A0A023VT86_HUMAN Loading...

MHC class II antigen

AlphaFold DB (A0A0A7C4B0), UniProt , Accession A0A023VT86, Species HUMAN (Homo sapiens, Human), Gene HLA-DRB1, Length 89 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1R84.1Confident96Very high275 Ų27593.4 Ų93.4100%1.03843%0.425SS*.  0116.70175-179.4179.4-177.51.3108H28R1-H28 PolarHBondContact O-CE1 3.06Å
2F91.6Very high96Very high114 Ų11491.3 Ų91.350%0.542%0.415SS..  trans-65.7144.6176.2170.5-122.7000112E4 Y27 H28F2-E4 HydrophobicContact CE1-CB 4.22Å; F2-E4 HydrophobicContact CE2-CB 4.26Å; F2-E4 HydrophobicContact CZ-CB 3.65Å; F2-E4 HydrophobicContact CZ-CG 4.41Å; F2-Y27 HydrophobicContact CD2-CD2 4.02Å; F2-Y27 AromaticContact CD2-CE2 3.33Å; F2-Y27 HydrophobicContact CD2-CE2 3.33Å; F2-Y27 AromaticContact CD2-CZ 3.66Å; F2-Y27 AromaticContact CE2-CD2 3.24Å; F2-Y27 HydrophobicContact CE2-CD2 3.24Å; F2-Y27 AromaticContact CE2-CE2 2.9Å; F2-Y27 HydrophobicContact CE2-CE2 2.9Å; F2-Y27 HydrophobicContact CE2-CG 4.25Å; F2-Y27 AromaticContact CE2-CZ 3.74Å; F2-Y27 HydrophobicContact CZ-CD2 4.04Å; F2-Y27 AromaticContact CZ-CE2 3.79Å; F2-Y27 HydrophobicContact CZ-CE2 3.79Å; F2-H28 VanDerWaalsContact CA-CE1 3.48Å; F2-H28 WeakPolarHBondContact CA-CE1 3.48Å; F2-H28 AromaticContact CD2-NE2 4Å
3L96.8Very high95.9Very high68 Ų6891.9 Ų91.936%0.35642%0.416SS..  trans-142.5123.9173.5179.669000110Q5 H28L3-Q5 HydrophobicContact CD1-CG 4.45Å; L3-Q5 HydrophobicContact CD2-CG 4.4Å; L3-Q5 HydrophobicContact CG-CG 4.23Å; L3-H28 PolarHBondContact O-N 2.92Å
4E96.9Very high95.7Very high107 Ų10795.4 Ų95.450%0.544%0.44SS..EExtended strand (participates in β ladder)trans-109.1140.1169.4-167.1-179.5-171.100109.3F2 F26F2-E4 HydrophobicContact CE1-CB 4.22Å; F2-E4 HydrophobicContact CE2-CB 4.26Å; F2-E4 HydrophobicContact CZ-CB 3.65Å; F2-E4 HydrophobicContact CZ-CG 4.41Å; E4-F26 WeakPolarHBondContact CA-O 3.42Å
5Q98.3Very high95.2Very high78 Ų7891.1 Ų91.136%0.36443%0.433SS..EExtended strand (participates in β ladder)trans-135.6143.4171.2-61.4-178.3-16.600110.3L3 F26L3-Q5 HydrophobicContact CD1-CG 4.45Å; L3-Q5 HydrophobicContact CD2-CG 4.4Å; L3-Q5 HydrophobicContact CG-CG 4.23Å; Q5-F26 HydrophobicContact CB-CB 4.21Å; Q5-F26 HydrophobicContact CB-CD2 4.41Å; Q5-F26 PolarHBondContact N-O 2.97Å; Q5-F26 PolarHBondContact O-N 2.84Å
6V98.1Very high95.2Very high63 Ų6389.1 Ų89.138%0.38243%0.428SS..EExtended strand (participates in β ladder)trans-123.3137.4173.9-175.60000108.4R24 Y25V6-R24 CarbonylContact C-O 3.57Å; V6-R24 WeakPolarHBondContact CA-O 3.49Å; V6-Y25 HydrophobicContact CB-CD1 4.48Å; V6-Y25 HydrophobicContact CB-CE1 4.49Å; V6-Y25 HydrophobicContact CG1-CD1 4.17Å; V6-Y25 HydrophobicContact CG1-CE1 3.84Å; V6-Y25 HydrophobicContact CG2-CD1 3.63Å; V6-Y25 HydrophobicContact CG2-CE1 3.79Å; V6-Y25 HydrophobicContact CG2-CG 4.5Å
7K98.4Very high95.2Very high89 Ų8992.6 Ų92.639%0.38744%0.444SS..EExtended strand (participates in β ladder)trans-127.4122.5175.9-62.6-173.8179.71800110.4E9 R24 F26K7-E9 HydrophobicContact CB-CG 3.99Å; K7-E9 WeakPolarHBondContact CD-OE1 3.34Å; K7-R24 HydrophobicContact CB-CB 4.4Å; K7-R24 PolarHBondContact N-O 3.27Å; K7-R24 PolarHBondContact O-N 3Å; K7-F26 HydrophobicContact CB-CE2 4.22Å; K7-F26 HydrophobicContact CD-CE2 3.8Å; K7-F26 HydrophobicContact CD-CZ 4.13Å; K7-F26 HydrophobicContact CG-CE2 3.86Å
8H98Very high95.3Very high94 Ų9495.4 Ų95.444%0.43545%0.449SS..EExtended strand (participates in β ladder)trans-103.7100.9167.6-52.6-54.9000107.9F21 L22 D23H8-F21 HydrophobicContact CB-CE2 4.16Å; H8-L22 CarbonylContact C-O 3.57Å; H8-L22 WeakPolarHBondContact CA-O 3.36Å; H8-D23 IonicContact CE1-OD1 3.6Å; H8-D23 PolarHBondContact CE1-OD1 2.95Å; H8-D23 IonicContact ND1-OD1 3.68Å; H8-D23 PolarHBondContact ND1-OD1 3.37Å
9E98.4Very high95.4Very high40 Ų4090.8 Ų90.819%0.18743%0.428CS..EExtended strand (participates in β ladder)trans-107.3138.9-173.7-49.8176.4-164.900110.4K7 H11 F21 L22 R24K7-E9 HydrophobicContact CB-CG 3.99Å; K7-E9 WeakPolarHBondContact CD-OE1 3.34Å; E9-H11 IonicContact OE2-CD2 2.7Å; E9-H11 IonicContact OE2-CE1 3.47Å; E9-H11 IonicContact OE2-NE2 2.88Å; E9-H11 PolarHBondContact OE2-NE2 3Å; E9-F21 WeakPolarHBondContact O-CA 3.22Å; E9-F21 WeakPolarHBondContact O-CD2 3.41Å; E9-L22 HydrophobicContact CB-CB 4.2Å; E9-L22 PolarHBondContact N-O 3.36Å; E9-L22 PolarHBondContact O-N 2.83Å; E9-R24 WeakPolarHBondContact OE1-CD 3.41Å; E9-R24 IonicContact OE1-CZ 3.39Å; E9-R24 IonicContact OE1-NH1 3.96Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å; E9-R24 IonicContact OE2-NH1 2.74Å
10C98.3Very high95.6Very high33 Ų3389.5 Ų89.522%0.22342%0.419CS..EExtended strand (participates in β ladder)trans-119.7116.1172-640000108.7F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.31Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.61Å; C10-F12 WeakPolarHBondContact O-CD2 3.38Å; C10-R20 WeakPolarHBondContact CA-O 3.43Å; C10-C74 HydrophobicContact CB-CB 3.64Å; C10-C74 WeakPolarHBondContact CB-SG 3.04Å; C10-C74 WeakPolarHBondContact SG-CA 3.25Å; C10-C74 WeakPolarHBondContact SG-CB 3.43Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.85Å
11H97.6Very high95.7Very high66 Ų6685.6 Ų85.631%0.30640%0.4SS..EExtended strand (participates in β ladder)trans-104.6118180-67.1-157.1000108.4E9 F13 V19 R20E9-H11 IonicContact OE2-CD2 2.7Å; E9-H11 IonicContact OE2-CE1 3.47Å; E9-H11 IonicContact OE2-NE2 2.88Å; E9-H11 PolarHBondContact OE2-NE2 3Å; H11-F13 HydrophobicContact CB-CE2 4.04Å; H11-F13 HydrophobicContact CB-CZ 4.38Å; H11-V19 WeakPolarHBondContact O-CA 3.37Å; H11-R20 HydrophobicContact CB-CB 4.34Å; H11-R20 PolarHBondContact N-O 2.93Å; H11-R20 PolarHBondContact O-N 3.25Å
12F95.8Very high96.4Very high68 Ų6872.8 Ų72.830%0.29835%0.353SS..EExtended strand (participates in β ladder)trans-106.8129-173.6-63.5-84.9000110.3C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.31Å; C10-F12 HydrophobicContact CB-CE2 3.42Å; C10-F12 VanDerWaalsContact CB-CE2 3.42Å; C10-F12 HydrophobicContact CB-CZ 3.61Å; C10-F12 WeakPolarHBondContact O-CD2 3.38Å; F12-G15 WeakPolarHBondContact CB-O 3.26Å; F12-T16 HydrophobicContact CD1-CG2 4.33Å; F12-V19 HydrophobicContact CD1-CG1 4.1Å; F12-V19 HydrophobicContact CD1-CG2 3.76Å; F12-V19 HydrophobicContact CE1-CG1 3.87Å; F12-V19 HydrophobicContact CE1-CG2 4.04Å; F12-C74 HydrophobicContact CE1-CB 4.23Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.4Å; F12-Y78 HydrophobicContact CB-CE2 4.39Å; F12-Y78 AromaticContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CE2 4.15Å; F12-Y78 HydrophobicContact CD1-CG 4.11Å; F12-Y78 AromaticContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CE2 4.35Å; F12-Y78 AromaticContact CE1-CD2 3.62Å; F12-Y78 HydrophobicContact CE1-CD2 3.62Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 AromaticContact CE2-CD2 3.92Å; F12-Y78 HydrophobicContact CE2-CD2 3.92Å; F12-Y78 AromaticContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CE2 4.05Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.17Å
