A0A087WT59_HUMAN Loading...

Transthyretin

Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.

AlphaFold DB , UniProt , Accession A0A087WT59, Species HUMAN (Homo sapiens, Human), Gene TTR, Length 115 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
1M94.8Very high98.2Very high65 Ų6551.4 Ų51.432%0.3231%0.308SS..  01490-175.3-170.668.900108.9K3 E42 L43 H44 Y93 T94 I95M1-K3 HydrophobicContact CE-CB 4.2Å; M1-E42 HydrophobicContact SD-CB 4.36Å; M1-E42 HydrophobicContact SD-CG 4.17Å; M1-L43 WeakPolarHBondContact CA-O 3.27Å; M1-L43 WeakPolarHBondContact CG-O 3.49Å; M1-H44 PolarHBondContact SD-CE1 2.67Å; M1-Y93 PolarHBondContact N-O 2.68Å; M1-T94 HydrophobicContact CE-CG2 3.27Å; M1-T94 WeakPolarHBondContact O-CA 3.41Å; M1-I95 PolarHBondContact O-N 2.88Å
2V98.4Very high98.2Very high3 Ų350.8 Ų50.82%0.01831%0.306CS..EExtended strand (participates in β ladder)trans-113.3139.6166.3178.40000109V4 V18 E42 L43 L46 V59 I61 I95V2-V4 HydrophobicContact CG1-CG2 3.9Å; V2-V18 HydrophobicContact CG1-CG2 4.38Å; V2-V18 HydrophobicContact CG2-CG1 4.3Å; V2-E42 CarbonylContact O-C 3.57Å; V2-E42 WeakPolarHBondContact O-CA 3.05Å; V2-L43 HydrophobicContact CB-CB 4.35Å; V2-L43 PolarHBondContact N-O 3.08Å; V2-L43 PolarHBondContact O-N 3.22Å; V2-L46 HydrophobicContact CG2-CD1 3.95Å; V2-V59 HydrophobicContact CG2-CG1 4.09Å; V2-I61 HydrophobicContact CG1-CD1 4.29Å; V2-I95 CarbonylContact C-O 3.58Å; V2-I95 WeakPolarHBondContact CA-O 3.35Å; V2-I95 HydrophobicContact CG2-CB 4.46Å
3K98.7Very high98.3Very high70 Ų7046.8 Ų46.830%0.30428%0.282SS..EExtended strand (participates in β ladder)trans-129.9129.6173.8-174160.5-170.1154.20110.6M1 G41 E42 I95 A96 A97M1-K3 HydrophobicContact CE-CB 4.2Å; K3-G41 CarbonylContact C-O 3.6Å; K3-G41 WeakPolarHBondContact CA-O 3.43Å; K3-E42 HydrophobicContact CB-CG 4.31Å; K3-E42 HydrophobicContact CD-CG 3.91Å; K3-E42 WeakPolarHBondContact CE-OE1 3.36Å; K3-E42 HydrophobicContact CG-CG 3.98Å; K3-E42 IonicContact NZ-OE1 3.69Å; K3-E42 PolarHBondContact NZ-OE1 3.15Å; K3-I95 PolarHBondContact N-O 3.44Å; K3-A96 CarbonylContact O-C 3.56Å; K3-A96 VanDerWaalsContact O-CA 3.25Å; K3-A96 WeakPolarHBondContact O-CA 3.29Å; K3-A97 PolarHBondContact O-N 2.93Å
4V98.9Very high98.3Very high0 Ų049.4 Ų49.40%029%0.292CS..EExtended strand (participates in β ladder)trans-128.4129.6-175.5-165.40000110V2 A13 T37 G41 I61 A97 L99V2-V4 HydrophobicContact CG1-CG2 3.9Å; V4-A13 HydrophobicContact CB-CB 4.02Å; V4-A13 HydrophobicContact CG1-CB 3.65Å; V4-A13 PolarHBondContact O-N 2.85Å; V4-T37 HydrophobicContact CB-CG2 4.27Å; V4-T37 HydrophobicContact CG2-CG2 3.81Å; V4-G41 PolarHBondContact N-O 2.76Å; V4-I61 HydrophobicContact CG2-CD1 4.28Å; V4-I61 HydrophobicContact CG2-CG2 4.32Å; V4-A97 CarbonylContact C-O 3.51Å; V4-A97 WeakPolarHBondContact CA-O 3.41Å; V4-A97 HydrophobicContact CG1-CB 4.4Å; V4-L99 HydrophobicContact CG1-CD1 3.48Å; V4-L99 VanDerWaalsContact CG1-CD1 3.48Å; V4-L99 HydrophobicContact CG1-CD2 4.35Å; V4-L99 HydrophobicContact CG1-CG 3.71Å
5L98.9Very high98.3Very high68 Ų6852.9 Ų52.936%0.35631%0.31SS..EExtended strand (participates in β ladder)trans-120.8146.8179.3-61.2179.5000110.5P12 A97 L98 L99L5-P12 HydrophobicContact CD2-CB 4.38Å; L5-A97 PolarHBondContact N-O 2.82Å; L5-L98 HydrophobicContact CB-CD1 3.67Å; L5-L99 PolarHBondContact O-N 3.42Å
6D98.8Very high98.3Very high1 Ų149.7 Ų49.71%0.00529%0.291CS..EExtended strand (participates in β ladder)trans-100.9114173.5179.2-24.3000109.5V8 R9 G10 S11 A13 Y66 W67D6-V8 WeakPolarHBondContact OD1-CA 3.46Å; D6-V8 VanDerWaalsContact OD1-CB 3.28Å; D6-V8 WeakPolarHBondContact OD1-CB 3.45Å; D6-V8 PolarHBondContact OD1-N 2.84Å; D6-R9 HydrophobicContact CB-CB 4.44Å; D6-R9 PolarHBondContact OD1-N 2.88Å; D6-R9 WeakPolarHBondContact OD2-CD 3.29Å; D6-R9 WeakPolarHBondContact OD2-CG 3.49Å; D6-R9 IonicContact OD2-CZ 2.81Å; D6-R9 IonicContact OD2-NE 3.87Å; D6-R9 IonicContact OD2-NH1 3.36Å; D6-R9 PolarHBondContact OD2-NH1 3.45Å; D6-G10 WeakPolarHBondContact O-CA 3.41Å; D6-G10 PolarHBondContact O-N 2.87Å; D6-S11 PolarHBondContact N-O 2.65Å; D6-S11 PolarHBondContact O-N 2.79Å; D6-A13 HydrophobicContact CB-CB 4.45Å; D6-Y66 HydrophobicContact CB-CE1 4.49Å; D6-Y66 WeakPolarHBondContact CB-OH 3.35Å; D6-Y66 PolarHBondContact OD2-OH 3.3Å; D6-W67 WeakPolarHBondContact OD1-CH2 3.25Å
7A98.8Very high98.4Very high48 Ų4847.8 Ų47.840%0.39728%0.282SS..THydrogen-bonded Turntrans-74.8-22.6-18000000113.8L98 L99A7-L98 HydrophobicContact CB-CD1 3.78Å; A7-L98 HydrophobicContact CB-CD2 4.43Å; A7-L98 HydrophobicContact CB-CG 4Å; A7-L99 VanDerWaalsContact CB-O 3.29Å; A7-L99 WeakPolarHBondContact CB-O 3.37Å; A7-L99 PolarHBondContact N-O 2.92Å
8V98.5Very high98.4Very high86 Ų8645.2 Ų45.252%0.52127%0.267SS..THydrogen-bonded Turntrans-75.1-41.7178.4-179.80000110.3D6 W67 P101D6-V8 WeakPolarHBondContact OD1-CA 3.46Å; D6-V8 VanDerWaalsContact OD1-CB 3.28Å; D6-V8 WeakPolarHBondContact OD1-CB 3.45Å; D6-V8 PolarHBondContact OD1-N 2.84Å; V8-W67 HydrophobicContact CB-CH2 4.37Å; V8-W67 HydrophobicContact CG2-CH2 3.91Å; V8-W67 HydrophobicContact CG2-CZ3 4.25Å; V8-P101 HydrophobicContact CG2-CG 4.12Å
9R97.8Very high98.4Very high108 Ų10846.8 Ų46.841%0.40827%0.271SS..THydrogen-bonded Turntrans-93.1-16.4-178-65.6-179.617778.26.9113.8D6 S11D6-R9 HydrophobicContact CB-CB 4.44Å; D6-R9 PolarHBondContact OD1-N 2.88Å; D6-R9 WeakPolarHBondContact OD2-CD 3.29Å; D6-R9 WeakPolarHBondContact OD2-CG 3.49Å; D6-R9 IonicContact OD2-CZ 2.81Å; D6-R9 IonicContact OD2-NE 3.87Å; D6-R9 IonicContact OD2-NH1 3.36Å; D6-R9 PolarHBondContact OD2-NH1 3.45Å; R9-S11 VanDerWaalsContact C-N 3.28Å
10G98.3Very high98.4Very high74 Ų7445 Ų4576%0.76326%0.261SS*.THydrogen-bonded Turntrans65.633.5-173.800000112.3D6D6-G10 WeakPolarHBondContact O-CA 3.41Å; D6-G10 PolarHBondContact O-N 2.87Å
11S98.4Very high98.5Very high42 Ų4244.7 Ų44.729%0.29426%0.256SS..EExtended strand (participates in β ladder)trans-134.5166.3-174.369.70000111.4D6 R9D6-S11 PolarHBondContact N-O 2.65Å; D6-S11 PolarHBondContact O-N 2.79Å; R9-S11 VanDerWaalsContact C-N 3.28Å
12P98.8Very high98.6Very high44 Ų4445.5 Ų45.529%0.28626%0.256SS..EExtended strand (participates in β ladder)trans-58.8146.8166.3-19.531.9000112L5 I14 S40L5-P12 HydrophobicContact CD2-CB 4.38Å; P12-I14 PolarHBondContact O-N 2.85Å; P12-S40 WeakPolarHBondContact CB-O 3.43Å
13A98.7Very high98.6Very high0 Ų048.4 Ų48.40%027%0.268CS..  trans-89.1102.2173.500000108.9V4 D6 V16 T37 Y66V4-A13 HydrophobicContact CB-CB 4.02Å; V4-A13 HydrophobicContact CG1-CB 3.65Å; V4-A13 PolarHBondContact O-N 2.85Å; D6-A13 HydrophobicContact CB-CB 4.45Å; A13-V16 HydrophobicContact CB-CG2 3.71Å; A13-V16 WeakPolarHBondContact O-CG2 3.41Å; A13-T37 WeakPolarHBondContact O-CB 3.42Å; A13-T37 PolarHBondContact O-OG1 2.84Å; A13-Y66 HydrophobicContact CB-CE1 4.19Å; A13-Y66 HydrophobicContact CB-CE2 3.96Å
14I98.8Very high98.6Very high82 Ų8246 Ų4642%0.42126%0.261SS..THydrogen-bonded Turntrans-88.3145.5-171.3-54.9173.9000110.3P12 V16 E39P12-I14 PolarHBondContact O-N 2.85Å; I14-V16 PolarHBondContact O-N 3.17Å; I14-E39 HydrophobicContact CD1-CB 4.47Å
15N98.5Very high98.4Very high103 Ų10351.4 Ų51.455%0.55131%0.306SS*.THydrogen-bonded Turntrans60.629.1173.8-163.331.2000114K36 T37N15-K36 WeakPolarHBondContact OD1-CD 3.28Å; N15-T37 WeakPolarHBondContact CA-O 3.33Å; N15-T37 PolarHBondContact N-O 3.19Å; N15-T37 PolarHBondContact N-OG1 2.78Å
