A0A077XNE3_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A077XNE3, 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
1R83.4Confident95.5Very high281 Ų28198.6 Ų98.6100%1.0644%0.444SS*.  0126.40178.5179.1179.8-172.80.6107
2F90.2Very high95.5Very high160 Ų16096.3 Ų96.370%0.70243%0.433SS*.  trans-85.4142175-62.3-76.6000109.8Y27 N28F2-Y27 HydrophobicContact CD1-CE2 4.41Å; F2-Y27 AromaticContact CD1-CZ 3.8Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.25Å; F2-Y27 VanDerWaalsContact CE1-OH 3.27Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.43Å; F2-N28 WeakPolarHBondContact CA-OD1 3.27Å
3L95.9Very high95.4Very high76 Ų7697.1 Ų97.140%0.39844%0.436SS..  trans-130.7124.3174.9178.968.9000109.2Y5 N28L3-Y5 HydrophobicContact CD2-CD1 3.94Å; L3-Y5 HydrophobicContact CD2-CE1 4.07Å; L3-Y5 HydrophobicContact CG-CD1 4Å; L3-N28 PolarHBondContact N-OD1 2.98Å; L3-N28 PolarHBondContact O-N 3.44Å
4E96.1Very high95.1Very high133 Ų133100.1 Ų100.162%0.62146%0.458SS*.EExtended strand (participates in β ladder)trans-120132.5170.1-178.7170.9-149.400108.6F26 Y32E4-F26 WeakPolarHBondContact CA-O 3.34Å; E4-Y32 PolarHBondContact OE1-OH 3.3Å
5Y97.2Very high94.7Very high86 Ų8695.6 Ų95.634%0.33745%0.45SS..EExtended strand (participates in β ladder)trans-152.1163.3174.369-84.4000111.6L3 T7 F26L3-Y5 HydrophobicContact CD2-CD1 3.94Å; L3-Y5 HydrophobicContact CD2-CE1 4.07Å; L3-Y5 HydrophobicContact CG-CD1 4Å; Y5-T7 HydrophobicContact CD2-CG2 4.31Å; Y5-T7 HydrophobicContact CE2-CG2 4.2Å; Y5-F26 HydrophobicContact CD1-CB 3.82Å; Y5-F26 HydrophobicContact CD2-CB 4.21Å; Y5-F26 AromaticContact CD2-CD2 3.72Å; Y5-F26 HydrophobicContact CD2-CD2 3.72Å; Y5-F26 HydrophobicContact CD2-CE2 4.4Å; Y5-F26 HydrophobicContact CD2-CG 4.18Å; Y5-F26 HydrophobicContact CE1-CB 3.45Å; Y5-F26 VanDerWaalsContact CE1-CB 3.45Å; Y5-F26 HydrophobicContact CE1-CD2 4.48Å; Y5-F26 AromaticContact CE1-CG 3.98Å; Y5-F26 HydrophobicContact CE1-CG 3.98Å; Y5-F26 HydrophobicContact CE2-CB 3.86Å; Y5-F26 HydrophobicContact CE2-CD1 4.2Å; Y5-F26 AromaticContact CE2-CD2 3.28Å; Y5-F26 HydrophobicContact CE2-CD2 3.28Å; Y5-F26 AromaticContact CE2-CE2 3.77Å; Y5-F26 HydrophobicContact CE2-CE2 3.77Å; Y5-F26 AromaticContact CE2-CG 3.53Å; Y5-F26 HydrophobicContact CE2-CG 3.53Å; Y5-F26 HydrophobicContact CE2-CZ 4.4Å; Y5-F26 HydrophobicContact CG-CB 4.19Å; Y5-F26 HydrophobicContact CG-CD2 4.47Å; Y5-F26 VanDerWaalsContact CZ-CB 3.45Å; Y5-F26 AromaticContact CZ-CD1 3.84Å; Y5-F26 AromaticContact CZ-CD2 3.72Å; Y5-F26 AromaticContact CZ-CG 3.4Å; Y5-F26 VanDerWaalsContact CZ-CG 3.4Å; Y5-F26 PolarHBondContact N-O 3.39Å; Y5-F26 VanDerWaalsContact N-O 3.16Å; Y5-F26 PolarHBondContact O-N 2.79Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.04Å; Y5-F26 WeakPolarHBondContact OH-CG 3.46Å
6S97.7Very high94.7Very high45 Ų4593.1 Ų93.132%0.31544%0.443SS..EExtended strand (participates in β ladder)trans-129.4145.4176.167.20000111R8 R24S6-R8 PolarHBondContact OG-NH1 2.98Å; S6-R8 VanDerWaalsContact OG-NH1 3.09Å; S6-R24 CarbonylContact C-O 3.54Å; S6-R24 WeakPolarHBondContact CA-O 3.42Å; S6-R24 WeakPolarHBondContact CB-O 3.43Å
7T98.3Very high94.5Very high39 Ų3996.4 Ų96.424%0.23946%0.458CS..EExtended strand (participates in β ladder)trans-113143.6169.165.20000110.6Y5 E9 D23 R24 F26Y5-T7 HydrophobicContact CD2-CG2 4.31Å; Y5-T7 HydrophobicContact CE2-CG2 4.2Å; T7-E9 PolarHBondContact OG1-OE1 2.94Å; T7-D23 WeakPolarHBondContact O-CA 3.41Å; T7-R24 PolarHBondContact N-O 3.04Å; T7-R24 PolarHBondContact O-N 3.22Å; T7-F26 HydrophobicContact CG2-CE2 3.92Å
8R97.8Very high94.6Very high106 Ų10699.2 Ų99.240%0.446%0.463SS..EExtended strand (participates in β ladder)trans-12394.4173.6-72.7172.9-174.575.817.5107.7S6 F21 L22 D23 Y73S6-R8 PolarHBondContact OG-NH1 2.98Å; S6-R8 VanDerWaalsContact OG-NH1 3.09Å; R8-F21 HydrophobicContact CB-CE2 4.2Å; R8-F21 HydrophobicContact CG-CE2 4.49Å; R8-F21 HydrophobicContact CG-CZ 4.46Å; R8-L22 CarbonylContact C-O 3.54Å; R8-L22 WeakPolarHBondContact CA-O 3.23Å; R8-D23 WeakPolarHBondContact CG-OD1 3.46Å; R8-D23 IonicContact CZ-OD1 3.71Å; R8-D23 IonicContact NE-OD1 3.53Å; R8-D23 IonicContact NH2-OD1 3.5Å; R8-D23 PolarHBondContact NH2-OD1 3.26Å; R8-Y73 HydrophobicContact CB-CE1 4.42Å
9E98.2Very high94.8Very high50 Ų5094.5 Ų94.523%0.23444%0.442CS..EExtended strand (participates in β ladder)trans-103.9141.7-170.6-55.1168.4-139.800110.1T7 H11 F21 L22 R24T7-E9 PolarHBondContact OG1-OE1 2.94Å; E9-H11 IonicContact OE2-CE1 3.82Å; E9-H11 IonicContact OE2-NE2 3.06Å; E9-H11 PolarHBondContact OE2-NE2 2.68Å; E9-F21 WeakPolarHBondContact O-CA 3.26Å; E9-L22 HydrophobicContact CB-CB 4.26Å; E9-L22 PolarHBondContact N-O 3.29Å; E9-L22 PolarHBondContact O-N 3.12Å; E9-R24 WeakPolarHBondContact OE1-CD 3.5Å; E9-R24 IonicContact OE1-CZ 3.89Å; E9-R24 IonicContact OE1-NH1 2.95Å; E9-R24 PolarHBondContact OE1-NH1 3.38Å; E9-R24 IonicContact OE2-NH1 4Å
10C98.1Very high95Very high35 Ų3593.4 Ų93.424%0.23643%0.433CS..EExtended strand (participates in β ladder)trans-122.1115.8173.6-63.20000108.3F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.25Å; C10-F12 HydrophobicContact CB-CE2 3.39Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; C10-F12 WeakPolarHBondContact O-CD2 3.44Å; C10-F12 WeakPolarHBondContact O-CE2 3.48Å; C10-R20 WeakPolarHBondContact CA-O 3.41Å; C10-C74 HydrophobicContact CB-CB 3.62Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.43Å; C10-C74 WeakPolarHBondContact SG-CB 3.33Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.11Å
11H97.3Very high95.2Very high74 Ų7489.1 Ų89.134%0.34341%0.414SS..EExtended strand (participates in β ladder)trans-103116.8179.1-67.6-101.5000108.7E9 F13 V19 R20E9-H11 IonicContact OE2-CE1 3.82Å; E9-H11 IonicContact OE2-NE2 3.06Å; E9-H11 PolarHBondContact OE2-NE2 2.68Å; H11-F13 HydrophobicContact CB-CE2 4.13Å; H11-F13 HydrophobicContact CB-CZ 4.47Å; H11-V19 WeakPolarHBondContact O-CA 3.46Å; H11-R20 HydrophobicContact CB-CB 4.3Å; H11-R20 PolarHBondContact N-O 3.48Å; H11-R20 PolarHBondContact O-N 3.46Å
12F95.8Very high95.9Very high71 Ų7176.3 Ų76.331%0.31137%0.366SS..EExtended strand (participates in β ladder)trans-107.2130.7-173.1-64.2-87.1000110.4C10 G15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.25Å; C10-F12 HydrophobicContact CB-CE2 3.39Å; C10-F12 HydrophobicContact CB-CZ 3.62Å; C10-F12 WeakPolarHBondContact O-CD2 3.44Å; C10-F12 WeakPolarHBondContact O-CE2 3.48Å; F12-G15 WeakPolarHBondContact CB-O 3.42Å; F12-T16 HydrophobicContact CD1-CG2 4.33Å; F12-T16 HydrophobicContact CE1-CG2 4.41Å; F12-V19 HydrophobicContact CD1-CB 4.48Å; F12-V19 HydrophobicContact CD1-CG1 4.05Å; F12-V19 HydrophobicContact CD1-CG2 3.7Å; F12-V19 HydrophobicContact CE1-CG1 3.87Å; F12-V19 HydrophobicContact CE1-CG2 4Å; F12-V19 HydrophobicContact CZ-CG1 4.48Å; F12-C74 HydrophobicContact CE1-CB 4.25Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.34Å; F12-Y78 AromaticContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 HydrophobicContact CD1-CG 4.32Å; F12-Y78 HydrophobicContact CD2-CD2 4.18Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.96Å; F12-Y78 HydrophobicContact CE1-CG 3.96Å; F12-Y78 HydrophobicContact CE2-CD2 4.08Å; F12-Y78 HydrophobicContact CG-CD2 4.02Å; F12-Y78 HydrophobicContact CG-CE2 4.27Å; F12-Y78 AromaticContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å
