A0A090MHY8_HUMAN Loading...

MHC class II antigen

AlphaFold DB (A0A1X9I503), UniProt , Accession A0A090MHY8, Species HUMAN (Homo sapiens, Human), Gene HLA-DRB1, Length 89 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
1R83.6Confident95.4Very high281 Ų28187 Ų87100%1.0642%0.415SS*.  0128.90175178176.9-179.2-0.2106.9
2F91.1Very high95.5Very high119 Ų11985.6 Ų85.652%0.52241%0.406SS..  trans-81.3139.3174.8177.5-118.3000110.3E4 H27 N28F2-E4 HydrophobicContact CE1-CB 3.92Å; F2-E4 HydrophobicContact CZ-CB 3.75Å; F2-E4 HydrophobicContact CZ-CG 4.47Å; F2-E4 WeakPolarHBondContact CZ-OE2 3.41Å; F2-H27 AromaticContact CD2-CE1 3.97Å; F2-H27 AromaticContact CE2-CE1 2.98Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.32Å; F2-H27 AromaticContact CE2-CG 3.98Å; F2-H27 AromaticContact CE2-ND1 3.25Å; F2-H27 WeakPolarHBondContact CE2-ND1 3.25Å; F2-H27 AromaticContact CE2-NE2 3.52Å; F2-H27 AromaticContact CZ-CE1 3.45Å; F2-H27 VanDerWaalsContact CZ-CE1 3.45Å; F2-H27 WeakPolarHBondContact CZ-CE1 3.4Å; F2-H27 AromaticContact CZ-ND1 3.51Å; F2-N28 WeakPolarHBondContact CA-OD1 3.38Å; F2-N28 WeakPolarHBondContact CD2-OD1 3.29Å
3L95.5Very high95.4Very high73 Ų7386.8 Ų86.838%0.38241%0.409SS..  trans-135.8121.6175.2179.267.7000109.6Y5 N28L3-Y5 HydrophobicContact CD2-CD1 3.96Å; L3-Y5 HydrophobicContact CD2-CE1 4.07Å; L3-Y5 HydrophobicContact CG-CD1 3.96Å; L3-Y5 HydrophobicContact CG-CE1 4.5Å; L3-N28 PolarHBondContact N-OD1 3.35Å; L3-N28 PolarHBondContact O-N 3.16Å
4E95.6Very high95.1Very high86 Ų8690.4 Ų90.440%0.40243%0.433SS..EExtended strand (participates in β ladder)trans-117.8131.3170.5-168.967-144.400107.9F2 F26 H27F2-E4 HydrophobicContact CE1-CB 3.92Å; F2-E4 HydrophobicContact CZ-CB 3.75Å; F2-E4 HydrophobicContact CZ-CG 4.47Å; F2-E4 WeakPolarHBondContact CZ-OE2 3.41Å; E4-F26 WeakPolarHBondContact CA-O 3.48Å; E4-H27 IonicContact OE2-CG 3.87Å; E4-H27 IonicContact OE2-ND1 2.65Å; E4-H27 PolarHBondContact OE2-ND1 3.4Å
5Y96.5Very high94.7Very high87 Ų8786.5 Ų86.534%0.34143%0.426SS..EExtended strand (participates in β ladder)trans-153.4162.9173.969.6-81.8000111.4L3 T7 F26L3-Y5 HydrophobicContact CD2-CD1 3.96Å; L3-Y5 HydrophobicContact CD2-CE1 4.07Å; L3-Y5 HydrophobicContact CG-CD1 3.96Å; L3-Y5 HydrophobicContact CG-CE1 4.5Å; Y5-T7 HydrophobicContact CD2-CG2 4.24Å; Y5-T7 HydrophobicContact CE2-CG2 4.12Å; Y5-F26 HydrophobicContact CD1-CB 3.75Å; Y5-F26 HydrophobicContact CD1-CG 4.49Å; Y5-F26 HydrophobicContact CD2-CB 4.24Å; Y5-F26 AromaticContact CD2-CD2 3.75Å; Y5-F26 HydrophobicContact CD2-CD2 3.75Å; Y5-F26 HydrophobicContact CD2-CE2 4.46Å; Y5-F26 HydrophobicContact CD2-CG 4.25Å; Y5-F26 HydrophobicContact CE1-CB 3.38Å; Y5-F26 HydrophobicContact CE1-CD2 4.37Å; Y5-F26 AromaticContact CE1-CG 3.9Å; Y5-F26 HydrophobicContact CE1-CG 3.9Å; Y5-F26 HydrophobicContact CE2-CB 3.89Å; Y5-F26 HydrophobicContact CE2-CD1 4.31Å; Y5-F26 AromaticContact CE2-CD2 3.25Å; Y5-F26 HydrophobicContact CE2-CD2 3.25Å; Y5-F26 AromaticContact CE2-CE2 3.76Å; Y5-F26 HydrophobicContact CE2-CE2 3.76Å; Y5-F26 AromaticContact CE2-CG 3.58Å; Y5-F26 HydrophobicContact CE2-CG 3.58Å; Y5-F26 HydrophobicContact CE2-CZ 4.47Å; Y5-F26 HydrophobicContact CG-CB 4.17Å; Y5-F26 HydrophobicContact CG-CD2 4.47Å; Y5-F26 VanDerWaalsContact CZ-CB 3.44Å; Y5-F26 AromaticContact CZ-CD1 3.87Å; Y5-F26 AromaticContact CZ-CD2 3.62Å; Y5-F26 AromaticContact CZ-CG 3.37Å; Y5-F26 PolarHBondContact N-O 3Å; Y5-F26 VanDerWaalsContact N-O 3.12Å; Y5-F26 PolarHBondContact O-N 3.18Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.29Å; Y5-F26 WeakPolarHBondContact OH-CG 3.29Å
6S97.4Very high94.7Very high67 Ų6784.9 Ų84.947%0.46942%0.422SS..EExtended strand (participates in β ladder)trans-129.4157.4174.260.70000111.4R24S6-R24 CarbonylContact C-O 3.44Å; S6-R24 WeakPolarHBondContact CA-O 3.31Å; S6-R24 VanDerWaalsContact CB-O 3.25Å; S6-R24 WeakPolarHBondContact CB-O 3.29Å
7T98.2Very high94.5Very high34 Ų3488.5 Ų88.521%0.20944%0.438CS..EExtended strand (participates in β ladder)trans-122.4131.7174.963.40000112Y5 E9 E23 R24 F26Y5-T7 HydrophobicContact CD2-CG2 4.24Å; Y5-T7 HydrophobicContact CE2-CG2 4.12Å; T7-E9 WeakPolarHBondContact CB-OE1 3.37Å; T7-E9 PolarHBondContact OG1-OE1 3.12Å; T7-E23 WeakPolarHBondContact O-CA 3.22Å; T7-R24 PolarHBondContact N-O 3.44Å; T7-R24 PolarHBondContact O-N 2.98Å; T7-R24 VanDerWaalsContact O-N 3.08Å; T7-R24 PolarHBondContact OG1-NE 3.19Å; T7-F26 HydrophobicContact CG2-CE2 3.92Å
8S97.9Very high94.6Very high57 Ų5791.6 Ų91.640%0.39944%0.444SS..EExtended strand (participates in β ladder)trans-90.372172.4530000116
9E98.2Very high94.8Very high48 Ų4887.2 Ų87.222%0.22442%0.423CS..EExtended strand (participates in β ladder)trans-98.3142.3-170.4-82153.4-89.800115.4T7 H11 F21 L22 R24T7-E9 WeakPolarHBondContact CB-OE1 3.37Å; T7-E9 PolarHBondContact OG1-OE1 3.12Å; E9-H11 IonicContact OE2-NE2 2.59Å; E9-F21 WeakPolarHBondContact O-CA 3.36Å; E9-F21 WeakPolarHBondContact O-CD2 3.25Å; E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.44Å; E9-L22 PolarHBondContact O-N 3.27Å; E9-R24 VanDerWaalsContact CD-NH1 3.3Å; E9-R24 IonicContact OE1-CZ 2.79Å; E9-R24 IonicContact OE1-NE 3.26Å; E9-R24 PolarHBondContact OE1-NE 2.89Å; E9-R24 IonicContact OE1-NH1 3.22Å; E9-R24 PolarHBondContact OE1-NH1 3.47Å; E9-R24 IonicContact OE1-NH2 2.64Å; E9-R24 PolarHBondContact OE1-NH2 3.03Å; E9-R24 IonicContact OE2-CZ 3.05Å; E9-R24 IonicContact OE2-NH1 2.79Å; E9-R24 PolarHBondContact OE2-NH1 2.03Å; E9-R24 IonicContact OE2-NH2 2.71Å; E9-R24 PolarHBondContact OE2-NH2 3.46Å
10C98.1Very high95Very high35 Ų3586.2 Ų86.224%0.23641%0.414CS..EExtended strand (participates in β ladder)trans-126.6116.2172.7-62.70000109.4F12 R20 Y73 C74C10-F12 HydrophobicContact CB-CD2 4.3Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.63Å; C10-F12 WeakPolarHBondContact O-CD2 3.46Å; C10-R20 WeakPolarHBondContact CA-O 3.41Å; C10-Y73 VanDerWaalsContact SG-CD1 3.59Å; C10-C74 HydrophobicContact CB-CB 3.63Å; C10-C74 WeakPolarHBondContact CB-SG 3.41Å; C10-C74 WeakPolarHBondContact SG-CA 3.48Å; C10-C74 WeakPolarHBondContact SG-CB 3.43Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.89Å
11H97.4Very high95.2Very high70 Ų7082.4 Ų82.432%0.32440%0.396SS..EExtended strand (participates in β ladder)trans-102.6120.4175.3-60.1-87000109.8E9 F13 V19 R20E9-H11 IonicContact OE2-NE2 2.59Å; H11-F13 HydrophobicContact CB-CE2 4.05Å; H11-F13 HydrophobicContact CB-CZ 4.33Å; H11-V19 WeakPolarHBondContact O-CA 2.99Å; H11-R20 HydrophobicContact CB-CB 4.35Å; H11-R20 PolarHBondContact N-O 2.91Å; H11-R20 PolarHBondContact O-N 2.96Å
12F96.1Very high95.9Very high70 Ų7069.4 Ų69.431%0.30735%0.347SS..EExtended strand (participates in β ladder)trans-107131.7-175.2-62.8-87.1000110.3C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.3Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.63Å; C10-F12 WeakPolarHBondContact O-CD2 3.46Å; F12-G15 WeakPolarHBondContact CB-O 3.38Å; F12-T16 HydrophobicContact CD1-CG2 4.4Å; F12-T16 HydrophobicContact CE1-CG2 4.49Å; F12-V19 HydrophobicContact CD1-CB 4.46Å; F12-V19 HydrophobicContact CD1-CG1 4.03Å; F12-V19 HydrophobicContact CD1-CG2 3.7Å; F12-V19 HydrophobicContact CE1-CG1 3.83Å; F12-V19 HydrophobicContact CE1-CG2 4Å; F12-V19 HydrophobicContact CZ-CG1 4.45Å; F12-C74 HydrophobicContact CE1-CB 4.25Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.22Å; F12-Y78 AromaticContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CE2 4.28Å; F12-Y78 HydrophobicContact CD1-CG 4.32Å; F12-Y78 HydrophobicContact CD2-CD2 4.19Å; F12-Y78 AromaticContact CE1-CD2 3.66Å; F12-Y78 HydrophobicContact CE1-CD2 3.66Å; F12-Y78 AromaticContact CE1-CG 3.95Å; F12-Y78 HydrophobicContact CE1-CG 3.95Å; F12-Y78 HydrophobicContact CE2-CD2 4.1Å; F12-Y78 HydrophobicContact CG-CD2 4.01Å; F12-Y78 HydrophobicContact CG-CE2 4.3Å; F12-Y78 AromaticContact CZ-CD2 3.84Å; F12-Y78 HydrophobicContact CZ-CD2 3.84Å; F12-Y78 HydrophobicContact CZ-CG 4.29Å