16V98.8Very high98.3Very high1 Ų153.3 Ų53.31%0.00632%0.317CS..  trans-79.8125175.2-174.90000108.5A13 I14 K36 T37 I61 Y66A13-V16 HydrophobicContact CB-CG2 3.71Å; A13-V16 WeakPolarHBondContact O-CG2 3.41Å; I14-V16 PolarHBondContact O-N 3.17Å; V16-K36 VanDerWaalsContact O-CA 3.23Å; V16-K36 WeakPolarHBondContact O-CA 3.29Å; V16-T37 HydrophobicContact CB-CG2 4.21Å; V16-T37 WeakPolarHBondContact CB-OG1 3.48Å; V16-T37 PolarHBondContact N-OG1 2.87Å; V16-T37 PolarHBondContact O-N 2.81Å; V16-I61 HydrophobicContact CG1-CG2 3.44Å; V16-I61 VanDerWaalsContact CG1-CG2 3.44Å; V16-Y66 HydrophobicContact CG2-CD2 3.48Å; V16-Y66 VanDerWaalsContact CG2-CD2 3.48Å; V16-Y66 HydrophobicContact CG2-CE2 3.98Å; V16-Y66 HydrophobicContact CG2-CG 3.85Å
17A98.8Very high98.2Very high18 Ų1858.6 Ų58.615%0.14935%0.345CS..EExtended strand (participates in β ladder)trans-71.1137.6175.800000111K36 D62A17-K36 HydrophobicContact CB-CG 4.49Å; A17-D62 HydrophobicContact CB-CB 4.01Å; A17-D62 PolarHBondContact O-N 2.78Å
18V98.8Very high98.2Very high0 Ų059.4 Ų59.40%035%0.345CS..EExtended strand (participates in β ladder)trans-131.5129.4178.3-179.60000108.7V2 S34 G35 T37 L43 V59 E60 I61V2-V18 HydrophobicContact CG1-CG2 4.38Å; V2-V18 HydrophobicContact CG2-CG1 4.3Å; V18-S34 CarbonylContact O-C 3.6Å; V18-S34 VanDerWaalsContact O-CA 3.23Å; V18-S34 WeakPolarHBondContact O-CA 3.3Å; V18-S34 WeakPolarHBondContact O-CB 3.43Å; V18-G35 PolarHBondContact N-O 2.89Å; V18-G35 PolarHBondContact O-N 3.32Å; V18-T37 HydrophobicContact CG2-CG2 4.49Å; V18-L43 HydrophobicContact CB-CD2 3.69Å; V18-L43 HydrophobicContact CG1-CD2 4.19Å; V18-L43 HydrophobicContact CG2-CD2 4.05Å; V18-V59 HydrophobicContact CG1-CG1 3.73Å; V18-E60 CarbonylContact C-O 3.53Å; V18-E60 VanDerWaalsContact CA-O 3.31Å; V18-E60 WeakPolarHBondContact CA-O 3.09Å; V18-I61 HydrophobicContact CG2-CG1 4.4Å; V18-I61 HydrophobicContact CG2-CG2 4.46Å
19H98.8Very high98.2Very high76 Ų7659.5 Ų59.535%0.35234%0.336SS..EExtended strand (participates in β ladder)trans-117.6134.6173.9-61.8-81.2000109.2F21 E60H19-F21 HydrophobicContact CB-CE2 3.65Å; H19-F21 HydrophobicContact CB-CZ 3.87Å; H19-E60 HydrophobicContact CB-CB 4.46Å; H19-E60 PolarHBondContact N-O 2.82Å; H19-E60 PolarHBondContact O-N 3.43Å
20V98.8Very high98.2Very high11 Ų1159.4 Ų59.47%0.06734%0.34CS..EExtended strand (participates in β ladder)trans-113.9134.3176.3-170.80000108F32 A33 L46 Y57 K58 V59V20-F32 HydrophobicContact CB-CB 4.5Å; V20-F32 HydrophobicContact CB-CD1 4.24Å; V20-F32 HydrophobicContact CG1-CB 4.33Å; V20-F32 HydrophobicContact CG1-CD1 3.77Å; V20-F32 HydrophobicContact CG1-CG 4.47Å; V20-F32 WeakPolarHBondContact O-CA 3.14Å; V20-F32 WeakPolarHBondContact O-CB 3.34Å; V20-F32 PolarHBondContact O-N 2.72Å; V20-A33 HydrophobicContact CB-CB 4.17Å; V20-A33 HydrophobicContact CG2-CB 4.37Å; V20-A33 PolarHBondContact N-O 3.33Å; V20-A33 PolarHBondContact O-N 3.24Å; V20-A33 VanDerWaalsContact O-N 3.17Å; V20-L46 HydrophobicContact CG2-CD1 4.16Å; V20-L46 HydrophobicContact CG2-CD2 4.11Å; V20-Y57 HydrophobicContact CG1-CD1 4.42Å; V20-K58 CarbonylContact C-O 3.56Å; V20-K58 VanDerWaalsContact CA-O 3.3Å; V20-K58 WeakPolarHBondContact CA-O 3.33Å; V20-V59 HydrophobicContact CG1-CG2 4.38Å; V20-V59 HydrophobicContact CG2-CG2 4.31Å
21F98.8Very high98.2Very high38 Ų3861.3 Ų61.317%0.16734%0.339CS..EExtended strand (participates in β ladder)trans-123.8150.1176.6-53.2-94.2000109.9H19 W29 E30 P31 Y57 K58 E60H19-F21 HydrophobicContact CB-CE2 3.65Å; H19-F21 HydrophobicContact CB-CZ 3.87Å; F21-W29 HydrophobicContact CB-CB 4.03Å; F21-W29 HydrophobicContact CB-CD2 4.46Å; F21-W29 HydrophobicContact CB-CE3 3.92Å; F21-W29 HydrophobicContact CD1-CB 4.33Å; F21-W29 HydrophobicContact CG-CB 4.34Å; F21-E30 CarbonylContact C-O 3.5Å; F21-E30 WeakPolarHBondContact CA-O 3.45Å; F21-E30 WeakPolarHBondContact CB-O 3.34Å; F21-P31 HydrophobicContact CD1-CG 4.5Å; F21-P31 HydrophobicContact CE1-CG 4.42Å; F21-Y57 CarbonylContact O-C 3.52Å; F21-Y57 VanDerWaalsContact O-CA 3.29Å; F21-Y57 WeakPolarHBondContact O-CA 3.11Å; F21-K58 HydrophobicContact CB-CB 4.32Å; F21-K58 PolarHBondContact N-O 3.08Å; F21-K58 PolarHBondContact O-N 3.21Å; F21-E60 HydrophobicContact CE2-CB 4.06Å
22R98.5Very high98.2Very high82 Ų8262.1 Ų62.131%0.30934%0.338SS..EExtended strand (participates in β ladder)trans-112.7138.1169.5-173.3174-179.9-105.7-1108.6A24 E30 F32 E54 Y57R22-A24 PolarHBondContact O-N 3.09Å; R22-E30 PolarHBondContact N-O 2.99Å; R22-E30 PolarHBondContact O-N 2.85Å; R22-F32 HydrophobicContact CB-CB 4.29Å; R22-F32 HydrophobicContact CB-CD2 4.31Å; R22-E54 PolarHBondContact NH2-O 2.95Å; R22-Y57 HydrophobicContact CB-CD1 4.04Å; R22-Y57 HydrophobicContact CB-CE1 3.88Å; R22-Y57 HydrophobicContact CG-CD1 4.21Å; R22-Y57 HydrophobicContact CG-CE1 3.81Å
23K98.6Very high98.2Very high65 Ų6561.1 Ų61.128%0.28333%0.333SS..EExtended strand (participates in β ladder)trans-75123177-153.9179.3-174.3-158.50109.4D27 T28 W29 I56K23-D27 WeakPolarHBondContact CE-OD1 3.21Å; K23-D27 IonicContact NZ-OD1 3.95Å; K23-D27 PolarHBondContact NZ-OD1 3.36Å; K23-T28 CarbonylContact C-O 3.59Å; K23-T28 WeakPolarHBondContact CA-O 3.31Å; K23-W29 HydrophobicContact CB-CE3 3.95Å; K23-W29 HydrophobicContact CB-CH2 4.03Å; K23-W29 HydrophobicContact CB-CZ3 3.61Å; K23-W29 HydrophobicContact CD-CH2 4.25Å; K23-W29 HydrophobicContact CD-CZ2 4.38Å; K23-W29 HydrophobicContact CG-CE3 4.31Å; K23-W29 HydrophobicContact CG-CH2 4.25Å; K23-W29 HydrophobicContact CG-CZ2 4.48Å; K23-W29 HydrophobicContact CG-CZ3 4.17Å; K23-I56 HydrophobicContact CB-CB 3.95Å; K23-I56 HydrophobicContact CD-CB 4.39Å; K23-I56 HydrophobicContact CD-CD1 4.14Å; K23-I56 PolarHBondContact N-O 2.88Å
24A97.4Very high98.2Very high18 Ų1865 Ų6515%0.14936%0.36CS..  trans-80.4170.9175.600000111.6R22 D26 D27 T28 E30R22-A24 PolarHBondContact O-N 3.09Å; A24-D26 WeakPolarHBondContact CB-OD1 3.32Å; A24-D26 PolarHBondContact O-N 3.27Å; A24-D27 PolarHBondContact O-N 2.62Å; A24-D27 VanDerWaalsContact O-N 3.15Å; A24-T28 PolarHBondContact N-O 2.84Å; A24-E30 HydrophobicContact CB-CG 3.93Å
25A95.9Very high98.2Very high115 Ų11562.2 Ų62.295%0.9535%0.352SS*.THydrogen-bonded Turntrans-67.2-21.5-178.200000113.7D27A25-D27 VanDerWaalsContact C-N 3.25Å
26D97.1Very high98.2Very high107 Ų10763.2 Ų63.257%0.57235%0.351SS*.THydrogen-bonded Turntrans-90.516.6175.767.9-6.8000112.9A24 T28A24-D26 WeakPolarHBondContact CB-OD1 3.32Å; A24-D26 PolarHBondContact O-N 3.27Å; D26-T28 PolarHBondContact O-N 2.79Å; D26-T28 WeakPolarHBondContact OD1-CB 3.39Å; D26-T28 WeakPolarHBondContact OD1-CG2 3.27Å; D26-T28 PolarHBondContact OD1-N 2.88Å; D26-T28 VanDerWaalsContact OD1-N 3.08Å; D26-T28 PolarHBondContact OD1-OG1 2.64Å
27D95.8Very high98.2Very high113 Ų11363.4 Ų63.460%0.60435%0.352SS*.SBendtrans64.49.3-177-78.1-42.2000115.9K23 A24 A25K23-D27 WeakPolarHBondContact CE-OD1 3.21Å; K23-D27 IonicContact NZ-OD1 3.95Å; K23-D27 PolarHBondContact NZ-OD1 3.36Å; A24-D27 PolarHBondContact O-N 2.62Å; A24-D27 VanDerWaalsContact O-N 3.15Å; A25-D27 VanDerWaalsContact C-N 3.25Å
28T98.1Very high98.1Very high65 Ų6565 Ų6540%0.39936%0.362SS..  trans-81.4159.417468.70000112.4K23 A24 D26K23-T28 CarbonylContact C-O 3.59Å; K23-T28 WeakPolarHBondContact CA-O 3.31Å; A24-T28 PolarHBondContact N-O 2.84Å; D26-T28 PolarHBondContact O-N 2.79Å; D26-T28 WeakPolarHBondContact OD1-CB 3.39Å; D26-T28 WeakPolarHBondContact OD1-CG2 3.27Å; D26-T28 PolarHBondContact OD1-N 2.88Å; D26-T28 VanDerWaalsContact OD1-N 3.08Å; D26-T28 PolarHBondContact OD1-OG1 2.64Å
