A0A090KQC9_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A090KQC9, 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
1R84Confident95.9Very high280 Ų28094.2 Ų94.2100%1.05743%0.43SS*.  0124.10177.4178179.6-179.31107.6H28R1-H28 PolarHBondContact O-CE1 3.06Å
2F91.1Very high95.8Very high109 Ų10992.1 Ų92.148%0.47842%0.419SS..  trans-77.1145.7176170.3-120.1000111.2E4 Y27 H28F2-E4 HydrophobicContact CE1-CB 4.02Å; F2-E4 HydrophobicContact CE2-CB 4.43Å; F2-E4 HydrophobicContact CZ-CB 3.62Å; F2-E4 HydrophobicContact CZ-CG 4.33Å; F2-Y27 HydrophobicContact CD2-CD2 4.11Å; F2-Y27 HydrophobicContact CD2-CE1 4.48Å; F2-Y27 AromaticContact CD2-CE2 3.43Å; F2-Y27 HydrophobicContact CD2-CE2 3.43Å; F2-Y27 VanDerWaalsContact CD2-CE2 3.43Å; F2-Y27 AromaticContact CD2-CZ 3.59Å; F2-Y27 AromaticContact CE2-CD2 3.18Å; F2-Y27 HydrophobicContact CE2-CD2 3.18Å; F2-Y27 HydrophobicContact CE2-CE1 4.4Å; F2-Y27 AromaticContact CE2-CE2 2.87Å; F2-Y27 HydrophobicContact CE2-CE2 2.87Å; F2-Y27 HydrophobicContact CE2-CG 4.05Å; F2-Y27 AromaticContact CE2-CZ 3.53Å; F2-Y27 AromaticContact CZ-CD2 3.8Å; F2-Y27 HydrophobicContact CZ-CD2 3.8Å; F2-Y27 AromaticContact CZ-CE2 3.6Å; F2-Y27 HydrophobicContact CZ-CE2 3.6Å; F2-H28 WeakPolarHBondContact CA-NE2 3.49Å; F2-H28 AromaticContact CD2-CD2 3.78Å; F2-H28 AromaticContact CD2-NE2 3.54Å
3L96.6Very high95.7Very high84 Ų8492.7 Ų92.744%0.4442%0.421SS..  trans-137.6124.9172.1-178.370.5000110.4H28L3-H28 PolarHBondContact O-N 3.15Å
4E96.8Very high95.3Very high112 Ų11296.1 Ų96.152%0.52345%0.445SS..EExtended strand (participates in β ladder)trans-110.2140.1168.1-165.1-174.5-166.200109.2F2 F26F2-E4 HydrophobicContact CE1-CB 4.02Å; F2-E4 HydrophobicContact CE2-CB 4.43Å; F2-E4 HydrophobicContact CZ-CB 3.62Å; F2-E4 HydrophobicContact CZ-CG 4.33Å; E4-F26 WeakPolarHBondContact CA-O 3.43Å
5Q98.2Very high94.8Very high83 Ų8391.9 Ų91.939%0.38844%0.437SS..EExtended strand (participates in β ladder)trans-136142171.4171174.529.200110.4K7 F26Q5-K7 HydrophobicContact CG-CG 4.22Å; Q5-F26 HydrophobicContact CB-CB 4.17Å; Q5-F26 HydrophobicContact CB-CD2 4.44Å; Q5-F26 HydrophobicContact CG-CD2 4.25Å; Q5-F26 PolarHBondContact N-O 2.95Å; Q5-F26 PolarHBondContact O-N 2.92Å
6V98.1Very high94.8Very high60 Ų6089.8 Ų89.836%0.36443%0.432SS..EExtended strand (participates in β ladder)trans-118.9139.6170.5-174.60000108.8R24 Y25V6-R24 CarbonylContact C-O 3.58Å; V6-R24 WeakPolarHBondContact CA-O 3.36Å; V6-Y25 HydrophobicContact CB-CD1 4.49Å; V6-Y25 HydrophobicContact CB-CE1 4.5Å; V6-Y25 HydrophobicContact CG1-CD1 4.2Å; V6-Y25 HydrophobicContact CG1-CE1 3.88Å; V6-Y25 HydrophobicContact CG2-CD1 3.63Å; V6-Y25 HydrophobicContact CG2-CE1 3.77Å
7K98.3Very high94.7Very high74 Ų7493.4 Ų93.432%0.32245%0.448SS..EExtended strand (participates in β ladder)trans-128.2124.2173.7-63-174.3-179.7178.90110.2Q5 E9 R24 F26Q5-K7 HydrophobicContact CG-CG 4.22Å; K7-E9 HydrophobicContact CB-CG 4.04Å; K7-E9 WeakPolarHBondContact CD-OE1 3.48Å; K7-R24 HydrophobicContact CB-CB 4.41Å; K7-R24 PolarHBondContact N-O 3.27Å; K7-R24 PolarHBondContact O-N 2.81Å; K7-F26 HydrophobicContact CB-CE2 4.18Å; K7-F26 HydrophobicContact CD-CE2 3.76Å; K7-F26 HydrophobicContact CD-CZ 4.08Å; K7-F26 HydrophobicContact CG-CD2 4.47Å; K7-F26 HydrophobicContact CG-CE2 3.82Å
8H97.9Very high94.8Very high92 Ų9296.1 Ų96.143%0.42645%0.453SS..EExtended strand (participates in β ladder)trans-104.3103.2167.2-53.7-54.2000107.8F21 L22 D23H8-F21 HydrophobicContact CB-CE2 4.17Å; H8-L22 CarbonylContact C-O 3.5Å; H8-L22 WeakPolarHBondContact CA-O 3.49Å; H8-D23 IonicContact CE1-OD1 2.95Å; H8-D23 PolarHBondContact CE1-OD1 3Å; H8-D23 IonicContact ND1-OD1 3.72Å; H8-D23 PolarHBondContact ND1-OD1 2.88Å
9E98.4Very high94.9Very high42 Ų4291.4 Ų91.420%0.19643%0.432CS..EExtended strand (participates in β ladder)trans-108.4139.2-174.3-51.8175.6-168.900110.3K7 H11 F21 L22 R24K7-E9 HydrophobicContact CB-CG 4.04Å; K7-E9 WeakPolarHBondContact CD-OE1 3.48Å; E9-H11 IonicContact OE2-CE1 2.71Å; E9-H11 IonicContact OE2-NE2 3.15Å; E9-H11 PolarHBondContact OE2-NE2 3.22Å; E9-F21 WeakPolarHBondContact O-CA 3.49Å; E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.03Å; E9-L22 PolarHBondContact O-N 2.86Å; E9-R24 IonicContact OE1-CZ 2.79Å; E9-R24 IonicContact OE1-NH1 2.62Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å; E9-R24 IonicContact OE2-NH1 3.04Å
10C98Very high95.1Very high34 Ų3490.2 Ų90.223%0.2342%0.423CS..EExtended strand (participates in β ladder)trans-120.3115.6171.9-64.20000108.4F12 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 3.56Å; C10-F12 WeakPolarHBondContact O-CD2 3.23Å; C10-F12 WeakPolarHBondContact O-CE2 3.4Å; C10-R20 WeakPolarHBondContact CA-O 3.36Å; C10-C74 HydrophobicContact CB-CB 3.63Å; C10-C74 WeakPolarHBondContact CB-SG 3.4Å; C10-C74 WeakPolarHBondContact SG-CA 3.43Å; C10-C74 WeakPolarHBondContact SG-CB 3.16Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.16Å
11H97.1Very high95.3Very high66 Ų6686.2 Ų86.231%0.30640%0.404SS..EExtended strand (participates in β ladder)trans-103.4118.6179.6-65.9-161.3000108.3E9 F13 V19 R20E9-H11 IonicContact OE2-CE1 2.71Å; E9-H11 IonicContact OE2-NE2 3.15Å; E9-H11 PolarHBondContact OE2-NE2 3.22Å; H11-F13 HydrophobicContact CB-CE2 4.04Å; H11-F13 HydrophobicContact CB-CZ 4.33Å; H11-V19 WeakPolarHBondContact O-CA 3.24Å; H11-R20 HydrophobicContact CB-CB 4.35Å; H11-R20 PolarHBondContact N-O 3.3Å; H11-R20 PolarHBondContact O-N 2.96Å
12F95.2Very high96Very high69 Ų6973.2 Ų73.230%0.30336%0.355SS..EExtended strand (participates in β ladder)trans-107.1129.3-173.7-63.3-83.8000110.1C10 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 3.56Å; C10-F12 WeakPolarHBondContact O-CD2 3.23Å; C10-F12 WeakPolarHBondContact O-CE2 3.4Å; F12-G15 WeakPolarHBondContact CB-O 3.22Å; F12-T16 HydrophobicContact CD1-CG2 4.36Å; F12-V19 HydrophobicContact CD1-CB 4.48Å; F12-V19 HydrophobicContact CD1-CG1 4.02Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; F12-V19 HydrophobicContact CZ-CG1 4.49Å; F12-C74 HydrophobicContact CE1-CB 4.2Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.39Å; F12-Y78 HydrophobicContact CB-CE2 4.36Å; F12-Y78 AromaticContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CE2 4.17Å; F12-Y78 HydrophobicContact CD1-CG 4.07Å; F12-Y78 AromaticContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CE2 4.31Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.82Å; F12-Y78 HydrophobicContact CE1-CG 3.82Å; F12-Y78 AromaticContact CE2-CD2 3.89Å; F12-Y78 HydrophobicContact CE2-CD2 3.89Å; F12-Y78 AromaticContact CG-CD2 3.77Å; F12-Y78 HydrophobicContact CG-CD2 3.77Å; F12-Y78 HydrophobicContact CG-CE2 4.03Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.16Å
