A0A076VJD6_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A076VJD6, 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
1S95.7Very high98.5Very high103 Ų10338.3 Ų38.372%0.7221%0.205SC*.  0160.6038.60000107.3V102S1-V102 WeakPolarHBondContact CA-O 3.44Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.37Å
2H98.6Very high98.4Very high42 Ų4236.5 Ų36.519%0.19420%0.198CC..EExtended strand (participates in β ladder)trans-138.5160.2179.7-66.3-75.6000110.6D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 3.55Å; H2-D28 IonicContact CG-OD2 2.67Å; H2-D28 IonicContact ND1-OD1 2.72Å; H2-D28 IonicContact ND1-OD2 3.53Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.24Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 2.78Å; H2-V102 PolarHBondContact O-N 3.18Å; H2-L167 HydrophobicContact CB-CD1 4.37Å; H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.45Å
3S98.8Very high98.3Very high25 Ų2539.8 Ų39.818%0.17521%0.206CC..EExtended strand (participates in β ladder)trans-134.7148.8176.764.70000111.4V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; S3-D28 PolarHBondContact N-OD1 3.45Å; S3-D28 PolarHBondContact O-N 3.26Å; S3-C100 WeakPolarHBondContact CA-O 3.01Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å
4M98.9Very high97.9Very high1 Ų140.9 Ų40.91%0.00522%0.217CC..EExtended strand (participates in β ladder)trans-120.9125.8165.3-174.7170.766.400108.3Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.4Å; M4-Y6 HydrophobicContact CG-CE2 4.4Å; M4-Y6 HydrophobicContact SD-CE2 4.32Å; M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; M4-C100 PolarHBondContact N-O 2.9Å; M4-C100 PolarHBondContact O-N 3.39Å; M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.44Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.49Å; M4-L167 HydrophobicContact SD-CB 4.44Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.8Very high97.6Very high49 Ų4944.1 Ų44.119%0.18526%0.264CS..EExtended strand (participates in β ladder)trans-132138.7-177.9-58.4-62.5-177.580.65.9111F7 G25 Y26 Y98 D101 H112R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.84Å; R5-F7 HydrophobicContact CG-CZ 4.43Å; R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.35Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 3.3Å; R5-Y98 WeakPolarHBondContact CA-O 3.46Å; R5-D101 IonicContact CZ-OD1 2.81Å; R5-D101 IonicContact NE-OD1 2.74Å; R5-D101 PolarHBondContact NE-OD1 3.49Å; R5-D101 IonicContact NH2-OD1 3.48Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 3.16Å; R5-D101 PolarHBondContact NH2-OD2 2.88Å; R5-H112 PolarHBondContact NH2-NE2 2.77Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å
6Y98.9Very high97.4Very high9 Ų954.5 Ų54.54%0.03530%0.297CS..EExtended strand (participates in β ladder)trans-110.9136.4166.1-74.2-92.6000109.5M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.4Å; M4-Y6 HydrophobicContact CG-CE2 4.4Å; M4-Y6 HydrophobicContact SD-CE2 4.32Å; Y6-Y8 HydrophobicContact CD1-CE1 4.16Å; Y6-Y8 HydrophobicContact CG-CE1 4.39Å; Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.38Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.38Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.67Å; Y6-Y98 HydrophobicContact CD2-CE2 3.67Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.87Å
7F98.9Very high97.1Very high82 Ų8254.6 Ų54.636%0.3631%0.314SS..EExtended strand (participates in β ladder)trans-120.4117.8177.3-57.7-94.4000109.1R5 A23 V24 Y26 R96 M97R5-F7 HydrophobicContact CB-CD2 4.36Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.84Å; R5-F7 HydrophobicContact CG-CZ 4.43Å; F7-A23 WeakPolarHBondContact O-CA 3.27Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 3.08Å; F7-V24 PolarHBondContact O-N 3.01Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.46Å; F7-R96 WeakPolarHBondContact CA-O 3.37Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.05Å
8Y98.8Very high97Very high5 Ų556.5 Ų56.52%0.0232%0.319CS..EExtended strand (participates in β ladder)trans-108.4139.3177.9-63-3.6000109.4Y6 F21 I22 A23 N69 Y73 Q95 R96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.16Å; Y6-Y8 HydrophobicContact CG-CE1 4.39Å; Y8-F21 HydrophobicContact CD1-CZ 4.27Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.75Å; Y8-F21 HydrophobicContact CD2-CZ 3.75Å; Y8-F21 HydrophobicContact CE2-CZ 4.21Å; Y8-F21 HydrophobicContact CG-CE2 4.11Å; Y8-F21 AromaticContact CG-CZ 3.79Å; Y8-F21 HydrophobicContact CG-CZ 3.79Å; Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.52Å; Y8-A23 HydrophobicContact CG-CB 4.32Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.36Å; Y8-N69 PolarHBondContact OH-ND2 3.06Å; Y8-Y73 AromaticContact CD2-CE2 3.9Å; Y8-Y73 HydrophobicContact CD2-CE2 3.9Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.32Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.48Å; Y8-R96 PolarHBondContact N-O 3.16Å; Y8-R96 PolarHBondContact O-N 2.7Å; Y8-Y98 HydrophobicContact CD2-CE1 4.37Å; Y8-Y98 HydrophobicContact CE1-CE1 4.02Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 PolarHBondContact OH-OH 2.88Å
9T98.9Very high97Very high36 Ų3654.6 Ų54.622%0.22131%0.309CS..EExtended strand (participates in β ladder)trans-136.2120.6174.3-57.40000108.9M11 F21 I22 T93 Q95T9-M11 HydrophobicContact CG2-CG 3.91Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; T9-I22 PolarHBondContact N-O 2.66Å; T9-I22 PolarHBondContact O-N 2.73Å; T9-T93 HydrophobicContact CG2-CG2 4.01Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å
10A98.7Very high97.1Very high1 Ų155.6 Ų55.61%0.00831%0.308CS..EExtended strand (participates in β ladder)trans-113.5126.1171.500000109.8R20 F21 Y73 L77 T93 L94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.44Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; A10-Y73 HydrophobicContact CB-CD1 3.63Å; A10-Y73 HydrophobicContact CB-CG 4.05Å; A10-L77 HydrophobicContact CB-CD1 3.92Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.2Å; A10-L94 HydrophobicContact CB-CB 4.49Å; A10-L94 PolarHBondContact N-O 3.22Å; A10-L94 PolarHBondContact O-N 3.21Å
11M98.5Very high97.2Very high68 Ų6853 Ų5334%0.33529%0.294SS..EExtended strand (participates in β ladder)trans-122.4116.6-177.9-55.6177.9-49.400109.5T9 P19 R20 H92 T93T9-M11 HydrophobicContact CG2-CG 3.91Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; M11-P19 CarbonylContact O-C 3.52Å; M11-P19 WeakPolarHBondContact O-CA 3.27Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; M11-R20 HydrophobicContact CE-CB 4.39Å; M11-R20 PolarHBondContact N-O 3.07Å; M11-R20 PolarHBondContact O-N 3.31Å; M11-H92 WeakPolarHBondContact CA-O 3.43Å; M11-T93 HydrophobicContact CG-CG2 4.17Å
12S97.9Very high97.3Very high17 Ų1750 Ų5012%0.11927%0.269CS..  trans-69.7150.7170.973.80000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.83Å; S12-H92 PolarHBondContact N-O 3.28Å; S12-H92 PolarHBondContact OG-N 2.89Å; S12-H92 PolarHBondContact OG-O 3.09Å
13R96.3Very high97.3Very high79 Ų7948 Ų4830%0.29826%0.26SS..  trans-144.470.7179.951.6174175.6-160.4-8.5110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.35Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 3.1Å; R13-R16 PolarHBondContact O-N 2.87Å; R13-E18 PolarHBondContact NE-O 3.36Å; R13-E18 PolarHBondContact NH2-O 2.95Å; R13-E18 VanDerWaalsContact NH2-O 3.09Å; R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 IonicContact NH1-OD1 3.72Å; R13-D38 IonicContact NH1-OD2 3.73Å; R13-D38 PolarHBondContact NH1-OD2 2.64Å; R13-D38 IonicContact NH2-OD1 2.75Å; R13-D38 PolarHBondContact NH2-OD1 3.36Å; R13-D38 IonicContact NH2-OD2 2.94Å; R13-D38 PolarHBondContact NH2-OD2 2.64Å
14P93.2Very high97.4Very high56 Ų5648.1 Ų48.136%0.36426%0.259SS..THydrogen-bonded Turntrans-49.2132.2-176.1-26.934.9000112.3R16 E88 G90P14-R16 PolarHBondContact O-N 3.19Å; P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.27Å; P14-G90 WeakPolarHBondContact CG-O 3.49Å
15G93Very high97.4Very high89 Ų8948.1 Ų48.192%0.91826%0.259SS*.THydrogen-bonded Turntrans75.60.3-177.200000115.9R13R13-G15 PolarHBondContact O-N 3.35Å
16R94.5Very high97.4Very high210 Ų21049.1 Ų49.179%0.79226%0.264SS*.SBendtrans-124.824.3179-59-174.5-178.5178.60.8113.4R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.39Å; R13-R16 HydrophobicContact CG-CB 4.27Å; R13-R16 PolarHBondContact NE-O 3.1Å; R13-R16 PolarHBondContact O-N 2.87Å; P14-R16 PolarHBondContact O-N 3.19Å
17G92.8Very high97.4Very high57 Ų5748.7 Ų48.759%0.58826%0.262SS*.SBendtrans97.9-167.1179.500000113.8
18E95.6Very high97.3Very high88 Ų8846.3 Ų46.341%0.41125%0.253SS..SBendtrans-70.3157.5-179.1-70.5-62.8161.400112.3R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.36Å; R13-E18 PolarHBondContact NH2-O 2.95Å; R13-E18 VanDerWaalsContact NH2-O 3.09Å; E18-R20 PolarHBondContact O-N 2.77Å; E18-R74 WeakPolarHBondContact OE2-CD 3.07Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 2.95Å; E18-R78 IonicContact OE1-NH2 3.1Å; E18-R78 IonicContact OE2-NH2 3.43Å
19P97.2Very high97.3Very high20 Ų2049.1 Ų49.113%0.1327%0.268CS..PPolyproline II helixtrans-52.8135.4174.7-26.234.8000112.3M11 R74 L77M11-P19 CarbonylContact O-C 3.52Å; M11-P19 WeakPolarHBondContact O-CA 3.27Å; M11-P19 WeakPolarHBondContact O-CB 3.42Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.13Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.9Å
20R98.4Very high97.3Very high75 Ų7548.1 Ų48.128%0.28326%0.262SS..EExtended strand (participates in β ladder)trans-80.2132.3173.4-176.6-178.1-175.2179.6-1.5108.9A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 VanDerWaalsContact CA-O 3.28Å; A10-R20 WeakPolarHBondContact CA-O 3.44Å; M11-R20 HydrophobicContact CE-CB 4.39Å; M11-R20 PolarHBondContact N-O 3.07Å; M11-R20 PolarHBondContact O-N 3.31Å; E18-R20 PolarHBondContact O-N 2.77Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.99Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.81Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.74Å; R20-D36 IonicContact NH2-OD1 3.57Å; R20-D36 PolarHBondContact NH2-OD1 3.15Å; R20-D36 IonicContact NH2-OD2 2.96Å; R20-D36 PolarHBondContact NH2-OD2 3.29Å; R20-S37 WeakPolarHBondContact CA-OG 3.47Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.38Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.72Å
21F98.8Very high97.3Very high2 Ų250.6 Ų50.61%0.00927%0.274CS..EExtended strand (participates in β ladder)trans-114.5127.5175.6179.4-97.5000110.2Y8 T9 A10 A23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.27Å; Y8-F21 HydrophobicContact CD2-CE2 4.08Å; Y8-F21 AromaticContact CD2-CZ 3.75Å; Y8-F21 HydrophobicContact CD2-CZ 3.75Å; Y8-F21 HydrophobicContact CE2-CZ 4.21Å; Y8-F21 HydrophobicContact CG-CE2 4.11Å; Y8-F21 AromaticContact CG-CZ 3.79Å; Y8-F21 HydrophobicContact CG-CZ 3.79Å; T9-F21 WeakPolarHBondContact O-CA 3.5Å; A10-F21 HydrophobicContact CB-CD2 4.21Å; F21-A23 HydrophobicContact CE1-CB 3.82Å; F21-A23 HydrophobicContact CZ-CB 4.08Å; F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; F21-S37 PolarHBondContact N-OG 2.84Å; F21-S37 PolarHBondContact O-N 3.01Å; F21-S37 PolarHBondContact O-OG 3.13Å; F21-N69 HydrophobicContact CE1-CB 4.14Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 VanDerWaalsContact CD1-OG1 3.32Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; F21-Y73 HydrophobicContact CD2-CD1 4.44Å; F21-Y73 HydrophobicContact CD2-CD2 4.3Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.22Å; F21-Y73 AromaticContact CE2-CD2 3.75Å; F21-Y73 HydrophobicContact CE2-CD2 3.75Å; F21-Y73 HydrophobicContact CE2-CE1 4.46Å; F21-Y73 HydrophobicContact CE2-CE2 4Å; F21-Y73 AromaticContact CE2-CG 3.85Å; F21-Y73 HydrophobicContact CE2-CG 3.85Å
22I98.8Very high97.3Very high39 Ų3947.4 Ų47.420%0.226%0.258CS..EExtended strand (participates in β ladder)trans-124.1132.7175.6-57.7174.5000107.6Y8 T9 R20 V24 F35Y8-I22 CarbonylContact C-O 3.57Å; Y8-I22 WeakPolarHBondContact CA-O 3.45Å; T9-I22 PolarHBondContact N-O 2.66Å; T9-I22 PolarHBondContact O-N 2.73Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.36Å; I22-F35 WeakPolarHBondContact CA-O 3.45Å
23A98.8Very high97.4Very high0 Ų046.6 Ų46.60%025%0.252CS..EExtended strand (participates in β ladder)trans-125.2135.5170.300000109.6F7 Y8 F21 K34 F35F7-A23 WeakPolarHBondContact O-CA 3.27Å; Y8-A23 HydrophobicContact CD1-CB 3.41Å; Y8-A23 VanDerWaalsContact CD1-CB 3.41Å; Y8-A23 HydrophobicContact CE1-CB 3.52Å; Y8-A23 HydrophobicContact CG-CB 4.32Å; F21-A23 HydrophobicContact CE1-CB 3.82Å; F21-A23 HydrophobicContact CZ-CB 4.08Å; A23-K34 CarbonylContact O-C 3.42Å; A23-K34 WeakPolarHBondContact O-CA 3.46Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3.29Å; A23-F35 PolarHBondContact O-N 2.9Å
24V98.9Very high97.5Very high28 Ų2846.1 Ų46.117%0.1725%0.252CS..EExtended strand (participates in β ladder)trans-131.4142.8172.8-63.50000109.7Y6 F7 I22 Y26 Q31 V33 K34Y6-V24 CarbonylContact C-O 3.59Å; Y6-V24 WeakPolarHBondContact CA-O 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.83Å; F7-V24 HydrophobicContact CD2-CG2 4.32Å; F7-V24 PolarHBondContact N-O 3.08Å; F7-V24 PolarHBondContact O-N 3.01Å; I22-V24 HydrophobicContact CG2-CG1 4.36Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; V24-K34 HydrophobicContact CG1-CB 4.37Å; V24-K34 HydrophobicContact CG1-CG 4.14Å
25G98.8Very high97.7Very high0 Ų043.6 Ų43.60%024%0.235CC..EExtended strand (participates in β ladder)trans-116.5139.1176.700000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.59Å; R5-G25 WeakPolarHBondContact O-CA 3.35Å; G25-Q31 WeakPolarHBondContact O-CA 3.18Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 2.87Å; G25-V33 PolarHBondContact N-O 3.19Å; G25-V33 VanDerWaalsContact N-O 3.16Å
26Y98.9Very high98Very high71 Ų7140.4 Ų40.428%0.27820%0.198SC..EExtended strand (participates in β ladder)trans-126.5141.6178.3-77.8-102.1000110.9M4 R5 F7 V24 T30 Q31 F32M4-Y26 CarbonylContact C-O 3.53Å; M4-Y26 WeakPolarHBondContact CA-O 3.47Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 3.3Å; F7-Y26 AromaticContact CD2-CD2 3.98Å; F7-Y26 HydrophobicContact CD2-CD2 3.98Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.46Å; V24-Y26 HydrophobicContact CB-CE2 4.11Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.79Å; Y26-T30 WeakPolarHBondContact CA-O 3.3Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.07Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å; Y26-F32 VanDerWaalsContact N-CE1 3.33Å
27V98.9Very high98.2Very high0 Ų031.7 Ų31.70%017%0.169CC..EExtended strand (participates in β ladder)trans-110.7117.7156.5176.90000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.59Å; S3-V27 VanDerWaalsContact O-CA 3.31Å; S3-V27 WeakPolarHBondContact O-CA 3.34Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 3.27Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 2.97Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.12Å; V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V27-Y170 HydrophobicContact CG2-CD2 3.99Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.18Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å
28D98.5Very high98.4Very high32 Ų3232.2 Ų32.217%0.17116%0.158CC..THydrogen-bonded Turntrans48.2-125.6-166-50.6-41.7000110.5H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.33Å; H2-D28 IonicContact CE1-OD2 3.55Å; H2-D28 IonicContact CG-OD2 2.67Å; H2-D28 IonicContact ND1-OD1 2.72Å; H2-D28 IonicContact ND1-OD2 3.53Å; H2-D28 PolarHBondContact ND1-OD2 2.94Å; S3-D28 PolarHBondContact N-OD1 3.45Å; S3-D28 PolarHBondContact O-N 3.26Å; D28-T30 VanDerWaalsContact C-N 3.32Å
29D98.4Very high98.5Very high64 Ų6430.1 Ų30.134%0.34216%0.156SC..THydrogen-bonded Turntrans-90.911178.3-63.4-50.6000113.8V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.27Å; D29-Y208 HydrophobicContact CB-CE2 3.83Å; D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 WeakPolarHBondContact OD2-CB 3.36Å; D29-A210 PolarHBondContact OD2-N 2.87Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å
30T98.6Very high98.5Very high14 Ų1434.7 Ų34.79%0.08620%0.195CC..EExtended strand (participates in β ladder)trans-105.5111.4-177.6-58.40000111.4Y26 V27 D28 F32 A48 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.3Å; V27-T30 PolarHBondContact N-O 3.41Å; V27-T30 WeakPolarHBondContact O-CB 3.36Å; V27-T30 PolarHBondContact O-N 2.97Å; D28-T30 VanDerWaalsContact C-N 3.32Å; T30-F32 PolarHBondContact O-N 3.27Å; T30-A48 HydrophobicContact CG2-CB 4.49Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.28Å; T30-Y208 PolarHBondContact OG1-OH 3.15Å; T30-R238 PolarHBondContact OG1-NE 3.4Å
31Q98.6Very high98.5Very high54 Ų5434.9 Ų34.925%0.25221%0.208SC..EExtended strand (participates in β ladder)trans-67129.6172.6-168.4-179.50.600110.4V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.31Å; G25-Q31 WeakPolarHBondContact O-CA 3.18Å; Y26-Q31 HydrophobicContact CD1-CB 4.09Å; Y26-Q31 HydrophobicContact CD2-CG 4.4Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.34Å; Y26-Q31 HydrophobicContact CE2-CB 4.07Å; Y26-Q31 HydrophobicContact CE2-CG 3.89Å; Q31-V33 PolarHBondContact NE2-O 3.1Å; Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.56Å
32F98.8Very high98.4Very high0 Ų036.4 Ų36.40%022%0.218CC..EExtended strand (participates in β ladder)trans-119.3-22.3-179.274.7-84.2000114.5M4 Y6 G25 Y26 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.41Å; M4-F32 HydrophobicContact SD-CZ 4.34Å; Y6-F32 HydrophobicContact CE1-CZ 4.26Å; Y6-F32 HydrophobicContact CE2-CZ 4.38Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; G25-F32 WeakPolarHBondContact O-CD1 3.17Å; G25-F32 PolarHBondContact O-N 2.87Å; Y26-F32 VanDerWaalsContact N-CE1 3.33Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.12Å; T30-F32 PolarHBondContact O-N 3.27Å; F32-R47 PolarHBondContact O-N 2.98Å; F32-A48 HydrophobicContact CB-CB 4.11Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.95Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.14Å; F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 2.96Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CD2 4.42Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å
33V98.8Very high98.4Very high1 Ų141.8 Ų41.81%0.00624%0.236CC..EExtended strand (participates in β ladder)trans-141.8156.4176.6-71.80000113.1Y6 V24 G25 Q31 M44 A45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.38Å; G25-V33 PolarHBondContact N-O 3.19Å; G25-V33 VanDerWaalsContact N-O 3.16Å; Q31-V33 PolarHBondContact NE2-O 3.1Å; V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.64Å; V33-M44 HydrophobicContact CG1-CG 4.15Å; V33-M44 HydrophobicContact CG1-SD 4.37Å; V33-M44 HydrophobicContact CG2-SD 3.99Å; V33-A45 WeakPolarHBondContact CA-O 3.34Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34K98.8Very high98.4Very high69 Ų6942.2 Ų42.230%0.324%0.238SC..EExtended strand (participates in β ladder)trans-145.7137.5171.5-180174.8174.9179.40111.4A23 V24 M44 A45 R47A23-K34 CarbonylContact O-C 3.42Å; A23-K34 WeakPolarHBondContact O-CA 3.46Å; V24-K34 HydrophobicContact CG1-CB 4.37Å; V24-K34 HydrophobicContact CG1-CG 4.14Å; K34-M44 VanDerWaalsContact C-SD 3.53Å; K34-A45 PolarHBondContact N-O 3Å; K34-A45 PolarHBondContact O-N 3.45Å; K34-R47 HydrophobicContact CB-CG 3.99Å