13F94.9Very high96.8Very high100 Ų10067.4 Ų67.444%0.43933%0.329SS..EExtended strand (participates in β ladder)trans-122.5129.8177-57-89.2000109.5H11 G15 R18H11-F13 HydrophobicContact CB-CE2 4.04Å; H11-F13 HydrophobicContact CB-CZ 4.38Å; F13-G15 PolarHBondContact O-N 3.48Å; F13-R18 HydrophobicContact CB-CB 4.24Å; F13-R18 HydrophobicContact CD2-CG 4.3Å; F13-R18 PolarHBondContact N-O 3.5Å; F13-R18 PolarHBondContact O-N 3.38Å
14N92.1Very high96.9Very high140 Ų14066.4 Ų66.475%0.74932%0.32SS*.THydrogen-bonded Turntrans49.355.8-175.1-61.9-17.9000112.2T16 E17N14-T16 PolarHBondContact O-N 3.38Å; N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 WeakPolarHBondContact CB-OE2 3.45Å; N14-E17 PolarHBondContact ND2-OE2 2.86Å
15G89.3Confident96.9Very high32 Ų3262.5 Ų62.533%0.3330%0.301SS..THydrogen-bonded Turntrans71-124.1-170.400000110.4F12 F13F12-G15 WeakPolarHBondContact CB-O 3.26Å; F13-G15 PolarHBondContact O-N 3.48Å
16T94.9Very high97Very high58 Ų5859.5 Ų59.536%0.35629%0.287SS..THydrogen-bonded Turntrans-105.811.9-179.260.10000113.9F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.33Å; N14-T16 PolarHBondContact O-N 3.38Å; T16-R75 PolarHBondContact O-NE 2.62Å; T16-Y78 HydrophobicContact CG2-CD1 3.37Å; T16-Y78 HydrophobicContact CG2-CE1 3.78Å; T16-Y78 HydrophobicContact CG2-CG 3.82Å
17E94.5Very high96.9Very high149 Ų14961.2 Ų61.270%0.69629%0.288SS*.THydrogen-bonded Turntrans-57.6-51.4179.1-174.4-175.5-17900110.5N14N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 WeakPolarHBondContact CB-OE2 3.45Å; N14-E17 PolarHBondContact ND2-OE2 2.86Å
18R97.3Very high96.8Very high143 Ų14361.3 Ų61.354%0.5429%0.289SS..EExtended strand (participates in β ladder)trans-122.3126.6170.2-178.4179.3178.3-174.4-1.2110F13 D38F13-R18 HydrophobicContact CB-CB 4.24Å; F13-R18 HydrophobicContact CD2-CG 4.3Å; F13-R18 PolarHBondContact N-O 3.5Å; F13-R18 PolarHBondContact O-N 3.38Å; R18-D38 IonicContact CZ-OD2 3.95Å; R18-D38 IonicContact NH2-OD2 2.87Å; R18-D38 PolarHBondContact NH2-OD2 2.74Å
19V98.3Very high96.7Very high8 Ų864.2 Ų64.25%0.04830%0.303CS..EExtended strand (participates in β ladder)trans-128.2130.5-179.8-177.40000108.4H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.37Å; F12-V19 HydrophobicContact CD1-CG1 4.1Å; F12-V19 HydrophobicContact CD1-CG2 3.76Å; F12-V19 HydrophobicContact CE1-CG1 3.87Å; F12-V19 HydrophobicContact CE1-CG2 4.04Å; V19-V70 HydrophobicContact CB-CG1 3.75Å; V19-V70 HydrophobicContact CG1-CG1 3.89Å; V19-V70 WeakPolarHBondContact O-CG1 3.27Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; V19-R75 HydrophobicContact CG2-CG 3.91Å
20R98.4Very high96.7Very high65 Ų6568 Ų6825%0.24532%0.321CS..EExtended strand (participates in β ladder)trans-118.1128.9175.5-179.1178.2177.2-156.8-1.9109.7C10 H11 L22 D36 S37C10-R20 WeakPolarHBondContact CA-O 3.43Å; H11-R20 HydrophobicContact CB-CB 4.34Å; H11-R20 PolarHBondContact N-O 2.93Å; H11-R20 PolarHBondContact O-N 3.25Å; R20-L22 HydrophobicContact CG-CD2 4.46Å; R20-D36 IonicContact CZ-OD1 3.66Å; R20-D36 IonicContact CZ-OD2 3.32Å; R20-D36 VanDerWaalsContact CZ-OD2 3.32Å; R20-D36 IonicContact NE-OD1 3.97Å; R20-D36 PolarHBondContact NE-OD1 2.95Å; R20-D36 IonicContact NE-OD2 3.83Å; R20-D36 PolarHBondContact NE-OD2 2.76Å; R20-D36 IonicContact NH2-OD1 3.67Å; R20-D36 IonicContact NH2-OD2 2.6Å; R20-D36 PolarHBondContact NH2-OD2 2.67Å; R20-S37 WeakPolarHBondContact CA-OG 3.17Å
21F98.8Very high96.7Very high7 Ų767.6 Ų67.63%0.03132%0.315CS..EExtended strand (participates in β ladder)trans-104.3133176174.2-108.5000110.2H8 E9 D23 F35 S37 A69 V70 Y73H8-F21 HydrophobicContact CB-CE2 4.16Å; E9-F21 WeakPolarHBondContact O-CA 3.22Å; E9-F21 WeakPolarHBondContact O-CD2 3.41Å; F21-D23 HydrophobicContact CE1-CB 3.92Å; F21-D23 HydrophobicContact CZ-CB 4Å; F21-F35 AromaticContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CE1 4.03Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 3.42Å; F21-S37 PolarHBondContact O-OG 2.95Å; F21-A69 HydrophobicContact CD1-CB 3.61Å; F21-A69 HydrophobicContact CD2-CB 4.21Å; F21-A69 HydrophobicContact CE1-CB 3.64Å; F21-A69 HydrophobicContact CE2-CB 4.23Å; F21-A69 HydrophobicContact CG-CB 3.9Å; F21-A69 HydrophobicContact CZ-CB 3.95Å; F21-V70 HydrophobicContact CB-CG2 4.05Å; F21-Y73 HydrophobicContact CD2-CD1 4.45Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 HydrophobicContact CE2-CE1 4.5Å
22L98.8Very high96.7Very high7 Ų765.5 Ų65.54%0.03731%0.305CS..EExtended strand (participates in β ladder)trans-123.5129174.5-57.4169.6000109.7H8 E9 R20 R24 F35 D36H8-L22 CarbonylContact C-O 3.57Å; H8-L22 WeakPolarHBondContact CA-O 3.36Å; E9-L22 HydrophobicContact CB-CB 4.2Å; E9-L22 PolarHBondContact N-O 3.36Å; E9-L22 PolarHBondContact O-N 2.83Å; R20-L22 HydrophobicContact CG-CD2 4.46Å; L22-R24 HydrophobicContact CB-CG 4.04Å; L22-F35 WeakPolarHBondContact CA-O 3.41Å; L22-D36 HydrophobicContact CD2-CB 3.91Å
23D98.7Very high96.9Very high0 Ų062.3 Ų62.30%029%0.291CS..EExtended strand (participates in β ladder)trans-114.3109169.3-173.122.5000108.2H8 F21 Y25 R34 F35 Y42 R66H8-D23 IonicContact CE1-OD1 3.6Å; H8-D23 PolarHBondContact CE1-OD1 2.95Å; H8-D23 IonicContact ND1-OD1 3.68Å; H8-D23 PolarHBondContact ND1-OD1 3.37Å; F21-D23 HydrophobicContact CE1-CB 3.92Å; F21-D23 HydrophobicContact CZ-CB 4Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.45Å; D23-Y25 PolarHBondContact OD1-OH 3.39Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.42Å; D23-Y25 PolarHBondContact OD2-OH 2.88Å; D23-R34 CarbonylContact O-C 3.52Å; D23-R34 VanDerWaalsContact O-CA 3.24Å; D23-R34 WeakPolarHBondContact O-CA 3.43Å; D23-F35 HydrophobicContact CB-CB 4.03Å; D23-F35 PolarHBondContact N-O 2.9Å; D23-F35 PolarHBondContact O-N 3.22Å; D23-Y42 PolarHBondContact OD2-OH 3.27Å; D23-R66 IonicContact OD2-CZ 2.76Å; D23-R66 IonicContact OD2-NE 2.87Å; D23-R66 PolarHBondContact OD2-NE 2.96Å; D23-R66 IonicContact OD2-NH2 3.87Å
24R98.7Very high97Very high47 Ų4761.2 Ų61.218%0.17728%0.284CS..EExtended strand (participates in β ladder)trans-126.3134.1-165.8-57.2172.768.8-1654.1111.2V6 K7 E9 L22 F26 E31 R34V6-R24 CarbonylContact C-O 3.57Å; V6-R24 WeakPolarHBondContact CA-O 3.49Å; K7-R24 HydrophobicContact CB-CB 4.4Å; K7-R24 PolarHBondContact N-O 3.27Å; K7-R24 PolarHBondContact O-N 3Å; E9-R24 WeakPolarHBondContact OE1-CD 3.41Å; E9-R24 IonicContact OE1-CZ 3.39Å; E9-R24 IonicContact OE1-NH1 3.96Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å; E9-R24 IonicContact OE2-NH1 2.74Å; L22-R24 HydrophobicContact CB-CG 4.04Å; R24-F26 HydrophobicContact CB-CE2 3.59Å; R24-F26 HydrophobicContact CB-CZ 3.98Å; R24-E31 WeakPolarHBondContact CG-OE1 3.39Å; R24-E31 IonicContact CZ-OE1 3.99Å; R24-E31 IonicContact CZ-OE2 2.62Å; R24-E31 VanDerWaalsContact NE-CD 3.34Å; R24-E31 IonicContact NE-OE1 3.83Å; R24-E31 PolarHBondContact NE-OE1 3.09Å; R24-E31 IonicContact NE-OE2 2.79Å; R24-E31 PolarHBondContact NE-OE2 3.3Å; R24-E31 IonicContact NH2-OE1 3.85Å; R24-E31 IonicContact NH2-OE2 3.04Å; R24-E31 PolarHBondContact NH2-OE2 3.13Å; R24-R34 HydrophobicContact CG-CB 4.36Å; R24-R34 HydrophobicContact CG-CG 3.91Å
