A0A060VCZ0_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A060VCZ0, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 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
1D82.7Confident96Very high212 Ų21299.5 Ų99.5100%1.13450%0.5SS*.  0144.10-55.2-20.5000111.2
2F93.3Very high96Very high146 Ų14697.4 Ų97.464%0.6449%0.486SS*.  trans-127.6150.9173.965.2-90.1000109.9Y27 N28F2-Y27 HydrophobicContact CB-CE1 4.44Å; F2-Y27 HydrophobicContact CB-CE2 4.24Å; F2-Y27 WeakPolarHBondContact CB-OH 3.33Å; F2-Y27 AromaticContact CD2-CE2 3.96Å; F2-Y27 HydrophobicContact CD2-CE2 3.96Å; F2-Y27 HydrophobicContact CG-CE2 4.41Å; F2-N28 WeakPolarHBondContact CA-OD1 3.21Å
3V97.8Very high96Very high79 Ų7996.6 Ų96.648%0.47949%0.489SS..  trans-127.4133.9179.9-1790000109.4Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.95Å; V3-N28 PolarHBondContact N-OD1 2.84Å; V3-N28 WeakPolarHBondContact O-CA 3.38Å; V3-N28 PolarHBondContact O-N 3.4Å
4Y97.3Very high95.9Very high114 Ų11498.6 Ų98.645%0.44750%0.502SS..EExtended strand (participates in β ladder)trans-113.5135.2169.8-173.9-93.7000110H25 Y27 Y32Y4-H25 PolarHBondContact OH-CD2 2.97Å; Y4-Y27 HydrophobicContact CD2-CD2 4.27Å; Y4-Y32 AromaticContact CE2-CE1 3.68Å; Y4-Y32 HydrophobicContact CE2-CE1 3.68Å; Y4-Y32 AromaticContact CE2-CZ 3.91Å; Y4-Y32 WeakPolarHBondContact CE2-OH 3.04Å; Y4-Y32 PolarHBondContact OH-OH 2.96Å
5Q98.4Very high95.6Very high68 Ų6894.1 Ų94.132%0.31849%0.489SS..EExtended strand (participates in β ladder)trans-131.5139178.5-52.2168.971.700110.5V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.95Å; Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 2.97Å; Q5-I26 PolarHBondContact O-N 2.73Å; Q5-N28 PolarHBondContact NE2-O 3.03Å
6F97.8Very high95.6Very high121 Ų12191.1 Ų91.153%0.53148%0.477SS..EExtended strand (participates in β ladder)trans-115.1133166.8174-91.2000108.7T23 R24 H25F6-T23 HydrophobicContact CE2-CG2 4.22Å; F6-T23 HydrophobicContact CZ-CG2 3.85Å; F6-R24 WeakPolarHBondContact CA-O 3.5Å; F6-H25 AromaticContact CD2-CE1 3.58Å; F6-H25 AromaticContact CD2-ND1 3.94Å; F6-H25 AromaticContact CD2-NE2 3.69Å; F6-H25 AromaticContact CE2-CE1 3.44Å; F6-H25 VanDerWaalsContact CE2-CE1 3.44Å; F6-H25 WeakPolarHBondContact CE2-CE1 3.29Å; F6-H25 AromaticContact CE2-NE2 3.79Å
7K98.3Very high95.5Very high90 Ų9094.4 Ų94.439%0.39149%0.489SS..EExtended strand (participates in β ladder)trans-124.5117.4174.9-60.5-171177.1-172.20110L9 T23 R24 I26K7-L9 HydrophobicContact CB-CD2 4.5Å; K7-L9 HydrophobicContact CB-CG 4.29Å; K7-T23 CarbonylContact O-C 3.53Å; K7-T23 VanDerWaalsContact O-CA 3.27Å; K7-T23 WeakPolarHBondContact O-CA 3.38Å; K7-R24 HydrophobicContact CB-CB 4.33Å; K7-R24 PolarHBondContact N-O 2.93Å; K7-R24 PolarHBondContact O-N 2.98Å; K7-I26 HydrophobicContact CD-CD1 4Å; K7-I26 HydrophobicContact CG-CD1 4.26Å
8G97.4Very high95.6Very high54 Ų5497.7 Ų97.756%0.55749%0.494SS*.EExtended strand (participates in β ladder)trans-94.5109.5166.500000109.7
9L98.1Very high95.7Very high49 Ų4993.2 Ų93.226%0.25747%0.472SS..EExtended strand (participates in β ladder)trans-110.5135.4-175.4-58.7168.5000109.3K7 Y11 G21 V22 R24K7-L9 HydrophobicContact CB-CD2 4.5Å; K7-L9 HydrophobicContact CB-CG 4.29Å; L9-Y11 HydrophobicContact CB-CE2 3.77Å; L9-Y11 HydrophobicContact CD1-CE2 4.43Å; L9-G21 CarbonylContact O-C 3.58Å; L9-G21 WeakPolarHBondContact O-CA 3.47Å; L9-V22 HydrophobicContact CB-CB 4.32Å; L9-V22 WeakPolarHBondContact CB-O 3.43Å; L9-V22 PolarHBondContact N-O 3.35Å; L9-V22 PolarHBondContact O-N 3.22Å; L9-R24 HydrophobicContact CD1-CG 4.22Å
10C97.8Very high95.8Very high41 Ų4193.2 Ų93.228%0.27747%0.466SS..EExtended strand (participates in β ladder)trans-124.5118.5175.6-61.80000108.3F12 C74C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE1 4.46Å; C10-F12 HydrophobicContact CB-CE2 3.44Å; C10-F12 VanDerWaalsContact CB-CE2 3.44Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CD2 3.45Å; C10-F12 WeakPolarHBondContact O-CE2 3.05Å; C10-C74 HydrophobicContact CB-CB 3.52Å; C10-C74 WeakPolarHBondContact CB-SG 3.5Å; C10-C74 WeakPolarHBondContact SG-CA 3.4Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.05Å
11Y97.3Very high95.9Very high121 Ų12188.8 Ų88.848%0.47544%0.444SS..EExtended strand (participates in β ladder)trans-104.7125.3177.8-60-86.8000109L9 V19 R20 V22L9-Y11 HydrophobicContact CB-CE2 3.77Å; L9-Y11 HydrophobicContact CD1-CE2 4.43Å; Y11-V19 WeakPolarHBondContact O-CA 3.48Å; Y11-R20 PolarHBondContact N-O 2.93Å; Y11-R20 PolarHBondContact O-N 3.35Å; Y11-V22 HydrophobicContact CD2-CG2 4.21Å; Y11-V22 HydrophobicContact CE2-CB 4.28Å; Y11-V22 HydrophobicContact CE2-CG2 3.93Å
12F96.3Very high96.6Very high74 Ų7479.1 Ų79.133%0.32539%0.393SS..EExtended strand (participates in β ladder)trans-113.9133.6-174.4-59.9-83000109.4C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE1 4.46Å; C10-F12 HydrophobicContact CB-CE2 3.44Å; C10-F12 VanDerWaalsContact CB-CE2 3.44Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CD2 3.45Å; C10-F12 WeakPolarHBondContact O-CE2 3.05Å; F12-G15 WeakPolarHBondContact CB-O 3.23Å; F12-V19 HydrophobicContact CD1-CG1 4.07Å; F12-V19 HydrophobicContact CD1-CG2 3.86Å; F12-V19 HydrophobicContact CE1-CG1 3.81Å; F12-V19 HydrophobicContact CE1-CG2 4.15Å; F12-C74 HydrophobicContact CE1-CB 4.15Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.33Å; F12-Y78 HydrophobicContact CB-CD2 4.33Å; F12-Y78 HydrophobicContact CB-CE2 4.16Å; F12-Y78 AromaticContact CD1-CD2 3.38Å; F12-Y78 HydrophobicContact CD1-CD2 3.38Å; F12-Y78 AromaticContact CD1-CE2 3.97Å; F12-Y78 HydrophobicContact CD1-CE2 3.97Å; F12-Y78 HydrophobicContact CD1-CG 4.1Å; F12-Y78 AromaticContact CD2-CD2 4Å; F12-Y78 HydrophobicContact CD2-CD2 4Å; F12-Y78 AromaticContact CE1-CD2 3.53Å; F12-Y78 HydrophobicContact CE1-CD2 3.53Å; F12-Y78 AromaticContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE2-CD2 4.11Å; F12-Y78 AromaticContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CD2 3.63Å; F12-Y78 AromaticContact CG-CE2 3.96Å; F12-Y78 HydrophobicContact CG-CE2 3.96Å; F12-Y78 AromaticContact CZ-CD2 3.89Å; F12-Y78 HydrophobicContact CZ-CD2 3.89Å; F12-Y78 HydrophobicContact CZ-CG 4.34Å
13T96.1Very high96.9Very high87 Ų8773 Ų7353%0.53437%0.367SS..EExtended strand (participates in β ladder)trans-134.3132.7175.4-55.20000109R18T13-R18 PolarHBondContact N-O 3.15Å; T13-R18 PolarHBondContact O-N 3.29Å
14N93.9Very high96.9Very high125 Ų12572.9 Ų72.967%0.66836%0.358SS*.THydrogen-bonded Turntrans49.459.3-171.3-160.224.8000112.2T16 E17N14-T16 PolarHBondContact O-N 2.81Å; N14-E17 HydrophobicContact CB-CB 4.24Å; N14-E17 PolarHBondContact ND2-OE2 2.69Å; N14-E17 WeakPolarHBondContact O-CB 3.45Å; N14-E17 PolarHBondContact O-N 3.41Å
15G91.6Very high96.9Very high30 Ų3068.1 Ų68.131%0.30934%0.34SS..THydrogen-bonded Turntrans66.4-120.7-171.500000111.3F12 Y78F12-G15 WeakPolarHBondContact CB-O 3.23Å; G15-Y78 WeakPolarHBondContact CA-OH 3.47Å
16T95.2Very high97Very high47 Ų4765.3 Ų65.329%0.28833%0.327SS..THydrogen-bonded Turntrans-101.99177.458.40000112.6N14 R18 R75 Y78N14-T16 PolarHBondContact O-N 2.81Å; T16-R18 PolarHBondContact O-N 3.45Å; T16-R75 PolarHBondContact O-NH1 3.12Å; T16-R75 PolarHBondContact O-NH2 2.79Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.19Å; T16-Y78 HydrophobicContact CG2-CE1 3.62Å; T16-Y78 HydrophobicContact CG2-CE2 4.4Å; T16-Y78 HydrophobicContact CG2-CG 3.66Å
17E94.3Very high97Very high147 Ų14764.8 Ų64.869%0.68732%0.323SS*.THydrogen-bonded Turntrans-57.5-51.4-179.5-172.1-176.8164.900111.7N14N14-E17 HydrophobicContact CB-CB 4.24Å; N14-E17 PolarHBondContact ND2-OE2 2.69Å; N14-E17 WeakPolarHBondContact O-CB 3.45Å; N14-E17 PolarHBondContact O-N 3.41Å
18R96.6Very high96.9Very high154 Ų15463.8 Ų63.858%0.58132%0.321SS*.EExtended strand (participates in β ladder)trans-115.2123.2171.6-175.6176.2180164.90.8110.3T13 T16 D38T13-R18 PolarHBondContact N-O 3.15Å; T13-R18 PolarHBondContact O-N 3.29Å; T16-R18 PolarHBondContact O-N 3.45Å; R18-D38 IonicContact NH2-OD2 3.71Å; R18-D38 PolarHBondContact NH2-OD2 3.08Å
19V97.9Very high96.8Very high12 Ų1272.8 Ų72.87%0.07334%0.338CS..EExtended strand (participates in β ladder)trans-126.8124.1177.7-173.80000109.2Y11 F12 V70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.48Å; F12-V19 HydrophobicContact CD1-CG1 4.07Å; F12-V19 HydrophobicContact CD1-CG2 3.86Å; F12-V19 HydrophobicContact CE1-CG1 3.81Å; F12-V19 HydrophobicContact CE1-CG2 4.15Å; V19-V70 HydrophobicContact CB-CG1 3.91Å; V19-V70 HydrophobicContact CG1-CG1 3.88Å; V19-C74 HydrophobicContact CG1-CB 3.55Å; V19-R75 HydrophobicContact CG2-CG 4.15Å
20R97.8Very high96.8Very high93 Ų9374.8 Ų74.835%0.35135%0.347SS..EExtended strand (participates in β ladder)trans-114.5119.3174.5179.8-178.5173-161.53109.9Y11 V22 D36 S37 D38Y11-R20 PolarHBondContact N-O 2.93Å; Y11-R20 PolarHBondContact O-N 3.35Å; R20-V22 HydrophobicContact CG-CG2 4.08Å; R20-D36 IonicContact CZ-OD1 2.89Å; R20-D36 IonicContact CZ-OD2 3.45Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 2.84Å; R20-D36 IonicContact NE-OD2 3.97Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 2.68Å; R20-D36 IonicContact NH2-OD2 3.32Å; R20-D36 PolarHBondContact NH2-OD2 3.12Å; R20-S37 WeakPolarHBondContact CA-OG 3.34Å; R20-D38 IonicContact NE-OD2 3.82Å
21G98.1Very high96.8Very high1 Ų173.6 Ų73.61%0.0134%0.337CS..EExtended strand (participates in β ladder)trans-95.1129.2174.600000110.5L9 S37L9-G21 CarbonylContact O-C 3.58Å; L9-G21 WeakPolarHBondContact O-CA 3.47Å; G21-S37 PolarHBondContact N-OG 2.99Å; G21-S37 WeakPolarHBondContact O-CB 3.4Å; G21-S37 PolarHBondContact O-N 2.97Å; G21-S37 PolarHBondContact O-OG 2.84Å
22V98.3Very high96.9Very high9 Ų969.2 Ų69.26%0.05532%0.32CS..EExtended strand (participates in β ladder)trans-131.3123.1176.9-176.30000109.2L9 Y11 R20 R24 F35L9-V22 HydrophobicContact CB-CB 4.32Å; L9-V22 WeakPolarHBondContact CB-O 3.43Å; L9-V22 PolarHBondContact N-O 3.35Å; L9-V22 PolarHBondContact O-N 3.22Å; Y11-V22 HydrophobicContact CD2-CG2 4.21Å; Y11-V22 HydrophobicContact CE2-CB 4.28Å; Y11-V22 HydrophobicContact CE2-CG2 3.93Å; R20-V22 HydrophobicContact CG-CG2 4.08Å; V22-R24 HydrophobicContact CG1-CG 3.95Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 VanDerWaalsContact CA-O 3.28Å; V22-F35 WeakPolarHBondContact CA-O 3.49Å; V22-F35 WeakPolarHBondContact CG1-O 3.28Å
23T98.1Very high97Very high17 Ų1765.7 Ų65.710%0.10430%0.304CS..EExtended strand (participates in β ladder)trans-104132.1168.670.60000109.6F6 K7 R34 F35F6-T23 HydrophobicContact CE2-CG2 4.22Å; F6-T23 HydrophobicContact CZ-CG2 3.85Å; K7-T23 CarbonylContact O-C 3.53Å; K7-T23 VanDerWaalsContact O-CA 3.27Å; K7-T23 WeakPolarHBondContact O-CA 3.38Å; T23-R34 CarbonylContact O-C 3.55Å; T23-R34 WeakPolarHBondContact O-CA 3.45Å; T23-R34 VanDerWaalsContact O-CB 3.3Å; T23-R34 WeakPolarHBondContact O-CB 3.1Å; T23-F35 PolarHBondContact N-O 2.87Å; T23-F35 PolarHBondContact O-N 3.05Å; T23-F35 WeakPolarHBondContact OG1-CB 3.49Å
24R98.4Very high97.1Very high76 Ų7665.4 Ų65.429%0.28729%0.293SS..EExtended strand (participates in β ladder)trans-121.4130.2-179.5-54.8177.967.5-167.7-3.9109.3F6 K7 L9 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.5Å; K7-R24 HydrophobicContact CB-CB 4.33Å; K7-R24 PolarHBondContact N-O 2.93Å; K7-R24 PolarHBondContact O-N 2.98Å; L9-R24 HydrophobicContact CD1-CG 4.22Å; V22-R24 HydrophobicContact CG1-CG 3.95Å; R24-I26 HydrophobicContact CB-CD1 4.34Å; R24-I26 HydrophobicContact CB-CG1 4.42Å; R24-E31 HydrophobicContact CB-CG 4.33Å; R24-E31 VanDerWaalsContact CG-OE1 3.28Å; R24-E31 WeakPolarHBondContact CG-OE1 3.28Å; R24-E31 IonicContact CZ-OE2 3.38Å; R24-E31 IonicContact NE-OE1 3.98Å; R24-E31 PolarHBondContact NE-OE1 2.85Å; R24-E31 IonicContact NE-OE2 2.9Å; R24-E31 PolarHBondContact NE-OE2 2.97Å; R24-E31 IonicContact NH2-OE2 2.99Å; R24-E31 PolarHBondContact NH2-OE2 3Å
25H98.4Very high97.3Very high15 Ų1559.4 Ų59.47%0.06926%0.262CS..EExtended strand (participates in β ladder)trans-111.5123.9175.8-59.550.8000107.5Y4 F6 E31 Y32 V33 W56Y4-H25 PolarHBondContact OH-CD2 2.97Å; F6-H25 AromaticContact CD2-CE1 3.58Å; F6-H25 AromaticContact CD2-ND1 3.94Å; F6-H25 AromaticContact CD2-NE2 3.69Å; F6-H25 AromaticContact CE2-CE1 3.44Å; F6-H25 VanDerWaalsContact CE2-CE1 3.44Å; F6-H25 WeakPolarHBondContact CE2-CE1 3.29Å; F6-H25 AromaticContact CE2-NE2 3.79Å; H25-E31 WeakPolarHBondContact O-CA 3.31Å; H25-Y32 VanDerWaalsContact C-CE1 3.45Å; H25-Y32 HydrophobicContact CB-CD1 4.3Å; H25-Y32 HydrophobicContact CB-CE1 3.52Å; H25-Y32 WeakPolarHBondContact O-CD1 3.19Å; H25-Y32 WeakPolarHBondContact O-CE1 3.41Å; H25-Y32 PolarHBondContact O-N 3.14Å; H25-V33 HydrophobicContact CB-CG1 3.57Å; H25-V33 PolarHBondContact N-O 2.87Å; H25-W56 AromaticContact CD2-CH2 3.29Å; H25-W56 WeakPolarHBondContact CD2-CH2 3.45Å; H25-W56 AromaticContact CD2-CZ3 3.73Å; H25-W56 AromaticContact NE2-CH2 3.56Å; H25-W56 AromaticContact NE2-CZ3 3.71Å
