A0A090KFZ1_HUMAN Loading...

HLA class II antigen

AlphaFold DB , UniProt , Accession A0A090KFZ1, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1D82.6Confident96.1Very high210 Ų21096.8 Ų96.8100%1.12349%0.485SS*.  0145.80-55.8-19.3000111.1
2F93.1Very high96.1Very high145 Ų14594.8 Ų94.864%0.63647%0.471SS*.  trans-129.4150.2173.968.2-91000110Y27 N28F2-Y27 HydrophobicContact CB-CE1 3.98Å; F2-Y27 WeakPolarHBondContact CB-OH 3.45Å; F2-Y27 AromaticContact CD2-CE2 3.93Å; F2-Y27 HydrophobicContact CD2-CE2 3.93Å; F2-Y27 AromaticContact CD2-CZ 3.79Å; F2-Y27 VanDerWaalsContact CD2-OH 3.27Å; F2-Y27 WeakPolarHBondContact CD2-OH 3.34Å; F2-Y27 AromaticContact CG-CZ 3.95Å; F2-Y27 WeakPolarHBondContact CG-OH 3.38Å; F2-N28 WeakPolarHBondContact CA-OD1 3.34Å
3V97.8Very high96Very high77 Ų7793.4 Ų93.447%0.46747%0.471SS..  trans-128.3132.7179.8-179.30000109.4Q5 Y27 N28V3-Q5 HydrophobicContact CG1-CG 4.04Å; V3-Y27 CarbonylContact O-C 3.5Å; V3-N28 PolarHBondContact N-OD1 2.91Å; V3-N28 PolarHBondContact O-N 2.93Å
4Y97.2Very high95.8Very high111 Ų11195.9 Ų95.944%0.43549%0.487SS..EExtended strand (participates in β ladder)trans-110.2136.6168.8-175.7-94.9000109.9F6 H25 Y27 Y32Y4-F6 HydrophobicContact CE1-CB 4.34Å; Y4-H25 AromaticContact CZ-ND1 4Å; Y4-H25 PolarHBondContact OH-ND1 2.94Å; Y4-Y27 HydrophobicContact CD2-CD2 4.18Å; Y4-Y32 AromaticContact CE2-CE1 3.78Å; Y4-Y32 HydrophobicContact CE2-CE1 3.78Å; Y4-Y32 PolarHBondContact OH-OH 2.84Å
5Q98.4Very high95.5Very high67 Ų6791.2 Ų91.231%0.31347%0.472SS..EExtended strand (participates in β ladder)trans-131.3136.4175.5-55.3168.968.500110V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 4.04Å; Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 2.78Å; Q5-I26 PolarHBondContact O-N 3.08Å; Q5-N28 PolarHBondContact NE2-O 3.24Å
6F97.9Very high95.4Very high112 Ų11288.3 Ų88.349%0.49146%0.459SS..EExtended strand (participates in β ladder)trans-112.5135.6165.8175.2-100.8000109Y4 T23 R24 H25Y4-F6 HydrophobicContact CE1-CB 4.34Å; F6-T23 HydrophobicContact CE2-CG2 4.39Å; F6-T23 HydrophobicContact CZ-CG2 4.08Å; F6-R24 WeakPolarHBondContact CA-O 3.5Å; F6-H25 AromaticContact CD2-CE1 3.43Å; F6-H25 VanDerWaalsContact CD2-CE1 3.43Å; F6-H25 WeakPolarHBondContact CD2-CE1 3.1Å; F6-H25 AromaticContact CD2-ND1 3.66Å; F6-H25 AromaticContact CD2-NE2 3.89Å; F6-H25 AromaticContact CE2-CE1 3.54Å; F6-H25 AromaticContact CE2-NE2 3.67Å
7K98.4Very high95.3Very high82 Ų8292.2 Ų92.236%0.35748%0.475SS..EExtended strand (participates in β ladder)trans-129.4115175.4-58.5-171.1177.3-170.20110.3M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.27Å; K7-M9 HydrophobicContact CB-SD 4.31Å; K7-T23 CarbonylContact O-C 3.54Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.41Å; K7-R24 HydrophobicContact CB-CB 4.31Å; K7-R24 PolarHBondContact N-O 3.48Å; K7-R24 PolarHBondContact O-N 2.93Å; K7-I26 HydrophobicContact CD-CD1 4.07Å; K7-I26 HydrophobicContact CG-CD1 4.33Å
8G97.7Very high95.4Very high49 Ų4996 Ų9651%0.50548%0.482SS..EExtended strand (participates in β ladder)trans-92.3104.6166.700000109.8
9M98.3Very high95.5Very high66 Ų6692 Ų9233%0.32546%0.462SS..EExtended strand (participates in β ladder)trans-104.9126.3-175.3-56.2-74.2-6700109.7K7 Y11 L21 V22K7-M9 HydrophobicContact CB-CG 4.27Å; K7-M9 HydrophobicContact CB-SD 4.31Å; M9-Y11 HydrophobicContact CB-CD2 4.48Å; M9-Y11 HydrophobicContact CB-CE2 3.66Å; M9-Y11 HydrophobicContact CE-CE1 4.4Å; M9-Y11 WeakPolarHBondContact CE-OH 3.47Å; M9-L21 CarbonylContact O-C 3.58Å; M9-L21 WeakPolarHBondContact O-CA 3.37Å; M9-V22 HydrophobicContact CB-CB 4.38Å; M9-V22 WeakPolarHBondContact CB-O 3.25Å; M9-V22 PolarHBondContact N-O 3.31Å; M9-V22 PolarHBondContact O-N 2.99Å
10C98Very high95.7Very high40 Ų4092 Ų9227%0.2746%0.456SS..EExtended strand (participates in β ladder)trans-112.3120.7172.5-59.60000109.4F12 C74C10-F12 HydrophobicContact CB-CD2 4.47Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CE2 3.47Å; C10-C74 HydrophobicContact CB-CB 3.56Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.42Å; C10-C74 WeakPolarHBondContact SG-CB 3.23Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.86Å
11Y97.6Very high95.8Very high106 Ų10687.8 Ų87.842%0.41644%0.435SS..EExtended strand (participates in β ladder)trans-105.2130.6176.5-57.2-89000109.2M9 M19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.48Å; M9-Y11 HydrophobicContact CB-CE2 3.66Å; M9-Y11 HydrophobicContact CE-CE1 4.4Å; M9-Y11 WeakPolarHBondContact CE-OH 3.47Å; Y11-M19 CarbonylContact O-C 3.56Å; Y11-M19 VanDerWaalsContact O-CA 3.29Å; Y11-M19 WeakPolarHBondContact O-CA 3.29Å; Y11-R20 PolarHBondContact N-O 3.43Å; Y11-R20 PolarHBondContact O-N 2.85Å; Y11-V22 HydrophobicContact CD2-CG2 4.25Å; Y11-V22 HydrophobicContact CE2-CB 4.13Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å
12F95.9Very high96.6Very high72 Ų7278 Ų7832%0.31638%0.383SS..EExtended strand (participates in β ladder)trans-118.7132.8-175-58.5-83.7000109.4C10 G15 M19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.47Å; C10-F12 HydrophobicContact CB-CE1 4.45Å; C10-F12 HydrophobicContact CB-CE2 3.5Å; C10-F12 VanDerWaalsContact CB-CE2 3.5Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CE2 3.47Å; F12-G15 WeakPolarHBondContact CB-O 3.48Å; F12-M19 HydrophobicContact CD1-CG 3.79Å; F12-M19 HydrophobicContact CD1-SD 3.97Å; F12-M19 HydrophobicContact CE1-CG 4.08Å; F12-M19 HydrophobicContact CE1-SD 3.74Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4.06Å; F12-C74 WeakPolarHBondContact CZ-O 3.37Å; F12-Y78 HydrophobicContact CB-CD2 4.28Å; F12-Y78 HydrophobicContact CB-CE2 4.16Å; F12-Y78 AromaticContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CE2 4.02Å; F12-Y78 HydrophobicContact CD1-CG 4.02Å; F12-Y78 HydrophobicContact CD2-CD2 4.01Å; F12-Y78 AromaticContact CE1-CD2 3.58Å; F12-Y78 HydrophobicContact CE1-CD2 3.58Å; F12-Y78 AromaticContact CE1-CG 3.87Å; F12-Y78 HydrophobicContact CE1-CG 3.87Å; F12-Y78 HydrophobicContact CE2-CD2 4.17Å; F12-Y78 AromaticContact CG-CD2 3.61Å; F12-Y78 HydrophobicContact CG-CD2 3.61Å; F12-Y78 HydrophobicContact CG-CE2 4Å; F12-Y78 AromaticContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CG 4.35Å
13T95.3Very high96.8Very high77 Ų7771.1 Ų71.147%0.47235%0.353SS..EExtended strand (participates in β ladder)trans-132.3131.9173.9-55.70000108.3G15 R18T13-G15 VanDerWaalsContact C-N 3.32Å; T13-G15 PolarHBondContact O-N 3.33Å; T13-R18 PolarHBondContact N-O 2.92Å; T13-R18 PolarHBondContact O-N 3.13Å
14N93.1Very high96.8Very high129 Ų12971.1 Ų71.169%0.6934%0.344SS*.THydrogen-bonded Turntrans50.451.4-172.3-61.8-12000112.2T16 E17N14-T16 PolarHBondContact O-N 3.05Å; N14-E17 HydrophobicContact CB-CB 4.16Å; N14-E17 WeakPolarHBondContact CB-OE2 3.49Å; N14-E17 PolarHBondContact ND2-OE2 3.19Å; N14-E17 WeakPolarHBondContact O-CB 3.39Å; N14-E17 PolarHBondContact O-N 3.36Å
15G91Very high96.9Very high25 Ų2566.6 Ų66.626%0.25833%0.327SS..THydrogen-bonded Turntrans69.6-122.1-173.500000111.8F12 T13 Y78F12-G15 WeakPolarHBondContact CB-O 3.48Å; T13-G15 VanDerWaalsContact C-N 3.32Å; T13-G15 PolarHBondContact O-N 3.33Å; G15-Y78 WeakPolarHBondContact CA-OH 3.38Å
16T94.6Very high96.9Very high44 Ų4463.9 Ų63.927%0.2732%0.315SS..THydrogen-bonded Turntrans-103.110.5-179.359.10000113.3N14 M19 R75 Y78N14-T16 PolarHBondContact O-N 3.05Å; T16-M19 HydrophobicContact CG2-SD 3.97Å; T16-R75 HydrophobicContact CG2-CG 4.43Å; T16-Y78 HydrophobicContact CG2-CD1 3.32Å; T16-Y78 HydrophobicContact CG2-CD2 4.36Å; T16-Y78 HydrophobicContact CG2-CE1 3.68Å; T16-Y78 HydrophobicContact CG2-CG 3.73Å
17E94Very high96.9Very high155 Ų15563.5 Ų63.572%0.72431%0.311SS*.THydrogen-bonded Turntrans-62-48.2176.7-175.2-175-178.300110.9N14N14-E17 HydrophobicContact CB-CB 4.16Å; N14-E17 WeakPolarHBondContact CB-OE2 3.49Å; N14-E17 PolarHBondContact ND2-OE2 3.19Å; N14-E17 WeakPolarHBondContact O-CB 3.39Å; N14-E17 PolarHBondContact O-N 3.36Å
18R96.6Very high96.8Very high161 Ų16163 Ų6361%0.60831%0.312SS*.EExtended strand (participates in β ladder)trans-124.4119.2172.2-175.1177.6-179.1178.80.5109.9T13T13-R18 PolarHBondContact N-O 2.92Å; T13-R18 PolarHBondContact O-N 3.13Å
19M97.6Very high96.7Very high20 Ų2072.2 Ų72.210%0.09933%0.332CS..EExtended strand (participates in β ladder)trans-122.8145.1176.1-59.6-176-53.300110Y11 F12 T16 L70 R75Y11-M19 CarbonylContact O-C 3.56Å; Y11-M19 VanDerWaalsContact O-CA 3.29Å; Y11-M19 WeakPolarHBondContact O-CA 3.29Å; F12-M19 HydrophobicContact CD1-CG 3.79Å; F12-M19 HydrophobicContact CD1-SD 3.97Å; F12-M19 HydrophobicContact CE1-CG 4.08Å; F12-M19 HydrophobicContact CE1-SD 3.74Å; T16-M19 HydrophobicContact CG2-SD 3.97Å; M19-L70 HydrophobicContact CB-CD1 3.76Å; M19-L70 HydrophobicContact CB-CG 4.49Å; M19-L70 HydrophobicContact CE-CD1 4.49Å; M19-L70 HydrophobicContact CE-CG 4.27Å; M19-R75 HydrophobicContact CE-CB 3.88Å; M19-R75 HydrophobicContact CE-CG 4.36Å; M19-R75 VanDerWaalsContact CE-CZ 3.42Å; M19-R75 HydrophobicContact SD-CB 4.03Å; M19-R75 HydrophobicContact SD-CG 4.41Å
20R98.3Very high96.7Very high92 Ų9273.9 Ų73.935%0.34734%0.339SS..EExtended strand (participates in β ladder)trans-133.6126.4173-179.5-178.4173-165.62109.8Y11 V22 D36 S37 D38Y11-R20 PolarHBondContact N-O 3.43Å; Y11-R20 PolarHBondContact O-N 2.85Å; R20-V22 HydrophobicContact CG-CG2 4.13Å; R20-D36 IonicContact CZ-OD1 3.34Å; R20-D36 IonicContact CZ-OD2 2.68Å; R20-D36 IonicContact NE-OD1 2.93Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 3.37Å; R20-D36 IonicContact NH2-OD2 3.6Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; R20-S37 WeakPolarHBondContact CA-OG 3.39Å; R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 IonicContact NE-OD2 3.31Å
21L98.6Very high96.7Very high3 Ų372.8 Ų72.82%0.01633%0.33CS..EExtended strand (participates in β ladder)trans-97.7130.7173.1170.767.7000109M9 T23 F35 S37 T66 E69 L70M9-L21 CarbonylContact O-C 3.58Å; M9-L21 WeakPolarHBondContact O-CA 3.37Å; L21-T23 HydrophobicContact CD1-CG2 4.26Å; L21-T23 HydrophobicContact CG-CG2 4.4Å; L21-F35 HydrophobicContact CD2-CE1 4.46Å; L21-S37 PolarHBondContact N-OG 2.87Å; L21-S37 PolarHBondContact O-N 2.84Å; L21-S37 PolarHBondContact O-OG 3.28Å; L21-T66 WeakPolarHBondContact CD2-O 3.45Å; L21-E69 HydrophobicContact CD2-CB 3.47Å; L21-E69 VanDerWaalsContact CD2-CB 3.47Å; L21-L70 HydrophobicContact CB-CD1 3.86Å
22V98.6Very high96.8Very high6 Ų669 Ų694%0.03632%0.315CS..EExtended strand (participates in β ladder)trans-130.6115.1170.8-175.60000109.1M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.38Å; M9-V22 WeakPolarHBondContact CB-O 3.25Å; M9-V22 PolarHBondContact N-O 3.31Å; M9-V22 PolarHBondContact O-N 2.99Å; Y11-V22 HydrophobicContact CD2-CG2 4.25Å; Y11-V22 HydrophobicContact CE2-CB 4.13Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å; R20-V22 HydrophobicContact CG-CG2 4.13Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 VanDerWaalsContact CA-O 3.26Å; V22-F35 WeakPolarHBondContact CA-O 3.44Å
23T98.3Very high96.9Very high0 Ų065.6 Ų65.60%030%0.3CS..EExtended strand (participates in β ladder)trans-94.5134.5169.374.90000109.1F6 K7 L21 R34 F35 T66F6-T23 HydrophobicContact CE2-CG2 4.39Å; F6-T23 HydrophobicContact CZ-CG2 4.08Å; K7-T23 CarbonylContact O-C 3.54Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.41Å; L21-T23 HydrophobicContact CD1-CG2 4.26Å; L21-T23 HydrophobicContact CG-CG2 4.4Å; T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.04Å; T23-R34 WeakPolarHBondContact O-CB 3.31Å; T23-F35 PolarHBondContact N-O 2.84Å; T23-F35 PolarHBondContact O-N 3.11Å; T23-F35 VanDerWaalsContact OG1-CB 3.27Å; T23-F35 WeakPolarHBondContact OG1-CB 3.11Å; T23-F35 PolarHBondContact OG1-N 2.86Å; T23-T66 HydrophobicContact CG2-CG2 4.2Å
24R98.6Very high97Very high76 Ų7665.7 Ų65.729%0.28729%0.291SS..EExtended strand (participates in β ladder)trans-125.3128.4-178.3-55.4175.467.2-169.8-1.7109.5F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.5Å; K7-R24 HydrophobicContact CB-CB 4.31Å; K7-R24 PolarHBondContact N-O 3.48Å; K7-R24 PolarHBondContact O-N 2.93Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; R24-I26 HydrophobicContact CB-CD1 4.3Å; R24-I26 HydrophobicContact CB-CG1 4.4Å; R24-E31 HydrophobicContact CB-CG 4.34Å; R24-E31 WeakPolarHBondContact CG-OE1 3.28Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 IonicContact NE-OE1 3.63Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.4Å; R24-E31 PolarHBondContact NE-OE2 2.79Å; R24-E31 IonicContact NH2-OE2 3.06Å; R24-E31 PolarHBondContact NH2-OE2 3.22Å