13F94.2Very high96.3Very high100 Ų10068 Ų6844%0.43933%0.333SS..EExtended strand (participates in β ladder)trans-122.7129.5177-56.3-88000109.4H11 G15 R18H11-F13 HydrophobicContact CB-CE2 4.04Å; H11-F13 HydrophobicContact CB-CZ 4.33Å; F13-G15 PolarHBondContact O-N 2.87Å; F13-R18 HydrophobicContact CB-CB 4.25Å; F13-R18 HydrophobicContact CD2-CB 4.5Å; F13-R18 HydrophobicContact CD2-CG 4.28Å; F13-R18 PolarHBondContact N-O 3.49Å; F13-R18 PolarHBondContact O-N 2.95Å
14N91.1Very high96.4Very high141 Ų14166.4 Ų66.475%0.75432%0.321SS*.THydrogen-bonded Turntrans4956.8-175.3-63.3-15.5000112.2T16 E17N14-T16 PolarHBondContact O-N 3.36Å; N14-E17 HydrophobicContact CB-CB 4.37Å; N14-E17 WeakPolarHBondContact CB-OE2 3.32Å
15G87.9Confident96.5Very high32 Ų3262.4 Ų62.433%0.3330%0.301SS..THydrogen-bonded Turntrans71.1-122.8-171.100000110.6F12 F13F12-G15 WeakPolarHBondContact CB-O 3.22Å; F13-G15 PolarHBondContact O-N 2.87Å
16T93.5Very high96.5Very high59 Ų5959.1 Ų59.136%0.36229%0.285SS..THydrogen-bonded Turntrans-107.812-179.1600000114F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.36Å; N14-T16 PolarHBondContact O-N 3.36Å; T16-R75 HydrophobicContact CG2-CG 4.48Å; T16-R75 PolarHBondContact O-NE 2.98Å; T16-Y78 HydrophobicContact CG2-CD1 3.34Å; T16-Y78 HydrophobicContact CG2-CE1 3.78Å; T16-Y78 HydrophobicContact CG2-CG 3.8Å
17E92.9Very high96.5Very high150 Ų15061 Ų6170%0.70129%0.287SS*.THydrogen-bonded Turntrans-58.1-52.4179.3-174-176.3179.800110.3N14N14-E17 HydrophobicContact CB-CB 4.37Å; N14-E17 WeakPolarHBondContact CB-OE2 3.32Å
18R96.4Very high96.3Very high143 Ų14361.9 Ų61.954%0.5429%0.292SS..EExtended strand (participates in β ladder)trans-120.8126.2170.2-177.2179.3177.5-174.5-1.2110F13 D38F13-R18 HydrophobicContact CB-CB 4.25Å; F13-R18 HydrophobicContact CD2-CB 4.5Å; F13-R18 HydrophobicContact CD2-CG 4.28Å; F13-R18 PolarHBondContact N-O 3.49Å; F13-R18 PolarHBondContact O-N 2.95Å; R18-D38 IonicContact CZ-OD2 3.97Å; R18-D38 IonicContact NH2-OD2 2.89Å; R18-D38 PolarHBondContact NH2-OD2 3.01Å
19V97.9Very high96.2Very high7 Ų765.1 Ų65.14%0.04231%0.307CS..EExtended strand (participates in β ladder)trans-128.8131.4-179.8-176.40000108.4H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.24Å; F12-V19 HydrophobicContact CD1-CB 4.48Å; F12-V19 HydrophobicContact CD1-CG1 4.02Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; F12-V19 HydrophobicContact CZ-CG1 4.49Å; V19-V70 HydrophobicContact CB-CG1 3.73Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-V70 WeakPolarHBondContact O-CG1 3.44Å; V19-C74 HydrophobicContact CG1-CB 3.5Å; V19-R75 HydrophobicContact CG2-CG 3.91Å
20R98.3Very high96.2Very high67 Ų6768.9 Ų68.925%0.25332%0.324SS..EExtended strand (participates in β ladder)trans-119128.7176.4-179177174.8-150.8-2.3109.7C10 H11 L22 D36 S37C10-R20 WeakPolarHBondContact CA-O 3.36Å; H11-R20 HydrophobicContact CB-CB 4.35Å; H11-R20 PolarHBondContact N-O 3.3Å; H11-R20 PolarHBondContact O-N 2.96Å; R20-L22 HydrophobicContact CG-CD2 4.45Å; R20-D36 IonicContact CZ-OD1 3.92Å; R20-D36 IonicContact CZ-OD2 2.92Å; R20-D36 IonicContact NE-OD1 3.82Å; R20-D36 PolarHBondContact NE-OD1 2.9Å; R20-D36 IonicContact NE-OD2 3.71Å; R20-D36 PolarHBondContact NE-OD2 2.91Å; R20-D36 IonicContact NH2-OD1 2.63Å; R20-D36 IonicContact NH2-OD2 3.67Å; R20-D36 PolarHBondContact NH2-OD2 3.43Å; R20-S37 WeakPolarHBondContact CA-OG 3.33Å
21F98.7Very high96.2Very high6 Ų668.4 Ų68.43%0.02632%0.319CS..EExtended strand (participates in β ladder)trans-104.2132.3176.6174.4-109.2000110.1H8 E9 D23 F35 S37 A69 V70 Y73H8-F21 HydrophobicContact CB-CE2 4.17Å; E9-F21 WeakPolarHBondContact O-CA 3.49Å; F21-D23 HydrophobicContact CE1-CB 3.94Å; F21-D23 HydrophobicContact CZ-CB 4.01Å; F21-F35 AromaticContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CE1 4.06Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; F21-S37 PolarHBondContact N-OG 3.44Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 3.17Å; F21-A69 HydrophobicContact CD1-CB 3.63Å; F21-A69 HydrophobicContact CD2-CB 4.25Å; F21-A69 HydrophobicContact CE1-CB 3.65Å; F21-A69 HydrophobicContact CE2-CB 4.27Å; F21-A69 HydrophobicContact CG-CB 3.93Å; F21-A69 HydrophobicContact CZ-CB 3.98Å; F21-V70 HydrophobicContact CB-CG2 4.02Å; F21-Y73 HydrophobicContact CD2-CD1 4.42Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 HydrophobicContact CE2-CE1 4.45Å
22L98.7Very high96.3Very high8 Ų866.5 Ų66.54%0.04231%0.309CS..EExtended strand (participates in β ladder)trans-123.5130174.5-56.6167.4000109.7H8 E9 R20 R24 F35 D36H8-L22 CarbonylContact C-O 3.5Å; H8-L22 WeakPolarHBondContact CA-O 3.49Å; E9-L22 HydrophobicContact CB-CB 4.22Å; E9-L22 PolarHBondContact N-O 3.03Å; E9-L22 PolarHBondContact O-N 2.86Å; R20-L22 HydrophobicContact CG-CD2 4.45Å; L22-R24 HydrophobicContact CB-CG 4.07Å; L22-F35 WeakPolarHBondContact CA-O 3.41Å; L22-D36 HydrophobicContact CD2-CB 3.88Å
23D98.6Very high96.4Very high0 Ų063.2 Ų63.20%030%0.295CS..EExtended strand (participates in β ladder)trans-115.5108.1169.9-175.724000108.3H8 F21 Y25 R34 F35 Y42 R66H8-D23 IonicContact CE1-OD1 2.95Å; H8-D23 PolarHBondContact CE1-OD1 3Å; H8-D23 IonicContact ND1-OD1 3.72Å; H8-D23 PolarHBondContact ND1-OD1 2.88Å; F21-D23 HydrophobicContact CE1-CB 3.94Å; F21-D23 HydrophobicContact CZ-CB 4.01Å; D23-Y25 VanDerWaalsContact CG-CE2 3.49Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.36Å; D23-Y25 PolarHBondContact OD1-OH 3Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.5Å; D23-Y25 PolarHBondContact OD2-OH 3.22Å; D23-R34 CarbonylContact O-C 3.51Å; D23-R34 VanDerWaalsContact O-CA 3.25Å; D23-R34 WeakPolarHBondContact O-CA 3.37Å; D23-F35 HydrophobicContact CB-CB 4.06Å; D23-F35 PolarHBondContact N-O 2.79Å; D23-F35 PolarHBondContact O-N 3.17Å; D23-Y42 PolarHBondContact OD2-OH 2.84Å; D23-R66 IonicContact OD2-NE 3.37Å; D23-R66 PolarHBondContact OD2-NE 3.14Å
24R98.7Very high96.7Very high50 Ų5062.1 Ų62.119%0.18929%0.288CS..EExtended strand (participates in β ladder)trans-124.2134.1-166.1-58.1173.269.4-164.95.1111.1V6 K7 E9 L22 F26 E31 R34V6-R24 CarbonylContact C-O 3.58Å; V6-R24 WeakPolarHBondContact CA-O 3.36Å; K7-R24 HydrophobicContact CB-CB 4.41Å; K7-R24 PolarHBondContact N-O 3.27Å; K7-R24 PolarHBondContact O-N 2.81Å; E9-R24 IonicContact OE1-CZ 2.79Å; E9-R24 IonicContact OE1-NH1 2.62Å; E9-R24 PolarHBondContact OE1-NH1 3.36Å; E9-R24 IonicContact OE2-NH1 3.04Å; L22-R24 HydrophobicContact CB-CG 4.07Å; R24-F26 HydrophobicContact CB-CD2 4.5Å; R24-F26 HydrophobicContact CB-CE2 3.57Å; R24-F26 HydrophobicContact CB-CZ 3.94Å; R24-E31 WeakPolarHBondContact CG-OE1 3.44Å; R24-E31 IonicContact CZ-OE1 3.37Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.31Å; R24-E31 IonicContact NE-OE1 3.37Å; R24-E31 PolarHBondContact NE-OE1 3.31Å; R24-E31 IonicContact NE-OE2 2.76Å; R24-E31 PolarHBondContact NE-OE2 2.84Å; R24-E31 IonicContact NH2-OE1 2.89Å; R24-E31 IonicContact NH2-OE2 3.7Å; R24-E31 PolarHBondContact NH2-OE2 3.15Å; R24-R34 HydrophobicContact CG-CB 4.35Å; R24-R34 HydrophobicContact CG-CG 3.89Å