26I98.6Very high97.7Very high9 Ų958.7 Ų58.75%0.04625%0.251CS..EExtended strand (participates in β ladder)trans-131.1125.3-166.5-57.5160.1000108.6Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 2.97Å; Q5-I26 PolarHBondContact O-N 2.73Å; K7-I26 HydrophobicContact CD-CD1 4Å; K7-I26 HydrophobicContact CG-CD1 4.26Å; R24-I26 HydrophobicContact CB-CD1 4.34Å; R24-I26 HydrophobicContact CB-CG1 4.42Å; I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.12Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.23Å
27Y97.7Very high97.8Very high110 Ų11057.9 Ų57.943%0.43125%0.247SC..EExtended strand (participates in β ladder)trans-105.7124.9170.7-168.6-97.1000108.9F2 Y4 R29 E30F2-Y27 HydrophobicContact CB-CE1 4.44Å; F2-Y27 HydrophobicContact CB-CE2 4.24Å; F2-Y27 WeakPolarHBondContact CB-OH 3.33Å; F2-Y27 AromaticContact CD2-CE2 3.96Å; F2-Y27 HydrophobicContact CD2-CE2 3.96Å; F2-Y27 HydrophobicContact CG-CE2 4.41Å; Y4-Y27 HydrophobicContact CD2-CD2 4.27Å; Y27-R29 PolarHBondContact O-N 3.48Å; Y27-E30 PolarHBondContact N-O 2.85Å; Y27-E30 PolarHBondContact O-N 3.27Å
28N96.3Very high98Very high68 Ų6855 Ų5536%0.36424%0.236SC..THydrogen-bonded Turntrans52.1-97.5-164.8-60.9-37.4000111.2F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.21Å; V3-N28 PolarHBondContact N-OD1 2.84Å; V3-N28 WeakPolarHBondContact O-CA 3.38Å; V3-N28 PolarHBondContact O-N 3.4Å; Q5-N28 PolarHBondContact NE2-O 3.03Å
29R96.3Very high98Very high243 Ų24350.8 Ų50.892%0.91723%0.227SC*.THydrogen-bonded Turntrans-124.63.5176.2-58.8-178.1115.8-1772.5112.7Y27Y27-R29 PolarHBondContact O-N 3.48Å
30E97.8Very high98Very high92 Ų9250.8 Ų50.843%0.4323%0.23SC..EExtended strand (participates in β ladder)trans-98.1112.6-179-170.4177.6167.300109.3I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.58Å; I26-E30 WeakPolarHBondContact CA-O 3.12Å; Y27-E30 PolarHBondContact N-O 2.85Å; Y27-E30 PolarHBondContact O-N 3.27Å; E30-Y32 PolarHBondContact O-N 3.26Å; E30-T46 HydrophobicContact CG-CG2 3.94Å; E30-T46 WeakPolarHBondContact OE1-CB 3.49Å; E30-T46 VanDerWaalsContact OE1-CG2 3.23Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.49Å; E30-T46 PolarHBondContact OE1-OG1 3.3Å
31E98.6Very high98Very high16 Ų1648.5 Ų48.58%0.07523%0.226CC..EExtended strand (participates in β ladder)trans-72.5117169-178.9-173.6-170.600108.8R24 H25 I26 R34 V45R24-E31 HydrophobicContact CB-CG 4.33Å; R24-E31 VanDerWaalsContact CG-OE1 3.28Å; R24-E31 WeakPolarHBondContact CG-OE1 3.28Å; R24-E31 IonicContact CZ-OE2 3.38Å; R24-E31 IonicContact NE-OE1 3.98Å; R24-E31 PolarHBondContact NE-OE1 2.85Å; R24-E31 IonicContact NE-OE2 2.9Å; R24-E31 PolarHBondContact NE-OE2 2.97Å; R24-E31 IonicContact NH2-OE2 2.99Å; R24-E31 PolarHBondContact NH2-OE2 3Å; H25-E31 WeakPolarHBondContact O-CA 3.31Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.23Å; E31-R34 WeakPolarHBondContact OE1-CB 3.38Å; E31-R34 IonicContact OE1-CZ 2.63Å; E31-R34 VanDerWaalsContact OE1-CZ 3.31Å; E31-R34 IonicContact OE1-NE 3.8Å; E31-R34 PolarHBondContact OE1-NE 3.11Å; E31-R34 IonicContact OE1-NH2 3.39Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 VanDerWaalsContact OE1-NH2 3.17Å; E31-R34 IonicContact OE2-CZ 2.66Å; E31-R34 IonicContact OE2-NE 3.95Å; E31-R34 IonicContact OE2-NH2 3.71Å; E31-R34 PolarHBondContact OE2-NH2 2.86Å; E31-V45 HydrophobicContact CG-CB 4.42Å; E31-V45 HydrophobicContact CG-CG2 4.06Å; E31-V45 WeakPolarHBondContact O-CB 3.25Å; E31-V45 WeakPolarHBondContact O-CG1 3.43Å
32Y98.5Very high98.1Very high29 Ų2949.6 Ų49.611%0.11423%0.23CC..EExtended strand (participates in β ladder)trans-102.7-28.8-173.369.3-81.9000112.4Y4 H25 E30 V45 T46 G49 D52Y4-Y32 AromaticContact CE2-CE1 3.68Å; Y4-Y32 HydrophobicContact CE2-CE1 3.68Å; Y4-Y32 AromaticContact CE2-CZ 3.91Å; Y4-Y32 WeakPolarHBondContact CE2-OH 3.04Å; Y4-Y32 PolarHBondContact OH-OH 2.96Å; H25-Y32 VanDerWaalsContact C-CE1 3.45Å; H25-Y32 HydrophobicContact CB-CD1 4.3Å; H25-Y32 HydrophobicContact CB-CE1 3.52Å; H25-Y32 WeakPolarHBondContact O-CD1 3.19Å; H25-Y32 WeakPolarHBondContact O-CE1 3.41Å; H25-Y32 PolarHBondContact O-N 3.14Å; E30-Y32 PolarHBondContact O-N 3.26Å; Y32-V45 PolarHBondContact O-N 2.68Å; Y32-T46 PolarHBondContact O-N 2.89Å; Y32-G49 WeakPolarHBondContact O-CA 3.01Å; Y32-D52 HydrophobicContact CE2-CB 4.45Å; Y32-D52 VanDerWaalsContact CE2-OD2 3.29Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.32Å
33V98.7Very high98.1Very high0 Ų056.8 Ų56.80%026%0.256CS..EExtended strand (participates in β ladder)trans-147.8146.6177.364.10000111.2H25 Y42 R43 D52 A53 W56H25-V33 HydrophobicContact CB-CG1 3.57Å; H25-V33 PolarHBondContact N-O 2.87Å; V33-Y42 HydrophobicContact CG2-CD1 4.31Å; V33-R43 WeakPolarHBondContact CA-O 3.46Å; V33-D52 HydrophobicContact CG1-CB 4.48Å; V33-A53 HydrophobicContact CG2-CB 4Å; V33-W56 HydrophobicContact CB-CZ3 4.33Å; V33-W56 HydrophobicContact CG1-CH2 3.79Å; V33-W56 HydrophobicContact CG1-CZ3 3.43Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.43Å; V33-W56 HydrophobicContact CG2-CE3 4.27Å; V33-W56 HydrophobicContact CG2-CZ3 3.91Å
34R98.6Very high98.1Very high80 Ų8057.8 Ų57.830%0.30227%0.266SS..EExtended strand (participates in β ladder)trans-140.5151.7175.868.317262.4160.56.4112.9T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.55Å; T23-R34 WeakPolarHBondContact O-CA 3.45Å; T23-R34 VanDerWaalsContact O-CB 3.3Å; T23-R34 WeakPolarHBondContact O-CB 3.1Å; E31-R34 WeakPolarHBondContact OE1-CB 3.38Å; E31-R34 IonicContact OE1-CZ 2.63Å; E31-R34 VanDerWaalsContact OE1-CZ 3.31Å; E31-R34 IonicContact OE1-NE 3.8Å; E31-R34 PolarHBondContact OE1-NE 3.11Å; E31-R34 IonicContact OE1-NH2 3.39Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 VanDerWaalsContact OE1-NH2 3.17Å; E31-R34 IonicContact OE2-CZ 2.66Å; E31-R34 IonicContact OE2-NE 3.95Å; E31-R34 IonicContact OE2-NH2 3.71Å; E31-R34 PolarHBondContact OE2-NH2 2.86Å; R34-Y42 CarbonylContact O-C 3.48Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.33Å; R34-R43 PolarHBondContact N-O 2.84Å; R34-R43 PolarHBondContact O-N 2.02Å; R34-V45 HydrophobicContact CB-CG2 4.21Å; R34-V45 HydrophobicContact CG-CG2 3.74Å
35F98.6Very high98.1Very high0 Ų057.2 Ų57.20%027%0.271CS..EExtended strand (participates in β ladder)trans-105.4139.8158.2176.3-90.6000108.9V22 T23 G40 Y42 L63 A66 R67V22-F35 CarbonylContact C-O 3.59Å; V22-F35 VanDerWaalsContact CA-O 3.28Å; V22-F35 WeakPolarHBondContact CA-O 3.49Å; V22-F35 WeakPolarHBondContact CG1-O 3.28Å; T23-F35 PolarHBondContact N-O 2.87Å; T23-F35 PolarHBondContact O-N 3.05Å; T23-F35 WeakPolarHBondContact OG1-CB 3.49Å; F35-G40 VanDerWaalsContact CE2-C 3.45Å; F35-Y42 HydrophobicContact CB-CD1 3.69Å; F35-Y42 HydrophobicContact CB-CE1 3.58Å; F35-Y42 HydrophobicContact CB-CE2 4.41Å; F35-Y42 HydrophobicContact CB-CG 4.19Å; F35-Y42 HydrophobicContact CD2-CD2 4.16Å; F35-Y42 HydrophobicContact CD2-CE2 4.16Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; F35-L63 HydrophobicContact CD2-CD1 4.45Å; F35-L63 HydrophobicContact CE2-CD1 4.02Å; F35-A66 HydrophobicContact CD1-CB 4.11Å; F35-A66 HydrophobicContact CD2-CB 3.77Å; F35-A66 HydrophobicContact CE1-CB 4.12Å; F35-A66 WeakPolarHBondContact CE1-O 3.48Å; F35-A66 HydrophobicContact CE2-CB 3.77Å; F35-A66 HydrophobicContact CG-CB 3.95Å; F35-A66 HydrophobicContact CZ-CB 3.96Å; F35-R67 HydrophobicContact CE2-CG 4.11Å; F35-R67 HydrophobicContact CZ-CB 4.39Å; F35-R67 HydrophobicContact CZ-CG 3.77Å
36D98.5Very high98.1Very high15 Ų1557.7 Ų57.78%0.0828%0.275CS..EExtended strand (participates in β ladder)trans-131.7122.8176.4-169-27.7000108.2R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 2.89Å; R20-D36 IonicContact CZ-OD2 3.45Å; R20-D36 IonicContact NE-OD1 2.8Å; R20-D36 PolarHBondContact NE-OD1 2.84Å; R20-D36 IonicContact NE-OD2 3.97Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 2.68Å; R20-D36 IonicContact NH2-OD2 3.32Å; R20-D36 PolarHBondContact NH2-OD2 3.12Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 2.75Å; D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 PolarHBondContact O-N 2.86Å; D36-G40 PolarHBondContact O-N 2.99Å
37S98.1Very high98.1Very high29 Ų2961.4 Ų61.420%0.20330%0.3CS..THydrogen-bonded Turntrans-61.1-30.1-176.261.90000113R20 G21 V39 G40 V70R20-S37 WeakPolarHBondContact CA-OG 3.34Å; G21-S37 PolarHBondContact N-OG 2.99Å; G21-S37 WeakPolarHBondContact O-CB 3.4Å; G21-S37 PolarHBondContact O-N 2.97Å; G21-S37 PolarHBondContact O-OG 2.84Å; S37-V39 PolarHBondContact O-N 3.16Å; S37-G40 PolarHBondContact O-N 2.85Å; S37-V70 VanDerWaalsContact CB-CG2 3.43Å
38D97.5Very high98Very high86 Ų8661.8 Ų61.846%0.4631%0.305SS..THydrogen-bonded Turntrans-70.9-19.7177.8-72.311.6000111.4R18 R20 D36R18-D38 IonicContact NH2-OD2 3.71Å; R18-D38 PolarHBondContact NH2-OD2 3.08Å; R20-D38 IonicContact NE-OD2 3.82Å; D36-D38 PolarHBondContact O-N 2.89Å; D36-D38 PolarHBondContact OD1-N 2.75Å
39V98Very high98.1Very high67 Ų6758.5 Ų58.541%0.40629%0.288SS..THydrogen-bonded Turntrans-99.2-34.6175.7-176.20000111.4D36 S37 V41D36-V39 HydrophobicContact CB-CB 4.24Å; D36-V39 HydrophobicContact CB-CG2 4Å; D36-V39 CarbonylContact O-C 3.57Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 PolarHBondContact O-N 2.86Å; S37-V39 PolarHBondContact O-N 3.16Å; V39-V41 VanDerWaalsContact C-N 3.34Å; V39-V41 HydrophobicContact CG1-CG2 3.88Å; V39-V41 PolarHBondContact O-N 2.95Å
40G97.7Very high98.2Very high12 Ų1254.1 Ų54.112%0.12427%0.271CS..THydrogen-bonded Turntrans76.611.417500000115.5F35 D36 S37 L63 R67F35-G40 VanDerWaalsContact CE2-C 3.45Å; D36-G40 PolarHBondContact O-N 2.99Å; S37-G40 PolarHBondContact O-N 2.85Å; G40-L63 WeakPolarHBondContact O-CD1 3.45Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.94Å; G40-R67 PolarHBondContact O-NH2 2.71Å
41V98.4Very high98.2Very high44 Ų4453.6 Ų53.627%0.26728%0.276SS..EExtended strand (participates in β ladder)trans-144.8159.9174.8-670000111.7V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.34Å; V39-V41 HydrophobicContact CG1-CG2 3.88Å; V39-V41 PolarHBondContact O-N 2.95Å; V41-N57 WeakPolarHBondContact CB-OD1 3.38Å; V41-L63 HydrophobicContact CB-CD1 4.4Å; V41-L63 HydrophobicContact CG1-CD1 4.19Å; V41-L63 HydrophobicContact CG1-CD2 4.23Å
42Y98.6Very high98.2Very high25 Ų2555.3 Ų55.310%0.09829%0.285CS..EExtended strand (participates in β ladder)trans-70.3138.7170-71.3-89.8000110.4V33 R34 F35 W56 N57 V62 L63 A66V33-Y42 HydrophobicContact CG2-CD1 4.31Å; R34-Y42 CarbonylContact O-C 3.48Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.33Å; F35-Y42 HydrophobicContact CB-CD1 3.69Å; F35-Y42 HydrophobicContact CB-CE1 3.58Å; F35-Y42 HydrophobicContact CB-CE2 4.41Å; F35-Y42 HydrophobicContact CB-CG 4.19Å; F35-Y42 HydrophobicContact CD2-CD2 4.16Å; F35-Y42 HydrophobicContact CD2-CE2 4.16Å; F35-Y42 HydrophobicContact CD2-CG 4.45Å; Y42-W56 AromaticContact CD1-CE3 3.44Å; Y42-W56 HydrophobicContact CD1-CE3 3.44Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.44Å; Y42-W56 AromaticContact CD1-CZ3 3.92Å; Y42-W56 HydrophobicContact CD1-CZ3 3.92Å; Y42-W56 HydrophobicContact CD2-CB 3.81Å; Y42-W56 HydrophobicContact CD2-CE3 4.42Å; Y42-W56 AromaticContact CE1-CE3 3.6Å; Y42-W56 HydrophobicContact CE1-CE3 3.6Å; Y42-W56 AromaticContact CE1-CZ3 3.98Å; Y42-W56 HydrophobicContact CE1-CZ3 3.98Å; Y42-W56 HydrophobicContact CE2-CB 4.07Å; Y42-W56 HydrophobicContact CG-CB 4.21Å; Y42-W56 AromaticContact CG-CE3 3.88Å; Y42-W56 HydrophobicContact CG-CE3 3.88Å; Y42-N57 PolarHBondContact N-OD1 2.87Å; Y42-N57 PolarHBondContact O-ND2 3.08Å; Y42-V62 HydrophobicContact CE2-CG1 4.1Å; Y42-L63 HydrophobicContact CD2-CD1 4.43Å; Y42-A66 HydrophobicContact CE2-CB 3.94Å
43R98.6Very high98.2Very high159 Ų15954.2 Ų54.260%0.628%0.283SS*.EExtended strand (participates in β ladder)trans-129.3131.1175.3-75.9-169.8152.7-173.3-7.3110.2V33 R34 V45V33-R43 WeakPolarHBondContact CA-O 3.46Å; R34-R43 PolarHBondContact N-O 2.84Å; R34-R43 PolarHBondContact O-N 2.02Å; R43-V45 PolarHBondContact O-N 3.45Å
44A98.4Very high98.2Very high38 Ų3860.7 Ų60.731%0.31431%0.313SS..EExtended strand (participates in β ladder)trans-62125165.500000109G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.48Å; A44-R50 HydrophobicContact CB-CB 4.38Å; A44-R50 HydrophobicContact CB-CG 3.79Å; A44-A53 HydrophobicContact CB-CB 4.21Å