25H98.3Very high97.3Very high16 Ų1659.5 Ų59.57%0.07426%0.259CS..EExtended strand (participates in β ladder)trans-107.7122.1173.3-59.7-96000109.1Y4 F6 E31 Y32 A33 Y42 W56Y4-H25 AromaticContact CZ-ND1 4Å; Y4-H25 PolarHBondContact OH-ND1 2.94Å; F6-H25 AromaticContact CD2-CE1 3.43Å; F6-H25 VanDerWaalsContact CD2-CE1 3.43Å; F6-H25 WeakPolarHBondContact CD2-CE1 3.1Å; F6-H25 AromaticContact CD2-ND1 3.66Å; F6-H25 AromaticContact CD2-NE2 3.89Å; F6-H25 AromaticContact CE2-CE1 3.54Å; F6-H25 AromaticContact CE2-NE2 3.67Å; H25-E31 WeakPolarHBondContact O-CA 3.49Å; H25-Y32 HydrophobicContact CB-CD1 4.24Å; H25-Y32 HydrophobicContact CB-CE1 3.51Å; H25-Y32 HydrophobicContact CB-CE2 4.14Å; H25-Y32 VanDerWaalsContact CB-CZ 3.48Å; H25-Y32 VanDerWaalsContact O-CD1 3.28Å; H25-Y32 WeakPolarHBondContact O-CD1 3.01Å; H25-Y32 PolarHBondContact O-N 2.86Å; H25-A33 PolarHBondContact N-O 2.92Å; H25-Y42 AromaticContact NE2-CE1 3.9Å; H25-W56 HydrophobicContact CB-CH2 4.41Å; H25-W56 AromaticContact CD2-CH2 3.75Å; H25-W56 AromaticContact CD2-CZ3 3.72Å; H25-W56 AromaticContact CE1-CH2 3.78Å; H25-W56 AromaticContact CG-CH2 3.74Å; H25-W56 AromaticContact ND1-CH2 3.77Å; H25-W56 AromaticContact NE2-CH2 3.8Å; H25-W56 AromaticContact NE2-CZ3 3.85Å
26I98.6Very high97.7Very high11 Ų1159 Ų596%0.05625%0.25CC..EExtended strand (participates in β ladder)trans-130.7126.3-168.1-56.9161.1000109Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 2.78Å; Q5-I26 PolarHBondContact O-N 3.08Å; K7-I26 HydrophobicContact CD-CD1 4.07Å; K7-I26 HydrophobicContact CG-CD1 4.33Å; R24-I26 HydrophobicContact CB-CD1 4.3Å; R24-I26 HydrophobicContact CB-CG1 4.4Å; I26-E30 WeakPolarHBondContact CA-O 3.49Å; I26-E31 HydrophobicContact CG1-CB 3.93Å; I26-E31 HydrophobicContact CG1-CG 4.11Å
27Y97.4Very high97.9Very high104 Ų10458.3 Ų58.341%0.40825%0.247SC..EExtended strand (participates in β ladder)trans-106.7126.5169.6-159.4-93.3000109F2 V3 Y4 R29 E30F2-Y27 HydrophobicContact CB-CE1 3.98Å; F2-Y27 WeakPolarHBondContact CB-OH 3.45Å; F2-Y27 AromaticContact CD2-CE2 3.93Å; F2-Y27 HydrophobicContact CD2-CE2 3.93Å; F2-Y27 AromaticContact CD2-CZ 3.79Å; F2-Y27 VanDerWaalsContact CD2-OH 3.27Å; F2-Y27 WeakPolarHBondContact CD2-OH 3.34Å; F2-Y27 AromaticContact CG-CZ 3.95Å; F2-Y27 WeakPolarHBondContact CG-OH 3.38Å; V3-Y27 CarbonylContact O-C 3.5Å; Y4-Y27 HydrophobicContact CD2-CD2 4.18Å; Y27-R29 PolarHBondContact O-N 3.5Å; Y27-E30 PolarHBondContact N-O 3.13Å; Y27-E30 PolarHBondContact O-N 2.87Å
28N96.1Very high98Very high71 Ų7155.3 Ų55.338%0.3824%0.236SC..THydrogen-bonded Turntrans51.7-97.6-166-60.4-38.2000111.4F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.34Å; V3-N28 PolarHBondContact N-OD1 2.91Å; V3-N28 PolarHBondContact O-N 2.93Å; Q5-N28 PolarHBondContact NE2-O 3.24Å
29R96.3Very high98.1Very high242 Ų24250.8 Ų50.891%0.91323%0.226SC*.THydrogen-bonded Turntrans-125.24.7176.6-59.1-177.172.3-179.32.8112.7Y27Y27-R29 PolarHBondContact O-N 3.5Å
30E97.9Very high98.1Very high101 Ų10150.4 Ų50.447%0.47223%0.227SC..EExtended strand (participates in β ladder)trans-100.7113.1-178.5-171.8174.2-177.800109.2I26 Y27 Y32 T46I26-E30 WeakPolarHBondContact CA-O 3.49Å; Y27-E30 PolarHBondContact N-O 3.13Å; Y27-E30 PolarHBondContact O-N 2.87Å; E30-Y32 PolarHBondContact O-N 3.27Å; E30-T46 HydrophobicContact CG-CG2 3.94Å; E30-T46 VanDerWaalsContact OE1-CG2 3.32Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.18Å
31E98.5Very high98.1Very high18 Ų1848.2 Ų48.28%0.08422%0.224CC..EExtended strand (participates in β ladder)trans-73.7116.8170.3-176.2-175.8175.900108.8R24 H25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.34Å; R24-E31 WeakPolarHBondContact CG-OE1 3.28Å; R24-E31 IonicContact CZ-OE2 2.63Å; R24-E31 IonicContact NE-OE1 3.63Å; R24-E31 PolarHBondContact NE-OE1 3.17Å; R24-E31 IonicContact NE-OE2 3.4Å; R24-E31 PolarHBondContact NE-OE2 2.79Å; R24-E31 IonicContact NH2-OE2 3.06Å; R24-E31 PolarHBondContact NH2-OE2 3.22Å; H25-E31 WeakPolarHBondContact O-CA 3.49Å; I26-E31 HydrophobicContact CG1-CB 3.93Å; I26-E31 HydrophobicContact CG1-CG 4.11Å; E31-R34 WeakPolarHBondContact OE1-CB 3.46Å; E31-R34 IonicContact OE1-CZ 2.82Å; E31-R34 IonicContact OE1-NE 3.99Å; E31-R34 PolarHBondContact OE1-NE 2.93Å; E31-R34 IonicContact OE1-NH2 2.91Å; E31-R34 PolarHBondContact OE1-NH2 2.76Å; E31-R34 IonicContact OE2-CZ 2.71Å; E31-R34 IonicContact OE2-NE 3.28Å; E31-R34 IonicContact OE2-NH2 3.94Å; E31-R34 PolarHBondContact OE2-NH2 2.85Å; E31-V45 HydrophobicContact CG-CB 4.49Å; E31-V45 HydrophobicContact CG-CG2 4.09Å; E31-V45 WeakPolarHBondContact O-CB 3.45Å; E31-V45 WeakPolarHBondContact O-CG1 3.43Å; E31-T46 WeakPolarHBondContact O-CG2 3.38Å
32Y98.5Very high98.2Very high26 Ų2649 Ų4910%0.10223%0.227CC..EExtended strand (participates in β ladder)trans-101.1-29.5-173.870.7-93000112.7Y4 H25 E30 V45 T46 G49 D52 W56Y4-Y32 AromaticContact CE2-CE1 3.78Å; Y4-Y32 HydrophobicContact CE2-CE1 3.78Å; Y4-Y32 PolarHBondContact OH-OH 2.84Å; H25-Y32 HydrophobicContact CB-CD1 4.24Å; H25-Y32 HydrophobicContact CB-CE1 3.51Å; H25-Y32 HydrophobicContact CB-CE2 4.14Å; H25-Y32 VanDerWaalsContact CB-CZ 3.48Å; H25-Y32 VanDerWaalsContact O-CD1 3.28Å; H25-Y32 WeakPolarHBondContact O-CD1 3.01Å; H25-Y32 PolarHBondContact O-N 2.86Å; E30-Y32 PolarHBondContact O-N 3.27Å; Y32-V45 PolarHBondContact O-N 3Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.44Å; Y32-T46 PolarHBondContact O-N 2.84Å; Y32-G49 WeakPolarHBondContact O-CA 3.24Å; Y32-D52 HydrophobicContact CE2-CB 4.16Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.32Å; Y32-W56 HydrophobicContact CE2-CH2 4.26Å
33A98.6Very high98.1Very high0 Ų056.1 Ų56.10%025%0.253CS..EExtended strand (participates in β ladder)trans-147.6152.8177.700000111.6H25 R43 W56H25-A33 PolarHBondContact N-O 2.92Å; A33-R43 CarbonylContact C-O 3.5Å; A33-R43 WeakPolarHBondContact CA-O 3.4Å; A33-W56 HydrophobicContact CB-CH2 4.45Å; A33-W56 HydrophobicContact CB-CZ3 3.78Å
34R98.6Very high98.1Very high79 Ų7957.9 Ų57.930%0.29827%0.268SS..EExtended strand (participates in β ladder)trans-147.1153.6176.568.3174.964.2178.86.4112.8T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.57Å; T23-R34 WeakPolarHBondContact O-CA 3.04Å; T23-R34 WeakPolarHBondContact O-CB 3.31Å; E31-R34 WeakPolarHBondContact OE1-CB 3.46Å; E31-R34 IonicContact OE1-CZ 2.82Å; E31-R34 IonicContact OE1-NE 3.99Å; E31-R34 PolarHBondContact OE1-NE 2.93Å; E31-R34 IonicContact OE1-NH2 2.91Å; E31-R34 PolarHBondContact OE1-NH2 2.76Å; E31-R34 IonicContact OE2-CZ 2.71Å; E31-R34 IonicContact OE2-NE 3.28Å; E31-R34 IonicContact OE2-NH2 3.94Å; E31-R34 PolarHBondContact OE2-NH2 2.85Å; R34-Y42 CarbonylContact O-C 3.54Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.38Å; R34-R43 PolarHBondContact N-O 3.12Å; R34-R43 PolarHBondContact O-N 3.26Å; R34-V45 HydrophobicContact CB-CG2 4.24Å; R34-V45 HydrophobicContact CG-CG2 3.79Å; R34-V45 VanDerWaalsContact NE-CG2 3.34Å
35F98.8Very high98.1Very high0 Ų057.2 Ų57.20%027%0.272CS..EExtended strand (participates in β ladder)trans-104.4143.3157178-88.3000109.1L21 V22 T23 Y42 L63 T66 R67L21-F35 HydrophobicContact CD2-CE1 4.46Å; V22-F35 CarbonylContact C-O 3.59Å; V22-F35 VanDerWaalsContact CA-O 3.26Å; V22-F35 WeakPolarHBondContact CA-O 3.44Å; T23-F35 PolarHBondContact N-O 2.84Å; T23-F35 PolarHBondContact O-N 3.11Å; T23-F35 VanDerWaalsContact OG1-CB 3.27Å; T23-F35 WeakPolarHBondContact OG1-CB 3.11Å; T23-F35 PolarHBondContact OG1-N 2.86Å; F35-Y42 HydrophobicContact CB-CD1 3.8Å; F35-Y42 HydrophobicContact CB-CD2 4.48Å; F35-Y42 HydrophobicContact CB-CE1 3.7Å; F35-Y42 HydrophobicContact CB-CE2 4.36Å; F35-Y42 HydrophobicContact CB-CG 4.21Å; F35-Y42 HydrophobicContact CD2-CD2 4.06Å; F35-Y42 HydrophobicContact CD2-CE2 4.07Å; F35-Y42 HydrophobicContact CD2-CG 4.44Å; F35-L63 HydrophobicContact CD2-CD1 4.26Å; F35-L63 HydrophobicContact CE2-CD1 3.83Å; F35-T66 HydrophobicContact CB-CG2 3.99Å; F35-T66 HydrophobicContact CD1-CG2 3.53Å; F35-T66 HydrophobicContact CD2-CG2 3.89Å; F35-T66 HydrophobicContact CE1-CG2 3.88Å; F35-T66 HydrophobicContact CE2-CG2 4.21Å; F35-T66 HydrophobicContact CG-CG2 3.54Å; F35-T66 HydrophobicContact CZ-CG2 4.21Å; F35-R67 HydrophobicContact CE2-CG 4.08Å; F35-R67 HydrophobicContact CZ-CB 4.5Å; F35-R67 HydrophobicContact CZ-CG 3.68Å
36D98.6Very high98.1Very high14 Ų1457.6 Ų57.68%0.07528%0.276CS..EExtended strand (participates in β ladder)trans-133.7122.8174.9-166.7-31.6000108.3R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.34Å; R20-D36 IonicContact CZ-OD2 2.68Å; R20-D36 IonicContact NE-OD1 2.93Å; R20-D36 PolarHBondContact NE-OD1 2.99Å; R20-D36 IonicContact NE-OD2 2.89Å; R20-D36 PolarHBondContact NE-OD2 2.81Å; R20-D36 IonicContact NH2-OD1 3.37Å; R20-D36 IonicContact NH2-OD2 3.6Å; R20-D36 PolarHBondContact NH2-OD2 3.48Å; D36-D38 PolarHBondContact O-N 3.3Å; D36-D38 PolarHBondContact OD1-N 2.98Å; D36-V39 HydrophobicContact CB-CB 4.26Å; D36-V39 HydrophobicContact CB-CG2 4.04Å; D36-V39 CarbonylContact O-C 3.6Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 2.86Å; D36-G40 PolarHBondContact O-N 2.87Å
37S98.4Very high98.1Very high29 Ų2961.2 Ų61.220%0.20330%0.3CS..THydrogen-bonded Turntrans-61.2-28.4-176.360.50000113R20 L21 V39R20-S37 WeakPolarHBondContact CA-OG 3.39Å; L21-S37 PolarHBondContact N-OG 2.87Å; L21-S37 PolarHBondContact O-N 2.84Å; L21-S37 PolarHBondContact O-OG 3.28Å; S37-V39 PolarHBondContact O-N 2.98Å
38D98Very high98Very high93 Ų9361.9 Ų61.950%0.49731%0.307SS..THydrogen-bonded Turntrans-69.9-20.7176.4-70.2-2.7000111.7R20 D36R20-D38 WeakPolarHBondContact CD-OD2 3.45Å; R20-D38 IonicContact NE-OD2 3.31Å; D36-D38 PolarHBondContact O-N 3.3Å; D36-D38 PolarHBondContact OD1-N 2.98Å
39V98.2Very high98.1Very high65 Ų6558.5 Ų58.539%0.39429%0.289SS..THydrogen-bonded Turntrans-100.5-34.3177.1-176.90000111.3D36 S37 V41D36-V39 HydrophobicContact CB-CB 4.26Å; D36-V39 HydrophobicContact CB-CG2 4.04Å; D36-V39 CarbonylContact O-C 3.6Å; D36-V39 WeakPolarHBondContact O-CA 3.49Å; D36-V39 PolarHBondContact O-N 2.86Å; S37-V39 PolarHBondContact O-N 2.98Å; V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.87Å; V39-V41 PolarHBondContact O-N 3.15Å
40G97.9Very high98.2Very high13 Ų1354.2 Ų54.213%0.13427%0.272CS..THydrogen-bonded Turntrans76.410.9175.300000115.4D36 L63 R67D36-G40 PolarHBondContact O-N 2.87Å; G40-L63 WeakPolarHBondContact O-CD1 3.37Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 3Å; G40-R67 PolarHBondContact O-NH2 2.02Å
41V98.4Very high98.3Very high46 Ų4653.4 Ų53.428%0.27928%0.276SS..EExtended strand (participates in β ladder)trans-144.7159.3175.6-66.70000111.7V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.33Å; V39-V41 HydrophobicContact CG1-CG2 3.87Å; V39-V41 PolarHBondContact O-N 3.15Å; V41-N57 WeakPolarHBondContact CB-OD1 3.15Å; V41-L63 HydrophobicContact CB-CD1 4.48Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.17Å
42Y98.6Very high98.2Very high18 Ų1855.1 Ų55.17%0.07129%0.285CS..EExtended strand (participates in β ladder)trans-69.5138.8170.8-72.5-91.6000110.5H25 R34 F35 W56 N57 V62 L63 T66H25-Y42 AromaticContact NE2-CE1 3.9Å; R34-Y42 CarbonylContact O-C 3.54Å; R34-Y42 VanDerWaalsContact O-CA 3.3Å; R34-Y42 WeakPolarHBondContact O-CA 3.38Å; F35-Y42 HydrophobicContact CB-CD1 3.8Å; F35-Y42 HydrophobicContact CB-CD2 4.48Å; F35-Y42 HydrophobicContact CB-CE1 3.7Å; F35-Y42 HydrophobicContact CB-CE2 4.36Å; F35-Y42 HydrophobicContact CB-CG 4.21Å; F35-Y42 HydrophobicContact CD2-CD2 4.06Å; F35-Y42 HydrophobicContact CD2-CE2 4.07Å; F35-Y42 HydrophobicContact CD2-CG 4.44Å; Y42-W56 HydrophobicContact CD1-CD2 4.28Å; Y42-W56 AromaticContact CD1-CE3 3.34Å; Y42-W56 HydrophobicContact CD1-CE3 3.34Å; Y42-W56 AromaticContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD2-CB 3.79Å; Y42-W56 HydrophobicContact CE1-CD2 4.39Å; Y42-W56 AromaticContact CE1-CE3 3.72Å; Y42-W56 HydrophobicContact CE1-CE3 3.72Å; Y42-W56 HydrophobicContact CE1-CZ3 4.12Å; Y42-W56 HydrophobicContact CE2-CB 4.14Å; Y42-W56 HydrophobicContact CG-CB 4.06Å; Y42-W56 AromaticContact CG-CE3 3.8Å; Y42-W56 HydrophobicContact CG-CE3 3.8Å; Y42-N57 PolarHBondContact N-OD1 2.82Å; Y42-N57 PolarHBondContact O-ND2 2.83Å; Y42-V62 HydrophobicContact CE2-CG1 4.39Å; Y42-L63 HydrophobicContact CD2-CD1 4.27Å; Y42-T66 HydrophobicContact CE2-CG2 4.36Å; Y42-T66 WeakPolarHBondContact OH-CG2 3.45Å; Y42-T66 PolarHBondContact OH-OG1 2.86Å
43R98.5Very high98.2Very high156 Ų15654.1 Ų54.159%0.58928%0.283SS*.EExtended strand (participates in β ladder)trans-128.9135.4175.1-74.4-169.8160.2-174.4-4110.3A33 R34 V45A33-R43 CarbonylContact C-O 3.5Å; A33-R43 WeakPolarHBondContact CA-O 3.4Å; R34-R43 PolarHBondContact N-O 3.12Å; R34-R43 PolarHBondContact O-N 3.26Å; R43-V45 PolarHBondContact O-N 2.97Å
44A98.4Very high98.2Very high37 Ų3760.7 Ų60.731%0.30631%0.314SS..EExtended strand (participates in β ladder)trans-65.6125.5165.100000109.1G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.48Å; A44-R50 HydrophobicContact CB-CB 4.37Å; A44-R50 HydrophobicContact CB-CG 3.79Å; A44-A53 HydrophobicContact CB-CB 4.25Å
45V98.4Very high98.2Very high63 Ų6363.6 Ų63.638%0.38233%0.325SS..SBendtrans-86.4-31.2172.3-179.90000109.7E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CB 4.49Å; E31-V45 HydrophobicContact CG-CG2 4.09Å; E31-V45 WeakPolarHBondContact O-CB 3.45Å; E31-V45 WeakPolarHBondContact O-CG1 3.43Å; Y32-V45 PolarHBondContact O-N 3Å; R34-V45 HydrophobicContact CB-CG2 4.24Å; R34-V45 HydrophobicContact CG-CG2 3.79Å; R34-V45 VanDerWaalsContact NE-CG2 3.34Å; R43-V45 PolarHBondContact O-N 2.97Å