25Y98.5Very high97Very high28 Ų2855.4 Ų55.411%0.1125%0.252CS..EExtended strand (participates in β ladder)trans-119.9135-178.4-59.5-106.8000110.3V6 D23 E31 Y32 V33 Y42 W56V6-Y25 HydrophobicContact CB-CD1 4.49Å; V6-Y25 HydrophobicContact CB-CE1 4.5Å; V6-Y25 HydrophobicContact CG1-CD1 4.2Å; V6-Y25 HydrophobicContact CG1-CE1 3.88Å; V6-Y25 HydrophobicContact CG2-CD1 3.63Å; V6-Y25 HydrophobicContact CG2-CE1 3.77Å; D23-Y25 VanDerWaalsContact CG-CE2 3.49Å; D23-Y25 WeakPolarHBondContact OD1-CE2 3.36Å; D23-Y25 PolarHBondContact OD1-OH 3Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.5Å; D23-Y25 PolarHBondContact OD2-OH 3.22Å; Y25-E31 WeakPolarHBondContact O-CA 3.37Å; Y25-Y32 VanDerWaalsContact C-CE1 3.47Å; Y25-Y32 VanDerWaalsContact CB-CE1 3.45Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.47Å; Y25-Y32 WeakPolarHBondContact CB-OH 3.33Å; Y25-Y32 VanDerWaalsContact O-CD1 3.23Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.23Å; Y25-Y32 PolarHBondContact O-N 3.19Å; Y25-V33 HydrophobicContact CD2-CG1 3.81Å; Y25-V33 HydrophobicContact CG-CG1 3.94Å; Y25-V33 PolarHBondContact N-O 3Å; Y25-Y42 HydrophobicContact CE2-CE1 4.07Å; Y25-W56 AromaticContact CD1-CH2 3.87Å; Y25-W56 HydrophobicContact CD1-CH2 3.87Å; Y25-W56 AromaticContact CD2-CH2 3.85Å; Y25-W56 HydrophobicContact CD2-CH2 3.85Å; Y25-W56 AromaticContact CD2-CZ3 3.79Å; Y25-W56 HydrophobicContact CD2-CZ3 3.79Å; Y25-W56 AromaticContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CZ2 4.37Å; Y25-W56 HydrophobicContact CE1-CZ3 4.45Å; Y25-W56 AromaticContact CE2-CH2 3.67Å; Y25-W56 HydrophobicContact CE2-CH2 3.67Å; Y25-W56 AromaticContact CE2-CZ3 3.61Å; Y25-W56 HydrophobicContact CE2-CZ3 3.61Å; Y25-W56 AromaticContact CG-CH2 3.99Å; Y25-W56 HydrophobicContact CG-CH2 3.99Å; Y25-W56 HydrophobicContact CG-CZ3 4.34Å; Y25-W56 AromaticContact CZ-CH2 3.59Å; Y25-W56 AromaticContact CZ-CZ3 3.98Å
26F98.5Very high97.5Very high14 Ų1454.7 Ų54.76%0.06124%0.24CC..EExtended strand (participates in β ladder)trans-127.2133.8-173.4-56.8-101.1000111.3E4 Q5 K7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.43Å; Q5-F26 HydrophobicContact CB-CB 4.17Å; Q5-F26 HydrophobicContact CB-CD2 4.44Å; Q5-F26 HydrophobicContact CG-CD2 4.25Å; Q5-F26 PolarHBondContact N-O 2.95Å; Q5-F26 PolarHBondContact O-N 2.92Å; K7-F26 HydrophobicContact CB-CE2 4.18Å; K7-F26 HydrophobicContact CD-CE2 3.76Å; K7-F26 HydrophobicContact CD-CZ 4.08Å; K7-F26 HydrophobicContact CG-CD2 4.47Å; K7-F26 HydrophobicContact CG-CE2 3.82Å; R24-F26 HydrophobicContact CB-CD2 4.5Å; R24-F26 HydrophobicContact CB-CE2 3.57Å; R24-F26 HydrophobicContact CB-CZ 3.94Å; F26-E30 CarbonylContact C-O 3.55Å; F26-E30 WeakPolarHBondContact CA-O 3.38Å; F26-E31 HydrophobicContact CD1-CB 3.73Å; F26-E31 HydrophobicContact CD1-CG 4.41Å; F26-E31 HydrophobicContact CE1-CB 3.58Å; F26-E31 HydrophobicContact CE1-CG 4.07Å; F26-E31 HydrophobicContact CZ-CB 4.31Å; F26-E31 HydrophobicContact CZ-CG 4.3Å
27Y97.1Very high97.8Very high100 Ų10053 Ų5339%0.39223%0.231SC..EExtended strand (participates in β ladder)trans-113.1116.1171.3-171.8-89.8000107.1F2 Q29 E30 L48F2-Y27 HydrophobicContact CD2-CD2 4.11Å; F2-Y27 HydrophobicContact CD2-CE1 4.48Å; F2-Y27 AromaticContact CD2-CE2 3.43Å; F2-Y27 HydrophobicContact CD2-CE2 3.43Å; F2-Y27 VanDerWaalsContact CD2-CE2 3.43Å; F2-Y27 AromaticContact CD2-CZ 3.59Å; F2-Y27 AromaticContact CE2-CD2 3.18Å; F2-Y27 HydrophobicContact CE2-CD2 3.18Å; F2-Y27 HydrophobicContact CE2-CE1 4.4Å; F2-Y27 AromaticContact CE2-CE2 2.87Å; F2-Y27 HydrophobicContact CE2-CE2 2.87Å; F2-Y27 HydrophobicContact CE2-CG 4.05Å; F2-Y27 AromaticContact CE2-CZ 3.53Å; F2-Y27 AromaticContact CZ-CD2 3.8Å; F2-Y27 HydrophobicContact CZ-CD2 3.8Å; F2-Y27 AromaticContact CZ-CE2 3.6Å; F2-Y27 HydrophobicContact CZ-CE2 3.6Å; Y27-Q29 VanDerWaalsContact C-N 3.28Å; Y27-Q29 PolarHBondContact O-N 2.84Å; Y27-E30 PolarHBondContact N-O 2.64Å; Y27-E30 WeakPolarHBondContact O-CB 3.39Å; Y27-E30 PolarHBondContact O-N 3.34Å; Y27-L48 HydrophobicContact CD1-CD2 4.27Å; Y27-L48 HydrophobicContact CD2-CD2 4.35Å; Y27-L48 HydrophobicContact CG-CD2 3.96Å
28H95.2Very high98Very high92 Ų9249.8 Ų49.843%0.42622%0.219SC..THydrogen-bonded Turntrans5242-177.5-76.4-94.9000114.7R1 F2 L3 E30R1-H28 PolarHBondContact O-CE1 3.06Å; F2-H28 WeakPolarHBondContact CA-NE2 3.49Å; F2-H28 AromaticContact CD2-CD2 3.78Å; F2-H28 AromaticContact CD2-NE2 3.54Å; L3-H28 PolarHBondContact O-N 3.15Å; H28-E30 PolarHBondContact O-N 3.37Å
29Q95.1Very high98.1Very high159 Ų15947 Ų4774%0.74322%0.217SC*.THydrogen-bonded Turntrans72.2-3.5-177.3-47.2173.47.200115.1Y27Y27-Q29 VanDerWaalsContact C-N 3.28Å; Y27-Q29 PolarHBondContact O-N 2.84Å
30E97.9Very high98.1Very high121 Ų12147.1 Ų47.157%0.56522%0.22SC*.EExtended strand (participates in β ladder)trans-89.2120.5172.2-171.3174.8-169.500109.9F26 Y27 H28 Y32 T46F26-E30 CarbonylContact C-O 3.55Å; F26-E30 WeakPolarHBondContact CA-O 3.38Å; Y27-E30 PolarHBondContact N-O 2.64Å; Y27-E30 WeakPolarHBondContact O-CB 3.39Å; Y27-E30 PolarHBondContact O-N 3.34Å; H28-E30 PolarHBondContact O-N 3.37Å; E30-Y32 PolarHBondContact O-N 2.76Å; E30-T46 HydrophobicContact CG-CG2 4.01Å; E30-T46 VanDerWaalsContact OE1-CG2 3.32Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.47Å
31E98.6Very high98.1Very high24 Ų2446.5 Ų46.511%0.11222%0.22CC..EExtended strand (participates in β ladder)trans-68.9121.5174.6-172.5178.5-172.300109R24 Y25 F26 R34 V45 T46R24-E31 WeakPolarHBondContact CG-OE1 3.44Å; R24-E31 IonicContact CZ-OE1 3.37Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 VanDerWaalsContact NE-CD 3.31Å; R24-E31 IonicContact NE-OE1 3.37Å; R24-E31 PolarHBondContact NE-OE1 3.31Å; R24-E31 IonicContact NE-OE2 2.76Å; R24-E31 PolarHBondContact NE-OE2 2.84Å; R24-E31 IonicContact NH2-OE1 2.89Å; R24-E31 IonicContact NH2-OE2 3.7Å; R24-E31 PolarHBondContact NH2-OE2 3.15Å; Y25-E31 WeakPolarHBondContact O-CA 3.37Å; F26-E31 HydrophobicContact CD1-CB 3.73Å; F26-E31 HydrophobicContact CD1-CG 4.41Å; F26-E31 HydrophobicContact CE1-CB 3.58Å; F26-E31 HydrophobicContact CE1-CG 4.07Å; F26-E31 HydrophobicContact CZ-CB 4.31Å; F26-E31 HydrophobicContact CZ-CG 4.3Å; E31-R34 WeakPolarHBondContact OE1-CB 3.19Å; E31-R34 WeakPolarHBondContact OE1-CD 3.42Å; E31-R34 IonicContact OE1-CZ 2.64Å; E31-R34 IonicContact OE1-NE 3.78Å; E31-R34 IonicContact OE1-NH1 3.71Å; E31-R34 PolarHBondContact OE1-NH1 3.29Å; E31-R34 IonicContact OE2-NH1 3.22Å; E31-R34 PolarHBondContact OE2-NH1 3.06Å; E31-V45 HydrophobicContact CB-CG1 4.36Å; E31-V45 HydrophobicContact CG-CB 4.34Å; E31-V45 HydrophobicContact CG-CG1 4.46Å; E31-V45 HydrophobicContact CG-CG2 3.95Å; E31-V45 WeakPolarHBondContact O-CB 3.36Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; E31-T46 WeakPolarHBondContact O-CG2 3.43Å
