrophobicContact CG1-CG 4.16Å
579V98.6Very high97.5Very high0 Ų033.5 Ų33.50%018%0.183CC..EExtended strand (participates in β ladder)trans-113.8108.8173-172.60000107.4V486 V491 L492 L521 V531 L577V486-V579 HydrophobicContact CG1-CB 4.3Å; V486-V579 HydrophobicContact CG1-CG1 4Å; V486-V579 VanDerWaalsContact CG1-O 3.3Å; V486-V579 WeakPolarHBondContact CG1-O 3.41Å; V486-V579 HydrophobicContact CG2-CB 4.18Å; V486-V579 HydrophobicContact CG2-CG1 3.89Å; V491-V579 WeakPolarHBondContact CA-O 3.2Å; L492-V579 HydrophobicContact CB-CB 4.49Å; L492-V579 PolarHBondContact N-O 3.32Å; L492-V579 PolarHBondContact O-N 2.97Å; L521-V579 HydrophobicContact CD1-CG1 4.22Å; L521-V579 HydrophobicContact CD2-CG1 3.59Å; V531-V579 HydrophobicContact CG2-CG1 4.47Å; L577-V579 HydrophobicContact CD2-CG2 3.99Å; L577-V579 HydrophobicContact CG-CG2 4.13Å
580Q98.3Very high97.4Very high49 Ų4936.2 Ų36.223%0.22920%0.2CC..EExtended strand (participates in β ladder)trans-95137.8175172.9174.4-21.900109.6V491 L529 I530 D582V491-Q580 HydrophobicContact CG1-CB 4.44Å; V491-Q580 HydrophobicContact CG2-CB 3.89Å; V491-Q580 HydrophobicContact CG2-CG 3.99Å; L529-Q580 WeakPolarHBondContact CA-O 3.43Å; I530-Q580 HydrophobicContact CB-CB 4.15Å; I530-Q580 HydrophobicContact CD1-CG 4.47Å; I530-Q580 PolarHBondContact N-O 3.2Å; I530-Q580 PolarHBondContact O-N 2.98Å; Q580-D582 PolarHBondContact NE2-OD1 2.68Å
581N97.7Very high97.4Very high0 Ų036.6 Ų36.60%020%0.197CC..EExtended strand (participates in β ladder)trans-124.1105.6177.517421.9000109.8V486 R489 S490 L529 H583 E585 A587V486-N581 HydrophobicContact CB-CB 4.46Å; V486-N581 HydrophobicContact CG1-CB 3.6Å; V486-N581 PolarHBondContact O-ND2 2.65Å; R489-N581 WeakPolarHBondContact CA-O 3.08Å; R489-N581 PolarHBondContact N-O 3.4Å; S490-N581 PolarHBondContact N-O 3.04Å; S490-N581 PolarHBondContact O-N 3.19Å; L529-N581 HydrophobicContact CD2-CB 4.32Å; N581-H583 PolarHBondContact O-N 2.81Å; N581-H583 WeakPolarHBondContact OD1-CB 3.46Å; N581-H583 PolarHBondContact OD1-N 3.28Å; N581-E585 PolarHBondContact ND2-O 3.32Å; N581-A587 PolarHBondContact ND2-N 2.87Å
582D96Very high97.5Very high45 Ų4536.6 Ų36.624%0.24120%0.197CC..  trans-86.39.5177.7-72-9.2000112.9N528 R546 Q580N528-D582 HydrophobicContact CB-CB 4.37Å; N528-D582 PolarHBondContact ND2-O 3.09Å; N528-D582 PolarHBondContact O-N 2.59Å; R546-D582 VanDerWaalsContact NH1-CB 3.31Å; R546-D582 IonicContact NH1-OD2 3.66Å; R546-D582 PolarHBondContact NH1-OD2 2.55Å; Q580-D582 PolarHBondContact NE2-OD1 2.68Å
583H94.4Very high97.5Very high15 Ų1535.2 Ų35.27%0.06919%0.185CC..SBendtrans-86.9167.9-179.7-158.644.8000112.5R489 N528 N581R489-H583 PolarHBondContact N-O 3.39Å; N528-H583 HydrophobicContact CB-CB 3.88Å; N581-H583 PolarHBondContact O-N 2.81Å; N581-H583 WeakPolarHBondContact OD1-CB 3.46Å; N581-H583 PolarHBondContact OD1-N 3.28Å
584W93Very high97.5Very high172 Ų17233.9 Ų33.965%0.65217%0.171SC*.SBendtrans-86.9-16.7176.351.5-91.1000113.1
585E94Very high97.5Very high85 Ų8531.1 Ų31.140%0.39715%0.154SC..SBendtrans-98.9150.6167.6-54-176.7163.100110.6N581N581-E585 PolarHBondContact ND2-O 3.32Å
586S95.8Very high97.5Very high61 Ų6131 Ų3143%0.42715%0.154SC..PPolyproline II helixtrans-69.4147.9171.8550000112