45V98.4Very high98.2Very high64 Ų6463.5 Ų63.539%0.38832%0.324SS..SBendtrans-87.4-33.1173.2178.90000109.5E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CB 4.42Å; E31-V45 HydrophobicContact CG-CG2 4.06Å; E31-V45 WeakPolarHBondContact O-CB 3.25Å; E31-V45 WeakPolarHBondContact O-CG1 3.43Å; Y32-V45 PolarHBondContact O-N 2.68Å; R34-V45 HydrophobicContact CB-CG2 4.21Å; R34-V45 HydrophobicContact CG-CG2 3.74Å; R43-V45 PolarHBondContact O-N 3.45Å
46T98.1Very high98.2Very high25 Ų2565.6 Ų65.615%0.15333%0.333CS..SBendtrans-127.5163173.969.60000110.6E30 Y32 Q48 G49E30-T46 HydrophobicContact CG-CG2 3.94Å; E30-T46 WeakPolarHBondContact OE1-CB 3.49Å; E30-T46 VanDerWaalsContact OE1-CG2 3.23Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.49Å; E30-T46 PolarHBondContact OE1-OG1 3.3Å; Y32-T46 PolarHBondContact O-N 2.89Å; T46-Q48 VanDerWaalsContact CB-OE1 3.32Å; T46-Q48 PolarHBondContact O-N 2.85Å; T46-Q48 VanDerWaalsContact O-N 3.12Å; T46-Q48 PolarHBondContact OG1-OE1 3.04Å; T46-G49 PolarHBondContact O-N 3.32Å; T46-G49 VanDerWaalsContact O-N 3.08Å
47P97.9Very high98.2Very high88 Ų8867.2 Ų67.257%0.57134%0.341SS*.G310 helixtrans-53.6-32.8-179.2-28.136.5000114.2G49 R50P47-G49 VanDerWaalsContact C-N 3.25Å; P47-G49 PolarHBondContact O-N 3.29Å; P47-R50 WeakPolarHBondContact O-CG 3.31Å; P47-R50 PolarHBondContact O-N 2.84Å
48Q96.2Very high98.2Very high117 Ų11769.6 Ų69.655%0.54736%0.358SS..G310 helixtrans-63.1-29.8-179.3-64.683.3-15.300112.4T46 P51T46-Q48 VanDerWaalsContact CB-OE1 3.32Å; T46-Q48 PolarHBondContact O-N 2.85Å; T46-Q48 VanDerWaalsContact O-N 3.12Å; T46-Q48 PolarHBondContact OG1-OE1 3.04Å; Q48-P51 WeakPolarHBondContact O-CD 3.43Å
49G98.3Very high98.2Very high0 Ų069.2 Ų69.20%035%0.353CS..G310 helixtrans-88.73.2179.700000115.6Y32 A44 T46 P47 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.01Å; A44-G49 VanDerWaalsContact CB-C 3.48Å; T46-G49 PolarHBondContact O-N 3.32Å; T46-G49 VanDerWaalsContact O-N 3.08Å; P47-G49 VanDerWaalsContact C-N 3.25Å; P47-G49 PolarHBondContact O-N 3.29Å; G49-D52 PolarHBondContact O-N 3Å; G49-A53 WeakPolarHBondContact O-CB 3.26Å; G49-A53 PolarHBondContact O-N 2.93Å
50R98.6Very high98.2Very high151 Ų15173 Ų7357%0.5736%0.364SS*.Hα-helixtrans-59.6-47.8176.2-67.2-179.3-171.5-168.14.4112.7A44 P47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.38Å; A44-R50 HydrophobicContact CB-CG 3.79Å; P47-R50 WeakPolarHBondContact O-CG 3.31Å; P47-R50 PolarHBondContact O-N 2.84Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 2.91Å; R50-A53 PolarHBondContact O-N 2.92Å; R50-E54 WeakPolarHBondContact O-CB 3.25Å; R50-E54 WeakPolarHBondContact O-CG 3.28Å; R50-E54 PolarHBondContact O-N 3.31Å
51P98.5Very high98.2Very high81 Ų8180.4 Ų80.453%0.52640%0.396SS..Hα-helixtrans-59-43.1180-22.835.2000112.1Q48 Y55Q48-P51 WeakPolarHBondContact O-CD 3.43Å; P51-Y55 WeakPolarHBondContact O-CB 3.39Å; P51-Y55 PolarHBondContact O-N 2.96Å
52D98.3Very high98.1Very high51 Ų5181.2 Ų81.227%0.27340%0.4SS..Hα-helixtrans-68.4-43179.6-62.3-58.4000112.3Y32 V33 G49 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.45Å; Y32-D52 VanDerWaalsContact CE2-OD2 3.29Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.32Å; V33-D52 HydrophobicContact CG1-CB 4.48Å; G49-D52 PolarHBondContact O-N 3Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 2.91Å; D52-E54 PolarHBondContact O-N 2.98Å; D52-Y55 PolarHBondContact O-N 3.5Å; D52-W56 HydrophobicContact CB-CD2 4.37Å; D52-W56 HydrophobicContact CB-CE3 4.3Å; D52-W56 HydrophobicContact CB-CH2 3.97Å; D52-W56 HydrophobicContact CB-CZ2 4.04Å; D52-W56 HydrophobicContact CB-CZ3 4.14Å; D52-W56 WeakPolarHBondContact O-CB 3.43Å; D52-W56 VanDerWaalsContact O-CG 3.28Å; D52-W56 PolarHBondContact O-N 2.99Å
53A98.6Very high98.1Very high7 Ų780.8 Ų80.86%0.05840%0.4CS..Hα-helixtrans-61.8-45.2177.300000111.5V33 A44 G49 R50 N57V33-A53 HydrophobicContact CG2-CB 4Å; A44-A53 HydrophobicContact CB-CB 4.21Å; G49-A53 WeakPolarHBondContact O-CB 3.26Å; G49-A53 PolarHBondContact O-N 2.93Å; R50-A53 PolarHBondContact O-N 2.92Å; A53-N57 WeakPolarHBondContact O-CB 3.3Å; A53-N57 PolarHBondContact O-N 3.17Å; A53-N57 PolarHBondContact O-ND2 2.84Å
54E98.4Very high98Very high136 Ų13677.7 Ų77.764%0.63639%0.392SS*.Hα-helixtrans-63.8-48.6176.9-72.2170.5-167.600111.2R50 D52 N57 S58R50-E54 WeakPolarHBondContact O-CB 3.25Å; R50-E54 WeakPolarHBondContact O-CG 3.28Å; R50-E54 PolarHBondContact O-N 3.31Å; D52-E54 PolarHBondContact O-N 2.98Å; E54-N57 PolarHBondContact O-N 3.01Å; E54-S58 PolarHBondContact O-N 3.18Å; E54-S58 VanDerWaalsContact O-N 3.1Å
55Y98.5Very high97.9Very high138 Ų13877.7 Ų77.754%0.54140%0.396SS..Hα-helixtrans-59.7-54.4179-179.6-112.6000111.8P51 D52 N57 S58 Q59P51-Y55 WeakPolarHBondContact O-CB 3.39Å; P51-Y55 PolarHBondContact O-N 2.96Å; D52-Y55 PolarHBondContact O-N 3.5Å; Y55-N57 VanDerWaalsContact C-N 3.33Å; Y55-N57 PolarHBondContact O-N 3.29Å; Y55-S58 WeakPolarHBondContact O-CB 3.23Å; Y55-S58 PolarHBondContact O-N 2.92Å; Y55-S58 VanDerWaalsContact O-N 3.08Å; Y55-S58 PolarHBondContact O-OG 3.14Å; Y55-Q59 HydrophobicContact CE1-CG 4.46Å; Y55-Q59 HydrophobicContact CE2-CG 4.45Å; Y55-Q59 WeakPolarHBondContact O-CG 3.31Å; Y55-Q59 PolarHBondContact O-N 2.94Å
56W98.5Very high97.8Very high45 Ų4575.1 Ų75.117%0.1738%0.381CS..Hα-helixtrans-66-32.9-178.5-62.9-24.5000113.3H25 V33 Y42 D52 S58 Q59 V62H25-W56 AromaticContact CD2-CH2 3.29Å; H25-W56 WeakPolarHBondContact CD2-CH2 3.45Å; H25-W56 AromaticContact CD2-CZ3 3.73Å; H25-W56 AromaticContact NE2-CH2 3.56Å; H25-W56 AromaticContact NE2-CZ3 3.71Å; V33-W56 HydrophobicContact CB-CZ3 4.33Å; V33-W56 HydrophobicContact CG1-CH2 3.79Å; V33-W56 HydrophobicContact CG1-CZ3 3.43Å; V33-W56 VanDerWaalsContact CG1-CZ3 3.43Å; V33-W56 HydrophobicContact CG2-CE3 4.27Å; V33-W56 HydrophobicContact CG2-CZ3 3.91Å; Y42-W56 AromaticContact CD1-CE3 3.44Å; Y42-W56 HydrophobicContact CD1-CE3 3.44Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.44Å; Y42-W56 AromaticContact CD1-CZ3 3.92Å; Y42-W56 HydrophobicContact CD1-CZ3 3.92Å; Y42-W56 HydrophobicContact CD2-CB 3.81Å; Y42-W56 HydrophobicContact CD2-CE3 4.42Å; Y42-W56 AromaticContact CE1-CE3 3.6Å; Y42-W56 HydrophobicContact CE1-CE3 3.6Å; Y42-W56 AromaticContact CE1-CZ3 3.98Å; Y42-W56 HydrophobicContact CE1-CZ3 3.98Å; Y42-W56 HydrophobicContact CE2-CB 4.07Å; Y42-W56 HydrophobicContact CG-CB 4.21Å; Y42-W56 AromaticContact CG-CE3 3.88Å; Y42-W56 HydrophobicContact CG-CE3 3.88Å; D52-W56 HydrophobicContact CB-CD2 4.37Å; D52-W56 HydrophobicContact CB-CE3 4.3Å; D52-W56 HydrophobicContact CB-CH2 3.97Å; D52-W56 HydrophobicContact CB-CZ2 4.04Å; D52-W56 HydrophobicContact CB-CZ3 4.14Å; D52-W56 WeakPolarHBondContact O-CB 3.43Å; D52-W56 VanDerWaalsContact O-CG 3.28Å; D52-W56 PolarHBondContact O-N 2.99Å; W56-S58 VanDerWaalsContact C-N 3.27Å; W56-S58 PolarHBondContact O-N 3.33Å; W56-Q59 PolarHBondContact O-N 3.12Å; W56-V62 HydrophobicContact CB-CG1 4.13Å; W56-V62 HydrophobicContact CG-CG1 4.39Å
57N98.6Very high97.8Very high49 Ų4979.6 Ų79.626%0.26240%0.395SS..Hα-helixtrans-69.5-26174.6-73.9-30.7000112.7V41 Y42 A53 E54 Y55 Q59V41-N57 WeakPolarHBondContact CB-OD1 3.38Å; Y42-N57 PolarHBondContact N-OD1 2.87Å; Y42-N57 PolarHBondContact O-ND2 3.08Å; A53-N57 WeakPolarHBondContact O-CB 3.3Å; A53-N57 PolarHBondContact O-N 3.17Å; A53-N57 PolarHBondContact O-ND2 2.84Å; E54-N57 PolarHBondContact O-N 3.01Å; Y55-N57 VanDerWaalsContact C-N 3.33Å; Y55-N57 PolarHBondContact O-N 3.29Å; N57-Q59 VanDerWaalsContact C-N 3.31Å
58S98.2Very high97.7Very high79 Ų7976.8 Ų76.855%0.55238%0.379SS*.Hα-helixtrans-73.9-21.8173.479.20000113.5E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.18Å; E54-S58 VanDerWaalsContact O-N 3.1Å; Y55-S58 WeakPolarHBondContact O-CB 3.23Å; Y55-S58 PolarHBondContact O-N 2.92Å; Y55-S58 VanDerWaalsContact O-N 3.08Å; Y55-S58 PolarHBondContact O-OG 3.14Å; W56-S58 VanDerWaalsContact C-N 3.27Å; W56-S58 PolarHBondContact O-N 3.33Å; S58-K60 PolarHBondContact O-N 3.26Å
59Q98.3Very high97.6Very high77 Ų7772.2 Ų72.236%0.3636%0.36SS..  trans-89.599.1-178.4-60.5-58.6-55.900109.8Y55 W56 N57 E61 V62 L63Y55-Q59 HydrophobicContact CE1-CG 4.46Å; Y55-Q59 HydrophobicContact CE2-CG 4.45Å; Y55-Q59 WeakPolarHBondContact O-CG 3.31Å; Y55-Q59 PolarHBondContact O-N 2.94Å; W56-Q59 PolarHBondContact O-N 3.12Å; N57-Q59 VanDerWaalsContact C-N 3.31Å; Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.66Å; Q59-V62 HydrophobicContact CB-CB 3.86Å; Q59-V62 HydrophobicContact CB-CG2 3.65Å; Q59-V62 HydrophobicContact CG-CG2 4.41Å; Q59-V62 PolarHBondContact O-N 2.98Å; Q59-V62 VanDerWaalsContact O-N 3.1Å; Q59-L63 PolarHBondContact O-N 3.01Å; Q59-L63 VanDerWaalsContact O-N 3.08Å
60K97.1Very high97.5Very high147 Ų14773 Ų7364%0.63937%0.365SS*.Hα-helixtrans-52.4-47.3-174.9-176.3178.7174.4-176.20112.9S58 V62 L63 E64S58-K60 PolarHBondContact O-N 3.26Å; K60-V62 VanDerWaalsContact C-N 3.34Å; K60-V62 PolarHBondContact O-N 3.26Å; K60-L63 PolarHBondContact O-N 3.17Å; K60-E64 WeakPolarHBondContact CE-OE1 3.49Å; K60-E64 HydrophobicContact CG-CG 4.33Å; K60-E64 IonicContact NZ-OE1 3.64Å; K60-E64 WeakPolarHBondContact O-CB 3.37Å; K60-E64 WeakPolarHBondContact O-CG 3.32Å; K60-E64 PolarHBondContact O-N 3.42Å
61E97.1Very high97.4Very high168 Ų16870.3 Ų70.379%0.78536%0.362SS*.Hα-helixtrans-63.8-38.4-178.4-63.3-177.8178.700112.5Q59 G65Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.66Å; E61-G65 PolarHBondContact O-N 3.3Å
62V97Very high97.2Very high60 Ų6075.6 Ų75.636%0.36437%0.371SS..Hα-helixtrans-65.4-45.7177.71760000110.4Y42 W56 Q59 K60 G65 A66Y42-V62 HydrophobicContact CE2-CG1 4.1Å; W56-V62 HydrophobicContact CB-CG1 4.13Å; W56-V62 HydrophobicContact CG-CG1 4.39Å; Q59-V62 HydrophobicContact CB-CB 3.86Å; Q59-V62 HydrophobicContact CB-CG2 3.65Å; Q59-V62 HydrophobicContact CG-CG2 4.41Å; Q59-V62 PolarHBondContact O-N 2.98Å; Q59-V62 VanDerWaalsContact O-N 3.1Å; K60-V62 VanDerWaalsContact C-N 3.34Å; K60-V62 PolarHBondContact O-N 3.26Å; V62-G65 PolarHBondContact O-N 2.83Å; V62-A66 WeakPolarHBondContact O-CB 3.23Å; V62-A66 PolarHBondContact O-N 3.44Å
63L97.4Very high97.1Very high16 Ų1676.5 Ų76.58%0.08438%0.379CS..Hα-helixtrans-69-41.8-178.5-176.557.9000112.2F35 G40 V41 Y42 Q59 K60 A66 R67F35-L63 HydrophobicContact CD2-CD1 4.45Å; F35-L63 HydrophobicContact CE2-CD1 4.02Å; G40-L63 WeakPolarHBondContact O-CD1 3.45Å; V41-L63 HydrophobicContact CB-CD1 4.4Å; V41-L63 HydrophobicContact CG1-CD1 4.19Å; V41-L63 HydrophobicContact CG1-CD2 4.23Å; Y42-L63 HydrophobicContact CD2-CD1 4.43Å; Q59-L63 PolarHBondContact O-N 3.01Å; Q59-L63 VanDerWaalsContact O-N 3.08Å; K60-L63 PolarHBondContact O-N 3.17Å; L63-A66 PolarHBondContact O-N 2.87Å; L63-R67 VanDerWaalsContact O-CG 3.3Å; L63-R67 WeakPolarHBondContact O-CG 3.34Å; L63-R67 PolarHBondContact O-N 3.48Å
64E97.3Very high97.1Very high95 Ų9576.3 Ų76.344%0.44438%0.377SS..Hα-helixtrans-65.1-40.9174.5-73.2179.9168.300111.7K60 A66 R67 A68K60-E64 WeakPolarHBondContact CE-OE1 3.49Å; K60-E64 HydrophobicContact CG-CG 4.33Å; K60-E64 IonicContact NZ-OE1 3.64Å; K60-E64 WeakPolarHBondContact O-CB 3.37Å; K60-E64 WeakPolarHBondContact O-CG 3.32Å; K60-E64 PolarHBondContact O-N 3.42Å; E64-A66 PolarHBondContact O-N 2.9Å; E64-R67 PolarHBondContact O-N 2.64Å; E64-A68 WeakPolarHBondContact O-CB 3.04Å; E64-A68 PolarHBondContact O-N 2.63Å
65G96.8Very high97Very high38 Ų3873 Ų7339%0.39236%0.358SS..Hα-helixtrans-59.9-43.5173.100000112.7E61 V62 A68 S69E61-G65 PolarHBondContact O-N 3.3Å; V62-G65 PolarHBondContact O-N 2.83Å; G65-A68 PolarHBondContact O-N 3.13Å; G65-S69 PolarHBondContact O-N 2.72Å
66A96.3Very high96.8Very high9 Ų971.2 Ų71.27%0.07436%0.355CS..Hα-helixtrans-63.2-43.3176.400000112.1F35 Y42 V62 L63 E64 S69F35-A66 HydrophobicContact CD1-CB 4.11Å; F35-A66 HydrophobicContact CD2-CB 3.77Å; F35-A66 HydrophobicContact CE1-CB 4.12Å; F35-A66 WeakPolarHBondContact CE1-O 3.48Å; F35-A66 HydrophobicContact CE2-CB 3.77Å; F35-A66 HydrophobicContact CG-CB 3.95Å; F35-A66 HydrophobicContact CZ-CB 3.96Å; Y42-A66 HydrophobicContact CE2-CB 3.94Å; V62-A66 WeakPolarHBondContact O-CB 3.23Å; V62-A66 PolarHBondContact O-N 3.44Å; L63-A66 PolarHBondContact O-N 2.87Å; E64-A66 PolarHBondContact O-N 2.9Å; A66-S69 VanDerWaalsContact O-CB 3.27Å; A66-S69 WeakPolarHBondContact O-CB 3.39Å; A66-S69 PolarHBondContact O-N 2.93Å; A66-S69 PolarHBondContact O-OG 2.98Å
67R97.3Very high96.7Very high120 Ų12073 Ų7345%0.45337%0.368SS..Hα-helixtrans-62.5-42.3175.5-71.2166.4178.9172.5-1.9112.2F35 G40 L63 E64 S69F35-R67 HydrophobicContact CE2-CG 4.11Å; F35-R67 HydrophobicContact CZ-CB 4.39Å; F35-R67 HydrophobicContact CZ-CG 3.77Å; G40-R67 VanDerWaalsContact O-CZ 3.31Å; G40-R67 PolarHBondContact O-NE 2.94Å; G40-R67 PolarHBondContact O-NH2 2.71Å; L63-R67 VanDerWaalsContact O-CG 3.3Å; L63-R67 WeakPolarHBondContact O-CG 3.34Å; L63-R67 PolarHBondContact O-N 3.48Å; E64-R67 PolarHBondContact O-N 2.64Å; R67-S69 PolarHBondContact O-N 2.75Å