35F98.9Very high98.4Very high2 Ų242.4 Ų42.41%0.00924%0.243CC..EExtended strand (participates in β ladder)trans-121.8143.8163.8179.7-85.5000109.8F21 I22 A23 P42 M44 S66 K67F21-F35 AromaticContact CD1-CD1 3.85Å; F21-F35 HydrophobicContact CD1-CD1 3.85Å; F21-F35 AromaticContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CD1-CE1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 4.19Å; I22-F35 WeakPolarHBondContact CA-O 3.45Å; A23-F35 HydrophobicContact CB-CB 4.27Å; A23-F35 PolarHBondContact N-O 3.29Å; A23-F35 PolarHBondContact O-N 2.9Å; F35-P42 HydrophobicContact CE1-CB 4.46Å; F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.6Å; F35-M44 HydrophobicContact CB-CE 4.1Å; F35-M44 HydrophobicContact CB-SD 3.93Å; F35-S66 VanDerWaalsContact CG-CB 3.46Å; F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.13Å
36D98.8Very high98.3Very high23 Ų2344.7 Ų44.712%0.12326%0.258CS..EExtended strand (participates in β ladder)trans-142.5119.4175.9-167.5-20000109.4R20 D38 A39R20-D36 IonicContact CZ-OD1 3.99Å; R20-D36 IonicContact CZ-OD2 2.67Å; R20-D36 IonicContact NE-OD1 3.81Å; R20-D36 PolarHBondContact NE-OD1 2.85Å; R20-D36 IonicContact NE-OD2 2.74Å; R20-D36 IonicContact NH2-OD1 3.57Å; R20-D36 PolarHBondContact NH2-OD1 3.15Å; R20-D36 IonicContact NH2-OD2 2.96Å; R20-D36 PolarHBondContact NH2-OD2 3.29Å; D36-D38 PolarHBondContact O-N 3.37Å; D36-D38 PolarHBondContact OD1-N 2.87Å; D36-D38 VanDerWaalsContact OD1-N 3.12Å; D36-A39 WeakPolarHBondContact O-CB 3.4Å; D36-A39 PolarHBondContact O-N 3.38Å
37S98.4Very high98.3Very high27 Ų2748.1 Ų48.119%0.18927%0.27CS..THydrogen-bonded Turntrans-65.9-21.3-178.668.70000113.3R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.47Å; F21-S37 PolarHBondContact N-OG 2.84Å; F21-S37 PolarHBondContact O-N 3.01Å; F21-S37 PolarHBondContact O-OG 3.13Å; S37-A39 VanDerWaalsContact C-N 3.34Å; S37-P42 WeakPolarHBondContact O-CG 3.41Å
38D97.9Very high98.3Very high68 Ų6848.3 Ų48.336%0.36427%0.272SS..THydrogen-bonded Turntrans-87.3-3179.4-78.96.5000112.9R13 R20 D36R13-D38 IonicContact CZ-OD1 3.67Å; R13-D38 IonicContact CZ-OD2 3.45Å; R13-D38 IonicContact NH1-OD1 3.72Å; R13-D38 IonicContact NH1-OD2 3.73Å; R13-D38 PolarHBondContact NH1-OD2 2.64Å; R13-D38 IonicContact NH2-OD1 2.75Å; R13-D38 PolarHBondContact NH2-OD1 3.36Å; R13-D38 IonicContact NH2-OD2 2.94Å; R13-D38 PolarHBondContact NH2-OD2 2.64Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.38Å; R20-D38 HydrophobicContact CG-CB 4.33Å; R20-D38 IonicContact NE-OD2 3.72Å; D36-D38 PolarHBondContact O-N 3.37Å; D36-D38 PolarHBondContact OD1-N 2.87Å; D36-D38 VanDerWaalsContact OD1-N 3.12Å
39A97.6Very high98.2Very high43 Ų4351.9 Ų51.936%0.35530%0.297SS..SBendtrans-63.2148.5173.300000110.8D36 S37 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.4Å; D36-A39 PolarHBondContact O-N 3.38Å; S37-A39 VanDerWaalsContact C-N 3.34Å; A39-S41 PolarHBondContact O-N 3.47Å; A39-S41 VanDerWaalsContact O-N 3.16Å; A39-P42 WeakPolarHBondContact O-CD 3.06Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.23Å
40A97.3Very high98.2Very high117 Ų11749.7 Ų49.797%0.96728%0.284SS*.SBendtrans-58.2-31.8179.100000113.1
41S96.9Very high98.2Very high79 Ų7949 Ų4955%0.55228%0.28SS*.SBendtrans-134.588.8171.4-174.10000108.5A39 R43A39-S41 PolarHBondContact O-N 3.47Å; A39-S41 VanDerWaalsContact O-N 3.16Å; S41-R43 PolarHBondContact O-N 2.82Å; S41-R43 VanDerWaalsContact O-N 3.13Å
42P97.6Very high98.1Very high34 Ų3452.5 Ų52.522%0.22130%0.296CS..  trans-62.7115.3-175.3-24.435.4000111.6F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.46Å; F35-P42 HydrophobicContact CE2-CB 3.79Å; F35-P42 HydrophobicContact CZ-CB 3.6Å; S37-P42 WeakPolarHBondContact O-CG 3.41Å; A39-P42 WeakPolarHBondContact O-CD 3.06Å; A39-P42 VanDerWaalsContact O-CG 3.29Å; A39-P42 WeakPolarHBondContact O-CG 3.23Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.46Å
43R98.3Very high98Very high152 Ų15258.1 Ų58.157%0.57432%0.322SS*.  trans-143.5152177.4-65.6-169.3176.3-155.2-4.1110S41 A45 T63S41-R43 PolarHBondContact O-N 2.82Å; S41-R43 VanDerWaalsContact O-N 3.13Å; R43-A45 PolarHBondContact O-N 3.49Å; R43-T63 HydrophobicContact CB-CG2 4.34Å; R43-T63 HydrophobicContact CG-CG2 4.19Å
44M98.6Very high98Very high8 Ų858.8 Ų58.84%0.03933%0.325CS..  trans-68.1123.6167.1-171.163.182.200107.6V33 K34 F35 W59 E62 T63 S66V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.64Å; V33-M44 HydrophobicContact CG1-CG 4.15Å; V33-M44 HydrophobicContact CG1-SD 4.37Å; V33-M44 HydrophobicContact CG2-SD 3.99Å; K34-M44 VanDerWaalsContact C-SD 3.53Å; F35-M44 HydrophobicContact CB-CE 4.1Å; F35-M44 HydrophobicContact CB-SD 3.93Å; M44-W59 HydrophobicContact CB-CE3 4.34Å; M44-W59 HydrophobicContact CG-CE3 4.25Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; M44-E62 HydrophobicContact CB-CB 3.91Å; M44-E62 HydrophobicContact CE-CB 4.41Å; M44-E62 HydrophobicContact CG-CB 3.92Å; M44-T63 PolarHBondContact N-OG1 3.15Å; M44-S66 WeakPolarHBondContact CE-OG 3.35Å
45A98.3Very high98Very high32 Ų3256.9 Ų56.926%0.26433%0.325SS..EExtended strand (participates in β ladder)trans-118.7141.7-174.800000111.1V33 K34 R43V33-A45 WeakPolarHBondContact CA-O 3.34Å; K34-A45 PolarHBondContact N-O 3Å; K34-A45 PolarHBondContact O-N 3.45Å; R43-A45 PolarHBondContact O-N 3.49Å
46P98.5Very high97.9Very high49 Ų4960.7 Ų60.732%0.31835%0.35SS..EExtended strand (participates in β ladder)trans-65.2148.3176.127.9-34.7000111.6I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.69Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.11Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R98.3Very high97.9Very high142 Ų14266.4 Ų66.454%0.53638%0.376SS..  trans-132.1-2174.2-61.8-65.3171.2-172.8-4.4113.5Q31 F32 K34Q31-R47 HydrophobicContact CG-CB 4.13Å; Q31-R47 HydrophobicContact CG-CG 4.34Å; Q31-R47 CarbonylContact O-C 3.56Å; F32-R47 PolarHBondContact O-N 2.98Å; K34-R47 HydrophobicContact CB-CG 3.99Å
48A97.7Very high97.9Very high5 Ų566 Ų664%0.04137%0.37CS..SBendtrans-135.7146.1173.200000110.5T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.49Å; F32-A48 HydrophobicContact CB-CB 4.11Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.85Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 2.86Å
49P97.8Very high97.9Very high106 Ų10664.6 Ų64.669%0.68836%0.36SS*.G310 helixtrans-59.9-38.1-176.9-25.934.8000113.8I51 E52P49-I51 PolarHBondContact O-N 3.32Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W97.8Very high98Very high19 Ų1967.2 Ų67.27%0.07237%0.368CS..G310 helixtrans-70-13.8-175.353-105.7000114.5V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CB-CZ2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.4Å; F32-W50 HydrophobicContact CB-CH2 3.13Å; F32-W50 HydrophobicContact CB-CZ2 3.35Å; F32-W50 HydrophobicContact CB-CZ3 3.95Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CH2 3.79Å; F32-W50 HydrophobicContact CD2-CZ3 4.06Å; F32-W50 AromaticContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CH2 3.41Å; F32-W50 VanDerWaalsContact CG-CH2 3.41Å; F32-W50 HydrophobicContact CG-CZ2 4.1Å; F32-W50 HydrophobicContact CG-CZ3 4.14Å; A48-W50 VanDerWaalsContact C-N 3.31Å; A48-W50 HydrophobicContact CB-CD2 4.19Å; A48-W50 HydrophobicContact CB-CG 4.4Å; A48-W50 HydrophobicContact CB-CZ2 4Å; A48-W50 PolarHBondContact O-N 2.85Å; W50-Q53 WeakPolarHBondContact O-CG 3.36Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CE3-CG 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.45Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 HydrophobicContact CZ3-CE1 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.58Å; W50-Y170 HydrophobicContact CZ3-CG 3.58Å; W50-N173 HydrophobicContact CB-CB 4.44Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.18Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å
51I98.3Very high98Very high0 Ų068.4 Ų68.40%035%0.347CS..G310 helixtrans-89.5-18.9173.9-163.771.1000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.45Å; F32-I51 HydrophobicContact CD2-CD1 4.02Å; F32-I51 HydrophobicContact CD2-CG1 4.05Å; F32-I51 HydrophobicContact CE2-CD1 4.36Å; F32-I51 VanDerWaalsContact O-CG2 3.29Å; F32-I51 WeakPolarHBondContact O-CG2 2.96Å; V33-I51 HydrophobicContact CG1-CG1 4.35Å; P46-I51 HydrophobicContact CB-CG2 3.69Å; A48-I51 WeakPolarHBondContact O-CG2 3.34Å; A48-I51 PolarHBondContact O-N 2.86Å; P49-I51 PolarHBondContact O-N 3.32Å; I51-Q53 PolarHBondContact O-N 3.23Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.39Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3Å; I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.17Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.44Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å
52E97.5Very high98.1Very high126 Ų12665.8 Ų65.859%0.58933%0.326SS*.THydrogen-bonded Turntrans-64.3-22.3-176.4-64.6-178.5-176.400113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.11Å; P49-E52 WeakPolarHBondContact O-CB 3.4Å; P49-E52 PolarHBondContact O-N 3.04Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 3.33Å
53Q96.9Very high98.1Very high119 Ų11964.6 Ų64.656%0.55632%0.319SS*.THydrogen-bonded Turntrans-73-11.9175.867.4177.612.600114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.36Å; I51-Q53 PolarHBondContact O-N 3.23Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 VanDerWaalsContact NE2-CB 3.31Å; Q53-N173 PolarHBondContact NE2-ND2 2.89Å; Q53-N173 PolarHBondContact NE2-OD1 2.98Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å
54E98.1Very high98.1Very high15 Ų1562.7 Ų62.77%0.0732%0.316CS..SBendtrans-66138.4175.4-63.5-59.7162.100110.7I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.64Å; I51-E54 HydrophobicContact CG1-CG 4.2Å; I51-E54 WeakPolarHBondContact O-CB 3.39Å; I51-E54 WeakPolarHBondContact O-CG 3.49Å; I51-E54 PolarHBondContact O-N 3Å; E52-E54 PolarHBondContact O-N 3.33Å; E54-Y58 HydrophobicContact CB-CD1 3.6Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.09Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; E54-W59 PolarHBondContact O-NE1 2.86Å; E54-R169 IonicContact OE1-CZ 2.87Å; E54-R169 IonicContact OE1-NE 3.97Å; E54-R169 PolarHBondContact OE1-NE 2.83Å; E54-R169 IonicContact OE1-NH2 2.79Å; E54-R169 PolarHBondContact OE1-NH2 3.32Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.27Å; E54-R169 IonicContact OE2-NE 4Å; E54-R169 IonicContact OE2-NH2 3.55Å; E54-R169 PolarHBondContact OE2-NH2 2.85Å; E54-N173 PolarHBondContact OE1-ND2 2.88Å
55G97.8Very high98.1Very high29 Ų2965.1 Ų65.130%0.29933%0.329SS..  trans-68.5167.6-175.100000114E57 Y58 W59G55-E57 PolarHBondContact O-N 3.04Å; G55-Y58 WeakPolarHBondContact O-CB 3.42Å; G55-Y58 PolarHBondContact O-N 2.8Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.25Å
56P98Very high98.1Very high82 Ų8263.6 Ų63.653%0.53232%0.316SS..Hα-helixtrans-57-32.3179.723.9-33000112.9Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.07Å; P56-W59 PolarHBondContact O-N 2.83Å; P56-D60 WeakPolarHBondContact O-CB 3.45Å; P56-D60 PolarHBondContact O-N 2.91Å
57E98.2Very high98.1Very high143 Ų14365.5 Ų65.567%0.66832%0.319SS*.Hα-helixtrans-62.3-35.9178.7-59.379.1-173.100112.4G55 R61G55-E57 PolarHBondContact O-N 3.04Å; E57-R61 WeakPolarHBondContact O-CB 3.46Å; E57-R61 PolarHBondContact O-N 2.85Å
58Y98.3Very high98.1Very high17 Ų1762 Ų627%0.06731%0.314CS..Hα-helixtrans-64.4-51.4174.3171.6-93.9000110.1I51 E54 G55 P56 D60 R61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.16Å; I51-Y58 HydrophobicContact CG1-CE1 4.17Å; E54-Y58 HydrophobicContact CB-CD1 3.6Å; E54-Y58 HydrophobicContact CB-CE1 4.25Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 4.09Å; E54-Y58 HydrophobicContact CG-CE1 4.33Å; E54-Y58 HydrophobicContact CG-CG 4.19Å; G55-Y58 WeakPolarHBondContact O-CB 3.42Å; G55-Y58 PolarHBondContact O-N 2.8Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 3.07Å; Y58-D60 PolarHBondContact O-N 3.12Å; Y58-R61 PolarHBondContact O-N 3.22Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.8Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.46Å; Y58-E62 WeakPolarHBondContact O-CG 3.37Å; Y58-E62 PolarHBondContact O-N 3.24Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.15Å; Y58-W166 HydrophobicContact CD2-CZ3 4.09Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 HydrophobicContact CE2-CZ3 4.06Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.32Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.25Å
59W98.6Very high98.1Very high40 Ų4063.2 Ų63.215%0.15232%0.32CS..Hα-helixtrans-64.5-39.2-177.5-63.8112.7000113.1V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.07Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; M44-W59 HydrophobicContact CB-CE3 4.34Å; M44-W59 HydrophobicContact CG-CE3 4.25Å; M44-W59 HydrophobicContact CG-CZ3 4.07Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4Å; P46-W59 HydrophobicContact CB-CZ3 4.5Å; P46-W59 HydrophobicContact CG-CH2 4.23Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.74Å; I51-W59 HydrophobicContact CG1-CZ2 4.04Å; I51-W59 HydrophobicContact CG2-CH2 3.99Å; I51-W59 HydrophobicContact CG2-CZ2 4.4Å; I51-W59 WeakPolarHBondContact O-CZ2 3.44Å; E54-W59 PolarHBondContact O-NE1 2.86Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.25Å; P56-W59 PolarHBondContact O-N 2.83Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.44Å
60D98.4Very high98.1Very high97 Ų9758.8 Ų58.852%0.51929%0.291SS..Hα-helixtrans-66.9-43.4176.7-75.7-20000111.1P56 Y58 Q64P56-D60 WeakPolarHBondContact O-CB 3.45Å; P56-D60 PolarHBondContact O-N 2.91Å; Y58-D60 PolarHBondContact O-N 3.12Å; D60-Q64 WeakPolarHBondContact O-CB 3.26Å; D60-Q64 PolarHBondContact O-N 3.1Å
61R98.1Very high98.1Very high143 Ų14362 Ų6254%0.5431%0.307SS..Hα-helixtrans-61.9-51.8175.8-179.2179.4176.7179.1-1.5111.8E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.46Å; E57-R61 PolarHBondContact O-N 2.85Å; Y58-R61 PolarHBondContact O-N 3.22Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.37Å; R61-Q64 PolarHBondContact O-N 2.87Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 3.2Å
62E98.4Very high98.1Very high23 Ų2365 Ų6511%0.10733%0.325CS..Hα-helixtrans-65-35.5-178.7-69.4-53.4117.900112.1M44 Y58 S66M44-E62 HydrophobicContact CB-CB 3.91Å; M44-E62 HydrophobicContact CE-CB 4.41Å; M44-E62 HydrophobicContact CG-CB 3.92Å; Y58-E62 HydrophobicContact CD1-CG 4.38Å; Y58-E62 HydrophobicContact CD2-CG 4.18Å; Y58-E62 HydrophobicContact CE1-CG 4.03Å; Y58-E62 HydrophobicContact CE2-CG 3.8Å; Y58-E62 HydrophobicContact CG-CG 4.45Å; Y58-E62 WeakPolarHBondContact O-CB 3.46Å; Y58-E62 WeakPolarHBondContact O-CG 3.37Å; Y58-E62 PolarHBondContact O-N 3.24Å; E62-S66 WeakPolarHBondContact O-CB 3.2Å; E62-S66 PolarHBondContact O-N 3.04Å; E62-S66 PolarHBondContact O-OG 3.3Å
63T98.6Very high98.1Very high10 Ų1059.5 Ų59.56%0.06130%0.299CS..Hα-helixtrans-63-45.6172-66.90000111.1R43 M44 W59 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.34Å; R43-T63 HydrophobicContact CG-CG2 4.19Å; M44-T63 PolarHBondContact N-OG1 3.15Å; W59-T63 WeakPolarHBondContact O-CB 3.13Å; W59-T63 PolarHBondContact O-N 3.05Å; W59-T63 PolarHBondContact O-OG1 3.44Å; R61-T63 VanDerWaalsContact C-N 3.3Å; R61-T63 PolarHBondContact O-N 3.37Å; T63-S66 PolarHBondContact O-N 2.91Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 2.73Å
64Q98.5Very high98.1Very high112 Ų11256 Ų5652%0.52328%0.28SS..Hα-helixtrans-66.3-42-179.8-172.258.227.700111.6D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.26Å; D60-Q64 PolarHBondContact O-N 3.1Å; R61-Q64 PolarHBondContact O-N 2.87Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 3.15Å; Q64-K67 PolarHBondContact O-N 2.6Å; Q64-T68 PolarHBondContact O-N 2.92Å; Q64-T68 PolarHBondContact O-OG1 2.86Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å
65I98Very high98.1Very high58 Ų5860.7 Ų60.730%0.29730%0.302SS..Hα-helixtrans-56.8-47.4173.2-70.1167.2000110.3R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 3.91Å; R61-I65 WeakPolarHBondContact O-CG1 3.47Å; R61-I65 PolarHBondContact O-N 3.2Å; I65-K67 PolarHBondContact O-N 2.99Å; I65-T68 PolarHBondContact O-N 3.34Å; I65-N69 WeakPolarHBondContact O-CB 3.04Å; I65-N69 PolarHBondContact O-N 2.86Å; I65-N69 PolarHBondContact O-ND2 3.06Å
66S98.3Very high98.1Very high0 Ų061 Ų610%030%0.3CS..Hα-helixtrans-64.6-37.1179.7-60.20000113.1F35 M44 E62 T63 Q64 N69 T70F35-S66 VanDerWaalsContact CG-CB 3.46Å; M44-S66 WeakPolarHBondContact CE-OG 3.35Å; E62-S66 WeakPolarHBondContact O-CB 3.2Å; E62-S66 PolarHBondContact O-N 3.04Å; E62-S66 PolarHBondContact O-OG 3.3Å; T63-S66 PolarHBondContact O-N 2.91Å; Q64-S66 VanDerWaalsContact C-N 3.32Å; Q64-S66 PolarHBondContact O-N 3.15Å; S66-N69 PolarHBondContact O-N 3.48Å; S66-T70 PolarHBondContact O-N 2.75Å; S66-T70 PolarHBondContact O-OG1 2.84Å
67K98.1Very high98.1Very high89 Ų8957.6 Ų57.639%0.38728%0.277SS..Hα-helixtrans-66.8-41.8174.3-75.7177.3177.6177.90112.1F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.26Å; F35-K67 HydrophobicContact CZ-CG 4.13Å; P42-K67 VanDerWaalsContact O-CE 3.31Å; P42-K67 WeakPolarHBondContact O-CE 3.46Å; T63-K67 HydrophobicContact CG2-CD 4.15Å; T63-K67 WeakPolarHBondContact O-CG 3.4Å; T63-K67 PolarHBondContact O-N 2.73Å; Q64-K67 PolarHBondContact O-N 2.6Å; I65-K67 PolarHBondContact O-N 2.99Å; K67-T70 WeakPolarHBondContact O-CB 3.22Å; K67-T70 PolarHBondContact O-N 2.67Å; K67-Q71 PolarHBondContact O-N 2.87Å
68T98.3Very high98.1Very high70 Ų7056.9 Ų56.943%0.42927%0.269SS..Hα-helixtrans-61.2-48.9173.1-60.90000110.4Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.92Å; Q64-T68 PolarHBondContact O-OG1 2.86Å; Q64-T68 VanDerWaalsContact O-OG1 3.11Å; I65-T68 PolarHBondContact O-N 3.34Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.13Å; T68-Q71 WeakPolarHBondContact O-CB 3.45Å; T68-Q71 PolarHBondContact O-N 3.11Å; T68-T72 PolarHBondContact O-N 2.95Å; T68-T72 PolarHBondContact O-OG1 2.74Å
69N98Very high98.1Very high29 Ų2960 Ų6016%0.15529%0.286CS..Hα-helixtrans-58.5-37.1177-74.7-25.5000112.2Y8 F21 I65 S66 Q71 T72 Y73Y8-N69 VanDerWaalsContact CE2-ND2 3.33Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.36Å; Y8-N69 PolarHBondContact OH-ND2 3.06Å; F21-N69 HydrophobicContact CE1-CB 4.14Å; F21-N69 HydrophobicContact CE2-CB 4.24Å; F21-N69 HydrophobicContact CZ-CB 3.71Å; I65-N69 WeakPolarHBondContact O-CB 3.04Å; I65-N69 PolarHBondContact O-N 2.86Å; I65-N69 PolarHBondContact O-ND2 3.06Å; S66-N69 PolarHBondContact O-N 3.48Å; N69-Q71 PolarHBondContact O-N 3.42Å; N69-T72 PolarHBondContact O-N 3.22Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.47Å; N69-Y73 WeakPolarHBondContact O-CB 3.4Å; N69-Y73 WeakPolarHBondContact O-CD2 3.17Å; N69-Y73 PolarHBondContact O-N 3.14Å