25Y98.6Very high97.4Very high26 Ų2654.6 Ų54.610%0.10225%0.248CC..EExtended strand (participates in β ladder)trans-120.1135.1-177.8-60-106.2000110.4V6 D23 E31 Y32 V33 Y42 W56V6-Y25 HydrophobicContact CB-CD1 4.48Å; V6-Y25 HydrophobicContact CB-CE1 4.49Å; V6-Y25 HydrophobicContact CG1-CD1 4.17Å; V6-Y25 HydrophobicContact CG1-CE1 3.84Å; V6-Y25 HydrophobicContact CG2-CD1 3.63Å; V6-Y25 HydrophobicContact CG2-CE1 3.79Å; V6-Y25 HydrophobicContact CG2-CG 4.5Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.45Å; D23-Y25 PolarHBondContact OD1-OH 3.39Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.42Å; D23-Y25 PolarHBondContact OD2-OH 2.88Å; Y25-E31 WeakPolarHBondContact O-CA 3.37Å; Y25-Y32 VanDerWaalsContact C-CE1 3.46Å; Y25-Y32 VanDerWaalsContact CB-CE1 3.46Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.46Å; Y25-Y32 WeakPolarHBondContact CB-OH 3.35Å; Y25-Y32 VanDerWaalsContact O-CD1 3.25Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.35Å; Y25-Y32 PolarHBondContact O-N 3.29Å; Y25-V33 HydrophobicContact CD2-CG1 3.82Å; Y25-V33 HydrophobicContact CG-CG1 3.96Å; Y25-V33 PolarHBondContact N-O 3.05Å; Y25-Y42 HydrophobicContact CE2-CE1 4.13Å; Y25-W56 AromaticContact CD1-CH2 3.97Å; Y25-W56 HydrophobicContact CD1-CH2 3.97Å; Y25-W56 AromaticContact CD2-CH2 3.9Å; Y25-W56 HydrophobicContact CD2-CH2 3.9Å; Y25-W56 AromaticContact CD2-CZ3 3.86Å; Y25-W56 HydrophobicContact CD2-CZ3 3.86Å; Y25-W56 AromaticContact CE1-CH2 3.72Å; Y25-W56 HydrophobicContact CE1-CH2 3.72Å; Y25-W56 HydrophobicContact CE1-CZ2 4.41Å; Y25-W56 AromaticContact CE2-CH2 3.67Å; Y25-W56 HydrophobicContact CE2-CH2 3.67Å; Y25-W56 AromaticContact CE2-CZ3 3.66Å; Y25-W56 HydrophobicContact CE2-CZ3 3.66Å; Y25-W56 HydrophobicContact CG-CH2 4.09Å; Y25-W56 HydrophobicContact CG-CZ3 4.44Å; Y25-W56 AromaticContact CZ-CH2 3.59Å
26F98.6Very high97.8Very high14 Ų1453.8 Ų53.86%0.06124%0.237CC..EExtended strand (participates in β ladder)trans-128.4133.8-173.7-55.7-102.8000111.5E4 Q5 K7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.42Å; Q5-F26 HydrophobicContact CB-CB 4.21Å; Q5-F26 HydrophobicContact CB-CD2 4.41Å; Q5-F26 PolarHBondContact N-O 2.97Å; Q5-F26 PolarHBondContact O-N 2.84Å; K7-F26 HydrophobicContact CB-CE2 4.22Å; K7-F26 HydrophobicContact CD-CE2 3.8Å; K7-F26 HydrophobicContact CD-CZ 4.13Å; K7-F26 HydrophobicContact CG-CE2 3.86Å; R24-F26 HydrophobicContact CB-CE2 3.59Å; R24-F26 HydrophobicContact CB-CZ 3.98Å; F26-E30 CarbonylContact C-O 3.52Å; F26-E30 WeakPolarHBondContact CA-O 3.43Å; F26-E31 HydrophobicContact CD1-CB 3.69Å; F26-E31 HydrophobicContact CD1-CG 4.37Å; F26-E31 HydrophobicContact CE1-CB 3.58Å; F26-E31 HydrophobicContact CE1-CG 4.06Å; F26-E31 HydrophobicContact CZ-CB 4.31Å; F26-E31 HydrophobicContact CZ-CG 4.3Å
27Y97.4Very high98Very high100 Ų10052.3 Ų52.339%0.39223%0.228SC..EExtended strand (participates in β ladder)trans-113115.2171.6-171.9-93.7000107.5F2 Q29 E30 L48F2-Y27 HydrophobicContact CD2-CD2 4.02Å; F2-Y27 AromaticContact CD2-CE2 3.33Å; F2-Y27 HydrophobicContact CD2-CE2 3.33Å; F2-Y27 AromaticContact CD2-CZ 3.66Å; F2-Y27 AromaticContact CE2-CD2 3.24Å; F2-Y27 HydrophobicContact CE2-CD2 3.24Å; F2-Y27 AromaticContact CE2-CE2 2.9Å; F2-Y27 HydrophobicContact CE2-CE2 2.9Å; F2-Y27 HydrophobicContact CE2-CG 4.25Å; F2-Y27 AromaticContact CE2-CZ 3.74Å; F2-Y27 HydrophobicContact CZ-CD2 4.04Å; F2-Y27 AromaticContact CZ-CE2 3.79Å; F2-Y27 HydrophobicContact CZ-CE2 3.79Å; Y27-Q29 VanDerWaalsContact C-N 3.3Å; Y27-Q29 PolarHBondContact O-N 3.34Å; Y27-E30 PolarHBondContact N-O 3.02Å; Y27-E30 WeakPolarHBondContact O-CB 3.49Å; Y27-E30 PolarHBondContact O-N 3.41Å; Y27-L48 HydrophobicContact CD1-CD2 4.24Å; Y27-L48 HydrophobicContact CG-CD2 4.02Å
28H95.6Very high98.2Very high90 Ų9049.2 Ų49.242%0.41722%0.217SC..THydrogen-bonded Turntrans50.144.4-175.4-68-77000115.1R1 F2 L3 E30R1-H28 PolarHBondContact O-CE1 3.06Å; F2-H28 VanDerWaalsContact CA-CE1 3.48Å; F2-H28 WeakPolarHBondContact CA-CE1 3.48Å; F2-H28 AromaticContact CD2-NE2 4Å; L3-H28 PolarHBondContact O-N 2.92Å; H28-E30 PolarHBondContact O-N 2.83Å
29Q95.4Very high98.2Very high155 Ų15546.4 Ų46.472%0.72422%0.215SC*.THydrogen-bonded Turntrans72.9-4.7-178.4-47172.74.900115Y27Y27-Q29 VanDerWaalsContact C-N 3.3Å; Y27-Q29 PolarHBondContact O-N 3.34Å
30E98Very high98.2Very high120 Ų12046.6 Ų46.656%0.56122%0.219SC*.EExtended strand (participates in β ladder)trans-88.6120.2171.7-172.6172.2-16700109.7F26 Y27 H28 Y32 T46F26-E30 CarbonylContact C-O 3.52Å; F26-E30 WeakPolarHBondContact CA-O 3.43Å; Y27-E30 PolarHBondContact N-O 3.02Å; Y27-E30 WeakPolarHBondContact O-CB 3.49Å; Y27-E30 PolarHBondContact O-N 3.41Å; H28-E30 PolarHBondContact O-N 2.83Å; E30-Y32 PolarHBondContact O-N 2.87Å; E30-T46 HydrophobicContact CG-CG2 4.02Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.42Å
31E98.6Very high98.2Very high24 Ų2446 Ų4611%0.11222%0.219CC..EExtended strand (participates in β ladder)trans-69.4123.4174.2-172.6176.1-169.200109R24 Y25 F26 R34 V45 T46R24-E31 WeakPolarHBondContact CG-OE1 3.39Å; R24-E31 IonicContact CZ-OE1 3.99Å; R24-E31 IonicContact CZ-OE2 2.62Å; R24-E31 VanDerWaalsContact NE-CD 3.34Å; R24-E31 IonicContact NE-OE1 3.83Å; R24-E31 PolarHBondContact NE-OE1 3.09Å; R24-E31 IonicContact NE-OE2 2.79Å; R24-E31 PolarHBondContact NE-OE2 3.3Å; R24-E31 IonicContact NH2-OE1 3.85Å; R24-E31 IonicContact NH2-OE2 3.04Å; R24-E31 PolarHBondContact NH2-OE2 3.13Å; Y25-E31 WeakPolarHBondContact O-CA 3.37Å; F26-E31 HydrophobicContact CD1-CB 3.69Å; F26-E31 HydrophobicContact CD1-CG 4.37Å; F26-E31 HydrophobicContact CE1-CB 3.58Å; F26-E31 HydrophobicContact CE1-CG 4.06Å; F26-E31 HydrophobicContact CZ-CB 4.31Å; F26-E31 HydrophobicContact CZ-CG 4.3Å; E31-R34 WeakPolarHBondContact OE1-CB 3.2Å; E31-R34 WeakPolarHBondContact OE1-CD 3Å; E31-R34 IonicContact OE1-CZ 2.92Å; E31-R34 IonicContact OE1-NE 3.19Å; E31-R34 IonicContact OE1-NH1 3.72Å; E31-R34 IonicContact OE2-NH1 3.86Å; E31-V45 HydrophobicContact CB-CG1 4.34Å; E31-V45 HydrophobicContact CG-CB 4.32Å; E31-V45 HydrophobicContact CG-CG1 4.43Å; E31-V45 HydrophobicContact CG-CG2 3.94Å; E31-V45 WeakPolarHBondContact O-CB 3.37Å; E31-V45 WeakPolarHBondContact O-CG1 3.4Å; E31-T46 WeakPolarHBondContact O-CG2 3.42Å
