A0A087XQL7_POEFO Loading...

Gamma-glutamylcyclotransferase

Catalyzes the cleavage of glutathione into 5-oxo-L-proline and a Cys-Gly dipeptide. Acts specifically on glutathione, but not on other gamma-glutamyl peptides.

AlphaFold DB , UniProt , Accession A0A087XQL7, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 189 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
1M94.5Very high95.7Very high67 Ų6724.5 Ų24.533%0.3312%0.119SC..  0146.40-177.6-177.5-70.400109.2L67 E72 K76 L108M1-L67 HydrophobicContact CB-CB 4.44Å; M1-L67 HydrophobicContact CB-CD1 4.21Å; M1-L67 HydrophobicContact CB-CG 4.4Å; M1-L67 HydrophobicContact CG-CD1 4.07Å; M1-L67 PolarHBondContact O-N 3.12Å; M1-L67 HydrophobicContact SD-CD1 3.67Å; M1-E72 HydrophobicContact CB-CB 3.87Å; M1-E72 HydrophobicContact CB-CG 3.7Å; M1-E72 HydrophobicContact CE-CB 4.02Å; M1-E72 HydrophobicContact SD-CB 4.15Å; M1-K76 HydrophobicContact CE-CD 4.42Å; M1-K76 HydrophobicContact SD-CB 4.26Å; M1-K76 HydrophobicContact SD-CD 4.33Å; M1-K76 HydrophobicContact SD-CG 4.48Å; M1-L108 HydrophobicContact CE-CD1 4.4Å; M1-L108 HydrophobicContact CG-CD1 3.74Å; M1-L108 HydrophobicContact CG-CG 4.2Å; M1-L108 HydrophobicContact SD-CD1 3.38Å; M1-L108 WeakPolarHBondContact SD-CD1 3.47Å; M1-L108 HydrophobicContact SD-CG 4.44Å
2W97.6Very high95.3Very high37 Ų3732.3 Ų32.314%0.1415%0.152CC..EExtended strand (participates in β ladder)trans-116.9147.1175.5-69.285.4000111E19 R21 A64 Y65 K66 T107 L108W2-E19 HydrophobicContact CH2-CB 4.2Å; W2-E19 HydrophobicContact CH2-CG 4.15Å; W2-R21 HydrophobicContact CH2-CG 3.92Å; W2-R21 HydrophobicContact CZ3-CB 4.37Å; W2-R21 HydrophobicContact CZ3-CG 4.03Å; W2-A64 HydrophobicContact CE3-CB 3.78Å; W2-A64 HydrophobicContact CZ3-CB 4.26Å; W2-Y65 CarbonylContact C-O 3.53Å; W2-Y65 VanDerWaalsContact CA-O 3.26Å; W2-Y65 WeakPolarHBondContact CA-O 3.37Å; W2-Y65 VanDerWaalsContact CE3-C 3.43Å; W2-K66 HydrophobicContact CD2-CB 3.92Å; W2-K66 HydrophobicContact CD2-CG 4.28Å; W2-K66 HydrophobicContact CE3-CB 3.89Å; W2-K66 VanDerWaalsContact CE3-N 3.31Å; W2-K66 HydrophobicContact CH2-CB 3.68Å; W2-K66 HydrophobicContact CH2-CD 4.5Å; W2-K66 HydrophobicContact CH2-CG 4.37Å; W2-K66 HydrophobicContact CZ2-CB 3.7Å; W2-K66 HydrophobicContact CZ2-CD 3.95Å; W2-K66 HydrophobicContact CZ2-CG 3.89Å; W2-K66 HydrophobicContact CZ3-CB 3.78Å; W2-T107 HydrophobicContact CB-CG2 3.83Å; W2-L108 WeakPolarHBondContact O-CB 3.48Å; W2-L108 PolarHBondContact O-N 2.96Å
3V97.4Very high95.1Very high1 Ų133.3 Ų33.31%0.00616%0.161CC..EExtended strand (participates in β ladder)trans-126.6132.8173.7179.70000109.9A64 Y65 L67 L79 L108 Y110V3-A64 CarbonylContact O-C 3.59Å; V3-A64 WeakPolarHBondContact O-CA 3.37Å; V3-Y65 PolarHBondContact N-O 2.92Å; V3-Y65 PolarHBondContact O-N 3.02Å; V3-L67 HydrophobicContact CG2-CD1 3.94Å; V3-L67 HydrophobicContact CG2-CD2 3.91Å; V3-L67 HydrophobicContact CG2-CG 4.06Å; V3-L79 HydrophobicContact CB-CD1 4.49Å; V3-L79 HydrophobicContact CG1-CD1 4.17Å; V3-L79 HydrophobicContact CG2-CD1 3.89Å; V3-L108 CarbonylContact C-O 3.6Å; V3-L108 WeakPolarHBondContact CA-O 3.44Å; V3-L108 HydrophobicContact CG2-CB 4.29Å; V3-L108 HydrophobicContact CG2-CD1 4.5Å; V3-Y110 HydrophobicContact CG1-CD2 4.17Å; V3-Y110 HydrophobicContact CG1-CE2 4.02Å
4F98Very high94.7Very high3 Ų336.4 Ų36.41%0.01318%0.179CC..EExtended strand (participates in β ladder)trans-94.2125.8178.8-172.2-108.1000111.5Y6 I25 V60 F94 T107 L108 L109F4-Y6 HydrophobicContact CD1-CD1 4.31Å; F4-I25 HydrophobicContact CD1-CD1 3.84Å; F4-I25 HydrophobicContact CD1-CG1 4.29Å; F4-I25 HydrophobicContact CD1-CG2 4.06Å; F4-I25 HydrophobicContact CD2-CG2 4.05Å; F4-I25 HydrophobicContact CE1-CB 4.44Å; F4-I25 HydrophobicContact CE1-CD1 3.6Å; F4-I25 HydrophobicContact CE1-CG1 3.67Å; F4-I25 HydrophobicContact CE1-CG2 3.97Å; F4-I25 HydrophobicContact CE2-CG2 3.99Å; F4-I25 HydrophobicContact CG-CG2 4.08Å; F4-I25 HydrophobicContact CZ-CB 4.49Å; F4-I25 HydrophobicContact CZ-CD1 4.41Å; F4-I25 HydrophobicContact CZ-CG1 4.01Å; F4-I25 HydrophobicContact CZ-CG2 3.94Å; F4-V60 HydrophobicContact CE1-CG1 4.35Å; F4-V60 WeakPolarHBondContact CZ-O 3.29Å; F4-F94 AromaticContact CD2-CD2 3.71Å; F4-F94 HydrophobicContact CD2-CD2 3.71Å; F4-F94 HydrophobicContact CD2-CE2 4.05Å; F4-F94 AromaticContact CE2-CD2 3.75Å; F4-F94 HydrophobicContact CE2-CD2 3.75Å; F4-F94 AromaticContact CE2-CE2 3.84Å; F4-F94 HydrophobicContact CE2-CE2 3.84Å; F4-T107 HydrophobicContact CB-CG2 3.65Å; F4-T107 VanDerWaalsContact N-CG2 3.31Å; F4-L108 PolarHBondContact N-O 2.95Å; F4-L109 HydrophobicContact CB-CD1 4.49Å; F4-L109 HydrophobicContact CD1-CD1 3.99Å
5G96.9Very high94.6Very high1 Ų134.7 Ų34.71%0.0117%0.17CC..EExtended strand (participates in β ladder)trans-102.2120.5172.400000111.8I10 G62 V63G5-I10 WeakPolarHBondContact O-CG1 3.4Å; G5-G62 VanDerWaalsContact O-CA 3.27Å; G5-G62 WeakPolarHBondContact O-CA 3.48Å; G5-V63 PolarHBondContact N-O 3.23Å; G5-V63 PolarHBondContact O-N 3.49Å
6Y96Very high94.6Very high18 Ų1836.9 Ų36.97%0.07119%0.188CC..SBendtrans-116.1-6.8175.861.7-91.2000114.1F4 R30 V50 L52 Y87 L109 Y110F4-Y6 HydrophobicContact CD1-CD1 4.31Å; Y6-R30 VanDerWaalsContact O-CD 3.23Å; Y6-R30 WeakPolarHBondContact O-CD 3.42Å; Y6-R30 PolarHBondContact O-NH1 3.13Å; Y6-V50 HydrophobicContact CD2-CG2 3.74Å; Y6-V50 HydrophobicContact CE2-CG2 3.88Å; Y6-L52 HydrophobicContact CD1-CD1 3.8Å; Y6-L52 HydrophobicContact CD1-CD2 4.39Å; Y6-L52 HydrophobicContact CD1-CG 4.01Å; Y6-L52 HydrophobicContact CD2-CD1 4.38Å; Y6-L52 HydrophobicContact CD2-CD2 3.51Å; Y6-L52 HydrophobicContact CD2-CG 3.76Å; Y6-L52 HydrophobicContact CE1-CD1 4.02Å; Y6-L52 HydrophobicContact CE1-CG 4.02Å; Y6-L52 HydrophobicContact CE2-CD2 3.94Å; Y6-L52 HydrophobicContact CE2-CG 3.77Å; Y6-L52 HydrophobicContact CG-CD1 3.98Å; Y6-L52 HydrophobicContact CG-CD2 3.76Å; Y6-L52 HydrophobicContact CG-CG 3.88Å; Y6-Y87 WeakPolarHBondContact OH-CE1 3.29Å; Y6-L109 HydrophobicContact CD1-CD1 3.61Å; Y6-L109 HydrophobicContact CE1-CD1 3.59Å; Y6-Y110 WeakPolarHBondContact CE1-O 3.06Å; Y6-Y110 PolarHBondContact OH-O 3Å
7G95Very high94.7Very high8 Ų840.4 Ų40.48%0.08220%0.199CC..SBendtrans-120.2-125.417900000111.9L9 I10 W11G7-L9 PolarHBondContact O-N 3.34Å; G7-L9 VanDerWaalsContact O-N 3.12Å; G7-I10 WeakPolarHBondContact O-CG1 3.34Å; G7-I10 PolarHBondContact O-N 3.15Å; G7-W11 WeakPolarHBondContact O-CZ3 3.44Å
8S92.9Very high94.9Very high32 Ų3243.3 Ų43.322%0.22421%0.212CC..G310 helixtrans-54.9-31.7179.651.90000114I10 W11 K12 R82S8-I10 PolarHBondContact O-N 2.92Å; S8-I10 VanDerWaalsContact O-N 3.09Å; S8-W11 VanDerWaalsContact CA-CH2 3.49Å; S8-W11 PolarHBondContact O-N 3.25Å; S8-W11 VanDerWaalsContact O-N 3.14Å; S8-K12 PolarHBondContact O-N 3.33Å; S8-R82 PolarHBondContact OG-NH2 3.44Å; S8-R82 VanDerWaalsContact OG-NH2 3.15Å
9L94.2Very high94.9Very high15 Ų1544.3 Ų44.38%0.07922%0.216CC..G310 helixtrans-61.2-16.8178.7-66.4-175.7000114.2G7 W11 K12 V13 F15 Y65G7-L9 PolarHBondContact O-N 3.34Å; G7-L9 VanDerWaalsContact O-N 3.12Å; L9-W11 VanDerWaalsContact C-N 3.32Å; L9-W11 PolarHBondContact O-N 3Å; L9-K12 WeakPolarHBondContact CA-O 3.49Å; L9-V13 WeakPolarHBondContact O-CG2 3.42Å; L9-F15 HydrophobicContact CD1-CE1 4.29Å; L9-F15 HydrophobicContact CD2-CE1 3.68Å; L9-F15 HydrophobicContact CD2-CZ 4.49Å; L9-Y65 WeakPolarHBondContact O-CE2 3.49Å; L9-Y65 PolarHBondContact O-OH 2.85Å
10I96.2Very high95Very high14 Ų1448.1 Ų48.17%0.07223%0.231CC..G310 helixtrans-66.9-35.4176.1-59.2176.4000111.1G5 G7 S8 V63 L149 A152 V153 I156G5-I10 WeakPolarHBondContact O-CG1 3.4Å; G7-I10 WeakPolarHBondContact O-CG1 3.34Å; G7-I10 PolarHBondContact O-N 3.15Å; S8-I10 PolarHBondContact O-N 2.92Å; S8-I10 VanDerWaalsContact O-N 3.09Å; I10-V63 HydrophobicContact CG2-CG2 4.05Å; I10-L149 HydrophobicContact CD1-CD1 3.86Å; I10-A152 HydrophobicContact CB-CB 4.25Å; I10-A152 HydrophobicContact CG2-CB 3.6Å; I10-V153 HydrophobicContact CD1-CG2 4.06Å; I10-I156 HydrophobicContact CD1-CD1 4.18Å; I10-I156 HydrophobicContact CG2-CD1 3.87Å
11W93.6Very high95.1Very high74 Ų7448.1 Ų48.128%0.2823%0.229SC..THydrogen-bonded Turntrans-118.2-22.7-177.677.792.8000114.4G7 S8 L9 Y145 Q148 L149 A152G7-W11 WeakPolarHBondContact O-CZ3 3.44Å; S8-W11 VanDerWaalsContact CA-CH2 3.49Å; S8-W11 PolarHBondContact O-N 3.25Å; S8-W11 VanDerWaalsContact O-N 3.14Å; L9-W11 VanDerWaalsContact C-N 3.32Å; L9-W11 PolarHBondContact O-N 3Å; W11-Y145 AromaticContact CH2-CD2 3.6Å; W11-Y145 HydrophobicContact CH2-CD2 3.6Å; W11-Y145 AromaticContact CH2-CE2 3.68Å; W11-Y145 HydrophobicContact CH2-CE2 3.68Å; W11-Y145 HydrophobicContact CH2-CG 4.22Å; W11-Y145 HydrophobicContact CZ2-CD2 4.03Å; W11-Y145 HydrophobicContact CZ2-CE2 4.4Å; W11-Q148 HydrophobicContact CD2-CB 3.97Å; W11-Q148 VanDerWaalsContact CE2-OE1 3.25Å; W11-Q148 HydrophobicContact CE3-CB 4.42Å; W11-Q148 HydrophobicContact CG-CB 4.38Å; W11-Q148 HydrophobicContact CH2-CB 4.17Å; W11-Q148 HydrophobicContact CZ2-CB 3.73Å; W11-L149 HydrophobicContact CE3-CB 4.48Å; W11-L149 HydrophobicContact CH2-CB 4.12Å; W11-L149 HydrophobicContact CZ3-CB 3.61Å; W11-L149 HydrophobicContact CZ3-CD1 3.93Å; W11-L149 HydrophobicContact CZ3-CG 4.32Å; W11-A152 HydrophobicContact CB-CB 4.09Å; W11-A152 HydrophobicContact CE3-CB 4.4Å
12K90.6Very high95.2Very high118 Ų11847 Ų4751%0.51323%0.226SC..  trans-128.5110.2-176.6-174.1179.4179.6-177.30110.6S8 L9S8-K12 PolarHBondContact O-N 3.33Å; L9-K12 WeakPolarHBondContact CA-O 3.49Å
13V93.3Very high95.2Very high45 Ų4545.2 Ų45.227%0.27322%0.219SC..  trans-118.2134.6177.8-177.40000108.7L9 F15 Y17 Y65L9-V13 WeakPolarHBondContact O-CG2 3.42Å; V13-F15 HydrophobicContact CG1-CD1 3.88Å; V13-F15 HydrophobicContact CG1-CD2 4.06Å; V13-F15 HydrophobicContact CG1-CE1 3.77Å; V13-F15 HydrophobicContact CG1-CE2 3.93Å; V13-F15 HydrophobicContact CG1-CG 4.04Å; V13-F15 HydrophobicContact CG1-CZ 3.78Å; V13-F15 WeakPolarHBondContact CG1-O 3.2Å; V13-Y17 HydrophobicContact CB-CE1 4.48Å; V13-Y17 HydrophobicContact CG1-CD1 3.92Å; V13-Y17 HydrophobicContact CG1-CE1 4.08Å; V13-Y65 HydrophobicContact CG2-CD1 4.42Å; V13-Y65 HydrophobicContact CG2-CE1 3.61Å; V13-Y65 HydrophobicContact CG2-CE2 4.16Å; V13-Y65 VanDerWaalsContact CG2-CZ 3.47Å; V13-Y65 WeakPolarHBondContact CG2-OH 3.08Å
14D89.6Confident95.1Very high76 Ų7647.2 Ų47.241%0.40623%0.227SC..  trans-12616.6-17755.52.1000112.8Y78 R82D14-Y78 VanDerWaalsContact CG-OH 3.24Å; D14-Y78 PolarHBondContact OD2-OH 3.22Å; D14-R82 IonicContact OD1-CZ 3.55Å; D14-R82 IonicContact OD1-NH1 2.7Å; D14-R82 PolarHBondContact OD1-NH1 3.1Å; D14-R82 IonicContact OD2-CZ 3.15Å; D14-R82 IonicContact OD2-NH1 2.77Å; D14-R82 PolarHBondContact OD2-NH1 2.81Å; D14-R82 VanDerWaalsContact OD2-NH1 3.1Å
15F92.8Very high95.1Very high12 Ų1247.1 Ų47.15%0.05323%0.226CC..SBendtrans-127.5153.2175.758.6-97.2000111L9 V13 Y65 L67 V75 Y78 L79L9-F15 HydrophobicContact CD1-CE1 4.29Å; L9-F15 HydrophobicContact CD2-CE1 3.68Å; L9-F15 HydrophobicContact CD2-CZ 4.49Å; V13-F15 HydrophobicContact CG1-CD1 3.88Å; V13-F15 HydrophobicContact CG1-CD2 4.06Å; V13-F15 HydrophobicContact CG1-CE1 3.77Å; V13-F15 HydrophobicContact CG1-CE2 3.93Å; V13-F15 HydrophobicContact CG1-CG 4.04Å; V13-F15 HydrophobicContact CG1-CZ 3.78Å; V13-F15 WeakPolarHBondContact CG1-O 3.2Å; F15-Y65 HydrophobicContact CE2-CG 4.3Å; F15-Y65 HydrophobicContact CZ-CD2 4.38Å; F15-Y65 HydrophobicContact CZ-CG 4.25Å; F15-L67 HydrophobicContact CD2-CD2 4.19Å; F15-L67 HydrophobicContact CE2-CD2 3.96Å; F15-V75 HydrophobicContact CB-CG1 3.92Å; F15-V75 HydrophobicContact CD2-CG1 3.91Å; F15-V75 HydrophobicContact CG-CG1 4.11Å; F15-Y78 HydrophobicContact CB-CD1 4.18Å; F15-Y78 HydrophobicContact CB-CE1 4.22Å; F15-L79 HydrophobicContact CD1-CD2 3.65Å; F15-L79 HydrophobicContact CD1-CG 4.41Å; F15-L79 HydrophobicContact CE1-CD1 4.49Å; F15-L79 HydrophobicContact CE1-CD2 3.7Å; F15-L79 HydrophobicContact CG-CD2 4.45Å
16P94.7Very high95.1Very high69 Ų6952.5 Ų52.545%0.44825%0.25SC..  trans-69.3143.3178.129.6-35.3000111.1P68 V75P16-P68 HydrophobicContact CB-CG 3.88Å; P16-P68 HydrophobicContact CG-CG 4.08Å; P16-P68 VanDerWaalsContact O-CD 3.27Å; P16-P68 WeakPolarHBondContact O-CD 3.38Å; P16-V75 HydrophobicContact CG-CG2 3.77Å
17Y96.8Very high95.1Very high97 Ų9752.9 Ų52.938%0.3826%0.258SS..  trans-145.2149.9174.366.2-93.8000110.3V13 K20 Y65 K66V13-Y17 HydrophobicContact CB-CE1 4.48Å; V13-Y17 HydrophobicContact CG1-CD1 3.92Å; V13-Y17 HydrophobicContact CG1-CE1 4.08Å; Y17-K20 HydrophobicContact CD2-CB 4.36Å; Y17-K20 HydrophobicContact CE2-CB 4.06Å; Y17-K20 HydrophobicContact CE2-CD 4.31Å; Y17-K20 HydrophobicContact CE2-CG 4.25Å; Y17-Y65 AromaticContact CD1-CD1 3.81Å; Y17-Y65 HydrophobicContact CD1-CD1 3.81Å; Y17-Y65 HydrophobicContact CD1-CE1 4.25Å; Y17-Y65 HydrophobicContact CD2-CD1 4.02Å; Y17-Y65 HydrophobicContact CE1-CD1 4.11Å; Y17-Y65 HydrophobicContact CE1-CE1 4.09Å; Y17-Y65 HydrophobicContact CE2-CD1 4.33Å; Y17-Y65 AromaticContact CG-CD1 3.76Å; Y17-Y65 HydrophobicContact CG-CD1 3.76Å; Y17-K66 CarbonylContact C-O 3.54Å; Y17-K66 VanDerWaalsContact CA-O 3.32Å; Y17-K66 WeakPolarHBondContact CA-O 3.31Å; Y17-K66 WeakPolarHBondContact CB-O 3.29Å
18E97.4Very high95.2Very high93 Ų9353.4 Ų53.444%0.43526%0.259SS..SBendtrans-84.1-38.8176.5-80.2174.7-173.100112.3K66 P68 T69E18-K66 HydrophobicContact CB-CB 4.47Å; E18-K66 HydrophobicContact CB-CD 4.25Å; E18-K66 PolarHBondContact N-O 2.99Å; E18-K66 WeakPolarHBondContact OE2-CD 3.27Å; E18-K66 WeakPolarHBondContact OE2-CE 3.43Å; E18-K66 IonicContact OE2-NZ 2.74Å; E18-K66 PolarHBondContact OE2-NZ 3.15Å; E18-P68 HydrophobicContact CG-CB 4.4Å; E18-T69 VanDerWaalsContact OE1-CB 3.29Å; E18-T69 WeakPolarHBondContact OE1-CB 3.46Å; E18-T69 PolarHBondContact OE1-N 3.41Å; E18-T69 PolarHBondContact OE1-OG1 2.97Å; E18-T69 PolarHBondContact OE2-OG1 2.82Å
19E96.2Very high95.4Very high61 Ų6152.5 Ų52.529%0.28525%0.252SS..EExtended strand (participates in β ladder)trans-148.2149-171.2-169-176.8168.900109.5W2 R21 Y65 K66W2-E19 HydrophobicContact CH2-CB 4.2Å; W2-E19 HydrophobicContact CH2-CG 4.15Å; E19-R21 VanDerWaalsContact CD-NH2 3.33Å; E19-R21 IonicContact OE1-CZ 2.67Å; E19-R21 IonicContact OE1-NE 3.96Å; E19-R21 PolarHBondContact OE1-NE 2.75Å; E19-R21 IonicContact OE1-NH2 3.68Å; E19-R21 PolarHBondContact OE1-NH2 3.38Å; E19-R21 IonicContact OE2-CZ 2.88Å; E19-R21 IonicContact OE2-NE 3.25Å; E19-R21 IonicContact OE2-NH2 2.78Å; E19-R21 PolarHBondContact OE2-NH2 2.75Å; E19-R21 VanDerWaalsContact OE2-NH2 3.12Å; E19-Y65 CarbonylContact O-C 3.52Å; E19-Y65 WeakPolarHBondContact O-CA 3.26Å; E19-K66 HydrophobicContact CB-CB 3.87Å; E19-K66 HydrophobicContact CB-CD 4.29Å; E19-K66 PolarHBondContact O-N 3.42Å
20K96.5Very high95.5Very high121 Ų12152 Ų5253%0.52625%0.249SC..EExtended strand (participates in β ladder)trans-129.5143168.472.9178.4-177.3179.20110.7Y17 V63 A64 Y65Y17-K20 HydrophobicContact CD2-CB 4.36Å; Y17-K20 HydrophobicContact CE2-CB 4.06Å; Y17-K20 HydrophobicContact CE2-CD 4.31Å; Y17-K20 HydrophobicContact CE2-CG 4.25Å; K20-V63 HydrophobicContact CB-CG1 3.9Å; K20-V63 HydrophobicContact CD-CG1 4.41Å; K20-V63 HydrophobicContact CG-CG1 4.44Å; K20-A64 CarbonylContact C-O 3.37Å; K20-A64 VanDerWaalsContact CA-O 3.25Å; K20-A64 WeakPolarHBondContact CA-O 3.25Å; K20-Y65 HydrophobicContact CB-CD1 3.65Å; K20-Y65 HydrophobicContact CB-CE1 3.63Å; K20-Y65 HydrophobicContact CB-CG 4.47Å; K20-Y65 HydrophobicContact CD-CE1 3.91Å; K20-Y65 HydrophobicContact CG-CE1 4.42Å