13F94.3Very high96.2Very high101 Ų10164.2 Ų64.244%0.44333%0.325SS..EExtended strand (participates in β ladder)trans-125.1127.4175.9-55.2-88.9000108.9H11 R18H11-F13 HydrophobicContact CB-CE2 4.05Å; H11-F13 HydrophobicContact CB-CZ 4.33Å; F13-R18 HydrophobicContact CB-CB 4.25Å; F13-R18 HydrophobicContact CD2-CG 4.23Å; F13-R18 PolarHBondContact N-O 3.21Å; F13-R18 PolarHBondContact O-N 2.87Å
14N92Very high96.4Very high138 Ų13863.2 Ų63.274%0.73832%0.316SS*.THydrogen-bonded Turntrans51.356.2-174.9-59.9-20.8000112.4T16 E17N14-T16 PolarHBondContact O-N 3.11Å; N14-E17 HydrophobicContact CB-CB 4.39Å; N14-E17 WeakPolarHBondContact CB-OE2 3.03Å
15G89.1Confident96.5Very high32 Ų3261 Ų6133%0.3330%0.304SS..THydrogen-bonded Turntrans70.4-126.6-172.400000110.9F12F12-G15 WeakPolarHBondContact CB-O 3.38Å
16T93.7Very high96.6Very high60 Ų6057.8 Ų57.837%0.36829%0.292SS..THydrogen-bonded Turntrans-101.99.8-178.956.90000113.9F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.4Å; F12-T16 HydrophobicContact CE1-CG2 4.49Å; N14-T16 PolarHBondContact O-N 3.11Å; T16-R75 HydrophobicContact CG2-CG 4.4Å; T16-R75 PolarHBondContact O-NE 2.9Å; T16-R75 VanDerWaalsContact O-NE 3.08Å; T16-R75 PolarHBondContact O-NH2 3.34Å; T16-Y78 HydrophobicContact CG2-CD1 3.51Å; T16-Y78 HydrophobicContact CG2-CD2 4.46Å; T16-Y78 HydrophobicContact CG2-CE1 3.95Å; T16-Y78 HydrophobicContact CG2-CG 3.82Å
17E92.4Very high96.5Very high147 Ų14757.3 Ų57.369%0.68728%0.282SS*.THydrogen-bonded Turntrans-58.7-56180-174.7-177.7-175.500110.3N14N14-E17 HydrophobicContact CB-CB 4.39Å; N14-E17 WeakPolarHBondContact CB-OE2 3.03Å
18R96.4Very high96.4Very high144 Ų14459.2 Ų59.254%0.54329%0.291SS..EExtended strand (participates in β ladder)trans-118.1125.1171.4-178.7-179.8175.2-171.1-2110F13 D38F13-R18 HydrophobicContact CB-CB 4.25Å; F13-R18 HydrophobicContact CD2-CG 4.23Å; F13-R18 PolarHBondContact N-O 3.21Å; F13-R18 PolarHBondContact O-N 2.87Å; R18-D38 IonicContact NH2-OD2 3.17Å; R18-D38 PolarHBondContact NH2-OD2 2.91Å
19V97.9Very high96.2Very high8 Ų863.9 Ų63.95%0.04831%0.307CS..EExtended strand (participates in β ladder)trans-129.9132.2-179.2-176.20000108.6H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 2.99Å; F12-V19 HydrophobicContact CD1-CB 4.46Å; F12-V19 HydrophobicContact CD1-CG1 4.03Å; F12-V19 HydrophobicContact CD1-CG2 3.7Å; F12-V19 HydrophobicContact CE1-CG1 3.83Å; F12-V19 HydrophobicContact CE1-CG2 4Å; F12-V19 HydrophobicContact CZ-CG1 4.45Å; V19-V70 HydrophobicContact CB-CG1 3.75Å; V19-V70 HydrophobicContact CG1-CG1 3.94Å; V19-V70 WeakPolarHBondContact O-CG1 3.47Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; V19-R75 HydrophobicContact CG2-CG 3.94Å
20R98.3Very high96.2Very high66 Ų6667.4 Ų67.425%0.24932%0.323CS..EExtended strand (participates in β ladder)trans-116.6123.9174.6178.7179.1174.8-161.3-5.2109.6C10 H11 D36 S37C10-R20 WeakPolarHBondContact CA-O 3.41Å; H11-R20 HydrophobicContact CB-CB 4.35Å; H11-R20 PolarHBondContact N-O 2.91Å; H11-R20 PolarHBondContact O-N 2.96Å; R20-D36 IonicContact CZ-OD1 3.3Å; R20-D36 IonicContact CZ-OD2 3.68Å; R20-D36 VanDerWaalsContact CZ-OD2 3.25Å; R20-D36 IonicContact NE-OD1 3Å; R20-D36 PolarHBondContact NE-OD1 2.88Å; R20-D36 IonicContact NE-OD2 3.93Å; R20-D36 PolarHBondContact NE-OD2 2.97Å; R20-D36 VanDerWaalsContact NH2-CG 3.33Å; R20-D36 IonicContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; R20-S37 WeakPolarHBondContact CA-OG 3.47Å
21F98.6Very high96.2Very high7 Ų767.1 Ų67.13%0.03132%0.318CS..EExtended strand (participates in β ladder)trans-95.4132.5172.2174.8-107.7000109.7E9 E23 F35 S37 A69 V70 Y73E9-F21 WeakPolarHBondContact O-CA 3.36Å; E9-F21 WeakPolarHBondContact O-CD2 3.25Å; F21-E23 HydrophobicContact CE1-CB 3.97Å; F21-E23 HydrophobicContact CZ-CB 3.98Å; F21-F35 AromaticContact CD1-CD1 3.95Å; F21-F35 HydrophobicContact CD1-CD1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 4.09Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-S37 PolarHBondContact N-OG 3.04Å; F21-S37 PolarHBondContact O-N 2.91Å; F21-S37 PolarHBondContact O-OG 3.25Å; F21-A69 HydrophobicContact CD1-CB 3.67Å; F21-A69 HydrophobicContact CD2-CB 4.15Å; F21-A69 HydrophobicContact CE1-CB 3.7Å; F21-A69 HydrophobicContact CE2-CB 4.16Å; F21-A69 HydrophobicContact CG-CB 3.9Å; F21-A69 HydrophobicContact CZ-CB 3.94Å; F21-V70 HydrophobicContact CB-CG2 3.96Å; F21-Y73 HydrophobicContact CD2-CD1 4.28Å; F21-Y73 HydrophobicContact CE2-CD1 4.02Å; F21-Y73 HydrophobicContact CE2-CE1 4.41Å
22L98.5Very high96.2Very high8 Ų864 Ų644%0.04230%0.304CS..EExtended strand (participates in β ladder)trans-134.9112.4-177.9-17161.8000109.1E9 R24 F35 D36E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.44Å; E9-L22 PolarHBondContact O-N 3.27Å; L22-R24 HydrophobicContact CD1-CG 4.38Å; L22-R24 HydrophobicContact CD2-CG 4.4Å; L22-R24 HydrophobicContact CG-CG 3.9Å; L22-F35 WeakPolarHBondContact CA-O 3.33Å; L22-F35 WeakPolarHBondContact CD1-O 3.41Å; L22-D36 HydrophobicContact CD1-CB 3.95Å
23E98.6Very high96.3Very high10 Ų1060.8 Ų60.85%0.04729%0.29CS..EExtended strand (participates in β ladder)trans-103.2123.5172.9-167.2-179.2-123.300108.3T7 F21 Y25 R34 F35 Y42 R66T7-E23 WeakPolarHBondContact O-CA 3.22Å; F21-E23 HydrophobicContact CE1-CB 3.97Å; F21-E23 HydrophobicContact CZ-CB 3.98Å; E23-Y25 HydrophobicContact CG-CE2 3.72Å; E23-Y25 PolarHBondContact OE1-OH 3.13Å; E23-Y25 WeakPolarHBondContact OE2-CE2 3.45Å; E23-Y25 PolarHBondContact OE2-OH 3.42Å; E23-R34 CarbonylContact O-C 3.46Å; E23-R34 WeakPolarHBondContact O-CA 3.46Å; E23-R34 WeakPolarHBondContact O-CB 3.33Å; E23-F35 HydrophobicContact CB-CB 4.19Å; E23-F35 PolarHBondContact N-O 3.4Å; E23-F35 PolarHBondContact O-N 3Å; E23-Y42 WeakPolarHBondContact OE2-CE1 3.23Å; E23-Y42 PolarHBondContact OE2-OH 3.37Å; E23-R66 VanDerWaalsContact CD-NE 3.26Å; E23-R66 IonicContact OE1-CZ 2.94Å; E23-R66 VanDerWaalsContact OE1-CZ 3.3Å; E23-R66 IonicContact OE1-NE 2.67Å; E23-R66 PolarHBondContact OE1-NE 3.01Å; E23-R66 IonicContact OE1-NH2 3.67Å; E23-R66 PolarHBondContact OE1-NH2 3.29Å; E23-R66 IonicContact OE2-CZ 2.97Å; E23-R66 IonicContact OE2-NE 2.97Å; E23-R66 PolarHBondContact OE2-NE 3.08Å; E23-R66 IonicContact OE2-NH2 2.82Å