32Y98.6Very high98.1Very high26 Ų2646.3 Ų46.310%0.10222%0.219CC..EExtended strand (participates in β ladder)trans-108.2-28.4-177.668.5-86.7000113.1Y25 E30 V45 T46 L48 G49Y25-Y32 VanDerWaalsContact C-CE1 3.47Å; Y25-Y32 VanDerWaalsContact CB-CE1 3.45Å; Y25-Y32 VanDerWaalsContact CB-CZ 3.47Å; Y25-Y32 WeakPolarHBondContact CB-OH 3.33Å; Y25-Y32 VanDerWaalsContact O-CD1 3.23Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.23Å; Y25-Y32 PolarHBondContact O-N 3.19Å; E30-Y32 PolarHBondContact O-N 2.76Å; Y32-V45 PolarHBondContact O-N 3.37Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.16Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.31Å; Y32-T46 PolarHBondContact O-N 2.65Å; Y32-L48 HydrophobicContact CD2-CG 4.43Å; Y32-L48 HydrophobicContact CG-CD2 4.24Å; Y32-G49 WeakPolarHBondContact O-CA 3.4Å
33V98.8Very high98.1Very high0 Ų053 Ų530%024%0.244CC..EExtended strand (participates in β ladder)trans-148.7146.4176.363.60000111.1Y25 Y42 R43 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.81Å; Y25-V33 HydrophobicContact CG-CG1 3.94Å; Y25-V33 PolarHBondContact N-O 3Å; V33-Y42 HydrophobicContact CG2-CD1 4.13Å; V33-R43 WeakPolarHBondContact CA-O 3.42Å; V33-A53 HydrophobicContact CG2-CB 4.02Å; V33-W56 HydrophobicContact CB-CZ3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 4.01Å; V33-W56 HydrophobicContact CG1-CZ3 3.55Å; V33-W56 HydrophobicContact CG2-CE3 4.28Å; V33-W56 HydrophobicContact CG2-CZ3 4.03Å
34R98.8Very high98.1Very high78 Ų7855.1 Ų55.129%0.29426%0.261SS..EExtended strand (participates in β ladder)trans-143.6138.7179.8172172.464.9-136.76.9112.5D23 R24 E31 Y42 R43 V45D23-R34 CarbonylContact O-C 3.51Å; D23-R34 VanDerWaalsContact O-CA 3.25Å; D23-R34 WeakPolarHBondContact O-CA 3.37Å; R24-R34 HydrophobicContact CG-CB 4.35Å; R24-R34 HydrophobicContact CG-CG 3.89Å; E31-R34 WeakPolarHBondContact OE1-CB 3.19Å; E31-R34 WeakPolarHBondContact OE1-CD 3.42Å; E31-R34 IonicContact OE1-CZ 2.64Å; E31-R34 IonicContact OE1-NE 3.78Å; E31-R34 IonicContact OE1-NH1 3.71Å; E31-R34 PolarHBondContact OE1-NH1 3.29Å; E31-R34 IonicContact OE2-NH1 3.22Å; E31-R34 PolarHBondContact OE2-NH1 3.06Å; R34-Y42 CarbonylContact O-C 3.57Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; R34-R43 PolarHBondContact N-O 3.3Å; R34-R43 PolarHBondContact O-N 2.83Å; R34-V45 HydrophobicContact CB-CG2 4.23Å
35F98.8Very high98.1Very high0 Ų055.9 Ų55.90%027%0.271CS..EExtended strand (participates in β ladder)trans-95.1139.4155178.6-85.7000109.9F21 L22 D23 G40 E41 Y42 L63 R66 R67F21-F35 AromaticContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CD1 4Å; F21-F35 HydrophobicContact CD1-CE1 4.06Å; F21-F35 HydrophobicContact CE1-CD1 4.21Å; L22-F35 WeakPolarHBondContact CA-O 3.41Å; D23-F35 HydrophobicContact CB-CB 4.06Å; D23-F35 PolarHBondContact N-O 2.79Å; D23-F35 PolarHBondContact O-N 3.17Å; F35-G40 VanDerWaalsContact CE2-C 3.4Å; F35-E41 VanDerWaalsContact CD2-C 3.48Å; F35-Y42 HydrophobicContact CB-CD1 3.58Å; F35-Y42 HydrophobicContact CB-CD2 4.23Å; F35-Y42 HydrophobicContact CB-CE1 3.45Å; F35-Y42 VanDerWaalsContact CB-CE1 3.45Å; F35-Y42 HydrophobicContact CB-CE2 4.11Å; F35-Y42 HydrophobicContact CB-CG 3.98Å; F35-Y42 HydrophobicContact CD2-CD2 4.03Å; F35-Y42 HydrophobicContact CD2-CE2 4.06Å; F35-Y42 HydrophobicContact CD2-CG 4.42Å; F35-Y42 HydrophobicContact CG-CE2 4.45Å; F35-L63 HydrophobicContact CD2-CD2 4.32Å; F35-L63 HydrophobicContact CE2-CD2 4.11Å; F35-R66 HydrophobicContact CD1-CB 4.07Å; F35-R66 HydrophobicContact CD2-CB 3.9Å; F35-R66 HydrophobicContact CE1-CB 3.85Å; F35-R66 WeakPolarHBondContact CE1-O 3.35Å; F35-R66 HydrophobicContact CE2-CB 3.66Å; F35-R66 HydrophobicContact CG-CB 4.1Å; F35-R66 HydrophobicContact CZ-CB 3.66Å; F35-R67 HydrophobicContact CE2-CG 4.32Å; F35-R67 HydrophobicContact CZ-CG 3.88Å
36D98.7Very high98.1Very high16 Ų1656 Ų569%0.08628%0.275CS..EExtended strand (participates in β ladder)trans-130.5123.2175.7-175.8-11.4000108.7R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.92Å; R20-D36 IonicContact CZ-OD2 2.92Å; R20-D36 IonicContact NE-OD1 3.82Å; R20-D36 PolarHBondContact NE-OD1 2.9Å; R20-D36 IonicContact NE-OD2 3.71Å; R20-D36 PolarHBondContact NE-OD2 2.91Å; R20-D36 IonicContact NH2-OD1 2.63Å; R20-D36 IonicContact NH2-OD2 3.67Å; R20-D36 PolarHBondContact NH2-OD2 3.43Å; L22-D36 HydrophobicContact CD2-CB 3.88Å; D36-D38 PolarHBondContact O-N 2.95Å; D36-D38 PolarHBondContact OD1-N 2.93Å; D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.99Å; D36-V39 CarbonylContact O-C 3.52Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 3.22Å; D36-G40 PolarHBondContact O-N 2.69Å
37S98.5Very high98.1Very high25 Ų2561.7 Ų61.718%0.17530%0.302CS..THydrogen-bonded Turntrans-61-27.7-17961.20000113.4R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.33Å; F21-S37 PolarHBondContact N-OG 3.44Å; F21-S37 PolarHBondContact O-N 3.32Å; F21-S37 PolarHBondContact O-OG 3.17Å; S37-V39 PolarHBondContact O-N 3.12Å; S37-V70 VanDerWaalsContact CB-CG2 3.43Å
38D98.1Very high98.1Very high82 Ų8261.7 Ų61.744%0.43931%0.308SS..THydrogen-bonded Turntrans-71.8-19.2177-73.711.3000111.4R18 D36R18-D38 IonicContact CZ-OD2 3.97Å; R18-D38 IonicContact NH2-OD2 2.89Å; R18-D38 PolarHBondContact NH2-OD2 3.01Å; D36-D38 PolarHBondContact O-N 2.95Å; D36-D38 PolarHBondContact OD1-N 2.93Å
39V98.4Very high98.2Very high84 Ų8457.3 Ų57.351%0.50929%0.288SS..THydrogen-bonded Turntrans-100.7-38.2176.2-175.80000111.6D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 3.99Å; D36-V39 CarbonylContact O-C 3.52Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 3.22Å; S37-V39 PolarHBondContact O-N 3.12Å; V39-E41 HydrophobicContact CG1-CG 4.07Å
40G98.3Very high98.4Very high10 Ų1055.3 Ų55.310%0.10327%0.274CS..THydrogen-bonded Turntrans84.914.1176.200000115.6F35 D36 R67F35-G40 VanDerWaalsContact CE2-C 3.4Å; D36-G40 PolarHBondContact O-N 2.69Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 2.89Å; G40-R67 PolarHBondContact O-NH2 3.02Å
41E98.6Very high98.4Very high54 Ų5453.6 Ų53.625%0.25227%0.273SS..EExtended strand (participates in β ladder)trans-156.6167.717762.7-178-16400112.2F35 V39 R43 L63F35-E41 VanDerWaalsContact CD2-C 3.48Å; V39-E41 HydrophobicContact CG1-CG 4.07Å; E41-R43 IonicContact OE1-CZ 2.95Å; E41-R43 IonicContact OE1-NE 3.74Å; E41-R43 PolarHBondContact OE1-NE 2.77Å; E41-R43 IonicContact OE1-NH2 3.73Å; E41-R43 PolarHBondContact OE1-NH2 2.94Å; E41-L63 HydrophobicContact CB-CD2 4.19Å
