A0A077YF27_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A077YF27, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 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
1S94.6Very high98.4Very high92 Ų9239.6 Ų39.664%0.64321%0.211SC*.  0154.20-57.80000107.7L102S1-L102 VanDerWaalsContact CA-O 3.25Å; S1-L102 WeakPolarHBondContact CA-O 3.42Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.35Å
2H98.3Very high98.3Very high47 Ų4737.6 Ų37.622%0.21820%0.202CC..EExtended strand (participates in β ladder)trans-140.5158.4-179.1-67.3-75.8000110.4D28 D101 L102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.2Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 3.27Å; H2-D28 IonicContact ND1-OD1 3.44Å; H2-D28 IonicContact ND1-OD2 2.77Å; H2-D28 PolarHBondContact ND1-OD2 3.36Å; H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.31Å; H2-L102 PolarHBondContact N-O 3.17Å; H2-L102 VanDerWaalsContact N-O 3.12Å; H2-L102 PolarHBondContact O-N 3.14Å; H2-L167 HydrophobicContact CB-CD1 4.44Å; H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å
3S98.6Very high98.2Very high25 Ų2539.9 Ų39.918%0.17521%0.206CC..EExtended strand (participates in β ladder)trans-133.8150.4177.565.20000111.6V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.51Å; S3-V27 VanDerWaalsContact O-CA 3.29Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 2.97Å; S3-C100 WeakPolarHBondContact CA-O 3.47Å; S3-D101 WeakPolarHBondContact CB-OD1 3.31Å
4M98.8Very high97.9Very high2 Ų241.2 Ų41.21%0.0122%0.218CC..EExtended strand (participates in β ladder)trans-123.7125.1167-176.9171.563.900108Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.42Å; M4-Y6 HydrophobicContact CG-CE2 4.34Å; M4-Y6 HydrophobicContact SD-CE2 4.25Å; M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; M4-C100 PolarHBondContact N-O 3.07Å; M4-C100 PolarHBondContact O-N 3.2Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.42Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.46Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 3.94Å; M4-L167 HydrophobicContact CB-CG 4.21Å; M4-L167 HydrophobicContact CE-CB 4.36Å; M4-L167 HydrophobicContact SD-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å
5R98.8Very high97.6Very high52 Ų5244.4 Ų44.420%0.19627%0.265CS..EExtended strand (participates in β ladder)trans-132.3137.7-176.8-57.6-61.7-177.178.95.2111F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.33Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.79Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; R5-G25 CarbonylContact O-C 3.54Å; R5-G25 WeakPolarHBondContact O-CA 3.11Å; R5-Y26 PolarHBondContact N-O 3.1Å; R5-Y26 PolarHBondContact O-N 2.92Å; R5-M97 HydrophobicContact CG-SD 4.5Å; R5-Y98 WeakPolarHBondContact CA-O 3.14Å; R5-D101 IonicContact CZ-OD1 3.47Å; R5-D101 IonicContact NE-OD1 3.43Å; R5-D101 PolarHBondContact NE-OD1 2.91Å; R5-D101 IonicContact NH2-OD1 2.84Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 3.3Å; R5-H112 PolarHBondContact NH2-NE2 3.39Å; R5-H112 VanDerWaalsContact NH2-NE2 3.16Å
6Y98.9Very high97.4Very high11 Ų1154.7 Ų54.74%0.04330%0.298CS..EExtended strand (participates in β ladder)trans-109.6135166.8-73-90.6000109.4M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.42Å; M4-Y6 HydrophobicContact CG-CE2 4.34Å; M4-Y6 HydrophobicContact SD-CE2 4.25Å; Y6-Y8 HydrophobicContact CD1-CE1 4.42Å; Y6-V24 WeakPolarHBondContact CA-O 3.48Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.45Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; Y6-V33 HydrophobicContact CE1-CG2 3.97Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.88Å; Y6-Y98 PolarHBondContact O-N 3.22Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å
7F98.9Very high97.1Very high83 Ų8354.7 Ų54.736%0.36431%0.314SS..EExtended strand (participates in β ladder)trans-120.2118.4177.8-57.5-94.1000109.2R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.33Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.79Å; R5-F7 HydrophobicContact CG-CZ 4.4Å; F7-A23 WeakPolarHBondContact O-CA 3.46Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.5Å; F7-V24 PolarHBondContact O-N 3.4Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; F7-R96 WeakPolarHBondContact CA-O 3.4Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4.05Å
8Y98.8Very high97Very high4 Ų457 Ų572%0.01632%0.321CS..EExtended strand (participates in β ladder)trans-107.5139.4177.3-63.1-11000109.7Y6 F21 I22 A23 M66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.42Å; Y8-F21 HydrophobicContact CD1-CZ 4.08Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CE1-CZ 4.47Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.08Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; Y8-I22 CarbonylContact C-O 3.59Å; Y8-I22 WeakPolarHBondContact CA-O 3.35Å; Y8-A23 HydrophobicContact CD1-CB 3.37Å; Y8-A23 HydrophobicContact CE1-CB 3.46Å; Y8-A23 VanDerWaalsContact CE1-CB 3.46Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; Y8-M66 HydrophobicContact CE1-CE 4.24Å; Y8-M66 HydrophobicContact CE1-SD 3.94Å; Y8-M66 WeakPolarHBondContact OH-CE 3.48Å; Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CE2-CE2 4.38Å; Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; Y8-R96 PolarHBondContact N-O 3.12Å; Y8-R96 PolarHBondContact O-N 2.8Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 HydrophobicContact CE1-CE1 4.13Å; Y8-Y98 AromaticContact CE2-CE1 3.64Å; Y8-Y98 HydrophobicContact CE2-CE1 3.64Å; Y8-Y98 AromaticContact CZ-CE1 3.58Å; Y8-Y98 PolarHBondContact OH-OH 2.92Å
9T98.9Very high97.1Very high48 Ų4855.4 Ų55.429%0.29431%0.313SS..EExtended strand (participates in β ladder)trans-133.8119.5171.4-58.50000108.8F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.44Å; T9-I22 PolarHBondContact N-O 2.91Å; T9-I22 PolarHBondContact O-N 3.01Å; T9-I93 HydrophobicContact CG2-CG2 3.98Å; T9-Q95 HydrophobicContact CG2-CG 4.36Å
10A98.8Very high97.1Very high2 Ų256.3 Ų56.32%0.01731%0.312CS..EExtended strand (participates in β ladder)trans-113.3119.2172.700000109.2R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.26Å; A10-F21 HydrophobicContact CB-CD2 4.16Å; A10-Y73 HydrophobicContact CB-CD1 4.24Å; A10-Y73 HydrophobicContact CB-CG 4.09Å; A10-L77 HydrophobicContact CB-CD1 4.16Å; A10-I93 WeakPolarHBondContact O-CA 3.46Å; A10-I94 PolarHBondContact N-O 2.99Å; A10-I94 PolarHBondContact O-N 2.83Å
11M98.6Very high97.2Very high70 Ų7053.8 Ų53.835%0.34530%0.297SS..EExtended strand (participates in β ladder)trans-120.9114.9-174.9179.5174.265.300110.1P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.52Å; M11-P19 WeakPolarHBondContact O-CA 3.5Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; M11-R20 PolarHBondContact N-O 2.96Å; M11-R20 PolarHBondContact O-N 3.34Å; M11-H92 WeakPolarHBondContact CA-O 3.45Å; M11-I93 HydrophobicContact CB-CG1 4.31Å; M11-I93 HydrophobicContact CG-CG1 4Å; M11-I93 HydrophobicContact SD-CD1 4.46Å
12S98.1Very high97.4Very high15 Ų1551.7 Ų51.711%0.10528%0.279CS..  trans-68.7152.2171.975.20000110.4S91 H92S12-S91 PolarHBondContact O-OG 3.24Å; S12-H92 PolarHBondContact N-O 3.06Å; S12-H92 PolarHBondContact OG-N 3.46Å; S12-H92 PolarHBondContact OG-O 3.37Å
13R96.6Very high97.4Very high68 Ų6849.6 Ų49.626%0.25727%0.27SS..  trans-148.970179.449.9174.1176.1-163.3-8110.4G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.9Å; R13-R16 HydrophobicContact CB-CB 4.2Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.24Å; R13-R16 PolarHBondContact NE-O 2.82Å; R13-R16 PolarHBondContact O-N 2.86Å; R13-E18 PolarHBondContact NE-O 3.19Å; R13-E18 PolarHBondContact NH2-O 2.98Å; R13-D38 IonicContact CZ-OD1 2.65Å; R13-D38 IonicContact CZ-OD2 2.78Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 IonicContact NH1-OD2 3.49Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.4Å; R13-D38 IonicContact NH2-OD2 3.89Å; R13-D38 PolarHBondContact NH2-OD2 2.68Å
14P93.5Very high97.5Very high58 Ų5849.8 Ų49.838%0.37727%0.27SS..THydrogen-bonded Turntrans-49.7133.9-175.8-26.835.3000112.2R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.79Å; P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.18Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; P14-G90 WeakPolarHBondContact CG-O 3.5Å
15G93.6Very high97.5Very high89 Ų8949.7 Ų49.792%0.91827%0.269SS*.THydrogen-bonded Turntrans76.7-0.1-176.100000115.8R13R13-G15 PolarHBondContact O-N 2.9Å
16R94.6Very high97.5Very high209 Ų20950.5 Ų50.579%0.78927%0.272SS*.SBendtrans-125.127.9178.7-58.9-173.8-178.6179.61.2113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.2Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.24Å; R13-R16 PolarHBondContact NE-O 2.82Å; R13-R16 PolarHBondContact O-N 2.86Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.79Å
17G93.1Very high97.5Very high55 Ų5550 Ų5057%0.56727%0.27SS*.SBendtrans91.8-162.3-179.700000113.5
18E95.4Very high97.4Very high96 Ų9647.5 Ų47.545%0.44926%0.261SS..SBendtrans-73.5157.8-176.9-65-55.9161.200112.8R13 R20 R74R13-E18 PolarHBondContact NE-O 3.19Å; R13-E18 PolarHBondContact NH2-O 2.98Å; E18-R20 PolarHBondContact O-N 2.95Å; E18-R74 IonicContact OE1-CZ 2.94Å; E18-R74 IonicContact OE1-NE 3.94Å; E18-R74 IonicContact OE1-NH2 2.66Å; E18-R74 PolarHBondContact OE1-NH2 2.69Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 2.81Å; E18-R74 PolarHBondContact OE2-NE 2.9Å; E18-R74 IonicContact OE2-NH2 3.85Å; E18-R74 PolarHBondContact OE2-NH2 3.22Å
19P97.6Very high97.4Very high27 Ų2750.2 Ų50.218%0.17528%0.276CS..PPolyproline II helixtrans-52.4133.1174.2-26.435.1000111.8M11 R74 L77M11-P19 CarbonylContact O-C 3.52Å; M11-P19 WeakPolarHBondContact O-CA 3.5Å; M11-P19 WeakPolarHBondContact O-CB 3.44Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.15Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.7Å
20R98.5Very high97.4Very high73 Ų7348.7 Ų48.728%0.27527%0.266SS..EExtended strand (participates in β ladder)trans-77.2132.5173.8-174.3-179.4-173.4175.8-0.2108.8A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.57Å; A10-R20 WeakPolarHBondContact CA-O 3.26Å; M11-R20 PolarHBondContact N-O 2.96Å; M11-R20 PolarHBondContact O-N 3.34Å; E18-R20 PolarHBondContact O-N 2.95Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.85Å; R20-D36 IonicContact NE-OD1 2.67Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 2.62Å; R20-D36 IonicContact NH2-OD1 2.94Å; R20-D36 PolarHBondContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.4Å; R20-D36 PolarHBondContact NH2-OD2 2.99Å; R20-S37 WeakPolarHBondContact CA-OG 3.31Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.37Å; R20-D38 IonicContact CZ-OD2 2.98Å; R20-D38 IonicContact NE-OD2 3.09Å; R20-D38 PolarHBondContact NE-OD2 2.62Å
21F98.8Very high97.4Very high3 Ų351 Ų511%0.01328%0.277CS..EExtended strand (participates in β ladder)trans-114.6124.2174.8-179.4-99.1000110Y8 T9 A10 A23 F35 S37 M66 A70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.08Å; Y8-F21 HydrophobicContact CD2-CE2 4.23Å; Y8-F21 AromaticContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CD2-CZ 3.94Å; Y8-F21 HydrophobicContact CE1-CZ 4.47Å; Y8-F21 HydrophobicContact CE2-CZ 4.32Å; Y8-F21 HydrophobicContact CG-CE2 4.08Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; T9-F21 WeakPolarHBondContact O-CA 3.44Å; A10-F21 HydrophobicContact CB-CD2 4.16Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.15Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; F21-S37 PolarHBondContact N-OG 2.67Å; F21-S37 PolarHBondContact O-N 3.47Å; F21-S37 PolarHBondContact O-OG 3.37Å; F21-M66 HydrophobicContact CE1-CB 4.5Å; F21-M66 HydrophobicContact CE1-SD 4.33Å; F21-A70 HydrophobicContact CB-CB 3.69Å; F21-A70 HydrophobicContact CD1-CB 3.77Å; F21-A70 HydrophobicContact CD2-CB 4.43Å; F21-A70 HydrophobicContact CG-CB 3.7Å; F21-Y73 HydrophobicContact CD2-CD2 4.14Å; F21-Y73 HydrophobicContact CD2-CG 4.41Å; F21-Y73 AromaticContact CE2-CD2 3.5Å; F21-Y73 HydrophobicContact CE2-CD2 3.5Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.5Å; F21-Y73 HydrophobicContact CE2-CE2 4.06Å; F21-Y73 HydrophobicContact CE2-CG 4.14Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å
22I98.8Very high97.4Very high49 Ų4947.7 Ų47.725%0.25126%0.261SS..EExtended strand (participates in β ladder)trans-122133.5175-57.1174.8000107.7Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.59Å; Y8-I22 WeakPolarHBondContact CA-O 3.35Å; T9-I22 PolarHBondContact N-O 2.91Å; T9-I22 PolarHBondContact O-N 3.01Å; R20-I22 HydrophobicContact CG-CG1 4.22Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å
23A98.9Very high97.4Very high3 Ų347.2 Ų47.23%0.02526%0.257CS..EExtended strand (participates in β ladder)trans-127.2137.9171.400000109.9F7 Y8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.46Å; Y8-A23 HydrophobicContact CD1-CB 3.37Å; Y8-A23 HydrophobicContact CE1-CB 3.46Å; Y8-A23 VanDerWaalsContact CE1-CB 3.46Å; Y8-A23 HydrophobicContact CG-CB 4.44Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.13Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; A23-F35 HydrophobicContact CB-CB 4.28Å; A23-F35 PolarHBondContact N-O 3.12Å; A23-F35 PolarHBondContact O-N 3.44Å; A23-M66 HydrophobicContact CB-SD 3.51Å; A23-M66 VanDerWaalsContact CB-SD 3.51Å
24V98.9Very high97.5Very high29 Ų2948.2 Ų48.218%0.17626%0.261CS..EExtended strand (participates in β ladder)trans-133.6141.4173.1-63.40000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.48Å; F7-V24 HydrophobicContact CB-CG2 3.85Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 3.5Å; F7-V24 PolarHBondContact O-N 3.4Å; I22-V24 HydrophobicContact CG2-CG1 4.44Å; V24-Y26 HydrophobicContact CB-CE2 4.09Å; V24-Y26 HydrophobicContact CG2-CD2 4.27Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; V24-V33 WeakPolarHBondContact CA-O 3.24Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.21Å
25G98.8Very high97.8Very high0 Ų045.7 Ų45.70%024%0.244CC..EExtended strand (participates in β ladder)trans-114.4137.9176.500000110.5R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.54Å; R5-G25 WeakPolarHBondContact O-CA 3.11Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.99Å; G25-V33 PolarHBondContact N-O 3.33Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.9Very high98Very high68 Ų6842.2 Ų42.227%0.26720%0.204SC..EExtended strand (participates in β ladder)trans-125.9142.3178.3-78.9-101.8000110.9M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.4Å; R5-Y26 PolarHBondContact N-O 3.1Å; R5-Y26 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-Y26 HydrophobicContact CE2-CG 4.47Å; V24-Y26 HydrophobicContact CB-CE2 4.09Å; V24-Y26 HydrophobicContact CG2-CD2 4.27Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.28Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.48Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å
27V98.8Very high98.2Very high0 Ų033.9 Ų33.90%018%0.178CC..EExtended strand (participates in β ladder)trans-111.2117.9156.6176.80000106.4S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.51Å; S3-V27 VanDerWaalsContact O-CA 3.29Å; S3-V27 WeakPolarHBondContact O-CA 3.36Å; M4-V27 HydrophobicContact CG-CG2 4.37Å; V27-D29 PolarHBondContact O-N 2.88Å; V27-T30 PolarHBondContact N-O 2.84Å; V27-T30 WeakPolarHBondContact O-CB 2.93Å; V27-T30 PolarHBondContact O-N 2.02Å; V27-F32 HydrophobicContact CG2-CD1 4.05Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.19Å; V27-Y170 HydrophobicContact CG2-CD2 3.97Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å
28D98.4Very high98.5Very high31 Ų3134.4 Ų34.417%0.16617%0.168CC..THydrogen-bonded Turntrans47.9-125.9-165.9-51.9-41000110.5H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.2Å; H2-D28 IonicContact CE1-OD2 3.6Å; H2-D28 IonicContact CG-OD2 3.27Å; H2-D28 IonicContact ND1-OD1 3.44Å; H2-D28 IonicContact ND1-OD2 2.77Å; H2-D28 PolarHBondContact ND1-OD2 3.36Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 2.97Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D98.4Very high98.6Very high62 Ų6231.4 Ų31.433%0.33216%0.159SC..THydrogen-bonded Turntrans-91.713.5178.5-62.1-49.4000113.6V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.88Å; D29-Y208 HydrophobicContact CB-CE2 3.81Å; D29-P209 WeakPolarHBondContact OD2-CB 3.02Å; D29-A210 WeakPolarHBondContact OD2-CB 3.31Å; D29-A210 PolarHBondContact OD2-N 2.81Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.78Å
30T98.6Very high98.6Very high15 Ų1535.7 Ų35.79%0.09220%0.197CC..EExtended strand (participates in β ladder)trans-108112-178.4-58.30000111.4Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.28Å; V27-T30 PolarHBondContact N-O 2.84Å; V27-T30 WeakPolarHBondContact O-CB 2.93Å; V27-T30 PolarHBondContact O-N 2.02Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 2.84Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.33Å; T30-Y208 PolarHBondContact OG1-OH 3.27Å; T30-R238 PolarHBondContact OG1-NE 3.08Å
31Q98.6Very high98.5Very high52 Ų5235.8 Ų35.824%0.24321%0.209CC..EExtended strand (participates in β ladder)trans-67.3131.1172.7-167.7179-3.800110.5V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; G25-Q31 WeakPolarHBondContact O-CA 3.41Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CB 4.48Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.58Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.86Å; Q31-V33 PolarHBondContact NE2-O 2.61Å; Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.52Å
32F98.7Very high98.4Very high0 Ų037.2 Ų37.20%022%0.219CC..EExtended strand (participates in β ladder)trans-121-23.2-179.974.5-84.5000114.6M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.19Å; Y6-F32 HydrophobicContact CE2-CZ 4.45Å; Y6-F32 AromaticContact CZ-CZ 3.79Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.47Å; G25-F32 WeakPolarHBondContact O-CD1 3.43Å; G25-F32 PolarHBondContact O-N 2.99Å; Y26-F32 VanDerWaalsContact N-CE1 3.34Å; V27-F32 HydrophobicContact CG2-CD1 4.05Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; T30-F32 PolarHBondContact O-N 2.84Å; F32-R47 PolarHBondContact O-N 2.99Å; F32-A48 HydrophobicContact CB-CB 4.05Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 3.93Å; F32-W50 AromaticContact CD1-CH2 3.98Å; F32-W50 HydrophobicContact CD1-CH2 3.98Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.44Å; F32-Y170 AromaticContact CE2-CE2 3.75Å; F32-Y170 HydrophobicContact CE2-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CD2 4.46Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å