13F94.3Very high96.3Very high106 Ų10668.7 Ų68.747%0.46533%0.333SS..EExtended strand (participates in β ladder)trans-124.2128.3176.1-55.9-89.6000109.1H11 R18H11-F13 HydrophobicContact CB-CE2 4.13Å; H11-F13 HydrophobicContact CB-CZ 4.47Å; F13-R18 HydrophobicContact CB-CB 4.26Å; F13-R18 HydrophobicContact CD2-CG 4.31Å; F13-R18 PolarHBondContact N-O 3.06Å; F13-R18 PolarHBondContact O-N 3Å
14N91.9Very high96.4Very high139 Ų13967.8 Ų67.874%0.74332%0.324SS*.THydrogen-bonded Turntrans50.459.6-174.8-62.5-14.8000112.2T16 E17N14-T16 PolarHBondContact O-N 3.41Å; N14-E17 HydrophobicContact CB-CB 4.34Å; N14-E17 WeakPolarHBondContact CB-OE2 3.4Å; N14-E17 WeakPolarHBondContact O-CB 3.1Å; N14-E17 PolarHBondContact O-N 3.41Å
15G88.9Confident96.5Very high33 Ų3362.9 Ų62.934%0.3430%0.3SS..THydrogen-bonded Turntrans68.6-124.7-172.500000110.8F12F12-G15 WeakPolarHBondContact CB-O 3.42Å
16T93.9Very high96.6Very high56 Ų5659.5 Ų59.534%0.34429%0.287SS..THydrogen-bonded Turntrans-104.411.2-179.859.30000114F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.33Å; F12-T16 HydrophobicContact CE1-CG2 4.41Å; N14-T16 PolarHBondContact O-N 3.41Å; T16-R75 HydrophobicContact CG2-CG 4.41Å; T16-R75 PolarHBondContact O-NE 2.92Å; T16-R75 PolarHBondContact O-NH2 2.98Å; T16-Y78 HydrophobicContact CG2-CD1 3.46Å; T16-Y78 VanDerWaalsContact CG2-CD1 3.46Å; T16-Y78 HydrophobicContact CG2-CD2 4.4Å; T16-Y78 HydrophobicContact CG2-CE1 3.91Å; T16-Y78 HydrophobicContact CG2-CG 3.74Å
17E92.3Very high96.6Very high148 Ų14861.4 Ų61.469%0.69229%0.288SS*.THydrogen-bonded Turntrans-58.2-55.7-180-173.8-177.1-179.700110.2N14 R75N14-E17 HydrophobicContact CB-CB 4.34Å; N14-E17 WeakPolarHBondContact CB-OE2 3.4Å; N14-E17 WeakPolarHBondContact O-CB 3.1Å; N14-E17 PolarHBondContact O-N 3.41Å; E17-R75 PolarHBondContact O-NH2 2.63Å
18R96.6Very high96.5Very high148 Ų14862.9 Ų62.956%0.55829%0.294SS*.EExtended strand (participates in β ladder)trans-118.2125.7171.4-177.3179.1178.1-176.1-1.2110.2F13 D38F13-R18 HydrophobicContact CB-CB 4.26Å; F13-R18 HydrophobicContact CD2-CG 4.31Å; F13-R18 PolarHBondContact N-O 3.06Å; F13-R18 PolarHBondContact O-N 3Å; R18-D38 IonicContact NH2-OD2 3.19Å; R18-D38 PolarHBondContact NH2-OD2 3.41Å
19V97.9Very high96.3Very high9 Ų965.1 Ų65.16%0.05531%0.309CS..EExtended strand (participates in β ladder)trans-130.2129.7-178.8-176.30000108.8H11 F12 V70 C74 R75H11-V19 WeakPolarHBondContact O-CA 3.46Å; F12-V19 HydrophobicContact CD1-CB 4.48Å; F12-V19 HydrophobicContact CD1-CG1 4.05Å; F12-V19 HydrophobicContact CD1-CG2 3.7Å; F12-V19 HydrophobicContact CE1-CG1 3.87Å; F12-V19 HydrophobicContact CE1-CG2 4Å; F12-V19 HydrophobicContact CZ-CG1 4.48Å; V19-V70 HydrophobicContact CB-CG1 3.76Å; V19-V70 HydrophobicContact CG1-CG1 3.95Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; V19-R75 HydrophobicContact CG2-CG 3.96Å
20R98.3Very high96.3Very high73 Ų7368.5 Ų68.528%0.27533%0.325SS..EExtended strand (participates in β ladder)trans-115127.9174.4179.3-180177.5-161.63.6109.9C10 H11 D36 S37C10-R20 WeakPolarHBondContact CA-O 3.41Å; H11-R20 HydrophobicContact CB-CB 4.3Å; H11-R20 PolarHBondContact N-O 3.48Å; H11-R20 PolarHBondContact O-N 3.46Å; R20-D36 IonicContact CZ-OD1 3.75Å; R20-D36 IonicContact CZ-OD2 3.38Å; R20-D36 IonicContact NE-OD1 2.92Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.36Å; R20-D36 PolarHBondContact NE-OD2 3.03Å; R20-D36 IonicContact NH2-OD1 3.75Å; R20-D36 IonicContact NH2-OD2 2.63Å; R20-D36 PolarHBondContact NH2-OD2 3.23Å; R20-S37 WeakPolarHBondContact CA-OG 3.41Å
21F98.7Very high96.3Very high4 Ų467.7 Ų67.72%0.01832%0.318CS..EExtended strand (participates in β ladder)trans-103.8131176.4173.4-109.2000110.5R8 E9 D23 F35 S37 A69 V70 Y73R8-F21 HydrophobicContact CB-CE2 4.2Å; R8-F21 HydrophobicContact CG-CE2 4.49Å; R8-F21 HydrophobicContact CG-CZ 4.46Å; E9-F21 WeakPolarHBondContact O-CA 3.26Å; F21-D23 HydrophobicContact CE1-CB 3.9Å; F21-D23 HydrophobicContact CZ-CB 3.86Å; F21-F35 AromaticContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 4.04Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 2.9Å; F21-A69 HydrophobicContact CD1-CB 3.62Å; F21-A69 HydrophobicContact CD2-CB 4.27Å; F21-A69 HydrophobicContact CE1-CB 3.56Å; F21-A69 HydrophobicContact CE2-CB 4.21Å; F21-A69 HydrophobicContact CG-CB 3.98Å; F21-A69 HydrophobicContact CZ-CB 3.86Å; F21-V70 HydrophobicContact CB-CG2 4.02Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 HydrophobicContact CE2-CE1 4.43Å
22L98.6Very high96.4Very high12 Ų1265.4 Ų65.46%0.06331%0.306CS..EExtended strand (participates in β ladder)trans-122.3126.2174.5-63.3173.6000109.9R8 E9 R24 F35 D36R8-L22 CarbonylContact C-O 3.54Å; R8-L22 WeakPolarHBondContact CA-O 3.23Å; E9-L22 HydrophobicContact CB-CB 4.26Å; E9-L22 PolarHBondContact N-O 3.29Å; E9-L22 PolarHBondContact O-N 3.12Å; L22-R24 HydrophobicContact CB-CG 4.18Å; L22-F35 WeakPolarHBondContact CA-O 3.3Å; L22-D36 HydrophobicContact CD2-CB 3.85Å
23D98.6Very high96.5Very high0 Ų062 Ų620%029%0.291CS..EExtended strand (participates in β ladder)trans-115.1103.7169.4-170.427.8000107.9T7 R8 F21 Y25 R34 F35 R66T7-D23 WeakPolarHBondContact O-CA 3.41Å; R8-D23 WeakPolarHBondContact CG-OD1 3.46Å; R8-D23 IonicContact CZ-OD1 3.71Å; R8-D23 IonicContact NE-OD1 3.53Å; R8-D23 IonicContact NH2-OD1 3.5Å; R8-D23 PolarHBondContact NH2-OD1 3.26Å; F21-D23 HydrophobicContact CE1-CB 3.9Å; F21-D23 HydrophobicContact CZ-CB 3.86Å; D23-Y25 HydrophobicContact CB-CE2 4.41Å; D23-Y25 PolarHBondContact OD1-OH 3.5Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.42Å; D23-Y25 PolarHBondContact OD2-OH 2.67Å; D23-R34 CarbonylContact O-C 3.45Å; D23-R34 VanDerWaalsContact O-CA 3.3Å; D23-R34 WeakPolarHBondContact O-CA 3.3Å; D23-F35 HydrophobicContact CB-CB 4.14Å; D23-F35 PolarHBondContact N-O 3.28Å; D23-F35 PolarHBondContact O-N 3.35Å; D23-R66 IonicContact OD2-CZ 3.42Å; D23-R66 IonicContact OD2-NE 2.77Å; D23-R66 PolarHBondContact OD2-NE 3.27Å; D23-R66 IonicContact OD2-NH2 3.38Å; D23-R66 PolarHBondContact OD2-NH2 3.42Å
24R98.7Very high96.7Very high57 Ų5760.5 Ų60.522%0.21528%0.283CS..EExtended strand (participates in β ladder)trans-116.4141-169-58167.569.2-160.51.4110.2S6 T7 E9 L22 F26 E31 R34S6-R24 CarbonylContact C-O 3.54Å; S6-R24 WeakPolarHBondContact CA-O 3.42Å; S6-R24 WeakPolarHBondContact CB-O 3.43Å; T7-R24 PolarHBondContact N-O 3.04Å; T7-R24 PolarHBondContact O-N 3.22Å; E9-R24 WeakPolarHBondContact OE1-CD 3.5Å; E9-R24 IonicContact OE1-CZ 3.89Å; E9-R24 IonicContact OE1-NH1 2.95Å; E9-R24 PolarHBondContact OE1-NH1 3.38Å; E9-R24 IonicContact OE2-NH1 4Å; L22-R24 HydrophobicContact CB-CG 4.18Å; R24-F26 HydrophobicContact CB-CE2 3.61Å; R24-F26 HydrophobicContact CB-CZ 3.97Å; R24-E31 HydrophobicContact CB-CG 4.48Å; R24-E31 WeakPolarHBondContact CG-OE1 3.47Å; R24-E31 IonicContact CZ-OE1 2.78Å; R24-E31 IonicContact CZ-OE2 3.37Å; R24-E31 IonicContact NE-OE1 2.63Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.18Å; R24-E31 PolarHBondContact NE-OE2 2.83Å; R24-E31 IonicContact NH2-OE1 3.52Å; R24-E31 IonicContact NH2-OE2 2.71Å; R24-E31 PolarHBondContact NH2-OE2 3.16Å; R24-R34 HydrophobicContact CG-CB 4.08Å