42Y98.7Very high98.4Very high2 Ų254 Ų541%0.00828%0.278CS..EExtended strand (participates in β ladder)trans-77.2135174.4-72.9-87.8000111D23 Y25 V33 R34 F35 W56 N57 L62 L63 R66D23-Y42 PolarHBondContact OD2-OH 2.84Å; Y25-Y42 HydrophobicContact CE2-CE1 4.07Å; V33-Y42 HydrophobicContact CG2-CD1 4.13Å; R34-Y42 CarbonylContact O-C 3.57Å; R34-Y42 VanDerWaalsContact O-CA 3.31Å; R34-Y42 WeakPolarHBondContact O-CA 3.47Å; F35-Y42 HydrophobicContact CB-CD1 3.58Å; F35-Y42 HydrophobicContact CB-CD2 4.23Å; F35-Y42 HydrophobicContact CB-CE1 3.45Å; F35-Y42 VanDerWaalsContact CB-CE1 3.45Å; F35-Y42 HydrophobicContact CB-CE2 4.11Å; F35-Y42 HydrophobicContact CB-CG 3.98Å; F35-Y42 HydrophobicContact CD2-CD2 4.03Å; F35-Y42 HydrophobicContact CD2-CE2 4.06Å; F35-Y42 HydrophobicContact CD2-CG 4.42Å; F35-Y42 HydrophobicContact CG-CE2 4.45Å; Y42-W56 HydrophobicContact CD1-CD2 4.5Å; Y42-W56 AromaticContact CD1-CE3 3.37Å; Y42-W56 HydrophobicContact CD1-CE3 3.37Å; Y42-W56 AromaticContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD2-CB 3.65Å; Y42-W56 HydrophobicContact CD2-CE3 4.15Å; Y42-W56 HydrophobicContact CE1-CD2 4.42Å; Y42-W56 AromaticContact CE1-CE3 3.43Å; Y42-W56 HydrophobicContact CE1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.43Å; Y42-W56 AromaticContact CE1-CZ3 3.65Å; Y42-W56 HydrophobicContact CE1-CZ3 3.65Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CE2-CE3 4.21Å; Y42-W56 HydrophobicContact CG-CB 4.15Å; Y42-W56 AromaticContact CG-CE3 3.74Å; Y42-W56 HydrophobicContact CG-CE3 3.74Å; Y42-W56 AromaticContact CZ-CE3 3.87Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.32Å; Y42-N57 PolarHBondContact N-OD1 3.32Å; Y42-N57 PolarHBondContact O-ND2 3.35Å; Y42-L62 HydrophobicContact CE2-CD2 4.42Å; Y42-L63 HydrophobicContact CD2-CD2 4.09Å; Y42-R66 HydrophobicContact CE2-CG 4.11Å; Y42-R66 WeakPolarHBondContact OH-CD 3.48Å; Y42-R66 WeakPolarHBondContact OH-CG 3.23Å; Y42-R66 PolarHBondContact OH-NE 3.2Å
43R98.8Very high98.4Very high149 Ų14953.1 Ų53.156%0.56228%0.276SS*.EExtended strand (participates in β ladder)trans-125.2132.4173.7-69.1-66.7-177.3146.7-4.1109.7V33 R34 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.42Å; R34-R43 PolarHBondContact N-O 3.3Å; R34-R43 PolarHBondContact O-N 2.83Å; E41-R43 IonicContact OE1-CZ 2.95Å; E41-R43 IonicContact OE1-NE 3.74Å; E41-R43 PolarHBondContact OE1-NE 2.77Å; E41-R43 IonicContact OE1-NH2 3.73Å; E41-R43 PolarHBondContact OE1-NH2 2.94Å; R43-V45 PolarHBondContact O-N 3.24Å
44A98.5Very high98.4Very high43 Ų4359 Ų5936%0.35530%0.304SS..EExtended strand (participates in β ladder)trans-66.6128.4169.600000109R50 A53A44-R50 HydrophobicContact CB-CB 4.35Å; A44-A53 HydrophobicContact CB-CB 4.3Å
45V98.3Very high98.4Very high67 Ų6762.1 Ų62.141%0.40632%0.317SS..SBendtrans-89.7-32.1174178.60000109.8E31 Y32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.36Å; E31-V45 HydrophobicContact CG-CB 4.34Å; E31-V45 HydrophobicContact CG-CG1 4.46Å; E31-V45 HydrophobicContact CG-CG2 3.95Å; E31-V45 WeakPolarHBondContact O-CB 3.36Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; Y32-V45 PolarHBondContact O-N 3.37Å; R34-V45 HydrophobicContact CB-CG2 4.23Å; R43-V45 PolarHBondContact O-N 3.24Å
46T98.2Very high98.4Very high31 Ų3164.3 Ų64.319%0.1933%0.325CS..SBendtrans-129.4166.8172.769.50000110E30 E31 Y32 L48 G49E30-T46 HydrophobicContact CG-CG2 4.01Å; E30-T46 VanDerWaalsContact OE1-CG2 3.32Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.47Å; E31-T46 WeakPolarHBondContact O-CG2 3.43Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.16Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.31Å; Y32-T46 PolarHBondContact O-N 2.65Å; T46-L48 PolarHBondContact O-N 2.85Å; T46-L48 VanDerWaalsContact O-N 3.15Å; T46-G49 PolarHBondContact O-N 2.93Å
47E97.6Very high98.4Very high133 Ų13365 Ų6562%0.62133%0.329SS*.G310 helixtrans-55.1-33.7178.6-68-63.7112.800112.8G49 R50E47-G49 PolarHBondContact O-N 3.37Å; E47-R50 WeakPolarHBondContact O-CB 3.39Å; E47-R50 PolarHBondContact O-N 3.46Å; E47-R50 IonicContact OE1-CZ 3.29Å; E47-R50 IonicContact OE1-NH2 3.46Å; E47-R50 PolarHBondContact OE1-NH2 2.95Å; E47-R50 IonicContact OE2-CZ 3.7Å; E47-R50 IonicContact OE2-NH1 2.79Å; E47-R50 PolarHBondContact OE2-NH1 3.29Å; E47-R50 IonicContact OE2-NH2 3.37Å; E47-R50 PolarHBondContact OE2-NH2 2.92Å
48L97.1Very high98.4Very high100 Ų10067.6 Ų67.652%0.52435%0.347SS..G310 helixtrans-57.9-32.8177.7-17866.3000112.5Y27 Y32 T46 P51Y27-L48 HydrophobicContact CD1-CD2 4.27Å; Y27-L48 HydrophobicContact CD2-CD2 4.35Å; Y27-L48 HydrophobicContact CG-CD2 3.96Å; Y32-L48 HydrophobicContact CD2-CG 4.43Å; Y32-L48 HydrophobicContact CG-CD2 4.24Å; T46-L48 PolarHBondContact O-N 2.85Å; T46-L48 VanDerWaalsContact O-N 3.15Å; L48-P51 WeakPolarHBondContact O-CD 3.43Å
49G98.4Very high98.4Very high0 Ų067 Ų670%034%0.341CS..G310 helixtrans-84.4-8.1-17800000115.8Y32 T46 E47 S52 A53Y32-G49 WeakPolarHBondContact O-CA 3.4Å; T46-G49 PolarHBondContact O-N 2.93Å; E47-G49 PolarHBondContact O-N 3.37Å; G49-S52 PolarHBondContact O-N 2.98Å; G49-S52 VanDerWaalsContact O-N 3.17Å; G49-A53 PolarHBondContact O-N 2.79Å
50R98.6Very high98.4Very high117 Ų11769.5 Ų69.544%0.44235%0.345SS..Hα-helixtrans-56.2-49.1-177.5-174.8-177.1-61.21582.7112.9A44 E47 S52 A53 E54A44-R50 HydrophobicContact CB-CB 4.35Å; E47-R50 WeakPolarHBondContact O-CB 3.39Å; E47-R50 PolarHBondContact O-N 3.46Å; E47-R50 IonicContact OE1-CZ 3.29Å; E47-R50 IonicContact OE1-NH2 3.46Å; E47-R50 PolarHBondContact OE1-NH2 2.95Å; E47-R50 IonicContact OE2-CZ 3.7Å; E47-R50 IonicContact OE2-NH1 2.79Å; E47-R50 PolarHBondContact OE2-NH1 3.29Å; E47-R50 IonicContact OE2-NH2 3.37Å; E47-R50 PolarHBondContact OE2-NH2 2.92Å; R50-S52 VanDerWaalsContact C-N 3.29Å; R50-S52 PolarHBondContact O-N 3.49Å; R50-A53 PolarHBondContact O-N 3.35Å; R50-E54 HydrophobicContact CG-CG 4.46Å; R50-E54 VanDerWaalsContact CG-OE1 3.27Å; R50-E54 WeakPolarHBondContact CG-OE1 3.16Å; R50-E54 WeakPolarHBondContact O-CG 3.27Å; R50-E54 PolarHBondContact O-N 3.08Å
51P98.6Very high98.4Very high85 Ų8574.8 Ų74.855%0.55237%0.371SS*.Hα-helixtrans-62.5-36.2179-21.433.9000112.8L48 Y55L48-P51 WeakPolarHBondContact O-CD 3.43Å; P51-Y55 VanDerWaalsContact O-CB 3.24Å; P51-Y55 WeakPolarHBondContact O-CB 3.49Å; P51-Y55 PolarHBondContact O-N 2.71Å
52S98.4Very high98.3Very high32 Ų3273.8 Ų73.822%0.22437%0.367CS..Hα-helixtrans-68.9-45.1178.6-61.20000111.4G49 R50 Y55 W56G49-S52 PolarHBondContact O-N 2.98Å; G49-S52 VanDerWaalsContact O-N 3.17Å; R50-S52 VanDerWaalsContact C-N 3.29Å; R50-S52 PolarHBondContact O-N 3.49Å; S52-Y55 PolarHBondContact O-N 3.46Å; S52-W56 WeakPolarHBondContact O-CB 3.25Å; S52-W56 VanDerWaalsContact O-CG 3.24Å; S52-W56 PolarHBondContact O-N 3.37Å
53A98.7Very high98.3Very high7 Ų773.9 Ų73.96%0.05837%0.368CS..Hα-helixtrans-61.9-46.317800000111.6V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 4.02Å; A44-A53 HydrophobicContact CB-CB 4.3Å; G49-A53 PolarHBondContact O-N 2.79Å; R50-A53 PolarHBondContact O-N 3.35Å; A53-N57 WeakPolarHBondContact O-CB 3.31Å; A53-N57 PolarHBondContact O-N 3.29Å; A53-N57 PolarHBondContact O-ND2 2.91Å; A53-N57 VanDerWaalsContact O-ND2 3.12Å
54E98.6Very high98.3Very high124 Ų12472.5 Ų72.558%0.57937%0.368SS*.Hα-helixtrans-61-48.8177.2-72.6172-173.400111.7R50 N57 S58R50-E54 HydrophobicContact CG-CG 4.46Å; R50-E54 VanDerWaalsContact CG-OE1 3.27Å; R50-E54 WeakPolarHBondContact CG-OE1 3.16Å; R50-E54 WeakPolarHBondContact O-CG 3.27Å; R50-E54 PolarHBondContact O-N 3.08Å; E54-N57 PolarHBondContact O-N 2.94Å; E54-S58 PolarHBondContact O-N 3.48Å
55Y98.6Very high98.2Very high144 Ų14476.1 Ų76.157%0.56538%0.378SS*.Hα-helixtrans-63.1-46.5-179.6177.8-116.6000112.2P51 S52 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.24Å; P51-Y55 WeakPolarHBondContact O-CB 3.49Å; P51-Y55 PolarHBondContact O-N 2.71Å; S52-Y55 PolarHBondContact O-N 3.46Å; Y55-S58 PolarHBondContact O-N 2.92Å; Y55-S58 PolarHBondContact O-OG 2.9Å; Y55-Q59 PolarHBondContact O-NE2 3.1Å