32Y98.7Very high98.2Very high23 Ų2345.7 Ų45.79%0.0922%0.218CC..EExtended strand (participates in β ladder)trans-109.9-28.8-177.367.4-86.4000113.2Y25 E30 V45 T46 L48 G49 D52Y25-Y32 VanDerWaalsContact C-CE1 3.46Å; Y25-Y32 VanDerWaalsContact CB-CE1 3.46Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.46Å; Y25-Y32 WeakPolarHBondContact CB-OH 3.35Å; Y25-Y32 VanDerWaalsContact O-CD1 3.25Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.35Å; Y25-Y32 PolarHBondContact O-N 3.29Å; E30-Y32 PolarHBondContact O-N 2.87Å; Y32-V45 PolarHBondContact O-N 2.74Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.49Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.31Å; Y32-T46 PolarHBondContact O-N 2.88Å; Y32-L48 HydrophobicContact CD2-CG 4.4Å; Y32-L48 HydrophobicContact CG-CD2 4.21Å; Y32-L48 HydrophobicContact CG-CG 4.47Å; Y32-G49 WeakPolarHBondContact O-CA 3.33Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.35Å
33V98.8Very high98.2Very high0 Ų052.4 Ų52.40%024%0.242CC..EExtended strand (participates in β ladder)trans-148.3147175.864.40000111.2Y25 Y42 D52 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.82Å; Y25-V33 HydrophobicContact CG-CG1 3.96Å; Y25-V33 PolarHBondContact N-O 3.05Å; V33-Y42 HydrophobicContact CG2-CD1 4.12Å; V33-D52 HydrophobicContact CG1-CB 4.37Å; V33-A53 HydrophobicContact CG2-CB 4.03Å; V33-W56 HydrophobicContact CG1-CH2 4.1Å; V33-W56 HydrophobicContact CG1-CZ3 3.6Å; V33-W56 HydrophobicContact CG2-CE3 4.33Å; V33-W56 HydrophobicContact CG2-CZ3 4.07Å
34R98.8Very high98.2Very high78 Ų7854.5 Ų54.529%0.29426%0.26SS..EExtended strand (participates in β ladder)trans-145.5138.2-179.8170.1174.961.1-1582112.6D23 R24 E31 Y42 R43 V45D23-R34 CarbonylContact O-C 3.52Å; D23-R34 VanDerWaalsContact O-CA 3.24Å; D23-R34 WeakPolarHBondContact O-CA 3.43Å; R24-R34 HydrophobicContact CG-CB 4.36Å; R24-R34 HydrophobicContact CG-CG 3.91Å; E31-R34 WeakPolarHBondContact OE1-CB 3.2Å; E31-R34 WeakPolarHBondContact OE1-CD 3Å; E31-R34 IonicContact OE1-CZ 2.92Å; E31-R34 IonicContact OE1-NE 3.19Å; E31-R34 IonicContact OE1-NH1 3.72Å; E31-R34 IonicContact OE2-NH1 3.86Å; R34-Y42 CarbonylContact O-C 3.5Å; R34-Y42 WeakPolarHBondContact O-CA 3.22Å; R34-R43 PolarHBondContact N-O 3.06Å; R34-R43 PolarHBondContact O-N 3.07Å; R34-V45 HydrophobicContact CB-CG2 4.18Å
35F98.8Very high98.2Very high0 Ų055.4 Ų55.40%027%0.27CS..EExtended strand (participates in β ladder)trans-94.3138.6155.5178.5-87000109.9F21 L22 D23 G40 E41 Y42 L63 R66 R67F21-F35 AromaticContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CD1 3.97Å; F21-F35 HydrophobicContact CD1-CE1 4.03Å; F21-F35 HydrophobicContact CE1-CD1 4.18Å; L22-F35 WeakPolarHBondContact CA-O 3.41Å; D23-F35 HydrophobicContact CB-CB 4.03Å; D23-F35 PolarHBondContact N-O 2.9Å; D23-F35 PolarHBondContact O-N 3.22Å; F35-G40 VanDerWaalsContact CE2-C 3.41Å; F35-E41 VanDerWaalsContact CD2-C 3.5Å; F35-Y42 HydrophobicContact CB-CD1 3.61Å; F35-Y42 HydrophobicContact CB-CD2 4.23Å; F35-Y42 HydrophobicContact CB-CE1 3.49Å; F35-Y42 VanDerWaalsContact CB-CE1 3.49Å; F35-Y42 HydrophobicContact CB-CE2 4.11Å; F35-Y42 HydrophobicContact CB-CG 4Å; F35-Y42 HydrophobicContact CD2-CD2 4.05Å; F35-Y42 HydrophobicContact CD2-CE2 4.09Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; F35-Y42 HydrophobicContact CG-CE2 4.46Å; F35-L63 HydrophobicContact CD2-CD1 4.34Å; F35-L63 HydrophobicContact CE2-CD1 4Å; F35-R66 HydrophobicContact CD1-CB 4.03Å; F35-R66 HydrophobicContact CD2-CB 3.89Å; F35-R66 HydrophobicContact CE1-CB 3.87Å; F35-R66 WeakPolarHBondContact CE1-O 3.41Å; F35-R66 HydrophobicContact CE2-CB 3.72Å; F35-R66 HydrophobicContact CG-CB 4.05Å; F35-R66 HydrophobicContact CZ-CB 3.72Å; F35-R67 HydrophobicContact CE2-CG 4.28Å; F35-R67 HydrophobicContact CZ-CG 3.91Å
36D98.7Very high98.2Very high16 Ų1655.9 Ų55.99%0.08628%0.276CS..EExtended strand (participates in β ladder)trans-129.4122.7174.5-176.6-7.1000109R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.66Å; R20-D36 IonicContact CZ-OD2 3.32Å; R20-D36 VanDerWaalsContact CZ-OD2 3.32Å; R20-D36 IonicContact NE-OD1 3.97Å; R20-D36 PolarHBondContact NE-OD1 2.95Å; R20-D36 IonicContact NE-OD2 3.83Å; R20-D36 PolarHBondContact NE-OD2 2.76Å; R20-D36 IonicContact NH2-OD1 3.67Å; R20-D36 IonicContact NH2-OD2 2.6Å; R20-D36 PolarHBondContact NH2-OD2 2.67Å; L22-D36 HydrophobicContact CD2-CB 3.91Å; D36-D38 PolarHBondContact O-N 3.29Å; D36-D38 PolarHBondContact OD1-N 3.44Å; D36-D38 VanDerWaalsContact OD1-N 3.08Å; D36-V39 HydrophobicContact CB-CB 4.27Å; D36-V39 HydrophobicContact CB-CG2 4.01Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 3.02Å; D36-G40 PolarHBondContact O-N 3.16Å
37S98.6Very high98.2Very high26 Ų2661.5 Ų61.518%0.18230%0.302CS..THydrogen-bonded Turntrans-61.4-26.5-178.962.80000113.5R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.17Å; F21-S37 PolarHBondContact N-OG 2.97Å; F21-S37 PolarHBondContact O-N 3.42Å; F21-S37 PolarHBondContact O-OG 2.95Å; S37-V39 PolarHBondContact O-N 2.97Å; S37-V70 VanDerWaalsContact CB-CG2 3.44Å
38D98.2Very high98.2Very high84 Ų8461.2 Ų61.245%0.44931%0.307SS..THydrogen-bonded Turntrans-72.2-19.4176.3-74.99.9000111.6R18 D36R18-D38 IonicContact CZ-OD2 3.95Å; R18-D38 IonicContact NH2-OD2 2.87Å; R18-D38 PolarHBondContact NH2-OD2 2.74Å; D36-D38 PolarHBondContact O-N 3.29Å; D36-D38 PolarHBondContact OD1-N 3.44Å; D36-D38 VanDerWaalsContact OD1-N 3.08Å
39V98.4Very high98.3Very high84 Ų8457 Ų5751%0.50929%0.287SS..THydrogen-bonded Turntrans-100.1-37.4175.8-175.40000111.3D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.27Å; D36-V39 HydrophobicContact CB-CG2 4.01Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 3.02Å; S37-V39 PolarHBondContact O-N 2.97Å; V39-E41 HydrophobicContact CG1-CG 4.1Å
40G98.3Very high98.5Very high12 Ų1255.3 Ų55.312%0.12428%0.275CS..THydrogen-bonded Turntrans84.313.9176.900000115.1F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.41Å; D36-G40 PolarHBondContact O-N 3.16Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.81Å; G40-R67 PolarHBondContact O-NH2 3.19Å
41E98.6Very high98.5Very high53 Ų5353.4 Ų53.425%0.24827%0.272CS..EExtended strand (participates in β ladder)trans-156.3166.9176.768.1-175-169.800113.5F35 V39 R43 N57 L63F35-E41 VanDerWaalsContact CD2-C 3.5Å; V39-E41 HydrophobicContact CG1-CG 4.1Å; E41-R43 IonicContact OE1-CZ 3.33Å; E41-R43 IonicContact OE1-NE 2.84Å; E41-R43 PolarHBondContact OE1-NE 3Å; E41-R43 IonicContact OE1-NH2 2.97Å; E41-R43 PolarHBondContact OE1-NH2 2.03Å; E41-N57 WeakPolarHBondContact CB-OD1 3.33Å; E41-L63 HydrophobicContact CB-CD1 4.05Å