29W98.5Very high98.1Very high88 Ų8872.9 Ų72.933%0.33340%0.399SS..EExtended strand (participates in β ladder)trans-97.1111.6174.8-69.5109.5000110F21 K23 I56 K58 V82F21-W29 HydrophobicContact CB-CB 4.03Å; F21-W29 HydrophobicContact CB-CD2 4.46Å; F21-W29 HydrophobicContact CB-CE3 3.92Å; F21-W29 HydrophobicContact CD1-CB 4.33Å; F21-W29 HydrophobicContact CG-CB 4.34Å; K23-W29 HydrophobicContact CB-CE3 3.95Å; K23-W29 HydrophobicContact CB-CH2 4.03Å; K23-W29 HydrophobicContact CB-CZ3 3.61Å; K23-W29 HydrophobicContact CD-CH2 4.25Å; K23-W29 HydrophobicContact CD-CZ2 4.38Å; K23-W29 HydrophobicContact CG-CE3 4.31Å; K23-W29 HydrophobicContact CG-CH2 4.25Å; K23-W29 HydrophobicContact CG-CZ2 4.48Å; K23-W29 HydrophobicContact CG-CZ3 4.17Å; W29-I56 HydrophobicContact CH2-CG2 3.8Å; W29-I56 HydrophobicContact CZ3-CG2 4.33Å; W29-K58 HydrophobicContact CD2-CB 4.26Å; W29-K58 HydrophobicContact CD2-CD 4.43Å; W29-K58 HydrophobicContact CE3-CB 3.83Å; W29-K58 HydrophobicContact CH2-CB 3.83Å; W29-K58 HydrophobicContact CZ2-CB 4.25Å; W29-K58 HydrophobicContact CZ2-CD 4.39Å; W29-K58 HydrophobicContact CZ3-CB 3.6Å; W29-V82 HydrophobicContact CH2-CG1 3.8Å; W29-V82 HydrophobicContact CZ2-CG1 4.21Å
30E98.4Very high98.1Very high106 Ų10671.7 Ų71.750%0.49540%0.399SS..EExtended strand (participates in β ladder)trans-93.5136.1176.5-69.7-175.8154.700110.6F21 R22 A24 F32F21-E30 CarbonylContact C-O 3.5Å; F21-E30 WeakPolarHBondContact CA-O 3.45Å; F21-E30 WeakPolarHBondContact CB-O 3.34Å; R22-E30 PolarHBondContact N-O 2.99Å; R22-E30 PolarHBondContact O-N 2.85Å; A24-E30 HydrophobicContact CB-CG 3.93Å; E30-F32 PolarHBondContact O-N 3.12Å
31P98.4Very high98.1Very high114 Ų11471.1 Ų71.174%0.7440%0.396SS*.EExtended strand (participates in β ladder)trans-56.9129.6173.5-22.533.1000111.1F21F21-P31 HydrophobicContact CD1-CG 4.5Å; F21-P31 HydrophobicContact CE1-CG 4.42Å
32F98.4Very high98.1Very high59 Ų5971.3 Ų71.326%0.25940%0.397SS..EExtended strand (participates in β ladder)trans-113.8-49.6-178.2178.9-102.7000111.5V20 R22 E30 T47 E51 F52 Y57V20-F32 HydrophobicContact CB-CB 4.5Å; V20-F32 HydrophobicContact CB-CD1 4.24Å; V20-F32 HydrophobicContact CG1-CB 4.33Å; V20-F32 HydrophobicContact CG1-CD1 3.77Å; V20-F32 HydrophobicContact CG1-CG 4.47Å; V20-F32 WeakPolarHBondContact O-CA 3.14Å; V20-F32 WeakPolarHBondContact O-CB 3.34Å; V20-F32 PolarHBondContact O-N 2.72Å; R22-F32 HydrophobicContact CB-CB 4.29Å; R22-F32 HydrophobicContact CB-CD2 4.31Å; E30-F32 PolarHBondContact O-N 3.12Å; F32-T47 HydrophobicContact CE1-CG2 4.14Å; F32-T47 HydrophobicContact CZ-CG2 4.47Å; F32-T47 WeakPolarHBondContact CZ-OG1 3.24Å; F32-E51 HydrophobicContact CZ-CB 4.44Å; F32-F52 HydrophobicContact CE1-CD2 4.16Å; F32-F52 HydrophobicContact CZ-CB 4.37Å; F32-F52 HydrophobicContact CZ-CD2 4.08Å; F32-Y57 HydrophobicContact CD1-CD1 4.36Å; F32-Y57 HydrophobicContact CD1-CE1 4.13Å; F32-Y57 HydrophobicContact CD2-CE1 4.08Å; F32-Y57 HydrophobicContact CE1-CE1 4.02Å; F32-Y57 AromaticContact CE2-CE1 3.99Å; F32-Y57 HydrophobicContact CE2-CE1 3.99Å; F32-Y57 HydrophobicContact CG-CD1 4.49Å; F32-Y57 HydrophobicContact CG-CE1 4.14Å; F32-Y57 AromaticContact CZ-CE1 3.95Å; F32-Y57 HydrophobicContact CZ-CE1 3.95Å
33A98.3Very high98.1Very high22 Ų2268.2 Ų68.218%0.18239%0.387CS..EExtended strand (participates in β ladder)trans-155.3164.7178.500000110.9V20 L46V20-A33 HydrophobicContact CB-CB 4.17Å; V20-A33 HydrophobicContact CG2-CB 4.37Å; V20-A33 PolarHBondContact N-O 3.33Å; V20-A33 PolarHBondContact O-N 3.24Å; V20-A33 VanDerWaalsContact O-N 3.17Å; A33-L46 HydrophobicContact CB-CB 4.29Å; A33-L46 HydrophobicContact CB-CD2 3.89Å; A33-L46 WeakPolarHBondContact CB-O 3.4Å
34S98.4Very high98Very high83 Ų8370.3 Ų70.358%0.5840%0.397SS*.EExtended strand (participates in β ladder)trans-154161.7170.8630000111.8V18V18-S34 CarbonylContact O-C 3.6Å; V18-S34 VanDerWaalsContact O-CA 3.23Å; V18-S34 WeakPolarHBondContact O-CA 3.3Å; V18-S34 WeakPolarHBondContact O-CB 3.43Å
35G98.4Very high97.8Very high23 Ų2373.3 Ų73.324%0.23743%0.43CS..EExtended strand (participates in β ladder)trans-177.6-17017600000112.1V18V18-G35 PolarHBondContact N-O 2.89Å; V18-G35 PolarHBondContact O-N 3.32Å
36K98.7Very high97.7Very high123 Ų12369.5 Ų69.554%0.53539%0.393SS..EExtended strand (participates in β ladder)trans-131.5145.2174.4-58.8-165.2-179.8-176.90111.1N15 V16 A17N15-K36 WeakPolarHBondContact OD1-CD 3.28Å; V16-K36 VanDerWaalsContact O-CA 3.23Å; V16-K36 WeakPolarHBondContact O-CA 3.29Å; A17-K36 HydrophobicContact CB-CG 4.49Å
37T98.8Very high97.7Very high6 Ų666.9 Ų66.94%0.03738%0.381CS..  trans-64.2140.9176.656.40000111.7V4 A13 N15 V16 V18 E42 L43V4-T37 HydrophobicContact CB-CG2 4.27Å; V4-T37 HydrophobicContact CG2-CG2 3.81Å; A13-T37 WeakPolarHBondContact O-CB 3.42Å; A13-T37 PolarHBondContact O-OG1 2.84Å; N15-T37 WeakPolarHBondContact CA-O 3.33Å; N15-T37 PolarHBondContact N-O 3.19Å; N15-T37 PolarHBondContact N-OG1 2.78Å; V16-T37 HydrophobicContact CB-CG2 4.21Å; V16-T37 WeakPolarHBondContact CB-OG1 3.48Å; V16-T37 PolarHBondContact N-OG1 2.87Å; V16-T37 PolarHBondContact O-N 2.81Å; V18-T37 HydrophobicContact CG2-CG2 4.49Å; T37-E42 WeakPolarHBondContact CA-O 3.23Å; T37-L43 HydrophobicContact CG2-CB 4.43Å
38S98.5Very high97.5Very high50 Ų5064.8 Ų64.835%0.3537%0.373SS..  trans-76.4-174.4176.972.50000112.1S40 G41 E42S38-S40 PolarHBondContact O-N 3.1Å; S38-S40 PolarHBondContact OG-N 3Å; S38-S40 PolarHBondContact OG-OG 2.84Å; S38-G41 WeakPolarHBondContact O-CA 3.46Å; S38-G41 PolarHBondContact O-N 3.44Å; S38-E42 WeakPolarHBondContact CB-O 3.05Å; S38-E42 PolarHBondContact N-O 3.47Å; S38-E42 PolarHBondContact OG-O 3.46Å
39E98.3Very high97.1Very high166 Ų16668.1 Ų68.178%0.77638%0.383SS*.THydrogen-bonded Turntrans-60.4-25.1173.1-62-173.2171.700113.6I14 G41I14-E39 HydrophobicContact CD1-CB 4.47Å; E39-G41 PolarHBondContact O-N 2.97Å
40S98.2Very high96.8Very high51 Ų5172.4 Ų72.436%0.35741%0.407SS..THydrogen-bonded Turntrans-842.4173.364.80000113.4P12 S38 E42P12-S40 WeakPolarHBondContact CB-O 3.43Å; S38-S40 PolarHBondContact O-N 3.1Å; S38-S40 PolarHBondContact OG-N 3Å; S38-S40 PolarHBondContact OG-OG 2.84Å; S40-E42 PolarHBondContact O-N 3.31Å
41G98.4Very high96.6Very high0 Ų073 Ų730%041%0.41CS..SBendtrans71.615.3-17500000113.1K3 V4 S38 E39K3-G41 CarbonylContact C-O 3.6Å; K3-G41 WeakPolarHBondContact CA-O 3.43Å; V4-G41 PolarHBondContact N-O 2.76Å; S38-G41 WeakPolarHBondContact O-CA 3.46Å; S38-G41 PolarHBondContact O-N 3.44Å; E39-G41 PolarHBondContact O-N 2.97Å
42E98.7Very high96.5Very high41 Ų4169.1 Ų69.119%0.19238%0.382CS..EExtended strand (participates in β ladder)trans-106.8147.5-176.2-66.7172.9-177.800111.5M1 V2 K3 T37 S38 S40 H44M1-E42 HydrophobicContact SD-CB 4.36Å; M1-E42 HydrophobicContact SD-CG 4.17Å; V2-E42 CarbonylContact O-C 3.57Å; V2-E42 WeakPolarHBondContact O-CA 3.05Å; K3-E42 HydrophobicContact CB-CG 4.31Å; K3-E42 HydrophobicContact CD-CG 3.91Å; K3-E42 WeakPolarHBondContact CE-OE1 3.36Å; K3-E42 HydrophobicContact CG-CG 3.98Å; K3-E42 IonicContact NZ-OE1 3.69Å; K3-E42 PolarHBondContact NZ-OE1 3.15Å; T37-E42 WeakPolarHBondContact CA-O 3.23Å; S38-E42 WeakPolarHBondContact CB-O 3.05Å; S38-E42 PolarHBondContact N-O 3.47Å; S38-E42 PolarHBondContact OG-O 3.46Å; S40-E42 PolarHBondContact O-N 3.31Å; E42-H44 IonicContact OE2-CD2 3.65Å; E42-H44 IonicContact OE2-CE1 2.72Å; E42-H44 IonicContact OE2-NE2 2.68Å; E42-H44 PolarHBondContact OE2-NE2 2.98Å
43L98.6Very high96.4Very high18 Ų1869.5 Ų69.59%0.09439%0.389CS..EExtended strand (participates in β ladder)trans-126.3113.4169.8176.556.9000109.1M1 V2 V18 T37 L46M1-L43 WeakPolarHBondContact CA-O 3.27Å; M1-L43 WeakPolarHBondContact CG-O 3.49Å; V2-L43 HydrophobicContact CB-CB 4.35Å; V2-L43 PolarHBondContact N-O 3.08Å; V2-L43 PolarHBondContact O-N 3.22Å; V18-L43 HydrophobicContact CB-CD2 3.69Å; V18-L43 HydrophobicContact CG1-CD2 4.19Å; V18-L43 HydrophobicContact CG2-CD2 4.05Å; T37-L43 HydrophobicContact CG2-CB 4.43Å; L43-L46 HydrophobicContact CD2-CD1 4.1Å; L43-L46 HydrophobicContact CD2-CD2 3.79Å; L43-L46 HydrophobicContact CD2-CG 4.1Å; L43-L46 HydrophobicContact CG-CD1 4.09Å; L43-L46 HydrophobicContact CG-CD2 4.14Å; L43-L46 HydrophobicContact CG-CG 3.96Å