33V98.8Very high98.4Very high5 Ų541.4 Ų41.43%0.0323%0.232CC..EExtended strand (participates in β ladder)trans-139.2155.8175.5-72.40000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.97Å; V24-V33 WeakPolarHBondContact CA-O 3.24Å; G25-V33 PolarHBondContact N-O 3.33Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 2.61Å; V33-T44 HydrophobicContact CB-CG2 3.89Å; V33-T44 HydrophobicContact CG1-CG2 3.98Å; V33-E45 WeakPolarHBondContact CA-O 3.12Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; V33-W59 HydrophobicContact CG1-CH2 4.14Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å
34R98.7Very high98.4Very high89 Ų8941.7 Ų41.734%0.33623%0.233SC..EExtended strand (participates in β ladder)trans-142.3144.1169.2177.7172.7168.3-172.1-2.2111A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.48Å; V24-R34 HydrophobicContact CG1-CB 4.39Å; V24-R34 HydrophobicContact CG1-CG 4.21Å; R34-D36 IonicContact CZ-OD2 2.96Å; R34-D36 IonicContact NH2-OD2 2.63Å; R34-D36 PolarHBondContact NH2-OD2 3.47Å; R34-T44 CarbonylContact O-C 3.45Å; R34-T44 WeakPolarHBondContact O-CA 3.44Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 2.86Å; R34-R47 HydrophobicContact CB-CG 4.08Å
35F98.9Very high98.4Very high5 Ų544 Ų442%0.02224%0.242CC..EExtended strand (participates in β ladder)trans-128.8143163.6176.9-83.6000109.4F21 I22 A23 P42 M66 K67F21-F35 AromaticContact CD1-CD1 3.8Å; F21-F35 HydrophobicContact CD1-CD1 3.8Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.15Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; I22-F35 WeakPolarHBondContact CA-O 3.49Å; A23-F35 HydrophobicContact CB-CB 4.28Å; A23-F35 PolarHBondContact N-O 3.12Å; A23-F35 PolarHBondContact O-N 3.44Å; F35-P42 HydrophobicContact CE2-CB 3.86Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; F35-M66 HydrophobicContact CB-CB 4.01Å; F35-M66 HydrophobicContact CB-CG 3.81Å; F35-M66 HydrophobicContact CD1-CB 3.83Å; F35-M66 HydrophobicContact CD2-CB 3.45Å; F35-M66 VanDerWaalsContact CD2-CB 3.45Å; F35-M66 HydrophobicContact CD2-CG 4.02Å; F35-M66 HydrophobicContact CE1-CB 4.13Å; F35-M66 HydrophobicContact CE2-CB 3.79Å; F35-M66 HydrophobicContact CG-CB 3.48Å; F35-M66 VanDerWaalsContact CG-CB 3.48Å; F35-M66 HydrophobicContact CG-CG 3.87Å; F35-M66 HydrophobicContact CZ-CB 4.12Å; F35-K67 HydrophobicContact CE2-CG 4.1Å; F35-K67 HydrophobicContact CZ-CG 3.94Å
36D98.8Very high98.4Very high16 Ų1646.2 Ų46.29%0.08626%0.256CS..EExtended strand (participates in β ladder)trans-141.2119.1177-164-25.5000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.71Å; R20-D36 IonicContact CZ-OD2 3.85Å; R20-D36 IonicContact NE-OD1 2.67Å; R20-D36 PolarHBondContact NE-OD1 3.08Å; R20-D36 IonicContact NE-OD2 2.62Å; R20-D36 IonicContact NH2-OD1 2.94Å; R20-D36 PolarHBondContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.4Å; R20-D36 PolarHBondContact NH2-OD2 2.99Å; R34-D36 IonicContact CZ-OD2 2.96Å; R34-D36 IonicContact NH2-OD2 2.63Å; R34-D36 PolarHBondContact NH2-OD2 3.47Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 2.82Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å; D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 3.41Å
37S98.5Very high98.3Very high34 Ų3448.3 Ų48.324%0.23826%0.264CS..THydrogen-bonded Turntrans-66.1-20.2-179.368.60000113.5R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.31Å; F21-S37 PolarHBondContact N-OG 2.67Å; F21-S37 PolarHBondContact O-N 3.47Å; F21-S37 PolarHBondContact O-OG 3.37Å; S37-P42 WeakPolarHBondContact O-CG 3.46Å
38D98.1Very high98.3Very high65 Ų6548.5 Ų48.535%0.34827%0.265SS..THydrogen-bonded Turntrans-88.2-3.5179.3-77.67.7000113.1R13 R20 D36R13-D38 IonicContact CZ-OD1 2.65Å; R13-D38 IonicContact CZ-OD2 2.78Å; R13-D38 IonicContact NH1-OD1 3.85Å; R13-D38 IonicContact NH1-OD2 3.49Å; R13-D38 PolarHBondContact NH1-OD2 3Å; R13-D38 IonicContact NH2-OD1 2.79Å; R13-D38 PolarHBondContact NH2-OD1 3.4Å; R13-D38 IonicContact NH2-OD2 3.89Å; R13-D38 PolarHBondContact NH2-OD2 2.68Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.36Å; R20-D38 HydrophobicContact CG-CB 4.37Å; R20-D38 IonicContact CZ-OD2 2.98Å; R20-D38 IonicContact NE-OD2 3.09Å; R20-D38 PolarHBondContact NE-OD2 2.62Å; D36-D38 PolarHBondContact O-N 2.83Å; D36-D38 PolarHBondContact OD1-N 2.82Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å
39A97.6Very high98.3Very high33 Ų3352.1 Ų52.127%0.27329%0.29SS..SBendtrans-62.4149.6172.900000110.6D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.5Å; D36-A39 WeakPolarHBondContact O-CB 3.34Å; D36-A39 PolarHBondContact O-N 3.41Å; A39-S41 PolarHBondContact O-N 3.33Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.31Å; A39-P42 WeakPolarHBondContact O-CG 3.36Å
40A97.4Very high98.2Very high118 Ų11850 Ų5098%0.97528%0.278SS*.SBendtrans-58.6-32.2179.800000112.9
41S97.2Very high98.2Very high75 Ų7549.3 Ų49.352%0.52427%0.273SS..SBendtrans-134.887.4172.4-175.90000108.7A39 R43A39-S41 PolarHBondContact O-N 3.33Å; S41-R43 PolarHBondContact O-N 3Å; S41-R43 VanDerWaalsContact O-N 3.09Å
42P97.8Very high98.1Very high33 Ų3352.8 Ų52.821%0.21429%0.29CS..  trans-61.4115.5-174-25.635.9000111.9F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.86Å; F35-P42 HydrophobicContact CZ-CB 3.69Å; S37-P42 WeakPolarHBondContact O-CG 3.46Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.31Å; A39-P42 WeakPolarHBondContact O-CG 3.36Å; P42-K67 WeakPolarHBondContact O-CE 3.46Å; P42-K67 PolarHBondContact O-NZ 2.97Å
43R98.3Very high98Very high137 Ų13758.4 Ų58.452%0.51732%0.316SS..  trans-142.5157.4176.7-66.7-169.6174.6-142.4-2.5109.7S41 T63S41-R43 PolarHBondContact O-N 3Å; S41-R43 VanDerWaalsContact O-N 3.09Å; R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.2Å
44T98.5Very high98Very high9 Ų958.9 Ų58.96%0.05532%0.318CS..  trans-74.6124.3167.6-55.10000107.8V33 R34 W59 E62 T63V33-T44 HydrophobicContact CB-CG2 3.89Å; V33-T44 HydrophobicContact CG1-CG2 3.98Å; R34-T44 CarbonylContact O-C 3.45Å; R34-T44 WeakPolarHBondContact O-CA 3.44Å; T44-W59 HydrophobicContact CG2-CE3 4.32Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; T44-E62 HydrophobicContact CG2-CB 4.14Å; T44-T63 PolarHBondContact N-OG1 3Å; T44-T63 PolarHBondContact OG1-N 2.86Å
45E98.4Very high97.9Very high77 Ų7756 Ų5636%0.3632%0.316SS..EExtended strand (participates in β ladder)trans-113.1141.2-174.5-63.8177.8166.600110.5V33 R34 R47V33-E45 WeakPolarHBondContact CA-O 3.12Å; R34-E45 PolarHBondContact N-O 2.9Å; R34-E45 PolarHBondContact O-N 2.86Å; E45-R47 IonicContact OE2-CZ 3.55Å; E45-R47 IonicContact OE2-NH1 3.48Å; E45-R47 IonicContact OE2-NH2 3.56Å; E45-R47 PolarHBondContact OE2-NH2 3.02Å
46P98.5Very high97.9Very high47 Ų4759.7 Ų59.731%0.30534%0.34SS..EExtended strand (participates in β ladder)trans-66.7145.2173.828.4-34.2000111.3I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.75Å; P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.48Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å
47R98.4Very high97.8Very high111 Ų11166 Ų6642%0.41937%0.369SS..  trans-129.3-1.3173.7-62.7-63.6178.8-144.5-5.5113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.12Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.52Å; F32-R47 PolarHBondContact O-N 2.99Å; R34-R47 HydrophobicContact CB-CG 4.08Å; E45-R47 IonicContact OE2-CZ 3.55Å; E45-R47 IonicContact OE2-NH1 3.48Å; E45-R47 IonicContact OE2-NH2 3.56Å; E45-R47 PolarHBondContact OE2-NH2 3.02Å
48A97.7Very high97.8Very high4 Ų465.5 Ų65.53%0.03336%0.363CS..SBendtrans-136.6144.5173.900000110.7F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.05Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 2.89Å; A48-I51 WeakPolarHBondContact O-CG2 3.2Å; A48-I51 PolarHBondContact O-N 2.97Å
49P97.8Very high97.8Very high107 Ų10764.4 Ų64.470%0.69535%0.354SS*.G310 helixtrans-59.2-36.9-177.1-26.234.6000113.9I51 E52P49-I51 PolarHBondContact O-N 2.87Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.15Å
50W97.8Very high97.8Very high18 Ų1866.6 Ų66.67%0.06836%0.361CS..G310 helixtrans-71.5-13.1-175.252.6-105.2000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.42Å; V27-W50 HydrophobicContact CB-CZ2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.86Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.14Å; F32-W50 HydrophobicContact CB-CZ2 3.38Å; F32-W50 HydrophobicContact CB-CZ3 3.93Å; F32-W50 AromaticContact CD1-CH2 3.98Å; F32-W50 HydrophobicContact CD1-CH2 3.98Å; F32-W50 AromaticContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CH2 3.85Å; F32-W50 HydrophobicContact CD2-CZ3 4.08Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.12Å; F32-W50 HydrophobicContact CG-CZ3 4.11Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.17Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 2.89Å; W50-Q53 WeakPolarHBondContact O-CG 3.45Å; W50-Y170 HydrophobicContact CE3-CD1 4.27Å; W50-Y170 HydrophobicContact CE3-CG 4.43Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.19Å; W50-Y170 HydrophobicContact CZ3-CE1 4.35Å; W50-Y170 AromaticContact CZ3-CG 3.56Å; W50-Y170 HydrophobicContact CZ3-CG 3.56Å; W50-N173 HydrophobicContact CB-CB 4.4Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.82Å; W50-L178 HydrophobicContact CZ2-CD2 4.17Å; W50-L178 HydrophobicContact CZ2-CG 4.43Å
51I98.2Very high97.9Very high0 Ų062.5 Ų62.50%033%0.33CS..G310 helixtrans-90.2-18.9173.3-162.871.6000111.9F32 V33 P46 A48 P49 Q53 E54 F58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.37Å; V33-I51 HydrophobicContact CG1-CG1 4.41Å; P46-I51 HydrophobicContact CB-CG2 3.75Å; A48-I51 WeakPolarHBondContact O-CG2 3.2Å; A48-I51 PolarHBondContact O-N 2.97Å; P49-I51 PolarHBondContact O-N 2.87Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.36Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 2.82Å; I51-F58 HydrophobicContact CD1-CE1 4.17Å; I51-F58 HydrophobicContact CD1-CZ 3.99Å; I51-F58 HydrophobicContact CG1-CE1 4.17Å; I51-F58 HydrophobicContact CG1-CZ 4.42Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 4.09Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; I51-Y170 HydrophobicContact CD1-CD1 3.91Å; I51-Y170 HydrophobicContact CD1-CE1 3.26Å
52E97.2Very high97.9Very high125 Ų12560.8 Ų60.858%0.58431%0.314SS*.THydrogen-bonded Turntrans-64-22.2-176.2-65.4-179.5-173.700113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.81Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.15Å; E52-E54 PolarHBondContact O-N 2.81Å
53Q96.4Very high98Very high119 Ų11959.8 Ų59.856%0.55631%0.307SS*.THydrogen-bonded Turntrans-73.1-11.6175.966.8177.114.400114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.45Å; I51-Q53 PolarHBondContact O-N 2.8Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 2.98Å; Q53-N173 PolarHBondContact NE2-OD1 3.22Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.13Å
54E97.8Very high98Very high15 Ų1561.9 Ų61.97%0.0732%0.315CS..SBendtrans-66.6139.1175.9-63-59.4162.500110.9I51 E52 F58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.67Å; I51-E54 HydrophobicContact CG1-CG 4.19Å; I51-E54 WeakPolarHBondContact O-CB 3.36Å; I51-E54 WeakPolarHBondContact O-CG 3.41Å; I51-E54 PolarHBondContact O-N 2.82Å; E52-E54 PolarHBondContact O-N 2.81Å; E54-F58 HydrophobicContact CB-CB 3.94Å; E54-F58 HydrophobicContact CB-CD1 3.6Å; E54-F58 HydrophobicContact CB-CE1 4.23Å; E54-F58 HydrophobicContact CB-CG 3.76Å; E54-F58 HydrophobicContact CG-CD1 4.1Å; E54-F58 HydrophobicContact CG-CD2 4.48Å; E54-F58 HydrophobicContact CG-CE1 4.31Å; E54-F58 HydrophobicContact CG-CG 4.2Å; E54-W59 PolarHBondContact O-NE1 3.14Å; E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 2.73Å; E54-R169 IonicContact OE1-NE 3.68Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH2 3.69Å; E54-R169 PolarHBondContact OE1-NH2 2.84Å; E54-R169 VanDerWaalsContact OE1-NH2 3.09Å; E54-R169 IonicContact OE2-CZ 3.84Å; E54-R169 IonicContact OE2-NE 3.74Å; E54-R169 IonicContact OE2-NH2 2.73Å; E54-R169 PolarHBondContact OE2-NH2 3.42Å
55G97.4Very high98Very high28 Ų2864.8 Ų64.829%0.28933%0.33SS..  trans-70.1168.4-174.600000114.2E57 F58 W59G55-E57 PolarHBondContact O-N 2.8Å; G55-F58 WeakPolarHBondContact O-CB 3.3Å; G55-F58 PolarHBondContact O-N 2.91Å; G55-F58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.31Å
56P97.6Very high98Very high83 Ų8361.3 Ų61.354%0.53931%0.314SS..Hα-helixtrans-58.2-31.3-179.924.2-33.1000113.2F58 W59 D60P56-F58 VanDerWaalsContact C-N 3.3Å; P56-F58 PolarHBondContact O-N 2.97Å; P56-W59 PolarHBondContact O-N 3.02Å; P56-D60 WeakPolarHBondContact O-CB 3.28Å; P56-D60 PolarHBondContact O-N 3.34Å
57E97.8Very high98Very high149 Ų14963.9 Ų63.970%0.69632%0.321SS*.Hα-helixtrans-62.5-36.7177.9-6179.2-173.200112.3G55 G61G55-E57 PolarHBondContact O-N 2.8Å; E57-G61 PolarHBondContact O-N 3.46Å
58F98Very high98Very high23 Ų2361.2 Ų61.210%0.10132%0.322CS..Hα-helixtrans-64-52.3174.5172.5-93.6000110.3I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-F58 HydrophobicContact CD1-CE1 4.17Å; I51-F58 HydrophobicContact CD1-CZ 3.99Å; I51-F58 HydrophobicContact CG1-CE1 4.17Å; I51-F58 HydrophobicContact CG1-CZ 4.42Å; E54-F58 HydrophobicContact CB-CB 3.94Å; E54-F58 HydrophobicContact CB-CD1 3.6Å; E54-F58 HydrophobicContact CB-CE1 4.23Å; E54-F58 HydrophobicContact CB-CG 3.76Å; E54-F58 HydrophobicContact CG-CD1 4.1Å; E54-F58 HydrophobicContact CG-CD2 4.48Å; E54-F58 HydrophobicContact CG-CE1 4.31Å; E54-F58 HydrophobicContact CG-CG 4.2Å; G55-F58 WeakPolarHBondContact O-CB 3.3Å; G55-F58 PolarHBondContact O-N 2.91Å; G55-F58 VanDerWaalsContact O-N 3.08Å; P56-F58 VanDerWaalsContact C-N 3.3Å; P56-F58 PolarHBondContact O-N 2.97Å; F58-D60 PolarHBondContact O-N 2.94Å; F58-G61 PolarHBondContact O-N 2.79Å; F58-E62 HydrophobicContact CD1-CG 4.43Å; F58-E62 HydrophobicContact CD2-CG 4.33Å; F58-E62 HydrophobicContact CE1-CG 4.06Å; F58-E62 HydrophobicContact CE2-CG 3.96Å; F58-E62 HydrophobicContact CZ-CG 3.8Å; F58-E62 WeakPolarHBondContact O-CB 3.36Å; F58-E62 WeakPolarHBondContact O-CG 3.17Å; F58-E62 PolarHBondContact O-N 3.03Å; F58-W166 AromaticContact CD2-CH2 3.57Å; F58-W166 HydrophobicContact CD2-CH2 3.57Å; F58-W166 HydrophobicContact CD2-CZ2 4.08Å; F58-W166 HydrophobicContact CD2-CZ3 4.07Å; F58-W166 HydrophobicContact CE2-CE3 4.48Å; F58-W166 AromaticContact CE2-CH2 3.85Å; F58-W166 HydrophobicContact CE2-CH2 3.85Å; F58-W166 HydrophobicContact CE2-CZ2 4.28Å; F58-W166 AromaticContact CE2-CZ3 3.95Å; F58-W166 HydrophobicContact CE2-CZ3 3.95Å; F58-Y170 WeakPolarHBondContact CE2-OH 3.35Å; F58-Y170 WeakPolarHBondContact CZ-OH 3.33Å
59W98.4Very high98Very high41 Ų4161.8 Ų61.816%0.15533%0.326CS..Hα-helixtrans-64.2-40.2-177.3-64.3111.7000113.1V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.14Å; V33-W59 HydrophobicContact CG1-CZ3 3.91Å; T44-W59 HydrophobicContact CG2-CE3 4.32Å; T44-W59 HydrophobicContact CG2-CZ3 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.48Å; P46-W59 HydrophobicContact CG-CH2 4.25Å; P46-W59 HydrophobicContact CG-CZ2 4.44Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.81Å; I51-W59 HydrophobicContact CG1-CZ2 4.09Å; I51-W59 HydrophobicContact CG2-CH2 3.97Å; I51-W59 HydrophobicContact CG2-CZ2 4.39Å; I51-W59 WeakPolarHBondContact O-CZ2 3.31Å; E54-W59 PolarHBondContact O-NE1 3.14Å; G55-W59 VanDerWaalsContact O-CD1 3.23Å; G55-W59 PolarHBondContact O-N 3.31Å; P56-W59 PolarHBondContact O-N 3.02Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 3.21Å; W59-T63 PolarHBondContact O-OG1 3.47Å
60D98.4Very high98Very high80 Ų8057.4 Ų57.443%0.42830%0.299SS..Hα-helixtrans-68.8-38.8176.2-77.5-16.8000111.6P56 F58 R64P56-D60 WeakPolarHBondContact O-CB 3.28Å; P56-D60 PolarHBondContact O-N 3.34Å; F58-D60 PolarHBondContact O-N 2.94Å; D60-R64 WeakPolarHBondContact O-CB 3.23Å; D60-R64 PolarHBondContact O-N 2.7Å
61G98.3Very high98.1Very high32 Ų3261.9 Ų61.933%0.3332%0.321SS..Hα-helixtrans-62-54.3174.400000112.2E57 F58 T63 R64 N65E57-G61 PolarHBondContact O-N 3.46Å; F58-G61 PolarHBondContact O-N 2.79Å; G61-T63 PolarHBondContact O-N 2.87Å; G61-R64 WeakPolarHBondContact O-CB 3.43Å; G61-R64 PolarHBondContact O-N 3.36Å; G61-N65 PolarHBondContact O-N 2.74Å
62E98.3Very high98.1Very high38 Ų3865.5 Ų65.518%0.17834%0.343CS..Hα-helixtrans-61.2-43.5178.2-75.1-58.2109.200111.4T44 F58 R64 N65 M66T44-E62 HydrophobicContact CG2-CB 4.14Å; F58-E62 HydrophobicContact CD1-CG 4.43Å; F58-E62 HydrophobicContact CD2-CG 4.33Å; F58-E62 HydrophobicContact CE1-CG 4.06Å; F58-E62 HydrophobicContact CE2-CG 3.96Å; F58-E62 HydrophobicContact CZ-CG 3.8Å; F58-E62 WeakPolarHBondContact O-CB 3.36Å; F58-E62 WeakPolarHBondContact O-CG 3.17Å; F58-E62 PolarHBondContact O-N 3.03Å; E62-R64 VanDerWaalsContact C-N 3.31Å; E62-R64 PolarHBondContact O-N 2.94Å; E62-N65 WeakPolarHBondContact O-CB 3.29Å; E62-N65 PolarHBondContact O-N 3.13Å; E62-M66 VanDerWaalsContact O-CG 3.3Å; E62-M66 WeakPolarHBondContact O-CG 3.45Å; E62-M66 PolarHBondContact O-N 2.82Å
63T98.6Very high98.1Very high12 Ų1260.1 Ų60.17%0.07432%0.317CS..Hα-helixtrans-60-42.3176.5-66.80000111.6R43 T44 W59 G61 M66 K67R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.2Å; T44-T63 PolarHBondContact N-OG1 3Å; T44-T63 PolarHBondContact OG1-N 2.86Å; W59-T63 WeakPolarHBondContact O-CB 3.49Å; W59-T63 PolarHBondContact O-N 3.21Å; W59-T63 PolarHBondContact O-OG1 3.47Å; G61-T63 PolarHBondContact O-N 2.87Å; T63-M66 PolarHBondContact O-N 3.2Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CB 3.48Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 2.69Å
64R98.6Very high98.2Very high182 Ų18257.3 Ų57.369%0.68730%0.301SS*.Hα-helixtrans-64.6-42.4177-169.1-174.2-56.11595.7110.9D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.23Å; D60-R64 PolarHBondContact O-N 2.7Å; G61-R64 WeakPolarHBondContact O-CB 3.43Å; G61-R64 PolarHBondContact O-N 3.36Å; E62-R64 VanDerWaalsContact C-N 3.31Å; E62-R64 PolarHBondContact O-N 2.94Å; R64-K67 PolarHBondContact O-N 3.36Å; R64-A68 WeakPolarHBondContact O-CB 3.22Å; R64-A68 PolarHBondContact O-N 3.02Å
65N98.1Very high98.2Very high70 Ų7061.9 Ų61.937%0.37432%0.323SS..Hα-helixtrans-62.3-43.8177.4-171.137.7000112.1G61 E62 A68 S69G61-N65 PolarHBondContact O-N 2.74Å; E62-N65 WeakPolarHBondContact O-CB 3.29Å; E62-N65 PolarHBondContact O-N 3.13Å; N65-A68 PolarHBondContact O-N 3.16Å; N65-S69 WeakPolarHBondContact O-CB 3.14Å; N65-S69 PolarHBondContact O-N 3.17Å; N65-S69 PolarHBondContact O-OG 3.2Å