42Y98.8Very high98.5Very high1 Ų154.6 Ų54.60%0.00428%0.28CS..EExtended strand (participates in β ladder)trans-75.8135.3174.3-73.8-87.4000110.8D23 Y25 V33 R34 F35 W56 N57 I62 L63 R66D23-Y42 PolarHBondContact OD2-OH 3.27Å; Y25-Y42 HydrophobicContact CE2-CE1 4.13Å; V33-Y42 HydrophobicContact CG2-CD1 4.12Å; R34-Y42 CarbonylContact O-C 3.5Å; R34-Y42 WeakPolarHBondContact O-CA 3.22Å; F35-Y42 HydrophobicContact CB-CD1 3.61Å; F35-Y42 HydrophobicContact CB-CD2 4.23Å; F35-Y42 HydrophobicContact CB-CE1 3.49Å; F35-Y42 VanDerWaalsContact CB-CE1 3.49Å; F35-Y42 HydrophobicContact CB-CE2 4.11Å; F35-Y42 HydrophobicContact CB-CG 4Å; F35-Y42 HydrophobicContact CD2-CD2 4.05Å; F35-Y42 HydrophobicContact CD2-CE2 4.09Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; F35-Y42 HydrophobicContact CG-CE2 4.46Å; Y42-W56 HydrophobicContact CD1-CD2 4.45Å; Y42-W56 AromaticContact CD1-CE3 3.35Å; Y42-W56 HydrophobicContact CD1-CE3 3.35Å; Y42-W56 AromaticContact CD1-CZ3 3.76Å; Y42-W56 HydrophobicContact CD1-CZ3 3.76Å; Y42-W56 HydrophobicContact CD2-CB 3.62Å; Y42-W56 HydrophobicContact CD2-CE3 4.15Å; Y42-W56 HydrophobicContact CD2-CG 4.47Å; Y42-W56 HydrophobicContact CE1-CD2 4.32Å; Y42-W56 AromaticContact CE1-CE3 3.36Å; Y42-W56 HydrophobicContact CE1-CE3 3.36Å; Y42-W56 AromaticContact CE1-CZ3 3.58Å; Y42-W56 HydrophobicContact CE1-CZ3 3.58Å; Y42-W56 HydrophobicContact CE2-CB 3.87Å; Y42-W56 HydrophobicContact CE2-CD2 4.47Å; Y42-W56 HydrophobicContact CE2-CE3 4.16Å; Y42-W56 HydrophobicContact CE2-CG 4.42Å; Y42-W56 HydrophobicContact CG-CB 4.14Å; Y42-W56 AromaticContact CG-CE3 3.75Å; Y42-W56 HydrophobicContact CG-CE3 3.75Å; Y42-W56 AromaticContact CZ-CE3 3.78Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.4Å; Y42-N57 PolarHBondContact N-OD1 3.25Å; Y42-N57 PolarHBondContact O-ND2 3.38Å; Y42-I62 HydrophobicContact CE2-CG2 4.39Å; Y42-L63 HydrophobicContact CD2-CD1 4.49Å; Y42-R66 HydrophobicContact CE2-CG 4.06Å; Y42-R66 WeakPolarHBondContact OH-CD 3.47Å; Y42-R66 WeakPolarHBondContact OH-CG 3.29Å; Y42-R66 PolarHBondContact OH-NE 3.31Å
43R98.8Very high98.5Very high147 Ų14753.8 Ų53.856%0.55528%0.278SS*.EExtended strand (participates in β ladder)trans-127130.6174-69.3-67.3-176.9146.9-4109.4R34 E41 V45R34-R43 PolarHBondContact N-O 3.06Å; R34-R43 PolarHBondContact O-N 3.07Å; E41-R43 IonicContact OE1-CZ 3.33Å; E41-R43 IonicContact OE1-NE 2.84Å; E41-R43 PolarHBondContact OE1-NE 3Å; E41-R43 IonicContact OE1-NH2 2.97Å; E41-R43 PolarHBondContact OE1-NH2 2.03Å; R43-V45 PolarHBondContact O-N 3.13Å
44A98.6Very high98.5Very high44 Ų4459.8 Ų59.836%0.36431%0.306SS..EExtended strand (participates in β ladder)trans-63.3128.4168.100000109R50 A53A44-R50 HydrophobicContact CB-CB 4.38Å; A44-A53 HydrophobicContact CB-CB 4.31Å
45V98.5Very high98.5Very high67 Ų6762.4 Ų62.441%0.40632%0.317SS..SBendtrans-90.5-32.2173.9178.60000109.8E31 Y32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.34Å; E31-V45 HydrophobicContact CG-CB 4.32Å; E31-V45 HydrophobicContact CG-CG1 4.43Å; E31-V45 HydrophobicContact CG-CG2 3.94Å; E31-V45 WeakPolarHBondContact O-CB 3.37Å; E31-V45 WeakPolarHBondContact O-CG1 3.4Å; Y32-V45 PolarHBondContact O-N 2.74Å; R34-V45 HydrophobicContact CB-CG2 4.18Å; R43-V45 PolarHBondContact O-N 3.13Å
46T98.4Very high98.5Very high35 Ų3564.3 Ų64.322%0.21532%0.324CS..SBendtrans-130.6167.3172.669.20000109.7E30 E31 Y32 L48 G49E30-T46 HydrophobicContact CG-CG2 4.02Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.42Å; E31-T46 WeakPolarHBondContact O-CG2 3.42Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.49Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.31Å; Y32-T46 PolarHBondContact O-N 2.88Å; T46-L48 PolarHBondContact O-N 2.78Å; T46-L48 VanDerWaalsContact O-N 3.13Å; T46-G49 PolarHBondContact O-N 2.8Å; T46-G49 VanDerWaalsContact O-N 3.09Å
47E98Very high98.5Very high132 Ų13265.7 Ų65.762%0.61733%0.331SS*.G310 helixtrans-57.3-28.9178.9-69.9-58.8147.200113.3G49 R50E47-G49 PolarHBondContact O-N 3Å; E47-R50 WeakPolarHBondContact O-CB 3.41Å; E47-R50 PolarHBondContact O-N 3.02Å; E47-R50 IonicContact OE1-CZ 3.79Å; E47-R50 IonicContact OE1-NH2 2.87Å; E47-R50 PolarHBondContact OE1-NH2 3.03Å; E47-R50 IonicContact OE2-CZ 3.67Å; E47-R50 IonicContact OE2-NE 2.95Å; E47-R50 PolarHBondContact OE2-NE 2.94Å; E47-R50 IonicContact OE2-NH2 2.81Å; E47-R50 PolarHBondContact OE2-NH2 2.83Å
48L97.6Very high98.5Very high95 Ų9568.4 Ų68.450%0.49735%0.35SS..G310 helixtrans-59.5-35.1178-178.865.7000112.3Y27 Y32 T46 P51Y27-L48 HydrophobicContact CD1-CD2 4.24Å; Y27-L48 HydrophobicContact CG-CD2 4.02Å; Y32-L48 HydrophobicContact CD2-CG 4.4Å; Y32-L48 HydrophobicContact CG-CD2 4.21Å; Y32-L48 HydrophobicContact CG-CG 4.47Å; T46-L48 PolarHBondContact O-N 2.78Å; T46-L48 VanDerWaalsContact O-N 3.13Å; L48-P51 WeakPolarHBondContact O-CD 3.33Å
49G98.6Very high98.5Very high0 Ų066.5 Ų66.50%034%0.339CS..G310 helixtrans-900.5-17700000115.7Y32 T46 E47 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.33Å; T46-G49 PolarHBondContact O-N 2.8Å; T46-G49 VanDerWaalsContact O-N 3.09Å; E47-G49 PolarHBondContact O-N 3Å; G49-D52 PolarHBondContact O-N 2.9Å; G49-A53 WeakPolarHBondContact O-CB 3.02Å; G49-A53 PolarHBondContact O-N 2.87Å
50R98.8Very high98.4Very high121 Ų12170.5 Ų70.546%0.45735%0.349SS..Hα-helixtrans-54.5-52175.8-172.7-173.6-65.9-111.80.7113A44 E47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.38Å; E47-R50 WeakPolarHBondContact O-CB 3.41Å; E47-R50 PolarHBondContact O-N 3.02Å; E47-R50 IonicContact OE1-CZ 3.79Å; E47-R50 IonicContact OE1-NH2 2.87Å; E47-R50 PolarHBondContact OE1-NH2 3.03Å; E47-R50 IonicContact OE2-CZ 3.67Å; E47-R50 IonicContact OE2-NE 2.95Å; E47-R50 PolarHBondContact OE2-NE 2.94Å; E47-R50 IonicContact OE2-NH2 2.81Å; E47-R50 PolarHBondContact OE2-NH2 2.83Å; R50-D52 VanDerWaalsContact C-N 3.32Å; R50-D52 PolarHBondContact O-N 2.84Å; R50-A53 PolarHBondContact O-N 2.92Å; R50-E54 WeakPolarHBondContact CG-OE1 3.39Å; R50-E54 WeakPolarHBondContact O-CG 3.5Å; R50-E54 PolarHBondContact O-N 3.4Å
51P98.6Very high98.4Very high79 Ų7975.3 Ų75.351%0.51337%0.372SS..Hα-helixtrans-61.7-38.6179.523.8-35000112.7L48 Y55L48-P51 WeakPolarHBondContact O-CD 3.33Å; P51-Y55 VanDerWaalsContact O-CB 3.26Å; P51-Y55 WeakPolarHBondContact O-CB 3.42Å; P51-Y55 PolarHBondContact O-N 3.15Å
52D98.4Very high98.3Very high49 Ų4974.6 Ų74.626%0.26237%0.369SS..Hα-helixtrans-68.3-43.3179.7-60.9-50.4000111.7Y32 V33 G49 R50 E54 Y55 W56Y32-D52 WeakPolarHBondContact CE2-OD2 3.35Å; V33-D52 HydrophobicContact CG1-CB 4.37Å; G49-D52 PolarHBondContact O-N 2.9Å; R50-D52 VanDerWaalsContact C-N 3.32Å; R50-D52 PolarHBondContact O-N 2.84Å; D52-E54 PolarHBondContact O-N 2.81Å; D52-Y55 PolarHBondContact O-N 2.97Å; D52-W56 HydrophobicContact CB-CD2 4.48Å; D52-W56 HydrophobicContact CB-CE3 4.28Å; D52-W56 HydrophobicContact CB-CH2 4.34Å; D52-W56 HydrophobicContact CB-CZ3 4.23Å; D52-W56 WeakPolarHBondContact O-CB 3.22Å; D52-W56 PolarHBondContact O-N 3.42Å
53A98.7Very high98.3Very high7 Ų775.1 Ų75.16%0.05837%0.373CS..Hα-helixtrans-61.6-45.2176.700000111.7V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 4.03Å; A44-A53 HydrophobicContact CB-CB 4.31Å; G49-A53 WeakPolarHBondContact O-CB 3.02Å; G49-A53 PolarHBondContact O-N 2.87Å; R50-A53 PolarHBondContact O-N 2.92Å; A53-N57 WeakPolarHBondContact O-CB 3.41Å; A53-N57 PolarHBondContact O-N 2.98Å; A53-N57 PolarHBondContact O-ND2 2.7Å
54E98.6Very high98.3Very high125 Ų12573.2 Ų73.258%0.58437%0.37SS*.Hα-helixtrans-62.2-47.3176.5-72.3174.1-171.100111.4R50 D52 S58R50-E54 WeakPolarHBondContact CG-OE1 3.39Å; R50-E54 WeakPolarHBondContact O-CG 3.5Å; R50-E54 PolarHBondContact O-N 3.4Å; D52-E54 PolarHBondContact O-N 2.81Å; E54-S58 WeakPolarHBondContact O-CB 3.42Å; E54-S58 PolarHBondContact O-N 2.92Å; E54-S58 VanDerWaalsContact O-N 3.07Å