21R97Very high95.5Very high49 Ų4953.8 Ų53.819%0.18526%0.255CS..EExtended strand (participates in β ladder)trans-131.3132.1179-65.9-176.7-176.8166.96.7110.7W2 E19 V63 A64 F94W2-R21 HydrophobicContact CH2-CG 3.92Å; W2-R21 HydrophobicContact CZ3-CB 4.37Å; W2-R21 HydrophobicContact CZ3-CG 4.03Å; E19-R21 VanDerWaalsContact CD-NH2 3.33Å; E19-R21 IonicContact OE1-CZ 2.67Å; E19-R21 IonicContact OE1-NE 3.96Å; E19-R21 PolarHBondContact OE1-NE 2.75Å; E19-R21 IonicContact OE1-NH2 3.68Å; E19-R21 PolarHBondContact OE1-NH2 3.38Å; E19-R21 IonicContact OE2-CZ 2.88Å; E19-R21 IonicContact OE2-NE 3.25Å; E19-R21 IonicContact OE2-NH2 2.78Å; E19-R21 PolarHBondContact OE2-NH2 2.75Å; E19-R21 VanDerWaalsContact OE2-NH2 3.12Å; R21-V63 CarbonylContact O-C 3.54Å; R21-V63 WeakPolarHBondContact O-CA 3.44Å; R21-A64 PolarHBondContact N-O 2.83Å; R21-A64 PolarHBondContact O-N 2.81Å; R21-F94 HydrophobicContact CB-CE1 3.95Å; R21-F94 HydrophobicContact CB-CZ 4.04Å; R21-F94 WeakPolarHBondContact O-CZ 3.48Å
22V96.7Very high95.7Very high43 Ų4350.3 Ų50.326%0.26124%0.242SC..EExtended strand (participates in β ladder)trans-78.1141.3169.1172.60000109.1W61 V63 R97 I156V22-W61 HydrophobicContact CG1-CE3 4.11Å; V22-W61 HydrophobicContact CG1-CZ3 4.05Å; V22-V63 HydrophobicContact CG2-CG2 4.37Å; V22-R97 HydrophobicContact CG1-CB 4.47Å; V22-R97 WeakPolarHBondContact O-CB 3.32Å; V22-R97 PolarHBondContact O-N 2.67Å; V22-I156 HydrophobicContact CG1-CB 3.69Å; V22-I156 HydrophobicContact CG1-CG2 4.24Å; V22-I156 WeakPolarHBondContact CG1-O 3.38Å; V22-I156 HydrophobicContact CG2-CB 4.23Å; V22-I156 HydrophobicContact CG2-CG2 3.82Å
23G96.5Very high96Very high0 Ų046.7 Ų46.70%023%0.225CC..EExtended strand (participates in β ladder)trans175.7-157177.100000110.8W61 G62 F94 Y95G23-W61 WeakPolarHBondContact O-CA 3.44Å; G23-G62 PolarHBondContact N-O 3.3Å; G23-G62 PolarHBondContact O-N 2.91Å; G23-G62 VanDerWaalsContact O-O 3.08Å; G23-F94 VanDerWaalsContact CA-CE2 3.47Å; G23-Y95 CarbonylContact C-O 3.57Å; G23-Y95 WeakPolarHBondContact CA-O 3.36Å
24Y96.9Very high96Very high43 Ų4344.7 Ų44.717%0.16921%0.213CC..EExtended strand (participates in β ladder)trans-143.3164.3-175.461.7-88.7000112.8K26 C59 V60 W61 Y95Y24-K26 HydrophobicContact CD2-CG 4.22Å; Y24-K26 HydrophobicContact CE2-CD 4.5Å; Y24-K26 HydrophobicContact CE2-CG 4.07Å; Y24-C59 VanDerWaalsContact CD2-SG 3.51Å; Y24-V60 CarbonylContact C-O 3.53Å; Y24-V60 WeakPolarHBondContact CA-O 3.49Å; Y24-V60 WeakPolarHBondContact CB-O 3.35Å; Y24-W61 HydrophobicContact CD1-CD2 4.4Å; Y24-W61 AromaticContact CD1-CE2 3.86Å; Y24-W61 AromaticContact CD1-CH2 3.88Å; Y24-W61 HydrophobicContact CD1-CH2 3.88Å; Y24-W61 AromaticContact CD1-CZ2 3.58Å; Y24-W61 HydrophobicContact CD1-CZ2 3.58Å; Y24-W61 HydrophobicContact CD1-CZ3 4.39Å; Y24-W61 HydrophobicContact CE1-CH2 4.43Å; Y24-W61 HydrophobicContact CE1-CZ2 4.17Å; Y24-W61 HydrophobicContact CG-CZ2 4.39Å; Y24-Y95 HydrophobicContact CD2-CD2 4.13Å; Y24-Y95 HydrophobicContact CD2-CG 4.31Å; Y24-Y95 AromaticContact CE2-CD2 3.81Å; Y24-Y95 HydrophobicContact CE2-CD2 3.81Å; Y24-Y95 AromaticContact CE2-CG 3.7Å; Y24-Y95 HydrophobicContact CE2-CG 3.7Å; Y24-Y95 VanDerWaalsContact CZ-CB 3.42Å; Y24-Y95 AromaticContact CZ-CG 3.95Å; Y24-Y95 PolarHBondContact N-O 3.47Å; Y24-Y95 PolarHBondContact O-N 2.89Å
25I97.6Very high96.3Very high0 Ų041.3 Ų41.30%020%0.195CC..EExtended strand (participates in β ladder)trans-118.8156.7167.462.5171.5000108.9F4 F28 L52 C59 V60 V92 L109F4-I25 HydrophobicContact CD1-CD1 3.84Å; F4-I25 HydrophobicContact CD1-CG1 4.29Å; F4-I25 HydrophobicContact CD1-CG2 4.06Å; F4-I25 HydrophobicContact CD2-CG2 4.05Å; F4-I25 HydrophobicContact CE1-CB 4.44Å; F4-I25 HydrophobicContact CE1-CD1 3.6Å; F4-I25 HydrophobicContact CE1-CG1 3.67Å; F4-I25 HydrophobicContact CE1-CG2 3.97Å; F4-I25 HydrophobicContact CE2-CG2 3.99Å; F4-I25 HydrophobicContact CG-CG2 4.08Å; F4-I25 HydrophobicContact CZ-CB 4.49Å; F4-I25 HydrophobicContact CZ-CD1 4.41Å; F4-I25 HydrophobicContact CZ-CG1 4.01Å; F4-I25 HydrophobicContact CZ-CG2 3.94Å; I25-F28 HydrophobicContact CD1-CB 4.5Å; I25-F28 HydrophobicContact CD1-CD2 3.82Å; I25-F28 HydrophobicContact CD1-CE2 4.5Å; I25-F28 HydrophobicContact CD1-CG 4.38Å; I25-F28 HydrophobicContact CG1-CD2 4.39Å; I25-L52 HydrophobicContact CD1-CD1 3.73Å; I25-C59 WeakPolarHBondContact O-CA 3.19Å; I25-V60 HydrophobicContact CD1-CB 4.46Å; I25-V60 HydrophobicContact CG1-CB 3.91Å; I25-V60 PolarHBondContact N-O 2.89Å; I25-V60 PolarHBondContact O-N 3.33Å; I25-V92 HydrophobicContact CB-CG2 4.44Å; I25-V92 HydrophobicContact CG2-CG2 3.79Å; I25-L109 HydrophobicContact CD1-CD1 4.37Å; I25-L109 HydrophobicContact CD1-CD2 3.91Å
26K96.8Very high96.3Very high115 Ų11540.9 Ų40.950%0.519%0.194SC..EExtended strand (participates in β ladder)trans-112.5161.3178.9-60.4-175.3-179-171.80110.8Y24 F28 G58 Y95Y24-K26 HydrophobicContact CD2-CG 4.22Å; Y24-K26 HydrophobicContact CE2-CD 4.5Å; Y24-K26 HydrophobicContact CE2-CG 4.07Å; K26-F28 VanDerWaalsContact O-CD2 3.26Å; K26-F28 WeakPolarHBondContact O-CD2 3.18Å; K26-G58 CarbonylContact C-O 2.89Å; K26-G58 WeakPolarHBondContact CA-O 3.42Å; K26-Y95 HydrophobicContact CB-CE2 4.49Å; K26-Y95 HydrophobicContact CD-CE2 3.94Å; K26-Y95 HydrophobicContact CG-CD2 4.2Å; K26-Y95 HydrophobicContact CG-CE2 3.89Å
27G96.5Very high96.3Very high25 Ų2539.5 Ų39.526%0.25818%0.184SC..EExtended strand (participates in β ladder)trans8610177.200000113.7D55 G58G27-D55 CarbonylContact C-O 3.55Å; G27-D55 WeakPolarHBondContact CA-O 3.48Å; G27-D55 PolarHBondContact O-N 3.47Å; G27-G58 PolarHBondContact N-O 2.84Å
28F96.7Very high96Very high20 Ų2039 Ų399%0.08819%0.188CC..EExtended strand (participates in β ladder)trans-140.5154.7-176.4-61.4-80.3000112.2I25 K26 L52 I53 E54 D55 G58 C59 V60 I90 V92 L109 I111I25-F28 HydrophobicContact CD1-CB 4.5Å; I25-F28 HydrophobicContact CD1-CD2 3.82Å; I25-F28 HydrophobicContact CD1-CE2 4.5Å; I25-F28 HydrophobicContact CD1-CG 4.38Å; I25-F28 HydrophobicContact CG1-CD2 4.39Å; K26-F28 VanDerWaalsContact O-CD2 3.26Å; K26-F28 WeakPolarHBondContact O-CD2 3.18Å; F28-L52 HydrophobicContact CB-CB 4.28Å; F28-L52 HydrophobicContact CB-CD1 4.21Å; F28-L52 HydrophobicContact CD1-CB 4.13Å; F28-L52 HydrophobicContact CG-CB 4.45Å; F28-L52 HydrophobicContact CG-CD1 4.29Å; F28-I53 CarbonylContact C-O 3.5Å; F28-I53 VanDerWaalsContact CA-O 3.26Å; F28-I53 WeakPolarHBondContact CA-O 3.24Å; F28-E54 HydrophobicContact CE1-CG 4.2Å; F28-D55 PolarHBondContact N-O 3.43Å; F28-G58 CarbonylContact O-C 3Å; F28-G58 WeakPolarHBondContact O-CA 3.3Å; F28-C59 PolarHBondContact O-N 3.26Å; F28-V60 HydrophobicContact CB-CG2 3.96Å; F28-V60 VanDerWaalsContact O-CG2 3.27Å; F28-V60 WeakPolarHBondContact O-CG2 3.26Å; F28-I90 HydrophobicContact CE1-CD1 4.39Å; F28-I90 HydrophobicContact CZ-CD1 3.8Å; F28-V92 HydrophobicContact CE2-CG1 3.81Å; F28-V92 HydrophobicContact CZ-CG1 4.25Å; F28-L109 HydrophobicContact CE2-CD2 4.25Å; F28-L109 HydrophobicContact CZ-CD2 4.31Å; F28-I111 HydrophobicContact CD1-CD1 3.83Å; F28-I111 HydrophobicContact CE1-CD1 3.57Å
29S96Very high95.7Very high12 Ų1238.7 Ų38.78%0.08419%0.187CC..EExtended strand (participates in β ladder)trans-126.9133.5173.1-115.80000109.5R31 L52 I53 D55S29-R31 VanDerWaalsContact CB-CZ 3.5Å; S29-R31 VanDerWaalsContact CB-NH1 3.31Å; S29-R31 VanDerWaalsContact CB-NH2 3.35Å; S29-R31 PolarHBondContact OG-NH1 3.37Å; S29-R31 VanDerWaalsContact OG-NH1 3.14Å; S29-R31 PolarHBondContact OG-NH2 3.19Å; S29-L52 WeakPolarHBondContact O-CA 3.26Å; S29-I53 PolarHBondContact N-O 2.69Å; S29-I53 PolarHBondContact O-N 3.12Å; S29-D55 VanDerWaalsContact CB-OD2 3.28Å; S29-D55 WeakPolarHBondContact CB-OD2 3.36Å; S29-D55 PolarHBondContact OG-OD2 3.03Å
30R96.8Very high95.7Very high6 Ų636.7 Ų36.72%0.02318%0.176CC..EExtended strand (participates in β ladder)trans-81.3129177.6177162.845.7-146.1-15.4110.9Y6 V50 L52 V60 W61 D162Y6-R30 VanDerWaalsContact O-CD 3.23Å; Y6-R30 WeakPolarHBondContact O-CD 3.42Å; Y6-R30 PolarHBondContact O-NH1 3.13Å; R30-V50 HydrophobicContact CG-CB 3.84Å; R30-V50 HydrophobicContact CG-CG1 3.85Å; R30-V50 HydrophobicContact CG-CG2 4.21Å; R30-L52 HydrophobicContact CB-CD2 3.96Å; R30-L52 HydrophobicContact CG-CD2 4.46Å; R30-V60 HydrophobicContact CB-CG1 4.25Å; R30-V60 HydrophobicContact CB-CG2 4.37Å; R30-W61 PolarHBondContact NH1-O 2.93Å; R30-W61 PolarHBondContact NH2-O 2.83Å; R30-D162 IonicContact CZ-OD2 3.96Å; R30-D162 VanDerWaalsContact CZ-OD2 3.25Å; R30-D162 IonicContact NE-OD2 2.73Å; R30-D162 PolarHBondContact NE-OD2 2.74Å; R30-D162 IonicContact NH2-OD2 3.1Å; R30-D162 PolarHBondContact NH2-OD2 2.98Å
31R97Very high95.8Very high51 Ų5130.9 Ų30.919%0.19215%0.151CC..EExtended strand (participates in β ladder)trans-140.9142.9-177-63.4-64-179.4-86.1-6.9112.7S29 W33 V50 T51 I53S29-R31 VanDerWaalsContact CB-CZ 3.5Å; S29-R31 VanDerWaalsContact CB-NH1 3.31Å; S29-R31 VanDerWaalsContact CB-NH2 3.35Å; S29-R31 PolarHBondContact OG-NH1 3.37Å; S29-R31 VanDerWaalsContact OG-NH1 3.14Å; S29-R31 PolarHBondContact OG-NH2 3.19Å; R31-W33 HydrophobicContact CB-CB 4.3Å; R31-W33 HydrophobicContact CB-CD2 3.5Å; R31-W33 HydrophobicContact CB-CE3 4.04Å; R31-W33 HydrophobicContact CB-CG 3.63Å; R31-W33 HydrophobicContact CB-CZ2 4.23Å; R31-W33 HydrophobicContact CG-CD2 3.89Å; R31-W33 HydrophobicContact CG-CE3 4.13Å; R31-W33 HydrophobicContact CG-CH2 4.01Å; R31-W33 HydrophobicContact CG-CZ2 3.76Å; R31-W33 HydrophobicContact CG-CZ3 4.19Å; R31-W33 PolarHBondContact O-N 3.27Å; R31-V50 CarbonylContact O-C 3.54Å; R31-V50 VanDerWaalsContact O-CA 3.25Å; R31-V50 WeakPolarHBondContact O-CA 3.39Å; R31-T51 PolarHBondContact N-O 2.8Å; R31-T51 PolarHBondContact O-N 2.91Å; R31-I53 HydrophobicContact CG-CG1 3.7Å
32F97.5Very high95.7Very high0 Ų031.5 Ų31.50%016%0.16CC..EExtended strand (participates in β ladder)trans-79.152.4173.4-78.5-104.1000111.7R48 V49 V50 I128 I132 Y145 L146 L149 H164 L165 L168F32-R48 HydrophobicContact CB-CB 4.5Å; F32-R48 HydrophobicContact CD1-CB 4.48Å; F32-R48 WeakPolarHBondContact O-CD 3.49Å; F32-R48 PolarHBondContact O-NH1 3.1Å; F32-V49 CarbonylContact C-O 3.08Å; F32-V49 WeakPolarHBondContact CA-O 3.38Å; F32-V50 HydrophobicContact CD1-CG1 4.23Å; F32-V50 HydrophobicContact CD2-CG1 3.68Å; F32-V50 HydrophobicContact CE1-CG1 4.05Å; F32-V50 HydrophobicContact CE2-CG1 3.46Å; F32-V50 VanDerWaalsContact CE2-CG1 3.46Å; F32-V50 HydrophobicContact CG-CG1 4.06Å; F32-V50 HydrophobicContact CZ-CG1 3.66Å; F32-I128 HydrophobicContact CB-CG2 3.89Å; F32-I132 HydrophobicContact CD1-CD1 3.87Å; F32-I132 HydrophobicContact CE1-CD1 4.23Å; F32-I132 HydrophobicContact CG-CD1 4.5Å; F32-Y145 AromaticContact CE1-CD1 3.92Å; F32-Y145 HydrophobicContact CE1-CD1 3.92Å; F32-Y145 AromaticContact CE1-CE1 3.81Å; F32-Y145 HydrophobicContact CE1-CE1 3.81Å; F32-Y145 HydrophobicContact CZ-CE1 4.29Å; F32-L146 HydrophobicContact CE1-CB 4.41Å; F32-L146 HydrophobicContact CE1-CD1 3.91Å; F32-L146 HydrophobicContact CE2-CD1 3.96Å; F32-L146 HydrophobicContact CZ-CD1 3.39Å; F32-L149 HydrophobicContact CE2-CD2 4.29Å; F32-L149 HydrophobicContact CZ-CD2 3.9Å; F32-H164 AromaticContact CD2-CD2 3.84Å; F32-H164 AromaticContact CD2-NE2 3.8Å; F32-H164 PolarHBondContact N-NE2 3.38Å; F32-L165 HydrophobicContact CE2-CD1 3.57Å; F32-L165 HydrophobicContact CZ-CD1 3.75Å; F32-L168 HydrophobicContact CB-CD1 3.74Å; F32-L168 HydrophobicContact CD1-CD1 4.44Å; F32-L168 HydrophobicContact CD2-CD1 3.38Å; F32-L168 HydrophobicContact CE2-CD1 4.06Å; F32-L168 HydrophobicContact CG-CD1 3.61Å
33W96.1Very high95.7Very high43 Ų4334.6 Ų34.616%0.16318%0.181CC..EExtended strand (participates in β ladder)trans-105.42.1-174.5-61.5-8.9000113.1R31 T51 I53 Y119 L120 G121 P122 H164R31-W33 HydrophobicContact CB-CB 4.3Å; R31-W33 HydrophobicContact CB-CD2 3.5Å; R31-W33 HydrophobicContact CB-CE3 4.04Å; R31-W33 HydrophobicContact CB-CG 3.63Å; R31-W33 HydrophobicContact CB-CZ2 4.23Å; R31-W33 HydrophobicContact CG-CD2 3.89Å; R31-W33 HydrophobicContact CG-CE3 4.13Å; R31-W33 HydrophobicContact CG-CH2 4.01Å; R31-W33 HydrophobicContact CG-CZ2 3.76Å; R31-W33 HydrophobicContact CG-CZ3 4.19Å; R31-W33 PolarHBondContact O-N 3.27Å; W33-T51 HydrophobicContact CB-CG2 4.2Å; W33-I53 HydrophobicContact CE3-CG1 4.45Å; W33-I53 HydrophobicContact CE3-CG2 3.6Å; W33-I53 HydrophobicContact CH2-CG1 4.4Å; W33-I53 HydrophobicContact CZ3-CB 4.28Å; W33-I53 HydrophobicContact CZ3-CG1 3.93Å; W33-I53 HydrophobicContact CZ3-CG2 3.7Å; W33-Y119 HydrophobicContact CB-CE2 3.89Å; W33-L120 WeakPolarHBondContact O-CA 3.49Å; W33-L120 PolarHBondContact O-N 3.36Å; W33-G121 WeakPolarHBondContact CB-O 3.42Å; W33-G121 PolarHBondContact O-N 3.48Å; W33-P122 HydrophobicContact CD2-CB 4.22Å; W33-P122 HydrophobicContact CE3-CB 4.39Å; W33-P122 HydrophobicContact CH2-CB 3.92Å; W33-P122 HydrophobicContact CZ2-CB 3.71Å; W33-P122 HydrophobicContact CZ3-CB 4.24Å; W33-H164 AromaticContact NE1-CE1 3.93Å
34Q94.3Very high95.6Very high3 Ų338.3 Ų38.31%0.01422%0.22CC..EExtended strand (participates in β ladder)trans-98.2130.9175.6-169.269.832.300110.6R48 V49 T51 N116 N118Q34-R48 CarbonylContact O-C 3.54Å; Q34-R48 WeakPolarHBondContact O-CA 3.48Å; Q34-V49 HydrophobicContact CB-CG2 3.87Å; Q34-V49 WeakPolarHBondContact CB-O 3.43Å; Q34-V49 HydrophobicContact CG-CG2 3.92Å; Q34-V49 PolarHBondContact N-O 3.48Å; Q34-V49 PolarHBondContact O-N 2.84Å; Q34-T51 HydrophobicContact CB-CG2 4.34Å; Q34-N116 PolarHBondContact NE2-ND2 3.49Å; Q34-N116 PolarHBondContact NE2-OD1 3.28Å; Q34-N118 VanDerWaalsContact NE2-C 3.29Å; Q34-N118 PolarHBondContact NE2-O 3.44Å
35G94.8Very high95.6Very high4 Ų443.8 Ų43.84%0.04125%0.245CC..EExtended strand (participates in β ladder)trans-74.1140.416900000111.4G47 N118G35-G47 CarbonylContact C-O 3.56Å; G35-G47 VanDerWaalsContact CA-O 3.29Å; G35-G47 WeakPolarHBondContact CA-O 3.48Å; G35-N118 WeakPolarHBondContact CA-O 3.38Å; G35-N118 PolarHBondContact N-O 3.21Å
36S93.7Very high95.6Very high4 Ų445.4 Ų45.43%0.02826%0.255CS..EExtended strand (participates in β ladder)trans-119.3114.5170.1178.50000110.4D38 H39 R40 G41 P46 G47S36-D38 PolarHBondContact OG-OD1 2.89Å; S36-H39 WeakPolarHBondContact OG-CB 3.26Å; S36-H39 PolarHBondContact OG-N 2.85Å; S36-R40 PolarHBondContact OG-N 3.4Å; S36-G41 CarbonylContact O-C 3.52Å; S36-G41 VanDerWaalsContact O-CA 3.24Å; S36-G41 WeakPolarHBondContact O-CA 3.44Å; S36-G41 PolarHBondContact O-N 3.23Å; S36-G41 VanDerWaalsContact O-N 3.11Å; S36-P46 WeakPolarHBondContact O-CA 3.21Å; S36-G47 PolarHBondContact N-O 3.05Å; S36-G47 PolarHBondContact O-N 3.48Å
37T93.9Very high95.6Very high39 Ų3939.9 Ų39.924%0.23923%0.231CC..SBendtrans-104.7-2.5-179.552.90000113.3G41 V42 P43 P46T37-G41 CarbonylContact C-O 3.56Å; T37-V42 WeakPolarHBondContact O-CA 3.37Å; T37-P43 VanDerWaalsContact O-CD 3.28Å; T37-P43 WeakPolarHBondContact O-CD 3.34Å; T37-P46 HydrophobicContact CG2-CB 3.93Å
38D90.6Very high95.7Very high87 Ų8739.5 Ų39.547%0.46522%0.222SC..SBendtrans-131.5-18.5-168.757.1-8.1000113.5S36 P138S36-D38 PolarHBondContact OG-OD1 2.89Å; D38-P138 VanDerWaalsContact O-CD 3.26Å; D38-P138 WeakPolarHBondContact O-CD 3.23Å; D38-P138 VanDerWaalsContact O-CG 3.24Å; D38-P138 WeakPolarHBondContact O-CG 3.44Å
39H91.9Very high95.7Very high87 Ų8739.3 Ų39.340%0.40322%0.222SC..SBendtrans-118-59179.2-69.6-73.7000112.7S36 G137 S139S36-H39 WeakPolarHBondContact OG-CB 3.26Å; S36-H39 PolarHBondContact OG-N 2.85Å; H39-G137 CarbonylContact O-C 3.52Å; H39-G137 VanDerWaalsContact O-CA 3.25Å; H39-G137 WeakPolarHBondContact O-CA 3.49Å; H39-S139 PolarHBondContact ND1-OG 3.45Å; H39-S139 WeakPolarHBondContact O-CA 3.48Å; H39-S139 VanDerWaalsContact O-CB 3.32Å; H39-S139 WeakPolarHBondContact O-CB 3.45Å; H39-S139 PolarHBondContact O-N 2.7Å
