A0A076VF41_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A076VF41, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S94.9Very high98.4Very high103 Ų10337.5 Ų37.572%0.7221%0.208SC*.  0159.8038.50000107.1V102S1-V102 WeakPolarHBondContact CA-O 3.44Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å
2H98.3Very high98.4Very high45 Ų4535.8 Ų35.821%0.20820%0.2CC..EExtended strand (participates in β ladder)trans-137.6159.3-178.7-65-76.8000110.6D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.58Å; H2-D28 IonicContact CG-OD2 3.55Å; H2-D28 IonicContact ND1-OD1 3.98Å; H2-D28 IonicContact ND1-OD2 3.34Å; H2-D28 PolarHBondContact ND1-OD2 2.88Å; H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.75Å; H2-V102 PolarHBondContact O-N 3.1Å; H2-L167 HydrophobicContact CB-CD1 4.38Å; H2-L171 HydrophobicContact CB-CD1 3.69Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.28Å
3S98.6Very high98.3Very high24 Ų2438.8 Ų38.817%0.16821%0.207CC..EExtended strand (participates in β ladder)trans-133.4148178.964.10000111V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.57Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; S3-D28 PolarHBondContact N-OD1 3.46Å; S3-D28 PolarHBondContact O-N 3.37Å; S3-D28 PolarHBondContact OG-OD1 2.86Å; S3-C100 WeakPolarHBondContact CA-O 3.34Å; S3-D101 WeakPolarHBondContact CB-OD1 3.3Å
4M98.8Very high98Very high1 Ų140.3 Ų40.31%0.00522%0.219CC..EExtended strand (participates in β ladder)trans-121.9124.9165.1-174.917065.600108.2Y6 Y26 V27 F32 G99 C100 C163 W166 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.29Å; M4-Y6 HydrophobicContact SD-CE2 4.25Å; M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; M4-C100 PolarHBondContact N-O 2.94Å; M4-C100 PolarHBondContact O-N 3.35Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 2.97Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; M4-W166 HydrophobicContact CE-CB 4.13Å; M4-W166 HydrophobicContact SD-CB 4.47Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.08Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.43Å; M4-Y170 HydrophobicContact SD-CD2 3.71Å; M4-Y170 HydrophobicContact SD-CE2 3.53Å; M4-Y170 VanDerWaalsContact SD-CE2 3.53Å
5R98.8Very high97.7Very high46 Ų4643.5 Ų43.517%0.17427%0.265CS..EExtended strand (participates in β ladder)trans-131.8137.3-177.3-57.4-62.3-17980.74.8111F7 G25 Y26 Y98 D101R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.84Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.42Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 2.95Å; R5-Y98 WeakPolarHBondContact CA-O 3.4Å; R5-D101 IonicContact CZ-OD1 3.62Å; R5-D101 IonicContact NE-OD1 3.85Å; R5-D101 PolarHBondContact NE-OD1 3.29Å; R5-D101 VanDerWaalsContact NH2-CG 3.31Å; R5-D101 IonicContact NH2-OD1 2.78Å; R5-D101 PolarHBondContact NH2-OD1 2.88Å; R5-D101 IonicContact NH2-OD2 3.01Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; R5-D101 VanDerWaalsContact NH2-OD2 3.08Å
6Y98.9Very high97.6Very high9 Ų953.9 Ų53.94%0.03530%0.299CS..EExtended strand (participates in β ladder)trans-111.5136.2167.7-73.4-93000109.1M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.29Å; M4-Y6 HydrophobicContact SD-CE2 4.25Å; Y6-F8 HydrophobicContact CD1-CE1 4.21Å; Y6-F8 HydrophobicContact CG-CE1 4.49Å; Y6-V24 WeakPolarHBondContact CA-O 3.31Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.4Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; Y6-V33 HydrophobicContact CE1-CG2 4.03Å; Y6-M97 WeakPolarHBondContact O-CA 3.42Å; Y6-Y98 AromaticContact CD2-CE2 3.91Å; Y6-Y98 HydrophobicContact CD2-CE2 3.91Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.16Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 3.19Å; Y6-Y98 PolarHBondContact O-N 3.09Å
7F98.9Very high97.3Very high84 Ų8454.2 Ų54.237%0.36832%0.317SS..EExtended strand (participates in β ladder)trans-122.1118.1177.9-57.3-94.1000109R5 A23 V24 Y26 M96 M97R5-F7 HydrophobicContact CB-CD2 4.37Å; R5-F7 HydrophobicContact CB-CE2 3.56Å; R5-F7 HydrophobicContact CB-CZ 3.84Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; F7-A23 WeakPolarHBondContact O-CA 3.38Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 2.97Å; F7-V24 PolarHBondContact O-N 2.97Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.05Å; F7-M96 WeakPolarHBondContact CA-O 3.34Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.21Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.09Å
8F98.8Very high97.2Very high3 Ų356.4 Ų56.41%0.01332%0.323CS..EExtended strand (participates in β ladder)trans-110138.9177-59.1-10.5000109.5Y6 F21 I22 A23 V66 H69 Q95 M96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.21Å; Y6-F8 HydrophobicContact CG-CE1 4.49Å; F8-F21 HydrophobicContact CB-CE2 3.99Å; F8-F21 HydrophobicContact CB-CZ 4.04Å; F8-F21 HydrophobicContact CD1-CZ 4.19Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.81Å; F8-F21 HydrophobicContact CD2-CZ 3.81Å; F8-F21 HydrophobicContact CE2-CZ 4.27Å; F8-F21 HydrophobicContact CG-CE2 4.14Å; F8-F21 AromaticContact CG-CZ 3.76Å; F8-F21 HydrophobicContact CG-CZ 3.76Å; F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.46Å; F8-A23 HydrophobicContact CD1-CB 3.32Å; F8-A23 HydrophobicContact CE1-CB 3.44Å; F8-A23 VanDerWaalsContact CE1-CB 3.44Å; F8-A23 HydrophobicContact CG-CB 4.26Å; F8-A23 HydrophobicContact CZ-CB 4.41Å; F8-V66 HydrophobicContact CZ-CG1 4.44Å; F8-H69 HydrophobicContact CE2-CB 4.19Å; F8-H69 AromaticContact CE2-CD2 3.83Å; F8-H69 AromaticContact CE2-CG 3.89Å; F8-Q95 CarbonylContact O-C 3.59Å; F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.2Å; F8-M96 HydrophobicContact CB-CB 4.27Å; F8-M96 HydrophobicContact CD2-CE 3.3Å; F8-M96 HydrophobicContact CD2-SD 4.45Å; F8-M96 HydrophobicContact CE2-CE 3.44Å; F8-M96 VanDerWaalsContact CE2-CE 3.44Å; F8-M96 HydrophobicContact CG-CE 4.22Å; F8-M96 HydrophobicContact CZ-CE 4.44Å; F8-M96 PolarHBondContact N-O 3.46Å; F8-M96 PolarHBondContact O-N 3.46Å; F8-Y98 HydrophobicContact CD2-CE1 4.33Å; F8-Y98 HydrophobicContact CE1-CE1 4.04Å; F8-Y98 AromaticContact CE2-CE1 3.74Å; F8-Y98 HydrophobicContact CE2-CE1 3.74Å; F8-Y98 AromaticContact CZ-CE1 3.59Å; F8-Y98 HydrophobicContact CZ-CE1 3.59Å; F8-Y98 AromaticContact CZ-CZ 3.91Å; F8-Y98 VanDerWaalsContact CZ-OH 3.28Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.04Å