68A96.8Very high96.6Very high28 Ų2872.8 Ų72.823%0.23136%0.364CS..Hα-helixtrans-69.5-12178.800000113.8E64 G65 V70 D71 R72E64-A68 WeakPolarHBondContact O-CB 3.04Å; E64-A68 PolarHBondContact O-N 2.63Å; G65-A68 PolarHBondContact O-N 3.13Å; A68-V70 PolarHBondContact O-N 2.96Å; A68-D71 PolarHBondContact O-N 2.82Å; A68-R72 WeakPolarHBondContact O-CB 3.47Å; A68-R72 PolarHBondContact O-N 3.36Å
69S94Very high96.3Very high21 Ų2175 Ų7515%0.14737%0.365CS..Hα-helixtrans-62.7-27.5-179.271.20000113.5G65 A66 R67 D71 V73 C74G65-S69 PolarHBondContact O-N 2.72Å; A66-S69 VanDerWaalsContact O-CB 3.27Å; A66-S69 WeakPolarHBondContact O-CB 3.39Å; A66-S69 PolarHBondContact O-N 2.93Å; A66-S69 PolarHBondContact O-OG 2.98Å; R67-S69 PolarHBondContact O-N 2.75Å; S69-D71 VanDerWaalsContact C-N 3.33Å; S69-D71 PolarHBondContact O-N 2.71Å; S69-V73 WeakPolarHBondContact O-CA 3.44Å; S69-V73 VanDerWaalsContact O-CB 3.24Å; S69-V73 WeakPolarHBondContact O-CB 3.42Å; S69-V73 PolarHBondContact O-N 3.17Å; S69-C74 PolarHBondContact O-N 3.32Å
70V96.1Very high96.1Very high18 Ų1876.2 Ų76.211%0.10938%0.378CS..Iπ-helixtrans-57.3-48.7176.2176.80000110.5V19 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.91Å; V19-V70 HydrophobicContact CG1-CG1 3.88Å; S37-V70 VanDerWaalsContact CB-CG2 3.43Å; A68-V70 PolarHBondContact O-N 2.96Å; V70-C74 WeakPolarHBondContact O-CB 3.37Å; V70-C74 PolarHBondContact O-N 3.08Å; V70-R75 PolarHBondContact O-N 3.35Å
71D96Very high95.8Very high93 Ų9370.5 Ų70.550%0.49736%0.358SS..Iπ-helixtrans-83.8-47.9-178-58.9-37.8000111.4A68 S69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.82Å; S69-D71 VanDerWaalsContact C-N 3.33Å; S69-D71 PolarHBondContact O-N 2.71Å; D71-V73 PolarHBondContact O-N 3Å; D71-R75 WeakPolarHBondContact OD1-CD 3.42Å; D71-R75 IonicContact OD1-CZ 3.81Å; D71-R75 IonicContact OD1-NE 2.75Å; D71-R75 PolarHBondContact OD1-NE 3.47Å; D71-H76 PolarHBondContact O-N 3.12Å
72R95.3Very high95.4Very high193 Ų19367.4 Ų67.473%0.72834%0.339SS*.Iπ-helixtrans-71.3-28.6-173.4-68.9-174173.4171.4-0.4114.2A68 H76A68-R72 WeakPolarHBondContact O-CB 3.47Å; A68-R72 PolarHBondContact O-N 3.36Å; R72-H76 VanDerWaalsContact O-CB 3.3Å; R72-H76 WeakPolarHBondContact O-CB 3.15Å
73V95.9Very high94.6Very high70 Ų7074.9 Ų74.942%0.42436%0.361SS..Iπ-helixtrans-111.7-58.8-177.8-176.50000109.9S69 D71 N77S69-V73 WeakPolarHBondContact O-CA 3.44Å; S69-V73 VanDerWaalsContact O-CB 3.24Å; S69-V73 WeakPolarHBondContact O-CB 3.42Å; S69-V73 PolarHBondContact O-N 3.17Å; D71-V73 PolarHBondContact O-N 3Å; V73-N77 WeakPolarHBondContact O-CB 3.47Å; V73-N77 PolarHBondContact O-N 3.25Å; V73-N77 PolarHBondContact O-ND2 2.89Å
74C97.3Very high94Very high3 Ų376.5 Ų76.52%0.0238%0.382CS..Iπ-helixtrans-68-54.8-171.3-59.70000112.3C10 F12 V19 S69 V70 Y78C10-C74 HydrophobicContact CB-CB 3.52Å; C10-C74 WeakPolarHBondContact CB-SG 3.5Å; C10-C74 WeakPolarHBondContact SG-CA 3.4Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.05Å; F12-C74 HydrophobicContact CE1-CB 4.15Å; F12-C74 HydrophobicContact CZ-CB 3.98Å; F12-C74 WeakPolarHBondContact CZ-O 3.33Å; V19-C74 HydrophobicContact CG1-CB 3.55Å; S69-C74 PolarHBondContact O-N 3.32Å; V70-C74 WeakPolarHBondContact O-CB 3.37Å; V70-C74 PolarHBondContact O-N 3.08Å; C74-Y78 VanDerWaalsContact O-CB 3.3Å; C74-Y78 WeakPolarHBondContact O-CB 3.28Å; C74-Y78 PolarHBondContact O-N 3.33Å
75R96.8Very high93.5Very high66 Ų6675.2 Ų75.225%0.24938%0.377CS..Iπ-helixtrans-65-47.3179.8-65.3-179.5-172.6-73.2-6.5111.9T16 V19 V70 D71 N77 Y78 E79T16-R75 PolarHBondContact O-NH1 3.12Å; T16-R75 PolarHBondContact O-NH2 2.79Å; V19-R75 HydrophobicContact CG2-CG 4.15Å; V70-R75 PolarHBondContact O-N 3.35Å; D71-R75 WeakPolarHBondContact OD1-CD 3.42Å; D71-R75 IonicContact OD1-CZ 3.81Å; D71-R75 IonicContact OD1-NE 2.75Å; D71-R75 PolarHBondContact OD1-NE 3.47Å; R75-N77 PolarHBondContact O-N 2.96Å; R75-Y78 WeakPolarHBondContact O-CB 3.3Å; R75-Y78 PolarHBondContact O-N 3.03Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; R75-E79 WeakPolarHBondContact O-CG 3.48Å; R75-E79 PolarHBondContact O-N 2.69Å
76H95.3Very high93.2Very high100 Ų10076.5 Ų76.546%0.46338%0.375SS..Hα-helixtrans-54-52.2176.9179.169.2000112.2D71 R72 Y78 E79 V80D71-H76 PolarHBondContact O-N 3.12Å; R72-H76 VanDerWaalsContact O-CB 3.3Å; R72-H76 WeakPolarHBondContact O-CB 3.15Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 3.2Å; H76-E79 PolarHBondContact O-N 3.38Å; H76-V80 WeakPolarHBondContact O-CG2 3.4Å; H76-V80 PolarHBondContact O-N 3.26Å; H76-V80 VanDerWaalsContact O-N 3.08Å
77N95.6Very high92.9Very high84 Ų8480.5 Ų80.545%0.44939%0.392SS..Hα-helixtrans-68.8-31.4-179.7-70.6-27.1000112.5V73 R75 V80 A81V73-N77 WeakPolarHBondContact O-CB 3.47Å; V73-N77 PolarHBondContact O-N 3.25Å; V73-N77 PolarHBondContact O-ND2 2.89Å; R75-N77 PolarHBondContact O-N 2.96Å; N77-V80 PolarHBondContact O-N 2.89Å; N77-A81 WeakPolarHBondContact O-CB 3.19Å; N77-A81 PolarHBondContact O-N 2.85Å
78Y95.9Very high92.8Very high43 Ų4379.6 Ų79.617%0.16939%0.389CS..Hα-helixtrans-60-46.7172.4-177-78.1000111F12 G15 T16 C74 R75 H76 A81 Y82 L86F12-Y78 HydrophobicContact CB-CD2 4.33Å; F12-Y78 HydrophobicContact CB-CE2 4.16Å; F12-Y78 AromaticContact CD1-CD2 3.38Å; F12-Y78 HydrophobicContact CD1-CD2 3.38Å; F12-Y78 AromaticContact CD1-CE2 3.97Å; F12-Y78 HydrophobicContact CD1-CE2 3.97Å; F12-Y78 HydrophobicContact CD1-CG 4.1Å; F12-Y78 AromaticContact CD2-CD2 4Å; F12-Y78 HydrophobicContact CD2-CD2 4Å; F12-Y78 AromaticContact CE1-CD2 3.53Å; F12-Y78 HydrophobicContact CE1-CD2 3.53Å; F12-Y78 AromaticContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE1-CG 3.9Å; F12-Y78 HydrophobicContact CE2-CD2 4.11Å; F12-Y78 AromaticContact CG-CD2 3.63Å; F12-Y78 HydrophobicContact CG-CD2 3.63Å; F12-Y78 AromaticContact CG-CE2 3.96Å; F12-Y78 HydrophobicContact CG-CE2 3.96Å; F12-Y78 AromaticContact CZ-CD2 3.89Å; F12-Y78 HydrophobicContact CZ-CD2 3.89Å; F12-Y78 HydrophobicContact CZ-CG 4.34Å; G15-Y78 WeakPolarHBondContact CA-OH 3.47Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.19Å; T16-Y78 HydrophobicContact CG2-CE1 3.62Å; T16-Y78 HydrophobicContact CG2-CE2 4.4Å; T16-Y78 HydrophobicContact CG2-CG 3.66Å; C74-Y78 VanDerWaalsContact O-CB 3.3Å; C74-Y78 WeakPolarHBondContact O-CB 3.28Å; C74-Y78 PolarHBondContact O-N 3.33Å; R75-Y78 WeakPolarHBondContact O-CB 3.3Å; R75-Y78 PolarHBondContact O-N 3.03Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 3.2Å; Y78-A81 CarbonylContact O-C 3.53Å; Y78-A81 PolarHBondContact O-N 3.21Å; Y78-Y82 AromaticContact CE1-CD2 3.7Å; Y78-Y82 HydrophobicContact CE1-CD2 3.7Å; Y78-Y82 HydrophobicContact CE1-CE2 4.37Å; Y78-Y82 WeakPolarHBondContact O-CA 3.37Å; Y78-Y82 WeakPolarHBondContact O-CB 3.36Å; Y78-Y82 PolarHBondContact O-N 3.22Å; Y78-L86 HydrophobicContact CD1-CD1 4.06Å; Y78-L86 HydrophobicContact CD2-CD1 3.58Å; Y78-L86 HydrophobicContact CE1-CD1 3.73Å; Y78-L86 HydrophobicContact CE2-CD1 3.23Å; Y78-L86 HydrophobicContact CG-CD1 3.98Å
79E93Very high92.8Very high127 Ų12783.9 Ų83.959%0.59340%0.399SS*.Hα-helixtrans-62.4-44.3178.9-71.2171.7-175.200111.8R75 H76 A81 Y82R75-E79 WeakPolarHBondContact O-CG 3.48Å; R75-E79 PolarHBondContact O-N 2.69Å; H76-E79 PolarHBondContact O-N 3.38Å; E79-A81 VanDerWaalsContact C-N 3.34Å; E79-A81 PolarHBondContact O-N 2.9Å; E79-Y82 WeakPolarHBondContact O-CB 3.19Å; E79-Y82 PolarHBondContact O-N 3.3Å
80V93.1Very high93Very high102 Ų10284.9 Ų84.962%0.61840%0.404SS*.Hα-helixtrans-61.6-43.6174.8174.90000111H76 N77 Y82H76-V80 WeakPolarHBondContact O-CG2 3.4Å; H76-V80 PolarHBondContact O-N 3.26Å; H76-V80 VanDerWaalsContact O-N 3.08Å; N77-V80 PolarHBondContact O-N 2.89Å; V80-Y82 VanDerWaalsContact C-N 3.3Å; V80-Y82 PolarHBondContact O-N 2.94Å
81A91.9Very high93.1Very high26 Ų2689.6 Ų89.622%0.21543%0.425CS..Hα-helixtrans-75.8-15.5-179.600000113.7N77 Y78 E79 R83 G84 I85 L86N77-A81 WeakPolarHBondContact O-CB 3.19Å; N77-A81 PolarHBondContact O-N 2.85Å; Y78-A81 CarbonylContact O-C 3.53Å; Y78-A81 PolarHBondContact O-N 3.21Å; E79-A81 VanDerWaalsContact C-N 3.34Å; E79-A81 PolarHBondContact O-N 2.9Å; A81-R83 PolarHBondContact O-N 2.94Å; A81-G84 PolarHBondContact O-N 2.98Å; A81-I85 HydrophobicContact CB-CB 4.36Å; A81-I85 HydrophobicContact CB-CD1 4.17Å; A81-I85 PolarHBondContact O-N 2.96Å; A81-L86 PolarHBondContact O-N 2.83Å
82Y89.1Confident93.2Very high103 Ų10385.6 Ų85.640%0.40440%0.404SS..Iπ-helixtrans-58.4-54-168.4-176.5-103.7000112.5Y78 E79 V80 G84 L86 Q87Y78-Y82 AromaticContact CE1-CD2 3.7Å; Y78-Y82 HydrophobicContact CE1-CD2 3.7Å; Y78-Y82 HydrophobicContact CE1-CE2 4.37Å; Y78-Y82 WeakPolarHBondContact O-CA 3.37Å; Y78-Y82 WeakPolarHBondContact O-CB 3.36Å; Y78-Y82 PolarHBondContact O-N 3.22Å; E79-Y82 WeakPolarHBondContact O-CB 3.19Å; E79-Y82 PolarHBondContact O-N 3.3Å; V80-Y82 VanDerWaalsContact C-N 3.3Å; V80-Y82 PolarHBondContact O-N 2.94Å; Y82-G84 VanDerWaalsContact C-N 3.31Å; Y82-G84 PolarHBondContact O-N 2.78Å; Y82-L86 HydrophobicContact CD2-CB 4.39Å; Y82-L86 HydrophobicContact CD2-CD1 4.11Å; Y82-Q87 HydrophobicContact CD1-CG 4.43Å; Y82-Q87 VanDerWaalsContact CE1-CD 3.47Å; Y82-Q87 HydrophobicContact CE1-CG 4.13Å; Y82-Q87 VanDerWaalsContact CE1-NE2 3.29Å; Y82-Q87 HydrophobicContact CE2-CG 4.49Å; Y82-Q87 WeakPolarHBondContact O-CB 3.4Å; Y82-Q87 WeakPolarHBondContact O-CG 3.36Å; Y82-Q87 PolarHBondContact O-N 2.87Å; Y82-Q87 PolarHBondContact OH-NE2 3.3Å
83R80.3Confident93.4Very high217 Ų21780.1 Ų80.182%0.81939%0.392SS*.Iπ-helixtrans-69.7-28.5-178.2-65.7-173.9-179.4-175.40.5113.1A81A81-R83 PolarHBondContact O-N 2.94Å
84G83.8Confident93.5Very high50 Ų5077.7 Ų77.752%0.51538%0.377SS..Iπ-helixtrans-93.1-54.5-173.500000114.1A81 Y82 R88A81-G84 PolarHBondContact O-N 2.98Å; Y82-G84 VanDerWaalsContact C-N 3.31Å; Y82-G84 PolarHBondContact O-N 2.78Å; G84-R88 WeakPolarHBondContact O-CB 3.44Å
85I87.5Confident93.5Very high68 Ų6881 Ų8135%0.34940%0.397SS..Iπ-helixtrans-99.3-46.4-168.9-61.2174.8000111.3A81 R88 Y118 W148A81-I85 HydrophobicContact CB-CB 4.36Å; A81-I85 HydrophobicContact CB-CD1 4.17Å; A81-I85 PolarHBondContact O-N 2.96Å; I85-R88 WeakPolarHBondContact O-CB 3.44Å; I85-R88 PolarHBondContact O-N 2.92Å; I85-Y118 PolarHBondContact O-OH 3.23Å; I85-W148 HydrophobicContact CD1-CH2 4.05Å; I85-W148 HydrophobicContact CD1-CZ3 4.5Å; I85-W148 HydrophobicContact CG1-CH2 4.45Å; I85-W148 HydrophobicContact CG1-CZ3 4.48Å; I85-W148 HydrophobicContact CG2-CH2 4.17Å; I85-W148 HydrophobicContact CG2-CZ3 3.61Å
86L89.3Confident93.5Very high65 Ų6579.1 Ų79.134%0.3439%0.392SS..Iπ-helixtrans-75.7-35.9-172-58.2-178.3000112Y78 A81 Y82 R89Y78-L86 HydrophobicContact CD1-CD1 4.06Å; Y78-L86 HydrophobicContact CD2-CD1 3.58Å; Y78-L86 HydrophobicContact CE1-CD1 3.73Å; Y78-L86 HydrophobicContact CE2-CD1 3.23Å; Y78-L86 HydrophobicContact CG-CD1 3.98Å; A81-L86 PolarHBondContact O-N 2.83Å; Y82-L86 HydrophobicContact CD2-CB 4.39Å; Y82-L86 HydrophobicContact CD2-CD1 4.11Å; L86-R89 PolarHBondContact O-NH1 2.98Å
87Q91.7Very high93.4Very high93 Ų9376.6 Ų76.644%0.43539%0.385SS..SBendtrans-87.3-2.1173.6-68.2-172.8-4300113.6Y82 R89Y82-Q87 HydrophobicContact CD1-CG 4.43Å; Y82-Q87 VanDerWaalsContact CE1-CD 3.47Å; Y82-Q87 HydrophobicContact CE1-CG 4.13Å; Y82-Q87 VanDerWaalsContact CE1-NE2 3.29Å; Y82-Q87 HydrophobicContact CE2-CG 4.49Å; Y82-Q87 WeakPolarHBondContact O-CB 3.4Å; Y82-Q87 WeakPolarHBondContact O-CG 3.36Å; Y82-Q87 PolarHBondContact O-N 2.87Å; Y82-Q87 PolarHBondContact OH-NE2 3.3Å; Q87-R89 PolarHBondContact O-N 3.35Å
88R94.8Very high93.1Very high102 Ų10275.4 Ų75.439%0.38538%0.382SS..  trans-57.4129.9177.2-175.1177.4175.886.9-1.4109.8G84 I85 V90 Y118G84-R88 WeakPolarHBondContact O-CB 3.44Å; I85-R88 WeakPolarHBondContact O-CB 3.44Å; I85-R88 PolarHBondContact O-N 2.92Å; R88-V90 HydrophobicContact CG-CG2 4.29Å; R88-Y118 HydrophobicContact CB-CD1 3.8Å; R88-Y118 HydrophobicContact CB-CE1 3.69Å; R88-Y118 HydrophobicContact CG-CD1 3.73Å; R88-Y118 HydrophobicContact CG-CE1 4.08Å; R88-Y118 HydrophobicContact CG-CG 4.44Å; R88-Y118 VanDerWaalsContact O-CD1 3.3Å; R88-Y118 WeakPolarHBondContact O-CD1 3.27Å
89R96.6Very high92.4Very high118 Ų11874.6 Ų74.645%0.44538%0.383SS..  trans-134.1129.6173.8-65.1-59.4177.9-91.5-1.3107.7L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 2.98Å; Q87-R89 PolarHBondContact O-N 3.35Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.32Å
90V97.8Very high91.1Very high42 Ų4279.4 Ų79.426%0.25540%0.396SS..BIsolated β-bridgetrans-131.3124.4174.2-1730000106.7R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.29Å; V90-D116 WeakPolarHBondContact CG1-O 3.28Å; V90-F117 WeakPolarHBondContact O-CA 3.39Å; V90-Y118 PolarHBondContact N-O 2.96Å; V90-Y118 PolarHBondContact O-N 3.35Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; V90-H172 PolarHBondContact O-CE1 3.08Å; V90-H172 VanDerWaalsContact O-CE1 3.3Å; V90-S174 PolarHBondContact O-OG 3.1Å