40R96.6Very high95.6Very high18 Ų1838.9 Ų38.97%0.06822%0.219CC..SBendtrans-112.91.3-170.1-58-59.1-175.9158.20.5114.2S36 V49 S135 T136 S139 R141 N142 E144 Y145S36-R40 PolarHBondContact OG-N 3.4Å; R40-V49 HydrophobicContact CB-CG1 4.13Å; R40-V49 HydrophobicContact CG-CG1 3.93Å; R40-S135 CarbonylContact O-C 3.16Å; R40-T136 CarbonylContact O-C 3.54Å; R40-T136 PolarHBondContact O-N 3.47Å; R40-S139 VanDerWaalsContact CZ-O 3.27Å; R40-S139 PolarHBondContact NH1-O 3.11Å; R40-R141 PolarHBondContact NH1-O 2.81Å; R40-N142 HydrophobicContact CB-CB 4.08Å; R40-N142 WeakPolarHBondContact CB-OD1 3.39Å; R40-N142 PolarHBondContact O-OD1 2.9Å; R40-E144 IonicContact NH1-OE2 2.74Å; R40-Y145 HydrophobicContact CG-CD2 4.21Å; R40-Y145 HydrophobicContact CG-CG 4.23Å
41G97.1Very high95.5Very high0 Ų038.6 Ų38.60%022%0.218CC..SBendtrans-149.8-161.5165.600000109.9S36 T37 T136 G137S36-G41 CarbonylContact O-C 3.52Å; S36-G41 VanDerWaalsContact O-CA 3.24Å; S36-G41 WeakPolarHBondContact O-CA 3.44Å; S36-G41 PolarHBondContact O-N 3.23Å; S36-G41 VanDerWaalsContact O-N 3.11Å; T37-G41 CarbonylContact C-O 3.56Å; G41-T136 WeakPolarHBondContact CA-O 3.45Å; G41-G137 VanDerWaalsContact O-CA 3.29Å; G41-G137 WeakPolarHBondContact O-CA 3.28Å
42V96.4Very high95.4Very high61 Ų6136.3 Ų36.337%0.3721%0.21SC..BIsolated β-bridgetrans-135.3163.3179.1-64.80000109.8T37 G44 K45T37-V42 WeakPolarHBondContact O-CA 3.37Å; V42-G44 PolarHBondContact O-N 3.11Å; V42-K45 HydrophobicContact CG2-CB 3.94Å; V42-K45 PolarHBondContact N-O 3.08Å; V42-K45 CarbonylContact O-C 3.57Å; V42-K45 PolarHBondContact O-N 2.74Å; V42-K45 VanDerWaalsContact O-O 3.1Å
43P95.4Very high95.3Very high108 Ų10837.8 Ų37.870%0.70122%0.217SC*.THydrogen-bonded Turntrans-54.5135.5172.6-24.336.6000111T37 K45T37-P43 VanDerWaalsContact O-CD 3.28Å; T37-P43 WeakPolarHBondContact O-CD 3.34Å; P43-K45 PolarHBondContact O-N 2.95Å
44G95.4Very high95.2Very high79 Ų7943.7 Ų43.781%0.81425%0.246SC*.THydrogen-bonded Turntrans79-18.1-174.600000115.5V42V42-G44 PolarHBondContact O-N 3.11Å
45K96.7Very high95.3Very high158 Ų15845.6 Ų45.669%0.68726%0.257SS*.BIsolated β-bridgetrans-136.867.2171.1-65.6-176.4-179.21790110.1V42 P43V42-K45 HydrophobicContact CG2-CB 3.94Å; V42-K45 PolarHBondContact N-O 3.08Å; V42-K45 CarbonylContact O-C 3.57Å; V42-K45 PolarHBondContact O-N 2.74Å; V42-K45 VanDerWaalsContact O-O 3.1Å; P43-K45 PolarHBondContact O-N 2.95Å
46P97.2Very high95.3Very high33 Ų3350.8 Ų50.821%0.21429%0.29CS..  trans-68145.7-175.427.7-33.8000111.2S36 T37 Q131 S135S36-P46 WeakPolarHBondContact O-CA 3.21Å; T37-P46 HydrophobicContact CG2-CB 3.93Å; P46-Q131 PolarHBondContact O-NE2 2.97Å; P46-S135 PolarHBondContact O-OG 2.77Å
47G97.9Very high95.3Very high0 Ų059.1 Ų59.10%033%0.328CS..EExtended strand (participates in β ladder)trans-76.1178.8164.300000111.8G35 S36 N142G35-G47 CarbonylContact C-O 3.56Å; G35-G47 VanDerWaalsContact CA-O 3.29Å; G35-G47 WeakPolarHBondContact CA-O 3.48Å; S36-G47 PolarHBondContact N-O 3.05Å; S36-G47 PolarHBondContact O-N 3.48Å; G47-N142 WeakPolarHBondContact CA-OD1 3.38Å
48R97.8Very high95.4Very high17 Ų1757.5 Ų57.56%0.06432%0.32CS..EExtended strand (participates in β ladder)trans-119.4120.9172.9-72.8-102.5-175.3-178.6-2.3109.4F32 Q34 L120 G121 I128 Q131 I132 N142F32-R48 HydrophobicContact CB-CB 4.5Å; F32-R48 HydrophobicContact CD1-CB 4.48Å; F32-R48 WeakPolarHBondContact O-CD 3.49Å; F32-R48 PolarHBondContact O-NH1 3.1Å; Q34-R48 CarbonylContact O-C 3.54Å; Q34-R48 WeakPolarHBondContact O-CA 3.48Å; R48-L120 HydrophobicContact CG-CD1 4.38Å; R48-G121 PolarHBondContact NH1-O 3.17Å; R48-I128 HydrophobicContact CB-CG2 4.37Å; R48-I128 HydrophobicContact CG-CG2 4.29Å; R48-Q131 HydrophobicContact CG-CB 4.24Å; R48-Q131 VanDerWaalsContact CG-CD 3.46Å; R48-Q131 HydrophobicContact CG-CG 3.99Å; R48-I132 HydrophobicContact CB-CD1 4.31Å; R48-I132 HydrophobicContact CB-CG1 3.82Å; R48-N142 PolarHBondContact N-OD1 3.32Å; R48-N142 PolarHBondContact O-ND2 3.3Å; R48-N142 PolarHBondContact O-OD1 3.41Å
49V95.7Very high95.6Very high15 Ų1556.2 Ų56.29%0.09132%0.317CS..EExtended strand (participates in β ladder)trans-124.4169.9175.9-63.30000110F32 Q34 R40 Y145F32-V49 CarbonylContact C-O 3.08Å; F32-V49 WeakPolarHBondContact CA-O 3.38Å; Q34-V49 HydrophobicContact CB-CG2 3.87Å; Q34-V49 WeakPolarHBondContact CB-O 3.43Å; Q34-V49 HydrophobicContact CG-CG2 3.92Å; Q34-V49 PolarHBondContact N-O 3.48Å; Q34-V49 PolarHBondContact O-N 2.84Å; R40-V49 HydrophobicContact CB-CG1 4.13Å; R40-V49 HydrophobicContact CG-CG1 3.93Å; V49-Y145 HydrophobicContact CB-CE1 3.93Å; V49-Y145 HydrophobicContact CB-CE2 4.4Å; V49-Y145 HydrophobicContact CG1-CD1 4.18Å; V49-Y145 HydrophobicContact CG1-CD2 4.32Å; V49-Y145 HydrophobicContact CG1-CE1 3.99Å; V49-Y145 HydrophobicContact CG1-CE2 4.1Å; V49-Y145 HydrophobicContact CG1-CG 4.34Å
50V95.7Very high95.8Very high3 Ų352.1 Ų52.12%0.01830%0.298CS..EExtended strand (participates in β ladder)trans-81141.6-175.8-56.10000113.1Y6 R30 R31 F32 Y145 L149Y6-V50 HydrophobicContact CD2-CG2 3.74Å; Y6-V50 HydrophobicContact CE2-CG2 3.88Å; R30-V50 HydrophobicContact CG-CB 3.84Å; R30-V50 HydrophobicContact CG-CG1 3.85Å; R30-V50 HydrophobicContact CG-CG2 4.21Å; R31-V50 CarbonylContact O-C 3.54Å; R31-V50 VanDerWaalsContact O-CA 3.25Å; R31-V50 WeakPolarHBondContact O-CA 3.39Å; F32-V50 HydrophobicContact CD1-CG1 4.23Å; F32-V50 HydrophobicContact CD2-CG1 3.68Å; F32-V50 HydrophobicContact CE1-CG1 4.05Å; F32-V50 HydrophobicContact CE2-CG1 3.46Å; F32-V50 VanDerWaalsContact CE2-CG1 3.46Å; F32-V50 HydrophobicContact CG-CG1 4.06Å; F32-V50 HydrophobicContact CZ-CG1 3.66Å; V50-Y145 HydrophobicContact CG1-CE1 4.41Å; V50-Y145 WeakPolarHBondContact CG2-OH 3.5Å; V50-Y145 PolarHBondContact N-OH 2.73Å; V50-L149 HydrophobicContact CB-CD2 4.47Å; V50-L149 HydrophobicContact CG1-CD2 3.46Å; V50-L149 VanDerWaalsContact CG1-CD2 3.46Å; V50-L149 HydrophobicContact CG2-CD2 4.18Å
51T94.3Very high95.8Very high1 Ų152.1 Ų52.11%0.00630%0.298CS..EExtended strand (participates in β ladder)trans-124172.8157.9-168.90000108.9R31 W33 Q34 Y119R31-T51 PolarHBondContact N-O 2.8Å; R31-T51 PolarHBondContact O-N 2.91Å; W33-T51 HydrophobicContact CB-CG2 4.2Å; Q34-T51 HydrophobicContact CB-CG2 4.34Å; T51-Y119 HydrophobicContact CG2-CD2 4.46Å; T51-Y119 HydrophobicContact CG2-CE2 4.24Å
52L95.2Very high95.8Very high3 Ų352.1 Ų52.12%0.01630%0.298CS..EExtended strand (participates in β ladder)trans-104139.3170.3-58.5-171.9000109.1Y6 I25 F28 S29 R30 V60 L109 I111Y6-L52 HydrophobicContact CD1-CD1 3.8Å; Y6-L52 HydrophobicContact CD1-CD2 4.39Å; Y6-L52 HydrophobicContact CD1-CG 4.01Å; Y6-L52 HydrophobicContact CD2-CD1 4.38Å; Y6-L52 HydrophobicContact CD2-CD2 3.51Å; Y6-L52 HydrophobicContact CD2-CG 3.76Å; Y6-L52 HydrophobicContact CE1-CD1 4.02Å; Y6-L52 HydrophobicContact CE1-CG 4.02Å; Y6-L52 HydrophobicContact CE2-CD2 3.94Å; Y6-L52 HydrophobicContact CE2-CG 3.77Å; Y6-L52 HydrophobicContact CG-CD1 3.98Å; Y6-L52 HydrophobicContact CG-CD2 3.76Å; Y6-L52 HydrophobicContact CG-CG 3.88Å; I25-L52 HydrophobicContact CD1-CD1 3.73Å; F28-L52 HydrophobicContact CB-CB 4.28Å; F28-L52 HydrophobicContact CB-CD1 4.21Å; F28-L52 HydrophobicContact CD1-CB 4.13Å; F28-L52 HydrophobicContact CG-CB 4.45Å; F28-L52 HydrophobicContact CG-CD1 4.29Å; S29-L52 WeakPolarHBondContact O-CA 3.26Å; R30-L52 HydrophobicContact CB-CD2 3.96Å; R30-L52 HydrophobicContact CG-CD2 4.46Å; L52-V60 HydrophobicContact CD2-CG1 4.08Å; L52-V60 HydrophobicContact CD2-CG2 3.98Å; L52-L109 HydrophobicContact CD1-CD1 3.8Å; L52-L109 HydrophobicContact CD1-CD2 3.91Å; L52-L109 HydrophobicContact CD1-CG 4.4Å; L52-I111 HydrophobicContact CB-CD1 3.7Å; L52-I111 HydrophobicContact CB-CG1 4.02Å
53I94.5Very high95.8Very high31 Ų3149.5 Ų49.516%0.15928%0.282CS..EExtended strand (participates in β ladder)trans-114.3147.6168.857.586.1000109F28 S29 R31 W33 D55F28-I53 CarbonylContact C-O 3.5Å; F28-I53 VanDerWaalsContact CA-O 3.26Å; F28-I53 WeakPolarHBondContact CA-O 3.24Å; S29-I53 PolarHBondContact N-O 2.69Å; S29-I53 PolarHBondContact O-N 3.12Å; R31-I53 HydrophobicContact CG-CG1 3.7Å; W33-I53 HydrophobicContact CE3-CG1 4.45Å; W33-I53 HydrophobicContact CE3-CG2 3.6Å; W33-I53 HydrophobicContact CH2-CG1 4.4Å; W33-I53 HydrophobicContact CZ3-CB 4.28Å; W33-I53 HydrophobicContact CZ3-CG1 3.93Å; W33-I53 HydrophobicContact CZ3-CG2 3.7Å; I53-D55 HydrophobicContact CD1-CB 4.15Å; I53-D55 PolarHBondContact O-N 2.77Å
54E94.4Very high96Very high166 Ų16644.3 Ų44.378%0.77625%0.249SC*.EExtended strand (participates in β ladder)trans-62131.4175.2-66.6-173.9173.300110.1F28F28-E54 HydrophobicContact CE1-CG 4.2Å
55D95.3Very high96.1Very high44 Ų4440.7 Ų40.724%0.23521%0.21CC..EExtended strand (participates in β ladder)trans-153.8102-178.8179.1-1.9000107.5G27 F28 S29 I53 E57 G58G27-D55 CarbonylContact C-O 3.55Å; G27-D55 WeakPolarHBondContact CA-O 3.48Å; G27-D55 PolarHBondContact O-N 3.47Å; F28-D55 PolarHBondContact N-O 3.43Å; S29-D55 VanDerWaalsContact CB-OD2 3.28Å; S29-D55 WeakPolarHBondContact CB-OD2 3.36Å; S29-D55 PolarHBondContact OG-OD2 3.03Å; I53-D55 HydrophobicContact CD1-CB 4.15Å; I53-D55 PolarHBondContact O-N 2.77Å; D55-E57 PolarHBondContact O-N 2.89Å; D55-E57 VanDerWaalsContact O-N 3.11Å; D55-E57 PolarHBondContact OD1-N 2.73Å; D55-G58 WeakPolarHBondContact O-CA 3.43Å; D55-G58 PolarHBondContact O-N 3.02Å; D55-G58 PolarHBondContact OD1-N 2.94Å
56P95.8Very high96.1Very high113 Ų11336 Ų3673%0.73419%0.19SC*.EExtended strand (participates in β ladder)trans-54.7-33-173.3-29.136.1000114.3
57E94.6Very high96.1Very high178 Ų17834.4 Ų34.483%0.83218%0.18SC*.EExtended strand (participates in β ladder)trans-94.8-2.1178.2-57.8-56.6124.500112.2D55D55-E57 PolarHBondContact O-N 2.89Å; D55-E57 VanDerWaalsContact O-N 3.11Å; D55-E57 PolarHBondContact OD1-N 2.73Å
58G94.8Very high96.1Very high6 Ų635.2 Ų35.26%0.06219%0.185CC..EExtended strand (participates in β ladder)trans-72.9143.8-174.800000113.3K26 G27 F28 D55K26-G58 CarbonylContact C-O 2.89Å; K26-G58 WeakPolarHBondContact CA-O 3.42Å; G27-G58 PolarHBondContact N-O 2.84Å; F28-G58 CarbonylContact O-C 3Å; F28-G58 WeakPolarHBondContact O-CA 3.3Å; D55-G58 WeakPolarHBondContact O-CA 3.43Å; D55-G58 PolarHBondContact O-N 3.02Å; D55-G58 PolarHBondContact OD1-N 2.94Å
59C94.6Very high96Very high60 Ų6038.8 Ų38.841%0.40521%0.209SC..EExtended strand (participates in β ladder)trans-133129.6175.1-178.20000109.4Y24 I25 F28Y24-C59 VanDerWaalsContact CD2-SG 3.51Å; I25-C59 WeakPolarHBondContact O-CA 3.19Å; F28-C59 PolarHBondContact O-N 3.26Å
60V96.4Very high96Very high1 Ų141.5 Ų41.51%0.00624%0.239CC..EExtended strand (participates in β ladder)trans-120.5116179.1-177.20000109.9F4 Y24 I25 F28 R30 L52F4-V60 HydrophobicContact CE1-CG1 4.35Å; F4-V60 WeakPolarHBondContact CZ-O 3.29Å; Y24-V60 CarbonylContact C-O 3.53Å; Y24-V60 WeakPolarHBondContact CA-O 3.49Å; Y24-V60 WeakPolarHBondContact CB-O 3.35Å; I25-V60 HydrophobicContact CD1-CB 4.46Å; I25-V60 HydrophobicContact CG1-CB 3.91Å; I25-V60 PolarHBondContact N-O 2.89Å; I25-V60 PolarHBondContact O-N 3.33Å; F28-V60 HydrophobicContact CB-CG2 3.96Å; F28-V60 VanDerWaalsContact O-CG2 3.27Å; F28-V60 WeakPolarHBondContact O-CG2 3.26Å; R30-V60 HydrophobicContact CB-CG1 4.25Å; R30-V60 HydrophobicContact CB-CG2 4.37Å; L52-V60 HydrophobicContact CD2-CG1 4.08Å; L52-V60 HydrophobicContact CD2-CG2 3.98Å
61W96.5Very high96Very high17 Ų1745.7 Ų45.76%0.06426%0.259CS..EExtended strand (participates in β ladder)trans-79.5137.3170.2-76.577.1000111.8V22 G23 Y24 R30 R97 I156 M157 P158V22-W61 HydrophobicContact CG1-CE3 4.11Å; V22-W61 HydrophobicContact CG1-CZ3 4.05Å; G23-W61 WeakPolarHBondContact O-CA 3.44Å; Y24-W61 HydrophobicContact CD1-CD2 4.4Å; Y24-W61 AromaticContact CD1-CE2 3.86Å; Y24-W61 AromaticContact CD1-CH2 3.88Å; Y24-W61 HydrophobicContact CD1-CH2 3.88Å; Y24-W61 AromaticContact CD1-CZ2 3.58Å; Y24-W61 HydrophobicContact CD1-CZ2 3.58Å; Y24-W61 HydrophobicContact CD1-CZ3 4.39Å; Y24-W61 HydrophobicContact CE1-CH2 4.43Å; Y24-W61 HydrophobicContact CE1-CZ2 4.17Å; Y24-W61 HydrophobicContact CG-CZ2 4.39Å; R30-W61 PolarHBondContact NH1-O 2.93Å; R30-W61 PolarHBondContact NH2-O 2.83Å; W61-R97 HydrophobicContact CH2-CG 4.49Å; W61-R97 HydrophobicContact CZ3-CB 4.25Å; W61-R97 HydrophobicContact CZ3-CG 4.42Å; W61-I156 HydrophobicContact CB-CD1 4.34Å; W61-I156 VanDerWaalsContact CE3-O 3.23Å; W61-I156 WeakPolarHBondContact CZ3-O 3.48Å; W61-M157 HydrophobicContact CB-CB 4.07Å; W61-M157 HydrophobicContact CB-CG 4.05Å; W61-M157 HydrophobicContact CB-SD 4.05Å; W61-M157 VanDerWaalsContact CD1-CE 3.46Å; W61-M157 HydrophobicContact CD2-CB 4.28Å; W61-M157 HydrophobicContact CD2-CG 4.05Å; W61-M157 HydrophobicContact CG-CB 3.96Å; W61-M157 HydrophobicContact CG-CE 4.35Å; W61-M157 HydrophobicContact CG-CG 3.58Å; W61-M157 HydrophobicContact CG-SD 3.94Å; W61-P158 HydrophobicContact CH2-CG 3.62Å; W61-P158 HydrophobicContact CZ2-CG 3.34Å; W61-P158 HydrophobicContact CZ3-CG 4.45Å
62G97Very high96Very high0 Ų047.9 Ų47.90%027%0.269CS..EExtended strand (participates in β ladder)trans-164.9-158.8-177.700000112G5 G23 I156G5-G62 VanDerWaalsContact O-CA 3.27Å; G5-G62 WeakPolarHBondContact O-CA 3.48Å; G23-G62 PolarHBondContact N-O 3.3Å; G23-G62 PolarHBondContact O-N 2.91Å; G23-G62 VanDerWaalsContact O-O 3.08Å; G62-I156 VanDerWaalsContact CA-CD1 3.48Å
63V97.6Very high95.9Very high6 Ų654.2 Ų54.24%0.03630%0.298CS..EExtended strand (participates in β ladder)trans-130.7128.3-178.8-174.90000109.4G5 I10 K20 R21 V22 Y65 I156G5-V63 PolarHBondContact N-O 3.23Å; G5-V63 PolarHBondContact O-N 3.49Å; I10-V63 HydrophobicContact CG2-CG2 4.05Å; K20-V63 HydrophobicContact CB-CG1 3.9Å; K20-V63 HydrophobicContact CD-CG1 4.41Å; K20-V63 HydrophobicContact CG-CG1 4.44Å; R21-V63 CarbonylContact O-C 3.54Å; R21-V63 WeakPolarHBondContact O-CA 3.44Å; V22-V63 HydrophobicContact CG2-CG2 4.37Å; V63-Y65 HydrophobicContact CB-CD2 4.5Å; V63-Y65 HydrophobicContact CB-CE2 3.67Å; V63-Y65 HydrophobicContact CG1-CD2 4.18Å; V63-Y65 HydrophobicContact CG1-CE1 4.05Å; V63-Y65 HydrophobicContact CG1-CE2 3.53Å; V63-Y65 VanDerWaalsContact CG1-CZ 3.44Å; V63-I156 HydrophobicContact CG2-CD1 4.39Å
64A98.1Very high95.8Very high0 Ų058.5 Ų58.50%032%0.318CS..EExtended strand (participates in β ladder)trans-92.8132.7170.300000110W2 V3 K20 R21 F94 T107W2-A64 HydrophobicContact CE3-CB 3.78Å; W2-A64 HydrophobicContact CZ3-CB 4.26Å; V3-A64 CarbonylContact O-C 3.59Å; V3-A64 WeakPolarHBondContact O-CA 3.37Å; K20-A64 CarbonylContact C-O 3.37Å; K20-A64 VanDerWaalsContact CA-O 3.25Å; K20-A64 WeakPolarHBondContact CA-O 3.25Å; R21-A64 PolarHBondContact N-O 2.83Å; R21-A64 PolarHBondContact O-N 2.81Å; A64-F94 HydrophobicContact CB-CD1 3.82Å; A64-F94 HydrophobicContact CB-CD2 3.87Å; A64-F94 HydrophobicContact CB-CE1 3.69Å; A64-F94 HydrophobicContact CB-CE2 3.74Å; A64-F94 HydrophobicContact CB-CG 3.89Å; A64-F94 HydrophobicContact CB-CZ 3.65Å; A64-T107 HydrophobicContact CB-CG2 4.38Å