9T98.9Very high97.2Very high43 Ų4354.8 Ų54.826%0.26432%0.315SS..EExtended strand (participates in β ladder)trans-134.9121.7176.3-580000109.4V11 F21 I22 T93 Q95T9-V11 HydrophobicContact CG2-CG2 3.94Å; T9-F21 WeakPolarHBondContact O-CA 3.37Å; T9-I22 PolarHBondContact N-O 3.16Å; T9-I22 PolarHBondContact O-N 3.16Å; T9-T93 HydrophobicContact CG2-CG2 4.05Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å
10S98.8Very high97.3Very high2 Ų256.4 Ų56.41%0.01432%0.316CS..EExtended strand (participates in β ladder)trans-116.2119.4176.5-78.60000110.5R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.49Å; S10-R20 WeakPolarHBondContact CA-O 3.46Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.43Å; S10-D73 WeakPolarHBondContact CB-OD2 3.29Å; S10-D73 WeakPolarHBondContact OG-CB 3.39Å; S10-D73 PolarHBondContact OG-OD2 3.09Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; S10-I94 PolarHBondContact N-O 3.1Å; S10-I94 PolarHBondContact O-N 2.95Å
11V98.6Very high97.3Very high53 Ų5353.8 Ų53.832%0.32130%0.301SS..EExtended strand (participates in β ladder)trans-118.3114.2-177.9-173.50000109.6T9 P19 R20 T93T9-V11 HydrophobicContact CG2-CG2 3.94Å; V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.34Å; V11-R20 PolarHBondContact N-O 3.01Å; V11-R20 PolarHBondContact O-N 2.81Å; V11-T93 HydrophobicContact CG2-CG2 4.17Å
12S98.3Very high97.5Very high16 Ų1651.2 Ų51.211%0.11228%0.279CS..  trans-68.9149172.578.60000110.5S91 H92S12-S91 PolarHBondContact O-OG 2.79Å; S12-H92 PolarHBondContact N-O 3.41Å; S12-H92 PolarHBondContact OG-N 2.92Å; S12-H92 PolarHBondContact OG-O 2.8Å
13R96.9Very high97.6Very high76 Ų7649 Ų4929%0.28727%0.269SS..  trans-145.471.4-178.552.4177.9176.5-166.5-7.1111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.96Å; R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 HydrophobicContact CG-CB 4.18Å; R13-R16 PolarHBondContact NE-O 3.04Å; R13-R16 WeakPolarHBondContact O-CA 3.19Å; R13-R16 PolarHBondContact O-N 3.15Å; R13-E18 PolarHBondContact NE-O 2.85Å; R13-E18 PolarHBondContact NH2-O 3.29Å; R13-D38 IonicContact CZ-OD1 3.85Å; R13-D38 IonicContact CZ-OD2 2.73Å; R13-D38 IonicContact NH1-OD1 2.78Å; R13-D38 IonicContact NH1-OD2 3.84Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 2.87Å; R13-D38 IonicContact NH2-OD2 3.52Å; R13-D38 PolarHBondContact NH2-OD2 3.27Å
14P94.3Very high97.6Very high59 Ų5949.3 Ų49.338%0.38327%0.269SS..THydrogen-bonded Turntrans-49.3132.3-176.4-26.935000112.3R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.6Å; P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; P14-G90 WeakPolarHBondContact CG-O 3.34Å
15G94.3Very high97.6Very high88 Ų8849.3 Ų49.391%0.90727%0.269SS*.THydrogen-bonded Turntrans76.50.6-176.500000115.8R13R13-G15 PolarHBondContact O-N 2.96Å
16R95.1Very high97.6Very high211 Ų21150.4 Ų50.480%0.79627%0.274SS*.SBendtrans-125.625.7179.6-58.5-174.1-178.5177.51.2113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.17Å; R13-R16 HydrophobicContact CG-CB 4.18Å; R13-R16 PolarHBondContact NE-O 3.04Å; R13-R16 WeakPolarHBondContact O-CA 3.19Å; R13-R16 PolarHBondContact O-N 3.15Å; P14-R16 VanDerWaalsContact C-N 3.26Å; P14-R16 PolarHBondContact O-N 2.6Å
17G93.4Very high97.6Very high59 Ų5950 Ų5061%0.60827%0.272SS*.SBendtrans96.4-164179.700000113.5
18E95.2Very high97.5Very high93 Ų9347.5 Ų47.544%0.43526%0.263SS..SBendtrans-71.7158.2179.9-68.7-72.1-164.400112R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 2.85Å; R13-E18 PolarHBondContact NH2-O 3.29Å; E18-R20 PolarHBondContact O-N 3.41Å; E18-R74 IonicContact OE1-CZ 2.65Å; E18-R74 IonicContact OE1-NH1 3.71Å; E18-R74 PolarHBondContact OE1-NH1 3.05Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-NH1 3.99Å; E18-R78 IonicContact OE1-NH2 2.8Å; E18-R78 IonicContact OE2-NH2 2.95Å
19P97.7Very high97.5Very high26 Ų2650.4 Ų50.417%0.16928%0.279CS..PPolyproline II helixtrans-51.8135.5173.9-25.934.6000111.8V11 R74 L77V11-P19 CarbonylContact O-C 3.59Å; V11-P19 WeakPolarHBondContact O-CA 3.34Å; P19-R74 HydrophobicContact CG-CB 4.45Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.65Å
20R98.4Very high97.5Very high87 Ų8749.7 Ų49.733%0.32827%0.274SS..EExtended strand (participates in β ladder)trans-79.2128.4173.6-176.4-178.9-176.4-177.50.1108.6S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.49Å; S10-R20 WeakPolarHBondContact CA-O 3.46Å; V11-R20 PolarHBondContact N-O 3.01Å; V11-R20 PolarHBondContact O-N 2.81Å; E18-R20 PolarHBondContact O-N 3.41Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; R20-D36 IonicContact CZ-OD1 3.77Å; R20-D36 IonicContact CZ-OD2 2.71Å; R20-D36 IonicContact NE-OD1 3.48Å; R20-D36 PolarHBondContact NE-OD1 3.33Å; R20-D36 IonicContact NE-OD2 3.54Å; R20-D36 IonicContact NH2-OD1 3.5Å; R20-D36 PolarHBondContact NH2-OD1 2.71Å; R20-D36 IonicContact NH2-OD2 3.54Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R20-S37 WeakPolarHBondContact CA-OG 3.42Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.21Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact NE-OD2 3.9Å