70T98Very high98.1Very high13 Ų1358.4 Ų58.48%0.0828%0.281CS..Hα-helixtrans-56.3-38.9174.4-58.80000112F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.95Å; F21-T70 VanDerWaalsContact CD1-OG1 3.32Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.44Å; S66-T70 PolarHBondContact O-N 2.75Å; S66-T70 PolarHBondContact O-OG1 2.84Å; K67-T70 WeakPolarHBondContact O-CB 3.22Å; K67-T70 PolarHBondContact O-N 2.67Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 3.13Å; T70-R74 PolarHBondContact O-N 2.8Å
71Q97.8Very high98Very high87 Ų8756.9 Ų56.941%0.40727%0.268SS..Hα-helixtrans-74.1-46.3176.1-54.5-52.1-53.500111.6K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.87Å; T68-Q71 WeakPolarHBondContact O-CB 3.45Å; T68-Q71 PolarHBondContact O-N 3.11Å; N69-Q71 PolarHBondContact O-N 3.42Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.95Å; Q71-R74 WeakPolarHBondContact O-CB 3.41Å; Q71-R74 PolarHBondContact O-N 2.67Å; Q71-R74 VanDerWaalsContact O-N 3.14Å; Q71-E75 PolarHBondContact O-N 2.71Å
72T97.8Very high98Very high62 Ų6252.1 Ų52.138%0.3826%0.263SS..Hα-helixtrans-58-42179.1-560000112.2T68 N69 E75 S76T68-T72 PolarHBondContact O-N 2.95Å; T68-T72 PolarHBondContact O-OG1 2.74Å; N69-T72 PolarHBondContact O-N 3.22Å; T72-E75 PolarHBondContact O-N 2.77Å; T72-S76 WeakPolarHBondContact O-CB 3.29Å; T72-S76 PolarHBondContact O-N 2.82Å; T72-S76 PolarHBondContact O-OG 3.44Å
73Y97.8Very high98Very high11 Ų1153.6 Ų53.64%0.04327%0.268CS..Hα-helixtrans-71.8-32.7178.9-85-106.8000112.4Y8 A10 F21 N69 Q71 S76 L77 L94 R96Y8-Y73 AromaticContact CD2-CE2 3.9Å; Y8-Y73 HydrophobicContact CD2-CE2 3.9Å; Y8-Y73 AromaticContact CD2-CZ 3.81Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.32Å; A10-Y73 HydrophobicContact CB-CD1 3.63Å; A10-Y73 HydrophobicContact CB-CG 4.05Å; F21-Y73 HydrophobicContact CD2-CD1 4.44Å; F21-Y73 HydrophobicContact CD2-CD2 4.3Å; F21-Y73 HydrophobicContact CD2-CG 4.03Å; F21-Y73 HydrophobicContact CE2-CD1 4.22Å; F21-Y73 AromaticContact CE2-CD2 3.75Å; F21-Y73 HydrophobicContact CE2-CD2 3.75Å; F21-Y73 HydrophobicContact CE2-CE1 4.46Å; F21-Y73 HydrophobicContact CE2-CE2 4Å; F21-Y73 AromaticContact CE2-CG 3.85Å; F21-Y73 HydrophobicContact CE2-CG 3.85Å; N69-Y73 HydrophobicContact CB-CD2 4.36Å; N69-Y73 HydrophobicContact CB-CE2 4.47Å; N69-Y73 WeakPolarHBondContact O-CB 3.4Å; N69-Y73 WeakPolarHBondContact O-CD2 3.17Å; N69-Y73 PolarHBondContact O-N 3.14Å; Q71-Y73 VanDerWaalsContact C-N 3.31Å; Q71-Y73 PolarHBondContact O-N 2.95Å; Y73-S76 PolarHBondContact O-N 2.85Å; Y73-L77 WeakPolarHBondContact O-CB 3.37Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 3.27Å; Y73-L94 HydrophobicContact CD1-CB 4.38Å; Y73-L94 HydrophobicContact CD1-CD2 3.53Å; Y73-L94 HydrophobicContact CD1-CG 3.79Å; Y73-L94 HydrophobicContact CE1-CD2 3.89Å; Y73-L94 HydrophobicContact CE1-CG 3.86Å; Y73-L94 HydrophobicContact CG-CD2 4.34Å; Y73-R96 HydrophobicContact CE1-CB 4.36Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.18Å
74R97.6Very high97.9Very high45 Ų4556.3 Ų56.317%0.1728%0.278CS..Hα-helixtrans-61.6-46.2171.8178.1-170.5-61.1158.85.1111.3E18 P19 T70 Q71 L77 R78E18-R74 WeakPolarHBondContact OE2-CD 3.07Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 3.64Å; E18-R74 PolarHBondContact OE2-NE 2.95Å; P19-R74 HydrophobicContact CG-CB 4.43Å; P19-R74 HydrophobicContact CG-CG 4.13Å; T70-R74 PolarHBondContact O-N 2.8Å; Q71-R74 WeakPolarHBondContact O-CB 3.41Å; Q71-R74 PolarHBondContact O-N 2.67Å; Q71-R74 VanDerWaalsContact O-N 3.14Å; R74-L77 PolarHBondContact O-N 3.02Å; R74-R78 PolarHBondContact O-N 3.23Å
75E97.8Very high97.9Very high114 Ų11458.3 Ų58.353%0.53329%0.292SS..Hα-helixtrans-65-41.7175.7-69.6177.5-179.400111.5Q71 T72 L77 R78 N79Q71-E75 PolarHBondContact O-N 2.71Å; T72-E75 PolarHBondContact O-N 2.77Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.3Å; E75-R78 WeakPolarHBondContact O-CB 3.44Å; E75-R78 PolarHBondContact O-N 2.81Å; E75-R78 VanDerWaalsContact O-N 3.11Å; E75-N79 PolarHBondContact O-N 2.96Å
76S98.1Very high97.9Very high37 Ų3758.4 Ų58.426%0.25929%0.291SS..Hα-helixtrans-60.1-43.2177.3-600000111.9T72 Y73 R78 N79 L80T72-S76 WeakPolarHBondContact O-CB 3.29Å; T72-S76 PolarHBondContact O-N 2.82Å; T72-S76 PolarHBondContact O-OG 3.44Å; Y73-S76 PolarHBondContact O-N 2.85Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.29Å; S76-N79 PolarHBondContact O-N 2.92Å; S76-L80 WeakPolarHBondContact O-CB 3.12Å; S76-L80 WeakPolarHBondContact O-CD1 3.44Å; S76-L80 VanDerWaalsContact O-CG 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.26Å; S76-L80 PolarHBondContact O-N 3.41Å
77L98.4Very high97.7Very high9 Ų962.2 Ų62.25%0.04732%0.318CS..Hα-helixtrans-60.3-38174.5-76.8167.7000112.5A10 P19 Y73 R74 E75 R81 H92 L94 Y117A10-L77 HydrophobicContact CB-CD1 3.92Å; P19-L77 HydrophobicContact CB-CD1 3.7Å; P19-L77 HydrophobicContact CG-CD1 3.9Å; Y73-L77 WeakPolarHBondContact O-CB 3.37Å; Y73-L77 WeakPolarHBondContact O-CG 3.38Å; Y73-L77 PolarHBondContact O-N 3.27Å; R74-L77 PolarHBondContact O-N 3.02Å; E75-L77 VanDerWaalsContact C-N 3.35Å; E75-L77 PolarHBondContact O-N 3.3Å; L77-R81 WeakPolarHBondContact O-CB 3.26Å; L77-R81 PolarHBondContact O-N 3.49Å; L77-R81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.29Å; L77-L94 HydrophobicContact CD2-CB 3.69Å; L77-L94 HydrophobicContact CG-CB 4.18Å; L77-Y117 HydrophobicContact CD2-CE2 4.04Å
78R97.3Very high97.5Very high129 Ų12964.4 Ų64.449%0.48733%0.33SS..Hα-helixtrans-67.4-42.7175.4-67.5175.2-174.2168.10.8111.7E18 R74 E75 S76 G82E18-R78 IonicContact OE1-NH2 3.1Å; E18-R78 IonicContact OE2-NH2 3.43Å; R74-R78 PolarHBondContact O-N 3.23Å; E75-R78 WeakPolarHBondContact O-CB 3.44Å; E75-R78 PolarHBondContact O-N 2.81Å; E75-R78 VanDerWaalsContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.31Å; S76-R78 PolarHBondContact O-N 3.29Å; R78-G82 PolarHBondContact O-N 2.05Å
79N97.7Very high97.3Very high82 Ų8265 Ų6544%0.43934%0.342SS..Hα-helixtrans-64.1-47.6177.8-69.6-23.2000111.7E75 S76 R81 G82 Y83E75-N79 PolarHBondContact O-N 2.96Å; S76-N79 PolarHBondContact O-N 2.92Å; N79-R81 PolarHBondContact O-N 2.7Å; N79-G82 WeakPolarHBondContact O-CA 3.24Å; N79-G82 PolarHBondContact O-N 2.89Å; N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 2.95Å
80L98.3Very high97.1Very high7 Ų764.9 Ų64.94%0.03735%0.347CS..Hα-helixtrans-59.6-47.3179.6-72.8164.3000111.2S76 G82 Y83 Y84 L94 Y117 Y122S76-L80 WeakPolarHBondContact O-CB 3.12Å; S76-L80 WeakPolarHBondContact O-CD1 3.44Å; S76-L80 VanDerWaalsContact O-CG 3.23Å; S76-L80 WeakPolarHBondContact O-CG 3.26Å; S76-L80 PolarHBondContact O-N 3.41Å; L80-G82 PolarHBondContact O-N 3.06Å; L80-Y83 HydrophobicContact CD2-CD2 4.5Å; L80-Y83 PolarHBondContact O-N 3.16Å; L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 3.08Å; L80-L94 HydrophobicContact CD1-CB 4.45Å; L80-L94 HydrophobicContact CD1-CD1 3.81Å; L80-L94 HydrophobicContact CD1-CD2 3.9Å; L80-L94 HydrophobicContact CD1-CG 4.27Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.2Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.12Å; L80-Y117 HydrophobicContact CD2-CG 4.45Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; L80-Y122 HydrophobicContact CD2-CD1 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.01Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.38Å; L80-Y122 HydrophobicContact CD2-CG 4.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å
81R97.4Very high97.1Very high65 Ų6568.2 Ų68.225%0.24537%0.371CS..Hα-helixtrans-53.4-41.5174-174.2-169.965.9-179.710.3111.8L77 N79 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.26Å; L77-R81 PolarHBondContact O-N 3.49Å; L77-R81 VanDerWaalsContact O-N 3.13Å; N79-R81 PolarHBondContact O-N 2.7Å; R81-N85 PolarHBondContact O-N 2.99Å; R81-N85 VanDerWaalsContact O-N 3.13Å; R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.47Å; R81-E88 IonicContact CZ-OE1 3.09Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 VanDerWaalsContact NH1-CG 3.34Å; R81-E88 IonicContact NH1-OE1 2.8Å; R81-E88 PolarHBondContact NH1-OE1 3.46Å; R81-E88 VanDerWaalsContact NH1-OE1 3.16Å; R81-E88 IonicContact NH2-OE1 3.72Å; R81-E88 PolarHBondContact NH2-OE1 3.13Å
82G97.4Very high97.2Very high43 Ų4364.9 Ų64.944%0.44336%0.355SS..Hα-helixtrans-65-46.1175.100000113.1R78 N79 L80 Y84 N85R78-G82 PolarHBondContact O-N 2.05Å; N79-G82 WeakPolarHBondContact O-CA 3.24Å; N79-G82 PolarHBondContact O-N 2.89Å; L80-G82 PolarHBondContact O-N 3.06Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.45Å; G82-N85 PolarHBondContact O-N 3.45Å; G82-N85 VanDerWaalsContact O-N 3.15Å
83Y97.9Very high97.2Very high54 Ų5463.8 Ų63.821%0.21235%0.348CS..Hα-helixtrans-61.7-35.3178.9-61.7-16.3000112.9N79 L80 I141 K145N79-Y83 WeakPolarHBondContact O-CD1 3.23Å; N79-Y83 PolarHBondContact O-N 2.95Å; L80-Y83 HydrophobicContact CD2-CD2 4.5Å; L80-Y83 PolarHBondContact O-N 3.16Å; Y83-I141 HydrophobicContact CD1-CD1 4.03Å; Y83-I141 HydrophobicContact CE1-CD1 4.33Å; Y83-I141 HydrophobicContact CE1-CG2 3.98Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; Y83-K145 PolarHBondContact OH-NZ 2.96Å
84Y98.1Very high97.2Very high67 Ų6763.7 Ų63.726%0.26335%0.349SS..THydrogen-bonded Turntrans-924.5178.7-69.8-72.4000114L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.23Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.45Å; L80-Y84 PolarHBondContact O-N 3.08Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.45Å; Y84-Q86 PolarHBondContact O-N 3.43Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å
85N97.3Very high97.3Very high153 Ų15365.3 Ų65.382%0.81836%0.358SS*.THydrogen-bonded Turntrans52.239.4-177.6-56.6-63000113.5R81 G82R81-N85 PolarHBondContact O-N 2.99Å; R81-N85 VanDerWaalsContact O-N 3.13Å; G82-N85 PolarHBondContact O-N 3.45Å; G82-N85 VanDerWaalsContact O-N 3.15Å
86Q97.6Very high97.3Very high61 Ų6161.4 Ų61.429%0.28534%0.338SS..  trans-89153.5-175.5-71.8166-31.600112.3R81 Y84 H92 Y117R81-Q86 HydrophobicContact CG-CB 3.78Å; R81-Q86 WeakPolarHBondContact CG-O 3.38Å; R81-Q86 PolarHBondContact O-N 3.47Å; Y84-Q86 PolarHBondContact O-N 3.43Å; Q86-H92 PolarHBondContact NE2-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-CE1 3.26Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.26Å; Q86-Y117 PolarHBondContact OE1-OH 3.26Å
87S96.1Very high97.4Very high80 Ų8060.7 Ų60.756%0.55933%0.331SS*.  trans-69.3149178.6175.40000112.5A89 G90S87-A89 PolarHBondContact O-N 2.92Å; S87-A89 PolarHBondContact OG-N 3.41Å; S87-G90 PolarHBondContact O-N 2.81Å
88E93.7Very high97.4Very high135 Ų13561 Ų6163%0.63133%0.332SS*.THydrogen-bonded Turntrans-68.4-19.2174.3-51.7-151.7127.400113.9P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.39Å; P14-E88 WeakPolarHBondContact CG-O 3.27Å; R81-E88 IonicContact CZ-OE1 3.09Å; R81-E88 VanDerWaalsContact CZ-OE1 3.24Å; R81-E88 VanDerWaalsContact NH1-CG 3.34Å; R81-E88 IonicContact NH1-OE1 2.8Å; R81-E88 PolarHBondContact NH1-OE1 3.46Å; R81-E88 VanDerWaalsContact NH1-OE1 3.16Å; R81-E88 IonicContact NH2-OE1 3.72Å; R81-E88 PolarHBondContact NH2-OE1 3.13Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 2.9Å
89A93.9Very high97.5Very high83 Ų8354.8 Ų54.869%0.68631%0.308SS*.THydrogen-bonded Turntrans-77.3-14.7179.200000113S87S87-A89 PolarHBondContact O-N 2.92Å; S87-A89 PolarHBondContact OG-N 3.41Å
90G94.2Very high97.5Very high25 Ų2550.9 Ų50.926%0.25829%0.288SS..  trans-75.2134.8-178.300000113P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.49Å; S87-G90 PolarHBondContact O-N 2.81Å; E88-G90 VanDerWaalsContact C-N 3.27Å; E88-G90 PolarHBondContact O-N 2.9Å; G90-H92 PolarHBondContact O-CD2 3.13Å
91S97.5Very high97.5Very high83 Ų8352.1 Ų52.158%0.5829%0.294SS*.  trans-81.9131.4165-1760000108.8S12S12-S91 PolarHBondContact O-OG 2.83Å
92H98.4Very high97.6Very high17 Ų1749.1 Ų49.18%0.07928%0.283CS..  trans-132.5151.9-176-64.3-73.4000110.9M11 S12 L77 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.43Å; S12-H92 PolarHBondContact N-O 3.28Å; S12-H92 PolarHBondContact OG-N 2.89Å; S12-H92 PolarHBondContact OG-O 3.09Å; L77-H92 HydrophobicContact CD2-CB 4.29Å; Q86-H92 PolarHBondContact NE2-CE1 2.92Å; Q86-H92 PolarHBondContact OE1-CE1 3.26Å; Q86-H92 VanDerWaalsContact OE1-CE1 3.26Å; G90-H92 PolarHBondContact O-CD2 3.13Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.2Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.97Å; H92-D118 WeakPolarHBondContact CA-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.68Å; H92-D118 IonicContact CG-OD1 3.58Å; H92-D118 IonicContact CG-OD2 3.62Å; H92-D118 IonicContact ND1-OD1 2.95Å; H92-D118 IonicContact ND1-OD2 3.57Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å
93T98.8Very high97.6Very high39 Ų3947.2 Ų47.224%0.23926%0.264CS..EExtended strand (participates in β ladder)trans-124.6129.9-177.4-54.30000110.5T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.01Å; A10-T93 CarbonylContact O-C 3.54Å; A10-T93 WeakPolarHBondContact O-CA 3.2Å; M11-T93 HydrophobicContact CG-CG2 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; T93-Y117 WeakPolarHBondContact O-CA 3.2Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.19Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 3.44Å
94L98.8Very high97.5Very high10 Ų1050.9 Ų50.95%0.05229%0.294CS..EExtended strand (participates in β ladder)trans-116.2123.5170.8174.660.2000108.6A10 Y73 L77 L80 A116A10-L94 HydrophobicContact CB-CB 4.49Å; A10-L94 PolarHBondContact N-O 3.22Å; A10-L94 PolarHBondContact O-N 3.21Å; Y73-L94 HydrophobicContact CD1-CB 4.38Å; Y73-L94 HydrophobicContact CD1-CD2 3.53Å; Y73-L94 HydrophobicContact CD1-CG 3.79Å; Y73-L94 HydrophobicContact CE1-CD2 3.89Å; Y73-L94 HydrophobicContact CE1-CG 3.86Å; Y73-L94 HydrophobicContact CG-CD2 4.34Å; L77-L94 HydrophobicContact CD2-CB 3.69Å; L77-L94 HydrophobicContact CG-CB 4.18Å; L80-L94 HydrophobicContact CD1-CB 4.45Å; L80-L94 HydrophobicContact CD1-CD1 3.81Å; L80-L94 HydrophobicContact CD1-CD2 3.9Å; L80-L94 HydrophobicContact CD1-CG 4.27Å; L94-A116 WeakPolarHBondContact CA-O 3.36Å; L94-A116 WeakPolarHBondContact CD1-O 3.38Å
95Q98.8Very high97.4Very high78 Ų7852.3 Ų52.336%0.36431%0.306SS..EExtended strand (participates in β ladder)trans-117.1148.7179.3-64.8172.9-87.100109.9Y8 T9 T93 S115 A116Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.48Å; T9-Q95 HydrophobicContact CG2-CG 4.23Å; T93-Q95 HydrophobicContact CG2-CG 3.94Å; Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3.32Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.02Å
96R98.6Very high97.3Very high33 Ų3345.6 Ų45.613%0.12527%0.273CS..EExtended strand (participates in β ladder)trans-140.6139.9170.4-170178.8-172.8169.510.7110.3F7 Y8 Y73 Y98 D113 Q114F7-R96 WeakPolarHBondContact CA-O 3.37Å; Y8-R96 PolarHBondContact N-O 3.16Å; Y8-R96 PolarHBondContact O-N 2.7Å; Y73-R96 HydrophobicContact CE1-CB 4.36Å; Y73-R96 WeakPolarHBondContact OH-CB 3.47Å; Y73-R96 WeakPolarHBondContact OH-CD 3.18Å; R96-Y98 HydrophobicContact CG-CD1 4.49Å; R96-D113 IonicContact CZ-OD1 3.71Å; R96-D113 VanDerWaalsContact CZ-OD1 3.25Å; R96-D113 IonicContact CZ-OD2 3.99Å; R96-D113 IonicContact NE-OD1 2.73Å; R96-D113 PolarHBondContact NE-OD1 3.44Å; R96-D113 IonicContact NE-OD2 3.55Å; R96-D113 IonicContact NH2-OD1 3.66Å; R96-D113 PolarHBondContact NH2-OD1 3.43Å; R96-D113 IonicContact NH2-OD2 2.88Å; R96-D113 PolarHBondContact NH2-OD2 3.46Å; R96-Q114 CarbonylContact C-O 3.53Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CG-O 3.48Å
97M98.8Very high97.3Very high21 Ų2150.9 Ų50.910%0.10329%0.29CS..EExtended strand (participates in β ladder)trans-125.2127.7169.1-174.6-76.8-67.700108Y6 F7 H112 D113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.38Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.67Å; F7-M97 HydrophobicContact CE1-CB 4.18Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CZ-CG 4.05Å; M97-H112 HydrophobicContact CE-CB 3.84Å; M97-H112 HydrophobicContact SD-CB 4.09Å; M97-D113 WeakPolarHBondContact O-CA 3.35Å; M97-Q114 HydrophobicContact CB-CG 4.26Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 PolarHBondContact N-O 3.23Å; M97-Q114 PolarHBondContact O-N 2.86Å
98Y98.8Very high97.4Very high15 Ų1549.5 Ų49.56%0.05928%0.276CS..EExtended strand (participates in β ladder)trans-141.3159.7171.170.6-92.6000110.5R5 Y6 Y8 R96 H112 W155 Y158R5-Y98 WeakPolarHBondContact CA-O 3.46Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.44Å; Y6-Y98 AromaticContact CD2-CE2 3.67Å; Y6-Y98 HydrophobicContact CD2-CE2 3.67Å; Y6-Y98 AromaticContact CD2-CZ 3.77Å; Y6-Y98 HydrophobicContact CG-CE1 4.37Å; Y6-Y98 HydrophobicContact CG-CE2 4.09Å; Y6-Y98 AromaticContact CG-CZ 3.72Å; Y6-Y98 PolarHBondContact N-O 2.86Å; Y6-Y98 PolarHBondContact O-N 2.87Å; Y8-Y98 HydrophobicContact CD2-CE1 4.37Å; Y8-Y98 HydrophobicContact CE1-CE1 4.02Å; Y8-Y98 AromaticContact CE2-CE1 3.76Å; Y8-Y98 HydrophobicContact CE2-CE1 3.76Å; Y8-Y98 AromaticContact CZ-CE1 3.56Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 PolarHBondContact OH-OH 2.88Å; R96-Y98 HydrophobicContact CG-CD1 4.49Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.33Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.46Å; Y98-W155 HydrophobicContact CD1-CH2 4.39Å; Y98-W155 HydrophobicContact CD1-CZ3 4.47Å; Y98-W155 HydrophobicContact CD2-CH2 4.42Å; Y98-W155 AromaticContact CD2-CZ3 3.81Å; Y98-W155 HydrophobicContact CD2-CZ3 3.81Å; Y98-W155 HydrophobicContact CE2-CZ3 4.27Å; Y98-W155 HydrophobicContact CG-CH2 4.3Å; Y98-W155 AromaticContact CG-CZ3 3.93Å; Y98-W155 HydrophobicContact CG-CZ3 3.93Å; Y98-Y158 AromaticContact CD2-CE1 3.87Å; Y98-Y158 HydrophobicContact CD2-CE1 3.87Å; Y98-Y158 AromaticContact CE2-CE1 3.75Å; Y98-Y158 HydrophobicContact CE2-CE1 3.75Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å
99G98.8Very high97.7Very high0 Ų048.7 Ų48.70%028%0.276CS..EExtended strand (participates in β ladder)trans155.9-172.6178.200000113.9M4 G111 H112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.45Å; G99-G111 CarbonylContact O-C 3.5Å; G99-H112 PolarHBondContact N-O 3.31Å; G99-H112 PolarHBondContact O-N 3.04Å; G99-L159 VanDerWaalsContact O-CD2 3.22Å; G99-L159 WeakPolarHBondContact O-CD2 3.41Å
100C98.9Very high97.8Very high0 Ų049.6 Ų49.60%026%0.262CS..EExtended strand (participates in β ladder)trans-132.3144.6-172.3500000111.1S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.01Å; M4-C100 PolarHBondContact N-O 2.9Å; M4-C100 PolarHBondContact O-N 3.39Å; C100-L108 HydrophobicContact CB-CD1 3.63Å; C100-R110 WeakPolarHBondContact CA-O 3.45Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 2.94Å; C100-C163 PolarHBondContact N-SG 3.27Å; C100-C163 WeakPolarHBondContact SG-CB 2.82Å; C100-C163 PolarHBondContact SG-O 2.97Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.31Å; C100-V164 HydrophobicContact CB-CG2 4.29Å