587A97.4Very high97.5Very high0 Ų030.6 Ų30.60%015%0.149CC..EExtended strand (participates in β ladder)trans-100.6166.6166.800000110.3V486 L521 S522 L529 N581V486-A587 HydrophobicContact CB-CB 4.02Å; V486-A587 HydrophobicContact CG2-CB 4.42Å; V486-A587 PolarHBondContact N-O 3.39Å; V486-A587 PolarHBondContact O-N 2.58Å; V486-A587 VanDerWaalsContact O-N 3.1Å; L521-A587 HydrophobicContact CD1-CB 4.17Å; S522-A587 CarbonylContact O-C 3.55Å; S522-A587 WeakPolarHBondContact O-CA 3.32Å; S522-A587 WeakPolarHBondContact O-CB 3.35Å; L529-A587 HydrophobicContact CD2-CB 3.83Å; N581-A587 PolarHBondContact ND2-N 2.87Å
588T97.8Very high97.5Very high40 Ų4030.6 Ų30.625%0.24515%0.149CC..EExtended strand (participates in β ladder)trans-132.9120.2179.7-570000110.6K482 L521 S522 T590K482-T588 WeakPolarHBondContact O-CG2 3.44Å; L521-T588 CarbonylContact C-O 3.59Å; L521-T588 WeakPolarHBondContact CA-O 3.42Å; S522-T588 PolarHBondContact N-O 3.45Å; S522-T588 PolarHBondContact O-N 3.02Å; T588-T590 HydrophobicContact CG2-CG2 3.95Å
589L98.4Very high97.4Very high0 Ų030 Ų300%015%0.146CC..EExtended strand (participates in β ladder)trans-90.3116.1172-175.775.4000109.1L479 G483 R484 V486 L492 L494 I519 L521 L577 K591 W592L479-L589 HydrophobicContact CD1-CD2 4.25Å; L479-L589 HydrophobicContact CD1-CG 4.16Å; G483-L589 CarbonylContact C-O 3.49Å; G483-L589 WeakPolarHBondContact CA-O 3.47Å; R484-L589 PolarHBondContact N-O 3.26Å; R484-L589 PolarHBondContact O-N 2.78Å; V486-L589 HydrophobicContact CG2-CB 4.4Å; L492-L589 HydrophobicContact CD2-CB 4.42Å; L492-L589 HydrophobicContact CD2-CD2 4.35Å; L494-L589 HydrophobicContact CD1-CD2 3.46Å; L494-L589 VanDerWaalsContact CD1-CD2 3.46Å; I519-L589 HydrophobicContact CB-CD1 4.03Å; I519-L589 HydrophobicContact CG2-CD1 4.34Å; L521-L589 HydrophobicContact CB-CD1 4.13Å; L521-L589 HydrophobicContact CD1-CB 4.13Å; L521-L589 HydrophobicContact CD1-CD1 4.29Å; L577-L589 HydrophobicContact CD2-CD2 4.19Å; L589-K591 WeakPolarHBondContact CD1-O 3.48Å; L589-W592 HydrophobicContact CD2-CB 4.29Å
590T97.9Very high97.3Very high59 Ų5932.6 Ų32.636%0.36216%0.162SC..EExtended strand (participates in β ladder)trans-107.3-19.9-179.256.20000113.3T520 T588T520-T590 WeakPolarHBondContact CB-OG1 3.33Å; T520-T590 WeakPolarHBondContact CG2-OG1 3.25Å; T520-T590 PolarHBondContact O-N 2.78Å; T520-T590 PolarHBondContact O-OG1 2.76Å; T588-T590 HydrophobicContact CG2-CG2 3.95Å
591K98.3Very high97.2Very high57 Ų5733.4 Ų33.425%0.24817%0.166CC..EExtended strand (participates in β ladder)trans-141.3136.5174.6-176-178.8175.8-1760110.2L476 I519 T520 D558 L589L476-K591 HydrophobicContact CD1-CG 4.25Å; I519-K591 CarbonylContact C-O 3.59Å; I519-K591 VanDerWaalsContact CA-O 3.23Å; I519-K591 WeakPolarHBondContact CA-O 3.19Å; T520-K591 PolarHBondContact N-O 3.21Å; T520-K591 PolarHBondContact O-N 2.88Å; D558-K591 WeakPolarHBondContact OD1-CE 3.39Å; D558-K591 IonicContact OD1-NZ 2.69Å; D558-K591 PolarHBondContact OD1-NZ 3.23Å; D558-K591 IonicContact OD2-NZ 3.88Å; L589-K591 WeakPolarHBondContact CD1-O 3.48Å
592W98.5Very high97Very high0 Ų034.5 Ų34.50%017%0.173CC..EExtended strand (participates in β ladder)trans-139.8115.9159.9169.333.1000108.6Y477 L494 L496 R518 I519 L533 L577 L589Y477-W592 VanDerWaalsContact CB-CE3 3.48Å; Y477-W592 WeakPolarHBondContact CB-O 3.32Å; Y477-W592 AromaticContact CD1-CE3 3.85Å; Y477-W592 HydrophobicContact CD1-CE3 3.85Å; Y477-W592 HydrophobicContact CD1-CZ3 4.37Å; Y477-W592 AromaticContact CD2-CE3 3.75Å; Y477-W592 HydrophobicContact CD2-CE3 3.75Å; Y477-W592 AromaticContact CD2-CZ3 3.58Å; Y477-W592 HydrophobicContact CD2-CZ3 3.58Å; Y477-W592 