91E98.5Very high89.3Confident117 Ų11777.5 Ų77.555%0.54738%0.384SS..PPolyproline II helixtrans-69.4140.5-179.3-63-174.3167.200111.6S174 L175E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.3Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; E91-L175 HydrophobicContact CB-CD2 3.99Å; E91-L175 HydrophobicContact CG-CD2 3.72Å
92P98.6Very high87.4Confident8 Ų885.5 Ų85.55%0.05242%0.417CS..PPolyproline II helixtrans-70146.617525-29.8000111.9V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.34Å; P92-V94 HydrophobicContact CG-CG2 4.48Å; P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 VanDerWaalsContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.33Å; P92-T115 VanDerWaalsContact CA-O 3.3Å; P92-T115 WeakPolarHBondContact CA-O 3.43Å; P92-F117 HydrophobicContact CB-CB 3.76Å; P92-F117 HydrophobicContact CB-CD1 4.17Å; P92-F117 HydrophobicContact CB-CG 4.27Å; P92-F117 HydrophobicContact CG-CB 4.42Å; P92-V170 HydrophobicContact CG-CG1 4.02Å; P92-H172 HydrophobicContact CG-CB 4.34Å; P92-L175 HydrophobicContact CG-CD1 4.19Å; P92-I179 HydrophobicContact CG-CD1 4.18Å
93T98.5Very high85.7Confident78 Ų7885.1 Ų85.148%0.47944%0.435SS..EExtended strand (participates in β ladder)trans-87.9131.2157.4-58.60000108.4V114 T115T93-V114 WeakPolarHBondContact O-CA 3.46Å; T93-T115 PolarHBondContact N-O 3.49Å; T93-T115 PolarHBondContact O-N 3.42Å
94V98.6Very high84.4Confident19 Ų1980.1 Ų80.112%0.11542%0.424CS..EExtended strand (participates in β ladder)trans-120.2127.3-177.7-173.80000109.5P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.34Å; P92-V94 HydrophobicContact CG-CG2 4.48Å; V94-S113 WeakPolarHBondContact CA-O 3.15Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.3Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.16Å; V94-V170 HydrophobicContact CG2-CG1 4.41Å; V94-V170 HydrophobicContact CG2-CG2 3.77Å; V94-I179 HydrophobicContact CB-CG2 4Å; V94-I179 HydrophobicContact CG2-CB 4.29Å; V94-I179 HydrophobicContact CG2-CD1 4.15Å; V94-I179 HydrophobicContact CG2-CG2 3.79Å; V94-V181 HydrophobicContact CB-CG2 3.87Å; V94-V181 HydrophobicContact CG1-CB 4.26Å; V94-V181 HydrophobicContact CG1-CG2 3.65Å
95T98Very high82.7Confident72 Ų7284.3 Ų84.344%0.44244%0.435SS..EExtended strand (participates in β ladder)trans-136.3144.7174.956.40000110.3C112 S113T95-C112 WeakPolarHBondContact O-CA 3.39Å; T95-S113 PolarHBondContact N-O 3.24Å; T95-S113 PolarHBondContact O-N 3.4Å
96I96.3Very high80.9Confident28 Ų2887.3 Ų87.314%0.14445%0.447CS..EExtended strand (participates in β ladder)trans-108134.4170.5-61.4174.5000108.8L110 I111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CB 4.44Å; I96-L110 HydrophobicContact CG2-CD2 4.19Å; I96-I111 WeakPolarHBondContact CA-O 3.3Å; I96-W126 HydrophobicContact CD1-CH2 3.8Å; I96-W126 HydrophobicContact CD1-CZ3 3.82Å; I96-W126 HydrophobicContact CG1-CH2 3.95Å; I96-W126 HydrophobicContact CG1-CZ3 4.47Å; I96-W126 HydrophobicContact CG2-CH2 3.88Å; I96-C168 HydrophobicContact CD1-CB 3.7Å; I96-C168 HydrophobicContact CG1-CB 3.97Å; I96-V181 HydrophobicContact CD1-CB 4.06Å; I96-V181 HydrophobicContact CD1-CG1 3.96Å; I96-V181 WeakPolarHBondContact CD1-O 2.82Å; I96-V181 HydrophobicContact CG1-CB 4.29Å; I96-V181 HydrophobicContact CG1-CG1 3.98Å; I96-W183 HydrophobicContact CB-CB 4.26Å; I96-W183 HydrophobicContact CD1-CB 4.26Å; I96-W183 HydrophobicContact CG2-CB 3.65Å; I96-W183 HydrophobicContact CG2-CG 3.99Å
97S92.6Very high79.4Confident46 Ų4690.5 Ų90.532%0.32246%0.46SS..EExtended strand (participates in β ladder)trans-142144.2172.959.80000111I111S97-I111 PolarHBondContact N-O 3.49Å; S97-I111 PolarHBondContact O-N 2.91Å
98P90.2Very high78.8Confident60 Ų6088.3 Ų88.339%0.3945%0.451SS..EExtended strand (participates in β ladder)trans-70.5139.6168.829.5-33000110R100 L109 L110P98-R100 PolarHBondContact O-N 2.97Å; P98-L109 CarbonylContact C-O 3.44Å; P98-L109 WeakPolarHBondContact CA-O 3.3Å; P98-L110 HydrophobicContact CB-CD2 4.39Å
99S80.4Confident78.5Confident26 Ų2686.4 Ų86.418%0.18245%0.448CS..  trans-64.8121.3170-175.20000109.5T101 L109S99-T101 PolarHBondContact O-N 2.87Å; S99-T101 PolarHBondContact OG-OG1 2.79Å; S99-L109 PolarHBondContact N-O 3.1Å
100R65.9Low78.4Confident228 Ų22880.8 Ų80.886%0.8643%0.427SS*.  trans-9490169.5-67.8-172.7-171.5-173.93.2108.7P98P98-R100 PolarHBondContact O-N 2.97Å
101T54.5Low78.3Confident62 Ų6280.2 Ų80.238%0.3842%0.422SS..  trans-10697.9167.55.30000109.1S99 A103 L104S99-T101 PolarHBondContact O-N 2.87Å; S99-T101 PolarHBondContact OG-OG1 2.79Å; T101-A103 PolarHBondContact O-N 3.27Å; T101-A103 VanDerWaalsContact O-N 3.12Å; T101-L104 PolarHBondContact O-N 3.36Å
102E52.3Low78.2Confident194 Ų19474.6 Ų74.691%0.90740%0.396SS*.THydrogen-bonded Turntrans-58.7-20.9177.9-70.8178.6160.400112.9
103A54.3Low78.2Confident94 Ų9475.3 Ų75.378%0.77740%0.401SS*.THydrogen-bonded Turntrans-81.6-16.4-174.500000115.3T101T101-A103 PolarHBondContact O-N 3.27Å; T101-A103 VanDerWaalsContact O-N 3.12Å
104L51.5Low78.2Confident112 Ų11271.6 Ų71.659%0.58638%0.379SS*.THydrogen-bonded Turntrans-120-9-168-79163.1000115.4T101 H106T101-L104 PolarHBondContact O-N 3.36Å; L104-H106 PolarHBondContact O-CD2 3.06Å; L104-H106 PolarHBondContact O-N 2.8Å
105N49.1Very low78.2Confident138 Ų13872 Ų7274%0.73838%0.381SS*.  trans47.419.4-176.5-85.1-12.2000114.9
106H49.3Very low78.2Confident131 Ų13172 Ų7261%0.60638%0.379SS*.  trans-112.694.7176.2-69.9-58.2000107.5L104 N108L104-H106 PolarHBondContact O-CD2 3.06Å; L104-H106 PolarHBondContact O-N 2.8Å; H106-N108 PolarHBondContact O-N 2.93Å
107H58.3Low78.3Confident133 Ų13370.7 Ų70.762%0.61637%0.372SS*.  trans-74.838.5177.2-68.4-68.6000112.9
108N78.9Confident78.6Confident47 Ų4770 Ų7025%0.25136%0.362SS..  trans-107.819.8-161.4-76.612.5000112.8H106 E157 M158H106-N108 PolarHBondContact O-N 2.93Å; N108-E157 CarbonylContact O-C 3.55Å; N108-E157 VanDerWaalsContact O-CA 3.23Å; N108-E157 WeakPolarHBondContact O-CA 3.35Å; N108-M158 WeakPolarHBondContact CA-O 3.39Å; N108-M158 WeakPolarHBondContact CB-O 3.39Å; N108-M158 PolarHBondContact ND2-O 3.2Å; N108-M158 WeakPolarHBondContact O-CG 3.2Å; N108-M158 PolarHBondContact O-N 2.95Å
109L88.9Confident78.9Confident61 Ų6167.8 Ų67.832%0.31935%0.348SS..EExtended strand (participates in β ladder)trans-124.7123.1178.5-78.2165.8000110.6P98 S99 M155 L156 E157P98-L109 CarbonylContact C-O 3.44Å; P98-L109 WeakPolarHBondContact CA-O 3.3Å; S99-L109 PolarHBondContact N-O 3.1Å; L109-M155 HydrophobicContact CD2-CB 4.44Å; L109-L156 WeakPolarHBondContact CA-O 3.4Å; L109-E157 HydrophobicContact CD2-CB 4.06Å
110L93.1Very high79.7Confident0 Ų068.5 Ų68.50%035%0.353CS..EExtended strand (participates in β ladder)trans-96.4139.1162.7-68.3177.3000109.5I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CB 4.44Å; I96-L110 HydrophobicContact CG2-CD2 4.19Å; P98-L110 HydrophobicContact CB-CD2 4.39Å; L110-W126 HydrophobicContact CB-CH2 3.71Å; L110-W126 HydrophobicContact CB-CZ2 3.94Å; L110-W126 HydrophobicContact CB-CZ3 4.45Å; L110-W126 HydrophobicContact CD1-CH2 4.25Å; L110-W126 HydrophobicContact CD1-CZ3 4.25Å; L110-M155 CarbonylContact O-C 3.53Å; L110-M155 WeakPolarHBondContact O-CA 3.38Å; L110-L156 PolarHBondContact N-O 3.38Å; L110-L156 PolarHBondContact O-N 3.22Å; L110-M158 HydrophobicContact CD1-CE 4.16Å; L110-M158 HydrophobicContact CD1-SD 3.81Å; L110-M158 HydrophobicContact CD2-CE 3.49Å; L110-M158 VanDerWaalsContact CD2-CE 3.49Å; L110-M158 HydrophobicContact CD2-SD 4.26Å; L110-M158 HydrophobicContact CG-CE 3.45Å; L110-M158 VanDerWaalsContact CG-CE 3.45Å; L110-M158 HydrophobicContact CG-CG 4.37Å; L110-M158 HydrophobicContact CG-SD 3.67Å; L110-Y166 HydrophobicContact CD1-CD1 4.05Å; L110-Y166 HydrophobicContact CD1-CD2 3.99Å; L110-Y166 HydrophobicContact CD1-CG 3.58Å; L110-W183 HydrophobicContact CD1-CD2 4.05Å; L110-W183 HydrophobicContact CD1-CE3 3.66Å; L110-W183 HydrophobicContact CD1-CG 4.42Å; L110-W183 HydrophobicContact CD1-CZ3 4.21Å; L110-W183 HydrophobicContact CD2-CD2 3.6Å; L110-W183 HydrophobicContact CD2-CE3 3.89Å; L110-W183 HydrophobicContact CD2-CG 3.97Å; L110-W183 HydrophobicContact CD2-CH2 4.4Å; L110-W183 HydrophobicContact CD2-CZ2 4.16Å; L110-W183 HydrophobicContact CD2-CZ3 4.27Å; L110-W183 HydrophobicContact CG-CD2 4.48Å; L110-W183 HydrophobicContact CG-CE3 4.37Å
111I95.9Very high81.2Confident30 Ų3063.3 Ų63.315%0.15434%0.338CS..EExtended strand (participates in β ladder)trans-116.4117.6178.5-48.1-177.9000107.5I96 S97 L153 M155I96-I111 WeakPolarHBondContact CA-O 3.3Å; S97-I111 PolarHBondContact N-O 3.49Å; S97-I111 PolarHBondContact O-N 2.91Å; I111-L153 HydrophobicContact CG2-CB 4.21Å; I111-L153 HydrophobicContact CG2-CD2 4.39Å; I111-M155 HydrophobicContact CG1-CG 4.15Å; I111-M155 HydrophobicContact CG2-CG 4.16Å
112C98Very high83.3Confident0 Ų062.2 Ų62.20%033%0.33CS..EExtended strand (participates in β ladder)trans-90.9105.6165.4-176.20000108.2T95 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.39Å; C112-W126 HydrophobicContact CB-CH2 4.08Å; C112-W126 HydrophobicContact CB-CZ2 3.48Å; C112-W126 VanDerWaalsContact CB-CZ2 3.48Å; C112-V154 PolarHBondContact N-O 3.01Å; C112-V154 PolarHBondContact O-N 3.08Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.3Å; C112-C168 WeakPolarHBondContact SG-CB 3.41Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.27Å
113S98.3Very high85.5Confident23 Ų2357.6 Ų57.616%0.16131%0.306CS..EExtended strand (participates in β ladder)trans-90.6117.1176.7-58.30000108.9V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.15Å; T95-S113 PolarHBondContact N-O 3.24Å; T95-S113 PolarHBondContact O-N 3.4Å; S113-L153 WeakPolarHBondContact OG-CD2 2.98Å
114V98.7Very high87.6Confident0 Ų054.4 Ų54.40%028%0.277CS..EExtended strand (participates in β ladder)trans-116.4109.9179.7-170.50000108.1P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 VanDerWaalsContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.33Å; T93-V114 WeakPolarHBondContact O-CA 3.46Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.3Å; V114-F117 HydrophobicContact CB-CE1 4.44Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 4Å; V114-F117 WeakPolarHBondContact O-CE1 3.48Å; V114-I122 HydrophobicContact CG1-CD1 3.46Å; V114-I122 VanDerWaalsContact CG1-CD1 3.46Å; V114-V124 HydrophobicContact CG2-CG1 4.32Å; V114-V124 HydrophobicContact CG2-CG2 4Å; V114-Q151 CarbonylContact O-C 3.51Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.39Å; V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.32Å; V114-I152 PolarHBondContact O-N 3.24Å; V114-V170 HydrophobicContact CG1-CG1 4.1Å; V114-V170 HydrophobicContact CG2-CG2 3.89Å
115T98.6Very high89.8Confident28 Ų2851.4 Ų51.417%0.17226%0.258CS..EExtended strand (participates in β ladder)trans-125.3164.7-16966.70000112.8P92 T93 F117 Q151P92-T115 VanDerWaalsContact CA-O 3.3Å; P92-T115 WeakPolarHBondContact CA-O 3.43Å; T93-T115 PolarHBondContact N-O 3.49Å; T93-T115 PolarHBondContact O-N 3.42Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 2.79Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å
116D98.1Very high92.2Very high72 Ų7244.9 Ų44.939%0.38522%0.223SC..EExtended strand (participates in β ladder)trans61.925.4166.7-48.7-53.4000115.6V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.28Å; D116-F150 PolarHBondContact N-O 3.1Å; D116-F150 VanDerWaalsContact N-O 3.08Å
117F98.5Very high94.5Very high0 Ų040.3 Ų40.30%020%0.202CC..EExtended strand (participates in β ladder)trans-100.5157.1-176.865.4-89.8000114V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.39Å; P92-F117 HydrophobicContact CB-CB 3.76Å; P92-F117 HydrophobicContact CB-CD1 4.17Å; P92-F117 HydrophobicContact CB-CG 4.27Å; P92-F117 HydrophobicContact CG-CB 4.42Å; V114-F117 HydrophobicContact CB-CE1 4.44Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 4Å; V114-F117 WeakPolarHBondContact O-CE1 3.48Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 2.79Å; F117-P119 VanDerWaalsContact CD2-O 3.32Å; F117-P119 WeakPolarHBondContact CD2-O 3.41Å; F117-I122 HydrophobicContact CD1-CD1 3.93Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.89Å; F117-I122 HydrophobicContact CE1-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.85Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.14Å; F117-I122 HydrophobicContact CZ-CD1 3.66Å; F117-I122 HydrophobicContact CZ-CG2 3.75Å; F117-L142 HydrophobicContact CE2-CD1 4.16Å; F117-L142 HydrophobicContact CZ-CD1 3.65Å; F117-T149 CarbonylContact O-C 3.54Å; F117-T149 WeakPolarHBondContact O-CA 3.2Å; F117-F150 VanDerWaalsContact CD1-O 3.26Å; F117-F150 WeakPolarHBondContact CD1-O 3.43Å; F117-F150 HydrophobicContact CD2-CB 4.18Å; F117-F150 HydrophobicContact CE1-CB 4.27Å; F117-F150 WeakPolarHBondContact CE1-O 3.02Å; F117-F150 HydrophobicContact CE2-CB 3.76Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.08Å; F117-F150 PolarHBondContact O-N 3.44Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.12Å; F117-H172 AromaticContact CD2-CD2 3.86Å; F117-H172 AromaticContact CD2-NE2 3.64Å