25Y98.4Very high97.1Very high30 Ų3053.9 Ų53.912%0.11825%0.247CC..EExtended strand (participates in β ladder)trans-123.2133.6-176.8-61.5-104.3000109.9D23 E31 Y32 V33 F42 W56D23-Y25 HydrophobicContact CB-CE2 4.41Å; D23-Y25 PolarHBondContact OD1-OH 3.5Å; D23-Y25 WeakPolarHBondContact OD2-CE2 3.42Å; D23-Y25 PolarHBondContact OD2-OH 2.67Å; Y25-E31 WeakPolarHBondContact O-CA 3.49Å; Y25-Y32 VanDerWaalsContact O-CD1 3.3Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.4Å; Y25-Y32 PolarHBondContact O-N 3.38Å; Y25-V33 HydrophobicContact CD2-CG1 3.88Å; Y25-V33 HydrophobicContact CG-CG1 3.94Å; Y25-V33 PolarHBondContact N-O 3.33Å; Y25-F42 HydrophobicContact CE2-CE1 4.05Å; Y25-W56 AromaticContact CD1-CH2 3.79Å; Y25-W56 HydrophobicContact CD1-CH2 3.79Å; Y25-W56 HydrophobicContact CD1-CZ3 4.47Å; Y25-W56 AromaticContact CD2-CH2 3.94Å; Y25-W56 HydrophobicContact CD2-CH2 3.94Å; Y25-W56 AromaticContact CD2-CZ3 3.78Å; Y25-W56 HydrophobicContact CD2-CZ3 3.78Å; Y25-W56 AromaticContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CZ2 4.46Å; Y25-W56 HydrophobicContact CE1-CZ3 4.37Å; Y25-W56 AromaticContact CE2-CH2 3.92Å; Y25-W56 HydrophobicContact CE2-CH2 3.92Å; Y25-W56 AromaticContact CE2-CZ3 3.71Å; Y25-W56 HydrophobicContact CE2-CZ3 3.71Å; Y25-W56 AromaticContact CG-CH2 3.92Å; Y25-W56 HydrophobicContact CG-CH2 3.92Å; Y25-W56 HydrophobicContact CG-CZ3 4.21Å; Y25-W56 AromaticContact CZ-CH2 3.82Å
26F98.4Very high97.5Very high15 Ų1553 Ų537%0.06624%0.235CC..EExtended strand (participates in β ladder)trans-126.4137.7-171.2-59.4-98.6000111.1E4 Y5 T7 R24 E30 E31E4-F26 WeakPolarHBondContact CA-O 3.34Å; Y5-F26 HydrophobicContact CD1-CB 3.82Å; Y5-F26 HydrophobicContact CD2-CB 4.21Å; Y5-F26 AromaticContact CD2-CD2 3.72Å; Y5-F26 HydrophobicContact CD2-CD2 3.72Å; Y5-F26 HydrophobicContact CD2-CE2 4.4Å; Y5-F26 HydrophobicContact CD2-CG 4.18Å; Y5-F26 HydrophobicContact CE1-CB 3.45Å; Y5-F26 VanDerWaalsContact CE1-CB 3.45Å; Y5-F26 HydrophobicContact CE1-CD2 4.48Å; Y5-F26 AromaticContact CE1-CG 3.98Å; Y5-F26 HydrophobicContact CE1-CG 3.98Å; Y5-F26 HydrophobicContact CE2-CB 3.86Å; Y5-F26 HydrophobicContact CE2-CD1 4.2Å; Y5-F26 AromaticContact CE2-CD2 3.28Å; Y5-F26 HydrophobicContact CE2-CD2 3.28Å; Y5-F26 AromaticContact CE2-CE2 3.77Å; Y5-F26 HydrophobicContact CE2-CE2 3.77Å; Y5-F26 AromaticContact CE2-CG 3.53Å; Y5-F26 HydrophobicContact CE2-CG 3.53Å; Y5-F26 HydrophobicContact CE2-CZ 4.4Å; Y5-F26 HydrophobicContact CG-CB 4.19Å; Y5-F26 HydrophobicContact CG-CD2 4.47Å; Y5-F26 VanDerWaalsContact CZ-CB 3.45Å; Y5-F26 AromaticContact CZ-CD1 3.84Å; Y5-F26 AromaticContact CZ-CD2 3.72Å; Y5-F26 AromaticContact CZ-CG 3.4Å; Y5-F26 VanDerWaalsContact CZ-CG 3.4Å; Y5-F26 PolarHBondContact N-O 3.39Å; Y5-F26 VanDerWaalsContact N-O 3.16Å; Y5-F26 PolarHBondContact O-N 2.79Å; Y5-F26 WeakPolarHBondContact OH-CD1 3.04Å; Y5-F26 WeakPolarHBondContact OH-CG 3.46Å; T7-F26 HydrophobicContact CG2-CE2 3.92Å; R24-F26 HydrophobicContact CB-CE2 3.61Å; R24-F26 HydrophobicContact CB-CZ 3.97Å; F26-E30 CarbonylContact C-O 3.51Å; F26-E30 VanDerWaalsContact CA-O 3.26Å; F26-E30 WeakPolarHBondContact CA-O 3.25Å; F26-E31 HydrophobicContact CD1-CB 3.73Å; F26-E31 HydrophobicContact CD1-CG 4.31Å; F26-E31 HydrophobicContact CE1-CB 3.61Å; F26-E31 HydrophobicContact CE1-CG 4.02Å; F26-E31 HydrophobicContact CZ-CB 4.36Å; F26-E31 HydrophobicContact CZ-CG 4.28Å
27Y96.9Very high97.7Very high85 Ų8551.6 Ų51.633%0.33323%0.227SC..EExtended strand (participates in β ladder)trans-123.4117.1171.9-174.3-103.6000108.2F2 Q29 E30 L48F2-Y27 HydrophobicContact CD1-CE2 4.41Å; F2-Y27 AromaticContact CD1-CZ 3.8Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.25Å; F2-Y27 VanDerWaalsContact CE1-OH 3.27Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.43Å; Y27-Q29 VanDerWaalsContact C-N 3.29Å; Y27-Q29 PolarHBondContact O-N 3.2Å; Y27-E30 PolarHBondContact N-O 3.17Å; Y27-E30 WeakPolarHBondContact O-CB 3.38Å; Y27-E30 PolarHBondContact O-N 3.02Å; Y27-L48 HydrophobicContact CD1-CD2 4.07Å; Y27-L48 HydrophobicContact CG-CD2 4.26Å
28N95.9Very high98Very high69 Ų6948.5 Ų48.537%0.36922%0.216SC..THydrogen-bonded Turntrans49.846.4-174.7-62.1-35.9000113.7F2 L3 E30F2-N28 WeakPolarHBondContact CA-OD1 3.27Å; L3-N28 PolarHBondContact N-OD1 2.98Å; L3-N28 PolarHBondContact O-N 3.44Å; N28-E30 PolarHBondContact O-N 3.23Å
29Q95.3Very high98.1Very high153 Ų15345.5 Ų45.572%0.71521%0.213SC*.THydrogen-bonded Turntrans71-5.8-178.1-48.3172.722.100115Y27Y27-Q29 VanDerWaalsContact C-N 3.29Å; Y27-Q29 PolarHBondContact O-N 3.2Å
30E97.6Very high98.1Very high122 Ų12245.6 Ų45.657%0.5722%0.216SC*.EExtended strand (participates in β ladder)trans-88.7122.9173-170.8175.1-177.500109.8F26 Y27 N28 Y32 T46F26-E30 CarbonylContact C-O 3.51Å; F26-E30 VanDerWaalsContact CA-O 3.26Å; F26-E30 WeakPolarHBondContact CA-O 3.25Å; Y27-E30 PolarHBondContact N-O 3.17Å; Y27-E30 WeakPolarHBondContact O-CB 3.38Å; Y27-E30 PolarHBondContact O-N 3.02Å; N28-E30 PolarHBondContact O-N 3.23Å; E30-Y32 PolarHBondContact O-N 3.2Å; E30-T46 HydrophobicContact CG-CG2 4.06Å; E30-T46 VanDerWaalsContact OE1-CG2 3.24Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.42Å
31E98.5Very high98.1Very high18 Ų1844.7 Ų44.78%0.08422%0.215CC..EExtended strand (participates in β ladder)trans-71.8122.3174.7-170.8-178.3175.400109.5R24 Y25 F26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.48Å; R24-E31 WeakPolarHBondContact CG-OE1 3.47Å; R24-E31 IonicContact CZ-OE1 2.78Å; R24-E31 IonicContact CZ-OE2 3.37Å; R24-E31 IonicContact NE-OE1 2.63Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.18Å; R24-E31 PolarHBondContact NE-OE2 2.83Å; R24-E31 IonicContact NH2-OE1 3.52Å; R24-E31 IonicContact NH2-OE2 2.71Å; R24-E31 PolarHBondContact NH2-OE2 3.16Å; Y25-E31 WeakPolarHBondContact O-CA 3.49Å; F26-E31 HydrophobicContact CD1-CB 3.73Å; F26-E31 HydrophobicContact CD1-CG 4.31Å; F26-E31 HydrophobicContact CE1-CB 3.61Å; F26-E31 HydrophobicContact CE1-CG 4.02Å; F26-E31 HydrophobicContact CZ-CB 4.36Å; F26-E31 HydrophobicContact CZ-CG 4.28Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 IonicContact OE1-CZ 2.69Å; E31-R34 IonicContact OE1-NE 3.04Å; E31-R34 PolarHBondContact OE1-NE 3.09Å; E31-R34 IonicContact OE1-NH2 3.87Å; E31-R34 PolarHBondContact OE1-NH2 2.86Å; E31-R34 VanDerWaalsContact OE1-NH2 3.11Å; E31-R34 IonicContact OE2-CZ 3.98Å; E31-R34 IonicContact OE2-NE 3.11Å; E31-R34 IonicContact OE2-NH2 2.73Å; E31-R34 PolarHBondContact OE2-NH2 2.94Å; E31-V45 HydrophobicContact CB-CG1 4.42Å; E31-V45 HydrophobicContact CG-CB 4.45Å; E31-V45 HydrophobicContact CG-CG2 4Å; E31-V45 WeakPolarHBondContact O-CB 3.28Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å
32Y98.5Very high98.1Very high25 Ų2544.5 Ų44.510%0.09821%0.214CC..EExtended strand (participates in β ladder)trans-107.6-28.1-176.768.1-91.4000113.5E4 Y25 E30 V45 T46 L48 G49E4-Y32 PolarHBondContact OE1-OH 3.3Å; Y25-Y32 VanDerWaalsContact O-CD1 3.3Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.4Å; Y25-Y32 PolarHBondContact O-N 3.38Å; E30-Y32 PolarHBondContact O-N 3.2Å; Y32-V45 PolarHBondContact O-N 2.88Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.22Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.49Å; Y32-T46 PolarHBondContact O-N 3.01Å; Y32-L48 HydrophobicContact CG-CD2 4.47Å; Y32-G49 WeakPolarHBondContact O-CA 3.36Å