44H97Very high96.4Very high109 Ų10974 Ų7451%0.50541%0.406SS..  trans-106.2169.5178.5-64.9-89.6000110.4M1 E42 L46M1-H44 PolarHBondContact SD-CE1 2.67Å; E42-H44 IonicContact OE2-CD2 3.65Å; E42-H44 IonicContact OE2-CE1 2.72Å; E42-H44 IonicContact OE2-NE2 2.68Å; E42-H44 PolarHBondContact OE2-NE2 2.98Å; H44-L46 VanDerWaalsContact C-N 3.3Å; H44-L46 PolarHBondContact O-N 3.4Å
45G93.7Very high96.3Very high80 Ų8070.9 Ų70.983%0.82539%0.387SS*.  trans65.826.5170.100000115.4T47G45-T47 VanDerWaalsContact C-N 3.3Å; G45-T47 PolarHBondContact O-N 3.46Å
46L94.2Very high96.3Very high36 Ų3672.8 Ų72.819%0.18839%0.391CS..SBendtrans-68.1-27.2178.5-81.6165.2000113.6V2 V20 A33 L43 H44V2-L46 HydrophobicContact CG2-CD1 3.95Å; V20-L46 HydrophobicContact CG2-CD1 4.16Å; V20-L46 HydrophobicContact CG2-CD2 4.11Å; A33-L46 HydrophobicContact CB-CB 4.29Å; A33-L46 HydrophobicContact CB-CD2 3.89Å; A33-L46 WeakPolarHBondContact CB-O 3.4Å; L43-L46 HydrophobicContact CD2-CD1 4.1Å; L43-L46 HydrophobicContact CD2-CD2 3.79Å; L43-L46 HydrophobicContact CD2-CG 4.1Å; L43-L46 HydrophobicContact CG-CD1 4.09Å; L43-L46 HydrophobicContact CG-CD2 4.14Å; L43-L46 HydrophobicContact CG-CG 3.96Å; H44-L46 VanDerWaalsContact C-N 3.3Å; H44-L46 PolarHBondContact O-N 3.4Å
47T95.4Very high96.3Very high51 Ų5166.9 Ų66.931%0.31337%0.365SS..  trans-162164.8-173.3-175.30000110.1F32 G45 F52F32-T47 HydrophobicContact CE1-CG2 4.14Å; F32-T47 HydrophobicContact CZ-CG2 4.47Å; F32-T47 WeakPolarHBondContact CZ-OG1 3.24Å; G45-T47 VanDerWaalsContact C-N 3.3Å; G45-T47 PolarHBondContact O-N 3.46Å; T47-F52 HydrophobicContact CG2-CB 3.74Å; T47-F52 HydrophobicContact CG2-CD2 4.32Å; T47-F52 HydrophobicContact CG2-CG 4.03Å
48T93.1Very high96.3Very high70 Ų7067.7 Ų67.743%0.42937%0.368SS..  trans-95.1166.4166.263.50000111.6E50 E51 F52T48-E50 PolarHBondContact O-N 2.97Å; T48-E51 PolarHBondContact N-OE2 2.81Å; T48-E51 VanDerWaalsContact OG1-CG 3.31Å; T48-E51 WeakPolarHBondContact OG1-CG 3.33Å; T48-E51 PolarHBondContact OG1-N 3.02Å; T48-E51 PolarHBondContact OG1-OE2 2.88Å; T48-F52 VanDerWaalsContact O-CB 3.27Å; T48-F52 WeakPolarHBondContact O-CB 3.04Å; T48-F52 PolarHBondContact O-N 2.67Å; T48-F52 VanDerWaalsContact O-N 3.09Å
49E89.4Confident96.4Very high134 Ų13465.6 Ų65.663%0.62635%0.353SS*.THydrogen-bonded Turntrans-65.3-28.8173.2-68.3-173.9176.300112.2
50E91.9Very high96.4Very high178 Ų17859.5 Ų59.583%0.83233%0.325SS*.THydrogen-bonded Turntrans-71.9-39178.9-65.8178.6-178.400112.2T48 V53T48-E50 PolarHBondContact O-N 2.97Å; E50-V53 WeakPolarHBondContact O-CG1 3.37Å
51E94.8Very high96.4Very high118 Ų11857 Ų5755%0.55131%0.308SS*.THydrogen-bonded Turntrans-81.8-30.8180-67.2165.2136.600112.6F32 T48 V53F32-E51 HydrophobicContact CZ-CB 4.44Å; T48-E51 PolarHBondContact N-OE2 2.81Å; T48-E51 VanDerWaalsContact OG1-CG 3.31Å; T48-E51 WeakPolarHBondContact OG1-CG 3.33Å; T48-E51 PolarHBondContact OG1-N 3.02Å; T48-E51 PolarHBondContact OG1-OE2 2.88Å; E51-V53 PolarHBondContact O-N 2.95Å
52F96.2Very high96.4Very high33 Ų3359 Ų5915%0.14532%0.318CS..SBendtrans-83.867.7-178.1-169.5-123.2000111.8F32 T47 T48 Y57 F83 A85 N86 Y93F32-F52 HydrophobicContact CE1-CD2 4.16Å; F32-F52 HydrophobicContact CZ-CB 4.37Å; F32-F52 HydrophobicContact CZ-CD2 4.08Å; T47-F52 HydrophobicContact CG2-CB 3.74Å; T47-F52 HydrophobicContact CG2-CD2 4.32Å; T47-F52 HydrophobicContact CG2-CG 4.03Å; T48-F52 VanDerWaalsContact O-CB 3.27Å; T48-F52 WeakPolarHBondContact O-CB 3.04Å; T48-F52 PolarHBondContact O-N 2.67Å; T48-F52 VanDerWaalsContact O-N 3.09Å; F52-Y57 HydrophobicContact CD2-CD1 4.29Å; F52-Y57 AromaticContact CD2-CE1 3.68Å; F52-Y57 HydrophobicContact CD2-CE1 3.68Å; F52-Y57 AromaticContact CD2-CE2 3.96Å; F52-Y57 HydrophobicContact CD2-CE2 3.96Å; F52-Y57 AromaticContact CD2-CZ 3.49Å; F52-Y57 VanDerWaalsContact CD2-CZ 3.49Å; F52-Y57 AromaticContact CE2-CD1 3.87Å; F52-Y57 HydrophobicContact CE2-CD1 3.87Å; F52-Y57 AromaticContact CE2-CD2 3.71Å; F52-Y57 HydrophobicContact CE2-CD2 3.71Å; F52-Y57 AromaticContact CE2-CE1 3.68Å; F52-Y57 HydrophobicContact CE2-CE1 3.68Å; F52-Y57 AromaticContact CE2-CE2 3.53Å; F52-Y57 HydrophobicContact CE2-CE2 3.53Å; F52-Y57 AromaticContact CE2-CG 3.87Å; F52-Y57 HydrophobicContact CE2-CG 3.87Å; F52-Y57 AromaticContact CE2-CZ 3.5Å; F52-Y57 HydrophobicContact CZ-CD2 4.36Å; F52-Y57 HydrophobicContact CZ-CE2 4.31Å; F52-F83 HydrophobicContact CZ-CE2 4.37Å; F52-A85 HydrophobicContact CE1-CB 4.01Å; F52-A85 HydrophobicContact CE2-CB 4.01Å; F52-A85 HydrophobicContact CZ-CB 3.4Å; F52-N86 VanDerWaalsContact CD1-ND2 3.28Å; F52-N86 WeakPolarHBondContact CD1-ND2 3.33Å; F52-N86 VanDerWaalsContact CE1-ND2 3.29Å; F52-N86 WeakPolarHBondContact CE1-ND2 3.38Å; F52-N86 PolarHBondContact O-ND2 3.17Å; F52-Y93 AromaticContact CE1-CD2 3.6Å; F52-Y93 HydrophobicContact CE1-CD2 3.6Å; F52-Y93 AromaticContact CE1-CE2 3.79Å; F52-Y93 HydrophobicContact CE1-CE2 3.79Å; F52-Y93 HydrophobicContact CZ-CD2 4.06Å; F52-Y93 HydrophobicContact CZ-CE2 4.29Å
53V95.9Very high96.4Very high67 Ų6757.2 Ų57.241%0.40631%0.31SS..  trans-79.9175.9-179.8-60.60000112.3E50 E51 Y57E50-V53 WeakPolarHBondContact O-CG1 3.37Å; E51-V53 PolarHBondContact O-N 2.95Å; V53-Y57 PolarHBondContact N-OH 2.85Å; V53-Y57 WeakPolarHBondContact O-CE2 3.31Å; V53-Y57 PolarHBondContact O-OH 3.28Å
54E97.5Very high96.5Very high118 Ų11858.7 Ų58.755%0.55132%0.316SS*.SBendtrans-54.8137.7171.6-171.8-177.915800111.9R22 A85R22-E54 PolarHBondContact NH2-O 2.95Å; E54-A85 WeakPolarHBondContact CA-O 3.49Å
55G97.4Very high96.5Very high17 Ų1756.5 Ų56.518%0.17531%0.312CS..EExtended strand (participates in β ladder)trans160.4179.8177.200000113.3Y57 T84 A85G55-Y57 WeakPolarHBondContact O-CD2 3.26Å; G55-T84 WeakPolarHBondContact O-CA 3.4Å; G55-A85 PolarHBondContact N-O 3.27Å; G55-A85 PolarHBondContact O-N 3.36Å
56I98.6Very high96.8Very high62 Ų6253.8 Ų53.832%0.31828%0.278SS..EExtended strand (participates in β ladder)trans-95.2127.3174.5-54.1174.7000108.1K23 W29 V82 F83K23-I56 HydrophobicContact CB-CB 3.95Å; K23-I56 HydrophobicContact CD-CB 4.39Å; K23-I56 HydrophobicContact CD-CD1 4.14Å; K23-I56 PolarHBondContact N-O 2.88Å; W29-I56 HydrophobicContact CH2-CG2 3.8Å; W29-I56 HydrophobicContact CZ3-CG2 4.33Å; I56-V82 HydrophobicContact CG2-CG1 3.84Å; I56-F83 WeakPolarHBondContact CA-O 3.38Å
57Y98.7Very high97Very high0 Ų052.2 Ų52.20%027%0.269CS..EExtended strand (participates in β ladder)trans-117.4150.1179.6-66.7-94.7000110.7V20 F21 R22 F32 F52 V53 G55 V82 F83 A85V20-Y57 HydrophobicContact CG1-CD1 4.42Å; F21-Y57 CarbonylContact O-C 3.52Å; F21-Y57 VanDerWaalsContact O-CA 3.29Å; F21-Y57 WeakPolarHBondContact O-CA 3.11Å; R22-Y57 HydrophobicContact CB-CD1 4.04Å; R22-Y57 HydrophobicContact CB-CE1 3.88Å; R22-Y57 HydrophobicContact CG-CD1 4.21Å; R22-Y57 HydrophobicContact CG-CE1 3.81Å; F32-Y57 HydrophobicContact CD1-CD1 4.36Å; F32-Y57 HydrophobicContact CD1-CE1 4.13Å; F32-Y57 HydrophobicContact CD2-CE1 4.08Å; F32-Y57 HydrophobicContact CE1-CE1 4.02Å; F32-Y57 AromaticContact CE2-CE1 3.99Å; F32-Y57 HydrophobicContact CE2-CE1 3.99Å; F32-Y57 HydrophobicContact CG-CD1 4.49Å; F32-Y57 HydrophobicContact CG-CE1 4.14Å; F32-Y57 AromaticContact CZ-CE1 3.95Å; F32-Y57 HydrophobicContact CZ-CE1 3.95Å; F52-Y57 HydrophobicContact CD2-CD1 4.29Å; F52-Y57 AromaticContact CD2-CE1 3.68Å; F52-Y57 HydrophobicContact CD2-CE1 3.68Å; F52-Y57 AromaticContact CD2-CE2 3.96Å; F52-Y57 HydrophobicContact CD2-CE2 3.96Å; F52-Y57 AromaticContact CD2-CZ 3.49Å; F52-Y57 VanDerWaalsContact CD2-CZ 3.49Å; F52-Y57 AromaticContact CE2-CD1 3.87Å; F52-Y57 HydrophobicContact CE2-CD1 3.87Å; F52-Y57 AromaticContact CE2-CD2 3.71Å; F52-Y57 HydrophobicContact CE2-CD2 3.71Å; F52-Y57 AromaticContact CE2-CE1 3.68Å; F52-Y57 HydrophobicContact CE2-CE1 3.68Å; F52-Y57 AromaticContact CE2-CE2 3.53Å; F52-Y57 HydrophobicContact CE2-CE2 3.53Å; F52-Y57 AromaticContact CE2-CG 3.87Å; F52-Y57 HydrophobicContact CE2-CG 3.87Å; F52-Y57 AromaticContact CE2-CZ 3.5Å; F52-Y57 HydrophobicContact CZ-CD2 4.36Å; F52-Y57 HydrophobicContact CZ-CE2 4.31Å; V53-Y57 PolarHBondContact N-OH 2.85Å; V53-Y57 WeakPolarHBondContact O-CE2 3.31Å; V53-Y57 PolarHBondContact O-OH 3.28Å; G55-Y57 WeakPolarHBondContact O-CD2 3.26Å; Y57-V82 WeakPolarHBondContact O-CA 3.47Å; Y57-F83 PolarHBondContact N-O 2.88Å; Y57-F83 PolarHBondContact O-N 2.76Å; Y57-A85 HydrophobicContact CD2-CB 3.69Å; Y57-A85 HydrophobicContact CE2-CB 3.8Å
