A0A090KJ24_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A090KJ24, 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
1S94.1Very high98.3Very high94 Ų9439.5 Ų39.566%0.65721%0.212SC*.  0154.40-55.80000108.5L102S1-L102 VanDerWaalsContact CA-O 3.22Å; S1-L102 WeakPolarHBondContact CA-O 3.5Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.44Å
2H98Very high98.3Very high49 Ų4937.5 Ų37.523%0.22720%0.203CC..EExtended strand (participates in β ladder)trans-141.7156.6-179.6-65.4-61.7000111N28 D101 L102 L167 L171H2-N28 WeakPolarHBondContact CA-OD1 3.13Å; H2-N28 WeakPolarHBondContact CB-OD1 2.94Å; H2-N28 PolarHBondContact ND1-ND2 2.87Å; H2-N28 PolarHBondContact ND1-OD1 3Å; H2-D101 CarbonylContact O-C 3.54Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; H2-L102 PolarHBondContact N-O 3.31Å; H2-L102 VanDerWaalsContact N-O 3.09Å; H2-L102 PolarHBondContact O-N 3.15Å; H2-L167 HydrophobicContact CB-CD1 4.47Å; H2-L171 HydrophobicContact CB-CD1 3.79Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.47Å
3S98.5Very high98.1Very high25 Ų2539.8 Ų39.818%0.17521%0.207CC..EExtended strand (participates in β ladder)trans-131.4151.5177.364.40000111.6V27 N28 C100 D101S3-V27 CarbonylContact O-C 3.56Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; S3-N28 PolarHBondContact N-OD1 2.85Å; S3-N28 PolarHBondContact O-N 2.9Å; S3-C100 WeakPolarHBondContact CA-O 3.41Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M98.8Very high97.8Very high1 Ų141 Ų411%0.00522%0.218CC..EExtended strand (participates in β ladder)trans-123.8126.4165.5-176.5171.964.500107.9Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.38Å; M4-Y6 HydrophobicContact CG-CE2 4.36Å; M4-Y6 HydrophobicContact SD-CE2 4.27Å; M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.25Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; M4-C100 PolarHBondContact N-O 3.08Å; M4-C100 PolarHBondContact O-N 3.16Å; M4-C163 HydrophobicContact CE-CB 4.13Å; M4-C163 WeakPolarHBondContact CE-O 3.15Å; M4-C163 WeakPolarHBondContact CE-SG 3.36Å; M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.45Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.21Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.42Å; M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.51Å; M4-Y170 VanDerWaalsContact SD-CE2 3.51Å
5R98.8Very high97.6Very high47 Ų4744.2 Ų44.218%0.17727%0.265CS..EExtended strand (participates in β ladder)trans-133.3138.7-177.6-58.2-62.1-177.783.95.2110.8F7 G25 Y26 M97 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.33Å; R5-F7 HydrophobicContact CB-CE2 3.51Å; R5-F7 HydrophobicContact CB-CZ 3.76Å; R5-F7 HydrophobicContact CG-CZ 4.37Å; R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.31Å; R5-Y26 PolarHBondContact N-O 2.83Å; R5-Y26 PolarHBondContact O-N 2.9Å; R5-M97 HydrophobicContact CG-SD 4.49Å; R5-M97 PolarHBondContact NH1-SD 2.92Å; R5-M97 VanDerWaalsContact NH1-SD 3.38Å; R5-Y98 WeakPolarHBondContact CA-O 3.31Å; R5-D101 IonicContact CZ-OD1 3.66Å; R5-D101 IonicContact NE-OD1 3.82Å; R5-D101 PolarHBondContact NE-OD1 2.92Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 2.82Å; R5-D101 IonicContact NH2-OD2 2.8Å; R5-D101 PolarHBondContact NH2-OD2 3.38Å; R5-D101 VanDerWaalsContact NH2-OD2 3.11Å; R5-H112 PolarHBondContact NH2-CD2 3.28Å; R5-H112 PolarHBondContact NH2-NE2 3.21Å; R5-H112 VanDerWaalsContact NH2-NE2 3.1Å
6Y98.9Very high97.4Very high11 Ų1154.6 Ų54.64%0.04330%0.298CS..EExtended strand (participates in β ladder)trans-110136.4166.3-71.5-89.1000109.3M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.38Å; M4-Y6 HydrophobicContact CG-CE2 4.36Å; M4-Y6 HydrophobicContact SD-CE2 4.27Å; Y6-Y8 HydrophobicContact CD1-CE1 4.45Å; Y6-V24 WeakPolarHBondContact CA-O 3.35Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 3.98Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; Y6-Y98 AromaticContact CD2-CE2 3.8Å; Y6-Y98 HydrophobicContact CD2-CE2 3.8Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CG-CE1 4.31Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.84Å; Y6-Y98 PolarHBondContact N-O 2.8Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å
7F98.9Very high97.1Very high81 Ų8154.7 Ų54.736%0.35532%0.315SS..EExtended strand (participates in β ladder)trans-121.5118.5178.1-57.4-94.2000109.1R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.33Å; R5-F7 HydrophobicContact CB-CE2 3.51Å; R5-F7 HydrophobicContact CB-CZ 3.76Å; R5-F7 HydrophobicContact CG-CZ 4.37Å; F7-A23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.26Å; F7-V24 PolarHBondContact O-N 2.92Å; F7-Y26 HydrophobicContact CD2-CD2 4.02Å; F7-Y26 HydrophobicContact CE2-CD2 4.01Å; F7-Y26 HydrophobicContact CE2-CG 4.46Å; F7-R96 WeakPolarHBondContact CA-O 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.01Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 4.05Å
8Y98.8Very high97Very high4 Ų456.8 Ų56.82%0.01632%0.322CS..EExtended strand (participates in β ladder)trans-108139.5177.8-62.5-12.1000109.9Y6 F21 I22 A23 M66 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.45Å; Y8-F21 HydrophobicContact CD1-CZ 4.09Å; Y8-F21 HydrophobicContact CD2-CE2 4.25Å; Y8-F21 AromaticContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.18Å; Y8-A23 HydrophobicContact CD1-CB 3.36Å; Y8-A23 HydrophobicContact CE1-CB 3.44Å; Y8-A23 VanDerWaalsContact CE1-CB 3.44Å; Y8-A23 HydrophobicContact CG-CB 4.42Å; Y8-M66 HydrophobicContact CE1-CE 4.35Å; Y8-M66 HydrophobicContact CE1-SD 3.98Å; Y8-M66 WeakPolarHBondContact OH-CE 3.37Å; Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CE2-CE2 4.45Å; Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; Y8-R96 PolarHBondContact N-O 2.86Å; Y8-R96 PolarHBondContact O-N 2.93Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 HydrophobicContact CE1-CE1 4.18Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.57Å; Y8-Y98 PolarHBondContact OH-OH 2.89Å
9T98.9Very high97.1Very high49 Ų4955.3 Ų55.330%0.30131%0.314SS..EExtended strand (participates in β ladder)trans-133.9119.8171.6-58.20000108.8F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.43Å; T9-I22 PolarHBondContact N-O 3.34Å; T9-I22 PolarHBondContact O-N 2.82Å; T9-I93 HydrophobicContact CG2-CG2 3.97Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å
10A98.8Very high97.2Very high2 Ų256.2 Ų56.22%0.01731%0.312CS..EExtended strand (participates in β ladder)trans-113.7119.9172.800000109.1R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.6Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; A10-F21 HydrophobicContact CB-CD2 4.16Å; A10-Y73 HydrophobicContact CB-CD1 4.16Å; A10-Y73 HydrophobicContact CB-CG 4.05Å; A10-L77 HydrophobicContact CB-CD1 4.16Å; A10-I93 WeakPolarHBondContact O-CA 3.41Å; A10-I94 PolarHBondContact N-O 3.05Å; A10-I94 PolarHBondContact O-N 3.16Å
11M98.6Very high97.2Very high72 Ų7253.6 Ų53.636%0.35530%0.298SS..EExtended strand (participates in β ladder)trans-121.6114.9-174.7179.5173.864.800110.1P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.11Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 3.09Å; M11-H92 WeakPolarHBondContact CA-O 3.42Å; M11-I93 HydrophobicContact CB-CG1 4.29Å; M11-I93 HydrophobicContact CG-CD1 4.5Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.43Å
12S98.1Very high97.5Very high15 Ų1551.5 Ų51.511%0.10528%0.278CS..  trans-68.9152.8172.175.60000110.5S91 H92S12-S91 PolarHBondContact O-OG 3.41Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 2.94Å
13R96.7Very high97.5Very high67 Ų6749.3 Ų49.325%0.25327%0.269SS..  trans-149.470.6179.550.1174.3175.8-163-7.8110.4G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.01Å; R13-R16 HydrophobicContact CB-CB 4.18Å; R13-R16 WeakPolarHBondContact CD-O 3.48Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 3.34Å; R13-R16 WeakPolarHBondContact O-CA 3.31Å; R13-R16 PolarHBondContact O-N 2.8Å; R13-E18 PolarHBondContact NE-O 2.98Å; R13-E18 PolarHBondContact NH2-O 3.28Å; R13-E18 VanDerWaalsContact NH2-O 3.08Å; R13-D38 IonicContact CZ-OD1 3.58Å; R13-D38 IonicContact CZ-OD2 3.5Å; R13-D38 IonicContact NH1-OD1 3.77Å; R13-D38 IonicContact NH1-OD2 3.38Å; R13-D38 PolarHBondContact NH1-OD2 3.42Å; R13-D38 IonicContact NH2-OD1 3.51Å; R13-D38 PolarHBondContact NH2-OD1 3.12Å; R13-D38 IonicContact NH2-OD2 2.79Å; R13-D38 PolarHBondContact NH2-OD2 3.49Å
14P93.7Very high97.5Very high57 Ų5749.5 Ų49.537%0.3727%0.269SS..THydrogen-bonded Turntrans-49.8133.6-175.7-26.935.4000112.3R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.84Å; P14-E88 WeakPolarHBondContact CB-O 3.45Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; P14-G90 WeakPolarHBondContact CG-O 3.31Å
15G93.7Very high97.5Very high89 Ų8949.5 Ų49.592%0.91827%0.269SS*.THydrogen-bonded Turntrans76.60.1-176.200000115.8R13R13-G15 PolarHBondContact O-N 3.01Å
16R94.7Very high97.5Very high210 Ų21050.5 Ų50.579%0.79227%0.273SS*.SBendtrans-124.928.4178.8-58.8-174.5-179.2178.11.1113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.18Å; R13-R16 WeakPolarHBondContact CD-O 3.48Å; R13-R16 HydrophobicContact CG-CB 4.22Å; R13-R16 PolarHBondContact NE-O 3.34Å; R13-R16 WeakPolarHBondContact O-CA 3.31Å; R13-R16 PolarHBondContact O-N 2.8Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.84Å
17G93.3Very high97.5Very high57 Ų5750 Ų5059%0.58827%0.271SS*.SBendtrans91-162.3-179.600000113.5
18E95.6Very high97.5Very high93 Ų9347.4 Ų47.444%0.43526%0.261SS..SBendtrans-73.3158-177.3-65.1-55.7160.800112.9R13 R20 R74R13-E18 PolarHBondContact NE-O 2.98Å; R13-E18 PolarHBondContact NH2-O 3.28Å; R13-E18 VanDerWaalsContact NH2-O 3.08Å; E18-R20 PolarHBondContact O-N 3.23Å; E18-R74 VanDerWaalsContact CD-NE 3.32Å; E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NE 2.72Å; E18-R74 IonicContact OE1-NH2 2.73Å; E18-R74 PolarHBondContact OE1-NH2 2.98Å; E18-R74 IonicContact OE2-CZ 3.5Å; E18-R74 IonicContact OE2-NE 3.89Å; E18-R74 PolarHBondContact OE2-NE 2.89Å; E18-R74 IonicContact OE2-NH2 3.83Å; E18-R74 PolarHBondContact OE2-NH2 3.47Å
19P97.7Very high97.5Very high28 Ų2850.2 Ų50.218%0.18228%0.277CS..PPolyproline II helixtrans-52.4133.3174.1-26.234.9000111.9M11 R74 L77M11-P19 CarbonylContact O-C 3.55Å; M11-P19 WeakPolarHBondContact O-CA 3.42Å; M11-P19 WeakPolarHBondContact O-CB 3.11Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.69Å
20R98.6Very high97.4Very high72 Ų7248.6 Ų48.627%0.27227%0.267SS..EExtended strand (participates in β ladder)trans-77.1133173.7-175-179.7-173.3176.4-0.5108.9A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.6Å; A10-R20 WeakPolarHBondContact CA-O 3.41Å; M11-R20 PolarHBondContact N-O 3.3Å; M11-R20 PolarHBondContact O-N 3.09Å; E18-R20 PolarHBondContact O-N 3.23Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; R20-D36 IonicContact CZ-OD1 3Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 2.99Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.02Å; R20-D36 IonicContact NH2-OD1 2.62Å; R20-D36 PolarHBondContact NH2-OD1 2.02Å; R20-D36 IonicContact NH2-OD2 3.38Å; R20-D36 PolarHBondContact NH2-OD2 2.61Å; R20-S37 WeakPolarHBondContact CA-OG 3.46Å; R20-D38 WeakPolarHBondContact CD-OD2 3.43Å; R20-D38 HydrophobicContact CG-CB 4.37Å; R20-D38 IonicContact CZ-OD2 2.78Å; R20-D38 IonicContact NE-OD2 3.13Å; R20-D38 PolarHBondContact NE-OD2 2.66Å
21F98.8Very high97.4Very high3 Ų351.1 Ų51.11%0.01328%0.278CS..EExtended strand (participates in β ladder)trans-115.2123.7175-179.6-98.8000110Y8 T9 A10 A23 F35 S37 M66 A70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.09Å; Y8-F21 HydrophobicContact CD2-CE2 4.25Å; Y8-F21 AromaticContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CD2-CZ 3.95Å; Y8-F21 HydrophobicContact CE2-CZ 4.35Å; Y8-F21 HydrophobicContact CG-CE2 4.09Å; Y8-F21 AromaticContact CG-CZ 3.8Å; Y8-F21 HydrophobicContact CG-CZ 3.8Å; T9-F21 WeakPolarHBondContact O-CA 3.43Å; A10-F21 HydrophobicContact CB-CD2 4.16Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; F21-F35 AromaticContact CD1-CD1 3.82Å; F21-F35 HydrophobicContact CD1-CD1 3.82Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; F21-S37 PolarHBondContact N-OG 3.34Å; F21-S37 PolarHBondContact O-N 2.96Å; F21-M66 HydrophobicContact CE1-SD 4.31Å; F21-A70 HydrophobicContact CB-CB 3.68Å; F21-A70 HydrophobicContact CD1-CB 3.78Å; F21-A70 HydrophobicContact CD2-CB 4.43Å; F21-A70 HydrophobicContact CG-CB 3.71Å; F21-Y73 HydrophobicContact CD2-CD2 4.1Å; F21-Y73 HydrophobicContact CD2-CG 4.36Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CG 4.09Å; F21-Y73 HydrophobicContact CZ-CD2 4.32Å
22I98.9Very high97.4Very high49 Ų4947.7 Ų47.725%0.25126%0.261SS..EExtended strand (participates in β ladder)trans-121.3133.7175.3-59.4170.9000107.8Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.6Å; Y8-I22 WeakPolarHBondContact CA-O 3.18Å; T9-I22 PolarHBondContact N-O 3.34Å; T9-I22 PolarHBondContact O-N 2.82Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; I22-F35 WeakPolarHBondContact CA-O 3.45Å
23A98.9Very high97.5Very high3 Ų347.2 Ų47.23%0.02526%0.258CS..EExtended strand (participates in β ladder)trans-127.7137.8171.600000110F7 Y8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.47Å; Y8-A23 HydrophobicContact CD1-CB 3.36Å; Y8-A23 HydrophobicContact CE1-CB 3.44Å; Y8-A23 VanDerWaalsContact CE1-CB 3.44Å; Y8-A23 HydrophobicContact CG-CB 4.42Å; F21-A23 HydrophobicContact CE1-CB 3.86Å; F21-A23 HydrophobicContact CZ-CB 4.14Å; A23-R34 CarbonylContact O-C 3.53Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.43Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 2.99Å; A23-F35 PolarHBondContact O-N 2.87Å; A23-M66 HydrophobicContact CB-SD 3.54Å; A23-M66 VanDerWaalsContact CB-SD 3.54Å
24V98.9Very high97.6Very high30 Ų3048.1 Ų48.118%0.18226%0.261CS..EExtended strand (participates in β ladder)trans-133.7141.4173.3-63.60000110Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 PolarHBondContact N-O 3.26Å; F7-V24 PolarHBondContact O-N 2.92Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.29Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.23Å
25G98.8Very high97.8Very high0 Ų045.6 Ų45.60%024%0.244CC..EExtended strand (participates in β ladder)trans-114.4137.9176.900000110.7R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.51Å; R5-G25 WeakPolarHBondContact O-CA 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; G25-F32 WeakPolarHBondContact O-CD1 3.48Å; G25-F32 PolarHBondContact O-N 3.31Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 VanDerWaalsContact N-O 3.1Å
26Y98.9Very high98Very high69 Ų6942 Ų4227%0.27120%0.204SC..EExtended strand (participates in β ladder)trans-126.3143.2178.5-78.7-102.3000111.2M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 VanDerWaalsContact CA-O 3.31Å; M4-Y26 WeakPolarHBondContact CA-O 3.25Å; R5-Y26 PolarHBondContact N-O 2.83Å; R5-Y26 PolarHBondContact O-N 2.9Å; F7-Y26 HydrophobicContact CD2-CD2 4.02Å; F7-Y26 HydrophobicContact CE2-CD2 4.01Å; F7-Y26 HydrophobicContact CE2-CG 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.1Å; V24-Y26 HydrophobicContact CG2-CD2 4.29Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.3Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å
27V98.8Very high98.2Very high0 Ų033.6 Ų33.60%018%0.177CC..EExtended strand (participates in β ladder)trans-113.3117.9158.5176.20000107.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.56Å; S3-V27 VanDerWaalsContact O-CA 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.5Å; M4-V27 HydrophobicContact CG-CG2 4.33Å; V27-D29 PolarHBondContact O-N 2.88Å; V27-T30 PolarHBondContact N-O 3.5Å; V27-T30 PolarHBondContact O-N 3.12Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; V27-W50 HydrophobicContact CB-CH2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.93Å; V27-W50 HydrophobicContact CG2-CZ2 4.45Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; V27-Y170 HydrophobicContact CG2-CD2 3.97Å; V27-L171 HydrophobicContact CG1-CD2 4.16Å; V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.11Å
28N98Very high98.5Very high26 Ų2634 Ų3414%0.13917%0.166CC..THydrogen-bonded Turntrans49.1-126.4-164.5-47.7-40.3000109.6H2 S3H2-N28 WeakPolarHBondContact CA-OD1 3.13Å; H2-N28 WeakPolarHBondContact CB-OD1 2.94Å; H2-N28 PolarHBondContact ND1-ND2 2.87Å; H2-N28 PolarHBondContact ND1-OD1 3Å; S3-N28 PolarHBondContact N-OD1 2.85Å; S3-N28 PolarHBondContact O-N 2.9Å
29D98.3Very high98.6Very high64 Ų6431.2 Ų31.234%0.34216%0.159SC..THydrogen-bonded Turntrans-93.413.4177.8-55.5-50.1000114V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.88Å; D29-Y208 HydrophobicContact CB-CE2 3.9Å; D29-P209 WeakPolarHBondContact OD2-CA 3.36Å; D29-P209 WeakPolarHBondContact OD2-CB 3.22Å; D29-A210 PolarHBondContact OD2-N 2.95Å; D29-F240 HydrophobicContact CB-CE2 3.83Å; D29-F240 HydrophobicContact CB-CZ 3.76Å
30T98.5Very high98.6Very high15 Ų1535.5 Ų35.59%0.09220%0.196CC..EExtended strand (participates in β ladder)trans-105.2113.6-179.3-58.10000111Y26 V27 A48 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.3Å; V27-T30 PolarHBondContact N-O 3.5Å; V27-T30 PolarHBondContact O-N 3.12Å; T30-A48 HydrophobicContact CG2-CB 4.45Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.47Å; T30-Y208 PolarHBondContact OG1-OH 3.45Å; T30-R238 PolarHBondContact OG1-NE 2.74Å
31Q98.6Very high98.5Very high55 Ų5535.5 Ų35.526%0.25721%0.208SC..EExtended strand (participates in β ladder)trans-67.6132.8172.4-167.7-179.9-0.700110.1V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; Y26-Q31 HydrophobicContact CD1-CB 4.08Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.36Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.85Å; Q31-V33 PolarHBondContact NE2-O 3Å; Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.4Å
32F98.8Very high98.5Very high0 Ų036.9 Ų36.90%022%0.217CC..EExtended strand (participates in β ladder)trans-122.6-23.4179.974.9-84.8000114.4M4 Y6 G25 V27 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.42Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.12Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 3.48Å; G25-F32 PolarHBondContact O-N 3.31Å; V27-F32 HydrophobicContact CG2-CD1 4.03Å; V27-F32 HydrophobicContact CG2-CE1 4.08Å; F32-R47 PolarHBondContact O-N 2.63Å; F32-A48 HydrophobicContact CB-CB 4.09Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CZ3 4.12Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.31Å; F32-Y170 HydrophobicContact CE2-CD2 4.47Å; F32-Y170 AromaticContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CZ-CD2 4.47Å; F32-Y170 AromaticContact CZ-CE2 3.9Å; F32-Y170 HydrophobicContact CZ-CE2 3.9Å
33V98.8Very high98.4Very high5 Ų541.2 Ų41.23%0.0323%0.23CC..EExtended strand (participates in β ladder)trans-139155.9175.4-72.40000112.7Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.98Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; G25-V33 PolarHBondContact N-O 3.09Å; G25-V33 VanDerWaalsContact N-O 3.1Å; Q31-V33 PolarHBondContact NE2-O 3Å; V33-T44 HydrophobicContact CB-CG2 3.88Å; V33-T44 HydrophobicContact CG1-CG2 3.98Å; V33-E45 WeakPolarHBondContact CA-O 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å