101D98.8Very high98.1Very high33 Ų3348.5 Ų48.518%0.17625%0.251CS..EExtended strand (participates in β ladder)trans-109.6135.3171.6-54.1-29.4000108.8H2 S3 R5 L109 R110 H112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.24Å; S3-D101 WeakPolarHBondContact CB-OD1 3.38Å; R5-D101 IonicContact CZ-OD1 2.81Å; R5-D101 IonicContact NE-OD1 2.74Å; R5-D101 PolarHBondContact NE-OD1 3.49Å; R5-D101 IonicContact NH2-OD1 3.48Å; R5-D101 PolarHBondContact NH2-OD1 3.37Å; R5-D101 IonicContact NH2-OD2 3.16Å; R5-D101 PolarHBondContact NH2-OD2 2.88Å; D101-L109 PolarHBondContact O-N 3.33Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 2.95Å; D101-R110 PolarHBondContact O-N 3.04Å; D101-H112 IonicContact OD1-NE2 2.89Å; D101-H112 IonicContact OD2-CD2 3.68Å; D101-H112 IonicContact OD2-CE1 2.96Å; D101-H112 IonicContact OD2-NE2 2.73Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å
102V98.7Very high98.1Very high1 Ų145.6 Ų45.61%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-124.5146.2-179.8-59.80000112.5S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.44Å; S1-V102 VanDerWaalsContact CB-O 3.28Å; S1-V102 WeakPolarHBondContact CB-O 3.37Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 2.78Å; H2-V102 PolarHBondContact O-N 3.18Å; V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.21Å; V102-R107 WeakPolarHBondContact CB-O 3.12Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.94Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å
103G97.9Very high98.1Very high4 Ų444.9 Ų44.94%0.04123%0.225CC..  trans-72.9175.1173.400000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 3.19Å; G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 2.99Å; G103-R107 PolarHBondContact N-O 3.31Å
104P96Very high98.1Very high131 Ų13147 Ų4785%0.85123%0.232SC*.THydrogen-bonded Turntrans-59.3-25.9173.2-22.934.1000113.8G106P104-G106 PolarHBondContact O-N 3.4Å
105D96Very high98.1Very high97 Ų9747.2 Ų47.252%0.51923%0.234SC..THydrogen-bonded Turntrans-80.42.2173.767.8-12000113.1G103 R107G103-D105 PolarHBondContact O-N 3.19Å; D105-R107 PolarHBondContact O-N 3.33Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-NE 3.03Å; D105-R107 IonicContact OD2-NH1 2.66Å
106G95.1Very high98.1Very high12 Ų1244.2 Ų44.212%0.12422%0.223CC..  trans72.73.7-178.100000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.45Å; G103-G106 PolarHBondContact O-N 2.99Å; P104-G106 PolarHBondContact O-N 3.4Å; G106-V164 WeakPolarHBondContact O-CG1 3.22Å; G106-R168 VanDerWaalsContact C-NH2 3.26Å; G106-R168 PolarHBondContact O-NE 3.04Å; G106-R168 PolarHBondContact O-NH2 3.14Å
107R97.4Very high98.1Very high171 Ų17143.2 Ų43.265%0.64522%0.219SC*.  trans-77148.5178.9-65.6-174-177.8162.3-3.2111V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.59Å; V102-R107 WeakPolarHBondContact CA-O 3.21Å; V102-R107 WeakPolarHBondContact CB-O 3.12Å; G103-R107 PolarHBondContact N-O 3.31Å; D105-R107 PolarHBondContact O-N 3.33Å; D105-R107 WeakPolarHBondContact OD1-CB 3.32Å; D105-R107 PolarHBondContact OD1-N 2.86Å; D105-R107 WeakPolarHBondContact OD2-CD 3.32Å; D105-R107 WeakPolarHBondContact OD2-CG 3.28Å; D105-R107 IonicContact OD2-NE 3.03Å; D105-R107 IonicContact OD2-NH1 2.66Å; R107-L109 PolarHBondContact O-N 2.86Å
108L98.4Very high98.1Very high51 Ų5145.2 Ų45.227%0.26723%0.23SC..EExtended strand (participates in β ladder)trans-59.6125.6175.9-174.471.4000109.7C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.63Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; L108-L129 HydrophobicContact CD2-CD1 4.2Å; L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L108-V164 HydrophobicContact CB-CG2 4.08Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å
109L98.3Very high98.1Very high118 Ų11847.3 Ų47.362%0.61826%0.256SS*.EExtended strand (participates in β ladder)trans-95.5-43.5168.4-64.3177.9000110.6D101 R107D101-L109 PolarHBondContact O-N 3.33Å; R107-L109 PolarHBondContact O-N 2.86Å
110R97.9Very high98.1Very high102 Ų10255 Ų5539%0.38529%0.29SS..EExtended strand (participates in β ladder)trans-156.2139.2-176.4-172.9172.1175.1141.97.8111.2C100 D101 L108 H112 E127C100-R110 WeakPolarHBondContact CA-O 3.45Å; D101-R110 HydrophobicContact CB-CB 4.45Å; D101-R110 PolarHBondContact N-O 2.95Å; D101-R110 PolarHBondContact O-N 3.04Å; L108-R110 WeakPolarHBondContact CD1-O 3.35Å; R110-H112 WeakPolarHBondContact CD-CE1 3.47Å; R110-H112 PolarHBondContact NE-CE1 2.78Å; R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NE-OE1 3.61Å; R110-E127 VanDerWaalsContact NH1-CD 3.33Å; R110-E127 IonicContact NH1-OE1 3.67Å; R110-E127 PolarHBondContact NH1-OE1 3.08Å; R110-E127 IonicContact NH1-OE2 3.51Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.83Å; R110-E127 PolarHBondContact NH2-OE1 3.37Å
111G98.6Very high98.1Very high3 Ų361.2 Ų61.23%0.03132%0.323CS..EExtended strand (participates in β ladder)trans-104151.8166.900000110.8G99G99-G111 CarbonylContact O-C 3.5Å
112H98.6Very high98.1Very high22 Ų2260.1 Ų60.110%0.10232%0.316CS..EExtended strand (participates in β ladder)trans-133.8139.3179.7-56.1-95.7000109.9R5 M97 Y98 G99 D101 R110R5-H112 PolarHBondContact NH2-NE2 2.77Å; R5-H112 VanDerWaalsContact NH2-NE2 3.14Å; M97-H112 HydrophobicContact CE-CB 3.84Å; M97-H112 HydrophobicContact SD-CB 4.09Å; Y98-H112 CarbonylContact C-O 3.59Å; Y98-H112 WeakPolarHBondContact CA-O 3.33Å; Y98-H112 VanDerWaalsContact CB-O 3.26Å; Y98-H112 WeakPolarHBondContact CB-O 3.46Å; G99-H112 PolarHBondContact N-O 3.31Å; G99-H112 PolarHBondContact O-N 3.04Å; D101-H112 IonicContact OD1-NE2 2.89Å; D101-H112 IonicContact OD2-CD2 3.68Å; D101-H112 IonicContact OD2-CE1 2.96Å; D101-H112 IonicContact OD2-NE2 2.73Å; D101-H112 PolarHBondContact OD2-NE2 2.91Å; R110-H112 WeakPolarHBondContact CD-CE1 3.47Å; R110-H112 PolarHBondContact NE-CE1 2.78Å
113D98.7Very high98.1Very high2 Ų260.2 Ų60.21%0.01132%0.317CS..EExtended strand (participates in β ladder)trans-155.7109.6164.417724.7000109.1R96 M97 L125 W155R96-D113 IonicContact CZ-OD1 3.71Å; R96-D113 VanDerWaalsContact CZ-OD1 3.25Å; R96-D113 IonicContact CZ-OD2 3.99Å; R96-D113 IonicContact NE-OD1 2.73Å; R96-D113 PolarHBondContact NE-OD1 3.44Å; R96-D113 IonicContact NE-OD2 3.55Å; R96-D113 IonicContact NH2-OD1 3.66Å; R96-D113 PolarHBondContact NH2-OD1 3.43Å; R96-D113 IonicContact NH2-OD2 2.88Å; R96-D113 PolarHBondContact NH2-OD2 3.46Å; M97-D113 WeakPolarHBondContact O-CA 3.35Å; D113-L125 HydrophobicContact CB-CB 3.97Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 WeakPolarHBondContact O-CB 3.27Å; D113-L125 PolarHBondContact O-N 2.92Å; D113-W155 HydrophobicContact CB-CE3 4.5Å
114Q98.8Very high98.1Very high84 Ų8461.3 Ų61.339%0.39333%0.326SS..EExtended strand (participates in β ladder)trans-144143.9-175.964.2-169.220.800111.8R96 M97 I123 A124R96-Q114 CarbonylContact C-O 3.53Å; R96-Q114 VanDerWaalsContact CA-O 3.27Å; R96-Q114 WeakPolarHBondContact CA-O 3.3Å; R96-Q114 WeakPolarHBondContact CG-O 3.48Å; M97-Q114 HydrophobicContact CB-CG 4.26Å; M97-Q114 HydrophobicContact CE-CG 3.96Å; M97-Q114 PolarHBondContact N-O 3.23Å; M97-Q114 PolarHBondContact O-N 2.86Å; Q114-I123 WeakPolarHBondContact CA-O 3.39Å; Q114-A124 HydrophobicContact CB-CB 3.8Å
115S98.8Very high98.2Very high13 Ų1355.8 Ų55.89%0.09129%0.289CS..EExtended strand (participates in β ladder)trans-121.2146.5179.1-570000111.5Q95 Y122 I123Q95-S115 CarbonylContact O-C 3.55Å; Q95-S115 WeakPolarHBondContact O-CA 3.32Å; S115-Y122 WeakPolarHBondContact O-CB 3.49Å; S115-Y122 PolarHBondContact O-N 3.42Å; S115-I123 PolarHBondContact N-O 3.11Å; S115-I123 PolarHBondContact O-N 3.27Å
116A98.9Very high98.4Very high16 Ų1653.2 Ų53.213%0.13228%0.275CS..EExtended strand (participates in β ladder)trans-126.8143.7174.200000110.8L94 Q95 K120L94-A116 WeakPolarHBondContact CA-O 3.36Å; L94-A116 WeakPolarHBondContact CD1-O 3.38Å; Q95-A116 HydrophobicContact CB-CB 4.34Å; Q95-A116 PolarHBondContact N-O 3.25Å; Q95-A116 PolarHBondContact O-N 3.02Å; A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.29Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.39Å
117Y98.8Very high98.5Very high11 Ų1159 Ų594%0.04330%0.299CS..EExtended strand (participates in β ladder)trans-122.1126.7175.9-173.4-122.1000110.4L77 L80 Y84 Q86 H92 T93 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.04Å; L80-Y117 HydrophobicContact CB-CD1 4.43Å; L80-Y117 HydrophobicContact CB-CD2 4.2Å; L80-Y117 HydrophobicContact CB-CE1 4.06Å; L80-Y117 HydrophobicContact CB-CE2 3.83Å; L80-Y117 HydrophobicContact CB-CG 4.48Å; L80-Y117 HydrophobicContact CD1-CD2 3.62Å; L80-Y117 HydrophobicContact CD1-CE2 3.92Å; L80-Y117 HydrophobicContact CD1-CG 4.12Å; L80-Y117 HydrophobicContact CD2-CG 4.45Å; L80-Y117 HydrophobicContact CG-CD2 4.38Å; L80-Y117 HydrophobicContact CG-CE2 4.46Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.47Å; Y84-Y117 HydrophobicContact CD2-CE1 3.47Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.47Å; Y84-Y117 AromaticContact CE2-CD1 3.45Å; Y84-Y117 HydrophobicContact CE2-CD1 3.45Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.45Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.44Å; Y84-Y117 HydrophobicContact CG-CE1 4.35Å; Q86-Y117 PolarHBondContact OE1-OH 3.26Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.2Å; H92-Y117 AromaticContact CG-CZ 3.99Å; H92-Y117 AromaticContact ND1-CZ 3.89Å; H92-Y117 PolarHBondContact ND1-OH 2.97Å; T93-Y117 WeakPolarHBondContact O-CA 3.2Å; T93-Y117 VanDerWaalsContact O-CD2 3.26Å; T93-Y117 WeakPolarHBondContact O-CD2 3.19Å; Y117-G119 PolarHBondContact O-N 3.44Å; Y117-K120 PolarHBondContact N-O 3.32Å; Y117-K120 PolarHBondContact O-N 2.99Å
118D98.4Very high98.5Very high64 Ų6454.7 Ų54.734%0.34229%0.289SS..THydrogen-bonded Turntrans49.240.2-174.8-66.6-22.5000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.68Å; H92-D118 IonicContact CG-OD1 3.58Å; H92-D118 IonicContact CG-OD2 3.62Å; H92-D118 IonicContact ND1-OD1 2.95Å; H92-D118 IonicContact ND1-OD2 3.57Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å; T93-D118 PolarHBondContact N-OD1 3.33Å; T93-D118 PolarHBondContact O-N 3.44Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.27Å
119G97.8Very high98.5Very high59 Ų5952.7 Ų52.761%0.60828%0.278SS*.THydrogen-bonded Turntrans78.57.1177.300000115.2Y117Y117-G119 PolarHBondContact O-N 3.44Å
120K98.6Very high98.5Very high161 Ų16150.4 Ų50.470%0.727%0.272SS*.EExtended strand (participates in β ladder)trans-113.2145.6175.6-62.9-179.6-178.81790110.7A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.52Å; A116-K120 WeakPolarHBondContact CA-O 3.29Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.39Å; Y117-K120 PolarHBondContact N-O 3.32Å; Y117-K120 PolarHBondContact O-N 2.99Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.27Å; K120-Y122 PolarHBondContact O-N 3.26Å
121D98.7Very high98.5Very high131 Ų13147.3 Ų47.370%0.70127%0.266SS*.EExtended strand (participates in β ladder)trans-53.8135.9173.8-66.9-24000110.5A135D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å
122Y98.8Very high98.5Very high9 Ų947.7 Ų47.74%0.03527%0.267CS..EExtended strand (participates in β ladder)trans-113.8-62.6179.5179.4-107.5000110.2L80 Y84 S115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD1 4.41Å; L80-Y122 HydrophobicContact CD2-CD2 4.01Å; L80-Y122 HydrophobicContact CD2-CE1 3.87Å; L80-Y122 HydrophobicContact CD2-CE2 3.38Å; L80-Y122 HydrophobicContact CD2-CG 4.48Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.33Å; Y84-Y122 HydrophobicContact CE2-CD2 4.35Å; Y84-Y122 HydrophobicContact CE2-CE2 4.07Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.4Å; S115-Y122 WeakPolarHBondContact O-CB 3.49Å; S115-Y122 PolarHBondContact O-N 3.42Å; K120-Y122 PolarHBondContact O-N 3.26Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.79Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 2.84Å; Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.16Å; Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å
123I98.8Very high98.5Very high4 Ų450.4 Ų50.42%0.02129%0.285CS..EExtended strand (participates in β ladder)trans-150.3141.4179.6-161.1171.8000110.4Q114 S115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.39Å; S115-I123 PolarHBondContact N-O 3.11Å; S115-I123 PolarHBondContact O-N 3.27Å; I123-W132 HydrophobicContact CD1-CB 4.28Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; I123-T133 WeakPolarHBondContact CA-O 3.42Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; I123-Q143 HydrophobicContact CD1-CB 3.94Å; I123-W146 HydrophobicContact CD1-CE3 4.01Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.02Å; I123-W146 HydrophobicContact CG2-CZ3 3.69Å
124A98.8Very high98.5Very high27 Ų2751.4 Ų51.422%0.22329%0.293CS..EExtended strand (participates in β ladder)trans-135.2139178.600000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.8Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; A124-T133 PolarHBondContact N-O 3.08Å; A124-T133 PolarHBondContact O-N 3.36Å
125L98.9Very high98.5Very high14 Ų1450.2 Ų50.27%0.07330%0.298CS..EExtended strand (participates in β ladder)trans-71.5126.6167.9-174.665.7000108D113 L129 W132 A152 W155 L159D113-L125 HydrophobicContact CB-CB 3.97Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 WeakPolarHBondContact O-CB 3.27Å; D113-L125 PolarHBondContact O-N 2.92Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 3.99Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-W155 HydrophobicContact CD2-CB 3.99Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å
126N98.8Very high98.5Very high44 Ų4452 Ų5224%0.23531%0.307CS..  trans-70.1162.6179.7-67.6-30.6000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.39Å; N126-L129 PolarHBondContact O-N 2.86Å; N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.24Å; N126-S131 PolarHBondContact ND2-O 3.43Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; N126-T133 PolarHBondContact ND2-OG1 3.06Å; N126-T133 WeakPolarHBondContact OD1-CB 3.28Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
127E97.9Very high98.5Very high134 Ų13456.5 Ų56.563%0.62633%0.332SS*.THydrogen-bonded Turntrans-59-21.5-179.1-67.3-179.1-164.800113.7R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.43Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NE-OE1 3.61Å; R110-E127 VanDerWaalsContact NH1-CD 3.33Å; R110-E127 IonicContact NH1-OE1 3.67Å; R110-E127 PolarHBondContact NH1-OE1 3.08Å; R110-E127 IonicContact NH1-OE2 3.51Å; R110-E127 VanDerWaalsContact NH2-CG 3.32Å; R110-E127 IonicContact NH2-OE1 3.83Å; R110-E127 PolarHBondContact NH2-OE1 3.37Å; E127-L129 PolarHBondContact O-N 2.89Å
128D97.9Very high98.5Very high80 Ų8056.2 Ų56.243%0.42833%0.332SS..THydrogen-bonded Turntrans-71.3-8.4174.668.221.6000114.1N126 S130 S131N126-D128 PolarHBondContact O-N 3.39Å; D128-S130 PolarHBondContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.06Å; D128-S130 PolarHBondContact OD1-N 2.9Å; D128-S130 PolarHBondContact OD1-OG 2.93Å; D128-S130 PolarHBondContact OD2-OG 3.4Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 3.03Å; D128-S131 PolarHBondContact OD1-OG 2.79Å; D128-S131 PolarHBondContact OD2-OG 3.42Å
129L98.4Very high98.5Very high9 Ų953.1 Ų53.15%0.04732%0.316CS..SBendtrans53.330.4-176.6-52-177.6000113.8L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.2Å; L125-L129 HydrophobicContact CD2-CB 4.47Å; L125-L129 HydrophobicContact CD2-CD2 3.79Å; L125-L129 HydrophobicContact CG-CD2 4.31Å; N126-L129 PolarHBondContact O-N 2.86Å; E127-L129 PolarHBondContact O-N 2.89Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; L129-E160 HydrophobicContact CD1-CG 4.25Å
130S98.1Very high98.5Very high69 Ų6953.9 Ų53.948%0.48330%0.304SS..SBendtrans-140.7-23.5-175.168.90000113.7D128D128-S130 PolarHBondContact O-N 3.13Å; D128-S130 WeakPolarHBondContact OD1-CA 3.06Å; D128-S130 PolarHBondContact OD1-N 2.9Å; D128-S130 PolarHBondContact OD1-OG 2.93Å; D128-S130 PolarHBondContact OD2-OG 3.4Å
131S98.2Very high98.5Very high38 Ų3849 Ų4927%0.26629%0.285SS..  trans-123.8161.5-178.669.90000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.46Å; N126-S131 WeakPolarHBondContact CB-OG 3.31Å; N126-S131 PolarHBondContact N-O 3.24Å; N126-S131 PolarHBondContact ND2-O 3.43Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 3.03Å; D128-S131 PolarHBondContact OD1-OG 2.79Å; D128-S131 PolarHBondContact OD2-OG 3.42Å
132W98.8Very high98.5Very high11 Ų1143.6 Ų43.64%0.04226%0.256CS..EExtended strand (participates in β ladder)trans-118.5144.7-176.9-60.292.4000111.6I123 A124 L125 Q143 W146 E151 A152I123-W132 HydrophobicContact CD1-CB 4.28Å; I123-W132 HydrophobicContact CD1-CD2 4.45Å; I123-W132 HydrophobicContact CD1-CE3 4.27Å; I123-W132 HydrophobicContact CD1-CG 4.47Å; I123-W132 HydrophobicContact CG1-CB 4.32Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; A124-W132 CarbonylContact O-C 3.54Å; A124-W132 WeakPolarHBondContact O-CA 3.38Å; L125-W132 HydrophobicContact CB-CE3 3.96Å; L125-W132 HydrophobicContact CB-CH2 3.99Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.16Å; L125-W132 HydrophobicContact CD1-CE3 4.28Å; L125-W132 HydrophobicContact CD1-CH2 3.99Å; L125-W132 HydrophobicContact CD1-CZ2 3.87Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CH2 4.46Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-Q143 HydrophobicContact CB-CG 4.14Å; W132-Q143 PolarHBondContact O-NE2 3.29Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.71Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.37Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; W132-E151 HydrophobicContact CZ2-CB 4.25Å; W132-A152 HydrophobicContact CZ2-CB 4.28Å
133T98.8Very high98.5Very high79 Ų7945 Ų4549%0.48526%0.263SS..EExtended strand (participates in β ladder)trans-105.1116.8164.5-66.50000109.1I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.42Å; A124-T133 PolarHBondContact N-O 3.08Å; A124-T133 PolarHBondContact O-N 3.36Å; N126-T133 PolarHBondContact ND2-OG1 3.06Å; N126-T133 WeakPolarHBondContact OD1-CB 3.28Å; N126-T133 PolarHBondContact OD1-OG1 3.45Å
134A98.7Very high98.5Very high22 Ų2252.2 Ų52.218%0.18229%0.29CS..EExtended strand (participates in β ladder)trans-96.2131174.600000110.4A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.73Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.42Å
135A98.5Very high98.4Very high60 Ų6056.4 Ų56.450%0.49630%0.303SS..SBendtrans-73.6-30.3-17600000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.37Å; Y122-A135 WeakPolarHBondContact O-CB 3.43Å; Y122-A135 PolarHBondContact O-N 2.79Å
136D98.4Very high98.4Very high51 Ų5158.3 Ų58.327%0.27331%0.31SS..SBendtrans-152.8-175.6-178.265.930.2000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.23Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.32Å; Y84-D136 VanDerWaalsContact OH-CG 3.27Å; Y84-D136 PolarHBondContact OH-OD1 3.07Å; Y84-D136 PolarHBondContact OH-OD2 3.19Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.24Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.79Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 3.22Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 3.33Å