46T98.1Very high98.2Very high24 Ų2465.6 Ų65.615%0.14733%0.333CS..SBendtrans-130.216317769.50000110.1E30 E31 Y32 Q48 G49E30-T46 HydrophobicContact CG-CG2 3.94Å; E30-T46 VanDerWaalsContact OE1-CG2 3.32Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.18Å; E31-T46 WeakPolarHBondContact O-CG2 3.38Å; Y32-T46 WeakPolarHBondContact CA-OG1 3.44Å; Y32-T46 PolarHBondContact O-N 2.84Å; T46-Q48 PolarHBondContact O-N 2.91Å; T46-Q48 VanDerWaalsContact O-N 3.15Å; T46-Q48 PolarHBondContact OG1-OE1 2.99Å; T46-Q48 VanDerWaalsContact OG1-OE1 3.05Å; T46-G49 PolarHBondContact O-N 2.91Å; T46-G49 VanDerWaalsContact O-N 3.07Å
47P97.9Very high98.2Very high86 Ų8667.3 Ų67.356%0.55834%0.342SS*.G310 helixtrans-54.6-33.6-179.9-27.736.3000114.2G49 R50P47-G49 PolarHBondContact O-N 2.68Å; P47-R50 WeakPolarHBondContact O-CG 3.28Å; P47-R50 PolarHBondContact O-N 2.84Å
48Q95.9Very high98.2Very high119 Ų11969.5 Ų69.556%0.55636%0.357SS*.G310 helixtrans-63.2-28.6-179.6-64.382.5-10.800112.4T46 P51T46-Q48 PolarHBondContact O-N 2.91Å; T46-Q48 VanDerWaalsContact O-N 3.15Å; T46-Q48 PolarHBondContact OG1-OE1 2.99Å; T46-Q48 VanDerWaalsContact OG1-OE1 3.05Å; Q48-P51 VanDerWaalsContact O-CD 3.32Å; Q48-P51 WeakPolarHBondContact O-CD 3.27Å
49G98.2Very high98.2Very high0 Ų068.8 Ų68.80%035%0.351CS..G310 helixtrans-87-0.2-179.700000115.9Y32 A44 T46 P47 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.24Å; A44-G49 VanDerWaalsContact CB-C 3.48Å; T46-G49 PolarHBondContact O-N 2.91Å; T46-G49 VanDerWaalsContact O-N 3.07Å; P47-G49 PolarHBondContact O-N 2.68Å; G49-D52 PolarHBondContact O-N 3.5Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 3.37Å
50R98.5Very high98.1Very high151 Ų15173.3 Ų73.357%0.5737%0.365SS*.Hα-helixtrans-59.2-47.7177.9-66.6-179.6-172.9-170.83.1112.9A44 P47 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.37Å; A44-R50 HydrophobicContact CB-CG 3.79Å; P47-R50 WeakPolarHBondContact O-CG 3.28Å; P47-R50 PolarHBondContact O-N 2.84Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 2.81Å; R50-A53 PolarHBondContact O-N 2.87Å; R50-E54 WeakPolarHBondContact O-CB 3.43Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 3.06Å
51P98.4Very high98.1Very high84 Ų8480.8 Ų80.855%0.54540%0.397SS..Hα-helixtrans-59.6-42.6-180-22.334.8000112.1Q48 Y55Q48-P51 VanDerWaalsContact O-CD 3.32Å; Q48-P51 WeakPolarHBondContact O-CD 3.27Å; P51-Y55 WeakPolarHBondContact O-CB 3.34Å; P51-Y55 PolarHBondContact O-N 3.01Å
52D98.1Very high98Very high54 Ų5481.5 Ų81.529%0.28940%0.401SS..Hα-helixtrans-67.1-45.8179.3-67.7-46.9000112.1Y32 G49 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.16Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.32Å; G49-D52 PolarHBondContact O-N 3.5Å; R50-D52 VanDerWaalsContact C-N 3.31Å; R50-D52 PolarHBondContact O-N 2.81Å; D52-E54 PolarHBondContact O-N 3.08Å; D52-Y55 PolarHBondContact O-N 2.9Å; D52-W56 HydrophobicContact CB-CD2 4.26Å; D52-W56 HydrophobicContact CB-CE3 4.1Å; D52-W56 HydrophobicContact CB-CH2 3.8Å; D52-W56 HydrophobicContact CB-CZ2 3.91Å; D52-W56 HydrophobicContact CB-CZ3 3.9Å; D52-W56 WeakPolarHBondContact O-CB 3.44Å; D52-W56 VanDerWaalsContact O-CD2 3.25Å; D52-W56 PolarHBondContact O-N 2.92Å
53A98.3Very high97.9Very high6 Ų681.4 Ų81.45%0.0540%0.402CS..Hα-helixtrans-62.5-42.8178.500000112A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.25Å; G49-A53 WeakPolarHBondContact O-CB 3.24Å; G49-A53 PolarHBondContact O-N 3.37Å; R50-A53 PolarHBondContact O-N 2.87Å; A53-N57 VanDerWaalsContact O-CB 3.23Å; A53-N57 WeakPolarHBondContact O-CB 3.15Å; A53-N57 PolarHBondContact O-N 3.13Å; A53-N57 PolarHBondContact O-ND2 2.85Å
54E98.3Very high97.9Very high138 Ų13879.5 Ų79.565%0.64540%0.4SS*.Hα-helixtrans-64.3-46.2175.7-72.6170.4-167.300111.2R50 D52 S58R50-E54 WeakPolarHBondContact O-CB 3.43Å; R50-E54 WeakPolarHBondContact O-CG 3.49Å; R50-E54 PolarHBondContact O-N 3.06Å; D52-E54 PolarHBondContact O-N 3.08Å; E54-S58 PolarHBondContact O-N 3.3Å; E54-S58 VanDerWaalsContact O-N 3.08Å
55Y98.3Very high97.9Very high139 Ų13979.4 Ų79.455%0.54540%0.402SS..Hα-helixtrans-61.4-53.6178.2179.1-109.6000111.6P51 D52 N57 S58 Q59P51-Y55 WeakPolarHBondContact O-CB 3.34Å; P51-Y55 PolarHBondContact O-N 3.01Å; D52-Y55 PolarHBondContact O-N 2.9Å; Y55-N57 VanDerWaalsContact C-N 3.34Å; Y55-N57 PolarHBondContact O-N 2.91Å; Y55-S58 WeakPolarHBondContact O-CB 3.31Å; Y55-S58 PolarHBondContact O-N 3.33Å; Y55-S58 PolarHBondContact O-OG 2.96Å; Y55-Q59 HydrophobicContact CE1-CG 4.46Å; Y55-Q59 HydrophobicContact CE2-CG 4.48Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 3.18Å
56W98.4Very high97.9Very high43 Ų4376.7 Ų76.716%0.16339%0.386CS..Hα-helixtrans-62.5-37.7-179.5-61.9-31.7000113.2H25 Y32 A33 Y42 D52 S58 Q59H25-W56 HydrophobicContact CB-CH2 4.41Å; H25-W56 AromaticContact CD2-CH2 3.75Å; H25-W56 AromaticContact CD2-CZ3 3.72Å; H25-W56 AromaticContact CE1-CH2 3.78Å; H25-W56 AromaticContact CG-CH2 3.74Å; H25-W56 AromaticContact ND1-CH2 3.77Å; H25-W56 AromaticContact NE2-CH2 3.8Å; H25-W56 AromaticContact NE2-CZ3 3.85Å; Y32-W56 HydrophobicContact CE2-CH2 4.26Å; A33-W56 HydrophobicContact CB-CH2 4.45Å; A33-W56 HydrophobicContact CB-CZ3 3.78Å; Y42-W56 HydrophobicContact CD1-CD2 4.28Å; Y42-W56 AromaticContact CD1-CE3 3.34Å; Y42-W56 HydrophobicContact CD1-CE3 3.34Å; Y42-W56 AromaticContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD1-CZ3 3.84Å; Y42-W56 HydrophobicContact CD2-CB 3.79Å; Y42-W56 HydrophobicContact CE1-CD2 4.39Å; Y42-W56 AromaticContact CE1-CE3 3.72Å; Y42-W56 HydrophobicContact CE1-CE3 3.72Å; Y42-W56 HydrophobicContact CE1-CZ3 4.12Å; Y42-W56 HydrophobicContact CE2-CB 4.14Å; Y42-W56 HydrophobicContact CG-CB 4.06Å; Y42-W56 AromaticContact CG-CE3 3.8Å; Y42-W56 HydrophobicContact CG-CE3 3.8Å; D52-W56 HydrophobicContact CB-CD2 4.26Å; D52-W56 HydrophobicContact CB-CE3 4.1Å; D52-W56 HydrophobicContact CB-CH2 3.8Å; D52-W56 HydrophobicContact CB-CZ2 3.91Å; D52-W56 HydrophobicContact CB-CZ3 3.9Å; D52-W56 WeakPolarHBondContact O-CB 3.44Å; D52-W56 VanDerWaalsContact O-CD2 3.25Å; D52-W56 PolarHBondContact O-N 2.92Å; W56-S58 VanDerWaalsContact C-N 3.25Å; W56-S58 PolarHBondContact O-N 3.15Å; W56-Q59 PolarHBondContact O-N 2.91Å
57N98.6Very high97.9Very high50 Ų5081 Ų8127%0.26740%0.399SS..Hα-helixtrans-69.1-24176-72.9-32000112.9V41 Y42 A53 Y55 Q59V41-N57 WeakPolarHBondContact CB-OD1 3.15Å; Y42-N57 PolarHBondContact N-OD1 2.82Å; Y42-N57 PolarHBondContact O-ND2 2.83Å; A53-N57 VanDerWaalsContact O-CB 3.23Å; A53-N57 WeakPolarHBondContact O-CB 3.15Å; A53-N57 PolarHBondContact O-N 3.13Å; A53-N57 PolarHBondContact O-ND2 2.85Å; Y55-N57 VanDerWaalsContact C-N 3.34Å; Y55-N57 PolarHBondContact O-N 2.91Å; N57-Q59 VanDerWaalsContact C-N 3.32Å
58S98.2Very high97.9Very high74 Ų7479 Ų7952%0.51739%0.391SS..Hα-helixtrans-74.7-22.6174.676.60000112.9E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 3.3Å; E54-S58 VanDerWaalsContact O-N 3.08Å; Y55-S58 WeakPolarHBondContact O-CB 3.31Å; Y55-S58 PolarHBondContact O-N 3.33Å; Y55-S58 PolarHBondContact O-OG 2.96Å; W56-S58 VanDerWaalsContact C-N 3.25Å; W56-S58 PolarHBondContact O-N 3.15Å; S58-K60 PolarHBondContact O-N 3.29Å
59Q98.2Very high98Very high79 Ų7976.1 Ų76.137%0.36938%0.377SS..  trans-89.395.9179.3-56.7-60.1-52.600110.6Y55 W56 N57 E61 V62 L63Y55-Q59 HydrophobicContact CE1-CG 4.46Å; Y55-Q59 HydrophobicContact CE2-CG 4.48Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 3.18Å; W56-Q59 PolarHBondContact O-N 2.91Å; N57-Q59 VanDerWaalsContact C-N 3.32Å; Q59-E61 VanDerWaalsContact C-N 3.33Å; Q59-E61 PolarHBondContact O-N 2.96Å; Q59-V62 HydrophobicContact CB-CB 3.86Å; Q59-V62 HydrophobicContact CB-CG2 3.67Å; Q59-V62 HydrophobicContact CG-CG2 4.41Å; Q59-V62 PolarHBondContact O-N 2.87Å; Q59-V62 VanDerWaalsContact O-N 3.13Å; Q59-L63 PolarHBondContact O-N 2.89Å
60K96.4Very high98Very high159 Ų15977.9 Ų77.969%0.69139%0.386SS*.Hα-helixtrans-53.8-46-176-70.8-172.9178.6-178.20113.4S58 V62 L63 E64S58-K60 PolarHBondContact O-N 3.29Å; K60-V62 VanDerWaalsContact C-N 3.32Å; K60-V62 PolarHBondContact O-N 2.96Å; K60-L63 PolarHBondContact O-N 2.97Å; K60-E64 WeakPolarHBondContact O-CB 3.36Å; K60-E64 WeakPolarHBondContact O-CG 3.5Å; K60-E64 PolarHBondContact O-N 2.72Å
61E97.2Very high98Very high171 Ų17174.5 Ų74.580%0.79938%0.379SS*.Hα-helixtrans-62.3-39-179.1-64.1179.4-177.600112.1Q59 G65Q59-E61 VanDerWaalsContact C-N 3.33Å; Q59-E61 PolarHBondContact O-N 2.96Å; E61-G65 PolarHBondContact O-N 3.14Å
62V96.7Very high97.9Very high61 Ų6174.7 Ų74.737%0.3738%0.379SS..Hα-helixtrans-64.8-49.3176.5175.30000110Y42 Q59 K60 G65 T66Y42-V62 HydrophobicContact CE2-CG1 4.39Å; Q59-V62 HydrophobicContact CB-CB 3.86Å; Q59-V62 HydrophobicContact CB-CG2 3.67Å; Q59-V62 HydrophobicContact CG-CG2 4.41Å; Q59-V62 PolarHBondContact O-N 2.87Å; Q59-V62 VanDerWaalsContact O-N 3.13Å; K60-V62 VanDerWaalsContact C-N 3.32Å; K60-V62 PolarHBondContact O-N 2.96Å; V62-G65 PolarHBondContact O-N 3.24Å; V62-T66 PolarHBondContact O-N 2.72Å; V62-T66 PolarHBondContact O-OG1 2.97Å
63L97.9Very high97.9Very high16 Ų1674.7 Ų74.78%0.08438%0.381CS..Hα-helixtrans-65.6-41.8-177.2-178.659.6000112.4F35 G40 V41 Y42 Q59 K60 R67F35-L63 HydrophobicContact CD2-CD1 4.26Å; F35-L63 HydrophobicContact CE2-CD1 3.83Å; G40-L63 WeakPolarHBondContact O-CD1 3.37Å; V41-L63 HydrophobicContact CB-CD1 4.48Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.17Å; Y42-L63 HydrophobicContact CD2-CD1 4.27Å; Q59-L63 PolarHBondContact O-N 2.89Å; K60-L63 PolarHBondContact O-N 2.97Å; L63-R67 WeakPolarHBondContact O-CD 3.41Å; L63-R67 VanDerWaalsContact O-CG 3.26Å; L63-R67 WeakPolarHBondContact O-CG 3.43Å; L63-R67 PolarHBondContact O-N 3.49Å
64E98.1Very high97.8Very high115 Ų11574.4 Ų74.454%0.53738%0.379SS..Hα-helixtrans-67.9-39.9175.5-71.7176.4175.700111.7K60 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.36Å; K60-E64 WeakPolarHBondContact O-CG 3.5Å; K60-E64 PolarHBondContact O-N 2.72Å; E64-R67 PolarHBondContact O-N 2.63Å; E64-A68 WeakPolarHBondContact O-CB 3.32Å; E64-A68 PolarHBondContact O-N 2.81Å
65G98.1Very high97.8Very high35 Ų3571.6 Ų71.636%0.36136%0.362SS..Hα-helixtrans-57.6-50.9172.700000112.2E61 V62 R67 A68 E69E61-G65 PolarHBondContact O-N 3.14Å; V62-G65 PolarHBondContact O-N 3.24Å; G65-R67 VanDerWaalsContact C-N 3.31Å; G65-R67 PolarHBondContact O-N 3.05Å; G65-A68 WeakPolarHBondContact O-CB 3.4Å; G65-A68 PolarHBondContact O-N 3.46Å; G65-A68 VanDerWaalsContact O-N 3.08Å; G65-E69 PolarHBondContact O-N 2.73Å; G65-E69 VanDerWaalsContact O-N 3.12Å
66T97.9Very high97.6Very high6 Ų669.8 Ų69.84%0.03736%0.358CS..Hα-helixtrans-64.2-34178.3-52.10000112.5L21 T23 F35 Y42 V62 A68 E69L21-T66 WeakPolarHBondContact CD2-O 3.45Å; T23-T66 HydrophobicContact CG2-CG2 4.2Å; F35-T66 HydrophobicContact CB-CG2 3.99Å; F35-T66 HydrophobicContact CD1-CG2 3.53Å; F35-T66 HydrophobicContact CD2-CG2 3.89Å; F35-T66 HydrophobicContact CE1-CG2 3.88Å; F35-T66 HydrophobicContact CE2-CG2 4.21Å; F35-T66 HydrophobicContact CG-CG2 3.54Å; F35-T66 HydrophobicContact CZ-CG2 4.21Å; Y42-T66 HydrophobicContact CE2-CG2 4.36Å; Y42-T66 WeakPolarHBondContact OH-CG2 3.45Å; Y42-T66 PolarHBondContact OH-OG1 2.86Å; V62-T66 PolarHBondContact O-N 2.72Å; V62-T66 PolarHBondContact O-OG1 2.97Å; T66-A68 VanDerWaalsContact C-N 3.34Å; T66-E69 WeakPolarHBondContact O-CB 3.04Å; T66-E69 PolarHBondContact O-N 2.99Å
67R98.4Very high97.5Very high115 Ų11571.8 Ų71.843%0.43437%0.372SS..Hα-helixtrans-63.9-41172.4-74.2165.2178.8169.9-2111.6F35 G40 L63 E64 G65 E69 L70F35-R67 HydrophobicContact CE2-CG 4.08Å; F35-R67 HydrophobicContact CZ-CB 4.5Å; F35-R67 HydrophobicContact CZ-CG 3.68Å; G40-R67 VanDerWaalsContact O-CZ 3.25Å; G40-R67 PolarHBondContact O-NE 3Å; G40-R67 PolarHBondContact O-NH2 2.02Å; L63-R67 WeakPolarHBondContact O-CD 3.41Å; L63-R67 VanDerWaalsContact O-CG 3.26Å; L63-R67 WeakPolarHBondContact O-CG 3.43Å; L63-R67 PolarHBondContact O-N 3.49Å; E64-R67 PolarHBondContact O-N 2.63Å; G65-R67 VanDerWaalsContact C-N 3.31Å; G65-R67 PolarHBondContact O-N 3.05Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.97Å; R67-L70 PolarHBondContact O-N 2.99Å
68A98.3Very high97.3Very high45 Ų4571.4 Ų71.437%0.37237%0.367SS..Hα-helixtrans-68.3-24.9179.900000113.2E64 G65 T66 L70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.32Å; E64-A68 PolarHBondContact O-N 2.81Å; G65-A68 WeakPolarHBondContact O-CB 3.4Å; G65-A68 PolarHBondContact O-N 3.46Å; G65-A68 VanDerWaalsContact O-N 3.08Å; T66-A68 VanDerWaalsContact C-N 3.34Å; A68-L70 PolarHBondContact O-N 2.91Å; A68-D71 PolarHBondContact O-N 2.9Å; A68-T72 HydrophobicContact CB-CG2 4.46Å; A68-T72 PolarHBondContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 3.31Å