34R98.8Very high98.4Very high86 Ų8641.5 Ų41.533%0.32523%0.232SC..EExtended strand (participates in β ladder)trans-141.4144.9169.2178.1176.9171.1-177.8-3.1110.8A23 V24 D36 T44 E45 R47A23-R34 CarbonylContact O-C 3.53Å; A23-R34 VanDerWaalsContact O-CA 3.32Å; A23-R34 WeakPolarHBondContact O-CA 3.43Å; V24-R34 HydrophobicContact CG1-CB 4.41Å; V24-R34 HydrophobicContact CG1-CG 4.23Å; R34-D36 IonicContact CZ-OD2 2.64Å; R34-D36 IonicContact NH2-OD2 3.81Å; R34-D36 PolarHBondContact NH2-OD2 3.08Å; R34-T44 CarbonylContact O-C 3.45Å; R34-T44 WeakPolarHBondContact O-CA 3.02Å; R34-E45 PolarHBondContact N-O 3Å; R34-E45 PolarHBondContact O-N 2.68Å; R34-R47 HydrophobicContact CB-CG 4.03Å
35F98.9Very high98.4Very high4 Ų443.6 Ų43.62%0.01824%0.239CC..EExtended strand (participates in β ladder)trans-130.1143.1162.8176.2-82.6000109.4F21 I22 A23 P42 M66 K67F21-F35 AromaticContact CD1-CD1 3.82Å; F21-F35 HydrophobicContact CD1-CD1 3.82Å; F21-F35 AromaticContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CD1-CE1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 4.16Å; F21-F35 HydrophobicContact CE1-CE1 4.48Å; I22-F35 WeakPolarHBondContact CA-O 3.45Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 2.99Å; A23-F35 PolarHBondContact O-N 2.87Å; F35-P42 HydrophobicContact CE2-CB 3.83Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; F35-M66 HydrophobicContact CB-CB 4.02Å; F35-M66 HydrophobicContact CB-CG 3.73Å; F35-M66 HydrophobicContact CD1-CB 3.82Å; F35-M66 HydrophobicContact CD1-CG 4.42Å; F35-M66 HydrophobicContact CD2-CB 3.43Å; F35-M66 VanDerWaalsContact CD2-CB 3.43Å; F35-M66 HydrophobicContact CD2-CG 3.94Å; F35-M66 HydrophobicContact CE1-CB 4.11Å; F35-M66 HydrophobicContact CE2-CB 3.76Å; F35-M66 HydrophobicContact CG-CB 3.48Å; F35-M66 VanDerWaalsContact CG-CB 3.48Å; F35-M66 HydrophobicContact CG-CG 3.79Å; F35-M66 HydrophobicContact CZ-CB 4.08Å; F35-K67 HydrophobicContact CE2-CG 4.1Å; F35-K67 HydrophobicContact CZ-CG 3.96Å
36D98.8Very high98.4Very high13 Ų1345.9 Ų45.97%0.0725%0.254CS..EExtended strand (participates in β ladder)trans-141.1119.5177.4-164.8-24.7000109.7R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3Å; R20-D36 IonicContact CZ-OD2 2.63Å; R20-D36 IonicContact NE-OD1 2.99Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.02Å; R20-D36 IonicContact NH2-OD1 2.62Å; R20-D36 PolarHBondContact NH2-OD1 2.02Å; R20-D36 IonicContact NH2-OD2 3.38Å; R20-D36 PolarHBondContact NH2-OD2 2.61Å; R34-D36 IonicContact CZ-OD2 2.64Å; R34-D36 IonicContact NH2-OD2 3.81Å; R34-D36 PolarHBondContact NH2-OD2 3.08Å; D36-D38 PolarHBondContact O-N 2.84Å; D36-D38 PolarHBondContact OD1-N 2.8Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å; D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.4Å; D36-A39 PolarHBondContact O-N 3.34Å
37S98.6Very high98.4Very high34 Ų3448.1 Ų48.124%0.23826%0.262CS..THydrogen-bonded Turntrans-66.1-20.5-178.869.40000113.4R20 F21 P42R20-S37 WeakPolarHBondContact CA-OG 3.46Å; F21-S37 PolarHBondContact N-OG 3.34Å; F21-S37 PolarHBondContact O-N 2.96Å; S37-P42 WeakPolarHBondContact O-CG 3.46Å
38D98.2Very high98.3Very high66 Ų6648.4 Ų48.435%0.35327%0.265SS..THydrogen-bonded Turntrans-88.2-3.6179.6-77.27.5000113.2R13 R20 D36R13-D38 IonicContact CZ-OD1 3.58Å; R13-D38 IonicContact CZ-OD2 3.5Å; R13-D38 IonicContact NH1-OD1 3.77Å; R13-D38 IonicContact NH1-OD2 3.38Å; R13-D38 PolarHBondContact NH1-OD2 3.42Å; R13-D38 IonicContact NH2-OD1 3.51Å; R13-D38 PolarHBondContact NH2-OD1 3.12Å; R13-D38 IonicContact NH2-OD2 2.79Å; R13-D38 PolarHBondContact NH2-OD2 3.49Å; R20-D38 WeakPolarHBondContact CD-OD2 3.43Å; R20-D38 HydrophobicContact CG-CB 4.37Å; R20-D38 IonicContact CZ-OD2 2.78Å; R20-D38 IonicContact NE-OD2 3.13Å; R20-D38 PolarHBondContact NE-OD2 2.66Å; D36-D38 PolarHBondContact O-N 2.84Å; D36-D38 PolarHBondContact OD1-N 2.8Å; D36-D38 VanDerWaalsContact OD1-N 3.14Å
39A97.6Very high98.3Very high34 Ų3452.1 Ų52.128%0.28129%0.29SS..SBendtrans-62.7149.7172.600000110.7D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.49Å; D36-A39 WeakPolarHBondContact O-CB 3.4Å; D36-A39 PolarHBondContact O-N 3.34Å; A39-S41 PolarHBondContact O-N 3.36Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.37Å
40A97.5Very high98.3Very high117 Ų11750 Ų5097%0.96728%0.277SS*.SBendtrans-58.5-33.5-179.500000113
41S97.4Very high98.3Very high73 Ų7349.2 Ų49.251%0.5127%0.273SS..SBendtrans-133.787.7170.9166.20000108.9A39 R43A39-S41 PolarHBondContact O-N 3.36Å; S41-R43 PolarHBondContact O-N 2.82Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.9Very high98.2Very high31 Ų3152.6 Ų52.620%0.20129%0.289CS..  trans-60116.2-175-25.536000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE2-CB 3.83Å; F35-P42 HydrophobicContact CZ-CB 3.67Å; S37-P42 WeakPolarHBondContact O-CG 3.46Å; A39-P42 WeakPolarHBondContact O-CD 3.2Å; A39-P42 VanDerWaalsContact O-CG 3.3Å; A39-P42 WeakPolarHBondContact O-CG 3.37Å; P42-K67 WeakPolarHBondContact O-CE 3.38Å; P42-K67 PolarHBondContact O-NZ 3.14Å
43R98.4Very high98.1Very high140 Ų14058.2 Ų58.253%0.52832%0.315SS..  trans-142.7157.3176.5-67.2-170.9176.8-145.3-2.9109.5S41 T63S41-R43 PolarHBondContact O-N 2.82Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.2Å
44T98.6Very high98.1Very high10 Ų1058.7 Ų58.76%0.06132%0.317CS..  trans-74.7125.6167.4-53.80000107.7V33 R34 W59 E62 T63 M66V33-T44 HydrophobicContact CB-CG2 3.88Å; V33-T44 HydrophobicContact CG1-CG2 3.98Å; R34-T44 CarbonylContact O-C 3.45Å; R34-T44 WeakPolarHBondContact O-CA 3.02Å; T44-W59 HydrophobicContact CG2-CE3 4.34Å; T44-W59 HydrophobicContact CG2-CZ3 4.05Å; T44-W59 VanDerWaalsContact O-CE3 3.32Å; T44-E62 HydrophobicContact CG2-CB 4.14Å; T44-T63 PolarHBondContact N-OG1 3.34Å; T44-T63 PolarHBondContact OG1-N 2.83Å; T44-M66 WeakPolarHBondContact OG1-CG 3.47Å
45E98.5Very high98Very high73 Ų7356 Ų5634%0.34132%0.316SS..EExtended strand (participates in β ladder)trans-115.6141.4-173.3-64.3173.7159.300110.6V33 R34 R47V33-E45 WeakPolarHBondContact CA-O 3.5Å; R34-E45 PolarHBondContact N-O 3Å; R34-E45 PolarHBondContact O-N 2.68Å; E45-R47 IonicContact OE2-CZ 3.42Å; E45-R47 IonicContact OE2-NH2 2.66Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
46P98.6Very high98Very high49 Ų4959.8 Ų59.832%0.31834%0.341SS..EExtended strand (participates in β ladder)trans-67144.3174.629-34.8000111.4I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.61Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.14Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.42Å
47R98.4Very high98Very high115 Ų11566.3 Ų66.343%0.43437%0.371SS..  trans-130-0.2175.3-60.5-63.7174.1-158.53.6113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.15Å; Q31-R47 HydrophobicContact CG-CG 4.4Å; F32-R47 PolarHBondContact O-N 2.63Å; R34-R47 HydrophobicContact CB-CG 4.03Å; E45-R47 IonicContact OE2-CZ 3.42Å; E45-R47 IonicContact OE2-NH2 2.66Å; E45-R47 PolarHBondContact OE2-NH2 2.96Å
48A97.7Very high98Very high6 Ų665.7 Ų65.75%0.0536%0.364CS..SBendtrans-138.3145.2173.300000110.4T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.45Å; F32-A48 HydrophobicContact CB-CB 4.09Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.45Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 3.38Å; A48-I51 VanDerWaalsContact O-CG2 3.26Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.73Å
49P97.8Very high98Very high105 Ų10564.5 Ų64.568%0.68235%0.354SS*.G310 helixtrans-59.5-36.8-175.6-26.635000114.4I51 E52P49-I51 PolarHBondContact O-N 2.85Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 2.8Å; P49-E52 VanDerWaalsContact O-N 3.16Å
50W97.8Very high98Very high18 Ų1866.8 Ų66.87%0.06836%0.362CS..G310 helixtrans-71.3-12.1-174.352.4-104.4000114.7V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.47Å; V27-W50 HydrophobicContact CG2-CH2 3.93Å; V27-W50 HydrophobicContact CG2-CZ2 4.45Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.36Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.01Å; F32-W50 AromaticContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CH2 3.84Å; F32-W50 HydrophobicContact CD2-CZ3 4.12Å; F32-W50 AromaticContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CH2 3.42Å; F32-W50 VanDerWaalsContact CG-CH2 3.42Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.3Å; A48-W50 HydrophobicContact CB-CD2 4.24Å; A48-W50 HydrophobicContact CB-CG 4.45Å; A48-W50 HydrophobicContact CB-CZ2 3.99Å; A48-W50 PolarHBondContact O-N 3.38Å; W50-Q53 WeakPolarHBondContact O-CG 3.38Å; W50-Y170 HydrophobicContact CE3-CD1 4.34Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.47Å; W50-Y170 HydrophobicContact CH2-CG 4.15Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 HydrophobicContact CZ3-CE1 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.59Å; W50-Y170 HydrophobicContact CZ3-CG 3.59Å; W50-N173 HydrophobicContact CB-CB 4.43Å; W50-L178 HydrophobicContact CD2-CD1 4.34Å; W50-L178 HydrophobicContact CH2-CD1 4.33Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.15Å; W50-L178 HydrophobicContact CZ2-CG 4.4Å
51I98.3Very high98.1Very high0 Ų062.5 Ų62.50%033%0.329CS..G310 helixtrans-91.3-18.1173.9-159.670.8000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CD1 3.95Å; F32-I51 HydrophobicContact CD2-CG1 4.02Å; F32-I51 HydrophobicContact CE2-CD1 4.31Å; V33-I51 HydrophobicContact CG1-CG1 4.46Å; P46-I51 HydrophobicContact CB-CG2 3.61Å; A48-I51 VanDerWaalsContact O-CG2 3.26Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.73Å; P49-I51 PolarHBondContact O-N 2.85Å; I51-Q53 PolarHBondContact O-N 2.88Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; I51-E54 HydrophobicContact CD1-CG 3.74Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.87Å; I51-Y58 HydrophobicContact CD1-CE1 4.32Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; I51-W59 HydrophobicContact CG1-CH2 3.92Å; I51-W59 HydrophobicContact CG1-CZ2 4.12Å; I51-W59 HydrophobicContact CG2-CH2 3.83Å; I51-W59 HydrophobicContact CG2-CZ2 4.1Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å
52E97.5Very high98.1Very high126 Ų12660.9 Ų60.959%0.58931%0.314SS*.THydrogen-bonded Turntrans-64.3-21.9-176.6-65.2-179.6-173.600112.9P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.14Å; P49-E52 WeakPolarHBondContact O-CB 3.35Å; P49-E52 PolarHBondContact O-N 2.8Å; P49-E52 VanDerWaalsContact O-N 3.16Å; E52-E54 PolarHBondContact O-N 3.41Å
53Q96.9Very high98.1Very high117 Ų11760 Ų6055%0.54731%0.307SS..THydrogen-bonded Turntrans-72.9-12.1175.467.517724.200114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.38Å; I51-Q53 PolarHBondContact O-N 2.88Å; I51-Q53 VanDerWaalsContact O-N 3.14Å; Q53-N173 PolarHBondContact NE2-ND2 3.03Å; Q53-N173 PolarHBondContact NE2-OD1 2.9Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.11Å
54E98.1Very high98.2Very high15 Ų1561.8 Ų61.87%0.0731%0.314CS..SBendtrans-67.1138.1176-62.7-59.8163.400110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.74Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 WeakPolarHBondContact O-CB 3.45Å; I51-E54 WeakPolarHBondContact O-CG 3.34Å; I51-E54 PolarHBondContact O-N 2.87Å; E52-E54 PolarHBondContact O-N 3.41Å; E54-Y58 HydrophobicContact CB-CD1 3.69Å; E54-Y58 HydrophobicContact CB-CD2 4.39Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.74Å; E54-Y58 HydrophobicContact CG-CD1 4.21Å; E54-Y58 HydrophobicContact CG-CD2 4.37Å; E54-Y58 HydrophobicContact CG-CE1 4.41Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 2.98Å; E54-R169 IonicContact OE1-CZ 3.8Å; E54-R169 IonicContact OE1-NE 3.11Å; E54-R169 PolarHBondContact OE1-NE 2.99Å; E54-R169 IonicContact OE1-NH2 3.61Å; E54-R169 PolarHBondContact OE1-NH2 2.8Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 IonicContact OE2-NE 3.3Å; E54-R169 PolarHBondContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 2.77Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å
55G97.7Very high98.1Very high31 Ų3164.7 Ų64.732%0.3233%0.329SS..  trans-69.9169.4-174.500000114.3E57 Y58 W59G55-E57 PolarHBondContact O-N 2.63Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.43Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.13Å
56P97.9Very high98.1Very high83 Ų8361.4 Ų61.454%0.53931%0.314SS..Hα-helixtrans-58.1-31.5-179.524.1-33000113.2Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.12Å; P56-W59 PolarHBondContact O-N 3.16Å; P56-D60 WeakPolarHBondContact O-CB 3.49Å; P56-D60 PolarHBondContact O-N 3.42Å
57E98.1Very high98.1Very high149 Ų14963.8 Ų63.870%0.69632%0.319SS*.Hα-helixtrans-62.6-36.3178.4-61.877.6-170.300112.4G55 G61G55-E57 PolarHBondContact O-N 2.63Å; E57-G61 PolarHBondContact O-N 3.02Å
58Y98.3Very high98.1Very high22 Ų2261 Ų619%0.08632%0.32CS..Hα-helixtrans-63.2-52.7174.3173.6-90.9000110.2I51 E54 G55 P56 D60 G61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.32Å; I51-Y58 HydrophobicContact CG1-CE1 4.23Å; E54-Y58 HydrophobicContact CB-CD1 3.69Å; E54-Y58 HydrophobicContact CB-CD2 4.39Å; E54-Y58 HydrophobicContact CB-CE1 4.32Å; E54-Y58 HydrophobicContact CB-CG 3.74Å; E54-Y58 HydrophobicContact CG-CD1 4.21Å; E54-Y58 HydrophobicContact CG-CD2 4.37Å; E54-Y58 HydrophobicContact CG-CE1 4.41Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.38Å; G55-Y58 PolarHBondContact O-N 3.43Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.12Å; Y58-D60 PolarHBondContact O-N 3.35Å; Y58-G61 PolarHBondContact O-N 2.87Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.43Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 4.1Å; Y58-E62 WeakPolarHBondContact O-CB 3.49Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 2.8Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.12Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å
59W98.6Very high98.2Very high41 Ų4161.4 Ų61.416%0.15532%0.323CS..Hα-helixtrans-64.3-40.5-177.1-65112.3000112.9V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.05Å; V33-W59 HydrophobicContact CG1-CZ3 3.9Å; T44-W59 HydrophobicContact CG2-CE3 4.34Å; T44-W59 HydrophobicContact CG2-CZ3 4.05Å; T44-W59 VanDerWaalsContact O-CE3 3.32Å; P46-W59 HydrophobicContact CB-CH2 3.67Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.28Å; P46-W59 HydrophobicContact CG-CZ2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.92Å; I51-W59 HydrophobicContact CG1-CZ2 4.12Å; I51-W59 HydrophobicContact CG2-CH2 3.83Å; I51-W59 HydrophobicContact CG2-CZ2 4.1Å; I51-W59 WeakPolarHBondContact O-CZ2 3.49Å; E54-W59 PolarHBondContact O-NE1 2.98Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; G55-W59 PolarHBondContact O-N 3.13Å; P56-W59 PolarHBondContact O-N 3.16Å; W59-T63 WeakPolarHBondContact O-CB 3.2Å; W59-T63 PolarHBondContact O-N 2.99Å; W59-T63 PolarHBondContact O-OG1 3.29Å
60D98.5Very high98.2Very high81 Ų8157.2 Ų57.243%0.43330%0.297SS..Hα-helixtrans-69.7-36.2176.6-76.9-17.3000112P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.49Å; P56-D60 PolarHBondContact O-N 3.42Å; Y58-D60 PolarHBondContact O-N 3.35Å; D60-R64 WeakPolarHBondContact O-CB 3.3Å; D60-R64 PolarHBondContact O-N 3.22Å; D60-R64 VanDerWaalsContact O-N 3.09Å
61G98.4Very high98.2Very high27 Ų2761.6 Ų61.628%0.27832%0.319SS..Hα-helixtrans-64.1-55.317400000111.9E57 Y58 T63 R64 N65E57-G61 PolarHBondContact O-N 3.02Å; Y58-G61 PolarHBondContact O-N 2.87Å; G61-T63 VanDerWaalsContact C-N 3.33Å; G61-T63 PolarHBondContact O-N 2.96Å; G61-R64 WeakPolarHBondContact O-CB 3.27Å; G61-R64 PolarHBondContact O-N 3.16Å; G61-R64 VanDerWaalsContact O-N 3.16Å; G61-N65 PolarHBondContact O-N 3.15Å
62E98.4Very high98.2Very high40 Ų4065.2 Ų65.219%0.18734%0.34CS..Hα-helixtrans-60.9-42.3179-73.5-57.8107.500111.5T44 Y58 R64 N65 M66T44-E62 HydrophobicContact CG2-CB 4.14Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.43Å; Y58-E62 HydrophobicContact CE1-CG 4.02Å; Y58-E62 HydrophobicContact CE2-CG 4.1Å; Y58-E62 WeakPolarHBondContact O-CB 3.49Å; Y58-E62 WeakPolarHBondContact O-CG 3.45Å; Y58-E62 PolarHBondContact O-N 2.8Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.96Å; E62-N65 WeakPolarHBondContact O-CB 3.48Å; E62-N65 PolarHBondContact O-N 2.91Å; E62-M66 WeakPolarHBondContact O-CG 3.35Å; E62-M66 PolarHBondContact O-N 3.14Å
63T98.7Very high98.3Very high11 Ų1159.8 Ų59.87%0.06732%0.315CS..Hα-helixtrans-61.1-42.7176.4-66.20000111.7R43 T44 W59 G61 N65 M66 K67R43-T63 HydrophobicContact CB-CG2 4.35Å; R43-T63 HydrophobicContact CG-CG2 4.2Å; T44-T63 PolarHBondContact N-OG1 3.34Å; T44-T63 PolarHBondContact OG1-N 2.83Å; W59-T63 WeakPolarHBondContact O-CB 3.2Å; W59-T63 PolarHBondContact O-N 2.99Å; W59-T63 PolarHBondContact O-OG1 3.29Å; G61-T63 VanDerWaalsContact C-N 3.33Å; G61-T63 PolarHBondContact O-N 2.96Å; T63-N65 VanDerWaalsContact C-N 3.34Å; T63-M66 PolarHBondContact O-N 2.7Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.27Å; T63-K67 PolarHBondContact O-N 3.21Å
64R98.6Very high98.3Very high179 Ų17957 Ų5768%0.67530%0.299SS*.Hα-helixtrans-62.2-44.4175.4-114.2-177.8-64.5160.8-0.5111.1D60 G61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.3Å; D60-R64 PolarHBondContact O-N 3.22Å; D60-R64 VanDerWaalsContact O-N 3.09Å; G61-R64 WeakPolarHBondContact O-CB 3.27Å; G61-R64 PolarHBondContact O-N 3.16Å; G61-R64 VanDerWaalsContact O-N 3.16Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 2.96Å; R64-K67 PolarHBondContact O-N 2.87Å; R64-A68 WeakPolarHBondContact O-CB 3.39Å; R64-A68 PolarHBondContact O-N 3.36Å
65N98.1Very high98.3Very high70 Ų7061.8 Ų61.837%0.37432%0.322SS..Hα-helixtrans-61.8-43.2179.3-171.536.9000111.9G61 E62 T63 A68 S69G61-N65 PolarHBondContact O-N 3.15Å; E62-N65 WeakPolarHBondContact O-CB 3.48Å; E62-N65 PolarHBondContact O-N 2.91Å; T63-N65 VanDerWaalsContact C-N 3.34Å; N65-A68 PolarHBondContact O-N 2.68Å; N65-S69 WeakPolarHBondContact O-CB 3.34Å; N65-S69 PolarHBondContact O-N 3.4Å; N65-S69 PolarHBondContact O-OG 3.04Å
66M98.5Very high98.4Very high4 Ų463 Ų632%0.0232%0.32CS..Hα-helixtrans-65.8-40176.2-66.4-50.2110.600112.4Y8 F21 A23 F35 T44 E62 T63 S69 A70Y8-M66 HydrophobicContact CE1-CE 4.35Å; Y8-M66 HydrophobicContact CE1-SD 3.98Å; Y8-M66 WeakPolarHBondContact OH-CE 3.37Å; F21-M66 HydrophobicContact CE1-SD 4.31Å; A23-M66 HydrophobicContact CB-SD 3.54Å; A23-M66 VanDerWaalsContact CB-SD 3.54Å; F35-M66 HydrophobicContact CB-CB 4.02Å; F35-M66 HydrophobicContact CB-CG 3.73Å; F35-M66 HydrophobicContact CD1-CB 3.82Å; F35-M66 HydrophobicContact CD1-CG 4.42Å; F35-M66 HydrophobicContact CD2-CB 3.43Å; F35-M66 VanDerWaalsContact CD2-CB 3.43Å; F35-M66 HydrophobicContact CD2-CG 3.94Å; F35-M66 HydrophobicContact CE1-CB 4.11Å; F35-M66 HydrophobicContact CE2-CB 3.76Å; F35-M66 HydrophobicContact CG-CB 3.48Å; F35-M66 VanDerWaalsContact CG-CB 3.48Å; F35-M66 HydrophobicContact CG-CG 3.79Å; F35-M66 HydrophobicContact CZ-CB 4.08Å; T44-M66 WeakPolarHBondContact OG1-CG 3.47Å; E62-M66 WeakPolarHBondContact O-CG 3.35Å; E62-M66 PolarHBondContact O-N 3.14Å; T63-M66 PolarHBondContact O-N 2.7Å; M66-S69 PolarHBondContact O-N 3.48Å; M66-A70 WeakPolarHBondContact O-CB 3.36Å; M66-A70 PolarHBondContact O-N 3.36Å