55Y98.6Very high98.3Very high134 Ų13476.8 Ų76.853%0.52538%0.379SS..Hα-helixtrans-64.3-47.7-179.5177.2-118.1000112.7P51 D52 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.26Å; P51-Y55 WeakPolarHBondContact O-CB 3.42Å; P51-Y55 PolarHBondContact O-N 3.15Å; D52-Y55 PolarHBondContact O-N 2.97Å; Y55-S58 PolarHBondContact O-N 3.5Å; Y55-S58 PolarHBondContact O-OG 3.15Å; Y55-Q59 VanDerWaalsContact CD1-NE2 3.33Å; Y55-Q59 PolarHBondContact O-N 3.31Å; Y55-Q59 PolarHBondContact O-NE2 3.42Å; Y55-Q59 PolarHBondContact OH-NE2 3.04Å
56W98.6Very high98.2Very high40 Ų4076.1 Ų76.115%0.15237%0.369CS..Hα-helixtrans-70.3-35-180-66.2-26000112.8Y25 V33 Y42 D52 S58 Q59Y25-W56 AromaticContact CD1-CH2 3.97Å; Y25-W56 HydrophobicContact CD1-CH2 3.97Å; Y25-W56 AromaticContact CD2-CH2 3.9Å; Y25-W56 HydrophobicContact CD2-CH2 3.9Å; Y25-W56 AromaticContact CD2-CZ3 3.86Å; Y25-W56 HydrophobicContact CD2-CZ3 3.86Å; Y25-W56 AromaticContact CE1-CH2 3.72Å; Y25-W56 HydrophobicContact CE1-CH2 3.72Å; Y25-W56 HydrophobicContact CE1-CZ2 4.41Å; Y25-W56 AromaticContact CE2-CH2 3.67Å; Y25-W56 HydrophobicContact CE2-CH2 3.67Å; Y25-W56 AromaticContact CE2-CZ3 3.66Å; Y25-W56 HydrophobicContact CE2-CZ3 3.66Å; Y25-W56 HydrophobicContact CG-CH2 4.09Å; Y25-W56 HydrophobicContact CG-CZ3 4.44Å; Y25-W56 AromaticContact CZ-CH2 3.59Å; V33-W56 HydrophobicContact CG1-CH2 4.1Å; V33-W56 HydrophobicContact CG1-CZ3 3.6Å; V33-W56 HydrophobicContact CG2-CE3 4.33Å; V33-W56 HydrophobicContact CG2-CZ3 4.07Å; Y42-W56 HydrophobicContact CD1-CD2 4.45Å; Y42-W56 AromaticContact CD1-CE3 3.35Å; Y42-W56 HydrophobicContact CD1-CE3 3.35Å; Y42-W56 AromaticContact CD1-CZ3 3.76Å; Y42-W56 HydrophobicContact CD1-CZ3 3.76Å; Y42-W56 HydrophobicContact CD2-CB 3.62Å; Y42-W56 HydrophobicContact CD2-CE3 4.15Å; Y42-W56 HydrophobicContact CD2-CG 4.47Å; Y42-W56 HydrophobicContact CE1-CD2 4.32Å; Y42-W56 AromaticContact CE1-CE3 3.36Å; Y42-W56 HydrophobicContact CE1-CE3 3.36Å; Y42-W56 AromaticContact CE1-CZ3 3.58Å; Y42-W56 HydrophobicContact CE1-CZ3 3.58Å; Y42-W56 HydrophobicContact CE2-CB 3.87Å; Y42-W56 HydrophobicContact CE2-CD2 4.47Å; Y42-W56 HydrophobicContact CE2-CE3 4.16Å; Y42-W56 HydrophobicContact CE2-CG 4.42Å; Y42-W56 HydrophobicContact CG-CB 4.14Å; Y42-W56 AromaticContact CG-CE3 3.75Å; Y42-W56 HydrophobicContact CG-CE3 3.75Å; Y42-W56 AromaticContact CZ-CE3 3.78Å; D52-W56 HydrophobicContact CB-CD2 4.48Å; D52-W56 HydrophobicContact CB-CE3 4.28Å; D52-W56 HydrophobicContact CB-CH2 4.34Å; D52-W56 HydrophobicContact CB-CZ3 4.23Å; D52-W56 WeakPolarHBondContact O-CB 3.22Å; D52-W56 PolarHBondContact O-N 3.42Å; W56-S58 PolarHBondContact O-N 3.39Å; W56-Q59 PolarHBondContact O-N 3.45Å; W56-Q59 VanDerWaalsContact O-N 3.16Å
57N98.7Very high98.2Very high44 Ų4479.1 Ų79.124%0.23538%0.376CS..Hα-helixtrans-69.2-24.2174.1-70.3-23.7000112.8E41 Y42 A53 Q59E41-N57 WeakPolarHBondContact CB-OD1 3.33Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.4Å; Y42-N57 PolarHBondContact N-OD1 3.25Å; Y42-N57 PolarHBondContact O-ND2 3.38Å; A53-N57 WeakPolarHBondContact O-CB 3.41Å; A53-N57 PolarHBondContact O-N 2.98Å; A53-N57 PolarHBondContact O-ND2 2.7Å; N57-Q59 VanDerWaalsContact C-N 3.29Å
58S98.4Very high98.3Very high83 Ų8374.8 Ų74.858%0.5836%0.363SS*.Hα-helixtrans-73.4-20.817380.40000113.3E54 Y55 W56 K60E54-S58 WeakPolarHBondContact O-CB 3.42Å; E54-S58 PolarHBondContact O-N 2.92Å; E54-S58 VanDerWaalsContact O-N 3.07Å; Y55-S58 PolarHBondContact O-N 3.5Å; Y55-S58 PolarHBondContact O-OG 3.15Å; W56-S58 PolarHBondContact O-N 3.39Å; S58-K60 PolarHBondContact O-N 3.41Å
59Q98.4Very high98.3Very high44 Ų4470.6 Ų70.621%0.20634%0.343CS..  trans-9394-179.2-72177.393.100110.7Y55 W56 N57 D61 I62 L63Y55-Q59 VanDerWaalsContact CD1-NE2 3.33Å; Y55-Q59 PolarHBondContact O-N 3.31Å; Y55-Q59 PolarHBondContact O-NE2 3.42Å; Y55-Q59 PolarHBondContact OH-NE2 3.04Å; W56-Q59 PolarHBondContact O-N 3.45Å; W56-Q59 VanDerWaalsContact O-N 3.16Å; N57-Q59 VanDerWaalsContact C-N 3.29Å; Q59-D61 VanDerWaalsContact C-N 3.29Å; Q59-D61 PolarHBondContact O-N 3.19Å; Q59-I62 HydrophobicContact CB-CB 4.09Å; Q59-I62 HydrophobicContact CB-CD1 3.92Å; Q59-I62 HydrophobicContact CB-CG1 4.02Å; Q59-I62 VanDerWaalsContact CD-CD1 3.48Å; Q59-I62 HydrophobicContact CG-CD1 4.33Å; Q59-I62 PolarHBondContact O-N 2.93Å; Q59-I62 VanDerWaalsContact OE1-CD1 3.3Å; Q59-L63 PolarHBondContact O-N 3.49Å
60K97.3Very high98.3Very high168 Ų16871.4 Ų71.473%0.7335%0.348SS*.Hα-helixtrans-59.2-38.2-174-68.9-169.3176.2-175.50113.3S58 L63 E64S58-K60 PolarHBondContact O-N 3.41Å; K60-L63 PolarHBondContact O-N 2.77Å; K60-E64 WeakPolarHBondContact O-CB 3.24Å; K60-E64 VanDerWaalsContact O-CG 3.29Å; K60-E64 WeakPolarHBondContact O-CG 3.29Å; K60-E64 PolarHBondContact O-N 3.21Å
61D97.9Very high98.3Very high114 Ų11470.1 Ų70.161%0.6135%0.35SS*.Hα-helixtrans-61.8-46.3177.758.4-35.5000112.1Q59 Q65Q59-D61 VanDerWaalsContact C-N 3.29Å; Q59-D61 PolarHBondContact O-N 3.19Å; D61-Q65 WeakPolarHBondContact O-CB 3.4Å; D61-Q65 PolarHBondContact O-N 2.92Å
62I96.8Very high98.3Very high37 Ų3770.7 Ų70.719%0.1935%0.352CS..Hα-helixtrans-63.4-45.8175.9-62.6-177.2000110.4Y42 Q59 E64 Q65 R66Y42-I62 HydrophobicContact CE2-CG2 4.39Å; Q59-I62 HydrophobicContact CB-CB 4.09Å; Q59-I62 HydrophobicContact CB-CD1 3.92Å; Q59-I62 HydrophobicContact CB-CG1 4.02Å; Q59-I62 VanDerWaalsContact CD-CD1 3.48Å; Q59-I62 HydrophobicContact CG-CD1 4.33Å; Q59-I62 PolarHBondContact O-N 2.93Å; Q59-I62 VanDerWaalsContact OE1-CD1 3.3Å; I62-E64 PolarHBondContact O-N 3.25Å; I62-Q65 PolarHBondContact O-N 3.32Å; I62-R66 HydrophobicContact CG2-CG 4.45Å; I62-R66 WeakPolarHBondContact O-CG 3.46Å; I62-R66 PolarHBondContact O-N 3.16Å
63L98Very high98.2Very high13 Ų1373.3 Ų73.37%0.06836%0.359CS..Hα-helixtrans-62.9-44.9-177.5-167.363.4000111.9F35 E41 Y42 Q59 K60 R66 R67F35-L63 HydrophobicContact CD2-CD1 4.34Å; F35-L63 HydrophobicContact CE2-CD1 4Å; E41-L63 HydrophobicContact CB-CD1 4.05Å; Y42-L63 HydrophobicContact CD2-CD1 4.49Å; Q59-L63 PolarHBondContact O-N 3.49Å; K60-L63 PolarHBondContact O-N 2.77Å; L63-R66 PolarHBondContact O-N 3.4Å; L63-R67 VanDerWaalsContact CD2-NH2 3.33Å; L63-R67 VanDerWaalsContact O-CG 3.29Å; L63-R67 WeakPolarHBondContact O-CG 3.48Å; L63-R67 PolarHBondContact O-N 2.87Å
64E98.3Very high98.2Very high106 Ų10673 Ų7350%0.49536%0.356SS..Hα-helixtrans-65.2-39.5175-70.7-53.8133.800111.9K60 I62 R66 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.24Å; K60-E64 VanDerWaalsContact O-CG 3.29Å; K60-E64 WeakPolarHBondContact O-CG 3.29Å; K60-E64 PolarHBondContact O-N 3.21Å; I62-E64 PolarHBondContact O-N 3.25Å; E64-R66 VanDerWaalsContact C-N 3.31Å; E64-R66 PolarHBondContact O-N 3.15Å; E64-R67 PolarHBondContact O-N 3.33Å; E64-R67 IonicContact OE1-CZ 3.75Å; E64-R67 IonicContact OE1-NH1 2.7Å; E64-R67 PolarHBondContact OE1-NH1 3.39Å; E64-A68 WeakPolarHBondContact O-CB 3.46Å; E64-A68 PolarHBondContact O-N 3.03Å