69E98.3Very high97.1Very high57 Ų5773 Ų7327%0.26637%0.366SS..Hα-helixtrans-56.7-22.8176.5-72.3175.4-168.700113.5L21 G65 T66 R67 D71 T72 V73 C74L21-E69 HydrophobicContact CD2-CB 3.47Å; L21-E69 VanDerWaalsContact CD2-CB 3.47Å; G65-E69 PolarHBondContact O-N 2.73Å; G65-E69 VanDerWaalsContact O-N 3.12Å; T66-E69 WeakPolarHBondContact O-CB 3.04Å; T66-E69 PolarHBondContact O-N 2.99Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.97Å; E69-D71 PolarHBondContact O-N 2.67Å; E69-T72 WeakPolarHBondContact CA-OG1 3.47Å; E69-V73 HydrophobicContact CB-CB 4.24Å; E69-V73 HydrophobicContact CB-CG2 3.97Å; E69-V73 HydrophobicContact CG-CG2 3.88Å; E69-V73 CarbonylContact O-C 3.55Å; E69-V73 WeakPolarHBondContact O-CA 3.24Å; E69-V73 VanDerWaalsContact O-CB 3.24Å; E69-V73 WeakPolarHBondContact O-CB 3.18Å; E69-V73 PolarHBondContact O-N 2.88Å; E69-C74 PolarHBondContact O-N 3.37Å
70L97.8Very high96.8Very high37 Ų3773.9 Ų73.919%0.19438%0.377CS..Iπ-helixtrans-57.6-40.3173.3-173.964.4000111.8M19 L21 R67 A68 C74 R75M19-L70 HydrophobicContact CB-CD1 3.76Å; M19-L70 HydrophobicContact CB-CG 4.49Å; M19-L70 HydrophobicContact CE-CD1 4.49Å; M19-L70 HydrophobicContact CE-CG 4.27Å; L21-L70 HydrophobicContact CB-CD1 3.86Å; R67-L70 PolarHBondContact O-N 2.99Å; A68-L70 PolarHBondContact O-N 2.91Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.15Å; L70-R75 PolarHBondContact O-N 2.83Å; L70-R75 VanDerWaalsContact O-N 3.13Å
71D97.8Very high96.5Very high80 Ų8067.5 Ų67.543%0.42835%0.354SS..Iπ-helixtrans-94.9-45177.3-70.6-53.1000111.6A68 E69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.9Å; E69-D71 PolarHBondContact O-N 2.67Å; D71-V73 VanDerWaalsContact C-N 3.32Å; D71-V73 PolarHBondContact O-N 3Å; D71-R75 WeakPolarHBondContact O-CB 3.15Å; D71-R75 IonicContact OD1-CZ 2.73Å; D71-R75 VanDerWaalsContact OD1-CZ 3.31Å; D71-R75 IonicContact OD1-NE 2.8Å; D71-R75 PolarHBondContact OD1-NE 3.27Å; D71-R75 IonicContact OD1-NH2 2.97Å; D71-R75 PolarHBondContact OD1-NH2 2.63Å; D71-H76 PolarHBondContact O-N 3.41Å
72T97.4Very high96Very high88 Ų8863.2 Ų63.254%0.5433%0.333SS..Iπ-helixtrans-72.9-24.8-173.964.10000113.3A68 E69 H76A68-T72 HydrophobicContact CB-CG2 4.46Å; A68-T72 PolarHBondContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 3.31Å; E69-T72 WeakPolarHBondContact CA-OG1 3.47Å; T72-H76 VanDerWaalsContact O-CB 3.24Å; T72-H76 WeakPolarHBondContact O-CB 3.37Å
73V96.9Very high95.1Very high55 Ų5570.9 Ų70.933%0.33336%0.355SS..Iπ-helixtrans-111.6-60.4178.2-178.10000110.6E69 D71 N77E69-V73 HydrophobicContact CB-CB 4.24Å; E69-V73 HydrophobicContact CB-CG2 3.97Å; E69-V73 HydrophobicContact CG-CG2 3.88Å; E69-V73 CarbonylContact O-C 3.55Å; E69-V73 WeakPolarHBondContact O-CA 3.24Å; E69-V73 VanDerWaalsContact O-CB 3.24Å; E69-V73 WeakPolarHBondContact O-CB 3.18Å; E69-V73 PolarHBondContact O-N 2.88Å; D71-V73 VanDerWaalsContact C-N 3.32Å; D71-V73 PolarHBondContact O-N 3Å; V73-N77 WeakPolarHBondContact CG1-ND2 3.42Å; V73-N77 WeakPolarHBondContact O-CB 3.28Å; V73-N77 PolarHBondContact O-N 3.18Å; V73-N77 PolarHBondContact O-ND2 2.97Å
74C97.6Very high94.3Very high0 Ų072.3 Ų72.30%037%0.374CS..Iπ-helixtrans-66.8-52.7-172.2-60.50000112.4C10 F12 E69 L70 Y78C10-C74 HydrophobicContact CB-CB 3.56Å; C10-C74 WeakPolarHBondContact CB-SG 3.43Å; C10-C74 WeakPolarHBondContact SG-CA 3.42Å; C10-C74 WeakPolarHBondContact SG-CB 3.23Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.86Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4.06Å; F12-C74 WeakPolarHBondContact CZ-O 3.37Å; E69-C74 PolarHBondContact O-N 3.37Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.15Å; C74-Y78 VanDerWaalsContact O-CB 3.3Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.91Å
75R97.1Very high93.7Very high79 Ų7970.2 Ų70.230%0.29837%0.366SS..Iπ-helixtrans-62.5-50.3178.3-168-175.6-62-78.1-2.6111.5T16 M19 L70 D71 N77 Y78 E79T16-R75 HydrophobicContact CG2-CG 4.43Å; M19-R75 HydrophobicContact CE-CB 3.88Å; M19-R75 HydrophobicContact CE-CG 4.36Å; M19-R75 VanDerWaalsContact CE-CZ 3.42Å; M19-R75 HydrophobicContact SD-CB 4.03Å; M19-R75 HydrophobicContact SD-CG 4.41Å; L70-R75 PolarHBondContact O-N 2.83Å; L70-R75 VanDerWaalsContact O-N 3.13Å; D71-R75 WeakPolarHBondContact O-CB 3.15Å; D71-R75 IonicContact OD1-CZ 2.73Å; D71-R75 VanDerWaalsContact OD1-CZ 3.31Å; D71-R75 IonicContact OD1-NE 2.8Å; D71-R75 PolarHBondContact OD1-NE 3.27Å; D71-R75 IonicContact OD1-NH2 2.97Å; D71-R75 PolarHBondContact OD1-NH2 2.63Å; R75-N77 PolarHBondContact O-N 3.3Å; R75-Y78 WeakPolarHBondContact O-CB 3.4Å; R75-Y78 PolarHBondContact O-N 3.45Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; R75-E79 WeakPolarHBondContact CG-OE1 3.41Å; R75-E79 WeakPolarHBondContact O-CG 3.44Å; R75-E79 PolarHBondContact O-N 2.92Å
76H95.2Very high93.1Very high101 Ų10171.8 Ų71.847%0.46837%0.366SS..Hα-helixtrans-54.2-51.8179.4178.971.6000111.9D71 T72 Y78 E79 V80D71-H76 PolarHBondContact O-N 3.41Å; T72-H76 VanDerWaalsContact O-CB 3.24Å; T72-H76 WeakPolarHBondContact O-CB 3.37Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.81Å; H76-E79 PolarHBondContact O-N 2.71Å; H76-V80 WeakPolarHBondContact O-CG2 3.32Å; H76-V80 PolarHBondContact O-N 3.27Å
77N95.2Very high92.8Very high85 Ų8576.4 Ų76.446%0.45539%0.387SS..Hα-helixtrans-67.3-33.6-179.7-71-25.5000112.3V73 R75 A81V73-N77 WeakPolarHBondContact CG1-ND2 3.42Å; V73-N77 WeakPolarHBondContact O-CB 3.28Å; V73-N77 PolarHBondContact O-N 3.18Å; V73-N77 PolarHBondContact O-ND2 2.97Å; R75-N77 PolarHBondContact O-N 3.3Å; N77-A81 WeakPolarHBondContact O-CB 3.37Å; N77-A81 PolarHBondContact O-N 3.07Å
78Y95.5Very high92.6Very high41 Ų4176 Ų7616%0.16139%0.385CS..Hα-helixtrans-60.2-48172.2-178.2-80.6000111F12 G15 T16 C74 R75 H76 V80 A81 F82 L86F12-Y78 HydrophobicContact CB-CD2 4.28Å; F12-Y78 HydrophobicContact CB-CE2 4.16Å; F12-Y78 AromaticContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CD2 3.37Å; F12-Y78 HydrophobicContact CD1-CE2 4.02Å; F12-Y78 HydrophobicContact CD1-CG 4.02Å; F12-Y78 HydrophobicContact CD2-CD2 4.01Å; F12-Y78 AromaticContact CE1-CD2 3.58Å; F12-Y78 HydrophobicContact CE1-CD2 3.58Å; F12-Y78 AromaticContact CE1-CG 3.87Å; F12-Y78 HydrophobicContact CE1-CG 3.87Å; F12-Y78 HydrophobicContact CE2-CD2 4.17Å; F12-Y78 AromaticContact CG-CD2 3.61Å; F12-Y78 HydrophobicContact CG-CD2 3.61Å; F12-Y78 HydrophobicContact CG-CE2 4Å; F12-Y78 AromaticContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CD2 3.97Å; F12-Y78 HydrophobicContact CZ-CG 4.35Å; G15-Y78 WeakPolarHBondContact CA-OH 3.38Å; T16-Y78 HydrophobicContact CG2-CD1 3.32Å; T16-Y78 HydrophobicContact CG2-CD2 4.36Å; T16-Y78 HydrophobicContact CG2-CE1 3.68Å; T16-Y78 HydrophobicContact CG2-CG 3.73Å; C74-Y78 VanDerWaalsContact O-CB 3.3Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.91Å; R75-Y78 WeakPolarHBondContact O-CB 3.4Å; R75-Y78 PolarHBondContact O-N 3.45Å; R75-Y78 VanDerWaalsContact O-N 3.16Å; H76-Y78 VanDerWaalsContact C-N 3.32Å; H76-Y78 PolarHBondContact O-N 2.81Å; Y78-V80 PolarHBondContact O-N 3.41Å; Y78-A81 CarbonylContact O-C 3.56Å; Y78-A81 PolarHBondContact O-N 3.28Å; Y78-F82 HydrophobicContact CE1-CB 4.38Å; Y78-F82 AromaticContact CE1-CD2 3.69Å; Y78-F82 HydrophobicContact CE1-CD2 3.69Å; Y78-F82 HydrophobicContact CE1-CE2 4.42Å; Y78-F82 HydrophobicContact CE1-CG 4.37Å; Y78-F82 AromaticContact CZ-CD2 3.98Å; Y78-F82 WeakPolarHBondContact O-CA 3.33Å; Y78-F82 VanDerWaalsContact O-CB 3.29Å; Y78-F82 WeakPolarHBondContact O-CB 3.38Å; Y78-F82 PolarHBondContact O-N 2.84Å; Y78-L86 HydrophobicContact CD1-CD1 4.34Å; Y78-L86 HydrophobicContact CD2-CD1 3.59Å; Y78-L86 HydrophobicContact CE1-CD1 4.02Å; Y78-L86 HydrophobicContact CE2-CD1 3.22Å; Y78-L86 HydrophobicContact CG-CD1 4.13Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.45Å
79E92.9Very high92.4Very high107 Ų10779.1 Ų79.150%0.539%0.388SS..Hα-helixtrans-63.5-40.9-179.4-71.2172.5-178.300112R75 H76 F82R75-E79 WeakPolarHBondContact CG-OE1 3.41Å; R75-E79 WeakPolarHBondContact O-CG 3.44Å; R75-E79 PolarHBondContact O-N 2.92Å; H76-E79 PolarHBondContact O-N 2.71Å; E79-F82 PolarHBondContact O-N 2.83Å
80V92.1Very high92.4Very high98 Ų9878.4 Ų78.459%0.59439%0.387SS*.Hα-helixtrans-63.6-46.1173.3173.60000110.9H76 Y78 F82H76-V80 WeakPolarHBondContact O-CG2 3.32Å; H76-V80 PolarHBondContact O-N 3.27Å; Y78-V80 PolarHBondContact O-N 3.41Å; V80-F82 VanDerWaalsContact C-N 3.32Å; V80-F82 PolarHBondContact O-N 3.21Å
81A90.4Very high92.4Very high25 Ų2582.2 Ų82.221%0.20740%0.404CS..Hα-helixtrans-72.7-22.8-179.100000113.3N77 Y78 R83 G84 I85 L86N77-A81 WeakPolarHBondContact O-CB 3.37Å; N77-A81 PolarHBondContact O-N 3.07Å; Y78-A81 CarbonylContact O-C 3.56Å; Y78-A81 PolarHBondContact O-N 3.28Å; A81-R83 PolarHBondContact O-N 2.91Å; A81-G84 PolarHBondContact O-N 2.94Å; A81-G84 VanDerWaalsContact O-N 3.16Å; A81-I85 HydrophobicContact CB-CB 4.38Å; A81-I85 HydrophobicContact CB-CD1 4.26Å; A81-I85 PolarHBondContact O-N 2.81Å; A81-L86 PolarHBondContact O-N 3.29Å
82F87.4Confident92.5Very high81 Ų8178.9 Ų78.936%0.35539%0.386SS..Iπ-helixtrans-57.7-50.2-170.7-177-100.6000112.3Y78 E79 V80 G84 L86 Q87Y78-F82 HydrophobicContact CE1-CB 4.38Å; Y78-F82 AromaticContact CE1-CD2 3.69Å; Y78-F82 HydrophobicContact CE1-CD2 3.69Å; Y78-F82 HydrophobicContact CE1-CE2 4.42Å; Y78-F82 HydrophobicContact CE1-CG 4.37Å; Y78-F82 AromaticContact CZ-CD2 3.98Å; Y78-F82 WeakPolarHBondContact O-CA 3.33Å; Y78-F82 VanDerWaalsContact O-CB 3.29Å; Y78-F82 WeakPolarHBondContact O-CB 3.38Å; Y78-F82 PolarHBondContact O-N 2.84Å; E79-F82 PolarHBondContact O-N 2.83Å; V80-F82 VanDerWaalsContact C-N 3.32Å; V80-F82 PolarHBondContact O-N 3.21Å; F82-G84 PolarHBondContact O-N 3.28Å; F82-L86 HydrophobicContact CB-CD1 4.43Å; F82-L86 HydrophobicContact CD2-CB 4.37Å; F82-L86 HydrophobicContact CD2-CD1 4.12Å; F82-Q87 HydrophobicContact CE1-CG 4.25Å; F82-Q87 VanDerWaalsContact CE1-NE2 3.25Å; F82-Q87 HydrophobicContact CZ-CG 4.24Å; F82-Q87 WeakPolarHBondContact O-CB 3.32Å; F82-Q87 VanDerWaalsContact O-CG 3.31Å; F82-Q87 WeakPolarHBondContact O-CG 3.4Å; F82-Q87 PolarHBondContact O-N 2.79Å
83R76.4Confident92.5Very high222 Ų22278.2 Ų78.284%0.83838%0.382SS*.Iπ-helixtrans-69.2-17.8-177.1-64.4-174.2-179.2-174.70.8113.7A81A81-R83 PolarHBondContact O-N 2.91Å
84G82.1Confident92.6Very high47 Ų4776.5 Ų76.549%0.48537%0.372SS..Iπ-helixtrans-112.1-66.1-17600000113.1A81 F82 R88A81-G84 PolarHBondContact O-N 2.94Å; A81-G84 VanDerWaalsContact O-N 3.16Å; F82-G84 PolarHBondContact O-N 3.28Å; G84-R88 WeakPolarHBondContact O-CB 3.39Å; G84-R88 PolarHBondContact O-N 3.27Å
85I84.3Confident92.6Very high70 Ų7079.9 Ų79.936%0.35939%0.393SS..Iπ-helixtrans-82.5-46.9-168.6-62.9172.2000111.5A81 R88 W148A81-I85 HydrophobicContact CB-CB 4.38Å; A81-I85 HydrophobicContact CB-CD1 4.26Å; A81-I85 PolarHBondContact O-N 2.81Å; I85-R88 VanDerWaalsContact O-CB 3.31Å; I85-R88 WeakPolarHBondContact O-CB 3.27Å; I85-R88 PolarHBondContact O-N 3.28Å; I85-W148 HydrophobicContact CD1-CH2 4.16Å; I85-W148 HydrophobicContact CG1-CH2 4.48Å; I85-W148 HydrophobicContact CG2-CE3 4.43Å; I85-W148 HydrophobicContact CG2-CH2 3.92Å; I85-W148 HydrophobicContact CG2-CZ3 3.49Å; I85-W148 VanDerWaalsContact CG2-CZ3 3.49Å
86L87.3Confident92.7Very high69 Ų6977.4 Ų77.436%0.36139%0.385SS..Iπ-helixtrans-74.7-33.7-172.2-58.8-178.8000112.2Y78 A81 F82 R89Y78-L86 HydrophobicContact CD1-CD1 4.34Å; Y78-L86 HydrophobicContact CD2-CD1 3.59Å; Y78-L86 HydrophobicContact CE1-CD1 4.02Å; Y78-L86 HydrophobicContact CE2-CD1 3.22Å; Y78-L86 HydrophobicContact CG-CD1 4.13Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.45Å; A81-L86 PolarHBondContact O-N 3.29Å; F82-L86 HydrophobicContact CB-CD1 4.43Å; F82-L86 HydrophobicContact CD2-CB 4.37Å; F82-L86 HydrophobicContact CD2-CD1 4.12Å; L86-R89 PolarHBondContact O-NH1 3.27Å
87Q90.1Very high92.6Very high103 Ų10375 Ų7548%0.48138%0.38SS..THydrogen-bonded Turntrans-87.2-2174-69.7-175.4-37.500113.5F82 R89F82-Q87 HydrophobicContact CE1-CG 4.25Å; F82-Q87 VanDerWaalsContact CE1-NE2 3.25Å; F82-Q87 HydrophobicContact CZ-CG 4.24Å; F82-Q87 WeakPolarHBondContact O-CB 3.32Å; F82-Q87 VanDerWaalsContact O-CG 3.31Å; F82-Q87 WeakPolarHBondContact O-CG 3.4Å; F82-Q87 PolarHBondContact O-N 2.79Å; Q87-R89 PolarHBondContact O-N 3.35Å
88R93.8Very high92.6Very high106 Ų10673.1 Ų73.140%0.437%0.372SS..  trans-56.8130.2177.5-175176.5176.883.4-1.6110G84 I85 V90 Y118G84-R88 WeakPolarHBondContact O-CB 3.39Å; G84-R88 PolarHBondContact O-N 3.27Å; I85-R88 VanDerWaalsContact O-CB 3.31Å; I85-R88 WeakPolarHBondContact O-CB 3.27Å; I85-R88 PolarHBondContact O-N 3.28Å; R88-V90 HydrophobicContact CG-CG2 4.25Å; R88-Y118 HydrophobicContact CB-CD1 3.83Å; R88-Y118 HydrophobicContact CB-CE1 3.77Å; R88-Y118 HydrophobicContact CG-CD1 3.77Å; R88-Y118 HydrophobicContact CG-CE1 4.16Å; R88-Y118 WeakPolarHBondContact O-CD1 3.26Å
89R96.1Very high92.4Very high111 Ų11173.9 Ų73.942%0.41938%0.383SS..  trans-134.2128.8173.9-66.2-60178.3-95.9-1.1107.7L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 3.27Å; Q87-R89 PolarHBondContact O-N 3.35Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.3Å