137T98.3Very high98.4Very high109 Ų10960.9 Ų60.967%0.66932%0.32SS*.Hα-helixtrans-65.6-27.1-179.451.40000113.9
138A98.1Very high98.4Very high5 Ų558.7 Ų58.74%0.04133%0.325CS..Hα-helixtrans-72.7-44.817500000109.9Y84 Y122 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.23Å; Y84-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CE1-CB 3.7Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.5Å; Y122-A138 HydrophobicContact CE2-CB 4.4Å; Y122-A138 PolarHBondContact OH-O 2.84Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.24Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.47Å; D136-A138 PolarHBondContact OD1-N 2.79Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.82Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.4Å
139A98.5Very high98.4Very high0 Ų057.4 Ų57.40%033%0.326CS..Hα-helixtrans-60.3-34.3174.100000113.2Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.85Å; Y122-A139 HydrophobicContact CE1-CB 4.39Å; Y122-A139 HydrophobicContact CE2-CB 3.72Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.16Å; A134-A139 HydrophobicContact CB-CB 3.73Å; D136-A139 PolarHBondContact O-N 3.31Å; D136-A139 PolarHBondContact OD1-N 3.22Å; A139-I141 PolarHBondContact O-N 2.83Å; A139-T142 WeakPolarHBondContact O-CA 3.4Å; A139-T142 WeakPolarHBondContact O-CB 3.17Å; A139-T142 PolarHBondContact O-N 2.87Å; A139-Q143 PolarHBondContact O-N 2.86Å
140Q98.7Very high98.4Very high75 Ų7564.5 Ų64.535%0.3535%0.352SS..Hα-helixtrans-60.2-27.7173.5-73.6173.89.800113.1A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 3.33Å; A138-Q140 VanDerWaalsContact C-N 3.27Å; A138-Q140 PolarHBondContact O-N 2.82Å; Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 2.91Å; Q140-R144 VanDerWaalsContact O-N 3.1Å
141I98.4Very high98.4Very high59 Ų5963.6 Ų63.630%0.30334%0.34SS..Hα-helixtrans-67-44.5173.9-57.8170000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.03Å; Y83-I141 HydrophobicContact CE1-CD1 4.33Å; Y83-I141 HydrophobicContact CE1-CG2 3.98Å; Y83-I141 HydrophobicContact CE2-CB 4.27Å; Y83-I141 HydrophobicContact CE2-CG2 4.17Å; Y83-I141 HydrophobicContact CG-CD1 4.17Å; A138-I141 VanDerWaalsContact O-CB 3.27Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.4Å; A139-I141 PolarHBondContact O-N 2.83Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 2.86Å
142T98.4Very high98.4Very high17 Ų1762.2 Ų62.210%0.10433%0.33CS..Hα-helixtrans-63.7-45.3174.3-68.30000111.2Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.23Å; Y122-T142 PolarHBondContact OH-OG1 2.9Å; I123-T142 HydrophobicContact CD1-CG2 4.05Å; A139-T142 WeakPolarHBondContact O-CA 3.4Å; A139-T142 WeakPolarHBondContact O-CB 3.17Å; A139-T142 PolarHBondContact O-N 2.87Å; T142-R144 PolarHBondContact O-N 2.91Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 2.82Å; T142-K145 VanDerWaalsContact O-N 3.08Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.12Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.35Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 2.86Å
143Q98.6Very high98.4Very high39 Ų3966.2 Ų66.218%0.18235%0.35CS..Hα-helixtrans-52.1-52.2177.7177.2174.211.800111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.94Å; W132-Q143 HydrophobicContact CB-CG 4.14Å; W132-Q143 PolarHBondContact O-NE2 3.29Å; A134-Q143 HydrophobicContact CB-CB 4.42Å; A139-Q143 PolarHBondContact O-N 2.86Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.87Å; Q143-W146 PolarHBondContact O-N 2.88Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 2.95Å; Q143-E147 WeakPolarHBondContact O-CB 3.14Å; Q143-E147 WeakPolarHBondContact O-CG 3.31Å; Q143-E147 PolarHBondContact O-N 2.86Å
144R98.6Very high98.4Very high155 Ų15568 Ų6859%0.58535%0.352SS*.Hα-helixtrans-59.4-38.3179.2-68.9171.5-165.1151.78.1112.8Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.39Å; Q140-R144 PolarHBondContact O-N 2.91Å; Q140-R144 VanDerWaalsContact O-N 3.1Å; T142-R144 PolarHBondContact O-N 2.91Å; R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.86Å
145K98.3Very high98.4Very high115 Ų11569 Ų6950%0.535%0.352SS..Hα-helixtrans-65.9-44.7176.6-71.6177.4175.8-174.90111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.96Å; I141-K145 WeakPolarHBondContact O-CG 3.25Å; I141-K145 PolarHBondContact O-N 2.86Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 2.82Å; T142-K145 VanDerWaalsContact O-N 3.08Å; Q143-K145 VanDerWaalsContact C-N 3.28Å; Q143-K145 PolarHBondContact O-N 2.87Å; K145-A148 PolarHBondContact O-N 2.9Å; K145-A149 WeakPolarHBondContact O-CB 3.47Å; K145-A149 PolarHBondContact O-N 3.16Å
146W98.3Very high98.4Very high54 Ų5471.3 Ų71.321%0.20535%0.347CS..Hα-helixtrans-70.3-36.8-178.9-74.74.5000112.7I123 W132 T142 Q143 A149 R150 E151I123-W146 HydrophobicContact CD1-CE3 4.01Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CE3 4.48Å; I123-W146 HydrophobicContact CG2-CH2 4.02Å; I123-W146 HydrophobicContact CG2-CZ3 3.69Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.71Å; W132-W146 AromaticContact CE3-CE3 3.76Å; W132-W146 HydrophobicContact CE3-CE3 3.76Å; W132-W146 AromaticContact CE3-CZ3 3.79Å; W132-W146 HydrophobicContact CE3-CZ3 3.79Å; W132-W146 AromaticContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CE3 3.41Å; W132-W146 VanDerWaalsContact CH2-CE3 3.41Å; W132-W146 HydrophobicContact CH2-CH2 4.46Å; W132-W146 AromaticContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CH2-CZ3 3.38Å; W132-W146 HydrophobicContact CZ2-CD2 4.37Å; W132-W146 AromaticContact CZ2-CE3 3.49Å; W132-W146 HydrophobicContact CZ2-CE3 3.49Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.49Å; W132-W146 AromaticContact CZ2-CZ3 3.99Å; W132-W146 HydrophobicContact CZ2-CZ3 3.99Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.27Å; W132-W146 HydrophobicContact CZ3-CZ3 3.27Å; T142-W146 HydrophobicContact CG2-CD2 3.66Å; T142-W146 HydrophobicContact CG2-CE3 4.12Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.35Å; T142-W146 HydrophobicContact CG2-CZ2 3.9Å; T142-W146 HydrophobicContact CG2-CZ3 4.43Å; T142-W146 PolarHBondContact O-N 2.86Å; Q143-W146 PolarHBondContact O-N 2.88Å; Q143-W146 VanDerWaalsContact O-N 3.13Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.98Å; W146-R150 PolarHBondContact O-N 3.13Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.89Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 3.45Å
147E98.4Very high98.4Very high97 Ų9772 Ų7245%0.45336%0.36SS..Hα-helixtrans-63.5-47.4171.5-73.4169.8174.200111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.24Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.47Å; Q143-E147 PolarHBondContact NE2-OE1 2.95Å; Q143-E147 WeakPolarHBondContact O-CB 3.14Å; Q143-E147 WeakPolarHBondContact O-CG 3.31Å; Q143-E147 PolarHBondContact O-N 2.86Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.73Å; E147-R150 PolarHBondContact O-N 3Å
148A98.4Very high98.4Very high89 Ų8969.4 Ų69.474%0.73634%0.339SS*.Hα-helixtrans-61.9-33.2176.900000113R144 K145R144-A148 WeakPolarHBondContact O-CB 3.36Å; R144-A148 PolarHBondContact O-N 2.86Å; K145-A148 PolarHBondContact O-N 2.9Å
149A98.2Very high98.4Very high53 Ų5369.2 Ų69.244%0.43834%0.337SS..THydrogen-bonded Turntrans-88.2-0.4176.700000114K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.47Å; K145-A149 PolarHBondContact O-N 3.16Å; W146-A149 CarbonylContact O-C 3.53Å; W146-A149 PolarHBondContact O-N 2.98Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 2.73Å; A149-E151 HydrophobicContact CB-CG 4.05Å; A149-E151 PolarHBondContact O-N 3.3Å
150R98.1Very high98.4Very high157 Ų15773.6 Ų73.659%0.59236%0.357SS*.THydrogen-bonded Turntrans52.238.7-176.8-55.6177.976.5-168.51.9113W146 E147 A152 E153W146-R150 PolarHBondContact O-N 3.13Å; E147-R150 PolarHBondContact O-N 3Å; R150-A152 VanDerWaalsContact C-N 3.25Å; R150-A152 PolarHBondContact O-N 2.95Å; R150-E153 IonicContact CZ-OE1 3.16Å; R150-E153 IonicContact CZ-OE2 2.78Å; R150-E153 IonicContact NE-OE1 3.18Å; R150-E153 PolarHBondContact NE-OE1 3.35Å; R150-E153 IonicContact NE-OE2 3.95Å; R150-E153 PolarHBondContact NE-OE2 3.08Å; R150-E153 VanDerWaalsContact NE-OE2 3.09Å; R150-E153 IonicContact NH1-OE2 3.31Å; R150-E153 IonicContact NH2-OE1 2.7Å; R150-E153 PolarHBondContact NH2-OE1 3.33Å; R150-E153 IonicContact NH2-OE2 3.48Å; R150-E153 PolarHBondContact NH2-OE2 2.92Å; R150-E153 PolarHBondContact O-N 3.36Å; R150-E153 VanDerWaalsContact O-N 3.15Å
151E98.2Very high98.4Very high51 Ų5171 Ų7124%0.23835%0.35CS..Hα-helixtrans-58.6-35.7-177.7-72.7-75.9171.400112.6W132 W146 A149 E153 Q154 W155W132-E151 HydrophobicContact CZ2-CB 4.25Å; W146-E151 HydrophobicContact CB-CB 3.93Å; W146-E151 HydrophobicContact CB-CG 3.89Å; W146-E151 HydrophobicContact CG-CB 4.15Å; W146-E151 HydrophobicContact CG-CG 3.84Å; W146-E151 PolarHBondContact O-N 3.45Å; A149-E151 HydrophobicContact CB-CG 4.05Å; A149-E151 PolarHBondContact O-N 3.3Å; E151-E153 PolarHBondContact O-N 2.8Å; E151-Q154 PolarHBondContact O-N 3.38Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; E151-W155 VanDerWaalsContact O-CD1 3.3Å; E151-W155 PolarHBondContact O-N 2.72Å
152A98.5Very high98.4Very high8 Ų871.3 Ų71.37%0.06635%0.352CS..Hα-helixtrans-58.5-34.1179.300000112.5L125 W132 R150 W155 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; W132-A152 HydrophobicContact CZ2-CB 4.28Å; R150-A152 VanDerWaalsContact C-N 3.25Å; R150-A152 PolarHBondContact O-N 2.95Å; A152-W155 PolarHBondContact O-N 2.95Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 2.8Å
153E98.3Very high98.4Very high96 Ų9670.5 Ų70.545%0.44935%0.347SS..Hα-helixtrans-70-36.3179.1-65.6172.3-161.400112.2R150 E151 A157R150-E153 IonicContact CZ-OE1 3.16Å; R150-E153 IonicContact CZ-OE2 2.78Å; R150-E153 IonicContact NE-OE1 3.18Å; R150-E153 PolarHBondContact NE-OE1 3.35Å; R150-E153 IonicContact NE-OE2 3.95Å; R150-E153 PolarHBondContact NE-OE2 3.08Å; R150-E153 VanDerWaalsContact NE-OE2 3.09Å; R150-E153 IonicContact NH1-OE2 3.31Å; R150-E153 IonicContact NH2-OE1 2.7Å; R150-E153 PolarHBondContact NH2-OE1 3.33Å; R150-E153 IonicContact NH2-OE2 3.48Å; R150-E153 PolarHBondContact NH2-OE2 2.92Å; R150-E153 PolarHBondContact O-N 3.36Å; R150-E153 VanDerWaalsContact O-N 3.15Å; E151-E153 PolarHBondContact O-N 2.8Å; E153-A157 WeakPolarHBondContact O-CB 3.43Å; E153-A157 PolarHBondContact O-N 2.81Å
154Q98.1Very high98.4Very high115 Ų11569 Ų6954%0.53734%0.341SS..Hα-helixtrans-66.7-44.3174.9-60.9-178.655.300110.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.38Å; E151-Q154 VanDerWaalsContact O-N 3.12Å; Q154-A157 PolarHBondContact O-N 3.04Å; Q154-Y158 PolarHBondContact O-N 3.41Å
155W98.4Very high98.4Very high45 Ų4567.2 Ų67.217%0.1734%0.339CS..Hα-helixtrans-65-43176.5-79.2104.2000112.3Y98 D113 L125 E151 A152 A157 Y158 L159Y98-W155 HydrophobicContact CD1-CH2 4.39Å; Y98-W155 HydrophobicContact CD1-CZ3 4.47Å; Y98-W155 HydrophobicContact CD2-CH2 4.42Å; Y98-W155 AromaticContact CD2-CZ3 3.81Å; Y98-W155 HydrophobicContact CD2-CZ3 3.81Å; Y98-W155 HydrophobicContact CE2-CZ3 4.27Å; Y98-W155 HydrophobicContact CG-CH2 4.3Å; Y98-W155 AromaticContact CG-CZ3 3.93Å; Y98-W155 HydrophobicContact CG-CZ3 3.93Å; D113-W155 HydrophobicContact CB-CE3 4.5Å; L125-W155 HydrophobicContact CD2-CB 3.99Å; E151-W155 VanDerWaalsContact O-CD1 3.3Å; E151-W155 PolarHBondContact O-N 2.72Å; A152-W155 PolarHBondContact O-N 2.95Å; W155-A157 PolarHBondContact O-N 3.39Å; W155-Y158 HydrophobicContact CE3-CD1 4.08Å; W155-Y158 AromaticContact CZ3-CD1 3.94Å; W155-Y158 HydrophobicContact CZ3-CD1 3.94Å; W155-Y158 HydrophobicContact CZ3-CE1 4.29Å; W155-Y158 PolarHBondContact O-N 3.42Å; W155-L159 HydrophobicContact CB-CD1 4.49Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.12Å; W155-L159 WeakPolarHBondContact O-CG 3.41Å; W155-L159 PolarHBondContact O-N 3.48Å
156R98.6Very high98.5Very high107 Ų10764.8 Ų64.840%0.40433%0.327SS..Hα-helixtrans-57.1-48.4173.8-175.7176.8179.2165.68.3111.7L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; A152-R156 VanDerWaalsContact O-CB 3.27Å; A152-R156 WeakPolarHBondContact O-CB 3.44Å; A152-R156 PolarHBondContact O-N 2.8Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.94Å; R156-L159 PolarHBondContact O-N 2.88Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 IonicContact CZ-OE1 3.41Å; R156-E160 IonicContact NE-OE1 3.57Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 IonicContact NE-OE2 2.79Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 3.86Å; R156-E160 PolarHBondContact NH2-OE1 3.49Å; R156-E160 VanDerWaalsContact NH2-OE1 3.1Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.16Å
157A98.6Very high98.5Very high65 Ų6562.2 Ų62.254%0.53732%0.317SS..Hα-helixtrans-60.2-40178.600000112.5E153 Q154 W155 G161E153-A157 WeakPolarHBondContact O-CB 3.43Å; E153-A157 PolarHBondContact O-N 2.81Å; Q154-A157 PolarHBondContact O-N 3.04Å; W155-A157 PolarHBondContact O-N 3.39Å; A157-G161 PolarHBondContact O-N 3.23Å; A157-G161 VanDerWaalsContact O-N 3.1Å
158Y98.6Very high98.5Very high56 Ų5663.2 Ų63.222%0.2232%0.317CS..Iπ-helixtrans-66.5-47.7174.3171.3-99000112.4Y98 Q154 W155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.87Å; Y98-Y158 HydrophobicContact CD2-CE1 3.87Å; Y98-Y158 AromaticContact CE2-CE1 3.75Å; Y98-Y158 HydrophobicContact CE2-CE1 3.75Å; Y98-Y158 AromaticContact CE2-CZ 3.99Å; Q154-Y158 PolarHBondContact O-N 3.41Å; W155-Y158 HydrophobicContact CE3-CD1 4.08Å; W155-Y158 AromaticContact CZ3-CD1 3.94Å; W155-Y158 HydrophobicContact CZ3-CD1 3.94Å; W155-Y158 HydrophobicContact CZ3-CE1 4.29Å; W155-Y158 PolarHBondContact O-N 3.42Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 2.94Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 2.9Å; Y158-L162 HydrophobicContact CD2-CB 3.86Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.04Å; Y158-L162 PolarHBondContact O-N 2.9Å; Y158-L162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.21Å; Y158-C163 PolarHBondContact O-N 3.21Å
159L98.8Very high98.5Very high0 Ų064.3 Ų64.30%030%0.302CS..Iπ-helixtrans-70.1-38.8-174.2-69.9170.4000112.5G99 L125 L129 W155 R156 V164G99-L159 VanDerWaalsContact O-CD2 3.22Å; G99-L159 WeakPolarHBondContact O-CD2 3.41Å; L125-L159 HydrophobicContact CD2-CD1 3.98Å; L129-L159 HydrophobicContact CD1-CB 4.47Å; L129-L159 HydrophobicContact CD2-CD1 3.94Å; W155-L159 HydrophobicContact CB-CD1 4.49Å; W155-L159 VanDerWaalsContact O-CB 3.3Å; W155-L159 WeakPolarHBondContact O-CB 3.12Å; W155-L159 WeakPolarHBondContact O-CG 3.41Å; W155-L159 PolarHBondContact O-N 3.48Å; R156-L159 PolarHBondContact O-N 2.88Å; L159-V164 WeakPolarHBondContact O-CG2 3.43Å
160E98.5Very high98.5Very high92 Ų9261.9 Ų61.943%0.4328%0.281SS..Iπ-helixtrans-78.8-25.5175.9-69.2179.4167.300112.8L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.4Å; L108-E160 HydrophobicContact CD2-CG 3.67Å; L129-E160 HydrophobicContact CD1-CG 4.25Å; R156-E160 HydrophobicContact CG-CG 4.16Å; R156-E160 IonicContact CZ-OE1 3.41Å; R156-E160 IonicContact NE-OE1 3.57Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 IonicContact NE-OE2 2.79Å; R156-E160 PolarHBondContact NE-OE2 2.87Å; R156-E160 IonicContact NH2-OE1 3.86Å; R156-E160 PolarHBondContact NH2-OE1 3.49Å; R156-E160 VanDerWaalsContact NH2-OE1 3.1Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 3.16Å
161G98.5Very high98.5Very high20 Ų2055.1 Ų55.121%0.20626%0.257CS..Iπ-helixtrans-105.9-97.6-178.200000113.1A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.23Å; A157-G161 VanDerWaalsContact O-N 3.1Å; Y158-G161 CarbonylContact O-C 3.52Å; Y158-G161 PolarHBondContact O-N 2.9Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact O-N 3.16Å; G161-V164 PolarHBondContact O-N 3.46Å; G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 2.95Å
162L98.4Very high98.5Very high66 Ų6657.7 Ų57.735%0.34627%0.269SS..Iπ-helixtrans-54-39.6-169.5-72.3176.7000113.6Y158 V164 E165 W166Y158-L162 HydrophobicContact CD2-CB 3.86Å; Y158-L162 HydrophobicContact CD2-CD1 4.31Å; Y158-L162 HydrophobicContact CE2-CB 4.04Å; Y158-L162 PolarHBondContact O-N 2.9Å; Y158-L162 VanDerWaalsContact O-N 3.15Å; L162-V164 PolarHBondContact O-N 2.78Å; L162-E165 PolarHBondContact O-N 3.09Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 2.74Å
163C98.8Very high98.5Very high0 Ų059.7 Ų59.70%028%0.278CS..Hα-helixtrans-59.5-49.3178.8-172.30000111.2M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.18Å; M4-C163 WeakPolarHBondContact CE-O 3.4Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.92Å; C100-C163 WeakPolarHBondContact CB-SG 2.94Å; C100-C163 PolarHBondContact N-SG 3.27Å; C100-C163 WeakPolarHBondContact SG-CB 2.82Å; C100-C163 PolarHBondContact SG-O 2.97Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.31Å; Y158-C163 HydrophobicContact CD1-CB 4.28Å; Y158-C163 HydrophobicContact CE1-CB 3.83Å; Y158-C163 WeakPolarHBondContact O-CB 3.21Å; Y158-C163 PolarHBondContact O-N 3.21Å; G161-C163 VanDerWaalsContact C-N 3.28Å; G161-C163 PolarHBondContact O-N 3.32Å; G161-C163 VanDerWaalsContact O-N 3.16Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.24Å
164V98.8Very high98.5Very high7 Ų755.3 Ų55.34%0.04226%0.259CS..Hα-helixtrans-67.7-41.4180172.50000111.1C100 V102 G106 L108 L159 G161 L162 L167 R168C100-V164 HydrophobicContact CB-CG2 4.29Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.04Å; V102-V164 HydrophobicContact CG1-CG2 3.94Å; G106-V164 WeakPolarHBondContact O-CG1 3.22Å; L108-V164 HydrophobicContact CB-CG2 4.08Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å; L159-V164 WeakPolarHBondContact O-CG2 3.43Å; G161-V164 PolarHBondContact O-N 3.46Å; L162-V164 PolarHBondContact O-N 2.78Å; V164-L167 PolarHBondContact O-N 2.89Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.41Å
165E98.7Very high98.4Very high118 Ų11854.6 Ų54.655%0.55125%0.254SS*.Hα-helixtrans-60.6-48177.7-71.4174.5-176.500111.9G161 L162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.44Å; G161-E165 PolarHBondContact O-N 2.95Å; L162-E165 PolarHBondContact O-N 3.09Å; E165-R168 PolarHBondContact O-N 2.81Å; E165-R169 PolarHBondContact O-N 3.48Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.6Very high98.3Very high64 Ų6460 Ų6024%0.24228%0.282CS..Hα-helixtrans-67.5-42.2177.8-81.9108.8000112.3M4 Y58 L162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.11Å; M4-W166 HydrophobicContact SD-CB 4.44Å; Y58-W166 AromaticContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CH2 3.64Å; Y58-W166 HydrophobicContact CD2-CZ2 4.15Å; Y58-W166 HydrophobicContact CD2-CZ3 4.09Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CZ2 4.42Å; Y58-W166 HydrophobicContact CE2-CZ3 4.06Å; L162-W166 WeakPolarHBondContact O-CB 3.48Å; L162-W166 PolarHBondContact O-N 2.74Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.27Å; W166-R169 WeakPolarHBondContact O-CB 3.14Å; W166-R169 PolarHBondContact O-N 2.93Å; W166-R169 VanDerWaalsContact O-N 3.16Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; 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 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 PolarHBondContact O-N 3.04Å