21F98.7Very high97.4Very high2 Ų252.1 Ų52.11%0.00929%0.285CS..EExtended strand (participates in β ladder)trans-111.1126.5176.1177.2-84.9000109.6F8 T9 S10 A23 F35 S37 V66 H69 S70 D73F8-F21 HydrophobicContact CB-CE2 3.99Å; F8-F21 HydrophobicContact CB-CZ 4.04Å; F8-F21 HydrophobicContact CD1-CZ 4.19Å; F8-F21 HydrophobicContact CD2-CE2 4.11Å; F8-F21 AromaticContact CD2-CZ 3.81Å; F8-F21 HydrophobicContact CD2-CZ 3.81Å; F8-F21 HydrophobicContact CE2-CZ 4.27Å; F8-F21 HydrophobicContact CG-CE2 4.14Å; F8-F21 AromaticContact CG-CZ 3.76Å; F8-F21 HydrophobicContact CG-CZ 3.76Å; T9-F21 WeakPolarHBondContact O-CA 3.37Å; S10-F21 VanDerWaalsContact OG-CD2 3.23Å; S10-F21 WeakPolarHBondContact OG-CD2 3.43Å; F21-A23 HydrophobicContact CE1-CB 3.61Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 3.96Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; F21-S37 PolarHBondContact N-OG 3.21Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 3.33Å; F21-V66 HydrophobicContact CE1-CB 4.05Å; F21-H69 HydrophobicContact CE2-CB 4.29Å; F21-H69 HydrophobicContact CZ-CB 4.17Å; F21-S70 VanDerWaalsContact CG-CB 3.41Å; F21-D73 HydrophobicContact CD2-CB 4.49Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.43Å
22I98.8Very high97.4Very high48 Ų4849.6 Ų49.625%0.24627%0.27CS..EExtended strand (participates in β ladder)trans-122.8133173.8-60.6171.1000107.7F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.56Å; F8-I22 WeakPolarHBondContact CA-O 3.46Å; T9-I22 PolarHBondContact N-O 3.16Å; T9-I22 PolarHBondContact O-N 3.16Å; R20-I22 HydrophobicContact CG-CG1 4.34Å; I22-V24 HydrophobicContact CG2-CG1 4.4Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å
23A98.8Very high97.5Very high0 Ų048.8 Ų48.80%026%0.264CS..EExtended strand (participates in β ladder)trans-125138.2170.800000110.1F7 F8 F21 R34 F35 V66F7-A23 WeakPolarHBondContact O-CA 3.38Å; F8-A23 HydrophobicContact CD1-CB 3.32Å; F8-A23 HydrophobicContact CE1-CB 3.44Å; F8-A23 VanDerWaalsContact CE1-CB 3.44Å; F8-A23 HydrophobicContact CG-CB 4.26Å; F8-A23 HydrophobicContact CZ-CB 4.41Å; F21-A23 HydrophobicContact CE1-CB 3.61Å; F21-A23 HydrophobicContact CZ-CB 3.97Å; A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.07Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.14Å; A23-V66 HydrophobicContact CB-CG1 4.2Å
24V98.9Very high97.5Very high30 Ų3049.2 Ų49.218%0.18227%0.266CS..EExtended strand (participates in β ladder)trans-134143.3172.6-630000109.9Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.31Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.29Å; F7-V24 PolarHBondContact N-O 2.97Å; F7-V24 PolarHBondContact O-N 2.97Å; I22-V24 HydrophobicContact CG2-CG1 4.4Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.31Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.2Å
25G98.8Very high97.8Very high0 Ų046.5 Ų46.50%025%0.248CC..EExtended strand (participates in β ladder)trans-117.1138.6176.100000110.6R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.56Å; R5-G25 WeakPolarHBondContact O-CA 3.42Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 2.97Å; G25-V33 PolarHBondContact N-O 2.94Å; G25-V33 VanDerWaalsContact N-O 3.14Å
26Y98.9Very high98Very high70 Ų7043 Ų4328%0.27521%0.208SC..EExtended strand (participates in β ladder)trans-125.6141.3178.3-78.4-102.2000110.8M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.58Å; M4-Y26 WeakPolarHBondContact CA-O 3.46Å; R5-Y26 PolarHBondContact N-O 2.82Å; R5-Y26 PolarHBondContact O-N 2.95Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.05Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.31Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.17Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.37Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.87Å
27V98.8Very high98.1Very high0 Ų033.8 Ų33.80%018%0.177CC..EExtended strand (participates in β ladder)trans-109.4118.5155.5176.90000106.1S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.57Å; S3-V27 VanDerWaalsContact O-CA 3.3Å; S3-V27 WeakPolarHBondContact O-CA 3.37Å; M4-V27 HydrophobicContact CG-CG2 4.36Å; V27-D29 PolarHBondContact O-N 2.99Å; V27-T30 PolarHBondContact N-O 2.71Å; V27-T30 WeakPolarHBondContact O-CB 3.45Å; V27-T30 PolarHBondContact O-N 2.8Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.13Å; V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.2Å; V27-Y170 HydrophobicContact CG2-CD2 3.94Å; V27-Y170 HydrophobicContact CG2-CG 4.5Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å
28D98.1Very high98.3Very high32 Ų3234.4 Ų34.417%0.17117%0.166CC..THydrogen-bonded Turntrans47.5-126.1-167.4-54.4-43.1000110.9H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.45Å; H2-D28 IonicContact CE1-OD2 3.58Å; H2-D28 IonicContact CG-OD2 3.55Å; H2-D28 IonicContact ND1-OD1 3.98Å; H2-D28 IonicContact ND1-OD2 3.34Å; H2-D28 PolarHBondContact ND1-OD2 2.88Å; S3-D28 PolarHBondContact N-OD1 3.46Å; S3-D28 PolarHBondContact O-N 3.37Å; S3-D28 PolarHBondContact OG-OD1 2.86Å; D28-T30 VanDerWaalsContact C-N 3.29Å; D28-T30 PolarHBondContact O-N 2.9Å
29D97.9Very high98.4Very high64 Ų6431.4 Ų31.434%0.34216%0.157SC..THydrogen-bonded Turntrans-89.914.2179.3-65.5-50.7000113.5V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 2.99Å; D29-Y208 HydrophobicContact CB-CE2 3.88Å; D29-P209 WeakPolarHBondContact OD2-CB 3.39Å; D29-A210 WeakPolarHBondContact OD2-CB 3.3Å; D29-A210 PolarHBondContact OD2-N 2.64Å; D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.76Å