HydrophobicContact CE2-CE3 4.47Å; Y477-W592 HydrophobicContact CE2-CZ3 4.07Å; Y477-W592 HydrophobicContact CG-CD2 4.34Å; Y477-W592 AromaticContact CG-CE3 3.4Å; Y477-W592 HydrophobicContact CG-CE3 3.4Å; Y477-W592 VanDerWaalsContact CG-CE3 3.4Å; Y477-W592 AromaticContact CG-CZ3 3.77Å; Y477-W592 HydrophobicContact CG-CZ3 3.77Å; Y477-W592 PolarHBondContact N-O 3.39Å; L494-W592 HydrophobicContact CB-CE3 3.96Å; L494-W592 HydrophobicContact CB-CH2 4.42Å; L494-W592 HydrophobicContact CB-CZ3 3.48Å; L494-W592 VanDerWaalsContact CB-CZ3 3.48Å; L494-W592 HydrophobicContact CD1-CE3 3.86Å; L494-W592 HydrophobicContact CD1-CZ3 4.27Å; L496-W592 HydrophobicContact CB-CH2 3.43Å; L496-W592 VanDerWaalsContact CB-CH2 3.43Å; L496-W592 HydrophobicContact CB-CZ2 4.09Å; L496-W592 HydrophobicContact CB-CZ3 3.83Å; L496-W592 HydrophobicContact CD2-CH2 4.27Å; L496-W592 HydrophobicContact CD2-CZ2 4.16Å; R518-W592 WeakPolarHBondContact O-CA 3.47Å; I519-W592 HydrophobicContact CG2-CB 4.27Å; I519-W592 HydrophobicContact CG2-CG 4.38Å; L533-W592 HydrophobicContact CD1-CZ2 4.29Å; L577-W592 HydrophobicContact CB-CD2 4.01Å; L577-W592 HydrophobicContact CB-CE3 4.02Å; L577-W592 HydrophobicContact CB-CH2 3.54Å; L577-W592 HydrophobicContact CB-CZ2 3.53Å; L577-W592 HydrophobicContact CB-CZ3 3.81Å; L577-W592 HydrophobicContact CD2-CB 4.18Å; L577-W592 HydrophobicContact CD2-CD2 3.54Å; L577-W592 HydrophobicContact CD2-CE3 3.91Å; L577-W592 HydrophobicContact CD2-CG 3.65Å; L577-W592 HydrophobicContact CG-CD2 4.33Å; L577-W592 HydrophobicContact CG-CZ2 4.49Å; L589-W592 HydrophobicContact CD2-CB 4.29Å
593E98.7Very high96.9Very high30 Ų3033 Ų3314%0.1417%0.165CC..EExtended strand (participates in β ladder)trans-113.6125.6169.2178.9178.2-104.800108.3R474 L476 R518 V595R474-E593 HydrophobicContact CB-CG 4.26Å; R474-E593 IonicContact NH1-OE2 3.93Å; R474-E593 PolarHBondContact NH1-OE2 3.43Å; R474-E593 VanDerWaalsContact NH1-OE2 3.09Å; L476-E593 HydrophobicContact CD1-CB 4.09Å; R518-E593 HydrophobicContact CB-CB 4.32Å; R518-E593 PolarHBondContact N-O 2.92Å; R518-E593 PolarHBondContact O-N 2.82Å; E593-V595 HydrophobicContact CG-CG2 4.01Å
594L98.8Very high96.9Very high0 Ų032.3 Ų32.30%016%0.163CC..EExtended strand (participates in β ladder)trans-87.2120.9169.9179.869.5000107.9R474 V475 L496 T498 V515 L533 W575 L596R474-L594 WeakPolarHBondContact CA-O 3.13Å; V475-L594 PolarHBondContact N-O 2.82Å; V475-L594 PolarHBondContact O-N 3.34Å; L496-L594 HydrophobicContact CD2-CB 3.65Å; L496-L594 HydrophobicContact CD2-CD2 3.97Å; L496-L594 HydrophobicContact CD2-CG 4.49Å; T498-L594 HydrophobicContact CG2-CD2 4.34Å; V515-L594 HydrophobicContact CG1-CD1 3.78Å; L533-L594 HydrophobicContact CD1-CD1 4.49Å; L533-L594 HydrophobicContact CD2-CD1 4.21Å; W575-L594 HydrophobicContact CB-CD2 3.98Å; W575-L594 VanDerWaalsContact CD1-CD2 3.48Å; W575-L594 HydrophobicContact CD2-CD1 4.14Å; W575-L594 HydrophobicContact CD2-CD2 3.82Å; W575-L594 HydrophobicContact CE3-CD1 4.17Å; W575-L594 HydrophobicContact CG-CD1 4.44Å; W575-L594 HydrophobicContact CG-CD2 3.46Å; W575-L594 VanDerWaalsContact CG-CD2 3.46Å; L594-L596 HydrophobicContact CD1-CD2 3.92Å; L594-L596 HydrophobicContact CD2-CD1 4.17Å; L594-L596 HydrophobicContact CD2-CD2 3.99Å; L594-L596 HydrophobicContact CD2-CG 4.24Å; L594-L596 HydrophobicContact CG-CD2 3.78Å; L594-L596 HydrophobicContact CG-CG 4.06Å