58K98.8Very high97.2Very high22 Ų2255.8 Ų55.810%0.09628%0.28CS..EExtended strand (participates in β ladder)trans-123.1126.8171.8-179.4170.2781500109.2V20 F21 W29 E60 E80 V81 V82V20-K58 CarbonylContact C-O 3.56Å; V20-K58 VanDerWaalsContact CA-O 3.3Å; V20-K58 WeakPolarHBondContact CA-O 3.33Å; F21-K58 HydrophobicContact CB-CB 4.32Å; F21-K58 PolarHBondContact N-O 3.08Å; F21-K58 PolarHBondContact O-N 3.21Å; W29-K58 HydrophobicContact CD2-CB 4.26Å; W29-K58 HydrophobicContact CD2-CD 4.43Å; W29-K58 HydrophobicContact CE3-CB 3.83Å; W29-K58 HydrophobicContact CH2-CB 3.83Å; W29-K58 HydrophobicContact CZ2-CB 4.25Å; W29-K58 HydrophobicContact CZ2-CD 4.39Å; W29-K58 HydrophobicContact CZ3-CB 3.6Å; K58-E60 IonicContact NZ-OE2 2.79Å; K58-E80 WeakPolarHBondContact CD-OE1 3.33Å; K58-E80 IonicContact NZ-OE1 2.67Å; K58-E80 PolarHBondContact NZ-OE1 3.48Å; K58-V81 CarbonylContact C-O 3.59Å; K58-V81 WeakPolarHBondContact CA-O 3.4Å; K58-V82 HydrophobicContact CB-CG2 4.1Å; K58-V82 HydrophobicContact CD-CG2 4.02Å; K58-V82 HydrophobicContact CG-CG2 3.82Å
59V98.8Very high97.4Very high6 Ų656.8 Ų56.84%0.03630%0.295CS..EExtended strand (participates in β ladder)trans-105.1118.41691790000107.6V2 V18 V20 I61 E80 V81 F83 I95V2-V59 HydrophobicContact CG2-CG1 4.09Å; V18-V59 HydrophobicContact CG1-CG1 3.73Å; V20-V59 HydrophobicContact CG1-CG2 4.38Å; V20-V59 HydrophobicContact CG2-CG2 4.31Å; V59-I61 HydrophobicContact CG1-CG1 4.13Å; V59-E80 WeakPolarHBondContact O-CA 3.46Å; V59-V81 HydrophobicContact CB-CB 4.44Å; V59-V81 PolarHBondContact N-O 3.02Å; V59-V81 PolarHBondContact O-N 2.83Å; V59-F83 HydrophobicContact CG2-CE1 4.02Å; V59-I95 HydrophobicContact CG2-CG1 4.49Å
60E98.9Very high97.8Very high38 Ų3853.6 Ų53.618%0.17828%0.282CS..EExtended strand (participates in β ladder)trans-106.7120.3175.6-172.1-178.9122.200108.8V18 H19 F21 K58 H78 E80V18-E60 CarbonylContact C-O 3.53Å; V18-E60 VanDerWaalsContact CA-O 3.31Å; V18-E60 WeakPolarHBondContact CA-O 3.09Å; H19-E60 HydrophobicContact CB-CB 4.46Å; H19-E60 PolarHBondContact N-O 2.82Å; H19-E60 PolarHBondContact O-N 3.43Å; F21-E60 HydrophobicContact CE2-CB 4.06Å; K58-E60 IonicContact NZ-OE2 2.79Å; E60-H78 HydrophobicContact CG-CB 3.92Å; E60-H78 IonicContact OE1-CE1 3.84Å; E60-H78 IonicContact OE1-ND1 4Å; E60-H78 PolarHBondContact OE1-ND1 2.95Å; E60-E80 HydrophobicContact CG-CG 4.46Å
61I98.9Very high98.1Very high0 Ų048.6 Ų48.60%028%0.279CS..EExtended strand (participates in β ladder)trans-107.2118.6178.9-53.7174.6000107.3V2 V4 V16 V18 V59 T63 H78 A79 A97V2-I61 HydrophobicContact CG1-CD1 4.29Å; V4-I61 HydrophobicContact CG2-CD1 4.28Å; V4-I61 HydrophobicContact CG2-CG2 4.32Å; V16-I61 HydrophobicContact CG1-CG2 3.44Å; V16-I61 VanDerWaalsContact CG1-CG2 3.44Å; V18-I61 HydrophobicContact CG2-CG1 4.4Å; V18-I61 HydrophobicContact CG2-CG2 4.46Å; V59-I61 HydrophobicContact CG1-CG1 4.13Å; I61-T63 HydrophobicContact CB-CG2 4.35Å; I61-T63 HydrophobicContact CG2-CG2 4.01Å; I61-T63 PolarHBondContact O-N 2.9Å; I61-H78 WeakPolarHBondContact O-CA 3.35Å; I61-H78 VanDerWaalsContact O-CB 3.24Å; I61-H78 WeakPolarHBondContact O-CB 3.38Å; I61-A79 HydrophobicContact CB-CB 4.39Å; I61-A79 PolarHBondContact N-O 2.91Å; I61-A79 PolarHBondContact O-N 3.18Å; I61-A97 HydrophobicContact CD1-CB 3.79Å
62D98.8Very high98.3Very high40 Ų4045.2 Ų45.221%0.21426%0.264CS..  trans-75.773.4-178.3-173.3-3.3000111.4A17 K64 S65 Y66A17-D62 HydrophobicContact CB-CB 4.01Å; A17-D62 PolarHBondContact O-N 2.78Å; D62-K64 VanDerWaalsContact C-N 3.33Å; D62-S65 VanDerWaalsContact CG-CB 3.42Å; D62-S65 VanDerWaalsContact OD1-CB 3.26Å; D62-S65 WeakPolarHBondContact OD1-CB 3.02Å; D62-S65 PolarHBondContact OD1-N 3.12Å; D62-S65 PolarHBondContact OD1-OG 2.92Å; D62-S65 WeakPolarHBondContact OD2-CB 3.38Å; D62-S65 PolarHBondContact OD2-OG 3.03Å; D62-Y66 PolarHBondContact O-N 2.99Å
63T98.9Very high98.4Very high4 Ų447.6 Ų47.63%0.02529%0.285CS..Hα-helixtrans-70-31.2-178.959.40000111.9I61 Y66 W67 H78 A79 L99I61-T63 HydrophobicContact CB-CG2 4.35Å; I61-T63 HydrophobicContact CG2-CG2 4.01Å; I61-T63 PolarHBondContact O-N 2.9Å; T63-Y66 WeakPolarHBondContact O-CB 3.03Å; T63-Y66 PolarHBondContact O-N 2.97Å; T63-W67 PolarHBondContact O-N 2.85Å; T63-H78 WeakPolarHBondContact OG1-CA 3.34Å; T63-A79 HydrophobicContact CG2-CB 3.75Å; T63-L99 HydrophobicContact CG2-CD1 3.73Å; T63-L99 HydrophobicContact CG2-CD2 3.69Å; T63-L99 HydrophobicContact CG2-CG 4.36Å
64K98.8Very high98.6Very high49 Ų4945.4 Ų45.421%0.21327%0.272CS..Hα-helixtrans-66.7-47.7-179.9-178.7165.6175.2-179.60111.7D62 Y66 W67 K68 P74 H76 E77D62-K64 VanDerWaalsContact C-N 3.33Å; K64-Y66 VanDerWaalsContact C-N 3.29Å; K64-Y66 PolarHBondContact O-N 3.13Å; K64-W67 PolarHBondContact O-N 3.46Å; K64-K68 HydrophobicContact CG-CD 4.18Å; K64-K68 WeakPolarHBondContact O-CB 3.23Å; K64-K68 WeakPolarHBondContact O-CG 3.32Å; K64-K68 PolarHBondContact O-N 3.41Å; K64-P74 HydrophobicContact CB-CG 4.28Å; K64-P74 HydrophobicContact CG-CG 3.89Å; K64-H76 WeakPolarHBondContact CB-O 3.5Å; K64-E77 WeakPolarHBondContact CB-O 3.49Å; K64-E77 VanDerWaalsContact CD-OE2 3.27Å; K64-E77 WeakPolarHBondContact CD-OE2 3.25Å; K64-E77 IonicContact NZ-OE1 2.64Å; K64-E77 PolarHBondContact NZ-OE1 2.98Å; K64-E77 IonicContact NZ-OE2 3.83Å; K64-E77 PolarHBondContact NZ-OE2 3.32Å
65S98.7Very high98.6Very high63 Ų6346.3 Ų46.344%0.44127%0.274SS..Hα-helixtrans-62.8-39.3176.7-63.80000111.5D62 K68 A69D62-S65 VanDerWaalsContact CG-CB 3.42Å; D62-S65 VanDerWaalsContact OD1-CB 3.26Å; D62-S65 WeakPolarHBondContact OD1-CB 3.02Å; D62-S65 PolarHBondContact OD1-N 3.12Å; D62-S65 PolarHBondContact OD1-OG 2.92Å; D62-S65 WeakPolarHBondContact OD2-CB 3.38Å; D62-S65 PolarHBondContact OD2-OG 3.03Å; S65-K68 PolarHBondContact O-N 3.46Å; S65-A69 WeakPolarHBondContact O-CB 3.29Å; S65-A69 PolarHBondContact O-N 2.98Å
66Y98.8Very high98.7Very high24 Ų2447.7 Ų47.79%0.09428%0.276CS..Hα-helixtrans-56.5-53.7175173.8-104.8000112.1D6 A13 V16 D62 T63 K64 K68 A69 L70 L99D6-Y66 HydrophobicContact CB-CE1 4.49Å; D6-Y66 WeakPolarHBondContact CB-OH 3.35Å; D6-Y66 PolarHBondContact OD2-OH 3.3Å; A13-Y66 HydrophobicContact CB-CE1 4.19Å; A13-Y66 HydrophobicContact CB-CE2 3.96Å; V16-Y66 HydrophobicContact CG2-CD2 3.48Å; V16-Y66 VanDerWaalsContact CG2-CD2 3.48Å; V16-Y66 HydrophobicContact CG2-CE2 3.98Å; V16-Y66 HydrophobicContact CG2-CG 3.85Å; D62-Y66 PolarHBondContact O-N 2.99Å; T63-Y66 WeakPolarHBondContact O-CB 3.03Å; T63-Y66 PolarHBondContact O-N 2.97Å; K64-Y66 VanDerWaalsContact C-N 3.29Å; K64-Y66 PolarHBondContact O-N 3.13Å; Y66-K68 PolarHBondContact O-N 2.84Å; Y66-A69 PolarHBondContact O-N 2.83Å; Y66-L70 HydrophobicContact CD1-CD1 4.14Å; Y66-L70 HydrophobicContact CD2-CD1 4.16Å; Y66-L70 HydrophobicContact CE1-CD1 3.65Å; Y66-L70 HydrophobicContact CE2-CD1 3.69Å; Y66-L70 HydrophobicContact CG-CD1 4.37Å; Y66-L70 VanDerWaalsContact CZ-CD1 3.41Å; Y66-L70 WeakPolarHBondContact O-CD1 3.39Å; Y66-L70 WeakPolarHBondContact O-CG 3.18Å; Y66-L70 PolarHBondContact O-N 3.42Å; Y66-L99 HydrophobicContact CD1-CD1 4.31Å