30T98.1Very high98.3Very high27 Ų2735.9 Ų35.917%0.16620%0.197CC..EExtended strand (participates in β ladder)trans-112.2112.4-176.7-60.70000112.1Y26 V27 D28 F32 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.17Å; Y26-T30 VanDerWaalsContact CD1-C 3.48Å; V27-T30 PolarHBondContact N-O 2.71Å; V27-T30 WeakPolarHBondContact O-CB 3.45Å; V27-T30 PolarHBondContact O-N 2.8Å; D28-T30 VanDerWaalsContact C-N 3.29Å; D28-T30 PolarHBondContact O-N 2.9Å; T30-F32 PolarHBondContact O-N 2.87Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å; T30-Y208 VanDerWaalsContact OG1-OH 3.11Å
31Q98.5Very high98Very high53 Ų5334.8 Ų34.825%0.24820%0.202CC..EExtended strand (participates in β ladder)trans-67.7129.2172.9-167.6179.5-3.700110.4V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.27Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 VanDerWaalsContact CD1-N 3.34Å; Y26-Q31 HydrophobicContact CD2-CB 4.49Å; Y26-Q31 HydrophobicContact CD2-CG 4.37Å; Y26-Q31 HydrophobicContact CE1-CB 3.6Å; Y26-Q31 HydrophobicContact CE1-CG 4.37Å; Y26-Q31 HydrophobicContact CE2-CB 4.03Å; Y26-Q31 HydrophobicContact CE2-CG 3.87Å; Q31-V33 PolarHBondContact NE2-O 3.05Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.41Å
32F98.6Very high97.8Very high0 Ų038.9 Ų38.90%022%0.221CC..EExtended strand (participates in β ladder)trans-118.8-22.3-179.874.7-83.6000114.3M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.43Å; M4-F32 HydrophobicContact SD-CZ 4.36Å; Y6-F32 HydrophobicContact CE1-CZ 4.21Å; Y6-F32 HydrophobicContact CE2-CZ 4.4Å; Y6-F32 AromaticContact CZ-CZ 3.8Å; G25-F32 WeakPolarHBondContact O-CD1 3.33Å; G25-F32 PolarHBondContact O-N 2.97Å; V27-F32 HydrophobicContact CG2-CD1 4.07Å; V27-F32 HydrophobicContact CG2-CE1 4.13Å; T30-F32 PolarHBondContact O-N 2.87Å; F32-R47 PolarHBondContact O-N 2.84Å; F32-A48 HydrophobicContact CB-CB 4.06Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 4Å; F32-I51 HydrophobicContact CD2-CG1 4.04Å; F32-I51 HydrophobicContact CE2-CD1 4.32Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.44Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.84Å; F32-Y170 HydrophobicContact CZ-CE2 3.84Å
33V98.8Very high97.8Very high0 Ų043.6 Ų43.60%024%0.236CC..EExtended strand (participates in β ladder)trans-141.2156.7176.8-71.70000113.2Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.03Å; V24-V33 WeakPolarHBondContact CA-O 3.36Å; G25-V33 PolarHBondContact N-O 2.94Å; G25-V33 VanDerWaalsContact N-O 3.14Å; Q31-V33 PolarHBondContact NE2-O 3.05Å; Q31-V33 VanDerWaalsContact NE2-O 3.15Å; V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.67Å; V33-M44 HydrophobicContact CG1-CG 4.15Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.23Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å
34R98.6Very high97.8Very high85 Ų8544 Ų4432%0.32124%0.238SC..EExtended strand (participates in β ladder)trans-145.7142.8172.1179.5175.2170.2175.9-3.6111.5A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.58Å; A23-R34 VanDerWaalsContact O-CA 3.31Å; A23-R34 WeakPolarHBondContact O-CA 3.07Å; V24-R34 HydrophobicContact CG1-CB 4.42Å; V24-R34 HydrophobicContact CG1-CG 4.2Å; R34-D36 IonicContact NH2-OD2 3.85Å; R34-D36 PolarHBondContact NH2-OD2 2.98Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 2.8Å; R34-R47 HydrophobicContact CB-CG 3.94Å
35F98.8Very high97.7Very high1 Ų145.6 Ų45.60%0.00424%0.243CC..EExtended strand (participates in β ladder)trans-128.7144.3163.4176.1-84.7000109.8F21 I22 A23 Q42 R43 M44 V66 K67F21-F35 AromaticContact CD1-CD1 3.68Å; F21-F35 HydrophobicContact CD1-CD1 3.68Å; F21-F35 AromaticContact CD1-CE1 3.81Å; F21-F35 HydrophobicContact CD1-CE1 3.81Å; F21-F35 AromaticContact CE1-CD1 3.96Å; F21-F35 HydrophobicContact CE1-CD1 3.96Å; F21-F35 HydrophobicContact CE1-CE1 4.38Å; I22-F35 WeakPolarHBondContact CA-O 3.47Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.01Å; A23-F35 PolarHBondContact O-N 3.14Å; F35-Q42 HydrophobicContact CE2-CB 4.08Å; F35-Q42 HydrophobicContact CZ-CB 4.08Å; F35-R43 WeakPolarHBondContact CD2-O 3.37Å; F35-M44 HydrophobicContact CB-CE 4.25Å; F35-M44 HydrophobicContact CB-SD 3.96Å; F35-V66 HydrophobicContact CB-CB 4.49Å; F35-V66 HydrophobicContact CB-CG2 3.95Å; F35-V66 HydrophobicContact CD1-CB 4.4Å; F35-V66 HydrophobicContact CD1-CG2 4.01Å; F35-V66 HydrophobicContact CD2-CB 4.48Å; F35-V66 HydrophobicContact CD2-CG2 3.33Å; F35-V66 HydrophobicContact CE1-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG2 3.74Å; F35-V66 HydrophobicContact CG-CB 4.22Å; F35-V66 HydrophobicContact CG-CG2 3.49Å; F35-V66 VanDerWaalsContact CG-CG2 3.49Å; F35-V66 HydrophobicContact CZ-CG2 4.24Å; F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.93Å
36D98.6Very high97.7Very high14 Ų1448 Ų488%0.07526%0.259CS..EExtended strand (participates in β ladder)trans-140.1120.3175.6-165.6-26.2000109.4R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.77Å; R20-D36 IonicContact CZ-OD2 2.71Å; R20-D36 IonicContact NE-OD1 3.48Å; R20-D36 PolarHBondContact NE-OD1 3.33Å; R20-D36 IonicContact NE-OD2 3.54Å; R20-D36 IonicContact NH2-OD1 3.5Å; R20-D36 PolarHBondContact NH2-OD1 2.71Å; R20-D36 IonicContact NH2-OD2 3.54Å; R20-D36 PolarHBondContact NH2-OD2 3.27Å; R34-D36 IonicContact NH2-OD2 3.85Å; R34-D36 PolarHBondContact NH2-OD2 2.98Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.89Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å; D36-A39 HydrophobicContact CB-CB 4.2Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 3.38Å; D36-A39 VanDerWaalsContact O-N 3.13Å
37S98.2Very high97.7Very high19 Ų1950.2 Ų50.213%0.13327%0.267CS..THydrogen-bonded Turntrans-65.6-20.6-179.567.30000113.1R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 3.42Å; F21-S37 PolarHBondContact N-OG 3.21Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 3.33Å; S37-Q42 PolarHBondContact O-NE2 2.78Å