67K98.6Very high98.4Very high100 Ų10059.2 Ų59.244%0.43530%0.296SS..Hα-helixtrans-64.5-41.5175.2-74.7178.9-180-179.90112.3F35 P42 T63 R64 A70 Q71F35-K67 HydrophobicContact CE2-CG 4.1Å; F35-K67 HydrophobicContact CZ-CG 3.96Å; P42-K67 WeakPolarHBondContact O-CE 3.38Å; P42-K67 PolarHBondContact O-NZ 3.14Å; T63-K67 HydrophobicContact CG2-CD 4.22Å; T63-K67 WeakPolarHBondContact O-CG 3.27Å; T63-K67 PolarHBondContact O-N 3.21Å; R64-K67 PolarHBondContact O-N 2.87Å; K67-A70 PolarHBondContact O-N 2.97Å; K67-Q71 PolarHBondContact O-N 2.94Å
68A98.6Very high98.4Very high55 Ų5557.7 Ų57.746%0.45528%0.284SS..Hα-helixtrans-63.5-45.9174.200000110.9R64 N65 A70 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.39Å; R64-A68 PolarHBondContact O-N 3.36Å; N65-A68 PolarHBondContact O-N 2.68Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 2.8Å; A68-Q71 PolarHBondContact O-N 3.18Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; A68-T72 PolarHBondContact O-N 3.25Å; A68-T72 PolarHBondContact O-OG1 2.82Å
69S98.4Very high98.4Very high16 Ų1658 Ų5811%0.11229%0.287CS..Hα-helixtrans-57-45.6176.2-63.50000111.6N65 M66 Q71 T72 Y73N65-S69 WeakPolarHBondContact O-CB 3.34Å; N65-S69 PolarHBondContact O-N 3.4Å; N65-S69 PolarHBondContact O-OG 3.04Å; M66-S69 PolarHBondContact O-N 3.48Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 3.2Å; S69-T72 WeakPolarHBondContact O-CB 3.29Å; S69-T72 PolarHBondContact O-N 3.27Å; S69-T72 VanDerWaalsContact O-N 3.11Å; S69-Y73 WeakPolarHBondContact O-CD2 3.49Å; S69-Y73 PolarHBondContact O-N 3.11Å
70A98.4Very high98.3Very high16 Ų1656.4 Ų56.413%0.13228%0.282CS..Hα-helixtrans-56.2-4017700000112.8F21 M66 K67 A68 R74F21-A70 HydrophobicContact CB-CB 3.68Å; F21-A70 HydrophobicContact CD1-CB 3.78Å; F21-A70 HydrophobicContact CD2-CB 4.43Å; F21-A70 HydrophobicContact CG-CB 3.71Å; M66-A70 WeakPolarHBondContact O-CB 3.36Å; M66-A70 PolarHBondContact O-N 3.36Å; K67-A70 PolarHBondContact O-N 2.97Å; A68-A70 VanDerWaalsContact C-N 3.34Å; A68-A70 PolarHBondContact O-N 2.8Å; A70-R74 WeakPolarHBondContact O-CB 3.47Å; A70-R74 PolarHBondContact O-N 2.88Å
71Q98.4Very high98.3Very high111 Ų11154 Ų5452%0.51927%0.269SS..Hα-helixtrans-68.8-43.4175.5-63-54.9-38.600112K67 A68 S69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.94Å; A68-Q71 PolarHBondContact O-N 3.18Å; A68-Q71 VanDerWaalsContact O-N 3.12Å; S69-Q71 VanDerWaalsContact C-N 3.27Å; S69-Q71 PolarHBondContact O-N 3.2Å; Q71-Y73 VanDerWaalsContact C-N 3.35Å; Q71-Y73 PolarHBondContact O-N 3.05Å; Q71-R74 WeakPolarHBondContact O-CB 3.36Å; Q71-R74 PolarHBondContact O-N 2.96Å; Q71-E75 PolarHBondContact O-N 2.82Å
72T98.4Very high98.3Very high75 Ų7560.1 Ų60.146%0.4628%0.284SS..Hα-helixtrans-58-46.3175.2-59.60000111.5A68 S69 R74 E75 N76A68-T72 PolarHBondContact O-N 3.25Å; A68-T72 PolarHBondContact O-OG1 2.82Å; S69-T72 WeakPolarHBondContact O-CB 3.29Å; S69-T72 PolarHBondContact O-N 3.27Å; S69-T72 VanDerWaalsContact O-N 3.11Å; T72-R74 PolarHBondContact O-N 2.98Å; T72-E75 PolarHBondContact O-N 3.25Å; T72-N76 PolarHBondContact O-N 3.45Å; T72-N76 PolarHBondContact O-ND2 2.98Å; T72-N76 PolarHBondContact O-OD1 3.02Å
73Y98Very high98.3Very high12 Ų1260.4 Ų60.45%0.04728%0.284CS..Hα-helixtrans-69.1-32.3179.8-82.6-76.6000113.6Y8 A10 F21 S69 Q71 E75 N76 L77 I94 R96Y8-Y73 AromaticContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CD2-CE2 3.72Å; Y8-Y73 HydrophobicContact CE2-CE2 4.45Å; A10-Y73 HydrophobicContact CB-CD1 4.16Å; A10-Y73 HydrophobicContact CB-CG 4.05Å; F21-Y73 HydrophobicContact CD2-CD2 4.1Å; F21-Y73 HydrophobicContact CD2-CG 4.36Å; F21-Y73 AromaticContact CE2-CD2 3.46Å; F21-Y73 HydrophobicContact CE2-CD2 3.46Å; F21-Y73 VanDerWaalsContact CE2-CD2 3.46Å; F21-Y73 AromaticContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CE2 3.99Å; F21-Y73 HydrophobicContact CE2-CG 4.09Å; F21-Y73 HydrophobicContact CZ-CD2 4.32Å; S69-Y73 WeakPolarHBondContact O-CD2 3.49Å; S69-Y73 PolarHBondContact O-N 3.11Å; Q71-Y73 VanDerWaalsContact C-N 3.35Å; Q71-Y73 PolarHBondContact O-N 3.05Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 2.81Å; Y73-L77 WeakPolarHBondContact O-CG 3.41Å; Y73-L77 PolarHBondContact O-N 3.3Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CG2 3.56Å; Y73-I94 HydrophobicContact CE1-CG2 3.48Å; Y73-I94 VanDerWaalsContact CE1-CG2 3.48Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.3Å; Y73-R96 WeakPolarHBondContact OH-CD 3.19Å
74R98.1Very high98.2Very high59 Ų5962.9 Ų62.922%0.22329%0.292CS..Hα-helixtrans-61.4-43.2170.8175.3-175.9179.9-161.40.5111.4E18 P19 A70 Q71 T72 R78E18-R74 VanDerWaalsContact CD-NE 3.32Å; E18-R74 IonicContact OE1-CZ 3.92Å; E18-R74 IonicContact OE1-NE 2.72Å; E18-R74 IonicContact OE1-NH2 2.73Å; E18-R74 PolarHBondContact OE1-NH2 2.98Å; E18-R74 IonicContact OE2-CZ 3.5Å; E18-R74 IonicContact OE2-NE 3.89Å; E18-R74 PolarHBondContact OE2-NE 2.89Å; E18-R74 IonicContact OE2-NH2 3.83Å; E18-R74 PolarHBondContact OE2-NH2 3.47Å; P19-R74 HydrophobicContact CG-CB 4.46Å; P19-R74 HydrophobicContact CG-CG 4.16Å; A70-R74 WeakPolarHBondContact O-CB 3.47Å; A70-R74 PolarHBondContact O-N 2.88Å; Q71-R74 WeakPolarHBondContact O-CB 3.36Å; Q71-R74 PolarHBondContact O-N 2.96Å; T72-R74 PolarHBondContact O-N 2.98Å; R74-R78 VanDerWaalsContact CZ-NH2 3.34Å; R74-R78 VanDerWaalsContact NE-NH2 3.1Å; R74-R78 PolarHBondContact O-N 3.46Å
75E98.3Very high98.2Very high116 Ų11661.6 Ų61.654%0.54230%0.299SS..Hα-helixtrans-67.2-42.4174.4-174.2171.4-176.600111.7Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.82Å; T72-E75 PolarHBondContact O-N 3.25Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.32Å; E75-R78 WeakPolarHBondContact O-CA 3.49Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 2.78Å; E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.28Å; E75-I79 PolarHBondContact O-N 2.94Å
76N98.4Very high98.1Very high55 Ų5561.3 Ų61.329%0.29430%0.295SS..Hα-helixtrans-59.8-38.1177.7-69-16.3000112.4T72 Y73 R78 I79 A80 I94T72-N76 PolarHBondContact O-N 3.45Å; T72-N76 PolarHBondContact O-ND2 2.98Å; T72-N76 PolarHBondContact O-OD1 3.02Å; Y73-N76 PolarHBondContact O-N 2.81Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.65Å; N76-I79 PolarHBondContact O-N 3.22Å; N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.4Å; N76-I94 HydrophobicContact CB-CD1 3.67Å
77L98.5Very high98Very high5 Ų565.1 Ų65.13%0.02632%0.322CS..Hα-helixtrans-59-43173.1-78.1163.2000111.5A10 P19 Y73 E75 I79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.69Å; Y73-L77 WeakPolarHBondContact O-CG 3.41Å; Y73-L77 PolarHBondContact O-N 3.3Å; E75-L77 VanDerWaalsContact C-N 3.3Å; E75-L77 PolarHBondContact O-N 3.32Å; L77-I79 VanDerWaalsContact C-N 3.35Å; L77-I79 PolarHBondContact O-N 3.01Å; L77-A80 PolarHBondContact O-N 3.24Å; L77-L81 WeakPolarHBondContact O-CG 3.13Å; L77-L81 PolarHBondContact O-N 2.92Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.89Å; L77-I94 HydrophobicContact CG-CG1 4.23Å; L77-Y117 HydrophobicContact CD2-CE2 4.39Å
78R97.9Very high97.8Very high117 Ų11768.3 Ų68.344%0.44234%0.338SS..Hα-helixtrans-67.1-35.6176.2-62.8171.5179.7158-2.2112.5R74 E75 N76 R82R74-R78 VanDerWaalsContact CZ-NH2 3.34Å; R74-R78 VanDerWaalsContact NE-NH2 3.1Å; R74-R78 PolarHBondContact O-N 3.46Å; E75-R78 WeakPolarHBondContact O-CA 3.49Å; E75-R78 WeakPolarHBondContact O-CB 3.43Å; E75-R78 PolarHBondContact O-N 2.78Å; N76-R78 VanDerWaalsContact C-N 3.32Å; N76-R78 PolarHBondContact O-N 2.65Å; R78-R82 PolarHBondContact O-N 3.13Å
79I98.1Very high97.6Very high29 Ų2969.5 Ų69.515%0.14935%0.348CS..Hα-helixtrans-66.2-45.8175.2-69.4165.5000110.2E75 N76 L77 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 4.02Å; E75-I79 HydrophobicContact CG-CG1 4.47Å; E75-I79 WeakPolarHBondContact O-CG1 3.28Å; E75-I79 PolarHBondContact O-N 2.94Å; N76-I79 PolarHBondContact O-N 3.22Å; L77-I79 VanDerWaalsContact C-N 3.35Å; L77-I79 PolarHBondContact O-N 3.01Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.34Å; I79-R82 VanDerWaalsContact CG1-NH2 3.26Å; I79-R82 WeakPolarHBondContact O-CB 3.2Å; I79-R82 PolarHBondContact O-N 2.81Å; 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 3.73Å; I79-Y83 HydrophobicContact CG2-CE2 3.45Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.45Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.18Å
80A97.9Very high97.4Very high7 Ų770 Ų706%0.05836%0.356CS..Hα-helixtrans-60.2-44-179.600000111.5N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.5Å; N76-A80 PolarHBondContact O-N 3.4Å; L77-A80 PolarHBondContact O-N 3.24Å; A80-R82 PolarHBondContact O-N 3.34Å; A80-Y83 PolarHBondContact O-N 3.02Å; A80-Y83 VanDerWaalsContact O-N 3.11Å; A80-Y84 VanDerWaalsContact O-CD2 3.32Å; A80-Y84 WeakPolarHBondContact O-CD2 3.22Å; A80-Y84 PolarHBondContact O-N 3.14Å; A80-Y117 HydrophobicContact CB-CD2 3.99Å; A80-Y117 HydrophobicContact CB-CE1 4.08Å; A80-Y117 HydrophobicContact CB-CE2 3.49Å; A80-Y117 VanDerWaalsContact CB-CE2 3.49Å; A80-Y117 HydrophobicContact CB-CG 4.45Å
81L97.8Very high97.3Very high30 Ų3072.9 Ų72.916%0.15738%0.375CS..Hα-helixtrans-51-44.7173.1-72.9177.1000112.2L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.13Å; L77-L81 PolarHBondContact O-N 2.92Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 VanDerWaalsContact C-N 3.35Å; I79-L81 PolarHBondContact O-N 3.34Å; L81-N85 WeakPolarHBondContact O-CA 3.37Å; L81-N85 PolarHBondContact O-N 3.11Å; L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.34Å; L81-E88 HydrophobicContact CD1-CG 4.47Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.26Å; L81-H92 WeakPolarHBondContact CD2-NE2 2.88Å
82R97.8Very high97.3Very high156 Ų15668.4 Ų68.459%0.58935%0.354SS*.Hα-helixtrans-69.4-42.9178.6-67.4-171.7-65.6-97.85.6112.6R78 I79 A80 Y84 N85R78-R82 PolarHBondContact O-N 3.13Å; I79-R82 VanDerWaalsContact CG1-NH2 3.26Å; I79-R82 WeakPolarHBondContact O-CB 3.2Å; I79-R82 PolarHBondContact O-N 2.81Å; I79-R82 VanDerWaalsContact O-N 3.09Å; A80-R82 PolarHBondContact O-N 3.34Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.82Å; R82-N85 PolarHBondContact O-N 2.94Å
83Y98Very high97.4Very high46 Ų4667.5 Ų67.518%0.1835%0.346CS..Hα-helixtrans-64.4-34.3-179.6-69.8-7.8000112.7I79 A80 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.18Å; I79-Y83 HydrophobicContact CG2-CD2 3.92Å; I79-Y83 HydrophobicContact CG2-CE1 3.73Å; I79-Y83 HydrophobicContact CG2-CE2 3.45Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.45Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 3.18Å; A80-Y83 PolarHBondContact O-N 3.02Å; A80-Y83 VanDerWaalsContact O-N 3.11Å; Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-A138 HydrophobicContact CG-CB 4.5Å; Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CE1-CB 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.2Å; Y83-I141 HydrophobicContact CE1-CG2 3.93Å; Y83-I141 HydrophobicContact CE2-CB 4.14Å; Y83-I141 HydrophobicContact CE2-CG2 4.18Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.3Å; Y83-K145 PolarHBondContact OH-NZ 3.36Å
84Y98.1Very high97.4Very high63 Ų6367.7 Ų67.725%0.24735%0.348CS..THydrogen-bonded Turntrans-97.34.5-179.9-68.9-71.6000114A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 VanDerWaalsContact O-CD2 3.32Å; A80-Y84 WeakPolarHBondContact O-CD2 3.22Å; A80-Y84 PolarHBondContact O-N 3.14Å; R82-Y84 VanDerWaalsContact C-N 3.27Å; R82-Y84 PolarHBondContact O-N 2.82Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; 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 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.3Å; Y84-Y117 HydrophobicContact CG-CE1 4.26Å; Y84-Y122 HydrophobicContact CE2-CD2 4.39Å; Y84-Y122 HydrophobicContact CE2-CE2 4.06Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.43Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.01Å; Y84-D136 PolarHBondContact OH-OD2 3.09Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å
85N97.3Very high97.4Very high152 Ų15268.7 Ų68.781%0.81336%0.355SS*.THydrogen-bonded Turntrans51.740.9-176.3-55.9-59.9000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.37Å; L81-N85 PolarHBondContact O-N 3.11Å; R82-N85 PolarHBondContact O-N 2.94Å
86Q97.5Very high97.4Very high64 Ų6465.7 Ų65.730%0.29934%0.339SS..  trans-91.3154.3-177.2-70.6170.1-35.200112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 3.34Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Q86-H92 PolarHBondContact NE2-CE1 2.89Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.32Å; Q86-Y117 PolarHBondContact OE1-OH 3.36Å
87S95.8Very high97.5Very high83 Ų8364 Ų6458%0.5833%0.329SS*.  trans-75.1146.1176.8171.60000112A89 G90S87-A89 PolarHBondContact O-N 3.34Å; S87-A89 PolarHBondContact OG-N 3.28Å; S87-A89 VanDerWaalsContact OG-N 3.16Å; S87-G90 PolarHBondContact O-N 3.08Å
88E93.7Very high97.5Very high167 Ų16764.6 Ų64.678%0.7833%0.331SS*.THydrogen-bonded Turntrans-68.3-11.9173.9-61.4-171.6172.200113.8P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.45Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; L81-E88 HydrophobicContact CD1-CG 4.47Å; E88-G90 VanDerWaalsContact C-N 3.3Å
89A94.3Very high97.5Very high81 Ų8159 Ų5967%0.66931%0.31SS*.THydrogen-bonded Turntrans-77.1-17.7177.900000113.1S87S87-A89 PolarHBondContact O-N 3.34Å; S87-A89 PolarHBondContact OG-N 3.28Å; S87-A89 VanDerWaalsContact OG-N 3.16Å
90G94.4Very high97.6Very high27 Ų2757.7 Ų57.728%0.27830%0.303SS..SBendtrans-77.5141.6-177.400000113.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.31Å; S87-G90 PolarHBondContact O-N 3.08Å; E88-G90 VanDerWaalsContact C-N 3.3Å; G90-H92 PolarHBondContact O-CD2 2.71Å
91S97.5Very high97.6Very high76 Ų7658.7 Ų58.753%0.53131%0.308SS..  trans-83.6129.2165.3-175.40000108.9S12S12-S91 PolarHBondContact O-OG 3.41Å
92H98.5Very high97.6Very high17 Ų1757.4 Ų57.48%0.07930%0.301CS..  trans-133.1152.9-175.6-65-76.9000110.7M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.42Å; S12-H92 PolarHBondContact N-O 2.83Å; S12-H92 PolarHBondContact OG-N 2.93Å; S12-H92 PolarHBondContact OG-O 2.94Å; L77-H92 HydrophobicContact CD2-CB 4.12Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.26Å; L81-H92 WeakPolarHBondContact CD2-NE2 2.88Å; Q86-H92 PolarHBondContact NE2-CE1 2.89Å; Q86-H92 PolarHBondContact OE1-CE1 2.88Å; G90-H92 PolarHBondContact O-CD2 2.71Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.49Å; H92-D118 WeakPolarHBondContact CA-OD1 3.08Å; H92-D118 WeakPolarHBondContact CB-OD1 3.48Å; H92-D118 IonicContact CE1-OD2 3.59Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.93Å; H92-D118 IonicContact ND1-OD1 2.7Å; H92-D118 PolarHBondContact ND1-OD1 3.24Å; H92-D118 IonicContact ND1-OD2 3.43Å; H92-D118 PolarHBondContact ND1-OD2 2.89Å
93I98.7Very high97.5Very high55 Ų5550.4 Ų50.428%0.28228%0.278SS..EExtended strand (participates in β ladder)trans-127.3129.7-175.6-58.9175.8000109.6T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.97Å; A10-I93 WeakPolarHBondContact O-CA 3.41Å; M11-I93 HydrophobicContact CB-CG1 4.29Å; M11-I93 HydrophobicContact CG-CD1 4.5Å; M11-I93 HydrophobicContact CG-CG1 3.99Å; M11-I93 HydrophobicContact SD-CD1 4.43Å; I93-Q95 HydrophobicContact CG2-CG 3.87Å; I93-Y117 CarbonylContact O-C 3.55Å; I93-Y117 WeakPolarHBondContact O-CA 3.42Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I93-D118 PolarHBondContact N-OD1 2.99Å; I93-D118 PolarHBondContact O-N 3.41Å
94I98.8Very high97.2Very high16 Ų1654.1 Ų54.18%0.08231%0.307CS..EExtended strand (participates in β ladder)trans-107.9132.8161.9-67.1173.3000108.3A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 3.05Å; A10-I94 PolarHBondContact O-N 3.16Å; Y73-I94 HydrophobicContact CD1-CB 4.14Å; Y73-I94 HydrophobicContact CD1-CG2 3.56Å; Y73-I94 HydrophobicContact CE1-CG2 3.48Å; Y73-I94 VanDerWaalsContact CE1-CG2 3.48Å; N76-I94 HydrophobicContact CB-CD1 3.67Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CB 4.48Å; L77-I94 HydrophobicContact CD2-CD1 3.96Å; L77-I94 HydrophobicContact CD2-CG1 3.81Å; L77-I94 HydrophobicContact CG-CD1 3.89Å; L77-I94 HydrophobicContact CG-CG1 4.23Å; I94-A116 WeakPolarHBondContact CA-O 3.17Å; I94-Y117 HydrophobicContact CD1-CD2 4.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.13Å
95Q98.8Very high96.9Very high81 Ų8156 Ų5638%0.37932%0.321SS..EExtended strand (participates in β ladder)trans-118.3147.8171.2-64.7169.8-86.500109.9Y8 T9 I93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.26Å; Y8-Q95 WeakPolarHBondContact O-CA 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.34Å; I93-Q95 HydrophobicContact CG2-CG 3.87Å; Q95-S115 CarbonylContact O-C 3.54Å; Q95-S115 WeakPolarHBondContact O-CA 3.42Å; Q95-S115 WeakPolarHBondContact O-CB 3.43Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.42Å; Q95-A116 PolarHBondContact O-N 2.83Å
96R98.8Very high96.6Very high52 Ų5249.7 Ų49.720%0.19629%0.292CS..EExtended strand (participates in β ladder)trans-136.3138.6167.9179.8179.8175.9-1683.8110F7 Y8 Y73 Y98 D113 Q114F7-R96 WeakPolarHBondContact CA-O 3.42Å; Y8-R96 PolarHBondContact N-O 2.86Å; Y8-R96 PolarHBondContact O-N 2.93Å; Y73-R96 HydrophobicContact CE1-CB 4.49Å; Y73-R96 WeakPolarHBondContact OH-CB 3.3Å; Y73-R96 WeakPolarHBondContact OH-CD 3.19Å; R96-Y98 HydrophobicContact CG-CD1 4.2Å; R96-D113 IonicContact CZ-OD1 2.93Å; R96-D113 IonicContact NE-OD1 3.57Å; R96-D113 PolarHBondContact NE-OD1 2.98Å; R96-D113 IonicContact NE-OD2 3.36Å; R96-D113 IonicContact NH2-OD1 2.92Å; R96-D113 PolarHBondContact NH2-OD1 2.81Å; R96-D113 IonicContact NH2-OD2 2.68Å; R96-Q114 CarbonylContact C-O 3.53Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; R96-Q114 WeakPolarHBondContact CG-O 3.5Å
97M98.8Very high96.5Very high20 Ų2054.9 Ų54.910%0.09931%0.309CS..EExtended strand (participates in β ladder)trans-122.8129.2167.6-175.3-77.2-67.200108.1R5 Y6 F7 H112 Q114R5-M97 HydrophobicContact CG-SD 4.49Å; R5-M97 PolarHBondContact NH1-SD 2.92Å; R5-M97 VanDerWaalsContact NH1-SD 3.38Å; Y6-M97 WeakPolarHBondContact O-CA 3.48Å; F7-M97 HydrophobicContact CD1-CB 4.01Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.16Å; F7-M97 HydrophobicContact CE1-CG 3.35Å; F7-M97 HydrophobicContact CZ-CG 4.05Å; M97-H112 HydrophobicContact CE-CB 3.91Å; M97-H112 HydrophobicContact SD-CB 4.11Å; M97-Q114 HydrophobicContact CB-CG 4.26Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.5Å; M97-Q114 PolarHBondContact O-N 3.42Å