65Q98.2Very high98.1Very high120 Ų12070.6 Ų70.656%0.56134%0.342SS*.Hα-helixtrans-60.6-41.4174.7-168.2-171.531.100111.6D61 I62 A68 A69D61-Q65 WeakPolarHBondContact O-CB 3.4Å; D61-Q65 PolarHBondContact O-N 2.92Å; I62-Q65 PolarHBondContact O-N 3.32Å; Q65-A68 PolarHBondContact O-N 3.29Å; Q65-A69 PolarHBondContact O-N 3.01Å; Q65-A69 VanDerWaalsContact O-N 3.15Å
66R98.3Very high98Very high52 Ų5269.8 Ų69.820%0.19634%0.343CS..Hα-helixtrans-70.4-37.1178.5-68.7-70.6179.2-77.4-2.2112.5D23 F35 Y42 I62 L63 E64 A68 A69D23-R66 IonicContact OD2-CZ 2.76Å; D23-R66 IonicContact OD2-NE 2.87Å; D23-R66 PolarHBondContact OD2-NE 2.96Å; D23-R66 IonicContact OD2-NH2 3.87Å; F35-R66 HydrophobicContact CD1-CB 4.03Å; F35-R66 HydrophobicContact CD2-CB 3.89Å; F35-R66 HydrophobicContact CE1-CB 3.87Å; F35-R66 WeakPolarHBondContact CE1-O 3.41Å; F35-R66 HydrophobicContact CE2-CB 3.72Å; F35-R66 HydrophobicContact CG-CB 4.05Å; F35-R66 HydrophobicContact CZ-CB 3.72Å; Y42-R66 HydrophobicContact CE2-CG 4.06Å; Y42-R66 WeakPolarHBondContact OH-CD 3.47Å; Y42-R66 WeakPolarHBondContact OH-CG 3.29Å; Y42-R66 PolarHBondContact OH-NE 3.31Å; I62-R66 HydrophobicContact CG2-CG 4.45Å; I62-R66 WeakPolarHBondContact O-CG 3.46Å; I62-R66 PolarHBondContact O-N 3.16Å; L63-R66 PolarHBondContact O-N 3.4Å; E64-R66 VanDerWaalsContact C-N 3.31Å; E64-R66 PolarHBondContact O-N 3.15Å; R66-A68 VanDerWaalsContact C-N 3.34Å; R66-A69 VanDerWaalsContact O-CB 3.27Å; R66-A69 WeakPolarHBondContact O-CB 3.48Å; R66-A69 PolarHBondContact O-N 3.37Å
67R98.4Very high97.9Very high98 Ų9870.7 Ų70.737%0.3735%0.35SS..Hα-helixtrans-61.1-42.8171-71.7167.3179.6172.1-2111.6F35 G40 L63 E64 A69F35-R67 HydrophobicContact CE2-CG 4.28Å; F35-R67 HydrophobicContact CZ-CG 3.91Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.81Å; G40-R67 PolarHBondContact O-NH2 3.19Å; L63-R67 VanDerWaalsContact CD2-NH2 3.33Å; L63-R67 VanDerWaalsContact O-CG 3.29Å; L63-R67 WeakPolarHBondContact O-CG 3.48Å; L63-R67 PolarHBondContact O-N 2.87Å; E64-R67 PolarHBondContact O-N 3.33Å; E64-R67 IonicContact OE1-CZ 3.75Å; E64-R67 IonicContact OE1-NH1 2.7Å; E64-R67 PolarHBondContact OE1-NH1 3.39Å; R67-A69 PolarHBondContact O-N 2.94Å
68A98.6Very high97.7Very high41 Ų4170.8 Ų70.834%0.33935%0.348SS..Hα-helixtrans-72.9-11.9178.700000114.1E64 Q65 R66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.46Å; E64-A68 PolarHBondContact O-N 3.03Å; Q65-A68 PolarHBondContact O-N 3.29Å; R66-A68 VanDerWaalsContact C-N 3.34Å; A68-V70 PolarHBondContact O-N 3.07Å; A68-D71 PolarHBondContact O-N 3.37Å; A68-D71 VanDerWaalsContact O-N 3.16Å; A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 WeakPolarHBondContact O-CB 3.38Å; A68-T72 WeakPolarHBondContact O-CG2 3.29Å; A68-T72 PolarHBondContact O-N 2.92Å; A68-T72 PolarHBondContact O-OG1 2.96Å
69A98.5Very high97.5Very high8 Ų868.9 Ų68.97%0.06634%0.341CS..Hα-helixtrans-64.2-23-176.800000113.3F21 Q65 R66 R67 D71 T72 Y73 C74F21-A69 HydrophobicContact CD1-CB 3.61Å; F21-A69 HydrophobicContact CD2-CB 4.21Å; F21-A69 HydrophobicContact CE1-CB 3.64Å; F21-A69 HydrophobicContact CE2-CB 4.23Å; F21-A69 HydrophobicContact CG-CB 3.9Å; F21-A69 HydrophobicContact CZ-CB 3.95Å; Q65-A69 PolarHBondContact O-N 3.01Å; Q65-A69 VanDerWaalsContact O-N 3.15Å; R66-A69 VanDerWaalsContact O-CB 3.27Å; R66-A69 WeakPolarHBondContact O-CB 3.48Å; R66-A69 PolarHBondContact O-N 3.37Å; R67-A69 PolarHBondContact O-N 2.94Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 3.42Å; A69-T72 WeakPolarHBondContact CA-OG1 3.48Å; A69-Y73 WeakPolarHBondContact O-CA 3.49Å; A69-Y73 WeakPolarHBondContact O-CB 3.43Å; A69-Y73 PolarHBondContact O-N 2.78Å; A69-C74 PolarHBondContact O-N 2.94Å
70V98.6Very high97.2Very high17 Ų1770.9 Ų70.910%0.10336%0.356CS..Iπ-helixtrans-56.6-45.9173.5-174.50000110.8V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.75Å; V19-V70 HydrophobicContact CG1-CG1 3.89Å; V19-V70 WeakPolarHBondContact O-CG1 3.27Å; F21-V70 HydrophobicContact CB-CG2 4.05Å; S37-V70 VanDerWaalsContact CB-CG2 3.44Å; A68-V70 PolarHBondContact O-N 3.07Å; V70-C74 WeakPolarHBondContact O-CB 3.41Å; V70-R75 PolarHBondContact O-N 3.2Å
71D98.3Very high96.9Very high93 Ų9366.1 Ų66.150%0.49734%0.341SS..Iπ-helixtrans-86.8-51.9179.7-72.2-60.2000112.2A68 A69 Y73 R75 H76A68-D71 PolarHBondContact O-N 3.37Å; A68-D71 VanDerWaalsContact O-N 3.16Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 3.42Å; D71-Y73 VanDerWaalsContact C-N 3.34Å; D71-Y73 PolarHBondContact O-N 2.96Å; D71-R75 VanDerWaalsContact CG-NH1 3.3Å; D71-R75 WeakPolarHBondContact OD1-CD 3.38Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.86Å; D71-R75 IonicContact OD1-NH1 2.63Å; D71-R75 PolarHBondContact OD1-NH1 3.02Å; D71-R75 IonicContact OD2-NH1 3.55Å; D71-H76 PolarHBondContact O-N 2.79Å
72T97.9Very high96.5Very high91 Ų9163.6 Ų63.656%0.55833%0.325SS*.Iπ-helixtrans-73.5-26.6-168.758.40000113.4A68 A69 H76A68-T72 HydrophobicContact CB-CG2 4.26Å; A68-T72 WeakPolarHBondContact O-CB 3.38Å; A68-T72 WeakPolarHBondContact O-CG2 3.29Å; A68-T72 PolarHBondContact O-N 2.92Å; A68-T72 PolarHBondContact O-OG1 2.96Å; A69-T72 WeakPolarHBondContact CA-OG1 3.48Å; T72-H76 VanDerWaalsContact O-CB 3.29Å; T72-H76 WeakPolarHBondContact O-CB 3.35Å
73Y97.7Very high95.9Very high104 Ų10464.2 Ų64.241%0.40833%0.333SS..Iπ-helixtrans-112.1-58.9179.2-179.3-100.6000111.4F21 A69 D71 N77F21-Y73 HydrophobicContact CD2-CD1 4.45Å; F21-Y73 HydrophobicContact CE2-CD1 4.17Å; F21-Y73 HydrophobicContact CE2-CE1 4.5Å; A69-Y73 WeakPolarHBondContact O-CA 3.49Å; A69-Y73 WeakPolarHBondContact O-CB 3.43Å; A69-Y73 PolarHBondContact O-N 2.78Å; D71-Y73 VanDerWaalsContact C-N 3.34Å; D71-Y73 PolarHBondContact O-N 2.96Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.21Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.39Å; Y73-N77 VanDerWaalsContact O-CB 3.22Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 PolarHBondContact O-N 2.93Å; Y73-N77 PolarHBondContact O-ND2 2.84Å; Y73-N77 VanDerWaalsContact O-ND2 3.13Å
74C98.1Very high95.1Very high1 Ų169.7 Ų69.71%0.00736%0.356CS..Iπ-helixtrans-68.1-58.1-172.2-63.60000112.9C10 F12 V19 A69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.64Å; C10-C74 WeakPolarHBondContact CB-SG 3.04Å; C10-C74 WeakPolarHBondContact SG-CA 3.25Å; C10-C74 WeakPolarHBondContact SG-CB 3.43Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.85Å; F12-C74 HydrophobicContact CE1-CB 4.23Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.4Å; V19-C74 HydrophobicContact CG1-CB 3.51Å; A69-C74 PolarHBondContact O-N 2.94Å; V70-C74 WeakPolarHBondContact O-CB 3.41Å; C74-H76 PolarHBondContact O-N 2.96Å; C74-N77 PolarHBondContact O-N 3.33Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 2.6Å