66M98.4Very high98.3Very high4 Ų463.1 Ų63.12%0.0232%0.323CS..Hα-helixtrans-66.2-39.4176.9-64.3-56.7133.500112.3Y8 F21 A23 F35 E62 T63 S69 A70Y8-M66 HydrophobicContact CE1-CE 4.24Å; Y8-M66 HydrophobicContact CE1-SD 3.94Å; Y8-M66 WeakPolarHBondContact OH-CE 3.48Å; F21-M66 HydrophobicContact CE1-CB 4.5Å; F21-M66 HydrophobicContact CE1-SD 4.33Å; A23-M66 HydrophobicContact CB-SD 3.51Å; A23-M66 VanDerWaalsContact CB-SD 3.51Å; F35-M66 HydrophobicContact CB-CB 4.01Å; F35-M66 HydrophobicContact CB-CG 3.81Å; F35-M66 HydrophobicContact CD1-CB 3.83Å; F35-M66 HydrophobicContact CD2-CB 3.45Å; F35-M66 VanDerWaalsContact CD2-CB 3.45Å; F35-M66 HydrophobicContact CD2-CG 4.02Å; F35-M66 HydrophobicContact CE1-CB 4.13Å; F35-M66 HydrophobicContact CE2-CB 3.79Å; F35-M66 HydrophobicContact CG-CB 3.48Å; F35-M66 VanDerWaalsContact CG-CB 3.48Å; F35-M66 HydrophobicContact CG-CG 3.87Å; F35-M66 HydrophobicContact CZ-CB 4.12Å; E62-M66 VanDerWaalsContact O-CG 3.3Å; E62-M66 WeakPolarHBondContact O-CG 3.45Å; E62-M66 PolarHBondContact O-N 2.82Å; T63-M66 PolarHBondContact O-N 3.2Å; M66-S69 PolarHBondContact O-N 2.84Å; M66-A70 WeakPolarHBondContact O-CB 3.45Å; M66-A70 PolarHBondContact O-N 2.64Å
67K98.5Very high98.3Very high101 Ų10159.5 Ų59.544%0.43930%0.299SS..Hα-helixtrans-64.4-41.5174.5-75.6177.9178.8177.60112.5F35 P42 T63 R64 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.1Å; F35-K67 HydrophobicContact CZ-CG 3.94Å; P42-K67 WeakPolarHBondContact O-CE 3.46Å; P42-K67 PolarHBondContact O-NZ 2.97Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CB 3.48Å; T63-K67 WeakPolarHBondContact O-CG 3.38Å; T63-K67 PolarHBondContact O-N 2.69Å; R64-K67 PolarHBondContact O-N 3.36Å; K67-A70 PolarHBondContact O-N 3.18Å; K67-Q71 PolarHBondContact O-N 3.25Å
68A98.6Very high98.3Very high54 Ų5458.2 Ų58.245%0.44629%0.288SS..Hα-helixtrans-63.7-46.1174.200000110.9R64 N65 A70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.22Å; R64-A68 PolarHBondContact O-N 3.02Å; N65-A68 PolarHBondContact O-N 3.16Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 3.46Å; A68-Q71 PolarHBondContact O-N 2.78Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; A68-T72 PolarHBondContact O-N 3.3Å; A68-T72 PolarHBondContact O-OG1 3.03Å
69S98.4Very high98.3Very high16 Ų1658.4 Ų58.411%0.11229%0.289CS..Hα-helixtrans-57-45.3176.1-63.80000111.7N65 M66 Q71 T72 Y73N65-S69 WeakPolarHBondContact O-CB 3.14Å; N65-S69 PolarHBondContact O-N 3.17Å; N65-S69 PolarHBondContact O-OG 3.2Å; M66-S69 PolarHBondContact O-N 2.84Å; S69-Q71 VanDerWaalsContact C-N 3.28Å; S69-Q71 PolarHBondContact O-N 3.23Å; S69-T72 WeakPolarHBondContact O-CB 3.31Å; S69-T72 PolarHBondContact O-N 3.09Å; S69-T72 VanDerWaalsContact O-N 3.11Å; S69-Y73 WeakPolarHBondContact O-CD2 3.38Å; S69-Y73 PolarHBondContact O-N 2.79Å
70A98.4Very high98.3Very high16 Ų1656.7 Ų56.713%0.13228%0.284CS..Hα-helixtrans-56.3-4017700000112.9F21 M66 K67 A68 R74F21-A70 HydrophobicContact CB-CB 3.69Å; F21-A70 HydrophobicContact CD1-CB 3.77Å; F21-A70 HydrophobicContact CD2-CB 4.43Å; F21-A70 HydrophobicContact CG-CB 3.7Å; M66-A70 WeakPolarHBondContact O-CB 3.45Å; M66-A70 PolarHBondContact O-N 2.64Å; K67-A70 PolarHBondContact O-N 3.18Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 3.46Å; A70-R74 WeakPolarHBondContact O-CB 3.35Å; A70-R74 PolarHBondContact O-N 2.93Å
71Q98.3Very high98.2Very high112 Ų11254.3 Ų54.352%0.52327%0.271SS..Hα-helixtrans-68.7-43.2175.5-63.1-54.5-39.300112K67 A68 S69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.25Å; A68-Q71 PolarHBondContact O-N 2.78Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; S69-Q71 VanDerWaalsContact C-N 3.28Å; S69-Q71 PolarHBondContact O-N 3.23Å; Q71-Y73 PolarHBondContact O-N 2.92Å; Q71-R74 WeakPolarHBondContact O-CB 3.35Å; Q71-R74 PolarHBondContact O-N 2.87Å; Q71-E75 PolarHBondContact O-N 3.14Å
72T98.3Very high98.2Very high75 Ų7560.4 Ų60.446%0.4628%0.284SS..Hα-helixtrans-58.5-46.4175.6-58.20000111.4A68 S69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.3Å; A68-T72 PolarHBondContact O-OG1 3.03Å; S69-T72 WeakPolarHBondContact O-CB 3.31Å; S69-T72 PolarHBondContact O-N 3.09Å; S69-T72 VanDerWaalsContact O-N 3.11Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.45Å; T72-E75 PolarHBondContact O-N 3Å; T72-N76 PolarHBondContact O-N 3.24Å; T72-N76 PolarHBondContact O-ND2 2.97Å; T72-N76 PolarHBondContact O-OD1 3.29Å
73Y98Very high98.2Very high13 Ų1360.8 Ų60.85%0.05128%0.284CS..Hα-helixtrans-69-31.8179.8-82.1-75.5000113.6Y8 A10 F21 S69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CD2-CE2 3.69Å; Y8-Y73 HydrophobicContact CE2-CE2 4.38Å; A10-Y73 HydrophobicContact CB-CD1 4.24Å; A10-Y73 HydrophobicContact CB-CG 4.09Å; F21-Y73 HydrophobicContact CD2-CD2 4.14Å; F21-Y73 HydrophobicContact CD2-CG 4.41Å; F21-Y73 AromaticContact CE2-CD2 3.5Å; F21-Y73 HydrophobicContact CE2-CD2 3.5Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.5Å; F21-Y73 HydrophobicContact CE2-CE2 4.06Å; F21-Y73 HydrophobicContact CE2-CG 4.14Å; F21-Y73 HydrophobicContact CZ-CD2 4.35Å; S69-Y73 WeakPolarHBondContact O-CD2 3.38Å; S69-Y73 PolarHBondContact O-N 2.79Å; Q71-Y73 PolarHBondContact O-N 2.92Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 3.35Å; Y73-L77 WeakPolarHBondContact O-CG 3.3Å; Y73-L77 PolarHBondContact O-N 3.27Å; Y73-I94 HydrophobicContact CD1-CB 4.17Å; Y73-I94 HydrophobicContact CD1-CG2 3.56Å; Y73-I94 HydrophobicContact CE1-CG2 3.5Å; Y73-R96 VanDerWaalsContact OH-CB 3.28Å; Y73-R96 WeakPolarHBondContact OH-CB 3.13Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å
74R98.1Very high98.2Very high59 Ų5963.2 Ų63.222%0.22329%0.292CS..Hα-helixtrans-61.7-43.2170.6175.4-176179.9-160.40.4111.6E18 P19 A70 Q71 T72 R78E18-R74 IonicContact OE1-CZ 2.94Å; E18-R74 IonicContact OE1-NE 3.94Å; E18-R74 IonicContact OE1-NH2 2.66Å; E18-R74 PolarHBondContact OE1-NH2 2.69Å; E18-R74 IonicContact OE2-CZ 3.95Å; E18-R74 IonicContact OE2-NE 2.81Å; E18-R74 PolarHBondContact OE2-NE 2.9Å; E18-R74 IonicContact OE2-NH2 3.85Å; E18-R74 PolarHBondContact OE2-NH2 3.22Å; P19-R74 HydrophobicContact CG-CB 4.47Å; P19-R74 HydrophobicContact CG-CG 4.15Å; A70-R74 WeakPolarHBondContact O-CB 3.35Å; A70-R74 PolarHBondContact O-N 2.93Å; Q71-R74 WeakPolarHBondContact O-CB 3.35Å; Q71-R74 PolarHBondContact O-N 2.87Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.45Å; R74-R78 VanDerWaalsContact CZ-NH2 3.34Å; R74-R78 VanDerWaalsContact NE-NH2 3.12Å; R74-R78 PolarHBondContact O-N 2.83Å
75E98.2Very high98.1Very high112 Ų11261.8 Ų61.852%0.52330%0.299SS..Hα-helixtrans-66.6-42.6174.1-174.8172.1-175.200111.6Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 3.14Å; T72-E75 PolarHBondContact O-N 3Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.25Å; E75-R78 WeakPolarHBondContact O-CB 3.45Å; E75-R78 PolarHBondContact O-N 2.87Å; E75-I79 HydrophobicContact CG-CD1 4Å; E75-I79 HydrophobicContact CG-CG1 4.45Å; E75-I79 WeakPolarHBondContact O-CG1 3.47Å; E75-I79 PolarHBondContact O-N 3.01Å
76N98.3Very high98.1Very high54 Ų5461.5 Ų61.529%0.28930%0.295SS..Hα-helixtrans-59.8-38177.9-68.8-16.2000112.4T72 Y73 R78 I79 A80 I94T72-N76 PolarHBondContact O-N 3.24Å; T72-N76 PolarHBondContact O-ND2 2.97Å; T72-N76 PolarHBondContact O-OD1 3.29Å; Y73-N76 PolarHBondContact O-N 3.35Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 3.22Å; N76-I79 PolarHBondContact O-N 3.28Å; N76-A80 WeakPolarHBondContact O-CB 3.46Å; N76-A80 PolarHBondContact O-N 3.39Å; N76-I94 HydrophobicContact CB-CD1 3.69Å
77L98.4Very high97.9Very high6 Ų665.2 Ų65.23%0.03132%0.321CS..Hα-helixtrans-59.1-43173.1-78.2163.2000111.5A10 P19 Y73 E75 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.7Å; Y73-L77 WeakPolarHBondContact O-CG 3.3Å; Y73-L77 PolarHBondContact O-N 3.27Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.25Å; L77-A80 PolarHBondContact O-N 2.65Å; L77-L81 WeakPolarHBondContact O-CG 3.3Å; L77-L81 PolarHBondContact O-N 3.15Å; L77-L81 VanDerWaalsContact O-N 3.1Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.88Å; L77-I94 HydrophobicContact CG-CG1 4.24Å; L77-Y117 HydrophobicContact CD2-CE2 4.39Å
78R97.8Very high97.7Very high123 Ų12368.3 Ų68.346%0.46434%0.337SS..Hα-helixtrans-67-36.4176.1-62.9171.7179.9158.4-2112.3R74 E75 N76 R82R74-R78 VanDerWaalsContact CZ-NH2 3.34Å; R74-R78 VanDerWaalsContact NE-NH2 3.12Å; R74-R78 PolarHBondContact O-N 2.83Å; E75-R78 WeakPolarHBondContact O-CB 3.45Å; E75-R78 PolarHBondContact O-N 2.87Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 3.22Å; R78-R82 PolarHBondContact O-N 3.16Å
79I98.1Very high97.5Very high27 Ų2769.6 Ų69.614%0.13835%0.348CS..Hα-helixtrans-65.3-46175.3-69.2166.1000110.2E75 N76 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4Å; E75-I79 HydrophobicContact CG-CG1 4.45Å; E75-I79 WeakPolarHBondContact O-CG1 3.47Å; E75-I79 PolarHBondContact O-N 3.01Å; N76-I79 PolarHBondContact O-N 3.28Å; I79-L81 PolarHBondContact O-N 3.24Å; I79-R82 VanDerWaalsContact CG1-NH2 3.34Å; I79-R82 WeakPolarHBondContact O-CB 3.37Å; I79-R82 PolarHBondContact O-N 2.88Å; I79-R82 VanDerWaalsContact O-N 3.09Å; I79-Y83 HydrophobicContact CG2-CD1 4.18Å; I79-Y83 HydrophobicContact CG2-CD2 3.92Å; I79-Y83 HydrophobicContact CG2-CE1 3.71Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.33Å
80A97.9Very high97.3Very high5 Ų570.1 Ų70.14%0.04136%0.355CS..Hα-helixtrans-60.1-44.1-179.900000111.6N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.46Å; N76-A80 PolarHBondContact O-N 3.39Å; L77-A80 PolarHBondContact O-N 2.65Å; A80-R82 PolarHBondContact O-N 3.07Å; A80-Y83 PolarHBondContact O-N 3.14Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 2.83Å; A80-Y84 PolarHBondContact O-N 3.37Å; A80-Y117 HydrophobicContact CB-CD2 3.99Å; A80-Y117 HydrophobicContact CB-CE1 4.09Å; A80-Y117 HydrophobicContact CB-CE2 3.49Å; A80-Y117 VanDerWaalsContact CB-CE2 3.49Å; A80-Y117 HydrophobicContact CB-CG 4.46Å
81L97.6Very high97.3Very high30 Ų3072.9 Ų72.916%0.15737%0.374CS..Hα-helixtrans-51-44.6173.2-72.8177.1000112.3L77 I79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.3Å; L77-L81 PolarHBondContact O-N 3.15Å; L77-L81 VanDerWaalsContact O-N 3.1Å; I79-L81 PolarHBondContact O-N 3.24Å; L81-N85 WeakPolarHBondContact O-CA 3.43Å; L81-N85 PolarHBondContact O-N 3.35Å; L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.31Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.44Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.29Å
82R97.7Very high97.3Very high160 Ų16068.4 Ų68.460%0.60435%0.353SS*.Hα-helixtrans-69.5-42.8178.6-67.2-173.8-65.5-129.51.5112.5R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-N 3.16Å; I79-R82 VanDerWaalsContact CG1-NH2 3.34Å; I79-R82 WeakPolarHBondContact O-CB 3.37Å; I79-R82 PolarHBondContact O-N 2.88Å; I79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 3.07Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.79Å; R82-N85 PolarHBondContact O-N 2.88Å
83Y97.9Very high97.3Very high45 Ų4567.5 Ų67.518%0.17635%0.345CS..Hα-helixtrans-64.2-35.2-179.8-69.2-8.5000112.5I79 A80 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.18Å; I79-Y83 HydrophobicContact CG2-CD2 3.92Å; I79-Y83 HydrophobicContact CG2-CE1 3.71Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.33Å; A80-Y83 PolarHBondContact O-N 3.14Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; Y83-A138 HydrophobicContact CD2-CB 4.41Å; Y83-I141 HydrophobicContact CD1-CD1 4.12Å; Y83-I141 HydrophobicContact CE1-CB 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.24Å; Y83-I141 HydrophobicContact CE1-CG2 3.9Å; Y83-I141 HydrophobicContact CE2-CB 4.18Å; Y83-I141 HydrophobicContact CE2-CG2 4.18Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; Y83-K145 PolarHBondContact OH-NZ 3.14Å
84Y97.9Very high97.4Very high63 Ų6367.6 Ų67.625%0.24735%0.346CS..THydrogen-bonded Turntrans-96.34.5-179.7-68.9-71.8000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.31Å; A80-Y84 WeakPolarHBondContact O-CD2 2.83Å; A80-Y84 PolarHBondContact O-N 3.37Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.79Å; Y84-Q86 PolarHBondContact O-N 2.82Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.29Å; Y84-Y117 HydrophobicContact CG-CE1 4.25Å; Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.48Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.11Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.35Å; Y84-D136 PolarHBondContact OH-OD2 2.9Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.3Very high97.4Very high153 Ų15368.6 Ų68.682%0.81835%0.353SS*.THydrogen-bonded Turntrans51.640.3-176.2-55.5-61.9000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.43Å; L81-N85 PolarHBondContact O-N 3.35Å; R82-N85 PolarHBondContact O-N 2.88Å
86Q97.4Very high97.4Very high64 Ų6465.8 Ų65.830%0.29934%0.338SS..  trans-90.2154.8-177.1-71169.9-34.600112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.31Å; Y84-Q86 PolarHBondContact O-N 2.82Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; Q86-Y117 PolarHBondContact OE1-OH 3.4Å
87S95.9Very high97.4Very high82 Ų8264.1 Ų64.157%0.57333%0.329SS*.  trans-74.7146.4176.3176.30000112A89 G90S87-A89 PolarHBondContact O-N 3.07Å; S87-A89 PolarHBondContact OG-N 3.35Å; S87-G90 PolarHBondContact O-N 2.7Å
88E93.9Very high97.5Very high166 Ų16664.8 Ų64.878%0.77633%0.331SS*.THydrogen-bonded Turntrans-68.1-11.1172.9-60.9-171.9171.300114P14 G90P14-E88 VanDerWaalsContact CB-O 3.31Å; P14-E88 WeakPolarHBondContact CB-O 3.18Å; P14-E88 WeakPolarHBondContact CG-O 3.46Å; E88-G90 VanDerWaalsContact C-N 3.32Å
89A94.3Very high97.5Very high81 Ų8158.9 Ų58.967%0.66931%0.309SS*.THydrogen-bonded Turntrans-78.3-17.7178.300000113.2S87S87-A89 PolarHBondContact O-N 3.07Å; S87-A89 PolarHBondContact OG-N 3.35Å
90G94.5Very high97.5Very high26 Ų2657.6 Ų57.627%0.26830%0.302SS..SBendtrans-77.2141.2-177.500000113.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.5Å; S87-G90 PolarHBondContact O-N 2.7Å; E88-G90 VanDerWaalsContact C-N 3.32Å; G90-H92 PolarHBondContact O-CD2 3.14Å
91S97.6Very high97.6Very high75 Ų7558.7 Ų58.752%0.52431%0.307SS..  trans-83.4128.8165.3-174.60000108.8S12S12-S91 PolarHBondContact O-OG 3.24Å
92H98.4Very high97.6Very high17 Ų1757.4 Ų57.48%0.07930%0.3CS..  trans-132.5153-175.7-65.2-76.8000110.7M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.45Å; S12-H92 PolarHBondContact N-O 3.06Å; S12-H92 PolarHBondContact OG-N 3.46Å; S12-H92 PolarHBondContact OG-O 3.37Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.44Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.29Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 3Å; G90-H92 PolarHBondContact O-CD2 3.14Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.21Å; H92-D118 IonicContact CE1-OD2 2.7Å; H92-D118 IonicContact CG-OD1 3.17Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 PolarHBondContact ND1-OD1 3.36Å; H92-D118 IonicContact ND1-OD2 3.36Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å
93I98.7Very high97.5Very high56 Ų5650.2 Ų50.229%0.28728%0.276SS..EExtended strand (participates in β ladder)trans-127.1129.9-175.7-58.8175.6000109.5T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.98Å; A10-I93 WeakPolarHBondContact O-CA 3.46Å; M11-I93 HydrophobicContact CB-CG1 4.31Å; M11-I93 HydrophobicContact CG-CG1 4Å; M11-I93 HydrophobicContact SD-CD1 4.46Å; I93-Q95 HydrophobicContact CG2-CG 3.88Å; I93-Y117 CarbonylContact O-C 3.56Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I93-D118 PolarHBondContact N-OD1 2.92Å; I93-D118 PolarHBondContact O-N 3.37Å
94I98.8Very high97.2Very high16 Ų1654 Ų548%0.08231%0.306CS..EExtended strand (participates in β ladder)trans-107.9132.6161.7-67.3173.2000108.3A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 2.99Å; A10-I94 PolarHBondContact O-N 2.83Å; Y73-I94 HydrophobicContact CD1-CB 4.17Å; Y73-I94 HydrophobicContact CD1-CG2 3.56Å; Y73-I94 HydrophobicContact CE1-CG2 3.5Å; N76-I94 HydrophobicContact CB-CD1 3.69Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.95Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.88Å; L77-I94 HydrophobicContact CG-CG1 4.24Å; I94-A116 WeakPolarHBondContact CA-O 3.38Å; I94-Y117 HydrophobicContact CD1-CD2 4.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.13Å
95Q98.8Very high97Very high80 Ų8056 Ų5637%0.37432%0.321SS..EExtended strand (participates in β ladder)trans-117.9147.1171-64.9169.4-87.300109.7Y8 T9 I93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.5Å; T9-Q95 HydrophobicContact CG2-CG 4.36Å; I93-Q95 HydrophobicContact CG2-CG 3.88Å; Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.43Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.78Å; Q95-A116 PolarHBondContact O-N 3.09Å
96R98.7Very high96.7Very high53 Ų5349.6 Ų49.620%0.229%0.291CS..EExtended strand (participates in β ladder)trans-135.6138.3167.4179.8179.3175.3-167.83.6109.8F7 Y8 Y73 Y98 D113 Q114F7-R96 WeakPolarHBondContact CA-O 3.4Å; Y8-R96 PolarHBondContact N-O 3.12Å; Y8-R96 PolarHBondContact O-N 2.8Å; Y73-R96 VanDerWaalsContact OH-CB 3.28Å; Y73-R96 WeakPolarHBondContact OH-CB 3.13Å; Y73-R96 WeakPolarHBondContact OH-CD 3.27Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; R96-D113 IonicContact CZ-OD1 3Å; R96-D113 IonicContact NE-OD1 2.94Å; R96-D113 PolarHBondContact NE-OD1 2.86Å; R96-D113 IonicContact NE-OD2 2.67Å; R96-D113 IonicContact NH2-OD1 3.61Å; R96-D113 PolarHBondContact NH2-OD1 3.18Å; R96-D113 IonicContact NH2-OD2 3.11Å; R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.44Å; R96-Q114 WeakPolarHBondContact CG-O 3.32Å
97M98.8Very high96.6Very high19 Ų1954.7 Ų54.79%0.09431%0.308CS..EExtended strand (participates in β ladder)trans-122.1128.8167.4-174.9-77.1-68.100108R5 Y6 F7 H112 Q114R5-M97 HydrophobicContact CG-SD 4.5Å; Y6-M97 WeakPolarHBondContact O-CA 3.4Å; F7-M97 HydrophobicContact CD1-CB 4.02Å; F7-M97 HydrophobicContact CD1-CG 3.66Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.36Å; F7-M97 HydrophobicContact CZ-CG 4.05Å; M97-H112 HydrophobicContact CE-CB 3.89Å; M97-H112 HydrophobicContact SD-CB 4.1Å; M97-Q114 HydrophobicContact CB-CG 4.23Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 PolarHBondContact N-O 2.97Å; M97-Q114 PolarHBondContact O-N 3.31Å