24R98.6Very high96.5Very high52 Ų5259.7 Ų59.720%0.19628%0.283CS..EExtended strand (participates in β ladder)trans-126.4143.8-178.5-55.2-172.6-64.9-125.615.5110.7S6 T7 E9 L22 F26 E31 R34S6-R24 CarbonylContact C-O 3.44Å; S6-R24 WeakPolarHBondContact CA-O 3.31Å; S6-R24 VanDerWaalsContact CB-O 3.25Å; S6-R24 WeakPolarHBondContact CB-O 3.29Å; T7-R24 PolarHBondContact N-O 3.44Å; T7-R24 PolarHBondContact O-N 2.98Å; T7-R24 VanDerWaalsContact O-N 3.08Å; T7-R24 PolarHBondContact OG1-NE 3.19Å; E9-R24 VanDerWaalsContact CD-NH1 3.3Å; E9-R24 IonicContact OE1-CZ 2.79Å; E9-R24 IonicContact OE1-NE 3.26Å; E9-R24 PolarHBondContact OE1-NE 2.89Å; E9-R24 IonicContact OE1-NH1 3.22Å; E9-R24 PolarHBondContact OE1-NH1 3.47Å; E9-R24 IonicContact OE1-NH2 2.64Å; E9-R24 PolarHBondContact OE1-NH2 3.03Å; E9-R24 IonicContact OE2-CZ 3.05Å; E9-R24 IonicContact OE2-NH1 2.79Å; E9-R24 PolarHBondContact OE2-NH1 2.03Å; E9-R24 IonicContact OE2-NH2 2.71Å; E9-R24 PolarHBondContact OE2-NH2 3.46Å; L22-R24 HydrophobicContact CD1-CG 4.38Å; L22-R24 HydrophobicContact CD2-CG 4.4Å; L22-R24 HydrophobicContact CG-CG 3.9Å; R24-F26 HydrophobicContact CB-CD2 4.36Å; R24-F26 HydrophobicContact CB-CE2 3.52Å; R24-F26 HydrophobicContact CB-CZ 3.87Å; R24-E31 HydrophobicContact CB-CG 4.32Å; R24-E31 WeakPolarHBondContact CD-OE1 3.41Å; R24-E31 WeakPolarHBondContact CG-OE1 3.42Å; R24-R34 HydrophobicContact CG-CB 4.26Å
25Y98.3Very high96.8Very high41 Ų4153.1 Ų53.116%0.16125%0.248CC..EExtended strand (participates in β ladder)trans-119.4139.2177.2-63.4-100.3000109.4E23 E31 N32 V33 Y42 W56E23-Y25 HydrophobicContact CG-CE2 3.72Å; E23-Y25 PolarHBondContact OE1-OH 3.13Å; E23-Y25 WeakPolarHBondContact OE2-CE2 3.45Å; E23-Y25 PolarHBondContact OE2-OH 3.42Å; Y25-E31 VanDerWaalsContact O-CA 3.31Å; Y25-E31 WeakPolarHBondContact O-CA 3.39Å; Y25-E31 WeakPolarHBondContact O-CG 3.45Å; Y25-N32 VanDerWaalsContact C-OD1 3.26Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.46Å; Y25-N32 PolarHBondContact O-N 2.96Å; Y25-N32 PolarHBondContact O-OD1 3.1Å; Y25-V33 HydrophobicContact CD2-CG1 3.79Å; Y25-V33 HydrophobicContact CG-CG1 3.89Å; Y25-V33 PolarHBondContact N-O 3.44Å; Y25-Y42 HydrophobicContact CE2-CE1 4.04Å; Y25-W56 AromaticContact CD1-CH2 3.91Å; Y25-W56 HydrophobicContact CD1-CH2 3.91Å; Y25-W56 AromaticContact CD2-CH2 3.91Å; Y25-W56 HydrophobicContact CD2-CH2 3.91Å; Y25-W56 AromaticContact CD2-CZ3 3.76Å; Y25-W56 HydrophobicContact CD2-CZ3 3.76Å; Y25-W56 AromaticContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CZ2 4.44Å; Y25-W56 HydrophobicContact CE1-CZ3 4.4Å; Y25-W56 AromaticContact CE2-CH2 3.74Å; Y25-W56 HydrophobicContact CE2-CH2 3.74Å; Y25-W56 AromaticContact CE2-CZ3 3.56Å; Y25-W56 HydrophobicContact CE2-CZ3 3.56Å; Y25-W56 AromaticContact CG-CH2 4Å; Y25-W56 HydrophobicContact CG-CH2 4Å; Y25-W56 HydrophobicContact CG-CZ3 4.29Å; Y25-W56 AromaticContact CZ-CH2 3.64Å; Y25-W56 AromaticContact CZ-CZ3 3.9Å
26F98.2Very high97.3Very high19 Ų1952.5 Ų52.58%0.08324%0.237CC..EExtended strand (participates in β ladder)trans-132.3126.8-170.9-63.3-93.9000111.5E4 Y5 T7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.48Å; Y5-F26 HydrophobicContact CD1-CB 3.75Å; Y5-F26 HydrophobicContact CD1-CG 4.49Å; Y5-F26 HydrophobicContact CD2-CB 4.24Å; Y5-F26 AromaticContact CD2-CD2 3.75Å; Y5-F26 HydrophobicContact CD2-CD2 3.75Å; Y5-F26 HydrophobicContact CD2-CE2 4.46Å; Y5-F26 HydrophobicContact CD2-CG 4.25Å; Y5-F26 HydrophobicContact CE1-CB 3.38Å; Y5-F26 HydrophobicContact CE1-CD2 4.37Å; Y5-F26 AromaticContact CE1-CG 3.9Å; Y5-F26 HydrophobicContact CE1-CG 3.9Å; Y5-F26 HydrophobicContact CE2-CB 3.89Å; Y5-F26 HydrophobicContact CE2-CD1 4.31Å; Y5-F26 AromaticContact CE2-CD2 3.25Å; Y5-F26 HydrophobicContact CE2-CD2 3.25Å; Y5-F26 AromaticContact CE2-CE2 3.76Å; Y5-F26 HydrophobicContact CE2-CE2 3.76Å; Y5-F26 AromaticContact CE2-CG 3.58Å; Y5-F26 HydrophobicContact CE2-CG 3.58Å; Y5-F26 HydrophobicContact CE2-CZ 4.47Å; Y5-F26 HydrophobicContact CG-CB 4.17Å; Y5-F26 HydrophobicContact CG-CD2 4.47Å; Y5-F26 VanDerWaalsContact CZ-CB 3.44Å; Y5-F26 AromaticContact CZ-CD1 3.87Å; Y5-F26 AromaticContact CZ-CD2 3.62Å; Y5-F26 AromaticContact CZ-CG 3.37Å; Y5-F26 PolarHBondContact N-O 3Å; Y5-F26 VanDerWaalsContact N-O 3.12Å; Y5-F26 PolarHBondContact O-N 3.18Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.29Å; Y5-F26 WeakPolarHBondContact OH-CG 3.29Å; T7-F26 HydrophobicContact CG2-CE2 3.92Å; R24-F26 HydrophobicContact CB-CD2 4.36Å; R24-F26 HydrophobicContact CB-CE2 3.52Å; R24-F26 HydrophobicContact CB-CZ 3.87Å; F26-E30 CarbonylContact C-O 3.53Å; F26-E30 VanDerWaalsContact CA-O 3.29Å; F26-E30 WeakPolarHBondContact CA-O 3.44Å; F26-E31 HydrophobicContact CD1-CB 3.79Å; F26-E31 HydrophobicContact CD1-CG 4.33Å; F26-E31 HydrophobicContact CE1-CB 3.63Å; F26-E31 HydrophobicContact CE1-CG 4.02Å; F26-E31 HydrophobicContact CZ-CB 4.38Å; F26-E31 HydrophobicContact CZ-CG 4.29Å
27H96.3Very high97.5Very high57 Ų5750.9 Ų50.926%0.26423%0.228SC..EExtended strand (participates in β ladder)trans-109111.7172.3-168.187.7000109.4F2 E4 Q29 E30 L48F2-H27 AromaticContact CD2-CE1 3.97Å; F2-H27 AromaticContact CE2-CE1 2.98Å; F2-H27 WeakPolarHBondContact CE2-CE1 3.32Å; F2-H27 AromaticContact CE2-CG 3.98Å; F2-H27 AromaticContact CE2-ND1 3.25Å; F2-H27 WeakPolarHBondContact CE2-ND1 3.25Å; F2-H27 AromaticContact CE2-NE2 3.52Å; F2-H27 AromaticContact CZ-CE1 3.45Å; F2-H27 VanDerWaalsContact CZ-CE1 3.45Å; F2-H27 WeakPolarHBondContact CZ-CE1 3.4Å; F2-H27 AromaticContact CZ-ND1 3.51Å; E4-H27 IonicContact OE2-CG 3.87Å; E4-H27 IonicContact OE2-ND1 2.65Å; E4-H27 PolarHBondContact OE2-ND1 3.4Å; H27-Q29 VanDerWaalsContact C-N 3.3Å; H27-Q29 PolarHBondContact O-N 2.71Å; H27-E30 PolarHBondContact N-O 2.79Å; H27-E30 WeakPolarHBondContact O-CB 3.43Å; H27-E30 PolarHBondContact O-N 2.64Å; H27-L48 HydrophobicContact CB-CD2 3.89Å
28N95.3Very high97.8Very high74 Ų7448 Ų4840%0.39622%0.217SC..THydrogen-bonded Turntrans5144.7-177.3-59.4-50000114F2 L3 E30F2-N28 WeakPolarHBondContact CA-OD1 3.38Å; F2-N28 WeakPolarHBondContact CD2-OD1 3.29Å; L3-N28 PolarHBondContact N-OD1 3.35Å; L3-N28 PolarHBondContact O-N 3.16Å; N28-E30 PolarHBondContact O-N 3.04Å
29Q94.1Very high97.9Very high154 Ų15445 Ų4572%0.7222%0.215SC*.THydrogen-bonded Turntrans73.7-4.4-177.4-48.3169.33800115H27H27-Q29 VanDerWaalsContact C-N 3.3Å; H27-Q29 PolarHBondContact O-N 2.71Å
30E97.3Very high97.9Very high122 Ų12245.1 Ų45.157%0.5722%0.218SC*.EExtended strand (participates in β ladder)trans-90.7124.4171.7-173.3174.9-16800109.5F26 H27 N28 N32 T46F26-E30 CarbonylContact C-O 3.53Å; F26-E30 VanDerWaalsContact CA-O 3.29Å; F26-E30 WeakPolarHBondContact CA-O 3.44Å; H27-E30 PolarHBondContact N-O 2.79Å; H27-E30 WeakPolarHBondContact O-CB 3.43Å; H27-E30 PolarHBondContact O-N 2.64Å; N28-E30 PolarHBondContact O-N 3.04Å; E30-N32 PolarHBondContact O-N 3.22Å; E30-T46 HydrophobicContact CG-CG2 3.98Å; E30-T46 VanDerWaalsContact OE1-CG2 3.25Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.07Å
31E98.2Very high97.9Very high29 Ų2944.8 Ų44.814%0.13622%0.219CC..EExtended strand (participates in β ladder)trans-71.3123.9175.4-168.8-176.9164.900109.8R24 Y25 F26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.32Å; R24-E31 WeakPolarHBondContact CD-OE1 3.41Å; R24-E31 WeakPolarHBondContact CG-OE1 3.42Å; Y25-E31 VanDerWaalsContact O-CA 3.31Å; Y25-E31 WeakPolarHBondContact O-CA 3.39Å; Y25-E31 WeakPolarHBondContact O-CG 3.45Å; F26-E31 HydrophobicContact CD1-CB 3.79Å; F26-E31 HydrophobicContact CD1-CG 4.33Å; F26-E31 HydrophobicContact CE1-CB 3.63Å; F26-E31 HydrophobicContact CE1-CG 4.02Å; F26-E31 HydrophobicContact CZ-CB 4.38Å; F26-E31 HydrophobicContact CZ-CG 4.29Å; E31-R34 WeakPolarHBondContact OE1-CB 3.47Å; E31-R34 IonicContact OE1-CZ 3.57Å; E31-R34 IonicContact OE1-NE 2.92Å; E31-R34 PolarHBondContact OE1-NE 2.78Å; E31-R34 IonicContact OE1-NH2 3.57Å; E31-R34 PolarHBondContact OE1-NH2 2.89Å; E31-R34 IonicContact OE2-CZ 3.35Å; E31-R34 IonicContact OE2-NE 3.81Å; E31-R34 IonicContact OE2-NH2 3.83Å; E31-R34 PolarHBondContact OE2-NH2 2.97Å; E31-V45 HydrophobicContact CB-CG1 4.45Å; E31-V45 HydrophobicContact CG-CB 4.5Å; E31-V45 HydrophobicContact CG-CG2 4.08Å; E31-V45 WeakPolarHBondContact O-CB 3.18Å; E31-V45 WeakPolarHBondContact O-CG1 3.25Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å