75R97.6Very high94.3Very high75 Ų7569.2 Ų69.228%0.28336%0.361SS..Iπ-helixtrans-64.3-40.9179.6-71.5-172.1-177.497.73.7112.1T16 V19 V70 D71 Y78 G79T16-R75 PolarHBondContact O-NE 2.62Å; V19-R75 HydrophobicContact CG2-CG 3.91Å; V70-R75 PolarHBondContact O-N 3.2Å; D71-R75 VanDerWaalsContact CG-NH1 3.3Å; D71-R75 WeakPolarHBondContact OD1-CD 3.38Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.86Å; D71-R75 IonicContact OD1-NH1 2.63Å; D71-R75 PolarHBondContact OD1-NH1 3.02Å; D71-R75 IonicContact OD2-NH1 3.55Å; R75-Y78 PolarHBondContact O-N 3.08Å; R75-G79 PolarHBondContact O-N 2.94Å
76H96.3Very high93.4Very high117 Ų11767 Ų6754%0.54236%0.356SS..Hα-helixtrans-54.7-55174.9178.770.7000111.7D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 2.79Å; T72-H76 VanDerWaalsContact O-CB 3.29Å; T72-H76 WeakPolarHBondContact O-CB 3.35Å; C74-H76 PolarHBondContact O-N 2.96Å; H76-Y78 PolarHBondContact O-N 2.9Å; H76-G79 PolarHBondContact O-N 3.24Å; H76-V80 WeakPolarHBondContact O-CG2 3.44Å; H76-V80 PolarHBondContact O-N 2.84Å; H76-V80 VanDerWaalsContact O-N 3.15Å
77N95.5Very high92.1Very high58 Ų5870.5 Ų70.531%0.3137%0.374SS..Hα-helixtrans-64.5-41.5-179-72.6-27.5000111.6Y73 C74 G79 V80 V81Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.21Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.39Å; Y73-N77 VanDerWaalsContact O-CB 3.22Å; Y73-N77 WeakPolarHBondContact O-CB 3.49Å; Y73-N77 PolarHBondContact O-N 2.93Å; Y73-N77 PolarHBondContact O-ND2 2.84Å; Y73-N77 VanDerWaalsContact O-ND2 3.13Å; C74-N77 PolarHBondContact O-N 3.33Å; N77-G79 VanDerWaalsContact C-N 3.33Å; N77-G79 PolarHBondContact O-N 3.36Å; N77-V80 WeakPolarHBondContact O-CB 3.43Å; N77-V80 PolarHBondContact O-N 2.7Å; N77-V80 VanDerWaalsContact O-N 3.07Å; N77-V81 WeakPolarHBondContact O-CG2 3.47Å; N77-V81 PolarHBondContact O-N 3.4Å
78Y94.8Very high90.3Very high47 Ų4774.8 Ų74.818%0.18439%0.39CS..Hα-helixtrans-53.9-50.1175.9-169.4-87.5000111.6F12 T16 C74 R75 H76 V80 V81 E82 V86F12-Y78 HydrophobicContact CB-CE2 4.39Å; F12-Y78 AromaticContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CE2 4.15Å; F12-Y78 HydrophobicContact CD1-CG 4.11Å; F12-Y78 AromaticContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CD2 3.94Å; F12-Y78 HydrophobicContact CD2-CE2 4.35Å; F12-Y78 AromaticContact CE1-CD2 3.62Å; F12-Y78 HydrophobicContact CE1-CD2 3.62Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 AromaticContact CE2-CD2 3.92Å; F12-Y78 HydrophobicContact CE2-CD2 3.92Å; F12-Y78 AromaticContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CD2 3.81Å; F12-Y78 HydrophobicContact CG-CE2 4.05Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.17Å; T16-Y78 HydrophobicContact CG2-CD1 3.37Å; T16-Y78 HydrophobicContact CG2-CE1 3.78Å; T16-Y78 HydrophobicContact CG2-CG 3.82Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 2.6Å; R75-Y78 PolarHBondContact O-N 3.08Å; H76-Y78 PolarHBondContact O-N 2.9Å; Y78-V80 VanDerWaalsContact C-N 3.26Å; Y78-V80 PolarHBondContact O-N 2.63Å; Y78-V81 PolarHBondContact O-N 2.82Å; Y78-E82 HydrophobicContact CD1-CB 4.07Å; Y78-E82 WeakPolarHBondContact CD1-OE2 3.47Å; Y78-E82 HydrophobicContact CE1-CB 3.91Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.11Å; Y78-E82 WeakPolarHBondContact O-CB 3.42Å; Y78-E82 WeakPolarHBondContact O-CG 3.45Å; Y78-E82 PolarHBondContact O-N 3.47Å; Y78-V86 HydrophobicContact CE2-CG2 4.43Å
79G93.6Very high88.2Confident42 Ų4287.5 Ų87.543%0.43343%0.429SS..Hα-helixtrans-61.4-31.8177.700000113.8R75 H76 N77R75-G79 PolarHBondContact O-N 2.94Å; H76-G79 PolarHBondContact O-N 3.24Å; N77-G79 VanDerWaalsContact C-N 3.33Å; N77-G79 PolarHBondContact O-N 3.36Å
80V93.2Very high87.7Confident86 Ų8691.5 Ų91.552%0.52145%0.448SS..Hα-helixtrans-70-41.9175.7173.10000111.7H76 N77 Y78H76-V80 WeakPolarHBondContact O-CG2 3.44Å; H76-V80 PolarHBondContact O-N 2.84Å; H76-V80 VanDerWaalsContact O-N 3.15Å; N77-V80 WeakPolarHBondContact O-CB 3.43Å; N77-V80 PolarHBondContact O-N 2.7Å; N77-V80 VanDerWaalsContact O-N 3.07Å; Y78-V80 VanDerWaalsContact C-N 3.26Å; Y78-V80 PolarHBondContact O-N 2.63Å
81V90.4Very high87.1Confident68 Ų6895.4 Ų95.441%0.41247%0.466SS..Hα-helixtrans-96.6-19.8-172.8-128.90000114.5N77 Y78 S83 F84 T85N77-V81 WeakPolarHBondContact O-CG2 3.47Å; N77-V81 PolarHBondContact O-N 3.4Å; Y78-V81 PolarHBondContact O-N 2.82Å; V81-S83 PolarHBondContact O-N 2.93Å; V81-S83 VanDerWaalsContact O-N 3.15Å; V81-F84 PolarHBondContact O-N 3.35Å; V81-T85 HydrophobicContact CB-CG2 4.32Å; V81-T85 HydrophobicContact CG1-CG2 3.85Å; V81-T85 PolarHBondContact O-N 3.42Å; V81-T85 PolarHBondContact O-OG1 2.92Å
82E89.1Confident86.5Confident61 Ų6195.5 Ų95.529%0.28546%0.464SS..Hα-helixtrans-57.3-34.7-171.162.4170.7-159.200113.5Y78 F84 T85 V86 Q87Y78-E82 HydrophobicContact CD1-CB 4.07Å; Y78-E82 WeakPolarHBondContact CD1-OE2 3.47Å; Y78-E82 HydrophobicContact CE1-CB 3.91Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.11Å; Y78-E82 WeakPolarHBondContact O-CB 3.42Å; Y78-E82 WeakPolarHBondContact O-CG 3.45Å; Y78-E82 PolarHBondContact O-N 3.47Å; E82-F84 PolarHBondContact O-N 2.91Å; E82-T85 PolarHBondContact O-N 3.43Å; E82-V86 HydrophobicContact CB-CB 4.37Å; E82-V86 HydrophobicContact CB-CG2 4.37Å; E82-V86 PolarHBondContact O-N 2.87Å; E82-Q87 PolarHBondContact O-N 3.48Å
83S84Confident85.8Confident51 Ų5195.8 Ų95.836%0.35746%0.458SS..Hα-helixtrans-61.7-29.1178.458.70000112.2V81V81-S83 PolarHBondContact O-N 2.93Å; V81-S83 VanDerWaalsContact O-N 3.15Å
84F80.9Confident85.1Confident127 Ų12795.3 Ų95.356%0.55746%0.462SS*.Hα-helixtrans-97.6-29.9179.9-59.2-78000113.3V81 E82 R88V81-F84 PolarHBondContact O-N 3.35Å; E82-F84 PolarHBondContact O-N 2.91Å; F84-R88 WeakPolarHBondContact O-CD 3.37Å
85T81.8Confident84.2Confident97 Ų97101.5 Ų101.560%0.59549%0.492SS*.Hα-helixtrans-108.8-25.5-169.357.70000114.6V81 E82V81-T85 HydrophobicContact CB-CG2 4.32Å; V81-T85 HydrophobicContact CG1-CG2 3.85Å; V81-T85 PolarHBondContact O-N 3.42Å; V81-T85 PolarHBondContact O-OG1 2.92Å; E82-T85 PolarHBondContact O-N 3.43Å
86V80.5Confident83.2Confident74 Ų74103.4 Ų103.445%0.44851%0.507SS..THydrogen-bonded Turntrans-114.8-45-174.7-177.70000111.4Y78 E82 R88Y78-V86 HydrophobicContact CE2-CG2 4.43Å; E82-V86 HydrophobicContact CB-CB 4.37Å; E82-V86 HydrophobicContact CB-CG2 4.37Å; E82-V86 PolarHBondContact O-N 2.87Å; V86-R88 VanDerWaalsContact C-N 3.26Å; V86-R88 PolarHBondContact O-N 3.35Å
87Q70.4Confident82.2Confident124 Ų124102.4 Ų102.458%0.57950%0.504SS*.SBendtrans-77.6-8-176.3-64.3177.90.800113.7E82 R89E82-Q87 PolarHBondContact O-N 3.48Å; Q87-R89 VanDerWaalsContact C-N 3.27Å; Q87-R89 PolarHBondContact O-N 3.36Å
88R60.2Low81.1Confident188 Ų188106.1 Ų106.171%0.70952%0.52SS*.  trans-75.281.8170.1-72.6-169.8175.8175.6-5.6110F84 V86F84-R88 WeakPolarHBondContact O-CD 3.37Å; V86-R88 VanDerWaalsContact C-N 3.26Å; V86-R88 PolarHBondContact O-N 3.35Å
89R54.9Low79.9Confident308 Ų308111.5 Ų111.5100%1.16255%0.551SS**  trans-120.60159.2-84.1-173.5173.6-173.1-0.9109.6Q87Q87-R89 VanDerWaalsContact C-N 3.27Å; Q87-R89 PolarHBondContact O-N 3.36Å

Retrieved 89 of 89 residues in 159.9 ms (Link to these results)

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