65Y98.1Very high95.7Very high3 Ų351 Ų511%0.01228%0.283CS..EExtended strand (participates in β ladder)trans-112.7125.3179.1-65.4-89.3000110.3W2 V3 L9 V13 F15 Y17 E19 K20 V63 L67W2-Y65 CarbonylContact C-O 3.53Å; W2-Y65 VanDerWaalsContact CA-O 3.26Å; W2-Y65 WeakPolarHBondContact CA-O 3.37Å; W2-Y65 VanDerWaalsContact CE3-C 3.43Å; V3-Y65 PolarHBondContact N-O 2.92Å; V3-Y65 PolarHBondContact O-N 3.02Å; L9-Y65 WeakPolarHBondContact O-CE2 3.49Å; L9-Y65 PolarHBondContact O-OH 2.85Å; V13-Y65 HydrophobicContact CG2-CD1 4.42Å; V13-Y65 HydrophobicContact CG2-CE1 3.61Å; V13-Y65 HydrophobicContact CG2-CE2 4.16Å; V13-Y65 VanDerWaalsContact CG2-CZ 3.47Å; V13-Y65 WeakPolarHBondContact CG2-OH 3.08Å; F15-Y65 HydrophobicContact CE2-CG 4.3Å; F15-Y65 HydrophobicContact CZ-CD2 4.38Å; F15-Y65 HydrophobicContact CZ-CG 4.25Å; Y17-Y65 AromaticContact CD1-CD1 3.81Å; Y17-Y65 HydrophobicContact CD1-CD1 3.81Å; Y17-Y65 HydrophobicContact CD1-CE1 4.25Å; Y17-Y65 HydrophobicContact CD2-CD1 4.02Å; Y17-Y65 HydrophobicContact CE1-CD1 4.11Å; Y17-Y65 HydrophobicContact CE1-CE1 4.09Å; Y17-Y65 HydrophobicContact CE2-CD1 4.33Å; Y17-Y65 AromaticContact CG-CD1 3.76Å; Y17-Y65 HydrophobicContact CG-CD1 3.76Å; E19-Y65 CarbonylContact O-C 3.52Å; E19-Y65 WeakPolarHBondContact O-CA 3.26Å; K20-Y65 HydrophobicContact CB-CD1 3.65Å; K20-Y65 HydrophobicContact CB-CE1 3.63Å; K20-Y65 HydrophobicContact CB-CG 4.47Å; K20-Y65 HydrophobicContact CD-CE1 3.91Å; K20-Y65 HydrophobicContact CG-CE1 4.42Å; V63-Y65 HydrophobicContact CB-CD2 4.5Å; V63-Y65 HydrophobicContact CB-CE2 3.67Å; V63-Y65 HydrophobicContact CG1-CD2 4.18Å; V63-Y65 HydrophobicContact CG1-CE1 4.05Å; V63-Y65 HydrophobicContact CG1-CE2 3.53Å; V63-Y65 VanDerWaalsContact CG1-CZ 3.44Å; Y65-L67 PolarHBondContact O-N 2.78Å
66K97.6Very high95.5Very high59 Ų5950.8 Ų50.826%0.25728%0.28SS..EExtended strand (participates in β ladder)trans-80.5114.6172.7-166.8-173.9177.5-151.90108.7W2 Y17 E18 E19W2-K66 HydrophobicContact CD2-CB 3.92Å; W2-K66 HydrophobicContact CD2-CG 4.28Å; W2-K66 HydrophobicContact CE3-CB 3.89Å; W2-K66 VanDerWaalsContact CE3-N 3.31Å; W2-K66 HydrophobicContact CH2-CB 3.68Å; W2-K66 HydrophobicContact CH2-CD 4.5Å; W2-K66 HydrophobicContact CH2-CG 4.37Å; W2-K66 HydrophobicContact CZ2-CB 3.7Å; W2-K66 HydrophobicContact CZ2-CD 3.95Å; W2-K66 HydrophobicContact CZ2-CG 3.89Å; W2-K66 HydrophobicContact CZ3-CB 3.78Å; Y17-K66 CarbonylContact C-O 3.54Å; Y17-K66 VanDerWaalsContact CA-O 3.32Å; Y17-K66 WeakPolarHBondContact CA-O 3.31Å; Y17-K66 WeakPolarHBondContact CB-O 3.29Å; E18-K66 HydrophobicContact CB-CB 4.47Å; E18-K66 HydrophobicContact CB-CD 4.25Å; E18-K66 PolarHBondContact N-O 2.99Å; E18-K66 WeakPolarHBondContact OE2-CD 3.27Å; E18-K66 WeakPolarHBondContact OE2-CE 3.43Å; E18-K66 IonicContact OE2-NZ 2.74Å; E18-K66 PolarHBondContact OE2-NZ 3.15Å; E19-K66 HydrophobicContact CB-CB 3.87Å; E19-K66 HydrophobicContact CB-CD 4.29Å; E19-K66 PolarHBondContact O-N 3.42Å
67L96.8Very high95.3Very high0 Ų053.8 Ų53.80%028%0.277CS..PPolyproline II helixtrans-67.8150.2175.9-54-169.5000110.4M1 V3 F15 Y65 T69 E72 V75M1-L67 HydrophobicContact CB-CB 4.44Å; M1-L67 HydrophobicContact CB-CD1 4.21Å; M1-L67 HydrophobicContact CB-CG 4.4Å; M1-L67 HydrophobicContact CG-CD1 4.07Å; M1-L67 PolarHBondContact O-N 3.12Å; M1-L67 HydrophobicContact SD-CD1 3.67Å; V3-L67 HydrophobicContact CG2-CD1 3.94Å; V3-L67 HydrophobicContact CG2-CD2 3.91Å; V3-L67 HydrophobicContact CG2-CG 4.06Å; F15-L67 HydrophobicContact CD2-CD2 4.19Å; F15-L67 HydrophobicContact CE2-CD2 3.96Å; Y65-L67 PolarHBondContact O-N 2.78Å; L67-T69 PolarHBondContact O-N 2.89Å; L67-E72 HydrophobicContact CB-CB 4.37Å; L67-E72 HydrophobicContact CB-CG 3.99Å; L67-E72 HydrophobicContact CD1-CB 4.44Å; L67-V75 HydrophobicContact CD1-CB 4.16Å; L67-V75 HydrophobicContact CD1-CG1 4.05Å; L67-V75 HydrophobicContact CD2-CG1 3.7Å; L67-V75 HydrophobicContact CG-CG1 4.38Å
68P96.9Very high95Very high16 Ų1650 Ų5010%0.10426%0.256CS..PPolyproline II helixtrans-62.4134.9-178.4-16.829.8000112.1P16 E18 G70 Q71 E72P16-P68 HydrophobicContact CB-CG 3.88Å; P16-P68 HydrophobicContact CG-CG 4.08Å; P16-P68 VanDerWaalsContact O-CD 3.27Å; P16-P68 WeakPolarHBondContact O-CD 3.38Å; E18-P68 HydrophobicContact CG-CB 4.4Å; P68-G70 PolarHBondContact O-N 2.81Å; P68-Q71 HydrophobicContact CB-CB 4.22Å; P68-Q71 PolarHBondContact O-N 3.14Å; P68-E72 WeakPolarHBondContact O-CG 3.24Å; P68-E72 PolarHBondContact O-N 3.09Å
69T96.3Very high94.7Very high93 Ų9349.8 Ų49.857%0.57125%0.253SS*.THydrogen-bonded Turntrans-62.2123.6-179.8-53.10000109.2E18 L67 Q71E18-T69 VanDerWaalsContact OE1-CB 3.29Å; E18-T69 WeakPolarHBondContact OE1-CB 3.46Å; E18-T69 PolarHBondContact OE1-N 3.41Å; E18-T69 PolarHBondContact OE1-OG1 2.97Å; E18-T69 PolarHBondContact OE2-OG1 2.82Å; L67-T69 PolarHBondContact O-N 2.89Å; T69-Q71 VanDerWaalsContact C-N 3.34Å
70G96.1Very high94.3Very high71 Ų7149.7 Ų49.773%0.73225%0.249SC*.THydrogen-bonded Turntrans87.1-5.5-175.900000114.8P68 E72P68-G70 PolarHBondContact O-N 2.81Å; G70-E72 WeakPolarHBondContact CA-OE2 3.25Å; G70-E72 PolarHBondContact N-OE2 2.81Å
71Q94.4Very high93.7Very high91 Ų9157.1 Ų57.143%0.42528%0.278SS..  trans-121.69.3176.7-58.7179.727.300112.7P68 T69 Q73 E74 V75P68-Q71 HydrophobicContact CB-CB 4.22Å; P68-Q71 PolarHBondContact O-N 3.14Å; T69-Q71 VanDerWaalsContact C-N 3.34Å; Q71-Q73 VanDerWaalsContact C-N 3.3Å; Q71-Q73 PolarHBondContact O-N 3.49Å; Q71-E74 PolarHBondContact O-N 2.83Å; Q71-E74 VanDerWaalsContact O-N 3.15Å; Q71-V75 PolarHBondContact O-N 3.34Å
72E94.3Very high92.9Very high48 Ų4858.8 Ų58.822%0.22428%0.284CS..Hα-helixtrans-59.9-40.1-171.9-60.896.8142.600112.5M1 L67 P68 G70 K76M1-E72 HydrophobicContact CB-CB 3.87Å; M1-E72 HydrophobicContact CB-CG 3.7Å; M1-E72 HydrophobicContact CE-CB 4.02Å; M1-E72 HydrophobicContact SD-CB 4.15Å; L67-E72 HydrophobicContact CB-CB 4.37Å; L67-E72 HydrophobicContact CB-CG 3.99Å; L67-E72 HydrophobicContact CD1-CB 4.44Å; P68-E72 WeakPolarHBondContact O-CG 3.24Å; P68-E72 PolarHBondContact O-N 3.09Å; G70-E72 WeakPolarHBondContact CA-OE2 3.25Å; G70-E72 PolarHBondContact N-OE2 2.81Å; E72-K76 WeakPolarHBondContact O-CB 3.15Å; E72-K76 PolarHBondContact O-N 3.11Å
73Q93.7Very high91.9Very high135 Ų13560.6 Ų60.663%0.63129%0.292SS*.Hα-helixtrans-70.6-34.7-179.7-63.9-60.6-16.700112.6Q71 R77Q71-Q73 VanDerWaalsContact C-N 3.3Å; Q71-Q73 PolarHBondContact O-N 3.49Å; Q73-R77 WeakPolarHBondContact O-CB 3.43Å; Q73-R77 PolarHBondContact O-N 2.83Å
74E93.5Very high90.5Very high122 Ų12267 Ų6757%0.5732%0.32SS*.Hα-helixtrans-67.2-48.3176.7-178.8175.3-173.700110.7Q71 K76 R77 Y78Q71-E74 PolarHBondContact O-N 2.83Å; Q71-E74 VanDerWaalsContact O-N 3.15Å; E74-K76 VanDerWaalsContact C-N 3.34Å; E74-K76 PolarHBondContact O-N 3.27Å; E74-R77 PolarHBondContact O-N 2.83Å; E74-Y78 PolarHBondContact O-N 3.02Å
75V91.8Very high89Confident7 Ų768.5 Ų68.54%0.04234%0.335CS..Hα-helixtrans-65.3-39.6177.5178.20000111F15 P16 L67 Q71 R77 Y78 L79F15-V75 HydrophobicContact CB-CG1 3.92Å; F15-V75 HydrophobicContact CD2-CG1 3.91Å; F15-V75 HydrophobicContact CG-CG1 4.11Å; P16-V75 HydrophobicContact CG-CG2 3.77Å; L67-V75 HydrophobicContact CD1-CB 4.16Å; L67-V75 HydrophobicContact CD1-CG1 4.05Å; L67-V75 HydrophobicContact CD2-CG1 3.7Å; L67-V75 HydrophobicContact CG-CG1 4.38Å; Q71-V75 PolarHBondContact O-N 3.34Å; V75-R77 PolarHBondContact O-N 3.07Å; V75-Y78 WeakPolarHBondContact O-CB 3.14Å; V75-Y78 PolarHBondContact O-N 3.32Å; V75-L79 HydrophobicContact CG1-CD1 4.3Å; V75-L79 WeakPolarHBondContact O-CG 3.47Å; V75-L79 PolarHBondContact O-N 2.85Å
76K90.9Very high87.6Confident41 Ų4169.6 Ų69.618%0.17835%0.348CS..Hα-helixtrans-60.5-44.8173.6-169.9-166.8176.5-55.60111.1M1 E72 E74 Y78 L79 D80 L108M1-K76 HydrophobicContact CE-CD 4.42Å; M1-K76 HydrophobicContact SD-CB 4.26Å; M1-K76 HydrophobicContact SD-CD 4.33Å; M1-K76 HydrophobicContact SD-CG 4.48Å; E72-K76 WeakPolarHBondContact O-CB 3.15Å; E72-K76 PolarHBondContact O-N 3.11Å; E74-K76 VanDerWaalsContact C-N 3.34Å; E74-K76 PolarHBondContact O-N 3.27Å; K76-Y78 VanDerWaalsContact C-N 3.29Å; K76-Y78 PolarHBondContact O-N 3.36Å; K76-L79 CarbonylContact O-C 3.58Å; K76-L79 WeakPolarHBondContact O-CB 3.32Å; K76-L79 PolarHBondContact O-N 3.35Å; K76-L79 VanDerWaalsContact O-N 3.13Å; K76-D80 IonicContact NZ-OD1 2.69Å; K76-D80 PolarHBondContact NZ-OD1 3.2Å; K76-D80 IonicContact NZ-OD2 3.12Å; K76-D80 PolarHBondContact NZ-OD2 3.04Å; K76-D80 WeakPolarHBondContact O-CB 3.41Å; K76-D80 PolarHBondContact O-N 3.1Å; K76-L108 HydrophobicContact CD-CD1 4.32Å; K76-L108 HydrophobicContact CG-CD1 4.49Å
77R90.7Very high86.7Confident176 Ų17669.4 Ų69.466%0.66435%0.345SS*.Hα-helixtrans-62.4-36.3177.7-172.8-178.266.7119.21112.4Q73 E74 V75 Y81Q73-R77 WeakPolarHBondContact O-CB 3.43Å; Q73-R77 PolarHBondContact O-N 2.83Å; E74-R77 PolarHBondContact O-N 2.83Å; V75-R77 PolarHBondContact O-N 3.07Å; R77-Y81 PolarHBondContact O-N 2.82Å
78Y89.5Confident86.2Confident99 Ų9973.9 Ų73.939%0.38837%0.366SS..Hα-helixtrans-62.8-46.2172.3171.4-95.7000111.6D14 F15 E74 V75 K76 Y81 R82D14-Y78 VanDerWaalsContact CG-OH 3.24Å; D14-Y78 PolarHBondContact OD2-OH 3.22Å; F15-Y78 HydrophobicContact CB-CD1 4.18Å; F15-Y78 HydrophobicContact CB-CE1 4.22Å; E74-Y78 PolarHBondContact O-N 3.02Å; V75-Y78 WeakPolarHBondContact O-CB 3.14Å; V75-Y78 PolarHBondContact O-N 3.32Å; K76-Y78 VanDerWaalsContact C-N 3.29Å; K76-Y78 PolarHBondContact O-N 3.36Å; Y78-Y81 WeakPolarHBondContact O-CB 3.37Å; Y78-Y81 PolarHBondContact O-N 3.11Å; Y78-R82 PolarHBondContact O-N 2.93Å
79L87.8Confident85.9Confident1 Ų175.7 Ų75.71%0.00538%0.377CS..Hα-helixtrans-64.7-42.7176.3-70.6171.4000112.2V3 F15 V75 K76 Y81 R82 E83 Y110V3-L79 HydrophobicContact CB-CD1 4.49Å; V3-L79 HydrophobicContact CG1-CD1 4.17Å; V3-L79 HydrophobicContact CG2-CD1 3.89Å; F15-L79 HydrophobicContact CD1-CD2 3.65Å; F15-L79 HydrophobicContact CD1-CG 4.41Å; F15-L79 HydrophobicContact CE1-CD1 4.49Å; F15-L79 HydrophobicContact CE1-CD2 3.7Å; F15-L79 HydrophobicContact CG-CD2 4.45Å; V75-L79 HydrophobicContact CG1-CD1 4.3Å; V75-L79 WeakPolarHBondContact O-CG 3.47Å; V75-L79 PolarHBondContact O-N 2.85Å; K76-L79 CarbonylContact O-C 3.58Å; K76-L79 WeakPolarHBondContact O-CB 3.32Å; K76-L79 PolarHBondContact O-N 3.35Å; K76-L79 VanDerWaalsContact O-N 3.13Å; L79-Y81 PolarHBondContact O-N 2.96Å; L79-R82 WeakPolarHBondContact O-CB 3.48Å; L79-R82 PolarHBondContact O-N 3.07Å; L79-R82 VanDerWaalsContact O-N 3.08Å; L79-E83 WeakPolarHBondContact O-CG 3.42Å; L79-E83 PolarHBondContact O-N 3.43Å; L79-Y110 HydrophobicContact CB-CE1 4.25Å; L79-Y110 HydrophobicContact CB-CE2 3.99Å; L79-Y110 WeakPolarHBondContact CB-OH 3.39Å; L79-Y110 HydrophobicContact CD1-CE2 4.14Å
80D86.9Confident85.8Confident58 Ų5873.8 Ų73.831%0.3136%0.363SS..Hα-helixtrans-57.2-36.8173.5-67.7-26000110.8K76 K84 Y110K76-D80 IonicContact NZ-OD1 2.69Å; K76-D80 PolarHBondContact NZ-OD1 3.2Å; K76-D80 IonicContact NZ-OD2 3.12Å; K76-D80 PolarHBondContact NZ-OD2 3.04Å; K76-D80 WeakPolarHBondContact O-CB 3.41Å; K76-D80 PolarHBondContact O-N 3.1Å; D80-K84 WeakPolarHBondContact O-CG 3.46Å; D80-K84 PolarHBondContact O-N 2.85Å; D80-Y110 WeakPolarHBondContact OD1-CE1 3.47Å; D80-Y110 PolarHBondContact OD1-OH 3.43Å; D80-Y110 VanDerWaalsContact OD1-OH 3.11Å
81Y83.5Confident85.8Confident157 Ų15774.9 Ų74.962%0.61636%0.355SS*.Hα-helixtrans-69.4-43.6174.8-178.2-81.7000112.5R77 Y78 L79 E83 K84R77-Y81 PolarHBondContact O-N 2.82Å; Y78-Y81 WeakPolarHBondContact O-CB 3.37Å; Y78-Y81 PolarHBondContact O-N 3.11Å; L79-Y81 PolarHBondContact O-N 2.96Å; Y81-E83 VanDerWaalsContact C-N 3.3Å; Y81-E83 PolarHBondContact O-N 2.96Å; Y81-K84 HydrophobicContact CD2-CD 3.92Å; Y81-K84 HydrophobicContact CE2-CD 4.22Å; Y81-K84 HydrophobicContact CG-CD 4.17Å; Y81-K84 WeakPolarHBondContact O-CB 3.47Å; Y81-K84 VanDerWaalsContact O-CD 3.3Å; Y81-K84 WeakPolarHBondContact O-CD 3.43Å; Y81-K84 WeakPolarHBondContact O-CG 3.49Å; Y81-K84 PolarHBondContact O-N 2.96Å
82R79.3Confident86Confident52 Ų5271.4 Ų71.420%0.19634%0.34CS..Hα-helixtrans-63.2-38.2179.6179.3-179.1153.5165.9-2.9111.7S8 D14 Y78 L79S8-R82 PolarHBondContact OG-NH2 3.44Å; S8-R82 VanDerWaalsContact OG-NH2 3.15Å; D14-R82 IonicContact OD1-CZ 3.55Å; D14-R82 IonicContact OD1-NH1 2.7Å; D14-R82 PolarHBondContact OD1-NH1 3.1Å; D14-R82 IonicContact OD2-CZ 3.15Å; D14-R82 IonicContact OD2-NH1 2.77Å; D14-R82 PolarHBondContact OD2-NH1 2.81Å; D14-R82 VanDerWaalsContact OD2-NH1 3.1Å; Y78-R82 PolarHBondContact O-N 2.93Å; L79-R82 WeakPolarHBondContact O-CB 3.48Å; L79-R82 PolarHBondContact O-N 3.07Å; L79-R82 VanDerWaalsContact O-N 3.08Å
83E75.3Confident86.2Confident37 Ų3772.3 Ų72.317%0.17335%0.349CS..THydrogen-bonded Turntrans-97.619.9-176.1-52.6-58154.700113.1L79 Y81 G85 Y87 Y110L79-E83 WeakPolarHBondContact O-CG 3.42Å; L79-E83 PolarHBondContact O-N 3.43Å; Y81-E83 VanDerWaalsContact C-N 3.3Å; Y81-E83 PolarHBondContact O-N 2.96Å; E83-G85 PolarHBondContact O-N 3.46Å; E83-Y87 HydrophobicContact CB-CD2 4.09Å; E83-Y87 HydrophobicContact CB-CG 4.07Å; E83-Y87 WeakPolarHBondContact O-CB 3.27Å; E83-Y87 WeakPolarHBondContact O-CD2 3.22Å; E83-Y87 PolarHBondContact O-N 3.04Å; E83-Y110 HydrophobicContact CB-CD1 3.72Å; E83-Y110 HydrophobicContact CB-CE1 4.3Å; E83-Y110 HydrophobicContact CB-CG 4.43Å; E83-Y110 HydrophobicContact CG-CD1 3.68Å; E83-Y110 HydrophobicContact CG-CE1 4.26Å; E83-Y110 HydrophobicContact CG-CG 3.99Å
84K68.9Low86.4Confident141 Ų14165.9 Ų65.961%0.61332%0.319SS*.THydrogen-bonded Turntrans-55-17.2178.7-84.5175.3173.4-170.80115.1D80 Y81 G86D80-K84 WeakPolarHBondContact O-CG 3.46Å; D80-K84 PolarHBondContact O-N 2.85Å; Y81-K84 HydrophobicContact CD2-CD 3.92Å; Y81-K84 HydrophobicContact CE2-CD 4.22Å; Y81-K84 HydrophobicContact CG-CD 4.17Å; Y81-K84 WeakPolarHBondContact O-CB 3.47Å; Y81-K84 VanDerWaalsContact O-CD 3.3Å; Y81-K84 WeakPolarHBondContact O-CD 3.43Å; Y81-K84 WeakPolarHBondContact O-CG 3.49Å; Y81-K84 PolarHBondContact O-N 2.96Å; K84-G86 PolarHBondContact O-N 3.26Å
85G65.8Low86.6Confident32 Ų3263.1 Ų63.133%0.3330%0.304SS..THydrogen-bonded Turntrans-73.437.1-178.600000114.7E83 N116E83-G85 PolarHBondContact O-N 3.46Å; G85-N116 PolarHBondContact O-ND2 2.99Å; G85-N116 PolarHBondContact O-OD1 3.4Å
86G70.1Confident86.8Confident26 Ų2663.3 Ų63.327%0.26831%0.305SS..THydrogen-bonded Turntrans91.325.6174.400000115.7K84 N113 N116K84-G86 PolarHBondContact O-N 3.26Å; G86-N113 PolarHBondContact O-OD1 3.06Å; G86-N116 VanDerWaalsContact C-ND2 3.33Å; G86-N116 WeakPolarHBondContact CA-ND2 3.14Å; G86-N116 PolarHBondContact O-ND2 3.42Å; G86-N116 VanDerWaalsContact O-ND2 3.1Å
87Y78.6Confident87Confident54 Ų5465.3 Ų65.321%0.21231%0.312CS..EExtended strand (participates in β ladder)trans-89.7139.3172-70.4-101.2000111Y6 E83 I111 G112Y6-Y87 WeakPolarHBondContact OH-CE1 3.29Å; E83-Y87 HydrophobicContact CB-CD2 4.09Å; E83-Y87 HydrophobicContact CB-CG 4.07Å; E83-Y87 WeakPolarHBondContact O-CB 3.27Å; E83-Y87 WeakPolarHBondContact O-CD2 3.22Å; E83-Y87 PolarHBondContact O-N 3.04Å; Y87-I111 CarbonylContact C-O 3.58Å; Y87-I111 WeakPolarHBondContact CA-O 3.48Å; Y87-I111 VanDerWaalsContact CD1-C 3.41Å; Y87-G112 VanDerWaalsContact CD1-N 3.29Å
88Q85.6Confident86.7Confident94 Ų9461 Ų6144%0.43931%0.307SS..EExtended strand (participates in β ladder)trans-99.3155.7166.759.5176-21.200110.4I90 Y110 I111Q88-I90 HydrophobicContact CG-CG2 4.46Å; Q88-Y110 CarbonylContact O-C 3.52Å; Q88-Y110 WeakPolarHBondContact O-CA 3.28Å; Q88-I111 HydrophobicContact CG-CG2 3.6Å; Q88-I111 VanDerWaalsContact CG-O 3.31Å; Q88-I111 WeakPolarHBondContact CG-O 3.23Å; Q88-I111 PolarHBondContact N-O 2.84Å; Q88-I111 PolarHBondContact O-N 3.21Å
89V91.1Very high86.6Confident55 Ų5563 Ų6333%0.33332%0.319SS..EExtended strand (participates in β ladder)trans-106.5116.5176.5-174.80000109.2L108 L109 Y110V89-L108 HydrophobicContact CG1-CB 4.25Å; V89-L108 HydrophobicContact CG1-CD1 4.41Å; V89-L108 HydrophobicContact CG1-CD2 4.02Å; V89-L108 HydrophobicContact CG1-CG 4.47Å; V89-L109 WeakPolarHBondContact CA-O 3.5Å; V89-Y110 HydrophobicContact CG2-CD1 3.62Å; V89-Y110 HydrophobicContact CG2-CE1 3.35Å; V89-Y110 HydrophobicContact CG2-CG 4.33Å
