A0A059XNA8_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A059XNA8, 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
1D83.8Confident96.1Very high214 Ų21498.8 Ų98.8100%1.14449%0.486SS*.  0143.80-55.5-20.6000110.9
2F93.7Very high96.1Very high151 Ų15196.6 Ų96.666%0.66247%0.472SS*.  trans-129151.6174.564.1-90.8000109.7Y27 N28F2-Y27 HydrophobicContact CB-CE2 4.06Å; F2-Y27 VanDerWaalsContact CB-OH 3.31Å; F2-Y27 WeakPolarHBondContact CB-OH 3.18Å; F2-Y27 HydrophobicContact CD2-CE2 4.09Å; F2-Y27 HydrophobicContact CG-CE2 4.38Å; F2-N28 WeakPolarHBondContact CA-OD1 3.28Å
3V97.8Very high96Very high79 Ų7996.1 Ų96.148%0.47948%0.478SS..  trans-127.2135.3178.9179.30000109.2Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.93Å; V3-N28 PolarHBondContact N-OD1 2.94Å; V3-N28 WeakPolarHBondContact O-CA 3.37Å; V3-N28 PolarHBondContact O-N 2.94Å
4Y97.1Very high95.8Very high113 Ų11398.2 Ų98.244%0.44349%0.492SS..EExtended strand (participates in β ladder)trans-115.1134.5169.3-170.4-86.7000109.3H25 Y27 Y32Y4-H25 PolarHBondContact OH-ND1 2.84Å; Y4-Y27 HydrophobicContact CD2-CD2 4.34Å; Y4-Y32 AromaticContact CE2-CE1 3.57Å; Y4-Y32 HydrophobicContact CE2-CE1 3.57Å; Y4-Y32 AromaticContact CE2-CZ 3.91Å; Y4-Y32 WeakPolarHBondContact CE2-OH 3.37Å; Y4-Y32 PolarHBondContact OH-OH 2.86Å
5Q98.3Very high95.5Very high68 Ų6893.5 Ų93.532%0.31848%0.478SS..EExtended strand (participates in β ladder)trans-130.2138.3178-54.4169.867.600110V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.93Å; Q5-I26 HydrophobicContact CB-CB 4.17Å; Q5-I26 PolarHBondContact N-O 3.14Å; Q5-I26 PolarHBondContact O-N 2.95Å; Q5-N28 PolarHBondContact NE2-O 2.84Å
6F97.8Very high95.4Very high110 Ų11090.8 Ų90.848%0.48247%0.467SS..EExtended strand (participates in β ladder)trans-115.7134.6167.5175-104.2000108.8A8 T23 R24 H25F6-A8 HydrophobicContact CE1-CB 3.94Å; F6-A8 HydrophobicContact CZ-CB 4.21Å; F6-T23 HydrophobicContact CE2-CG2 4.45Å; F6-T23 HydrophobicContact CZ-CG2 4.15Å; F6-R24 WeakPolarHBondContact CA-O 3.38Å; F6-H25 AromaticContact CD2-CE1 3.47Å; F6-H25 VanDerWaalsContact CD2-CE1 3.47Å; F6-H25 WeakPolarHBondContact CD2-CE1 3.49Å; F6-H25 AromaticContact CD2-ND1 3.74Å; F6-H25 AromaticContact CD2-NE2 3.85Å; F6-H25 AromaticContact CE2-CE1 3.6Å; F6-H25 AromaticContact CE2-NE2 3.64Å
7K98.2Very high95.3Very high85 Ų8594.1 Ų94.137%0.3748%0.48SS..EExtended strand (participates in β ladder)trans-129.4118.8175.6-60.1-170.3177.4-170.10110M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.24Å; K7-M9 HydrophobicContact CB-SD 4.15Å; K7-T23 CarbonylContact O-C 3.55Å; K7-T23 VanDerWaalsContact O-CA 3.26Å; K7-T23 WeakPolarHBondContact O-CA 3.35Å; K7-R24 HydrophobicContact CB-CB 4.36Å; K7-R24 PolarHBondContact N-O 3.43Å; K7-R24 PolarHBondContact O-N 3.2Å; K7-I26 HydrophobicContact CD-CD1 4.15Å; K7-I26 HydrophobicContact CG-CD1 4.36Å
8A97Very high95.4Very high51 Ų5197.4 Ų97.442%0.42149%0.486SS..EExtended strand (participates in β ladder)trans-98.1102.1168.200000108.9F6F6-A8 HydrophobicContact CE1-CB 3.94Å; F6-A8 HydrophobicContact CZ-CB 4.21Å
9M98.1Very high95.5Very high70 Ų7092.8 Ų92.835%0.34546%0.463SS..EExtended strand (participates in β ladder)trans-101.9128.4-175-55.9-64.9-62.300110K7 Y11 L21 V22K7-M9 HydrophobicContact CB-CG 4.24Å; K7-M9 HydrophobicContact CB-SD 4.15Å; M9-Y11 HydrophobicContact CB-CD2 4.43Å; M9-Y11 HydrophobicContact CB-CE2 3.63Å; M9-L21 CarbonylContact O-C 3.58Å; M9-L21 WeakPolarHBondContact O-CA 3.5Å; M9-V22 HydrophobicContact CB-CB 4.45Å; M9-V22 WeakPolarHBondContact CB-O 3.33Å; M9-V22 PolarHBondContact N-O 3.05Å; M9-V22 PolarHBondContact O-N 3.08Å
10C97.9Very high95.7Very high38 Ų3892.7 Ų92.726%0.25746%0.457SS..EExtended strand (participates in β ladder)trans-112.6120.9173.1-58.80000109.4F12 C74C10-F12 HydrophobicContact CB-CD2 4.42Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.46Å; C10-F12 VanDerWaalsContact CB-CZ 3.46Å; C10-F12 WeakPolarHBondContact O-CE2 3.17Å; C10-C74 HydrophobicContact CB-CB 3.58Å; C10-C74 WeakPolarHBondContact CB-SG 3.38Å; C10-C74 WeakPolarHBondContact SG-CA 3.42Å; C10-C74 WeakPolarHBondContact SG-CB 3.39Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.64Å
11Y97.4Very high95.8Very high108 Ų10888.3 Ų88.342%0.42444%0.436SS..EExtended strand (participates in β ladder)trans-105.5126.6177.3-59.7-88.2000109.4M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.43Å; M9-Y11 HydrophobicContact CB-CE2 3.63Å; Y11-V19 WeakPolarHBondContact O-CA 3.49Å; Y11-R20 PolarHBondContact N-O 2.98Å; Y11-R20 PolarHBondContact O-N 2.74Å; Y11-V22 HydrophobicContact CD2-CG2 4.17Å; Y11-V22 HydrophobicContact CE2-CB 4.14Å; Y11-V22 HydrophobicContact CE2-CG2 3.85Å
12F95.9Very high96.5Very high72 Ų7278.5 Ų78.532%0.31638%0.384SS..EExtended strand (participates in β ladder)trans-115.3132.1-175-59.1-83000109.5C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.42Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.46Å; C10-F12 VanDerWaalsContact CB-CZ 3.46Å; C10-F12 WeakPolarHBondContact O-CE2 3.17Å; F12-G15 WeakPolarHBondContact CB-O 3.46Å; F12-V19 HydrophobicContact CD1-CG1 4.01Å; F12-V19 HydrophobicContact CD1-CG2 3.92Å; F12-V19 HydrophobicContact CE1-CG1 3.74Å; F12-V19 HydrophobicContact CE1-CG2 4.16Å; F12-V19 HydrophobicContact CZ-CG1 4.5Å; F12-C74 HydrophobicContact CE1-CB 4.26Å; F12-C74 HydrophobicContact CZ-CB 4.07Å; F12-C74 WeakPolarHBondContact CZ-O 3.31Å; F12-Y78 HydrophobicContact CB-CD2 4.23Å; F12-Y78 HydrophobicContact CB-CE2 4.05Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.94Å; F12-Y78 HydrophobicContact CD1-CE2 3.94Å; F12-Y78 AromaticContact CD1-CG 3.99Å; F12-Y78 HydrophobicContact CD1-CG 3.99Å; F12-Y78 AromaticContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CE2 4.39Å; F12-Y78 AromaticContact CE1-CD2 3.52Å; F12-Y78 HydrophobicContact CE1-CD2 3.52Å; F12-Y78 AromaticContact CE1-CG 3.84Å; F12-Y78 HydrophobicContact CE1-CG 3.84Å; F12-Y78 HydrophobicContact CE2-CD2 4.03Å; F12-Y78 AromaticContact CG-CD2 3.53Å; F12-Y78 HydrophobicContact CG-CD2 3.53Å; F12-Y78 AromaticContact CG-CE2 3.86Å; F12-Y78 HydrophobicContact CG-CE2 3.86Å; F12-Y78 AromaticContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CG 4.28Å
13T95.4Very high96.7Very high90 Ų9071.3 Ų71.355%0.55235%0.352SS*.EExtended strand (participates in β ladder)trans-132.4131.4174.6-56.40000108.9R18T13-R18 PolarHBondContact N-O 3.42Å; T13-R18 PolarHBondContact O-N 3.19Å
14N92.9Very high96.8Very high126 Ų12671.1 Ų71.167%0.67434%0.343SS*.THydrogen-bonded Turntrans50.157.5-171.9-158.325.4000112.4T16 E17N14-T16 PolarHBondContact O-N 3.06Å; N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 PolarHBondContact ND2-OE2 2.82Å; N14-E17 WeakPolarHBondContact O-CB 3.47Å; N14-E17 PolarHBondContact O-N 3.04Å
15G90.9Very high96.8Very high28 Ų2866.6 Ų66.629%0.28933%0.326SS..THydrogen-bonded Turntrans67.8-123.8-172.900000111.7F12 Y78F12-G15 WeakPolarHBondContact CB-O 3.46Å; G15-Y78 WeakPolarHBondContact CA-OH 3.27Å
16T94.4Very high96.8Very high49 Ų4964 Ų6430%0.30131%0.314SS..THydrogen-bonded Turntrans-99.58.6177.156.40000112.9N14 R18 R75 Y78N14-T16 PolarHBondContact O-N 3.06Å; T16-R18 PolarHBondContact O-N 3.45Å; T16-R75 PolarHBondContact O-NH1 3.3Å; T16-Y78 HydrophobicContact CG2-CD1 3.32Å; T16-Y78 HydrophobicContact CG2-CD2 4.39Å; T16-Y78 HydrophobicContact CG2-CE1 3.71Å; T16-Y78 HydrophobicContact CG2-CG 3.73Å
17E93.9Very high96.8Very high147 Ų14762.6 Ų62.669%0.68731%0.306SS*.THydrogen-bonded Turntrans-59-50.7179.4-173.4-177.1167.500111.2N14N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 PolarHBondContact ND2-OE2 2.82Å; N14-E17 WeakPolarHBondContact O-CB 3.47Å; N14-E17 PolarHBondContact O-N 3.04Å
18R96.5Very high96.7Very high154 Ų15461.6 Ų61.658%0.58130%0.304SS*.EExtended strand (participates in β ladder)trans-117.6118.7172.2-174.6176.4-178.8175.10.5110.1T13 T16 D38T13-R18 PolarHBondContact N-O 3.42Å; T13-R18 PolarHBondContact O-N 3.19Å; T16-R18 PolarHBondContact O-N 3.45Å; R18-D38 IonicContact NH2-OD2 3.95Å
19V97.9Very high96.7Very high10 Ų1070.6 Ų70.66%0.06133%0.328CS..EExtended strand (participates in β ladder)trans-121.2134.2176.3-171.10000108.3Y11 F12 L70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.49Å; F12-V19 HydrophobicContact CD1-CG1 4.01Å; F12-V19 HydrophobicContact CD1-CG2 3.92Å; F12-V19 HydrophobicContact CE1-CG1 3.74Å; F12-V19 HydrophobicContact CE1-CG2 4.16Å; F12-V19 HydrophobicContact CZ-CG1 4.5Å; V19-L70 HydrophobicContact CB-CD1 4.04Å; V19-L70 HydrophobicContact CG1-CD1 3.72Å; V19-C74 HydrophobicContact CG1-CB 3.67Å; V19-R75 HydrophobicContact CG2-CG 4.15Å
20R98.3Very high96.7Very high90 Ų9072.1 Ų72.134%0.3433%0.334SS..EExtended strand (participates in β ladder)trans-126.3124173.3-180-178.2173.3-165.12.4109.8Y11 V22 D36 S37 D38Y11-R20 PolarHBondContact N-O 2.98Å; Y11-R20 PolarHBondContact O-N 2.74Å; R20-V22 HydrophobicContact CG-CG2 4.11Å; R20-D36 IonicContact CZ-OD1 3.24Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 3.59Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 2.72Å; R20-D36 PolarHBondContact NE-OD2 3.06Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 2.86Å; R20-S37 WeakPolarHBondContact CA-OG 3.31Å; R20-D38 WeakPolarHBondContact CD-OD2 3.11Å; R20-D38 IonicContact NE-OD2 3.85Å
21L98.5Very high96.7Very high1 Ų171.2 Ų71.21%0.00533%0.326CS..EExtended strand (participates in β ladder)trans-95130.6172.9170.866.4000109.1M9 T23 F35 S37 T66 E69 L70M9-L21 CarbonylContact O-C 3.58Å; M9-L21 WeakPolarHBondContact O-CA 3.5Å; L21-T23 HydrophobicContact CD1-CG2 4.12Å; L21-T23 HydrophobicContact CG-CG2 4.31Å; L21-F35 HydrophobicContact CD2-CE1 4.45Å; L21-S37 PolarHBondContact N-OG 2.96Å; L21-S37 PolarHBondContact O-N 2.84Å; L21-S37 PolarHBondContact O-OG 3.35Å; L21-T66 WeakPolarHBondContact CD2-O 3.48Å; L21-E69 HydrophobicContact CD2-CB 3.51Å; L21-L70 HydrophobicContact CB-CD1 3.8Å
22V98.6Very high96.8Very high8 Ų866.8 Ų66.85%0.04831%0.309CS..EExtended strand (participates in β ladder)trans-130.8112.8171.1-174.40000109M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.45Å; M9-V22 WeakPolarHBondContact CB-O 3.33Å; M9-V22 PolarHBondContact N-O 3.05Å; M9-V22 PolarHBondContact O-N 3.08Å; Y11-V22 HydrophobicContact CD2-CG2 4.17Å; Y11-V22 HydrophobicContact CE2-CB 4.14Å; Y11-V22 HydrophobicContact CE2-CG2 3.85Å; R20-V22 HydrophobicContact CG-CG2 4.11Å; V22-R24 HydrophobicContact CG1-CG 3.91Å; V22-F35 CarbonylContact C-O 3.58Å; V22-F35 VanDerWaalsContact CA-O 3.28Å; V22-F35 WeakPolarHBondContact CA-O 3.04Å
23T98.2Very high96.9Very high1 Ų163.4 Ų63.41%0.00629%0.294CS..EExtended strand (participates in β ladder)trans-95134.8170.274.80000109.3F6 K7 L21 R34 F35 T66F6-T23 HydrophobicContact CE2-CG2 4.45Å; F6-T23 HydrophobicContact CZ-CG2 4.15Å; K7-T23 CarbonylContact O-C 3.55Å; K7-T23 VanDerWaalsContact O-CA 3.26Å; K7-T23 WeakPolarHBondContact O-CA 3.35Å; L21-T23 HydrophobicContact CD1-CG2 4.12Å; L21-T23 HydrophobicContact CG-CG2 4.31Å; T23-R34 CarbonylContact O-C 3.6Å; T23-R34 WeakPolarHBondContact O-CA 3.12Å; T23-R34 WeakPolarHBondContact O-CB 3.49Å; T23-F35 PolarHBondContact N-O 2.84Å; T23-F35 PolarHBondContact O-N 2.96Å; T23-F35 VanDerWaalsContact OG1-CB 3.29Å; T23-F35 WeakPolarHBondContact OG1-CB 3.01Å; T23-F35 PolarHBondContact OG1-N 2.87Å; T23-T66 HydrophobicContact CG2-CG2 4.29Å
24R98.5Very high97Very high74 Ų7462.8 Ų62.828%0.27928%0.281SS..EExtended strand (participates in β ladder)trans-126.8128-175.5-54.9176.668.6-169.1-2.3109.7F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.38Å; K7-R24 HydrophobicContact CB-CB 4.36Å; K7-R24 PolarHBondContact N-O 3.43Å; K7-R24 PolarHBondContact O-N 3.2Å; V22-R24 HydrophobicContact CG1-CG 3.91Å; R24-I26 HydrophobicContact CB-CD1 4.34Å; R24-I26 HydrophobicContact CB-CG1 4.43Å; R24-E31 HydrophobicContact CB-CG 4.36Å; R24-E31 WeakPolarHBondContact CG-OE1 3.23Å; R24-E31 IonicContact CZ-OE2 3.44Å; R24-E31 IonicContact NE-OE1 2.88Å; R24-E31 PolarHBondContact NE-OE1 3.18Å; R24-E31 VanDerWaalsContact NE-OE1 3.14Å; R24-E31 IonicContact NE-OE2 3.65Å; R24-E31 PolarHBondContact NE-OE2 3.3Å; R24-E31 IonicContact NH2-OE2 3.69Å; R24-E31 PolarHBondContact NH2-OE2 2.85Å
25H98.3Very high97.3Very high19 Ų1956.8 Ų56.89%0.08825%0.249CC..EExtended strand (participates in β ladder)trans-106.6120.9173.9-63-94.8000109.1Y4 F6 E31 Y32 A33 Y42 W56Y4-H25 PolarHBondContact OH-ND1 2.84Å; F6-H25 AromaticContact CD2-CE1 3.47Å; F6-H25 VanDerWaalsContact CD2-CE1 3.47Å; F6-H25 WeakPolarHBondContact CD2-CE1 3.49Å; F6-H25 AromaticContact CD2-ND1 3.74Å; F6-H25 AromaticContact CD2-NE2 3.85Å; F6-H25 AromaticContact CE2-CE1 3.6Å; F6-H25 AromaticContact CE2-NE2 3.64Å; H25-E31 WeakPolarHBondContact O-CA 3.39Å; H25-Y32 HydrophobicContact CB-CD1 4.26Å; H25-Y32 HydrophobicContact CB-CE1 3.57Å; H25-Y32 HydrophobicContact CB-CE2 4.05Å; H25-Y32 VanDerWaalsContact O-CD1 3.3Å; H25-Y32 WeakPolarHBondContact O-CD1 3.33Å; H25-Y32 PolarHBondContact O-N 2.98Å; H25-A33 PolarHBondContact N-O 2.96Å; H25-Y42 AromaticContact NE2-CE1 3.96Å; H25-W56 HydrophobicContact CB-CH2 4.44Å; H25-W56 AromaticContact CD2-CH2 3.79Å; H25-W56 AromaticContact CD2-CZ3 3.76Å; H25-W56 AromaticContact CE1-CH2 3.77Å; H25-W56 AromaticContact CG-CH2 3.76Å; H25-W56 AromaticContact ND1-CH2 3.76Å; H25-W56 AromaticContact NE2-CH2 3.82Å; H25-W56 AromaticContact NE2-CZ3 3.9Å