98Y98.8Very high96.6Very high18 Ų1853.4 Ų53.47%0.07130%0.295CS..EExtended strand (participates in β ladder)trans-145.6158.8172.372.5-87.3000110.9R5 Y6 Y8 R96 H112 D113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.31Å; Y6-Y98 AromaticContact CD2-CE2 3.8Å; Y6-Y98 HydrophobicContact CD2-CE2 3.8Å; Y6-Y98 AromaticContact CD2-CZ 3.81Å; Y6-Y98 HydrophobicContact CG-CE1 4.31Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.84Å; Y6-Y98 PolarHBondContact N-O 2.8Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.16Å; Y8-Y98 HydrophobicContact CD2-CE1 4.26Å; Y8-Y98 HydrophobicContact CE1-CE1 4.18Å; Y8-Y98 AromaticContact CE2-CE1 3.61Å; Y8-Y98 HydrophobicContact CE2-CE1 3.61Å; Y8-Y98 AromaticContact CZ-CE1 3.57Å; Y8-Y98 PolarHBondContact OH-OH 2.89Å; R96-Y98 HydrophobicContact CG-CD1 4.2Å; Y98-H112 CarbonylContact C-O 3.51Å; Y98-H112 WeakPolarHBondContact CA-O 3.38Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.43Å; Y98-D113 VanDerWaalsContact CB-OD1 3.28Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.15Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å
99G98.7Very high96.7Very high0 Ų051.4 Ų51.40%029%0.289CS..EExtended strand (participates in β ladder)trans154.4-171.4179.600000113.7M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.49Å; G99-G111 CarbonylContact O-C 3.58Å; G99-H112 PolarHBondContact N-O 3.18Å; G99-H112 PolarHBondContact O-N 2.99Å; G99-L159 WeakPolarHBondContact O-CD2 3.25Å
100C98.8Very high96.9Very high0 Ų052.4 Ų52.40%028%0.275CS..EExtended strand (participates in β ladder)trans-132146.6-171.750.60000111.3S3 M4 L108 R110 C163S3-C100 WeakPolarHBondContact CA-O 3.41Å; M4-C100 PolarHBondContact N-O 3.08Å; M4-C100 PolarHBondContact O-N 3.16Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.38Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 2.75Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.39Å
101D98.6Very high97.1Very high29 Ų2951.2 Ų51.216%0.15526%0.263CS..EExtended strand (participates in β ladder)trans-110.9134172.2-55.9-28.3000109.1H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.54Å; H2-D101 WeakPolarHBondContact O-CA 3.43Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 3.66Å; R5-D101 IonicContact NE-OD1 3.82Å; R5-D101 PolarHBondContact NE-OD1 2.92Å; R5-D101 IonicContact NH2-OD1 3.68Å; R5-D101 PolarHBondContact NH2-OD1 2.82Å; R5-D101 IonicContact NH2-OD2 2.8Å; R5-D101 PolarHBondContact NH2-OD2 3.38Å; R5-D101 VanDerWaalsContact NH2-OD2 3.11Å; D101-L109 PolarHBondContact O-N 3.39Å; D101-R110 HydrophobicContact CB-CB 4.49Å; D101-R110 PolarHBondContact N-O 3.48Å; D101-R110 PolarHBondContact O-N 3.1Å; D101-H112 IonicContact OD1-NE2 3.97Å; D101-H112 IonicContact OD2-CD2 3.59Å; D101-H112 IonicContact OD2-CE1 3.36Å; D101-H112 IonicContact OD2-NE2 2.94Å; D101-H112 PolarHBondContact OD2-NE2 3.1Å
102L98.1Very high97.1Very high3 Ų348.5 Ų48.52%0.01624%0.242CC..EExtended strand (participates in β ladder)trans-107136.3175.2-55-177000111.1S1 H2 R107 V164 L167 R168S1-L102 VanDerWaalsContact CA-O 3.22Å; S1-L102 WeakPolarHBondContact CA-O 3.5Å; S1-L102 VanDerWaalsContact CB-O 3.26Å; S1-L102 WeakPolarHBondContact CB-O 3.44Å; H2-L102 PolarHBondContact N-O 3.31Å; H2-L102 VanDerWaalsContact N-O 3.09Å; H2-L102 PolarHBondContact O-N 3.15Å; L102-R107 CarbonylContact C-O 3.6Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.49Å; L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.8Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L102-L167 HydrophobicContact CD1-CB 4.32Å; L102-L167 HydrophobicContact CD1-CD2 3.66Å; L102-L167 HydrophobicContact CD1-CG 3.76Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.28Å; L102-R168 HydrophobicContact CD1-CG 3.99Å
103G95.6Very high97.1Very high9 Ų947.8 Ų47.89%0.09324%0.239CC..  trans-67.1173.5167.100000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.88Å; G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.93Å; G103-R107 PolarHBondContact N-O 3.44Å
104P91.5Very high97.1Very high124 Ų12449.1 Ų49.181%0.80524%0.244SC*.THydrogen-bonded Turntrans-59.9-25.3175.4-22.934.1000114G106P104-G106 PolarHBondContact O-N 2.85Å
105D92.3Very high97.1Very high101 Ų10149 Ų4954%0.5425%0.245SC..THydrogen-bonded Turntrans-79.71.7174.567.8-14.1000113.2G103 R107G103-D105 PolarHBondContact O-N 2.88Å; D105-R107 PolarHBondContact O-N 2.95Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.4Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-NE 3.12Å
106G90.6Very high97.1Very high20 Ų2045.9 Ų45.921%0.20623%0.233CC..SBendtrans72.68.3-178.600000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.41Å; G103-G106 PolarHBondContact O-N 2.93Å; P104-G106 PolarHBondContact O-N 2.85Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.45Å; G106-R168 PolarHBondContact O-NH2 2.9Å
107R95.3Very high97.1Very high173 Ų17344.2 Ų44.265%0.65323%0.226SC*.SBendtrans-85.9154.9176.5-63.6-173.3-179.8164.9-2.9111.1L102 G103 D105 L109L102-R107 CarbonylContact C-O 3.6Å; L102-R107 VanDerWaalsContact CA-O 3.26Å; L102-R107 WeakPolarHBondContact CA-O 3.49Å; G103-R107 PolarHBondContact N-O 3.44Å; D105-R107 PolarHBondContact O-N 2.95Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 WeakPolarHBondContact OD2-CD 3.4Å; D105-R107 WeakPolarHBondContact OD2-CG 3.48Å; D105-R107 IonicContact OD2-NE 3.12Å; R107-L109 PolarHBondContact O-N 3.25Å; R107-L109 VanDerWaalsContact O-N 3.15Å
108L97.7Very high97.1Very high53 Ų5346.4 Ų46.428%0.27724%0.238SC..EExtended strand (participates in β ladder)trans-59119.5174.9-176.671.5000109.2C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.39Å; L108-L129 HydrophobicContact CD2-CD1 4.24Å; L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L108-V164 HydrophobicContact CB-CG2 4.04Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å
109L97.4Very high97.1Very high125 Ų12548.3 Ų48.365%0.65426%0.264SS*.EExtended strand (participates in β ladder)trans-90.5-44.4171.1-179.364.4000110.2D101 R107D101-L109 PolarHBondContact O-N 3.39Å; R107-L109 PolarHBondContact O-N 3.25Å; R107-L109 VanDerWaalsContact O-N 3.15Å
110R97.1Very high97.1Very high101 Ų10156 Ų5638%0.38130%0.297SS..EExtended strand (participates in β ladder)trans-157.3141.1-177.7-174.6171.3171.4152.29.6111.6C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.38Å; D101-R110 HydrophobicContact CB-CB 4.49Å; D101-R110 PolarHBondContact N-O 3.48Å; D101-R110 PolarHBondContact O-N 3.1Å; L108-R110 WeakPolarHBondContact CD1-O 3.39Å; R110-H112 WeakPolarHBondContact CD-CE1 3.12Å; R110-H112 PolarHBondContact NE-CE1 3.38Å; R110-E127 VanDerWaalsContact CZ-CD 3.48Å; R110-E127 IonicContact CZ-OE1 2.64Å; R110-E127 IonicContact NE-OE1 3.78Å; R110-E127 IonicContact NH1-OE1 2.94Å; R110-E127 PolarHBondContact NH1-OE1 3.33Å; R110-E127 IonicContact NH2-OE1 3.86Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å
111G98.4Very high97.1Very high3 Ų362.2 Ų62.23%0.03133%0.33CS..EExtended strand (participates in β ladder)trans-104.6152.6167.200000111.1G99G99-G111 CarbonylContact O-C 3.58Å
112H98.6Very high97.1Very high19 Ų1962.1 Ų62.19%0.08833%0.328CS..EExtended strand (participates in β ladder)trans-134.5138-179.1-55.9-94.8000109.9R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-CD2 3.28Å; R5-H112 PolarHBondContact NH2-NE2 3.21Å; R5-H112 VanDerWaalsContact NH2-NE2 3.1Å; M97-H112 HydrophobicContact CE-CB 3.91Å; M97-H112 HydrophobicContact SD-CB 4.11Å; Y98-H112 CarbonylContact C-O 3.51Å; Y98-H112 WeakPolarHBondContact CA-O 3.38Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.43Å; G99-H112 PolarHBondContact N-O 3.18Å; G99-H112 PolarHBondContact O-N 2.99Å; D101-H112 IonicContact OD1-NE2 3.97Å; D101-H112 IonicContact OD2-CD2 3.59Å; D101-H112 IonicContact OD2-CE1 3.36Å; D101-H112 IonicContact OD2-NE2 2.94Å; D101-H112 PolarHBondContact OD2-NE2 3.1Å; R110-H112 WeakPolarHBondContact CD-CE1 3.12Å; R110-H112 PolarHBondContact NE-CE1 3.38Å
113D98.8Very high97.1Very high2 Ų262.2 Ų62.21%0.01133%0.328CS..EExtended strand (participates in β ladder)trans-152.6112.1163.1-174.479.7000108.4R96 Y98 L125 L155R96-D113 IonicContact CZ-OD1 2.93Å; R96-D113 IonicContact NE-OD1 3.57Å; R96-D113 PolarHBondContact NE-OD1 2.98Å; R96-D113 IonicContact NE-OD2 3.36Å; R96-D113 IonicContact NH2-OD1 2.92Å; R96-D113 PolarHBondContact NH2-OD1 2.81Å; R96-D113 IonicContact NH2-OD2 2.68Å; Y98-D113 VanDerWaalsContact CB-OD1 3.28Å; Y98-D113 WeakPolarHBondContact CB-OD1 3.15Å; D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 WeakPolarHBondContact O-CB 3.39Å; D113-L125 PolarHBondContact O-N 3.27Å; D113-L155 HydrophobicContact CB-CD1 4.13Å
114Q98.8Very high97.3Very high83 Ų8363 Ų6339%0.38833%0.334SS..EExtended strand (participates in β ladder)trans-144.6145.3-178.465.7-168.519.200111.1R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.53Å; R96-Q114 VanDerWaalsContact CA-O 3.28Å; R96-Q114 WeakPolarHBondContact CA-O 3.42Å; R96-Q114 WeakPolarHBondContact CG-O 3.5Å; M97-Q114 HydrophobicContact CB-CG 4.26Å; M97-Q114 HydrophobicContact CE-CG 3.94Å; M97-Q114 PolarHBondContact N-O 3.5Å; M97-Q114 PolarHBondContact O-N 3.42Å; Q114-I123 WeakPolarHBondContact CA-O 3.37Å; Q114-A124 HydrophobicContact CB-CB 3.83Å
115S98.8Very high97.6Very high14 Ų1457.8 Ų57.810%0.09830%0.3CS..EExtended strand (participates in β ladder)trans-126.4148.6179.6-58.30000111.2Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.54Å; Q95-S115 WeakPolarHBondContact O-CA 3.42Å; Q95-S115 WeakPolarHBondContact O-CB 3.43Å; S115-Y122 WeakPolarHBondContact O-CB 3.28Å; S115-Y122 PolarHBondContact O-N 2.85Å; S115-I123 PolarHBondContact N-O 3.43Å; S115-I123 PolarHBondContact O-N 3.34Å
116A98.9Very high97.9Very high15 Ų1555 Ų5512%0.12429%0.285CS..EExtended strand (participates in β ladder)trans-126.4150.2175.700000110.5I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.17Å; Q95-A116 HydrophobicContact CB-CB 4.38Å; Q95-A116 PolarHBondContact N-O 3.42Å; Q95-A116 PolarHBondContact O-N 2.83Å; A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å
117Y98.8Very high98.3Very high16 Ų1660.3 Ų60.36%0.06330%0.304CS..EExtended strand (participates in β ladder)trans-124.7126.8174-174.9-118.9000109.9L77 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 4.08Å; A80-Y117 HydrophobicContact CB-CE2 3.49Å; A80-Y117 VanDerWaalsContact CB-CE2 3.49Å; A80-Y117 HydrophobicContact CB-CG 4.45Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; 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 3.77Å; Y84-Y117 HydrophobicContact CE2-CE1 3.77Å; Y84-Y117 HydrophobicContact CE2-CG 4.3Å; Y84-Y117 HydrophobicContact CG-CE1 4.26Å; Q86-Y117 VanDerWaalsContact OE1-CE1 3.32Å; Q86-Y117 PolarHBondContact OE1-OH 3.36Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.29Å; H92-Y117 AromaticContact ND1-CZ 3.86Å; H92-Y117 PolarHBondContact ND1-OH 3.49Å; I93-Y117 CarbonylContact O-C 3.55Å; I93-Y117 WeakPolarHBondContact O-CA 3.42Å; I93-Y117 WeakPolarHBondContact O-CD2 3.31Å; I94-Y117 HydrophobicContact CD1-CD2 4.46Å; I94-Y117 HydrophobicContact CG1-CD2 3.63Å; I94-Y117 HydrophobicContact CG1-CE2 4.13Å; Y117-G119 PolarHBondContact O-N 3.13Å; Y117-K120 PolarHBondContact N-O 2.78Å; Y117-K120 PolarHBondContact O-N 2.9Å
118D98.4Very high98.4Very high66 Ų6656 Ų5635%0.35329%0.294SS..THydrogen-bonded Turntrans48.540.8-175.9-65.9-21.8000113.5H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.08Å; H92-D118 WeakPolarHBondContact CB-OD1 3.48Å; H92-D118 IonicContact CE1-OD2 3.59Å; H92-D118 IonicContact CG-OD1 3.48Å; H92-D118 IonicContact CG-OD2 3.93Å; H92-D118 IonicContact ND1-OD1 2.7Å; H92-D118 PolarHBondContact ND1-OD1 3.24Å; H92-D118 IonicContact ND1-OD2 3.43Å; H92-D118 PolarHBondContact ND1-OD2 2.89Å; I93-D118 PolarHBondContact N-OD1 2.99Å; I93-D118 PolarHBondContact O-N 3.41Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.45Å
119G97.9Very high98.4Very high58 Ų5854 Ų5460%0.59828%0.283SS*.THydrogen-bonded Turntrans78.56.2177.600000115.4Y117Y117-G119 PolarHBondContact O-N 3.13Å
120K98.6Very high98.5Very high163 Ų16351.3 Ų51.371%0.70928%0.275SS*.EExtended strand (participates in β ladder)trans-112.4144.3175.5-62.7-178.5-178.2179.20110.8A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.6Å; A116-K120 WeakPolarHBondContact CA-O 3.27Å; A116-K120 WeakPolarHBondContact CB-O 3.44Å; Y117-K120 PolarHBondContact N-O 2.78Å; Y117-K120 PolarHBondContact O-N 2.9Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.45Å; K120-Y122 PolarHBondContact O-N 3.31Å
121D98.8Very high98.5Very high129 Ų12948.4 Ų48.469%0.6927%0.27SS*.EExtended strand (participates in β ladder)trans-52.4135.8173.9-69.2-18000110.6A135D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å
122Y98.8Very high98.5Very high28 Ų2848.9 Ų48.911%0.1127%0.271CS..EExtended strand (participates in β ladder)trans-114.2-62.3-179.7-179.5-108.9000110.1Y84 S115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.39Å; Y84-Y122 HydrophobicContact CE2-CE2 4.06Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.28Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.34Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.43Å; S115-Y122 WeakPolarHBondContact O-CB 3.28Å; S115-Y122 PolarHBondContact O-N 2.85Å; K120-Y122 PolarHBondContact O-N 3.31Å; Y122-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 PolarHBondContact O-N 2.88Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.89Å; Y122-A139 HydrophobicContact CD2-CB 3.87Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.19Å
123I98.8Very high98.6Very high4 Ų451.8 Ų51.82%0.02129%0.29CS..EExtended strand (participates in β ladder)trans-150.5141.2179.3-161.6170.6000110.3Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.37Å; S115-I123 PolarHBondContact N-O 3.43Å; S115-I123 PolarHBondContact O-N 3.34Å; I123-W132 HydrophobicContact CD1-CB 4.38Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; 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 3.17Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; I123-Q143 HydrophobicContact CD1-CB 3.93Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å
124A98.9Very high98.6Very high27 Ų2752.7 Ų52.722%0.22330%0.298CS..EExtended strand (participates in β ladder)trans-134.2138.3178.300000111.4Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.83Å; A124-W132 CarbonylContact O-C 3.53Å; A124-W132 WeakPolarHBondContact O-CA 3.24Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 2.79Å
125L98.9Very high98.5Very high14 Ų1451.5 Ų51.57%0.07330%0.303CS..EExtended strand (participates in β ladder)trans-71.4126167.3-175.967.3000108.2D113 L129 W132 A152 L155 L159D113-L125 HydrophobicContact CB-CB 3.92Å; D113-L125 HydrophobicContact CB-CD2 4.14Å; D113-L125 WeakPolarHBondContact O-CB 3.39Å; D113-L125 PolarHBondContact O-N 3.27Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.81Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.26Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; L125-A152 HydrophobicContact CD1-CB 3.92Å; L125-L155 HydrophobicContact CD2-CB 4.1Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å
126N98.7Very high98.5Very high43 Ų4353.3 Ų53.323%0.2331%0.311CS..  trans-69.8162.8179.4-67.7-28.8000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.41Å; N126-L129 PolarHBondContact O-N 2.84Å; N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.91Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; N126-T133 WeakPolarHBondContact OD1-CB 3.12Å; N126-T133 PolarHBondContact OD1-OG1 2.89Å
127E97.8Very high98.5Very high130 Ų13057.8 Ų57.861%0.60734%0.337SS*.THydrogen-bonded Turntrans-59.4-21.4-178.6-66.1-177.2-17100113.6R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.48Å; R110-E127 IonicContact CZ-OE1 2.64Å; R110-E127 IonicContact NE-OE1 3.78Å; R110-E127 IonicContact NH1-OE1 2.94Å; R110-E127 PolarHBondContact NH1-OE1 3.33Å; R110-E127 IonicContact NH2-OE1 3.86Å; R110-E127 PolarHBondContact NH2-OE1 3.21Å; E127-L129 PolarHBondContact O-N 2.99Å
128D97.9Very high98.5Very high83 Ų8357.2 Ų57.244%0.44434%0.336SS..THydrogen-bonded Turntrans-71-8.1174.668.320.7000114N126 S130 S131N126-D128 PolarHBondContact O-N 3.41Å; D128-S130 PolarHBondContact O-N 2.62Å; D128-S130 WeakPolarHBondContact OD1-CA 3.32Å; D128-S130 PolarHBondContact OD1-N 2.64Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.89Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.86Å; D128-S131 WeakPolarHBondContact OD2-CB 3.2Å; D128-S131 PolarHBondContact OD2-OG 2.88Å
129L98.3Very high98.5Very high10 Ų1054.1 Ų54.15%0.05232%0.319CS..SBendtrans54.228.8-177.4-51-177.4000113.9L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.24Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.81Å; L125-L129 HydrophobicContact CG-CD2 4.33Å; N126-L129 PolarHBondContact O-N 2.84Å; E127-L129 PolarHBondContact O-N 2.99Å; L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.38Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L129-E160 HydrophobicContact CD1-CG 4.23Å
130S98.1Very high98.5Very high70 Ų7055 Ų5549%0.4931%0.307SS..SBendtrans-139.6-25-175.169.20000113.6D128 A152D128-S130 PolarHBondContact O-N 2.62Å; D128-S130 WeakPolarHBondContact OD1-CA 3.32Å; D128-S130 PolarHBondContact OD1-N 2.64Å; D128-S130 PolarHBondContact OD1-OG 2.82Å; D128-S130 PolarHBondContact OD2-OG 2.89Å; S130-A152 WeakPolarHBondContact O-CB 3.2Å
131S98.3Very high98.5Very high39 Ų3950.2 Ų50.227%0.27329%0.289SS..  trans-121.5164.9-178.3710000112.3N126 D128N126-S131 WeakPolarHBondContact CB-O 3.45Å; N126-S131 WeakPolarHBondContact CB-OG 3.46Å; N126-S131 PolarHBondContact N-O 2.91Å; N126-S131 PolarHBondContact ND2-OG 3.07Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.36Å; D128-S131 PolarHBondContact OD1-OG 2.86Å; D128-S131 WeakPolarHBondContact OD2-CB 3.2Å; D128-S131 PolarHBondContact OD2-OG 2.88Å
132W98.8Very high98.5Very high13 Ų1344.9 Ų44.95%0.04926%0.261CS..EExtended strand (participates in β ladder)trans-121.9144.9-174.3-60.794.8000111.6I123 A124 L125 Q143 W146 V151 A152 L155I123-W132 HydrophobicContact CD1-CB 4.38Å; I123-W132 HydrophobicContact CD1-CD2 4.43Å; 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 3.24Å; L125-W132 HydrophobicContact CB-CE3 4.04Å; L125-W132 HydrophobicContact CB-CH2 4.13Å; L125-W132 HydrophobicContact CB-CZ3 3.65Å; L125-W132 HydrophobicContact CD1-CD2 4.26Å; L125-W132 HydrophobicContact CD1-CE3 4.3Å; L125-W132 HydrophobicContact CD1-CH2 4.04Å; L125-W132 HydrophobicContact CD1-CZ2 3.97Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.5Å; W132-Q143 HydrophobicContact CB-CG 4.03Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.36Å; W132-W146 AromaticContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CH2 4.41Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CB 4.49Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.47Å; W132-W146 HydrophobicContact CZ3-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.47Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.28Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W132-A152 HydrophobicContact CZ2-CB 4.17Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.9Å; W132-L155 HydrophobicContact CZ3-CD1 4.42Å
133T98.8Very high98.5Very high80 Ų8045.5 Ų45.549%0.49127%0.265SS..EExtended strand (participates in β ladder)trans-107116.3163.6-660000108.9I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.17Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 2.79Å; N126-T133 WeakPolarHBondContact OD1-CB 3.12Å; N126-T133 PolarHBondContact OD1-OG1 2.89Å