33V98.8Very high98.1Very high0 Ų051 Ų510%024%0.238CC..EExtended strand (participates in β ladder)trans-150.6147.9176.863.90000110.6Y25 F42 R43 A52 A53 W56Y25-V33 HydrophobicContact CD2-CG1 3.88Å; Y25-V33 HydrophobicContact CG-CG1 3.94Å; Y25-V33 PolarHBondContact N-O 3.33Å; V33-F42 HydrophobicContact CG2-CB 4.29Å; V33-F42 HydrophobicContact CG2-CD1 4.28Å; V33-R43 WeakPolarHBondContact CA-O 3.36Å; V33-A52 HydrophobicContact CG1-CB 4.45Å; V33-A53 HydrophobicContact CG2-CB 4.02Å; V33-W56 HydrophobicContact CB-CZ3 4.42Å; V33-W56 HydrophobicContact CG1-CE3 4.43Å; V33-W56 HydrophobicContact CG1-CH2 3.89Å; V33-W56 HydrophobicContact CG1-CZ3 3.46Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.46Å; V33-W56 HydrophobicContact CG2-CE3 4.27Å; V33-W56 HydrophobicContact CG2-CZ3 4.03Å
34R98.7Very high98.1Very high75 Ų7553 Ų5328%0.28326%0.255SS..EExtended strand (participates in β ladder)trans-140.6148.917570178.167.3176.16.6112.5D23 R24 E31 F42 R43 V45D23-R34 CarbonylContact O-C 3.45Å; D23-R34 VanDerWaalsContact O-CA 3.3Å; D23-R34 WeakPolarHBondContact O-CA 3.3Å; R24-R34 HydrophobicContact CG-CB 4.08Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 IonicContact OE1-CZ 2.69Å; E31-R34 IonicContact OE1-NE 3.04Å; E31-R34 PolarHBondContact OE1-NE 3.09Å; E31-R34 IonicContact OE1-NH2 3.87Å; E31-R34 PolarHBondContact OE1-NH2 2.86Å; E31-R34 VanDerWaalsContact OE1-NH2 3.11Å; E31-R34 IonicContact OE2-CZ 3.98Å; E31-R34 IonicContact OE2-NE 3.11Å; E31-R34 IonicContact OE2-NH2 2.73Å; E31-R34 PolarHBondContact OE2-NH2 2.94Å; R34-F42 CarbonylContact O-C 3.46Å; R34-F42 WeakPolarHBondContact O-CA 3.44Å; R34-R43 PolarHBondContact N-O 3.23Å; R34-R43 PolarHBondContact O-N 2.95Å; R34-V45 HydrophobicContact CB-CG2 4.48Å; R34-V45 HydrophobicContact CG-CG2 4.11Å
35F98.8Very high98.1Very high0 Ų053.4 Ų53.40%026%0.263CS..EExtended strand (participates in β ladder)trans-99.5137.2154.7179.3-88000108.9F21 L22 D23 G40 F42 L63 R66 R67F21-F35 AromaticContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CD1 3.94Å; F21-F35 HydrophobicContact CD1-CE1 4.04Å; F21-F35 HydrophobicContact CE1-CD1 4.11Å; F21-F35 HydrophobicContact CE1-CE1 4.47Å; L22-F35 WeakPolarHBondContact CA-O 3.3Å; D23-F35 HydrophobicContact CB-CB 4.14Å; D23-F35 PolarHBondContact N-O 3.28Å; D23-F35 PolarHBondContact O-N 3.35Å; F35-G40 VanDerWaalsContact CE2-C 3.41Å; F35-F42 HydrophobicContact CB-CD1 3.66Å; F35-F42 HydrophobicContact CB-CD2 4.42Å; F35-F42 HydrophobicContact CB-CE1 3.57Å; F35-F42 HydrophobicContact CB-CE2 4.33Å; F35-F42 HydrophobicContact CB-CG 4.12Å; F35-F42 HydrophobicContact CB-CZ 3.93Å; F35-F42 HydrophobicContact CD2-CD2 4.03Å; F35-F42 HydrophobicContact CD2-CE2 4.04Å; F35-F42 HydrophobicContact CD2-CG 4.38Å; F35-F42 HydrophobicContact CD2-CZ 4.41Å; F35-F42 HydrophobicContact CG-CZ 4.49Å; F35-L63 HydrophobicContact CD2-CD1 4.41Å; F35-L63 HydrophobicContact CE2-CD1 3.99Å; F35-R66 HydrophobicContact CD1-CB 3.98Å; F35-R66 HydrophobicContact CD2-CB 3.8Å; F35-R66 HydrophobicContact CD2-CG 4.48Å; F35-R66 HydrophobicContact CE1-CB 3.83Å; F35-R66 WeakPolarHBondContact CE1-O 3.43Å; F35-R66 HydrophobicContact CE2-CB 3.64Å; F35-R66 HydrophobicContact CG-CB 3.98Å; F35-R66 HydrophobicContact CZ-CB 3.66Å; F35-R67 HydrophobicContact CE2-CG 4.36Å; F35-R67 HydrophobicContact CZ-CG 3.92Å
36D98.6Very high98.1Very high15 Ų1553.5 Ų53.58%0.0827%0.267CS..EExtended strand (participates in β ladder)trans-127.4122.7174.6-173.5-13000109.1R20 L22 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.75Å; R20-D36 IonicContact CZ-OD2 3.38Å; R20-D36 IonicContact NE-OD1 2.92Å; R20-D36 PolarHBondContact NE-OD1 3.31Å; R20-D36 IonicContact NE-OD2 3.36Å; R20-D36 PolarHBondContact NE-OD2 3.03Å; R20-D36 IonicContact NH2-OD1 3.75Å; R20-D36 IonicContact NH2-OD2 2.63Å; R20-D36 PolarHBondContact NH2-OD2 3.23Å; L22-D36 HydrophobicContact CD2-CB 3.85Å; D36-D38 PolarHBondContact O-N 3.05Å; D36-D38 PolarHBondContact OD1-N 2.92Å; D36-D38 VanDerWaalsContact OD1-N 3.11Å; D36-V39 HydrophobicContact CB-CB 4.25Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.58Å; D36-V39 PolarHBondContact O-N 3.49Å; D36-G40 PolarHBondContact O-N 2.94Å
37S98.4Very high98Very high26 Ų2659.2 Ų59.218%0.18229%0.294CS..THydrogen-bonded Turntrans-61.4-27.9-178.761.70000113.4R20 F21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.41Å; F21-S37 PolarHBondContact N-OG 2.89Å; F21-S37 PolarHBondContact O-N 3.33Å; F21-S37 PolarHBondContact O-OG 2.9Å; S37-V39 PolarHBondContact O-N 3.19Å; S37-V70 VanDerWaalsContact CB-CG2 3.48Å
38D98.1Very high98Very high83 Ų8360.3 Ų60.344%0.44431%0.305SS..THydrogen-bonded Turntrans-71.3-21.4177.3-7411.1000111.3R18 D36R18-D38 IonicContact NH2-OD2 3.19Å; R18-D38 PolarHBondContact NH2-OD2 3.41Å; D36-D38 PolarHBondContact O-N 3.05Å; D36-D38 PolarHBondContact OD1-N 2.92Å; D36-D38 VanDerWaalsContact OD1-N 3.11Å
39V98.3Very high98.1Very high84 Ų8457 Ų5751%0.50929%0.288SS..THydrogen-bonded Turntrans-98.2-36.6176-175.30000111.4D36 S37 E41D36-V39 HydrophobicContact CB-CB 4.25Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.58Å; D36-V39 PolarHBondContact O-N 3.49Å; S37-V39 PolarHBondContact O-N 3.19Å; V39-E41 HydrophobicContact CG1-CG 3.98Å
40G98.3Very high98.3Very high11 Ų1155.5 Ų55.511%0.11328%0.275CS..THydrogen-bonded Turntrans83.114.217700000115.1F35 D36 L63 R67F35-G40 VanDerWaalsContact CE2-C 3.41Å; D36-G40 PolarHBondContact O-N 2.94Å; G40-L63 WeakPolarHBondContact O-CD1 3.45Å; G40-R67 PolarHBondContact O-NE 2.03Å; G40-R67 PolarHBondContact O-NH2 2.85Å
41E98.6Very high98.3Very high54 Ų5453.8 Ų53.825%0.25228%0.275SS..EExtended strand (participates in β ladder)trans-156168.2177.461.1177-158.400113.7V39 R43 L63V39-E41 HydrophobicContact CG1-CG 3.98Å; E41-R43 IonicContact OE1-CZ 2.74Å; E41-R43 IonicContact OE1-NE 3.95Å; E41-R43 PolarHBondContact OE1-NE 3.34Å; E41-R43 IonicContact OE1-NH2 3.01Å; E41-R43 PolarHBondContact OE1-NH2 3.18Å; E41-L63 HydrophobicContact CB-CD1 4Å