38D97.6Very high97.6Very high71 Ų7150.5 Ų50.538%0.3827%0.269SS..THydrogen-bonded Turntrans-89-5.9178.5-765.8000112.7R13 R20 D36R13-D38 IonicContact CZ-OD1 3.85Å; R13-D38 IonicContact CZ-OD2 2.73Å; R13-D38 IonicContact NH1-OD1 2.78Å; R13-D38 IonicContact NH1-OD2 3.84Å; R13-D38 PolarHBondContact NH1-OD2 2.79Å; R13-D38 IonicContact NH2-OD1 3.88Å; R13-D38 PolarHBondContact NH2-OD1 2.87Å; R13-D38 IonicContact NH2-OD2 3.52Å; R13-D38 PolarHBondContact NH2-OD2 3.27Å; R20-D38 VanDerWaalsContact CD-OD2 3.24Å; R20-D38 WeakPolarHBondContact CD-OD2 3.21Å; R20-D38 HydrophobicContact CG-CB 4.42Å; R20-D38 IonicContact NE-OD2 3.9Å; D36-D38 PolarHBondContact O-N 3.01Å; D36-D38 PolarHBondContact OD1-N 2.89Å; D36-D38 VanDerWaalsContact OD1-N 3.1Å
39A96.8Very high97.6Very high31 Ų3153.9 Ų53.926%0.25629%0.293SS..SBendtrans-67144.917500000111.1D36 S41D36-A39 HydrophobicContact CB-CB 4.2Å; D36-A39 WeakPolarHBondContact O-CB 3.48Å; D36-A39 PolarHBondContact O-N 3.38Å; D36-A39 VanDerWaalsContact O-N 3.13Å; A39-S41 PolarHBondContact O-N 2.85Å
40A95.5Very high97.6Very high120 Ų12051.5 Ų51.599%0.99228%0.279SS*.SBendtrans-58.2-37.817700000112.1
41S91.5Very high97.6Very high63 Ų6350.2 Ų50.244%0.44127%0.271SS..SBendtrans-106.897.5170-176.30000108.6A39 R43A39-S41 PolarHBondContact O-N 2.85Å; S41-R43 PolarHBondContact O-N 3.45Å
42Q96.1Very high97.5Very high89 Ų8953.6 Ų53.642%0.41629%0.287SS..  trans-72.578.4176.8-64.9177.4-13.500110.3F35 S37 K67F35-Q42 HydrophobicContact CE2-CB 4.08Å; F35-Q42 HydrophobicContact CZ-CB 4.08Å; S37-Q42 PolarHBondContact O-NE2 2.78Å; Q42-K67 WeakPolarHBondContact O-CE 3.41Å; Q42-K67 PolarHBondContact O-NZ 3.38Å
43R97.9Very high97.4Very high147 Ų14759.2 Ų59.256%0.55531%0.313SS*.SBendtrans-131.8156178.2-69.2-172.5174-165.7-5.3110.5F35 S41 T63F35-R43 WeakPolarHBondContact CD2-O 3.37Å; S41-R43 PolarHBondContact O-N 3.45Å; R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.33Å
44M98.4Very high97.4Very high8 Ų860 Ų604%0.03932%0.317CS..  trans-70.2127.6165.8-172.264.583.400108.1V33 F35 W59 E62 T63 V66V33-M44 HydrophobicContact CB-CG 4.07Å; V33-M44 HydrophobicContact CB-SD 3.67Å; V33-M44 HydrophobicContact CG1-CG 4.15Å; V33-M44 HydrophobicContact CG1-SD 4.39Å; V33-M44 HydrophobicContact CG2-SD 4.04Å; F35-M44 HydrophobicContact CB-CE 4.25Å; F35-M44 HydrophobicContact CB-SD 3.96Å; M44-W59 HydrophobicContact CB-CE3 4.24Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.98Å; M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.44Å; M44-E62 HydrophobicContact CG-CB 4.1Å; M44-T63 PolarHBondContact N-OG1 2.91Å; M44-V66 HydrophobicContact CE-CB 4.41Å; M44-V66 HydrophobicContact CE-CG1 3.37Å; M44-V66 HydrophobicContact CE-CG2 4.25Å
45E98.3Very high97.3Very high64 Ų6457.3 Ų57.330%0.29932%0.315SS..EExtended strand (participates in β ladder)trans-116140.4-174.1-64.1176.6156.600110.7V33 R34 R47V33-E45 VanDerWaalsContact CA-O 3.31Å; V33-E45 WeakPolarHBondContact CA-O 3.23Å; R34-E45 PolarHBondContact N-O 3.23Å; R34-E45 PolarHBondContact O-N 2.8Å; E45-R47 IonicContact OE2-CZ 2.85Å; E45-R47 IonicContact OE2-NH2 2.78Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
46P98.4Very high97.3Very high49 Ų4961.3 Ų61.332%0.31834%0.342SS..EExtended strand (participates in β ladder)trans-67.4145.2173.529-34.5000111.3I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.73Å; P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å
47R98.1Very high97.3Very high117 Ų11767.3 Ų67.344%0.44237%0.369SS..  trans-129.9-1.8174.5-60-64.1171.1-170.90.9113.5Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.17Å; Q31-R47 HydrophobicContact CG-CG 4.41Å; F32-R47 PolarHBondContact O-N 2.84Å; R34-R47 HydrophobicContact CB-CG 3.94Å; E45-R47 IonicContact OE2-CZ 2.85Å; E45-R47 IonicContact OE2-NH2 2.78Å; E45-R47 PolarHBondContact OE2-NH2 3.05Å
48A97.4Very high97.3Very high6 Ų667.2 Ų67.25%0.0537%0.366CS..SBendtrans-135.4145.117300000110.7F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.06Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.2Å; A48-I51 WeakPolarHBondContact O-CG2 3.46Å; A48-I51 PolarHBondContact O-N 3.27Å
49P97.4Very high97.3Very high103 Ų10365.8 Ų65.867%0.66936%0.355SS*.G310 helixtrans-59.4-37.4-177.3-26.334.9000113.8I51 E52P49-I51 PolarHBondContact O-N 2.81Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 2.98Å; P49-E52 VanDerWaalsContact O-N 3.14Å
50W97.5Very high97.4Very high14 Ų1468.2 Ų68.25%0.05336%0.364CS..G310 helixtrans-70.7-13.8-175.153.7-106000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.49Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.38Å; F32-W50 HydrophobicContact CB-CH2 3.15Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.99Å; F32-W50 HydrophobicContact CD1-CH2 4.02Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.05Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.16Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.03Å; A48-W50 PolarHBondContact O-N 3.2Å; W50-Q53 WeakPolarHBondContact O-CG 3.49Å; W50-Y170 HydrophobicContact CE3-CD1 4.3Å; W50-Y170 HydrophobicContact CE3-CG 4.45Å; W50-Y170 HydrophobicContact CH2-CD2 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.16Å; W50-Y170 HydrophobicContact CZ3-CE1 4.34Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; W50-N173 HydrophobicContact CB-CB 4.45Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.35Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.1Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å