98Y98.8Very high96.7Very high19 Ų1953.3 Ų53.38%0.07529%0.294CS..EExtended strand (participates in β ladder)trans-145.1157.8172.372.1-86.9000110.8R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.14Å; Y6-Y98 AromaticContact CD2-CE2 3.84Å; Y6-Y98 HydrophobicContact CD2-CE2 3.84Å; Y6-Y98 AromaticContact CD2-CZ 3.86Å; Y6-Y98 HydrophobicContact CG-CE1 4.3Å; Y6-Y98 HydrophobicContact CG-CE2 4.26Å; Y6-Y98 AromaticContact CG-CZ 3.81Å; Y6-Y98 PolarHBondContact N-O 2.88Å; Y6-Y98 PolarHBondContact O-N 3.22Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å; Y8-Y98 HydrophobicContact CD2-CE1 4.25Å; Y8-Y98 HydrophobicContact CE1-CE1 4.13Å; Y8-Y98 AromaticContact CE2-CE1 3.64Å; Y8-Y98 HydrophobicContact CE2-CE1 3.64Å; Y8-Y98 AromaticContact CZ-CE1 3.58Å; Y8-Y98 PolarHBondContact OH-OH 2.92Å; R96-Y98 HydrophobicContact CG-CD1 4.18Å; Y98-H112 CarbonylContact C-O 3.51Å; Y98-H112 WeakPolarHBondContact CA-O 3.39Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.46Å; Y98-D113 VanDerWaalsContact CB-OD1 3.26Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.44Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å
99G98.7Very high96.8Very high0 Ų051.4 Ų51.40%029%0.288CS..EExtended strand (participates in β ladder)trans155.9-173.3-178.800000113.9M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; G99-G111 CarbonylContact O-C 3.55Å; G99-H112 PolarHBondContact N-O 3.45Å; G99-H112 PolarHBondContact O-N 3.27Å; G99-L159 WeakPolarHBondContact O-CD2 3.09Å
100C98.8Very high97Very high0 Ų052.4 Ų52.40%027%0.274CS..EExtended strand (participates in β ladder)trans-131.7146.8-172.850.50000111.2S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.47Å; M4-C100 PolarHBondContact N-O 3.07Å; M4-C100 PolarHBondContact O-N 3.2Å; C100-L108 HydrophobicContact CB-CD1 3.61Å; C100-R110 WeakPolarHBondContact CA-O 3.29Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.38Å; C100-C163 PolarHBondContact N-SG 3.06Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.45Å
101D98.6Very high97.1Very high27 Ų2751.3 Ų51.314%0.14426%0.263CS..EExtended strand (participates in β ladder)trans-110.8134.2172.8-55.6-26.2000108.9H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.59Å; H2-D101 WeakPolarHBondContact O-CA 3.31Å; S3-D101 WeakPolarHBondContact CB-OD1 3.31Å; R5-D101 IonicContact CZ-OD1 3.47Å; R5-D101 IonicContact NE-OD1 3.43Å; R5-D101 PolarHBondContact NE-OD1 2.91Å; R5-D101 IonicContact NH2-OD1 2.84Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 2.69Å; R5-D101 PolarHBondContact NH2-OD2 3.3Å; D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.9Å; D101-R110 PolarHBondContact O-N 2.75Å; D101-H112 IonicContact OD1-NE2 3.71Å; D101-H112 IonicContact OD2-CD2 3.86Å; D101-H112 IonicContact OD2-CE1 3.58Å; D101-H112 IonicContact OD2-NE2 3.6Å; D101-H112 PolarHBondContact OD2-NE2 3.08Å
102L98.1Very high97.2Very high3 Ų348.7 Ų48.72%0.01624%0.243CC..EExtended strand (participates in β ladder)trans-106.9135.6175-55.5-177000111.1S1 H2 R107 V164 L167 R168S1-L102 VanDerWaalsContact CA-O 3.25Å; S1-L102 WeakPolarHBondContact CA-O 3.42Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.35Å; H2-L102 PolarHBondContact N-O 3.17Å; H2-L102 VanDerWaalsContact N-O 3.12Å; H2-L102 PolarHBondContact O-N 3.14Å; L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.17Å; L102-V164 HydrophobicContact CD1-CG1 4.47Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.75Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.64Å; L102-L167 HydrophobicContact CD1-CG 3.74Å; L102-L167 HydrophobicContact CG-CD2 3.58Å; L102-L167 HydrophobicContact CG-CG 4.26Å; L102-R168 HydrophobicContact CD1-CG 3.96Å
103G95.9Very high97.2Very high9 Ų948 Ų489%0.09324%0.24CC..  trans-67.1173.3167.100000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 2.81Å; G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.4Å; G103-R107 PolarHBondContact N-O 3.31Å
104P91.8Very high97.2Very high124 Ų12449.4 Ų49.481%0.80525%0.245SC*.THydrogen-bonded Turntrans-60.1-24.2175.7-22.934.1000114.1G106P104-G106 PolarHBondContact O-N 3.49Å
105D92.4Very high97.2Very high105 Ų10549.3 Ų49.356%0.56125%0.246SC*.THydrogen-bonded Turntrans-80.62174.468.6-15.3000113.2G103 R107G103-D105 PolarHBondContact O-N 2.81Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.42Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 VanDerWaalsContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CD 3.21Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-NE 3.36Å
106G90.8Very high97.2Very high19 Ų1946.3 Ų46.320%0.19623%0.234CC..SBendtrans72.78.1-17900000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.4Å; P104-G106 PolarHBondContact O-N 3.49Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 PolarHBondContact O-NH2 3.11Å
107R95.5Very high97.2Very high172 Ų17244.4 Ų44.465%0.64923%0.228SC*.SBendtrans-86.7155176.9-63.2-173.4-179.7165.3-2.6111.1L102 G103 D105 L109L102-R107 VanDerWaalsContact CA-O 3.27Å; L102-R107 WeakPolarHBondContact CA-O 3.17Å; G103-R107 PolarHBondContact N-O 3.31Å; D105-R107 PolarHBondContact O-N 2.89Å; D105-R107 WeakPolarHBondContact OD1-CB 3.42Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 VanDerWaalsContact OD2-CD 3.22Å; D105-R107 WeakPolarHBondContact OD2-CD 3.21Å; D105-R107 WeakPolarHBondContact OD2-CG 3.38Å; D105-R107 IonicContact OD2-NE 3.36Å; R107-L109 PolarHBondContact O-N 2.77Å; R107-L109 VanDerWaalsContact O-N 3.13Å
108L97.8Very high97.2Very high52 Ų5246.6 Ų46.627%0.27224%0.24SC..EExtended strand (participates in β ladder)trans-58.3118.8174.9-176.371.4000109.3C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.61Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; L108-L129 HydrophobicContact CD2-CD1 4.25Å; L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L108-V164 HydrophobicContact CB-CG2 4.06Å; L108-V164 HydrophobicContact CD1-CG2 4Å
109L97.5Very high97.1Very high126 Ų12648.6 Ų48.666%0.6627%0.266SS*.EExtended strand (participates in β ladder)trans-89.7-44.5171.1-179.763.7000110.2D101 R107D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3Å; R107-L109 PolarHBondContact O-N 2.77Å; R107-L109 VanDerWaalsContact O-N 3.13Å
110R97.2Very high97.1Very high102 Ų10256.2 Ų56.239%0.38530%0.299SS..EExtended strand (participates in β ladder)trans-157.3141.9-177.4-175.2171.7174.41488.2111.4C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.29Å; D101-R110 HydrophobicContact CB-CB 4.46Å; D101-R110 PolarHBondContact N-O 2.9Å; D101-R110 PolarHBondContact O-N 2.75Å; L108-R110 WeakPolarHBondContact CD1-O 3.37Å; R110-H112 WeakPolarHBondContact CD-CE1 3.38Å; R110-H112 PolarHBondContact NE-CE1 2.73Å; R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 2.98Å; R110-E127 IonicContact NE-OE1 3.73Å; R110-E127 VanDerWaalsContact NH1-CD 3.35Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 3.21Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 3.82Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å
111G98.4Very high97.1Very high3 Ų362.5 Ų62.53%0.03133%0.332CS..EExtended strand (participates in β ladder)trans-106.1152.3167.500000111.1G99G99-G111 CarbonylContact O-C 3.55Å
112H98.6Very high97.1Very high21 Ų2162.5 Ų62.510%0.09733%0.33CS..EExtended strand (participates in β ladder)trans-133.8138.2-179.3-56-94000110.1R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 3.39Å; R5-H112 VanDerWaalsContact NH2-NE2 3.16Å; M97-H112 HydrophobicContact CE-CB 3.89Å; M97-H112 HydrophobicContact SD-CB 4.1Å; Y98-H112 CarbonylContact C-O 3.51Å; Y98-H112 WeakPolarHBondContact CA-O 3.39Å; Y98-H112 VanDerWaalsContact CB-O 3.28Å; Y98-H112 WeakPolarHBondContact CB-O 3.46Å; G99-H112 PolarHBondContact N-O 3.45Å; G99-H112 PolarHBondContact O-N 3.27Å; D101-H112 IonicContact OD1-NE2 3.71Å; D101-H112 IonicContact OD2-CD2 3.86Å; D101-H112 IonicContact OD2-CE1 3.58Å; D101-H112 IonicContact OD2-NE2 3.6Å; D101-H112 PolarHBondContact OD2-NE2 3.08Å; R110-H112 WeakPolarHBondContact CD-CE1 3.38Å; R110-H112 PolarHBondContact NE-CE1 2.73Å
113D98.7Very high97.2Very high2 Ų262.5 Ų62.51%0.01133%0.331CS..EExtended strand (participates in β ladder)trans-152.3111.3162.6-173.381.5000108.4R96 Y98 L125 L155R96-D113 IonicContact CZ-OD1 3Å; R96-D113 IonicContact NE-OD1 2.94Å; R96-D113 PolarHBondContact NE-OD1 2.86Å; R96-D113 IonicContact NE-OD2 2.67Å; R96-D113 IonicContact NH2-OD1 3.61Å; R96-D113 PolarHBondContact NH2-OD1 3.18Å; R96-D113 IonicContact NH2-OD2 3.11Å; Y98-D113 VanDerWaalsContact CB-OD1 3.26Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.44Å; D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 WeakPolarHBondContact O-CB 3.43Å; D113-L125 PolarHBondContact O-N 3.35Å; D113-L155 HydrophobicContact CB-CD1 4.13Å
114Q98.7Very high97.3Very high85 Ų8563.3 Ų63.340%0.39734%0.336SS..EExtended strand (participates in β ladder)trans-143.5144.2-178.165.6-168.621.200111.2R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.6Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.44Å; R96-Q114 WeakPolarHBondContact CG-O 3.32Å; M97-Q114 HydrophobicContact CB-CG 4.23Å; M97-Q114 HydrophobicContact CE-CG 3.95Å; M97-Q114 PolarHBondContact N-O 2.97Å; M97-Q114 PolarHBondContact O-N 3.31Å; Q114-I123 WeakPolarHBondContact CA-O 3.46Å; Q114-A124 HydrophobicContact CB-CB 3.85Å
115S98.8Very high97.7Very high15 Ų1558 Ų5811%0.10530%0.301CS..EExtended strand (participates in β ladder)trans-125.7147.9179.4-58.40000111.1Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.59Å; Q95-S115 WeakPolarHBondContact O-CA 3.43Å; S115-Y122 WeakPolarHBondContact O-CA 3.47Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 2.89Å; S115-I123 PolarHBondContact N-O 3.04Å; S115-I123 PolarHBondContact O-N 2.82Å
116A98.8Very high98Very high16 Ų1655.1 Ų55.113%0.13229%0.286CS..EExtended strand (participates in β ladder)trans-126.1150.3175.500000110.6I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.38Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 2.78Å; Q95-A116 PolarHBondContact O-N 3.09Å; A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.08Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å
117Y98.8Very high98.3Very high14 Ų1460.5 Ų60.56%0.05531%0.306CS..EExtended strand (participates in β ladder)trans-124.8126.4174.1-174.6-118.7000109.9L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.39Å; A80-Y117 HydrophobicContact CB-CD2 3.99Å; A80-Y117 HydrophobicContact CB-CE1 4.09Å; A80-Y117 HydrophobicContact CB-CE2 3.49Å; A80-Y117 VanDerWaalsContact CB-CE2 3.49Å; A80-Y117 HydrophobicContact CB-CG 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.45Å; Y84-Y117 HydrophobicContact CD2-CE1 3.45Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.45Å; Y84-Y117 AromaticContact CE2-CD1 3.43Å; Y84-Y117 HydrophobicContact CE2-CD1 3.43Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.43Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.29Å; Y84-Y117 HydrophobicContact CG-CE1 4.25Å; Q86-Y117 PolarHBondContact OE1-OH 3.4Å; H92-Y117 HydrophobicContact CB-CE2 3.93Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; I93-Y117 CarbonylContact O-C 3.56Å; I93-Y117 WeakPolarHBondContact O-CA 3.37Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I94-Y117 HydrophobicContact CD1-CD2 4.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.13Å; Y117-G119 PolarHBondContact O-N 3.31Å; Y117-K120 PolarHBondContact N-O 2.8Å; Y117-K120 PolarHBondContact O-N 3.36Å
118D98.4Very high98.4Very high65 Ų6556.3 Ų56.335%0.34830%0.296SS..THydrogen-bonded Turntrans4940.7-176-65.6-21.8000113.4H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.26Å; H92-D118 WeakPolarHBondContact CB-OD1 3.21Å; H92-D118 IonicContact CE1-OD2 2.7Å; H92-D118 IonicContact CG-OD1 3.17Å; H92-D118 IonicContact CG-OD2 3.92Å; H92-D118 IonicContact ND1-OD1 2.75Å; H92-D118 PolarHBondContact ND1-OD1 3.36Å; H92-D118 IonicContact ND1-OD2 3.36Å; H92-D118 PolarHBondContact ND1-OD2 2.88Å; I93-D118 PolarHBondContact N-OD1 2.92Å; I93-D118 PolarHBondContact O-N 3.37Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.42Å
119G97.8Very high98.4Very high60 Ų6054.2 Ų54.262%0.61929%0.285SS*.THydrogen-bonded Turntrans786.1177.700000115.4Y117Y117-G119 PolarHBondContact O-N 3.31Å
120K98.6Very high98.5Very high160 Ų16051.5 Ų51.570%0.69628%0.277SS*.EExtended strand (participates in β ladder)trans-111.9144.4175.1-63.3-178.7-178.9179.20110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.56Å; A116-K120 WeakPolarHBondContact CA-O 3.08Å; A116-K120 WeakPolarHBondContact CB-O 3.2Å; Y117-K120 PolarHBondContact N-O 2.8Å; Y117-K120 PolarHBondContact O-N 3.36Å; D118-K120 VanDerWaalsContact C-N 3.3Å; D118-K120 PolarHBondContact O-N 3.42Å; K120-Y122 PolarHBondContact O-N 3.09Å
121D98.7Very high98.5Very high132 Ų13248.5 Ų48.571%0.70627%0.271SS*.EExtended strand (participates in β ladder)trans-52.3135.8174-68.7-15.6000110.6A135D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å
122Y98.8Very high98.5Very high27 Ų2749 Ų4911%0.10627%0.272CS..EExtended strand (participates in β ladder)trans-113.8-62.4179.8-179.5-109.1000110.1Y84 S115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.38Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.45Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.48Å; S115-Y122 WeakPolarHBondContact O-CA 3.47Å; S115-Y122 WeakPolarHBondContact O-CB 3.45Å; S115-Y122 PolarHBondContact O-N 2.89Å; K120-Y122 PolarHBondContact O-N 3.09Å; Y122-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 PolarHBondContact O-N 3.38Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.84Å; Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.12Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å
123I98.8Very high98.5Very high4 Ų451.8 Ų51.82%0.02129%0.291CS..EExtended strand (participates in β ladder)trans-150.5141.4179.1-161.5170.9000110.3Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.46Å; S115-I123 PolarHBondContact N-O 3.04Å; S115-I123 PolarHBondContact O-N 2.82Å; I123-W132 HydrophobicContact CD1-CB 4.37Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CG1-CB 4.42Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.38Å; I123-T142 HydrophobicContact CD1-CG2 4.17Å; I123-Q143 HydrophobicContact CD1-CB 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å
124A98.9Very high98.5Very high26 Ų2652.8 Ų52.822%0.21530%0.299CS..EExtended strand (participates in β ladder)trans-134.2138.6178.200000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.85Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.65Å
125L98.9Very high98.5Very high13 Ų1351.6 Ų51.67%0.06831%0.305CS..EExtended strand (participates in β ladder)trans-71.6126.6167.6-175.767.8000108.1D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.93Å; D113-L125 HydrophobicContact CB-CD2 4.15Å; D113-L125 WeakPolarHBondContact O-CB 3.43Å; D113-L125 PolarHBondContact O-N 3.35Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.24Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; L125-A152 HydrophobicContact CD1-CB 3.97Å; L125-L155 HydrophobicContact CD2-CB 4.12Å; L125-L155 HydrophobicContact CD2-CD1 4.33Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å
126N98.7Very high98.5Very high44 Ų4453.4 Ų53.424%0.23531%0.313CS..  trans-70162.5179.3-67.6-27.2000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.82Å; N126-L129 PolarHBondContact O-N 3.42Å; N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.33Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.19Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
127E97.9Very high98.5Very high132 Ų13257.8 Ų57.862%0.61734%0.338SS*.THydrogen-bonded Turntrans-58.7-21.9-179-66.4-178.3-166.200113.7R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.42Å; R110-E127 IonicContact CZ-OE1 2.98Å; R110-E127 IonicContact NE-OE1 3.73Å; R110-E127 VanDerWaalsContact NH1-CD 3.35Å; R110-E127 IonicContact NH1-OE1 2.96Å; R110-E127 PolarHBondContact NH1-OE1 3.21Å; R110-E127 VanDerWaalsContact NH2-CG 3.3Å; R110-E127 IonicContact NH2-OE1 3.82Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å; E127-L129 PolarHBondContact O-N 3.41Å
128D97.9Very high98.4Very high83 Ų8357.3 Ų57.344%0.44434%0.337SS..THydrogen-bonded Turntrans-71.1-8174.769.319.5000114.1N126 S130 S131N126-D128 PolarHBondContact O-N 2.82Å; D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 WeakPolarHBondContact OD1-CA 3.44Å; D128-S130 PolarHBondContact OD1-N 2.91Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.88Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 WeakPolarHBondContact OD2-CB 3.26Å; D128-S131 PolarHBondContact OD2-OG 2.63Å
129L98.3Very high98.4Very high8 Ų854.2 Ų54.24%0.04232%0.32CS..SBendtrans54.130-177.3-51.3-177.1000113.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.25Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.34Å; N126-L129 PolarHBondContact O-N 3.42Å; E127-L129 PolarHBondContact O-N 3.41Å; L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.36Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L129-E160 HydrophobicContact CD1-CG 4.24Å
130S98Very high98.5Very high70 Ų7055 Ų5549%0.4931%0.308SS..SBendtrans-141.6-24.8-174.966.10000113.9D128 A152D128-S130 PolarHBondContact O-N 2.86Å; D128-S130 WeakPolarHBondContact OD1-CA 3.44Å; D128-S130 PolarHBondContact OD1-N 2.91Å; D128-S130 PolarHBondContact OD1-OG 3.49Å; D128-S130 PolarHBondContact OD2-OG 2.88Å; S130-A152 WeakPolarHBondContact O-CB 3.46Å
131S98.3Very high98.5Very high38 Ų3850.3 Ų50.327%0.26629%0.29SS..  trans-121.1165.4-179.470.30000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.49Å; N126-S131 WeakPolarHBondContact CB-OG 3.33Å; N126-S131 PolarHBondContact N-O 3.18Å; N126-S131 PolarHBondContact ND2-OG 3.19Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.85Å; D128-S131 PolarHBondContact OD1-OG 2.96Å; D128-S131 WeakPolarHBondContact OD2-CB 3.26Å; D128-S131 PolarHBondContact OD2-OG 2.63Å
132W98.8Very high98.5Very high13 Ų1344.8 Ų44.85%0.04926%0.261CS..EExtended strand (participates in β ladder)trans-122.4145.3-174.1-6194.8000111.5I123 A124 L125 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.37Å; I123-W132 HydrophobicContact CD1-CD2 4.42Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CG1-CB 4.42Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.43Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.09Å; L125-W132 HydrophobicContact CB-CZ3 3.62Å; L125-W132 HydrophobicContact CD1-CD2 4.24Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.15Å; L125-W132 HydrophobicContact CG-CZ3 4.47Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.75Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.37Å; W132-W146 AromaticContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CZ2-CD2 4.28Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.25Å; W132-W146 HydrophobicContact CZ3-CZ3 3.25Å; W132-V151 HydrophobicContact CH2-CG1 4.48Å; W132-V151 HydrophobicContact CZ2-CB 4.31Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.9Å; W132-L155 HydrophobicContact CZ3-CD1 4.43Å