595V98.8Very high96.9Very high0 Ų026.4 Ų26.40%015%0.147CC..EExtended strand (participates in β ladder)trans-113.6122.3176.1-168.60000108.5E472 C473 R474 V515 Q516 E593 Y597E472-V595 HydrophobicContact CG-CG1 3.84Å; C473-V595 CarbonylContact O-C 3.59Å; C473-V595 WeakPolarHBondContact O-CA 3.22Å; R474-V595 HydrophobicContact CG-CG1 4.01Å; R474-V595 HydrophobicContact CG-CG2 4.19Å; V515-V595 CarbonylContact C-O 3.46Å; V515-V595 WeakPolarHBondContact CA-O 3.4Å; Q516-V595 HydrophobicContact CB-CB 4.18Å; Q516-V595 PolarHBondContact N-O 2.86Å; Q516-V595 PolarHBondContact O-N 3Å; E593-V595 HydrophobicContact CG-CG2 4.01Å; V595-Y597 HydrophobicContact CB-CE2 4.18Å; V595-Y597 HydrophobicContact CG1-CD2 4.23Å; V595-Y597 HydrophobicContact CG1-CE1 4.21Å; V595-Y597 HydrophobicContact CG1-CE2 3.49Å; V595-Y597 VanDerWaalsContact CG1-CE2 3.49Å; V595-Y597 VanDerWaalsContact CG1-CZ 3.47Å; V595-Y597 WeakPolarHBondContact CG1-OH 3.4Å
596L98.8Very high96.8Very high0 Ų024.8 Ų24.80%014%0.143CC..EExtended strand (participates in β ladder)trans-115.2125.2-177.6-52.3172.4000107.7E472 C473 T498 V509 L512 V515 A571 W575 L594E472-L596 WeakPolarHBondContact CA-O 3.39Å; C473-L596 HydrophobicContact CB-CB 4.23Å; C473-L596 PolarHBondContact N-O 3Å; C473-L596 PolarHBondContact O-N 3.49Å; T498-L596 HydrophobicContact CG2-CD1 4.11Å; V509-L596 HydrophobicContact CG1-CB 4.48Å; L512-L596 HydrophobicContact CD2-CB 3.99Å; L512-L596 HydrophobicContact CD2-CD2 3.95Å; L512-L596 HydrophobicContact CD2-CG 4.42Å; V515-L596 HydrophobicContact CB-CD2 4.31Å; V515-L596 HydrophobicContact CG1-CD2 3.79Å; V515-L596 HydrophobicContact CG2-CD2 3.71Å; A571-L596 HydrophobicContact CB-CD1 4.08Å; W575-L596 HydrophobicContact CH2-CD2 4.25Å; W575-L596 HydrophobicContact CZ2-CD2 3.7Å; L594-L596 HydrophobicContact CD1-CD2 3.92Å; L594-L596 HydrophobicContact CD2-CD1 4.17Å; L594-L596 HydrophobicContact CD2-CD2 3.99Å; L594-L596 HydrophobicContact CD2-CG 4.24Å; L594-L596 HydrophobicContact CG-CD2 3.78Å; L594-L596 HydrophobicContact CG-CG 4.06Å
597Y98.7Very high96.5Very high15 Ų1521.9 Ų21.96%0.05912%0.122CC..EExtended strand (participates in β ladder)trans-113.1135.6173.1-55.9-91.6000108.8I335 H471 E472 E513 H514 Q516 V595I335-Y597 HydrophobicContact CD1-CD1 3.7Å; I335-Y597 HydrophobicContact CD1-CD2 4.48Å; I335-Y597 HydrophobicContact CD1-CE1 3.57Å; I335-Y597 HydrophobicContact CD1-CE2 4.36Å; I335-Y597 HydrophobicContact CD1-CG 4.16Å; I335-Y597 HydrophobicContact CG2-CD2 3.92Å; I335-Y597 HydrophobicContact CG2-CE2 3.82Å; I335-Y597 HydrophobicContact CG2-CG 4.46Å; H471-Y597 WeakPolarHBondContact O-CA 3.46Å; E472-Y597 HydrophobicContact CB-CD1 4.18Å; E472-Y597 HydrophobicContact CB-CE1 4.19Å; E472-Y597 HydrophobicContact CG-CD1 3.95Å; E472-Y597 HydrophobicContact CG-CE1 3.59Å; E472-Y597 WeakPolarHBondContact OE2-CE1 3.48Å; E513-Y597 PolarHBondContact N-O 2.69Å; H514-Y597 HydrophobicContact CB-CD2 3.93Å; H514-Y597 HydrophobicContact CB-CG 4.4Å; H514-Y597 PolarHBondContact N-O 2.91Å; H514-Y597 PolarHBondContact O-N 3.43Å; Q516-Y597 HydrophobicContact CG-CE2 4.17Å; Q516-Y597 PolarHBondContact OE1-OH 3.31Å; Q516-Y597 VanDerWaalsContact OE1-OH 3.12Å; V595-Y597 HydrophobicContact CB-CE2 4.18Å; V595-Y597 HydrophobicContact CG1-CD2 4.23Å; V595-Y597 HydrophobicContact CG1-CE1 4.21Å; V595-Y597 HydrophobicContact CG1-CE2 3.49Å; V595-Y597 VanDerWaalsContact CG1-CE2 3.49Å; V595-Y597 VanDerWaalsContact CG1-CZ 3.47Å; V595-Y597 WeakPolarHBondContact CG1-OH 3.4Å