90V97.4Very high92.1Very high41 Ų4178.1 Ų78.125%0.24840%0.395CS..BIsolated β-bridgetrans-130.8125.4174.7-172.90000106.8R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.25Å; V90-D116 WeakPolarHBondContact CG1-O 3.42Å; V90-F117 WeakPolarHBondContact O-CA 3.2Å; V90-Y118 PolarHBondContact N-O 2.93Å; V90-Y118 PolarHBondContact O-N 2.95Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; V90-H172 PolarHBondContact O-CE1 3.17Å; V90-H172 VanDerWaalsContact O-CE1 3.27Å; V90-S174 PolarHBondContact O-OG 3.4Å
91E98.4Very high91.7Very high118 Ų11880 Ų8055%0.55141%0.407SS*.PPolyproline II helixtrans-70.5140.5-178.8-63.6-174.816800111.7S174 L175E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.47Å; E91-S174 WeakPolarHBondContact CG-OG 3.26Å; E91-L175 HydrophobicContact CB-CD2 4Å; E91-L175 HydrophobicContact CG-CD2 3.73Å
92P98.6Very high91.1Very high9 Ų983 Ų836%0.05842%0.416CS..PPolyproline II helixtrans-69.4146175.323-28000112.3V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.33Å; P92-V114 HydrophobicContact CB-CG1 3.48Å; P92-V114 VanDerWaalsContact CB-CG1 3.48Å; P92-V114 HydrophobicContact CG-CG1 4.36Å; P92-T115 WeakPolarHBondContact CA-O 3.39Å; P92-F117 HydrophobicContact CB-CB 3.79Å; P92-F117 HydrophobicContact CB-CD1 4.2Å; P92-F117 HydrophobicContact CB-CG 4.29Å; P92-F117 HydrophobicContact CG-CB 4.41Å; P92-V170 HydrophobicContact CG-CG1 4Å; P92-H172 HydrophobicContact CG-CB 4.26Å; P92-L175 HydrophobicContact CG-CD1 4.14Å; P92-I179 HydrophobicContact CG-CD1 4.19Å
93T98.4Very high90.8Very high75 Ų7581.3 Ų81.346%0.4642%0.417SS..EExtended strand (participates in β ladder)trans-88.7131.4157.4-590000108.6V114 T115T93-V114 WeakPolarHBondContact O-CA 3.31Å; T93-T115 PolarHBondContact N-O 2.94Å; T93-T115 PolarHBondContact O-N 3.43Å
94V98.6Very high90.8Very high19 Ų1974.6 Ų74.612%0.11540%0.398CS..EExtended strand (participates in β ladder)trans-120.6126-177.4-174.10000109.2P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.33Å; V94-S113 WeakPolarHBondContact CA-O 3.43Å; V94-V114 HydrophobicContact CG1-CG2 4.41Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V94-V114 HydrophobicContact CG2-CG2 4.4Å; V94-V170 HydrophobicContact CG1-CG2 4.03Å; V94-V170 HydrophobicContact CG2-CB 4.17Å; V94-V170 HydrophobicContact CG2-CG1 4.4Å; V94-V170 HydrophobicContact CG2-CG2 3.76Å; V94-I179 HydrophobicContact CB-CG2 4.04Å; V94-I179 HydrophobicContact CG2-CB 4.34Å; V94-I179 HydrophobicContact CG2-CD1 4.2Å; V94-I179 HydrophobicContact CG2-CG2 3.82Å; V94-V181 HydrophobicContact CB-CG2 3.83Å; V94-V181 HydrophobicContact CG1-CB 4.23Å; V94-V181 HydrophobicContact CG1-CG2 3.62Å
95T98.2Very high90.8Very high71 Ų7177.9 Ų77.944%0.43641%0.405SS..EExtended strand (participates in β ladder)trans-134.4145.5174.855.70000110C112 S113T95-C112 WeakPolarHBondContact O-CA 3.37Å; T95-S113 PolarHBondContact N-O 2.83Å; T95-S113 PolarHBondContact O-N 2.95Å; T95-S113 WeakPolarHBondContact OG1-CB 3.42Å
96I97.7Very high90.8Very high26 Ų2680.6 Ų80.613%0.13342%0.415CS..EExtended strand (participates in β ladder)trans-112.2134173.3-61176.7000108.8L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.54Å; I96-V111 WeakPolarHBondContact CA-O 3.28Å; I96-W126 HydrophobicContact CD1-CH2 3.85Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.03Å; I96-W126 HydrophobicContact CG2-CH2 3.88Å; I96-C168 HydrophobicContact CD1-CB 3.65Å; I96-C168 HydrophobicContact CG1-CB 3.99Å; I96-V181 HydrophobicContact CB-CG1 4.5Å; I96-V181 HydrophobicContact CD1-CB 3.94Å; I96-V181 HydrophobicContact CD1-CG1 3.83Å; I96-V181 WeakPolarHBondContact CD1-O 3.35Å; I96-V181 HydrophobicContact CG1-CB 4.22Å; I96-V181 HydrophobicContact CG1-CG1 3.91Å; I96-W183 HydrophobicContact CB-CB 4.19Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.86Å
97S95Very high90.9Very high51 Ų5183 Ų8336%0.35742%0.424SS..EExtended strand (participates in β ladder)trans-145.9143.2173.857.70000111.1V111S97-V111 PolarHBondContact N-O 2.85Å; S97-V111 WeakPolarHBondContact O-CB 3.42Å; S97-V111 PolarHBondContact O-N 3Å
98P94.8Very high91Very high45 Ų4578.5 Ų78.529%0.29240%0.404SS..EExtended strand (participates in β ladder)trans-74.3145.917133.1-35.1000109.9R100 L109 L110P98-R100 WeakPolarHBondContact CB-O 3.18Å; P98-R100 PolarHBondContact O-N 2.89Å; P98-L109 CarbonylContact C-O 3.59Å; P98-L110 HydrophobicContact CB-CD1 4.36Å
99S90.2Very high91Very high57 Ų5775.9 Ų75.940%0.39940%0.397SS..SBendtrans-65.8-25.3179.474.80000113.2N108 L109S99-N108 PolarHBondContact OG-OD1 2.8Å; S99-L109 WeakPolarHBondContact CB-O 3.08Å; S99-L109 PolarHBondContact N-O 3.38Å
100R87.2Confident91Very high196 Ų19670.6 Ų70.674%0.7438%0.378SS*.SBendtrans-145.8162.2-179.7-59.1-178.4-167.5-167.32.9109.6P98 E102 N108P98-R100 WeakPolarHBondContact CB-O 3.18Å; P98-R100 PolarHBondContact O-N 2.89Å; R100-E102 PolarHBondContact O-N 3.24Å; R100-N108 PolarHBondContact N-OD1 2.77Å; R100-N108 PolarHBondContact O-ND2 3.33Å
101T83.4Confident91Very high139 Ų13969.7 Ų69.785%0.85337%0.372SS*.  trans-49.9129.9173.5-49.90000110.6
102E78.6Confident91Very high86 Ų8664 Ų6440%0.40235%0.345SS..  trans-71.1138.4-173.6-164-167.9162.800112R100 P160 W183R100-E102 PolarHBondContact O-N 3.24Å; E102-P160 HydrophobicContact CG-CG 4.01Å; E102-W183 HydrophobicContact CG-CH2 4.1Å; E102-W183 HydrophobicContact CG-CZ2 4.25Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.41Å; E102-W183 WeakPolarHBondContact OE2-CH2 3.12Å; E102-W183 VanDerWaalsContact OE2-CZ2 3.23Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.39Å
103A79.7Confident91Very high46 Ų4664.6 Ų64.638%0.3835%0.35SS..  trans-137.7125167.400000108.5H106A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.41Å; A103-H106 PolarHBondContact O-N 3.43Å; A103-H106 VanDerWaalsContact O-N 3.13Å
104L77.4Confident91Very high81 Ų8161 Ų6142%0.42433%0.328SS..THydrogen-bonded Turntrans-57.2141179.9-69173.8000110.8H106L104-H106 PolarHBondContact O-CD2 2.96Å; L104-H106 PolarHBondContact O-N 3.22Å
105N82.4Confident91Very high117 Ų11761.5 Ų61.563%0.62633%0.33SS*.THydrogen-bonded Turntrans61.513.8-177.4-48.5-57.2000115.2P160N105-P160 PolarHBondContact N-O 3.27Å
106H84.4Confident91Very high126 Ų12661.6 Ų61.658%0.58333%0.328SS*.SBendtrans-109.3142.3170.2-70.6-86.7000111A103 L104 N108 P160A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.41Å; A103-H106 PolarHBondContact O-N 3.43Å; A103-H106 VanDerWaalsContact O-N 3.13Å; L104-H106 PolarHBondContact O-CD2 2.96Å; L104-H106 PolarHBondContact O-N 3.22Å; H106-N108 PolarHBondContact O-N 3.47Å; H106-P160 WeakPolarHBondContact O-CD 3.42Å
107H88.5Confident91.1Very high120 Ų12060.3 Ų60.356%0.55632%0.322SS*.  trans-59.8133.4176.9176.9-82.6000111.6M158H107-M158 WeakPolarHBondContact CA-O 3.46Å
108N91.7Very high91.2Very high8 Ų859.6 Ų59.64%0.04331%0.312CS..EExtended strand (participates in β ladder)trans-143.6170.7173.7-154.3-12.5000110.5S99 R100 H106 M158S99-N108 PolarHBondContact OG-OD1 2.8Å; R100-N108 PolarHBondContact N-OD1 2.77Å; R100-N108 PolarHBondContact O-ND2 3.33Å; H106-N108 PolarHBondContact O-N 3.47Å; N108-M158 HydrophobicContact CB-CE 4.4Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.36Å; N108-M158 PolarHBondContact O-N 3.33Å; N108-M158 VanDerWaalsContact O-O 3.06Å
109L94.2Very high91.3Very high52 Ų5258 Ų5827%0.27230%0.301SS..EExtended strand (participates in β ladder)trans-114.7127.8169.8-76.1162.6000108.4P98 S99 M155 L156 E157P98-L109 CarbonylContact C-O 3.59Å; S99-L109 WeakPolarHBondContact CB-O 3.08Å; S99-L109 PolarHBondContact N-O 3.38Å; L109-M155 HydrophobicContact CD2-CB 4.41Å; L109-L156 WeakPolarHBondContact CA-O 3.44Å; L109-E157 HydrophobicContact CD2-CB 4.26Å; L109-E157 HydrophobicContact CD2-CG 3.46Å; L109-E157 VanDerWaalsContact CD2-CG 3.46Å
110L96.2Very high91.6Very high0 Ų056 Ų560%029%0.29CS..EExtended strand (participates in β ladder)trans-97.1127.2171.1-162.665.2000108.8I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD1 3.55Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.54Å; P98-L110 HydrophobicContact CB-CD1 4.36Å; L110-W126 HydrophobicContact CB-CH2 4.23Å; L110-W126 HydrophobicContact CB-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CH2 3.47Å; L110-W126 VanDerWaalsContact CD2-CH2 3.47Å; L110-W126 HydrophobicContact CD2-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CZ3 3.58Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.27Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.49Å; L110-L156 PolarHBondContact N-O 2.92Å; L110-L156 PolarHBondContact O-N 3.44Å; L110-M158 HydrophobicContact CB-CE 4.27Å; L110-M158 HydrophobicContact CB-CG 4.27Å; L110-M158 HydrophobicContact CD1-CE 4.29Å; L110-Y166 HydrophobicContact CD2-CD1 4.37Å; L110-Y166 HydrophobicContact CD2-CD2 4.45Å; L110-Y166 HydrophobicContact CD2-CG 3.88Å; L110-W183 HydrophobicContact CD1-CD2 3.61Å; L110-W183 HydrophobicContact CD1-CE3 4.03Å; L110-W183 HydrophobicContact CD1-CG 3.83Å; L110-W183 HydrophobicContact CD1-CZ2 4.34Å; L110-W183 HydrophobicContact CD2-CB 4.19Å; L110-W183 HydrophobicContact CD2-CD2 4.07Å; L110-W183 HydrophobicContact CD2-CE3 3.88Å; L110-W183 HydrophobicContact CD2-CG 4.22Å
111V97.9Very high92Very high21 Ų2151.8 Ų51.813%0.12728%0.278CS..EExtended strand (participates in β ladder)trans-110.6117.4-173.1-169.80000109.3I96 S97 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.28Å; S97-V111 PolarHBondContact N-O 2.85Å; S97-V111 WeakPolarHBondContact O-CB 3.42Å; S97-V111 PolarHBondContact O-N 3Å; V111-L153 HydrophobicContact CG1-CB 4.28Å; V111-L153 HydrophobicContact CG1-CD2 4.49Å; V111-M155 HydrophobicContact CB-CG 4.45Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.1Å
112C98.5Very high92.8Very high0 Ų047.1 Ų47.10%025%0.248CC..EExtended strand (participates in β ladder)trans-91.8104.9166.7-176.50000108.4T95 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.37Å; C112-W126 HydrophobicContact CB-CH2 3.99Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; C112-V154 WeakPolarHBondContact CB-O 3.23Å; C112-V154 PolarHBondContact N-O 3.41Å; C112-V154 PolarHBondContact O-N 3.06Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.34Å; C112-C168 WeakPolarHBondContact SG-CB 3.25Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.06Å
113S98.5Very high93.7Very high21 Ų2147.6 Ų47.615%0.14725%0.249CC..EExtended strand (participates in β ladder)trans-89.8114.3177-59.30000108.8V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.43Å; T95-S113 PolarHBondContact N-O 2.83Å; T95-S113 PolarHBondContact O-N 2.95Å; T95-S113 WeakPolarHBondContact OG1-CB 3.42Å; S113-L153 WeakPolarHBondContact OG-CD2 3.46Å
114V98.8Very high94.6Very high0 Ų046.8 Ų46.80%024%0.239CC..EExtended strand (participates in β ladder)trans-113109.9178.5-1730000108.6P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.48Å; P92-V114 VanDerWaalsContact CB-CG1 3.48Å; P92-V114 HydrophobicContact CG-CG1 4.36Å; T93-V114 WeakPolarHBondContact O-CA 3.31Å; V94-V114 HydrophobicContact CG1-CG2 4.41Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V94-V114 HydrophobicContact CG2-CG2 4.4Å; V114-F117 HydrophobicContact CB-CE1 4.43Å; V114-F117 HydrophobicContact CG1-CD1 3.9Å; V114-F117 HydrophobicContact CG1-CE1 3.92Å; V114-F117 WeakPolarHBondContact O-CE1 3.37Å; V114-I122 HydrophobicContact CB-CD1 4.47Å; V114-I122 HydrophobicContact CG1-CD1 3.45Å; V114-I122 VanDerWaalsContact CG1-CD1 3.45Å; V114-V124 HydrophobicContact CG2-CG1 4.38Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; V114-Q151 CarbonylContact O-C 3.6Å; V114-Q151 VanDerWaalsContact O-CA 3.24Å; V114-Q151 WeakPolarHBondContact O-CA 3.46Å; V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.37Å; V114-I152 PolarHBondContact O-N 2.73Å; V114-V170 HydrophobicContact CG1-CG1 4.17Å; V114-V170 HydrophobicContact CG2-CG2 3.83Å
115T98.6Very high95.6Very high28 Ų2845.4 Ų45.417%0.17223%0.228CC..EExtended strand (participates in β ladder)trans-124.7164.5-169.366.20000112.7P92 T93 F117 Q151P92-T115 WeakPolarHBondContact CA-O 3.39Å; T93-T115 PolarHBondContact N-O 2.94Å; T93-T115 PolarHBondContact O-N 3.43Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 2.84Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å
116D98.1Very high96.4Very high73 Ų7339.9 Ų39.939%0.3920%0.198SC..EExtended strand (participates in β ladder)trans61.726.3166.4-48.1-52.4000115.6V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.42Å; D116-F150 PolarHBondContact N-O 3.35Å; D116-F150 VanDerWaalsContact N-O 3.08Å