118Y97.9Very high96.3Very high32 Ų3236.7 Ų36.713%0.12518%0.183CC..BIsolated β-bridgetrans-154.1137.6171-176.4-81.7000110.3I85 R88 R89 V90 W148 F150 H172I85-Y118 PolarHBondContact O-OH 3.23Å; R88-Y118 HydrophobicContact CB-CD1 3.8Å; R88-Y118 HydrophobicContact CB-CE1 3.69Å; R88-Y118 HydrophobicContact CG-CD1 3.73Å; R88-Y118 HydrophobicContact CG-CE1 4.08Å; R88-Y118 HydrophobicContact CG-CG 4.44Å; R88-Y118 VanDerWaalsContact O-CD1 3.3Å; R88-Y118 WeakPolarHBondContact O-CD1 3.27Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.32Å; V90-Y118 PolarHBondContact N-O 2.96Å; V90-Y118 PolarHBondContact O-N 3.35Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; Y118-W148 WeakPolarHBondContact CB-O 3.35Å; Y118-W148 WeakPolarHBondContact CD2-O 3.48Å; Y118-W148 HydrophobicContact CE2-CE3 4.22Å; Y118-F150 HydrophobicContact CD2-CD2 4.11Å; Y118-F150 AromaticContact CD2-CE2 3.64Å; Y118-F150 HydrophobicContact CD2-CE2 3.64Å; Y118-F150 AromaticContact CE2-CE2 3.97Å; Y118-F150 HydrophobicContact CE2-CE2 3.97Å; Y118-H172 VanDerWaalsContact C-CE1 3.42Å; Y118-H172 PolarHBondContact O-CE1 3.38Å
119P97.1Very high97.1Very high13 Ų1338 Ų388%0.08419%0.19CC..SBendcis-80.2-174.98.636.3-41000113.3F117 Q121 H172F117-P119 VanDerWaalsContact CD2-O 3.32Å; F117-P119 WeakPolarHBondContact CD2-O 3.41Å; P119-Q121 VanDerWaalsContact C-N 3.27Å; P119-Q121 PolarHBondContact O-N 3.37Å; P119-H172 PolarHBondContact O-NE2 2.91Å
120S97Very high97.3Very high41 Ų4142 Ų4229%0.28721%0.211SC..SBendtrans-68.3-21-176.347.60000115I122S120-I122 PolarHBondContact O-N 2.86Å
121Q96.4Very high97.5Very high118 Ų11849 Ų4955%0.55124%0.244SC*.  trans-74.1116.5-176.5-58.682.28.600109.8P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.27Å; P119-Q121 PolarHBondContact O-N 3.37Å; Q121-H172 PolarHBondContact O-CD2 2.94Å; Q121-P173 VanDerWaalsContact O-CD 3.31Å; Q121-P173 WeakPolarHBondContact O-CD 3.45Å
122I98.4Very high97.6Very high40 Ų4052 Ų5221%0.20526%0.258CS..  trans-143.8151.5-179.1-164.6160.8000109.9V114 F117 S120 V124 I152 V170 H172V114-I122 HydrophobicContact CG1-CD1 3.46Å; V114-I122 VanDerWaalsContact CG1-CD1 3.46Å; F117-I122 HydrophobicContact CD1-CD1 3.93Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.89Å; F117-I122 HydrophobicContact CE1-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.85Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.14Å; F117-I122 HydrophobicContact CZ-CD1 3.66Å; F117-I122 HydrophobicContact CZ-CG2 3.75Å; S120-I122 PolarHBondContact O-N 2.86Å; I122-V124 HydrophobicContact CD1-CG2 4.35Å; I122-V124 HydrophobicContact CG1-CG2 4.11Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.07Å; I122-H172 HydrophobicContact CD1-CB 4.45Å; I122-H172 HydrophobicContact CG1-CB 4.26Å
123K98.5Very high97.5Very high96 Ų9654.7 Ų54.742%0.41727%0.27SS..EExtended strand (participates in β ladder)trans-127.4121.8172.5-178.3-178.5172.2-151.10108.8V170 E171K123-V170 WeakPolarHBondContact O-CA 3.27Å; K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 WeakPolarHBondContact CD-OE1 3.46Å; K123-E171 WeakPolarHBondContact CE-OE1 3.38Å; K123-E171 PolarHBondContact N-O 2.94Å; K123-E171 IonicContact NZ-OE1 3.03Å; K123-E171 PolarHBondContact NZ-OE1 3.41Å; K123-E171 IonicContact NZ-OE2 3.97Å; K123-E171 PolarHBondContact O-N 2.61Å
124V98.6Very high97.4Very high27 Ų2758.7 Ų58.716%0.16429%0.293CS..EExtended strand (participates in β ladder)trans-123.4129.8-178-176.80000107.6V114 I122 I152 V154 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.32Å; V114-V124 HydrophobicContact CG2-CG2 4Å; I122-V124 HydrophobicContact CD1-CG2 4.35Å; I122-V124 HydrophobicContact CG1-CG2 4.11Å; V124-I152 HydrophobicContact CG2-CG2 4.31Å; V124-V154 HydrophobicContact CB-CB 4.48Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.83Å; V124-V154 HydrophobicContact CG1-CG1 4.27Å; V124-V154 HydrophobicContact CG1-CG2 3.62Å; V124-V154 HydrophobicContact CG2-CG2 4.27Å; V124-H169 WeakPolarHBondContact CA-O 3.11Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.46Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å
125R98.5Very high97.1Very high50 Ų5062 Ų6219%0.18932%0.321CS..EExtended strand (participates in β ladder)trans-134149.2-177.8-69.2-177.9-74.8159.94.7110.3F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.42Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; R125-E132 WeakPolarHBondContact CD-OE1 3.49Å; R125-E132 IonicContact CZ-OE2 3.31Å; R125-E132 IonicContact NH1-OE2 2.71Å; R125-E132 PolarHBondContact NH1-OE2 3.41Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 3.48Å; R125-H169 PolarHBondContact NH2-NE2 2.92Å; R125-H169 PolarHBondContact O-N 2.84Å; R125-E171 IonicContact CZ-OE1 3.17Å; R125-E171 IonicContact NE-OE1 2.96Å; R125-E171 PolarHBondContact NE-OE1 3.16Å; R125-E171 IonicContact NH2-OE1 3.19Å; R125-E171 PolarHBondContact NH2-OE1 2.63Å
126W98.3Very high96.8Very high1 Ų162.4 Ų62.40%0.00433%0.331CS..EExtended strand (participates in β ladder)trans-101.6144.2171.7-82.8108.2000110.3I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.8Å; I96-W126 HydrophobicContact CD1-CZ3 3.82Å; I96-W126 HydrophobicContact CG1-CH2 3.95Å; I96-W126 HydrophobicContact CG1-CZ3 4.47Å; I96-W126 HydrophobicContact CG2-CH2 3.88Å; L110-W126 HydrophobicContact CB-CH2 3.71Å; L110-W126 HydrophobicContact CB-CZ2 3.94Å; L110-W126 HydrophobicContact CB-CZ3 4.45Å; L110-W126 HydrophobicContact CD1-CH2 4.25Å; L110-W126 HydrophobicContact CD1-CZ3 4.25Å; C112-W126 HydrophobicContact CB-CH2 4.08Å; C112-W126 HydrophobicContact CB-CZ2 3.48Å; C112-W126 VanDerWaalsContact CB-CZ2 3.48Å; W126-E132 WeakPolarHBondContact O-CA 3.46Å; W126-E133 HydrophobicContact CB-CB 4.26Å; W126-E133 PolarHBondContact O-N 3.47Å; W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; W126-V154 PolarHBondContact NE1-O 2.82Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; W126-L156 HydrophobicContact CB-CD2 4.15Å; W126-L156 HydrophobicContact CD2-CB 3.93Å; W126-L156 HydrophobicContact CD2-CD2 4Å; W126-L156 HydrophobicContact CE3-CD2 4.09Å; W126-L156 HydrophobicContact CG-CB 3.89Å; W126-L156 HydrophobicContact CG-CD2 4.06Å; W126-L156 HydrophobicContact CG-CG 4.43Å; W126-L156 HydrophobicContact CZ2-CB 4.38Å; W126-T167 CarbonylContact C-O 3.57Å; W126-T167 WeakPolarHBondContact CA-O 3.29Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.18Å; W126-C168 HydrophobicContact CZ3-CB 4.09Å
127F98Very high96.7Very high34 Ų3461.3 Ų61.315%0.14933%0.327CS..EExtended strand (participates in β ladder)trans-130.3147.3170.7-67.6-104.6000109R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.42Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; F127-Q131 CarbonylContact C-O 3.6Å; F127-Q131 WeakPolarHBondContact CA-O 3.48Å; F127-E132 HydrophobicContact CD1-CB 4Å; F127-E132 HydrophobicContact CE1-CB 3.63Å; F127-E132 HydrophobicContact CE1-CG 4.21Å; F127-E132 HydrophobicContact CE2-CG 4.44Å; F127-E132 HydrophobicContact CZ-CB 4Å; F127-E132 HydrophobicContact CZ-CG 4.06Å; F127-Y166 CarbonylContact O-C 3.58Å; F127-Y166 WeakPolarHBondContact O-CA 3.15Å; F127-T167 PolarHBondContact N-O 3.49Å; F127-T167 PolarHBondContact O-N 2.92Å; F127-H169 HydrophobicContact CD2-CB 3.88Å; F127-H169 HydrophobicContact CE2-CB 3.65Å
128R96.3Very high96.5Very high58 Ų5865.6 Ų65.622%0.21935%0.352CS..EExtended strand (participates in β ladder)trans-125.4121167.9178.7-174.5177.5175.64.9107.8D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 2.96Å; R128-Q131 PolarHBondContact N-O 3.17Å; R128-Q131 PolarHBondContact O-N 3.43Å; R128-E133 HydrophobicContact CB-CG 3.58Å; R128-D164 IonicContact CZ-OD1 3.49Å; R128-D164 IonicContact CZ-OD2 3.32Å; R128-D164 VanDerWaalsContact CZ-OD2 3.32Å; R128-D164 VanDerWaalsContact NE-CG 3.32Å; R128-D164 IonicContact NE-OD1 2.98Å; R128-D164 PolarHBondContact NE-OD1 3.06Å; R128-D164 IonicContact NE-OD2 3.35Å; R128-D164 PolarHBondContact NE-OD2 2.03Å; R128-D164 VanDerWaalsContact NH2-CG 3.28Å; R128-D164 IonicContact NH2-OD1 3.12Å; R128-D164 PolarHBondContact NH2-OD1 3.3Å; R128-D164 VanDerWaalsContact NH2-OD1 3.12Å; R128-D164 IonicContact NH2-OD2 2.69Å; R128-D164 PolarHBondContact NH2-OD2 3.06Å; R128-V165 WeakPolarHBondContact CA-O 3.35Å; R128-Y166 HydrophobicContact CB-CD1 4.19Å; R128-Y166 HydrophobicContact CB-CE1 4.14Å; R128-Y166 HydrophobicContact CG-CD1 4.29Å; R128-Y166 HydrophobicContact CG-CE1 3.91Å
129N95.4Very high96.5Very high75 Ų7567.4 Ų67.440%0.40137%0.37SS..THydrogen-bonded Turntrans48.749.3-178.8-52.4-35.6000111.8Q131 D164 V165N129-Q131 PolarHBondContact O-N 2.85Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; N129-D164 PolarHBondContact ND2-OD1 3.41Å; N129-D164 WeakPolarHBondContact OD1-CA 3.43Å; N129-V165 PolarHBondContact N-O 2.94Å; N129-V165 PolarHBondContact OD1-N 2.9Å
130D94.3Very high96.4Very high144 Ų14468.3 Ų68.377%0.7738%0.375SS*.THydrogen-bonded Turntrans64.56-177.5-57.1-49.5000116.9R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 2.96Å
131Q96.7Very high96.5Very high147 Ų14771.7 Ų71.769%0.68740%0.396SS*.EExtended strand (participates in β ladder)trans-100.6129.8173.6-61.3-169.8-5.900110.6F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.6Å; F127-Q131 WeakPolarHBondContact CA-O 3.48Å; R128-Q131 PolarHBondContact N-O 3.17Å; R128-Q131 PolarHBondContact O-N 3.43Å; N129-Q131 PolarHBondContact O-N 2.85Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; Q131-E133 PolarHBondContact O-N 2.86Å
132E97.6Very high96.5Very high94 Ų9469.4 Ų69.444%0.43939%0.387SS..EExtended strand (participates in β ladder)trans-65.6122.7-179.3-170.8169.1158.400110.4R125 W126 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3.49Å; R125-E132 IonicContact CZ-OE2 3.31Å; R125-E132 IonicContact NH1-OE2 2.71Å; R125-E132 PolarHBondContact NH1-OE2 3.41Å; W126-E132 WeakPolarHBondContact O-CA 3.46Å; F127-E132 HydrophobicContact CD1-CB 4Å; F127-E132 HydrophobicContact CE1-CB 3.63Å; F127-E132 HydrophobicContact CE1-CG 4.21Å; F127-E132 HydrophobicContact CE2-CG 4.44Å; F127-E132 HydrophobicContact CZ-CB 4Å; F127-E132 HydrophobicContact CZ-CG 4.06Å; E132-T134 HydrophobicContact CG-CG2 4.39Å
133E95.8Very high96.5Very high55 Ų5570.8 Ų70.826%0.25739%0.394SS..EExtended strand (participates in β ladder)trans-98.1124177.9-72-69.6-176.700109.6W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.26Å; W126-E133 PolarHBondContact O-N 3.47Å; R128-E133 HydrophobicContact CB-CG 3.58Å; Q131-E133 PolarHBondContact O-N 2.86Å; E133-V137 WeakPolarHBondContact O-CG2 3.47Å; E133-L156 HydrophobicContact CB-CD1 4.23Å
134T96.2Very high96.5Very high107 Ų10774.5 Ų74.566%0.65641%0.406SS*.  trans-121.9-24.117856.50000112.3E132E132-T134 HydrophobicContact CG-CG2 4.39Å
135A94Very high96.4Very high71 Ų7175.9 Ų75.959%0.58741%0.412SS*.THydrogen-bonded Turntrans-71136.2173.700000110V137A135-V137 PolarHBondContact O-N 3.45Å
136G90.9Very high96.3Very high36 Ų3676.6 Ų76.637%0.37144%0.435SS..THydrogen-bonded Turntrans71.56.6-179.600000114.8E157G136-E157 PolarHBondContact O-N 3.48Å
137V96.1Very high96.2Very high49 Ų4980.8 Ų80.830%0.29746%0.458SS..EExtended strand (participates in β ladder)trans-84.8125.5175.3179.90000110.6W126 E133 A135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; E133-V137 WeakPolarHBondContact O-CG2 3.47Å; A135-V137 PolarHBondContact O-N 3.45Å; V137-V154 HydrophobicContact CG1-CG1 3.65Å; V137-M155 CarbonylContact C-O 3.5Å; V137-M155 VanDerWaalsContact CA-O 3.29Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V137-L156 HydrophobicContact CG2-CD1 3.68Å
138V95.3Very high96Very high89 Ų8986 Ų8654%0.53948%0.477SS..EExtended strand (participates in β ladder)trans-132.6138177.6-177.20000109.4M155V138-M155 HydrophobicContact CB-CE 4.4Å; V138-M155 HydrophobicContact CG1-CE 4.19Å; V138-M155 PolarHBondContact N-O 2.63Å; V138-M155 PolarHBondContact O-N 3.32Å
139S96.3Very high96.1Very high70 Ų7083.9 Ų83.949%0.4947%0.47SS..EExtended strand (participates in β ladder)trans-118.5151.7175.961.40000112.4L153S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.38Å