42F98.7Very high98.3Very high1 Ų154 Ų540%0.00428%0.279CS..EExtended strand (participates in β ladder)trans-77.6135.1175.2-69.5-90.3000111.1Y25 V33 R34 F35 A53 W56 N57 L62 L63 R66Y25-F42 HydrophobicContact CE2-CE1 4.05Å; V33-F42 HydrophobicContact CG2-CB 4.29Å; V33-F42 HydrophobicContact CG2-CD1 4.28Å; R34-F42 CarbonylContact O-C 3.46Å; R34-F42 WeakPolarHBondContact O-CA 3.44Å; F35-F42 HydrophobicContact CB-CD1 3.66Å; F35-F42 HydrophobicContact CB-CD2 4.42Å; F35-F42 HydrophobicContact CB-CE1 3.57Å; F35-F42 HydrophobicContact CB-CE2 4.33Å; F35-F42 HydrophobicContact CB-CG 4.12Å; F35-F42 HydrophobicContact CB-CZ 3.93Å; F35-F42 HydrophobicContact CD2-CD2 4.03Å; F35-F42 HydrophobicContact CD2-CE2 4.04Å; F35-F42 HydrophobicContact CD2-CG 4.38Å; F35-F42 HydrophobicContact CD2-CZ 4.41Å; F35-F42 HydrophobicContact CG-CZ 4.49Å; F42-A53 HydrophobicContact CB-CB 4.32Å; F42-W56 HydrophobicContact CB-CE3 4.49Å; F42-W56 HydrophobicContact CD1-CD2 4.46Å; F42-W56 AromaticContact CD1-CE3 3.36Å; F42-W56 HydrophobicContact CD1-CE3 3.36Å; F42-W56 AromaticContact CD1-CZ3 3.81Å; F42-W56 HydrophobicContact CD1-CZ3 3.81Å; F42-W56 HydrophobicContact CD2-CB 3.74Å; F42-W56 HydrophobicContact CD2-CE3 4.36Å; F42-W56 HydrophobicContact CE1-CD2 4.37Å; F42-W56 AromaticContact CE1-CE3 3.43Å; F42-W56 HydrophobicContact CE1-CE3 3.43Å; F42-W56 VanDerWaalsContact CE1-CE3 3.43Å; F42-W56 AromaticContact CE1-CZ3 3.74Å; F42-W56 HydrophobicContact CE1-CZ3 3.74Å; F42-W56 HydrophobicContact CE2-CB 3.96Å; F42-W56 HydrophobicContact CE2-CE3 4.43Å; F42-W56 HydrophobicContact CG-CB 4.14Å; F42-W56 AromaticContact CG-CE3 3.83Å; F42-W56 HydrophobicContact CG-CE3 3.83Å; F42-W56 AromaticContact CZ-CE3 3.99Å; F42-W56 HydrophobicContact CZ-CE3 3.99Å; F42-N57 WeakPolarHBondContact CB-OD1 3.39Å; F42-N57 PolarHBondContact N-OD1 3.2Å; F42-N57 PolarHBondContact O-ND2 2.94Å; F42-L62 HydrophobicContact CE2-CD2 4.31Å; F42-L62 HydrophobicContact CE2-CG 4.32Å; F42-L63 HydrophobicContact CD2-CD1 4.44Å; F42-R66 HydrophobicContact CE2-CG 4.02Å; F42-R66 HydrophobicContact CZ-CG 3.84Å
43R98.7Very high98.3Very high147 Ų14753.1 Ų53.156%0.55528%0.277SS*.EExtended strand (participates in β ladder)trans-127.4131.7175.3-70.6-69.3-179.9151.2-3.9109.8V33 R34 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.36Å; R34-R43 PolarHBondContact N-O 3.23Å; R34-R43 PolarHBondContact O-N 2.95Å; E41-R43 IonicContact OE1-CZ 2.74Å; E41-R43 IonicContact OE1-NE 3.95Å; E41-R43 PolarHBondContact OE1-NE 3.34Å; E41-R43 IonicContact OE1-NH2 3.01Å; E41-R43 PolarHBondContact OE1-NH2 3.18Å; R43-V45 PolarHBondContact O-N 3.15Å
44A98.5Very high98.3Very high43 Ų4359 Ų5936%0.35531%0.305SS..EExtended strand (participates in β ladder)trans-65.6130.6169.700000108.9R50 A53A44-R50 HydrophobicContact CB-CB 4.34Å; A44-A53 HydrophobicContact CB-CB 4.34Å
45V98.3Very high98.3Very high65 Ų6560.6 Ų60.639%0.39432%0.315SS..SBendtrans-90.6-31.7173179.70000109.6E31 Y32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.42Å; E31-V45 HydrophobicContact CG-CB 4.45Å; E31-V45 HydrophobicContact CG-CG2 4Å; E31-V45 WeakPolarHBondContact O-CB 3.28Å; E31-V45 WeakPolarHBondContact O-CG1 3.34Å; Y32-V45 PolarHBondContact O-N 2.88Å; R34-V45 HydrophobicContact CB-CG2 4.48Å; R34-V45 HydrophobicContact CG-CG2 4.11Å; R43-V45 PolarHBondContact O-N 3.15Å
46T98.1Very high98.3Very high33 Ų3362.9 Ų62.920%0.20232%0.324CS..SBendtrans-130.2165.3174.969.20000109.6E30 E31 Y32 L48 G49E30-T46 HydrophobicContact CG-CG2 4.06Å; E30-T46 VanDerWaalsContact OE1-CG2 3.24Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.42Å; E31-T46 WeakPolarHBondContact O-CG2 3.36Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.22Å; Y32-T46 WeakPolarHBondContact CB-OG1 3.49Å; Y32-T46 PolarHBondContact O-N 3.01Å; T46-L48 PolarHBondContact O-N 2.81Å; T46-L48 VanDerWaalsContact O-N 3.17Å; T46-G49 PolarHBondContact O-N 2.84Å
47E97.4Very high98.3Very high135 Ų13564.1 Ų64.163%0.63133%0.331SS*.G310 helixtrans-58.5-30.3179.3-69.8-57.9143.900113.1G49 R50E47-G49 PolarHBondContact O-N 2.93Å; E47-R50 VanDerWaalsContact CD-NH2 3.29Å; E47-R50 WeakPolarHBondContact O-CB 3.35Å; E47-R50 PolarHBondContact O-N 2.88Å; E47-R50 IonicContact OE1-NH2 2.93Å; E47-R50 PolarHBondContact OE1-NH2 2.96Å; E47-R50 IonicContact OE2-CZ 3.28Å; E47-R50 VanDerWaalsContact OE2-CZ 3.28Å; E47-R50 IonicContact OE2-NE 2.88Å; E47-R50 PolarHBondContact OE2-NE 2.82Å; E47-R50 IonicContact OE2-NH2 2.84Å; E47-R50 PolarHBondContact OE2-NH2 3.47Å
48L96.3Very high98.3Very high108 Ų10867 Ų6757%0.56535%0.35SS*.G310 helixtrans-57.9-33.4176.1-177.466.4000112.3Y27 Y32 T46 P51Y27-L48 HydrophobicContact CD1-CD2 4.07Å; Y27-L48 HydrophobicContact CG-CD2 4.26Å; Y32-L48 HydrophobicContact CG-CD2 4.47Å; T46-L48 PolarHBondContact O-N 2.81Å; T46-L48 VanDerWaalsContact O-N 3.17Å; L48-P51 WeakPolarHBondContact O-CD 3.41Å
49G98.3Very high98.3Very high0 Ų066.7 Ų66.70%035%0.346CS..G310 helixtrans-85.3-6.5-177.700000115.6Y32 T46 E47 A52 A53Y32-G49 WeakPolarHBondContact O-CA 3.36Å; T46-G49 PolarHBondContact O-N 2.84Å; E47-G49 PolarHBondContact O-N 2.93Å; G49-A52 PolarHBondContact O-N 2.84Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 2.87Å
50R98.6Very high98.3Very high121 Ų12170.5 Ų70.546%0.45736%0.356SS..Hα-helixtrans-57-48.6-178.4-177-171.8-62.6-970.5112.8A44 E47 A52 A53 E54A44-R50 HydrophobicContact CB-CB 4.34Å; E47-R50 VanDerWaalsContact CD-NH2 3.29Å; E47-R50 WeakPolarHBondContact O-CB 3.35Å; E47-R50 PolarHBondContact O-N 2.88Å; E47-R50 IonicContact OE1-NH2 2.93Å; E47-R50 PolarHBondContact OE1-NH2 2.96Å; E47-R50 IonicContact OE2-CZ 3.28Å; E47-R50 VanDerWaalsContact OE2-CZ 3.28Å; E47-R50 IonicContact OE2-NE 2.88Å; E47-R50 PolarHBondContact OE2-NE 2.82Å; E47-R50 IonicContact OE2-NH2 2.84Å; E47-R50 PolarHBondContact OE2-NH2 3.47Å; R50-A52 VanDerWaalsContact C-N 3.3Å; R50-A52 PolarHBondContact O-N 3.38Å; R50-A53 PolarHBondContact O-N 2.91Å; R50-E54 WeakPolarHBondContact CG-OE1 3.44Å; R50-E54 WeakPolarHBondContact O-CG 3.46Å; R50-E54 PolarHBondContact O-N 2.77Å
51P98.5Very high98.3Very high86 Ų8675.6 Ų75.656%0.55838%0.381SS*.Hα-helixtrans-63.2-37178.6-20.934000112.7L48 H55L48-P51 WeakPolarHBondContact O-CD 3.41Å; P51-H55 VanDerWaalsContact O-CB 3.23Å; P51-H55 WeakPolarHBondContact O-CB 3.46Å; P51-H55 PolarHBondContact O-N 3.11Å
52A98.3Very high98.3Very high21 Ų2174.4 Ų74.417%0.17438%0.376CS..Hα-helixtrans-67.5-45.9178.500000111.3V33 G49 R50 H55 W56V33-A52 HydrophobicContact CG1-CB 4.45Å; G49-A52 PolarHBondContact O-N 2.84Å; R50-A52 VanDerWaalsContact C-N 3.3Å; R50-A52 PolarHBondContact O-N 3.38Å; A52-H55 PolarHBondContact O-N 3.4Å; A52-W56 HydrophobicContact CB-CD2 4.47Å; A52-W56 HydrophobicContact CB-CE3 4.44Å; A52-W56 HydrophobicContact CB-CH2 4.33Å; A52-W56 HydrophobicContact CB-CZ2 4.32Å; A52-W56 HydrophobicContact CB-CZ3 4.4Å; A52-W56 WeakPolarHBondContact O-CB 3.37Å; A52-W56 PolarHBondContact O-N 2.83Å
53A98.7Very high98.3Very high8 Ų875.1 Ų75.17%0.06638%0.38CS..Hα-helixtrans-60.7-46.8177.900000111.7V33 F42 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 4.02Å; F42-A53 HydrophobicContact CB-CB 4.32Å; A44-A53 HydrophobicContact CB-CB 4.34Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 2.87Å; R50-A53 PolarHBondContact O-N 2.91Å; A53-N57 VanDerWaalsContact O-CB 3.25Å; A53-N57 WeakPolarHBondContact O-CB 3.24Å; A53-N57 PolarHBondContact O-N 3.2Å; A53-N57 PolarHBondContact O-ND2 3.25Å; A53-N57 VanDerWaalsContact O-ND2 3.15Å
54E98.6Very high98.2Very high123 Ų12373.1 Ų73.158%0.57538%0.377SS*.Hα-helixtrans-61.2-49.1177.2-72.4172.3-171.800111.5R50 W56 N57 S58R50-E54 WeakPolarHBondContact CG-OE1 3.44Å; R50-E54 WeakPolarHBondContact O-CG 3.46Å; R50-E54 PolarHBondContact O-N 2.77Å; E54-W56 PolarHBondContact O-N 2.94Å; E54-N57 PolarHBondContact O-N 2.74Å; E54-S58 PolarHBondContact O-N 3.01Å