51I98.3Very high97.5Very high0 Ų066.1 Ų66.10%033%0.334CS..G310 helixtrans-89.7-18.7173.7-162.772.1000111.8F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.41Å; F32-I51 HydrophobicContact CD2-CD1 4Å; F32-I51 HydrophobicContact CD2-CG1 4.04Å; F32-I51 HydrophobicContact CE2-CD1 4.32Å; F32-I51 VanDerWaalsContact O-CG2 3.3Å; F32-I51 WeakPolarHBondContact O-CG2 3.44Å; V33-I51 HydrophobicContact CG1-CG1 4.36Å; P46-I51 HydrophobicContact CB-CG2 3.73Å; A48-I51 WeakPolarHBondContact O-CG2 3.46Å; A48-I51 PolarHBondContact O-N 3.27Å; P49-I51 PolarHBondContact O-N 2.81Å; I51-Q53 PolarHBondContact O-N 3.29Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.17Å; I51-E54 WeakPolarHBondContact O-CB 3.35Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 2.89Å; I51-Y58 HydrophobicContact CD1-CE1 4.13Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.06Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å
52E97.3Very high97.8Very high125 Ų12564.5 Ų64.558%0.58432%0.319SS*.THydrogen-bonded Turntrans-64.1-22.7-176.6-65.1-178.2-174.400113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.82Å; P46-E52 HydrophobicContact CG-CG 4.13Å; P49-E52 WeakPolarHBondContact O-CB 3.02Å; P49-E52 PolarHBondContact O-N 2.98Å; P49-E52 VanDerWaalsContact O-N 3.14Å; E52-E54 PolarHBondContact O-N 3.28Å
53Q96.6Very high97.9Very high118 Ų11860.9 Ų60.955%0.55130%0.303SS*.THydrogen-bonded Turntrans-72.5-12.1175.967.2179.39.300114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.49Å; I51-Q53 PolarHBondContact O-N 3.29Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-ND2 2.88Å; Q53-N173 PolarHBondContact NE2-OD1 3.42Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.13Å
54E98Very high98Very high15 Ų1560.9 Ų60.97%0.0730%0.303CS..SBendtrans-66.3138.1175.8-64-58.9160.700110.9I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.65Å; I51-E54 HydrophobicContact CG1-CG 4.17Å; I51-E54 WeakPolarHBondContact O-CB 3.35Å; I51-E54 WeakPolarHBondContact O-CG 3.29Å; I51-E54 PolarHBondContact O-N 2.89Å; E52-E54 PolarHBondContact O-N 3.28Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; E54-W59 PolarHBondContact O-NE1 3.2Å; E54-R169 VanDerWaalsContact CD-NH2 3.32Å; E54-R169 IonicContact OE1-CZ 3.75Å; E54-R169 IonicContact OE1-NE 3.27Å; E54-R169 PolarHBondContact OE1-NE 3.05Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 3.52Å; E54-R169 IonicContact OE2-NH2 3.38Å; E54-R169 PolarHBondContact OE2-NH2 3.16Å; E54-N173 PolarHBondContact OE1-ND2 3.25Å
55G97.6Very high97.9Very high29 Ų2963.3 Ų63.330%0.29932%0.317SS..  trans-68.5167.3-175.100000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.13Å; G55-E57 VanDerWaalsContact O-N 3.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 2.98Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.22Å
56P97.8Very high97.9Very high85 Ų8560.4 Ų60.455%0.55230%0.303SS*.Hα-helixtrans-57.3-31.4179.524-33.2000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 2.65Å; P56-W59 PolarHBondContact O-N 2.88Å; P56-D60 WeakPolarHBondContact O-CB 3.19Å; P56-D60 PolarHBondContact O-N 2.82Å
57E98.1Very high97.9Very high140 Ų14061.6 Ų61.665%0.65430%0.303SS*.Hα-helixtrans-62.1-37.5178.1-61.178.7-171.500112.3G55 Q61G55-E57 PolarHBondContact O-N 3.13Å; G55-E57 VanDerWaalsContact O-N 3.16Å; E57-Q61 VanDerWaalsContact O-CB 3.23Å; E57-Q61 WeakPolarHBondContact O-CB 2.92Å; E57-Q61 PolarHBondContact O-N 2.67Å
58Y98.2Very high97.9Very high18 Ų1858.6 Ų58.67%0.07130%0.303CS..Hα-helixtrans-62.9-53175171.5-94.3000110.1I51 E54 G55 P56 D60 Q61 E62 W166 Y170I51-Y58 HydrophobicContact CD1-CE1 4.13Å; I51-Y58 HydrophobicContact CG1-CE1 4.11Å; E54-Y58 HydrophobicContact CB-CD1 3.58Å; E54-Y58 HydrophobicContact CB-CE1 4.24Å; E54-Y58 HydrophobicContact CB-CG 3.75Å; E54-Y58 HydrophobicContact CG-CD1 4.07Å; E54-Y58 HydrophobicContact CG-CD2 4.47Å; E54-Y58 HydrophobicContact CG-CE1 4.32Å; E54-Y58 HydrophobicContact CG-CG 4.16Å; G55-Y58 WeakPolarHBondContact O-CB 3.35Å; G55-Y58 PolarHBondContact O-N 2.98Å; G55-Y58 VanDerWaalsContact O-N 3.08Å; P56-Y58 VanDerWaalsContact C-N 3.3Å; P56-Y58 PolarHBondContact O-N 2.65Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.04Å; Y58-Q61 PolarHBondContact O-N 2.97Å; Y58-E62 HydrophobicContact CD1-CG 4.36Å; Y58-E62 HydrophobicContact CD2-CG 4.17Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.79Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.19Å; Y58-E62 PolarHBondContact O-N 2.8Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.34Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.15Å; Y58-Y170 PolarHBondContact OH-OH 3.48Å
59W98.5Very high97.8Very high40 Ų4061.6 Ų61.615%0.15232%0.316CS..Hα-helixtrans-62.8-39-178.2-63.6111.3000112.9V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.85Å; M44-W59 HydrophobicContact CB-CE3 4.24Å; M44-W59 HydrophobicContact CG-CE3 4.15Å; M44-W59 HydrophobicContact CG-CZ3 3.98Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.27Å; P46-W59 HydrophobicContact CG-CZ2 4.43Å; I51-W59 HydrophobicContact CB-CH2 4.44Å; I51-W59 HydrophobicContact CG1-CH2 3.78Å; I51-W59 HydrophobicContact CG1-CZ2 4.03Å; I51-W59 HydrophobicContact CG2-CH2 3.92Å; I51-W59 HydrophobicContact CG2-CZ2 4.31Å; I51-W59 WeakPolarHBondContact O-CZ2 3.06Å; E54-W59 PolarHBondContact O-NE1 3.2Å; G55-W59 VanDerWaalsContact O-CD1 3.25Å; G55-W59 PolarHBondContact O-N 3.22Å; P56-W59 PolarHBondContact O-N 2.88Å; W59-T63 WeakPolarHBondContact O-CB 3.27Å; W59-T63 PolarHBondContact O-N 2.65Å; W59-T63 PolarHBondContact O-OG1 2.02Å