140T96.4Very high96.2Very high32 Ų3280.7 Ų80.720%0.19645%0.453CS..PPolyproline II helixtrans-70.2159.1164.8620000110L153 M155T140-L153 HydrophobicContact CG2-CB 3.88Å; T140-L153 HydrophobicContact CG2-CD1 4.29Å; T140-L153 HydrophobicContact CG2-CG 4.3Å; T140-L153 PolarHBondContact N-O 2.83Å; T140-L153 PolarHBondContact OG1-N 3.29Å; T140-L153 VanDerWaalsContact OG1-N 3.16Å; T140-M155 HydrophobicContact CG2-CE 4.32Å
141P97.6Very high96.4Very high112 Ų11276.7 Ų76.773%0.72743%0.429SS*.PPolyproline II helixtrans-52.8152157.8-22.133.6000110.3I143P141-I143 PolarHBondContact O-N 3.25Å
142L97.4Very high96.5Very high71 Ų7170.7 Ų70.737%0.37240%0.402SS..PPolyproline II helixtrans-63.5126.2173.1-174.674.5000109.8F117 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.16Å; F117-L142 HydrophobicContact CZ-CD1 3.65Å; L142-F150 HydrophobicContact CD1-CB 4.02Å; L142-F150 HydrophobicContact CD1-CD1 4.45Å; L142-F150 HydrophobicContact CD2-CD1 3.6Å; L142-F150 HydrophobicContact CD2-CE1 4.02Å; L142-F150 HydrophobicContact CD2-CG 4.19Å; L142-F150 HydrophobicContact CG-CB 4.35Å; L142-F150 HydrophobicContact CG-CD1 3.88Å; L142-F150 HydrophobicContact CG-CG 4.44Å; L142-I152 HydrophobicContact CD1-CB 4.26Å
143I98Very high96.5Very high68 Ų6868.9 Ų68.935%0.34940%0.395SS..EExtended strand (participates in β ladder)trans-98.9133.8-178.2-59.2160.5000109P141 F150 Q151P141-I143 PolarHBondContact O-N 3.25Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.37Å; I143-Q151 HydrophobicContact CB-CG 3.6Å; I143-Q151 HydrophobicContact CD1-CG 4.06Å; I143-Q151 HydrophobicContact CG1-CG 4.4Å; I143-Q151 HydrophobicContact CG2-CG 3.89Å; I143-Q151 PolarHBondContact N-O 3.44Å; I143-Q151 PolarHBondContact O-N 3.44Å
144R97.8Very high96.6Very high175 Ų17566.6 Ų66.666%0.6638%0.384SS*.EExtended strand (participates in β ladder)trans-100.2121.1174.1-177.5-174.9-65.1-92.1-1.1109G146 F150R144-G146 PolarHBondContact O-N 3.25Å; R144-F150 HydrophobicContact CB-CD1 4.22Å; R144-F150 HydrophobicContact CB-CE1 4.05Å; R144-F150 HydrophobicContact CG-CE1 4.11Å
145N97.1Very high96.6Very high55 Ų5563.8 Ų63.829%0.29436%0.364SS..  trans-78.8-19.3-173.7-66.4-19.9000113.6D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.47Å; N145-T149 PolarHBondContact N-O 3.49Å; N145-T149 VanDerWaalsContact N-O 3.12Å; N145-T149 PolarHBondContact ND2-OG1 3.42Å; N145-Q151 VanDerWaalsContact OD1-CD 3.31Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.21Å; N145-Q151 PolarHBondContact OD1-NE2 3.36Å
146G96.2Very high96.7Very high66 Ų6660.6 Ų60.668%0.6834%0.337SS*.SBendtrans91.4-3.4-179.200000114.4R144R144-G146 PolarHBondContact O-N 3.25Å
147D96.1Very high96.7Very high89 Ų8965 Ų6548%0.47635%0.349SS..SBendtrans-113.421.9-179.666.9-7.9000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.47Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.36Å; D147-T149 PolarHBondContact OD1-N 2.92Å; D147-T149 PolarHBondContact OD1-OG1 2.82Å; D147-T149 PolarHBondContact OD2-OG1 2.8Å
148W94.9Very high96.3Very high144 Ų14463.2 Ų63.255%0.54534%0.337SS..SBendtrans69.120.5-172.9-57.877.4000115.3I85 Y118I85-W148 HydrophobicContact CD1-CH2 4.05Å; I85-W148 HydrophobicContact CD1-CZ3 4.5Å; I85-W148 HydrophobicContact CG1-CH2 4.45Å; I85-W148 HydrophobicContact CG1-CZ3 4.48Å; I85-W148 HydrophobicContact CG2-CH2 4.17Å; I85-W148 HydrophobicContact CG2-CZ3 3.61Å; Y118-W148 WeakPolarHBondContact CB-O 3.35Å; Y118-W148 WeakPolarHBondContact CD2-O 3.48Å; Y118-W148 HydrophobicContact CE2-CE3 4.22Å
149T98Very high95.8Very high12 Ų1262.9 Ų62.97%0.07434%0.339CS..  trans-117.7165.1167.570.50000112.2F117 N145 D147F117-T149 CarbonylContact O-C 3.54Å; F117-T149 WeakPolarHBondContact O-CA 3.2Å; N145-T149 PolarHBondContact N-O 3.49Å; N145-T149 VanDerWaalsContact N-O 3.12Å; N145-T149 PolarHBondContact ND2-OG1 3.42Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.36Å; D147-T149 PolarHBondContact OD1-N 2.92Å; D147-T149 PolarHBondContact OD1-OG1 2.82Å; D147-T149 PolarHBondContact OD2-OG1 2.8Å
150F98.5Very high95.2Very high8 Ų862.5 Ų62.54%0.03534%0.335CS..EExtended strand (participates in β ladder)trans-125.6161.8177-62.9-88.1000110.9D116 F117 Y118 L142 I143 R144D116-F150 PolarHBondContact N-O 3.1Å; D116-F150 VanDerWaalsContact N-O 3.08Å; F117-F150 VanDerWaalsContact CD1-O 3.26Å; F117-F150 WeakPolarHBondContact CD1-O 3.43Å; F117-F150 HydrophobicContact CD2-CB 4.18Å; F117-F150 HydrophobicContact CE1-CB 4.27Å; F117-F150 WeakPolarHBondContact CE1-O 3.02Å; F117-F150 HydrophobicContact CE2-CB 3.76Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.08Å; F117-F150 PolarHBondContact O-N 3.44Å; Y118-F150 HydrophobicContact CD2-CD2 4.11Å; Y118-F150 AromaticContact CD2-CE2 3.64Å; Y118-F150 HydrophobicContact CD2-CE2 3.64Å; Y118-F150 AromaticContact CE2-CE2 3.97Å; Y118-F150 HydrophobicContact CE2-CE2 3.97Å; L142-F150 HydrophobicContact CD1-CB 4.02Å; L142-F150 HydrophobicContact CD1-CD1 4.45Å; L142-F150 HydrophobicContact CD2-CD1 3.6Å; L142-F150 HydrophobicContact CD2-CE1 4.02Å; L142-F150 HydrophobicContact CD2-CG 4.19Å; L142-F150 HydrophobicContact CG-CB 4.35Å; L142-F150 HydrophobicContact CG-CD1 3.88Å; L142-F150 HydrophobicContact CG-CG 4.44Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.37Å; R144-F150 HydrophobicContact CB-CD1 4.22Å; R144-F150 HydrophobicContact CB-CE1 4.05Å; R144-F150 HydrophobicContact CG-CE1 4.11Å
151Q98.4Very high94.7Very high60 Ų6067.6 Ų67.628%0.2836%0.356SS..EExtended strand (participates in β ladder)trans-143.7153.4170.563.7-175.6-1000111.1V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.51Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.39Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å; I143-Q151 HydrophobicContact CB-CG 3.6Å; I143-Q151 HydrophobicContact CD1-CG 4.06Å; I143-Q151 HydrophobicContact CG1-CG 4.4Å; I143-Q151 HydrophobicContact CG2-CG 3.89Å; I143-Q151 PolarHBondContact N-O 3.44Å; I143-Q151 PolarHBondContact O-N 3.44Å; N145-Q151 VanDerWaalsContact OD1-CD 3.31Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.21Å; N145-Q151 PolarHBondContact OD1-NE2 3.36Å
152I98.6Very high94.2Very high21 Ų2174.7 Ų74.711%0.10837%0.368CS..EExtended strand (participates in β ladder)trans-146.8142.2174.6-170168.9000109.5V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.32Å; V114-I152 PolarHBondContact O-N 3.24Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.12Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; V124-I152 HydrophobicContact CG2-CG2 4.31Å; L142-I152 HydrophobicContact CD1-CB 4.26Å; I152-V154 HydrophobicContact CD1-CG2 4.45Å; I152-V154 HydrophobicContact CG1-CG2 4.31Å
153L97.8Very high93.9Very high56 Ų5674.5 Ų74.529%0.29338%0.384SS..EExtended strand (participates in β ladder)trans-108.4128.9171.2-52.7179.7000108.5I111 S113 S139 T140I111-L153 HydrophobicContact CG2-CB 4.21Å; I111-L153 HydrophobicContact CG2-CD2 4.39Å; S113-L153 WeakPolarHBondContact OG-CD2 2.98Å; S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.38Å; T140-L153 HydrophobicContact CG2-CB 3.88Å; T140-L153 HydrophobicContact CG2-CD1 4.29Å; T140-L153 HydrophobicContact CG2-CG 4.3Å; T140-L153 PolarHBondContact N-O 2.83Å; T140-L153 PolarHBondContact OG1-N 3.29Å; T140-L153 VanDerWaalsContact OG1-N 3.16Å
154V97.8Very high93.7Very high7 Ų772.5 Ų72.54%0.04237%0.374CS..EExtended strand (participates in β ladder)trans-119.5112.6174.9-173.70000108.9C112 V124 W126 V137 I152C112-V154 PolarHBondContact N-O 3.01Å; C112-V154 PolarHBondContact O-N 3.08Å; V124-V154 HydrophobicContact CB-CB 4.48Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.83Å; V124-V154 HydrophobicContact CG1-CG1 4.27Å; V124-V154 HydrophobicContact CG1-CG2 3.62Å; V124-V154 HydrophobicContact CG2-CG2 4.27Å; W126-V154 PolarHBondContact NE1-O 2.82Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; V137-V154 HydrophobicContact CG1-CG1 3.65Å; I152-V154 HydrophobicContact CD1-CG2 4.45Å; I152-V154 HydrophobicContact CG1-CG2 4.31Å
155M95.9Very high93.6Very high48 Ų4866.8 Ų66.824%0.23636%0.358CS..EExtended strand (participates in β ladder)trans-101.3140.6-172.8-60.3163.2-7700109.6L109 L110 I111 V137 V138 T140L109-M155 HydrophobicContact CD2-CB 4.44Å; L110-M155 CarbonylContact O-C 3.53Å; L110-M155 WeakPolarHBondContact O-CA 3.38Å; I111-M155 HydrophobicContact CG1-CG 4.15Å; I111-M155 HydrophobicContact CG2-CG 4.16Å; V137-M155 CarbonylContact C-O 3.5Å; V137-M155 VanDerWaalsContact CA-O 3.29Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V138-M155 HydrophobicContact CB-CE 4.4Å; V138-M155 HydrophobicContact CG1-CE 4.19Å; V138-M155 PolarHBondContact N-O 2.63Å; V138-M155 PolarHBondContact O-N 3.32Å; T140-M155 HydrophobicContact CG2-CE 4.32Å
156L95.2Very high93.5Very high4 Ų464.3 Ų64.32%0.02135%0.345CS..EExtended strand (participates in β ladder)trans-121.9121.4174.617267.4000109.2L109 L110 W126 E133 V137 Y166L109-L156 WeakPolarHBondContact CA-O 3.4Å; L110-L156 PolarHBondContact N-O 3.38Å; L110-L156 PolarHBondContact O-N 3.22Å; W126-L156 HydrophobicContact CB-CD2 4.15Å; W126-L156 HydrophobicContact CD2-CB 3.93Å; W126-L156 HydrophobicContact CD2-CD2 4Å; W126-L156 HydrophobicContact CE3-CD2 4.09Å; W126-L156 HydrophobicContact CG-CB 3.89Å; W126-L156 HydrophobicContact CG-CD2 4.06Å; W126-L156 HydrophobicContact CG-CG 4.43Å; W126-L156 HydrophobicContact CZ2-CB 4.38Å; E133-L156 HydrophobicContact CB-CD1 4.23Å; V137-L156 HydrophobicContact CG2-CD1 3.68Å; L156-Y166 HydrophobicContact CD2-CD1 3.63Å; L156-Y166 HydrophobicContact CD2-CE1 3.96Å
157E92Very high93.6Very high129 Ų12961.8 Ų61.860%0.60332%0.316SS*.EExtended strand (participates in β ladder)trans-73.5123.7165.5-168.7174.6-172.900110.1N108 L109 G136N108-E157 CarbonylContact O-C 3.55Å; N108-E157 VanDerWaalsContact O-CA 3.23Å; N108-E157 WeakPolarHBondContact O-CA 3.35Å; L109-E157 HydrophobicContact CD2-CB 4.06Å; G136-E157 PolarHBondContact O-N 3.48Å
158M86.9Confident93.7Very high11 Ų1157.5 Ų57.55%0.05429%0.293CS..  trans-129.8156-172.561.2154.617300112.4N108 L110 P160 Y166 W183N108-M158 WeakPolarHBondContact CA-O 3.39Å; N108-M158 WeakPolarHBondContact CB-O 3.39Å; N108-M158 PolarHBondContact ND2-O 3.2Å; N108-M158 WeakPolarHBondContact O-CG 3.2Å; N108-M158 PolarHBondContact O-N 2.95Å; L110-M158 HydrophobicContact CD1-CE 4.16Å; L110-M158 HydrophobicContact CD1-SD 3.81Å; L110-M158 HydrophobicContact CD2-CE 3.49Å; L110-M158 VanDerWaalsContact CD2-CE 3.49Å; L110-M158 HydrophobicContact CD2-SD 4.26Å; L110-M158 HydrophobicContact CG-CE 3.45Å; L110-M158 VanDerWaalsContact CG-CE 3.45Å; L110-M158 HydrophobicContact CG-CG 4.37Å; L110-M158 HydrophobicContact CG-SD 3.67Å; M158-P160 HydrophobicContact CE-CG 4.48Å; M158-P160 HydrophobicContact SD-CB 4.01Å; M158-P160 HydrophobicContact SD-CG 4.05Å; M158-Y166 HydrophobicContact CB-CE1 3.95Å; M158-Y166 HydrophobicContact SD-CE2 4.15Å; M158-W183 HydrophobicContact CE-CH2 3.88Å; M158-W183 HydrophobicContact CE-CZ2 4.45Å; M158-W183 HydrophobicContact CE-CZ3 4.09Å; M158-W183 HydrophobicContact SD-CH2 4.34Å; M158-W183 HydrophobicContact SD-CZ3 4.01Å
159S85.8Confident93.9Very high82 Ų8252.2 Ų52.257%0.57328%0.275SS*.  trans-126.583.3167.5-70.20000107.6Q161S159-Q161 PolarHBondContact O-N 3.36Å
160P82.1Confident93.9Very high63 Ų6351.7 Ų51.741%0.40927%0.271SS..  trans-66.9132.6-165.325.7-33.6000111.5M158 Y166M158-P160 HydrophobicContact CE-CG 4.48Å; M158-P160 HydrophobicContact SD-CB 4.01Å; M158-P160 HydrophobicContact SD-CG 4.05Å; P160-Y166 HydrophobicContact CB-CE2 4.45Å
161Q86.8Confident93.9Very high139 Ų13954.3 Ų54.365%0.6528%0.284SS*.  trans-107.4151.7168.5-59.7-173.415.900109.5S159 G163 D164S159-Q161 PolarHBondContact O-N 3.36Å; Q161-G163 PolarHBondContact O-N 2.91Å; Q161-G163 VanDerWaalsContact O-N 3.15Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.29Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.44Å; Q161-D164 PolarHBondContact N-OD2 3.42Å; Q161-D164 WeakPolarHBondContact O-CB 3.37Å; Q161-D164 PolarHBondContact O-N 3.27Å; Q161-D164 VanDerWaalsContact O-N 3.08Å
162R87.6Confident93.9Very high260 Ų26052.1 Ų52.198%0.98127%0.273SS*.THydrogen-bonded Turntrans-59.9122.6178-179.5-178.4-74.6-167.6-3109.3
163G90.7Very high93.9Very high67 Ų6754.6 Ų54.669%0.69129%0.291SS*.THydrogen-bonded Turntrans96.7-3.7179.400000114.5Q161Q161-G163 PolarHBondContact O-N 2.91Å; Q161-G163 VanDerWaalsContact O-N 3.15Å