26I98.6Very high97.7Very high12 Ų1256.2 Ų56.26%0.06224%0.239CC..EExtended strand (participates in β ladder)trans-128.9124.6-168.6-57.8160.1000109.1Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.17Å; Q5-I26 PolarHBondContact N-O 3.14Å; Q5-I26 PolarHBondContact O-N 2.95Å; K7-I26 HydrophobicContact CD-CD1 4.15Å; K7-I26 HydrophobicContact CG-CD1 4.36Å; R24-I26 HydrophobicContact CB-CD1 4.34Å; R24-I26 HydrophobicContact CB-CG1 4.43Å; I26-E30 WeakPolarHBondContact CA-O 3.42Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.17Å
27Y97.7Very high97.9Very high82 Ų8255.2 Ų55.232%0.32223%0.234SC..EExtended strand (participates in β ladder)trans-105.2123.4170.3-173.5-103.9000109F2 Y4 R29 E30F2-Y27 HydrophobicContact CB-CE2 4.06Å; F2-Y27 VanDerWaalsContact CB-OH 3.31Å; F2-Y27 WeakPolarHBondContact CB-OH 3.18Å; F2-Y27 HydrophobicContact CD2-CE2 4.09Å; F2-Y27 HydrophobicContact CG-CE2 4.38Å; Y4-Y27 HydrophobicContact CD2-CD2 4.34Å; Y27-R29 PolarHBondContact O-N 3.42Å; Y27-E30 PolarHBondContact N-O 2.84Å; Y27-E30 PolarHBondContact O-N 2.82Å
28N96.4Very high98Very high63 Ų6352.5 Ų52.534%0.33722%0.224SC..THydrogen-bonded Turntrans52.5-97.7-165.5-61-40.7000111.5F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.28Å; V3-N28 PolarHBondContact N-OD1 2.94Å; V3-N28 WeakPolarHBondContact O-CA 3.37Å; V3-N28 PolarHBondContact O-N 2.94Å; Q5-N28 PolarHBondContact NE2-O 2.84Å
29R96.3Very high98.1Very high241 Ų24147.8 Ų47.891%0.90921%0.213SC*.THydrogen-bonded Turntrans-124.54.8176.8-61.3-177.768.3-179.51.4112.6Y27Y27-R29 PolarHBondContact O-N 3.42Å
30E97.9Very high98.1Very high102 Ų10248 Ų4848%0.47722%0.217SC..EExtended strand (participates in β ladder)trans-101113.4-179.4-172.9173.2-179.100109.2I26 Y27 Y32 T46I26-E30 WeakPolarHBondContact CA-O 3.42Å; Y27-E30 PolarHBondContact N-O 2.84Å; Y27-E30 PolarHBondContact O-N 2.82Å; E30-Y32 PolarHBondContact O-N 3.14Å; E30-T46 HydrophobicContact CG-CG2 3.9Å; E30-T46 VanDerWaalsContact OE1-CG2 3.23Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.39Å
31E98.5Very high98.1Very high18 Ų1845.8 Ų45.88%0.08421%0.213CC..EExtended strand (participates in β ladder)trans-73117.1169.8-177.5-176-177.100108.8R24 H25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.36Å; R24-E31 WeakPolarHBondContact CG-OE1 3.23Å; R24-E31 IonicContact CZ-OE2 3.44Å; R24-E31 IonicContact NE-OE1 2.88Å; R24-E31 PolarHBondContact NE-OE1 3.18Å; R24-E31 VanDerWaalsContact NE-OE1 3.14Å; R24-E31 IonicContact NE-OE2 3.65Å; R24-E31 PolarHBondContact NE-OE2 3.3Å; R24-E31 IonicContact NH2-OE2 3.69Å; R24-E31 PolarHBondContact NH2-OE2 2.85Å; H25-E31 WeakPolarHBondContact O-CA 3.39Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.17Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 IonicContact OE1-CZ 2.95Å; E31-R34 IonicContact OE1-NE 3.68Å; E31-R34 PolarHBondContact OE1-NE 3.27Å; E31-R34 IonicContact OE1-NH2 3.74Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 IonicContact OE2-CZ 3.39Å; E31-R34 IonicContact OE2-NE 2.91Å; E31-R34 IonicContact OE2-NH2 3.35Å; E31-R34 PolarHBondContact OE2-NH2 2.77Å; E31-V45 HydrophobicContact CG-CB 4.47Å; E31-V45 HydrophobicContact CG-CG2 4.07Å; E31-V45 WeakPolarHBondContact O-CB 3.48Å; E31-V45 WeakPolarHBondContact O-CG1 3.26Å; E31-T46 WeakPolarHBondContact O-CG2 3.43Å
32Y98.5Very high98.1Very high16 Ų1646.7 Ų46.76%0.06322%0.217CC..EExtended strand (participates in β ladder)trans-101.4-29.3-173.970.2-95.8000112.5Y4 H25 E30 V45 T46 G49 D52 W56Y4-Y32 AromaticContact CE2-CE1 3.57Å; Y4-Y32 HydrophobicContact CE2-CE1 3.57Å; Y4-Y32 AromaticContact CE2-CZ 3.91Å; Y4-Y32 WeakPolarHBondContact CE2-OH 3.37Å; Y4-Y32 PolarHBondContact OH-OH 2.86Å; H25-Y32 HydrophobicContact CB-CD1 4.26Å; H25-Y32 HydrophobicContact CB-CE1 3.57Å; H25-Y32 HydrophobicContact CB-CE2 4.05Å; H25-Y32 VanDerWaalsContact O-CD1 3.3Å; H25-Y32 WeakPolarHBondContact O-CD1 3.33Å; H25-Y32 PolarHBondContact O-N 2.98Å; E30-Y32 PolarHBondContact O-N 3.14Å; Y32-V45 PolarHBondContact O-N 2.94Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.5Å; Y32-T46 PolarHBondContact O-N 3Å; Y32-G49 WeakPolarHBondContact O-CA 3.25Å; Y32-D52 HydrophobicContact CE2-CB 4.2Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.47Å; Y32-W56 HydrophobicContact CE2-CH2 4.27Å
33A98.6Very high98.1Very high0 Ų053.5 Ų53.50%024%0.242CC..EExtended strand (participates in β ladder)trans-147.6153177.400000111.6H25 R43 W56H25-A33 PolarHBondContact N-O 2.96Å; A33-R43 WeakPolarHBondContact CA-O 3.46Å; A33-W56 HydrophobicContact CB-CH2 4.48Å; A33-W56 HydrophobicContact CB-CZ3 3.79Å
34R98.6Very high98.1Very high77 Ų7755.2 Ų55.229%0.29126%0.256SS..EExtended strand (participates in β ladder)trans-147.2153.9176.665.9171.661167.65.3112.9T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.6Å; T23-R34 WeakPolarHBondContact O-CA 3.12Å; T23-R34 WeakPolarHBondContact O-CB 3.49Å; E31-R34 WeakPolarHBondContact OE1-CB 3.34Å; E31-R34 IonicContact OE1-CZ 2.95Å; E31-R34 IonicContact OE1-NE 3.68Å; E31-R34 PolarHBondContact OE1-NE 3.27Å; E31-R34 IonicContact OE1-NH2 3.74Å; E31-R34 PolarHBondContact OE1-NH2 2.84Å; E31-R34 IonicContact OE2-CZ 3.39Å; E31-R34 IonicContact OE2-NE 2.91Å; E31-R34 IonicContact OE2-NH2 3.35Å; E31-R34 PolarHBondContact OE2-NH2 2.77Å; R34-Y42 CarbonylContact O-C 3.55Å; R34-Y42 VanDerWaalsContact O-CA 3.29Å; R34-Y42 WeakPolarHBondContact O-CA 3.44Å; R34-R43 PolarHBondContact N-O 3.18Å; R34-R43 PolarHBondContact O-N 3.02Å; R34-V45 HydrophobicContact CB-CG2 4.25Å; R34-V45 HydrophobicContact CG-CG2 3.74Å
35F98.7Very high98.1Very high1 Ų154.9 Ų54.90%0.00426%0.262CS..EExtended strand (participates in β ladder)trans-104.8142.6157.4177.6-87.5000109L21 V22 T23 Y42 L63 T66 R67L21-F35 HydrophobicContact CD2-CE1 4.45Å; V22-F35 CarbonylContact C-O 3.58Å; V22-F35 VanDerWaalsContact CA-O 3.28Å; V22-F35 WeakPolarHBondContact CA-O 3.04Å; T23-F35 PolarHBondContact N-O 2.84Å; T23-F35 PolarHBondContact O-N 2.96Å; T23-F35 VanDerWaalsContact OG1-CB 3.29Å; T23-F35 WeakPolarHBondContact OG1-CB 3.01Å; T23-F35 PolarHBondContact OG1-N 2.87Å; F35-Y42 HydrophobicContact CB-CD1 3.8Å; F35-Y42 HydrophobicContact CB-CE1 3.74Å; F35-Y42 HydrophobicContact CB-CE2 4.45Å; F35-Y42 HydrophobicContact CB-CG 4.23Å; F35-Y42 HydrophobicContact CD2-CD2 4.13Å; F35-Y42 HydrophobicContact CD2-CE2 4.17Å; F35-Y42 HydrophobicContact CD2-CG 4.47Å; F35-L63 HydrophobicContact CD2-CD1 4.26Å; F35-L63 HydrophobicContact CE2-CD1 3.86Å; F35-T66 HydrophobicContact CB-CG2 4Å; F35-T66 HydrophobicContact CD1-CG2 3.57Å; F35-T66 HydrophobicContact CD2-CG2 3.88Å; F35-T66 HydrophobicContact CE1-CG2 3.92Å; F35-T66 HydrophobicContact CE2-CG2 4.2Å; F35-T66 HydrophobicContact CG-CG2 3.55Å; F35-T66 HydrophobicContact CZ-CG2 4.22Å; F35-R67 HydrophobicContact CE2-CG 4.06Å; F35-R67 HydrophobicContact CZ-CB 4.49Å; F35-R67 HydrophobicContact CZ-CG 3.69Å
36D98.6Very high98.1Very high15 Ų1555 Ų558%0.0826%0.264CS..EExtended strand (participates in β ladder)trans-133.3123175.6-167.9-31.2000108.2R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.24Å; R20-D36 IonicContact CZ-OD2 2.72Å; R20-D36 IonicContact NE-OD1 3.59Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 2.72Å; R20-D36 PolarHBondContact NE-OD2 3.06Å; R20-D36 IonicContact NH2-OD1 2.67Å; R20-D36 IonicContact NH2-OD2 3.7Å; R20-D36 PolarHBondContact NH2-OD2 2.86Å; D36-D38 PolarHBondContact O-N 3.14Å; D36-D38 PolarHBondContact OD1-N 2.89Å; D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 4.04Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 WeakPolarHBondContact O-CB 3.38Å; D36-V39 PolarHBondContact O-N 2.84Å; D36-G40 PolarHBondContact O-N 2.85Å
37S98.3Very high98.1Very high28 Ų2859.1 Ų59.120%0.19629%0.291CS..THydrogen-bonded Turntrans-61.8-28.8-176.160.50000113R20 L21 V39R20-S37 WeakPolarHBondContact CA-OG 3.31Å; L21-S37 PolarHBondContact N-OG 2.96Å; L21-S37 PolarHBondContact O-N 2.84Å; L21-S37 PolarHBondContact O-OG 3.35Å; S37-V39 PolarHBondContact O-N 2.96Å
38D97.9Very high98Very high90 Ų9060.6 Ų60.648%0.48130%0.301SS..THydrogen-bonded Turntrans-69.4-19.4176.3-711.1000111.6R18 R20 D36R18-D38 IonicContact NH2-OD2 3.95Å; R20-D38 WeakPolarHBondContact CD-OD2 3.11Å; R20-D38 IonicContact NE-OD2 3.85Å; D36-D38 PolarHBondContact O-N 3.14Å; D36-D38 PolarHBondContact OD1-N 2.89Å
39V98.1Very high98.1Very high56 Ų5657.6 Ų57.634%0.33929%0.285SS..THydrogen-bonded Turntrans-101.4-35.4177.2179.20000111.5D36 S37 V41 R43D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 4.04Å; D36-V39 CarbonylContact O-C 3.59Å; D36-V39 WeakPolarHBondContact O-CA 3.38Å; D36-V39 WeakPolarHBondContact O-CB 3.38Å; D36-V39 PolarHBondContact O-N 2.84Å; S37-V39 PolarHBondContact O-N 2.96Å; V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.79Å; V39-V41 PolarHBondContact O-N 3.21Å; V39-R43 HydrophobicContact CG1-CG 4.49Å
40G97.8Very high98.2Very high14 Ų1453.4 Ų53.414%0.14427%0.27CS..THydrogen-bonded Turntrans76.210.917600000115.5D36 R67D36-G40 PolarHBondContact O-N 2.85Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 2.97Å; G40-R67 PolarHBondContact O-NH2 3.24Å
41V98.4Very high98.2Very high44 Ų4452.6 Ų52.627%0.26727%0.273SS..EExtended strand (participates in β ladder)trans-144.5159.4175.4-66.70000111.6V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.79Å; V39-V41 PolarHBondContact O-N 3.21Å; V41-N57 WeakPolarHBondContact CB-OD1 3.43Å; V41-L63 HydrophobicContact CB-CD1 4.49Å; V41-L63 HydrophobicContact CG1-CD1 4.32Å; V41-L63 HydrophobicContact CG1-CD2 4.19Å
42Y98.6Very high98.2Very high19 Ų1954.4 Ų54.48%0.07528%0.283CS..EExtended strand (participates in β ladder)trans-69.3138.8170.7-72.1-90.6000110.6H25 R34 F35 W56 N57 V62 L63 T66H25-Y42 AromaticContact NE2-CE1 3.96Å; R34-Y42 CarbonylContact O-C 3.55Å; R34-Y42 VanDerWaalsContact O-CA 3.29Å; R34-Y42 WeakPolarHBondContact O-CA 3.44Å; F35-Y42 HydrophobicContact CB-CD1 3.8Å; F35-Y42 HydrophobicContact CB-CE1 3.74Å; F35-Y42 HydrophobicContact CB-CE2 4.45Å; F35-Y42 HydrophobicContact CB-CG 4.23Å; F35-Y42 HydrophobicContact CD2-CD2 4.13Å; F35-Y42 HydrophobicContact CD2-CE2 4.17Å; F35-Y42 HydrophobicContact CD2-CG 4.47Å; Y42-W56 HydrophobicContact CD1-CD2 4.31Å; Y42-W56 AromaticContact CD1-CE3 3.39Å; Y42-W56 HydrophobicContact CD1-CE3 3.39Å; Y42-W56 AromaticContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD2-CB 3.72Å; Y42-W56 HydrophobicContact CE1-CD2 4.35Å; Y42-W56 AromaticContact CE1-CE3 3.71Å; Y42-W56 HydrophobicContact CE1-CE3 3.71Å; Y42-W56 HydrophobicContact CE1-CZ3 4.13Å; Y42-W56 HydrophobicContact CE2-CB 3.99Å; Y42-W56 HydrophobicContact CG-CB 4.06Å; Y42-W56 AromaticContact CG-CE3 3.82Å; Y42-W56 HydrophobicContact CG-CE3 3.82Å; Y42-N57 PolarHBondContact N-OD1 2.02Å; Y42-N57 PolarHBondContact O-ND2 2.86Å; Y42-V62 HydrophobicContact CE2-CG1 4.36Å; Y42-L63 HydrophobicContact CD2-CD1 4.28Å; Y42-T66 HydrophobicContact CE2-CG2 4.44Å; Y42-T66 PolarHBondContact OH-OG1 2.71Å
43R98.6Very high98.2Very high152 Ų15254 Ų5457%0.57428%0.283SS*.EExtended strand (participates in β ladder)trans-128.8136.4173.8-70.6-169.2172.4176.43.1110.3A33 R34 V39 V45A33-R43 WeakPolarHBondContact CA-O 3.46Å; R34-R43 PolarHBondContact N-O 3.18Å; R34-R43 PolarHBondContact O-N 3.02Å; V39-R43 HydrophobicContact CG1-CG 4.49Å; R43-V45 PolarHBondContact O-N 3Å
44A98.4Very high98.2Very high37 Ų3760.5 Ų60.531%0.30631%0.313SS..EExtended strand (participates in β ladder)trans-65.7125.9165.100000109.1G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.47Å; A44-R50 HydrophobicContact CB-CB 4.37Å; A44-R50 HydrophobicContact CB-CG 3.77Å; A44-A53 HydrophobicContact CB-CB 4.29Å
45V98.4Very high98.1Very high66 Ų6663.2 Ų63.240%0.433%0.325SS..SBendtrans-85.8-31.5171.7179.40000109.6E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CB 4.47Å; E31-V45 HydrophobicContact CG-CG2 4.07Å; E31-V45 WeakPolarHBondContact O-CB 3.48Å; E31-V45 WeakPolarHBondContact O-CG1 3.26Å; Y32-V45 PolarHBondContact O-N 2.94Å; R34-V45 HydrophobicContact CB-CG2 4.25Å; R34-V45 HydrophobicContact CG-CG2 3.74Å; R43-V45 PolarHBondContact O-N 3Å
46T98.1Very high98.1Very high23 Ų2365.2 Ų65.214%0.14133%0.332CS..SBendtrans-129.7162.7177.772.60000109.8E30 E31 Y32 Q48 G49E30-T46 HydrophobicContact CG-CG2 3.9Å; E30-T46 VanDerWaalsContact OE1-CG2 3.23Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.39Å; E31-T46 WeakPolarHBondContact O-CG2 3.43Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.5Å; Y32-T46 PolarHBondContact O-N 3Å; T46-Q48 PolarHBondContact O-N 2.85Å; T46-Q48 VanDerWaalsContact O-N 3.15Å; T46-G49 PolarHBondContact O-N 2.84Å