598G98.3Very high95.9Very high0 Ų023.3 Ų23.30%013%0.134CC..EExtended strand (participates in β ladder)trans168.4-160.4179.900000113.1Q470 H471 Y511Q470-G598 CarbonylContact C-O 3.59Å; Q470-G598 WeakPolarHBondContact CA-O 3.37Å; H471-G598 PolarHBondContact N-O 2.88Å; H471-G598 PolarHBondContact O-N 2.92Å; Y511-G598 CarbonylContact O-C 3.56Å; Y511-G598 WeakPolarHBondContact O-CA 3.47Å
599T97.8Very high94.9Very high1 Ų127.5 Ų27.51%0.00615%0.149CC..EExtended strand (participates in β ladder)trans-115.8153.2-172.560.20000112P468 V510 Y511 E601 V603P468-T599 HydrophobicContact CB-CG2 4Å; P468-T599 HydrophobicContact CG-CG2 4.44Å; P468-T599 WeakPolarHBondContact O-CG2 3.27Å; V510-T599 WeakPolarHBondContact CA-O 3.25Å; V510-T599 PolarHBondContact N-O 3.49Å; Y511-T599 PolarHBondContact N-O 3.17Å; Y511-T599 PolarHBondContact O-N 3.16Å; T599-E601 WeakPolarHBondContact CB-O 3.36Å; T599-E601 PolarHBondContact OG1-O 3.39Å; T599-V603 HydrophobicContact CG2-CG2 4.36Å
600V96.7Very high93.4Very high55 Ų5528.8 Ų28.833%0.33316%0.157SC..SBendtrans-75.1-36.9168.9177.50000110.9H471 H508 V510H471-V600 VanDerWaalsContact CE1-CG2 3.48Å; H471-V600 WeakPolarHBondContact CE1-CG2 2.99Å; H471-V600 VanDerWaalsContact ND1-CG2 3.33Å; H471-V600 WeakPolarHBondContact ND1-CG2 3.22Å; H508-V600 HydrophobicContact CB-CG2 4.17Å; H508-V600 WeakPolarHBondContact O-CG2 3.19Å; V510-V600 HydrophobicContact CG2-CG1 4.45Å; V510-V600 WeakPolarHBondContact CG2-O 3.48Å
601E94.5Very high91.5Very high67 Ų6736.3 Ų36.331%0.31319%0.185SC..SBendtrans-101.2148.9-176.1-65.6171.3156.800111.4P468 Y511 T599 V603 K609P468-E601 HydrophobicContact CB-CB 4.34Å; P468-E601 HydrophobicContact CG-CB 3.96Å; Y511-E601 VanDerWaalsContact CD2-C 3.47Å; Y511-E601 WeakPolarHBondContact CD2-O 3.5Å; Y511-E601 VanDerWaalsContact CE2-C 3.47Å; T599-E601 WeakPolarHBondContact CB-O 3.36Å; T599-E601 PolarHBondContact OG1-O 3.39Å; E601-V603 PolarHBondContact O-N 2.89Å; E601-K609 IonicContact OE1-NZ 3.4Å; E601-K609 PolarHBondContact OE1-NZ 3.24Å; E601-K609 WeakPolarHBondContact OE2-CD 3.3Å; E601-K609 WeakPolarHBondContact OE2-CE 3.32Å; E601-K609 VanDerWaalsContact OE2-CG 3.32Å; E601-K609 WeakPolarHBondContact OE2-CG 3.49Å; E601-K609 IonicContact OE2-NZ 3.5Å; E601-K609 PolarHBondContact OE2-NZ 2.9Å
602P94.5Very high89.4Confident23 Ų2339.1 Ų39.115%0.14920%0.203CC..  trans-68.4133.7179.125.8-32.6000111.6Y511 G604 S610Y511-P602 HydrophobicContact CD2-CB 4.37Å; Y511-P602 HydrophobicContact CE1-CB 4.16Å; Y511-P602 HydrophobicContact CE2-CB 3.79Å; Y511-P602 HydrophobicContact CE2-CG 4.23Å; P602-G604 PolarHBondContact O-N 3.45Å; P602-S610 PolarHBondContact O-N 2.98Å; P602-S610 VanDerWaalsContact O-N 3.12Å
603V94.6Very high87.2Confident12 Ų1245.8 Ų45.87%0.07323%0.234CC..BIsolated β-bridgetrans-80.7110.1173.1-174.80000109.7R422 V467 T599 E601 W615R422-V603 VanDerWaalsContact NH2-CG1 3.27Å; R422-V603 PolarHBondContact NH2-O 3.08Å; R422-V603 VanDerWaalsContact NH2-O 3.08Å; V467-V603 HydrophobicContact CB-CG1 4.38Å; V467-V603 HydrophobicContact CB-CG2 4.26Å; V467-V603 HydrophobicContact CG1-CG1 3.56Å; V467-V603 HydrophobicContact CG1-CG2 4.22Å; T599-V603 HydrophobicContact CG2-CG2 4.36Å; E601-V603 PolarHBondContact O-N 2.89Å; V603-W615 WeakPolarHBondContact O-CZ2 3.49Å