55H98.6Very high98.2Very high108 Ų10878.8 Ų78.850%0.539%0.389SS..Hα-helixtrans-62.3-44.3179.8-179.159000112.6P51 A52 S58 Q59P51-H55 VanDerWaalsContact O-CB 3.23Å; P51-H55 WeakPolarHBondContact O-CB 3.46Å; P51-H55 PolarHBondContact O-N 3.11Å; A52-H55 PolarHBondContact O-N 3.4Å; H55-S58 PolarHBondContact O-N 2.81Å; H55-S58 PolarHBondContact O-OG 3.27Å; H55-Q59 PolarHBondContact CD2-NE2 2.63Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.26Å; H55-Q59 PolarHBondContact CE1-NE2 2.96Å; H55-Q59 PolarHBondContact NE2-NE2 2.69Å; H55-Q59 PolarHBondContact O-NE2 2.91Å
56W98.6Very high98.2Very high48 Ų4878.1 Ų78.118%0.18238%0.379CS..Hα-helixtrans-72.1-36.5-179.6-64.5-19.5000112.8Y25 V33 F42 A52 E54 S58 Q59 L62Y25-W56 AromaticContact CD1-CH2 3.79Å; Y25-W56 HydrophobicContact CD1-CH2 3.79Å; Y25-W56 HydrophobicContact CD1-CZ3 4.47Å; Y25-W56 AromaticContact CD2-CH2 3.94Å; Y25-W56 HydrophobicContact CD2-CH2 3.94Å; Y25-W56 AromaticContact CD2-CZ3 3.78Å; Y25-W56 HydrophobicContact CD2-CZ3 3.78Å; Y25-W56 AromaticContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CH2 3.73Å; Y25-W56 HydrophobicContact CE1-CZ2 4.46Å; Y25-W56 HydrophobicContact CE1-CZ3 4.37Å; Y25-W56 AromaticContact CE2-CH2 3.92Å; Y25-W56 HydrophobicContact CE2-CH2 3.92Å; Y25-W56 AromaticContact CE2-CZ3 3.71Å; Y25-W56 HydrophobicContact CE2-CZ3 3.71Å; Y25-W56 AromaticContact CG-CH2 3.92Å; Y25-W56 HydrophobicContact CG-CH2 3.92Å; Y25-W56 HydrophobicContact CG-CZ3 4.21Å; Y25-W56 AromaticContact CZ-CH2 3.82Å; V33-W56 HydrophobicContact CB-CZ3 4.42Å; V33-W56 HydrophobicContact CG1-CE3 4.43Å; V33-W56 HydrophobicContact CG1-CH2 3.89Å; V33-W56 HydrophobicContact CG1-CZ3 3.46Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.46Å; V33-W56 HydrophobicContact CG2-CE3 4.27Å; V33-W56 HydrophobicContact CG2-CZ3 4.03Å; F42-W56 HydrophobicContact CB-CE3 4.49Å; F42-W56 HydrophobicContact CD1-CD2 4.46Å; F42-W56 AromaticContact CD1-CE3 3.36Å; F42-W56 HydrophobicContact CD1-CE3 3.36Å; F42-W56 AromaticContact CD1-CZ3 3.81Å; F42-W56 HydrophobicContact CD1-CZ3 3.81Å; F42-W56 HydrophobicContact CD2-CB 3.74Å; F42-W56 HydrophobicContact CD2-CE3 4.36Å; F42-W56 HydrophobicContact CE1-CD2 4.37Å; F42-W56 AromaticContact CE1-CE3 3.43Å; F42-W56 HydrophobicContact CE1-CE3 3.43Å; F42-W56 VanDerWaalsContact CE1-CE3 3.43Å; F42-W56 AromaticContact CE1-CZ3 3.74Å; F42-W56 HydrophobicContact CE1-CZ3 3.74Å; F42-W56 HydrophobicContact CE2-CB 3.96Å; F42-W56 HydrophobicContact CE2-CE3 4.43Å; F42-W56 HydrophobicContact CG-CB 4.14Å; F42-W56 AromaticContact CG-CE3 3.83Å; F42-W56 HydrophobicContact CG-CE3 3.83Å; F42-W56 AromaticContact CZ-CE3 3.99Å; F42-W56 HydrophobicContact CZ-CE3 3.99Å; A52-W56 HydrophobicContact CB-CD2 4.47Å; A52-W56 HydrophobicContact CB-CE3 4.44Å; A52-W56 HydrophobicContact CB-CH2 4.33Å; A52-W56 HydrophobicContact CB-CZ2 4.32Å; A52-W56 HydrophobicContact CB-CZ3 4.4Å; A52-W56 WeakPolarHBondContact O-CB 3.37Å; A52-W56 PolarHBondContact O-N 2.83Å; E54-W56 PolarHBondContact O-N 2.94Å; W56-S58 VanDerWaalsContact C-N 3.27Å; W56-S58 PolarHBondContact O-N 2.75Å; W56-Q59 PolarHBondContact O-N 2.9Å; W56-Q59 VanDerWaalsContact O-N 3.12Å; W56-L62 HydrophobicContact CB-CD2 3.79Å; W56-L62 HydrophobicContact CG-CD2 3.86Å
57N98.7Very high98.3Very high42 Ų4281.4 Ų81.423%0.22539%0.388CS..Hα-helixtrans-68.1-27.6175-72.3-24.5000112.5F42 A53 E54 Q59F42-N57 WeakPolarHBondContact CB-OD1 3.39Å; F42-N57 PolarHBondContact N-OD1 3.2Å; F42-N57 PolarHBondContact O-ND2 2.94Å; A53-N57 VanDerWaalsContact O-CB 3.25Å; A53-N57 WeakPolarHBondContact O-CB 3.24Å; A53-N57 PolarHBondContact O-N 3.2Å; A53-N57 PolarHBondContact O-ND2 3.25Å; A53-N57 VanDerWaalsContact O-ND2 3.15Å; E54-N57 PolarHBondContact O-N 2.74Å; N57-Q59 PolarHBondContact O-N 3.29Å
58S98.4Very high98.3Very high85 Ų8577 Ų7759%0.59437%0.374SS*.Hα-helixtrans-68.7-20.3172.678.90000113.5E54 H55 W56 K60E54-S58 PolarHBondContact O-N 3.01Å; H55-S58 PolarHBondContact O-N 2.81Å; H55-S58 PolarHBondContact O-OG 3.27Å; W56-S58 VanDerWaalsContact C-N 3.27Å; W56-S58 PolarHBondContact O-N 2.75Å; S58-K60 PolarHBondContact O-N 3.29Å
59Q98.6Very high98.4Very high77 Ų7772.1 Ų72.136%0.3635%0.35SS..  trans-9190.5-179.3-69.917572.400110.8H55 W56 N57 D61 L62 L63H55-Q59 PolarHBondContact CD2-NE2 2.63Å; H55-Q59 VanDerWaalsContact CD2-NE2 3.26Å; H55-Q59 PolarHBondContact CE1-NE2 2.96Å; H55-Q59 PolarHBondContact NE2-NE2 2.69Å; H55-Q59 PolarHBondContact O-NE2 2.91Å; W56-Q59 PolarHBondContact O-N 2.9Å; W56-Q59 VanDerWaalsContact O-N 3.12Å; N57-Q59 PolarHBondContact O-N 3.29Å; Q59-D61 VanDerWaalsContact C-N 3.3Å; Q59-D61 PolarHBondContact O-N 2.97Å; Q59-L62 HydrophobicContact CB-CB 3.9Å; Q59-L62 WeakPolarHBondContact O-CB 3.29Å; Q59-L62 PolarHBondContact O-N 3.06Å; Q59-L63 PolarHBondContact O-N 3.41Å
60K97.8Very high98.4Very high164 Ų16473 Ų7371%0.71336%0.355SS*.Hα-helixtrans-52.6-44.7-176.9-66.9-174.6177.7-1790113.3S58 L62 L63 E64S58-K60 PolarHBondContact O-N 3.29Å; K60-L62 VanDerWaalsContact C-N 3.27Å; K60-L62 PolarHBondContact O-N 3.31Å; K60-L63 PolarHBondContact O-N 3.04Å; K60-E64 WeakPolarHBondContact O-CG 3.33Å; K60-E64 PolarHBondContact O-N 2.78Å
61D98.3Very high98.4Very high118 Ų11871.6 Ų71.663%0.63136%0.357SS*.Hα-helixtrans-64.9-31.5-178.9-61-16.8000113.1Q59 R65Q59-D61 VanDerWaalsContact C-N 3.3Å; Q59-D61 PolarHBondContact O-N 2.97Å; D61-R65 WeakPolarHBondContact O-CB 3.49Å; D61-R65 VanDerWaalsContact O-CG 3.25Å; D61-R65 WeakPolarHBondContact O-CG 3.28Å; D61-R65 PolarHBondContact O-N 3.48Å; D61-R65 PolarHBondContact O-NE 2.95Å
62L98.1Very high98.4Very high29 Ų2972 Ų7215%0.15236%0.358CS..Hα-helixtrans-72.4-45.2175.4175.462.5000110F42 W56 Q59 K60 R65 R66F42-L62 HydrophobicContact CE2-CD2 4.31Å; F42-L62 HydrophobicContact CE2-CG 4.32Å; W56-L62 HydrophobicContact CB-CD2 3.79Å; W56-L62 HydrophobicContact CG-CD2 3.86Å; Q59-L62 HydrophobicContact CB-CB 3.9Å; Q59-L62 WeakPolarHBondContact O-CB 3.29Å; Q59-L62 PolarHBondContact O-N 3.06Å; K60-L62 VanDerWaalsContact C-N 3.27Å; K60-L62 PolarHBondContact O-N 3.31Å; L62-R65 PolarHBondContact O-N 2.95Å; L62-R66 HydrophobicContact CD1-CG 4.35Å; L62-R66 WeakPolarHBondContact O-CG 3.46Å; L62-R66 PolarHBondContact O-N 3.38Å
63L98.2Very high98.3Very high16 Ų1675.6 Ų75.68%0.08437%0.367CS..Hα-helixtrans-62-46.6-178.8-167.363.8000111.6F35 G40 E41 F42 Q59 K60 R65 R66 R67F35-L63 HydrophobicContact CD2-CD1 4.41Å; F35-L63 HydrophobicContact CE2-CD1 3.99Å; G40-L63 WeakPolarHBondContact O-CD1 3.45Å; E41-L63 HydrophobicContact CB-CD1 4Å; F42-L63 HydrophobicContact CD2-CD1 4.44Å; Q59-L63 PolarHBondContact O-N 3.41Å; K60-L63 PolarHBondContact O-N 3.04Å; L63-R65 PolarHBondContact O-N 2.78Å; L63-R66 PolarHBondContact O-N 3.42Å; L63-R67 VanDerWaalsContact CD2-NH2 3.33Å; L63-R67 WeakPolarHBondContact O-CG 3.42Å; L63-R67 PolarHBondContact O-N 3.08Å
64E98.4Very high98.3Very high105 Ų10575.2 Ų75.249%0.49137%0.365SS..Hα-helixtrans-63.7-40.7175.4-68.7-51.7130.500112K60 R66 R67 A68K60-E64 WeakPolarHBondContact O-CG 3.33Å; K60-E64 PolarHBondContact O-N 2.78Å; E64-R66 VanDerWaalsContact C-N 3.28Å; E64-R66 PolarHBondContact O-N 2.98Å; E64-R67 PolarHBondContact O-N 3.09Å; E64-R67 IonicContact OE1-CZ 3.63Å; E64-R67 IonicContact OE1-NH1 3.13Å; E64-R67 PolarHBondContact OE1-NH1 2.92Å; E64-A68 WeakPolarHBondContact O-CB 3.23Å; E64-A68 PolarHBondContact O-N 3.18Å