47P97.8Very high98.1Very high97 Ų9766.9 Ų66.963%0.6334%0.341SS*.G310 helixtrans-55.6-32.9-179.8-26.936000113.8G49 R50P47-G49 PolarHBondContact O-N 2.88Å; P47-R50 WeakPolarHBondContact O-CG 3.49Å; P47-R50 PolarHBondContact O-N 3.13Å
48Q95.7Very high98.1Very high114 Ų11469.1 Ų69.153%0.53336%0.356SS..G310 helixtrans-62-30178.8-173177.73.800112.8T46 P51T46-Q48 PolarHBondContact O-N 2.85Å; T46-Q48 VanDerWaalsContact O-N 3.15Å; Q48-P51 VanDerWaalsContact O-CD 3.29Å; Q48-P51 WeakPolarHBondContact O-CD 3.4Å
49G98.2Very high98.2Very high0 Ų068.5 Ų68.50%035%0.351CS..G310 helixtrans-85-0.8-178.800000115.8Y32 A44 T46 P47 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.25Å; A44-G49 VanDerWaalsContact CB-C 3.47Å; T46-G49 PolarHBondContact O-N 2.84Å; P47-G49 PolarHBondContact O-N 2.88Å; G49-D52 PolarHBondContact O-N 2.99Å; G49-A53 WeakPolarHBondContact O-CB 3.49Å; G49-A53 PolarHBondContact O-N 2.67Å
50R98.4Very high98.1Very high153 Ų15373.5 Ų73.558%0.57737%0.368SS*.Hα-helixtrans-59.5-48.4178.9-67.6-178.3-171.2-1723.8112.9A44 P47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.37Å; A44-R50 HydrophobicContact CB-CG 3.77Å; P47-R50 WeakPolarHBondContact O-CG 3.49Å; P47-R50 PolarHBondContact O-N 3.13Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 3.47Å; R50-A53 PolarHBondContact O-N 2.82Å; R50-E54 WeakPolarHBondContact O-CB 3.37Å; R50-E54 WeakPolarHBondContact O-CG 3.42Å; R50-E54 PolarHBondContact O-N 3.07Å
51P98.4Very high98Very high85 Ų8581.1 Ų81.155%0.55240%0.4SS*.Hα-helixtrans-59.5-42.3-179.8-22.234.8000112Q48 Y55Q48-P51 VanDerWaalsContact O-CD 3.29Å; Q48-P51 WeakPolarHBondContact O-CD 3.4Å; P51-Y55 WeakPolarHBondContact O-CB 3.25Å; P51-Y55 PolarHBondContact O-N 2.91Å
52D98Very high98Very high56 Ų5681.9 Ų81.930%0.29940%0.404SS..Hα-helixtrans-67.4-45.5179.6-69.9-31000111.9Y32 G49 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.2Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.47Å; G49-D52 PolarHBondContact O-N 2.99Å; R50-D52 VanDerWaalsContact C-N 3.3Å; R50-D52 PolarHBondContact O-N 3.47Å; D52-E54 PolarHBondContact O-N 3.37Å; D52-Y55 PolarHBondContact O-N 2.89Å; D52-W56 HydrophobicContact CB-CD2 4.3Å; D52-W56 HydrophobicContact CB-CE3 4.11Å; D52-W56 HydrophobicContact CB-CH2 3.75Å; D52-W56 HydrophobicContact CB-CZ2 3.92Å; D52-W56 HydrophobicContact CB-CZ3 3.85Å; D52-W56 WeakPolarHBondContact O-CB 3.4Å; D52-W56 VanDerWaalsContact O-CD2 3.22Å; D52-W56 VanDerWaalsContact O-CG 3.23Å; D52-W56 PolarHBondContact O-N 2.9Å
53A98.4Very high97.9Very high6 Ų681.7 Ų81.75%0.0540%0.404CS..Hα-helixtrans-62.8-42.7178.400000112A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.29Å; G49-A53 WeakPolarHBondContact O-CB 3.49Å; G49-A53 PolarHBondContact O-N 2.67Å; R50-A53 PolarHBondContact O-N 2.82Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.48Å; A53-N57 PolarHBondContact O-N 3.2Å; A53-N57 PolarHBondContact O-ND2 3.17Å
54E98.3Very high97.9Very high137 Ų13780 Ų8064%0.6440%0.403SS*.Hα-helixtrans-64-46175.7-73171.1-167.500111.3R50 D52 N57 S58R50-E54 WeakPolarHBondContact O-CB 3.37Å; R50-E54 WeakPolarHBondContact O-CG 3.42Å; R50-E54 PolarHBondContact O-N 3.07Å; D52-E54 PolarHBondContact O-N 3.37Å; E54-N57 PolarHBondContact O-N 3.32Å; E54-S58 PolarHBondContact O-N 3.11Å
55Y98.3Very high97.9Very high135 Ų13580 Ų8053%0.52941%0.407SS..Hα-helixtrans-60.9-54178.2179.6-109.2000111.5P51 D52 N57 S58 Q59P51-Y55 WeakPolarHBondContact O-CB 3.25Å; P51-Y55 PolarHBondContact O-N 2.91Å; D52-Y55 PolarHBondContact O-N 2.89Å; Y55-N57 VanDerWaalsContact C-N 3.32Å; Y55-N57 PolarHBondContact O-N 2.88Å; Y55-S58 WeakPolarHBondContact O-CB 3.37Å; Y55-S58 PolarHBondContact O-N 3.24Å; Y55-S58 PolarHBondContact O-OG 3.13Å; Y55-Q59 HydrophobicContact CE1-CG 4.42Å; Y55-Q59 HydrophobicContact CE2-CG 4.46Å; Y55-Q59 WeakPolarHBondContact O-CG 3.3Å; Y55-Q59 PolarHBondContact O-N 2.96Å
56W98.4Very high97.9Very high43 Ų4377.2 Ų77.216%0.16339%0.39CS..Hα-helixtrans-62.5-37.7-179.3-61.9-34.3000112.8H25 Y32 A33 Y42 D52 S58 Q59H25-W56 HydrophobicContact CB-CH2 4.44Å; H25-W56 AromaticContact CD2-CH2 3.79Å; H25-W56 AromaticContact CD2-CZ3 3.76Å; H25-W56 AromaticContact CE1-CH2 3.77Å; H25-W56 AromaticContact CG-CH2 3.76Å; H25-W56 AromaticContact ND1-CH2 3.76Å; H25-W56 AromaticContact NE2-CH2 3.82Å; H25-W56 AromaticContact NE2-CZ3 3.9Å; Y32-W56 HydrophobicContact CE2-CH2 4.27Å; A33-W56 HydrophobicContact CB-CH2 4.48Å; A33-W56 HydrophobicContact CB-CZ3 3.79Å; Y42-W56 HydrophobicContact CD1-CD2 4.31Å; Y42-W56 AromaticContact CD1-CE3 3.39Å; Y42-W56 HydrophobicContact CD1-CE3 3.39Å; Y42-W56 AromaticContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD1-CZ3 3.89Å; Y42-W56 HydrophobicContact CD2-CB 3.72Å; Y42-W56 HydrophobicContact CE1-CD2 4.35Å; Y42-W56 AromaticContact CE1-CE3 3.71Å; Y42-W56 HydrophobicContact CE1-CE3 3.71Å; Y42-W56 HydrophobicContact CE1-CZ3 4.13Å; Y42-W56 HydrophobicContact CE2-CB 3.99Å; Y42-W56 HydrophobicContact CG-CB 4.06Å; Y42-W56 AromaticContact CG-CE3 3.82Å; Y42-W56 HydrophobicContact CG-CE3 3.82Å; D52-W56 HydrophobicContact CB-CD2 4.3Å; D52-W56 HydrophobicContact CB-CE3 4.11Å; D52-W56 HydrophobicContact CB-CH2 3.75Å; D52-W56 HydrophobicContact CB-CZ2 3.92Å; D52-W56 HydrophobicContact CB-CZ3 3.85Å; D52-W56 WeakPolarHBondContact O-CB 3.4Å; D52-W56 VanDerWaalsContact O-CD2 3.22Å; D52-W56 VanDerWaalsContact O-CG 3.23Å; D52-W56 PolarHBondContact O-N 2.9Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 2.82Å; W56-Q59 PolarHBondContact O-N 2.96Å
57N98.6Very high97.9Very high50 Ų5081.4 Ų81.427%0.26740%0.403SS..Hα-helixtrans-68.6-24.4175.8-72.8-31.8000113.2V41 Y42 A53 E54 Y55 Q59V41-N57 WeakPolarHBondContact CB-OD1 3.43Å; Y42-N57 PolarHBondContact N-OD1 2.02Å; Y42-N57 PolarHBondContact O-ND2 2.86Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.48Å; A53-N57 PolarHBondContact O-N 3.2Å; A53-N57 PolarHBondContact O-ND2 3.17Å; E54-N57 PolarHBondContact O-N 3.32Å; Y55-N57 VanDerWaalsContact C-N 3.32Å; Y55-N57 PolarHBondContact O-N 2.88Å; N57-Q59 VanDerWaalsContact C-N 3.32Å
58S98.2Very high97.9Very high74 Ų7478.9 Ų78.952%0.51739%0.39SS..Hα-helixtrans-74.4-22.9174.379.10000113.2E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.11Å; Y55-S58 WeakPolarHBondContact O-CB 3.37Å; Y55-S58 PolarHBondContact O-N 3.24Å; Y55-S58 PolarHBondContact O-OG 3.13Å; W56-S58 VanDerWaalsContact C-N 3.26Å; W56-S58 PolarHBondContact O-N 2.82Å; S58-K60 PolarHBondContact O-N 2.9Å
59Q98.3Very high98Very high77 Ų7776.2 Ų76.236%0.3638%0.378SS..  trans-90.295.9-179.1-57.4-57.9-61.600109.9Y55 W56 N57 E61 V62 L63Y55-Q59 HydrophobicContact CE1-CG 4.42Å; Y55-Q59 HydrophobicContact CE2-CG 4.46Å; Y55-Q59 WeakPolarHBondContact O-CG 3.3Å; Y55-Q59 PolarHBondContact O-N 2.96Å; W56-Q59 PolarHBondContact O-N 2.96Å; N57-Q59 VanDerWaalsContact C-N 3.32Å; Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.98Å; Q59-V62 HydrophobicContact CB-CB 3.89Å; Q59-V62 HydrophobicContact CB-CG2 3.68Å; Q59-V62 HydrophobicContact CG-CG2 4.44Å; Q59-V62 PolarHBondContact O-N 3.2Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; Q59-L63 PolarHBondContact O-N 2.63Å; Q59-L63 VanDerWaalsContact O-N 3.07Å
60K96.4Very high98Very high162 Ų16277.8 Ų77.870%0.70439%0.386SS*.Hα-helixtrans-53.9-45.8-175.3-70.3-173.5178.7-178.50113.3S58 V62 L63 E64S58-K60 PolarHBondContact O-N 2.9Å; K60-V62 VanDerWaalsContact C-N 3.32Å; K60-V62 PolarHBondContact O-N 2.91Å; K60-L63 PolarHBondContact O-N 2.87Å; K60-E64 WeakPolarHBondContact O-CB 3.4Å; K60-E64 WeakPolarHBondContact O-CG 3.23Å; K60-E64 PolarHBondContact O-N 2.92Å
61E97.3Very high98Very high173 Ų17374.8 Ų74.881%0.80838%0.381SS*.Hα-helixtrans-62.9-38.7-179-64.3179-177.100112.2Q59 G65Q59-E61 VanDerWaalsContact C-N 3.32Å; Q59-E61 PolarHBondContact O-N 2.98Å; E61-G65 PolarHBondContact O-N 3.16Å
62V96.8Very high97.9Very high60 Ų6075 Ų7536%0.36438%0.381SS..Hα-helixtrans-64.4-50.9176.2175.80000109.9Y42 Q59 K60 E64 G65 T66Y42-V62 HydrophobicContact CE2-CG1 4.36Å; Q59-V62 HydrophobicContact CB-CB 3.89Å; Q59-V62 HydrophobicContact CB-CG2 3.68Å; Q59-V62 HydrophobicContact CG-CG2 4.44Å; Q59-V62 PolarHBondContact O-N 3.2Å; Q59-V62 VanDerWaalsContact O-N 3.12Å; K60-V62 VanDerWaalsContact C-N 3.32Å; K60-V62 PolarHBondContact O-N 2.91Å; V62-E64 PolarHBondContact O-N 3.5Å; V62-G65 PolarHBondContact O-N 3.15Å; V62-T66 PolarHBondContact O-N 3.29Å; V62-T66 PolarHBondContact O-OG1 3.01Å; V62-T66 VanDerWaalsContact O-OG1 3.04Å
63L97.9Very high97.8Very high15 Ų1574.6 Ų74.68%0.07938%0.381CS..Hα-helixtrans-64.6-41.1-177-179.159.8000112.5F35 V41 Y42 Q59 K60 R67F35-L63 HydrophobicContact CD2-CD1 4.26Å; F35-L63 HydrophobicContact CE2-CD1 3.86Å; V41-L63 HydrophobicContact CB-CD1 4.49Å; V41-L63 HydrophobicContact CG1-CD1 4.32Å; V41-L63 HydrophobicContact CG1-CD2 4.19Å; Y42-L63 HydrophobicContact CD2-CD1 4.28Å; Q59-L63 PolarHBondContact O-N 2.63Å; Q59-L63 VanDerWaalsContact O-N 3.07Å; K60-L63 PolarHBondContact O-N 2.87Å; L63-R67 WeakPolarHBondContact O-CD 3.41Å; L63-R67 VanDerWaalsContact O-CG 3.25Å; L63-R67 WeakPolarHBondContact O-CG 3.34Å; L63-R67 PolarHBondContact O-N 2.66Å
64E98.1Very high97.8Very high118 Ų11874.3 Ų74.355%0.55138%0.378SS*.Hα-helixtrans-68.2-40175.4-72.4176.6179.300111.7K60 V62 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.4Å; K60-E64 WeakPolarHBondContact O-CG 3.23Å; K60-E64 PolarHBondContact O-N 2.92Å; V62-E64 PolarHBondContact O-N 3.5Å; E64-R67 PolarHBondContact O-N 2.95Å; E64-A68 PolarHBondContact O-N 3Å
65G98.2Very high97.7Very high37 Ų3771 Ų7138%0.38136%0.36SS..Hα-helixtrans-57.1-51172.800000112E61 V62 R67 A68 E69E61-G65 PolarHBondContact O-N 3.16Å; V62-G65 PolarHBondContact O-N 3.15Å; G65-R67 VanDerWaalsContact C-N 3.31Å; G65-R67 PolarHBondContact O-N 3.14Å; G65-A68 WeakPolarHBondContact O-CB 3.43Å; G65-A68 PolarHBondContact O-N 3.05Å; G65-A68 VanDerWaalsContact O-N 3.08Å; G65-E69 PolarHBondContact O-N 3.25Å; G65-E69 VanDerWaalsContact O-N 3.09Å
66T97.8Very high97.6Very high6 Ų669.3 Ų69.34%0.03736%0.357CS..Hα-helixtrans-65-33.1178.7-510000112.8L21 T23 F35 Y42 V62 A68 E69L21-T66 WeakPolarHBondContact CD2-O 3.48Å; T23-T66 HydrophobicContact CG2-CG2 4.29Å; F35-T66 HydrophobicContact CB-CG2 4Å; F35-T66 HydrophobicContact CD1-CG2 3.57Å; F35-T66 HydrophobicContact CD2-CG2 3.88Å; F35-T66 HydrophobicContact CE1-CG2 3.92Å; F35-T66 HydrophobicContact CE2-CG2 4.2Å; F35-T66 HydrophobicContact CG-CG2 3.55Å; F35-T66 HydrophobicContact CZ-CG2 4.22Å; Y42-T66 HydrophobicContact CE2-CG2 4.44Å; Y42-T66 PolarHBondContact OH-OG1 2.71Å; V62-T66 PolarHBondContact O-N 3.29Å; V62-T66 PolarHBondContact O-OG1 3.01Å; V62-T66 VanDerWaalsContact O-OG1 3.04Å; T66-A68 VanDerWaalsContact C-N 3.34Å; T66-E69 WeakPolarHBondContact O-CB 3.5Å; T66-E69 PolarHBondContact O-N 3.39Å
67R98.4Very high97.4Very high112 Ų11271.3 Ų71.342%0.42337%0.371SS..Hα-helixtrans-64-41.8171.6-74.5165.2178.6168.7-1.8111.4F35 G40 L63 E64 G65 E69 L70F35-R67 HydrophobicContact CE2-CG 4.06Å; F35-R67 HydrophobicContact CZ-CB 4.49Å; F35-R67 HydrophobicContact CZ-CG 3.69Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 2.97Å; G40-R67 PolarHBondContact O-NH2 3.24Å; L63-R67 WeakPolarHBondContact O-CD 3.41Å; L63-R67 VanDerWaalsContact O-CG 3.25Å; L63-R67 WeakPolarHBondContact O-CG 3.34Å; L63-R67 PolarHBondContact O-N 2.66Å; E64-R67 PolarHBondContact O-N 2.95Å; G65-R67 VanDerWaalsContact C-N 3.31Å; G65-R67 PolarHBondContact O-N 3.14Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.72Å; R67-L70 WeakPolarHBondContact O-CB 3.15Å; R67-L70 PolarHBondContact O-N 3.35Å
68A98.3Very high97.3Very high44 Ų4470.9 Ų70.936%0.36437%0.365SS..Hα-helixtrans-67.9-25.6179.800000113.1E64 G65 T66 L70 D71 T72E64-A68 PolarHBondContact O-N 3Å; G65-A68 WeakPolarHBondContact O-CB 3.43Å; G65-A68 PolarHBondContact O-N 3.05Å; G65-A68 VanDerWaalsContact O-N 3.08Å; T66-A68 VanDerWaalsContact C-N 3.34Å; A68-L70 PolarHBondContact O-N 2.97Å; A68-L70 VanDerWaalsContact O-N 3.08Å; A68-D71 PolarHBondContact O-N 2.85Å; A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 3.17Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å
69E98.1Very high97Very high58 Ų5872.9 Ų72.927%0.27137%0.367SS..Hα-helixtrans-56.8-23.1175.8-71.6176.9-175.300113.4L21 G65 T66 R67 D71 T72 V73 C74L21-E69 HydrophobicContact CD2-CB 3.51Å; G65-E69 PolarHBondContact O-N 3.25Å; G65-E69 VanDerWaalsContact O-N 3.09Å; T66-E69 WeakPolarHBondContact O-CB 3.5Å; T66-E69 PolarHBondContact O-N 3.39Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.72Å; E69-D71 PolarHBondContact O-N 3.14Å; E69-T72 WeakPolarHBondContact CA-OG1 3.45Å; E69-V73 HydrophobicContact CB-CB 4.23Å; E69-V73 HydrophobicContact CB-CG2 3.94Å; E69-V73 HydrophobicContact CG-CG2 3.88Å; E69-V73 WeakPolarHBondContact O-CA 3.43Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.26Å; E69-V73 PolarHBondContact O-N 2.93Å; E69-C74 PolarHBondContact O-N 2.86Å