117F98.4Very high97Very high0 Ų035.4 Ų35.40%018%0.177CC..EExtended strand (participates in β ladder)trans-101.6157.6-177.865.4-88.6000113.8V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.2Å; P92-F117 HydrophobicContact CB-CB 3.79Å; P92-F117 HydrophobicContact CB-CD1 4.2Å; P92-F117 HydrophobicContact CB-CG 4.29Å; P92-F117 HydrophobicContact CG-CB 4.41Å; V114-F117 HydrophobicContact CB-CE1 4.43Å; V114-F117 HydrophobicContact CG1-CD1 3.9Å; V114-F117 HydrophobicContact CG1-CE1 3.92Å; V114-F117 WeakPolarHBondContact O-CE1 3.37Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 2.84Å; F117-P119 WeakPolarHBondContact CD2-O 3.27Å; F117-I122 HydrophobicContact CD1-CD1 3.99Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.95Å; F117-I122 HydrophobicContact CE1-CD1 3.79Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.86Å; F117-I122 HydrophobicContact CG-CD1 4.07Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.68Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; F117-L142 HydrophobicContact CE2-CD1 4.06Å; F117-L142 HydrophobicContact CZ-CD1 3.62Å; F117-T149 CarbonylContact O-C 3.5Å; F117-T149 WeakPolarHBondContact O-CA 3.46Å; F117-F150 VanDerWaalsContact CD1-O 3.28Å; F117-F150 WeakPolarHBondContact CD1-O 3.31Å; F117-F150 HydrophobicContact CD2-CB 4.11Å; F117-F150 HydrophobicContact CE1-CB 4.22Å; F117-F150 WeakPolarHBondContact CE1-O 3.45Å; F117-F150 HydrophobicContact CE2-CB 3.71Å; F117-F150 HydrophobicContact CZ-CB 3.77Å; F117-F150 PolarHBondContact N-O 3.04Å; F117-F150 PolarHBondContact O-N 3.22Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.09Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.7Å
118Y97.6Very high97.4Very high35 Ų3532.7 Ų32.714%0.13716%0.162CC..BIsolated β-bridgetrans-154.9139.6171.3-175.9-82.7000110.2R88 R89 V90 W148 F150 H172R88-Y118 HydrophobicContact CB-CD1 3.83Å; R88-Y118 HydrophobicContact CB-CE1 3.77Å; R88-Y118 HydrophobicContact CG-CD1 3.77Å; R88-Y118 HydrophobicContact CG-CE1 4.16Å; R88-Y118 WeakPolarHBondContact O-CD1 3.26Å; R89-Y118 CarbonylContact C-O 3.52Å; R89-Y118 WeakPolarHBondContact CA-O 3.3Å; V90-Y118 PolarHBondContact N-O 2.93Å; V90-Y118 PolarHBondContact O-N 2.95Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; Y118-W148 WeakPolarHBondContact CB-O 3.13Å; Y118-W148 WeakPolarHBondContact CD2-O 3.29Å; Y118-W148 HydrophobicContact CE2-CE3 4.13Å; Y118-F150 AromaticContact CD2-CD2 3.98Å; Y118-F150 HydrophobicContact CD2-CD2 3.98Å; Y118-F150 AromaticContact CD2-CE2 3.56Å; Y118-F150 HydrophobicContact CD2-CE2 3.56Å; Y118-F150 AromaticContact CE2-CE2 3.85Å; Y118-F150 HydrophobicContact CE2-CE2 3.85Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.93Å
119P96.7Very high97.6Very high12 Ų1236 Ų368%0.07818%0.18CC..SBendcis-76.3179.13.933.3-39.7000113.6F117 Q121 H172F117-P119 WeakPolarHBondContact CD2-O 3.27Å; P119-Q121 VanDerWaalsContact C-N 3.27Å; P119-Q121 HydrophobicContact CG-CG 4.43Å; P119-Q121 VanDerWaalsContact CG-OE1 3.22Å; P119-Q121 PolarHBondContact O-N 2.84Å; P119-H172 PolarHBondContact O-NE2 2.91Å
120G96.9Very high97.6Very high15 Ų1540.3 Ų40.316%0.15520%0.203CC..SBendtrans-70.4-15.8-175.400000115.5I122 L142G120-I122 PolarHBondContact O-N 2.03Å; G120-L142 WeakPolarHBondContact O-CD2 3.3Å
121Q96.4Very high97.7Very high107 Ų10747 Ų4750%0.524%0.235SC..  trans-72.3120.5177.574.4-89.84.100110.9P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.27Å; P119-Q121 HydrophobicContact CG-CG 4.43Å; P119-Q121 VanDerWaalsContact CG-OE1 3.22Å; P119-Q121 PolarHBondContact O-N 2.84Å; Q121-H172 PolarHBondContact O-CD2 3.34Å; Q121-P173 HydrophobicContact CG-CG 3.84Å; Q121-P173 WeakPolarHBondContact O-CD 3.41Å
122I98.4Very high97.6Very high41 Ų4150.5 Ų50.521%0.2125%0.249CC..  trans-147.7152-177-165.8164000109.7V114 F117 G120 V124 I152 V170 H172V114-I122 HydrophobicContact CB-CD1 4.47Å; V114-I122 HydrophobicContact CG1-CD1 3.45Å; V114-I122 VanDerWaalsContact CG1-CD1 3.45Å; F117-I122 HydrophobicContact CD1-CD1 3.99Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.95Å; F117-I122 HydrophobicContact CE1-CD1 3.79Å; F117-I122 HydrophobicContact CE2-CB 3.82Å; F117-I122 HydrophobicContact CE2-CD1 3.76Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.86Å; F117-I122 HydrophobicContact CG-CD1 4.07Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.68Å; F117-I122 HydrophobicContact CZ-CG2 3.78Å; G120-I122 PolarHBondContact O-N 2.03Å; I122-V124 HydrophobicContact CD1-CG2 4.26Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; I122-I152 HydrophobicContact CG2-CG2 4.19Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.12Å; I122-H172 HydrophobicContact CD1-CB 4.49Å; I122-H172 HydrophobicContact CG1-CB 4.26Å
123K98.5Very high97.5Very high97 Ų9753 Ų5342%0.42226%0.261SS..EExtended strand (participates in β ladder)trans-127.7123.1172.4177.4-178.3174.3-145.40108.9E171K123-E171 HydrophobicContact CB-CB 4.21Å; K123-E171 WeakPolarHBondContact CE-OE1 3.4Å; K123-E171 PolarHBondContact N-O 3.4Å; K123-E171 IonicContact NZ-OE1 3.41Å; K123-E171 PolarHBondContact NZ-OE1 3.08Å; K123-E171 IonicContact NZ-OE2 3.68Å; K123-E171 PolarHBondContact O-N 3.2Å
124V98.6Very high97.5Very high28 Ų2857.2 Ų57.217%0.1729%0.286CS..EExtended strand (participates in β ladder)trans-125130.2-177.4-1770000107.7V114 I122 I152 V154 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.38Å; V114-V124 HydrophobicContact CG2-CG2 4.05Å; I122-V124 HydrophobicContact CD1-CG2 4.26Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; V124-I152 HydrophobicContact CG2-CG2 4.33Å; V124-V154 HydrophobicContact CB-CB 4.45Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.82Å; V124-V154 HydrophobicContact CG1-CG1 4.22Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.25Å; V124-H169 CarbonylContact C-O 3.55Å; V124-H169 WeakPolarHBondContact CA-O 3.29Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.48Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å
125R98.5Very high97.3Very high52 Ų5260.7 Ų60.720%0.19631%0.314CS..EExtended strand (participates in β ladder)trans-133.6148.2-177.7-68.4-176.5-76.1155.54110.4F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.49Å; R125-F127 HydrophobicContact CB-CE2 3.82Å; R125-E132 WeakPolarHBondContact CD-OE1 3.03Å; R125-E132 IonicContact CZ-OE2 3.96Å; R125-E132 IonicContact NH1-OE2 2.88Å; R125-E132 PolarHBondContact NH1-OE2 3.35Å; R125-H169 HydrophobicContact CB-CB 4.4Å; R125-H169 PolarHBondContact N-O 3.28Å; R125-H169 PolarHBondContact NH2-NE2 2.85Å; R125-H169 PolarHBondContact O-N 3.41Å; R125-E171 IonicContact CZ-OE1 3.33Å; R125-E171 IonicContact NE-OE1 2.93Å; R125-E171 PolarHBondContact NE-OE1 3.16Å; R125-E171 IonicContact NH2-OE1 2.87Å; R125-E171 PolarHBondContact NH2-OE1 2.77Å
126W98.5Very high97.1Very high1 Ų160.7 Ų60.70%0.00432%0.32CS..EExtended strand (participates in β ladder)trans-101.3143.8172.3-83.4109.8000110.2I96 L110 C112 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.85Å; I96-W126 HydrophobicContact CD1-CZ3 3.9Å; I96-W126 HydrophobicContact CG1-CH2 4.03Å; I96-W126 HydrophobicContact CG2-CH2 3.88Å; L110-W126 HydrophobicContact CB-CH2 4.23Å; L110-W126 HydrophobicContact CB-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CH2 3.47Å; L110-W126 VanDerWaalsContact CD2-CH2 3.47Å; L110-W126 HydrophobicContact CD2-CZ2 4.37Å; L110-W126 HydrophobicContact CD2-CZ3 3.58Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.27Å; C112-W126 HydrophobicContact CB-CH2 3.99Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; W126-E133 HydrophobicContact CB-CB 4.21Å; W126-E133 PolarHBondContact O-N 3.21Å; W126-V137 HydrophobicContact CB-CG2 4.28Å; W126-V154 PolarHBondContact NE1-O 3.07Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; W126-L156 HydrophobicContact CB-CD2 4.22Å; W126-L156 HydrophobicContact CD2-CB 4Å; W126-L156 HydrophobicContact CD2-CD2 4.14Å; W126-L156 HydrophobicContact CE3-CD2 4.25Å; W126-L156 HydrophobicContact CG-CB 3.94Å; W126-L156 HydrophobicContact CG-CD2 4.15Å; W126-L156 HydrophobicContact CG-CG 4.49Å; W126-L156 HydrophobicContact CZ2-CB 4.48Å; W126-T167 CarbonylContact C-O 3.56Å; W126-T167 WeakPolarHBondContact CA-O 3.45Å; W126-C168 HydrophobicContact CE3-CB 4.32Å; W126-C168 HydrophobicContact CH2-CB 4.09Å; W126-C168 HydrophobicContact CZ2-CB 4.49Å; W126-C168 HydrophobicContact CZ3-CB 4Å
127F98.2Very high97.1Very high33 Ų3359.5 Ų59.515%0.14532%0.316CS..EExtended strand (participates in β ladder)trans-129.3146.7169.7-66.4-105000109.1R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.49Å; R125-F127 HydrophobicContact CB-CE2 3.82Å; F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.4Å; F127-E132 HydrophobicContact CD1-CB 4.01Å; F127-E132 HydrophobicContact CE1-CB 3.64Å; F127-E132 HydrophobicContact CE1-CG 4.22Å; F127-E132 HydrophobicContact CE2-CG 4.49Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.09Å; F127-Y166 CarbonylContact O-C 3.56Å; F127-Y166 WeakPolarHBondContact O-CA 3.36Å; F127-T167 PolarHBondContact N-O 3.46Å; F127-T167 PolarHBondContact O-N 3.45Å; F127-H169 HydrophobicContact CD2-CB 3.91Å; F127-H169 HydrophobicContact CE2-CB 3.63Å; F127-H169 AromaticContact CE2-ND1 3.98Å
128R96.8Very high97Very high62 Ų6263.2 Ų63.223%0.23434%0.338CS..EExtended strand (participates in β ladder)trans-126121.5168.3179.9-175.6176.9177.82.8107.8D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.16Å; R128-Q131 PolarHBondContact N-O 2.92Å; R128-Q131 PolarHBondContact O-N 2.78Å; R128-E133 HydrophobicContact CB-CG 3.6Å; R128-D164 IonicContact CZ-OD1 3.41Å; R128-D164 IonicContact CZ-OD2 3.17Å; R128-D164 IonicContact NE-OD1 3.5Å; R128-D164 PolarHBondContact NE-OD1 3.39Å; R128-D164 IonicContact NE-OD2 3.6Å; R128-D164 PolarHBondContact NE-OD2 3.21Å; R128-D164 IonicContact NH2-OD1 2.78Å; R128-D164 PolarHBondContact NH2-OD1 3.24Å; R128-D164 IonicContact NH2-OD2 2.67Å; R128-D164 PolarHBondContact NH2-OD2 2.94Å; R128-V165 WeakPolarHBondContact CA-O 3.22Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.2Å; R128-Y166 HydrophobicContact CG-CD1 4.24Å; R128-Y166 HydrophobicContact CG-CE1 3.9Å
129N95.6Very high97Very high77 Ų7764.9 Ų64.941%0.41236%0.355SS..THydrogen-bonded Turntrans49.249.1-179-52.7-36000111.9Q131 D164 V165N129-Q131 PolarHBondContact O-N 3.42Å; N129-Q131 VanDerWaalsContact O-N 3.15Å; N129-D164 PolarHBondContact ND2-OD1 2.9Å; N129-V165 PolarHBondContact N-O 3.47Å; N129-V165 PolarHBondContact OD1-N 3.25Å
130D94.4Very high97Very high143 Ų14365.9 Ų65.977%0.76536%0.361SS*.THydrogen-bonded Turntrans64.46.2-177.3-56.5-49.5000116.8R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.16Å
131Q96.8Very high97.1Very high142 Ų14270.5 Ų70.566%0.66439%0.388SS*.EExtended strand (participates in β ladder)trans-101.6130.6174.4-61.1-168.8-4.100110.8F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.51Å; F127-Q131 WeakPolarHBondContact CA-O 3.4Å; R128-Q131 PolarHBondContact N-O 2.92Å; R128-Q131 PolarHBondContact O-N 2.78Å; N129-Q131 PolarHBondContact O-N 3.42Å; N129-Q131 VanDerWaalsContact O-N 3.15Å; Q131-E133 PolarHBondContact O-N 3.08Å
132E97.6Very high97.2Very high93 Ų9368.7 Ų68.744%0.43538%0.381SS..EExtended strand (participates in β ladder)trans-66.2122.6-179.5-171.2168.815700110.4R125 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3.03Å; R125-E132 IonicContact CZ-OE2 3.96Å; R125-E132 IonicContact NH1-OE2 2.88Å; R125-E132 PolarHBondContact NH1-OE2 3.35Å; F127-E132 HydrophobicContact CD1-CB 4.01Å; F127-E132 HydrophobicContact CE1-CB 3.64Å; F127-E132 HydrophobicContact CE1-CG 4.22Å; F127-E132 HydrophobicContact CE2-CG 4.49Å; F127-E132 HydrophobicContact CZ-CB 4.03Å; F127-E132 HydrophobicContact CZ-CG 4.09Å; E132-T134 HydrophobicContact CG-CG2 4.4Å
133E96.6Very high97.1Very high54 Ų5469.8 Ų69.825%0.25239%0.387SS..EExtended strand (participates in β ladder)trans-97.3123.8178-71.2-68.4-17900109.6W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.21Å; W126-E133 PolarHBondContact O-N 3.21Å; R128-E133 HydrophobicContact CB-CG 3.6Å; Q131-E133 PolarHBondContact O-N 3.08Å; E133-V137 WeakPolarHBondContact O-CG2 3.4Å; E133-L156 HydrophobicContact CB-CD1 4.16Å
134T96.6Very high97.1Very high109 Ų10974.6 Ų74.667%0.66940%0.402SS*.  trans-122-23.7177.356.20000112.3E132E132-T134 HydrophobicContact CG-CG2 4.4Å
135A95.8Very high97Very high72 Ų7275.9 Ų75.960%0.59541%0.408SS*.THydrogen-bonded Turntrans-72.9136.6173.800000109.9V137A135-V137 PolarHBondContact O-N 3.38Å
136G93.8Very high96.9Very high28 Ų2877 Ų7729%0.28944%0.437SS..THydrogen-bonded Turntrans71.38179.600000114.7E157G136-E157 PolarHBondContact O-N 2.95Å
137V97.7Very high96.8Very high49 Ų4981.3 Ų81.330%0.29746%0.46SS..EExtended strand (participates in β ladder)trans-85.3125.3174.7179.80000110.3W126 E133 A135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.28Å; E133-V137 WeakPolarHBondContact O-CG2 3.4Å; A135-V137 PolarHBondContact O-N 3.38Å; V137-V154 HydrophobicContact CG1-CG1 3.68Å; V137-M155 CarbonylContact C-O 3.58Å; V137-M155 VanDerWaalsContact CA-O 3.29Å; V137-M155 WeakPolarHBondContact CA-O 3Å; V137-L156 HydrophobicContact CG2-CD1 3.72Å
138V97.3Very high96.6Very high78 Ų7886.6 Ų86.647%0.47348%0.479SS..EExtended strand (participates in β ladder)trans-130.5140.6177.8-175.20000109.3M155V138-M155 HydrophobicContact CB-CE 4.5Å; V138-M155 HydrophobicContact CG1-CE 4.34Å; V138-M155 PolarHBondContact N-O 3.05Å; V138-M155 PolarHBondContact O-N 2.85Å
139S97.4Very high96.6Very high70 Ų7084.3 Ų84.349%0.4947%0.472SS..EExtended strand (participates in β ladder)trans-124.1151.6176.661.70000112.6L153S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.47Å