67W98.8Very high98.7Very high3 Ų350.1 Ų50.11%0.01129%0.286CS..Hα-helixtrans-65.9-38.4-179.7-69.6122.5000112.8D6 V8 T63 K64 L70 G71 I72 P74 L99 S100 P101D6-W67 WeakPolarHBondContact OD1-CH2 3.25Å; V8-W67 HydrophobicContact CB-CH2 4.37Å; V8-W67 HydrophobicContact CG2-CH2 3.91Å; V8-W67 HydrophobicContact CG2-CZ3 4.25Å; T63-W67 PolarHBondContact O-N 2.85Å; K64-W67 PolarHBondContact O-N 3.46Å; W67-L70 HydrophobicContact CE3-CD1 4.33Å; W67-L70 CarbonylContact O-C 3.41Å; W67-L70 WeakPolarHBondContact O-CA 3.39Å; W67-L70 WeakPolarHBondContact O-CB 3.23Å; W67-L70 PolarHBondContact O-N 2.89Å; W67-L70 VanDerWaalsContact O-N 3.12Å; W67-G71 PolarHBondContact O-N 2.89Å; W67-I72 CarbonylContact C-O 3.57Å; W67-I72 HydrophobicContact CB-CB 4.43Å; W67-I72 HydrophobicContact CE3-CB 4.27Å; W67-I72 HydrophobicContact CE3-CD1 3.83Å; W67-I72 HydrophobicContact CE3-CG2 4.3Å; W67-I72 HydrophobicContact CZ3-CD1 3.95Å; W67-I72 PolarHBondContact O-N 3.39Å; W67-P74 HydrophobicContact CB-CB 3.72Å; W67-P74 HydrophobicContact CB-CG 3.91Å; W67-P74 HydrophobicContact CG-CB 3.89Å; W67-L99 HydrophobicContact CZ2-CB 3.66Å; W67-S100 VanDerWaalsContact CZ2-C 3.4Å; W67-S100 PolarHBondContact NE1-O 2.93Å; W67-P101 HydrophobicContact CD2-CG 4.24Å; W67-P101 HydrophobicContact CE3-CG 4.17Å; W67-P101 HydrophobicContact CH2-CG 4.26Å; W67-P101 HydrophobicContact CZ2-CG 4.32Å; W67-P101 HydrophobicContact CZ3-CG 4.17Å
68K98.7Very high98.7Very high126 Ų12653.2 Ų53.255%0.54830%0.3SS..Hα-helixtrans-63.2-41.8176.4-79.3-175.9171.9-170.90112.9K64 S65 Y66 L70 G71K64-K68 HydrophobicContact CG-CD 4.18Å; K64-K68 WeakPolarHBondContact O-CB 3.23Å; K64-K68 WeakPolarHBondContact O-CG 3.32Å; K64-K68 PolarHBondContact O-N 3.41Å; S65-K68 PolarHBondContact O-N 3.46Å; Y66-K68 PolarHBondContact O-N 2.84Å; K68-L70 PolarHBondContact O-N 2.83Å; K68-L70 VanDerWaalsContact O-N 3.13Å; K68-G71 PolarHBondContact O-N 3.02Å
69A98.4Very high98.7Very high90 Ų9052.1 Ų52.174%0.74430%0.296SS*.Hα-helixtrans-60.1-22.617600000112.4S65 Y66S65-A69 WeakPolarHBondContact O-CB 3.29Å; S65-A69 PolarHBondContact O-N 2.98Å; Y66-A69 PolarHBondContact O-N 2.83Å
70L98.2Very high98.7Very high67 Ų6755.5 Ų55.535%0.35131%0.311SS..THydrogen-bonded Turntrans-97.56.7178.4-63167.2000113.4Y66 W67 K68 I72Y66-L70 HydrophobicContact CD1-CD1 4.14Å; Y66-L70 HydrophobicContact CD2-CD1 4.16Å; Y66-L70 HydrophobicContact CE1-CD1 3.65Å; Y66-L70 HydrophobicContact CE2-CD1 3.69Å; Y66-L70 HydrophobicContact CG-CD1 4.37Å; Y66-L70 VanDerWaalsContact CZ-CD1 3.41Å; Y66-L70 WeakPolarHBondContact O-CD1 3.39Å; Y66-L70 WeakPolarHBondContact O-CG 3.18Å; Y66-L70 PolarHBondContact O-N 3.42Å; W67-L70 HydrophobicContact CE3-CD1 4.33Å; W67-L70 CarbonylContact O-C 3.41Å; W67-L70 WeakPolarHBondContact O-CA 3.39Å; W67-L70 WeakPolarHBondContact O-CB 3.23Å; W67-L70 PolarHBondContact O-N 2.89Å; W67-L70 VanDerWaalsContact O-N 3.12Å; K68-L70 PolarHBondContact O-N 2.83Å; K68-L70 VanDerWaalsContact O-N 3.13Å; L70-I72 VanDerWaalsContact C-N 3.27Å; L70-I72 HydrophobicContact CB-CD1 4.46Å; L70-I72 PolarHBondContact O-N 2.97Å
71G98.4Very high98.7Very high74 Ų7454.6 Ų54.676%0.76331%0.308SS*.THydrogen-bonded Turntrans7118.4-179.800000114.5W67 K68W67-G71 PolarHBondContact O-N 2.89Å; K68-G71 PolarHBondContact O-N 3.02Å
72I98.5Very high98.7Very high47 Ų4758.4 Ų58.424%0.24133%0.331CS..  trans-104.4139.4-179.1-63.4170.9000109.1W67 L70 P74 P101W67-I72 CarbonylContact C-O 3.57Å; W67-I72 HydrophobicContact CB-CB 4.43Å; W67-I72 HydrophobicContact CE3-CB 4.27Å; W67-I72 HydrophobicContact CE3-CD1 3.83Å; W67-I72 HydrophobicContact CE3-CG2 4.3Å; W67-I72 HydrophobicContact CZ3-CD1 3.95Å; W67-I72 PolarHBondContact O-N 3.39Å; L70-I72 VanDerWaalsContact C-N 3.27Å; L70-I72 HydrophobicContact CB-CD1 4.46Å; L70-I72 PolarHBondContact O-N 2.97Å; I72-P74 WeakPolarHBondContact O-CD 3.45Å; I72-P101 HydrophobicContact CG2-CB 3.74Å; I72-P101 HydrophobicContact CG2-CG 3.55Å
73S98.6Very high98.7Very high83 Ų8358.5 Ų58.558%0.5833%0.33SS*.  trans-83.5110.4173.4-171.60000110.5Y102S73-Y102 WeakPolarHBondContact O-CE2 3.41Å
74P98.8Very high98.6Very high21 Ų2162 Ų6214%0.13635%0.351CS..  trans-87.3162.6176.236.9-34.8000112.1K64 W67 I72 P101K64-P74 HydrophobicContact CB-CG 4.28Å; K64-P74 HydrophobicContact CG-CG 3.89Å; W67-P74 HydrophobicContact CB-CB 3.72Å; W67-P74 HydrophobicContact CB-CG 3.91Å; W67-P74 HydrophobicContact CG-CB 3.89Å; I72-P74 WeakPolarHBondContact O-CD 3.45Å; P74-P101 CarbonylContact C-O 3.58Å; P74-P101 WeakPolarHBondContact CA-O 3.47Å
75F98.8Very high98.5Very high137 Ų13759.6 Ų59.660%0.60134%0.341SS*.SBendtrans-87.8-46.8173.1-177.1-101.5000113P101 Y102F75-P101 PolarHBondContact N-O 3.48Å; F75-Y102 HydrophobicContact CB-CD1 3.53Å; F75-Y102 HydrophobicContact CB-CE1 3.9Å; F75-Y102 HydrophobicContact CB-CG 3.96Å; F75-Y102 AromaticContact CD2-CD1 3.87Å; F75-Y102 HydrophobicContact CD2-CD1 3.87Å; F75-Y102 HydrophobicContact CD2-CE1 4Å; F75-Y102 AromaticContact CG-CD1 3.98Å; F75-Y102 HydrophobicContact CG-CD1 3.98Å; F75-Y102 HydrophobicContact CG-CE1 4.39Å
76H98.8Very high98.3Very high46 Ų4657.1 Ų57.121%0.21332%0.322CS..  trans-83.5148.1-172.4-53.989.9000111.3K64 Y104K64-H76 WeakPolarHBondContact CB-O 3.5Å; H76-Y104 AromaticContact CD2-CE1 3.73Å; H76-Y104 AromaticContact CE1-CD1 3.94Å; H76-Y104 AromaticContact NE2-CD1 3.92Å; H76-Y104 AromaticContact NE2-CE1 3.83Å
77E98.8Very high97.8Very high113 Ų11360.7 Ų60.753%0.52834%0.343SS..SBendtrans-73.1-39.5170.4-67.3-59.8129.500112K64K64-E77 WeakPolarHBondContact CB-O 3.49Å; K64-E77 VanDerWaalsContact CD-OE2 3.27Å; K64-E77 WeakPolarHBondContact CD-OE2 3.25Å; K64-E77 IonicContact NZ-OE1 2.64Å; K64-E77 PolarHBondContact NZ-OE1 2.98Å; K64-E77 IonicContact NZ-OE2 3.83Å; K64-E77 PolarHBondContact NZ-OE2 3.32Å
78H98.8Very high97.4Very high64 Ų6464.4 Ų64.430%0.29637%0.37SS..  trans-161.2170.9173.638.9-128.9000108E60 I61 T63 E80E60-H78 HydrophobicContact CG-CB 3.92Å; E60-H78 IonicContact OE1-CE1 3.84Å; E60-H78 IonicContact OE1-ND1 4Å; E60-H78 PolarHBondContact OE1-ND1 2.95Å; I61-H78 WeakPolarHBondContact O-CA 3.35Å; I61-H78 VanDerWaalsContact O-CB 3.24Å; I61-H78 WeakPolarHBondContact O-CB 3.38Å; T63-H78 WeakPolarHBondContact OG1-CA 3.34Å; H78-E80 IonicContact NE2-OE1 2.62Å
79A98.8Very high96.9Very high0 Ų059.9 Ų59.90%036%0.359CS..EExtended strand (participates in β ladder)trans-103.1125.4165.200000109.1I61 T63 Y104I61-A79 HydrophobicContact CB-CB 4.39Å; I61-A79 PolarHBondContact N-O 2.91Å; I61-A79 PolarHBondContact O-N 3.18Å; T63-A79 HydrophobicContact CG2-CB 3.75Å; A79-Y104 HydrophobicContact CB-CD1 4.08Å; A79-Y104 HydrophobicContact CB-CD2 3.86Å; A79-Y104 HydrophobicContact CB-CE1 4.05Å; A79-Y104 HydrophobicContact CB-CE2 3.83Å; A79-Y104 HydrophobicContact CB-CG 3.99Å
80E98.6Very high96.5Very high76 Ų7659.7 Ų59.736%0.35535%0.35SS..EExtended strand (participates in β ladder)trans-106.8139.3177.3-65.2-169.5133.500111K58 V59 E60 H78K58-E80 WeakPolarHBondContact CD-OE1 3.33Å; K58-E80 IonicContact NZ-OE1 2.67Å; K58-E80 PolarHBondContact NZ-OE1 3.48Å; V59-E80 WeakPolarHBondContact O-CA 3.46Å; E60-E80 HydrophobicContact CG-CG 4.46Å; H78-E80 IonicContact NE2-OE1 2.62Å
81V98.8Very high96.2Very high20 Ų2060.9 Ų60.912%0.12135%0.35CS..EExtended strand (participates in β ladder)trans-130.2115.3173-1720000108.2K58 V59 F83 I95 T106K58-V81 CarbonylContact C-O 3.59Å; K58-V81 WeakPolarHBondContact CA-O 3.4Å; V59-V81 HydrophobicContact CB-CB 4.44Å; V59-V81 PolarHBondContact N-O 3.02Å; V59-V81 PolarHBondContact O-N 2.83Å; V81-F83 HydrophobicContact CG1-CD1 4.31Å; V81-I95 HydrophobicContact CB-CG2 4.18Å; V81-I95 HydrophobicContact CG1-CG2 4.04Å; V81-I95 HydrophobicContact CG2-CG2 3.92Å; V81-T106 HydrophobicContact CG2-CG2 4.14Å; V81-T106 VanDerWaalsContact CG2-OG1 3.25Å; V81-T106 WeakPolarHBondContact CG2-OG1 3.34Å