70L97.5Very high96.6Very high33 Ų3373.6 Ų73.617%0.17338%0.376CS..Iπ-helixtrans-55.5-42.4172.5-17470.2000111.5V19 L21 R67 A68 C74 R75V19-L70 HydrophobicContact CB-CD1 4.04Å; V19-L70 HydrophobicContact CG1-CD1 3.72Å; L21-L70 HydrophobicContact CB-CD1 3.8Å; R67-L70 WeakPolarHBondContact O-CB 3.15Å; R67-L70 PolarHBondContact O-N 3.35Å; A68-L70 PolarHBondContact O-N 2.97Å; A68-L70 VanDerWaalsContact O-N 3.08Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.36Å; L70-R75 PolarHBondContact O-N 2.88Å; L70-R75 VanDerWaalsContact O-N 3.15Å
71D97.7Very high96.3Very high89 Ų8967 Ų6748%0.47635%0.352SS..Iπ-helixtrans-93.3-47.4-179.2-61.3-40.2000111A68 E69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.85Å; E69-D71 PolarHBondContact O-N 3.14Å; D71-V73 VanDerWaalsContact C-N 3.33Å; D71-V73 PolarHBondContact O-N 3.48Å; D71-R75 WeakPolarHBondContact OD1-CD 3.33Å; D71-R75 IonicContact OD1-CZ 2.71Å; D71-R75 IonicContact OD1-NE 3.2Å; D71-R75 PolarHBondContact OD1-NE 3.28Å; D71-H76 PolarHBondContact O-N 2.97Å; D71-H76 VanDerWaalsContact O-N 3.15Å
72T97.3Very high95.8Very high89 Ų8962.9 Ų62.955%0.54633%0.332SS..Iπ-helixtrans-73.6-24-173.464.30000113.4A68 E69 H76A68-T72 PolarHBondContact O-N 3.01Å; A68-T72 PolarHBondContact O-OG1 3.17Å; A68-T72 VanDerWaalsContact O-OG1 3.13Å; E69-T72 WeakPolarHBondContact CA-OG1 3.45Å; T72-H76 WeakPolarHBondContact O-CB 3.49Å
73V96.7Very high95Very high48 Ų4870.2 Ų70.229%0.29135%0.353SS..Iπ-helixtrans-111.2-60.7177.7-178.10000110.4E69 D71 N77E69-V73 HydrophobicContact CB-CB 4.23Å; E69-V73 HydrophobicContact CB-CG2 3.94Å; E69-V73 HydrophobicContact CG-CG2 3.88Å; E69-V73 WeakPolarHBondContact O-CA 3.43Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.26Å; E69-V73 PolarHBondContact O-N 2.93Å; D71-V73 VanDerWaalsContact C-N 3.33Å; D71-V73 PolarHBondContact O-N 3.48Å; V73-N77 WeakPolarHBondContact CG1-ND2 3.4Å; V73-N77 WeakPolarHBondContact O-CB 3.23Å; V73-N77 PolarHBondContact O-N 2.72Å; V73-N77 PolarHBondContact O-ND2 2.92Å; V73-N77 VanDerWaalsContact O-ND2 3.15Å
74C97.6Very high94.2Very high0 Ų071.7 Ų71.70%037%0.372CS..Iπ-helixtrans-67.3-54.5-171.3-630000112.4C10 F12 V19 E69 L70 Y78C10-C74 HydrophobicContact CB-CB 3.58Å; C10-C74 WeakPolarHBondContact CB-SG 3.38Å; C10-C74 WeakPolarHBondContact SG-CA 3.42Å; C10-C74 WeakPolarHBondContact SG-CB 3.39Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.64Å; F12-C74 HydrophobicContact CE1-CB 4.26Å; F12-C74 HydrophobicContact CZ-CB 4.07Å; F12-C74 WeakPolarHBondContact CZ-O 3.31Å; V19-C74 HydrophobicContact CG1-CB 3.67Å; E69-C74 PolarHBondContact O-N 2.86Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.36Å; C74-Y78 VanDerWaalsContact O-CB 3.32Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.9Å
75R96.7Very high93.5Very high68 Ų6869.6 Ų69.626%0.25736%0.363SS..Iπ-helixtrans-66-46.3179.9-65.9-179-168.7-79.6-6111.7T16 V19 L70 D71 N77 Y78 E79T16-R75 PolarHBondContact O-NH1 3.3Å; V19-R75 HydrophobicContact CG2-CG 4.15Å; L70-R75 PolarHBondContact O-N 2.88Å; L70-R75 VanDerWaalsContact O-N 3.15Å; D71-R75 WeakPolarHBondContact OD1-CD 3.33Å; D71-R75 IonicContact OD1-CZ 2.71Å; D71-R75 IonicContact OD1-NE 3.2Å; D71-R75 PolarHBondContact OD1-NE 3.28Å; R75-N77 PolarHBondContact O-N 3.44Å; R75-Y78 WeakPolarHBondContact O-CB 3.06Å; R75-Y78 PolarHBondContact O-N 2.72Å; R75-E79 WeakPolarHBondContact O-CG 3.34Å; R75-E79 PolarHBondContact O-N 2.91Å
76H95Very high93Very high100 Ų10071 Ų7146%0.46336%0.362SS..Hα-helixtrans-53.9-53176.6179.471000112.2D71 T72 Y78 E79 V80D71-H76 PolarHBondContact O-N 2.97Å; D71-H76 VanDerWaalsContact O-N 3.15Å; T72-H76 WeakPolarHBondContact O-CB 3.49Å; H76-Y78 VanDerWaalsContact C-N 3.31Å; H76-Y78 PolarHBondContact O-N 2.98Å; H76-E79 PolarHBondContact O-N 2.9Å; H76-V80 WeakPolarHBondContact O-CG2 3.42Å; H76-V80 PolarHBondContact O-N 3.45Å; H76-V80 VanDerWaalsContact O-N 3.09Å
77N95.3Very high92.6Very high84 Ų8476 Ų7645%0.44939%0.385SS..Hα-helixtrans-68.2-31.3-179.7-70.8-29.4000112.4V73 R75 V80 A81V73-N77 WeakPolarHBondContact CG1-ND2 3.4Å; V73-N77 WeakPolarHBondContact O-CB 3.23Å; V73-N77 PolarHBondContact O-N 2.72Å; V73-N77 PolarHBondContact O-ND2 2.92Å; V73-N77 VanDerWaalsContact O-ND2 3.15Å; R75-N77 PolarHBondContact O-N 3.44Å; N77-V80 PolarHBondContact O-N 2.81Å; N77-A81 WeakPolarHBondContact O-CB 3.38Å; N77-A81 PolarHBondContact O-N 3.42Å
78Y95.4Very high92.3Very high41 Ų4175.6 Ų75.616%0.16138%0.383CS..Hα-helixtrans-60.2-46.8171.8-176.1-80.6000111F12 G15 T16 C74 R75 H76 V80 A81 F82 L86F12-Y78 HydrophobicContact CB-CD2 4.23Å; F12-Y78 HydrophobicContact CB-CE2 4.05Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.94Å; F12-Y78 HydrophobicContact CD1-CE2 3.94Å; F12-Y78 AromaticContact CD1-CG 3.99Å; F12-Y78 HydrophobicContact CD1-CG 3.99Å; F12-Y78 AromaticContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CE2 4.39Å; F12-Y78 AromaticContact CE1-CD2 3.52Å; F12-Y78 HydrophobicContact CE1-CD2 3.52Å; F12-Y78 AromaticContact CE1-CG 3.84Å; F12-Y78 HydrophobicContact CE1-CG 3.84Å; F12-Y78 HydrophobicContact CE2-CD2 4.03Å; F12-Y78 AromaticContact CG-CD2 3.53Å; F12-Y78 HydrophobicContact CG-CD2 3.53Å; F12-Y78 AromaticContact CG-CE2 3.86Å; F12-Y78 HydrophobicContact CG-CE2 3.86Å; F12-Y78 AromaticContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CD2 3.86Å; F12-Y78 HydrophobicContact CZ-CG 4.28Å; G15-Y78 WeakPolarHBondContact CA-OH 3.27Å; T16-Y78 HydrophobicContact CG2-CD1 3.32Å; T16-Y78 HydrophobicContact CG2-CD2 4.39Å; T16-Y78 HydrophobicContact CG2-CE1 3.71Å; T16-Y78 HydrophobicContact CG2-CG 3.73Å; C74-Y78 VanDerWaalsContact O-CB 3.32Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.9Å; R75-Y78 WeakPolarHBondContact O-CB 3.06Å; R75-Y78 PolarHBondContact O-N 2.72Å; H76-Y78 VanDerWaalsContact C-N 3.31Å; H76-Y78 PolarHBondContact O-N 2.98Å; Y78-V80 VanDerWaalsContact C-N 3.33Å; Y78-V80 PolarHBondContact O-N 2.84Å; Y78-A81 CarbonylContact O-C 3.55Å; Y78-A81 PolarHBondContact O-N 3.47Å; Y78-F82 HydrophobicContact CD1-CB 4.43Å; Y78-F82 HydrophobicContact CE1-CB 4.27Å; Y78-F82 AromaticContact CE1-CD2 3.88Å; Y78-F82 HydrophobicContact CE1-CD2 3.88Å; Y78-F82 HydrophobicContact CE1-CG 4.39Å; Y78-F82 WeakPolarHBondContact O-CA 3.37Å; Y78-F82 VanDerWaalsContact O-CB 3.23Å; Y78-F82 WeakPolarHBondContact O-CB 3.33Å; Y78-F82 PolarHBondContact O-N 2.71Å; Y78-L86 HydrophobicContact CD1-CD1 4.24Å; Y78-L86 HydrophobicContact CD2-CD1 3.68Å; Y78-L86 HydrophobicContact CE1-CD1 3.86Å; Y78-L86 HydrophobicContact CE2-CD1 3.27Å; Y78-L86 HydrophobicContact CG-CD1 4.15Å
79E91.9Very high92.2Very high117 Ų11779 Ų7955%0.54739%0.387SS..Hα-helixtrans-62.9-40.4179.3-70.7175.4-17400112.2R75 H76 F82R75-E79 WeakPolarHBondContact O-CG 3.34Å; R75-E79 PolarHBondContact O-N 2.91Å; H76-E79 PolarHBondContact O-N 2.9Å; E79-F82 PolarHBondContact O-N 3.3Å
80V91.4Very high92.2Very high91 Ų9178.2 Ų78.255%0.55239%0.386SS*.Hα-helixtrans-63.8-48.3174175.40000110.6H76 N77 Y78 F82H76-V80 WeakPolarHBondContact O-CG2 3.42Å; H76-V80 PolarHBondContact O-N 3.45Å; H76-V80 VanDerWaalsContact O-N 3.09Å; N77-V80 PolarHBondContact O-N 2.81Å; Y78-V80 VanDerWaalsContact C-N 3.33Å; Y78-V80 PolarHBondContact O-N 2.84Å; V80-F82 VanDerWaalsContact C-N 3.31Å; V80-F82 PolarHBondContact O-N 2.92Å
81A89.8Confident92.2Very high25 Ų2582.1 Ų82.121%0.20740%0.403CS..Hα-helixtrans-68.6-28.8179.900000112.9N77 Y78 R83 G84 I85 L86N77-A81 WeakPolarHBondContact O-CB 3.38Å; N77-A81 PolarHBondContact O-N 3.42Å; Y78-A81 CarbonylContact O-C 3.55Å; Y78-A81 PolarHBondContact O-N 3.47Å; A81-R83 VanDerWaalsContact C-N 3.27Å; A81-R83 PolarHBondContact O-N 2.96Å; A81-G84 PolarHBondContact O-N 2.82Å; A81-I85 HydrophobicContact CB-CB 4.4Å; A81-I85 HydrophobicContact CB-CD1 4.32Å; A81-I85 PolarHBondContact O-N 3.25Å; A81-L86 HydrophobicContact CB-CG 4.5Å; A81-L86 PolarHBondContact O-N 3.3Å
82F87.3Confident92.3Very high86 Ų8678.3 Ų78.338%0.37738%0.383SS..Iπ-helixtrans-59.5-41.1-177.6-176.2-98.3000111.7Y78 E79 V80 G84 L86 Q87Y78-F82 HydrophobicContact CD1-CB 4.43Å; Y78-F82 HydrophobicContact CE1-CB 4.27Å; Y78-F82 AromaticContact CE1-CD2 3.88Å; Y78-F82 HydrophobicContact CE1-CD2 3.88Å; Y78-F82 HydrophobicContact CE1-CG 4.39Å; Y78-F82 WeakPolarHBondContact O-CA 3.37Å; Y78-F82 VanDerWaalsContact O-CB 3.23Å; Y78-F82 WeakPolarHBondContact O-CB 3.33Å; Y78-F82 PolarHBondContact O-N 2.71Å; E79-F82 PolarHBondContact O-N 3.3Å; V80-F82 VanDerWaalsContact C-N 3.31Å; V80-F82 PolarHBondContact O-N 2.92Å; F82-G84 PolarHBondContact O-N 3.32Å; F82-G84 VanDerWaalsContact O-N 3.13Å; F82-L86 HydrophobicContact CB-CD1 4.18Å; F82-L86 HydrophobicContact CD2-CB 4.26Å; F82-L86 HydrophobicContact CD2-CD1 4.06Å; F82-Q87 HydrophobicContact CE1-CG 4.35Å; F82-Q87 VanDerWaalsContact CE1-NE2 3.28Å; F82-Q87 HydrophobicContact CE2-CG 4.34Å; F82-Q87 HydrophobicContact CZ-CG 4.2Å; F82-Q87 VanDerWaalsContact CZ-NE2 3.35Å; F82-Q87 WeakPolarHBondContact O-CG 3.25Å
83R78.2Confident92.3Very high214 Ų21477.6 Ų77.681%0.80838%0.379SS*.Iπ-helixtrans-67.6-10.1-178.4-62.8-178-176.5-175.21.5114.3A81A81-R83 VanDerWaalsContact C-N 3.27Å; A81-R83 PolarHBondContact O-N 2.96Å
84G81.1Confident92.4Very high46 Ų4676.2 Ų76.247%0.47437%0.37SS..Iπ-helixtrans-140.2-57.2-177.800000114.4A81 F82 R88A81-G84 PolarHBondContact O-N 2.82Å; F82-G84 PolarHBondContact O-N 3.32Å; F82-G84 VanDerWaalsContact O-N 3.13Å; G84-R88 WeakPolarHBondContact O-CB 3.31Å; G84-R88 PolarHBondContact O-N 3.23Å
85I83.8Confident92.4Very high73 Ų7379.5 Ų79.537%0.37439%0.391SS..Iπ-helixtrans-78.8-47.8-170.5-58.6176.3000111.6A81 R88 W148A81-I85 HydrophobicContact CB-CB 4.4Å; A81-I85 HydrophobicContact CB-CD1 4.32Å; A81-I85 PolarHBondContact O-N 3.25Å; I85-R88 VanDerWaalsContact O-CB 3.27Å; I85-R88 WeakPolarHBondContact O-CB 3.29Å; I85-R88 PolarHBondContact O-N 3.46Å; I85-W148 HydrophobicContact CD1-CH2 4.31Å; I85-W148 HydrophobicContact CG2-CE3 4.39Å; I85-W148 HydrophobicContact CG2-CH2 3.91Å; I85-W148 HydrophobicContact CG2-CZ3 3.47Å; I85-W148 VanDerWaalsContact CG2-CZ3 3.47Å
86L87.3Confident92.5Very high66 Ų6677.6 Ų77.635%0.34639%0.385SS..Iπ-helixtrans-73.6-31.7-172.7-58.1179.6000112.4Y78 A81 F82 R88 R89Y78-L86 HydrophobicContact CD1-CD1 4.24Å; Y78-L86 HydrophobicContact CD2-CD1 3.68Å; Y78-L86 HydrophobicContact CE1-CD1 3.86Å; Y78-L86 HydrophobicContact CE2-CD1 3.27Å; Y78-L86 HydrophobicContact CG-CD1 4.15Å; A81-L86 HydrophobicContact CB-CG 4.5Å; A81-L86 PolarHBondContact O-N 3.3Å; F82-L86 HydrophobicContact CB-CD1 4.18Å; F82-L86 HydrophobicContact CD2-CB 4.26Å; F82-L86 HydrophobicContact CD2-CD1 4.06Å; L86-R88 VanDerWaalsContact C-N 3.34Å; L86-R89 PolarHBondContact O-NH1 2.81Å
87Q89.4Confident92.4Very high112 Ų11275.2 Ų75.252%0.52338%0.38SS..THydrogen-bonded Turntrans-87.1-2.3174.8-68.7-175.4-3400113.3F82 R89F82-Q87 HydrophobicContact CE1-CG 4.35Å; F82-Q87 VanDerWaalsContact CE1-NE2 3.28Å; F82-Q87 HydrophobicContact CE2-CG 4.34Å; F82-Q87 HydrophobicContact CZ-CG 4.2Å; F82-Q87 VanDerWaalsContact CZ-NE2 3.35Å; F82-Q87 WeakPolarHBondContact O-CG 3.25Å; Q87-R89 PolarHBondContact O-N 2.69Å
88R93.5Very high92.2Very high104 Ų10473.7 Ų73.739%0.39237%0.374SS..  trans-57.1131.7177.9-176.2177.6175.781.8-2110G84 I85 L86 V90 Y118G84-R88 WeakPolarHBondContact O-CB 3.31Å; G84-R88 PolarHBondContact O-N 3.23Å; I85-R88 VanDerWaalsContact O-CB 3.27Å; I85-R88 WeakPolarHBondContact O-CB 3.29Å; I85-R88 PolarHBondContact O-N 3.46Å; L86-R88 VanDerWaalsContact C-N 3.34Å; R88-V90 HydrophobicContact CG-CG2 4.29Å; R88-Y118 HydrophobicContact CB-CD1 3.87Å; R88-Y118 HydrophobicContact CB-CE1 3.79Å; R88-Y118 HydrophobicContact CG-CD1 3.78Å; R88-Y118 HydrophobicContact CG-CE1 4.15Å; R88-Y118 HydrophobicContact CG-CG 4.47Å; R88-Y118 WeakPolarHBondContact O-CD1 3.27Å
89R95.9Very high91.7Very high115 Ų11574 Ų7443%0.43438%0.383SS..  trans-135.8129174.9-67.2-61-179.6-102.42.9107.8L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 2.81Å; Q87-R89 PolarHBondContact O-N 2.69Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.42Å
90V97.3Very high90.6Very high41 Ų4176 Ų7625%0.24839%0.385CS..BIsolated β-bridgetrans-131.3125.3173.9-172.50000106.9R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.29Å; V90-D116 WeakPolarHBondContact CG1-O 3.44Å; V90-F117 WeakPolarHBondContact O-CA 3.04Å; V90-Y118 PolarHBondContact N-O 2.86Å; V90-Y118 PolarHBondContact O-N 3.05Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; V90-H172 PolarHBondContact O-CE1 3.42Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; V90-S174 PolarHBondContact O-OG 2.87Å
91E98.4Very high89.1Confident116 Ų11674.3 Ų74.354%0.54238%0.375SS..PPolyproline II helixtrans-69.7141-179.2-63.7-173.9167.400111.6S174 L175E91-S174 VanDerWaalsContact CA-OG 3.25Å; E91-S174 WeakPolarHBondContact CA-OG 3.14Å; E91-S174 WeakPolarHBondContact CG-OG 3.43Å; E91-L175 HydrophobicContact CB-CD2 4.02Å; E91-L175 HydrophobicContact CG-CD2 3.74Å