32N97.8Very high97.9Very high6 Ų644.5 Ų44.53%0.03222%0.218CC..EExtended strand (participates in β ladder)trans-106.3-34.4-176.358.95.2000113.1Y25 E30 V45 T46 L48 G49Y25-N32 VanDerWaalsContact C-OD1 3.26Å; Y25-N32 WeakPolarHBondContact CB-OD1 3.46Å; Y25-N32 PolarHBondContact O-N 2.96Å; Y25-N32 PolarHBondContact O-OD1 3.1Å; E30-N32 PolarHBondContact O-N 3.22Å; N32-V45 PolarHBondContact O-N 2.83Å; N32-T46 WeakPolarHBondContact CA-OG1 3.38Å; N32-T46 PolarHBondContact O-N 3.12Å; N32-L48 HydrophobicContact CB-CB 4.43Å; N32-L48 HydrophobicContact CB-CD2 4.45Å; N32-G49 WeakPolarHBondContact O-CA 3.33Å
33V98.6Very high97.9Very high1 Ų151 Ų511%0.00624%0.242CC..EExtended strand (participates in β ladder)trans-148147.4178.359.90000111.2Y25 Y42 R43 D52 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.79Å; Y25-V33 HydrophobicContact CG-CG1 3.89Å; Y25-V33 PolarHBondContact N-O 3.44Å; V33-Y42 HydrophobicContact CG2-CD1 4.14Å; V33-R43 WeakPolarHBondContact CA-O 3.28Å; V33-D52 HydrophobicContact CG1-CB 4.41Å; V33-A53 HydrophobicContact CG2-CB 3.99Å; V33-W56 HydrophobicContact CB-CZ3 4.36Å; V33-W56 HydrophobicContact CG1-CE3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 3.85Å; V33-W56 HydrophobicContact CG1-CZ3 3.46Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.46Å; V33-W56 HydrophobicContact CG2-CE3 4.2Å; V33-W56 HydrophobicContact CG2-CZ3 3.9Å
34R98.7Very high97.9Very high79 Ų7952.6 Ų52.630%0.29826%0.256SS..EExtended strand (participates in β ladder)trans-139.3151.5176.164.4173.764.3170.21.6113.3E23 R24 E31 Y42 R43 V45E23-R34 CarbonylContact O-C 3.46Å; E23-R34 WeakPolarHBondContact O-CA 3.46Å; E23-R34 WeakPolarHBondContact O-CB 3.33Å; R24-R34 HydrophobicContact CG-CB 4.26Å; E31-R34 WeakPolarHBondContact OE1-CB 3.47Å; E31-R34 IonicContact OE1-CZ 3.57Å; E31-R34 IonicContact OE1-NE 2.92Å; E31-R34 PolarHBondContact OE1-NE 2.78Å; E31-R34 IonicContact OE1-NH2 3.57Å; E31-R34 PolarHBondContact OE1-NH2 2.89Å; E31-R34 IonicContact OE2-CZ 3.35Å; E31-R34 IonicContact OE2-NE 3.81Å; E31-R34 IonicContact OE2-NH2 3.83Å; E31-R34 PolarHBondContact OE2-NH2 2.97Å; R34-Y42 CarbonylContact O-C 3.47Å; R34-Y42 VanDerWaalsContact O-CA 3.22Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; R34-R43 PolarHBondContact N-O 3.12Å; R34-R43 PolarHBondContact O-N 2.85Å; R34-V45 HydrophobicContact CG-CG2 3.99Å
35F98.8Very high97.9Very high0 Ų053.3 Ų53.30%027%0.267CS..EExtended strand (participates in β ladder)trans-109.1128.6158.7179-86.1000109F21 L22 E23 G40 Y42 L63 R66 R67F21-F35 AromaticContact CD1-CD1 3.95Å; F21-F35 HydrophobicContact CD1-CD1 3.95Å; F21-F35 HydrophobicContact CD1-CE1 4.09Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; L22-F35 WeakPolarHBondContact CA-O 3.33Å; L22-F35 WeakPolarHBondContact CD1-O 3.41Å; E23-F35 HydrophobicContact CB-CB 4.19Å; E23-F35 PolarHBondContact N-O 3.4Å; E23-F35 PolarHBondContact O-N 3Å; F35-G40 VanDerWaalsContact CE2-C 3.46Å; F35-Y42 HydrophobicContact CB-CD1 3.63Å; F35-Y42 HydrophobicContact CB-CE1 3.49Å; F35-Y42 VanDerWaalsContact CB-CE1 3.49Å; F35-Y42 HydrophobicContact CB-CE2 4.38Å; F35-Y42 HydrophobicContact CB-CG 4.17Å; F35-Y42 HydrophobicContact CD2-CD2 4.03Å; F35-Y42 HydrophobicContact CD2-CE2 4.02Å; F35-Y42 HydrophobicContact CD2-CG 4.33Å; F35-Y42 HydrophobicContact CG-CE1 4.45Å; F35-L63 HydrophobicContact CD2-CD2 4.34Å; F35-L63 HydrophobicContact CE2-CD2 4.01Å; F35-R66 HydrophobicContact CD1-CB 4.05Å; F35-R66 HydrophobicContact CD2-CB 3.92Å; F35-R66 HydrophobicContact CE1-CB 3.82Å; F35-R66 WeakPolarHBondContact CE1-O 3.25Å; F35-R66 HydrophobicContact CE2-CB 3.67Å; F35-R66 HydrophobicContact CG-CB 4.11Å; F35-R66 HydrophobicContact CZ-CB 3.63Å; F35-R67 HydrophobicContact CE2-CG 4.43Å; F35-R67 HydrophobicContact CZ-CG 3.88Å
36D98.6Very high97.9Very high19 Ų1952.8 Ų52.810%0.10227%0.268CS..EExtended strand (participates in β ladder)trans-118.4122.3175.6-175.3-7.7000108.9R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.3Å; R20-D36 IonicContact CZ-OD2 3.68Å; R20-D36 VanDerWaalsContact CZ-OD2 3.25Å; R20-D36 IonicContact NE-OD1 3Å; R20-D36 PolarHBondContact NE-OD1 2.88Å; R20-D36 IonicContact NE-OD2 3.93Å; R20-D36 PolarHBondContact NE-OD2 2.97Å; R20-D36 VanDerWaalsContact NH2-CG 3.33Å; R20-D36 IonicContact NH2-OD1 2.89Å; R20-D36 IonicContact NH2-OD2 2.7Å; R20-D36 PolarHBondContact NH2-OD2 2.92Å; L22-D36 HydrophobicContact CD1-CB 3.95Å; D36-D38 PolarHBondContact O-N 2.58Å; D36-D38 PolarHBondContact OD1-N 2.85Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å; D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 3.94Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 2.98Å; D36-V39 PolarHBondContact O-N 3.26Å; D36-G40 PolarHBondContact O-N 3.38Å
37S98.4Very high97.8Very high25 Ų2558.2 Ų58.218%0.17529%0.293CS..THydrogen-bonded Turntrans-61.3-27.3-179.664.20000113.5R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.47Å; F21-S37 PolarHBondContact N-OG 3.04Å; F21-S37 PolarHBondContact O-N 2.91Å; F21-S37 PolarHBondContact O-OG 3.25Å; S37-V39 PolarHBondContact O-N 3.35Å; S37-V70 VanDerWaalsContact CB-CG2 3.48Å
38D97.9Very high97.8Very high86 Ų8660 Ų6046%0.4630%0.304SS..THydrogen-bonded Turntrans-70.8-21176.5-73.86.6000111.3R18 D36R18-D38 IonicContact NH2-OD2 3.17Å; R18-D38 PolarHBondContact NH2-OD2 2.91Å; D36-D38 PolarHBondContact O-N 2.58Å; D36-D38 PolarHBondContact OD1-N 2.85Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å
39V98.3Very high98Very high83 Ų8356.5 Ų56.550%0.50329%0.286SS..THydrogen-bonded Turntrans-99-38.8176.5-1750000111.4D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 3.94Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 2.98Å; D36-V39 PolarHBondContact O-N 3.26Å; S37-V39 PolarHBondContact O-N 3.35Å; V39-E41 HydrophobicContact CG1-CG 4.06Å
40G98.1Very high98.2Very high10 Ų1054.8 Ų54.810%0.10327%0.272CS..THydrogen-bonded Turntrans8414.3175.800000115.6F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.46Å; D36-G40 PolarHBondContact O-N 3.38Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 2.91Å; G40-R67 PolarHBondContact O-NH2 3.45Å
41E98.6Very high98.2Very high58 Ų5852.9 Ų52.927%0.27127%0.27SS..EExtended strand (participates in β ladder)trans-154.1166.7176.865.7-176.9-164.700112V39 R43 N57 L63V39-E41 HydrophobicContact CG1-CG 4.06Å; E41-R43 IonicContact OE1-CZ 2.61Å; E41-R43 IonicContact OE1-NE 2.81Å; E41-R43 PolarHBondContact OE1-NE 3.36Å; E41-R43 IonicContact OE1-NH2 3.81Å; E41-R43 PolarHBondContact OE1-NH2 2.65Å; E41-N57 WeakPolarHBondContact CB-OD1 3.29Å; E41-L63 HydrophobicContact CB-CD2 4.25Å