140T97.4Very high96.8Very high33 Ų3381.7 Ų81.720%0.20246%0.457CS..PPolyproline II helixtrans-70.3158.816561.50000110L153 M155T140-L153 HydrophobicContact CG2-CB 3.88Å; T140-L153 HydrophobicContact CG2-CD1 4.24Å; T140-L153 HydrophobicContact CG2-CG 4.26Å; T140-L153 PolarHBondContact N-O 3.29Å; T140-L153 PolarHBondContact OG1-N 2.92Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å; T140-M155 HydrophobicContact CG2-CE 4.21Å
141P97.9Very high97Very high111 Ų11177.7 Ų77.772%0.72143%0.433SS*.PPolyproline II helixtrans-53.1153.2158.2-21.833.5000110.3I143P141-I143 PolarHBondContact O-N 3.06Å
142L97.8Very high97.1Very high69 Ų6972 Ų7236%0.36141%0.407SS..PPolyproline II helixtrans-62.9122172.2-175.572.2000109.8F117 G120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.06Å; F117-L142 HydrophobicContact CZ-CD1 3.62Å; G120-L142 WeakPolarHBondContact O-CD2 3.3Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.17Å; L142-F150 HydrophobicContact CD1-CG 4.4Å; L142-F150 HydrophobicContact CD2-CD1 3.55Å; L142-F150 HydrophobicContact CD2-CE1 3.76Å; L142-F150 HydrophobicContact CD2-CG 4.29Å; L142-F150 HydrophobicContact CG-CB 4.42Å; L142-F150 HydrophobicContact CG-CD1 3.67Å; L142-F150 HydrophobicContact CG-CE1 4.32Å; L142-F150 HydrophobicContact CG-CG 4.38Å; L142-I152 HydrophobicContact CD1-CB 4.37Å
143I98.1Very high97.1Very high65 Ų6570 Ų7033%0.33340%0.399SS..EExtended strand (participates in β ladder)trans-94.9133.3-176.8-61.1160.8000109.1P141 F150 Q151P141-I143 PolarHBondContact O-N 3.06Å; I143-F150 VanDerWaalsContact O-CA 3.24Å; I143-F150 WeakPolarHBondContact O-CA 3.41Å; I143-F150 WeakPolarHBondContact O-CD1 3.48Å; I143-Q151 HydrophobicContact CB-CG 3.61Å; I143-Q151 HydrophobicContact CD1-CG 4.02Å; I143-Q151 HydrophobicContact CG1-CG 4.39Å; I143-Q151 HydrophobicContact CG2-CG 3.84Å; I143-Q151 PolarHBondContact N-O 2.8Å; I143-Q151 PolarHBondContact O-N 2.85Å
144R97.9Very high97.2Very high198 Ų19867.8 Ų67.875%0.74739%0.389SS*.EExtended strand (participates in β ladder)trans-96.1121.6171.2-83-179.4-103.7-100.3-1109.5F150R144-F150 HydrophobicContact CG-CD1 3.69Å; R144-F150 HydrophobicContact CG-CE1 3.26Å; R144-F150 HydrophobicContact CG-CZ 4.07Å
145N97Very high97.2Very high54 Ų5464.7 Ų64.729%0.28937%0.368SS..  trans-80.1-19.5-176.2-66.2-21.1000113.5D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.27Å; N145-D147 WeakPolarHBondContact CB-OD1 3.39Å; N145-T149 PolarHBondContact N-O 3.45Å; N145-T149 VanDerWaalsContact N-O 3.13Å; N145-T149 PolarHBondContact ND2-OG1 3.38Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.44Å; N145-Q151 PolarHBondContact OD1-NE2 2.94Å
146G96.1Very high97.3Very high77 Ų7761.4 Ų61.479%0.79434%0.34SS*.SBendtrans90.4-2-178.900000114.6
147D95.8Very high97.5Very high91 Ų9165 Ų6549%0.48735%0.35SS..SBendtrans-11522.5-179.366.7-7.9000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.27Å; N145-D147 WeakPolarHBondContact CB-OD1 3.39Å; D147-T149 VanDerWaalsContact C-N 3.3Å; D147-T149 WeakPolarHBondContact OD1-CB 3.15Å; D147-T149 PolarHBondContact OD1-N 3.37Å; D147-T149 PolarHBondContact OD1-OG1 2.61Å; D147-T149 PolarHBondContact OD2-OG1 3.38Å
148W94.4Very high97.2Very high144 Ų14463.1 Ų63.155%0.54534%0.338SS..SBendtrans67.622.8-172.4-58.678.7000115.2I85 Y118I85-W148 HydrophobicContact CD1-CH2 4.16Å; I85-W148 HydrophobicContact CG1-CH2 4.48Å; I85-W148 HydrophobicContact CG2-CE3 4.43Å; I85-W148 HydrophobicContact CG2-CH2 3.92Å; I85-W148 HydrophobicContact CG2-CZ3 3.49Å; I85-W148 VanDerWaalsContact CG2-CZ3 3.49Å; Y118-W148 WeakPolarHBondContact CB-O 3.13Å; Y118-W148 WeakPolarHBondContact CD2-O 3.29Å; Y118-W148 HydrophobicContact CE2-CE3 4.13Å
149T97.7Very high97Very high14 Ų1462.2 Ų62.29%0.08633%0.332CS..  trans-120.2164.4167.271.20000112.2F117 N145 D147F117-T149 CarbonylContact O-C 3.5Å; F117-T149 WeakPolarHBondContact O-CA 3.46Å; N145-T149 PolarHBondContact N-O 3.45Å; N145-T149 VanDerWaalsContact N-O 3.13Å; N145-T149 PolarHBondContact ND2-OG1 3.38Å; D147-T149 VanDerWaalsContact C-N 3.3Å; D147-T149 WeakPolarHBondContact OD1-CB 3.15Å; D147-T149 PolarHBondContact OD1-N 3.37Å; D147-T149 PolarHBondContact OD1-OG1 2.61Å; D147-T149 PolarHBondContact OD2-OG1 3.38Å
150F98.4Very high96.5Very high22 Ų2259 Ų5910%0.09631%0.31CS..EExtended strand (participates in β ladder)trans-123.7161.1177.1-65-93.4000110.6D116 F117 Y118 L142 I143 R144D116-F150 PolarHBondContact N-O 3.35Å; D116-F150 VanDerWaalsContact N-O 3.08Å; F117-F150 VanDerWaalsContact CD1-O 3.28Å; F117-F150 WeakPolarHBondContact CD1-O 3.31Å; F117-F150 HydrophobicContact CD2-CB 4.11Å; F117-F150 HydrophobicContact CE1-CB 4.22Å; F117-F150 WeakPolarHBondContact CE1-O 3.45Å; F117-F150 HydrophobicContact CE2-CB 3.71Å; F117-F150 HydrophobicContact CZ-CB 3.77Å; F117-F150 PolarHBondContact N-O 3.04Å; F117-F150 PolarHBondContact O-N 3.22Å; Y118-F150 AromaticContact CD2-CD2 3.98Å; Y118-F150 HydrophobicContact CD2-CD2 3.98Å; Y118-F150 AromaticContact CD2-CE2 3.56Å; Y118-F150 HydrophobicContact CD2-CE2 3.56Å; Y118-F150 AromaticContact CE2-CE2 3.85Å; Y118-F150 HydrophobicContact CE2-CE2 3.85Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.17Å; L142-F150 HydrophobicContact CD1-CG 4.4Å; L142-F150 HydrophobicContact CD2-CD1 3.55Å; L142-F150 HydrophobicContact CD2-CE1 3.76Å; L142-F150 HydrophobicContact CD2-CG 4.29Å; L142-F150 HydrophobicContact CG-CB 4.42Å; L142-F150 HydrophobicContact CG-CD1 3.67Å; L142-F150 HydrophobicContact CG-CE1 4.32Å; L142-F150 HydrophobicContact CG-CG 4.38Å; I143-F150 VanDerWaalsContact O-CA 3.24Å; I143-F150 WeakPolarHBondContact O-CA 3.41Å; I143-F150 WeakPolarHBondContact O-CD1 3.48Å; R144-F150 HydrophobicContact CG-CD1 3.69Å; R144-F150 HydrophobicContact CG-CE1 3.26Å; R144-F150 HydrophobicContact CG-CZ 4.07Å
151Q98.5Very high96.2Very high59 Ų5962.7 Ų62.728%0.27633%0.325SS..EExtended strand (participates in β ladder)trans-142.8154.5168.263.1-176.1-26.400111.1V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.6Å; V114-Q151 VanDerWaalsContact O-CA 3.24Å; V114-Q151 WeakPolarHBondContact O-CA 3.46Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å; I143-Q151 HydrophobicContact CB-CG 3.61Å; I143-Q151 HydrophobicContact CD1-CG 4.02Å; I143-Q151 HydrophobicContact CG1-CG 4.39Å; I143-Q151 HydrophobicContact CG2-CG 3.84Å; I143-Q151 PolarHBondContact N-O 2.8Å; I143-Q151 PolarHBondContact O-N 2.85Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.44Å; N145-Q151 PolarHBondContact OD1-NE2 2.94Å
152I98.6Very high95.9Very high21 Ų2168.4 Ų68.411%0.10833%0.332CS..EExtended strand (participates in β ladder)trans-147.1141.8174.2-170.2169.5000109.3V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.97Å; V114-I152 PolarHBondContact N-O 3.37Å; V114-I152 PolarHBondContact O-N 2.73Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.09Å; I122-I152 HydrophobicContact CG2-CG2 4.19Å; V124-I152 HydrophobicContact CG2-CG2 4.33Å; L142-I152 HydrophobicContact CD1-CB 4.37Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
153L98.3Very high95.6Very high53 Ų5368.3 Ų68.328%0.27735%0.347SS..EExtended strand (participates in β ladder)trans-108.3128171.7-51.9178.7000108.4V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.28Å; V111-L153 HydrophobicContact CG1-CD2 4.49Å; S113-L153 WeakPolarHBondContact OG-CD2 3.46Å; S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.47Å; T140-L153 HydrophobicContact CG2-CB 3.88Å; T140-L153 HydrophobicContact CG2-CD1 4.24Å; T140-L153 HydrophobicContact CG2-CG 4.26Å; T140-L153 PolarHBondContact N-O 3.29Å; T140-L153 PolarHBondContact OG1-N 2.92Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å
154V98.3Very high95.3Very high6 Ų666.4 Ų66.44%0.03634%0.338CS..EExtended strand (participates in β ladder)trans-119.5113.9175.4-173.60000108.8C112 V124 W126 V137 I152C112-V154 WeakPolarHBondContact CB-O 3.23Å; C112-V154 PolarHBondContact N-O 3.41Å; C112-V154 PolarHBondContact O-N 3.06Å; V124-V154 HydrophobicContact CB-CB 4.45Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.82Å; V124-V154 HydrophobicContact CG1-CG1 4.22Å; V124-V154 HydrophobicContact CG1-CG2 3.64Å; V124-V154 HydrophobicContact CG2-CG2 4.25Å; W126-V154 PolarHBondContact NE1-O 3.07Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; V137-V154 HydrophobicContact CG1-CG1 3.68Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
155M97.9Very high95.3Very high44 Ų4459.8 Ų59.822%0.21732%0.32CS..EExtended strand (participates in β ladder)trans-105.2140-171.2-62.2158.1-78.200109.6L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD2-CB 4.41Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.49Å; V111-M155 HydrophobicContact CB-CG 4.45Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.1Å; V137-M155 CarbonylContact C-O 3.58Å; V137-M155 VanDerWaalsContact CA-O 3.29Å; V137-M155 WeakPolarHBondContact CA-O 3Å; V138-M155 HydrophobicContact CB-CE 4.5Å; V138-M155 HydrophobicContact CG1-CE 4.34Å; V138-M155 PolarHBondContact N-O 3.05Å; V138-M155 PolarHBondContact O-N 2.85Å; T140-M155 HydrophobicContact CG2-CE 4.21Å
156L97.9Very high95.3Very high4 Ų457.4 Ų57.42%0.02131%0.306CS..EExtended strand (participates in β ladder)trans-118.4121.9173.7174.467000109.4L109 L110 W126 E133 V137 M158 Y166L109-L156 WeakPolarHBondContact CA-O 3.44Å; L110-L156 PolarHBondContact N-O 2.92Å; L110-L156 PolarHBondContact O-N 3.44Å; W126-L156 HydrophobicContact CB-CD2 4.22Å; W126-L156 HydrophobicContact CD2-CB 4Å; W126-L156 HydrophobicContact CD2-CD2 4.14Å; W126-L156 HydrophobicContact CE3-CD2 4.25Å; W126-L156 HydrophobicContact CG-CB 3.94Å; W126-L156 HydrophobicContact CG-CD2 4.15Å; W126-L156 HydrophobicContact CG-CG 4.49Å; W126-L156 HydrophobicContact CZ2-CB 4.48Å; E133-L156 HydrophobicContact CB-CD1 4.16Å; V137-L156 HydrophobicContact CG2-CD1 3.72Å; L156-M158 HydrophobicContact CG-CB 4.49Å; L156-M158 PolarHBondContact O-N 3.41Å; L156-Y166 HydrophobicContact CD2-CD1 3.64Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å
157E96.3Very high95.4Very high104 Ų10454.2 Ų54.249%0.48627%0.272SS..EExtended strand (participates in β ladder)trans-67.5123.9165.5-71.6178.9-173.800109.8L109 G136L109-E157 HydrophobicContact CD2-CB 4.26Å; L109-E157 HydrophobicContact CD2-CG 3.46Å; L109-E157 VanDerWaalsContact CD2-CG 3.46Å; G136-E157 PolarHBondContact O-N 2.95Å
158M92Very high95.5Very high9 Ų949.9 Ų49.94%0.04425%0.249CC..EExtended strand (participates in β ladder)trans-145.9161.2-177.564.281150.300112.6H107 N108 L110 L156 P160 Y166 W183H107-M158 WeakPolarHBondContact CA-O 3.46Å; N108-M158 HydrophobicContact CB-CE 4.4Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.36Å; N108-M158 PolarHBondContact O-N 3.33Å; N108-M158 VanDerWaalsContact O-O 3.06Å; L110-M158 HydrophobicContact CB-CE 4.27Å; L110-M158 HydrophobicContact CB-CG 4.27Å; L110-M158 HydrophobicContact CD1-CE 4.29Å; L156-M158 HydrophobicContact CG-CB 4.49Å; L156-M158 PolarHBondContact O-N 3.41Å; M158-P160 HydrophobicContact CE-CB 4.01Å; M158-P160 HydrophobicContact CE-CG 4.16Å; M158-P160 HydrophobicContact SD-CB 3.76Å; M158-P160 WeakPolarHBondContact SD-CD 3.45Å; M158-P160 HydrophobicContact SD-CG 3.78Å; M158-Y166 HydrophobicContact CB-CE1 3.94Å; M158-Y166 HydrophobicContact CG-CE1 4.37Å; M158-W183 HydrophobicContact CE-CE3 4.39Å; M158-W183 HydrophobicContact CE-CH2 3.51Å; M158-W183 HydrophobicContact CE-CZ2 4.33Å; M158-W183 HydrophobicContact CE-CZ3 3.56Å
159T92.6Very high95.7Very high59 Ų5944.7 Ų44.736%0.36223%0.23SC..  trans-129.599.3170.1-61.70000105.9Q161T159-Q161 PolarHBondContact O-N 3.12Å
160P88.4Confident95.7Very high2 Ų244 Ų441%0.01323%0.226CC..  trans-69.8129.5-164.326.7-26.4000109.5E102 N105 H106 M158 W183E102-P160 HydrophobicContact CG-CG 4.01Å; N105-P160 PolarHBondContact N-O 3.27Å; H106-P160 WeakPolarHBondContact O-CD 3.42Å; M158-P160 HydrophobicContact CE-CB 4.01Å; M158-P160 HydrophobicContact CE-CG 4.16Å; M158-P160 HydrophobicContact SD-CB 3.76Å; M158-P160 WeakPolarHBondContact SD-CD 3.45Å; M158-P160 HydrophobicContact SD-CG 3.78Å; P160-W183 HydrophobicContact CB-CH2 4.39Å
161Q90.8Very high95.8Very high111 Ų11145.9 Ų45.952%0.51924%0.235SC..  trans-107.2151.4171-58.2-175.210.600109.4T159 G163 D164T159-Q161 PolarHBondContact O-N 3.12Å; Q161-G163 PolarHBondContact O-N 2.99Å; Q161-G163 VanDerWaalsContact O-N 3.17Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.36Å; Q161-D164 PolarHBondContact N-OD2 3.13Å; Q161-D164 WeakPolarHBondContact O-CB 3.24Å; Q161-D164 PolarHBondContact O-N 2.95Å; Q161-D164 VanDerWaalsContact O-N 3.13Å
162R90.6Very high95.8Very high230 Ų23043.6 Ų43.687%0.86822%0.224SC*.THydrogen-bonded Turntrans-60.8123.5177.3176.6179.7-88-167.1-6.6109.4
163G91.3Very high95.7Very high67 Ų6745.7 Ų45.769%0.69124%0.24SC*.THydrogen-bonded Turntrans93.7-1.717800000114.5Q161Q161-G163 PolarHBondContact O-N 2.99Å; Q161-G163 VanDerWaalsContact O-N 3.17Å