92P98.6Very high87.5Confident9 Ų982.3 Ų82.36%0.05841%0.408CS..PPolyproline II helixtrans-71.7144.1175.925.7-30.4000112.3V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.32Å; P92-V94 HydrophobicContact CG-CG2 4.49Å; P92-V114 HydrophobicContact CB-CG1 3.38Å; P92-V114 HydrophobicContact CG-CG1 4.28Å; P92-T115 WeakPolarHBondContact CA-O 3.43Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.13Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.44Å; P92-V170 HydrophobicContact CG-CG1 4.02Å; P92-H172 HydrophobicContact CG-CB 4.3Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; P92-I179 HydrophobicContact CG-CD1 4.18Å
93T98.4Very high86.2Confident74 Ų7482.7 Ų82.745%0.45443%0.428SS..EExtended strand (participates in β ladder)trans-87.7126.1159.1-590000108.8V114 T115T93-V114 WeakPolarHBondContact O-CA 3.33Å; T93-T115 PolarHBondContact N-O 3.32Å; T93-T115 PolarHBondContact O-N 2.96Å; T93-T115 PolarHBondContact O-OG1 2.86Å
94V98.6Very high85.1Confident18 Ų1877 Ų7711%0.10941%0.413CS..EExtended strand (participates in β ladder)trans-116.8127.1-176.8-173.40000109.7P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.32Å; P92-V94 HydrophobicContact CG-CG2 4.49Å; V94-S113 WeakPolarHBondContact CA-O 3.18Å; V94-V114 HydrophobicContact CG2-CG1 4.27Å; V94-V114 HydrophobicContact CG2-CG2 4.47Å; V94-V170 HydrophobicContact CG1-CG2 4.03Å; V94-V170 HydrophobicContact CG2-CB 4.19Å; V94-V170 HydrophobicContact CG2-CG1 4.44Å; V94-V170 HydrophobicContact CG2-CG2 3.77Å; V94-I179 HydrophobicContact CB-CG2 4.02Å; V94-I179 HydrophobicContact CG2-CB 4.34Å; V94-I179 HydrophobicContact CG2-CD1 4.21Å; V94-I179 HydrophobicContact CG2-CG2 3.82Å; V94-V181 HydrophobicContact CB-CG2 3.87Å; V94-V181 HydrophobicContact CG1-CB 4.26Å; V94-V181 HydrophobicContact CG1-CG2 3.67Å
95T98.1Very high84Confident70 Ų7080.6 Ų80.643%0.42942%0.421SS..EExtended strand (participates in β ladder)trans-135.9144.1174.555.50000110.1C112 S113T95-C112 WeakPolarHBondContact O-CA 3.44Å; T95-S113 PolarHBondContact N-O 3.35Å; T95-S113 PolarHBondContact O-N 2.91Å
96I97.1Very high82.9Confident27 Ų2783.2 Ų83.214%0.13843%0.431CS..EExtended strand (participates in β ladder)trans-106.5132.9170-61.7174.4000108.3L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CB 4.48Å; I96-L110 HydrophobicContact CG2-CD2 4.14Å; I96-V111 WeakPolarHBondContact CA-O 3.12Å; I96-W126 HydrophobicContact CD1-CH2 3.78Å; I96-W126 HydrophobicContact CD1-CZ3 3.8Å; I96-W126 HydrophobicContact CG1-CH2 3.92Å; I96-W126 HydrophobicContact CG1-CZ3 4.44Å; I96-W126 HydrophobicContact CG2-CH2 3.87Å; I96-C168 HydrophobicContact CD1-CB 3.73Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; I96-V181 HydrophobicContact CD1-CB 4.09Å; I96-V181 HydrophobicContact CD1-CG1 3.97Å; I96-V181 WeakPolarHBondContact CD1-O 3.44Å; I96-V181 HydrophobicContact CG1-CB 4.3Å; I96-V181 HydrophobicContact CG1-CG1 4Å; I96-W183 HydrophobicContact CB-CB 4.23Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.64Å; I96-W183 HydrophobicContact CG2-CG 3.96Å
97S93.7Very high81.8Confident50 Ų5084.2 Ų84.235%0.3543%0.434SS..EExtended strand (participates in β ladder)trans-136.8139173.658.70000110.6V111S97-V111 PolarHBondContact N-O 3.27Å; S97-V111 PolarHBondContact O-N 3.38Å
98P91.9Very high81.4Confident52 Ų5280.1 Ų80.134%0.33842%0.416SS..EExtended strand (participates in β ladder)trans-74136.1170.331.7-33.7000109.5H107 L110P98-H107 HydrophobicContact CB-CB 3.92Å; P98-L110 HydrophobicContact CB-CD2 4.23Å
99S83.1Confident81.2Confident48 Ų4876.7 Ų76.734%0.33641%0.405SS..EExtended strand (participates in β ladder)trans-109.3153.2171.9-176.90000110.3H107 L109S99-H107 WeakPolarHBondContact O-CA 3.39Å; S99-H107 PolarHBondContact O-ND1 3.23Å; S99-L109 PolarHBondContact N-O 2.78Å
100R70Confident81.1Confident159 Ų15971.2 Ų71.260%0.639%0.385SS*.  trans-104.8123.7-178.8-173.7-176.9-101.8-174.7-6.8108.7
101T59.3Low81.1Confident56 Ų5670 Ų7034%0.34438%0.377SS..  trans-89.2124.1165.733.80000109.1A103 L104T101-A103 PolarHBondContact O-N 3.22Å; T101-L104 PolarHBondContact O-N 3.43Å
102E57.3Low81.1Confident192 Ų19264.4 Ų64.490%0.89735%0.351SS*.THydrogen-bonded Turntrans-54.8-27.6-175.4-72-176.915800113.3L104E102-L104 PolarHBondContact O-N 2.96Å
103A58.3Low81.1Confident95 Ų9565 Ų6579%0.78536%0.355SS*.THydrogen-bonded Turntrans-71-25-17700000114.9T101T101-A103 PolarHBondContact O-N 3.22Å
104L56.5Low81.1Confident94 Ų9461.5 Ų61.549%0.49233%0.334SS..THydrogen-bonded Turntrans-122.1-5.6-165.7-73.9158.9000114.5T101 E102 H106 N108T101-L104 PolarHBondContact O-N 3.43Å; E102-L104 PolarHBondContact O-N 2.96Å; L104-H106 PolarHBondContact O-CD2 2.93Å; L104-H106 PolarHBondContact O-N 2.84Å; L104-N108 WeakPolarHBondContact CD1-ND2 3.45Å
105N57.1Low81.1Confident121 Ų12162.1 Ų62.165%0.64734%0.337SS*.SBendtrans50.910.3-176.4-86-27.2000115.4
106H60.7Low81.1Confident128 Ų12862.4 Ų62.459%0.59334%0.336SS*.SBendtrans-120.4154.4178.7-68.7-65.1000110.3L104 N108L104-H106 PolarHBondContact O-CD2 2.93Å; L104-H106 PolarHBondContact O-N 2.84Å; H106-N108 VanDerWaalsContact C-N 3.33Å; H106-N108 VanDerWaalsContact CB-OD1 3.27Å; H106-N108 WeakPolarHBondContact CB-OD1 3.36Å; H106-N108 PolarHBondContact O-N 2.93Å
107H63.9Low81.1Confident88 Ų8861.1 Ų61.141%0.40733%0.33SS..  trans-78.783.6174.4-66.7-70.9000109.5P98 S99 L109 M158P98-H107 HydrophobicContact CB-CB 3.92Å; S99-H107 WeakPolarHBondContact O-CA 3.39Å; S99-H107 PolarHBondContact O-ND1 3.23Å; H107-L109 VanDerWaalsContact C-N 3.32Å; H107-M158 WeakPolarHBondContact O-CE 3.25Å
108N81.4Confident81.3Confident25 Ų2560.4 Ų60.413%0.13432%0.32CS..  trans-94.46.7-179.8-65.95.8000112.5L104 H106 E157 M158L104-N108 WeakPolarHBondContact CD1-ND2 3.45Å; H106-N108 VanDerWaalsContact C-N 3.33Å; H106-N108 VanDerWaalsContact CB-OD1 3.27Å; H106-N108 WeakPolarHBondContact CB-OD1 3.36Å; H106-N108 PolarHBondContact O-N 2.93Å; N108-E157 CarbonylContact O-C 3.59Å; N108-E157 WeakPolarHBondContact O-CA 3.47Å; N108-M158 WeakPolarHBondContact CA-O 3.45Å; N108-M158 PolarHBondContact O-N 3.15Å
109L89.9Confident81.5Confident33 Ų3358.9 Ų58.917%0.17331%0.31CS..EExtended strand (participates in β ladder)trans-133.5125.5-179.5-161.577.9000109.4S99 H107 V111 M155 L156 E157S99-L109 PolarHBondContact N-O 2.78Å; H107-L109 VanDerWaalsContact C-N 3.32Å; L109-V111 HydrophobicContact CD2-CG2 4.16Å; L109-V111 HydrophobicContact CG-CG2 4.49Å; L109-M155 HydrophobicContact CD1-CB 3.99Å; L109-M155 HydrophobicContact CD2-CB 4.05Å; L109-M155 HydrophobicContact CD2-CG 4.15Å; L109-M155 HydrophobicContact CD2-SD 4.1Å; L109-M155 HydrophobicContact CG-CB 4.08Å; L109-L156 WeakPolarHBondContact CA-O 3.17Å; L109-E157 HydrophobicContact CD1-CB 4.37Å
110L94.1Very high82.2Confident0 Ų057.3 Ų57.30%030%0.302CS..EExtended strand (participates in β ladder)trans-98.3135163.9-69.9174.9000108.9I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CB 4.48Å; I96-L110 HydrophobicContact CG2-CD2 4.14Å; P98-L110 HydrophobicContact CB-CD2 4.23Å; L110-W126 HydrophobicContact CB-CH2 3.75Å; L110-W126 HydrophobicContact CB-CZ2 3.96Å; L110-W126 HydrophobicContact CB-CZ3 4.48Å; L110-W126 HydrophobicContact CD1-CH2 4.38Å; L110-W126 HydrophobicContact CD1-CZ3 4.38Å; L110-M155 CarbonylContact O-C 3.56Å; L110-M155 VanDerWaalsContact O-CA 3.23Å; L110-M155 WeakPolarHBondContact O-CA 3.47Å; L110-L156 PolarHBondContact N-O 3.4Å; L110-L156 PolarHBondContact O-N 2.95Å; L110-M158 HydrophobicContact CD1-CE 3.97Å; L110-M158 HydrophobicContact CD1-CG 4.24Å; L110-M158 HydrophobicContact CD2-CE 3.88Å; L110-M158 HydrophobicContact CG-CE 3.63Å; L110-M158 HydrophobicContact CG-CG 4.07Å; L110-Y166 HydrophobicContact CD1-CD1 3.9Å; L110-Y166 HydrophobicContact CD1-CD2 3.85Å; L110-Y166 HydrophobicContact CD1-CG 3.48Å; L110-Y166 VanDerWaalsContact CD1-CG 3.48Å; L110-W183 HydrophobicContact CD1-CD2 4.14Å; L110-W183 HydrophobicContact CD1-CE3 3.69Å; L110-W183 HydrophobicContact CD1-CZ3 4.18Å; L110-W183 HydrophobicContact CD2-CD2 3.56Å; L110-W183 HydrophobicContact CD2-CE3 3.84Å; L110-W183 HydrophobicContact CD2-CG 3.95Å; L110-W183 HydrophobicContact CD2-CH2 4.36Å; L110-W183 HydrophobicContact CD2-CZ2 4.13Å; L110-W183 HydrophobicContact CD2-CZ3 4.22Å; L110-W183 HydrophobicContact CG-CE3 4.37Å
111V96.6Very high83.4Confident14 Ų1455.9 Ų55.99%0.08530%0.301CS..EExtended strand (participates in β ladder)trans-114.3115.8178.6-171.40000108.2I96 S97 L109 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.12Å; S97-V111 PolarHBondContact N-O 3.27Å; S97-V111 PolarHBondContact O-N 3.38Å; L109-V111 HydrophobicContact CD2-CG2 4.16Å; L109-V111 HydrophobicContact CG-CG2 4.49Å; V111-L153 HydrophobicContact CG1-CB 4.25Å; V111-L153 HydrophobicContact CG1-CD2 4.4Å; V111-M155 HydrophobicContact CB-CG 4.46Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.08Å
112C98.2Very high85.3Confident0 Ų055.1 Ų55.10%030%0.295CS..EExtended strand (participates in β ladder)trans-88.7105.5166.2-176.40000108.1T95 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.44Å; C112-W126 HydrophobicContact CB-CH2 4.08Å; C112-W126 HydrophobicContact CB-CZ2 3.47Å; C112-W126 VanDerWaalsContact CB-CZ2 3.47Å; C112-V154 PolarHBondContact N-O 2.93Å; C112-V154 PolarHBondContact O-N 3.15Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.35Å; C112-C168 WeakPolarHBondContact SG-CB 3.25Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.45Å
113S98.4Very high87.3Confident22 Ų2250.5 Ų50.515%0.15427%0.272CS..EExtended strand (participates in β ladder)trans-91.2112.5177.1-59.30000108.5V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.18Å; T95-S113 PolarHBondContact N-O 3.35Å; T95-S113 PolarHBondContact O-N 2.91Å; S113-L153 WeakPolarHBondContact OG-CD2 3.35Å
114V98.7Very high89.2Confident0 Ų047.3 Ų47.30%024%0.242CC..EExtended strand (participates in β ladder)trans-110.5117.4176-170.60000108.2P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.38Å; P92-V114 HydrophobicContact CG-CG1 4.28Å; T93-V114 WeakPolarHBondContact O-CA 3.33Å; V94-V114 HydrophobicContact CG2-CG1 4.27Å; V94-V114 HydrophobicContact CG2-CG2 4.47Å; V114-F117 HydrophobicContact CB-CE1 4.32Å; V114-F117 HydrophobicContact CG1-CD1 3.82Å; V114-F117 HydrophobicContact CG1-CE1 3.86Å; V114-I122 HydrophobicContact CG1-CD1 3.57Å; V114-V124 HydrophobicContact CG2-CG1 4.32Å; V114-V124 HydrophobicContact CG2-CG2 3.96Å; V114-Q151 CarbonylContact O-C 3.5Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.39Å; V114-Q151 WeakPolarHBondContact O-CB 3.41Å; V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 HydrophobicContact CG2-CG2 4.45Å; V114-I152 PolarHBondContact N-O 3.09Å; V114-I152 PolarHBondContact O-N 3.43Å; V114-V170 HydrophobicContact CG1-CG1 4.21Å; V114-V170 HydrophobicContact CG2-CG2 3.85Å
115T98.6Very high91.2Very high30 Ų3045.2 Ų45.218%0.18423%0.228CC..EExtended strand (participates in β ladder)trans-132.4162.2-166.148.20000112P92 T93 F117 Q151P92-T115 WeakPolarHBondContact CA-O 3.43Å; T93-T115 PolarHBondContact N-O 3.32Å; T93-T115 PolarHBondContact O-N 2.96Å; T93-T115 PolarHBondContact O-OG1 2.86Å; T115-F117 VanDerWaalsContact C-N 3.29Å; T115-F117 PolarHBondContact O-N 3.47Å; T115-Q151 HydrophobicContact CG2-CB 3.98Å
116D97.9Very high93.2Very high76 Ų7639.5 Ų39.541%0.40620%0.197SC..EExtended strand (participates in β ladder)trans58.928.3169.9-52.9-34.1000116.2V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.44Å; D116-F150 PolarHBondContact N-O 3.39Å; D116-F150 VanDerWaalsContact N-O 3.17Å
117F98.4Very high94.9Very high0 Ų035 Ų350%018%0.176CC..EExtended strand (participates in β ladder)trans-103158.3-17765.3-89.8000114.2V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.04Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.13Å; P92-F117 HydrophobicContact CB-CG 4.23Å; P92-F117 HydrophobicContact CG-CB 4.44Å; V114-F117 HydrophobicContact CB-CE1 4.32Å; V114-F117 HydrophobicContact CG1-CD1 3.82Å; V114-F117 HydrophobicContact CG1-CE1 3.86Å; T115-F117 VanDerWaalsContact C-N 3.29Å; T115-F117 PolarHBondContact O-N 3.47Å; F117-P119 WeakPolarHBondContact CD2-O 3.46Å; F117-I122 HydrophobicContact CD1-CD1 4.03Å; F117-I122 HydrophobicContact CD2-CD1 3.92Å; F117-I122 HydrophobicContact CE1-CD1 3.82Å; F117-I122 HydrophobicContact CE2-CB 3.85Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.42Å; F117-I122 HydrophobicContact CE2-CG2 3.88Å; F117-I122 HydrophobicContact CG-CD1 4.08Å; F117-I122 HydrophobicContact CZ-CB 4.19Å; F117-I122 HydrophobicContact CZ-CD1 3.68Å; F117-I122 HydrophobicContact CZ-CG2 3.82Å; F117-L142 HydrophobicContact CE2-CD1 4.05Å; F117-L142 HydrophobicContact CZ-CD1 3.65Å; F117-T149 CarbonylContact O-C 3.5Å; F117-T149 WeakPolarHBondContact O-CA 3.36Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 3Å; F117-F150 HydrophobicContact CD2-CB 4.13Å; F117-F150 HydrophobicContact CE1-CB 4.3Å; F117-F150 WeakPolarHBondContact CE1-O 3.3Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.08Å; F117-F150 PolarHBondContact O-N 2.94Å; F117-I152 HydrophobicContact CE1-CG2 4.07Å; F117-I152 HydrophobicContact CZ-CG2 4.02Å; F117-H172 AromaticContact CD2-CD2 3.84Å; F117-H172 AromaticContact CD2-NE2 3.67Å