133T98.8Very high98.5Very high80 Ų8045.4 Ų45.449%0.49127%0.265SS..EExtended strand (participates in β ladder)trans-107.1115.8163.7-66.10000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.38Å; A124-T133 PolarHBondContact N-O 3.13Å; A124-T133 PolarHBondContact O-N 2.65Å; N126-T133 WeakPolarHBondContact OD1-CB 3.43Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
134A98.7Very high98.5Very high23 Ų2352.8 Ų52.819%0.1929%0.293CS..EExtended strand (participates in β ladder)trans-96.8131.3174.800000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.74Å; A134-Q140 HydrophobicContact CB-CG 3.92Å; A134-Q143 HydrophobicContact CB-CB 4.41Å
135A98.5Very high98.4Very high61 Ų6157 Ų5750%0.50431%0.306SS..SBendtrans-74.5-30.1-17500000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 PolarHBondContact O-N 3.38Å
136D98.3Very high98.4Very high52 Ų5259.3 Ų59.328%0.27831%0.314SS..SBendtrans-151.6-176.9-178.165.128.7000112.7Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.11Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.35Å; Y84-D136 PolarHBondContact OH-OD2 2.9Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.89Å; D136-A138 WeakPolarHBondContact OD1-CA 3.41Å; D136-A138 WeakPolarHBondContact OD1-CB 3.45Å; D136-A138 PolarHBondContact OD1-N 2.85Å; D136-A139 PolarHBondContact O-N 2.98Å; D136-A139 PolarHBondContact OD1-N 2.85Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 3.37Å
137T98.3Very high98.4Very high108 Ų10861.8 Ų61.866%0.66332%0.324SS*.Hα-helixtrans-65.9-27-179.352.90000113.5
138A98.1Very high98.5Very high4 Ų459.8 Ų59.83%0.03333%0.33CS..Hα-helixtrans-72.4-42.2174.700000110.7Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.41Å; Y84-A138 HydrophobicContact CD1-CB 4.2Å; Y84-A138 HydrophobicContact CD2-CB 4.45Å; Y84-A138 HydrophobicContact CE1-CB 3.64Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.41Å; Y122-A138 PolarHBondContact OH-O 2.84Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.89Å; D136-A138 WeakPolarHBondContact OD1-CA 3.41Å; D136-A138 WeakPolarHBondContact OD1-CB 3.45Å; D136-A138 PolarHBondContact OD1-N 2.85Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; A138-Q140 PolarHBondContact O-N 3.02Å; A138-I141 WeakPolarHBondContact O-CB 3.16Å; A138-I141 PolarHBondContact O-N 3.02Å
139A98.4Very high98.5Very high0 Ų058.6 Ų58.60%033%0.331CS..Hα-helixtrans-64.3-34.6173.400000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.88Å; Y122-A139 HydrophobicContact CE1-CB 4.44Å; Y122-A139 HydrophobicContact CE2-CB 3.74Å; Y122-A139 HydrophobicContact CG-CB 4.27Å; Y122-A139 WeakPolarHBondContact O-CB 3.12Å; A134-A139 HydrophobicContact CB-CB 3.74Å; D136-A139 PolarHBondContact O-N 2.98Å; D136-A139 PolarHBondContact OD1-N 2.85Å; A139-I141 PolarHBondContact O-N 2.89Å; A139-T142 WeakPolarHBondContact O-CA 3.3Å; A139-T142 WeakPolarHBondContact O-CB 3.32Å; A139-T142 PolarHBondContact O-N 3.27Å; A139-Q143 PolarHBondContact O-N 3.19Å
140Q98.7Very high98.5Very high76 Ų7665.7 Ų65.736%0.35536%0.358SS..Hα-helixtrans-60.1-29.7174.2-73.9173.28.700112.9A134 D136 A138 T142 Q143 R144A134-Q140 HydrophobicContact CB-CG 3.92Å; D136-Q140 WeakPolarHBondContact O-CG 3.49Å; D136-Q140 PolarHBondContact O-N 3.37Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; A138-Q140 PolarHBondContact O-N 3.02Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; Q140-Q143 PolarHBondContact O-N 3.37Å; Q140-R144 WeakPolarHBondContact O-CG 3.47Å; Q140-R144 PolarHBondContact O-N 3.16Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.5Very high98.5Very high63 Ų6363.8 Ų63.832%0.32334%0.343SS..Hα-helixtrans-65.7-42.3173.9-58169.8000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.12Å; Y83-I141 HydrophobicContact CE1-CB 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.24Å; Y83-I141 HydrophobicContact CE1-CG2 3.9Å; Y83-I141 HydrophobicContact CE2-CB 4.18Å; Y83-I141 HydrophobicContact CE2-CG2 4.18Å; Y83-I141 HydrophobicContact CG-CD1 4.38Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; A138-I141 WeakPolarHBondContact O-CB 3.16Å; A138-I141 PolarHBondContact O-N 3.02Å; A139-I141 PolarHBondContact O-N 2.89Å; I141-K145 WeakPolarHBondContact O-CG 3.46Å; I141-K145 PolarHBondContact O-N 2.82Å
142T98.5Very high98.5Very high16 Ų1662.3 Ų62.310%0.09833%0.333CS..Hα-helixtrans-66.4-44.4175.4-65.30000111.4Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å; I123-T142 HydrophobicContact CD1-CG2 4.17Å; A139-T142 WeakPolarHBondContact O-CA 3.3Å; A139-T142 WeakPolarHBondContact O-CB 3.32Å; A139-T142 PolarHBondContact O-N 3.27Å; Q140-T142 VanDerWaalsContact C-N 3.35Å; T142-R144 PolarHBondContact O-N 3.48Å; T142-K145 WeakPolarHBondContact O-CB 3.11Å; T142-K145 PolarHBondContact O-N 2.87Å; T142-K145 VanDerWaalsContact O-N 3.1Å; T142-W146 HydrophobicContact CG2-CD2 3.84Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 4.02Å; T142-W146 PolarHBondContact O-N 3.37Å
143Q98.6Very high98.5Very high39 Ų3966.7 Ų66.718%0.18235%0.354CS..Hα-helixtrans-51.8-52.4175.5176.4175.58.200111.6I123 W132 A134 A139 Q140 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.93Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; A134-Q143 HydrophobicContact CB-CB 4.41Å; A139-Q143 PolarHBondContact O-N 3.19Å; Q140-Q143 PolarHBondContact O-N 3.37Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.92Å; Q143-W146 PolarHBondContact O-N 3Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 2.92Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.45Å
144R98.7Very high98.5Very high159 Ų15969.2 Ų69.260%0.636%0.361SS*.Hα-helixtrans-58.8-38.9179.3-69.2171.4-166.4155.47.6112.7Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.47Å; Q140-R144 PolarHBondContact O-N 3.16Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 3.48Å; R144-A148 WeakPolarHBondContact O-CB 3.38Å; R144-A148 PolarHBondContact O-N 3.18Å; R144-A148 VanDerWaalsContact O-N 3.07Å
145K98.4Very high98.4Very high114 Ų11469.1 Ų69.150%0.49636%0.356SS..Hα-helixtrans-65.9-43.3176-71.9176.7175-177.40111.3Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.14Å; I141-K145 WeakPolarHBondContact O-CG 3.46Å; I141-K145 PolarHBondContact O-N 2.82Å; T142-K145 WeakPolarHBondContact O-CB 3.11Å; T142-K145 PolarHBondContact O-N 2.87Å; T142-K145 VanDerWaalsContact O-N 3.1Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.92Å; K145-A148 PolarHBondContact O-N 3.06Å; K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 2.98Å
146W98.6Very high98.4Very high63 Ų6371.3 Ų71.324%0.23935%0.352CS..Hα-helixtrans-70.7-36.3-178.6-769.9000112.6I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.3Å; I123-W146 HydrophobicContact CG2-CH2 4.07Å; I123-W146 HydrophobicContact CG2-CZ3 3.77Å; W132-W146 AromaticContact CD2-CE3 3.96Å; W132-W146 HydrophobicContact CD2-CE3 3.96Å; W132-W146 AromaticContact CE2-CE3 3.75Å; W132-W146 AromaticContact CE3-CE3 3.81Å; W132-W146 HydrophobicContact CE3-CE3 3.81Å; W132-W146 AromaticContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CE3-CZ3 3.91Å; W132-W146 HydrophobicContact CH2-CD2 4.37Å; W132-W146 AromaticContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CH2 4.39Å; W132-W146 AromaticContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CH2-CZ3 3.24Å; W132-W146 HydrophobicContact CZ2-CD2 4.28Å; W132-W146 AromaticContact CZ2-CE3 3.39Å; W132-W146 HydrophobicContact CZ2-CE3 3.39Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CH2 4.49Å; W132-W146 AromaticContact CZ3-CZ3 3.25Å; W132-W146 HydrophobicContact CZ3-CZ3 3.25Å; T142-W146 HydrophobicContact CG2-CD2 3.84Å; T142-W146 HydrophobicContact CG2-CE3 4.35Å; T142-W146 HydrophobicContact CG2-CG 4.18Å; T142-W146 HydrophobicContact CG2-CZ2 4.02Å; T142-W146 PolarHBondContact O-N 3.37Å; Q143-W146 PolarHBondContact O-N 3Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.24Å; W146-R150 PolarHBondContact O-N 2.95Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 2.76Å
147E98.6Very high98.5Very high96 Ų9672 Ų7245%0.44937%0.365SS..Hα-helixtrans-63.9-48.8171.5-72.8169.1173.400111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.29Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.45Å; Q143-E147 PolarHBondContact NE2-OE1 2.92Å; Q143-E147 WeakPolarHBondContact O-CB 3.21Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 3.45Å; E147-A149 PolarHBondContact O-N 2.89Å; E147-R150 PolarHBondContact O-N 2.85Å; E147-R150 VanDerWaalsContact O-N 3.08Å
148A98.5Very high98.5Very high89 Ų8969.6 Ų69.674%0.73634%0.344SS*.Hα-helixtrans-60.9-34.4177.600000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.38Å; R144-A148 PolarHBondContact O-N 3.18Å; R144-A148 VanDerWaalsContact O-N 3.07Å; K145-A148 PolarHBondContact O-N 3.06Å
149A98.4Very high98.5Very high58 Ų5869.4 Ų69.448%0.47934%0.342SS..THydrogen-bonded Turntrans-90.83.3178.100000114.1K145 W146 E147 V151K145-A149 VanDerWaalsContact O-CB 3.32Å; K145-A149 WeakPolarHBondContact O-CB 3.48Å; K145-A149 PolarHBondContact O-N 2.98Å; W146-A149 CarbonylContact O-C 3.55Å; W146-A149 PolarHBondContact O-N 3.24Å; E147-A149 PolarHBondContact O-N 2.89Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.44Å
150R98.3Very high98.5Very high158 Ų15873.7 Ų73.760%0.59636%0.362SS*.THydrogen-bonded Turntrans5141.1-178.5-63.3175.2172.5-1215.3113.5W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.95Å; E147-R150 PolarHBondContact O-N 2.85Å; E147-R150 VanDerWaalsContact O-N 3.08Å; R150-A152 PolarHBondContact O-N 3.5Å; R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 WeakPolarHBondContact CD-OE1 3.29Å; R150-E153 IonicContact CZ-OE1 3.59Å; R150-E153 IonicContact NE-OE1 3.56Å; R150-E153 IonicContact NH1-OE1 2.76Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.8Å; R150-E153 PolarHBondContact O-N 2.98Å
151V98.6Very high98.5Very high29 Ų2971.1 Ų71.118%0.17636%0.356CS..Hα-helixtrans-62-34-177.81760000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.48Å; W132-V151 HydrophobicContact CZ2-CB 4.31Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.93Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.49Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.87Å; W146-V151 PolarHBondContact O-N 2.76Å; A149-V151 VanDerWaalsContact C-N 3.25Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.44Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 3.47Å; V151-Q154 PolarHBondContact O-N 3.12Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.34Å; V151-L155 PolarHBondContact O-N 2.86Å; V151-L155 VanDerWaalsContact O-N 3.09Å
152A98.6Very high98.4Very high7 Ų772.3 Ų72.36%0.05836%0.362CS..Hα-helixtrans-59.6-38.5178.100000112.5L125 S130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.97Å; S130-A152 WeakPolarHBondContact O-CB 3.46Å; W132-A152 HydrophobicContact CZ2-CB 4.22Å; R150-A152 PolarHBondContact O-N 3.5Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.06Å; A152-L155 PolarHBondContact O-N 3.45Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.27Å
153E98.4Very high98.4Very high106 Ų10671.5 Ų71.550%0.49536%0.358SS..Hα-helixtrans-63.7-38.6178.3-62.9175-161.700111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.28Å; R150-E153 WeakPolarHBondContact CD-OE1 3.29Å; R150-E153 IonicContact CZ-OE1 3.59Å; R150-E153 IonicContact NE-OE1 3.56Å; R150-E153 IonicContact NH1-OE1 2.76Å; R150-E153 PolarHBondContact NH1-OE1 3.17Å; R150-E153 IonicContact NH1-OE2 3.8Å; R150-E153 PolarHBondContact O-N 2.98Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 3.47Å; E153-A157 WeakPolarHBondContact O-CB 3.37Å; E153-A157 PolarHBondContact O-N 3.26Å
154Q98.1Very high98.4Very high133 Ų13370 Ų7062%0.62135%0.351SS*.Hα-helixtrans-68.2-43.7177.4-61.4175.944.600111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.12Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.06Å; Q154-A157 PolarHBondContact O-N 3.44Å; Q154-Y158 PolarHBondContact O-N 3.41Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å
155L98.4Very high98.4Very high20 Ų2068.1 Ų68.111%0.10535%0.349CS..Hα-helixtrans-66.3-42.5177.6-69.8172.4000111.4D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.13Å; L125-L155 HydrophobicContact CD2-CB 4.12Å; L125-L155 HydrophobicContact CD2-CD1 4.33Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.9Å; W132-L155 HydrophobicContact CZ3-CD1 4.43Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.34Å; V151-L155 PolarHBondContact O-N 2.86Å; V151-L155 VanDerWaalsContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.45Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; L155-Y158 PolarHBondContact O-N 3.41Å; L155-L159 WeakPolarHBondContact O-CB 3.26Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 3.03Å
156R98.6Very high98.4Very high108 Ų10866.4 Ų66.441%0.40834%0.34SS..Hα-helixtrans-57-48.1174.1-178178.9175.2163.711.8111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.09Å; L129-R156 HydrophobicContact CB-CG 3.98Å; L129-R156 HydrophobicContact CD1-CG 4.36Å; A152-R156 VanDerWaalsContact O-CB 3.26Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.27Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.59Å; R156-L159 PolarHBondContact O-N 3.47Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.29Å; R156-E160 IonicContact CZ-OE1 2.7Å; R156-E160 IonicContact CZ-OE2 2.79Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.52Å; R156-E160 PolarHBondContact NE-OE1 3.4Å; R156-E160 IonicContact NE-OE2 2.64Å; R156-E160 PolarHBondContact NE-OE2 2.77Å; R156-E160 IonicContact NH2-OE1 3.41Å; R156-E160 PolarHBondContact NH2-OE1 3.44Å; R156-E160 IonicContact NH2-OE2 3.81Å; R156-E160 WeakPolarHBondContact O-CB 3.18Å; R156-E160 PolarHBondContact O-N 3.39Å
157A98.6Very high98.4Very high66 Ų6663.4 Ų63.455%0.54533%0.328SS..Hα-helixtrans-59.2-39.6177.900000112.5E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.37Å; E153-A157 PolarHBondContact O-N 3.26Å; Q154-A157 PolarHBondContact O-N 3.44Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 2.99Å; A157-G161 PolarHBondContact O-N 3.38Å; A157-G161 VanDerWaalsContact O-N 3.11Å
158Y98.5Very high98.4Very high57 Ų5764.8 Ų64.822%0.22433%0.329CS..Hα-helixtrans-66.7-48.1173.6170.3-97.5000112.4Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.68Å; Y98-Y158 HydrophobicContact CE2-CE1 3.68Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å; Q154-Y158 PolarHBondContact O-N 3.41Å; Q154-Y158 VanDerWaalsContact O-N 3.1Å; L155-Y158 PolarHBondContact O-N 3.41Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 2.59Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.84Å; Y158-L162 HydrophobicContact CD2-CB 3.91Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.1Å; Y158-L162 PolarHBondContact O-N 3.04Å; Y158-C163 HydrophobicContact CD1-CB 4.29Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.93Å
159L98.6Very high98.4Very high1 Ų165.9 Ų65.91%0.00532%0.315CS..Hα-helixtrans-69.7-37-174-71171.1000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.09Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.97Å; L155-L159 WeakPolarHBondContact O-CB 3.26Å; L155-L159 WeakPolarHBondContact O-CG 3.46Å; L155-L159 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 3.47Å; L159-V164 WeakPolarHBondContact O-CG2 3.25Å
160E98.3Very high98.4Very high90 Ų9063.2 Ų63.242%0.42129%0.292SS..Hα-helixtrans-81.8-24.3176.3-69179.1158.500112.8L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.65Å; L129-E160 HydrophobicContact CD1-CG 4.24Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.29Å; R156-E160 IonicContact CZ-OE1 2.7Å; R156-E160 IonicContact CZ-OE2 2.79Å; R156-E160 VanDerWaalsContact NE-CD 3.26Å; R156-E160 IonicContact NE-OE1 3.52Å; R156-E160 PolarHBondContact NE-OE1 3.4Å; R156-E160 IonicContact NE-OE2 2.64Å; R156-E160 PolarHBondContact NE-OE2 2.77Å; R156-E160 IonicContact NH2-OE1 3.41Å; R156-E160 PolarHBondContact NH2-OE1 3.44Å; R156-E160 IonicContact NH2-OE2 3.81Å; R156-E160 WeakPolarHBondContact O-CB 3.18Å; R156-E160 PolarHBondContact O-N 3.39Å
161G98.2Very high98.4Very high21 Ų2156.5 Ų56.522%0.21627%0.268CS..THydrogen-bonded Turntrans-105.8-97.2-178.500000112.9A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.38Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.59Å; Y158-G161 PolarHBondContact O-N 2.84Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.29Å; G161-E165 WeakPolarHBondContact O-CG 3.39Å; G161-E165 PolarHBondContact O-N 3.34Å
162L98.1Very high98.4Very high88 Ų8860 Ų6046%0.46128%0.282SS..Hα-helixtrans-54.4-39.3-170.2-71.7176000113.6Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.91Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.1Å; Y158-L162 PolarHBondContact O-N 3.04Å; L162-V164 PolarHBondContact O-N 3.06Å; L162-E165 PolarHBondContact O-N 2.84Å; L162-W166 WeakPolarHBondContact O-CB 3.41Å; L162-W166 PolarHBondContact O-N 3.39Å
163C98.6Very high98.3Very high0 Ų062.1 Ų62.10%029%0.293CS..Hα-helixtrans-59.9-47.7178.5-170.50000111.4M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.42Å; M4-C163 VanDerWaalsContact CE-SG 3.5Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 3.38Å; C100-C163 PolarHBondContact N-SG 3.06Å; C100-C163 WeakPolarHBondContact SG-CB 3.27Å; C100-C163 PolarHBondContact SG-O 3.21Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.45Å; Y158-C163 HydrophobicContact CD1-CB 4.29Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.43Å; Y158-C163 PolarHBondContact O-N 2.93Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.33Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 VanDerWaalsContact O-CB 3.29Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 2.87Å
164V98.5Very high98.3Very high8 Ų857.2 Ų57.25%0.04827%0.271CS..Hα-helixtrans-65.6-44.8178.8176.40000111L102 L108 L159 G161 L162 L167 R168L102-V164 HydrophobicContact CD1-CG1 4.47Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.75Å; L102-V164 HydrophobicContact CD2-CG2 3.87Å; L108-V164 HydrophobicContact CB-CG2 4.06Å; L108-V164 HydrophobicContact CD1-CG2 4Å; L159-V164 WeakPolarHBondContact O-CG2 3.25Å; G161-V164 PolarHBondContact O-N 3.29Å; L162-V164 PolarHBondContact O-N 3.06Å; V164-L167 PolarHBondContact O-N 3.25Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 2.85Å