164D93.7Very high95.6Very high25 Ų2544.1 Ų44.113%0.13423%0.233CC..  trans-64.4139.3165.1-74.1-36.5000110.3R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 3.41Å; R128-D164 IonicContact CZ-OD2 3.17Å; R128-D164 IonicContact NE-OD1 3.5Å; R128-D164 PolarHBondContact NE-OD1 3.39Å; R128-D164 IonicContact NE-OD2 3.6Å; R128-D164 PolarHBondContact NE-OD2 3.21Å; R128-D164 IonicContact NH2-OD1 2.78Å; R128-D164 PolarHBondContact NH2-OD1 3.24Å; R128-D164 IonicContact NH2-OD2 2.67Å; R128-D164 PolarHBondContact NH2-OD2 2.94Å; N129-D164 PolarHBondContact ND2-OD1 2.9Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.36Å; Q161-D164 PolarHBondContact N-OD2 3.13Å; Q161-D164 WeakPolarHBondContact O-CB 3.24Å; Q161-D164 PolarHBondContact O-N 2.95Å; Q161-D164 VanDerWaalsContact O-N 3.13Å; D164-Y166 HydrophobicContact CB-CD2 4.14Å; D164-Y166 HydrophobicContact CB-CE2 3.43Å; D164-Y166 VanDerWaalsContact CB-CE2 3.43Å; D164-Y166 PolarHBondContact OD2-OH 2.93Å; D164-Y166 VanDerWaalsContact OD2-OH 3.08Å
165V96.1Very high95.6Very high60 Ų6045.2 Ų45.236%0.36424%0.239SC..  trans-119125.6167.6-179.70000107.8R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.22Å; N129-V165 PolarHBondContact N-O 3.47Å; N129-V165 PolarHBondContact OD1-N 3.25Å; V165-E182 HydrophobicContact CG1-CB 4.35Å; V165-E182 HydrophobicContact CG1-CG 4.28Å
166Y96.9Very high95.6Very high3 Ų352.7 Ų52.71%0.01227%0.273CS..EExtended strand (participates in β ladder)trans-108.4131178.1-64.5-94000109.9L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD2-CD1 4.37Å; L110-Y166 HydrophobicContact CD2-CD2 4.45Å; L110-Y166 HydrophobicContact CD2-CG 3.88Å; F127-Y166 CarbonylContact O-C 3.56Å; F127-Y166 WeakPolarHBondContact O-CA 3.36Å; R128-Y166 HydrophobicContact CB-CD1 4.21Å; R128-Y166 HydrophobicContact CB-CE1 4.2Å; R128-Y166 HydrophobicContact CG-CD1 4.24Å; R128-Y166 HydrophobicContact CG-CE1 3.9Å; L156-Y166 HydrophobicContact CD2-CD1 3.64Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å; M158-Y166 HydrophobicContact CB-CE1 3.94Å; M158-Y166 HydrophobicContact CG-CE1 4.37Å; D164-Y166 HydrophobicContact CB-CD2 4.14Å; D164-Y166 HydrophobicContact CB-CE2 3.43Å; D164-Y166 VanDerWaalsContact CB-CE2 3.43Å; D164-Y166 PolarHBondContact OD2-OH 2.93Å; D164-Y166 VanDerWaalsContact OD2-OH 3.08Å; Y166-E182 CarbonylContact O-C 3.57Å; Y166-E182 WeakPolarHBondContact O-CA 3.35Å; Y166-W183 AromaticContact CD2-CE3 3.63Å; Y166-W183 HydrophobicContact CD2-CE3 3.63Å; Y166-W183 AromaticContact CD2-CZ3 3.71Å; Y166-W183 HydrophobicContact CD2-CZ3 3.71Å; Y166-W183 HydrophobicContact CE2-CE3 4.36Å; Y166-W183 AromaticContact CE2-CZ3 3.98Å; Y166-W183 HydrophobicContact CE2-CZ3 3.98Å; Y166-W183 HydrophobicContact CG-CE3 4.32Å; Y166-W183 PolarHBondContact N-O 3.4Å; Y166-W183 PolarHBondContact O-N 3Å
167T98.3Very high95.6Very high11 Ų1156.4 Ų56.47%0.06730%0.299CS..EExtended strand (participates in β ladder)trans-122.1125.5-177.9-43.60000110.6W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.56Å; W126-T167 WeakPolarHBondContact CA-O 3.45Å; F127-T167 PolarHBondContact N-O 3.46Å; F127-T167 PolarHBondContact O-N 3.45Å; T167-T180 HydrophobicContact CG2-CG2 4.32Å; T167-V181 CarbonylContact C-O 3.6Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.35Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
168C98.4Very high95.6Very high0 Ų054.4 Ų54.40%030%0.295CS..EExtended strand (participates in β ladder)trans-90.6118.7165-174.80000109.6I96 C112 W126 T180 V181I96-C168 HydrophobicContact CD1-CB 3.65Å; I96-C168 HydrophobicContact CG1-CB 3.99Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.34Å; C112-C168 WeakPolarHBondContact SG-CB 3.25Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.06Å; W126-C168 HydrophobicContact CE3-CB 4.32Å; W126-C168 HydrophobicContact CH2-CB 4.09Å; W126-C168 HydrophobicContact CZ2-CB 4.49Å; W126-C168 HydrophobicContact CZ3-CB 4Å; C168-T180 WeakPolarHBondContact O-CA 3.43Å; C168-V181 PolarHBondContact N-O 3.41Å; C168-V181 PolarHBondContact O-N 3.13Å
169H98.6Very high95.9Very high35 Ų3556.2 Ų56.216%0.16230%0.304CS..EExtended strand (participates in β ladder)trans-106.9120.6-179.6-172.1131000109.8V124 R125 F127 E171 P178 I179V124-H169 CarbonylContact C-O 3.55Å; V124-H169 WeakPolarHBondContact CA-O 3.29Å; R125-H169 HydrophobicContact CB-CB 4.4Å; R125-H169 PolarHBondContact N-O 3.28Å; R125-H169 PolarHBondContact NH2-NE2 2.85Å; R125-H169 PolarHBondContact O-N 3.41Å; F127-H169 HydrophobicContact CD2-CB 3.91Å; F127-H169 HydrophobicContact CE2-CB 3.63Å; F127-H169 AromaticContact CE2-ND1 3.98Å; H169-E171 IonicContact NE2-OE1 3.67Å; H169-P178 WeakPolarHBondContact NE2-CB 3.45Å; H169-P178 WeakPolarHBondContact NE2-CG 3.5Å; H169-I179 CarbonylContact C-O 3.54Å; H169-I179 WeakPolarHBondContact CA-O 3.24Å
170V98.8Very high96.2Very high0 Ų057.3 Ų57.30%031%0.311CS..EExtended strand (participates in β ladder)trans-119.8118.4-175.9-178.80000110.8P92 V94 V114 I122 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 4Å; V94-V170 HydrophobicContact CG1-CG2 4.03Å; V94-V170 HydrophobicContact CG2-CB 4.17Å; V94-V170 HydrophobicContact CG2-CG1 4.4Å; V94-V170 HydrophobicContact CG2-CG2 3.76Å; V114-V170 HydrophobicContact CG1-CG1 4.17Å; V114-V170 HydrophobicContact CG2-CG2 3.83Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.12Å; V124-V170 HydrophobicContact CG1-CG2 4.24Å; V124-V170 HydrophobicContact CG2-CG1 4.48Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å; V170-P178 VanDerWaalsContact O-CA 3.31Å; V170-P178 WeakPolarHBondContact O-CA 3.36Å; V170-P178 WeakPolarHBondContact O-CB 3.41Å; V170-I179 HydrophobicContact CB-CB 4.39Å; V170-I179 PolarHBondContact N-O 2.87Å; V170-I179 PolarHBondContact O-N 3.27Å
171E98.7Very high96.6Very high60 Ų6059.1 Ų59.128%0.2832%0.322SS..EExtended strand (participates in β ladder)trans-105.6127.9170.3-63.1169.8-120.500109.2K123 R125 H169 P178K123-E171 HydrophobicContact CB-CB 4.21Å; K123-E171 WeakPolarHBondContact CE-OE1 3.4Å; K123-E171 PolarHBondContact N-O 3.4Å; K123-E171 IonicContact NZ-OE1 3.41Å; K123-E171 PolarHBondContact NZ-OE1 3.08Å; K123-E171 IonicContact NZ-OE2 3.68Å; K123-E171 PolarHBondContact O-N 3.2Å; R125-E171 IonicContact CZ-OE1 3.33Å; R125-E171 IonicContact NE-OE1 2.93Å; R125-E171 PolarHBondContact NE-OE1 3.16Å; R125-E171 IonicContact NH2-OE1 2.87Å; R125-E171 PolarHBondContact NH2-OE1 2.77Å; H169-E171 IonicContact NE2-OE1 3.67Å; E171-P178 HydrophobicContact CG-CB 4.13Å; E171-P178 HydrophobicContact CG-CG 4.04Å
172H98.6Very high96.9Very high11 Ų1160.3 Ų60.35%0.05133%0.328CS..  trans-148.1142.3179.6-179.4-103.7000110.4V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.17Å; V90-H172 VanDerWaalsContact O-CE1 3.27Å; P92-H172 HydrophobicContact CG-CB 4.26Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.7Å; Y118-H172 VanDerWaalsContact C-CE1 3.48Å; Y118-H172 PolarHBondContact O-CE1 2.93Å; P119-H172 PolarHBondContact O-NE2 2.91Å; Q121-H172 PolarHBondContact O-CD2 3.34Å; I122-H172 HydrophobicContact CD1-CB 4.49Å; I122-H172 HydrophobicContact CG1-CB 4.26Å; H172-S174 PolarHBondContact CE1-OG 2.8Å; H172-S174 VanDerWaalsContact ND1-CB 3.32Å; H172-S174 WeakPolarHBondContact ND1-CB 3.48Å; H172-S174 PolarHBondContact ND1-N 2.88Å; H172-S174 PolarHBondContact ND1-OG 2.98Å; H172-S174 PolarHBondContact O-N 3.38Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.37Å; H172-L175 PolarHBondContact O-N 3.23Å
173P97.1Very high97Very high66 Ų6653.8 Ų53.843%0.42930%0.303SS..THydrogen-bonded Turntrans-65-6.2-175.9-26.437.6000116.5Q121Q121-P173 HydrophobicContact CG-CG 3.84Å; Q121-P173 WeakPolarHBondContact O-CD 3.41Å
174S97.2Very high97.3Very high19 Ų1953.2 Ų53.213%0.13328%0.284CS..THydrogen-bonded Turntrans-81.7-19.2169.970.30000112.9V90 E91 H172V90-S174 PolarHBondContact O-OG 3.4Å; E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.47Å; E91-S174 WeakPolarHBondContact CG-OG 3.26Å; H172-S174 PolarHBondContact CE1-OG 2.8Å; H172-S174 VanDerWaalsContact ND1-CB 3.32Å; H172-S174 WeakPolarHBondContact ND1-CB 3.48Å; H172-S174 PolarHBondContact ND1-N 2.88Å; H172-S174 PolarHBondContact ND1-OG 2.98Å; H172-S174 PolarHBondContact O-N 3.38Å
175L97.9Very high97.5Very high30 Ų3054.6 Ų54.616%0.15729%0.292CS..  trans-94.1139.1-171-61.5171.4000110.6E91 P92 H172 S177 I179E91-L175 HydrophobicContact CB-CD2 4Å; E91-L175 HydrophobicContact CG-CD2 3.73Å; P92-L175 HydrophobicContact CG-CD1 4.14Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.26Å; H172-L175 WeakPolarHBondContact O-CB 3.37Å; H172-L175 PolarHBondContact O-N 3.23Å; L175-S177 WeakPolarHBondContact CB-O 3.37Å; L175-I179 HydrophobicContact CD1-CD1 3.92Å; L175-I179 HydrophobicContact CD1-CG1 3.87Å; L175-I179 HydrophobicContact CD2-CD1 3.8Å; L175-I179 HydrophobicContact CD2-CG1 4.08Å
176Q97Very high97.6Very high201 Ų20154.3 Ų54.394%0.93929%0.288SS*.SBendtrans-77.3-31.8170.6-62.9-177.915.900112.1
177S97.6Very high97.6Very high82 Ų8257.4 Ų57.457%0.57330%0.304SS*.SBendtrans-137.3148.917655.90000109.5L175L175-S177 WeakPolarHBondContact CB-O 3.37Å
178P97.9Very high97.6Very high62 Ų6260.3 Ų60.340%0.40332%0.319SS..  trans-59.1148.4178.9-20.431.9000112.4H169 V170 E171H169-P178 WeakPolarHBondContact NE2-CB 3.45Å; H169-P178 WeakPolarHBondContact NE2-CG 3.5Å; V170-P178 VanDerWaalsContact O-CA 3.31Å; V170-P178 WeakPolarHBondContact O-CA 3.36Å; V170-P178 WeakPolarHBondContact O-CB 3.41Å; E171-P178 HydrophobicContact CG-CB 4.13Å; E171-P178 HydrophobicContact CG-CG 4.04Å
179I98.2Very high97.5Very high46 Ų4664.3 Ų64.324%0.23634%0.34CS..EExtended strand (participates in β ladder)trans-85.8132.3169.5-68.9170.2000108.2P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.19Å; V94-I179 HydrophobicContact CB-CG2 4.04Å; V94-I179 HydrophobicContact CG2-CB 4.34Å; V94-I179 HydrophobicContact CG2-CD1 4.2Å; V94-I179 HydrophobicContact CG2-CG2 3.82Å; H169-I179 CarbonylContact C-O 3.54Å; H169-I179 WeakPolarHBondContact CA-O 3.24Å; V170-I179 HydrophobicContact CB-CB 4.39Å; V170-I179 PolarHBondContact N-O 2.87Å; V170-I179 PolarHBondContact O-N 3.27Å; L175-I179 HydrophobicContact CD1-CD1 3.92Å; L175-I179 HydrophobicContact CD1-CG1 3.87Å; L175-I179 HydrophobicContact CD2-CD1 3.8Å; L175-I179 HydrophobicContact CD2-CG1 4.08Å; I179-V181 HydrophobicContact CG2-CG2 3.92Å
180T97.8Very high97.4Very high82 Ų8266.4 Ų66.450%0.50335%0.353SS..EExtended strand (participates in β ladder)trans-121.6120.5171.4520000108.8T167 C168T167-T180 HydrophobicContact CG2-CG2 4.32Å; C168-T180 WeakPolarHBondContact O-CA 3.43Å
181V97.9Very high97.3Very high40 Ų4071.5 Ų71.524%0.24238%0.38CS..EExtended strand (participates in β ladder)trans-114.1130.7173.1-177.60000107.5V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.83Å; V94-V181 HydrophobicContact CG1-CB 4.23Å; V94-V181 HydrophobicContact CG1-CG2 3.62Å; I96-V181 HydrophobicContact CB-CG1 4.5Å; I96-V181 HydrophobicContact CD1-CB 3.94Å; I96-V181 HydrophobicContact CD1-CG1 3.83Å; I96-V181 WeakPolarHBondContact CD1-O 3.35Å; I96-V181 HydrophobicContact CG1-CB 4.22Å; I96-V181 HydrophobicContact CG1-CG1 3.91Å; T167-V181 CarbonylContact C-O 3.6Å; T167-V181 VanDerWaalsContact CA-O 3.31Å; T167-V181 WeakPolarHBondContact CA-O 3.35Å; C168-V181 PolarHBondContact N-O 3.41Å; C168-V181 PolarHBondContact O-N 3.13Å; I179-V181 HydrophobicContact CG2-CG2 3.92Å
182E97.1Very high97.2Very high136 Ų13672.4 Ų72.464%0.63639%0.388SS*.EExtended strand (participates in β ladder)trans-101.6150.2178-66.7177.3-179.500110.5V165 Y166 T167V165-E182 HydrophobicContact CG1-CB 4.35Å; V165-E182 HydrophobicContact CG1-CG 4.28Å; Y166-E182 CarbonylContact O-C 3.57Å; Y166-E182 WeakPolarHBondContact O-CA 3.35Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
183W92.5Very high97.1Very high94 Ų9478 Ų7836%0.35642%0.419SS..  trans-133.30171.3179.290.7000109.4I96 E102 L110 M158 P160 Y166I96-W183 HydrophobicContact CB-CB 4.19Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.86Å; E102-W183 HydrophobicContact CG-CH2 4.1Å; E102-W183 HydrophobicContact CG-CZ2 4.25Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.41Å; E102-W183 WeakPolarHBondContact OE2-CH2 3.12Å; E102-W183 VanDerWaalsContact OE2-CZ2 3.23Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.39Å; L110-W183 HydrophobicContact CD1-CD2 3.61Å; L110-W183 HydrophobicContact CD1-CE3 4.03Å; L110-W183 HydrophobicContact CD1-CG 3.83Å; L110-W183 HydrophobicContact CD1-CZ2 4.34Å; L110-W183 HydrophobicContact CD2-CB 4.19Å; L110-W183 HydrophobicContact CD2-CD2 4.07Å; L110-W183 HydrophobicContact CD2-CE3 3.88Å; L110-W183 HydrophobicContact CD2-CG 4.22Å; M158-W183 HydrophobicContact CE-CE3 4.39Å; M158-W183 HydrophobicContact CE-CH2 3.51Å; M158-W183 HydrophobicContact CE-CZ2 4.33Å; M158-W183 HydrophobicContact CE-CZ3 3.56Å; P160-W183 HydrophobicContact CB-CH2 4.39Å; Y166-W183 AromaticContact CD2-CE3 3.63Å; Y166-W183 HydrophobicContact CD2-CE3 3.63Å; Y166-W183 AromaticContact CD2-CZ3 3.71Å; Y166-W183 HydrophobicContact CD2-CZ3 3.71Å; Y166-W183 HydrophobicContact CE2-CE3 4.36Å; Y166-W183 AromaticContact CE2-CZ3 3.98Å; Y166-W183 HydrophobicContact CE2-CZ3 3.98Å; Y166-W183 HydrophobicContact CG-CE3 4.32Å; Y166-W183 PolarHBondContact N-O 3.4Å; Y166-W183 PolarHBondContact O-N 3Å

Retrieved 183 of 183 residues in 86.4 ms (Link to these results)

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