90I94Very high86.4Confident52 Ų5264.7 Ų64.727%0.26733%0.332SS..EExtended strand (participates in β ladder)trans-115.4162.417366.2171.9000110.5F28 Q88 V92 L108 L109 I111F28-I90 HydrophobicContact CE1-CD1 4.39Å; F28-I90 HydrophobicContact CZ-CD1 3.8Å; Q88-I90 HydrophobicContact CG-CG2 4.46Å; I90-V92 HydrophobicContact CD1-CG1 3.94Å; I90-V92 HydrophobicContact CG1-CG1 4.13Å; I90-L108 WeakPolarHBondContact O-CA 3.35Å; I90-L109 HydrophobicContact CD1-CD2 4.01Å; I90-L109 HydrophobicContact CG1-CB 4.02Å; I90-L109 HydrophobicContact CG1-CD2 4.06Å; I90-L109 HydrophobicContact CG1-CG 4.28Å; I90-L109 PolarHBondContact N-O 2.66Å; I90-L109 PolarHBondContact O-N 2.89Å; I90-I111 HydrophobicContact CD1-CG2 4.01Å; I90-I111 HydrophobicContact CG1-CG2 4.04Å; I90-I111 HydrophobicContact CG2-CG2 4.44Å
91T97.1Very high86.4Confident94 Ų9469.6 Ų69.658%0.57736%0.358SS*.EExtended strand (participates in β ladder)trans-104.8127.5172.2-59.10000109.2P106T91-P106 HydrophobicContact CG2-CB 3.83Å
92V97.5Very high86.8Confident18 Ų1866.1 Ų66.111%0.10935%0.347CS..EExtended strand (participates in β ladder)trans-124159.8178.2-62.30000110.7I25 F28 I90 F94 T107 L109I25-V92 HydrophobicContact CB-CG2 4.44Å; I25-V92 HydrophobicContact CG2-CG2 3.79Å; F28-V92 HydrophobicContact CE2-CG1 3.81Å; F28-V92 HydrophobicContact CZ-CG1 4.25Å; I90-V92 HydrophobicContact CD1-CG1 3.94Å; I90-V92 HydrophobicContact CG1-CG1 4.13Å; V92-F94 PolarHBondContact O-N 2.86Å; V92-T107 PolarHBondContact N-O 2.82Å; V92-T107 PolarHBondContact O-N 2.79Å; V92-L109 HydrophobicContact CG1-CB 4.31Å; V92-L109 HydrophobicContact CG1-CD2 3.77Å; V92-L109 HydrophobicContact CG2-CB 3.98Å; V92-L109 HydrophobicContact CG2-CD2 4.24Å
93T98.4Very high87.5Confident68 Ų6868.2 Ų68.242%0.41737%0.37SS..EExtended strand (participates in β ladder)trans-80.9115.4170.4-56.90000109.3Y95 P104T93-Y95 HydrophobicContact CG2-CD2 4.33Å; T93-Y95 HydrophobicContact CG2-CE1 4.09Å; T93-Y95 HydrophobicContact CG2-CE2 3.74Å; T93-Y95 WeakPolarHBondContact O-CD2 3.46Å; T93-Y95 WeakPolarHBondContact O-CE2 3.19Å; T93-P104 HydrophobicContact CG2-CB 3.73Å
94F98.4Very high88.6Confident0 Ų069.9 Ų69.90%038%0.384CS..EExtended strand (participates in β ladder)trans-84.9132.4168.2171.7-106.7000109.6F4 R21 G23 A64 V92 P96 P104 S105 T107F4-F94 AromaticContact CD2-CD2 3.71Å; F4-F94 HydrophobicContact CD2-CD2 3.71Å; F4-F94 HydrophobicContact CD2-CE2 4.05Å; F4-F94 AromaticContact CE2-CD2 3.75Å; F4-F94 HydrophobicContact CE2-CD2 3.75Å; F4-F94 AromaticContact CE2-CE2 3.84Å; F4-F94 HydrophobicContact CE2-CE2 3.84Å; R21-F94 HydrophobicContact CB-CE1 3.95Å; R21-F94 HydrophobicContact CB-CZ 4.04Å; R21-F94 WeakPolarHBondContact O-CZ 3.48Å; G23-F94 VanDerWaalsContact CA-CE2 3.47Å; A64-F94 HydrophobicContact CB-CD1 3.82Å; A64-F94 HydrophobicContact CB-CD2 3.87Å; A64-F94 HydrophobicContact CB-CE1 3.69Å; A64-F94 HydrophobicContact CB-CE2 3.74Å; A64-F94 HydrophobicContact CB-CG 3.89Å; A64-F94 HydrophobicContact CB-CZ 3.65Å; V92-F94 PolarHBondContact O-N 2.86Å; F94-P96 HydrophobicContact CD1-CG 4.01Å; F94-P96 HydrophobicContact CE1-CB 4.05Å; F94-P96 HydrophobicContact CE1-CG 3.73Å; F94-P96 WeakPolarHBondContact O-CD 3.22Å; F94-P104 CarbonylContact O-C 3.57Å; F94-P104 WeakPolarHBondContact O-CA 3.3Å; F94-P104 WeakPolarHBondContact O-CB 3.29Å; F94-S105 PolarHBondContact N-O 3.48Å; F94-S105 PolarHBondContact O-N 3.35Å; F94-T107 VanDerWaalsContact CB-OG1 3.26Å; F94-T107 WeakPolarHBondContact CB-OG1 3.39Å
95Y97.4Very high89.9Confident64 Ų6464.2 Ų64.225%0.25136%0.362SS..EExtended strand (participates in β ladder)trans-106.3106.5173.9-62.1-91.8000107.8G23 Y24 K26 T93 P104G23-Y95 CarbonylContact C-O 3.57Å; G23-Y95 WeakPolarHBondContact CA-O 3.36Å; Y24-Y95 HydrophobicContact CD2-CD2 4.13Å; Y24-Y95 HydrophobicContact CD2-CG 4.31Å; Y24-Y95 AromaticContact CE2-CD2 3.81Å; Y24-Y95 HydrophobicContact CE2-CD2 3.81Å; Y24-Y95 AromaticContact CE2-CG 3.7Å; Y24-Y95 HydrophobicContact CE2-CG 3.7Å; Y24-Y95 VanDerWaalsContact CZ-CB 3.42Å; Y24-Y95 AromaticContact CZ-CG 3.95Å; Y24-Y95 PolarHBondContact N-O 3.47Å; Y24-Y95 PolarHBondContact O-N 2.89Å; K26-Y95 HydrophobicContact CB-CE2 4.49Å; K26-Y95 HydrophobicContact CD-CE2 3.94Å; K26-Y95 HydrophobicContact CG-CD2 4.2Å; K26-Y95 HydrophobicContact CG-CE2 3.89Å; T93-Y95 HydrophobicContact CG2-CD2 4.33Å; T93-Y95 HydrophobicContact CG2-CE1 4.09Å; T93-Y95 HydrophobicContact CG2-CE2 3.74Å; T93-Y95 WeakPolarHBondContact O-CD2 3.46Å; T93-Y95 WeakPolarHBondContact O-CE2 3.19Å; Y95-P104 HydrophobicContact CD1-CB 3.93Å; Y95-P104 HydrophobicContact CD1-CG 3.61Å; Y95-P104 HydrophobicContact CE1-CB 4.08Å; Y95-P104 HydrophobicContact CE1-CG 3.91Å
96P96.6Very high91.4Very high10 Ų1067.4 Ų67.47%0.06538%0.377CS..EExtended strand (participates in β ladder)trans-54.2151.7172.7-24.233.5000110.9F94 S100 H102F94-P96 HydrophobicContact CD1-CG 4.01Å; F94-P96 HydrophobicContact CE1-CB 4.05Å; F94-P96 HydrophobicContact CE1-CG 3.73Å; F94-P96 WeakPolarHBondContact O-CD 3.22Å; P96-S100 WeakPolarHBondContact CB-OG 3.33Å; P96-H102 HydrophobicContact CB-CB 3.77Å; P96-H102 HydrophobicContact CG-CB 3.65Å
97R93.8Very high92.8Very high83 Ų8366.2 Ų66.231%0.31337%0.365SS..  trans-47.3133.2174.2172.7178.5-74-171.3-1.6109.7V22 W61 E99 S100 I156V22-R97 HydrophobicContact CG1-CB 4.47Å; V22-R97 WeakPolarHBondContact O-CB 3.32Å; V22-R97 PolarHBondContact O-N 2.67Å; W61-R97 HydrophobicContact CH2-CG 4.49Å; W61-R97 HydrophobicContact CZ3-CB 4.25Å; W61-R97 HydrophobicContact CZ3-CG 4.42Å; R97-E99 VanDerWaalsContact CD-OE2 3.23Å; R97-E99 WeakPolarHBondContact CD-OE2 3.5Å; R97-E99 WeakPolarHBondContact CG-OE2 3.22Å; R97-E99 PolarHBondContact O-N 2.92Å; R97-S100 VanDerWaalsContact O-CB 3.22Å; R97-S100 WeakPolarHBondContact O-CB 3.33Å; R97-S100 PolarHBondContact O-N 3.25Å; R97-S100 PolarHBondContact O-OG 2.98Å; R97-I156 VanDerWaalsContact NH2-C 3.25Å; R97-I156 PolarHBondContact NH2-O 2.99Å
98P85.6Confident93.6Very high87 Ų8764.9 Ų64.957%0.56536%0.361SS*.G310 helixtrans-54.1-33.9-168.6-29.736.4000115S100P98-S100 PolarHBondContact O-N 3.06Å
99E86.6Confident94.1Very high139 Ų13960.4 Ų60.465%0.6534%0.34SS*.G310 helixtrans-75.1-5.2-179-54.777.9-160.800113.7R97 N101R97-E99 VanDerWaalsContact CD-OE2 3.23Å; R97-E99 WeakPolarHBondContact CD-OE2 3.5Å; R97-E99 WeakPolarHBondContact CG-OE2 3.22Å; R97-E99 PolarHBondContact O-N 2.92Å; E99-N101 PolarHBondContact O-N 3.23Å
100S83.3Confident94.2Very high38 Ų3858.3 Ų58.327%0.26633%0.326SS..G310 helixtrans-84.4-3.4-170.170.30000115.6P96 R97 P98 H102P96-S100 WeakPolarHBondContact CB-OG 3.33Å; R97-S100 VanDerWaalsContact O-CB 3.22Å; R97-S100 WeakPolarHBondContact O-CB 3.33Å; R97-S100 PolarHBondContact O-N 3.25Å; R97-S100 PolarHBondContact O-OG 2.98Å; P98-S100 PolarHBondContact O-N 3.06Å; S100-H102 PolarHBondContact O-CD2 2.69Å; S100-H102 VanDerWaalsContact O-CD2 3.27Å; S100-H102 PolarHBondContact O-N 2.84Å
101N88.3Confident93.9Very high160 Ų16056.3 Ų56.386%0.85632%0.316SS*.  trans53.88.5-174.3-66.4-30.7000115.2E99E99-N101 PolarHBondContact O-N 3.23Å
102H92.3Very high93.1Very high84 Ų8452.2 Ų52.239%0.38929%0.292SS..PPolyproline II helixtrans-89.1137.4179.2-62.7-51.8000110.9P96 S100P96-H102 HydrophobicContact CB-CB 3.77Å; P96-H102 HydrophobicContact CG-CB 3.65Å; S100-H102 PolarHBondContact O-CD2 2.69Å; S100-H102 VanDerWaalsContact O-CD2 3.27Å; S100-H102 PolarHBondContact O-N 2.84Å
103S94.1Very high92.1Very high96 Ų9653.8 Ų53.867%0.67130%0.3SS*.PPolyproline II helixtrans-73151.7175-520000111.8
104P97.3Very high90.8Very high72 Ų7256.1 Ų56.147%0.46831%0.31SS..PPolyproline II helixtrans-54.6145.7170-24.934.8000112.3T93 F94 Y95T93-P104 HydrophobicContact CG2-CB 3.73Å; F94-P104 CarbonylContact O-C 3.57Å; F94-P104 WeakPolarHBondContact O-CA 3.3Å; F94-P104 WeakPolarHBondContact O-CB 3.29Å; Y95-P104 HydrophobicContact CD1-CB 3.93Å; Y95-P104 HydrophobicContact CD1-CG 3.61Å; Y95-P104 HydrophobicContact CE1-CB 4.08Å; Y95-P104 HydrophobicContact CE1-CG 3.91Å
105S96.4Very high89.8Confident22 Ų2263 Ų6315%0.15435%0.347CS..EExtended strand (participates in β ladder)trans-142.6148.5-175.560.80000113.4F94 T107F94-S105 PolarHBondContact N-O 3.48Å; F94-S105 PolarHBondContact O-N 3.35Å; S105-T107 PolarHBondContact O-N 3.18Å; S105-T107 PolarHBondContact O-OG1 3.28Å
106P97.9Very high89.1Confident99 Ų9960.2 Ų60.264%0.64334%0.336SS*.EExtended strand (participates in β ladder)trans-61.7131171.2-19.831.9000111T91T91-P106 HydrophobicContact CG2-CB 3.83Å
107T98Very high88.6Confident2 Ų265.2 Ų65.21%0.01237%0.369CS..EExtended strand (participates in β ladder)trans-139.9138.2-176.5-62.90000110W2 F4 A64 V92 F94 S105W2-T107 HydrophobicContact CB-CG2 3.83Å; F4-T107 HydrophobicContact CB-CG2 3.65Å; F4-T107 VanDerWaalsContact N-CG2 3.31Å; A64-T107 HydrophobicContact CB-CG2 4.38Å; V92-T107 PolarHBondContact N-O 2.82Å; V92-T107 PolarHBondContact O-N 2.79Å; F94-T107 VanDerWaalsContact CB-OG1 3.26Å; F94-T107 WeakPolarHBondContact CB-OG1 3.39Å; S105-T107 PolarHBondContact O-N 3.18Å; S105-T107 PolarHBondContact O-OG1 3.28Å
108L97.1Very high88.4Confident25 Ų2563.2 Ų63.213%0.13136%0.364CS..EExtended strand (participates in β ladder)trans-72.1138.7175.6-62.9-175.9000110.7M1 W2 V3 F4 K76 V89 I90M1-L108 HydrophobicContact CE-CD1 4.4Å; M1-L108 HydrophobicContact CG-CD1 3.74Å; M1-L108 HydrophobicContact CG-CG 4.2Å; M1-L108 HydrophobicContact SD-CD1 3.38Å; M1-L108 WeakPolarHBondContact SD-CD1 3.47Å; M1-L108 HydrophobicContact SD-CG 4.44Å; W2-L108 WeakPolarHBondContact O-CB 3.48Å; W2-L108 PolarHBondContact O-N 2.96Å; V3-L108 CarbonylContact C-O 3.6Å; V3-L108 WeakPolarHBondContact CA-O 3.44Å; V3-L108 HydrophobicContact CG2-CB 4.29Å; V3-L108 HydrophobicContact CG2-CD1 4.5Å; F4-L108 PolarHBondContact N-O 2.95Å; K76-L108 HydrophobicContact CD-CD1 4.32Å; K76-L108 HydrophobicContact CG-CD1 4.49Å; V89-L108 HydrophobicContact CG1-CB 4.25Å; V89-L108 HydrophobicContact CG1-CD1 4.41Å; V89-L108 HydrophobicContact CG1-CD2 4.02Å; V89-L108 HydrophobicContact CG1-CG 4.47Å; I90-L108 WeakPolarHBondContact O-CA 3.35Å
109L95.7Very high88.7Confident0 Ų061.8 Ų61.80%035%0.348CS..EExtended strand (participates in β ladder)trans-129123.7177.4174.165.4000109F4 Y6 I25 F28 L52 V89 I90 V92 I111F4-L109 HydrophobicContact CB-CD1 4.49Å; F4-L109 HydrophobicContact CD1-CD1 3.99Å; Y6-L109 HydrophobicContact CD1-CD1 3.61Å; Y6-L109 HydrophobicContact CE1-CD1 3.59Å; I25-L109 HydrophobicContact CD1-CD1 4.37Å; I25-L109 HydrophobicContact CD1-CD2 3.91Å; F28-L109 HydrophobicContact CE2-CD2 4.25Å; F28-L109 HydrophobicContact CZ-CD2 4.31Å; L52-L109 HydrophobicContact CD1-CD1 3.8Å; L52-L109 HydrophobicContact CD1-CD2 3.91Å; L52-L109 HydrophobicContact CD1-CG 4.4Å; V89-L109 WeakPolarHBondContact CA-O 3.5Å; I90-L109 HydrophobicContact CD1-CD2 4.01Å; I90-L109 HydrophobicContact CG1-CB 4.02Å; I90-L109 HydrophobicContact CG1-CD2 4.06Å; I90-L109 HydrophobicContact CG1-CG 4.28Å; I90-L109 PolarHBondContact N-O 2.66Å; I90-L109 PolarHBondContact O-N 2.89Å; V92-L109 HydrophobicContact CG1-CB 4.31Å; V92-L109 HydrophobicContact CG1-CD2 3.77Å; V92-L109 HydrophobicContact CG2-CB 3.98Å; V92-L109 HydrophobicContact CG2-CD2 4.24Å; L109-I111 HydrophobicContact CG-CB 4.37Å
110Y92.3Very high89.1Confident12 Ų1258.3 Ų58.35%0.04733%0.333CS..EExtended strand (participates in β ladder)trans-86.2117.5168-68.9-97.8000107.7V3 Y6 L79 D80 E83 Q88 V89V3-Y110 HydrophobicContact CG1-CD2 4.17Å; V3-Y110 HydrophobicContact CG1-CE2 4.02Å; Y6-Y110 WeakPolarHBondContact CE1-O 3.06Å; Y6-Y110 PolarHBondContact OH-O 3Å; L79-Y110 HydrophobicContact CB-CE1 4.25Å; L79-Y110 HydrophobicContact CB-CE2 3.99Å; L79-Y110 WeakPolarHBondContact CB-OH 3.39Å; L79-Y110 HydrophobicContact CD1-CE2 4.14Å; D80-Y110 WeakPolarHBondContact OD1-CE1 3.47Å; D80-Y110 PolarHBondContact OD1-OH 3.43Å; D80-Y110 VanDerWaalsContact OD1-OH 3.11Å; E83-Y110 HydrophobicContact CB-CD1 3.72Å; E83-Y110 HydrophobicContact CB-CE1 4.3Å; E83-Y110 HydrophobicContact CB-CG 4.43Å; E83-Y110 HydrophobicContact CG-CD1 3.68Å; E83-Y110 HydrophobicContact CG-CE1 4.26Å; E83-Y110 HydrophobicContact CG-CG 3.99Å; Q88-Y110 CarbonylContact O-C 3.52Å; Q88-Y110 WeakPolarHBondContact O-CA 3.28Å; V89-Y110 HydrophobicContact CG2-CD1 3.62Å; V89-Y110 HydrophobicContact CG2-CE1 3.35Å; V89-Y110 HydrophobicContact CG2-CG 4.33Å
111I88.6Confident89.6Confident10 Ų1056.8 Ų56.85%0.05132%0.324CS..EExtended strand (participates in β ladder)trans-130.1135.4-178.3-174.6170.7000109.8F28 L52 Y87 Q88 I90 L109F28-I111 HydrophobicContact CD1-CD1 3.83Å; F28-I111 HydrophobicContact CE1-CD1 3.57Å; L52-I111 HydrophobicContact CB-CD1 3.7Å; L52-I111 HydrophobicContact CB-CG1 4.02Å; Y87-I111 CarbonylContact C-O 3.58Å; Y87-I111 WeakPolarHBondContact CA-O 3.48Å; Y87-I111 VanDerWaalsContact CD1-C 3.41Å; Q88-I111 HydrophobicContact CG-CG2 3.6Å; Q88-I111 VanDerWaalsContact CG-O 3.31Å; Q88-I111 WeakPolarHBondContact CG-O 3.23Å; Q88-I111 PolarHBondContact N-O 2.84Å; Q88-I111 PolarHBondContact O-N 3.21Å; I90-I111 HydrophobicContact CD1-CG2 4.01Å; I90-I111 HydrophobicContact CG1-CG2 4.04Å; I90-I111 HydrophobicContact CG2-CG2 4.44Å; L109-I111 HydrophobicContact CG-CB 4.37Å
112G80.7Confident90.1Very high8 Ų853.5 Ų53.58%0.08231%0.311CS..EExtended strand (participates in β ladder)trans-73.8136.7173.700000109.8Y87Y87-G112 VanDerWaalsContact CD1-N 3.29Å
113N74.9Confident90.3Very high51 Ų5151 Ų5127%0.27331%0.305SS..  trans-90.8167.7170.665.9-7.1000111.3G86 D115 N116G86-N113 PolarHBondContact O-OD1 3.06Å; N113-D115 PolarHBondContact O-N 2.81Å; N113-N116 WeakPolarHBondContact O-CB 3.42Å; N113-N116 PolarHBondContact O-N 3.24Å; N113-N116 VanDerWaalsContact O-N 3.11Å; N113-N116 PolarHBondContact OD1-N 2.83Å; N113-N116 VanDerWaalsContact OD1-N 3.07Å
114D71.8Confident90.5Very high116 Ų11650.1 Ų50.162%0.6230%0.297SS*.THydrogen-bonded Turntrans-66.6-23.6178.3-66.7-23.6000112.7N116 Y119D114-N116 PolarHBondContact O-N 2.86Å; D114-Y119 HydrophobicContact CB-CD1 4.37Å; D114-Y119 HydrophobicContact CB-CE1 4.28Å; D114-Y119 VanDerWaalsContact OD1-CE1 3.3Å; D114-Y119 WeakPolarHBondContact OD1-CE1 3.43Å; D114-Y119 PolarHBondContact OD1-OH 3.09Å
115D77.9Confident90.6Very high145 Ų14549.5 Ų49.578%0.77529%0.29SS*.THydrogen-bonded Turntrans-77.2-2.8175.1-59.7-43.2000113.2N113N113-D115 PolarHBondContact O-N 2.81Å
116N81.8Confident90.7Very high5 Ų553 Ų533%0.02730%0.303CS..  trans-65.7125.3178.8-177.3-32.6000109.2Q34 G85 G86 N113 D114 N118 Y119Q34-N116 PolarHBondContact NE2-ND2 3.49Å; Q34-N116 PolarHBondContact NE2-OD1 3.28Å; G85-N116 PolarHBondContact O-ND2 2.99Å; G85-N116 PolarHBondContact O-OD1 3.4Å; G86-N116 VanDerWaalsContact C-ND2 3.33Å; G86-N116 WeakPolarHBondContact CA-ND2 3.14Å; G86-N116 PolarHBondContact O-ND2 3.42Å; G86-N116 VanDerWaalsContact O-ND2 3.1Å; N113-N116 WeakPolarHBondContact O-CB 3.42Å; N113-N116 PolarHBondContact O-N 3.24Å; N113-N116 VanDerWaalsContact O-N 3.11Å; N113-N116 PolarHBondContact OD1-N 2.83Å; N113-N116 VanDerWaalsContact OD1-N 3.07Å; D114-N116 PolarHBondContact O-N 2.86Å; N116-N118 PolarHBondContact O-N 3.3Å; N116-N118 WeakPolarHBondContact OD1-CA 3.27Å; N116-N118 WeakPolarHBondContact OD1-CB 3.26Å; N116-N118 PolarHBondContact OD1-N 3.49Å; N116-Y119 VanDerWaalsContact O-CB 3.26Å; N116-Y119 WeakPolarHBondContact O-CB 3.25Å; N116-Y119 PolarHBondContact O-N 2.93Å