165E98.3Very high98.2Very high119 Ų11955.7 Ų55.756%0.55626%0.262SS*.Hα-helixtrans-60.6-48.3-179.9-71176-17900111.7G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.39Å; G161-E165 PolarHBondContact O-N 3.34Å; L162-E165 PolarHBondContact O-N 2.84Å; E165-R168 PolarHBondContact O-N 3.45Å; E165-R169 PolarHBondContact O-N 3.05Å
166W98.4Very high98.1Very high78 Ų7862.4 Ų62.430%0.29529%0.292SS..Hα-helixtrans-67.1-42.9178.4-81.8109.1000112.4M4 F58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.12Å; M4-W166 HydrophobicContact SD-CB 4.46Å; F58-W166 AromaticContact CD2-CH2 3.57Å; F58-W166 HydrophobicContact CD2-CH2 3.57Å; F58-W166 HydrophobicContact CD2-CZ2 4.08Å; F58-W166 HydrophobicContact CD2-CZ3 4.07Å; F58-W166 HydrophobicContact CE2-CE3 4.48Å; F58-W166 AromaticContact CE2-CH2 3.85Å; F58-W166 HydrophobicContact CE2-CH2 3.85Å; F58-W166 HydrophobicContact CE2-CZ2 4.28Å; F58-W166 AromaticContact CE2-CZ3 3.95Å; F58-W166 HydrophobicContact CE2-CZ3 3.95Å; L162-W166 WeakPolarHBondContact O-CB 3.41Å; L162-W166 PolarHBondContact O-N 3.39Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.93Å; W166-R169 WeakPolarHBondContact O-CB 3.21Å; W166-R169 PolarHBondContact O-N 3.27Å; W166-R169 VanDerWaalsContact O-N 3.17Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE1 3.42Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-OH 3.25Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.13Å; W166-Y170 PolarHBondContact O-N 2.89Å
167L98.7Very high98Very high0 Ų059.3 Ų59.30%029%0.286CS..Hα-helixtrans-60-43.6176.6174.351.9000111.4H2 M4 V27 L102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.44Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 3.94Å; M4-L167 HydrophobicContact CB-CG 4.21Å; M4-L167 HydrophobicContact CE-CB 4.36Å; M4-L167 HydrophobicContact SD-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.19Å; L102-L167 HydrophobicContact CD1-CB 4.29Å; L102-L167 HydrophobicContact CD1-CD2 3.64Å; L102-L167 HydrophobicContact CD1-CG 3.74Å; L102-L167 HydrophobicContact CG-CD2 3.58Å; L102-L167 HydrophobicContact CG-CG 4.26Å; C163-L167 VanDerWaalsContact O-CB 3.29Å; C163-L167 WeakPolarHBondContact O-CB 3.42Å; C163-L167 PolarHBondContact O-N 2.87Å; V164-L167 PolarHBondContact O-N 3.25Å; L167-R169 PolarHBondContact O-N 3.12Å; L167-Y170 PolarHBondContact O-N 2.87Å; L167-L171 HydrophobicContact CD1-CD1 3.94Å; L167-L171 HydrophobicContact CD1-CD2 4.38Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.11Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 2.95Å
168R98.2Very high97.9Very high125 Ų12556.3 Ų56.347%0.47226%0.261SS..Hα-helixtrans-60.4-43.8174.6-73.4175.8-178.4170.31.3112.2L102 G106 V164 E165 W166 Y170 L171 E172L102-R168 HydrophobicContact CD1-CG 3.96Å; G106-R168 VanDerWaalsContact O-CZ 3.26Å; G106-R168 PolarHBondContact O-NE 2.86Å; G106-R168 PolarHBondContact O-NH2 3.11Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 2.85Å; E165-R168 PolarHBondContact O-N 3.45Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 2.93Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; R168-Y170 PolarHBondContact O-N 2.87Å; R168-L171 PolarHBondContact O-N 2.92Å; R168-E172 PolarHBondContact O-N 2.73Å; R168-E172 VanDerWaalsContact O-N 3.09Å
169R98.1Very high97.8Very high112 Ų11258.9 Ų58.942%0.42327%0.274SS..Hα-helixtrans-59.9-45.3175.9176.6177.917395.2-6.8111.3E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.35Å; E54-R169 IonicContact OE1-CZ 2.73Å; E54-R169 IonicContact OE1-NE 3.68Å; E54-R169 PolarHBondContact OE1-NE 3.42Å; E54-R169 IonicContact OE1-NH2 3.69Å; E54-R169 PolarHBondContact OE1-NH2 2.84Å; E54-R169 VanDerWaalsContact OE1-NH2 3.09Å; E54-R169 IonicContact OE2-CZ 3.84Å; E54-R169 IonicContact OE2-NE 3.74Å; E54-R169 IonicContact OE2-NH2 2.73Å; E54-R169 PolarHBondContact OE2-NH2 3.42Å; E165-R169 PolarHBondContact O-N 3.05Å; W166-R169 WeakPolarHBondContact O-CB 3.21Å; W166-R169 PolarHBondContact O-N 3.27Å; W166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 PolarHBondContact O-N 3.12Å; R169-E172 PolarHBondContact O-N 3.34Å; R169-N173 WeakPolarHBondContact O-CB 3.17Å; R169-N173 PolarHBondContact O-N 3.39Å; R169-N173 PolarHBondContact O-ND2 3.16Å; R169-N173 PolarHBondContact O-OD1 3.47Å
170Y98.4Very high97.7Very high2 Ų264.2 Ų64.21%0.00830%0.295CS..Hα-helixtrans-65.7-40178.9-60.8-27.7000112.5M4 V27 F32 W50 I51 F58 W166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.75Å; M4-Y170 HydrophobicContact SD-CE2 3.55Å; M4-Y170 VanDerWaalsContact SD-CE2 3.55Å; V27-Y170 HydrophobicContact CG2-CD2 3.97Å; F32-Y170 HydrophobicContact CD2-CE2 4.49Å; F32-Y170 HydrophobicContact CE2-CD2 4.44Å; F32-Y170 AromaticContact CE2-CE2 3.75Å; F32-Y170 HydrophobicContact CE2-CE2 3.75Å; F32-Y170 HydrophobicContact CZ-CD2 4.46Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å; W50-Y170 HydrophobicContact CE3-CD1 4.27Å; W50-Y170 HydrophobicContact CE3-CG 4.43Å; W50-Y170 HydrophobicContact CH2-CD2 4.44Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD1 3.65Å; W50-Y170 HydrophobicContact CZ3-CD2 4.19Å; W50-Y170 HydrophobicContact CZ3-CE1 4.35Å; W50-Y170 AromaticContact CZ3-CG 3.56Å; W50-Y170 HydrophobicContact CZ3-CG 3.56Å; I51-Y170 HydrophobicContact CD1-CD1 3.91Å; I51-Y170 HydrophobicContact CD1-CE1 3.26Å; F58-Y170 WeakPolarHBondContact CE2-OH 3.35Å; F58-Y170 WeakPolarHBondContact CZ-OH 3.33Å; W166-Y170 HydrophobicContact CB-CE2 4.02Å; W166-Y170 HydrophobicContact CE3-CD1 4.34Å; W166-Y170 AromaticContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE1 3.42Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.42Å; W166-Y170 HydrophobicContact CE3-CE2 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.43Å; W166-Y170 VanDerWaalsContact CE3-OH 3.25Å; W166-Y170 AromaticContact CZ3-CE1 3.82Å; W166-Y170 HydrophobicContact CZ3-CE1 3.82Å; W166-Y170 VanDerWaalsContact O-CD2 3.29Å; W166-Y170 WeakPolarHBondContact O-CD2 3.13Å; W166-Y170 PolarHBondContact O-N 2.89Å; L167-Y170 PolarHBondContact O-N 2.87Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; R168-Y170 PolarHBondContact O-N 2.87Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.87Å; Y170-N173 PolarHBondContact O-N 3.36Å; Y170-G174 WeakPolarHBondContact O-CA 3.48Å; Y170-G174 PolarHBondContact O-N 2.73Å; Y170-L178 WeakPolarHBondContact O-CD1 3.27Å
171L98.1Very high97.7Very high16 Ų1661.4 Ų61.48%0.08429%0.287CS..Hα-helixtrans-62.6-36.2175.1-70.3169.7000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.74Å; H2-L171 HydrophobicContact CB-CD2 3.96Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.46Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.39Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; L167-L171 HydrophobicContact CD1-CD1 3.94Å; L167-L171 HydrophobicContact CD1-CD2 4.38Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.11Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 2.95Å; R168-L171 PolarHBondContact O-N 2.92Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.43Å; L171-K175 PolarHBondContact O-N 2.75Å; L171-K175 VanDerWaalsContact O-N 3.14Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.41Å; L171-Q179 PolarHBondContact O-NE2 2.79Å
172E97.9Very high97.7Very high104 Ų10462.1 Ų62.149%0.48629%0.286SS..Hα-helixtrans-71.4-49.1174.2-178.255.4-14300111.4R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.73Å; R168-E172 VanDerWaalsContact O-N 3.09Å; R169-E172 PolarHBondContact O-N 3.34Å; Y170-E172 VanDerWaalsContact C-N 3.31Å; Y170-E172 PolarHBondContact O-N 2.87Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CG 2.79Å; E172-K175 PolarHBondContact O-N 3.17Å; E172-K175 IonicContact OE1-NZ 3.46Å; E172-K175 PolarHBondContact OE1-NZ 2.05Å
173N98Very high97.8Very high51 Ų5161 Ų6127%0.27328%0.284SS..Hα-helixtrans-60.4-39.8-179.6-67.2-12.5000112.2W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.4Å; Q53-N173 PolarHBondContact NE2-ND2 2.98Å; Q53-N173 PolarHBondContact NE2-OD1 3.22Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.13Å; R169-N173 WeakPolarHBondContact O-CB 3.17Å; R169-N173 PolarHBondContact O-N 3.39Å; R169-N173 PolarHBondContact O-ND2 3.16Å; R169-N173 PolarHBondContact O-OD1 3.47Å; Y170-N173 PolarHBondContact O-N 3.36Å
174G97.8Very high97.8Very high3 Ų361.3 Ų61.33%0.03129%0.286CS..THydrogen-bonded Turntrans-100.413.5-176.300000114.5Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.48Å; Y170-G174 PolarHBondContact O-N 2.73Å; E172-G174 VanDerWaalsContact C-N 3.3Å; E172-G174 PolarHBondContact O-N 3.13Å; G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact O-N 3.07Å; G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.28Å; G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.43Å; G174-L178 PolarHBondContact O-N 2.87Å
175K96.9Very high97.8Very high101 Ų10168.4 Ų68.444%0.43932%0.316SS..Hα-helixtrans-51.7-36.6-168.866.2-173.6170.3-162.80115.5L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.43Å; L171-K175 PolarHBondContact O-N 2.75Å; L171-K175 VanDerWaalsContact O-N 3.14Å; E172-K175 WeakPolarHBondContact O-CG 2.79Å; E172-K175 PolarHBondContact O-N 3.17Å; E172-K175 IonicContact OE1-NZ 3.46Å; E172-K175 PolarHBondContact OE1-NZ 2.05Å; K175-T177 PolarHBondContact O-N 2.8Å; K175-T177 VanDerWaalsContact O-N 3.16Å; K175-Q179 PolarHBondContact O-N 2.93Å
176E95.6Very high97.8Very high160 Ų16064.5 Ų64.575%0.74830%0.3SS*.Hα-helixtrans-62.6-23.9179.4-62.3-173.7168.800113G174 R180G174-E176 VanDerWaalsContact C-N 3.25Å; G174-E176 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact O-N 3.07Å; E176-R180 PolarHBondContact O-NH1 2.84Å
177T95.7Very high97.8Very high43 Ų4364.5 Ų64.526%0.26430%0.303SS..Hα-helixtrans-107.5-64.7178.755.20000110.3G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.28Å; G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.43Å; K175-T177 PolarHBondContact O-N 2.8Å; K175-T177 VanDerWaalsContact O-N 3.16Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.47Å; T177-R180 WeakPolarHBondContact O-CB 3.45Å; T177-R180 PolarHBondContact O-N 3.03Å; T177-R238 VanDerWaalsContact CB-NH1 3.28Å; T177-R238 PolarHBondContact O-NH1 2.74Å; T177-R238 PolarHBondContact O-NH2 2.86Å
178L96.9Very high97.8Very high4 Ų465.6 Ų65.62%0.02131%0.31CS..Hα-helixtrans-63.3-29.1-168.5-62.5174.3000114.3V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.32Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å; T30-L178 HydrophobicContact CG2-CD2 4.1Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.37Å; W50-L178 HydrophobicContact CZ2-CD1 3.82Å; W50-L178 HydrophobicContact CZ2-CD2 4.17Å; W50-L178 HydrophobicContact CZ2-CG 4.43Å; Y170-L178 WeakPolarHBondContact O-CD1 3.27Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.41Å; G174-L178 PolarHBondContact O-N 2.87Å
179Q96.2Very high97.8Very high110 Ų11061.1 Ų61.151%0.51430%0.297SS..THydrogen-bonded Turntrans-9912.2178.5-58.3-175.640.100112.7L171 K175 T177L171-Q179 PolarHBondContact O-NE2 2.79Å; K175-Q179 PolarHBondContact O-N 2.93Å; T177-Q179 VanDerWaalsContact C-N 3.29Å; T177-Q179 PolarHBondContact O-N 3.47Å
180R97.3Very high97.8Very high113 Ų11358 Ų5843%0.42629%0.287SS..  trans-109.1120.6177.8-169.9-175.577.9-1426.6110.2E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 2.84Å; T177-R180 WeakPolarHBondContact O-CB 3.45Å; T177-R180 PolarHBondContact O-N 3.03Å; R180-D182 IonicContact CZ-OD1 2.82Å; R180-D182 IonicContact CZ-OD2 3.67Å; R180-D182 IonicContact NE-OD1 3.36Å; R180-D182 PolarHBondContact NE-OD1 2.92Å; R180-D182 IonicContact NE-OD2 3.6Å; R180-D182 IonicContact NH2-OD1 3.56Å; R180-D182 PolarHBondContact NH2-OD1 3.41Å; R180-D182 IonicContact NH2-OD2 2.73Å; R180-D182 PolarHBondContact NH2-OD2 2.94Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å
181A98.2Very high97.7Very high32 Ų3261.8 Ų61.826%0.26430%0.304SS..  trans-87.5126.3166.500000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.57Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.47Å; A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.25Å
182D98.4Very high97.6Very high36 Ų3665.8 Ų65.819%0.19333%0.332CS..BIsolated β-bridgetrans-97.4115173.9-67.9-34.3000107.7R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 2.82Å; R180-D182 IonicContact CZ-OD2 3.67Å; R180-D182 IonicContact NE-OD1 3.36Å; R180-D182 PolarHBondContact NE-OD1 2.92Å; R180-D182 IonicContact NE-OD2 3.6Å; R180-D182 IonicContact NH2-OD1 3.56Å; R180-D182 PolarHBondContact NH2-OD1 3.41Å; R180-D182 IonicContact NH2-OD2 2.73Å; R180-D182 PolarHBondContact NH2-OD2 2.94Å; D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 3.07Å; D182-F207 WeakPolarHBondContact O-CB 3.4Å; D182-Y208 PolarHBondContact N-O 3.45Å; D182-Y208 PolarHBondContact O-N 2.87Å; D182-H262 PolarHBondContact O-CE1 3.16Å
183P98.6Very high97.4Very high63 Ų6365.3 Ų65.341%0.40934%0.336SS..  trans-70.5149.8-176.626.1-33000112.5K185 L265P183-K185 PolarHBondContact O-N 3.13Å; P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.41Å
184P98.8Very high97.2Very high8 Ų865.3 Ų65.35%0.05234%0.34CS..  trans-67.4133.6179.428.3-35.4000111.9T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.98Å; P184-T186 HydrophobicContact CG-CG2 4.18Å; P184-T186 PolarHBondContact O-N 2.92Å; P184-A204 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; P184-V260 HydrophobicContact CG-CG1 3.9Å; P184-H262 HydrophobicContact CG-CB 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å
185K98.8Very high96.9Very high156 Ų15672.3 Ų72.368%0.67838%0.376SS*.EExtended strand (participates in β ladder)trans-78.9114.9162.9-63.4173.3-173.7170.40107.8P183 L205P183-K185 PolarHBondContact O-N 3.13Å; K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 3.2Å
186T98.7Very high96.8Very high37 Ų3774.2 Ų74.223%0.22739%0.387CS..EExtended strand (participates in β ladder)trans-114.7142.8-171.251.40000112.1P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.98Å; P184-T186 HydrophobicContact CG-CG2 4.18Å; P184-T186 PolarHBondContact O-N 2.92Å; T186-W203 WeakPolarHBondContact CA-O 3.46Å; T186-A204 HydrophobicContact CG2-CB 4.33Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.35Å
187H98.6Very high96.8Very high78 Ų7871 Ų7136%0.36137%0.371SS..EExtended strand (participates in β ladder)trans-159160.4172.164.3-76.4000110.1W203H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.94Å; H187-W203 AromaticContact CE1-CG 3.71Å; H187-W203 PolarHBondContact N-O 3.1Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 3.1Å
188V98.8Very high96.9Very high23 Ų2369 Ų6914%0.13936%0.359CS..EExtended strand (participates in β ladder)trans-112.3129.6175.8-1790000108.9L200 R201 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.42Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; V188-R201 CarbonylContact C-O 3.57Å; V188-R201 WeakPolarHBondContact CA-O 3.48Å; V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.26Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; V188-W273 HydrophobicContact CG1-CB 3.91Å
189T98.4Very high97Very high32 Ų3269.9 Ų69.920%0.19637%0.365CS..EExtended strand (participates in β ladder)trans-106.8144172.657.10000110.3H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 3.32Å; T189-L200 WeakPolarHBondContact O-CA 3.47Å; T189-R201 PolarHBondContact N-O 3.2Å; T189-R201 PolarHBondContact O-N 2.99Å; T189-R201 PolarHBondContact OG1-O 2.71Å; T189-W203 PolarHBondContact OG1-NE1 3.23Å
190H98Very high97.1Very high47 Ų4764.6 Ų64.622%0.21834%0.34CS..EExtended strand (participates in β ladder)trans-115.3128.8178.6171-92.1000110.2A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.28Å; H190-T199 WeakPolarHBondContact CA-O 3.26Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 3.92Å; H190-W273 HydrophobicContact CB-CD2 3.85Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.78Å; H190-W273 AromaticContact ND1-CZ2 3.86Å
191H96.7Very high97.2Very high80 Ų8061.8 Ų61.837%0.3733%0.33SS..EExtended strand (participates in β ladder)trans-130105.9-179.6-56.5-68.9000109.9T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 3.32Å; H191-V193 PolarHBondContact O-N 3.28Å; H191-A198 CarbonylContact O-C 3.57Å; H191-A198 WeakPolarHBondContact O-CA 3.18Å; H191-T199 PolarHBondContact N-O 2.99Å; H191-T199 PolarHBondContact O-N 3.05Å; H191-R201 PolarHBondContact CD2-NH1 2.97Å; H191-R201 PolarHBondContact NE2-NH1 3.41Å
192P95.7Very high97.2Very high101 Ų10160.3 Ų60.366%0.65632%0.317SS*.EExtended strand (participates in β ladder)trans-57.9131.2172.5-21.231.6000110.8
193V93.9Very high97.2Very high94 Ų9460.8 Ų60.857%0.5732%0.316SS*.  trans-105.8-40.5176.6-178.90000110.1H191 E197 T199H191-V193 PolarHBondContact O-N 3.28Å; V193-E197 PolarHBondContact N-O 3.09Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.39Å
194S93.9Very high97.2Very high51 Ų5157.8 Ų57.836%0.35730%0.297SS..SBendtrans-147.7-178.9175.172.30000110.5H196 E197S194-H196 PolarHBondContact O-N 3.04Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.46Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 2.88Å; S194-E197 VanDerWaalsContact N-O 3.07Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.35Å
195D91.6Very high97.2Very high149 Ų14959.5 Ų59.580%0.79731%0.305SS*.SBendtrans-65-10.2172.4-65.4-19.1000113.3
196H94.3Very high97.2Very high142 Ų14253.1 Ų53.166%0.65728%0.283SS*.SBendtrans-117-15.5-175-54.4-42.4000113.3S194 P249 S250S194-H196 PolarHBondContact O-N 3.04Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.46Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.52Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.39Å; H196-S250 VanDerWaalsContact C-OG 3.26Å; H196-S250 PolarHBondContact O-N 3.04Å
197E95.9Very high97.2Very high92 Ų9251.3 Ų51.343%0.4327%0.273SS..EExtended strand (participates in β ladder)trans-144145.5-170.1-66.4-17915800112.5V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 3.09Å; S194-E197 PolarHBondContact N-O 2.88Å; S194-E197 VanDerWaalsContact N-O 3.07Å; S194-E197 VanDerWaalsContact O-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.35Å; E197-V247 HydrophobicContact CB-CG1 3.99Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.38Å; E197-S250 PolarHBondContact N-OG 3.33Å