118Y97.5Very high96.5Very high35 Ų3533.8 Ų33.814%0.13717%0.168CC..BIsolated β-bridgetrans-154.6138171.9-174.7-82.4000110.6R88 R89 V90 W148 F150 H172R88-Y118 HydrophobicContact CB-CD1 3.87Å; R88-Y118 HydrophobicContact CB-CE1 3.79Å; R88-Y118 HydrophobicContact CG-CD1 3.78Å; R88-Y118 HydrophobicContact CG-CE1 4.15Å; R88-Y118 HydrophobicContact CG-CG 4.47Å; R88-Y118 WeakPolarHBondContact O-CD1 3.27Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.42Å; V90-Y118 PolarHBondContact N-O 2.86Å; V90-Y118 PolarHBondContact O-N 3.05Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; Y118-W148 WeakPolarHBondContact CD2-O 3.47Å; Y118-W148 HydrophobicContact CE2-CE3 4.1Å; Y118-F150 AromaticContact CD2-CD2 3.97Å; Y118-F150 HydrophobicContact CD2-CD2 3.97Å; Y118-F150 AromaticContact CD2-CE2 3.57Å; Y118-F150 HydrophobicContact CD2-CE2 3.57Å; Y118-F150 AromaticContact CE2-CE2 3.83Å; Y118-F150 HydrophobicContact CE2-CE2 3.83Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.88Å
119P96.6Very high97.1Very high20 Ų2036.1 Ų36.113%0.1318%0.181CC..SBendcis-76.3175.14.733.4-38.7000113.3F117 Q121 H172F117-P119 WeakPolarHBondContact CD2-O 3.46Å; P119-Q121 HydrophobicContact CG-CB 4.4Å; P119-Q121 PolarHBondContact O-N 2.78Å; P119-Q121 VanDerWaalsContact O-N 3.13Å; P119-H172 PolarHBondContact O-NE2 3.34Å
120G96.8Very high97.3Very high16 Ų1641.4 Ų41.417%0.16521%0.209CC..SBendtrans-67.7-11.1-178.700000115.8I122 L142 F150G120-I122 PolarHBondContact O-N 3.46Å; G120-L142 WeakPolarHBondContact O-CD2 3.44Å; G120-F150 VanDerWaalsContact N-CE2 3.34Å
121Q96.3Very high97.4Very high128 Ų12848.4 Ų48.460%0.59824%0.242SC*.  trans-67.4114.2174.6159.6-165.8-11.700109.7P119 H172 P173P119-Q121 HydrophobicContact CG-CB 4.4Å; P119-Q121 PolarHBondContact O-N 2.78Å; P119-Q121 VanDerWaalsContact O-N 3.13Å; Q121-H172 PolarHBondContact O-CD2 2.94Å; Q121-P173 VanDerWaalsContact CD-CG 3.42Å; Q121-P173 HydrophobicContact CG-CG 3.98Å; Q121-P173 WeakPolarHBondContact O-CD 3.48Å
122I98.3Very high97.5Very high40 Ų4052.2 Ų52.221%0.20526%0.259CS..  trans-149.6152.8-179.1-164.2161.8000111.3V114 F117 G120 V124 I152 V170 H172V114-I122 HydrophobicContact CG1-CD1 3.57Å; F117-I122 HydrophobicContact CD1-CD1 4.03Å; F117-I122 HydrophobicContact CD2-CD1 3.92Å; F117-I122 HydrophobicContact CE1-CD1 3.82Å; F117-I122 HydrophobicContact CE2-CB 3.85Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.42Å; F117-I122 HydrophobicContact CE2-CG2 3.88Å; F117-I122 HydrophobicContact CG-CD1 4.08Å; F117-I122 HydrophobicContact CZ-CB 4.19Å; F117-I122 HydrophobicContact CZ-CD1 3.68Å; F117-I122 HydrophobicContact CZ-CG2 3.82Å; G120-I122 PolarHBondContact O-N 3.46Å; I122-V124 HydrophobicContact CD1-CG2 4.29Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; I122-I152 HydrophobicContact CG2-CG2 4.16Å; I122-V170 HydrophobicContact CD1-CG1 3.82Å; I122-V170 HydrophobicContact CG1-CG1 4.09Å; I122-H172 HydrophobicContact CD1-CB 4.43Å; I122-H172 HydrophobicContact CG1-CB 4.25Å
123K98.4Very high97.4Very high96 Ų9654.8 Ų54.842%0.41727%0.271SS..EExtended strand (participates in β ladder)trans-127.4122.8171.8-178.7-177.8173.3-153.70109.1V170 E171K123-V170 WeakPolarHBondContact O-CA 3.45Å; K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 PolarHBondContact N-O 2.83Å; K123-E171 IonicContact NZ-OE1 3.43Å; K123-E171 PolarHBondContact NZ-OE1 2.92Å; K123-E171 IonicContact NZ-OE2 3.37Å; K123-E171 PolarHBondContact O-N 2.03Å
124V98.6Very high97.3Very high27 Ų2758.8 Ų58.816%0.16429%0.294CS..EExtended strand (participates in β ladder)trans-125.1130.4-178-176.60000107.7V114 I122 I152 V154 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.32Å; V114-V124 HydrophobicContact CG2-CG2 3.96Å; I122-V124 HydrophobicContact CD1-CG2 4.29Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; V124-I152 HydrophobicContact CG2-CG2 4.27Å; V124-V154 HydrophobicContact CB-CB 4.48Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.85Å; V124-V154 HydrophobicContact CG1-CG1 4.26Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.27Å; V124-H169 CarbonylContact C-O 3.55Å; V124-H169 WeakPolarHBondContact CA-O 3.48Å; V124-V170 HydrophobicContact CG1-CG2 4.23Å; V124-V170 HydrophobicContact CG2-CG1 4.45Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å
125R98.5Very high97Very high50 Ų5062.1 Ų62.119%0.18932%0.322CS..EExtended strand (participates in β ladder)trans-133.8149.6-178.4-69.3179.2-70.9171.14.4110.4F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.41Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; R125-E132 WeakPolarHBondContact CD-OE1 3.37Å; R125-E132 IonicContact NH1-OE2 3.91Å; R125-E132 PolarHBondContact NH1-OE2 2.72Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 3.43Å; R125-H169 PolarHBondContact NH2-CD2 3.09Å; R125-H169 PolarHBondContact NH2-NE2 3.4Å; R125-H169 VanDerWaalsContact NH2-NE2 3.13Å; R125-H169 PolarHBondContact O-N 3.49Å; R125-E171 IonicContact CZ-OE1 3.76Å; R125-E171 VanDerWaalsContact CZ-OE1 3.24Å; R125-E171 IonicContact NE-OE1 2.64Å; R125-E171 IonicContact NH2-OE1 3.43Å; R125-E171 PolarHBondContact NH2-OE1 2.9Å
126W98.3Very high96.7Very high1 Ų162.4 Ų62.40%0.00433%0.33CS..EExtended strand (participates in β ladder)trans-101.1144.1171-82.8108.2000110.2I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.78Å; I96-W126 HydrophobicContact CD1-CZ3 3.8Å; I96-W126 HydrophobicContact CG1-CH2 3.92Å; I96-W126 HydrophobicContact CG1-CZ3 4.44Å; I96-W126 HydrophobicContact CG2-CH2 3.87Å; L110-W126 HydrophobicContact CB-CH2 3.75Å; L110-W126 HydrophobicContact CB-CZ2 3.96Å; L110-W126 HydrophobicContact CB-CZ3 4.48Å; L110-W126 HydrophobicContact CD1-CH2 4.38Å; L110-W126 HydrophobicContact CD1-CZ3 4.38Å; C112-W126 HydrophobicContact CB-CH2 4.08Å; C112-W126 HydrophobicContact CB-CZ2 3.47Å; C112-W126 VanDerWaalsContact CB-CZ2 3.47Å; W126-E132 WeakPolarHBondContact O-CA 3.44Å; W126-E133 HydrophobicContact CB-CB 4.24Å; W126-E133 PolarHBondContact O-N 2.64Å; W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; W126-V154 PolarHBondContact NE1-O 3.18Å; W126-V154 VanDerWaalsContact NE1-O 3.14Å; W126-L156 HydrophobicContact CB-CD2 4.18Å; W126-L156 HydrophobicContact CD2-CB 3.96Å; W126-L156 HydrophobicContact CD2-CD2 4.05Å; W126-L156 HydrophobicContact CE3-CD2 4.16Å; W126-L156 HydrophobicContact CG-CB 3.91Å; W126-L156 HydrophobicContact CG-CD2 4.09Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.41Å; W126-T167 CarbonylContact C-O 3.53Å; W126-T167 WeakPolarHBondContact CA-O 3.41Å; W126-C168 HydrophobicContact CE3-CB 4.33Å; W126-C168 HydrophobicContact CH2-CB 4.17Å; W126-C168 HydrophobicContact CZ3-CB 4.07Å
127F98Very high96.6Very high35 Ų3561.1 Ų61.115%0.15433%0.325CS..EExtended strand (participates in β ladder)trans-129.4146.8169.9-67.4-104.6000108.9R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.41Å; R125-F127 HydrophobicContact CB-CE2 3.77Å; F127-Q131 CarbonylContact C-O 3.55Å; F127-Q131 WeakPolarHBondContact CA-O 3.46Å; F127-E132 HydrophobicContact CD1-CB 4.01Å; F127-E132 HydrophobicContact CE1-CB 3.65Å; F127-E132 HydrophobicContact CE1-CG 4.26Å; F127-E132 HydrophobicContact CE2-CG 4.5Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.12Å; F127-Y166 CarbonylContact O-C 3.49Å; F127-Y166 WeakPolarHBondContact O-CA 3.35Å; F127-T167 PolarHBondContact N-O 3.34Å; F127-T167 PolarHBondContact O-N 3.18Å; F127-H169 HydrophobicContact CD2-CB 3.88Å; F127-H169 HydrophobicContact CE2-CB 3.64Å
128R96.2Very high96.5Very high61 Ų6165.4 Ų65.423%0.2335%0.351CS..EExtended strand (participates in β ladder)trans-125.3120.7168.3178.9-175.3177.5177.14.6107.6D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 2.76Å; R128-Q131 PolarHBondContact N-O 2.85Å; R128-Q131 PolarHBondContact O-N 2.93Å; R128-E133 HydrophobicContact CB-CG 3.55Å; R128-D164 IonicContact CZ-OD1 2.66Å; R128-D164 IonicContact CZ-OD2 3.01Å; R128-D164 VanDerWaalsContact NE-CG 3.34Å; R128-D164 IonicContact NE-OD1 2.95Å; R128-D164 PolarHBondContact NE-OD1 3.27Å; R128-D164 IonicContact NE-OD2 3.2Å; R128-D164 PolarHBondContact NE-OD2 2.73Å; R128-D164 IonicContact NH2-OD1 2.98Å; R128-D164 PolarHBondContact NH2-OD1 3.17Å; R128-D164 IonicContact NH2-OD2 2.74Å; R128-D164 PolarHBondContact NH2-OD2 3.13Å; R128-V165 WeakPolarHBondContact CA-O 3.37Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.17Å; R128-Y166 HydrophobicContact CG-CD1 4.29Å; R128-Y166 HydrophobicContact CG-CE1 3.92Å
129N95.2Very high96.5Very high75 Ų7567.2 Ų67.240%0.40137%0.369SS..THydrogen-bonded Turntrans49.249.5-179.1-52.2-36.2000111.8Q131 D164 V165N129-Q131 PolarHBondContact O-N 2.81Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; N129-D164 PolarHBondContact ND2-OD1 3.45Å; N129-D164 VanDerWaalsContact ND2-OD1 3.14Å; N129-D164 WeakPolarHBondContact OD1-CA 3.41Å; N129-V165 PolarHBondContact N-O 2.82Å; N129-V165 PolarHBondContact OD1-N 3.42Å
130D94.1Very high96.5Very high144 Ų14467.9 Ų67.977%0.7737%0.373SS*.THydrogen-bonded Turntrans64.36.2-177.5-56.8-48.8000116.9R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 2.76Å
131Q96.6Very high96.5Very high146 Ų14672.5 Ų72.568%0.68240%0.4SS*.EExtended strand (participates in β ladder)trans-101.6130.5173.8-61.3-168.7-7.100110.7F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.55Å; F127-Q131 WeakPolarHBondContact CA-O 3.46Å; R128-Q131 PolarHBondContact N-O 2.85Å; R128-Q131 PolarHBondContact O-N 2.93Å; N129-Q131 PolarHBondContact O-N 2.81Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; Q131-E133 PolarHBondContact O-N 3.06Å
132E97.5Very high96.6Very high95 Ų9569.4 Ų69.444%0.44439%0.387SS..EExtended strand (participates in β ladder)trans-65.5123.2-179.6-171.7169163.100110.5R125 W126 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3.37Å; R125-E132 IonicContact NH1-OE2 3.91Å; R125-E132 PolarHBondContact NH1-OE2 2.72Å; W126-E132 WeakPolarHBondContact O-CA 3.44Å; F127-E132 HydrophobicContact CD1-CB 4.01Å; F127-E132 HydrophobicContact CE1-CB 3.65Å; F127-E132 HydrophobicContact CE1-CG 4.26Å; F127-E132 HydrophobicContact CE2-CG 4.5Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.12Å; E132-T134 HydrophobicContact CG-CG2 4.44Å
133E95.8Very high96.6Very high54 Ų5470.4 Ų70.425%0.25239%0.392SS..EExtended strand (participates in β ladder)trans-98.6124.5178.1-72.1-68.3-179.900109.7W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.24Å; W126-E133 PolarHBondContact O-N 2.64Å; R128-E133 HydrophobicContact CB-CG 3.55Å; Q131-E133 PolarHBondContact O-N 3.06Å; E133-V137 WeakPolarHBondContact O-CG2 3.22Å; E133-L156 HydrophobicContact CB-CD1 4.24Å
134T96.1Very high96.6Very high106 Ų10675.2 Ų75.265%0.6541%0.408SS*.  trans-122.5-24.8178.752.50000112E132E132-T134 HydrophobicContact CG-CG2 4.44Å
135A93.9Very high96.5Very high70 Ų7076.6 Ų76.658%0.57941%0.414SS*.THydrogen-bonded Turntrans-71.1136173.900000110V137A135-V137 PolarHBondContact O-N 3.48Å
136G91.3Very high96.4Very high35 Ų3577.9 Ų77.936%0.36144%0.443SS..THydrogen-bonded Turntrans71.26.5-179.600000114.7E157G136-E157 PolarHBondContact O-N 3.38Å
137V96.3Very high96.3Very high49 Ų4982.1 Ų82.130%0.29747%0.465SS..EExtended strand (participates in β ladder)trans-85.5125.2175.2179.80000110.4W126 E133 A135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.25Å; W126-V137 HydrophobicContact CG-CG2 4.47Å; E133-V137 WeakPolarHBondContact O-CG2 3.22Å; A135-V137 PolarHBondContact O-N 3.48Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; V137-M155 CarbonylContact C-O 3.56Å; V137-M155 VanDerWaalsContact CA-O 3.28Å; V137-M155 WeakPolarHBondContact CA-O 3.45Å; V137-L156 HydrophobicContact CG2-CD1 3.66Å
138V95.8Very high96.1Very high91 Ų9187.4 Ų87.455%0.55249%0.485SS*.EExtended strand (participates in β ladder)trans-131.5138.1176.9-177.90000109.3M155V138-M155 HydrophobicContact CB-CE 4.37Å; V138-M155 HydrophobicContact CG1-CE 4.16Å; V138-M155 PolarHBondContact N-O 3.04Å; V138-M155 PolarHBondContact O-N 3.35Å
139S96.9Very high96.2Very high73 Ų7385.1 Ų85.151%0.5148%0.478SS..EExtended strand (participates in β ladder)trans-118.4150.1175.462.30000112.3L153S139-L153 WeakPolarHBondContact CA-O 3.35Å
140T97.1Very high96.3Very high33 Ų3382.8 Ų82.820%0.20246%0.464CS..PPolyproline II helixtrans-69.8155.3163.850.20000110.4L153 M155T140-L153 HydrophobicContact CG2-CB 3.95Å; T140-L153 HydrophobicContact CG2-CD1 4.36Å; T140-L153 HydrophobicContact CG2-CG 4.4Å; T140-L153 PolarHBondContact N-O 3.31Å; T140-L153 PolarHBondContact OG1-N 2.97Å; T140-L153 PolarHBondContact OG1-O 2.97Å; T140-M155 HydrophobicContact CG2-CE 4.37Å