60D98.4Very high97.8Very high82 Ų8258 Ų5844%0.43929%0.294SS..Hα-helixtrans-69.7-37.7176.7-78.4-17.8000112P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.19Å; P56-D60 PolarHBondContact O-N 2.82Å; Y58-D60 VanDerWaalsContact C-N 3.34Å; Y58-D60 PolarHBondContact O-N 3.04Å; D60-R64 WeakPolarHBondContact O-CB 3.4Å; D60-R64 VanDerWaalsContact O-CG 3.27Å; D60-R64 WeakPolarHBondContact O-CG 3.44Å; D60-R64 PolarHBondContact O-N 2.84Å; D60-R64 VanDerWaalsContact O-N 3.1Å; D60-R64 PolarHBondContact O-NE 3.41Å
61Q98Very high97.8Very high77 Ų7763.8 Ų63.836%0.3632%0.319SS..Hα-helixtrans-67.9-49.2174.9-174.96250.900111.1E57 Y58 T63 R64 N65E57-Q61 VanDerWaalsContact O-CB 3.23Å; E57-Q61 WeakPolarHBondContact O-CB 2.92Å; E57-Q61 PolarHBondContact O-N 2.67Å; Y58-Q61 PolarHBondContact O-N 2.97Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.02Å; Q61-R64 PolarHBondContact O-N 2.93Å; Q61-R64 VanDerWaalsContact O-N 3.12Å; Q61-N65 PolarHBondContact NE2-OD1 3.45Å; Q61-N65 VanDerWaalsContact O-CG 3.22Å; Q61-N65 PolarHBondContact O-N 3.09Å; Q61-N65 PolarHBondContact O-ND2 3.39Å; Q61-N65 PolarHBondContact O-OD1 3.14Å
62E98.2Very high97.8Very high29 Ų2967.5 Ų67.514%0.13634%0.342CS..Hα-helixtrans-62.4-41.9179.9-71.7-56.397.800111.6M44 Y58 R64 N65 V66M44-E62 HydrophobicContact CB-CB 4.09Å; M44-E62 HydrophobicContact CE-CB 4.44Å; M44-E62 HydrophobicContact CG-CB 4.1Å; Y58-E62 HydrophobicContact CD1-CG 4.36Å; Y58-E62 HydrophobicContact CD2-CG 4.17Å; Y58-E62 HydrophobicContact CE1-CG 3.99Å; Y58-E62 HydrophobicContact CE2-CG 3.79Å; Y58-E62 HydrophobicContact CG-CG 4.43Å; Y58-E62 WeakPolarHBondContact O-CB 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.19Å; Y58-E62 PolarHBondContact O-N 2.8Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 3.24Å; E62-N65 PolarHBondContact O-N 3.25Å; E62-N65 PolarHBondContact OE1-ND2 3.17Å; E62-V66 WeakPolarHBondContact O-CG2 3.02Å; E62-V66 PolarHBondContact O-N 3Å
63T98.6Very high97.8Very high13 Ų1362.1 Ų62.18%0.0832%0.317CS..Hα-helixtrans-60.8-41.7174-63.20000111.9R43 M44 W59 Q61 V66 K67R43-T63 HydrophobicContact CB-CG2 4.47Å; R43-T63 HydrophobicContact CG-CG2 4.33Å; M44-T63 PolarHBondContact N-OG1 2.91Å; W59-T63 WeakPolarHBondContact O-CB 3.27Å; W59-T63 PolarHBondContact O-N 2.65Å; W59-T63 PolarHBondContact O-OG1 2.02Å; Q61-T63 VanDerWaalsContact C-N 3.34Å; Q61-T63 PolarHBondContact O-N 3.02Å; T63-V66 WeakPolarHBondContact O-CG2 3.39Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.45Å; T63-K67 PolarHBondContact O-N 2.8Å; T63-K67 VanDerWaalsContact O-N 3.14Å
64R98.4Very high97.8Very high146 Ų14660.3 Ų60.355%0.55131%0.305SS*.Hα-helixtrans-65.8-42.7176.3-78.8-176.9-68.3147.10.1111.5D60 Q61 E62 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.4Å; D60-R64 VanDerWaalsContact O-CG 3.27Å; D60-R64 WeakPolarHBondContact O-CG 3.44Å; D60-R64 PolarHBondContact O-N 2.84Å; D60-R64 VanDerWaalsContact O-N 3.1Å; D60-R64 PolarHBondContact O-NE 3.41Å; Q61-R64 PolarHBondContact O-N 2.93Å; Q61-R64 VanDerWaalsContact O-N 3.12Å; E62-R64 VanDerWaalsContact C-N 3.34Å; E62-R64 PolarHBondContact O-N 3.24Å; R64-K67 PolarHBondContact O-N 3.08Å; R64-A68 WeakPolarHBondContact O-CB 3.21Å; R64-A68 PolarHBondContact O-N 3.39Å
65N97.3Very high97.8Very high60 Ų6065.2 Ų65.232%0.32133%0.328SS..Hα-helixtrans-60-49.1179.9-71.3-14.2000111.7Q61 E62 A68 H69Q61-N65 PolarHBondContact NE2-OD1 3.45Å; Q61-N65 VanDerWaalsContact O-CG 3.22Å; Q61-N65 PolarHBondContact O-N 3.09Å; Q61-N65 PolarHBondContact O-ND2 3.39Å; Q61-N65 PolarHBondContact O-OD1 3.14Å; E62-N65 PolarHBondContact O-N 3.25Å; E62-N65 PolarHBondContact OE1-ND2 3.17Å; N65-A68 PolarHBondContact O-N 2.88Å; N65-H69 PolarHBondContact O-N 3.4Å; N65-H69 PolarHBondContact O-ND1 3.43Å
66V97.8Very high97.8Very high3 Ų365.9 Ų65.92%0.01833%0.328CS..Hα-helixtrans-71.1-31.2179.7-640000113.2F8 F21 A23 F35 M44 E62 T63 A68 H69 S70F8-V66 HydrophobicContact CZ-CG1 4.44Å; F21-V66 HydrophobicContact CE1-CB 4.05Å; A23-V66 HydrophobicContact CB-CG1 4.2Å; F35-V66 HydrophobicContact CB-CB 4.49Å; F35-V66 HydrophobicContact CB-CG2 3.95Å; F35-V66 HydrophobicContact CD1-CB 4.4Å; F35-V66 HydrophobicContact CD1-CG2 4.01Å; F35-V66 HydrophobicContact CD2-CB 4.48Å; F35-V66 HydrophobicContact CD2-CG2 3.33Å; F35-V66 HydrophobicContact CE1-CG2 4.36Å; F35-V66 HydrophobicContact CE2-CG2 3.74Å; F35-V66 HydrophobicContact CG-CB 4.22Å; F35-V66 HydrophobicContact CG-CG2 3.49Å; F35-V66 VanDerWaalsContact CG-CG2 3.49Å; F35-V66 HydrophobicContact CZ-CG2 4.24Å; M44-V66 HydrophobicContact CE-CB 4.41Å; M44-V66 HydrophobicContact CE-CG1 3.37Å; M44-V66 HydrophobicContact CE-CG2 4.25Å; E62-V66 WeakPolarHBondContact O-CG2 3.02Å; E62-V66 PolarHBondContact O-N 3Å; T63-V66 WeakPolarHBondContact O-CG2 3.39Å; V66-A68 VanDerWaalsContact C-N 3.34Å; V66-H69 PolarHBondContact O-N 3.38Å; V66-S70 PolarHBondContact O-N 3.03Å
67K98.1Very high97.8Very high74 Ų7462.2 Ų62.232%0.32230%0.304SS..Hα-helixtrans-69.1-31.4171.5-77.2-177.9178.1176.10113.1F35 Q42 T63 R64 S70 K71F35-K67 HydrophobicContact CE2-CG 4.09Å; F35-K67 HydrophobicContact CZ-CG 3.93Å; Q42-K67 WeakPolarHBondContact O-CE 3.41Å; Q42-K67 PolarHBondContact O-NZ 3.38Å; T63-K67 HydrophobicContact CG2-CD 4.16Å; T63-K67 WeakPolarHBondContact O-CB 3.35Å; T63-K67 VanDerWaalsContact O-CG 3.31Å; T63-K67 WeakPolarHBondContact O-CG 3.45Å; T63-K67 PolarHBondContact O-N 2.8Å; T63-K67 VanDerWaalsContact O-N 3.14Å; R64-K67 PolarHBondContact O-N 3.08Å; K67-S70 PolarHBondContact O-OG 3.08Å; K67-S70 VanDerWaalsContact O-OG 3.09Å; K67-K71 WeakPolarHBondContact O-CG 3.48Å; K67-K71 PolarHBondContact O-N 3.29Å
68A97.9Very high97.8Very high53 Ų5361.6 Ų61.644%0.43830%0.296SS..Hα-helixtrans-71.2-42.5172.800000110.8R64 N65 V66 K71 T72R64-A68 WeakPolarHBondContact O-CB 3.21Å; R64-A68 PolarHBondContact O-N 3.39Å; N65-A68 PolarHBondContact O-N 2.88Å; V66-A68 VanDerWaalsContact C-N 3.34Å; A68-K71 PolarHBondContact O-N 3.24Å; A68-T72 PolarHBondContact O-N 3.24Å; A68-T72 VanDerWaalsContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 2.8Å