42Y98.7Very high98.2Very high2 Ų254.4 Ų54.41%0.00828%0.28CS..EExtended strand (participates in β ladder)trans-76.1137.1174.5-71.4-86.4000111.3E23 Y25 V33 R34 F35 W56 N57 L62 L63 R66E23-Y42 WeakPolarHBondContact OE2-CE1 3.23Å; E23-Y42 PolarHBondContact OE2-OH 3.37Å; Y25-Y42 HydrophobicContact CE2-CE1 4.04Å; V33-Y42 HydrophobicContact CG2-CD1 4.14Å; R34-Y42 CarbonylContact O-C 3.47Å; R34-Y42 VanDerWaalsContact O-CA 3.22Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; F35-Y42 HydrophobicContact CB-CD1 3.63Å; F35-Y42 HydrophobicContact CB-CE1 3.49Å; F35-Y42 VanDerWaalsContact CB-CE1 3.49Å; F35-Y42 HydrophobicContact CB-CE2 4.38Å; F35-Y42 HydrophobicContact CB-CG 4.17Å; F35-Y42 HydrophobicContact CD2-CD2 4.03Å; F35-Y42 HydrophobicContact CD2-CE2 4.02Å; F35-Y42 HydrophobicContact CD2-CG 4.33Å; F35-Y42 HydrophobicContact CG-CE1 4.45Å; Y42-W56 HydrophobicContact CD1-CD2 4.48Å; Y42-W56 AromaticContact CD1-CE3 3.38Å; Y42-W56 HydrophobicContact CD1-CE3 3.38Å; Y42-W56 AromaticContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD2-CB 3.59Å; Y42-W56 HydrophobicContact CD2-CE3 4.24Å; Y42-W56 HydrophobicContact CE1-CD2 4.38Å; Y42-W56 AromaticContact CE1-CE3 3.44Å; Y42-W56 HydrophobicContact CE1-CE3 3.44Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.44Å; Y42-W56 AromaticContact CE1-CZ3 3.76Å; Y42-W56 HydrophobicContact CE1-CZ3 3.76Å; Y42-W56 HydrophobicContact CE2-CB 3.81Å; Y42-W56 HydrophobicContact CE2-CE3 4.29Å; Y42-W56 HydrophobicContact CE2-CG 4.48Å; Y42-W56 HydrophobicContact CG-CB 4.1Å; Y42-W56 AromaticContact CG-CE3 3.79Å; Y42-W56 HydrophobicContact CG-CE3 3.79Å; Y42-W56 AromaticContact CZ-CE3 3.91Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.31Å; Y42-N57 PolarHBondContact N-OD1 3.08Å; Y42-N57 PolarHBondContact O-ND2 2.92Å; Y42-L62 HydrophobicContact CE2-CD2 4.28Å; Y42-L62 HydrophobicContact CE2-CG 4.38Å; Y42-L63 HydrophobicContact CD2-CD2 3.99Å; Y42-L63 HydrophobicContact CE2-CD2 4.34Å; Y42-R66 HydrophobicContact CE2-CG 4.23Å; Y42-R66 WeakPolarHBondContact OH-CD 3.34Å; Y42-R66 VanDerWaalsContact OH-CG 3.32Å; Y42-R66 WeakPolarHBondContact OH-CG 3.41Å; Y42-R66 PolarHBondContact OH-NE 2.97Å
43R98.7Very high98.3Very high144 Ų14454.5 Ų54.554%0.54328%0.281SS..EExtended strand (participates in β ladder)trans-128.5128.4174.7-69.2-66.3-175.6155.7-0.2109.7V33 R34 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.28Å; R34-R43 PolarHBondContact N-O 3.12Å; R34-R43 PolarHBondContact O-N 2.85Å; E41-R43 IonicContact OE1-CZ 2.61Å; E41-R43 IonicContact OE1-NE 2.81Å; E41-R43 PolarHBondContact OE1-NE 3.36Å; E41-R43 IonicContact OE1-NH2 3.81Å; E41-R43 PolarHBondContact OE1-NH2 2.65Å; R43-V45 PolarHBondContact O-N 2.96Å
44A98.4Very high98.3Very high43 Ų4360.5 Ų60.536%0.35531%0.309SS..EExtended strand (participates in β ladder)trans-66129.7168.900000109.3R50 A53A44-R50 HydrophobicContact CB-CB 4.26Å; A44-A53 HydrophobicContact CB-CB 4.18Å
45V98.2Very high98.3Very high68 Ų6863.3 Ų63.341%0.41232%0.321SS..SBendtrans-90.2-33173.3179.40000109.7E31 N32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.45Å; E31-V45 HydrophobicContact CG-CB 4.5Å; E31-V45 HydrophobicContact CG-CG2 4.08Å; E31-V45 WeakPolarHBondContact O-CB 3.18Å; E31-V45 WeakPolarHBondContact O-CG1 3.25Å; N32-V45 PolarHBondContact O-N 2.83Å; R34-V45 HydrophobicContact CG-CG2 3.99Å; R43-V45 PolarHBondContact O-N 2.96Å
46T97.8Very high98.3Very high30 Ų3065.3 Ų65.318%0.18433%0.328CS..SBendtrans-128166.1174.768.30000110.4E30 E31 N32 L48 G49E30-T46 HydrophobicContact CG-CG2 3.98Å; E30-T46 VanDerWaalsContact OE1-CG2 3.25Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.07Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å; N32-T46 WeakPolarHBondContact CA-OG1 3.38Å; N32-T46 PolarHBondContact O-N 3.12Å; T46-L48 PolarHBondContact O-N 3.14Å; T46-G49 PolarHBondContact O-N 3.32Å; T46-G49 VanDerWaalsContact O-N 3.11Å
47E97.5Very high98.3Very high133 Ų13366.5 Ų66.562%0.62133%0.334SS*.G310 helixtrans-57.3-31.7177.4-68.2-60.2122.800113G49 R50E47-G49 VanDerWaalsContact C-N 3.27Å; E47-G49 PolarHBondContact O-N 3Å; E47-R50 WeakPolarHBondContact O-CB 3.46Å; E47-R50 PolarHBondContact O-N 2.99Å; E47-R50 IonicContact OE1-CZ 3.72Å; E47-R50 IonicContact OE1-NH2 2.75Å; E47-R50 PolarHBondContact OE1-NH2 3.1Å; E47-R50 IonicContact OE2-CZ 3.09Å; E47-R50 IonicContact OE2-NE 3.46Å; E47-R50 PolarHBondContact OE2-NE 3.37Å; E47-R50 IonicContact OE2-NH1 3.25Å; E47-R50 IonicContact OE2-NH2 2.74Å; E47-R50 PolarHBondContact OE2-NH2 3.27Å
48L96.6Very high98.3Very high95 Ų9569.1 Ų69.150%0.49735%0.353SS..G310 helixtrans-61-35.8178.7-176.465.5000112.3H27 N32 T46 R50 P51H27-L48 HydrophobicContact CB-CD2 3.89Å; N32-L48 HydrophobicContact CB-CB 4.43Å; N32-L48 HydrophobicContact CB-CD2 4.45Å; T46-L48 PolarHBondContact O-N 3.14Å; L48-R50 VanDerWaalsContact C-N 3.35Å; L48-P51 WeakPolarHBondContact O-CD 3.45Å
49G98.1Very high98.3Very high0 Ų068.2 Ų68.20%035%0.346CS..G310 helixtrans-85.6-1.6-177.800000114.8N32 T46 E47 D52 A53N32-G49 WeakPolarHBondContact O-CA 3.33Å; T46-G49 PolarHBondContact O-N 3.32Å; T46-G49 VanDerWaalsContact O-N 3.11Å; E47-G49 VanDerWaalsContact C-N 3.27Å; E47-G49 PolarHBondContact O-N 3Å; G49-D52 PolarHBondContact O-N 2.94Å; G49-A53 WeakPolarHBondContact O-CB 3.39Å; G49-A53 PolarHBondContact O-N 3.41Å
50R98.6Very high98.3Very high118 Ų11871.8 Ų71.845%0.44536%0.355SS..Hα-helixtrans-60.4-47.6-179-172.8-174.8-61.6-168.4-2.2113.1A44 E47 L48 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.26Å; E47-R50 WeakPolarHBondContact O-CB 3.46Å; E47-R50 PolarHBondContact O-N 2.99Å; E47-R50 IonicContact OE1-CZ 3.72Å; E47-R50 IonicContact OE1-NH2 2.75Å; E47-R50 PolarHBondContact OE1-NH2 3.1Å; E47-R50 IonicContact OE2-CZ 3.09Å; E47-R50 IonicContact OE2-NE 3.46Å; E47-R50 PolarHBondContact OE2-NE 3.37Å; E47-R50 IonicContact OE2-NH1 3.25Å; E47-R50 IonicContact OE2-NH2 2.74Å; E47-R50 PolarHBondContact OE2-NH2 3.27Å; L48-R50 VanDerWaalsContact C-N 3.35Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 2.81Å; R50-A53 PolarHBondContact O-N 2.99Å; R50-E54 WeakPolarHBondContact CG-OE1 3.42Å; R50-E54 WeakPolarHBondContact O-CG 3.36Å; R50-E54 PolarHBondContact O-N 3.29Å
51P98.5Very high98.3Very high81 Ų8177 Ų7753%0.52638%0.38SS..Hα-helixtrans-61-40.3178.7-22.134.9000112.3L48 Y55L48-P51 WeakPolarHBondContact O-CD 3.45Å; P51-Y55 VanDerWaalsContact O-CB 3.28Å; P51-Y55 WeakPolarHBondContact O-CB 3.49Å; P51-Y55 PolarHBondContact O-N 2.7Å
52D98.3Very high98.3Very high62 Ų6275.8 Ų75.833%0.33238%0.375SS..Hα-helixtrans-67.3-44.9179.1-66.3-35.9000111.4V33 G49 R50 E54 Y55 W56V33-D52 HydrophobicContact CG1-CB 4.41Å; G49-D52 PolarHBondContact O-N 2.94Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 2.81Å; D52-E54 PolarHBondContact O-N 2.92Å; D52-Y55 PolarHBondContact O-N 3.1Å; D52-W56 HydrophobicContact CB-CD2 4.29Å; D52-W56 HydrophobicContact CB-CE3 4.26Å; D52-W56 HydrophobicContact CB-CH2 4.07Å; D52-W56 HydrophobicContact CB-CZ2 4.06Å; D52-W56 HydrophobicContact CB-CZ3 4.18Å; D52-W56 VanDerWaalsContact O-CB 3.31Å; D52-W56 WeakPolarHBondContact O-CB 3.42Å; D52-W56 PolarHBondContact O-N 2.92Å
53A98.6Very high98.2Very high7 Ų776.3 Ų76.36%0.05838%0.378CS..Hα-helixtrans-60.1-45.7176.800000111.9V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 3.99Å; A44-A53 HydrophobicContact CB-CB 4.18Å; G49-A53 WeakPolarHBondContact O-CB 3.39Å; G49-A53 PolarHBondContact O-N 3.41Å; R50-A53 PolarHBondContact O-N 2.99Å; A53-N57 WeakPolarHBondContact O-CB 3.47Å; A53-N57 PolarHBondContact O-N 2.93Å; A53-N57 PolarHBondContact O-ND2 2.91Å
54E98.6Very high98.2Very high128 Ų12875.3 Ų75.360%0.59838%0.38SS*.Hα-helixtrans-62.5-47.8177.1-72.9174.6-171.100111.6R50 D52 N57 S58R50-E54 WeakPolarHBondContact CG-OE1 3.42Å; R50-E54 WeakPolarHBondContact O-CG 3.36Å; R50-E54 PolarHBondContact O-N 3.29Å; D52-E54 PolarHBondContact O-N 2.92Å; E54-N57 PolarHBondContact O-N 2.67Å; E54-S58 PolarHBondContact O-N 3.08Å; E54-S58 VanDerWaalsContact O-N 3.08Å