117P85.4Confident90.7Very high116 Ų11652.4 Ų52.475%0.75330%0.295SS*.THydrogen-bonded Turntrans-62.5-18.6-178.326.1-36000113.6
118N89.9Confident90.7Very high41 Ų4152.3 Ų52.322%0.21929%0.294CS..THydrogen-bonded Turntrans-94.8-0.5175-69-45.8000112.7Q34 G35 N116 L120Q34-N118 VanDerWaalsContact NE2-C 3.29Å; Q34-N118 PolarHBondContact NE2-O 3.44Å; G35-N118 WeakPolarHBondContact CA-O 3.38Å; G35-N118 PolarHBondContact N-O 3.21Å; N116-N118 PolarHBondContact O-N 3.3Å; N116-N118 WeakPolarHBondContact OD1-CA 3.27Å; N116-N118 WeakPolarHBondContact OD1-CB 3.26Å; N116-N118 PolarHBondContact OD1-N 3.49Å; N118-L120 PolarHBondContact O-N 2.96Å
119Y92.8Very high90.8Very high56 Ų5651.1 Ų51.122%0.2229%0.288CS..BIsolated β-bridgetrans-69.7115.8172.7-176.2-118.8000109.8W33 T51 D114 N116W33-Y119 HydrophobicContact CB-CE2 3.89Å; T51-Y119 HydrophobicContact CG2-CD2 4.46Å; T51-Y119 HydrophobicContact CG2-CE2 4.24Å; D114-Y119 HydrophobicContact CB-CD1 4.37Å; D114-Y119 HydrophobicContact CB-CE1 4.28Å; D114-Y119 VanDerWaalsContact OD1-CE1 3.3Å; D114-Y119 WeakPolarHBondContact OD1-CE1 3.43Å; D114-Y119 PolarHBondContact OD1-OH 3.09Å; N116-Y119 VanDerWaalsContact O-CB 3.26Å; N116-Y119 WeakPolarHBondContact O-CB 3.25Å; N116-Y119 PolarHBondContact O-N 2.93Å
120L94.8Very high90.9Very high66 Ų6654 Ų5435%0.34630%0.304SS..  trans-94.3-13.2179.2-62.1179.9000112.4W33 R48 N118W33-L120 WeakPolarHBondContact O-CA 3.49Å; W33-L120 PolarHBondContact O-N 3.36Å; R48-L120 HydrophobicContact CG-CD1 4.38Å; N118-L120 PolarHBondContact O-N 2.96Å
121G94.8Very high91.2Very high6 Ų655.6 Ų55.66%0.06231%0.311CS..  trans69.2-175.3179.600000115.2W33 R48W33-G121 WeakPolarHBondContact CB-O 3.42Å; W33-G121 PolarHBondContact O-N 3.48Å; R48-G121 PolarHBondContact NH1-O 3.17Å
122P96.8Very high91.7Very high91 Ų9155.1 Ų55.159%0.59131%0.309SS*.  trans-63143.2177.226.9-34.3000111.6W33W33-P122 HydrophobicContact CD2-CB 4.22Å; W33-P122 HydrophobicContact CE3-CB 4.39Å; W33-P122 HydrophobicContact CH2-CB 3.92Å; W33-P122 HydrophobicContact CZ2-CB 3.71Å; W33-P122 HydrophobicContact CZ3-CB 4.24Å
123A97.9Very high92.6Very high31 Ų3154.8 Ų54.826%0.25631%0.305SS..  trans-150.4159.6172.900000109.3L125 I128A123-L125 PolarHBondContact O-N 2.88Å; A123-I128 HydrophobicContact CB-CD1 4.26Å; A123-I128 HydrophobicContact CB-CG1 3.87Å; A123-I128 WeakPolarHBondContact O-CD1 3.42Å
124P98.4Very high93.6Very high79 Ų7957.4 Ų57.451%0.51332%0.319SS..  trans-52.3140.2171.8-26.235.6000111.4E126 D127 I128P124-E126 PolarHBondContact O-N 2.88Å; P124-D127 HydrophobicContact CB-CB 4.4Å; P124-D127 WeakPolarHBondContact CD-OD2 3.34Å; P124-D127 WeakPolarHBondContact CG-OD2 3.15Å; P124-D127 WeakPolarHBondContact O-CB 3.23Å; P124-D127 PolarHBondContact O-N 2.78Å; P124-I128 PolarHBondContact O-N 3.03Å
125L98.1Very high94.9Very high59 Ų5952.2 Ų52.231%0.30929%0.292SS..Hα-helixtrans-56.3-36.5-179.5-69.7179.2000112.1A123 D127 I128 A129 L168 I171A123-L125 PolarHBondContact O-N 2.88Å; L125-D127 VanDerWaalsContact C-N 3.31Å; L125-D127 PolarHBondContact O-N 2.98Å; L125-I128 PolarHBondContact O-N 3.42Å; L125-A129 VanDerWaalsContact O-CB 3.22Å; L125-A129 WeakPolarHBondContact O-CB 3.37Å; L125-A129 PolarHBondContact O-N 3.41Å; L125-L168 HydrophobicContact CB-CD2 4.23Å; L125-L168 HydrophobicContact CD2-CD1 4.47Å; L125-L168 HydrophobicContact CD2-CD2 3.76Å; L125-L168 HydrophobicContact CD2-CG 3.84Å; L125-L168 WeakPolarHBondContact O-CD2 3.49Å; L125-I171 HydrophobicContact CB-CD1 3.78Å; L125-I171 HydrophobicContact CD1-CD1 4.46Å
126E98.3Very high95.9Very high94 Ų9448.6 Ų48.644%0.43928%0.276SS..Hα-helixtrans-61.7-37.9177.1-62.3-60.6153.400112.5P124 N130 R175P124-E126 PolarHBondContact O-N 2.88Å; E126-N130 WeakPolarHBondContact O-CB 3.31Å; E126-N130 VanDerWaalsContact O-CG 3.29Å; E126-N130 PolarHBondContact O-N 2.89Å; E126-N130 PolarHBondContact O-ND2 2.86Å; E126-N130 VanDerWaalsContact O-ND2 3.11Å; E126-R175 PolarHBondContact O-NH1 2.99Å; E126-R175 PolarHBondContact O-NH2 2.8Å; E126-R175 VanDerWaalsContact O-NH2 3.15Å; E126-R175 IonicContact OE2-CZ 3.95Å; E126-R175 VanDerWaalsContact OE2-CZ 3.23Å; E126-R175 IonicContact OE2-NE 2.63Å; E126-R175 IonicContact OE2-NH2 3.92Å; E126-R175 PolarHBondContact OE2-NH2 2.97Å
127D98.6Very high96.6Very high87 Ų8749 Ų4947%0.46528%0.28SS..Hα-helixtrans-74.9-43.6179.2-67-21000110.9P124 L125 A129 N130 Q131P124-D127 HydrophobicContact CB-CB 4.4Å; P124-D127 WeakPolarHBondContact CD-OD2 3.34Å; P124-D127 WeakPolarHBondContact CG-OD2 3.15Å; P124-D127 WeakPolarHBondContact O-CB 3.23Å; P124-D127 PolarHBondContact O-N 2.78Å; L125-D127 VanDerWaalsContact C-N 3.31Å; L125-D127 PolarHBondContact O-N 2.98Å; D127-A129 VanDerWaalsContact C-N 3.32Å; D127-A129 PolarHBondContact O-N 2.94Å; D127-N130 WeakPolarHBondContact O-CB 3.34Å; D127-N130 PolarHBondContact O-N 2.89Å; D127-Q131 PolarHBondContact O-N 3.43Å
128I98.8Very high97.1Very high0 Ų048.5 Ų48.50%028%0.277CS..Hα-helixtrans-57.8-48.8172.7-63.9175.3000109.5F32 R48 A123 P124 L125 N130 Q131 I132 L168F32-I128 HydrophobicContact CB-CG2 3.89Å; R48-I128 HydrophobicContact CB-CG2 4.37Å; R48-I128 HydrophobicContact CG-CG2 4.29Å; A123-I128 HydrophobicContact CB-CD1 4.26Å; A123-I128 HydrophobicContact CB-CG1 3.87Å; A123-I128 WeakPolarHBondContact O-CD1 3.42Å; P124-I128 PolarHBondContact O-N 3.03Å; L125-I128 PolarHBondContact O-N 3.42Å; I128-N130 VanDerWaalsContact C-N 3.32Å; I128-N130 PolarHBondContact O-N 2.96Å; I128-Q131 PolarHBondContact O-N 3.45Å; I128-I132 HydrophobicContact CG2-CD1 3.78Å; I128-I132 HydrophobicContact CG2-CG1 4.32Å; I128-I132 VanDerWaalsContact O-CG1 3.25Å; I128-I132 WeakPolarHBondContact O-CG1 3.43Å; I128-I132 PolarHBondContact O-N 2.93Å; I128-L168 HydrophobicContact CB-CD2 3.84Å; I128-L168 HydrophobicContact CG2-CD1 3.83Å; I128-L168 HydrophobicContact CG2-CD2 3.62Å; I128-L168 HydrophobicContact CG2-CG 4.41Å
129A98.7Very high97.3Very high0 Ų048.9 Ų48.90%028%0.283CS..Hα-helixtrans-61.1-39.2177.800000112.2L125 D127 I132 L133 L168 I171 V172L125-A129 VanDerWaalsContact O-CB 3.22Å; L125-A129 WeakPolarHBondContact O-CB 3.37Å; L125-A129 PolarHBondContact O-N 3.41Å; D127-A129 VanDerWaalsContact C-N 3.32Å; D127-A129 PolarHBondContact O-N 2.94Å; A129-I132 PolarHBondContact O-N 2.67Å; A129-L133 WeakPolarHBondContact O-CB 3.28Å; A129-L133 WeakPolarHBondContact O-CD1 3.31Å; A129-L133 VanDerWaalsContact O-CG 3.24Å; A129-L133 WeakPolarHBondContact O-CG 3.37Å; A129-L133 PolarHBondContact O-N 3.03Å; A129-L168 HydrophobicContact CB-CD2 4.31Å; A129-I171 HydrophobicContact CB-CB 4.16Å; A129-I171 HydrophobicContact CB-CG2 3.5Å; A129-V172 HydrophobicContact CB-CG2 3.69Å
130N98.3Very high97.5Very high61 Ų6147.2 Ų47.233%0.32628%0.283SS..Hα-helixtrans-62.9-44.9175.9-86.4-35.9000111.2E126 D127 I128 L133 N134 R175E126-N130 WeakPolarHBondContact O-CB 3.31Å; E126-N130 VanDerWaalsContact O-CG 3.29Å; E126-N130 PolarHBondContact O-N 2.89Å; E126-N130 PolarHBondContact O-ND2 2.86Å; E126-N130 VanDerWaalsContact O-ND2 3.11Å; D127-N130 WeakPolarHBondContact O-CB 3.34Å; D127-N130 PolarHBondContact O-N 2.89Å; I128-N130 VanDerWaalsContact C-N 3.32Å; I128-N130 PolarHBondContact O-N 2.96Å; N130-L133 PolarHBondContact O-N 3.29Å; N130-N134 PolarHBondContact O-N 3.1Å; N130-N134 PolarHBondContact O-ND2 3.22Å; N130-R175 PolarHBondContact ND2-NH2 3.45Å; N130-R175 PolarHBondContact OD1-NH1 3.28Å
131Q98.7Very high97.6Very high45 Ų4549.1 Ų49.121%0.2129%0.286CS..Hα-helixtrans-63.2-45.1176.7-171.2176.1-6.100111.2P46 R48 D127 I128 L133 N134 S135P46-Q131 PolarHBondContact O-NE2 2.97Å; R48-Q131 HydrophobicContact CG-CB 4.24Å; R48-Q131 VanDerWaalsContact CG-CD 3.46Å; R48-Q131 HydrophobicContact CG-CG 3.99Å; D127-Q131 PolarHBondContact O-N 3.43Å; I128-Q131 PolarHBondContact O-N 3.45Å; Q131-L133 VanDerWaalsContact C-N 3.33Å; Q131-L133 PolarHBondContact O-N 3.11Å; Q131-N134 PolarHBondContact O-N 3.26Å; Q131-S135 VanDerWaalsContact O-CB 3.28Å; Q131-S135 WeakPolarHBondContact O-CB 3.43Å; Q131-S135 PolarHBondContact O-N 3.2Å; Q131-S135 VanDerWaalsContact O-N 3.09Å; Q131-S135 PolarHBondContact O-OG 3.18Å
132I98.7Very high97.8Very high0 Ų048.9 Ų48.90%028%0.283CS..Hα-helixtrans-58.3-44.1176.4-69.3174.7000111.3F32 R48 I128 A129 N134 N142 T143 L146 V172F32-I132 HydrophobicContact CD1-CD1 3.87Å; F32-I132 HydrophobicContact CE1-CD1 4.23Å; F32-I132 HydrophobicContact CG-CD1 4.5Å; R48-I132 HydrophobicContact CB-CD1 4.31Å; R48-I132 HydrophobicContact CB-CG1 3.82Å; I128-I132 HydrophobicContact CG2-CD1 3.78Å; I128-I132 HydrophobicContact CG2-CG1 4.32Å; I128-I132 VanDerWaalsContact O-CG1 3.25Å; I128-I132 WeakPolarHBondContact O-CG1 3.43Å; I128-I132 PolarHBondContact O-N 2.93Å; A129-I132 PolarHBondContact O-N 2.67Å; I132-N134 VanDerWaalsContact C-N 3.27Å; I132-N134 PolarHBondContact O-N 3.2Å; I132-N142 HydrophobicContact CG2-CB 4.32Å; I132-N142 WeakPolarHBondContact O-CB 3.02Å; I132-T143 HydrophobicContact CG2-CG2 4.07Å; I132-L146 HydrophobicContact CD1-CD2 4.18Å; I132-L146 HydrophobicContact CG2-CB 4.34Å; I132-L146 HydrophobicContact CG2-CD2 4.08Å; I132-V172 HydrophobicContact CB-CG2 4.49Å; I132-V172 HydrophobicContact CG2-CG2 4.24Å
133L98.2Very high97.9Very high1 Ų144.9 Ų44.91%0.00526%0.257CS..Hα-helixtrans-61.6-35-178.9-79.6164.2000113.4A129 N130 Q131 R141 T143 V172 R175 L176A129-L133 WeakPolarHBondContact O-CB 3.28Å; A129-L133 WeakPolarHBondContact O-CD1 3.31Å; A129-L133 VanDerWaalsContact O-CG 3.24Å; A129-L133 WeakPolarHBondContact O-CG 3.37Å; A129-L133 PolarHBondContact O-N 3.03Å; N130-L133 PolarHBondContact O-N 3.29Å; Q131-L133 VanDerWaalsContact C-N 3.33Å; Q131-L133 PolarHBondContact O-N 3.11Å; L133-R141 PolarHBondContact O-NH2 3.42Å; L133-T143 HydrophobicContact CD2-CG2 4.16Å; L133-V172 HydrophobicContact CD2-CG1 3.75Å; L133-V172 HydrophobicContact CG-CG1 4.14Å; L133-V172 HydrophobicContact CG-CG2 4.42Å; L133-R175 HydrophobicContact CD1-CB 3.71Å; L133-R175 VanDerWaalsContact CD1-CD 3.42Å; L133-R175 HydrophobicContact CD1-CG 4.24Å; L133-L176 HydrophobicContact CD2-CD1 4.35Å; L133-L176 HydrophobicContact CD2-CD2 3.61Å; L133-L176 HydrophobicContact CD2-CG 3.63Å
134N97.8Very high97.9Very high106 Ų10647.1 Ų47.157%0.56726%0.262SS*.Hα-helixtrans-102.4-2.6-170.3-59.4-35.5000113.3N130 Q131 I132 R179N130-N134 PolarHBondContact O-N 3.1Å; N130-N134 PolarHBondContact O-ND2 3.22Å; Q131-N134 PolarHBondContact O-N 3.26Å; I132-N134 VanDerWaalsContact C-N 3.27Å; I132-N134 PolarHBondContact O-N 3.2Å; N134-R179 PolarHBondContact OD1-NH1 2.97Å; N134-R179 PolarHBondContact OD1-NH2 2.72Å; N134-R179 VanDerWaalsContact OD1-NH2 3.08Å
135S98.3Very high97.9Very high8 Ų844 Ų446%0.05624%0.241CC..  trans-99.6138.4-177.3-58.50000112.5R40 P46 Q131 N142R40-S135 CarbonylContact O-C 3.16Å; P46-S135 PolarHBondContact O-OG 2.77Å; Q131-S135 VanDerWaalsContact O-CB 3.28Å; Q131-S135 WeakPolarHBondContact O-CB 3.43Å; Q131-S135 PolarHBondContact O-N 3.2Å; Q131-S135 VanDerWaalsContact O-N 3.09Å; Q131-S135 PolarHBondContact O-OG 3.18Å; S135-N142 WeakPolarHBondContact O-CB 3.46Å; S135-N142 PolarHBondContact O-N 2.91Å
136T98.5Very high98Very high69 Ų6941.2 Ų41.242%0.42323%0.226SC..EExtended strand (participates in β ladder)trans-145.9137.5173.8-64.30000108R40 G41 R141R40-T136 CarbonylContact O-C 3.54Å; R40-T136 PolarHBondContact O-N 3.47Å; G41-T136 WeakPolarHBondContact CA-O 3.45Å; T136-R141 HydrophobicContact CG2-CG 4.49Å
137G97.1Very high97.9Very high12 Ų1238.8 Ų38.812%0.12421%0.214CC..EExtended strand (participates in β ladder)trans-132.4-172.9177.200000111.9H39 G41 S139 G140H39-G137 CarbonylContact O-C 3.52Å; H39-G137 VanDerWaalsContact O-CA 3.25Å; H39-G137 WeakPolarHBondContact O-CA 3.49Å; G41-G137 VanDerWaalsContact O-CA 3.29Å; G41-G137 WeakPolarHBondContact O-CA 3.28Å; G137-S139 PolarHBondContact O-N 3.43Å; G137-S139 VanDerWaalsContact O-N 3.07Å; G137-G140 PolarHBondContact N-O 2.94Å; G137-G140 VanDerWaalsContact N-O 3.1Å; G137-G140 PolarHBondContact O-N 2.86Å
138P95.7Very high97.9Very high107 Ų10738.4 Ų38.470%0.69521%0.209SC*.THydrogen-bonded Turntrans-55.2-25.7-179.3-28.636.3000115.1D38D38-P138 VanDerWaalsContact O-CD 3.26Å; D38-P138 WeakPolarHBondContact O-CD 3.23Å; D38-P138 VanDerWaalsContact O-CG 3.24Å; D38-P138 WeakPolarHBondContact O-CG 3.44Å
139S94.1Very high97.9Very high48 Ų4838.4 Ų38.434%0.33621%0.209SC..THydrogen-bonded Turntrans-94.412.2177.9-57.60000113.9H39 R40 G137H39-S139 PolarHBondContact ND1-OG 3.45Å; H39-S139 WeakPolarHBondContact O-CA 3.48Å; H39-S139 VanDerWaalsContact O-CB 3.32Å; H39-S139 WeakPolarHBondContact O-CB 3.45Å; H39-S139 PolarHBondContact O-N 2.7Å; R40-S139 VanDerWaalsContact CZ-O 3.27Å; R40-S139 PolarHBondContact NH1-O 3.11Å; G137-S139 PolarHBondContact O-N 3.43Å; G137-S139 VanDerWaalsContact O-N 3.07Å
140G96.7Very high97.8Very high22 Ų2238.4 Ų38.423%0.22721%0.209CC..EExtended strand (participates in β ladder)trans103.3-167.9178.100000113.7G137G137-G140 PolarHBondContact N-O 2.94Å; G137-G140 VanDerWaalsContact N-O 3.1Å; G137-G140 PolarHBondContact O-N 2.86Å
141R98.3Very high97.7Very high106 Ų10640.6 Ų40.640%0.422%0.218SC..EExtended strand (participates in β ladder)trans-67.4147.2-176.8-59-178.766.694.95.7110.8R40 L133 T136 T143 E144R40-R141 PolarHBondContact NH1-O 2.81Å; L133-R141 PolarHBondContact O-NH2 3.42Å; T136-R141 HydrophobicContact CG2-CG 4.49Å; R141-T143 WeakPolarHBondContact CB-OG1 3.44Å; R141-T143 PolarHBondContact NE-OG1 2.96Å; R141-T143 PolarHBondContact O-N 3.26Å; R141-E144 HydrophobicContact CB-CG 4.1Å; R141-E144 WeakPolarHBondContact CG-OE1 3.47Å; R141-E144 WeakPolarHBondContact O-CB 2.89Å; R141-E144 PolarHBondContact O-N 3.08Å
142N98.6Very high97.6Very high0 Ų039.1 Ų39.10%021%0.213CC..Hα-helixtrans-68.5-26.9173.5-155.6113.6000111.9R40 G47 R48 I132 S135 E144 Y145 L146R40-N142 HydrophobicContact CB-CB 4.08Å; R40-N142 WeakPolarHBondContact CB-OD1 3.39Å; R40-N142 PolarHBondContact O-OD1 2.9Å; G47-N142 WeakPolarHBondContact CA-OD1 3.38Å; R48-N142 PolarHBondContact N-OD1 3.32Å; R48-N142 PolarHBondContact O-ND2 3.3Å; R48-N142 PolarHBondContact O-OD1 3.41Å; I132-N142 HydrophobicContact CG2-CB 4.32Å; I132-N142 WeakPolarHBondContact O-CB 3.02Å; S135-N142 WeakPolarHBondContact O-CB 3.46Å; S135-N142 PolarHBondContact O-N 2.91Å; N142-E144 VanDerWaalsContact C-N 3.3Å; N142-E144 PolarHBondContact O-N 3Å; N142-Y145 WeakPolarHBondContact O-CB 3.26Å; N142-Y145 PolarHBondContact O-N 3.23Å; N142-L146 PolarHBondContact O-N 3.28Å
143T98.6Very high97.4Very high8 Ų839.1 Ų39.15%0.04921%0.213CC..Hα-helixtrans-61.2-37.217351.70000112.3I132 L133 R141 Y145 L146 F147 V172I132-T143 HydrophobicContact CG2-CG2 4.07Å; L133-T143 HydrophobicContact CD2-CG2 4.16Å; R141-T143 WeakPolarHBondContact CB-OG1 3.44Å; R141-T143 PolarHBondContact NE-OG1 2.96Å; R141-T143 PolarHBondContact O-N 3.26Å; T143-Y145 VanDerWaalsContact C-N 3.34Å; T143-Y145 PolarHBondContact O-N 3.39Å; T143-L146 PolarHBondContact O-N 2.6Å; T143-F147 WeakPolarHBondContact O-CD2 3.25Å; T143-F147 VanDerWaalsContact O-CG 3.28Å; T143-F147 WeakPolarHBondContact O-CG 3.08Å; T143-F147 PolarHBondContact O-N 3.38Å; T143-V172 HydrophobicContact CG2-CG1 3.93Å
144E98.3Very high97.2Very high78 Ų7843.8 Ų43.836%0.36423%0.23SC..Hα-helixtrans-64.2-40.3176.8-69.6161.7-153.800111.6R40 R141 N142 F147 Q148R40-E144 IonicContact NH1-OE2 2.74Å; R141-E144 HydrophobicContact CB-CG 4.1Å; R141-E144 WeakPolarHBondContact CG-OE1 3.47Å; R141-E144 WeakPolarHBondContact O-CB 2.89Å; R141-E144 PolarHBondContact O-N 3.08Å; N142-E144 VanDerWaalsContact C-N 3.3Å; N142-E144 PolarHBondContact O-N 3Å; E144-F147 PolarHBondContact O-N 3.4Å; E144-Q148 VanDerWaalsContact O-CB 3.29Å; E144-Q148 WeakPolarHBondContact O-CB 3.28Å; E144-Q148 VanDerWaalsContact O-CG 3.22Å; E144-Q148 WeakPolarHBondContact O-CG 3.21Å; E144-Q148 PolarHBondContact O-N 2.89Å