141P97.7Very high96.5Very high113 Ų11378.6 Ų78.673%0.73444%0.44SS*.PPolyproline II helixtrans-56.2148.7161.5-20.232.4000109.9I143P141-I143 WeakPolarHBondContact O-CG1 3.24Å; P141-I143 PolarHBondContact O-N 3.2Å
142L97.8Very high96.6Very high64 Ų6472.6 Ų72.634%0.33541%0.412SS..PPolyproline II helixtrans-57.7122.1174.9-175.773.7000110.6F117 G120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.05Å; F117-L142 HydrophobicContact CZ-CD1 3.65Å; G120-L142 WeakPolarHBondContact O-CD2 3.44Å; L142-F150 HydrophobicContact CD1-CB 3.98Å; L142-F150 HydrophobicContact CD1-CD1 4.17Å; L142-F150 HydrophobicContact CD1-CG 4.4Å; L142-F150 HydrophobicContact CD2-CD1 3.52Å; L142-F150 HydrophobicContact CD2-CE1 3.75Å; L142-F150 HydrophobicContact CD2-CG 4.28Å; L142-F150 HydrophobicContact CG-CB 4.41Å; L142-F150 HydrophobicContact CG-CD1 3.68Å; L142-F150 HydrophobicContact CG-CE1 4.34Å; L142-F150 HydrophobicContact CG-CG 4.39Å; L142-I152 HydrophobicContact CD1-CB 4.39Å
143I98.2Very high96.7Very high61 Ų6170.6 Ų70.631%0.31340%0.404SS..EExtended strand (participates in β ladder)trans-94.7133.6-176.1-56173.5000109.1P141 F150 Q151P141-I143 WeakPolarHBondContact O-CG1 3.24Å; P141-I143 PolarHBondContact O-N 3.2Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.28Å; I143-F150 WeakPolarHBondContact O-CD1 3.29Å; I143-Q151 HydrophobicContact CB-CG 3.58Å; I143-Q151 WeakPolarHBondContact CB-O 3.29Å; I143-Q151 HydrophobicContact CD1-CG 4.08Å; I143-Q151 HydrophobicContact CG1-CG 4.31Å; I143-Q151 HydrophobicContact CG2-CG 3.87Å; I143-Q151 PolarHBondContact N-O 3.36Å; I143-Q151 PolarHBondContact O-N 2.62Å; I143-Q151 VanDerWaalsContact O-N 3.07Å
144R97.9Very high96.8Very high196 Ų19668.3 Ų68.374%0.7439%0.394SS*.EExtended strand (participates in β ladder)trans-97.7120.9172.7-81.5178.9-104.2-99-0.9109.5F150R144-F150 HydrophobicContact CG-CD1 3.71Å; R144-F150 HydrophobicContact CG-CE1 3.3Å; R144-F150 HydrophobicContact CG-CZ 4.15Å
145N97.3Very high96.8Very high57 Ų5765.3 Ų65.331%0.30537%0.373SS..  trans-79.9-19.4-176.2-67.3-16.3000113.3D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.26Å; N145-D147 WeakPolarHBondContact CB-OD1 3.26Å; N145-T149 WeakPolarHBondContact CB-OG1 3.03Å; N145-T149 PolarHBondContact N-O 3.37Å; N145-T149 VanDerWaalsContact N-O 3.16Å; N145-T149 PolarHBondContact ND2-OG1 3.07Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.32Å; N145-Q151 PolarHBondContact OD1-OE1 3.41Å
146G96.3Very high96.9Very high76 Ų7662.2 Ų62.278%0.78435%0.347SS*.SBendtrans89.7-1.8-17900000114.5
147D95.9Very high96.9Very high90 Ų9066.7 Ų66.748%0.48136%0.358SS..SBendtrans-115.222.4-179.267.2-8.7000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.26Å; N145-D147 WeakPolarHBondContact CB-OD1 3.26Å; D147-T149 VanDerWaalsContact C-N 3.3Å; D147-T149 WeakPolarHBondContact OD1-CB 3.43Å; D147-T149 PolarHBondContact OD1-N 3.29Å; D147-T149 PolarHBondContact OD1-OG1 3.04Å; D147-T149 PolarHBondContact OD2-OG1 2.91Å
148W94.5Very high96.5Very high146 Ų14664.8 Ų64.855%0.55335%0.346SS*.SBendtrans67.224.1-172.8-58.577.9000115I85 Y118I85-W148 HydrophobicContact CD1-CH2 4.31Å; I85-W148 HydrophobicContact CG2-CE3 4.39Å; I85-W148 HydrophobicContact CG2-CH2 3.91Å; I85-W148 HydrophobicContact CG2-CZ3 3.47Å; I85-W148 VanDerWaalsContact CG2-CZ3 3.47Å; Y118-W148 WeakPolarHBondContact CD2-O 3.47Å; Y118-W148 HydrophobicContact CE2-CE3 4.1Å
149T97.6Very high96Very high14 Ų1465.6 Ų65.69%0.08635%0.351CS..  trans-120.5164166.471.10000112F117 N145 D147F117-T149 CarbonylContact O-C 3.5Å; F117-T149 WeakPolarHBondContact O-CA 3.36Å; N145-T149 WeakPolarHBondContact CB-OG1 3.03Å; N145-T149 PolarHBondContact N-O 3.37Å; N145-T149 VanDerWaalsContact N-O 3.16Å; N145-T149 PolarHBondContact ND2-OG1 3.07Å; D147-T149 VanDerWaalsContact C-N 3.3Å; D147-T149 WeakPolarHBondContact OD1-CB 3.43Å; D147-T149 PolarHBondContact OD1-N 3.29Å; D147-T149 PolarHBondContact OD1-OG1 3.04Å; D147-T149 PolarHBondContact OD2-OG1 2.91Å
150F98.4Very high95.3Very high25 Ų2565.2 Ų65.211%0.1135%0.347CS..EExtended strand (participates in β ladder)trans-125.1160.1177-64.6-93.7000110.4D116 F117 Y118 G120 L142 I143 R144D116-F150 PolarHBondContact N-O 3.39Å; D116-F150 VanDerWaalsContact N-O 3.17Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 3Å; F117-F150 HydrophobicContact CD2-CB 4.13Å; F117-F150 HydrophobicContact CE1-CB 4.3Å; F117-F150 WeakPolarHBondContact CE1-O 3.3Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.82Å; F117-F150 PolarHBondContact N-O 3.08Å; F117-F150 PolarHBondContact O-N 2.94Å; Y118-F150 AromaticContact CD2-CD2 3.97Å; Y118-F150 HydrophobicContact CD2-CD2 3.97Å; Y118-F150 AromaticContact CD2-CE2 3.57Å; Y118-F150 HydrophobicContact CD2-CE2 3.57Å; Y118-F150 AromaticContact CE2-CE2 3.83Å; Y118-F150 HydrophobicContact CE2-CE2 3.83Å; G120-F150 VanDerWaalsContact N-CE2 3.34Å; L142-F150 HydrophobicContact CD1-CB 3.98Å; L142-F150 HydrophobicContact CD1-CD1 4.17Å; L142-F150 HydrophobicContact CD1-CG 4.4Å; L142-F150 HydrophobicContact CD2-CD1 3.52Å; L142-F150 HydrophobicContact CD2-CE1 3.75Å; L142-F150 HydrophobicContact CD2-CG 4.28Å; L142-F150 HydrophobicContact CG-CB 4.41Å; L142-F150 HydrophobicContact CG-CD1 3.68Å; L142-F150 HydrophobicContact CG-CE1 4.34Å; L142-F150 HydrophobicContact CG-CG 4.39Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.28Å; I143-F150 WeakPolarHBondContact O-CD1 3.29Å; R144-F150 HydrophobicContact CG-CD1 3.71Å; R144-F150 HydrophobicContact CG-CE1 3.3Å; R144-F150 HydrophobicContact CG-CZ 4.15Å
151Q98.4Very high94.8Very high57 Ų5769.9 Ų69.927%0.26637%0.367SS..EExtended strand (participates in β ladder)trans-141.9154169.364.5-174.831.700111.1V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.5Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.39Å; V114-Q151 WeakPolarHBondContact O-CB 3.41Å; T115-Q151 HydrophobicContact CG2-CB 3.98Å; I143-Q151 HydrophobicContact CB-CG 3.58Å; I143-Q151 WeakPolarHBondContact CB-O 3.29Å; I143-Q151 HydrophobicContact CD1-CG 4.08Å; I143-Q151 HydrophobicContact CG1-CG 4.31Å; I143-Q151 HydrophobicContact CG2-CG 3.87Å; I143-Q151 PolarHBondContact N-O 3.36Å; I143-Q151 PolarHBondContact O-N 2.62Å; I143-Q151 VanDerWaalsContact O-N 3.07Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.32Å; N145-Q151 PolarHBondContact OD1-OE1 3.41Å
152I98.6Very high94.3Very high20 Ų2077 Ų7710%0.10338%0.379CS..EExtended strand (participates in β ladder)trans-146.7137.8174.1-170.1169.8000109.4V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 HydrophobicContact CG2-CG2 4.45Å; V114-I152 PolarHBondContact N-O 3.09Å; V114-I152 PolarHBondContact O-N 3.43Å; F117-I152 HydrophobicContact CE1-CG2 4.07Å; F117-I152 HydrophobicContact CZ-CG2 4.02Å; I122-I152 HydrophobicContact CG2-CG2 4.16Å; V124-I152 HydrophobicContact CG2-CG2 4.27Å; L142-I152 HydrophobicContact CD1-CB 4.39Å; I152-V154 HydrophobicContact CD1-CG2 4.4Å; I152-V154 HydrophobicContact CG1-CG2 4.26Å
153L98.1Very high93.9Very high52 Ų5277 Ų7727%0.27240%0.395SS..EExtended strand (participates in β ladder)trans-103.8127.3170.6-52.6-179.7000108.8V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.25Å; V111-L153 HydrophobicContact CG1-CD2 4.4Å; S113-L153 WeakPolarHBondContact OG-CD2 3.35Å; S139-L153 WeakPolarHBondContact CA-O 3.35Å; T140-L153 HydrophobicContact CG2-CB 3.95Å; T140-L153 HydrophobicContact CG2-CD1 4.36Å; T140-L153 HydrophobicContact CG2-CG 4.4Å; T140-L153 PolarHBondContact N-O 3.31Å; T140-L153 PolarHBondContact OG1-N 2.97Å; T140-L153 PolarHBondContact OG1-O 2.97Å
154V98Very high93.6Very high7 Ų775.3 Ų75.34%0.04239%0.387CS..EExtended strand (participates in β ladder)trans-120114.3174.4-174.20000109C112 V124 W126 V137 I152C112-V154 PolarHBondContact N-O 2.93Å; C112-V154 PolarHBondContact O-N 3.15Å; V124-V154 HydrophobicContact CB-CB 4.48Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.85Å; V124-V154 HydrophobicContact CG1-CG1 4.26Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.27Å; W126-V154 PolarHBondContact NE1-O 3.18Å; W126-V154 VanDerWaalsContact NE1-O 3.14Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; I152-V154 HydrophobicContact CD1-CG2 4.4Å; I152-V154 HydrophobicContact CG1-CG2 4.26Å
155M96.3Very high93.5Very high43 Ų4368.7 Ų68.721%0.21237%0.368CS..EExtended strand (participates in β ladder)trans-106.3139.3-170.4-58.9164.6-76.600109.4L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD1-CB 3.99Å; L109-M155 HydrophobicContact CD2-CB 4.05Å; L109-M155 HydrophobicContact CD2-CG 4.15Å; L109-M155 HydrophobicContact CD2-SD 4.1Å; L109-M155 HydrophobicContact CG-CB 4.08Å; L110-M155 CarbonylContact O-C 3.56Å; L110-M155 VanDerWaalsContact O-CA 3.23Å; L110-M155 WeakPolarHBondContact O-CA 3.47Å; V111-M155 HydrophobicContact CB-CG 4.46Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.08Å; V137-M155 CarbonylContact C-O 3.56Å; V137-M155 VanDerWaalsContact CA-O 3.28Å; V137-M155 WeakPolarHBondContact CA-O 3.45Å; V138-M155 HydrophobicContact CB-CE 4.37Å; V138-M155 HydrophobicContact CG1-CE 4.16Å; V138-M155 PolarHBondContact N-O 3.04Å; V138-M155 PolarHBondContact O-N 3.35Å; T140-M155 HydrophobicContact CG2-CE 4.37Å
156L95.6Very high93.5Very high4 Ų466.1 Ų66.12%0.02135%0.354CS..EExtended strand (participates in β ladder)trans-119.9118.7174.9172.567.2000108.9L109 L110 W126 E133 V137 M158 Y166L109-L156 WeakPolarHBondContact CA-O 3.17Å; L110-L156 PolarHBondContact N-O 3.4Å; L110-L156 PolarHBondContact O-N 2.95Å; W126-L156 HydrophobicContact CB-CD2 4.18Å; W126-L156 HydrophobicContact CD2-CB 3.96Å; W126-L156 HydrophobicContact CD2-CD2 4.05Å; W126-L156 HydrophobicContact CE3-CD2 4.16Å; W126-L156 HydrophobicContact CG-CB 3.91Å; W126-L156 HydrophobicContact CG-CD2 4.09Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.41Å; E133-L156 HydrophobicContact CB-CD1 4.24Å; V137-L156 HydrophobicContact CG2-CD1 3.66Å; L156-M158 HydrophobicContact CG-CB 4.42Å; L156-Y166 HydrophobicContact CD2-CD1 3.62Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å
157E92.3Very high93.5Very high129 Ų12963 Ų6360%0.60332%0.32SS*.EExtended strand (participates in β ladder)trans-71.3126.5166.3-172.8172.3-164.500109.6N108 L109 G136N108-E157 CarbonylContact O-C 3.59Å; N108-E157 WeakPolarHBondContact O-CA 3.47Å; L109-E157 HydrophobicContact CD1-CB 4.37Å; G136-E157 PolarHBondContact O-N 3.38Å
158M87.7Confident93.7Very high10 Ų1058.8 Ų58.85%0.04930%0.297CS..  trans-143157.7-17463.880156.600112.6H107 N108 L110 L156 P160 Y166 W183H107-M158 WeakPolarHBondContact O-CE 3.25Å; N108-M158 WeakPolarHBondContact CA-O 3.45Å; N108-M158 PolarHBondContact O-N 3.15Å; L110-M158 HydrophobicContact CD1-CE 3.97Å; L110-M158 HydrophobicContact CD1-CG 4.24Å; L110-M158 HydrophobicContact CD2-CE 3.88Å; L110-M158 HydrophobicContact CG-CE 3.63Å; L110-M158 HydrophobicContact CG-CG 4.07Å; L156-M158 HydrophobicContact CG-CB 4.42Å; M158-P160 HydrophobicContact CE-CB 3.89Å; M158-P160 HydrophobicContact CE-CG 3.94Å; M158-P160 HydrophobicContact SD-CB 3.6Å; M158-P160 WeakPolarHBondContact SD-CD 3.5Å; M158-P160 HydrophobicContact SD-CG 3.59Å; M158-P160 VanDerWaalsContact SD-CG 3.59Å; M158-Y166 HydrophobicContact CB-CE1 3.91Å; M158-Y166 HydrophobicContact CG-CE1 4.39Å; M158-W183 HydrophobicContact CE-CH2 3.64Å; M158-W183 HydrophobicContact CE-CZ2 4.46Å; M158-W183 HydrophobicContact CE-CZ3 3.68Å
159T86.4Confident93.9Very high107 Ų10753.4 Ų53.466%0.65628%0.278SS*.  trans-12494.9171.1-54.30000106.8Q161T159-Q161 PolarHBondContact O-N 3.43Å
160P81.5Confident93.9Very high65 Ų6552.8 Ų52.842%0.42227%0.274SS..  trans-72130.7-163.426.4-26.4000110.1M158M158-P160 HydrophobicContact CE-CB 3.89Å; M158-P160 HydrophobicContact CE-CG 3.94Å; M158-P160 HydrophobicContact SD-CB 3.6Å; M158-P160 WeakPolarHBondContact SD-CD 3.5Å; M158-P160 HydrophobicContact SD-CG 3.59Å; M158-P160 VanDerWaalsContact SD-CG 3.59Å
161Q85.9Confident93.9Very high131 Ų13154.5 Ų54.561%0.61228%0.283SS*.  trans-106.7150.3169.9-58.9-173.11700109.8T159 G163 D164T159-Q161 PolarHBondContact O-N 3.43Å; Q161-G163 PolarHBondContact O-N 3.19Å; Q161-G163 VanDerWaalsContact O-N 3.14Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.46Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.08Å; Q161-D164 PolarHBondContact N-OD2 3.15Å; Q161-D164 WeakPolarHBondContact O-CB 3.46Å; Q161-D164 PolarHBondContact O-N 2.98Å; Q161-D164 VanDerWaalsContact O-N 3.08Å
162R86.8Confident93.9Very high262 Ų26252.3 Ų52.399%0.98927%0.272SS*.THydrogen-bonded Turntrans-61121.4178.4-176.6-178.2-116.5-170.7-2.2109.4
163G90.3Very high93.9Very high66 Ų6653.7 Ų53.768%0.6828%0.282SS*.THydrogen-bonded Turntrans97.7-3.7179.900000114.6Q161Q161-G163 PolarHBondContact O-N 3.19Å; Q161-G163 VanDerWaalsContact O-N 3.14Å