134A98.7Very high98.5Very high21 Ų2152.7 Ų52.717%0.17429%0.292CS..EExtended strand (participates in β ladder)trans-97.6131.317500000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.91Å; A134-Q143 HydrophobicContact CB-CB 4.4Å
135A98.6Very high98.5Very high59 Ų5956.8 Ų56.849%0.48831%0.305SS..SBendtrans-74.4-30.2-17500000113.6D121 Y122D121-A135 HydrophobicContact CB-CB 4.43Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.47Å; Y122-A135 PolarHBondContact O-N 2.88Å
136D98.4Very high98.5Very high52 Ų5259.2 Ų59.228%0.27831%0.313SS..SBendtrans-151.6-177.5-17865.829.5000112.7Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.39Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.01Å; Y84-D136 PolarHBondContact OH-OD2 3.09Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.26Å; D136-A138 PolarHBondContact OD1-N 3.01Å; D136-A139 PolarHBondContact O-N 2.84Å; D136-A139 PolarHBondContact OD1-N 2.85Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.02Å
137T98.4Very high98.4Very high109 Ų10961.8 Ų61.867%0.66932%0.324SS*.Hα-helixtrans-64.1-27.918051.80000113.7
138A98.2Very high98.5Very high4 Ų459.8 Ų59.83%0.03333%0.329CS..Hα-helixtrans-73.1-41.917600000110.6Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.4Å; Y83-A138 HydrophobicContact CG-CB 4.5Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å; Y122-A138 HydrophobicContact CE2-CB 4.42Å; Y122-A138 PolarHBondContact OH-O 2.89Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 2.85Å; D136-A138 WeakPolarHBondContact OD1-CA 3.33Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.26Å; D136-A138 PolarHBondContact OD1-N 3.01Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; A138-Q140 PolarHBondContact O-N 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 3.35Å
139A98.5Very high98.5Very high0 Ų058.5 Ų58.50%033%0.331CS..Hα-helixtrans-63.8-34.8172.900000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.87Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.73Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 2.84Å; D136-A139 PolarHBondContact OD1-N 2.85Å; A139-I141 PolarHBondContact O-N 3.16Å; A139-T142 CarbonylContact O-C 3.53Å; A139-T142 WeakPolarHBondContact O-CA 3.42Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-Q143 PolarHBondContact O-N 3.38Å
140Q98.7Very high98.5Very high76 Ų7665.6 Ų65.636%0.35536%0.357SS..Hα-helixtrans-60.1-29.4174.1-74173.66.600112.9A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.91Å; D136-Q140 WeakPolarHBondContact O-CG 3.45Å; D136-Q140 PolarHBondContact O-N 3.02Å; A138-Q140 VanDerWaalsContact C-N 3.32Å; A138-Q140 PolarHBondContact O-N 3.31Å; Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 3.47Å; Q140-R144 VanDerWaalsContact O-N 3.08Å
141I98.6Very high98.5Very high64 Ų6463.6 Ų63.633%0.32834%0.342SS..Hα-helixtrans-65.7-42.6173.6-56.9171.7000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.1Å; Y83-I141 HydrophobicContact CE1-CB 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.2Å; Y83-I141 HydrophobicContact CE1-CG2 3.93Å; Y83-I141 HydrophobicContact CE2-CB 4.14Å; Y83-I141 HydrophobicContact CE2-CG2 4.18Å; Y83-I141 HydrophobicContact CG-CD1 4.35Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.5Å; A138-I141 PolarHBondContact O-N 3.35Å; A139-I141 PolarHBondContact O-N 3.16Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.09Å
142T98.5Very high98.5Very high16 Ų1662.1 Ų62.110%0.09833%0.332CS..Hα-helixtrans-66.1-44.5175.6-64.90000111.4Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.25Å; Y122-T142 PolarHBondContact OH-OG1 3.19Å; I123-T142 HydrophobicContact CD1-CG2 4.16Å; A139-T142 CarbonylContact O-C 3.53Å; A139-T142 WeakPolarHBondContact O-CA 3.42Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 2.87Å; T142-R144 PolarHBondContact O-N 3.41Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 2.75Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.35Å; T142-W146 PolarHBondContact O-N 2.78Å
143Q98.7Very high98.5Very high41 Ų4166.7 Ų66.719%0.19235%0.354CS..Hα-helixtrans-51.9-52.7175.3176.4175.47.800111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.93Å; W132-Q143 HydrophobicContact CB-CG 4.03Å; A134-Q143 HydrophobicContact CB-CB 4.4Å; A139-Q143 PolarHBondContact O-N 3.38Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.9Å; Q143-W146 PolarHBondContact O-N 3.3Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.13Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 2.95Å
144R98.8Very high98.5Very high156 Ų15669.1 Ų69.159%0.58936%0.359SS*.Hα-helixtrans-58.5-39.5179.4-69.3171-167.1156.77.2112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 3.47Å; Q140-R144 VanDerWaalsContact O-N 3.08Å; T142-R144 PolarHBondContact O-N 3.41Å; R144-A148 WeakPolarHBondContact O-CB 3.1Å; R144-A148 PolarHBondContact O-N 3.16Å
145K98.4Very high98.5Very high113 Ų11369.1 Ų69.149%0.49136%0.356SS..Hα-helixtrans-65.6-43.4176.1-72177175.3-177.50111.3Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.36Å; I141-K145 WeakPolarHBondContact O-CG 3.15Å; I141-K145 PolarHBondContact O-N 3.09Å; T142-K145 WeakPolarHBondContact O-CB 3.43Å; T142-K145 PolarHBondContact O-N 2.75Å; T142-K145 VanDerWaalsContact O-N 3.12Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.9Å; K145-A148 PolarHBondContact O-N 3.05Å; K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 2.86Å
146W98.6Very high98.5Very high64 Ų6471.2 Ų71.224%0.24235%0.352CS..Hα-helixtrans-70.8-36.1-178.4-7610.1000112.6I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.31Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.78Å; W132-W146 AromaticContact CD2-CE3 3.98Å; W132-W146 HydrophobicContact CD2-CE3 3.98Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CE3-CZ3 3.93Å; W132-W146 HydrophobicContact CH2-CD2 4.36Å; W132-W146 AromaticContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CE3 3.21Å; W132-W146 HydrophobicContact CH2-CH2 4.41Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CB 4.49Å; W132-W146 HydrophobicContact CZ2-CD2 4.29Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.47Å; W132-W146 HydrophobicContact CZ3-CE3 3.47Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.47Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; T142-W146 HydrophobicContact CG2-CD2 3.83Å; T142-W146 HydrophobicContact CG2-CE3 4.33Å; T142-W146 HydrophobicContact CG2-CG 4.17Å; T142-W146 HydrophobicContact CG2-CZ2 3.99Å; T142-W146 WeakPolarHBondContact O-CB 3.35Å; T142-W146 PolarHBondContact O-N 2.78Å; Q143-W146 PolarHBondContact O-N 3.3Å; Q143-W146 VanDerWaalsContact O-N 3.08Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.23Å; W146-R150 PolarHBondContact O-N 3.1Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.47Å
147E98.6Very high98.5Very high97 Ų9771.9 Ų71.945%0.45336%0.364SS..Hα-helixtrans-63.9-49171.2-72.9169.2173.500111Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.25Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.13Å; Q143-E147 PolarHBondContact NE2-OE1 3.41Å; Q143-E147 WeakPolarHBondContact O-CB 3.49Å; Q143-E147 WeakPolarHBondContact O-CG 3.34Å; Q143-E147 PolarHBondContact O-N 2.95Å; E147-A149 PolarHBondContact O-N 2.96Å; E147-R150 PolarHBondContact O-N 3.11Å
148A98.5Very high98.5Very high88 Ų8869.5 Ų69.573%0.72734%0.344SS*.Hα-helixtrans-60.6-34.8177.700000112.8R144 K145R144-A148 WeakPolarHBondContact O-CB 3.1Å; R144-A148 PolarHBondContact O-N 3.16Å; K145-A148 PolarHBondContact O-N 3.05Å
149A98.4Very high98.5Very high57 Ų5769.4 Ų69.447%0.47134%0.342SS..THydrogen-bonded Turntrans-90.83.2177.900000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 2.86Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.23Å; E147-A149 PolarHBondContact O-N 2.96Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 2.96Å
150R98.3Very high98.5Very high158 Ų15873.7 Ų73.760%0.59636%0.362SS*.THydrogen-bonded Turntrans51.341.2-178.8-62.7174.7172.5-122.25.7113.6W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.1Å; E147-R150 PolarHBondContact O-N 3.11Å; R150-A152 PolarHBondContact O-N 3.09Å; R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 2.77Å; R150-E153 IonicContact NE-OE1 3.62Å; R150-E153 IonicContact NH1-OE1 3.81Å; R150-E153 PolarHBondContact NH1-OE1 3.18Å; R150-E153 IonicContact NH1-OE2 2.68Å; R150-E153 PolarHBondContact O-N 3.47Å
151V98.6Very high98.5Very high29 Ų2971 Ų7118%0.17636%0.355CS..Hα-helixtrans-61.6-34.4-177.6175.90000111.7W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.45Å; W132-V151 HydrophobicContact CZ2-CB 4.28Å; W132-V151 HydrophobicContact CZ2-CG1 4.06Å; W146-V151 HydrophobicContact CB-CB 3.95Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.46Å; W146-V151 HydrophobicContact CD2-CG1 4.23Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.08Å; W146-V151 HydrophobicContact CG-CG1 4.34Å; W146-V151 HydrophobicContact CG-CG2 3.86Å; W146-V151 PolarHBondContact O-N 3.47Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.06Å; A149-V151 PolarHBondContact O-N 2.96Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.76Å; V151-Q154 PolarHBondContact O-N 3.04Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.35Å; V151-L155 PolarHBondContact O-N 3.41Å; V151-L155 VanDerWaalsContact O-N 3.08Å
152A98.6Very high98.4Very high8 Ų872.2 Ų72.27%0.06636%0.362CS..Hα-helixtrans-60.2-37.5178.100000112.4L125 S130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.92Å; S130-A152 WeakPolarHBondContact O-CB 3.2Å; W132-A152 HydrophobicContact CZ2-CB 4.17Å; R150-A152 PolarHBondContact O-N 3.09Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.41Å; A152-L155 PolarHBondContact O-N 2.99Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.92Å
153E98.4Very high98.5Very high109 Ų10971.4 Ų71.451%0.50936%0.357SS..Hα-helixtrans-63.6-38.8177.8-63.2175.7-162.200111.7R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.38Å; R150-E153 IonicContact CZ-OE1 2.77Å; R150-E153 IonicContact NE-OE1 3.62Å; R150-E153 IonicContact NH1-OE1 3.81Å; R150-E153 PolarHBondContact NH1-OE1 3.18Å; R150-E153 IonicContact NH1-OE2 2.68Å; R150-E153 PolarHBondContact O-N 3.47Å; V151-E153 VanDerWaalsContact C-N 3.29Å; V151-E153 PolarHBondContact O-N 2.76Å; E153-A157 WeakPolarHBondContact O-CB 3.46Å; E153-A157 PolarHBondContact O-N 2.93Å
154Q98.1Very high98.4Very high130 Ų13069.8 Ų69.861%0.60735%0.35SS*.Hα-helixtrans-68.1-43.5177.3-60.4176.139.800111.5V151 A152 A157 Y158V151-Q154 PolarHBondContact O-N 3.04Å; A152-Q154 VanDerWaalsContact C-N 3.33Å; A152-Q154 PolarHBondContact O-N 3.41Å; Q154-A157 PolarHBondContact O-N 3.22Å; Q154-Y158 PolarHBondContact O-N 3.22Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å
155L98.4Very high98.4Very high21 Ų2168 Ų6811%0.1135%0.348CS..Hα-helixtrans-66.5-42.3177.5-70.1171.9000111.5D113 L125 W132 V151 A152 A157 Y158 L159D113-L155 HydrophobicContact CB-CD1 4.13Å; L125-L155 HydrophobicContact CD2-CB 4.1Å; L125-L155 HydrophobicContact CD2-CD1 4.32Å; W132-L155 HydrophobicContact CH2-CD1 3.36Å; W132-L155 HydrophobicContact CZ2-CD1 3.9Å; W132-L155 HydrophobicContact CZ3-CD1 4.42Å; V151-L155 HydrophobicContact CG1-CD1 4.02Å; V151-L155 HydrophobicContact CG1-CG 4.35Å; V151-L155 PolarHBondContact O-N 3.41Å; V151-L155 VanDerWaalsContact O-N 3.08Å; A152-L155 PolarHBondContact O-N 2.99Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.47Å; L155-Y158 PolarHBondContact O-N 3.39Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.27Å; L155-L159 PolarHBondContact O-N 2.76Å
156R98.6Very high98.4Very high104 Ų10466.3 Ų66.339%0.39234%0.339SS..Hα-helixtrans-57-48.5173.9-178.2179.2175.7159.813.6111.4L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.11Å; L129-R156 HydrophobicContact CB-CG 4Å; L129-R156 HydrophobicContact CD1-CG 4.38Å; A152-R156 VanDerWaalsContact O-CB 3.25Å; A152-R156 WeakPolarHBondContact O-CB 3.46Å; A152-R156 PolarHBondContact O-N 2.92Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.41Å; R156-L159 PolarHBondContact O-N 3.5Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.2Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.71Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 3.71Å; R156-E160 PolarHBondContact NE-OE2 3.17Å; R156-E160 IonicContact NH2-OE1 3.61Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 2.83Å
157A98.6Very high98.4Very high66 Ų6663.3 Ų63.355%0.54533%0.327SS..Hα-helixtrans-58.8-39.8177.900000112.4E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.46Å; E153-A157 PolarHBondContact O-N 2.93Å; Q154-A157 PolarHBondContact O-N 3.22Å; L155-A157 VanDerWaalsContact C-N 3.35Å; L155-A157 PolarHBondContact O-N 3.47Å; A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.11Å
158Y98.5Very high98.4Very high59 Ų5964.5 Ų64.523%0.23133%0.328CS..Iπ-helixtrans-66.8-47.8173.7170.6-97000112.5Y98 Q154 L155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å; Q154-Y158 PolarHBondContact O-N 3.22Å; Q154-Y158 VanDerWaalsContact O-N 3.11Å; L155-Y158 PolarHBondContact O-N 3.39Å; R156-Y158 VanDerWaalsContact C-N 3.29Å; R156-Y158 PolarHBondContact O-N 3.41Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 3.26Å; Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 2.58Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 2.93Å
159L98.6Very high98.4Very high1 Ų165.6 Ų65.61%0.00531%0.313CS..Iπ-helixtrans-70-37.4-174-70.8171000112.6G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.25Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.98Å; L155-L159 WeakPolarHBondContact O-CB 3.46Å; L155-L159 WeakPolarHBondContact O-CG 3.27Å; L155-L159 PolarHBondContact O-N 2.76Å; R156-L159 PolarHBondContact O-N 3.5Å; L159-V164 WeakPolarHBondContact O-CG2 3.3Å
160E98.3Very high98.4Very high91 Ų9163 Ų6343%0.42529%0.291SS..Iπ-helixtrans-81.1-25.3176.3-69179.3156.700112.8L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.38Å; L108-E160 HydrophobicContact CD2-CG 3.64Å; L129-E160 HydrophobicContact CD1-CG 4.23Å; R156-E160 HydrophobicContact CG-CG 4.14Å; R156-E160 WeakPolarHBondContact CG-OE2 3.2Å; R156-E160 IonicContact CZ-OE1 2.98Å; R156-E160 IonicContact CZ-OE2 3.01Å; R156-E160 VanDerWaalsContact NE-CD 3.27Å; R156-E160 IonicContact NE-OE1 3.71Å; R156-E160 PolarHBondContact NE-OE1 3.39Å; R156-E160 IonicContact NE-OE2 3.71Å; R156-E160 PolarHBondContact NE-OE2 3.17Å; R156-E160 IonicContact NH2-OE1 3.61Å; R156-E160 PolarHBondContact NH2-OE1 3.03Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 WeakPolarHBondContact O-CB 3.47Å; R156-E160 PolarHBondContact O-N 2.83Å
161G98.1Very high98.4Very high20 Ų2056.1 Ų56.121%0.20627%0.266CS..Iπ-helixtrans-105.1-96.7-178.600000113A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.16Å; A157-G161 VanDerWaalsContact O-N 3.11Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 3.26Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.47Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 3.05Å; G161-E165 WeakPolarHBondContact O-CG 3.22Å; G161-E165 PolarHBondContact O-N 3.22Å
162L98.1Very high98.4Very high88 Ų8859.8 Ų59.846%0.46128%0.281SS..Iπ-helixtrans-54.6-39.3-170-70.9176.1000113.7Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.89Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.09Å; Y158-L162 PolarHBondContact O-N 2.58Å; Y158-L162 VanDerWaalsContact O-N 3.16Å; L162-V164 PolarHBondContact O-N 3.44Å; L162-E165 PolarHBondContact O-N 3.34Å; L162-W166 WeakPolarHBondContact O-CB 3.36Å; L162-W166 PolarHBondContact O-N 3.28Å
163C98.6Very high98.3Very high0 Ų061.6 Ų61.60%029%0.29CS..Hα-helixtrans-60.3-47.6178.6-1710000111.3M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.13Å; M4-C163 WeakPolarHBondContact CE-O 3.15Å; M4-C163 WeakPolarHBondContact CE-SG 3.36Å; C100-C163 HydrophobicContact CB-CB 3.93Å; C100-C163 WeakPolarHBondContact CB-SG 3.26Å; C100-C163 PolarHBondContact N-SG 2.75Å; C100-C163 WeakPolarHBondContact SG-CB 3.33Å; C100-C163 PolarHBondContact SG-O 2.85Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.39Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.82Å; Y158-C163 WeakPolarHBondContact O-CB 3.44Å; Y158-C163 PolarHBondContact O-N 2.93Å; G161-C163 VanDerWaalsContact C-N 3.29Å; G161-C163 PolarHBondContact O-N 3.47Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-L167 VanDerWaalsContact O-CB 3.27Å; C163-L167 WeakPolarHBondContact O-CB 3.33Å; C163-L167 PolarHBondContact O-N 2.93Å
164V98.5Very high98.3Very high7 Ų756.6 Ų56.64%0.04227%0.267CS..Hα-helixtrans-65.4-44.9179174.40000110.8L102 L108 L159 G161 L162 L167 R168L102-V164 HydrophobicContact CD2-CB 4.21Å; L102-V164 HydrophobicContact CD2-CG1 3.8Å; L102-V164 HydrophobicContact CD2-CG2 3.84Å; L108-V164 HydrophobicContact CB-CG2 4.04Å; L108-V164 HydrophobicContact CD1-CG2 3.97Å; L159-V164 WeakPolarHBondContact O-CG2 3.3Å; G161-V164 PolarHBondContact O-N 3.05Å; L162-V164 PolarHBondContact O-N 3.44Å; V164-L167 PolarHBondContact O-N 3.05Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.46Å
165E98.3Very high98.2Very high119 Ų11955.3 Ų55.356%0.55626%0.26SS*.Hα-helixtrans-60.9-49179.8-71.1176.1179.900111.8G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.22Å; G161-E165 PolarHBondContact O-N 3.22Å; L162-E165 PolarHBondContact O-N 3.34Å; E165-R168 PolarHBondContact O-N 3.34Å; E165-R169 PolarHBondContact O-N 2.86Å
166W98.4Very high98.1Very high77 Ų7761.8 Ų61.829%0.29229%0.289SS..Hα-helixtrans-66.3-42.7178.3-81.7110.6000112.3M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.15Å; M4-W166 HydrophobicContact SD-CB 4.45Å; Y58-W166 AromaticContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CH2 3.58Å; Y58-W166 HydrophobicContact CD2-CZ2 4.12Å; Y58-W166 HydrophobicContact CD2-CZ3 4.01Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CH2 3.86Å; Y58-W166 HydrophobicContact CE2-CZ2 4.32Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; L162-W166 WeakPolarHBondContact O-CB 3.36Å; L162-W166 PolarHBondContact O-N 3.28Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.44Å; W166-R169 WeakPolarHBondContact O-CB 3.48Å; W166-R169 PolarHBondContact O-N 2.87Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.4Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-OH 3.28Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.08Å; W166-Y170 PolarHBondContact O-N 3.34Å
167L98.7Very high97.9Very high0 Ų058.9 Ų58.90%028%0.283CS..Hα-helixtrans-60.2-43.1176.6174.252.3000111.4H2 M4 V27 L102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.47Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.02Å; M4-L167 HydrophobicContact CB-CD2 3.95Å; M4-L167 HydrophobicContact CB-CG 4.21Å; M4-L167 HydrophobicContact CE-CB 4.39Å; M4-L167 HydrophobicContact SD-CB 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.61Å; V27-L167 HydrophobicContact CG2-CD1 4.21Å; L102-L167 HydrophobicContact CD1-CB 4.32Å; L102-L167 HydrophobicContact CD1-CD2 3.66Å; L102-L167 HydrophobicContact CD1-CG 3.76Å; L102-L167 HydrophobicContact CG-CD2 3.59Å; L102-L167 HydrophobicContact CG-CG 4.28Å; C163-L167 VanDerWaalsContact O-CB 3.27Å; C163-L167 WeakPolarHBondContact O-CB 3.33Å; C163-L167 PolarHBondContact O-N 2.93Å; V164-L167 PolarHBondContact O-N 3.05Å; L167-R169 PolarHBondContact O-N 2.87Å; L167-Y170 PolarHBondContact O-N 3.47Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.42Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 3.27Å