55Y98.6Very high98.2Very high137 Ų13779.1 Ų79.154%0.53739%0.39SS..Hα-helixtrans-64.4-46.9-179.6178.1-118.7000112.5P51 D52 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.28Å; P51-Y55 WeakPolarHBondContact O-CB 3.49Å; P51-Y55 PolarHBondContact O-N 2.7Å; D52-Y55 PolarHBondContact O-N 3.1Å; Y55-S58 WeakPolarHBondContact O-CB 3.37Å; Y55-S58 PolarHBondContact O-N 2.81Å; Y55-S58 PolarHBondContact O-OG 2.59Å; Y55-Q59 VanDerWaalsContact CZ-NE2 3.27Å; Y55-Q59 PolarHBondContact O-N 3.26Å; Y55-Q59 PolarHBondContact O-NE2 3.35Å
56W98.6Very high98.2Very high42 Ų4278.5 Ų78.516%0.15938%0.381CS..Hα-helixtrans-68.3-36179.2-63.2-20.4000112.2Y25 V33 Y42 D52 S58 Q59 L62Y25-W56 AromaticContact CD1-CH2 3.91Å; Y25-W56 HydrophobicContact CD1-CH2 3.91Å; Y25-W56 AromaticContact CD2-CH2 3.91Å; Y25-W56 HydrophobicContact CD2-CH2 3.91Å; Y25-W56 AromaticContact CD2-CZ3 3.76Å; Y25-W56 HydrophobicContact CD2-CZ3 3.76Å; Y25-W56 AromaticContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CZ2 4.44Å; Y25-W56 HydrophobicContact CE1-CZ3 4.4Å; Y25-W56 AromaticContact CE2-CH2 3.74Å; Y25-W56 HydrophobicContact CE2-CH2 3.74Å; Y25-W56 AromaticContact CE2-CZ3 3.56Å; Y25-W56 HydrophobicContact CE2-CZ3 3.56Å; Y25-W56 AromaticContact CG-CH2 4Å; Y25-W56 HydrophobicContact CG-CH2 4Å; Y25-W56 HydrophobicContact CG-CZ3 4.29Å; Y25-W56 AromaticContact CZ-CH2 3.64Å; Y25-W56 AromaticContact CZ-CZ3 3.9Å; V33-W56 HydrophobicContact CB-CZ3 4.36Å; V33-W56 HydrophobicContact CG1-CE3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 3.85Å; V33-W56 HydrophobicContact CG1-CZ3 3.46Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.46Å; V33-W56 HydrophobicContact CG2-CE3 4.2Å; V33-W56 HydrophobicContact CG2-CZ3 3.9Å; Y42-W56 HydrophobicContact CD1-CD2 4.48Å; Y42-W56 AromaticContact CD1-CE3 3.38Å; Y42-W56 HydrophobicContact CD1-CE3 3.38Å; Y42-W56 AromaticContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD2-CB 3.59Å; Y42-W56 HydrophobicContact CD2-CE3 4.24Å; Y42-W56 HydrophobicContact CE1-CD2 4.38Å; Y42-W56 AromaticContact CE1-CE3 3.44Å; Y42-W56 HydrophobicContact CE1-CE3 3.44Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.44Å; Y42-W56 AromaticContact CE1-CZ3 3.76Å; Y42-W56 HydrophobicContact CE1-CZ3 3.76Å; Y42-W56 HydrophobicContact CE2-CB 3.81Å; Y42-W56 HydrophobicContact CE2-CE3 4.29Å; Y42-W56 HydrophobicContact CE2-CG 4.48Å; Y42-W56 HydrophobicContact CG-CB 4.1Å; Y42-W56 AromaticContact CG-CE3 3.79Å; Y42-W56 HydrophobicContact CG-CE3 3.79Å; Y42-W56 AromaticContact CZ-CE3 3.91Å; D52-W56 HydrophobicContact CB-CD2 4.29Å; D52-W56 HydrophobicContact CB-CE3 4.26Å; D52-W56 HydrophobicContact CB-CH2 4.07Å; D52-W56 HydrophobicContact CB-CZ2 4.06Å; D52-W56 HydrophobicContact CB-CZ3 4.18Å; D52-W56 VanDerWaalsContact O-CB 3.31Å; D52-W56 WeakPolarHBondContact O-CB 3.42Å; D52-W56 PolarHBondContact O-N 2.92Å; W56-S58 PolarHBondContact O-N 2.61Å; W56-Q59 PolarHBondContact O-N 2.96Å; W56-Q59 VanDerWaalsContact O-N 3.11Å; W56-L62 HydrophobicContact CB-CD2 3.79Å; W56-L62 HydrophobicContact CG-CD2 3.9Å
57N98.7Very high98.2Very high44 Ų4483.1 Ų83.124%0.23540%0.395CS..Hα-helixtrans-67.8-25.7174.6-73-26000113E41 Y42 A53 E54 Q59 L63E41-N57 WeakPolarHBondContact CB-OD1 3.29Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.31Å; Y42-N57 PolarHBondContact N-OD1 3.08Å; Y42-N57 PolarHBondContact O-ND2 2.92Å; A53-N57 WeakPolarHBondContact O-CB 3.47Å; A53-N57 PolarHBondContact O-N 2.93Å; A53-N57 PolarHBondContact O-ND2 2.91Å; E54-N57 PolarHBondContact O-N 2.67Å; N57-Q59 VanDerWaalsContact C-N 3.25Å; N57-Q59 PolarHBondContact O-N 2.81Å; N57-L63 HydrophobicContact CB-CD1 4.39Å; N57-L63 VanDerWaalsContact O-CD1 3.26Å; N57-L63 WeakPolarHBondContact O-CD1 3.32Å; N57-L63 WeakPolarHBondContact OD1-CD2 3.25Å
58S98.4Very high98.3Very high81 Ų8178.6 Ų78.657%0.56638%0.38SS*.Hα-helixtrans-71.5-20.3173.281.10000113.4E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.08Å; E54-S58 VanDerWaalsContact O-N 3.08Å; Y55-S58 WeakPolarHBondContact O-CB 3.37Å; Y55-S58 PolarHBondContact O-N 2.81Å; Y55-S58 PolarHBondContact O-OG 2.59Å; W56-S58 PolarHBondContact O-N 2.61Å; S58-K60 PolarHBondContact O-N 2.89Å
59Q98.6Very high98.4Very high67 Ų6774.4 Ų74.431%0.31336%0.359SS..  trans-90.694.3-179.2-69.1177.379.600110.5Y55 W56 N57 D61 L62 L63Y55-Q59 VanDerWaalsContact CZ-NE2 3.27Å; Y55-Q59 PolarHBondContact O-N 3.26Å; Y55-Q59 PolarHBondContact O-NE2 3.35Å; W56-Q59 PolarHBondContact O-N 2.96Å; W56-Q59 VanDerWaalsContact O-N 3.11Å; N57-Q59 VanDerWaalsContact C-N 3.25Å; N57-Q59 PolarHBondContact O-N 2.81Å; Q59-D61 PolarHBondContact O-N 3.33Å; Q59-L62 HydrophobicContact CB-CB 3.86Å; Q59-L62 HydrophobicContact CB-CD2 4.46Å; Q59-L62 WeakPolarHBondContact O-CB 3.22Å; Q59-L62 PolarHBondContact O-N 3.05Å; Q59-L63 PolarHBondContact O-N 3.27Å
60K97.7Very high98.4Very high158 Ų15875.2 Ų75.269%0.68736%0.364SS*.Hα-helixtrans-57.5-45.4-175.9-65.6-173.3179.5-179.20113S58 L62 L63 E64S58-K60 PolarHBondContact O-N 2.89Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 3Å; K60-L63 PolarHBondContact O-N 2.94Å; K60-E64 WeakPolarHBondContact O-CG 3.29Å; K60-E64 PolarHBondContact O-N 3.29Å
61D98.3Very high98.4Very high118 Ų11874 Ų7463%0.63137%0.367SS*.Hα-helixtrans-61.5-38.5-179.1-57.6-9000111.5Q59 Q65Q59-D61 PolarHBondContact O-N 3.33Å; D61-Q65 WeakPolarHBondContact O-CB 3.42Å; D61-Q65 WeakPolarHBondContact O-CG 3.43Å; D61-Q65 PolarHBondContact O-N 3.41Å
62L98Very high98.3Very high33 Ų3374.6 Ų74.617%0.17337%0.369CS..Hα-helixtrans-65.9-46.7176177.764000111.1Y42 W56 Q59 K60 E64 Q65 R66Y42-L62 HydrophobicContact CE2-CD2 4.28Å; Y42-L62 HydrophobicContact CE2-CG 4.38Å; W56-L62 HydrophobicContact CB-CD2 3.79Å; W56-L62 HydrophobicContact CG-CD2 3.9Å; Q59-L62 HydrophobicContact CB-CB 3.86Å; Q59-L62 HydrophobicContact CB-CD2 4.46Å; Q59-L62 WeakPolarHBondContact O-CB 3.22Å; Q59-L62 PolarHBondContact O-N 3.05Å; K60-L62 VanDerWaalsContact C-N 3.28Å; K60-L62 PolarHBondContact O-N 3Å; L62-E64 PolarHBondContact O-N 2.9Å; L62-Q65 PolarHBondContact O-N 3.35Å; L62-R66 HydrophobicContact CD1-CG 4.28Å; L62-R66 VanDerWaalsContact O-CG 3.29Å; L62-R66 WeakPolarHBondContact O-CG 3.45Å; L62-R66 PolarHBondContact O-N 3.47Å
63L98Very high98.3Very high14 Ų1476.7 Ų76.77%0.07337%0.373CS..Hα-helixtrans-60.8-43.6177.5-83.9-178.2000112.3F35 E41 Y42 N57 Q59 K60 R66 R67F35-L63 HydrophobicContact CD2-CD2 4.34Å; F35-L63 HydrophobicContact CE2-CD2 4.01Å; E41-L63 HydrophobicContact CB-CD2 4.25Å; Y42-L63 HydrophobicContact CD2-CD2 3.99Å; Y42-L63 HydrophobicContact CE2-CD2 4.34Å; N57-L63 HydrophobicContact CB-CD1 4.39Å; N57-L63 VanDerWaalsContact O-CD1 3.26Å; N57-L63 WeakPolarHBondContact O-CD1 3.32Å; N57-L63 WeakPolarHBondContact OD1-CD2 3.25Å; Q59-L63 PolarHBondContact O-N 3.27Å; K60-L63 PolarHBondContact O-N 2.94Å; L63-R66 PolarHBondContact O-N 3.31Å; L63-R67 WeakPolarHBondContact O-CB 3.44Å; L63-R67 VanDerWaalsContact O-CG 3.23Å; L63-R67 WeakPolarHBondContact O-CG 3.39Å; L63-R67 PolarHBondContact O-N 2.81Å
64E98.3Very high98.3Very high123 Ų12376.4 Ų76.458%0.57537%0.37SS*.Hα-helixtrans-63.4-43.4177.1-72.3-177.1161.900111.5K60 L62 R66 R67 A68K60-E64 WeakPolarHBondContact O-CG 3.29Å; K60-E64 PolarHBondContact O-N 3.29Å; L62-E64 PolarHBondContact O-N 2.9Å; E64-R66 VanDerWaalsContact C-N 3.32Å; E64-R66 PolarHBondContact O-N 2.94Å; E64-R67 PolarHBondContact O-N 2.94Å; E64-A68 WeakPolarHBondContact O-CB 3.35Å; E64-A68 PolarHBondContact O-N 3.47Å