198A97.4Very high97.2Very high1 Ų147.8 Ų47.81%0.00826%0.256CS..EExtended strand (participates in β ladder)trans-134.8154.6170.800000110.9H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.28Å; H191-A198 CarbonylContact O-C 3.57Å; H191-A198 WeakPolarHBondContact O-CA 3.18Å; A198-V247 WeakPolarHBondContact O-CA 3.48Å; A198-V248 PolarHBondContact N-O 3.21Å; A198-V248 PolarHBondContact O-N 2.84Å
199T98.4Very high97.2Very high22 Ų2247.5 Ų47.514%0.13526%0.255CS..EExtended strand (participates in β ladder)trans-93.6123.2169.5-550000109.6H190 H191 V193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.26Å; H191-T199 PolarHBondContact N-O 2.99Å; H191-T199 PolarHBondContact O-N 3.05Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.39Å; T199-A245 HydrophobicContact CG2-CB 3.89Å; T199-V246 WeakPolarHBondContact CA-O 3.15Å
200L98.6Very high97.2Very high0 Ų046.8 Ų46.80%025%0.252CS..EExtended strand (participates in β ladder)trans-94124.9163.3-62.6-176.5000108.7V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.42Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; T189-L200 WeakPolarHBondContact O-CA 3.47Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.5Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.44Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 2.9Å; L200-V246 PolarHBondContact O-N 3.3Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.16Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.34Å; L200-Y256 HydrophobicContact CD1-CG 4.49Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.15Å
201R98.7Very high97.2Very high54 Ų5451.7 Ų51.720%0.20428%0.275CS..EExtended strand (participates in β ladder)trans-120.9119.2176.5-177-179.6-65.4115.20.1110.2V188 T189 H191 W203 W243 A244 A245V188-R201 CarbonylContact C-O 3.57Å; V188-R201 WeakPolarHBondContact CA-O 3.48Å; T189-R201 PolarHBondContact N-O 3.2Å; T189-R201 PolarHBondContact O-N 2.99Å; T189-R201 PolarHBondContact OG1-O 2.71Å; H191-R201 PolarHBondContact CD2-NH1 2.97Å; H191-R201 PolarHBondContact NE2-NH1 3.41Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.95Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.19Å; R201-A244 WeakPolarHBondContact CA-O 3.38Å; R201-A245 HydrophobicContact CB-CB 4.02Å; R201-A245 HydrophobicContact CG-CB 4.12Å
202C98.8Very high97.3Very high0 Ų048.5 Ų48.50%026%0.261CS..EExtended strand (participates in β ladder)trans-91.8123174.9-173.20000109.6W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.67Å; C202-W243 CarbonylContact O-C 3.56Å; C202-W243 WeakPolarHBondContact O-CA 3.33Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.41Å; C202-A244 PolarHBondContact N-O 3.09Å; C202-A244 PolarHBondContact O-N 3.35Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.03Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.45Å
203W98.8Very high97.4Very high46 Ų4646.4 Ų46.417%0.17425%0.246CC..EExtended strand (participates in β ladder)trans-104.7141.8-179.6-71.590.8000111T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.46Å; H187-W203 VanDerWaalsContact CE1-CB 3.44Å; H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.94Å; H187-W203 AromaticContact CE1-CG 3.71Å; H187-W203 PolarHBondContact N-O 3.1Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 3.1Å; T189-W203 PolarHBondContact OG1-NE1 3.23Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.4Å; W203-W243 HydrophobicContact CD2-CB 3.94Å; W203-W243 HydrophobicContact CD2-CG 4.5Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.93Å; W203-W243 HydrophobicContact CE3-CG 4.23Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.41Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.41Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å
204A98.8Very high97.7Very high0 Ų042.2 Ų42.20%022%0.221CC..EExtended strand (participates in β ladder)trans-125.2123.1162.700000108.2P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.85Å; T186-A204 HydrophobicContact CG2-CB 4.33Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.39Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.07Å; A204-L214 HydrophobicContact CB-CG 4.48Å; A204-Q241 WeakPolarHBondContact O-CA 3.2Å; A204-K242 PolarHBondContact N-O 2.63Å; A204-K242 PolarHBondContact O-N 2.94Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high97.9Very high45 Ų4541.8 Ų41.824%0.23622%0.216CC..EExtended strand (participates in β ladder)trans-131147.6-174.9-58.5175.7000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 3.2Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.4Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.92Å; L205-Q241 HydrophobicContact CD2-CB 3.81Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å
206G98.4Very high98.2Very high21 Ų2134.7 Ų34.722%0.21618%0.178CC..EExtended strand (participates in β ladder)trans71.327.3167.500000113.8T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.33Å; G206-F240 PolarHBondContact N-O 2.9Å
207F98.8Very high98.4Very high0 Ų029.9 Ų29.90%016%0.156CC..EExtended strand (participates in β ladder)trans-98.7153.2-179.460.3-87.3000112.5D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.59Å; D182-F207 WeakPolarHBondContact O-CA 3.07Å; D182-F207 WeakPolarHBondContact O-CB 3.4Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.39Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.92Å; F207-P209 VanDerWaalsContact CD2-O 3.29Å; F207-P209 WeakPolarHBondContact CD2-O 3.27Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.92Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.89Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.21Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.95Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.22Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 3Å; F207-F240 PolarHBondContact O-N 2.89Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.77Å
208Y98.6Very high98.5Very high3 Ų328.9 Ų28.91%0.01215%0.148CC..BIsolated β-bridgetrans-148.7136.9171.7177.5-82.6000108D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.81Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.33Å; T30-Y208 PolarHBondContact OG1-OH 3.27Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å; A181-Y208 CarbonylContact C-O 3.57Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.47Å; D182-Y208 PolarHBondContact N-O 3.45Å; D182-Y208 PolarHBondContact O-N 2.87Å; Y208-R238 HydrophobicContact CD2-CG 3.84Å; Y208-R238 HydrophobicContact CE2-CG 4Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; Y208-H262 PolarHBondContact O-CE1 3.48Å; Y208-H262 PolarHBondContact O-NE2 2.95Å
209P98.4Very high98.5Very high17 Ų1733.6 Ų33.611%0.1117%0.173CC..SBendcis-71.3-177.20.530-37.3000113.5D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.02Å; F207-P209 VanDerWaalsContact CD2-O 3.29Å; F207-P209 WeakPolarHBondContact CD2-O 3.27Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.67Å; P209-H262 PolarHBondContact O-NE2 2.8Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.48Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.3Å; P209-E263 WeakPolarHBondContact CG-OE1 3.48Å
210A98.4Very high98.3Very high18 Ų1834.8 Ų34.815%0.14919%0.19CC..SBendtrans-71.2-23.6-176.600000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.31Å; D29-A210 PolarHBondContact OD2-N 2.81Å; A210-I212 PolarHBondContact O-N 2.66Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.4Very high98.2Very high149 Ų14941.7 Ų41.770%0.69622%0.222SC*.  trans-66.3118.8-179-173.459.6-151.200110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 2.67Å; E211-H262 PolarHBondContact O-CD2 2.8Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å
212I98.6Very high98.1Very high13 Ų1343.6 Ų43.67%0.06724%0.236CC..  trans-155.1143.9-178-162.7172000110.1P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.92Å; F207-I212 HydrophobicContact CE1-CD1 3.81Å; F207-I212 HydrophobicContact CE1-CG2 4.49Å; F207-I212 HydrophobicContact CE2-CB 3.74Å; F207-I212 HydrophobicContact CE2-CD1 3.89Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.85Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; A210-I212 PolarHBondContact O-N 2.66Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.37Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.36Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98Very high57 Ų5744.9 Ų44.935%0.3524%0.242SC..EExtended strand (participates in β ladder)trans-114.1122.1174.1-54.90000109.7T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.03Å; T213-V260 WeakPolarHBondContact O-CA 3.27Å; T213-Q261 PolarHBondContact N-O 2.82Å; T213-Q261 PolarHBondContact O-N 3.2Å
214L98.5Very high97.8Very high7 Ų747.8 Ų47.84%0.03727%0.265CS..EExtended strand (participates in β ladder)trans-118.9121.6171.7-84.564.2000108.3A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.98Å; A204-L214 HydrophobicContact CB-CD2 4.07Å; A204-L214 HydrophobicContact CB-CG 4.48Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.01Å; L214-L229 HydrophobicContact CB-CD1 4.33Å; L214-K242 HydrophobicContact CD1-CD 4.21Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.38Å; L214-H259 WeakPolarHBondContact CA-O 3.37Å; L214-V260 HydrophobicContact CD1-CG1 4.19Å; L214-V260 HydrophobicContact CG-CG2 4.36Å
215T98.4Very high97.5Very high41 Ų4157 Ų5725%0.25231%0.308SS..EExtended strand (participates in β ladder)trans-132.2148.2176.158.60000111.3T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.03Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.34Å; T215-H259 PolarHBondContact N-O 3.01Å; T215-H259 PolarHBondContact O-N 2.86Å
216W98.6Very high97.3Very high1 Ų160.2 Ų60.20%0.00433%0.326CS..EExtended strand (participates in β ladder)trans-102.4137.9167.9-82.7104.2000109.9V188 L200 C202 Q223 A244 V246 C258V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.26Å; L200-W216 HydrophobicContact CB-CH2 3.69Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.46Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.17Å; L200-W216 HydrophobicContact CG-CH2 4.5Å; C202-W216 HydrophobicContact CB-CZ2 3.67Å; W216-Q223 HydrophobicContact CB-CB 4.35Å; W216-Q223 PolarHBondContact O-N 2.98Å; W216-A244 PolarHBondContact NE1-O 3.19Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.44Å; W216-C258 HydrophobicContact CD2-CB 4.16Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.04Å
217Q98.5Very high97.2Very high41 Ų4160.4 Ų60.419%0.19232%0.323CS..EExtended strand (participates in β ladder)trans-121.2143.6170.6-73.4-177.7-7.400110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.46Å; Q217-E221 WeakPolarHBondContact CA-O 3.22Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.42Å; Q217-D222 PolarHBondContact NE2-OD1 3.11Å; Q217-Y256 CarbonylContact O-C 3.59Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.37Å; Q217-T257 PolarHBondContact N-O 2.84Å; Q217-T257 PolarHBondContact O-N 3.07Å; Q217-H259 VanDerWaalsContact CD-NE2 3.3Å; Q217-H259 PolarHBondContact OE1-NE2 3.48Å
218R98.1Very high97.2Very high71 Ų7165.9 Ų65.927%0.26835%0.348SS..EExtended strand (participates in β ladder)trans-114.2120.2167.9-177.7-173.4-174.9175.30.3108.2G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.43Å; R218-E221 PolarHBondContact N-O 3.46Å; R218-E221 PolarHBondContact O-N 3.21Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 2.9Å; R218-E252 IonicContact NE-OE2 3.71Å; R218-E252 IonicContact NH2-OE1 3.61Å; R218-E252 IonicContact NH2-OE2 3.22Å; R218-E252 PolarHBondContact NH2-OE2 3.17Å; R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.44Å; R218-Y256 HydrophobicContact CB-CD1 4.1Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.26Å; R218-Y256 HydrophobicContact CG-CE1 4.09Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å
219D96.9Very high97.1Very high99 Ų9970 Ų7053%0.52937%0.37SS..THydrogen-bonded Turntrans51.627.9-175.9-52.4-51.4000114.1R255D219-R255 PolarHBondContact N-O 2.96Å; D219-R255 WeakPolarHBondContact OD1-CB 3.45Å; D219-R255 IonicContact OD1-NE 3.81Å; D219-R255 PolarHBondContact OD1-NE 3Å; D219-R255 IonicContact OD2-CZ 3.54Å; D219-R255 IonicContact OD2-NE 2.69Å; D219-R255 PolarHBondContact OD2-NE 3.24Å; D219-R255 IonicContact OD2-NH2 3.69Å; D219-R255 PolarHBondContact OD2-NH2 3.49Å
220G94.1Very high97.1Very high48 Ų4870.9 Ų70.950%0.49538%0.375SS..THydrogen-bonded Turntrans92.3-2.5-177.400000115.6R218R218-G220 PolarHBondContact O-N 3.43Å
221E97.2Very high97.1Very high145 Ų14578.2 Ų78.268%0.67841%0.406SS*.EExtended strand (participates in β ladder)trans-99.3129.4178.2-62.6-170.6171.600112.3Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.46Å; Q217-E221 WeakPolarHBondContact CA-O 3.22Å; R218-E221 PolarHBondContact N-O 3.46Å; R218-E221 PolarHBondContact O-N 3.21Å; E221-Q223 PolarHBondContact O-NE2 2.93Å
222D97.1Very high97.1Very high93 Ų9373.2 Ų73.250%0.49739%0.386SS..EExtended strand (participates in β ladder)trans-62.4133.5-178.7-70.9-18.5000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.42Å; Q217-D222 PolarHBondContact NE2-OD1 3.11Å
223Q96.8Very high97.1Very high28 Ų2877.8 Ų77.813%0.13140%0.402CS..  trans-102.839.9-176.9-58.1-61.6-75.500112.2W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.35Å; W216-Q223 PolarHBondContact O-N 2.98Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 2.93Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.37Å; Q223-D226 PolarHBondContact O-N 2.82Å; Q223-D226 VanDerWaalsContact O-N 3.13Å; Q223-T227 WeakPolarHBondContact O-CB 3.35Å; Q223-T227 PolarHBondContact O-N 2.87Å; Q223-T227 PolarHBondContact O-OG1 3.49Å; Q223-V246 HydrophobicContact CB-CG1 4.39Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T93.3Very high97.1Very high106 Ų10679.9 Ų79.965%0.6542%0.417SS*.THydrogen-bonded Turntrans-58.2-35.9-169.5-52.70000113.9
225Q93.8Very high97Very high193 Ų19381.4 Ų81.490%0.90243%0.431SS*.THydrogen-bonded Turntrans-76.1-29.7-179.7-66.6-173.1-2.800113.1Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.37Å
226D93Very high96.9Very high113 Ų11383.2 Ų83.260%0.60446%0.457SS*.THydrogen-bonded Turntrans-97.3-1.2-176.5-55.8-58.6000112.6Q223Q223-D226 PolarHBondContact O-N 2.82Å; Q223-D226 VanDerWaalsContact O-N 3.13Å
227T97.1Very high96.8Very high26 Ų2688.3 Ų88.316%0.1649%0.485CS..  trans-91.2119.4179.9-62.20000110.6Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.35Å; Q223-T227 PolarHBondContact O-N 2.87Å; Q223-T227 PolarHBondContact O-OG1 3.49Å; T227-L229 HydrophobicContact CG2-CB 4.41Å; T227-L229 PolarHBondContact O-N 2.99Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å
228E97.9Very high96.7Very high114 Ų11489.2 Ų89.253%0.53349%0.486SS..EExtended strand (participates in β ladder)trans-76.1112.7163.1-172.2-174.9-171.900108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.04Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.41Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.37Å; E228-A245 HydrophobicContact CB-CB 4.49Å; E228-A245 PolarHBondContact N-O 3.19Å; E228-A245 PolarHBondContact O-N 2.78Å
229L97.9Very high96.7Very high91 Ų9186.6 Ų86.648%0.47648%0.478SS..EExtended strand (participates in β ladder)trans-119.8118.4-178.4-171.966.1000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.33Å; T227-L229 HydrophobicContact CG2-CB 4.41Å; T227-L229 PolarHBondContact O-N 2.99Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V97.9Very high96.8Very high34 Ų3483.1 Ų83.121%0.20646%0.459CS..PPolyproline II helixtrans-81.9153.9175.5-66.10000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.47Å; V230-K242 PolarHBondContact O-NZ 2.87Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 3.3Å
231E98Very high97Very high172 Ų17283.5 Ų83.580%0.80445%0.447SS*.PPolyproline II helixtrans-56.1146166.3-68.9-174.1175.400111R233E231-R233 PolarHBondContact O-N 3.28Å
232T98.6Very high97.1Very high45 Ų4577.6 Ų77.628%0.27642%0.42SS..PPolyproline II helixtrans-66.4129.5172.6-57.10000108.4F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; T232-K242 WeakPolarHBondContact OG1-CD 2.94Å; T232-K242 PolarHBondContact OG1-NZ 2.82Å
233R98.4Very high97.2Very high108 Ų10874.4 Ų74.441%0.40840%0.401SS..EExtended strand (participates in β ladder)trans-124.7144.8-173.464.6-173.9-176.8-166.32.6112.1E231 F240 Q241E231-R233 PolarHBondContact O-N 3.28Å; R233-F240 CarbonylContact O-C 3.55Å; R233-F240 WeakPolarHBondContact O-CA 3.5Å; R233-Q241 HydrophobicContact CG-CB 4.18Å; R233-Q241 WeakPolarHBondContact CG-O 3.37Å; R233-Q241 PolarHBondContact N-O 2.85Å; R233-Q241 PolarHBondContact O-N 2.65Å
234P98.3Very high97.3Very high101 Ų10173.1 Ų73.166%0.65639%0.394SS*.EExtended strand (participates in β ladder)trans-72141.5177.830.1-34.8000111.2F240P234-F240 HydrophobicContact CB-CD1 4.5Å; P234-F240 HydrophobicContact CB-CE1 4.3Å
235A97.8Very high97.5Very high40 Ų4068.1 Ų68.133%0.33136%0.364SS..  trans-86.1-15.217400000113.2D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.4Å; A235-T239 WeakPolarHBondContact CB-O 3.48Å; A235-T239 WeakPolarHBondContact CB-OG1 3.45Å; A235-T239 PolarHBondContact N-O 3.38Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
236G96.2Very high97.7Very high78 Ų7859.1 Ų59.180%0.80432%0.322SS*.SBendtrans92.9-4-178.600000114.8
237D96.3Very high98Very high109 Ų10957.6 Ų57.658%0.58332%0.317SS*.SBendtrans-116.330.118065.2-2.2000112.2A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.4Å; D237-T239 PolarHBondContact O-N 3.1Å; D237-T239 WeakPolarHBondContact OD1-CB 3.45Å; D237-T239 PolarHBondContact OD1-N 3.2Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.22Å
238R95.9Very high98Very high59 Ų5956.3 Ų56.322%0.22331%0.309CS..SBendtrans75.8-21.2-169.3-174.3-177.7174.3-131.9-11.1115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.08Å; T177-R238 VanDerWaalsContact CB-NH1 3.28Å; T177-R238 PolarHBondContact O-NH1 2.74Å; T177-R238 PolarHBondContact O-NH2 2.86Å; Y208-R238 HydrophobicContact CD2-CG 3.84Å; Y208-R238 HydrophobicContact CE2-CG 4Å
239T98.4Very high98Very high16 Ų1653.1 Ų53.110%0.09830%0.298CS..  trans-85.9168.9-17875.50000112.9G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.33Å; F207-T239 CarbonylContact O-C 3.59Å; F207-T239 WeakPolarHBondContact O-CA 3.21Å; A235-T239 WeakPolarHBondContact CB-O 3.48Å; A235-T239 WeakPolarHBondContact CB-OG1 3.45Å; A235-T239 PolarHBondContact N-O 3.38Å; D237-T239 PolarHBondContact O-N 3.1Å; D237-T239 WeakPolarHBondContact OD1-CB 3.45Å; D237-T239 PolarHBondContact OD1-N 3.2Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.22Å