604G93Very high84.8Confident1 Ų150 Ų501%0.0126%0.258CS..  trans-65.4179.8179.900000114.1R422 P602 T606 G607 A608R422-G604 PolarHBondContact NH1-O 3.04Å; R422-G604 VanDerWaalsContact NH1-O 3.11Å; R422-G604 PolarHBondContact NH2-O 3.4Å; P602-G604 PolarHBondContact O-N 3.45Å; G604-T606 PolarHBondContact O-N 3.18Å; G604-G607 PolarHBondContact O-N 2.99Å; G604-A608 VanDerWaalsContact CA-O 3.28Å; G604-A608 WeakPolarHBondContact CA-O 3.03Å; G604-A608 PolarHBondContact N-O 2.77Å
605P92.4Very high82.5Confident49 Ų4952.1 Ų52.132%0.31827%0.266SS..THydrogen-bonded Turntrans-61.8-29.7-176.824.4-34.6000113.4M619P605-M619 HydrophobicContact CB-CE 3.7Å
606T93.7Very high80.3Confident51 Ų5158.8 Ų58.831%0.31329%0.291SS..THydrogen-bonded Turntrans-112.329.317858.10000112.6N463 W464 T465 G604 A608N463-T606 HydrophobicContact CB-CG2 4.33Å; N463-T606 WeakPolarHBondContact O-CB 3.42Å; W464-T606 WeakPolarHBondContact CA-O 3.46Å; W464-T606 VanDerWaalsContact CE3-C 3.41Å; T465-T606 PolarHBondContact N-O 3.39Å; G604-T606 PolarHBondContact O-N 3.18Å; T606-A608 PolarHBondContact O-N 3.21Å
607G88.8Confident77.6Confident0 Ų064.2 Ų64.20%032%0.32CS..SBendtrans81.8-35.1177.200000115T465 G604T465-G607 CarbonylContact O-C 3.49Å; T465-G607 VanDerWaalsContact O-CA 3.24Å; T465-G607 WeakPolarHBondContact O-CA 3.33Å; G604-G607 PolarHBondContact O-N 2.99Å
608A84.1Confident74.7Confident29 Ų2970.2 Ų70.224%0.2435%0.348CS..SBendtrans-52.5155.1176.300000112.4T465 G604 T606 S610T465-A608 HydrophobicContact CG2-CB 4.13Å; T465-A608 PolarHBondContact O-N 2.88Å; G604-A608 VanDerWaalsContact CA-O 3.28Å; G604-A608 WeakPolarHBondContact CA-O 3.03Å; G604-A608 PolarHBondContact N-O 2.77Å; T606-A608 PolarHBondContact O-N 3.21Å; A608-S610 PolarHBondContact O-N 3.13Å; A608-S610 VanDerWaalsContact O-N 3.16Å
609K77.7Confident72Confident129 Ų12974.8 Ų74.856%0.56137%0.371SS*.BIsolated β-bridgetrans-50.1123.7169.3-58.7-177.9-176.1-146.80109.6P468 E601 K611P468-K609 HydrophobicContact CG-CG 4.26Å; E601-K609 IonicContact OE1-NZ 3.4Å; E601-K609 PolarHBondContact OE1-NZ 3.24Å; E601-K609 WeakPolarHBondContact OE2-CD 3.3Å; E601-K609 WeakPolarHBondContact OE2-CE 3.32Å; E601-K609 VanDerWaalsContact OE2-CG 3.32Å; E601-K609 WeakPolarHBondContact OE2-CG 3.49Å; E601-K609 IonicContact OE2-NZ 3.5Å; E601-K609 PolarHBondContact OE2-NZ 2.9Å; K609-K611 PolarHBondContact O-N 3.4Å
610S66.9Low69.3Low26 Ų2679.1 Ų79.118%0.18240%0.401CS..PPolyproline II helixtrans-71.1126.5173.4-169.80000109.9P602 A608 N612P602-S610 PolarHBondContact O-N 2.98Å; P602-S610 VanDerWaalsContact O-N 3.12Å; A608-S610 PolarHBondContact O-N 3.13Å; A608-S610 VanDerWaalsContact O-N 3.16Å; S610-N612 WeakPolarHBondContact CB-O 3.3Å; S610-N612 PolarHBondContact O-N 2.81Å; S610-N612 PolarHBondContact OG-N 2.9Å; S610-N612 PolarHBondContact OG-O 2.93Å
611K58.3Low66.2Low218 Ų21881 Ų8195%0.94842%0.417SS*.SBendtrans-72.3-16.2173.2-72-172.5177.9-178.70113.2K609K609-K611 PolarHBondContact O-N 3.4Å
612N54Low63.3Low115 Ų11582.1 Ų82.162%0.61543%0.432SS*.  trans-128.8139.2-178.6-118.6-8.2000109.3S610 D614 W615S610-N612 WeakPolarHBondContact CB-O 3.3Å; S610-N612 PolarHBondContact O-N 2.81Å; S610-N612 PolarHBondContact OG-N 2.9Å; S610-N612 PolarHBondContact OG-O 2.93Å; N612-D614 PolarHBondContact O-N 3.48Å; N612-W615 VanDerWaalsContact O-CD1 3.27Å
613E51.4Low60.4Low141 Ų14188.1 Ų88.166%0.65946%0.458SS*.THydrogen-bonded Turntrans-73.8-19.8172-68.3-173.5162.200112.3
614D49.1Very low57.3Low118 Ų11892.8 Ų92.863%0.63149%0.491SS*.THydrogen-bonded Turntrans-94.411.7-167.9-101.5-15.2000116.8N612 R616 N617N612-D614 PolarHBondContact O-N 3.48Å; D614-R616 PolarHBondContact O-N 2.96Å; D614-N617 PolarHBondContact O-N 2.75Å