65Q98.3Very high98.2Very high122 Ų12273.8 Ų73.857%0.5736%0.355SS*.Hα-helixtrans-59.6-42174.1-75174.832.700112.3D61 L62 A68 A69D61-Q65 WeakPolarHBondContact O-CB 3.42Å; D61-Q65 WeakPolarHBondContact O-CG 3.43Å; D61-Q65 PolarHBondContact O-N 3.41Å; L62-Q65 PolarHBondContact O-N 3.35Å; Q65-A68 PolarHBondContact O-N 3.33Å; Q65-A69 PolarHBondContact O-N 2.83Å; Q65-A69 VanDerWaalsContact O-N 3.14Å
66R98.3Very high98.1Very high56 Ų5672.6 Ų72.621%0.21135%0.354CS..Hα-helixtrans-70.7-36.4179.6-69.4-70.1-178.2-85.710.5112.9E23 F35 Y42 L62 L63 E64 A68 A69E23-R66 VanDerWaalsContact CD-NE 3.26Å; E23-R66 IonicContact OE1-CZ 2.94Å; E23-R66 VanDerWaalsContact OE1-CZ 3.3Å; E23-R66 IonicContact OE1-NE 2.67Å; E23-R66 PolarHBondContact OE1-NE 3.01Å; E23-R66 IonicContact OE1-NH2 3.67Å; E23-R66 PolarHBondContact OE1-NH2 3.29Å; E23-R66 IonicContact OE2-CZ 2.97Å; E23-R66 IonicContact OE2-NE 2.97Å; E23-R66 PolarHBondContact OE2-NE 3.08Å; E23-R66 IonicContact OE2-NH2 2.82Å; F35-R66 HydrophobicContact CD1-CB 4.05Å; F35-R66 HydrophobicContact CD2-CB 3.92Å; F35-R66 HydrophobicContact CE1-CB 3.82Å; F35-R66 WeakPolarHBondContact CE1-O 3.25Å; F35-R66 HydrophobicContact CE2-CB 3.67Å; F35-R66 HydrophobicContact CG-CB 4.11Å; F35-R66 HydrophobicContact CZ-CB 3.63Å; Y42-R66 HydrophobicContact CE2-CG 4.23Å; Y42-R66 WeakPolarHBondContact OH-CD 3.34Å; Y42-R66 VanDerWaalsContact OH-CG 3.32Å; Y42-R66 WeakPolarHBondContact OH-CG 3.41Å; Y42-R66 PolarHBondContact OH-NE 2.97Å; L62-R66 HydrophobicContact CD1-CG 4.28Å; L62-R66 VanDerWaalsContact O-CG 3.29Å; L62-R66 WeakPolarHBondContact O-CG 3.45Å; L62-R66 PolarHBondContact O-N 3.47Å; L63-R66 PolarHBondContact O-N 3.31Å; E64-R66 VanDerWaalsContact C-N 3.32Å; E64-R66 PolarHBondContact O-N 2.94Å; R66-A68 VanDerWaalsContact C-N 3.32Å; R66-A69 VanDerWaalsContact O-CB 3.28Å; R66-A69 WeakPolarHBondContact O-CB 3.48Å; R66-A69 PolarHBondContact O-N 2.78Å
67R98.4Very high97.9Very high126 Ų12673.9 Ų73.948%0.47536%0.364SS..Hα-helixtrans-62.8-40.3170.7-71.2167.3-176.6170.40.5111.5F35 G40 L63 E64 A69F35-R67 HydrophobicContact CE2-CG 4.43Å; F35-R67 HydrophobicContact CZ-CG 3.88Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 2.91Å; G40-R67 PolarHBondContact O-NH2 3.45Å; L63-R67 WeakPolarHBondContact O-CB 3.44Å; L63-R67 VanDerWaalsContact O-CG 3.23Å; L63-R67 WeakPolarHBondContact O-CG 3.39Å; L63-R67 PolarHBondContact O-N 2.81Å; E64-R67 PolarHBondContact O-N 2.94Å; R67-A69 VanDerWaalsContact C-N 3.26Å; R67-A69 PolarHBondContact O-N 2.77Å
68A98.6Very high97.7Very high38 Ų3876.1 Ų76.131%0.31437%0.37SS..Hα-helixtrans-71.5-16.6178.200000113.8E64 Q65 R66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.35Å; E64-A68 PolarHBondContact O-N 3.47Å; Q65-A68 PolarHBondContact O-N 3.33Å; R66-A68 VanDerWaalsContact C-N 3.32Å; A68-V70 PolarHBondContact O-N 2.94Å; A68-V70 VanDerWaalsContact O-N 3.1Å; A68-D71 PolarHBondContact O-N 3.21Å; A68-T72 HydrophobicContact CB-CG2 4.21Å; A68-T72 PolarHBondContact O-N 3.37Å; A68-T72 PolarHBondContact O-OG1 3.11Å; A68-T72 VanDerWaalsContact O-OG1 3.12Å
69A98.4Very high97.4Very high7 Ų774 Ų746%0.05836%0.36CS..Hα-helixtrans-60.7-22.3-176.500000114F21 Q65 R66 R67 D71 T72 Y73 C74F21-A69 HydrophobicContact CD1-CB 3.67Å; F21-A69 HydrophobicContact CD2-CB 4.15Å; F21-A69 HydrophobicContact CE1-CB 3.7Å; F21-A69 HydrophobicContact CE2-CB 4.16Å; F21-A69 HydrophobicContact CG-CB 3.9Å; F21-A69 HydrophobicContact CZ-CB 3.94Å; Q65-A69 PolarHBondContact O-N 2.83Å; Q65-A69 VanDerWaalsContact O-N 3.14Å; R66-A69 VanDerWaalsContact O-CB 3.28Å; R66-A69 WeakPolarHBondContact O-CB 3.48Å; R66-A69 PolarHBondContact O-N 2.78Å; R67-A69 VanDerWaalsContact C-N 3.26Å; R67-A69 PolarHBondContact O-N 2.77Å; A69-D71 VanDerWaalsContact C-N 3.25Å; A69-D71 PolarHBondContact O-N 3.41Å; A69-T72 WeakPolarHBondContact CA-OG1 3.44Å; A69-Y73 WeakPolarHBondContact O-CA 3.5Å; A69-Y73 VanDerWaalsContact O-CB 3.29Å; A69-Y73 WeakPolarHBondContact O-CB 3.18Å; A69-Y73 PolarHBondContact O-N 2.9Å; A69-C74 PolarHBondContact O-N 3.18Å
70V98.4Very high97.1Very high18 Ų1874.4 Ų74.411%0.10937%0.367CS..Iπ-helixtrans-57-43172.2-173.90000110.7V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.75Å; V19-V70 HydrophobicContact CG1-CG1 3.94Å; V19-V70 WeakPolarHBondContact O-CG1 3.47Å; F21-V70 HydrophobicContact CB-CG2 3.96Å; S37-V70 VanDerWaalsContact CB-CG2 3.48Å; A68-V70 PolarHBondContact O-N 2.94Å; A68-V70 VanDerWaalsContact O-N 3.1Å; V70-C74 WeakPolarHBondContact O-CB 3.47Å; V70-R75 PolarHBondContact O-N 3.36Å
71D98.2Very high96.5Very high93 Ų9368.6 Ų68.650%0.49735%0.352SS..Iπ-helixtrans-89-51.6179.6-69.7-54.9000112A68 A69 Y73 R75 H76A68-D71 PolarHBondContact O-N 3.21Å; A69-D71 VanDerWaalsContact C-N 3.25Å; A69-D71 PolarHBondContact O-N 3.41Å; D71-Y73 VanDerWaalsContact C-N 3.32Å; D71-Y73 PolarHBondContact O-N 2.8Å; D71-R75 WeakPolarHBondContact OD1-CD 3.49Å; D71-R75 IonicContact OD1-CZ 3.82Å; D71-R75 IonicContact OD1-NE 3.8Å; D71-R75 IonicContact OD1-NH1 3.6Å; D71-R75 PolarHBondContact OD1-NH1 3.18Å; D71-R75 IonicContact OD2-NH1 3.26Å; D71-H76 PolarHBondContact O-N 3.11Å; D71-H76 VanDerWaalsContact O-N 3.13Å
72T97.8Very high95.8Very high93 Ų9368 Ų6857%0.57135%0.346SS*.Iπ-helixtrans-73.7-24.9-169.362.30000113.2A68 A69 H76A68-T72 HydrophobicContact CB-CG2 4.21Å; A68-T72 PolarHBondContact O-N 3.37Å; A68-T72 PolarHBondContact O-OG1 3.11Å; A68-T72 VanDerWaalsContact O-OG1 3.12Å; A69-T72 WeakPolarHBondContact CA-OG1 3.44Å; T72-H76 VanDerWaalsContact O-CB 3.25Å; T72-H76 WeakPolarHBondContact O-CB 3.31Å
73Y97.6Very high94.7Very high105 Ų10569.1 Ų69.141%0.41236%0.356SS..Iπ-helixtrans-111.6-60.2178.4-178.4-100.6000111.4C10 F21 A69 D71 N77C10-Y73 VanDerWaalsContact SG-CD1 3.59Å; F21-Y73 HydrophobicContact CD2-CD1 4.28Å; F21-Y73 HydrophobicContact CE2-CD1 4.02Å; F21-Y73 HydrophobicContact CE2-CE1 4.41Å; A69-Y73 WeakPolarHBondContact O-CA 3.5Å; A69-Y73 VanDerWaalsContact O-CB 3.29Å; A69-Y73 WeakPolarHBondContact O-CB 3.18Å; A69-Y73 PolarHBondContact O-N 2.9Å; D71-Y73 VanDerWaalsContact C-N 3.32Å; D71-Y73 PolarHBondContact O-N 2.8Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.23Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.47Å; Y73-N77 VanDerWaalsContact O-CB 3.25Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 VanDerWaalsContact O-CG 3.25Å; Y73-N77 PolarHBondContact O-N 3.19Å; Y73-N77 PolarHBondContact O-ND2 3.39Å; Y73-N77 VanDerWaalsContact O-ND2 3.1Å
74C98.1Very high93.1Very high1 Ų173.9 Ų73.91%0.00738%0.376CS..Iπ-helixtrans-68.3-59.2-171.6-62.60000113C10 F12 V19 A69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.63Å; C10-C74 WeakPolarHBondContact CB-SG 3.41Å; C10-C74 WeakPolarHBondContact SG-CA 3.48Å; C10-C74 WeakPolarHBondContact SG-CB 3.43Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.89Å; F12-C74 HydrophobicContact CE1-CB 4.25Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.22Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; A69-C74 PolarHBondContact O-N 3.18Å; V70-C74 WeakPolarHBondContact O-CB 3.47Å; C74-H76 VanDerWaalsContact C-N 3.33Å; C74-H76 PolarHBondContact O-N 3.34Å; C74-N77 PolarHBondContact O-N 3.06Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.39Å