145Y98.3Very high97Very high14 Ų1443.4 Ų43.46%0.05523%0.232CC..Hα-helixtrans-59.7-48.9175.6178.8-90000111.6W11 F32 R40 V49 V50 N142 T143 F147 L149W11-Y145 AromaticContact CH2-CD2 3.6Å; W11-Y145 HydrophobicContact CH2-CD2 3.6Å; W11-Y145 AromaticContact CH2-CE2 3.68Å; W11-Y145 HydrophobicContact CH2-CE2 3.68Å; W11-Y145 HydrophobicContact CH2-CG 4.22Å; W11-Y145 HydrophobicContact CZ2-CD2 4.03Å; W11-Y145 HydrophobicContact CZ2-CE2 4.4Å; F32-Y145 AromaticContact CE1-CD1 3.92Å; F32-Y145 HydrophobicContact CE1-CD1 3.92Å; F32-Y145 AromaticContact CE1-CE1 3.81Å; F32-Y145 HydrophobicContact CE1-CE1 3.81Å; F32-Y145 HydrophobicContact CZ-CE1 4.29Å; R40-Y145 HydrophobicContact CG-CD2 4.21Å; R40-Y145 HydrophobicContact CG-CG 4.23Å; V49-Y145 HydrophobicContact CB-CE1 3.93Å; V49-Y145 HydrophobicContact CB-CE2 4.4Å; V49-Y145 HydrophobicContact CG1-CD1 4.18Å; V49-Y145 HydrophobicContact CG1-CD2 4.32Å; V49-Y145 HydrophobicContact CG1-CE1 3.99Å; V49-Y145 HydrophobicContact CG1-CE2 4.1Å; V49-Y145 HydrophobicContact CG1-CG 4.34Å; V50-Y145 HydrophobicContact CG1-CE1 4.41Å; V50-Y145 WeakPolarHBondContact CG2-OH 3.5Å; V50-Y145 PolarHBondContact N-OH 2.73Å; N142-Y145 WeakPolarHBondContact O-CB 3.26Å; N142-Y145 PolarHBondContact O-N 3.23Å; T143-Y145 VanDerWaalsContact C-N 3.34Å; T143-Y145 PolarHBondContact O-N 3.39Å; Y145-F147 PolarHBondContact O-N 3.04Å; Y145-L149 HydrophobicContact CE1-CD2 4.24Å; Y145-L149 WeakPolarHBondContact O-CB 3.24Å; Y145-L149 PolarHBondContact O-N 3.14Å
146L98.6Very high96.7Very high0 Ų043.6 Ų43.60%023%0.233CC..Hα-helixtrans-58.1-48.9178.7172.762.4000110.9F32 I132 N142 T143 L149 A150 L165 L168 V172F32-L146 HydrophobicContact CE1-CB 4.41Å; F32-L146 HydrophobicContact CE1-CD1 3.91Å; F32-L146 HydrophobicContact CE2-CD1 3.96Å; F32-L146 HydrophobicContact CZ-CD1 3.39Å; I132-L146 HydrophobicContact CD1-CD2 4.18Å; I132-L146 HydrophobicContact CG2-CB 4.34Å; I132-L146 HydrophobicContact CG2-CD2 4.08Å; N142-L146 PolarHBondContact O-N 3.28Å; T143-L146 PolarHBondContact O-N 2.6Å; L146-L149 PolarHBondContact O-N 3.37Å; L146-A150 VanDerWaalsContact O-CB 3.31Å; L146-A150 WeakPolarHBondContact O-CB 3.45Å; L146-A150 PolarHBondContact O-N 2.9Å; L146-L165 HydrophobicContact CD1-CD1 3.75Å; L146-L168 HydrophobicContact CD1-CB 4.17Å; L146-L168 HydrophobicContact CD2-CB 4.47Å; L146-V172 HydrophobicContact CD2-CB 3.82Å; L146-V172 HydrophobicContact CD2-CG1 4.12Å; L146-V172 HydrophobicContact CD2-CG2 3.6Å
147F98.3Very high96.1Very high43 Ų4341.7 Ų41.719%0.18922%0.219CC..Hα-helixtrans-70.5-38.5-176.8-62.2-23.6000113.2T143 E144 Y145 A150 E151 E169 V172 R173 L176T143-F147 WeakPolarHBondContact O-CD2 3.25Å; T143-F147 VanDerWaalsContact O-CG 3.28Å; T143-F147 WeakPolarHBondContact O-CG 3.08Å; T143-F147 PolarHBondContact O-N 3.38Å; E144-F147 PolarHBondContact O-N 3.4Å; Y145-F147 PolarHBondContact O-N 3.04Å; F147-A150 PolarHBondContact O-N 3.2Å; F147-E151 WeakPolarHBondContact O-CB 3.46Å; F147-E151 PolarHBondContact O-N 2.9Å; F147-E169 HydrophobicContact CD1-CG 3.94Å; F147-E169 HydrophobicContact CE1-CG 3.98Å; F147-V172 HydrophobicContact CE1-CB 4.33Å; F147-V172 HydrophobicContact CE1-CG1 3.93Å; F147-V172 HydrophobicContact CZ-CB 4.46Å; F147-V172 HydrophobicContact CZ-CG1 3.69Å; F147-R173 HydrophobicContact CE1-CG 3.71Å; F147-R173 HydrophobicContact CZ-CG 3.8Å; F147-L176 HydrophobicContact CE2-CD1 3.83Å; F147-L176 HydrophobicContact CZ-CD1 3.82Å
148Q98.3Very high95.3Very high78 Ų7844.4 Ų44.436%0.36424%0.235SC..Hα-helixtrans-64.4-41.8174.5-73.5173.6400111.2W11 E144 A152W11-Q148 HydrophobicContact CD2-CB 3.97Å; W11-Q148 VanDerWaalsContact CE2-OE1 3.25Å; W11-Q148 HydrophobicContact CE3-CB 4.42Å; W11-Q148 HydrophobicContact CG-CB 4.38Å; W11-Q148 HydrophobicContact CH2-CB 4.17Å; W11-Q148 HydrophobicContact CZ2-CB 3.73Å; E144-Q148 VanDerWaalsContact O-CB 3.29Å; E144-Q148 WeakPolarHBondContact O-CB 3.28Å; E144-Q148 VanDerWaalsContact O-CG 3.22Å; E144-Q148 WeakPolarHBondContact O-CG 3.21Å; E144-Q148 PolarHBondContact O-N 2.89Å; Q148-A152 VanDerWaalsContact O-CB 3.23Å; Q148-A152 WeakPolarHBondContact O-CB 3.35Å; Q148-A152 PolarHBondContact O-N 2.95Å
149L97.7Very high94.1Very high0 Ų049.1 Ų49.10%025%0.247CC..Hα-helixtrans-64.4-46.3175.3-17958.1000111.5I10 W11 F32 V50 Y145 L146 E151 A152 V153 L165I10-L149 HydrophobicContact CD1-CD1 3.86Å; W11-L149 HydrophobicContact CE3-CB 4.48Å; W11-L149 HydrophobicContact CH2-CB 4.12Å; W11-L149 HydrophobicContact CZ3-CB 3.61Å; W11-L149 HydrophobicContact CZ3-CD1 3.93Å; W11-L149 HydrophobicContact CZ3-CG 4.32Å; F32-L149 HydrophobicContact CE2-CD2 4.29Å; F32-L149 HydrophobicContact CZ-CD2 3.9Å; V50-L149 HydrophobicContact CB-CD2 4.47Å; V50-L149 HydrophobicContact CG1-CD2 3.46Å; V50-L149 VanDerWaalsContact CG1-CD2 3.46Å; V50-L149 HydrophobicContact CG2-CD2 4.18Å; Y145-L149 HydrophobicContact CE1-CD2 4.24Å; Y145-L149 WeakPolarHBondContact O-CB 3.24Å; Y145-L149 PolarHBondContact O-N 3.14Å; L146-L149 PolarHBondContact O-N 3.37Å; L149-E151 VanDerWaalsContact C-N 3.34Å; L149-E151 PolarHBondContact O-N 3.1Å; L149-A152 PolarHBondContact O-N 3.16Å; L149-V153 HydrophobicContact CD1-CG2 3.8Å; L149-V153 HydrophobicContact CG-CG2 4.28Å; L149-V153 WeakPolarHBondContact O-CB 3.36Å; L149-V153 VanDerWaalsContact O-CG2 3.31Å; L149-V153 WeakPolarHBondContact O-CG2 3.38Å; L149-V153 PolarHBondContact O-N 2.97Å; L149-L165 HydrophobicContact CB-CD1 4.41Å; L149-L165 HydrophobicContact CD2-CD1 3.99Å; L149-L165 HydrophobicContact CG-CD1 4.01Å; L149-L165 HydrophobicContact CG-CD2 4.11Å
150A96.8Very high92.6Very high0 Ų051.6 Ų51.60%026%0.257CS..Hα-helixtrans-60.7-43.6-179.500000111.6L146 F147 R154 L165 F166 E169L146-A150 VanDerWaalsContact O-CB 3.31Å; L146-A150 WeakPolarHBondContact O-CB 3.45Å; L146-A150 PolarHBondContact O-N 2.9Å; F147-A150 PolarHBondContact O-N 3.2Å; A150-R154 WeakPolarHBondContact O-CB 3.39Å; A150-R154 PolarHBondContact O-N 2.58Å; A150-L165 HydrophobicContact CB-CD1 4.13Å; A150-L165 HydrophobicContact CB-CG 4.24Å; A150-F166 HydrophobicContact CB-CD1 4.49Å; A150-F166 HydrophobicContact CB-CE1 4.27Å; A150-E169 HydrophobicContact CB-CB 4.35Å; A150-E169 HydrophobicContact CB-CG 4.24Å
151E96.3Very high91.6Very high108 Ų10854.1 Ų54.151%0.50527%0.269SS..Hα-helixtrans-61.9-48174-17260.7-154.900112.7F147 L149 V153 R154 T155F147-E151 WeakPolarHBondContact O-CB 3.46Å; F147-E151 PolarHBondContact O-N 2.9Å; L149-E151 VanDerWaalsContact C-N 3.34Å; L149-E151 PolarHBondContact O-N 3.1Å; E151-V153 VanDerWaalsContact C-N 3.35Å; E151-V153 PolarHBondContact O-N 2.78Å; E151-R154 WeakPolarHBondContact O-CB 2.81Å; E151-R154 PolarHBondContact O-N 2.78Å; E151-R154 IonicContact OE2-CZ 2.58Å; E151-R154 IonicContact OE2-NH1 2.78Å; E151-R154 PolarHBondContact OE2-NH1 2.7Å; E151-T155 PolarHBondContact O-N 2.89Å; E151-T155 VanDerWaalsContact O-N 3.11Å; E151-T155 PolarHBondContact O-OG1 3.45Å
152A96.1Very high91.2Very high14 Ų1450 Ų5012%0.11626%0.255CS..Hα-helixtrans-62.4-43.3-179.600000111.5I10 W11 Q148 L149 T155 I156I10-A152 HydrophobicContact CB-CB 4.25Å; I10-A152 HydrophobicContact CG2-CB 3.6Å; W11-A152 HydrophobicContact CB-CB 4.09Å; W11-A152 HydrophobicContact CE3-CB 4.4Å; Q148-A152 VanDerWaalsContact O-CB 3.23Å; Q148-A152 WeakPolarHBondContact O-CB 3.35Å; Q148-A152 PolarHBondContact O-N 2.95Å; L149-A152 PolarHBondContact O-N 3.16Å; A152-T155 WeakPolarHBondContact O-CB 3.47Å; A152-T155 PolarHBondContact O-N 3.03Å; A152-I156 WeakPolarHBondContact O-CG1 3.5Å; A152-I156 PolarHBondContact O-N 2.91Å
153V95.3Very high91Very high0 Ų059 Ų590%029%0.289CS..Hα-helixtrans-64.3-43.3176.4172.40000111.3I10 L149 E151 T155 I156 M157 D162 L165 F166I10-V153 HydrophobicContact CD1-CG2 4.06Å; L149-V153 HydrophobicContact CD1-CG2 3.8Å; L149-V153 HydrophobicContact CG-CG2 4.28Å; L149-V153 WeakPolarHBondContact O-CB 3.36Å; L149-V153 VanDerWaalsContact O-CG2 3.31Å; L149-V153 WeakPolarHBondContact O-CG2 3.38Å; L149-V153 PolarHBondContact O-N 2.97Å; E151-V153 VanDerWaalsContact C-N 3.35Å; E151-V153 PolarHBondContact O-N 2.78Å; V153-T155 PolarHBondContact O-N 3.19Å; V153-I156 PolarHBondContact O-N 3.43Å; V153-I156 VanDerWaalsContact O-N 3.1Å; V153-M157 HydrophobicContact CG1-CB 4.29Å; V153-M157 HydrophobicContact CG1-SD 4.17Å; V153-M157 WeakPolarHBondContact O-CB 3.45Å; V153-M157 PolarHBondContact O-N 3.43Å; V153-D162 HydrophobicContact CG1-CB 4.36Å; V153-L165 HydrophobicContact CB-CD2 3.73Å; V153-L165 HydrophobicContact CG1-CD2 3.96Å; V153-L165 HydrophobicContact CG2-CD2 3.66Å; V153-F166 HydrophobicContact CG1-CE2 4.37Å; V153-F166 HydrophobicContact CG1-CZ 4.08Å
154R93.8Very high91Very high98 Ų9859.9 Ų59.937%0.3729%0.293SS..Hα-helixtrans-55.9-32.7174.5-118.2174.7-83.4107.63.6112.9A150 E151 F166 E169A150-R154 WeakPolarHBondContact O-CB 3.39Å; A150-R154 PolarHBondContact O-N 2.58Å; E151-R154 WeakPolarHBondContact O-CB 2.81Å; E151-R154 PolarHBondContact O-N 2.78Å; E151-R154 IonicContact OE2-CZ 2.58Å; E151-R154 IonicContact OE2-NH1 2.78Å; E151-R154 PolarHBondContact OE2-NH1 2.7Å; R154-F166 HydrophobicContact CB-CE1 4.48Å; R154-F166 HydrophobicContact CB-CZ 4.36Å; R154-F166 HydrophobicContact CG-CE1 3.89Å; R154-F166 HydrophobicContact CG-CZ 3.83Å; R154-F166 VanDerWaalsContact NE-CE1 3.3Å; R154-E169 IonicContact CZ-OE1 2.57Å; R154-E169 IonicContact CZ-OE2 2.89Å; R154-E169 IonicContact NH2-OE1 3.57Å; R154-E169 PolarHBondContact NH2-OE1 3.11Å; R154-E169 IonicContact NH2-OE2 3.28Å; R154-E169 PolarHBondContact NH2-OE2 3.48Å
155T93Very high90.9Very high98 Ų9856.2 Ų56.260%0.60128%0.275SS*.Hα-helixtrans-76.7-32.4179.1-56.30000112.8E151 A152 V153E151-T155 PolarHBondContact O-N 2.89Å; E151-T155 VanDerWaalsContact O-N 3.11Å; E151-T155 PolarHBondContact O-OG1 3.45Å; A152-T155 WeakPolarHBondContact O-CB 3.47Å; A152-T155 PolarHBondContact O-N 3.03Å; V153-T155 PolarHBondContact O-N 3.19Å
156I92.1Very high90.8Very high13 Ų1357.5 Ų57.57%0.06728%0.281CS..Hα-helixtrans-101.6-20.4-170.466.3160.5000114.7I10 V22 W61 G62 V63 R97 A152 V153I10-I156 HydrophobicContact CD1-CD1 4.18Å; I10-I156 HydrophobicContact CG2-CD1 3.87Å; V22-I156 HydrophobicContact CG1-CB 3.69Å; V22-I156 HydrophobicContact CG1-CG2 4.24Å; V22-I156 WeakPolarHBondContact CG1-O 3.38Å; V22-I156 HydrophobicContact CG2-CB 4.23Å; V22-I156 HydrophobicContact CG2-CG2 3.82Å; W61-I156 HydrophobicContact CB-CD1 4.34Å; W61-I156 VanDerWaalsContact CE3-O 3.23Å; W61-I156 WeakPolarHBondContact CZ3-O 3.48Å; G62-I156 VanDerWaalsContact CA-CD1 3.48Å; V63-I156 HydrophobicContact CG2-CD1 4.39Å; R97-I156 VanDerWaalsContact NH2-C 3.25Å; R97-I156 PolarHBondContact NH2-O 2.99Å; A152-I156 WeakPolarHBondContact O-CG1 3.5Å; A152-I156 PolarHBondContact O-N 2.91Å; V153-I156 PolarHBondContact O-N 3.43Å; V153-I156 VanDerWaalsContact O-N 3.1Å
157M87Confident90.8Very high29 Ų2960 Ų6014%0.14330%0.299CS..  trans-97.7132.7-175.3-169.9163.6-177.500110.8W61 V153 D160 D162W61-M157 HydrophobicContact CB-CB 4.07Å; W61-M157 HydrophobicContact CB-CG 4.05Å; W61-M157 HydrophobicContact CB-SD 4.05Å; W61-M157 VanDerWaalsContact CD1-CE 3.46Å; W61-M157 HydrophobicContact CD2-CB 4.28Å; W61-M157 HydrophobicContact CD2-CG 4.05Å; W61-M157 HydrophobicContact CG-CB 3.96Å; W61-M157 HydrophobicContact CG-CE 4.35Å; W61-M157 HydrophobicContact CG-CG 3.58Å; W61-M157 HydrophobicContact CG-SD 3.94Å; V153-M157 HydrophobicContact CG1-CB 4.29Å; V153-M157 HydrophobicContact CG1-SD 4.17Å; V153-M157 WeakPolarHBondContact O-CB 3.45Å; V153-M157 PolarHBondContact O-N 3.43Å; M157-D160 HydrophobicContact CE-CB 4.16Å; M157-D160 WeakPolarHBondContact CE-O 3.4Å; M157-D162 HydrophobicContact SD-CB 4.46Å
158P78.8Confident90.8Very high69 Ų6957.9 Ų57.945%0.44829%0.29SS..  trans-72179.9167.732.6-33.2000110.7W61 D160W61-P158 HydrophobicContact CH2-CG 3.62Å; W61-P158 HydrophobicContact CZ2-CG 3.34Å; W61-P158 HydrophobicContact CZ3-CG 4.45Å; P158-D160 PolarHBondContact O-N 3.18Å
159E70.9Confident90.8Very high206 Ų20654.9 Ų54.996%0.96328%0.276SS*.SBendtrans-5790.6-173.5-60.6-167.5178.900114.2
160D63.2Low90.8Very high100 Ų10057.5 Ų57.554%0.53530%0.297SS..SBendtrans-172.5115.6157.1-1739.5000106.5M157 P158 D162M157-D160 HydrophobicContact CE-CB 4.16Å; M157-D160 WeakPolarHBondContact CE-O 3.4Å; P158-D160 PolarHBondContact O-N 3.18Å; D160-D162 PolarHBondContact O-N 3.49Å
161P74.6Confident90.9Very high74 Ų7458.5 Ų58.548%0.48130%0.302SS..  trans-75.5132.2-174.326.1-30.6000110.9R163 F166P161-R163 HydrophobicContact CG-CG 4.43Å; P161-R163 WeakPolarHBondContact O-CG 3.22Å; P161-R163 PolarHBondContact O-N 3.39Å; P161-F166 HydrophobicContact CB-CD2 3.54Å; P161-F166 HydrophobicContact CB-CE2 4.03Å
162D91.2Very high91Very high21 Ų2153.3 Ų53.311%0.11228%0.278CS..  trans-54.886.5157.2-174.2-30.8000108.6R30 V153 M157 D160 H164 L165 F166R30-D162 IonicContact CZ-OD2 3.96Å; R30-D162 VanDerWaalsContact CZ-OD2 3.25Å; R30-D162 IonicContact NE-OD2 2.73Å; R30-D162 PolarHBondContact NE-OD2 2.74Å; R30-D162 IonicContact NH2-OD2 3.1Å; R30-D162 PolarHBondContact NH2-OD2 2.98Å; V153-D162 HydrophobicContact CG1-CB 4.36Å; M157-D162 HydrophobicContact SD-CB 4.46Å; D160-D162 PolarHBondContact O-N 3.49Å; D162-H164 PolarHBondContact O-N 2.81Å; D162-L165 HydrophobicContact CB-CB 3.97Å; D162-L165 HydrophobicContact CB-CD2 4.35Å; D162-L165 VanDerWaalsContact CG-CB 3.48Å; D162-L165 PolarHBondContact O-N 3.11Å; D162-L165 VanDerWaalsContact O-N 3.1Å; D162-L165 WeakPolarHBondContact OD1-CB 3.46Å; D162-L165 PolarHBondContact OD1-N 2.88Å; D162-L165 VanDerWaalsContact OD1-N 3.16Å; D162-F166 HydrophobicContact CB-CD2 4.28Å; D162-F166 HydrophobicContact CB-CE2 4.18Å; D162-F166 VanDerWaalsContact O-CD2 3.23Å; D162-F166 WeakPolarHBondContact O-CD2 3.37Å; D162-F166 PolarHBondContact O-N 3.15Å
163R94.3Very high91.1Very high189 Ų18958.3 Ų58.371%0.71329%0.294SS*.Hα-helixtrans-59.3-39.8-165.5-66-170.8-178.3-160.20.1110.7P161 S167P161-R163 HydrophobicContact CG-CG 4.43Å; P161-R163 WeakPolarHBondContact O-CG 3.22Å; P161-R163 PolarHBondContact O-N 3.39Å; R163-S167 WeakPolarHBondContact O-CB 3.47Å; R163-S167 PolarHBondContact O-N 3.41Å; R163-S167 PolarHBondContact O-OG 3.31Å
164H97.2Very high91.2Very high26 Ų2662.9 Ų62.912%0.1232%0.315CS..Hα-helixtrans-62-49.3178.3-176.779.6000111.6F32 W33 D162 L168F32-H164 AromaticContact CD2-CD2 3.84Å; F32-H164 AromaticContact CD2-NE2 3.8Å; F32-H164 PolarHBondContact N-NE2 3.38Å; W33-H164 AromaticContact NE1-CE1 3.93Å; D162-H164 PolarHBondContact O-N 2.81Å; H164-L168 WeakPolarHBondContact NE2-CD1 3.49Å; H164-L168 WeakPolarHBondContact O-CB 3.3Å; H164-L168 WeakPolarHBondContact O-CG 3.39Å; H164-L168 PolarHBondContact O-N 3.01Å; H164-L168 VanDerWaalsContact O-N 3.11Å
165L97.5Very high91.4Very high0 Ų060.4 Ų60.40%031%0.306CS..Hα-helixtrans-61.2-50178174.161.8000112.1F32 L146 L149 A150 V153 D162 L168 E169F32-L165 HydrophobicContact CE2-CD1 3.57Å; F32-L165 HydrophobicContact CZ-CD1 3.75Å; L146-L165 HydrophobicContact CD1-CD1 3.75Å; L149-L165 HydrophobicContact CB-CD1 4.41Å; L149-L165 HydrophobicContact CD2-CD1 3.99Å; L149-L165 HydrophobicContact CG-CD1 4.01Å; L149-L165 HydrophobicContact CG-CD2 4.11Å; A150-L165 HydrophobicContact CB-CD1 4.13Å; A150-L165 HydrophobicContact CB-CG 4.24Å; V153-L165 HydrophobicContact CB-CD2 3.73Å; V153-L165 HydrophobicContact CG1-CD2 3.96Å; V153-L165 HydrophobicContact CG2-CD2 3.66Å; D162-L165 HydrophobicContact CB-CB 3.97Å; D162-L165 HydrophobicContact CB-CD2 4.35Å; D162-L165 VanDerWaalsContact CG-CB 3.48Å; D162-L165 PolarHBondContact O-N 3.11Å; D162-L165 VanDerWaalsContact O-N 3.1Å; D162-L165 WeakPolarHBondContact OD1-CB 3.46Å; D162-L165 PolarHBondContact OD1-N 2.88Å; D162-L165 VanDerWaalsContact OD1-N 3.16Å; L165-L168 PolarHBondContact O-N 2.93Å; L165-E169 PolarHBondContact O-N 2.83Å