615W50.8Low54.5Low44 Ų4498.2 Ų98.217%0.16752%0.524CS..G310 helixtrans-62.7-10.6177.564.3-87.6000114.1V603 N612 N617 E618 M619V603-W615 WeakPolarHBondContact O-CZ2 3.49Å; N612-W615 VanDerWaalsContact O-CD1 3.27Å; W615-N617 PolarHBondContact O-N 2.88Å; W615-E618 PolarHBondContact O-N 2.99Å; W615-M619 HydrophobicContact CZ3-SD 4.24Å
616R51.9Low51.5Low140 Ų140104.7 Ų104.753%0.52855%0.547SS..G310 helixtrans-54.6-25177.9-66.3178.3178.4148.9-2.8113D614D614-R616 PolarHBondContact O-N 2.96Å
617N43.3Very low48.4Very low115 Ų115112 Ų11262%0.61558%0.575SS**G310 helixtrans-80.8-25.9177.2-70.2-29.6000114D614 W615 S620D614-N617 PolarHBondContact O-N 2.75Å; W615-N617 PolarHBondContact O-N 2.88Å; N617-S620 PolarHBondContact O-N 2.75Å; N617-S620 PolarHBondContact O-OG 3.28Å
618E37.6Very low45.6Very low140 Ų140117.9 Ų117.965%0.65461%0.61SS**THydrogen-bonded Turntrans-74.2-29.4-171.7-70.7-178.4165.200113.9W615 S621W615-E618 PolarHBondContact O-N 2.99Å; E618-S621 PolarHBondContact O-N 2.93Å; E618-S621 PolarHBondContact O-OG 3.17Å
619M41.3Very low42.9Very low97 Ų97121.6 Ų121.648%0.47864%0.635SS.*THydrogen-bonded Turntrans-76.1-21.8177.1-84.9-174.4174.200113.5P605 W615 S621P605-M619 HydrophobicContact CB-CE 3.7Å; W615-M619 HydrophobicContact CZ3-SD 4.24Å; M619-S621 VanDerWaalsContact C-N 3.29Å; M619-S621 PolarHBondContact O-N 3.44Å
620S40.7Very low40.8Very low91 Ų91121.2 Ų121.264%0.63664%0.643SS**THydrogen-bonded Turntrans-71.1-25.3175.271.40000112.6N617N617-S620 PolarHBondContact O-N 2.75Å; N617-S620 PolarHBondContact O-OG 3.28Å
621S32.8Very low39.1Very low96 Ų96125.9 Ų125.967%0.67167%0.671SS**THydrogen-bonded Turntrans-86.9-10.7-175.759.10000115.4E618 M619 H623E618-S621 PolarHBondContact O-N 2.93Å; E618-S621 PolarHBondContact O-OG 3.17Å; M619-S621 VanDerWaalsContact C-N 3.29Å; M619-S621 PolarHBondContact O-N 3.44Å; S621-H623 VanDerWaalsContact C-N 3.35Å
622S32.1Very low37.7Very low90 Ų90127.1 Ų127.163%0.62967%0.669SS**THydrogen-bonded Turntrans-85.8-1.9-178.870.10000114.5S624S622-S624 VanDerWaalsContact C-N 3.32Å; S622-S624 PolarHBondContact O-N 2.93Å; S622-S624 VanDerWaalsContact O-N 3.11Å
623H34.4Very low36.4Very low148 Ų148130.8 Ų130.869%0.68568%0.683SS**  trans-84.477.3169.1-78.372.2000110.2S621 T625S621-H623 VanDerWaalsContact C-N 3.35Å; H623-T625 PolarHBondContact O-N 3.3Å
624S29.3Very low35.3Very low111 Ų111129.6 Ų129.678%0.77669%0.685SS**  trans-67.877.2159.7162.40000108.8S622 K626S622-S624 VanDerWaalsContact C-N 3.32Å; S622-S624 PolarHBondContact O-N 2.93Å; S622-S624 VanDerWaalsContact O-N 3.11Å; S624-K626 PolarHBondContact O-N 3.37Å; S624-K626 VanDerWaalsContact O-N 3.1Å
625T33.1Very low34.5Very low114 Ų114134.5 Ų134.570%0.69970%0.701SS**  trans-68105.3165.439.30000108.4H623 K627H623-T625 PolarHBondContact O-N 3.3Å; T625-K627 PolarHBondContact O-N 3.31Å
626K30.7Very low33.3Very low186 Ų186137.9 Ų137.981%0.80973%0.732SS**  trans-51.8115.4159.8-78.9-177.9175.91780107.1S624 V628S624-K626 PolarHBondContact O-N 3.37Å; S624-K626 VanDerWaalsContact O-N 3.1Å; K626-V628 PolarHBondContact O-N 3.17Å
627K28.2Very low32.2Very low205 Ų205140.2 Ų140.289%0.89175%0.746SS**  trans-55.799173.9-77.9-179.9174.4179.70108.9T625 S629T625-K627 PolarHBondContact O-N 3.31Å; K627-S629 PolarHBondContact O-N 3.01Å