168R98.2Very high97.8Very high122 Ų12255.9 Ų55.946%0.4626%0.258SS..Hα-helixtrans-60.6-44.4174.4-73.6174.6-178.8170.71.2112.1L102 G106 V164 E165 W166 L171 E172L102-R168 HydrophobicContact CD1-CG 3.99Å; G106-R168 VanDerWaalsContact O-CZ 3.28Å; G106-R168 PolarHBondContact O-NE 3.45Å; G106-R168 PolarHBondContact O-NH2 2.9Å; V164-R168 WeakPolarHBondContact O-CG 3.48Å; V164-R168 PolarHBondContact O-N 3.46Å; E165-R168 PolarHBondContact O-N 3.34Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.44Å; R168-L171 PolarHBondContact O-N 3.12Å; R168-E172 PolarHBondContact O-N 3.29Å; R168-E172 VanDerWaalsContact O-N 3.07Å
169R98.1Very high97.7Very high112 Ų11258.2 Ų58.242%0.42327%0.271SS..Hα-helixtrans-59.8-46.4176.1176.6176.8172.794.1-6.3111.4E54 E165 W166 L167 L171 E172 N173E54-R169 IonicContact OE1-CZ 3.8Å; E54-R169 IonicContact OE1-NE 3.11Å; E54-R169 PolarHBondContact OE1-NE 2.99Å; E54-R169 IonicContact OE1-NH2 3.61Å; E54-R169 PolarHBondContact OE1-NH2 2.8Å; E54-R169 VanDerWaalsContact OE1-NH2 3.13Å; E54-R169 IonicContact OE2-CZ 2.78Å; E54-R169 IonicContact OE2-NE 3.3Å; E54-R169 PolarHBondContact OE2-NE 3.38Å; E54-R169 IonicContact OE2-NH2 3.47Å; E54-R169 PolarHBondContact OE2-NH2 2.77Å; E165-R169 PolarHBondContact O-N 2.86Å; W166-R169 WeakPolarHBondContact O-CB 3.48Å; W166-R169 PolarHBondContact O-N 2.87Å; L167-R169 PolarHBondContact O-N 2.87Å; R169-L171 PolarHBondContact O-N 3.39Å; R169-E172 PolarHBondContact O-N 3.39Å; R169-N173 WeakPolarHBondContact O-CB 3.39Å; R169-N173 PolarHBondContact O-N 2.88Å; R169-N173 PolarHBondContact O-ND2 2.73Å; R169-N173 PolarHBondContact O-OD1 2.87Å
170Y98.5Very high97.6Very high2 Ų263.5 Ų63.51%0.00829%0.291CS..Hα-helixtrans-64.9-39.2178.9-60.5-27.9000112.4M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.74Å; M4-Y170 HydrophobicContact SD-CE2 3.51Å; M4-Y170 VanDerWaalsContact SD-CE2 3.51Å; V27-Y170 HydrophobicContact CG2-CD2 3.97Å; F32-Y170 HydrophobicContact CE2-CD2 4.47Å; F32-Y170 AromaticContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CE2-CE2 3.81Å; F32-Y170 HydrophobicContact CZ-CD2 4.47Å; F32-Y170 AromaticContact CZ-CE2 3.9Å; F32-Y170 HydrophobicContact CZ-CE2 3.9Å; W50-Y170 HydrophobicContact CE3-CD1 4.34Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.47Å; W50-Y170 HydrophobicContact CH2-CG 4.15Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.25Å; W50-Y170 HydrophobicContact CZ3-CE1 4.42Å; W50-Y170 AromaticContact CZ3-CG 3.59Å; W50-Y170 HydrophobicContact CZ3-CG 3.59Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.25Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.3Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.43Å; Y58-Y170 PolarHBondContact OH-OH 3.01Å; W166-Y170 HydrophobicContact CB-CE2 3.97Å; W166-Y170 HydrophobicContact CD2-CE1 4.46Å; W166-Y170 HydrophobicContact CE3-CD1 4.31Å; W166-Y170 AromaticContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE1 3.41Å; W166-Y170 VanDerWaalsContact CE3-CE1 3.41Å; W166-Y170 HydrophobicContact CE3-CE2 4.4Å; W166-Y170 AromaticContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.45Å; W166-Y170 VanDerWaalsContact CE3-OH 3.28Å; W166-Y170 AromaticContact CZ3-CE1 3.84Å; W166-Y170 HydrophobicContact CZ3-CE1 3.84Å; W166-Y170 VanDerWaalsContact O-CD2 3.27Å; W166-Y170 WeakPolarHBondContact O-CD2 3.08Å; W166-Y170 PolarHBondContact O-N 3.34Å; L167-Y170 PolarHBondContact O-N 3.47Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.11Å; Y170-N173 PolarHBondContact O-N 3.04Å; Y170-G174 PolarHBondContact O-N 2.97Å; Y170-L178 WeakPolarHBondContact O-CD1 3.12Å
171L98.1Very high97.6Very high14 Ų1460.6 Ų60.67%0.07328%0.282CS..Hα-helixtrans-63-36.5175.2-72.1168.5000112.6H2 V27 L167 R168 R169 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.79Å; H2-L171 HydrophobicContact CB-CD2 4Å; H2-L171 HydrophobicContact CB-CG 4.47Å; V27-L171 HydrophobicContact CG1-CD2 4.16Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.42Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.05Å; L167-L171 HydrophobicContact CG-CG 4.5Å; L167-L171 WeakPolarHBondContact O-CB 3.38Å; L167-L171 VanDerWaalsContact O-CG 3.24Å; L167-L171 WeakPolarHBondContact O-CG 3.41Å; L167-L171 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 3.12Å; R169-L171 PolarHBondContact O-N 3.39Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.47Å; L171-K175 PolarHBondContact O-N 2.8Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.48Å; L171-Q179 HydrophobicContact CD2-CG 4.42Å; L171-Q179 PolarHBondContact O-NE2 2.86Å
172E97.9Very high97.6Very high105 Ų10561.3 Ų61.349%0.49128%0.281SS..Hα-helixtrans-71.3-49.4174.2-177.855.3-143.200111.3R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.29Å; R168-E172 VanDerWaalsContact O-N 3.07Å; R169-E172 PolarHBondContact O-N 3.39Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.11Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.3Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 WeakPolarHBondContact O-CG 3.43Å; E172-K175 PolarHBondContact O-N 2.72Å; E172-K175 IonicContact OE1-NZ 2.76Å; E172-K175 PolarHBondContact OE1-NZ 2.92Å
173N98.1Very high97.6Very high47 Ų4760 Ų6025%0.25128%0.279SS..Hα-helixtrans-59.8-40-179.8-65.8-12.1000112W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.43Å; Q53-N173 PolarHBondContact NE2-ND2 3.03Å; Q53-N173 PolarHBondContact NE2-OD1 2.9Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.11Å; E54-N173 PolarHBondContact OE1-ND2 2.91Å; R169-N173 WeakPolarHBondContact O-CB 3.39Å; R169-N173 PolarHBondContact O-N 2.88Å; R169-N173 PolarHBondContact O-ND2 2.73Å; R169-N173 PolarHBondContact O-OD1 2.87Å; Y170-N173 PolarHBondContact O-N 3.04Å
174G97.7Very high97.6Very high3 Ų360.5 Ų60.53%0.03128%0.282CS..THydrogen-bonded Turntrans-100.415.2-176.800000114.5Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.97Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.3Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.09Å; G174-T177 CarbonylContact O-C 3.6Å; G174-T177 PolarHBondContact O-N 2.85Å; G174-T177 PolarHBondContact O-OG1 2.05Å; G174-L178 PolarHBondContact O-N 3.43Å
175K96.8Very high97.6Very high103 Ų10367.7 Ų67.745%0.44831%0.312SS..Hα-helixtrans-52-37.7-16965.9-173.7169.7-1620115.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.21Å; L171-K175 WeakPolarHBondContact O-CB 3.47Å; L171-K175 PolarHBondContact O-N 2.8Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.39Å; E172-K175 WeakPolarHBondContact O-CG 3.43Å; E172-K175 PolarHBondContact O-N 2.72Å; E172-K175 IonicContact OE1-NZ 2.76Å; E172-K175 PolarHBondContact OE1-NZ 2.92Å; K175-T177 PolarHBondContact O-N 2.86Å; K175-T177 VanDerWaalsContact O-N 3.15Å; K175-Q179 PolarHBondContact O-N 2.98Å
176E95.1Very high97.7Very high157 Ų15763.7 Ų63.773%0.73430%0.296SS*.Hα-helixtrans-61.9-24.4180-62.7-174.4169.300113G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.1Å; G174-E176 VanDerWaalsContact O-N 3.09Å; E176-R180 PolarHBondContact O-NH1 2.8Å
177T95.2Very high97.7Very high43 Ų4363.9 Ų63.926%0.26430%0.3SS..Hα-helixtrans-107.9-63.817955.70000110.3G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.6Å; G174-T177 PolarHBondContact O-N 2.85Å; G174-T177 PolarHBondContact O-OG1 2.05Å; K175-T177 PolarHBondContact O-N 2.86Å; K175-T177 VanDerWaalsContact O-N 3.15Å; T177-Q179 VanDerWaalsContact C-N 3.27Å; T177-Q179 PolarHBondContact O-N 3.42Å; T177-R180 WeakPolarHBondContact O-CB 3.43Å; T177-R180 PolarHBondContact O-N 3.17Å; T177-R238 VanDerWaalsContact CB-NH1 3.26Å; T177-R238 PolarHBondContact O-NH1 3Å; T177-R238 PolarHBondContact O-NH2 3.49Å
178L96.4Very high97.7Very high3 Ų364.9 Ų64.92%0.01631%0.306CS..Hα-helixtrans-64.1-25.6-167.9-63.4175.3000114.9V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.31Å; V27-L178 HydrophobicContact CB-CD2 4.19Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.11Å; T30-L178 HydrophobicContact CG2-CD2 4.08Å; W50-L178 HydrophobicContact CD2-CD1 4.34Å; W50-L178 HydrophobicContact CH2-CD1 4.33Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.15Å; W50-L178 HydrophobicContact CZ2-CG 4.4Å; Y170-L178 WeakPolarHBondContact O-CD1 3.12Å; L171-L178 HydrophobicContact CD2-CB 4.12Å; L171-L178 HydrophobicContact CD2-CD1 4.48Å; G174-L178 PolarHBondContact O-N 3.43Å
179Q95.5Very high97.7Very high108 Ų10860.7 Ų60.751%0.50529%0.294SS..THydrogen-bonded Turntrans-102.37.2178.4-57.5-175.140.500112.7L171 K175 T177L171-Q179 HydrophobicContact CD2-CG 4.42Å; L171-Q179 PolarHBondContact O-NE2 2.86Å; K175-Q179 PolarHBondContact O-N 2.98Å; T177-Q179 VanDerWaalsContact C-N 3.27Å; T177-Q179 PolarHBondContact O-N 3.42Å
180R96.9Very high97.7Very high112 Ų11257.7 Ų57.742%0.42329%0.285SS..  trans-102.9123.2176.9-168.9-17776.2-1395.8110.1E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 2.8Å; T177-R180 WeakPolarHBondContact O-CB 3.43Å; T177-R180 PolarHBondContact O-N 3.17Å; R180-D182 IonicContact CZ-OD1 3.57Å; R180-D182 IonicContact CZ-OD2 3.62Å; R180-D182 IonicContact NE-OD1 2.81Å; R180-D182 PolarHBondContact NE-OD1 2.93Å; R180-D182 IonicContact NE-OD2 3.57Å; R180-D182 IonicContact NH2-OD1 3.56Å; R180-D182 IonicContact NH2-OD2 2.63Å; R180-D182 PolarHBondContact NH2-OD2 3.15Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å
181A98.1Very high97.6Very high30 Ų3061.5 Ų61.525%0.24830%0.302CS..  trans-90127.1166.500000109.6Y208 E263A181-Y208 CarbonylContact C-O 3.57Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.26Å; A181-E263 HydrophobicContact CB-CG 3.94Å; A181-E263 WeakPolarHBondContact CB-OE1 3.48Å
182D98.4Very high97.5Very high35 Ų3565.6 Ų65.619%0.18733%0.33CS..BIsolated β-bridgetrans-98.8114.9174.6-66.9-35.5000107.3R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.57Å; R180-D182 IonicContact CZ-OD2 3.62Å; R180-D182 IonicContact NE-OD1 2.81Å; R180-D182 PolarHBondContact NE-OD1 2.93Å; R180-D182 IonicContact NE-OD2 3.57Å; R180-D182 IonicContact NH2-OD1 3.56Å; R180-D182 IonicContact NH2-OD2 2.63Å; R180-D182 PolarHBondContact NH2-OD2 3.15Å; D182-F207 CarbonylContact O-C 3.56Å; D182-F207 WeakPolarHBondContact O-CA 3.04Å; D182-F207 WeakPolarHBondContact O-CB 3.08Å; D182-Y208 PolarHBondContact N-O 2.87Å; D182-Y208 PolarHBondContact O-N 2.9Å; D182-H262 PolarHBondContact O-CE1 2.97Å
183P98.6Very high97.3Very high62 Ų6265 Ų6540%0.40333%0.334SS..  trans-70.2150.1-176.326.1-33.1000112.4K185 L265P183-K185 PolarHBondContact O-N 3.42Å; P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.42Å
184P98.8Very high97.2Very high9 Ų965.4 Ų65.46%0.05834%0.34CS..  trans-67135.217928.4-35.5000111.7T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-A204 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.99Å; P184-F207 HydrophobicContact CB-CG 4.19Å; P184-I212 HydrophobicContact CB-CD1 3.97Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; P184-V260 HydrophobicContact CG-CG1 3.92Å; P184-H262 HydrophobicContact CG-CB 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å
185K98.8Very high96.9Very high159 Ų15972.5 Ų72.569%0.69138%0.377SS*.EExtended strand (participates in β ladder)trans-80.9114.3162.8-62.7174.6-173.3171.40107.7P183 L205P183-K185 PolarHBondContact O-N 3.42Å; K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 3.38Å
186T98.8Very high96.8Very high35 Ų3574.3 Ų74.322%0.21539%0.387CS..EExtended strand (participates in β ladder)trans-113.2143.8-171.753.10000112.3P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; T186-W203 WeakPolarHBondContact CA-O 3.39Å; T186-A204 HydrophobicContact CG2-CB 4.33Å; T186-V260 HydrophobicContact CG2-CB 4.33Å; T186-V260 HydrophobicContact CG2-CG1 4.06Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.36Å; T186-L271 WeakPolarHBondContact OG1-CD2 3.36Å
187H98.6Very high96.9Very high80 Ų8071.2 Ų71.237%0.3737%0.372SS..EExtended strand (participates in β ladder)trans-159159.4171.963.9-75.8000110.2W203H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.38Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 3.48Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 3.2Å
188V98.8Very high97Very high22 Ų2269.2 Ų69.213%0.13336%0.36CS..EExtended strand (participates in β ladder)trans-110.2133.7175-178.70000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.44Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; V188-R201 CarbonylContact C-O 3.55Å; V188-R201 WeakPolarHBondContact CA-O 3.14Å; V188-C202 HydrophobicContact CG2-CB 4.47Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.25Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; V188-W273 HydrophobicContact CG1-CB 3.91Å
189T98.5Very high97.1Very high33 Ų3370 Ų7020%0.20237%0.365CS..EExtended strand (participates in β ladder)trans-111.2146.2174.250.50000109.7H191 L200 R201 W203T189-H191 PolarHBondContact OG1-NE2 3.04Å; T189-L200 WeakPolarHBondContact O-CA 3.19Å; T189-R201 PolarHBondContact N-O 2.97Å; T189-R201 PolarHBondContact O-N 3.11Å; T189-R201 WeakPolarHBondContact OG1-CB 3.37Å; T189-R201 PolarHBondContact OG1-O 3.11Å; T189-R201 VanDerWaalsContact OG1-O 3.12Å; T189-W203 PolarHBondContact OG1-NE1 3.02Å
190H98.1Very high97.2Very high49 Ų4964.9 Ų64.923%0.22734%0.341CS..EExtended strand (participates in β ladder)trans-120.7127.3-179.5170.9-91.6000109.6A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.28Å; H190-T199 WeakPolarHBondContact CA-O 3.47Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 3.93Å; H190-W273 HydrophobicContact CB-CD2 3.84Å; H190-W273 VanDerWaalsContact CB-CE2 3.43Å; H190-W273 HydrophobicContact CB-CG 3.96Å; H190-W273 HydrophobicContact CB-CZ2 3.94Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.76Å; H190-W273 AromaticContact ND1-CZ2 3.84Å
191H97Very high97.3Very high82 Ų8262.1 Ų62.138%0.3833%0.331SS..EExtended strand (participates in β ladder)trans-130105.5-178.6-57.5-70.1000109.7T189 V193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 3.04Å; H191-V193 PolarHBondContact O-N 2.72Å; H191-A198 CarbonylContact O-C 3.51Å; H191-A198 WeakPolarHBondContact O-CA 3.17Å; H191-T199 PolarHBondContact N-O 2.98Å; H191-T199 PolarHBondContact O-N 3.21Å; H191-R201 PolarHBondContact CD2-NH1 3.24Å; H191-R201 VanDerWaalsContact CD2-NH1 3.3Å; H191-R201 PolarHBondContact NE2-NH1 2.61Å; H191-R201 VanDerWaalsContact NE2-NH1 3.16Å
192P95.8Very high97.3Very high101 Ų10160.7 Ų60.766%0.65632%0.319SS*.EExtended strand (participates in β ladder)trans-57.5131.8172.7-21.631.8000110.8
193V94.4Very high97.4Very high93 Ų9361.4 Ų61.456%0.56432%0.319SS*.  trans-106.1-40.4176.4-178.80000110.1H191 E197 T199H191-V193 PolarHBondContact O-N 2.72Å; V193-E197 PolarHBondContact N-O 3.02Å; V193-T199 WeakPolarHBondContact CG2-OG1 2.79Å
194S94.6Very high97.4Very high54 Ų5458.4 Ų58.438%0.37830%0.3SS..SBendtrans-148.4-178.4175.471.90000110.6H196 E197S194-H196 PolarHBondContact O-N 3.32Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.87Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; S194-E197 PolarHBondContact N-O 3.03Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 PolarHBondContact OG-N 3.29Å
195D92.4Very high97.4Very high152 Ų15260.2 Ų60.281%0.81331%0.309SS*.SBendtrans-65.2-9.8172.2-65.6-19.5000113.3
196H94.6Very high97.4Very high142 Ų14253.7 Ų53.766%0.65729%0.287SS*.SBendtrans-117.2-15.9-175-54-41.6000113.3S194 P249 S250S194-H196 PolarHBondContact O-N 3.32Å; S194-H196 VanDerWaalsContact O-N 3.15Å; S194-H196 PolarHBondContact OG-N 2.87Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.41Å; H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.35Å
197E96.3Very high97.4Very high91 Ų9152 Ų5243%0.42528%0.276SS..EExtended strand (participates in β ladder)trans-144.1145.6-170.1-66.4-179.2158.200112.6V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 3.02Å; S194-E197 PolarHBondContact N-O 3.03Å; S194-E197 VanDerWaalsContact N-O 3.08Å; S194-E197 PolarHBondContact OG-N 3.29Å; E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.21Å; E197-S250 PolarHBondContact N-OG 2.83Å
198A97.5Very high97.4Very high1 Ų148.4 Ų48.41%0.00826%0.26CS..EExtended strand (participates in β ladder)trans-134.6154.3170.600000110.9H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.28Å; H191-A198 CarbonylContact O-C 3.51Å; H191-A198 WeakPolarHBondContact O-CA 3.17Å; A198-V247 WeakPolarHBondContact O-CA 3.48Å; A198-V248 PolarHBondContact N-O 3.5Å; A198-V248 PolarHBondContact O-N 3.09Å
199T98.4Very high97.4Very high21 Ų2148.1 Ų48.113%0.12926%0.258CS..EExtended strand (participates in β ladder)trans-93.1123.3169.5-55.30000109.6H190 H191 V193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.47Å; H191-T199 PolarHBondContact N-O 2.98Å; H191-T199 PolarHBondContact O-N 3.21Å; V193-T199 WeakPolarHBondContact CG2-OG1 2.79Å; T199-A245 HydrophobicContact CG2-CB 3.9Å; T199-V246 WeakPolarHBondContact CA-O 3.45Å
200L98.7Very high97.3Very high0 Ų047.4 Ų47.40%026%0.256CS..EExtended strand (participates in β ladder)trans-94.3123.4163.7-63.1-176.3000108.8V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.44Å; V188-L200 HydrophobicContact CG1-CD2 4.44Å; T189-L200 WeakPolarHBondContact O-CA 3.19Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.7Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.2Å; L200-A245 CarbonylContact O-C 3.51Å; L200-A245 WeakPolarHBondContact O-CA 3.35Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 3.18Å; L200-V248 HydrophobicContact CD1-CG1 4.01Å; L200-V248 HydrophobicContact CD1-CG2 4.04Å; L200-V248 HydrophobicContact CG-CG1 4.17Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.17Å; L200-E253 HydrophobicContact CD2-CG 4.32Å; L200-Y256 HydrophobicContact CD1-CG 4.48Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.17Å
201R98.8Very high97.4Very high54 Ų5452 Ų5220%0.20428%0.277CS..EExtended strand (participates in β ladder)trans-120.6117.7176.8-179.2-178.4-62.11120.1110.5V188 T189 H191 W203 W243 A244 A245V188-R201 CarbonylContact C-O 3.55Å; V188-R201 WeakPolarHBondContact CA-O 3.14Å; T189-R201 PolarHBondContact N-O 2.97Å; T189-R201 PolarHBondContact O-N 3.11Å; T189-R201 WeakPolarHBondContact OG1-CB 3.37Å; T189-R201 PolarHBondContact OG1-O 3.11Å; T189-R201 VanDerWaalsContact OG1-O 3.12Å; H191-R201 PolarHBondContact CD2-NH1 3.24Å; H191-R201 VanDerWaalsContact CD2-NH1 3.3Å; H191-R201 PolarHBondContact NE2-NH1 2.61Å; H191-R201 VanDerWaalsContact NE2-NH1 3.16Å; R201-W203 VanDerWaalsContact CD-CE2 3.41Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.2Å; R201-A244 WeakPolarHBondContact CA-O 3.38Å; R201-A245 HydrophobicContact CB-CB 4.01Å; R201-A245 HydrophobicContact CG-CB 4.15Å