56W98.6Very high98.2Very high45 Ų4575.9 Ų75.917%0.1737%0.369CS..Hα-helixtrans-69.9-34.9179.7-64.4-23.5000112.5Y25 V33 Y42 S52 S58 Q59 L62Y25-W56 AromaticContact CD1-CH2 3.87Å; Y25-W56 HydrophobicContact CD1-CH2 3.87Å; Y25-W56 AromaticContact CD2-CH2 3.85Å; Y25-W56 HydrophobicContact CD2-CH2 3.85Å; Y25-W56 AromaticContact CD2-CZ3 3.79Å; Y25-W56 HydrophobicContact CD2-CZ3 3.79Å; Y25-W56 AromaticContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CH2 3.67Å; Y25-W56 HydrophobicContact CE1-CZ2 4.37Å; Y25-W56 HydrophobicContact CE1-CZ3 4.45Å; Y25-W56 AromaticContact CE2-CH2 3.67Å; Y25-W56 HydrophobicContact CE2-CH2 3.67Å; Y25-W56 AromaticContact CE2-CZ3 3.61Å; Y25-W56 HydrophobicContact CE2-CZ3 3.61Å; Y25-W56 AromaticContact CG-CH2 3.99Å; Y25-W56 HydrophobicContact CG-CH2 3.99Å; Y25-W56 HydrophobicContact CG-CZ3 4.34Å; Y25-W56 AromaticContact CZ-CH2 3.59Å; Y25-W56 AromaticContact CZ-CZ3 3.98Å; V33-W56 HydrophobicContact CB-CZ3 4.47Å; V33-W56 HydrophobicContact CG1-CH2 4.01Å; V33-W56 HydrophobicContact CG1-CZ3 3.55Å; V33-W56 HydrophobicContact CG2-CE3 4.28Å; V33-W56 HydrophobicContact CG2-CZ3 4.03Å; Y42-W56 HydrophobicContact CD1-CD2 4.5Å; Y42-W56 AromaticContact CD1-CE3 3.37Å; Y42-W56 HydrophobicContact CD1-CE3 3.37Å; Y42-W56 AromaticContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD1-CZ3 3.77Å; Y42-W56 HydrophobicContact CD2-CB 3.65Å; Y42-W56 HydrophobicContact CD2-CE3 4.15Å; Y42-W56 HydrophobicContact CE1-CD2 4.42Å; Y42-W56 AromaticContact CE1-CE3 3.43Å; Y42-W56 HydrophobicContact CE1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CE1-CE3 3.43Å; Y42-W56 AromaticContact CE1-CZ3 3.65Å; Y42-W56 HydrophobicContact CE1-CZ3 3.65Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CE2-CE3 4.21Å; Y42-W56 HydrophobicContact CG-CB 4.15Å; Y42-W56 AromaticContact CG-CE3 3.74Å; Y42-W56 HydrophobicContact CG-CE3 3.74Å; Y42-W56 AromaticContact CZ-CE3 3.87Å; S52-W56 WeakPolarHBondContact O-CB 3.25Å; S52-W56 VanDerWaalsContact O-CG 3.24Å; S52-W56 PolarHBondContact O-N 3.37Å; W56-S58 PolarHBondContact O-N 3.41Å; W56-Q59 PolarHBondContact O-N 3.15Å; W56-Q59 VanDerWaalsContact O-N 3.15Å; W56-L62 HydrophobicContact CB-CD2 3.83Å; W56-L62 HydrophobicContact CG-CD2 3.89Å
57N98.6Very high98.3Very high32 Ų3280.1 Ų80.117%0.17138%0.382CS..Hα-helixtrans-70.2-22.7175.6-70.6-20.5000113.2Y42 A53 E54 Q59 L63Y42-N57 WeakPolarHBondContact CB-OD1 3.32Å; Y42-N57 PolarHBondContact N-OD1 3.32Å; Y42-N57 PolarHBondContact O-ND2 3.35Å; A53-N57 WeakPolarHBondContact O-CB 3.31Å; A53-N57 PolarHBondContact O-N 3.29Å; A53-N57 PolarHBondContact O-ND2 2.91Å; A53-N57 VanDerWaalsContact O-ND2 3.12Å; E54-N57 PolarHBondContact O-N 2.94Å; N57-Q59 VanDerWaalsContact C-N 3.29Å; N57-L63 HydrophobicContact CB-CD1 4.35Å; N57-L63 VanDerWaalsContact O-CD1 3.31Å; N57-L63 WeakPolarHBondContact O-CD1 3.27Å
58S98.4Very high98.3Very high79 Ų7975.7 Ų75.755%0.55237%0.368SS*.Hα-helixtrans-72.6-23172.680.40000112.9E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.48Å; Y55-S58 PolarHBondContact O-N 2.92Å; Y55-S58 PolarHBondContact O-OG 2.9Å; W56-S58 PolarHBondContact O-N 3.41Å; S58-K60 PolarHBondContact O-N 3.17Å
59Q98.5Very high98.4Very high68 Ų6871.2 Ų71.232%0.31835%0.345SS..  trans-88.497.9179.7-67.5177.27300110.9Y55 W56 N57 D61 L62 L63Y55-Q59 PolarHBondContact O-NE2 3.1Å; W56-Q59 PolarHBondContact O-N 3.15Å; W56-Q59 VanDerWaalsContact O-N 3.15Å; N57-Q59 VanDerWaalsContact C-N 3.29Å; Q59-D61 PolarHBondContact O-N 3.22Å; Q59-L62 HydrophobicContact CB-CB 3.86Å; Q59-L62 HydrophobicContact CB-CD2 4.47Å; Q59-L62 PolarHBondContact O-N 3.42Å; Q59-L63 PolarHBondContact O-N 3.41Å; Q59-L63 VanDerWaalsContact O-N 3.1Å
60K97.6Very high98.4Very high138 Ų13872 Ų7260%0.635%0.35SS*.Hα-helixtrans-61.3-45.2-175.5-62.2-54.1-177.5-166.50113.1S58 L62 L63 E64S58-K60 PolarHBondContact O-N 3.17Å; K60-L62 VanDerWaalsContact C-N 3.27Å; K60-L62 PolarHBondContact O-N 2.96Å; K60-L63 PolarHBondContact O-N 3.47Å; K60-L63 VanDerWaalsContact O-N 3.15Å; K60-E64 WeakPolarHBondContact O-CG 3.37Å; K60-E64 PolarHBondContact O-N 3.4Å
61D98.3Very high98.4Very high121 Ų12171 Ų7165%0.64735%0.353SS*.Hα-helixtrans-59.7-40.1179.4-55.6-13.4000111.7Q59 E64 Q65Q59-D61 PolarHBondContact O-N 3.22Å; D61-E64 PolarHBondContact O-N 3.3Å; D61-Q65 WeakPolarHBondContact O-CB 3.47Å; D61-Q65 VanDerWaalsContact O-CG 3.24Å; D61-Q65 WeakPolarHBondContact O-CG 3.24Å; D61-Q65 PolarHBondContact O-N 3.29Å
62L97.9Very high98.3Very high32 Ų3271.3 Ų71.317%0.16835%0.354CS..Hα-helixtrans-65.3-46.1176.9178.263.9000111.4Y42 W56 Q59 K60 E64 Q65 R66Y42-L62 HydrophobicContact CE2-CD2 4.42Å; W56-L62 HydrophobicContact CB-CD2 3.83Å; W56-L62 HydrophobicContact CG-CD2 3.89Å; Q59-L62 HydrophobicContact CB-CB 3.86Å; Q59-L62 HydrophobicContact CB-CD2 4.47Å; Q59-L62 PolarHBondContact O-N 3.42Å; K60-L62 VanDerWaalsContact C-N 3.27Å; K60-L62 PolarHBondContact O-N 2.96Å; L62-E64 VanDerWaalsContact C-N 3.34Å; L62-E64 PolarHBondContact O-N 2.99Å; L62-Q65 PolarHBondContact O-N 2.93Å; L62-R66 HydrophobicContact CD1-CG 4.3Å; L62-R66 VanDerWaalsContact O-CG 3.28Å; L62-R66 WeakPolarHBondContact O-CG 3.45Å; L62-R66 PolarHBondContact O-N 3.05Å
63L97.9Very high98.3Very high4 Ų474.7 Ų74.72%0.02136%0.363CS..Hα-helixtrans-61.5-43177.6-83-177.4000112.1F35 E41 Y42 N57 Q59 K60 R66 R67F35-L63 HydrophobicContact CD2-CD2 4.32Å; F35-L63 HydrophobicContact CE2-CD2 4.11Å; E41-L63 HydrophobicContact CB-CD2 4.19Å; Y42-L63 HydrophobicContact CD2-CD2 4.09Å; N57-L63 HydrophobicContact CB-CD1 4.35Å; N57-L63 VanDerWaalsContact O-CD1 3.31Å; N57-L63 WeakPolarHBondContact O-CD1 3.27Å; Q59-L63 PolarHBondContact O-N 3.41Å; Q59-L63 VanDerWaalsContact O-N 3.1Å; K60-L63 PolarHBondContact O-N 3.47Å; K60-L63 VanDerWaalsContact O-N 3.15Å; L63-R66 PolarHBondContact O-N 2.93Å; L63-R67 WeakPolarHBondContact O-CB 3.44Å; L63-R67 VanDerWaalsContact O-CG 3.23Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 3.22Å
64E98.3Very high98.2Very high121 Ų12174.4 Ų74.457%0.56536%0.36SS*.Hα-helixtrans-63.8-43.5177.3-71.5-176.4159.500111.5K60 D61 L62 R66 R67 A68K60-E64 WeakPolarHBondContact O-CG 3.37Å; K60-E64 PolarHBondContact O-N 3.4Å; D61-E64 PolarHBondContact O-N 3.3Å; L62-E64 VanDerWaalsContact C-N 3.34Å; L62-E64 PolarHBondContact O-N 2.99Å; E64-R66 VanDerWaalsContact C-N 3.33Å; E64-R66 PolarHBondContact O-N 3.4Å; E64-R67 PolarHBondContact O-N 3.01Å; E64-A68 WeakPolarHBondContact O-CB 3.48Å; E64-A68 PolarHBondContact O-N 3.31Å
65Q98.3Very high98.1Very high119 Ų11972.1 Ų72.156%0.55635%0.346SS*.Hα-helixtrans-59.4-42.5173.5-74.2175.523.500112.3D61 L62 A68 A69D61-Q65 WeakPolarHBondContact O-CB 3.47Å; D61-Q65 VanDerWaalsContact O-CG 3.24Å; D61-Q65 WeakPolarHBondContact O-CG 3.24Å; D61-Q65 PolarHBondContact O-N 3.29Å; L62-Q65 PolarHBondContact O-N 2.93Å; Q65-A68 PolarHBondContact O-N 3.32Å; Q65-A69 PolarHBondContact O-N 3.39Å; Q65-A69 VanDerWaalsContact O-N 3.08Å