65R98.3Very high98.2Very high163 Ų16373 Ų7362%0.61535%0.351SS*.Hα-helixtrans-60.1-37.3173.5-83.8-177.8-94.3-178.2-11.5112.6D61 L62 L63 A69D61-R65 WeakPolarHBondContact O-CB 3.49Å; D61-R65 VanDerWaalsContact O-CG 3.25Å; D61-R65 WeakPolarHBondContact O-CG 3.28Å; D61-R65 PolarHBondContact O-N 3.48Å; D61-R65 PolarHBondContact O-NE 2.95Å; L62-R65 PolarHBondContact O-N 2.95Å; L63-R65 PolarHBondContact O-N 2.78Å; R65-A69 PolarHBondContact O-N 3.06Å
66R98.3Very high98.1Very high51 Ų5173.3 Ų73.319%0.19235%0.352CS..Hα-helixtrans-74.2-37.8177.6-69.4-68.8-177-93.4-1.9112.4D23 F35 F42 L62 L63 E64 A68 A69D23-R66 IonicContact OD2-CZ 3.42Å; D23-R66 IonicContact OD2-NE 2.77Å; D23-R66 PolarHBondContact OD2-NE 3.27Å; D23-R66 IonicContact OD2-NH2 3.38Å; D23-R66 PolarHBondContact OD2-NH2 3.42Å; F35-R66 HydrophobicContact CD1-CB 3.98Å; F35-R66 HydrophobicContact CD2-CB 3.8Å; F35-R66 HydrophobicContact CD2-CG 4.48Å; F35-R66 HydrophobicContact CE1-CB 3.83Å; F35-R66 WeakPolarHBondContact CE1-O 3.43Å; F35-R66 HydrophobicContact CE2-CB 3.64Å; F35-R66 HydrophobicContact CG-CB 3.98Å; F35-R66 HydrophobicContact CZ-CB 3.66Å; F42-R66 HydrophobicContact CE2-CG 4.02Å; F42-R66 HydrophobicContact CZ-CG 3.84Å; L62-R66 HydrophobicContact CD1-CG 4.35Å; L62-R66 WeakPolarHBondContact O-CG 3.46Å; L62-R66 PolarHBondContact O-N 3.38Å; L63-R66 PolarHBondContact O-N 3.42Å; E64-R66 VanDerWaalsContact C-N 3.28Å; E64-R66 PolarHBondContact O-N 2.98Å; R66-A68 VanDerWaalsContact C-N 3.34Å; R66-A69 VanDerWaalsContact O-CB 3.24Å; R66-A69 WeakPolarHBondContact O-CB 3.36Å; R66-A69 PolarHBondContact O-N 2.95Å
67R98.4Very high97.9Very high102 Ų10274.4 Ų74.439%0.38536%0.362SS..Hα-helixtrans-60.7-43.8171.8-70.8167.7179.1172.9-4.6111.6F35 G40 L63 E64 A69F35-R67 HydrophobicContact CE2-CG 4.36Å; F35-R67 HydrophobicContact CZ-CG 3.92Å; G40-R67 PolarHBondContact O-NE 2.03Å; G40-R67 PolarHBondContact O-NH2 2.85Å; L63-R67 VanDerWaalsContact CD2-NH2 3.33Å; L63-R67 WeakPolarHBondContact O-CG 3.42Å; L63-R67 PolarHBondContact O-N 3.08Å; E64-R67 PolarHBondContact O-N 3.09Å; E64-R67 IonicContact OE1-CZ 3.63Å; E64-R67 IonicContact OE1-NH1 3.13Å; E64-R67 PolarHBondContact OE1-NH1 2.92Å; R67-A69 PolarHBondContact O-N 2.65Å
68A98.6Very high97.7Very high41 Ų4176.5 Ų76.534%0.33937%0.367SS..THydrogen-bonded Turntrans-71.3-1117800000114.2E64 R66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.23Å; E64-A68 PolarHBondContact O-N 3.18Å; R66-A68 VanDerWaalsContact C-N 3.34Å; A68-V70 PolarHBondContact O-N 2.71Å; A68-D71 PolarHBondContact O-N 2.73Å; A68-T72 HydrophobicContact CB-CG2 4.29Å; A68-T72 WeakPolarHBondContact O-CB 3Å; A68-T72 WeakPolarHBondContact O-CG2 3.32Å; A68-T72 PolarHBondContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 3.47Å
69A98.5Very high97.4Very high7 Ų774 Ų746%0.05836%0.355CS..Hα-helixtrans-66.1-21.4-177.200000113.3F21 R65 R66 R67 D71 T72 Y73 C74F21-A69 HydrophobicContact CD1-CB 3.62Å; F21-A69 HydrophobicContact CD2-CB 4.27Å; F21-A69 HydrophobicContact CE1-CB 3.56Å; F21-A69 HydrophobicContact CE2-CB 4.21Å; F21-A69 HydrophobicContact CG-CB 3.98Å; F21-A69 HydrophobicContact CZ-CB 3.86Å; R65-A69 PolarHBondContact O-N 3.06Å; R66-A69 VanDerWaalsContact O-CB 3.24Å; R66-A69 WeakPolarHBondContact O-CB 3.36Å; R66-A69 PolarHBondContact O-N 2.95Å; R67-A69 PolarHBondContact O-N 2.65Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 2.77Å; A69-T72 WeakPolarHBondContact CA-OG1 3.37Å; A69-Y73 WeakPolarHBondContact O-CA 3.43Å; A69-Y73 VanDerWaalsContact O-CB 3.29Å; A69-Y73 WeakPolarHBondContact O-CB 3.37Å; A69-Y73 PolarHBondContact O-N 3.08Å; A69-C74 PolarHBondContact O-N 2.88Å
70V98.4Very high97Very high18 Ų1874 Ų7411%0.10936%0.36CS..Iπ-helixtrans-57.3-45.7172.9-174.20000110.5V19 F21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.76Å; V19-V70 HydrophobicContact CG1-CG1 3.95Å; F21-V70 HydrophobicContact CB-CG2 4.02Å; S37-V70 VanDerWaalsContact CB-CG2 3.48Å; A68-V70 PolarHBondContact O-N 2.71Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.41Å; V70-R75 PolarHBondContact O-N 3.23Å
71D98.2Very high96.4Very high91 Ų9167.8 Ų67.849%0.48734%0.342SS..Iπ-helixtrans-86.4-53.9179.7-66.7-55.2000111.9A68 A69 Y73 R75 H76A68-D71 PolarHBondContact O-N 2.73Å; A69-D71 VanDerWaalsContact C-N 3.29Å; A69-D71 PolarHBondContact O-N 2.77Å; D71-Y73 VanDerWaalsContact C-N 3.29Å; D71-Y73 PolarHBondContact O-N 3Å; D71-R75 WeakPolarHBondContact OD1-CD 3.03Å; D71-R75 IonicContact OD1-CZ 3.6Å; D71-R75 IonicContact OD1-NE 3.88Å; D71-R75 IonicContact OD1-NH1 2.65Å; D71-R75 PolarHBondContact OD1-NH1 3.41Å; D71-R75 IonicContact OD2-NH1 3.91Å; D71-H76 PolarHBondContact O-N 3.36Å; D71-H76 VanDerWaalsContact O-N 3.08Å
72T97.8Very high95.6Very high95 Ų9567.1 Ų67.158%0.58334%0.335SS*.Iπ-helixtrans-70.7-24.2-169.558.40000113.6A68 A69 H76A68-T72 HydrophobicContact CB-CG2 4.29Å; A68-T72 WeakPolarHBondContact O-CB 3Å; A68-T72 WeakPolarHBondContact O-CG2 3.32Å; A68-T72 PolarHBondContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 3.47Å; A69-T72 WeakPolarHBondContact CA-OG1 3.37Å; T72-H76 VanDerWaalsContact O-CB 3.28Å; T72-H76 WeakPolarHBondContact O-CB 3.44Å
73Y97.4Very high94.4Very high96 Ų9668.5 Ų68.538%0.37635%0.348SS..Iπ-helixtrans-113.7-59.4178.8-179.1-98.5000111.3R8 F21 A69 D71 N77R8-Y73 HydrophobicContact CB-CE1 4.42Å; F21-Y73 HydrophobicContact CD2-CD1 4.38Å; F21-Y73 HydrophobicContact CE2-CD1 4.08Å; F21-Y73 HydrophobicContact CE2-CE1 4.43Å; A69-Y73 WeakPolarHBondContact O-CA 3.43Å; A69-Y73 VanDerWaalsContact O-CB 3.29Å; A69-Y73 WeakPolarHBondContact O-CB 3.37Å; A69-Y73 PolarHBondContact O-N 3.08Å; D71-Y73 VanDerWaalsContact C-N 3.29Å; D71-Y73 PolarHBondContact O-N 3Å; Y73-N77 WeakPolarHBondContact CD2-ND2 3.43Å; Y73-N77 VanDerWaalsContact CE2-ND2 3.28Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.31Å; Y73-N77 VanDerWaalsContact O-CB 3.23Å; Y73-N77 WeakPolarHBondContact O-CB 3.46Å; Y73-N77 PolarHBondContact O-N 3.02Å; Y73-N77 PolarHBondContact O-ND2 2.98Å; Y73-N77 VanDerWaalsContact O-ND2 3.09Å
74C97.9Very high92.8Very high1 Ų173.3 Ų73.31%0.00737%0.368CS..Iπ-helixtrans-68.5-59-172.4-62.50000112.8C10 F12 V19 A69 V70 H76 N77 Y78C10-C74 HydrophobicContact CB-CB 3.62Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.43Å; C10-C74 WeakPolarHBondContact SG-CB 3.33Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.11Å; F12-C74 HydrophobicContact CE1-CB 4.25Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.34Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; A69-C74 PolarHBondContact O-N 2.88Å; V70-C74 VanDerWaalsContact O-CB 3.31Å; V70-C74 WeakPolarHBondContact O-CB 3.41Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 2.83Å; C74-N77 PolarHBondContact O-N 3.2Å; C74-Y78 WeakPolarHBondContact O-CB 3.49Å; C74-Y78 PolarHBondContact O-N 2.84Å
75R97.1Very high91.4Very high76 Ų7672.6 Ų72.629%0.28737%0.371SS..Iπ-helixtrans-64.3-39.9179.7-69.3-170.5178.7991.3112.1T16 E17 V19 V70 D71 Y78 G79T16-R75 HydrophobicContact CG2-CG 4.41Å; T16-R75 PolarHBondContact O-NE 2.92Å; T16-R75 PolarHBondContact O-NH2 2.98Å; E17-R75 PolarHBondContact O-NH2 2.63Å; V19-R75 HydrophobicContact CG2-CG 3.96Å; V70-R75 PolarHBondContact O-N 3.23Å; D71-R75 WeakPolarHBondContact OD1-CD 3.03Å; D71-R75 IonicContact OD1-CZ 3.6Å; D71-R75 IonicContact OD1-NE 3.88Å; D71-R75 IonicContact OD1-NH1 2.65Å; D71-R75 PolarHBondContact OD1-NH1 3.41Å; D71-R75 IonicContact OD2-NH1 3.91Å; R75-Y78 PolarHBondContact O-N 2.9Å; R75-G79 PolarHBondContact O-N 2.95Å