202C98.8Very high97.4Very high0 Ų048.7 Ų48.70%026%0.262CS..EExtended strand (participates in β ladder)trans-91123.3175.3-173.50000109.9V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.47Å; C202-W216 HydrophobicContact CB-CZ2 3.65Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.26Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 3.5Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.47Å; C202-C258 WeakPolarHBondContact SG-CB 3.21Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.94Å
203W98.8Very high97.6Very high49 Ų4946.6 Ų46.619%0.18625%0.247CC..EExtended strand (participates in β ladder)trans-105142.7-179.4-71.791.6000111T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.39Å; H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.38Å; H187-W203 AromaticContact CE1-CD1 3.92Å; H187-W203 AromaticContact CE1-CG 3.7Å; H187-W203 PolarHBondContact N-O 3.48Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.76Å; H187-W203 PolarHBondContact O-N 3.2Å; T189-W203 PolarHBondContact OG1-NE1 3.02Å; R201-W203 VanDerWaalsContact CD-CE2 3.41Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.48Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.92Å; W203-W243 HydrophobicContact CE3-CG 4.22Å; W203-W243 HydrophobicContact CG-CB 4.4Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 HydrophobicContact CZ2-CG 4.44Å; W203-W243 HydrophobicContact CZ3-CB 4.22Å; W203-W243 AromaticContact CZ3-CD1 3.39Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å
204A98.9Very high97.8Very high0 Ų042.5 Ų42.50%022%0.222CC..EExtended strand (participates in β ladder)trans-125.6123.1162.300000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.86Å; 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 3.41Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; A204-L214 HydrophobicContact CB-CD1 4.01Å; A204-L214 HydrophobicContact CB-CD2 4.09Å; A204-L214 HydrophobicContact CB-CG 4.48Å; A204-Q241 WeakPolarHBondContact O-CA 3.45Å; A204-K242 PolarHBondContact N-O 2.85Å; A204-K242 PolarHBondContact O-N 3.43Å; A204-K242 VanDerWaalsContact O-O 3.13Å
205L98.8Very high98Very high47 Ų4741.8 Ų41.825%0.24622%0.216CC..EExtended strand (participates in β ladder)trans-130.5147.7-175.1-58.8175.8000111.2K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 2.84Å; K185-L205 PolarHBondContact O-N 3.38Å; W203-L205 HydrophobicContact CE3-CD2 3.87Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.92Å; L205-Q241 HydrophobicContact CD2-CB 3.83Å; L205-Q241 HydrophobicContact CD2-CG 3.59Å
206G98.5Very high98.3Very high22 Ų2234.6 Ų34.623%0.22718%0.177CC..EExtended strand (participates in β ladder)trans71.326.6167.500000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.45Å; G206-F240 PolarHBondContact N-O 2.85Å
207F98.8Very high98.5Very high0 Ų029.8 Ų29.80%016%0.155CC..EExtended strand (participates in β ladder)trans-97.7153.5-179.359.9-87.2000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.56Å; D182-F207 WeakPolarHBondContact O-CA 3.04Å; D182-F207 WeakPolarHBondContact O-CB 3.08Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.99Å; P184-F207 HydrophobicContact CB-CG 4.19Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.41Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.92Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.4Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.22Å; F207-I212 HydrophobicContact CD2-CD1 3.93Å; F207-I212 HydrophobicContact CD2-CG2 4.46Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE1-CG2 4.45Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.54Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.39Å; F207-F240 VanDerWaalsContact CD1-O 3.27Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.3Å; F207-F240 WeakPolarHBondContact CE1-O 3.35Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.59Å; F207-F240 PolarHBondContact N-O 3.27Å; F207-F240 PolarHBondContact O-N 3.24Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.8Å
208Y98.6Very high98.5Very high4 Ų428.8 Ų28.82%0.01615%0.148CC..BIsolated β-bridgetrans-149.5137.1171.7177.1-82.7000108.2D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.9Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.47Å; T30-Y208 PolarHBondContact OG1-OH 3.45Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å; A181-Y208 CarbonylContact C-O 3.57Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.26Å; D182-Y208 PolarHBondContact N-O 2.87Å; D182-Y208 PolarHBondContact O-N 2.9Å; Y208-R238 HydrophobicContact CD2-CG 3.9Å; Y208-R238 WeakPolarHBondContact CD2-O 3.43Å; Y208-R238 HydrophobicContact CE2-CG 4.05Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.25Å; Y208-F240 HydrophobicContact CD2-CE2 4.03Å; Y208-F240 HydrophobicContact CE2-CE2 4.5Å; Y208-H262 PolarHBondContact O-CE1 2.85Å; Y208-H262 PolarHBondContact O-NE2 2.62Å
209P98.4Very high98.5Very high15 Ų1533.5 Ų33.510%0.09717%0.173CC..SBendcis-70.3-177.30.529.9-37.3000113.9D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CA 3.36Å; D29-P209 WeakPolarHBondContact OD2-CB 3.22Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.4Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.26Å; P209-H262 PolarHBondContact O-NE2 3.47Å; P209-E263 WeakPolarHBondContact CD-OE1 3.25Å; P209-E263 VanDerWaalsContact CG-CD 3.41Å; P209-E263 HydrophobicContact CG-CG 3.8Å; P209-E263 VanDerWaalsContact CG-OE1 3.31Å; P209-E263 WeakPolarHBondContact CG-OE1 3.42Å
210A98.4Very high98.3Very high19 Ų1934.7 Ų34.716%0.15719%0.189CC..SBendtrans-71-23.7-176.600000113.9D29 I212 T232 F240D29-A210 PolarHBondContact OD2-N 2.95Å; A210-I212 PolarHBondContact O-N 2.86Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.4Very high98.3Very high146 Ų14641.7 Ų41.768%0.68222%0.222SC*.  trans-66.8119.3-178.5-172.959.7-15100110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.26Å; E211-H262 PolarHBondContact O-CD2 3.48Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å
212I98.7Very high98.2Very high12 Ų1243.5 Ų43.56%0.06224%0.235CC..  trans-155.4144-178.4-162.9172.2000110.1P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.97Å; P184-I212 HydrophobicContact CG-CD1 4.04Å; A204-I212 HydrophobicContact CB-CD1 3.62Å; F207-I212 HydrophobicContact CD1-CD1 3.87Å; F207-I212 HydrophobicContact CD2-CB 4.22Å; F207-I212 HydrophobicContact CD2-CD1 3.93Å; F207-I212 HydrophobicContact CD2-CG2 4.46Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE1-CG2 4.45Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.92Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.54Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.17Å; F207-I212 HydrophobicContact CZ-CD1 3.88Å; F207-I212 HydrophobicContact CZ-CG2 3.55Å; A210-I212 PolarHBondContact O-N 2.86Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.65Å; I212-L214 HydrophobicContact CG1-CD1 3.64Å; I212-L214 HydrophobicContact CG2-CD1 3.97Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.32Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.14Å
213T98.6Very high98.1Very high56 Ų5644.9 Ų44.934%0.34424%0.242SC..EExtended strand (participates in β ladder)trans-113.7123.5174-54.80000109.7T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.02Å; T213-V260 WeakPolarHBondContact O-CA 3.37Å; T213-Q261 PolarHBondContact N-O 2.68Å; T213-Q261 PolarHBondContact O-N 2.8Å
214L98.5Very high97.9Very high7 Ų747.7 Ų47.74%0.03727%0.265CS..EExtended strand (participates in β ladder)trans-119.5121.6170.8-81.764.6000108.1A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 4.01Å; A204-L214 HydrophobicContact CB-CD2 4.09Å; A204-L214 HydrophobicContact CB-CG 4.48Å; I212-L214 HydrophobicContact CB-CD1 4.39Å; I212-L214 HydrophobicContact CD1-CD1 3.65Å; I212-L214 HydrophobicContact CG1-CD1 3.64Å; I212-L214 HydrophobicContact CG2-CD1 3.97Å; L214-L229 HydrophobicContact CB-CD1 4.37Å; L214-K242 HydrophobicContact CD1-CD 4.14Å; L214-K242 HydrophobicContact CD2-CB 4.37Å; L214-K242 HydrophobicContact CD2-CG 4.42Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; L214-H259 WeakPolarHBondContact CA-O 3.35Å; L214-V260 HydrophobicContact CD1-CG1 4.27Å; L214-V260 HydrophobicContact CG-CG2 4.37Å
215T98.5Very high97.7Very high40 Ų4056.8 Ų56.825%0.24531%0.307CS..EExtended strand (participates in β ladder)trans-131.5145.9176.156.40000111.2T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.02Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.36Å; T215-H259 PolarHBondContact N-O 2.92Å; T215-H259 PolarHBondContact O-N 2.64Å
216W98.7Very high97.5Very high1 Ų160 Ų600%0.00432%0.324CS..EExtended strand (participates in β ladder)trans-100.5137.5167.8-82.8105.4000109.8V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.25Å; L200-W216 HydrophobicContact CB-CH2 3.7Å; L200-W216 HydrophobicContact CB-CZ2 3.76Å; L200-W216 HydrophobicContact CB-CZ3 4.48Å; L200-W216 HydrophobicContact CD1-CH2 4.05Å; L200-W216 HydrophobicContact CD1-CZ3 4.2Å; C202-W216 HydrophobicContact CB-CZ2 3.65Å; W216-Q223 HydrophobicContact CB-CB 4.33Å; W216-Q223 PolarHBondContact O-N 3.11Å; W216-A244 PolarHBondContact NE1-O 2.83Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.68Å; W216-V246 HydrophobicContact CE3-CG2 4.11Å; 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-T257 WeakPolarHBondContact CA-O 3.46Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å
217Q98.6Very high97.5Very high41 Ų4160 Ų6019%0.19232%0.32CS..EExtended strand (participates in β ladder)trans-120.1144.8170.3-73.7-177.1-8.400110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.45Å; Q217-E221 WeakPolarHBondContact CA-O 3.28Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.22Å; Q217-D222 PolarHBondContact NE2-OD1 3.21Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.48Å; Q217-T257 PolarHBondContact N-O 3.31Å; Q217-T257 PolarHBondContact O-N 3.12Å; Q217-H259 PolarHBondContact OE1-NE2 2.85Å
218R98.2Very high97.5Very high70 Ų7065.5 Ų65.526%0.26435%0.346SS..EExtended strand (participates in β ladder)trans-115.6120167.6-176.6-172.9-176.2177.5-1.7108.2G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.33Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.45Å; R218-Q223 HydrophobicContact CB-CG 3.98Å; R218-E252 IonicContact CZ-OE2 2.92Å; R218-E252 IonicContact NE-OE2 2.71Å; R218-E252 IonicContact NH2-OE1 3.83Å; R218-E252 IonicContact NH2-OE2 3.26Å; R218-E252 PolarHBondContact NH2-OE2 3.11Å; R218-R255 WeakPolarHBondContact CA-O 3.25Å; R218-R255 HydrophobicContact CG-CB 4.44Å; R218-Y256 HydrophobicContact CB-CD1 4.03Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.33Å; R218-Y256 HydrophobicContact CG-CD1 4.41Å; R218-Y256 HydrophobicContact CG-CE1 3.96Å; R218-Y256 HydrophobicContact CG-CE2 4.14Å; R218-Y256 PolarHBondContact NE-OH 3.28Å
219D97.1Very high97.4Very high100 Ų10069.6 Ų69.654%0.53537%0.368SS..THydrogen-bonded Turntrans51.728-175.7-53.2-49000114R255D219-R255 PolarHBondContact N-O 3.02Å; D219-R255 WeakPolarHBondContact OD1-CB 3.46Å; D219-R255 IonicContact OD1-NE 3.98Å; D219-R255 PolarHBondContact OD1-NE 2.94Å; D219-R255 IonicContact OD2-CZ 3.23Å; D219-R255 IonicContact OD2-NE 2.82Å; D219-R255 PolarHBondContact OD2-NE 3.01Å; D219-R255 IonicContact OD2-NH2 3.65Å; D219-R255 PolarHBondContact OD2-NH2 3.08Å
220G94.4Very high97.4Very high46 Ų4670.5 Ų70.547%0.47437%0.373SS..THydrogen-bonded Turntrans92.8-3.5-177.800000115.6R218R218-G220 PolarHBondContact O-N 3.33Å
221E97.5Very high97.4Very high146 Ų14677.8 Ų77.868%0.68240%0.404SS*.EExtended strand (participates in β ladder)trans-99.3130.6177.8-62.2-160.9169.200112.7Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.45Å; Q217-E221 WeakPolarHBondContact CA-O 3.28Å; R218-E221 PolarHBondContact N-O 3.16Å; R218-E221 PolarHBondContact O-N 3.45Å; E221-Q223 PolarHBondContact O-NE2 2.85Å
222D97.3Very high97.4Very high92 Ų9273 Ų7349%0.49238%0.384SS..EExtended strand (participates in β ladder)trans-62.7133.2-178.2-71.1-16.6000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.22Å; Q217-D222 PolarHBondContact NE2-OD1 3.21Å
223Q97.2Very high97.4Very high30 Ų3077.3 Ų77.314%0.1440%0.4CS..  trans-101.939.8-177.1-58.1-60.4-73.900112.2W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.33Å; W216-Q223 PolarHBondContact O-N 3.11Å; R218-Q223 HydrophobicContact CB-CG 3.98Å; E221-Q223 PolarHBondContact O-NE2 2.85Å; Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.19Å; Q223-D226 PolarHBondContact O-N 2.82Å; Q223-D226 VanDerWaalsContact O-N 3.14Å; Q223-T227 WeakPolarHBondContact O-CB 3.4Å; Q223-T227 PolarHBondContact O-N 3.47Å; Q223-T227 PolarHBondContact O-OG1 3.35Å; Q223-V246 HydrophobicContact CB-CG1 4.35Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T94.6Very high97.4Very high108 Ų10879.4 Ų79.466%0.66342%0.415SS*.THydrogen-bonded Turntrans-58.5-35.6-169.5-53.30000114
225Q94.9Very high97.3Very high190 Ų19081 Ų8189%0.88843%0.429SS*.THydrogen-bonded Turntrans-76.5-29.5-179.8-67-173.5-600113Q223Q223-Q225 VanDerWaalsContact C-N 3.29Å; Q223-Q225 PolarHBondContact O-N 3.19Å
226D94.4Very high97.2Very high114 Ų11482.9 Ų82.961%0.6146%0.456SS*.THydrogen-bonded Turntrans-97.2-1-176.7-55.4-60.5000112.6Q223Q223-D226 PolarHBondContact O-N 2.82Å; Q223-D226 VanDerWaalsContact O-N 3.14Å
227T97.5Very high97.1Very high24 Ų2488 Ų8815%0.14748%0.483CS..  trans-91.6119.4179.8-62.20000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.4Å; Q223-T227 PolarHBondContact O-N 3.47Å; Q223-T227 PolarHBondContact O-OG1 3.35Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 3.04Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; T227-A245 CarbonylContact C-O 3.59Å; T227-A245 WeakPolarHBondContact CA-O 3.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.45Å
228E98.1Very high97Very high115 Ų11588.9 Ų88.954%0.53749%0.485SS..EExtended strand (participates in β ladder)trans-75.7112.6162.9-172.4-174.8-172.300108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.48Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.42Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.5Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.33Å; E228-A245 PolarHBondContact O-N 3.08Å
229L98Very high97Very high90 Ų9086.4 Ų86.447%0.47148%0.477SS..EExtended strand (participates in β ladder)trans-119.8117.5-178-171.465.9000110.2L214 T227 A244L214-L229 HydrophobicContact CB-CD1 4.37Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 3.04Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V97.9Very high97.1Very high33 Ų3383 Ų8320%0.246%0.458CS..PPolyproline II helixtrans-81.5153.6175.6-66.10000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.46Å; V230-K242 WeakPolarHBondContact O-CE 3.35Å; V230-K242 PolarHBondContact O-NZ 2.98Å; V230-W243 HydrophobicContact CB-CZ2 4.39Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.74Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.31Å; V230-W243 PolarHBondContact N-O 3.4Å
231E98.1Very high97.3Very high173 Ų17383.4 Ų83.481%0.80845%0.447SS*.PPolyproline II helixtrans-56.3146.3166.8-68.2-173.4173.200111.1R233E231-R233 PolarHBondContact O-N 3.33Å
232T98.6Very high97.3Very high45 Ų4577.5 Ų77.528%0.27642%0.42SS..PPolyproline II helixtrans-65.7128.4172.2-57.10000108.6F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.89Å; A210-T232 HydrophobicContact CB-CG2 4.31Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; T232-K242 WeakPolarHBondContact OG1-CD 3.48Å; T232-K242 PolarHBondContact OG1-NZ 2.65Å
233R98.5Very high97.4Very high102 Ų10274.3 Ų74.339%0.38540%0.401SS..EExtended strand (participates in β ladder)trans-123.7144.8-173.964.5-173.1-177.4-163.12.9112.1E231 F240 Q241E231-R233 PolarHBondContact O-N 3.33Å; R233-F240 CarbonylContact O-C 3.57Å; R233-F240 WeakPolarHBondContact O-CA 3.2Å; R233-Q241 HydrophobicContact CG-CB 4.16Å; R233-Q241 WeakPolarHBondContact CG-O 3.34Å; R233-Q241 PolarHBondContact N-O 3.21Å; R233-Q241 PolarHBondContact O-N 3.2Å
234P98.3Very high97.5Very high101 Ų10172.9 Ų72.966%0.65639%0.394SS*.EExtended strand (participates in β ladder)trans-72.2141.3177.830.1-34.7000111.2F240P234-F240 HydrophobicContact CB-CE1 4.33Å
235A97.8Very high97.7Very high41 Ų4167.9 Ų67.934%0.33936%0.364SS..  trans-85.7-15.4174.100000113.3D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.37Å; A235-T239 WeakPolarHBondContact CB-O 3.04Å; A235-T239 WeakPolarHBondContact CB-OG1 2.95Å; A235-T239 PolarHBondContact N-O 2.88Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
236G96.2Very high97.8Very high78 Ų7859 Ų5980%0.80432%0.322SS*.SBendtrans93.5-5.5-179.100000114.8
237D96.1Very high98Very high109 Ų10957.5 Ų57.558%0.58332%0.317SS*.SBendtrans-114.829.2179.765.9-2.3000112.4A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.37Å; D237-T239 PolarHBondContact O-N 2.82Å; D237-T239 WeakPolarHBondContact OD1-CB 3.28Å; D237-T239 PolarHBondContact OD1-N 2.87Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 2.98Å
238R95.8Very high98Very high60 Ų6056.3 Ų56.323%0.22631%0.31CS..SBendtrans77.3-21.1-170.4-173.8-178.1172.8-130.1-13.1115.3T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 2.74Å; T177-R238 VanDerWaalsContact CB-NH1 3.26Å; T177-R238 PolarHBondContact O-NH1 3Å; T177-R238 PolarHBondContact O-NH2 3.49Å; Y208-R238 HydrophobicContact CD2-CG 3.9Å; Y208-R238 WeakPolarHBondContact CD2-O 3.43Å; Y208-R238 HydrophobicContact CE2-CG 4.05Å; Y208-R238 VanDerWaalsContact CZ-NH2 3.25Å
239T98.4Very high98Very high17 Ų1753 Ų5310%0.10430%0.298CS..  trans-86.1170-178.574.70000112.8G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.45Å; F207-T239 CarbonylContact O-C 3.53Å; F207-T239 WeakPolarHBondContact O-CA 3.39Å; A235-T239 WeakPolarHBondContact CB-O 3.04Å; A235-T239 WeakPolarHBondContact CB-OG1 2.95Å; A235-T239 PolarHBondContact N-O 2.88Å; D237-T239 PolarHBondContact O-N 2.82Å; D237-T239 WeakPolarHBondContact OD1-CB 3.28Å; D237-T239 PolarHBondContact OD1-N 2.87Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 2.98Å
240F98.8Very high97.9Very high28 Ų2851.5 Ų51.512%0.12330%0.295CS..EExtended strand (participates in β ladder)trans-120163.2-179.3-64.5-86.9000112D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.83Å; D29-F240 HydrophobicContact CB-CZ 3.76Å; G206-F240 PolarHBondContact N-O 2.85Å; F207-F240 VanDerWaalsContact CD1-O 3.27Å; F207-F240 WeakPolarHBondContact CD1-O 3.38Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.3Å; F207-F240 WeakPolarHBondContact CE1-O 3.35Å; F207-F240 HydrophobicContact CE2-CB 3.46Å; F207-F240 VanDerWaalsContact CE2-CB 3.46Å; F207-F240 HydrophobicContact CE2-CG 4.44Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.59Å; F207-F240 PolarHBondContact N-O 3.27Å; F207-F240 PolarHBondContact O-N 3.24Å; Y208-F240 HydrophobicContact CD2-CE2 4.03Å; Y208-F240 HydrophobicContact CE2-CE2 4.5Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.82Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.79Å; T232-F240 HydrophobicContact CG2-CD1 3.9Å; T232-F240 HydrophobicContact CG2-CG 4.12Å; R233-F240 CarbonylContact O-C 3.57Å; R233-F240 WeakPolarHBondContact O-CA 3.2Å; P234-F240 HydrophobicContact CB-CE1 4.33Å