628V30.5Very low31.6Very low122 Ų122141.6 Ų141.674%0.73976%0.758SS**  trans-80.7106.4160.5179.20000105.3K626 T630K626-V628 PolarHBondContact O-N 3.17Å; V628-T630 PolarHBondContact O-N 3.14Å; V628-T630 VanDerWaalsContact O-N 3.08Å
629S27.8Very low30.9Very low108 Ų108140.1 Ų140.176%0.75576%0.762SS**  trans-63.1101.6175.151.40000109.8K627K627-S629 PolarHBondContact O-N 3.01Å
630T32.9Very low30.3Very low120 Ų120143.4 Ų143.474%0.73678%0.78SS**  trans-91.4111.316730.50000109.2V628 W632V628-T630 PolarHBondContact O-N 3.14Å; V628-T630 VanDerWaalsContact O-N 3.08Å; T630-W632 VanDerWaalsContact C-N 3.33Å; T630-W632 PolarHBondContact O-N 3.23Å
631V31.2Very low29.4Very low125 Ų125145.2 Ų145.276%0.75879%0.791SS**  trans-70.184.4172.3178.80000108.6
632W27.9Very low29.3Very low243 Ų243145.5 Ų145.592%0.9280%0.799SS**  trans-14333.6167-83.587.8000112.1T630T630-W632 VanDerWaalsContact C-N 3.33Å; T630-W632 PolarHBondContact O-N 3.23Å
633E27.9Very low28.9Very low192 Ų192144.9 Ų144.990%0.89781%0.807SS**  trans-102.471.3162.9-79.9-169160.300110.6
634T28.6Very low28.7Very low117 Ų117142.6 Ų142.672%0.71881%0.814SS**  trans-155.981.2159.117.50000107.7
635F31Very low28.5Very low220 Ų220142.9 Ų142.997%0.96582%0.816SS**  trans-175.165.1142.3-91-64.6000107.8
636S26.6Very low28.3Very low116 Ų116145.6 Ų145.681%0.81183%0.825SS**  trans-103.2141.6154-166.20000106.8
637K28Very low28.1Very low189 Ų189141.8 Ų141.882%0.82282%0.817SS**  trans100.177.4-179.2-56.2175.4-178.6-179.30116.2
638V30.9Very low28.1Very low144 Ų144140.8 Ų140.887%0.87381%0.813SS**  trans-132.899.1130.1-179.30000107.7
639C23.2Very low27.8Very low109 Ų109141.1 Ų141.174%0.73681%0.811SS**  trans-64.3152.7159.5-68.50000109.8
640I28.1Very low28Very low166 Ų166144 Ų14485%0.85182%0.817SS**  -170.8128.3123.2-89.7148.6000109
641C22Very low27.8Very low128 Ų128147.6 Ų147.687%0.86582%0.823SS**  trans-75.2139169.6-60.50000111.8
642A30.6Very low27.8Very low102 Ų102151.3 Ų151.384%0.84383%0.829SS**  trans-176.4117.4144.900000105.1
643G25Very low27.8Very low78 Ų78143.8 Ų143.880%0.80482%0.819SS**  cis99.998.647.900000108.1
644A28.7Very low27.9Very low99 Ų99142.5 Ų142.582%0.81882%0.816SS**  trans166.3104.1143.800000111
645S25Very low28.4Very low118 Ų118146 Ų14683%0.82585%0.845SS**  trans-60.8135.4151.1-65.70000109.6
646L30.2Very low28.2Very low171 Ų171142.3 Ų142.390%0.89584%0.839SS**  trans-15399.9150.8-111.1151.7000109.9
647V25.6Very low28.3Very low106 Ų106143.6 Ų143.664%0.64284%0.841SS**  trans-69.9130.6158.4-1760000107.2
648F27.5Very low28.3Very low184 Ų184141.1 Ų141.181%0.80784%0.842SS**  165.2141.3121.8-106.1-87.7000113
649N25.2Very low28.2Very low129 Ų129140.9 Ų140.969%0.6984%0.84SS**  trans-43.2142.9175.1-66.7-63.3000116
650L32Very low28.5Very low167 Ų167142.9 Ų142.987%0.87485%0.846SS**  trans-142.697.6144.5-110.5122.9000110.1
651F27.7Very low28.5Very low197 Ų197141.4 Ų141.486%0.86485%0.846SS**  trans-100109.1157.4-111-86.6000106.6
652F32.9Very low29Very low202 Ų202142.4 Ų142.489%0.88685%0.845SS**  trans-171146.6162-101.7-85.1000105.4
653A28.2Very low28.9Very low85 Ų85145.5 Ų145.570%0.70285%0.845SS**  cis-164.7158.6-28.700000104.5
654I29.1Very low29.2Very low165 Ų165151.1 Ų151.185%0.84685%0.848SS**  trans-36.2130.4173.6-64162.2000114.9
655S38.3Very low29.2Very low190 Ų190155.8 Ų155.8100%1.32985%0.851SS**  -145.80129.6-77.10000108.9

Retrieved 655 of 655 residues in 529.9 ms (Link to these results)

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