166F96.8Very high91.5Very high41 Ų4157.7 Ų57.718%0.1829%0.287CS..Hα-helixtrans-75-31.3-174.7-66.2-56.9000113.2A150 V153 R154 P161 D162 E169 A170A150-F166 HydrophobicContact CB-CD1 4.49Å; A150-F166 HydrophobicContact CB-CE1 4.27Å; V153-F166 HydrophobicContact CG1-CE2 4.37Å; V153-F166 HydrophobicContact CG1-CZ 4.08Å; R154-F166 HydrophobicContact CB-CE1 4.48Å; R154-F166 HydrophobicContact CB-CZ 4.36Å; R154-F166 HydrophobicContact CG-CE1 3.89Å; R154-F166 HydrophobicContact CG-CZ 3.83Å; R154-F166 VanDerWaalsContact NE-CE1 3.3Å; P161-F166 HydrophobicContact CB-CD2 3.54Å; P161-F166 HydrophobicContact CB-CE2 4.03Å; D162-F166 HydrophobicContact CB-CD2 4.28Å; D162-F166 HydrophobicContact CB-CE2 4.18Å; D162-F166 VanDerWaalsContact O-CD2 3.23Å; D162-F166 WeakPolarHBondContact O-CD2 3.37Å; D162-F166 PolarHBondContact O-N 3.15Å; F166-E169 PolarHBondContact O-N 3.46Å; F166-A170 WeakPolarHBondContact O-CB 3.36Å; F166-A170 PolarHBondContact O-N 3.11Å
167S97.4Very high91.6Very high52 Ų5262.4 Ų62.436%0.36431%0.309SS..Hα-helixtrans-65.1-43.1169.7-66.50000111.6R163 A170 I171R163-S167 WeakPolarHBondContact O-CB 3.47Å; R163-S167 PolarHBondContact O-N 3.41Å; R163-S167 PolarHBondContact O-OG 3.31Å; S167-A170 PolarHBondContact O-N 3.3Å; S167-I171 WeakPolarHBondContact O-CD1 3.45Å; S167-I171 VanDerWaalsContact O-CG1 3.3Å; S167-I171 WeakPolarHBondContact O-CG1 3.28Å; S167-I171 PolarHBondContact O-N 3.35Å; S167-I171 VanDerWaalsContact O-N 3.11Å
168L98.2Very high91.9Very high0 Ų066.3 Ų66.30%033%0.325CS..Hα-helixtrans-61.9-44174.7-78.8174.3000112F32 L125 I128 A129 L146 H164 L165 A170 I171 V172F32-L168 HydrophobicContact CB-CD1 3.74Å; F32-L168 HydrophobicContact CD1-CD1 4.44Å; F32-L168 HydrophobicContact CD2-CD1 3.38Å; F32-L168 HydrophobicContact CE2-CD1 4.06Å; F32-L168 HydrophobicContact CG-CD1 3.61Å; L125-L168 HydrophobicContact CB-CD2 4.23Å; L125-L168 HydrophobicContact CD2-CD1 4.47Å; L125-L168 HydrophobicContact CD2-CD2 3.76Å; L125-L168 HydrophobicContact CD2-CG 3.84Å; L125-L168 WeakPolarHBondContact O-CD2 3.49Å; I128-L168 HydrophobicContact CB-CD2 3.84Å; I128-L168 HydrophobicContact CG2-CD1 3.83Å; I128-L168 HydrophobicContact CG2-CD2 3.62Å; I128-L168 HydrophobicContact CG2-CG 4.41Å; A129-L168 HydrophobicContact CB-CD2 4.31Å; L146-L168 HydrophobicContact CD1-CB 4.17Å; L146-L168 HydrophobicContact CD2-CB 4.47Å; H164-L168 WeakPolarHBondContact NE2-CD1 3.49Å; H164-L168 WeakPolarHBondContact O-CB 3.3Å; H164-L168 WeakPolarHBondContact O-CG 3.39Å; H164-L168 PolarHBondContact O-N 3.01Å; H164-L168 VanDerWaalsContact O-N 3.11Å; L165-L168 PolarHBondContact O-N 2.93Å; L168-A170 VanDerWaalsContact C-N 3.35Å; L168-A170 PolarHBondContact O-N 3.09Å; L168-I171 PolarHBondContact O-N 2.87Å; L168-V172 WeakPolarHBondContact O-CB 3.32Å; L168-V172 VanDerWaalsContact O-CG2 3.28Å; L168-V172 WeakPolarHBondContact O-CG2 3.23Å; L168-V172 PolarHBondContact O-N 2.94Å
169E98.1Very high92.5Very high15 Ų1568 Ų687%0.0732%0.323CS..Hα-helixtrans-57.5-48.5176-176.7-170.6-158.200111.6F147 A150 R154 L165 F166 I171 V172 R173F147-E169 HydrophobicContact CD1-CG 3.94Å; F147-E169 HydrophobicContact CE1-CG 3.98Å; A150-E169 HydrophobicContact CB-CB 4.35Å; A150-E169 HydrophobicContact CB-CG 4.24Å; R154-E169 IonicContact CZ-OE1 2.57Å; R154-E169 IonicContact CZ-OE2 2.89Å; R154-E169 IonicContact NH2-OE1 3.57Å; R154-E169 PolarHBondContact NH2-OE1 3.11Å; R154-E169 IonicContact NH2-OE2 3.28Å; R154-E169 PolarHBondContact NH2-OE2 3.48Å; L165-E169 PolarHBondContact O-N 2.83Å; F166-E169 PolarHBondContact O-N 3.46Å; E169-I171 PolarHBondContact O-N 2.94Å; E169-V172 PolarHBondContact O-N 2.68Å; E169-R173 HydrophobicContact CG-CG 4.25Å; E169-R173 WeakPolarHBondContact O-CB 3.3Å; E169-R173 WeakPolarHBondContact O-CG 3.35Å; E169-R173 PolarHBondContact O-N 2.99Å; E169-R173 IonicContact OE1-CZ 3.23Å; E169-R173 VanDerWaalsContact OE1-CZ 3.28Å; E169-R173 IonicContact OE1-NE 2.7Å; E169-R173 PolarHBondContact OE1-NE 3.48Å; E169-R173 IonicContact OE1-NH2 3.78Å; E169-R173 PolarHBondContact OE1-NH2 3.47Å
170A97.9Very high93.2Very high55 Ų5564.6 Ų64.646%0.45531%0.307SS..Hα-helixtrans-58.1-49.5-179.500000111.8F166 S167 L168 V172 R173 E174F166-A170 WeakPolarHBondContact O-CB 3.36Å; F166-A170 PolarHBondContact O-N 3.11Å; S167-A170 PolarHBondContact O-N 3.3Å; L168-A170 VanDerWaalsContact C-N 3.35Å; L168-A170 PolarHBondContact O-N 3.09Å; A170-V172 VanDerWaalsContact C-N 3.35Å; A170-V172 PolarHBondContact O-N 3.12Å; A170-R173 PolarHBondContact O-N 3.39Å; A170-E174 WeakPolarHBondContact O-CB 3.3Å; A170-E174 PolarHBondContact O-N 3.25Å
171I98.4Very high94.4Very high20 Ų2064.8 Ų64.810%0.10330%0.304CS..Hα-helixtrans-59.5-45.6178.6-64.3163.6000110.8L125 A129 S167 L168 E169 R175L125-I171 HydrophobicContact CB-CD1 3.78Å; L125-I171 HydrophobicContact CD1-CD1 4.46Å; A129-I171 HydrophobicContact CB-CB 4.16Å; A129-I171 HydrophobicContact CB-CG2 3.5Å; S167-I171 WeakPolarHBondContact O-CD1 3.45Å; S167-I171 VanDerWaalsContact O-CG1 3.3Å; S167-I171 WeakPolarHBondContact O-CG1 3.28Å; S167-I171 PolarHBondContact O-N 3.35Å; S167-I171 VanDerWaalsContact O-N 3.11Å; L168-I171 PolarHBondContact O-N 2.87Å; E169-I171 PolarHBondContact O-N 2.94Å; I171-R175 WeakPolarHBondContact O-CB 3.34Å; I171-R175 VanDerWaalsContact O-CG 3.3Å; I171-R175 WeakPolarHBondContact O-CG 3.15Å; I171-R175 PolarHBondContact O-N 3.21Å; I171-R175 VanDerWaalsContact O-N 3.09Å
172V98.3Very high95Very high0 Ų064.7 Ų64.70%030%0.303CS..Hα-helixtrans-66.4-40.9-179.5172.80000111.3A129 I132 L133 T143 L146 F147 L168 E169 A170 R175 L176A129-V172 HydrophobicContact CB-CG2 3.69Å; I132-V172 HydrophobicContact CB-CG2 4.49Å; I132-V172 HydrophobicContact CG2-CG2 4.24Å; L133-V172 HydrophobicContact CD2-CG1 3.75Å; L133-V172 HydrophobicContact CG-CG1 4.14Å; L133-V172 HydrophobicContact CG-CG2 4.42Å; T143-V172 HydrophobicContact CG2-CG1 3.93Å; L146-V172 HydrophobicContact CD2-CB 3.82Å; L146-V172 HydrophobicContact CD2-CG1 4.12Å; L146-V172 HydrophobicContact CD2-CG2 3.6Å; F147-V172 HydrophobicContact CE1-CB 4.33Å; F147-V172 HydrophobicContact CE1-CG1 3.93Å; F147-V172 HydrophobicContact CZ-CB 4.46Å; F147-V172 HydrophobicContact CZ-CG1 3.69Å; L168-V172 WeakPolarHBondContact O-CB 3.32Å; L168-V172 VanDerWaalsContact O-CG2 3.28Å; L168-V172 WeakPolarHBondContact O-CG2 3.23Å; L168-V172 PolarHBondContact O-N 2.94Å; E169-V172 PolarHBondContact O-N 2.68Å; A170-V172 VanDerWaalsContact C-N 3.35Å; A170-V172 PolarHBondContact O-N 3.12Å; V172-R175 PolarHBondContact O-N 3.33Å; V172-L176 HydrophobicContact CG1-CD1 4.24Å; V172-L176 WeakPolarHBondContact O-CG 3.44Å; V172-L176 PolarHBondContact O-N 3.31Å
173R98Very high94.5Very high118 Ų11868.6 Ų68.645%0.44532%0.323SS..Hα-helixtrans-62.9-48.2176.4-75.6-175.9-177.8-73.9-1.7111.8F147 E169 A170 R175 L176 Q177F147-R173 HydrophobicContact CE1-CG 3.71Å; F147-R173 HydrophobicContact CZ-CG 3.8Å; E169-R173 HydrophobicContact CG-CG 4.25Å; E169-R173 WeakPolarHBondContact O-CB 3.3Å; E169-R173 WeakPolarHBondContact O-CG 3.35Å; E169-R173 PolarHBondContact O-N 2.99Å; E169-R173 IonicContact OE1-CZ 3.23Å; E169-R173 VanDerWaalsContact OE1-CZ 3.28Å; E169-R173 IonicContact OE1-NE 2.7Å; E169-R173 PolarHBondContact OE1-NE 3.48Å; E169-R173 IonicContact OE1-NH2 3.78Å; E169-R173 PolarHBondContact OE1-NH2 3.47Å; A170-R173 PolarHBondContact O-N 3.39Å; R173-R175 VanDerWaalsContact C-N 3.32Å; R173-R175 PolarHBondContact O-N 3.48Å; R173-L176 PolarHBondContact O-N 3.25Å; R173-Q177 PolarHBondContact O-N 3.04Å
174E97.9Very high93.8Very high96 Ų9662.1 Ų62.145%0.44931%0.31SS..Hα-helixtrans-57.4-46.2178.9-172.7-167.6159.900111.1A170 Q177 K178A170-E174 WeakPolarHBondContact O-CB 3.3Å; A170-E174 PolarHBondContact O-N 3.25Å; E174-Q177 PolarHBondContact O-N 3.39Å; E174-K178 HydrophobicContact CG-CD 4.39Å; E174-K178 WeakPolarHBondContact O-CG 3.44Å; E174-K178 PolarHBondContact O-N 3.5Å; E174-K178 WeakPolarHBondContact OE1-CE 3.34Å; E174-K178 IonicContact OE1-NZ 3.86Å; E174-K178 PolarHBondContact OE1-NZ 3.29Å
175R97.4Very high93.1Very high46 Ų4665.9 Ų65.917%0.17433%0.33CS..Hα-helixtrans-66.8-37.4179.5-72173.1173.8-173.1-10.3112.9E126 N130 L133 I171 V172 R173 R179E126-R175 PolarHBondContact O-NH1 2.99Å; E126-R175 PolarHBondContact O-NH2 2.8Å; E126-R175 VanDerWaalsContact O-NH2 3.15Å; E126-R175 IonicContact OE2-CZ 3.95Å; E126-R175 VanDerWaalsContact OE2-CZ 3.23Å; E126-R175 IonicContact OE2-NE 2.63Å; E126-R175 IonicContact OE2-NH2 3.92Å; E126-R175 PolarHBondContact OE2-NH2 2.97Å; N130-R175 PolarHBondContact ND2-NH2 3.45Å; N130-R175 PolarHBondContact OD1-NH1 3.28Å; L133-R175 HydrophobicContact CD1-CB 3.71Å; L133-R175 VanDerWaalsContact CD1-CD 3.42Å; L133-R175 HydrophobicContact CD1-CG 4.24Å; I171-R175 WeakPolarHBondContact O-CB 3.34Å; I171-R175 VanDerWaalsContact O-CG 3.3Å; I171-R175 WeakPolarHBondContact O-CG 3.15Å; I171-R175 PolarHBondContact O-N 3.21Å; I171-R175 VanDerWaalsContact O-N 3.09Å; V172-R175 PolarHBondContact O-N 3.33Å; R173-R175 VanDerWaalsContact C-N 3.32Å; R173-R175 PolarHBondContact O-N 3.48Å; R175-R179 WeakPolarHBondContact O-CG 3.36Å; R175-R179 PolarHBondContact O-N 2.87Å
176L95.6Very high92.1Very high41 Ų4171.4 Ų71.422%0.21536%0.356CS..Hα-helixtrans-65.1-42174.2-74.8174.5000111.6L133 F147 V172 R173 R179 Q180L133-L176 HydrophobicContact CD2-CD1 4.35Å; L133-L176 HydrophobicContact CD2-CD2 3.61Å; L133-L176 HydrophobicContact CD2-CG 3.63Å; F147-L176 HydrophobicContact CE2-CD1 3.83Å; F147-L176 HydrophobicContact CZ-CD1 3.82Å; V172-L176 HydrophobicContact CG1-CD1 4.24Å; V172-L176 WeakPolarHBondContact O-CG 3.44Å; V172-L176 PolarHBondContact O-N 3.31Å; R173-L176 PolarHBondContact O-N 3.25Å; L176-R179 PolarHBondContact O-N 2.98Å; L176-Q180 WeakPolarHBondContact O-CG 3.44Å; L176-Q180 PolarHBondContact O-N 3.34Å
177Q94.4Very high90.8Very high113 Ų11374.7 Ų74.753%0.52838%0.383SS..Hα-helixtrans-62.4-45.2176.8-172176.91300111.3R173 E174 R179 Q180 Q181R173-Q177 PolarHBondContact O-N 3.04Å; E174-Q177 PolarHBondContact O-N 3.39Å; Q177-R179 PolarHBondContact O-N 3.49Å; Q177-Q180 PolarHBondContact O-N 3.18Å; Q177-Q181 WeakPolarHBondContact O-CG 3.47Å; Q177-Q181 PolarHBondContact O-N 3Å
178K93.3Very high89.2Confident111 Ų11180.3 Ų80.348%0.48340%0.403SS..Hα-helixtrans-58.5-46.3174.4-75.8174.3171.2172.10112E174 Q180 Q181 T182E174-K178 HydrophobicContact CG-CD 4.39Å; E174-K178 WeakPolarHBondContact O-CG 3.44Å; E174-K178 PolarHBondContact O-N 3.5Å; E174-K178 WeakPolarHBondContact OE1-CE 3.34Å; E174-K178 IonicContact OE1-NZ 3.86Å; E174-K178 PolarHBondContact OE1-NZ 3.29Å; K178-Q180 VanDerWaalsContact C-N 3.32Å; K178-Q180 PolarHBondContact O-N 3.3Å; K178-Q181 PolarHBondContact O-N 2.94Å; K178-T182 PolarHBondContact O-N 3.26Å; K178-T182 PolarHBondContact O-OG1 3.35Å; K178-T182 VanDerWaalsContact O-OG1 3.12Å
179R91.6Very high87Confident105 Ų10590.9 Ų90.940%0.39645%0.452SS..Hα-helixtrans-59.4-41.1176.4-75.5179.3179.6-172.10.2112.4N134 R175 L176 Q177 L183N134-R179 PolarHBondContact OD1-NH1 2.97Å; N134-R179 PolarHBondContact OD1-NH2 2.72Å; N134-R179 VanDerWaalsContact OD1-NH2 3.08Å; R175-R179 WeakPolarHBondContact O-CG 3.36Å; R175-R179 PolarHBondContact O-N 2.87Å; L176-R179 PolarHBondContact O-N 2.98Å; Q177-R179 PolarHBondContact O-N 3.49Å; R179-L183 VanDerWaalsContact O-CG 3.3Å; R179-L183 WeakPolarHBondContact O-CG 3.45Å; R179-L183 PolarHBondContact O-N 3.07Å; R179-L183 VanDerWaalsContact O-N 3.12Å
180Q86.8Confident86.4Confident133 Ų13394.7 Ų94.762%0.62147%0.472SS*.Hα-helixtrans-67.3-39.1177.7-72.9172.3-7.800112.3L176 Q177 K178 A184L176-Q180 WeakPolarHBondContact O-CG 3.44Å; L176-Q180 PolarHBondContact O-N 3.34Å; Q177-Q180 PolarHBondContact O-N 3.18Å; K178-Q180 VanDerWaalsContact C-N 3.32Å; K178-Q180 PolarHBondContact O-N 3.3Å; Q180-A184 WeakPolarHBondContact O-CB 3.37Å; Q180-A184 PolarHBondContact O-N 3Å
181Q86.8Confident85.8Confident104 Ų10496.7 Ų96.749%0.48647%0.472SS..Hα-helixtrans-64.6-45.1175.9-73171.3-11.100111.8Q177 K178 A184 I185Q177-Q181 WeakPolarHBondContact O-CG 3.47Å; Q177-Q181 PolarHBondContact O-N 3Å; K178-Q181 PolarHBondContact O-N 2.94Å; Q181-A184 PolarHBondContact O-N 3.24Å; Q181-I185 WeakPolarHBondContact O-CG1 3.37Å; Q181-I185 PolarHBondContact O-N 2.95Å; Q181-I185 VanDerWaalsContact O-N 3.11Å
182T87Confident85.1Confident73 Ų73101 Ų10145%0.44849%0.493SS..Hα-helixtrans-59.5-48.6176.4-55.30000111.6K178 A184 I185 E186K178-T182 PolarHBondContact O-N 3.26Å; K178-T182 PolarHBondContact O-OG1 3.35Å; K178-T182 VanDerWaalsContact O-OG1 3.12Å; T182-A184 VanDerWaalsContact C-N 3.29Å; T182-A184 PolarHBondContact O-N 2.57Å; T182-I185 PolarHBondContact O-N 3.12Å; T182-E186 WeakPolarHBondContact O-CG 3.32Å; T182-E186 PolarHBondContact O-N 3.2Å; T182-E186 VanDerWaalsContact O-N 3.07Å
183L82.1Confident84.3Confident103 Ų103106.9 Ų106.954%0.53952%0.522SS..Hα-helixtrans-62.7-34.4177.9-71.2168000112.9R179 C187R179-L183 VanDerWaalsContact O-CG 3.3Å; R179-L183 WeakPolarHBondContact O-CG 3.45Å; R179-L183 PolarHBondContact O-N 3.07Å; R179-L183 VanDerWaalsContact O-N 3.12Å; L183-C187 PolarHBondContact O-N 3.09Å; L183-C187 PolarHBondContact O-SG 2.97Å; L183-C187 VanDerWaalsContact O-SG 3.34Å
184A80.1Confident83.5Confident53 Ų53106.3 Ų106.344%0.43853%0.527SS..Hα-helixtrans-69.3-33.8177.700000112.5Q180 Q181 T182 Q188Q180-A184 WeakPolarHBondContact O-CB 3.37Å; Q180-A184 PolarHBondContact O-N 3Å; Q181-A184 PolarHBondContact O-N 3.24Å; T182-A184 VanDerWaalsContact C-N 3.29Å; T182-A184 PolarHBondContact O-N 2.57Å; A184-Q188 WeakPolarHBondContact O-CG 3.34Å
185I81.6Confident82.5Confident104 Ų104106.9 Ų106.953%0.53353%0.532SS..Hα-helixtrans-69.8-46.4175.1-66.1164000109.9Q181 T182 C187 Q188Q181-I185 WeakPolarHBondContact O-CG1 3.37Å; Q181-I185 PolarHBondContact O-N 2.95Å; Q181-I185 VanDerWaalsContact O-N 3.11Å; T182-I185 PolarHBondContact O-N 3.12Å; I185-C187 VanDerWaalsContact C-N 3.28Å; I185-C187 PolarHBondContact O-N 3.11Å; I185-Q188 PolarHBondContact O-N 2.63Å; I185-Q188 VanDerWaalsContact O-N 3.09Å
186E76.7Confident81.4Confident116 Ų116111.3 Ų111.354%0.54256%0.558SS.*Hα-helixtrans-64.2-28-179.5-70172.8175.200113.7T182 Q188T182-E186 WeakPolarHBondContact O-CG 3.32Å; T182-E186 PolarHBondContact O-N 3.2Å; T182-E186 VanDerWaalsContact O-N 3.07Å; E186-Q188 VanDerWaalsContact C-N 3.32Å
187C68.4Low80.3Confident111 Ų111116.7 Ų116.775%0.7558%0.584SS**THydrogen-bonded Turntrans-81.8-6176-73.10000114.2L183 I185L183-C187 PolarHBondContact O-N 3.09Å; L183-C187 PolarHBondContact O-SG 2.97Å; L183-C187 VanDerWaalsContact O-SG 3.34Å; I185-C187 VanDerWaalsContact C-N 3.28Å; I185-C187 PolarHBondContact O-N 3.11Å
188Q63.6Low79.2Confident169 Ų169117 Ų11779%0.7959%0.589SS**THydrogen-bonded Turntrans-101-6179-72.9-178.5-15.800113.2A184 I185 E186A184-Q188 WeakPolarHBondContact O-CG 3.34Å; I185-Q188 PolarHBondContact O-N 2.63Å; I185-Q188 VanDerWaalsContact O-N 3.09Å; E186-Q188 VanDerWaalsContact C-N 3.32Å
189E52.3Low77.9Confident222 Ų222117.5 Ų117.5100%1.03760%0.598SS**  trans-100.20172.8-65.2-172.9153.700111.6

Retrieved 189 of 189 residues in 128.5 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).