240F98.8Very high97.8Very high27 Ų2751.6 Ų51.612%0.11830%0.295CS..EExtended strand (participates in β ladder)trans-118.8163-179.8-64.8-87.5000112.1D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.78Å; G206-F240 PolarHBondContact N-O 2.9Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.95Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.22Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.47Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 3Å; F207-F240 PolarHBondContact O-N 2.89Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.76Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.91Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; R233-F240 CarbonylContact O-C 3.55Å; R233-F240 WeakPolarHBondContact O-CA 3.5Å; P234-F240 HydrophobicContact CB-CD1 4.5Å; P234-F240 HydrophobicContact CB-CE1 4.3Å
241Q98.7Very high97.7Very high55 Ų5553.2 Ų53.226%0.25732%0.319SS..EExtended strand (participates in β ladder)trans-137.3145.9175.8-58.1-178.78.700109.9A204 L205 R233 A235A204-Q241 WeakPolarHBondContact O-CA 3.2Å; L205-Q241 HydrophobicContact CD2-CB 3.81Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å; R233-Q241 HydrophobicContact CG-CB 4.18Å; R233-Q241 WeakPolarHBondContact CG-O 3.37Å; R233-Q241 PolarHBondContact N-O 2.85Å; R233-Q241 PolarHBondContact O-N 2.65Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
242K98.8Very high97.7Very high22 Ų2247.5 Ų47.510%0.09629%0.292CS..EExtended strand (participates in β ladder)trans-151.9154.1174.1-162.1-177.6-172.769.40109.3A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.63Å; A204-K242 PolarHBondContact O-N 2.94Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; L214-K242 HydrophobicContact CD1-CD 4.21Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CG 4.39Å; L229-K242 HydrophobicContact CD1-CD 4.47Å; V230-K242 HydrophobicContact CG2-CG 4.43Å; V230-K242 WeakPolarHBondContact O-CE 3.47Å; V230-K242 PolarHBondContact O-NZ 2.87Å; T232-K242 WeakPolarHBondContact OG1-CD 2.94Å; T232-K242 PolarHBondContact OG1-NZ 2.82Å
243W98.7Very high97.6Very high26 Ų2646.4 Ų46.410%0.09828%0.284CS..EExtended strand (participates in β ladder)trans-142.5155.3167.959.8-99000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.95Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.93Å; R201-W243 HydrophobicContact CG-CG 4.19Å; C202-W243 CarbonylContact O-C 3.56Å; C202-W243 WeakPolarHBondContact O-CA 3.33Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.41Å; W203-W243 HydrophobicContact CD2-CB 3.94Å; W203-W243 HydrophobicContact CD2-CG 4.5Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.93Å; W203-W243 HydrophobicContact CE3-CG 4.23Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.23Å; W203-W243 AromaticContact CZ3-CD1 3.41Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.41Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å; E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.04Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.41Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.76Å; V230-W243 HydrophobicContact CG2-CZ2 4.45Å; V230-W243 WeakPolarHBondContact CG2-O 3.37Å; V230-W243 PolarHBondContact N-O 3.3Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.66Å
244A98.6Very high97.6Very high0 Ų046.4 Ų46.40%029%0.289CS..EExtended strand (participates in β ladder)trans-128.2132.9173.700000108.4R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.38Å; C202-A244 PolarHBondContact N-O 3.09Å; C202-A244 PolarHBondContact O-N 3.35Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.38Å; W216-A244 PolarHBondContact NE1-O 3.19Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.37Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A98.6Very high97.6Very high2 Ų246.3 Ų46.32%0.01728%0.275CS..EExtended strand (participates in β ladder)trans-128.1147.2-179.600000112.4T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.89Å; L200-A245 CarbonylContact O-C 3.54Å; L200-A245 WeakPolarHBondContact O-CA 3.44Å; R201-A245 HydrophobicContact CB-CB 4.02Å; R201-A245 HydrophobicContact CG-CB 4.12Å; T227-A245 CarbonylContact C-O 3.54Å; T227-A245 WeakPolarHBondContact CA-O 3.41Å; E228-A245 HydrophobicContact CB-CB 4.49Å; E228-A245 PolarHBondContact N-O 3.19Å; E228-A245 PolarHBondContact O-N 2.78Å; W243-A245 HydrophobicContact CE3-CB 3.92Å; W243-A245 HydrophobicContact CZ3-CB 3.66Å
246V98.3Very high97.6Very high4 Ų444.8 Ų44.82%0.02426%0.261CS..EExtended strand (participates in β ladder)trans-132.3145173.6-72.60000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.15Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 2.9Å; L200-V246 PolarHBondContact O-N 3.3Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.09Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.44Å; Q223-V246 HydrophobicContact CB-CG1 4.39Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 3.99Å; V246-Y256 HydrophobicContact CG2-CE1 4.35Å
247V98.1Very high97.7Very high80 Ų8041.4 Ų41.449%0.48523%0.225SC..EExtended strand (participates in β ladder)trans-87.2128.2168.2-1780000107.6E197 A198E197-V247 HydrophobicContact CB-CG1 3.99Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; A198-V247 WeakPolarHBondContact O-CA 3.48Å
248V97.4Very high97.8Very high0 Ų036.2 Ų36.20%020%0.197CC..EExtended strand (participates in β ladder)trans-126.8145.4-175.5-51.80000110.3E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.38Å; A198-V248 PolarHBondContact N-O 3.21Å; A198-V248 PolarHBondContact O-N 2.84Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.16Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.62Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å
249P97.4Very high97.9Very high47 Ų4735.1 Ų35.131%0.30519%0.194SC..EExtended strand (participates in β ladder)trans-63140.8170.7-20.332.4000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.52Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.39Å; P249-G251 PolarHBondContact O-N 3.1Å; P249-E252 HydrophobicContact CB-CB 4.33Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.45Å; P249-E252 WeakPolarHBondContact O-CB 3.43Å; P249-E252 PolarHBondContact O-N 2.96Å
250S95.4Very high98Very high59 Ų5934.4 Ų34.441%0.41319%0.189SC..THydrogen-bonded Turntrans-59.5129.2176.1-62.10000111.1H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.26Å; H196-S250 PolarHBondContact O-N 3.04Å; E197-S250 PolarHBondContact N-OG 3.33Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å
251G95.2Very high98Very high68 Ų6838.1 Ų38.170%0.70121%0.207SC*.THydrogen-bonded Turntrans90-6-176.200000114.8P249 E253P249-G251 PolarHBondContact O-N 3.1Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.85Å; G251-E253 PolarHBondContact N-OE2 3.34Å
252E97.5Very high98Very high52 Ų5236.2 Ų36.224%0.24320%0.198CC..  trans-1003.7176-66-160.1-160.900113.9R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 2.9Å; R218-E252 IonicContact NE-OE2 3.71Å; R218-E252 IonicContact NH2-OE1 3.61Å; R218-E252 IonicContact NH2-OE2 3.22Å; R218-E252 PolarHBondContact NH2-OE2 3.17Å; P249-E252 HydrophobicContact CB-CB 4.33Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.45Å; P249-E252 WeakPolarHBondContact O-CB 3.43Å; P249-E252 PolarHBondContact O-N 2.96Å; E252-Q254 PolarHBondContact O-N 3.4Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.49Å; E252-R255 PolarHBondContact O-N 3.42Å; E252-R255 IonicContact OE1-NH1 3.76Å; E252-R255 IonicContact OE2-CZ 3.72Å; E252-R255 IonicContact OE2-NE 3.15Å; E252-R255 IonicContact OE2-NH1 3.46Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.37Å
253E97.3Very high97.9Very high22 Ų2241.5 Ų41.510%0.10322%0.223CC..G310 helixtrans-57-35.1-169.2-58.281.5-179.700112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.92Å; L200-E253 HydrophobicContact CD1-CB 4.18Å; L200-E253 HydrophobicContact CD2-CG 4.34Å; V248-E253 HydrophobicContact CG2-CG 4.02Å; S250-E253 WeakPolarHBondContact CA-OE1 3.46Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.85Å; G251-E253 PolarHBondContact N-OE2 3.34Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.02Å; E253-Y256 PolarHBondContact O-N 3.33Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.64Å; E253-W273 HydrophobicContact CB-CZ3 4.13Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.87Å
254Q97.5Very high97.9Very high108 Ų10841.3 Ų41.351%0.50523%0.229SC..G310 helixtrans-72-16.3-178.9-64.4-58-46.700114.3E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.4Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-Y256 PolarHBondContact O-N 3.28Å; Q254-R272 PolarHBondContact O-NE 2.84Å; Q254-R272 VanDerWaalsContact O-NE 3.1Å; Q254-W273 PolarHBondContact NE2-O 2.98Å
255R98Very high97.8Very high99 Ų9942.6 Ų42.637%0.37424%0.236SC..G310 helixtrans-73.4-18.4172.1-63.8174.166.6178.85.6111.9R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.44Å; D219-R255 PolarHBondContact N-O 2.96Å; D219-R255 WeakPolarHBondContact OD1-CB 3.45Å; D219-R255 IonicContact OD1-NE 3.81Å; D219-R255 PolarHBondContact OD1-NE 3Å; D219-R255 IonicContact OD2-CZ 3.54Å; D219-R255 IonicContact OD2-NE 2.69Å; D219-R255 PolarHBondContact OD2-NE 3.24Å; D219-R255 IonicContact OD2-NH2 3.69Å; D219-R255 PolarHBondContact OD2-NH2 3.49Å; E252-R255 VanDerWaalsContact CD-NH1 3.28Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.49Å; E252-R255 PolarHBondContact O-N 3.42Å; E252-R255 IonicContact OE1-NH1 3.76Å; E252-R255 IonicContact OE2-CZ 3.72Å; E252-R255 IonicContact OE2-NE 3.15Å; E252-R255 IonicContact OE2-NH1 3.46Å; E252-R255 PolarHBondContact OE2-NH1 3.09Å; E253-R255 VanDerWaalsContact C-N 3.26Å; E253-R255 PolarHBondContact O-N 3.02Å
256Y98.4Very high97.8Very high8 Ų848.8 Ų48.83%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-96.5132.4-177.3-69.5-99.4000111.3L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.49Å; Q217-Y256 CarbonylContact O-C 3.59Å; Q217-Y256 VanDerWaalsContact O-CA 3.24Å; Q217-Y256 WeakPolarHBondContact O-CA 3.37Å; R218-Y256 HydrophobicContact CB-CD1 4.1Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.26Å; R218-Y256 HydrophobicContact CG-CE1 4.09Å; R218-Y256 HydrophobicContact CG-CE2 4.07Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 3.99Å; V246-Y256 HydrophobicContact CG2-CE1 4.35Å; V248-Y256 HydrophobicContact CB-CD2 4.05Å; V248-Y256 HydrophobicContact CB-CE2 3.72Å; V248-Y256 HydrophobicContact CG1-CD1 3.74Å; V248-Y256 HydrophobicContact CG1-CD2 3.63Å; V248-Y256 HydrophobicContact CG1-CE1 3.62Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.72Å; E252-Y256 HydrophobicContact CB-CE2 4.39Å; E252-Y256 WeakPolarHBondContact O-CD2 3.37Å; E253-Y256 PolarHBondContact O-N 3.33Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 3.28Å
257T98.5Very high97.8Very high7 Ų756.3 Ų56.34%0.04331%0.309CS..EExtended strand (participates in β ladder)trans-128.3130.6175.348.30000110.7Q217 H259 T270 L271 R272Q217-T257 PolarHBondContact N-O 2.84Å; Q217-T257 PolarHBondContact O-N 3.07Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; T257-T270 HydrophobicContact CG2-CG2 3.86Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.35Å; T257-R272 HydrophobicContact CG2-CG 3.64Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.3Å
258C98.6Very high97.8Very high0 Ų056.3 Ų56.30%031%0.31CS..EExtended strand (participates in β ladder)trans-87.3133168176.20000109.9C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.34Å; C202-C258 WeakPolarHBondContact SG-CB 3.03Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.45Å; T215-C258 CarbonylContact O-C 3.59Å; T215-C258 WeakPolarHBondContact O-CA 3.34Å; W216-C258 HydrophobicContact CD2-CB 4.16Å; W216-C258 HydrophobicContact CE3-CB 4.13Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.04Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.76Å; C258-L271 PolarHBondContact O-N 3.08Å
259H98.6Very high97.8Very high36 Ų3659.1 Ų59.117%0.16733%0.325CS..EExtended strand (participates in β ladder)trans-112.5133.7174.5-64.1-95.5000110.4L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.37Å; T215-H259 PolarHBondContact N-O 3.01Å; T215-H259 PolarHBondContact O-N 2.86Å; Q217-H259 VanDerWaalsContact CD-NE2 3.3Å; Q217-H259 PolarHBondContact OE1-NE2 3.48Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 VanDerWaalsContact CA-O 3.3Å; H259-L269 WeakPolarHBondContact CA-O 3.34Å; H259-T270 PolarHBondContact CE1-OG1 3.45Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å; H259-T270 VanDerWaalsContact ND1-OG1 3.16Å
260V98.8Very high97.9Very high0 Ų060.8 Ų60.80%033%0.334CS..EExtended strand (participates in β ladder)trans-126.2123.7-177.6-173.80000109.9P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.9Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.08Å; I212-V260 HydrophobicContact CG1-CG1 4.37Å; T213-V260 WeakPolarHBondContact O-CA 3.27Å; L214-V260 HydrophobicContact CD1-CG1 4.19Å; L214-V260 HydrophobicContact CG-CG2 4.36Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; V260-P268 WeakPolarHBondContact O-CA 3.49Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.21Å; V260-L271 HydrophobicContact CG2-CD1 3.75Å
261Q98.7Very high98Very high105 Ų10559.4 Ų59.449%0.49132%0.322SS..EExtended strand (participates in β ladder)trans-119.5132.4173.4-55.8-179.8-5.500109.7I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.36Å; T213-Q261 PolarHBondContact N-O 2.82Å; T213-Q261 PolarHBondContact O-N 3.2Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
262H98.7Very high98.1Very high16 Ų1662.8 Ų62.87%0.07431%0.314CS..  trans-157.9146.5179.8-178-96.6000108.6D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.16Å; P184-H262 HydrophobicContact CG-CB 4.03Å; F207-H262 AromaticContact CD2-CD2 3.82Å; F207-H262 AromaticContact CD2-NE2 3.77Å; Y208-H262 PolarHBondContact O-CE1 3.48Å; Y208-H262 PolarHBondContact O-NE2 2.95Å; P209-H262 PolarHBondContact O-NE2 2.8Å; E211-H262 PolarHBondContact O-CD2 2.8Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 2.97Å; H262-G264 PolarHBondContact O-N 2.91Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.32Å; H262-L265 PolarHBondContact O-N 2.63Å
263E97.7Very high97.9Very high132 Ų13267.2 Ų67.262%0.61733%0.328SS*.THydrogen-bonded Turntrans-63.3-29.2-176.361.2158.4-152.100114A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.93Å; A181-E263 WeakPolarHBondContact CB-OE1 3.25Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.48Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.3Å; P209-E263 WeakPolarHBondContact CG-OE1 3.48Å; E263-L265 PolarHBondContact O-N 3.19Å
264G97.6Very high97.9Very high22 Ų2269.5 Ų69.523%0.22734%0.34CS..THydrogen-bonded Turntrans-71.3-8.6174.500000114.3H262H262-G264 PolarHBondContact ND1-N 2.97Å; H262-G264 PolarHBondContact O-N 2.91Å
265L98.4Very high98Very high28 Ų2867.5 Ų67.515%0.14733%0.331CS..  trans-94.2127.3176.9-66.3171.1000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.41Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.32Å; H262-L265 PolarHBondContact O-N 2.63Å; E263-L265 PolarHBondContact O-N 3.19Å; L265-K267 WeakPolarHBondContact CB-O 3.5Å; L265-K267 PolarHBondContact O-N 3.24Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.04Å
266P97.6Very high98Very high131 Ų13165.7 Ų65.785%0.85133%0.329SS*.SBendtrans-67.2-24.6177.127.5-34.7000112.7
267K97.7Very high97.9Very high163 Ų16369.1 Ų69.171%0.70935%0.346SS*.SBendtrans-147150173.8-62.9-176.9-176.6178.20108.9L265L265-K267 WeakPolarHBondContact CB-O 3.5Å; L265-K267 PolarHBondContact O-N 3.24Å
268P98.1Very high97.9Very high80 Ų8073 Ų7352%0.51937%0.365SS..  trans-52.9145171.4-26.135.4000112V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.49Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
269L98.5Very high97.9Very high59 Ų5977.9 Ų77.931%0.30939%0.389SS..EExtended strand (participates in β ladder)trans-96.4141.8174.6-60.3178.1000110T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.35Å; H259-L269 CarbonylContact C-O 3.57Å; H259-L269 VanDerWaalsContact CA-O 3.3Å; H259-L269 WeakPolarHBondContact CA-O 3.34Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.37Å; V260-L269 PolarHBondContact O-N 3.21Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.95Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.04Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
270T98.5Very high97.8Very high81 Ų8180.9 Ų80.950%0.49741%0.405SS..EExtended strand (participates in β ladder)trans-119.2120.3169.8-55.60000108.2T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.86Å; C258-T270 CarbonylContact O-C 3.52Å; C258-T270 WeakPolarHBondContact O-CA 3.46Å; H259-T270 PolarHBondContact CE1-OG1 3.45Å; H259-T270 PolarHBondContact ND1-OG1 3.29Å; H259-T270 VanDerWaalsContact ND1-OG1 3.16Å
271L98.1Very high97.7Very high31 Ų3187.1 Ų87.116%0.16244%0.437CS..EExtended strand (participates in β ladder)trans-116.7147.6-177.7-56.7102.6000110.8V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.85Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.28Å; T257-L271 WeakPolarHBondContact CA-O 3.35Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 2.76Å; C258-L271 PolarHBondContact O-N 3.08Å; V260-L271 HydrophobicContact CG2-CD1 3.75Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
272R97Very high97.7Very high139 Ų13985.6 Ų85.653%0.52543%0.432SS..  trans-124.8164.9166-67.1-170.9170.888.41.9108.5Q254 T257Q254-R272 PolarHBondContact O-NE 2.84Å; Q254-R272 VanDerWaalsContact O-NE 3.1Å; T257-R272 HydrophobicContact CG2-CG 3.64Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.3Å
273W93.9Very high97.6Very high145 Ų14591.9 Ų91.955%0.54947%0.465SS..  trans-71.50166.3175.155.2000110.8V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.91Å; H190-W273 HydrophobicContact CB-CD2 3.85Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.72Å; H190-W273 AromaticContact CG-CZ2 3.78Å; H190-W273 AromaticContact ND1-CZ2 3.86Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.15Å; E253-W273 HydrophobicContact CB-CE3 3.64Å; E253-W273 HydrophobicContact CB-CZ3 4.13Å; E253-W273 HydrophobicContact CG-CE3 3.73Å; E253-W273 HydrophobicContact CG-CZ3 3.87Å; Q254-W273 PolarHBondContact NE2-O 2.98Å

Retrieved 273 of 273 residues in 73.4 ms (Link to these results)

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