241Q98.7Very high97.8Very high56 Ų5653.2 Ų53.226%0.26232%0.32SS..EExtended strand (participates in β ladder)trans-137.4146176-57.7-178.8900109.9A204 L205 R233 A235A204-Q241 WeakPolarHBondContact O-CA 3.45Å; L205-Q241 HydrophobicContact CD2-CB 3.83Å; L205-Q241 HydrophobicContact CD2-CG 3.59Å; R233-Q241 HydrophobicContact CG-CB 4.16Å; R233-Q241 WeakPolarHBondContact CG-O 3.34Å; R233-Q241 PolarHBondContact N-O 3.21Å; R233-Q241 PolarHBondContact O-N 3.2Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
242K98.8Very high97.7Very high22 Ų2247.4 Ų47.410%0.09629%0.292CS..EExtended strand (participates in β ladder)trans-152.6153.7174.3-163.5-179-176710109.2A204 F207 I212 L214 V230 T232A204-K242 PolarHBondContact N-O 2.85Å; A204-K242 PolarHBondContact O-N 3.43Å; A204-K242 VanDerWaalsContact O-O 3.13Å; F207-K242 HydrophobicContact CE1-CB 4.35Å; F207-K242 HydrophobicContact CZ-CB 4.1Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.61Å; L214-K242 HydrophobicContact CD1-CD 4.14Å; L214-K242 HydrophobicContact CD2-CB 4.37Å; L214-K242 HydrophobicContact CD2-CG 4.42Å; V230-K242 HydrophobicContact CG2-CG 4.46Å; V230-K242 WeakPolarHBondContact O-CE 3.35Å; V230-K242 PolarHBondContact O-NZ 2.98Å; T232-K242 WeakPolarHBondContact OG1-CD 3.48Å; T232-K242 PolarHBondContact OG1-NZ 2.65Å
243W98.8Very high97.7Very high25 Ų2546.3 Ų46.310%0.09528%0.284CS..EExtended strand (participates in β ladder)trans-142.6155.4168.260-99.2000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.98Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.2Å; C202-W243 CarbonylContact O-C 3.57Å; C202-W243 WeakPolarHBondContact O-CA 3.26Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.47Å; W203-W243 HydrophobicContact CD2-CB 3.92Å; W203-W243 HydrophobicContact CD2-CG 4.48Å; W203-W243 HydrophobicContact CE3-CB 3.84Å; W203-W243 AromaticContact CE3-CD1 3.92Å; W203-W243 HydrophobicContact CE3-CG 4.22Å; W203-W243 HydrophobicContact CG-CB 4.4Å; W203-W243 AromaticContact CH2-CD1 3.53Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 HydrophobicContact CZ2-CG 4.44Å; W203-W243 HydrophobicContact CZ3-CB 4.22Å; W203-W243 AromaticContact CZ3-CD1 3.39Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å; E228-W243 HydrophobicContact CB-CZ3 4.14Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.81Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.48Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.42Å; V230-W243 HydrophobicContact CB-CZ2 4.39Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.37Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.21Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.74Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.31Å; V230-W243 PolarHBondContact N-O 3.4Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
244A98.7Very high97.6Very high0 Ų046.6 Ų46.60%029%0.29CS..EExtended strand (participates in β ladder)trans-128.1133173.800000108.3R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.38Å; C202-A244 PolarHBondContact N-O 2.87Å; C202-A244 PolarHBondContact O-N 3.5Å; L214-A244 HydrophobicContact CB-CB 4Å; L214-A244 HydrophobicContact CD2-CB 4.35Å; W216-A244 PolarHBondContact NE1-O 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.89Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.5Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A98.6Very high97.6Very high3 Ų346.3 Ų46.33%0.02528%0.276CS..EExtended strand (participates in β ladder)trans-128146.4-179.800000112.3T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.9Å; L200-A245 CarbonylContact O-C 3.51Å; L200-A245 WeakPolarHBondContact O-CA 3.35Å; R201-A245 HydrophobicContact CB-CB 4.01Å; R201-A245 HydrophobicContact CG-CB 4.15Å; T227-A245 CarbonylContact C-O 3.59Å; T227-A245 WeakPolarHBondContact CA-O 3.4Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.33Å; E228-A245 PolarHBondContact O-N 3.08Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
246V98.4Very high97.6Very high4 Ų444.8 Ų44.82%0.02426%0.261CS..EExtended strand (participates in β ladder)trans-131.8145.2173.2-72.60000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.45Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 3.45Å; L200-V246 PolarHBondContact O-N 3.18Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.36Å; W216-V246 HydrophobicContact CD2-CG1 4.47Å; W216-V246 HydrophobicContact CD2-CG2 3.68Å; W216-V246 HydrophobicContact CE3-CG2 4.11Å; 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 4.35Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.45Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 4.05Å; V246-Y256 HydrophobicContact CG2-CE1 4.46Å
247V98.2Very high97.8Very high81 Ų8141.4 Ų41.449%0.49123%0.225SC..EExtended strand (participates in β ladder)trans-88127.7168.7-178.10000107.6E197 A198E197-V247 HydrophobicContact CB-CG1 3.97Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; A198-V247 WeakPolarHBondContact O-CA 3.48Å
248V97.6Very high97.9Very high0 Ų036.2 Ų36.20%020%0.197CC..EExtended strand (participates in β ladder)trans-126.1145.5-175.1-52.20000110.4E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.31Å; E197-V248 WeakPolarHBondContact CA-O 3.21Å; A198-V248 PolarHBondContact N-O 3.5Å; A198-V248 PolarHBondContact O-N 3.09Å; L200-V248 HydrophobicContact CD1-CG1 4.01Å; L200-V248 HydrophobicContact CD1-CG2 4.04Å; L200-V248 HydrophobicContact CG-CG1 4.17Å; 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 4.04Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.77Å; V248-Y256 HydrophobicContact CG1-CD2 3.59Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å
249P97.6Very high98Very high46 Ų4635.1 Ų35.130%0.29920%0.195SC..EExtended strand (participates in β ladder)trans-62.7140.1170.7-20.532.5000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.31Å; H196-P249 WeakPolarHBondContact O-CA 3.41Å; P249-G251 PolarHBondContact O-N 3.42Å; P249-E252 HydrophobicContact CB-CB 4.37Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 3.29Å
250S95.6Very high98Very high58 Ų5834.3 Ų34.341%0.40619%0.19SC..THydrogen-bonded Turntrans-58.9129.4176.5-61.90000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.35Å; E197-S250 PolarHBondContact N-OG 2.83Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å
251G95.4Very high98Very high69 Ų6938.1 Ų38.171%0.71121%0.208SC*.THydrogen-bonded Turntrans89.9-5.9-176.300000114.8P249 E253P249-G251 PolarHBondContact O-N 3.42Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.99Å; G251-E253 PolarHBondContact N-OE2 3.05Å
252E97.6Very high98Very high50 Ų5036.2 Ų36.223%0.23420%0.199CC..  trans-99.74.4175.6-65.4-160.9-174.900113.9R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 2.92Å; R218-E252 IonicContact NE-OE2 2.71Å; R218-E252 IonicContact NH2-OE1 3.83Å; R218-E252 IonicContact NH2-OE2 3.26Å; R218-E252 PolarHBondContact NH2-OE2 3.11Å; P249-E252 HydrophobicContact CB-CB 4.37Å; P249-E252 HydrophobicContact CB-CG 4.08Å; P249-E252 HydrophobicContact CG-CG 4.47Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 3.29Å; E252-Q254 PolarHBondContact O-N 2.78Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.48Å; E252-R255 PolarHBondContact O-N 3.17Å; E252-R255 IonicContact OE1-NH1 2.82Å; E252-R255 PolarHBondContact OE1-NH1 3.29Å; E252-R255 IonicContact OE2-CZ 3.7Å; E252-R255 IonicContact OE2-NE 3.17Å; E252-R255 IonicContact OE2-NH1 3.57Å; E252-R255 PolarHBondContact OE2-NH1 2.98Å; E252-Y256 HydrophobicContact CB-CE2 4.3Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å
253E97.4Very high98Very high22 Ų2241.5 Ų41.510%0.10322%0.224CC..G310 helixtrans-56.9-35.7-169.2-58.781-178.300112.6H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.93Å; L200-E253 HydrophobicContact CD1-CB 4.17Å; L200-E253 HydrophobicContact CD2-CG 4.32Å; V248-E253 HydrophobicContact CG2-CG 4.04Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å; G251-E253 WeakPolarHBondContact CA-OE2 3.43Å; G251-E253 VanDerWaalsContact N-CD 3.33Å; G251-E253 PolarHBondContact N-OE1 2.99Å; G251-E253 PolarHBondContact N-OE2 3.05Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.91Å; E253-Y256 PolarHBondContact O-N 3.08Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.19Å; E253-W273 HydrophobicContact CG-CE3 3.75Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å
254Q97.5Very high97.9Very high108 Ų10841.3 Ų41.351%0.50523%0.23SC..G310 helixtrans-71.7-16.2-178.9-64.7-58.2-46.500114.3E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 2.78Å; E252-Q254 VanDerWaalsContact O-N 3.09Å; Q254-Y256 PolarHBondContact O-N 2.89Å; Q254-R272 PolarHBondContact O-NE 3.41Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; Q254-W273 PolarHBondContact NE2-O 3.07Å
255R98.1Very high97.9Very high95 Ų9542.6 Ų42.636%0.35824%0.237SC..G310 helixtrans-73.4-18.4172.3-64.2173.865.5-177.12.8112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.25Å; R218-R255 HydrophobicContact CG-CB 4.44Å; D219-R255 PolarHBondContact N-O 3.02Å; D219-R255 WeakPolarHBondContact OD1-CB 3.46Å; D219-R255 IonicContact OD1-NE 3.98Å; D219-R255 PolarHBondContact OD1-NE 2.94Å; D219-R255 IonicContact OD2-CZ 3.23Å; D219-R255 IonicContact OD2-NE 2.82Å; D219-R255 PolarHBondContact OD2-NE 3.01Å; D219-R255 IonicContact OD2-NH2 3.65Å; D219-R255 PolarHBondContact OD2-NH2 3.08Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.48Å; E252-R255 PolarHBondContact O-N 3.17Å; E252-R255 IonicContact OE1-NH1 2.82Å; E252-R255 PolarHBondContact OE1-NH1 3.29Å; E252-R255 IonicContact OE2-CZ 3.7Å; E252-R255 IonicContact OE2-NE 3.17Å; E252-R255 IonicContact OE2-NH1 3.57Å; E252-R255 PolarHBondContact OE2-NH1 2.98Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.91Å
256Y98.5Very high97.9Very high9 Ų948.8 Ų48.84%0.03528%0.276CS..EExtended strand (participates in β ladder)trans-96.5132.4-177.9-67-98.1000111.4L200 Q217 R218 Q223 V246 V248 E252 E253 Q254L200-Y256 HydrophobicContact CD1-CG 4.48Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.48Å; R218-Y256 HydrophobicContact CB-CD1 4.03Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.33Å; R218-Y256 HydrophobicContact CG-CD1 4.41Å; R218-Y256 HydrophobicContact CG-CE1 3.96Å; R218-Y256 HydrophobicContact CG-CE2 4.14Å; R218-Y256 PolarHBondContact NE-OH 3.28Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4.05Å; V246-Y256 HydrophobicContact CG2-CE1 4.46Å; V248-Y256 HydrophobicContact CB-CD2 4.02Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.77Å; V248-Y256 HydrophobicContact CG1-CD2 3.59Å; V248-Y256 HydrophobicContact CG1-CE1 3.66Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.73Å; E252-Y256 HydrophobicContact CB-CE2 4.3Å; E252-Y256 WeakPolarHBondContact O-CD2 3.46Å; E253-Y256 PolarHBondContact O-N 3.08Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 2.89Å
257T98.6Very high97.8Very high8 Ų856.3 Ų56.35%0.04931%0.309CS..EExtended strand (participates in β ladder)trans-126.9131.3174.643.70000110.9W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.46Å; Q217-T257 PolarHBondContact N-O 3.31Å; Q217-T257 PolarHBondContact O-N 3.12Å; T257-H259 PolarHBondContact OG1-NE2 3.01Å; T257-T270 HydrophobicContact CG2-CG2 3.8Å; T257-L271 CarbonylContact C-O 3.53Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.33Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.33Å
258C98.7Very high97.8Very high0 Ų056.2 Ų56.20%031%0.31CS..EExtended strand (participates in β ladder)trans-88.6131.6168.4175.80000109.6C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.47Å; C202-C258 WeakPolarHBondContact SG-CB 3.21Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 2.94Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.36Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.1Å; W216-C258 HydrophobicContact CH2-CB 3.98Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.01Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 3.07Å; C258-L271 PolarHBondContact O-N 3.19Å
259H98.6Very high97.9Very high36 Ų3659.1 Ų59.117%0.16733%0.325CS..EExtended strand (participates in β ladder)trans-111.7134.1174.7-64-96.4000110.6L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.35Å; T215-H259 PolarHBondContact N-O 2.92Å; T215-H259 PolarHBondContact O-N 2.64Å; Q217-H259 PolarHBondContact OE1-NE2 2.85Å; T257-H259 PolarHBondContact OG1-NE2 3.01Å; H259-L269 CarbonylContact C-O 3.59Å; H259-L269 VanDerWaalsContact CA-O 3.29Å; H259-L269 WeakPolarHBondContact CA-O 3.45Å; H259-T270 PolarHBondContact CE1-OG1 2.84Å; H259-T270 PolarHBondContact ND1-OG1 3.38Å; H259-T270 VanDerWaalsContact ND1-OG1 3.12Å
260V98.8Very high97.9Very high0 Ų060.8 Ų60.80%033%0.334CS..EExtended strand (participates in β ladder)trans-126.3123.7-177.4-173.20000110P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.92Å; T186-V260 HydrophobicContact CG2-CB 4.33Å; T186-V260 HydrophobicContact CG2-CG1 4.06Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; T213-V260 WeakPolarHBondContact O-CA 3.37Å; L214-V260 HydrophobicContact CD1-CG1 4.27Å; L214-V260 HydrophobicContact CG-CG2 4.37Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.49Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.29Å; V260-L269 PolarHBondContact O-N 3.47Å; V260-L271 HydrophobicContact CG2-CD1 3.76Å
261Q98.7Very high98Very high108 Ų10859.5 Ų59.551%0.50532%0.323SS..EExtended strand (participates in β ladder)trans-119.4131.8173.6-56.5-179.3-5.200109.8I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.32Å; T213-Q261 PolarHBondContact N-O 2.68Å; T213-Q261 PolarHBondContact O-N 2.8Å; 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-157.1146.4179.5-178-97.1000108.9D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.97Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.8Å; Y208-H262 PolarHBondContact O-CE1 2.85Å; Y208-H262 PolarHBondContact O-NE2 2.62Å; P209-H262 PolarHBondContact O-NE2 3.47Å; E211-H262 PolarHBondContact O-CD2 3.48Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å; I212-H262 HydrophobicContact CD1-CB 4.4Å; I212-H262 HydrophobicContact CG1-CB 4.14Å; H262-G264 PolarHBondContact ND1-N 2.91Å; H262-G264 PolarHBondContact O-N 3.17Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3.38Å
263E97.8Very high97.9Very high134 Ų13467.4 Ų67.463%0.62633%0.329SS*.THydrogen-bonded Turntrans-63.1-28-176.561.7163-143.400113.9A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.94Å; A181-E263 WeakPolarHBondContact CB-OE1 3.48Å; P209-E263 WeakPolarHBondContact CD-OE1 3.25Å; P209-E263 VanDerWaalsContact CG-CD 3.41Å; P209-E263 HydrophobicContact CG-CG 3.8Å; P209-E263 VanDerWaalsContact CG-OE1 3.31Å; P209-E263 WeakPolarHBondContact CG-OE1 3.42Å; E263-L265 PolarHBondContact O-N 3.25Å
264G97.6Very high97.9Very high21 Ų2169.7 Ų69.722%0.21634%0.341CS..THydrogen-bonded Turntrans-72.7-8.9174.400000114.3H262H262-G264 PolarHBondContact ND1-N 2.91Å; H262-G264 PolarHBondContact O-N 3.17Å
265L98.4Very high98Very high27 Ų2767.7 Ų67.714%0.14133%0.332CS..  trans-94127.9177.2-66.5170.8000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.91Å; P183-L265 HydrophobicContact CB-CG 4.42Å; P184-L265 HydrophobicContact CG-CD1 3.91Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.26Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.33Å; H262-L265 PolarHBondContact O-N 3.38Å; E263-L265 PolarHBondContact O-N 3.25Å; L265-K267 WeakPolarHBondContact CB-O 3.5Å; L265-K267 PolarHBondContact O-N 2.77Å; L265-L269 HydrophobicContact CD1-CD1 4.09Å; L265-L269 HydrophobicContact CD1-CG 3.96Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P97.6Very high98Very high132 Ų13266.2 Ų66.286%0.85733%0.33SS*.SBendtrans-67.3-24.9177.127.5-34.6000112.7
267K97.6Very high97.9Very high162 Ų16269.5 Ų69.570%0.70435%0.348SS*.SBendtrans-147150.2174-64-177.7-177.8177.30108.8L265L265-K267 WeakPolarHBondContact CB-O 3.5Å; L265-K267 PolarHBondContact O-N 2.77Å
268P98.2Very high97.9Very high80 Ų8073.4 Ų73.452%0.51937%0.367SS..  trans-53.1145.2171.5-2635.4000112V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.49Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
269L98.4Very high97.8Very high61 Ų6178.3 Ų78.332%0.31939%0.391SS..EExtended strand (participates in β ladder)trans-96.5142.3174.5-60.7178.7000110T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.36Å; H259-L269 CarbonylContact C-O 3.59Å; H259-L269 VanDerWaalsContact CA-O 3.29Å; H259-L269 WeakPolarHBondContact CA-O 3.45Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.29Å; V260-L269 PolarHBondContact O-N 3.47Å; L265-L269 HydrophobicContact CD1-CD1 4.09Å; L265-L269 HydrophobicContact CD1-CG 3.96Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
270T98.5Very high97.8Very high80 Ų8081.3 Ų81.349%0.49141%0.407SS..EExtended strand (participates in β ladder)trans-119.9121169.6-55.60000108.3T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.8Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.48Å; H259-T270 PolarHBondContact CE1-OG1 2.84Å; H259-T270 PolarHBondContact ND1-OG1 3.38Å; H259-T270 VanDerWaalsContact ND1-OG1 3.12Å
271L98.1Very high97.7Very high31 Ų3187.5 Ų87.516%0.16244%0.438CS..EExtended strand (participates in β ladder)trans-117.4148.6-177.3-57.3102.8000110.8T186 V188 T257 C258 V260 L269T186-L271 WeakPolarHBondContact OG1-CD2 3.36Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; T257-L271 CarbonylContact C-O 3.53Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.33Å; C258-L271 HydrophobicContact CB-CB 4.38Å; C258-L271 PolarHBondContact N-O 3.07Å; C258-L271 PolarHBondContact O-N 3.19Å; V260-L271 HydrophobicContact CG2-CD1 3.76Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
272R97Very high97.6Very high139 Ų13985.8 Ų85.853%0.52543%0.433SS..  trans-125.2166166.2-67.5-170.9171.385.41.2108.6Q254 T257Q254-R272 PolarHBondContact O-NE 3.41Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; T257-R272 HydrophobicContact CG2-CG 3.61Å; T257-R272 VanDerWaalsContact CG2-NE 3.33Å; T257-R272 VanDerWaalsContact CG2-NH2 3.33Å
273W93.5Very high97.5Very high147 Ų14792.2 Ų92.256%0.55747%0.465SS*.  trans-71.60165.8175.854.3000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.91Å; H190-W273 HydrophobicContact CB-CD2 3.84Å; H190-W273 VanDerWaalsContact CB-CE2 3.43Å; H190-W273 HydrophobicContact CB-CG 3.96Å; H190-W273 HydrophobicContact CB-CZ2 3.94Å; H190-W273 VanDerWaalsContact CB-NE1 3.31Å; H190-W273 AromaticContact CG-CE2 3.7Å; H190-W273 AromaticContact CG-CZ2 3.76Å; H190-W273 AromaticContact ND1-CZ2 3.84Å; L200-W273 HydrophobicContact CD2-CB 3.9Å; L200-W273 HydrophobicContact CD2-CG 4.17Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.19Å; E253-W273 HydrophobicContact CG-CE3 3.75Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å; Q254-W273 PolarHBondContact NE2-O 3.07Å

Retrieved 273 of 273 residues in 81.6 ms (Link to these results)

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