76H95.7Very high89.5Confident114 Ų11469 Ų6953%0.52837%0.367SS..Hα-helixtrans-55.2-54.5175.2-179.671.3000112D71 T72 C74 Y78 G79 V80D71-H76 PolarHBondContact O-N 3.36Å; D71-H76 VanDerWaalsContact O-N 3.08Å; T72-H76 VanDerWaalsContact O-CB 3.28Å; T72-H76 WeakPolarHBondContact O-CB 3.44Å; C74-H76 VanDerWaalsContact C-N 3.34Å; C74-H76 PolarHBondContact O-N 2.83Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.95Å; H76-G79 PolarHBondContact O-N 3.43Å; H76-V80 WeakPolarHBondContact O-CG2 3.4Å; H76-V80 PolarHBondContact O-N 2.96Å; H76-V80 VanDerWaalsContact O-N 3.08Å
77N95.1Very high87.5Confident71 Ų7174.6 Ų74.638%0.3840%0.395SS..Hα-helixtrans-67.1-33.8-179-71.4-28000112.6Y73 C74 V80 G81Y73-N77 WeakPolarHBondContact CD2-ND2 3.43Å; Y73-N77 VanDerWaalsContact CE2-ND2 3.28Å; Y73-N77 WeakPolarHBondContact CE2-ND2 3.31Å; Y73-N77 VanDerWaalsContact O-CB 3.23Å; Y73-N77 WeakPolarHBondContact O-CB 3.46Å; Y73-N77 PolarHBondContact O-N 3.02Å; Y73-N77 PolarHBondContact O-ND2 2.98Å; Y73-N77 VanDerWaalsContact O-ND2 3.09Å; C74-N77 PolarHBondContact O-N 3.2Å; N77-V80 PolarHBondContact O-N 2.84Å; N77-G81 PolarHBondContact O-N 3.34Å
78Y93.3Very high85.4Confident87 Ų8778.6 Ų78.634%0.34141%0.41SS..Hα-helixtrans-58.8-49.2173.6-169.9-82.6000111.1F12 T16 C74 R75 H76 V80 G81 E82F12-Y78 AromaticContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CD2 3.73Å; F12-Y78 HydrophobicContact CD1-CE2 4.24Å; F12-Y78 HydrophobicContact CD1-CG 4.32Å; F12-Y78 HydrophobicContact CD2-CD2 4.18Å; F12-Y78 AromaticContact CE1-CD2 3.64Å; F12-Y78 HydrophobicContact CE1-CD2 3.64Å; F12-Y78 AromaticContact CE1-CG 3.96Å; F12-Y78 HydrophobicContact CE1-CG 3.96Å; F12-Y78 HydrophobicContact CE2-CD2 4.08Å; F12-Y78 HydrophobicContact CG-CD2 4.02Å; F12-Y78 HydrophobicContact CG-CE2 4.27Å; F12-Y78 AromaticContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CG 4.3Å; T16-Y78 HydrophobicContact CG2-CD1 3.46Å; T16-Y78 VanDerWaalsContact CG2-CD1 3.46Å; T16-Y78 HydrophobicContact CG2-CD2 4.4Å; T16-Y78 HydrophobicContact CG2-CE1 3.91Å; T16-Y78 HydrophobicContact CG2-CG 3.74Å; C74-Y78 WeakPolarHBondContact O-CB 3.49Å; C74-Y78 PolarHBondContact O-N 2.84Å; R75-Y78 PolarHBondContact O-N 2.9Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.95Å; Y78-V80 VanDerWaalsContact C-N 3.35Å; Y78-V80 PolarHBondContact O-N 3.44Å; Y78-G81 PolarHBondContact O-N 3.28Å; Y78-E82 WeakPolarHBondContact O-CB 3.47Å; Y78-E82 PolarHBondContact O-N 3.15Å
79G92.1Very high82.9Confident32 Ų3290.5 Ų90.533%0.3345%0.447SS..Hα-helixtrans-63.9-36.6178.300000113.5R75 H76 S83R75-G79 PolarHBondContact O-N 2.95Å; H76-G79 PolarHBondContact O-N 3.43Å; G79-S83 WeakPolarHBondContact O-CB 3.29Å; G79-S83 PolarHBondContact O-N 3.25Å; G79-S83 PolarHBondContact O-OG 3.17Å
80V90.4Very high82.2Confident77 Ų7794.7 Ų94.747%0.46747%0.466SS..Hα-helixtrans-63.7-44173.2174.40000111.1H76 N77 Y78 S83 F84H76-V80 WeakPolarHBondContact O-CG2 3.4Å; H76-V80 PolarHBondContact O-N 2.96Å; H76-V80 VanDerWaalsContact O-N 3.08Å; N77-V80 PolarHBondContact O-N 2.84Å; Y78-V80 VanDerWaalsContact C-N 3.35Å; Y78-V80 PolarHBondContact O-N 3.44Å; V80-S83 PolarHBondContact O-OG 3.37Å; V80-F84 WeakPolarHBondContact O-CB 3.4Å; V80-F84 PolarHBondContact O-N 2.86Å; V80-F84 VanDerWaalsContact O-N 3.15Å
81G85.9Confident81.3Confident34 Ų3498.7 Ų98.735%0.35149%0.485SS..Hα-helixtrans-67.6-42.3177.800000113.2N77 Y78 F84 T85N77-G81 PolarHBondContact O-N 3.34Å; Y78-G81 PolarHBondContact O-N 3.28Å; G81-F84 PolarHBondContact O-N 3.49Å; G81-T85 WeakPolarHBondContact O-CB 3.27Å; G81-T85 VanDerWaalsContact O-CG2 3.29Å; G81-T85 WeakPolarHBondContact O-CG2 3.32Å; G81-T85 PolarHBondContact O-N 3.19Å; G81-T85 PolarHBondContact O-OG1 3.24Å
82E81.5Confident80.4Confident103 Ų10399.2 Ų99.248%0.48149%0.485SS..Hα-helixtrans-62.9-51.2176.8-174.1-176.7-15100111.1Y78 F84 T85 V86Y78-E82 WeakPolarHBondContact O-CB 3.47Å; Y78-E82 PolarHBondContact O-N 3.15Å; E82-F84 PolarHBondContact O-N 3.07Å; E82-T85 PolarHBondContact O-N 3.39Å; E82-T85 VanDerWaalsContact O-N 3.15Å; E82-T85 PolarHBondContact O-OG1 2.77Å; E82-V86 HydrophobicContact CG-CG2 3.88Å; E82-V86 WeakPolarHBondContact O-CB 3.28Å; E82-V86 VanDerWaalsContact O-CG2 3.28Å; E82-V86 WeakPolarHBondContact O-CG2 3.33Å; E82-V86 PolarHBondContact O-N 3.37Å
83S73.4Confident79.3Confident59 Ų5999.4 Ų99.441%0.41348%0.479SS..Hα-helixtrans-57.4-39.5178.3560000112.2G79 V80 Q87G79-S83 WeakPolarHBondContact O-CB 3.29Å; G79-S83 PolarHBondContact O-N 3.25Å; G79-S83 PolarHBondContact O-OG 3.17Å; V80-S83 PolarHBondContact O-OG 3.37Å; S83-Q87 VanDerWaalsContact O-CB 3.32Å; S83-Q87 WeakPolarHBondContact O-CB 3.41Å; S83-Q87 VanDerWaalsContact O-CG 3.27Å; S83-Q87 WeakPolarHBondContact O-CG 3.42Å; S83-Q87 PolarHBondContact O-N 2.91Å
84F64.2Low78.2Confident117 Ų11799.6 Ų99.651%0.51349%0.485SS..Hα-helixtrans-72-35.7177.7-172.6-100.4000114.1V80 G81 E82 R88V80-F84 WeakPolarHBondContact O-CB 3.4Å; V80-F84 PolarHBondContact O-N 2.86Å; V80-F84 VanDerWaalsContact O-N 3.15Å; G81-F84 PolarHBondContact O-N 3.49Å; E82-F84 PolarHBondContact O-N 3.07Å; F84-R88 WeakPolarHBondContact O-CD 3.44Å; F84-R88 WeakPolarHBondContact O-CG 3.49Å
85T68.1Low76.9Confident90 Ų90106.2 Ų106.255%0.55252%0.517SS*.Hα-helixtrans-84.6-31.7-177.252.50000113G81 E82G81-T85 WeakPolarHBondContact O-CB 3.27Å; G81-T85 VanDerWaalsContact O-CG2 3.29Å; G81-T85 WeakPolarHBondContact O-CG2 3.32Å; G81-T85 PolarHBondContact O-N 3.19Å; G81-T85 PolarHBondContact O-OG1 3.24Å; E82-T85 PolarHBondContact O-N 3.39Å; E82-T85 VanDerWaalsContact O-N 3.15Å; E82-T85 PolarHBondContact O-OG1 2.77Å
86V60Low75.4Confident88 Ų88108.4 Ų108.453%0.53353%0.534SS..Hα-helixtrans-78.2-38.9178.5176.30000111.7E82 R88 R89E82-V86 HydrophobicContact CG-CG2 3.88Å; E82-V86 WeakPolarHBondContact O-CB 3.28Å; E82-V86 VanDerWaalsContact O-CG2 3.28Å; E82-V86 WeakPolarHBondContact O-CG2 3.33Å; E82-V86 PolarHBondContact O-N 3.37Å; V86-R88 PolarHBondContact O-N 3.46Å; V86-R88 VanDerWaalsContact O-N 3.17Å; V86-R89 PolarHBondContact O-N 3.33Å
87Q56.1Low73.9Confident167 Ų167107.9 Ų107.978%0.7853%0.534SS*.THydrogen-bonded Turntrans-72.2-2.8177.2-69.7-169.3-5.300114.4S83S83-Q87 VanDerWaalsContact O-CB 3.32Å; S83-Q87 WeakPolarHBondContact O-CB 3.41Å; S83-Q87 VanDerWaalsContact O-CG 3.27Å; S83-Q87 WeakPolarHBondContact O-CG 3.42Å; S83-Q87 PolarHBondContact O-N 2.91Å
88R53.3Low72.1Confident187 Ų187111 Ų11171%0.70655%0.547SS*.THydrogen-bonded Turntrans-99.810.9176.8-77.5-178.6158-154.4-5.1113.8F84 V86F84-R88 WeakPolarHBondContact O-CD 3.44Å; F84-R88 WeakPolarHBondContact O-CG 3.49Å; V86-R88 PolarHBondContact O-N 3.46Å; V86-R88 VanDerWaalsContact O-N 3.17Å
89R47.3Very low70.2Confident291 Ų291113.2 Ų113.2100%1.09857%0.566SS**  trans-99.30165.5-76.1-175.1174.3-168.5-0.7110.2V86V86-R89 PolarHBondContact O-N 3.33Å

Retrieved 89 of 89 residues in 72.1 ms (Link to these results)

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