167L98.8Very high98.2Very high0 Ų057 Ų570%028%0.275CS..Hα-helixtrans-57.6-46175.3174.652.9000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.37Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.49Å; M4-L167 HydrophobicContact SD-CB 4.44Å; V27-L167 HydrophobicContact CG1-CD1 3.62Å; V27-L167 HydrophobicContact CG2-CD1 4.22Å; V102-L167 HydrophobicContact CB-CD2 4.37Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.6Å; V102-L167 HydrophobicContact CG2-CG 4.25Å; C163-L167 VanDerWaalsContact O-CB 3.32Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.24Å; V164-L167 PolarHBondContact O-N 2.89Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.31Å; L167-Y170 PolarHBondContact O-N 2.9Å; L167-L171 HydrophobicContact CD1-CD1 3.91Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.27Å
168R98.6Very high98.1Very high118 Ų11854.1 Ų54.145%0.44525%0.251SS..Hα-helixtrans-59.9-43.8175.9-72.8172.2-176.8-176.83.9112.3G106 V164 E165 W166 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.26Å; G106-R168 PolarHBondContact O-NE 3.04Å; G106-R168 PolarHBondContact O-NH2 3.14Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.34Å; V164-R168 PolarHBondContact O-N 3.41Å; E165-R168 PolarHBondContact O-N 2.81Å; W166-R168 VanDerWaalsContact C-N 3.33Å; W166-R168 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 2.99Å; R168-E172 PolarHBondContact O-N 3.28Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R98.4Very high98Very high113 Ų11356.6 Ų56.643%0.42626%0.264SS..Hα-helixtrans-60.4-45.5175.9176.9178.4172.797.9-7111.3E54 E165 W166 L167 E172 N173E54-R169 IonicContact OE1-CZ 2.87Å; E54-R169 IonicContact OE1-NE 3.97Å; E54-R169 PolarHBondContact OE1-NE 2.83Å; E54-R169 IonicContact OE1-NH2 2.79Å; E54-R169 PolarHBondContact OE1-NH2 3.32Å; E54-R169 VanDerWaalsContact OE1-NH2 3.16Å; E54-R169 IonicContact OE2-CZ 3.27Å; E54-R169 IonicContact OE2-NE 4Å; E54-R169 IonicContact OE2-NH2 3.55Å; E54-R169 PolarHBondContact OE2-NH2 2.85Å; E165-R169 PolarHBondContact O-N 3.48Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.14Å; W166-R169 PolarHBondContact O-N 2.93Å; W166-R169 VanDerWaalsContact O-N 3.16Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.31Å; R169-E172 PolarHBondContact O-N 2.65Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 3.45Å; R169-N173 PolarHBondContact O-ND2 3.22Å; R169-N173 PolarHBondContact O-OD1 3.37Å
170Y98.6Very high97.9Very high2 Ų262.1 Ų62.11%0.00829%0.285CS..Hα-helixtrans-65.2-39.1178.7-61.1-27.4000112.4M4 V27 F32 W50 I51 Y58 W166 L167 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å; V27-Y170 HydrophobicContact CG2-CD2 3.99Å; F32-Y170 HydrophobicContact CE2-CD2 4.37Å; F32-Y170 AromaticContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CE2-CE2 3.74Å; F32-Y170 HydrophobicContact CZ-CD2 4.42Å; F32-Y170 AromaticContact CZ-CE2 3.88Å; F32-Y170 HydrophobicContact CZ-CE2 3.88Å; W50-Y170 HydrophobicContact CE3-CD1 4.32Å; W50-Y170 HydrophobicContact CE3-CG 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.45Å; W50-Y170 HydrophobicContact CH2-CG 4.13Å; W50-Y170 AromaticContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD1 3.68Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 HydrophobicContact CZ3-CE1 4.41Å; W50-Y170 AromaticContact CZ3-CG 3.58Å; W50-Y170 HydrophobicContact CZ3-CG 3.58Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.29Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.32Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.47Å; Y58-Y170 PolarHBondContact OH-OH 3.25Å; W166-Y170 HydrophobicContact CB-CE2 4Å; W166-Y170 HydrophobicContact CD2-CE1 4.49Å; W166-Y170 HydrophobicContact CE3-CD1 4.33Å; 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 4.35Å; W166-Y170 AromaticContact CE3-CZ 3.41Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.41Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 VanDerWaalsContact O-CD2 3.3Å; W166-Y170 WeakPolarHBondContact O-CD2 3.44Å; W166-Y170 PolarHBondContact O-N 3.04Å; L167-Y170 PolarHBondContact O-N 2.9Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.27Å; Y170-N173 PolarHBondContact O-N 3.45Å; Y170-G174 WeakPolarHBondContact O-CA 3.42Å; Y170-G174 PolarHBondContact O-N 3.12Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å
171L98.5Very high97.9Very high15 Ų1559.1 Ų59.18%0.07928%0.276CS..Hα-helixtrans-63-36.9175-70.7169.5000112.6H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.73Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.45Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.91Å; L167-L171 HydrophobicContact CD1-CD2 4.41Å; L167-L171 HydrophobicContact CD1-CG 3.9Å; L167-L171 HydrophobicContact CG-CD1 4.04Å; L167-L171 HydrophobicContact CG-CG 4.48Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.45Å; L167-L171 PolarHBondContact O-N 3.27Å; R168-L171 PolarHBondContact O-N 2.99Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.4Å; L171-K175 WeakPolarHBondContact O-CB 3.46Å; L171-K175 PolarHBondContact O-N 3.03Å; L171-K175 VanDerWaalsContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 PolarHBondContact O-NE2 3.29Å
172E98.3Very high97.9Very high104 Ų10459.9 Ų59.949%0.48628%0.276SS..Hα-helixtrans-70.8-48.6174.2-178.255.2-141.600111.2R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.28Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 2.65Å; Y170-E172 VanDerWaalsContact C-N 3.32Å; Y170-E172 PolarHBondContact O-N 3.27Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.24Å; E172-K175 WeakPolarHBondContact O-CG 3.45Å; E172-K175 PolarHBondContact O-N 2.92Å; E172-K175 IonicContact OE1-NZ 3.46Å; E172-K175 PolarHBondContact OE1-NZ 3.32Å
173N98.1Very high97.9Very high50 Ų5059.9 Ų59.927%0.26728%0.279SS..Hα-helixtrans-60-39.9-179.9-67.6-11.4000112.2W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.44Å; Q53-N173 VanDerWaalsContact NE2-CB 3.31Å; Q53-N173 PolarHBondContact NE2-ND2 2.89Å; Q53-N173 PolarHBondContact NE2-OD1 2.98Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.08Å; E54-N173 PolarHBondContact OE1-ND2 2.88Å; R169-N173 WeakPolarHBondContact O-CB 3.35Å; R169-N173 PolarHBondContact O-N 3.45Å; R169-N173 PolarHBondContact O-ND2 3.22Å; R169-N173 PolarHBondContact O-OD1 3.37Å; Y170-N173 PolarHBondContact O-N 3.45Å
174G97.9Very high97.9Very high4 Ų460.3 Ų60.34%0.04128%0.282CS..THydrogen-bonded Turntrans-100.513.8-176.200000114.5Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.42Å; Y170-G174 PolarHBondContact O-N 3.12Å; E172-G174 VanDerWaalsContact C-N 3.29Å; E172-G174 PolarHBondContact O-N 3.24Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.19Å; G174-E176 VanDerWaalsContact O-N 3.08Å; G174-T177 CarbonylContact O-C 3.54Å; G174-T177 WeakPolarHBondContact O-CA 3.36Å; G174-T177 PolarHBondContact O-N 2.83Å; G174-T177 PolarHBondContact O-OG1 3.33Å; G174-L178 PolarHBondContact O-N 2.86Å
175K96.9Very high97.9Very high101 Ų10167.5 Ų67.544%0.43931%0.313SS..Hα-helixtrans-51.7-37.1-168.266.3-173.8169.9-161.80115.4L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.4Å; L171-K175 WeakPolarHBondContact O-CB 3.46Å; L171-K175 PolarHBondContact O-N 3.03Å; L171-K175 VanDerWaalsContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CG 3.45Å; E172-K175 PolarHBondContact O-N 2.92Å; E172-K175 IonicContact OE1-NZ 3.46Å; E172-K175 PolarHBondContact OE1-NZ 3.32Å; K175-T177 PolarHBondContact O-N 3.17Å; K175-Q179 PolarHBondContact O-N 3.3Å
176E95.5Very high97.9Very high159 Ų15963.6 Ų63.674%0.74330%0.297SS*.Hα-helixtrans-63.2-23.7179.4-62-174.3167.900113G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.19Å; G174-E176 VanDerWaalsContact O-N 3.08Å; E176-R180 PolarHBondContact O-NH1 3.13Å; E176-R180 VanDerWaalsContact O-NH1 3.08Å
177T95.5Very high97.9Very high44 Ų4464.3 Ų64.327%0.2730%0.303SS..Hα-helixtrans-106.8-65.1178.755.50000110.4G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.54Å; G174-T177 WeakPolarHBondContact O-CA 3.36Å; G174-T177 PolarHBondContact O-N 2.83Å; G174-T177 PolarHBondContact O-OG1 3.33Å; K175-T177 PolarHBondContact O-N 3.17Å; T177-Q179 VanDerWaalsContact C-N 3.3Å; T177-Q179 PolarHBondContact O-N 2.87Å; T177-R180 WeakPolarHBondContact O-CB 3.21Å; T177-R180 PolarHBondContact O-N 2.78Å; T177-R238 VanDerWaalsContact CB-NH1 3.31Å; T177-R238 PolarHBondContact O-NH1 3.08Å; T177-R238 PolarHBondContact O-NH2 2.82Å
178L96.8Very high97.9Very high4 Ų465.4 Ų65.42%0.02131%0.31CS..Hα-helixtrans-63.7-29.5-168.3-62.3174.1000114.1V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.3Å; V27-L178 HydrophobicContact CB-CD2 4.18Å; V27-L178 HydrophobicContact CG1-CD1 3.93Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å; T30-L178 HydrophobicContact CG2-CD2 4.06Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.38Å; W50-L178 HydrophobicContact CZ2-CD1 3.83Å; W50-L178 HydrophobicContact CZ2-CD2 4.18Å; W50-L178 HydrophobicContact CZ2-CG 4.44Å; Y170-L178 WeakPolarHBondContact O-CD1 3.29Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 2.86Å
179Q96.1Very high97.9Very high108 Ų10861.4 Ų61.451%0.50530%0.299SS..THydrogen-bonded Turntrans-97.910.9178.8-57.6-175.937.800112.6L171 K175 T177L171-Q179 PolarHBondContact O-NE2 3.29Å; K175-Q179 PolarHBondContact O-N 3.3Å; T177-Q179 VanDerWaalsContact C-N 3.3Å; T177-Q179 PolarHBondContact O-N 2.87Å
180R97.1Very high97.8Very high115 Ų11558.3 Ų58.343%0.43429%0.289SS..  trans-107.6120.3178.2-168.8-176.677.6-1435110.2E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 3.13Å; E176-R180 VanDerWaalsContact O-NH1 3.08Å; T177-R180 WeakPolarHBondContact O-CB 3.21Å; T177-R180 PolarHBondContact O-N 2.78Å; R180-D182 IonicContact CZ-OD1 3.15Å; R180-D182 IonicContact CZ-OD2 3.21Å; R180-D182 IonicContact NE-OD1 2.62Å; R180-D182 PolarHBondContact NE-OD1 3.12Å; R180-D182 IonicContact NE-OD2 3.54Å; R180-D182 IonicContact NH2-OD1 2.91Å; R180-D182 PolarHBondContact NH2-OD1 3.15Å; R180-D182 IonicContact NH2-OD2 3.67Å; R180-D182 PolarHBondContact NH2-OD2 2.99Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å
181A98.1Very high97.8Very high30 Ų3062.1 Ų62.125%0.24831%0.306CS..  trans-87.8125.2166.600000109.8Y208 E263A181-Y208 CarbonylContact C-O 3.6Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.38Å; A181-E263 HydrophobicContact CB-CG 3.95Å; A181-E263 WeakPolarHBondContact CB-OE1 3.12Å
182D98.4Very high97.7Very high36 Ų3666.1 Ų66.119%0.19333%0.334CS..BIsolated β-bridgetrans-96.8115.1174.3-67.7-35.3000107.6R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.15Å; R180-D182 IonicContact CZ-OD2 3.21Å; R180-D182 IonicContact NE-OD1 2.62Å; R180-D182 PolarHBondContact NE-OD1 3.12Å; R180-D182 IonicContact NE-OD2 3.54Å; R180-D182 IonicContact NH2-OD1 2.91Å; R180-D182 PolarHBondContact NH2-OD1 3.15Å; R180-D182 IonicContact NH2-OD2 3.67Å; R180-D182 PolarHBondContact NH2-OD2 2.99Å; D182-F207 CarbonylContact O-C 3.6Å; D182-F207 WeakPolarHBondContact O-CA 3.1Å; D182-F207 WeakPolarHBondContact O-CB 3.27Å; D182-Y208 PolarHBondContact N-O 3.44Å; D182-Y208 PolarHBondContact O-N 3.2Å; D182-H262 PolarHBondContact O-CE1 3.28Å
183P98.6Very high97.5Very high65 Ų6565.8 Ų65.842%0.42233%0.334SS..  trans-70.6149.8-176.226.2-33.2000112.5K185 L265P183-K185 PolarHBondContact O-N 2.97Å; P183-L265 HydrophobicContact CB-CD2 3.92Å; P183-L265 HydrophobicContact CB-CG 4.44Å
184P98.8Very high97.4Very high10 Ų1065.9 Ų65.97%0.06534%0.339CS..  trans-67.1133179.428.3-35.5000111.9T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 2.66Å; P184-A204 HydrophobicContact CB-CB 3.83Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.17Å; P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.07Å; P184-V260 HydrophobicContact CG-CG1 3.94Å; 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 high97.2Very high157 Ų15772.9 Ų72.968%0.68338%0.375SS*.EExtended strand (participates in β ladder)trans-78114.6162.8-62.9174.1-172.6170.10107.6P183 L205P183-K185 PolarHBondContact O-N 2.97Å; K185-L205 PolarHBondContact N-O 3.24Å; K185-L205 PolarHBondContact O-N 3Å
186T98.8Very high97.1Very high36 Ų3674.9 Ų74.922%0.22139%0.386CS..EExtended strand (participates in β ladder)trans-114.2142.7-171.451.60000112P184 W203 A204 V260 L269P184-T186 HydrophobicContact CB-CG2 3.97Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 2.66Å; T186-W203 WeakPolarHBondContact CA-O 3.39Å; T186-A204 HydrophobicContact CG2-CB 4.31Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.34Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.16Å
187H98.6Very high97.1Very high79 Ų7971.7 Ų71.737%0.36637%0.371SS..EExtended strand (participates in β ladder)trans-159.3160.3172.363.6-76.7000110.1W203H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.34Å; H187-W203 AromaticContact CE1-CD1 3.96Å; H187-W203 AromaticContact CE1-CG 3.71Å; H187-W203 PolarHBondContact N-O 2.95Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.73Å; H187-W203 PolarHBondContact O-N 3Å
188V98.8Very high97.2Very high23 Ų2369.6 Ų69.614%0.13936%0.358CS..EExtended strand (participates in β ladder)trans-111.6131175.2-179.20000108.8L200 R201 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; V188-R201 CarbonylContact C-O 3.55Å; V188-R201 WeakPolarHBondContact CA-O 3.41Å; V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; V188-L271 HydrophobicContact CG2-CB 3.83Å; V188-W273 HydrophobicContact CG1-CB 3.94Å
189T98.5Very high97.3Very high35 Ų3570.4 Ų70.422%0.21536%0.363CS..EExtended strand (participates in β ladder)trans-107.1147.9170.965.80000110.4H191 L200 R201T189-H191 PolarHBondContact OG1-NE2 3.18Å; T189-L200 WeakPolarHBondContact O-CA 3.18Å; T189-R201 PolarHBondContact N-O 3.16Å; T189-R201 PolarHBondContact O-N 2.73Å
190H98.1Very high97.5Very high47 Ų4765.2 Ų65.222%0.21834%0.339CS..EExtended strand (participates in β ladder)trans-118.6128.1179.5171.1-92.2000109.8A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.34Å; H190-T199 WeakPolarHBondContact CA-O 3.34Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; H190-E253 IonicContact NE2-OE1 3.93Å; H190-W273 HydrophobicContact CB-CD2 3.86Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.69Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact ND1-CZ2 3.82Å
191H97.2Very high97.5Very high82 Ų8262.3 Ų62.338%0.3833%0.328SS..EExtended strand (participates in β ladder)trans-130.8105.2-178.7-56.7-74.3000109.9T189 I193 A198 T199 R201T189-H191 PolarHBondContact OG1-NE2 3.18Å; H191-I193 PolarHBondContact O-N 3.23Å; H191-A198 CarbonylContact O-C 3.53Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; H191-T199 PolarHBondContact N-O 3.45Å; H191-T199 PolarHBondContact O-N 3.46Å; H191-R201 PolarHBondContact CD2-NH1 3.31Å; H191-R201 PolarHBondContact NE2-NH1 2.97Å
192P96.5Very high97.6Very high100 Ų10060.9 Ų60.965%0.64932%0.316SS*.EExtended strand (participates in β ladder)trans-57.7131.6173-21.831.9000111.1
193I95.4Very high97.6Very high97 Ų9761.5 Ų61.550%0.49732%0.316SS..  trans-101.2-43.3173.9-56.2166.9000109.4H191 E197 T199 V247H191-I193 PolarHBondContact O-N 3.23Å; I193-E197 PolarHBondContact N-O 2.96Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.29Å; I193-V247 HydrophobicContact CD1-CG1 3.94Å; I193-V247 HydrophobicContact CD1-CG2 4Å
194S95.2Very high97.6Very high52 Ų5258.4 Ų58.436%0.36430%0.296SS..SBendtrans-148.2-178.3179.572.60000110.5H196 E197S194-H196 PolarHBondContact O-N 2.89Å; 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 3.48Å; S194-E197 VanDerWaalsContact N-O 3.11Å; S194-E197 PolarHBondContact OG-N 2.81Å
195D92.9Very high97.6Very high151 Ų15160.5 Ų60.581%0.80731%0.306SS*.SBendtrans-65.6-9.7172.6-65.2-20.9000113.3
196H95.1Very high97.6Very high143 Ų14354.1 Ų54.166%0.66229%0.285SS*.SBendtrans-117.1-16.1-175.2-56.1-44.5000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 2.89Å; 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 3.6Å; H196-P249 WeakPolarHBondContact O-CA 3.43Å; H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.14Å
197E96.7Very high97.6Very high91 Ų9152.4 Ų52.443%0.42527%0.274SS..EExtended strand (participates in β ladder)trans-144.4146.3-170-66.4-179.6154.800112.7I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.96Å; S194-E197 PolarHBondContact N-O 3.48Å; S194-E197 VanDerWaalsContact N-O 3.11Å; S194-E197 PolarHBondContact OG-N 2.81Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; E197-V248 WeakPolarHBondContact CA-O 3.31Å; E197-S250 PolarHBondContact N-OG 2.7Å
198A97.7Very high97.6Very high1 Ų148.8 Ų48.81%0.00826%0.258CS..EExtended strand (participates in β ladder)trans-136.7154.2171.500000111.2H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.34Å; H191-A198 CarbonylContact O-C 3.53Å; H191-A198 WeakPolarHBondContact O-CA 3.41Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å; A198-V248 PolarHBondContact N-O 2.68Å; A198-V248 PolarHBondContact O-N 3.33Å
199T98.5Very high97.6Very high20 Ų2048.5 Ų48.512%0.12326%0.256CS..EExtended strand (participates in β ladder)trans-88.9125.9167-52.30000109.8H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.34Å; H191-T199 PolarHBondContact N-O 3.45Å; H191-T199 PolarHBondContact O-N 3.46Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.29Å; T199-A245 HydrophobicContact CG2-CB 3.84Å; T199-V246 WeakPolarHBondContact CA-O 3.48Å
200L98.8Very high97.6Very high0 Ų047.7 Ų47.70%025%0.253CS..EExtended strand (participates in β ladder)trans-95.8123.7160.4-62.2-176.7000108.9V188 T189 H190 W216 A245 V246 V248 E253 Y256 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-L200 HydrophobicContact CG1-CD2 4.43Å; T189-L200 WeakPolarHBondContact O-CA 3.18Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.72Å; L200-W216 HydrophobicContact CB-CZ3 4.42Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.15Å; L200-W216 HydrophobicContact CG-CH2 4.47Å; L200-A245 CarbonylContact O-C 3.49Å; L200-A245 WeakPolarHBondContact O-CA 3.2Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 3.09Å; L200-V246 PolarHBondContact O-N 3.02Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.17Å; L200-E253 HydrophobicContact CD2-CG 4.33Å; L200-Y256 HydrophobicContact CD1-CG 4.48Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.15Å
201R98.8Very high97.6Very high54 Ų5452.2 Ų52.220%0.20427%0.274CS..EExtended strand (participates in β ladder)trans-118.9117.7177.1-175.7178.5-65.3115.9-0.2110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.55Å; V188-R201 WeakPolarHBondContact CA-O 3.41Å; T189-R201 PolarHBondContact N-O 3.16Å; T189-R201 PolarHBondContact O-N 2.73Å; H191-R201 PolarHBondContact CD2-NH1 3.31Å; H191-R201 PolarHBondContact NE2-NH1 2.97Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.45Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.17Å; R201-W243 HydrophobicContact CG-CE3 3.99Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A245 HydrophobicContact CB-CB 4.13Å; R201-A245 HydrophobicContact CG-CB 4.18Å