66R98.3Very high98Very high61 Ų6170.8 Ų70.823%0.2335%0.345CS..Hα-helixtrans-69.8-36.1179.2-68.3-70.2178.8-94.2-0.4112.6D23 F35 Y42 L62 L63 E64 A69D23-R66 IonicContact OD2-NE 3.37Å; D23-R66 PolarHBondContact OD2-NE 3.14Å; F35-R66 HydrophobicContact CD1-CB 4.07Å; F35-R66 HydrophobicContact CD2-CB 3.9Å; F35-R66 HydrophobicContact CE1-CB 3.85Å; F35-R66 WeakPolarHBondContact CE1-O 3.35Å; F35-R66 HydrophobicContact CE2-CB 3.66Å; F35-R66 HydrophobicContact CG-CB 4.1Å; F35-R66 HydrophobicContact CZ-CB 3.66Å; Y42-R66 HydrophobicContact CE2-CG 4.11Å; Y42-R66 WeakPolarHBondContact OH-CD 3.48Å; Y42-R66 WeakPolarHBondContact OH-CG 3.23Å; Y42-R66 PolarHBondContact OH-NE 3.2Å; L62-R66 HydrophobicContact CD1-CG 4.3Å; L62-R66 VanDerWaalsContact O-CG 3.28Å; L62-R66 WeakPolarHBondContact O-CG 3.45Å; L62-R66 PolarHBondContact O-N 3.05Å; L63-R66 PolarHBondContact O-N 2.93Å; E64-R66 VanDerWaalsContact C-N 3.33Å; E64-R66 PolarHBondContact O-N 3.4Å; R66-A69 VanDerWaalsContact O-CB 3.28Å; R66-A69 WeakPolarHBondContact O-CB 3.28Å; R66-A69 PolarHBondContact O-N 2.79Å
67R98.4Very high97.8Very high120 Ų12071.5 Ų71.545%0.45335%0.352SS..Hα-helixtrans-64.1-41.9171.5-70.8165.6-176.2174.4-1.5111.4F35 G40 L63 E64 A69F35-R67 HydrophobicContact CE2-CG 4.32Å; F35-R67 HydrophobicContact CZ-CG 3.88Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 2.89Å; G40-R67 PolarHBondContact O-NH2 3.02Å; L63-R67 WeakPolarHBondContact O-CB 3.44Å; L63-R67 VanDerWaalsContact O-CG 3.23Å; L63-R67 WeakPolarHBondContact O-CG 3.45Å; L63-R67 PolarHBondContact O-N 3.22Å; E64-R67 PolarHBondContact O-N 3.01Å; R67-A69 PolarHBondContact O-N 2.8Å
68A98.6Very high97.6Very high40 Ų4072 Ų7233%0.33135%0.352SS..Hα-helixtrans-72.1-12.717800000113.8E64 Q65 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.48Å; E64-A68 PolarHBondContact O-N 3.31Å; Q65-A68 PolarHBondContact O-N 3.32Å; A68-V70 PolarHBondContact O-N 2.85Å; A68-D71 PolarHBondContact O-N 2.91Å; A68-D71 VanDerWaalsContact O-N 3.14Å; A68-T72 HydrophobicContact CB-CG2 4.27Å; A68-T72 WeakPolarHBondContact O-CB 3.41Å; A68-T72 WeakPolarHBondContact O-CG2 3.32Å; A68-T72 PolarHBondContact O-N 2.84Å; A68-T72 PolarHBondContact O-OG1 3.13Å
69A98.4Very high97.3Very high6 Ų669.8 Ų69.85%0.0534%0.341CS..Hα-helixtrans-63.2-23-178.100000113.3F21 Q65 R66 R67 D71 T72 Y73 C74F21-A69 HydrophobicContact CD1-CB 3.63Å; F21-A69 HydrophobicContact CD2-CB 4.25Å; F21-A69 HydrophobicContact CE1-CB 3.65Å; F21-A69 HydrophobicContact CE2-CB 4.27Å; F21-A69 HydrophobicContact CG-CB 3.93Å; F21-A69 HydrophobicContact CZ-CB 3.98Å; Q65-A69 PolarHBondContact O-N 3.39Å; Q65-A69 VanDerWaalsContact O-N 3.08Å; R66-A69 VanDerWaalsContact O-CB 3.28Å; R66-A69 WeakPolarHBondContact O-CB 3.28Å; R66-A69 PolarHBondContact O-N 2.79Å; R67-A69 PolarHBondContact O-N 2.8Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 3.12Å; A69-T72 WeakPolarHBondContact CA-OG1 3.46Å; A69-Y73 WeakPolarHBondContact O-CA 3.28Å; A69-Y73 WeakPolarHBondContact O-CB 3.37Å; A69-Y73 PolarHBondContact O-N 3.16Å; A69-C74 PolarHBondContact O-N 3.35Å
70V98.4Very high97Very high17 Ų1770.2 Ų70.210%0.10335%0.349CS..Iπ-helixtrans-57.4-45173.6-1740000110.7V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.73Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-V70 WeakPolarHBondContact O-CG1 3.44Å; F21-V70 HydrophobicContact CB-CG2 4.02Å; S37-V70 VanDerWaalsContact CB-CG2 3.43Å; A68-V70 PolarHBondContact O-N 2.85Å; V70-C74 WeakPolarHBondContact O-CB 3.31Å; V70-R75 PolarHBondContact O-N 3.09Å
71D98.1Very high96.6Very high95 Ų9566.9 Ų66.951%0.50834%0.34SS..Iπ-helixtrans-86.9-52.7179.6-70.4-58.5000112.1A68 A69 Y73 R75 H76A68-D71 PolarHBondContact O-N 2.91Å; A68-D71 VanDerWaalsContact O-N 3.14Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 3.12Å; D71-Y73 VanDerWaalsContact C-N 3.33Å; D71-Y73 PolarHBondContact O-N 2.99Å; D71-R75 WeakPolarHBondContact OD1-CD 3.04Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.85Å; D71-R75 IonicContact OD1-NH1 2.93Å; D71-R75 PolarHBondContact OD1-NH1 2.93Å; D71-R75 IonicContact OD2-NH1 2.85Å; D71-H76 PolarHBondContact O-N 2.04Å
72T97.8Very high96Very high93 Ų9363.8 Ų63.857%0.57132%0.321SS*.Iπ-helixtrans-71.8-27.2-169.358.10000113.3A68 A69 H76A68-T72 HydrophobicContact CB-CG2 4.27Å; A68-T72 WeakPolarHBondContact O-CB 3.41Å; A68-T72 WeakPolarHBondContact O-CG2 3.32Å; A68-T72 PolarHBondContact O-N 2.84Å; A68-T72 PolarHBondContact O-OG1 3.13Å; A69-T72 WeakPolarHBondContact CA-OG1 3.46Å; T72-H76 VanDerWaalsContact O-CB 3.27Å; T72-H76 WeakPolarHBondContact O-CB 3.4Å
73Y97.3Very high95.2Very high103 Ų10371.4 Ų71.440%0.40435%0.348SS..Iπ-helixtrans-112.4-59.1179.9-179.4-100.7000111.5F21 A69 D71 N77F21-Y73 HydrophobicContact CD2-CD1 4.42Å; F21-Y73 HydrophobicContact CE2-CD1 4.13Å; F21-Y73 HydrophobicContact CE2-CE1 4.45Å; A69-Y73 WeakPolarHBondContact O-CA 3.28Å; A69-Y73 WeakPolarHBondContact O-CB 3.37Å; A69-Y73 PolarHBondContact O-N 3.16Å; D71-Y73 VanDerWaalsContact C-N 3.33Å; D71-Y73 PolarHBondContact O-N 2.99Å; Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.41Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.5Å; Y73-N77 VanDerWaalsContact O-CB 3.23Å; Y73-N77 WeakPolarHBondContact O-CB 3.02Å; Y73-N77 PolarHBondContact O-N 2.77Å; Y73-N77 PolarHBondContact O-ND2 3.22Å
74C97.8Very high94.3Very high0 Ų077.5 Ų77.50%037%0.374CS..Iπ-helixtrans-68-57.8-172.3-63.60000112.9C10 F12 V19 A69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.63Å; C10-C74 WeakPolarHBondContact CB-SG 3.4Å; C10-C74 WeakPolarHBondContact SG-CA 3.43Å; C10-C74 WeakPolarHBondContact SG-CB 3.16Å; C10-C74 CovalentContact SG-SG 2.04Å; C10-C74 PolarHBondContact SG-SG 3.16Å; F12-C74 HydrophobicContact CE1-CB 4.2Å; F12-C74 HydrophobicContact CZ-CB 4Å; F12-C74 WeakPolarHBondContact CZ-O 3.39Å; V19-C74 HydrophobicContact CG1-CB 3.5Å; A69-C74 PolarHBondContact O-N 3.35Å; V70-C74 WeakPolarHBondContact O-CB 3.31Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 3.49Å; C74-N77 PolarHBondContact O-N 2.95Å; C74-Y78 WeakPolarHBondContact O-CB 3.49Å; C74-Y78 PolarHBondContact O-N 2.62Å
75R96.9Very high93.5Very high76 Ų7676 Ų7629%0.28737%0.374SS..Iπ-helixtrans-64.2-40179.5-71.8-172.1-179.299.12112.1T16 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.48Å; T16-R75 PolarHBondContact O-NE 2.98Å; V19-R75 HydrophobicContact CG2-CG 3.91Å; V70-R75 PolarHBondContact O-N 3.09Å; D71-R75 WeakPolarHBondContact OD1-CD 3.04Å; D71-R75 IonicContact OD1-CZ 3.57Å; D71-R75 IonicContact OD1-NE 3.85Å; D71-R75 IonicContact OD1-NH1 2.93Å; D71-R75 PolarHBondContact OD1-NH1 2.93Å; D71-R75 IonicContact OD2-NH1 2.85Å; R75-Y78 PolarHBondContact O-N 2.77Å; R75-G79 PolarHBondContact O-N 3.1Å