82V98.7Very high96Very high79 Ų7963.8 Ų63.848%0.47934%0.338SS..EExtended strand (participates in β ladder)trans-115130.2-178.2-176.80000109.5W29 I56 Y57 K58W29-V82 HydrophobicContact CH2-CG1 3.8Å; W29-V82 HydrophobicContact CZ2-CG1 4.21Å; I56-V82 HydrophobicContact CG2-CG1 3.84Å; Y57-V82 WeakPolarHBondContact O-CA 3.47Å; K58-V82 HydrophobicContact CB-CG2 4.1Å; K58-V82 HydrophobicContact CD-CG2 4.02Å; K58-V82 HydrophobicContact CG-CG2 3.82Å
83F98.3Very high96Very high43 Ų4363 Ų6319%0.18933%0.332CS..EExtended strand (participates in β ladder)trans-154.8155.1-177.262.3-80.2000112.2F52 I56 Y57 V59 V81 A85 Y93 I95F52-F83 HydrophobicContact CZ-CE2 4.37Å; I56-F83 WeakPolarHBondContact CA-O 3.38Å; Y57-F83 PolarHBondContact N-O 2.88Å; Y57-F83 PolarHBondContact O-N 2.76Å; V59-F83 HydrophobicContact CG2-CE1 4.02Å; V81-F83 HydrophobicContact CG1-CD1 4.31Å; F83-A85 HydrophobicContact CD2-CB 4.28Å; F83-A85 HydrophobicContact CE2-CB 3.98Å; F83-Y93 HydrophobicContact CD2-CD1 4.23Å; F83-Y93 HydrophobicContact CD2-CE1 4.27Å; F83-Y93 AromaticContact CE2-CD1 3.88Å; F83-Y93 HydrophobicContact CE2-CD1 3.88Å; F83-Y93 HydrophobicContact CE2-CE1 4.21Å; F83-Y93 HydrophobicContact CE2-CG 4.27Å; F83-I95 HydrophobicContact CD1-CD1 4.36Å; F83-I95 HydrophobicContact CE1-CD1 3.96Å; F83-I95 HydrophobicContact CE1-CG1 4.22Å; F83-I95 HydrophobicContact CZ-CD1 4.21Å; F83-I95 HydrophobicContact CZ-CG1 4.46Å
84T98Very high95.9Very high76 Ų7660.9 Ų60.947%0.46632%0.316SS..EExtended strand (participates in β ladder)trans-84.6133.7167.3-54.20000109.1G55 D87G55-T84 WeakPolarHBondContact O-CA 3.4Å; T84-D87 HydrophobicContact CG2-CB 4.34Å
85A96.9Very high95.9Very high0 Ų060.1 Ų60.10%031%0.31CS..EExtended strand (participates in β ladder)trans-114.9146176.700000111.2F52 E54 G55 Y57 F83 D87 Y93F52-A85 HydrophobicContact CE1-CB 4.01Å; F52-A85 HydrophobicContact CE2-CB 4.01Å; F52-A85 HydrophobicContact CZ-CB 3.4Å; E54-A85 WeakPolarHBondContact CA-O 3.49Å; G55-A85 PolarHBondContact N-O 3.27Å; G55-A85 PolarHBondContact O-N 3.36Å; Y57-A85 HydrophobicContact CD2-CB 3.69Å; Y57-A85 HydrophobicContact CE2-CB 3.8Å; F83-A85 HydrophobicContact CD2-CB 4.28Å; F83-A85 HydrophobicContact CE2-CB 3.98Å; A85-D87 VanDerWaalsContact C-N 3.27Å; A85-D87 PolarHBondContact O-N 3.14Å; A85-Y93 HydrophobicContact CB-CE2 4.24Å
86N94.3Very high95.9Very high10 Ų1054.9 Ų54.95%0.05329%0.292CS..  trans62.619.1164.5-50.7-45.9000116.9F52 S88 G89 R91 Y93F52-N86 VanDerWaalsContact CD1-ND2 3.28Å; F52-N86 WeakPolarHBondContact CD1-ND2 3.33Å; F52-N86 VanDerWaalsContact CE1-ND2 3.29Å; F52-N86 WeakPolarHBondContact CE1-ND2 3.38Å; F52-N86 PolarHBondContact O-ND2 3.17Å; N86-S88 PolarHBondContact O-N 2.89Å; N86-S88 VanDerWaalsContact O-N 3.12Å; N86-G89 WeakPolarHBondContact CA-O 3.32Å; N86-G89 PolarHBondContact O-N 2.85Å; N86-G89 VanDerWaalsContact O-N 3.08Å; N86-R91 PolarHBondContact OD1-N 3.11Å; N86-Y93 PolarHBondContact N-OH 2.89Å; N86-Y93 VanDerWaalsContact N-OH 3.1Å; N86-Y93 WeakPolarHBondContact OD1-CE2 3.33Å
87D88.8Confident95.9Very high99 Ų9952.9 Ų52.953%0.52928%0.284SS..THydrogen-bonded Turntrans-56.9-24.9175.267.2-6.3000114T84 A85T84-D87 HydrophobicContact CG2-CB 4.34Å; A85-D87 VanDerWaalsContact C-N 3.27Å; A85-D87 PolarHBondContact O-N 3.14Å
88S88.6Confident95.9Very high82 Ų8251.2 Ų51.257%0.57328%0.278SS*.THydrogen-bonded Turntrans-118.629.4-178.4-51.10000111.3N86N86-S88 PolarHBondContact O-N 2.89Å; N86-S88 VanDerWaalsContact O-N 3.12Å
89G88.9Confident95.9Very high31 Ų3148.3 Ų48.332%0.3227%0.265SS..SBendtrans94.9170.6-176.200000114.2N86 R91N86-G89 WeakPolarHBondContact CA-O 3.32Å; N86-G89 PolarHBondContact O-N 2.85Å; N86-G89 VanDerWaalsContact O-N 3.08Å; G89-R91 PolarHBondContact O-N 2.83Å
90P90.3Very high95.9Very high86 Ų8650 Ų5056%0.55828%0.276SS*.  trans-59.9132.8-175.7-23.333.6000112.3P113P90-P113 HydrophobicContact CB-CG 4.25Å; P90-P113 WeakPolarHBondContact O-CD 3.46Å; P90-P113 WeakPolarHBondContact O-CG 3.38Å
91R92.9Very high95.9Very high92 Ų9247.4 Ų47.435%0.34727%0.266SS..  trans-135.9159.9174-60.7-175.2-172.1-153.62.8111.1N86 G89 Y93 V110N86-R91 PolarHBondContact OD1-N 3.11Å; G89-R91 PolarHBondContact O-N 2.83Å; R91-Y93 HydrophobicContact CB-CD2 4.42Å; R91-Y93 HydrophobicContact CB-CE2 3.65Å; R91-Y93 WeakPolarHBondContact O-CD2 3.5Å; R91-Y93 WeakPolarHBondContact O-CE2 3.38Å; R91-V110 HydrophobicContact CB-CG1 3.94Å; R91-V110 HydrophobicContact CG-CG1 4.43Å
92R93.8Very high95.9Very high135 Ų13553.5 Ų53.551%0.50929%0.288SS..EExtended strand (participates in β ladder)trans-94.7130.2172.8-68.3-178.9177.1171.81109.7V110 T111R92-V110 WeakPolarHBondContact O-CA 3.43Å; R92-T111 PolarHBondContact N-O 3.4Å; R92-T111 PolarHBondContact O-N 2.96Å
93Y97.1Very high95.9Very high30 Ų3052.7 Ų52.712%0.11829%0.286CS..EExtended strand (participates in β ladder)trans-116.1129.6-179.1-62.4-104.3000110.1M1 F52 F83 A85 N86 R91 V110M1-Y93 PolarHBondContact N-O 2.68Å; F52-Y93 AromaticContact CE1-CD2 3.6Å; F52-Y93 HydrophobicContact CE1-CD2 3.6Å; F52-Y93 AromaticContact CE1-CE2 3.79Å; F52-Y93 HydrophobicContact CE1-CE2 3.79Å; F52-Y93 HydrophobicContact CZ-CD2 4.06Å; F52-Y93 HydrophobicContact CZ-CE2 4.29Å; F83-Y93 HydrophobicContact CD2-CD1 4.23Å; F83-Y93 HydrophobicContact CD2-CE1 4.27Å; F83-Y93 AromaticContact CE2-CD1 3.88Å; F83-Y93 HydrophobicContact CE2-CD1 3.88Å; F83-Y93 HydrophobicContact CE2-CE1 4.21Å; F83-Y93 HydrophobicContact CE2-CG 4.27Å; A85-Y93 HydrophobicContact CB-CE2 4.24Å; N86-Y93 PolarHBondContact N-OH 2.89Å; N86-Y93 VanDerWaalsContact N-OH 3.1Å; N86-Y93 WeakPolarHBondContact OD1-CE2 3.33Å; R91-Y93 HydrophobicContact CB-CD2 4.42Å; R91-Y93 HydrophobicContact CB-CE2 3.65Å; R91-Y93 WeakPolarHBondContact O-CD2 3.5Å; R91-Y93 WeakPolarHBondContact O-CE2 3.38Å; Y93-V110 HydrophobicContact CD1-CG1 4.18Å; Y93-V110 HydrophobicContact CD1-CG2 3.67Å; Y93-V110 HydrophobicContact CE1-CG1 3.85Å; Y93-V110 HydrophobicContact CE1-CG2 3.83Å
94T97.9Very high96Very high38 Ų3854.3 Ų54.323%0.23329%0.291CS..EExtended strand (participates in β ladder)trans-113114.9163.3-65.30000108.9M1 A108 V109M1-T94 HydrophobicContact CE-CG2 3.27Å; M1-T94 WeakPolarHBondContact O-CA 3.41Å; T94-A108 CarbonylContact O-C 3.54Å; T94-A108 WeakPolarHBondContact O-CA 3.43Å; T94-V109 PolarHBondContact N-O 2.82Å; T94-V109 PolarHBondContact O-N 2.97Å
95I98.6Very high96Very high5 Ų554.5 Ų54.53%0.02630%0.296CS..EExtended strand (participates in β ladder)trans-92.7117.4171.3-53-55.1000107.6M1 V2 K3 V59 V81 F83 A108M1-I95 PolarHBondContact O-N 2.88Å; V2-I95 CarbonylContact C-O 3.58Å; V2-I95 WeakPolarHBondContact CA-O 3.35Å; V2-I95 HydrophobicContact CG2-CB 4.46Å; K3-I95 PolarHBondContact N-O 3.44Å; V59-I95 HydrophobicContact CG2-CG1 4.49Å; V81-I95 HydrophobicContact CB-CG2 4.18Å; V81-I95 HydrophobicContact CG1-CG2 4.04Å; V81-I95 HydrophobicContact CG2-CG2 3.92Å; F83-I95 HydrophobicContact CD1-CD1 4.36Å; F83-I95 HydrophobicContact CE1-CD1 3.96Å; F83-I95 HydrophobicContact CE1-CG1 4.22Å; F83-I95 HydrophobicContact CZ-CD1 4.21Å; F83-I95 HydrophobicContact CZ-CG1 4.46Å; I95-A108 HydrophobicContact CD1-CB 4.1Å
96A98.7Very high96.1Very high27 Ų2757.4 Ų57.422%0.22331%0.314CS..EExtended strand (participates in β ladder)trans-111.8130.7179.800000110.6K3 T106 T107K3-A96 CarbonylContact O-C 3.56Å; K3-A96 VanDerWaalsContact O-CA 3.25Å; K3-A96 WeakPolarHBondContact O-CA 3.29Å; A96-T106 CarbonylContact O-C 3.53Å; A96-T106 WeakPolarHBondContact O-CA 3.28Å; A96-T107 HydrophobicContact CB-CG2 3.91Å; A96-T107 PolarHBondContact N-O 2.67Å; A96-T107 PolarHBondContact O-N 3.32Å