202C98.8Very high97.6Very high0 Ų048.9 Ų48.90%026%0.259CS..EExtended strand (participates in β ladder)trans-90.7122.7174.4-172.80000109.8W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.67Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.44Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.5Å; C202-A244 PolarHBondContact N-O 2.96Å; C202-A244 PolarHBondContact O-N 3.46Å; C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.32Å; C202-C258 WeakPolarHBondContact SG-CB 3.25Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.34Å
203W98.8Very high97.7Very high48 Ų4846.8 Ų46.818%0.18225%0.245CC..EExtended strand (participates in β ladder)trans-104.4142179.7-71.690.7000111.1T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.39Å; H187-W203 VanDerWaalsContact CE1-CB 3.43Å; H187-W203 WeakPolarHBondContact CE1-CB 3.34Å; H187-W203 AromaticContact CE1-CD1 3.96Å; H187-W203 AromaticContact CE1-CG 3.71Å; H187-W203 PolarHBondContact N-O 2.95Å; H187-W203 AromaticContact NE2-CD1 3.52Å; H187-W203 AromaticContact NE2-CG 3.73Å; H187-W203 PolarHBondContact O-N 3Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.45Å; W203-L205 HydrophobicContact CE3-CD2 3.83Å; W203-L205 HydrophobicContact CZ3-CD2 4.33Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ2-CG 4.47Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.44Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.44Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å
204A98.9Very high97.9Very high0 Ų042.5 Ų42.50%022%0.222CC..EExtended strand (participates in β ladder)trans-125.5123.2161.900000108.1P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.83Å; T186-A204 HydrophobicContact CG2-CB 4.31Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.48Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.9Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; A204-K242 PolarHBondContact N-O 3.37Å; A204-K242 PolarHBondContact O-N 2.98Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98.1Very high55 Ų5541.9 Ų41.929%0.28822%0.217SC..EExtended strand (participates in β ladder)trans-130.3148.9-175.2-59.2177.1000111K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.24Å; K185-L205 PolarHBondContact O-N 3Å; W203-L205 HydrophobicContact CE3-CD2 3.83Å; W203-L205 HydrophobicContact CZ3-CD2 4.33Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.95Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å
206G98.5Very high98.3Very high23 Ų2334.8 Ų34.824%0.23718%0.178CC..EExtended strand (participates in β ladder)trans70.527.5167.600000114T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.49Å; G206-F240 PolarHBondContact N-O 3.01Å
207F98.8Very high98.5Very high0 Ų029.9 Ų29.90%016%0.156CC..EExtended strand (participates in β ladder)trans-99.1153.1-179.360.4-88.4000112.7D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.6Å; D182-F207 WeakPolarHBondContact O-CA 3.1Å; D182-F207 WeakPolarHBondContact O-CB 3.27Å; P184-F207 HydrophobicContact CB-CB 3.85Å; P184-F207 HydrophobicContact CB-CD1 3.96Å; P184-F207 HydrophobicContact CB-CG 4.17Å; A204-F207 HydrophobicContact CB-CD1 4.06Å; A204-F207 HydrophobicContact CB-CE1 3.85Å; A204-F207 WeakPolarHBondContact O-CE1 3.48Å; L205-F207 VanDerWaalsContact C-N 3.32Å; L205-F207 PolarHBondContact O-N 2.95Å; F207-P209 VanDerWaalsContact CD2-O 3.29Å; F207-P209 WeakPolarHBondContact CD2-O 3.18Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.78Å; F207-I212 HydrophobicContact CE1-CG2 4.48Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.61Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.83Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; F207-T239 CarbonylContact O-C 3.56Å; F207-T239 WeakPolarHBondContact O-CA 3.29Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.25Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.4Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.39Å; F207-F240 PolarHBondContact O-N 2.72Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.12Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.79Å
208Y98.6Very high98.6Very high3 Ų329 Ų291%0.01215%0.149CC..BIsolated β-bridgetrans-148.4137.2171.5176.9-82.6000108.1D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.83Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.28Å; T30-Y208 PolarHBondContact OG1-OH 3.15Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å; A181-Y208 CarbonylContact C-O 3.6Å; A181-Y208 VanDerWaalsContact CA-O 3.28Å; A181-Y208 WeakPolarHBondContact CA-O 3.38Å; D182-Y208 PolarHBondContact N-O 3.44Å; D182-Y208 PolarHBondContact O-N 3.2Å; Y208-R238 HydrophobicContact CD2-CG 3.87Å; Y208-R238 HydrophobicContact CE2-CG 4.04Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; Y208-H262 PolarHBondContact O-CE1 3.47Å; Y208-H262 PolarHBondContact O-NE2 2.89Å
209P98.4Very high98.5Very high16 Ų1633.7 Ų33.710%0.10417%0.174CC..SBendcis-71.5-1770.430.2-37.4000113.4D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.45Å; F207-P209 VanDerWaalsContact CD2-O 3.29Å; F207-P209 WeakPolarHBondContact CD2-O 3.18Å; P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.02Å; P209-H262 PolarHBondContact O-NE2 3.15Å; P209-E263 VanDerWaalsContact CD-CD 3.43Å; P209-E263 WeakPolarHBondContact CD-OE1 3.39Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.26Å; P209-E263 WeakPolarHBondContact CG-OE1 3.32Å
210A98.4Very high98.3Very high18 Ų1835 Ų3515%0.14919%0.191CC..SBendtrans-71.1-24-176.600000113.8D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.36Å; D29-A210 PolarHBondContact OD2-N 2.87Å; A210-I212 PolarHBondContact O-N 2.67Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.4Very high98.3Very high143 Ų14341.9 Ų41.967%0.66822%0.223SC*.  trans-66.2117.9-178.6-173.457.4-142.300110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.31Å; P209-E211 PolarHBondContact O-N 3.02Å; E211-H262 PolarHBondContact O-CD2 2.8Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å
212I98.7Very high98.2Very high12 Ų1243.8 Ų43.86%0.06224%0.237CC..  trans-153.7144-178.1-162.3172.4000109.8P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 4.01Å; P184-I212 HydrophobicContact CG-CD1 4.07Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.25Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CE1-CD1 3.78Å; F207-I212 HydrophobicContact CE1-CG2 4.48Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.9Å; F207-I212 HydrophobicContact CE2-CG1 4.4Å; F207-I212 HydrophobicContact CE2-CG2 3.61Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.14Å; F207-I212 HydrophobicContact CZ-CD1 3.83Å; F207-I212 HydrophobicContact CZ-CG2 3.58Å; A210-I212 PolarHBondContact O-N 2.67Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.56Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.07Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.33Å; I212-H262 HydrophobicContact CD1-CB 4.44Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98.1Very high56 Ų5645 Ų4534%0.34424%0.243SC..EExtended strand (participates in β ladder)trans-114124.1172.2-61.20000110T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.98Å; T213-V260 WeakPolarHBondContact O-CA 3.21Å; T213-Q261 PolarHBondContact N-O 3.46Å; T213-Q261 PolarHBondContact O-N 2.92Å
214L98.6Very high97.9Very high6 Ų647.8 Ų47.83%0.03127%0.266CS..EExtended strand (participates in β ladder)trans-119.9120.9172.2-8867000108.3A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.9Å; A204-L214 HydrophobicContact CB-CD2 4.08Å; A204-L214 HydrophobicContact CB-CG 4.49Å; I212-L214 HydrophobicContact CB-CD1 4.45Å; I212-L214 HydrophobicContact CD1-CD1 3.56Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; L214-L229 HydrophobicContact CB-CD1 4.31Å; L214-K242 HydrophobicContact CD1-CD 4.3Å; L214-K242 HydrophobicContact CD2-CB 4.4Å; L214-K242 HydrophobicContact CD2-CG 4.5Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; L214-H259 WeakPolarHBondContact CA-O 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.09Å; L214-V260 HydrophobicContact CG-CG2 4.35Å
215T98.5Very high97.7Very high40 Ų4056.9 Ų56.925%0.24531%0.308CS..EExtended strand (participates in β ladder)trans-132.2147.5176.657.70000111.4T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.98Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.33Å; T215-H259 PolarHBondContact N-O 2.79Å; T215-H259 PolarHBondContact O-N 3.44Å
216W98.7Very high97.5Very high1 Ų159.8 Ų59.80%0.00432%0.324CS..EExtended strand (participates in β ladder)trans-102137.3168.4-82.8104.7000110V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.86Å; V188-W216 HydrophobicContact CG1-CZ2 4.24Å; V188-W216 HydrophobicContact CG2-CH2 4.24Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.72Å; L200-W216 HydrophobicContact CB-CZ3 4.42Å; L200-W216 HydrophobicContact CD1-CH2 4.01Å; L200-W216 HydrophobicContact CD1-CZ3 4.15Å; L200-W216 HydrophobicContact CG-CH2 4.47Å; C202-W216 HydrophobicContact CB-CZ2 3.67Å; W216-Q223 HydrophobicContact CB-CB 4.34Å; W216-Q223 PolarHBondContact O-N 2.88Å; W216-A244 PolarHBondContact NE1-O 3.45Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.37Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.81Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; W216-T257 WeakPolarHBondContact CA-O 3.45Å; W216-C258 HydrophobicContact CD2-CB 4.18Å; W216-C258 HydrophobicContact CE3-CB 4.15Å; W216-C258 HydrophobicContact CH2-CB 4.02Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.07Å
217Q98.6Very high97.4Very high41 Ų4159.8 Ų59.819%0.19232%0.319CS..EExtended strand (participates in β ladder)trans-119.6144.4170.9-69.8-174.3-9.800110.3E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 2.99Å; Q217-Y256 CarbonylContact O-C 3.58Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; Q217-T257 PolarHBondContact N-O 2.96Å; Q217-T257 PolarHBondContact O-N 3.16Å; Q217-H259 PolarHBondContact OE1-CE1 3.34Å; Q217-H259 PolarHBondContact OE1-NE2 3.01Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å
218R98.2Very high97.4Very high72 Ų7265.4 Ų65.427%0.27235%0.346SS..EExtended strand (participates in β ladder)trans-115.9119.6167.9-175.9-171.5-175179.70.6108.1G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.08Å; R218-E221 PolarHBondContact N-O 3.03Å; R218-E221 PolarHBondContact O-N 2.62Å; R218-Q223 HydrophobicContact CB-CG 4Å; R218-E252 IonicContact CZ-OE2 3.51Å; R218-E252 IonicContact NE-OE2 3.94Å; R218-E252 IonicContact NH2-OE1 3.84Å; R218-E252 IonicContact NH2-OE2 3.25Å; R218-E252 PolarHBondContact NH2-OE2 2.91Å; R218-R255 WeakPolarHBondContact CA-O 2.93Å; R218-R255 HydrophobicContact CG-CB 4.42Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.23Å; R218-Y256 HydrophobicContact CG-CD1 4.45Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.03Å
219D97.1Very high97.4Very high99 Ų9969.6 Ų69.653%0.52937%0.368SS..THydrogen-bonded Turntrans51.128.5-174.7-52.1-51.2000114.1R255D219-R255 PolarHBondContact N-O 3Å; D219-R255 WeakPolarHBondContact OD1-CB 3.4Å; D219-R255 IonicContact OD1-NE 3.5Å; D219-R255 PolarHBondContact OD1-NE 3.21Å; D219-R255 IonicContact OD2-CZ 3.73Å; D219-R255 IonicContact OD2-NE 2.68Å; D219-R255 PolarHBondContact OD2-NE 2.9Å; D219-R255 IonicContact OD2-NH2 2.67Å; D219-R255 PolarHBondContact OD2-NH2 2.85Å
220G94.4Very high97.4Very high47 Ų4770.4 Ų70.449%0.48537%0.372SS..THydrogen-bonded Turntrans91.7-1.1-177.600000115.7R218R218-G220 PolarHBondContact O-N 3.08Å
221E97.4Very high97.3Very high145 Ų14577.8 Ų77.868%0.67840%0.404SS*.EExtended strand (participates in β ladder)trans-99.9128.9177.7-63.1-171.6170.200112.3Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.53Å; Q217-E221 WeakPolarHBondContact CA-O 3.45Å; R218-E221 PolarHBondContact N-O 3.03Å; R218-E221 PolarHBondContact O-N 2.62Å; E221-Q223 PolarHBondContact O-NE2 2.84Å
222D97.3Very high97.3Very high94 Ų9473.1 Ų73.150%0.50339%0.385SS..EExtended strand (participates in β ladder)trans-61.6133-179.2-72-18.2000112.5Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.34Å; Q217-D222 PolarHBondContact NE2-OD1 2.99Å
223Q97.2Very high97.3Very high27 Ų2777 Ų7713%0.12640%0.399CS..  trans-102.740.6-177.2-58-61.1-72.400112.2W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.34Å; W216-Q223 PolarHBondContact O-N 2.88Å; R218-Q223 HydrophobicContact CB-CG 4Å; E221-Q223 PolarHBondContact O-NE2 2.84Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.85Å; Q223-D226 PolarHBondContact O-N 2.83Å; Q223-T227 WeakPolarHBondContact O-CB 3.36Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 3.36Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T94.3Very high97.3Very high106 Ų10678.8 Ų78.865%0.6541%0.412SS*.THydrogen-bonded Turntrans-58.9-36.1-169.8-49.90000113.9
225Q94.8Very high97.3Very high191 Ų19181 Ų8189%0.89343%0.43SS*.THydrogen-bonded Turntrans-75.5-30.4-179.1-66.1-173.8-3.100112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.85Å
226D93.7Very high97.2Very high115 Ų11582.8 Ų82.862%0.61546%0.457SS*.THydrogen-bonded Turntrans-96.8-1.5-176.7-55.4-59.6000112.6Q223Q223-D226 PolarHBondContact O-N 2.83Å
227T97.4Very high97Very high24 Ų2487.9 Ų87.915%0.14748%0.484CS..  trans-90.9119.6179.4-62.30000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.36Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 3.36Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.79Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 WeakPolarHBondContact CA-O 3.39Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å
228E98.1Very high96.9Very high118 Ų11888.9 Ų88.955%0.55149%0.486SS*.EExtended strand (participates in β ladder)trans-76.1112.4162.6-172.3-174.9-173.300108.9W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.13Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact O-CZ3 3.49Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.35Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.02Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.3Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.61Å; E228-A245 PolarHBondContact O-N 2.91Å
229L98Very high96.9Very high90 Ų9086.3 Ų86.347%0.47148%0.478SS..EExtended strand (participates in β ladder)trans-118.8117.6-178.9-172.468.7000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.31Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.79Å; L229-K242 HydrophobicContact CD1-CD 4.46Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V98Very high97Very high34 Ų3482.8 Ų82.821%0.20646%0.459CS..PPolyproline II helixtrans-81.6153.9175.6-65.90000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 PolarHBondContact O-NZ 2.85Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.43Å; V230-W243 WeakPolarHBondContact CG2-O 3.48Å; V230-W243 PolarHBondContact N-O 2.84Å
231E98.1Very high97.2Very high172 Ų17282.7 Ų82.780%0.80445%0.446SS*.PPolyproline II helixtrans-55.8146.1166.9-68.4-173.517200111.2R233E231-R233 PolarHBondContact O-N 3Å
232T98.6Very high97.3Very high46 Ų4676.9 Ų76.928%0.28242%0.418SS..PPolyproline II helixtrans-66.9128.7172.3-570000108.2F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.06Å; F207-T232 HydrophobicContact CZ-CG2 3.88Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.34Å; T232-K242 PolarHBondContact OG1-NZ 3.42Å; T232-K242 VanDerWaalsContact OG1-NZ 3.16Å
233R98.5Very high97.3Very high94 Ų9473.6 Ų73.636%0.35540%0.398SS..EExtended strand (participates in β ladder)trans-127.3145.3-173.567.7-170.6-176-155.5-2.2111.6E231 F240 Q241E231-R233 PolarHBondContact O-N 3Å; R233-F240 WeakPolarHBondContact O-CA 3.31Å; R233-Q241 HydrophobicContact CG-CG 3.53Å; R233-Q241 PolarHBondContact N-O 2.93Å; R233-Q241 VanDerWaalsContact NE-NE2 3.16Å; R233-Q241 WeakPolarHBondContact O-CG 3.4Å; R233-Q241 PolarHBondContact O-N 2.98Å
234P98.3Very high97.4Very high93 Ų9372.3 Ų72.360%0.60439%0.392SS*.EExtended strand (participates in β ladder)trans-69.7145.1179.429.3-35000111.2F240P234-F240 HydrophobicContact CB-CE1 4.35Å
235A97.7Very high97.6Very high51 Ų5167.4 Ų67.442%0.42136%0.363SS..  trans-89.2-15.7172.200000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; A235-T239 WeakPolarHBondContact CB-O 3.12Å; A235-T239 WeakPolarHBondContact CB-OG1 3.28Å; A235-T239 PolarHBondContact N-O 3.32Å
236G95.9Very high97.8Very high78 Ų7858.5 Ų58.580%0.80432%0.321SS*.SBendtrans94.6-5179.500000114.6
237D95.9Very high98Very high109 Ų10956.6 Ų56.658%0.58331%0.314SS*.SBendtrans-11529.9-179.965-3.4000112.1A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.39Å; D237-T239 PolarHBondContact O-N 2.02Å; D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 2.91Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 2.96Å
238R95.9Very high98Very high62 Ų6255.5 Ų55.523%0.23431%0.307CS..SBendtrans76.5-21-169.7-173.2-178.2175.3-130.7-10.7115.2T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.4Å; T177-R238 VanDerWaalsContact CB-NH1 3.31Å; T177-R238 PolarHBondContact O-NH1 3.08Å; T177-R238 PolarHBondContact O-NH2 2.82Å; Y208-R238 HydrophobicContact CD2-CG 3.87Å; Y208-R238 HydrophobicContact CE2-CG 4.04Å
239T98.4Very high98Very high17 Ų1752 Ų5210%0.10430%0.295CS..  trans-86169-178.574.90000112.9G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.49Å; F207-T239 CarbonylContact O-C 3.56Å; F207-T239 WeakPolarHBondContact O-CA 3.29Å; A235-T239 WeakPolarHBondContact CB-O 3.12Å; A235-T239 WeakPolarHBondContact CB-OG1 3.28Å; A235-T239 PolarHBondContact N-O 3.32Å; D237-T239 PolarHBondContact O-N 2.02Å; D237-T239 WeakPolarHBondContact OD1-CB 3.32Å; D237-T239 PolarHBondContact OD1-N 2.91Å; D237-T239 VanDerWaalsContact OD1-N 3.09Å; D237-T239 PolarHBondContact OD1-OG1 2.96Å
240F98.8Very high97.9Very high26 Ų2650.4 Ų50.411%0.11429%0.291CS..EExtended strand (participates in β ladder)trans-119.1163.1179.5-64.2-88.3000111.6D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.78Å; G206-F240 PolarHBondContact N-O 3.01Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.25Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.4Å; F207-F240 HydrophobicContact CE2-CB 3.48Å; F207-F240 VanDerWaalsContact CE2-CB 3.48Å; F207-F240 HydrophobicContact CE2-CG 4.45Å; F207-F240 HydrophobicContact CG-CB 4.45Å; F207-F240 HydrophobicContact CZ-CB 3.62Å; F207-F240 PolarHBondContact N-O 3.39Å; F207-F240 PolarHBondContact O-N 2.72Å; Y208-F240 HydrophobicContact CD2-CE2 4.12Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.67Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.81Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 WeakPolarHBondContact O-CA 3.31Å; P234-F240 HydrophobicContact CB-CE1 4.35Å
241Q98.8Very high97.8Very high45 Ų4552.1 Ų52.121%0.2132%0.315CS..EExtended strand (participates in β ladder)trans-140.1146.9173.948.4170.2-23.900110.1A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.48Å; L205-Q241 HydrophobicContact CD2-CB 3.57Å; R233-Q241 HydrophobicContact CG-CG 3.53Å; R233-Q241 PolarHBondContact N-O 2.93Å; R233-Q241 VanDerWaalsContact NE-NE2 3.16Å; R233-Q241 WeakPolarHBondContact O-CG 3.4Å; R233-Q241 PolarHBondContact O-N 2.98Å