76H95.5Very high92.3Very high116 Ų11673.9 Ų73.954%0.53737%0.368SS..Hα-helixtrans-54.8-55.9174.6179.873.4000111.8D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 2.04Å; T72-H76 VanDerWaalsContact O-CB 3.27Å; T72-H76 WeakPolarHBondContact O-CB 3.4Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 3.49Å; H76-Y78 VanDerWaalsContact C-N 3.34Å; H76-Y78 PolarHBondContact O-N 2.95Å; H76-G79 PolarHBondContact O-N 2.91Å; H76-V80 WeakPolarHBondContact O-CG2 3.42Å; H76-V80 PolarHBondContact O-N 2.79Å
77N94.9Very high90.6Very high60 Ų6077.3 Ų77.332%0.32139%0.387SS..Hα-helixtrans-66.3-36.3-178.4-71.4-24.4000112.3Y73 C74 V80 V81Y73-N77 VanDerWaalsContact CD2-ND2 3.31Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.41Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.5Å; Y73-N77 VanDerWaalsContact O-CB 3.23Å; Y73-N77 WeakPolarHBondContact O-CB 3.02Å; Y73-N77 PolarHBondContact O-N 2.77Å; Y73-N77 PolarHBondContact O-ND2 3.22Å; C74-N77 PolarHBondContact O-N 2.95Å; N77-V80 PolarHBondContact O-N 3.27Å; N77-V81 WeakPolarHBondContact O-CB 3.45Å; N77-V81 WeakPolarHBondContact O-CG2 3.42Å; N77-V81 PolarHBondContact O-N 2.84Å
78Y93.8Very high88.6Confident44 Ų4481.2 Ų81.217%0.17340%0.402CS..Hα-helixtrans-58-51.6174.1-169.8-87.6000110.8F12 T16 C74 R75 H76 V80 V81 E82F12-Y78 HydrophobicContact CB-CE2 4.36Å; F12-Y78 AromaticContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CD2 3.62Å; F12-Y78 HydrophobicContact CD1-CE2 4.17Å; F12-Y78 HydrophobicContact CD1-CG 4.07Å; F12-Y78 AromaticContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CE2 4.31Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.82Å; F12-Y78 HydrophobicContact CE1-CG 3.82Å; F12-Y78 AromaticContact CE2-CD2 3.89Å; F12-Y78 HydrophobicContact CE2-CD2 3.89Å; F12-Y78 AromaticContact CG-CD2 3.77Å; F12-Y78 HydrophobicContact CG-CD2 3.77Å; F12-Y78 HydrophobicContact CG-CE2 4.03Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.16Å; T16-Y78 HydrophobicContact CG2-CD1 3.34Å; T16-Y78 HydrophobicContact CG2-CE1 3.78Å; T16-Y78 HydrophobicContact CG2-CG 3.8Å; C74-Y78 WeakPolarHBondContact O-CB 3.49Å; C74-Y78 PolarHBondContact O-N 2.62Å; R75-Y78 PolarHBondContact O-N 2.77Å; H76-Y78 VanDerWaalsContact C-N 3.34Å; H76-Y78 PolarHBondContact O-N 2.95Å; Y78-V80 PolarHBondContact O-N 3.03Å; Y78-V81 PolarHBondContact O-N 2.93Å; Y78-V81 VanDerWaalsContact O-N 3.1Å; Y78-E82 HydrophobicContact CD1-CB 4.09Å; Y78-E82 HydrophobicContact CD1-CG 4.39Å; Y78-E82 HydrophobicContact CE1-CB 3.93Å; Y78-E82 HydrophobicContact CE1-CG 3.75Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.43Å; Y78-E82 WeakPolarHBondContact O-CB 3.34Å; Y78-E82 PolarHBondContact O-N 2.63Å
79G92.3Very high86.4Confident32 Ų3294 Ų9433%0.3344%0.441SS..Hα-helixtrans-62.2-28.918000000114.1R75 H76R75-G79 PolarHBondContact O-N 3.1Å; H76-G79 PolarHBondContact O-N 2.91Å
80V91.9Very high85.8Confident77 Ų7798.4 Ų98.447%0.46746%0.461SS..Hα-helixtrans-71.2-45.1173.5173.60000111.2H76 N77 Y78 F84H76-V80 WeakPolarHBondContact O-CG2 3.42Å; H76-V80 PolarHBondContact O-N 2.79Å; N77-V80 PolarHBondContact O-N 3.27Å; Y78-V80 PolarHBondContact O-N 3.03Å; V80-F84 WeakPolarHBondContact O-CD2 3.46Å; V80-F84 WeakPolarHBondContact O-CE2 3.44Å
81V89.1Confident85.1Confident68 Ų68102.6 Ų102.641%0.41248%0.48SS..Hα-helixtrans-88.5-30.7-170.2178.60000113N77 Y78 R83 F84 T85N77-V81 WeakPolarHBondContact O-CB 3.45Å; N77-V81 WeakPolarHBondContact O-CG2 3.42Å; N77-V81 PolarHBondContact O-N 2.84Å; Y78-V81 PolarHBondContact O-N 2.93Å; Y78-V81 VanDerWaalsContact O-N 3.1Å; V81-R83 PolarHBondContact O-N 3.06Å; V81-R83 VanDerWaalsContact O-N 3.13Å; V81-F84 WeakPolarHBondContact O-CA 3.43Å; V81-F84 PolarHBondContact O-N 3.41Å; V81-T85 HydrophobicContact CG1-CG2 3.56Å; V81-T85 PolarHBondContact O-N 3.37Å; V81-T85 VanDerWaalsContact O-N 3.09Å; V81-T85 PolarHBondContact O-OG1 2.89Å
82E86.2Confident84.4Confident56 Ų56103.1 Ų103.126%0.26248%0.478SS..Hα-helixtrans-52.2-40.1-177-173.4-165.8171.600112.1Y78 F84 T85 V86 Q87Y78-E82 HydrophobicContact CD1-CB 4.09Å; Y78-E82 HydrophobicContact CD1-CG 4.39Å; Y78-E82 HydrophobicContact CE1-CB 3.93Å; Y78-E82 HydrophobicContact CE1-CG 3.75Å; Y78-E82 WeakPolarHBondContact CE1-OE2 3.43Å; Y78-E82 WeakPolarHBondContact O-CB 3.34Å; Y78-E82 PolarHBondContact O-N 2.63Å; E82-F84 PolarHBondContact O-N 3.49Å; E82-F84 VanDerWaalsContact O-N 3.12Å; E82-T85 PolarHBondContact O-N 2.63Å; E82-V86 HydrophobicContact CB-CB 4.49Å; E82-V86 HydrophobicContact CB-CG2 4.48Å; E82-V86 HydrophobicContact CG-CB 3.66Å; E82-V86 HydrophobicContact CG-CG1 4.18Å; E82-V86 HydrophobicContact CG-CG2 4.02Å; E82-V86 PolarHBondContact O-N 3.27Å; E82-Q87 HydrophobicContact CG-CG 4.4Å; E82-Q87 PolarHBondContact O-N 3.4Å; E82-Q87 VanDerWaalsContact O-N 3.16Å
83R80.7Confident83.6Confident191 Ų191103.6 Ų103.672%0.72147%0.473SS*.Hα-helixtrans-57.3-26.6177.3-62.3-178-176.7-168.6-0.7113.2V81V81-R83 PolarHBondContact O-N 3.06Å; V81-R83 VanDerWaalsContact O-N 3.13Å
84F79.9Confident82.7Confident132 Ų132103.7 Ų103.758%0.57948%0.477SS*.Hα-helixtrans-102.5-30-177.6-58.1-74.8000113.4V80 V81 E82 R88V80-F84 WeakPolarHBondContact O-CD2 3.46Å; V80-F84 WeakPolarHBondContact O-CE2 3.44Å; V81-F84 WeakPolarHBondContact O-CA 3.43Å; V81-F84 PolarHBondContact O-N 3.41Å; E82-F84 PolarHBondContact O-N 3.49Å; E82-F84 VanDerWaalsContact O-N 3.12Å; F84-R88 WeakPolarHBondContact O-CD 3.48Å; F84-R88 WeakPolarHBondContact O-CG 3.43Å; F84-R88 PolarHBondContact O-NE 2.89Å
85T80.2Confident81.7Confident90 Ų90110.6 Ų110.655%0.55251%0.509SS*.Hα-helixtrans-115.6-29.7-167.260.30000114.8V81 E82V81-T85 HydrophobicContact CG1-CG2 3.56Å; V81-T85 PolarHBondContact O-N 3.37Å; V81-T85 VanDerWaalsContact O-N 3.09Å; V81-T85 PolarHBondContact O-OG1 2.89Å; E82-T85 PolarHBondContact O-N 2.63Å
86V73.9Confident80.6Confident74 Ų74113.1 Ų113.145%0.44853%0.525SS..THydrogen-bonded Turntrans-103.8-41.5-173.3-179.40000111.1E82 R88E82-V86 HydrophobicContact CB-CB 4.49Å; E82-V86 HydrophobicContact CB-CG2 4.48Å; E82-V86 HydrophobicContact CG-CB 3.66Å; E82-V86 HydrophobicContact CG-CG1 4.18Å; E82-V86 HydrophobicContact CG-CG2 4.02Å; E82-V86 PolarHBondContact O-N 3.27Å; V86-R88 PolarHBondContact O-N 2.93Å
87Q63.4Low79.5Confident134 Ų134112.8 Ų112.863%0.62652%0.524SS*.SBendtrans-78.52.4179.7-63.3-163.1-2.100114.1E82 R89E82-Q87 HydrophobicContact CG-CG 4.4Å; E82-Q87 PolarHBondContact O-N 3.4Å; E82-Q87 VanDerWaalsContact O-N 3.16Å; Q87-R89 VanDerWaalsContact C-N 3.31Å; Q87-R89 PolarHBondContact O-N 3.38Å
88R56.5Low78.2Confident201 Ų201117.3 Ų117.376%0.75854%0.541SS*.  trans-79.182.9169.1-73-171.8174.7-173.2-1.9109.7F84 V86F84-R88 WeakPolarHBondContact O-CD 3.48Å; F84-R88 WeakPolarHBondContact O-CG 3.43Å; F84-R88 PolarHBondContact O-NE 2.89Å; V86-R88 PolarHBondContact O-N 2.93Å
89R50.6Low76.8Confident308 Ų308123.9 Ų123.9100%1.16257%0.574SS**  trans-111.20154.2-92.7-173.8174-175-1109.1Q87Q87-R89 VanDerWaalsContact C-N 3.31Å; Q87-R89 PolarHBondContact O-N 3.38Å

Retrieved 89 of 89 residues in 47.9 ms (Link to these results)

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