164D92.9Very high93.9Very high26 Ų2652.9 Ų52.914%0.13928%0.284CS..  trans-63.4140.2166.3-75.4-37.5000110.6R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 3.49Å; R128-D164 IonicContact CZ-OD2 3.32Å; R128-D164 VanDerWaalsContact CZ-OD2 3.32Å; R128-D164 VanDerWaalsContact NE-CG 3.32Å; R128-D164 IonicContact NE-OD1 2.98Å; R128-D164 PolarHBondContact NE-OD1 3.06Å; R128-D164 IonicContact NE-OD2 3.35Å; R128-D164 PolarHBondContact NE-OD2 2.03Å; R128-D164 VanDerWaalsContact NH2-CG 3.28Å; R128-D164 IonicContact NH2-OD1 3.12Å; R128-D164 PolarHBondContact NH2-OD1 3.3Å; R128-D164 VanDerWaalsContact NH2-OD1 3.12Å; R128-D164 IonicContact NH2-OD2 2.69Å; R128-D164 PolarHBondContact NH2-OD2 3.06Å; N129-D164 PolarHBondContact ND2-OD1 3.41Å; N129-D164 WeakPolarHBondContact OD1-CA 3.43Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.29Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.44Å; Q161-D164 PolarHBondContact N-OD2 3.42Å; Q161-D164 WeakPolarHBondContact O-CB 3.37Å; Q161-D164 PolarHBondContact O-N 3.27Å; Q161-D164 VanDerWaalsContact O-N 3.08Å; D164-Y166 HydrophobicContact CB-CD2 4.22Å; D164-Y166 HydrophobicContact CB-CE2 3.53Å; D164-Y166 PolarHBondContact OD2-OH 3.23Å
165V95.6Very high93.9Very high56 Ų5653.9 Ų53.934%0.33929%0.289SS..  trans-117.8125.5168.6-179.40000108.1R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.35Å; N129-V165 PolarHBondContact N-O 2.94Å; N129-V165 PolarHBondContact OD1-N 2.9Å; V165-E182 HydrophobicContact CG1-CB 4.15Å; V165-E182 HydrophobicContact CG1-CG 4.12Å
166Y96.1Very high93.9Very high3 Ų361.4 Ų61.41%0.01232%0.323CS..EExtended strand (participates in β ladder)trans-107.3127.9177.5-66.2-93.6000110L110 F127 R128 L156 M158 P160 D164 E182 W183L110-Y166 HydrophobicContact CD1-CD1 4.05Å; L110-Y166 HydrophobicContact CD1-CD2 3.99Å; L110-Y166 HydrophobicContact CD1-CG 3.58Å; F127-Y166 CarbonylContact O-C 3.58Å; F127-Y166 WeakPolarHBondContact O-CA 3.15Å; R128-Y166 HydrophobicContact CB-CD1 4.19Å; R128-Y166 HydrophobicContact CB-CE1 4.14Å; R128-Y166 HydrophobicContact CG-CD1 4.29Å; R128-Y166 HydrophobicContact CG-CE1 3.91Å; L156-Y166 HydrophobicContact CD2-CD1 3.63Å; L156-Y166 HydrophobicContact CD2-CE1 3.96Å; M158-Y166 HydrophobicContact CB-CE1 3.95Å; M158-Y166 HydrophobicContact SD-CE2 4.15Å; P160-Y166 HydrophobicContact CB-CE2 4.45Å; D164-Y166 HydrophobicContact CB-CD2 4.22Å; D164-Y166 HydrophobicContact CB-CE2 3.53Å; D164-Y166 PolarHBondContact OD2-OH 3.23Å; Y166-E182 CarbonylContact O-C 3.56Å; Y166-E182 WeakPolarHBondContact O-CA 3.15Å; Y166-W183 AromaticContact CD2-CE3 3.8Å; Y166-W183 HydrophobicContact CD2-CE3 3.8Å; Y166-W183 AromaticContact CD2-CZ3 3.94Å; Y166-W183 HydrophobicContact CD2-CZ3 3.94Å; Y166-W183 HydrophobicContact CE2-CZ3 4.22Å; Y166-W183 HydrophobicContact CG-CE3 4.5Å; Y166-W183 PolarHBondContact N-O 2.98Å; Y166-W183 PolarHBondContact O-N 3.27Å
167T98.2Very high94.1Very high12 Ų1265.1 Ų65.17%0.07435%0.349CS..EExtended strand (participates in β ladder)trans-120125-175.9-45.10000110.6W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.57Å; W126-T167 WeakPolarHBondContact CA-O 3.29Å; F127-T167 PolarHBondContact N-O 3.49Å; F127-T167 PolarHBondContact O-N 2.92Å; T167-T180 HydrophobicContact CG2-CG2 4.15Å; T167-V181 CarbonylContact C-O 3.59Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.47Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
168C98.4Very high94.4Very high0 Ų061.9 Ų61.90%034%0.34CS..EExtended strand (participates in β ladder)trans-89.6120165.1-175.70000109.4I96 C112 W126 T180 V181I96-C168 HydrophobicContact CD1-CB 3.7Å; I96-C168 HydrophobicContact CG1-CB 3.97Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.3Å; C112-C168 WeakPolarHBondContact SG-CB 3.41Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.27Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.18Å; W126-C168 HydrophobicContact CZ3-CB 4.09Å; C168-T180 WeakPolarHBondContact O-CA 3.37Å; C168-V181 PolarHBondContact N-O 2.97Å; C168-V181 PolarHBondContact O-N 3.42Å
169H98.6Very high94.9Very high33 Ų3363.4 Ų63.415%0.15335%0.348CS..EExtended strand (participates in β ladder)trans-109.2120.7-179-174.3117.6000109.9V124 R125 F127 E171 P178 I179 T180V124-H169 WeakPolarHBondContact CA-O 3.11Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 3.48Å; R125-H169 PolarHBondContact NH2-NE2 2.92Å; R125-H169 PolarHBondContact O-N 2.84Å; F127-H169 HydrophobicContact CD2-CB 3.88Å; F127-H169 HydrophobicContact CE2-CB 3.65Å; H169-E171 IonicContact NE2-OE1 3.2Å; H169-P178 VanDerWaalsContact NE2-CB 3.28Å; H169-P178 WeakPolarHBondContact NE2-CB 3.43Å; H169-I179 WeakPolarHBondContact CA-O 3.42Å; H169-T180 HydrophobicContact CB-CG2 4.39Å
170V98.8Very high95.5Very high0 Ų063.5 Ų63.50%035%0.345CS..EExtended strand (participates in β ladder)trans-119.9118.1-175.5-178.40000110.6P92 V94 V114 I122 K123 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 4.02Å; V94-V170 HydrophobicContact CG1-CG2 4.01Å; V94-V170 HydrophobicContact CG2-CB 4.16Å; V94-V170 HydrophobicContact CG2-CG1 4.41Å; V94-V170 HydrophobicContact CG2-CG2 3.77Å; V114-V170 HydrophobicContact CG1-CG1 4.1Å; V114-V170 HydrophobicContact CG2-CG2 3.89Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.07Å; K123-V170 WeakPolarHBondContact O-CA 3.27Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.46Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å; V170-P178 VanDerWaalsContact O-CA 3.31Å; V170-P178 WeakPolarHBondContact O-CA 3.45Å; V170-P178 WeakPolarHBondContact O-CB 3.24Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 2.98Å; V170-I179 PolarHBondContact O-N 3.24Å
171E98.8Very high96.2Very high64 Ų6462.3 Ų62.330%0.29934%0.336SS..EExtended strand (participates in β ladder)trans-104.6130.6169.3-55.5170.3-130.200109.1K123 R125 H169 P178K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 WeakPolarHBondContact CD-OE1 3.46Å; K123-E171 WeakPolarHBondContact CE-OE1 3.38Å; K123-E171 PolarHBondContact N-O 2.94Å; K123-E171 IonicContact NZ-OE1 3.03Å; K123-E171 PolarHBondContact NZ-OE1 3.41Å; K123-E171 IonicContact NZ-OE2 3.97Å; K123-E171 PolarHBondContact O-N 2.61Å; R125-E171 IonicContact CZ-OE1 3.17Å; R125-E171 IonicContact NE-OE1 2.96Å; R125-E171 PolarHBondContact NE-OE1 3.16Å; R125-E171 IonicContact NH2-OE1 3.19Å; R125-E171 PolarHBondContact NH2-OE1 2.63Å; H169-E171 IonicContact NE2-OE1 3.2Å; E171-P178 HydrophobicContact CG-CB 4.2Å; E171-P178 HydrophobicContact CG-CG 4.09Å
172H98.6Very high96.7Very high13 Ų1362 Ų626%0.0634%0.335CS..  trans-149.9142.7179.6-178.8-104000110.4V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.08Å; V90-H172 VanDerWaalsContact O-CE1 3.3Å; P92-H172 HydrophobicContact CG-CB 4.34Å; F117-H172 AromaticContact CD2-CD2 3.86Å; F117-H172 AromaticContact CD2-NE2 3.64Å; Y118-H172 VanDerWaalsContact C-CE1 3.42Å; Y118-H172 PolarHBondContact O-CE1 3.38Å; P119-H172 PolarHBondContact O-NE2 2.91Å; Q121-H172 PolarHBondContact O-CD2 2.94Å; I122-H172 HydrophobicContact CD1-CB 4.45Å; I122-H172 HydrophobicContact CG1-CB 4.26Å; H172-S174 PolarHBondContact CE1-OG 3.36Å; H172-S174 VanDerWaalsContact ND1-CB 3.34Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.42Å; H172-S174 PolarHBondContact ND1-OG 2.9Å; H172-S174 PolarHBondContact O-N 3.25Å; H172-L175 HydrophobicContact CB-CD1 3.97Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.42Å; H172-L175 PolarHBondContact O-N 3.45Å
173P97.4Very high96.9Very high74 Ų7456 Ų5648%0.48131%0.312SS..THydrogen-bonded Turntrans-63.3-7.7-176.4-25.435.4000116.4Q121Q121-P173 VanDerWaalsContact O-CD 3.31Å; Q121-P173 WeakPolarHBondContact O-CD 3.45Å
174S97.5Very high97.3Very high20 Ų2055.5 Ų55.514%0.1429%0.293CS..THydrogen-bonded Turntrans-82.9-18.4171.870.10000113.1V90 E91 H172V90-S174 PolarHBondContact O-OG 3.1Å; E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.3Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; H172-S174 PolarHBondContact CE1-OG 3.36Å; H172-S174 VanDerWaalsContact ND1-CB 3.34Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.42Å; H172-S174 PolarHBondContact ND1-OG 2.9Å; H172-S174 PolarHBondContact O-N 3.25Å
175L98Very high97.5Very high28 Ų2857.1 Ų57.115%0.14730%0.302CS..  trans-94.4139.9-171.2-61.9171.2000110.7E91 P92 H172 S177 I179E91-L175 HydrophobicContact CB-CD2 3.99Å; E91-L175 HydrophobicContact CG-CD2 3.72Å; P92-L175 HydrophobicContact CG-CD1 4.19Å; H172-L175 HydrophobicContact CB-CD1 3.97Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.42Å; H172-L175 PolarHBondContact O-N 3.45Å; L175-S177 WeakPolarHBondContact CB-O 3.38Å; L175-I179 HydrophobicContact CD1-CD1 3.92Å; L175-I179 HydrophobicContact CD1-CG1 3.85Å; L175-I179 HydrophobicContact CD2-CD1 3.78Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å
176Q97.2Very high97.6Very high206 Ų20657.1 Ų57.196%0.96330%0.299SS*.SBendtrans-76.9-31.6170.9-63.7-177.515.100112
177S97.8Very high97.7Very high81 Ų8160.3 Ų60.357%0.56632%0.316SS*.SBendtrans-138.4150175.457.40000109.7L175L175-S177 WeakPolarHBondContact CB-O 3.38Å
178P98Very high97.6Very high62 Ų6263.3 Ų63.340%0.40333%0.332SS..  trans-58.7147.3178.5-21.633.1000112.5H169 V170 E171H169-P178 VanDerWaalsContact NE2-CB 3.28Å; H169-P178 WeakPolarHBondContact NE2-CB 3.43Å; V170-P178 VanDerWaalsContact O-CA 3.31Å; V170-P178 WeakPolarHBondContact O-CA 3.45Å; V170-P178 WeakPolarHBondContact O-CB 3.24Å; E171-P178 HydrophobicContact CG-CB 4.2Å; E171-P178 HydrophobicContact CG-CG 4.09Å
179I98.3Very high97.6Very high43 Ų4367.5 Ų67.522%0.22135%0.354CS..EExtended strand (participates in β ladder)trans-83.9134.9169-68.3170.8000108.2P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.18Å; V94-I179 HydrophobicContact CB-CG2 4Å; V94-I179 HydrophobicContact CG2-CB 4.29Å; V94-I179 HydrophobicContact CG2-CD1 4.15Å; V94-I179 HydrophobicContact CG2-CG2 3.79Å; H169-I179 WeakPolarHBondContact CA-O 3.42Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 2.98Å; V170-I179 PolarHBondContact O-N 3.24Å; L175-I179 HydrophobicContact CD1-CD1 3.92Å; L175-I179 HydrophobicContact CD1-CG1 3.85Å; L175-I179 HydrophobicContact CD2-CD1 3.78Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; I179-V181 HydrophobicContact CG2-CG2 3.94Å
180T97.9Very high97.5Very high83 Ų8370 Ų7051%0.50937%0.368SS..EExtended strand (participates in β ladder)trans-123.6128.9170.347.80000108.7T167 C168 H169T167-T180 HydrophobicContact CG2-CG2 4.15Å; C168-T180 WeakPolarHBondContact O-CA 3.37Å; H169-T180 HydrophobicContact CB-CG2 4.39Å
181V98Very high97.4Very high38 Ų3875.4 Ų75.423%0.2340%0.396CS..EExtended strand (participates in β ladder)trans-124.5132.1174.9-1780000107.1V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.87Å; V94-V181 HydrophobicContact CG1-CB 4.26Å; V94-V181 HydrophobicContact CG1-CG2 3.65Å; I96-V181 HydrophobicContact CD1-CB 4.06Å; I96-V181 HydrophobicContact CD1-CG1 3.96Å; I96-V181 WeakPolarHBondContact CD1-O 2.82Å; I96-V181 HydrophobicContact CG1-CB 4.29Å; I96-V181 HydrophobicContact CG1-CG1 3.98Å; T167-V181 CarbonylContact C-O 3.59Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.47Å; C168-V181 PolarHBondContact N-O 2.97Å; C168-V181 PolarHBondContact O-N 3.42Å; I179-V181 HydrophobicContact CG2-CG2 3.94Å
182E96.8Very high97.3Very high134 Ų13476.3 Ų76.363%0.62640%0.404SS*.EExtended strand (participates in β ladder)trans-105.5151-179-64.5179.7173.600110.9V165 Y166 T167V165-E182 HydrophobicContact CG1-CB 4.15Å; V165-E182 HydrophobicContact CG1-CG 4.12Å; Y166-E182 CarbonylContact O-C 3.56Å; Y166-E182 WeakPolarHBondContact O-CA 3.15Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
183W92.5Very high97.2Very high134 Ų13482.1 Ų82.151%0.50844%0.436SS..  trans-132.30170.5178.991.4000110.2I96 L110 M158 Y166I96-W183 HydrophobicContact CB-CB 4.26Å; I96-W183 HydrophobicContact CD1-CB 4.26Å; I96-W183 HydrophobicContact CG2-CB 3.65Å; I96-W183 HydrophobicContact CG2-CG 3.99Å; L110-W183 HydrophobicContact CD1-CD2 4.05Å; L110-W183 HydrophobicContact CD1-CE3 3.66Å; L110-W183 HydrophobicContact CD1-CG 4.42Å; L110-W183 HydrophobicContact CD1-CZ3 4.21Å; L110-W183 HydrophobicContact CD2-CD2 3.6Å; L110-W183 HydrophobicContact CD2-CE3 3.89Å; L110-W183 HydrophobicContact CD2-CG 3.97Å; L110-W183 HydrophobicContact CD2-CH2 4.4Å; L110-W183 HydrophobicContact CD2-CZ2 4.16Å; L110-W183 HydrophobicContact CD2-CZ3 4.27Å; L110-W183 HydrophobicContact CG-CD2 4.48Å; L110-W183 HydrophobicContact CG-CE3 4.37Å; M158-W183 HydrophobicContact CE-CH2 3.88Å; M158-W183 HydrophobicContact CE-CZ2 4.45Å; M158-W183 HydrophobicContact CE-CZ3 4.09Å; M158-W183 HydrophobicContact SD-CH2 4.34Å; M158-W183 HydrophobicContact SD-CZ3 4.01Å; Y166-W183 AromaticContact CD2-CE3 3.8Å; Y166-W183 HydrophobicContact CD2-CE3 3.8Å; Y166-W183 AromaticContact CD2-CZ3 3.94Å; Y166-W183 HydrophobicContact CD2-CZ3 3.94Å; Y166-W183 HydrophobicContact CE2-CZ3 4.22Å; Y166-W183 HydrophobicContact CG-CE3 4.5Å; Y166-W183 PolarHBondContact N-O 2.98Å; Y166-W183 PolarHBondContact O-N 3.27Å

Retrieved 183 of 183 residues in 868.3 ms (Link to these results)

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