97A98.8Very high96.3Very high4 Ų461.2 Ų61.23%0.03334%0.337CS..EExtended strand (participates in β ladder)trans-123.6133.3176.800000111.2K3 V4 L5 I61 L99 S105K3-A97 PolarHBondContact O-N 2.93Å; V4-A97 CarbonylContact C-O 3.51Å; V4-A97 WeakPolarHBondContact CA-O 3.41Å; V4-A97 HydrophobicContact CG1-CB 4.4Å; L5-A97 PolarHBondContact N-O 2.82Å; I61-A97 HydrophobicContact CD1-CB 3.79Å; A97-L99 HydrophobicContact CB-CD2 4.15Å; A97-S105 CarbonylContact C-O 3.58Å; A97-S105 VanDerWaalsContact CA-O 3.29Å; A97-S105 WeakPolarHBondContact CA-O 3.48Å
98L98.9Very high96.8Very high79 Ų7959.1 Ų59.141%0.41433%0.334SS..EExtended strand (participates in β ladder)trans-110.9117.5171.3179.764.8000108.6L5 A7 Y104 S105L5-L98 HydrophobicContact CB-CD1 3.67Å; A7-L98 HydrophobicContact CB-CD1 3.78Å; A7-L98 HydrophobicContact CB-CD2 4.43Å; A7-L98 HydrophobicContact CB-CG 4Å; L98-Y104 VanDerWaalsContact O-CA 3.23Å; L98-Y104 WeakPolarHBondContact O-CA 3.47Å; L98-S105 PolarHBondContact N-O 2.74Å; L98-S105 PolarHBondContact O-N 2.81Å
99L98.9Very high97.2Very high2 Ų259 Ų591%0.0133%0.33CS..EExtended strand (participates in β ladder)trans-103.5136.3-170-52-175.1000111.9V4 L5 A7 T63 Y66 W67 A97V4-L99 HydrophobicContact CG1-CD1 3.48Å; V4-L99 VanDerWaalsContact CG1-CD1 3.48Å; V4-L99 HydrophobicContact CG1-CD2 4.35Å; V4-L99 HydrophobicContact CG1-CG 3.71Å; L5-L99 PolarHBondContact O-N 3.42Å; A7-L99 VanDerWaalsContact CB-O 3.29Å; A7-L99 WeakPolarHBondContact CB-O 3.37Å; A7-L99 PolarHBondContact N-O 2.92Å; T63-L99 HydrophobicContact CG2-CD1 3.73Å; T63-L99 HydrophobicContact CG2-CD2 3.69Å; T63-L99 HydrophobicContact CG2-CG 4.36Å; Y66-L99 HydrophobicContact CD1-CD1 4.31Å; W67-L99 HydrophobicContact CZ2-CB 3.66Å; A97-L99 HydrophobicContact CB-CD2 4.15Å
100S98.8Very high97.5Very high35 Ų3560.6 Ų60.625%0.24533%0.333CS..EExtended strand (participates in β ladder)trans-124.5165.2157.3-60.80000108.9W67 Y102 S103W67-S100 VanDerWaalsContact CZ2-C 3.4Å; W67-S100 PolarHBondContact NE1-O 2.93Å; S100-Y102 PolarHBondContact O-N 2.94Å; S100-S103 CarbonylContact C-O 3.39Å; S100-S103 WeakPolarHBondContact CA-O 3.37Å; S100-S103 WeakPolarHBondContact CB-OG 3.46Å; S100-S103 PolarHBondContact N-O 3.25Å; S100-S103 PolarHBondContact O-N 3.25Å
101P98.6Very high97.7Very high22 Ų2259.5 Ų59.514%0.14333%0.325CS..THydrogen-bonded Turntrans-61.9-31.4-178.3-25.635.9000113.3V8 W67 I72 P74 F75V8-P101 HydrophobicContact CG2-CG 4.12Å; W67-P101 HydrophobicContact CD2-CG 4.24Å; W67-P101 HydrophobicContact CE3-CG 4.17Å; W67-P101 HydrophobicContact CH2-CG 4.26Å; W67-P101 HydrophobicContact CZ2-CG 4.32Å; W67-P101 HydrophobicContact CZ3-CG 4.17Å; I72-P101 HydrophobicContact CG2-CB 3.74Å; I72-P101 HydrophobicContact CG2-CG 3.55Å; P74-P101 CarbonylContact C-O 3.58Å; P74-P101 WeakPolarHBondContact CA-O 3.47Å; F75-P101 PolarHBondContact N-O 3.48Å
102Y98.7Very high97.4Very high148 Ų14858.7 Ų58.758%0.5833%0.327SS*.THydrogen-bonded Turntrans-117.68.5-178.1-71.5-103000114S73 F75 S100S73-Y102 WeakPolarHBondContact O-CE2 3.41Å; F75-Y102 HydrophobicContact CB-CD1 3.53Å; F75-Y102 HydrophobicContact CB-CE1 3.9Å; F75-Y102 HydrophobicContact CB-CG 3.96Å; F75-Y102 AromaticContact CD2-CD1 3.87Å; F75-Y102 HydrophobicContact CD2-CD1 3.87Å; F75-Y102 HydrophobicContact CD2-CE1 4Å; F75-Y102 AromaticContact CG-CD1 3.98Å; F75-Y102 HydrophobicContact CG-CD1 3.98Å; F75-Y102 HydrophobicContact CG-CE1 4.39Å; S100-Y102 PolarHBondContact O-N 2.94Å
103S98.8Very high96.2Very high62 Ų6254.4 Ų54.443%0.43432%0.317SS..EExtended strand (participates in β ladder)trans-152.6154.8174.967.50000110.5S100S100-S103 CarbonylContact C-O 3.39Å; S100-S103 WeakPolarHBondContact CA-O 3.37Å; S100-S103 WeakPolarHBondContact CB-OG 3.46Å; S100-S103 PolarHBondContact N-O 3.25Å; S100-S103 PolarHBondContact O-N 3.25Å
104Y98.9Very high94.4Very high77 Ų7762.7 Ų62.730%0.30235%0.354SS..EExtended strand (participates in β ladder)trans-141.7151.1161.466.9-86.8000108.9H76 A79 L98 T106H76-Y104 AromaticContact CD2-CE1 3.73Å; H76-Y104 AromaticContact CE1-CD1 3.94Å; H76-Y104 AromaticContact NE2-CD1 3.92Å; H76-Y104 AromaticContact NE2-CE1 3.83Å; A79-Y104 HydrophobicContact CB-CD1 4.08Å; A79-Y104 HydrophobicContact CB-CD2 3.86Å; A79-Y104 HydrophobicContact CB-CE1 4.05Å; A79-Y104 HydrophobicContact CB-CE2 3.83Å; A79-Y104 HydrophobicContact CB-CG 3.99Å; L98-Y104 VanDerWaalsContact O-CA 3.23Å; L98-Y104 WeakPolarHBondContact O-CA 3.47Å; Y104-T106 HydrophobicContact CE2-CG2 4.47Å
105S98.8Very high91.9Very high80 Ų8071.1 Ų71.156%0.55939%0.39SS*.EExtended strand (participates in β ladder)trans-112.6138.2166.7-64.20000108.2A97 L98A97-S105 CarbonylContact C-O 3.58Å; A97-S105 VanDerWaalsContact CA-O 3.29Å; A97-S105 WeakPolarHBondContact CA-O 3.48Å; L98-S105 PolarHBondContact N-O 2.74Å; L98-S105 PolarHBondContact O-N 2.81Å
106T98.8Very high91.6Very high61 Ų6174.4 Ų74.437%0.37441%0.409SS..EExtended strand (participates in β ladder)trans-121.2142.9172.5-173.90000110V81 A96 Y104V81-T106 HydrophobicContact CG2-CG2 4.14Å; V81-T106 VanDerWaalsContact CG2-OG1 3.25Å; V81-T106 WeakPolarHBondContact CG2-OG1 3.34Å; A96-T106 CarbonylContact O-C 3.53Å; A96-T106 WeakPolarHBondContact O-CA 3.28Å; Y104-T106 HydrophobicContact CE2-CG2 4.47Å
107T98.6Very high91.2Very high90 Ų9076.9 Ų76.955%0.55242%0.418SS*.EExtended strand (participates in β ladder)trans-144.1160.3173.9-170.50000110A96A96-T107 HydrophobicContact CB-CG2 3.91Å; A96-T107 PolarHBondContact N-O 2.67Å; A96-T107 PolarHBondContact O-N 3.32Å
108A98.4Very high90.8Very high55 Ų5580.9 Ų80.946%0.45544%0.44SS..EExtended strand (participates in β ladder)trans-121.7131.8177.800000110.3T94 I95 V110T94-A108 CarbonylContact O-C 3.54Å; T94-A108 WeakPolarHBondContact O-CA 3.43Å; I95-A108 HydrophobicContact CD1-CB 4.1Å; A108-V110 HydrophobicContact CB-CG2 4.34Å
109V97.8Very high90.3Very high81 Ų8181.1 Ų81.149%0.49144%0.441SS..EExtended strand (participates in β ladder)trans-103.9118.8163.8-176.60000107.2T94 T111T94-V109 PolarHBondContact N-O 2.82Å; T94-V109 PolarHBondContact O-N 2.97Å; V109-T111 HydrophobicContact CG1-CG2 4.22Å
110V95.9Very high89.8Confident63 Ų6386 Ų8638%0.38247%0.468SS..EExtended strand (participates in β ladder)trans-117.7120.9-178.7-173.20000108.5R91 R92 Y93 A108R91-V110 HydrophobicContact CB-CG1 3.94Å; R91-V110 HydrophobicContact CG-CG1 4.43Å; R92-V110 WeakPolarHBondContact O-CA 3.43Å; Y93-V110 HydrophobicContact CD1-CG1 4.18Å; Y93-V110 HydrophobicContact CD1-CG2 3.67Å; Y93-V110 HydrophobicContact CE1-CG1 3.85Å; Y93-V110 HydrophobicContact CE1-CG2 3.83Å; A108-V110 HydrophobicContact CB-CG2 4.34Å
111T93.3Very high89.2Confident63 Ų6389.4 Ų89.439%0.38748%0.483SS..EExtended strand (participates in β ladder)trans-124.715517964.90000110.9R92 V109R92-T111 PolarHBondContact N-O 3.4Å; R92-T111 PolarHBondContact O-N 2.96Å; V109-T111 HydrophobicContact CG1-CG2 4.22Å
112N86.8Confident88.5Confident75 Ų7594.2 Ų94.240%0.40151%0.507SS..  trans-74.2152.8174-73-34.1000110.3K114N112-K114 PolarHBondContact O-N 2.72Å; N112-K114 VanDerWaalsContact O-N 3.14Å
113P69.5Low87.7Confident46 Ų4690.1 Ų90.130%0.29950%0.502SS..THydrogen-bonded Turntrans-65-17.3179.4-17.930000113.9P90P90-P113 HydrophobicContact CB-CG 4.25Å; P90-P113 WeakPolarHBondContact O-CD 3.46Å; P90-P113 WeakPolarHBondContact O-CG 3.38Å
114K57.9Low86.8Confident204 Ų20492.4 Ų92.489%0.88751%0.507SS*.THydrogen-bonded Turntrans-104.32.8-171.4-70-173.2176.7-179.60114.9N112N112-K114 PolarHBondContact O-N 2.72Å; N112-K114 VanDerWaalsContact O-N 3.14Å
115E46.8Very low85.7Confident214 Ų21493.8 Ų93.8100%153%0.526SS*.  trans-115.20172.8-81.4-177.3154.400111.5

Retrieved 115 of 115 residues in 62 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).