75R97.4Very high91.9Very high73 Ų7372.1 Ų72.128%0.27537%0.374SS..Iπ-helixtrans-64.5-39.2179.8-70.1-171.4-179992112T16 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.4Å; T16-R75 PolarHBondContact O-NE 2.9Å; T16-R75 VanDerWaalsContact O-NE 3.08Å; T16-R75 PolarHBondContact O-NH2 3.34Å; V19-R75 HydrophobicContact CG2-CG 3.94Å; V70-R75 PolarHBondContact O-N 3.36Å; D71-R75 WeakPolarHBondContact OD1-CD 3.49Å; D71-R75 IonicContact OD1-CZ 3.82Å; D71-R75 IonicContact OD1-NE 3.8Å; D71-R75 IonicContact OD1-NH1 3.6Å; D71-R75 PolarHBondContact OD1-NH1 3.18Å; D71-R75 IonicContact OD2-NH1 3.26Å; R75-Y78 PolarHBondContact O-N 3.35Å; R75-G79 PolarHBondContact O-N 2.82Å
76H95.9Very high90.2Very high112 Ų11270.5 Ų70.552%0.51937%0.372SS..Hα-helixtrans-55.2-55.6175179.572.1000112D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 3.11Å; D71-H76 VanDerWaalsContact O-N 3.13Å; T72-H76 VanDerWaalsContact O-CB 3.25Å; T72-H76 WeakPolarHBondContact O-CB 3.31Å; C74-H76 VanDerWaalsContact C-N 3.33Å; C74-H76 PolarHBondContact O-N 3.34Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 2.95Å; H76-G79 PolarHBondContact O-N 3.03Å; H76-V80 WeakPolarHBondContact O-CG2 3.44Å; H76-V80 PolarHBondContact O-N 2.82Å; H76-V80 VanDerWaalsContact O-N 3.08Å
77N95.6Very high88.3Confident70 Ų7075.6 Ų75.637%0.37440%0.399SS..Hα-helixtrans-67.3-34.1-178.2-72.1-30.7000112.5Y73 C74 V80 G81Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.23Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.47Å; Y73-N77 VanDerWaalsContact O-CB 3.25Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 VanDerWaalsContact O-CG 3.25Å; Y73-N77 PolarHBondContact O-N 3.19Å; Y73-N77 PolarHBondContact O-ND2 3.39Å; Y73-N77 VanDerWaalsContact O-ND2 3.1Å; C74-N77 PolarHBondContact O-N 3.06Å; N77-V80 PolarHBondContact O-N 3.26Å; N77-G81 PolarHBondContact O-N 2.95Å
78Y93.6Very high86.3Confident91 Ų9178.4 Ų78.436%0.35741%0.409SS..Hα-helixtrans-58.2-49.1173.3-171.5-80.3000111F12 T16 C74 R75 H76 V80 G81 E82F12-Y78 AromaticContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CE2 4.28Å; F12-Y78 HydrophobicContact CD1-CG 4.32Å; F12-Y78 HydrophobicContact CD2-CD2 4.19Å; F12-Y78 AromaticContact CE1-CD2 3.66Å; F12-Y78 HydrophobicContact CE1-CD2 3.66Å; F12-Y78 AromaticContact CE1-CG 3.95Å; F12-Y78 HydrophobicContact CE1-CG 3.95Å; F12-Y78 HydrophobicContact CE2-CD2 4.1Å; F12-Y78 HydrophobicContact CG-CD2 4.01Å; F12-Y78 HydrophobicContact CG-CE2 4.3Å; F12-Y78 AromaticContact CZ-CD2 3.84Å; F12-Y78 HydrophobicContact CZ-CD2 3.84Å; F12-Y78 HydrophobicContact CZ-CG 4.29Å; T16-Y78 HydrophobicContact CG2-CD1 3.51Å; T16-Y78 HydrophobicContact CG2-CD2 4.46Å; T16-Y78 HydrophobicContact CG2-CE1 3.95Å; T16-Y78 HydrophobicContact CG2-CG 3.82Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.39Å; R75-Y78 PolarHBondContact O-N 3.35Å; H76-Y78 VanDerWaalsContact C-N 3.33Å; H76-Y78 PolarHBondContact O-N 2.95Å; Y78-V80 PolarHBondContact O-N 3.02Å; Y78-G81 PolarHBondContact O-N 2.84Å; Y78-E82 HydrophobicContact CE1-CB 4.5Å; Y78-E82 PolarHBondContact O-N 2.65Å
79G92.4Very high83.9Confident35 Ų3590.2 Ų90.236%0.36145%0.446SS..Hα-helixtrans-64.2-36.4178.600000113.6R75 H76 S83R75-G79 PolarHBondContact O-N 2.82Å; H76-G79 PolarHBondContact O-N 3.03Å; G79-S83 WeakPolarHBondContact O-CB 3.44Å; G79-S83 PolarHBondContact O-N 3.49Å; G79-S83 PolarHBondContact O-OG 3.48Å
80V90.9Very high83.1Confident77 Ų7794.4 Ų94.447%0.46747%0.465SS..Hα-helixtrans-63.1-44.2173174.30000111H76 N77 Y78 S83 F84H76-V80 WeakPolarHBondContact O-CG2 3.44Å; H76-V80 PolarHBondContact O-N 2.82Å; H76-V80 VanDerWaalsContact O-N 3.08Å; N77-V80 PolarHBondContact O-N 3.26Å; Y78-V80 PolarHBondContact O-N 3.02Å; V80-S83 PolarHBondContact O-OG 2.61Å; V80-F84 WeakPolarHBondContact O-CB 3.43Å; V80-F84 PolarHBondContact O-N 3.23Å
81G86.6Confident82.3Confident36 Ų3698.4 Ų98.437%0.37148%0.484SS..Hα-helixtrans-67.2-42177.400000113.3N77 Y78 F84 T85N77-G81 PolarHBondContact O-N 2.95Å; Y78-G81 PolarHBondContact O-N 2.84Å; G81-F84 PolarHBondContact O-N 3.36Å; G81-T85 WeakPolarHBondContact O-CB 3.43Å; G81-T85 WeakPolarHBondContact O-CG2 3.49Å; G81-T85 PolarHBondContact O-N 3.47Å; G81-T85 PolarHBondContact O-OG1 2.98Å
82E82.6Confident81.4Confident105 Ų10598.7 Ų98.749%0.49148%0.483SS..Hα-helixtrans-63.1-50.3177.8-163.4-164.8150.900111Y78 F84 T85 V86Y78-E82 HydrophobicContact CE1-CB 4.5Å; Y78-E82 PolarHBondContact O-N 2.65Å; E82-F84 VanDerWaalsContact C-N 3.27Å; E82-F84 PolarHBondContact O-N 3.08Å; E82-T85 PolarHBondContact O-N 3.46Å; E82-T85 PolarHBondContact O-OG1 3.47Å; E82-T85 VanDerWaalsContact O-OG1 3.11Å; E82-V86 HydrophobicContact CG-CG2 4.04Å; E82-V86 WeakPolarHBondContact O-CB 3.28Å; E82-V86 VanDerWaalsContact O-CG2 3.29Å; E82-V86 WeakPolarHBondContact O-CG2 3.49Å; E82-V86 PolarHBondContact O-N 3.37Å
83S75.3Confident80.5Confident56 Ų5699.1 Ų99.139%0.39248%0.478SS..Hα-helixtrans-57.3-40.9178.558.10000112.4G79 V80 Q87G79-S83 WeakPolarHBondContact O-CB 3.44Å; G79-S83 PolarHBondContact O-N 3.49Å; G79-S83 PolarHBondContact O-OG 3.48Å; V80-S83 PolarHBondContact O-OG 2.61Å; S83-Q87 VanDerWaalsContact O-CB 3.29Å; S83-Q87 WeakPolarHBondContact O-CB 3.19Å; S83-Q87 WeakPolarHBondContact O-CG 3.39Å; S83-Q87 PolarHBondContact O-N 2.74Å; S83-Q87 VanDerWaalsContact O-N 3.12Å
84F65.6Low79.4Confident114 Ų11498.7 Ų98.750%0.548%0.482SS..Hα-helixtrans-69.9-37.2178.5-174.3-100.7000114V80 G81 E82 R88V80-F84 WeakPolarHBondContact O-CB 3.43Å; V80-F84 PolarHBondContact O-N 3.23Å; G81-F84 PolarHBondContact O-N 3.36Å; E82-F84 VanDerWaalsContact C-N 3.27Å; E82-F84 PolarHBondContact O-N 3.08Å; F84-R88 VanDerWaalsContact CE2-CZ 3.49Å; F84-R88 VanDerWaalsContact CZ-NH2 3.25Å; F84-R88 WeakPolarHBondContact O-CD 3.42Å; F84-R88 VanDerWaalsContact O-CG 3.29Å; F84-R88 WeakPolarHBondContact O-CG 3.26Å
85T71.6Confident78.2Confident87 Ų87105.2 Ų105.253%0.53451%0.514SS..Hα-helixtrans-80.5-31.5-179.153.20000112.9G81 E82G81-T85 WeakPolarHBondContact O-CB 3.43Å; G81-T85 WeakPolarHBondContact O-CG2 3.49Å; G81-T85 PolarHBondContact O-N 3.47Å; G81-T85 PolarHBondContact O-OG1 2.98Å; E82-T85 PolarHBondContact O-N 3.46Å; E82-T85 PolarHBondContact O-OG1 3.47Å; E82-T85 VanDerWaalsContact O-OG1 3.11Å
86V63.2Low76.8Confident87 Ų87107.5 Ų107.553%0.52753%0.531SS..Hα-helixtrans-77.2-42177.8174.30000111.7E82 R88 R89E82-V86 HydrophobicContact CG-CG2 4.04Å; E82-V86 WeakPolarHBondContact O-CB 3.28Å; E82-V86 VanDerWaalsContact O-CG2 3.29Å; E82-V86 WeakPolarHBondContact O-CG2 3.49Å; E82-V86 PolarHBondContact O-N 3.37Å; V86-R88 PolarHBondContact O-N 3.46Å; V86-R88 VanDerWaalsContact O-N 3.16Å; V86-R89 PolarHBondContact O-N 2.75Å
87Q58.8Low75.3Confident163 Ų163107.2 Ų107.276%0.76253%0.532SS*.THydrogen-bonded Turntrans-70.2-7.9179-70.8-179.9-2.200114.2S83S83-Q87 VanDerWaalsContact O-CB 3.29Å; S83-Q87 WeakPolarHBondContact O-CB 3.19Å; S83-Q87 WeakPolarHBondContact O-CG 3.39Å; S83-Q87 PolarHBondContact O-N 2.74Å; S83-Q87 VanDerWaalsContact O-N 3.12Å
88R54.9Low73.6Confident185 Ų185110.3 Ų110.370%0.69855%0.545SS*.THydrogen-bonded Turntrans-100.68.2179.3-75.7-178.6161.7-156.2-4.1114F84 V86F84-R88 VanDerWaalsContact CE2-CZ 3.49Å; F84-R88 VanDerWaalsContact CZ-NH2 3.25Å; F84-R88 WeakPolarHBondContact O-CD 3.42Å; F84-R88 VanDerWaalsContact O-CG 3.29Å; F84-R88 WeakPolarHBondContact O-CG 3.26Å; V86-R88 PolarHBondContact O-N 3.46Å; V86-R88 VanDerWaalsContact O-N 3.16Å
89R48.2Very low71.8Confident287 Ų287112 Ų112100%1.08356%0.562SS**  trans-970167.1-73.4-175.4174.4-173.2-0.5110.3V86V86-R89 PolarHBondContact O-N 2.75Å

Retrieved 89 of 89 residues in 95.4 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).