164D92.4Very high93.8Very high25 Ų2552.1 Ų52.113%0.13428%0.276CS..  trans-64.1139.3166.1-74.4-37000110.5R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 2.66Å; R128-D164 IonicContact CZ-OD2 3.01Å; R128-D164 VanDerWaalsContact NE-CG 3.34Å; R128-D164 IonicContact NE-OD1 2.95Å; R128-D164 PolarHBondContact NE-OD1 3.27Å; R128-D164 IonicContact NE-OD2 3.2Å; R128-D164 PolarHBondContact NE-OD2 2.73Å; R128-D164 IonicContact NH2-OD1 2.98Å; R128-D164 PolarHBondContact NH2-OD1 3.17Å; R128-D164 IonicContact NH2-OD2 2.74Å; R128-D164 PolarHBondContact NH2-OD2 3.13Å; N129-D164 PolarHBondContact ND2-OD1 3.45Å; N129-D164 VanDerWaalsContact ND2-OD1 3.14Å; N129-D164 WeakPolarHBondContact OD1-CA 3.41Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.46Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.08Å; Q161-D164 PolarHBondContact N-OD2 3.15Å; Q161-D164 WeakPolarHBondContact O-CB 3.46Å; Q161-D164 PolarHBondContact O-N 2.98Å; Q161-D164 VanDerWaalsContact O-N 3.08Å; D164-Y166 HydrophobicContact CB-CD2 4.17Å; D164-Y166 HydrophobicContact CB-CE2 3.47Å; D164-Y166 VanDerWaalsContact CB-CE2 3.47Å; D164-Y166 PolarHBondContact OD2-OH 2.91Å
165V95.4Very high93.8Very high57 Ų5753.1 Ų53.135%0.34528%0.281SS..  trans-117.6125.1167.8-179.50000108.1R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.37Å; N129-V165 PolarHBondContact N-O 2.82Å; N129-V165 PolarHBondContact OD1-N 3.42Å; V165-E182 HydrophobicContact CG1-CB 4.23Å; V165-E182 HydrophobicContact CG1-CG 4.17Å
166Y96.2Very high93.8Very high3 Ų360.9 Ų60.91%0.01232%0.316CS..EExtended strand (participates in β ladder)trans-107.8128.6178-65.9-93.5000110.1L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD1-CD1 3.9Å; L110-Y166 HydrophobicContact CD1-CD2 3.85Å; L110-Y166 HydrophobicContact CD1-CG 3.48Å; L110-Y166 VanDerWaalsContact CD1-CG 3.48Å; F127-Y166 CarbonylContact O-C 3.49Å; F127-Y166 WeakPolarHBondContact O-CA 3.35Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.17Å; R128-Y166 HydrophobicContact CG-CD1 4.29Å; R128-Y166 HydrophobicContact CG-CE1 3.92Å; L156-Y166 HydrophobicContact CD2-CD1 3.62Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å; M158-Y166 HydrophobicContact CB-CE1 3.91Å; M158-Y166 HydrophobicContact CG-CE1 4.39Å; D164-Y166 HydrophobicContact CB-CD2 4.17Å; D164-Y166 HydrophobicContact CB-CE2 3.47Å; D164-Y166 VanDerWaalsContact CB-CE2 3.47Å; D164-Y166 PolarHBondContact OD2-OH 2.91Å; Y166-E182 CarbonylContact O-C 3.55Å; Y166-E182 WeakPolarHBondContact O-CA 3.41Å; Y166-W183 AromaticContact CD2-CE3 3.77Å; Y166-W183 HydrophobicContact CD2-CE3 3.77Å; Y166-W183 AromaticContact CD2-CZ3 3.92Å; Y166-W183 HydrophobicContact CD2-CZ3 3.92Å; Y166-W183 HydrophobicContact CE2-CE3 4.49Å; Y166-W183 HydrophobicContact CE2-CZ3 4.18Å; Y166-W183 HydrophobicContact CG-CE3 4.49Å; Y166-W183 PolarHBondContact N-O 3.41Å; Y166-W183 PolarHBondContact O-N 2.95Å
167T98.2Very high93.9Very high11 Ų1164.7 Ų64.77%0.06734%0.343CS..EExtended strand (participates in β ladder)trans-121.1124.6-175.7-46.70000110.6W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.53Å; W126-T167 WeakPolarHBondContact CA-O 3.41Å; F127-T167 PolarHBondContact N-O 3.34Å; F127-T167 PolarHBondContact O-N 3.18Å; T167-T180 HydrophobicContact CG2-CG2 4.27Å; T167-V181 CarbonylContact C-O 3.58Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.22Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
168C98.4Very high94.2Very high0 Ų061.5 Ų61.50%033%0.334CS..EExtended strand (participates in β ladder)trans-90.1118.9165.9-175.70000109.5I96 C112 W126 T180 V181I96-C168 HydrophobicContact CD1-CB 3.73Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.35Å; C112-C168 WeakPolarHBondContact SG-CB 3.25Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.45Å; W126-C168 HydrophobicContact CE3-CB 4.33Å; W126-C168 HydrophobicContact CH2-CB 4.17Å; W126-C168 HydrophobicContact CZ3-CB 4.07Å; C168-T180 WeakPolarHBondContact O-CA 3.22Å; C168-V181 PolarHBondContact N-O 3.13Å; C168-V181 PolarHBondContact O-N 3.46Å
169H98.6Very high94.7Very high34 Ų3463.2 Ų63.216%0.15734%0.343CS..EExtended strand (participates in β ladder)trans-108.3121-178.9-174.6123.5000109.9V124 R125 F127 E171 P178 I179 T180V124-H169 CarbonylContact C-O 3.55Å; V124-H169 WeakPolarHBondContact CA-O 3.48Å; R125-H169 HydrophobicContact CB-CB 4.45Å; R125-H169 PolarHBondContact N-O 3.43Å; R125-H169 PolarHBondContact NH2-CD2 3.09Å; R125-H169 PolarHBondContact NH2-NE2 3.4Å; R125-H169 VanDerWaalsContact NH2-NE2 3.13Å; R125-H169 PolarHBondContact O-N 3.49Å; F127-H169 HydrophobicContact CD2-CB 3.88Å; F127-H169 HydrophobicContact CE2-CB 3.64Å; H169-E171 IonicContact NE2-OE1 3.14Å; H169-P178 VanDerWaalsContact NE2-CB 3.26Å; H169-P178 WeakPolarHBondContact NE2-CB 3.49Å; H169-I179 CarbonylContact C-O 3.48Å; H169-I179 WeakPolarHBondContact CA-O 3.47Å; H169-T180 HydrophobicContact CB-CG2 4.47Å
170V98.8Very high95.2Very high0 Ų062 Ų620%034%0.335CS..EExtended strand (participates in β ladder)trans-119.9117.6-175.7-178.20000110.6P92 V94 V114 I122 K123 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 4.02Å; V94-V170 HydrophobicContact CG1-CG2 4.03Å; V94-V170 HydrophobicContact CG2-CB 4.19Å; V94-V170 HydrophobicContact CG2-CG1 4.44Å; V94-V170 HydrophobicContact CG2-CG2 3.77Å; V114-V170 HydrophobicContact CG1-CG1 4.21Å; V114-V170 HydrophobicContact CG2-CG2 3.85Å; I122-V170 HydrophobicContact CD1-CG1 3.82Å; I122-V170 HydrophobicContact CG1-CG1 4.09Å; K123-V170 WeakPolarHBondContact O-CA 3.45Å; V124-V170 HydrophobicContact CG1-CG2 4.23Å; V124-V170 HydrophobicContact CG2-CG1 4.45Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å; V170-P178 VanDerWaalsContact O-CA 3.3Å; V170-P178 WeakPolarHBondContact O-CA 3.23Å; V170-P178 WeakPolarHBondContact O-CB 3.37Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 3.3Å; V170-I179 PolarHBondContact O-N 3.07Å
171E98.7Very high96Very high62 Ų6260.7 Ų60.729%0.2933%0.326SS..EExtended strand (participates in β ladder)trans-103.8128.7168.9-54.4172.3-138.500109.1K123 R125 H169 P178K123-E171 HydrophobicContact CB-CB 4.25Å; K123-E171 PolarHBondContact N-O 2.83Å; K123-E171 IonicContact NZ-OE1 3.43Å; K123-E171 PolarHBondContact NZ-OE1 2.92Å; K123-E171 IonicContact NZ-OE2 3.37Å; K123-E171 PolarHBondContact O-N 2.03Å; R125-E171 IonicContact CZ-OE1 3.76Å; R125-E171 VanDerWaalsContact CZ-OE1 3.24Å; R125-E171 IonicContact NE-OE1 2.64Å; R125-E171 IonicContact NH2-OE1 3.43Å; R125-E171 PolarHBondContact NH2-OE1 2.9Å; H169-E171 IonicContact NE2-OE1 3.14Å; E171-P178 HydrophobicContact CG-CB 4.22Å; E171-P178 HydrophobicContact CG-CG 4.1Å
172H98.6Very high96.5Very high11 Ų1160.9 Ų60.95%0.05133%0.327CS..  trans-148.5143.1179.8-179.5-101.4000110.5V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.42Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; P92-H172 HydrophobicContact CG-CB 4.3Å; F117-H172 AromaticContact CD2-CD2 3.84Å; F117-H172 AromaticContact CD2-NE2 3.67Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.88Å; P119-H172 PolarHBondContact O-NE2 3.34Å; Q121-H172 PolarHBondContact O-CD2 2.94Å; I122-H172 HydrophobicContact CD1-CB 4.43Å; I122-H172 HydrophobicContact CG1-CB 4.25Å; H172-S174 PolarHBondContact CE1-OG 3.12Å; H172-S174 VanDerWaalsContact ND1-CB 3.33Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.29Å; H172-S174 PolarHBondContact ND1-OG 3.27Å; H172-S174 PolarHBondContact O-N 3.08Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.46Å; H172-L175 PolarHBondContact O-N 2.98Å
173P97.1Very high96.8Very high48 Ų4854.5 Ų54.531%0.31230%0.303SS..THydrogen-bonded Turntrans-64-9.5-175.3-25.436.2000116.5Q121 L175Q121-P173 VanDerWaalsContact CD-CG 3.42Å; Q121-P173 HydrophobicContact CG-CG 3.98Å; Q121-P173 WeakPolarHBondContact O-CD 3.48Å; P173-L175 VanDerWaalsContact C-N 3.34Å
174S97.1Very high97.1Very high20 Ų2054 Ų5414%0.1428%0.284CS..THydrogen-bonded Turntrans-81.3-18.3172.170.40000112.8V90 E91 H172V90-S174 PolarHBondContact O-OG 2.87Å; E91-S174 VanDerWaalsContact CA-OG 3.25Å; E91-S174 WeakPolarHBondContact CA-OG 3.14Å; E91-S174 WeakPolarHBondContact CG-OG 3.43Å; H172-S174 PolarHBondContact CE1-OG 3.12Å; H172-S174 VanDerWaalsContact ND1-CB 3.33Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.29Å; H172-S174 PolarHBondContact ND1-OG 3.27Å; H172-S174 PolarHBondContact O-N 3.08Å
175L97.8Very high97.4Very high28 Ų2855.5 Ų55.515%0.14729%0.292CS..  trans-95139.1-171.2-61.4171.8000110.5E91 P92 H172 P173 S177 I179E91-L175 HydrophobicContact CB-CD2 4.02Å; E91-L175 HydrophobicContact CG-CD2 3.74Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.46Å; H172-L175 PolarHBondContact O-N 2.98Å; P173-L175 VanDerWaalsContact C-N 3.34Å; L175-S177 WeakPolarHBondContact CB-O 3.37Å; L175-I179 HydrophobicContact CD1-CB 4.5Å; L175-I179 HydrophobicContact CD1-CD1 3.87Å; L175-I179 HydrophobicContact CD1-CG1 3.86Å; L175-I179 HydrophobicContact CD2-CD1 3.79Å; L175-I179 HydrophobicContact CD2-CG1 4.1Å
176Q96.9Very high97.5Very high205 Ų20555.4 Ų55.496%0.95829%0.289SS*.SBendtrans-77.2-32.7171.2-63.7-178.317.500111.9
177S97.6Very high97.6Very high84 Ų8458.5 Ų58.559%0.58731%0.306SS*.SBendtrans-135.7149.5175.158.30000109.7L175L175-S177 WeakPolarHBondContact CB-O 3.37Å
178P97.9Very high97.5Very high62 Ų6261.4 Ų61.440%0.40332%0.321SS..  trans-58.6148.6178.1-21.433.1000112.6H169 V170 E171H169-P178 VanDerWaalsContact NE2-CB 3.26Å; H169-P178 WeakPolarHBondContact NE2-CB 3.49Å; V170-P178 VanDerWaalsContact O-CA 3.3Å; V170-P178 WeakPolarHBondContact O-CA 3.23Å; V170-P178 WeakPolarHBondContact O-CB 3.37Å; E171-P178 HydrophobicContact CG-CB 4.22Å; E171-P178 HydrophobicContact CG-CG 4.1Å
179I98.3Very high97.5Very high46 Ų4665.5 Ų65.524%0.23634%0.342CS..EExtended strand (participates in β ladder)trans-86.3133.5169.4-69.3169.3000108.4P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.18Å; V94-I179 HydrophobicContact CB-CG2 4.02Å; V94-I179 HydrophobicContact CG2-CB 4.34Å; V94-I179 HydrophobicContact CG2-CD1 4.21Å; V94-I179 HydrophobicContact CG2-CG2 3.82Å; H169-I179 CarbonylContact C-O 3.48Å; H169-I179 WeakPolarHBondContact CA-O 3.47Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 3.3Å; V170-I179 PolarHBondContact O-N 3.07Å; L175-I179 HydrophobicContact CD1-CB 4.5Å; L175-I179 HydrophobicContact CD1-CD1 3.87Å; L175-I179 HydrophobicContact CD1-CG1 3.86Å; L175-I179 HydrophobicContact CD2-CD1 3.79Å; L175-I179 HydrophobicContact CD2-CG1 4.1Å; I179-V181 HydrophobicContact CG2-CG2 3.94Å
180T97.8Very high97.4Very high82 Ų8267.8 Ų67.850%0.50336%0.355SS..EExtended strand (participates in β ladder)trans-123.1122.2171.551.70000109.2T167 C168 H169T167-T180 HydrophobicContact CG2-CG2 4.27Å; C168-T180 WeakPolarHBondContact O-CA 3.22Å; H169-T180 HydrophobicContact CB-CG2 4.47Å
181V97.9Very high97.3Very high38 Ų3873 Ų7323%0.2338%0.382CS..EExtended strand (participates in β ladder)trans-116.7132.6173.8-178.10000107.8V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.87Å; V94-V181 HydrophobicContact CG1-CB 4.26Å; V94-V181 HydrophobicContact CG1-CG2 3.67Å; I96-V181 HydrophobicContact CD1-CB 4.09Å; I96-V181 HydrophobicContact CD1-CG1 3.97Å; I96-V181 WeakPolarHBondContact CD1-O 3.44Å; I96-V181 HydrophobicContact CG1-CB 4.3Å; I96-V181 HydrophobicContact CG1-CG1 4Å; T167-V181 CarbonylContact C-O 3.58Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.22Å; C168-V181 PolarHBondContact N-O 3.13Å; C168-V181 PolarHBondContact O-N 3.46Å; I179-V181 HydrophobicContact CG2-CG2 3.94Å
182E96.8Very high97.2Very high135 Ų13573.9 Ų73.963%0.63139%0.39SS*.EExtended strand (participates in β ladder)trans-104.8151.2-179.9-65.7179.3175.900110.9V165 Y166 T167V165-E182 HydrophobicContact CG1-CB 4.23Å; V165-E182 HydrophobicContact CG1-CG 4.17Å; Y166-E182 CarbonylContact O-C 3.55Å; Y166-E182 WeakPolarHBondContact O-CA 3.41Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
183W92.6Very high97.1Very high128 Ų12879.6 Ų79.649%0.48542%0.421SS..  trans-1330170.6178.992.1000110.3I96 L110 M158 Y166I96-W183 HydrophobicContact CB-CB 4.23Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.64Å; I96-W183 HydrophobicContact CG2-CG 3.96Å; L110-W183 HydrophobicContact CD1-CD2 4.14Å; L110-W183 HydrophobicContact CD1-CE3 3.69Å; L110-W183 HydrophobicContact CD1-CZ3 4.18Å; L110-W183 HydrophobicContact CD2-CD2 3.56Å; L110-W183 HydrophobicContact CD2-CE3 3.84Å; L110-W183 HydrophobicContact CD2-CG 3.95Å; L110-W183 HydrophobicContact CD2-CH2 4.36Å; L110-W183 HydrophobicContact CD2-CZ2 4.13Å; L110-W183 HydrophobicContact CD2-CZ3 4.22Å; L110-W183 HydrophobicContact CG-CE3 4.37Å; M158-W183 HydrophobicContact CE-CH2 3.64Å; M158-W183 HydrophobicContact CE-CZ2 4.46Å; M158-W183 HydrophobicContact CE-CZ3 3.68Å; Y166-W183 AromaticContact CD2-CE3 3.77Å; Y166-W183 HydrophobicContact CD2-CE3 3.77Å; Y166-W183 AromaticContact CD2-CZ3 3.92Å; Y166-W183 HydrophobicContact CD2-CZ3 3.92Å; Y166-W183 HydrophobicContact CE2-CE3 4.49Å; Y166-W183 HydrophobicContact CE2-CZ3 4.18Å; Y166-W183 HydrophobicContact CG-CE3 4.49Å; Y166-W183 PolarHBondContact N-O 3.41Å; Y166-W183 PolarHBondContact O-N 2.95Å

Retrieved 183 of 183 residues in 103.5 ms (Link to these results)

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