242K98.8Very high97.8Very high22 Ų2246.4 Ų46.410%0.09629%0.288CS..EExtended strand (participates in β ladder)trans-151.2154.2176.8-162.4-176.8-171.568.90109A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.37Å; A204-K242 PolarHBondContact O-N 2.98Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.36Å; F207-K242 HydrophobicContact CZ-CB 4.12Å; I212-K242 HydrophobicContact CG2-CB 4.32Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.3Å; L214-K242 HydrophobicContact CD2-CB 4.4Å; L214-K242 HydrophobicContact CD2-CG 4.5Å; L229-K242 HydrophobicContact CD1-CD 4.46Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 PolarHBondContact O-NZ 2.85Å; T232-K242 WeakPolarHBondContact OG1-CD 3.34Å; T232-K242 PolarHBondContact OG1-NZ 3.42Å; T232-K242 VanDerWaalsContact OG1-NZ 3.16Å
243W98.8Very high97.7Very high25 Ų2545.2 Ų45.210%0.09528%0.28CS..EExtended strand (participates in β ladder)trans-142.2155.7167.960.1-99.5000111.6R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.17Å; R201-W243 HydrophobicContact CG-CE3 3.99Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.55Å; C202-W243 WeakPolarHBondContact O-CA 3.44Å; C202-W243 VanDerWaalsContact O-CB 3.25Å; C202-W243 WeakPolarHBondContact O-CB 3.5Å; W203-W243 HydrophobicContact CD2-CB 3.95Å; W203-W243 HydrophobicContact CE3-CB 3.88Å; W203-W243 AromaticContact CE3-CD1 3.96Å; W203-W243 HydrophobicContact CE3-CG 4.26Å; W203-W243 HydrophobicContact CG-CB 4.41Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.24Å; W203-W243 HydrophobicContact CZ2-CG 4.47Å; W203-W243 HydrophobicContact CZ3-CB 4.26Å; W203-W243 AromaticContact CZ3-CD1 3.44Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.44Å; W203-W243 HydrophobicContact CZ3-CG 4.14Å; E228-W243 HydrophobicContact CB-CZ3 4.13Å; E228-W243 HydrophobicContact CG-CH2 3.82Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact O-CZ3 3.49Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.35Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.02Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.98Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.63Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.79Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.43Å; V230-W243 WeakPolarHBondContact CG2-O 3.48Å; V230-W243 PolarHBondContact N-O 2.84Å; W243-A245 HydrophobicContact CE3-CB 3.89Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
244A98.7Very high97.7Very high0 Ų045.9 Ų45.90%029%0.287CS..EExtended strand (participates in β ladder)trans-128.1133173.500000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.96Å; C202-A244 PolarHBondContact O-N 3.46Å; L214-A244 HydrophobicContact CB-CB 4.04Å; L214-A244 HydrophobicContact CD2-CB 4.37Å; W216-A244 PolarHBondContact NE1-O 3.45Å; T227-A244 HydrophobicContact CG2-CB 3.88Å; E228-A244 CarbonylContact O-C 3.58Å; E228-A244 WeakPolarHBondContact O-CA 3.3Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A98.6Very high97.7Very high3 Ų346 Ų463%0.02528%0.275CS..EExtended strand (participates in β ladder)trans-128145.9-179.200000112.2T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.84Å; L200-A245 CarbonylContact O-C 3.49Å; L200-A245 WeakPolarHBondContact O-CA 3.2Å; R201-A245 HydrophobicContact CB-CB 4.13Å; R201-A245 HydrophobicContact CG-CB 4.18Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 WeakPolarHBondContact CA-O 3.39Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.61Å; E228-A245 PolarHBondContact O-N 2.91Å; W243-A245 HydrophobicContact CE3-CB 3.89Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
246V98.5Very high97.7Very high4 Ų444 Ų442%0.02426%0.257CS..EExtended strand (participates in β ladder)trans-131.3145.5172.9-72.50000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.48Å; L200-V246 HydrophobicContact CB-CG2 4.2Å; L200-V246 PolarHBondContact N-O 3.09Å; L200-V246 PolarHBondContact O-N 3.02Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.37Å; W216-V246 HydrophobicContact CD2-CG1 4.45Å; W216-V246 HydrophobicContact CD2-CG2 3.67Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.69Å; W216-V246 HydrophobicContact CG-CG2 3.81Å; W216-V246 HydrophobicContact CZ2-CG2 4.42Å; Q223-V246 HydrophobicContact CB-CG1 4.37Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.46Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.37Å
247V98.3Very high97.8Very high76 Ų7640.6 Ų40.646%0.46122%0.221SC..EExtended strand (participates in β ladder)trans-87.4128.5167.7179.90000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.94Å; I193-V247 HydrophobicContact CD1-CG2 4Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.24Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å
248V97.8Very high98Very high0 Ų035.4 Ų35.40%019%0.193CC..EExtended strand (participates in β ladder)trans-126.6145.9-175.7-51.70000110.5E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.31Å; A198-V248 PolarHBondContact N-O 2.68Å; A198-V248 PolarHBondContact O-N 3.33Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 4.05Å; L200-V248 HydrophobicContact CG-CG1 4.13Å; 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 4.01Å; V248-Y256 HydrophobicContact CB-CD2 4.06Å; V248-Y256 HydrophobicContact CB-CE2 3.73Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.65Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.74Å
249P97.8Very high98.1Very high45 Ų4534.1 Ų34.129%0.29219%0.189SC..EExtended strand (participates in β ladder)trans-63140170.5-19.932.2000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.6Å; H196-P249 WeakPolarHBondContact O-CA 3.43Å; P249-G251 PolarHBondContact O-N 2.82Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.21Å; P249-E252 PolarHBondContact O-N 2.96Å
250S95.8Very high98.1Very high57 Ų5733.3 Ų33.340%0.39918%0.184SC..THydrogen-bonded Turntrans-59.5128.9175.8-62.70000111.1H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.14Å; E197-S250 PolarHBondContact N-OG 2.7Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å
251G95.6Very high98.1Very high69 Ų6937 Ų3771%0.71120%0.202SC*.THydrogen-bonded Turntrans90.3-5.8-175.900000114.8P249 E253P249-G251 PolarHBondContact O-N 2.82Å; G251-E253 WeakPolarHBondContact CA-OE2 3.41Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.49Å; G251-E253 PolarHBondContact N-OE2 3.12Å
252E97.7Very high98.1Very high52 Ų5235.6 Ų35.624%0.24320%0.196CC..  trans-100.84.4175.9-66.3-160.4-161.100113.9R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.51Å; R218-E252 IonicContact NE-OE2 3.94Å; R218-E252 IonicContact NH2-OE1 3.84Å; R218-E252 IonicContact NH2-OE2 3.25Å; R218-E252 PolarHBondContact NH2-OE2 2.91Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.07Å; P249-E252 HydrophobicContact CG-CG 4.44Å; P249-E252 WeakPolarHBondContact O-CB 3.21Å; P249-E252 PolarHBondContact O-N 2.96Å; E252-Q254 PolarHBondContact O-N 3.32Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.29Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.45Å; E252-R255 PolarHBondContact O-N 3.08Å; E252-R255 IonicContact OE1-NH1 2.7Å; E252-R255 IonicContact OE2-CZ 2.95Å; E252-R255 IonicContact OE2-NE 3.24Å; E252-R255 IonicContact OE2-NH1 2.71Å; E252-R255 PolarHBondContact OE2-NH1 2.82Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.45Å
253E97.6Very high98Very high21 Ų2140.9 Ų40.910%0.09822%0.221CC..G310 helixtrans-57.6-34.8-169.2-5881.8179.900112.7H190 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 4.33Å; V248-E253 HydrophobicContact CG2-CG 4.01Å; S250-E253 WeakPolarHBondContact CA-OE1 3.39Å; G251-E253 WeakPolarHBondContact CA-OE2 3.41Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.49Å; G251-E253 PolarHBondContact N-OE2 3.12Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.94Å; E253-Y256 PolarHBondContact O-N 2.9Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; E253-W273 HydrophobicContact CB-CE3 3.59Å; E253-W273 HydrophobicContact CB-CZ3 4.07Å; E253-W273 HydrophobicContact CG-CE3 3.69Å; E253-W273 HydrophobicContact CG-CZ3 3.8Å
254Q97.6Very high98Very high109 Ų10940.7 Ų40.751%0.50923%0.226SC..G310 helixtrans-71.4-16.7-179.2-64.4-57.8-46.500114.2E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3.32Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-Y256 PolarHBondContact O-N 2.86Å; Q254-R272 PolarHBondContact O-NE 3.09Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; Q254-W273 PolarHBondContact NE2-O 3.39Å
255R98.1Very high98Very high95 Ų9542 Ų4236%0.35823%0.233SC..G310 helixtrans-73.7-17.3172.7-63.5174.767.8179.55.6112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 2.93Å; R218-R255 HydrophobicContact CG-CB 4.42Å; D219-R255 PolarHBondContact N-O 3Å; D219-R255 WeakPolarHBondContact OD1-CB 3.4Å; D219-R255 IonicContact OD1-NE 3.5Å; D219-R255 PolarHBondContact OD1-NE 3.21Å; D219-R255 IonicContact OD2-CZ 3.73Å; D219-R255 IonicContact OD2-NE 2.68Å; D219-R255 PolarHBondContact OD2-NE 2.9Å; D219-R255 IonicContact OD2-NH2 2.67Å; D219-R255 PolarHBondContact OD2-NH2 2.85Å; E252-R255 VanDerWaalsContact CD-NH1 3.29Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.45Å; E252-R255 PolarHBondContact O-N 3.08Å; E252-R255 IonicContact OE1-NH1 2.7Å; E252-R255 IonicContact OE2-CZ 2.95Å; E252-R255 IonicContact OE2-NE 3.24Å; E252-R255 IonicContact OE2-NH1 2.71Å; E252-R255 PolarHBondContact OE2-NH1 2.82Å; E253-R255 VanDerWaalsContact C-N 3.25Å; E253-R255 PolarHBondContact O-N 2.94Å
256Y98.5Very high97.9Very high8 Ų848.1 Ų48.13%0.03127%0.273CS..EExtended strand (participates in β ladder)trans-97.9130.9-176.9-69.3-99.7000111.5L200 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 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.44Å; R218-Y256 HydrophobicContact CB-CD1 4.09Å; R218-Y256 HydrophobicContact CB-CE1 3.85Å; R218-Y256 WeakPolarHBondContact CD-OH 3.23Å; R218-Y256 HydrophobicContact CG-CD1 4.45Å; R218-Y256 HydrophobicContact CG-CD2 4.47Å; R218-Y256 HydrophobicContact CG-CE1 4.04Å; R218-Y256 HydrophobicContact CG-CE2 4.03Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4Å; V246-Y256 HydrophobicContact CG2-CE1 4.37Å; V248-Y256 HydrophobicContact CB-CD2 4.06Å; V248-Y256 HydrophobicContact CB-CE2 3.73Å; V248-Y256 HydrophobicContact CG1-CD1 3.75Å; V248-Y256 HydrophobicContact CG1-CD2 3.65Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.74Å; E252-Y256 HydrophobicContact CB-CE2 4.4Å; E252-Y256 WeakPolarHBondContact O-CD2 3.45Å; E253-Y256 PolarHBondContact O-N 2.9Å; E253-Y256 VanDerWaalsContact O-N 3.12Å; Q254-Y256 PolarHBondContact O-N 2.86Å
257T98.6Very high97.9Very high7 Ų755.8 Ų55.84%0.04331%0.306CS..EExtended strand (participates in β ladder)trans-124.9132.6174.644.70000111.1W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.45Å; Q217-T257 PolarHBondContact N-O 2.96Å; Q217-T257 PolarHBondContact O-N 3.16Å; T257-H259 PolarHBondContact O-CD2 2.88Å; T257-H259 PolarHBondContact OG1-NE2 2.97Å; T257-T270 HydrophobicContact CG2-CG2 3.81Å; T257-L271 CarbonylContact C-O 3.6Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.46Å; T257-R272 HydrophobicContact CG2-CG 3.6Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.31Å
258C98.7Very high97.9Very high0 Ų056.1 Ų56.10%031%0.309CS..EExtended strand (participates in β ladder)trans-89.4131.5168175.70000109.8C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.49Å; C202-C258 VanDerWaalsContact CB-CB 3.49Å; C202-C258 WeakPolarHBondContact CB-SG 3.32Å; C202-C258 WeakPolarHBondContact SG-CB 3.25Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.34Å; T215-C258 CarbonylContact O-C 3.6Å; T215-C258 WeakPolarHBondContact O-CA 3.33Å; W216-C258 HydrophobicContact CD2-CB 4.18Å; W216-C258 HydrophobicContact CE3-CB 4.15Å; W216-C258 HydrophobicContact CH2-CB 4.02Å; W216-C258 HydrophobicContact CZ2-CB 4.06Å; W216-C258 HydrophobicContact CZ3-CB 4.07Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 VanDerWaalsContact O-CA 3.32Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; C258-L271 HydrophobicContact CB-CB 4.37Å; C258-L271 PolarHBondContact N-O 2.9Å; C258-L271 PolarHBondContact O-N 3.11Å
259H98.6Very high97.9Very high35 Ų3559 Ų5916%0.16232%0.324CS..EExtended strand (participates in β ladder)trans-111.3130.9176.4-64.1-105.8000109.9L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.49Å; T215-H259 PolarHBondContact N-O 2.79Å; T215-H259 PolarHBondContact O-N 3.44Å; Q217-H259 PolarHBondContact OE1-CE1 3.34Å; Q217-H259 PolarHBondContact OE1-NE2 3.01Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å; T257-H259 PolarHBondContact O-CD2 2.88Å; T257-H259 PolarHBondContact OG1-NE2 2.97Å; H259-L269 WeakPolarHBondContact CA-O 3.44Å; H259-T270 PolarHBondContact ND1-OG1 3.05Å
260V98.8Very high98Very high0 Ų060.7 Ų60.70%033%0.334CS..EExtended strand (participates in β ladder)trans-125.1124-177.7-172.60000109.8P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.94Å; T186-V260 HydrophobicContact CG2-CB 4.34Å; T186-V260 HydrophobicContact CG2-CG1 4.07Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.07Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.21Å; L214-V260 HydrophobicContact CD1-CG1 4.09Å; L214-V260 HydrophobicContact CG-CG2 4.35Å; V260-L265 HydrophobicContact CG1-CD1 4.25Å; V260-P268 WeakPolarHBondContact O-CA 3.43Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.28Å; V260-L269 PolarHBondContact O-N 2.94Å; V260-L271 HydrophobicContact CG2-CD1 3.79Å
261Q98.7Very high98.1Very high104 Ų10459.4 Ų59.449%0.48632%0.322SS..EExtended strand (participates in β ladder)trans-120.3131.8173.8-54.1-177.93.500109.8I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.33Å; T213-Q261 PolarHBondContact N-O 3.46Å; T213-Q261 PolarHBondContact O-N 2.92Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
262H98.7Very high98.1Very high16 Ų1662.7 Ų62.77%0.07431%0.314CS..  trans-157.5146.2-179.7-177.8-97.2000108.6D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.28Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.79Å; Y208-H262 PolarHBondContact O-CE1 3.47Å; Y208-H262 PolarHBondContact O-NE2 2.89Å; P209-H262 PolarHBondContact O-NE2 3.15Å; E211-H262 PolarHBondContact O-CD2 2.8Å; E211-H262 VanDerWaalsContact O-CD2 3.31Å; I212-H262 HydrophobicContact CD1-CB 4.44Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 3.15Å; H262-G264 PolarHBondContact O-N 2.8Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.47Å; H262-L265 PolarHBondContact O-N 2.77Å
263E97.8Very high97.9Very high133 Ų13367.3 Ų67.362%0.62133%0.329SS*.THydrogen-bonded Turntrans-63.3-29.1-176.661158.5-15300113.9A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.95Å; A181-E263 WeakPolarHBondContact CB-OE1 3.12Å; P209-E263 VanDerWaalsContact CD-CD 3.43Å; P209-E263 WeakPolarHBondContact CD-OE1 3.39Å; P209-E263 HydrophobicContact CG-CG 3.85Å; P209-E263 VanDerWaalsContact CG-OE1 3.26Å; P209-E263 WeakPolarHBondContact CG-OE1 3.32Å; E263-L265 PolarHBondContact O-N 3.16Å
264G97.6Very high97.9Very high21 Ų2169.6 Ų69.622%0.21634%0.34CS..THydrogen-bonded Turntrans-71.3-8.7174.400000114.3H262H262-G264 PolarHBondContact ND1-N 3.15Å; H262-G264 PolarHBondContact O-N 2.8Å
265L98.4Very high98Very high26 Ų2667.5 Ų67.514%0.13633%0.331CS..  trans-94.3127.4176.7-66.2170.9000110.3P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.92Å; P183-L265 HydrophobicContact CB-CG 4.44Å; 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 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.47Å; H262-L265 PolarHBondContact O-N 2.77Å; E263-L265 PolarHBondContact O-N 3.16Å; L265-K267 WeakPolarHBondContact CB-O 3.44Å; L265-K267 PolarHBondContact O-N 3.23Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.79Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P97.7Very high98Very high132 Ų13266 Ų6686%0.85733%0.33SS*.SBendtrans-67-24.4177.327.3-34.6000112.7
267K97.7Very high97.9Very high166 Ų16669.4 Ų69.472%0.72235%0.347SS*.SBendtrans-147.3150.6173.5-63.4-175.5-178.1178.70109L265L265-K267 WeakPolarHBondContact CB-O 3.44Å; L265-K267 PolarHBondContact O-N 3.23Å
268P98.2Very high97.9Very high82 Ų8273.3 Ų73.353%0.53237%0.366SS..  trans-52.8144.1171.4-26.835.8000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.43Å; Q261-P268 HydrophobicContact CG-CB 4.06Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
269L98.5Very high97.8Very high60 Ų6078.2 Ų78.231%0.31439%0.391SS..EExtended strand (participates in β ladder)trans-94.3147.7174.3-61178.3000110.4T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.34Å; T186-L269 WeakPolarHBondContact OG1-CD1 3.16Å; H259-L269 WeakPolarHBondContact CA-O 3.44Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.28Å; V260-L269 PolarHBondContact O-N 2.94Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.79Å; L265-L269 HydrophobicContact CD2-CG 4.03Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
270T98.5Very high97.8Very high81 Ų8181.3 Ų81.350%0.49741%0.407SS..EExtended strand (participates in β ladder)trans-126.4118.8171.7-57.20000108.1T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.81Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 VanDerWaalsContact O-CA 3.32Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; H259-T270 PolarHBondContact ND1-OG1 3.05Å
271L98.1Very high97.7Very high30 Ų3087.5 Ų87.516%0.15744%0.438CS..EExtended strand (participates in β ladder)trans-116.4147.1-177.1-57.9100.1000110.6V188 T257 C258 V260 L269V188-L271 HydrophobicContact CG2-CB 3.83Å; T257-L271 CarbonylContact C-O 3.6Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.46Å; C258-L271 HydrophobicContact CB-CB 4.37Å; C258-L271 PolarHBondContact N-O 2.9Å; C258-L271 PolarHBondContact O-N 3.11Å; V260-L271 HydrophobicContact CG2-CD1 3.79Å; L269-L271 HydrophobicContact CB-CD1 4.06Å
272R96.9Very high97.6Very high139 Ų13986.2 Ų86.253%0.52543%0.434SS..  trans-124.1164.7165.6-66.9-171.4170.287.52.3108.5Q254 T257Q254-R272 PolarHBondContact O-NE 3.09Å; Q254-R272 VanDerWaalsContact O-NE 3.09Å; T257-R272 HydrophobicContact CG2-CG 3.6Å; T257-R272 VanDerWaalsContact CG2-NE 3.32Å; T257-R272 VanDerWaalsContact CG2-NH2 3.31Å
273W93.3Very high97.5Very high148 Ų14892.5 Ų92.556%0.56147%0.467SS*.  trans-72.30166.3174.755.8000110.9V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.94Å; H190-W273 HydrophobicContact CB-CD2 3.86Å; H190-W273 VanDerWaalsContact CB-CE2 3.44Å; H190-W273 HydrophobicContact CB-CG 3.97Å; H190-W273 HydrophobicContact CB-CZ2 3.95Å; H190-W273 VanDerWaalsContact CB-NE1 3.32Å; H190-W273 AromaticContact CG-CE2 3.69Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact ND1-CZ2 3.82Å; L200-W273 HydrophobicContact CD2-CB 3.89Å; L200-W273 HydrophobicContact CD2-CG 4.15Å; E253-W273 HydrophobicContact CB-CE3 3.59Å; E253-W273 HydrophobicContact CB-CZ3 4.07Å; E253-W273 HydrophobicContact CG-CE3 3.69Å; E253-W273 HydrophobicContact CG-CZ3 3.8Å; Q254-W273 PolarHBondContact NE2-O 3.39Å

Retrieved 273 of 273 residues in 212 ms (Link to these results)

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