69H97Very high97.7Very high69 Ų6962.3 Ų62.332%0.31930%0.3SS..Hα-helixtrans-61.7-44.8174.4-83.384.9000112.2F8 F21 N65 V66 K71 T72 D73F8-H69 HydrophobicContact CE2-CB 4.19Å; F8-H69 AromaticContact CE2-CD2 3.83Å; F8-H69 AromaticContact CE2-CG 3.89Å; F21-H69 HydrophobicContact CE2-CB 4.29Å; F21-H69 HydrophobicContact CZ-CB 4.17Å; N65-H69 PolarHBondContact O-N 3.4Å; N65-H69 PolarHBondContact O-ND1 3.43Å; V66-H69 PolarHBondContact O-N 3.38Å; H69-K71 PolarHBondContact O-N 2.93Å; H69-T72 CarbonylContact O-C 3.57Å; H69-T72 WeakPolarHBondContact O-CA 3.34Å; H69-T72 VanDerWaalsContact O-CB 3.31Å; H69-T72 WeakPolarHBondContact O-CB 3.32Å; H69-T72 PolarHBondContact O-N 3.17Å; H69-D73 PolarHBondContact O-N 2.89Å
70S97.2Very high97.7Very high28 Ų2860.7 Ų60.720%0.19630%0.296CS..Hα-helixtrans-59.8-33.7179.374.70000113.5F21 V66 K67 R74F21-S70 VanDerWaalsContact CG-CB 3.41Å; V66-S70 PolarHBondContact O-N 3.03Å; K67-S70 PolarHBondContact O-OG 3.08Å; K67-S70 VanDerWaalsContact O-OG 3.09Å; S70-R74 WeakPolarHBondContact O-CB 3.48Å; S70-R74 PolarHBondContact O-N 3.14Å; S70-R74 VanDerWaalsContact O-N 3.13Å
71K97.3Very high97.6Very high136 Ų13658.1 Ų58.159%0.59128%0.282SS*.Hα-helixtrans-69.2-38.6172.8-69.2175.8-175.3-179.50112.1K67 A68 H69 E75K67-K71 WeakPolarHBondContact O-CG 3.48Å; K67-K71 PolarHBondContact O-N 3.29Å; A68-K71 PolarHBondContact O-N 3.24Å; H69-K71 PolarHBondContact O-N 2.93Å; K71-E75 PolarHBondContact O-N 3.44Å
72T97.4Very high97.6Very high77 Ų7762.5 Ų62.547%0.47230%0.295SS..Hα-helixtrans-64.3-49.2176.5-55.20000110.1A68 H69 R74 E75 S76A68-T72 PolarHBondContact O-N 3.24Å; A68-T72 VanDerWaalsContact O-N 3.15Å; A68-T72 PolarHBondContact O-OG1 2.8Å; H69-T72 CarbonylContact O-C 3.57Å; H69-T72 WeakPolarHBondContact O-CA 3.34Å; H69-T72 VanDerWaalsContact O-CB 3.31Å; H69-T72 WeakPolarHBondContact O-CB 3.32Å; H69-T72 PolarHBondContact O-N 3.17Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3.17Å; T72-E75 CarbonylContact O-C 3.58Å; T72-E75 WeakPolarHBondContact O-CA 3.5Å; T72-E75 WeakPolarHBondContact O-CB 3.25Å; T72-E75 PolarHBondContact O-N 3.41Å; T72-S76 PolarHBondContact O-N 2.7Å; T72-S76 PolarHBondContact O-OG 3.39Å
73D97Very high97.6Very high12 Ų1263.4 Ų63.46%0.06430%0.297CS..Hα-helixtrans-59.9-38.6177.9-79.517.2000112.7S10 F21 H69 E75 S76 L77S10-D73 WeakPolarHBondContact CB-OD2 3.29Å; S10-D73 WeakPolarHBondContact OG-CB 3.39Å; S10-D73 PolarHBondContact OG-OD2 3.09Å; F21-D73 HydrophobicContact CD2-CB 4.49Å; F21-D73 WeakPolarHBondContact CE2-OD2 3.43Å; H69-D73 PolarHBondContact O-N 2.89Å; D73-E75 VanDerWaalsContact C-N 3.28Å; D73-E75 PolarHBondContact O-N 3.46Å; D73-S76 PolarHBondContact O-N 3.11Å; D73-L77 WeakPolarHBondContact O-CB 3.45Å; D73-L77 WeakPolarHBondContact O-CG 3.44Å; D73-L77 PolarHBondContact O-N 3.24Å
74R97.4Very high97.6Very high80 Ų8065.8 Ų65.830%0.30231%0.305SS..Hα-helixtrans-59.3-40.8173.7178.3-178.363.9168-0.3111.8E18 P19 S70 T72 R78E18-R74 IonicContact OE1-CZ 2.65Å; E18-R74 IonicContact OE1-NH1 3.71Å; E18-R74 PolarHBondContact OE1-NH1 3.05Å; E18-R74 WeakPolarHBondContact OE2-CD 3.49Å; E18-R74 IonicContact OE2-NH1 3.99Å; P19-R74 HydrophobicContact CG-CB 4.45Å; P19-R74 HydrophobicContact CG-CG 4.16Å; S70-R74 WeakPolarHBondContact O-CB 3.48Å; S70-R74 PolarHBondContact O-N 3.14Å; S70-R74 VanDerWaalsContact O-N 3.13Å; T72-R74 VanDerWaalsContact C-N 3.3Å; T72-R74 PolarHBondContact O-N 3.17Å; R74-R78 WeakPolarHBondContact O-CG 3.25Å; R74-R78 PolarHBondContact O-N 2.96Å
75E97.6Very high97.5Very high118 Ų11866 Ų6655%0.55132%0.318SS*.Hα-helixtrans-71.2-42.1175.3-174.1170.1179.900111.4K71 T72 D73 L77 R78 I79K71-E75 PolarHBondContact O-N 3.44Å; T72-E75 CarbonylContact O-C 3.58Å; T72-E75 WeakPolarHBondContact O-CA 3.5Å; T72-E75 WeakPolarHBondContact O-CB 3.25Å; T72-E75 PolarHBondContact O-N 3.41Å; D73-E75 VanDerWaalsContact C-N 3.28Å; D73-E75 PolarHBondContact O-N 3.46Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.95Å; E75-R78 WeakPolarHBondContact O-CB 3.37Å; E75-R78 PolarHBondContact O-N 3.47Å; E75-R78 VanDerWaalsContact O-N 3.08Å; E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 WeakPolarHBondContact O-CG1 3.41Å; E75-I79 PolarHBondContact O-N 3.09Å
76S97.8Very high97.5Very high44 Ų4466.2 Ų66.231%0.30832%0.316SS..Hα-helixtrans-57.8-41.1175.6-62.40000112.2T72 D73 R78 I79 A80T72-S76 PolarHBondContact O-N 2.7Å; T72-S76 PolarHBondContact O-OG 3.39Å; D73-S76 PolarHBondContact O-N 3.11Å; S76-R78 VanDerWaalsContact C-N 3.35Å; S76-R78 PolarHBondContact O-N 2.9Å; S76-I79 PolarHBondContact O-N 3.18Å; S76-I79 VanDerWaalsContact O-N 3.17Å; S76-A80 WeakPolarHBondContact O-CB 3.42Å; S76-A80 PolarHBondContact O-N 2.82Å
77L98.1Very high97.4Very high7 Ų769.8 Ų69.84%0.03734%0.341CS..Hα-helixtrans-58.7-44.4173.8-79.6164.6000111.6P19 D73 E75 I79 A80 L81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.63Å; P19-L77 HydrophobicContact CG-CD1 3.65Å; D73-L77 WeakPolarHBondContact O-CB 3.45Å; D73-L77 WeakPolarHBondContact O-CG 3.44Å; D73-L77 PolarHBondContact O-N 3.24Å; E75-L77 VanDerWaalsContact C-N 3.32Å; E75-L77 PolarHBondContact O-N 2.95Å; L77-I79 VanDerWaalsContact C-N 3.32Å; L77-I79 PolarHBondContact O-N 3.45Å; L77-A80 PolarHBondContact O-N 3.14Å; L77-L81 WeakPolarHBondContact O-CG 3.49Å; L77-L81 PolarHBondContact O-N 3.09Å; L77-L81 VanDerWaalsContact O-N 3.11Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.8Å; L77-I94 HydrophobicContact CG-CD1 3.79Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; L77-Y117 HydrophobicContact CD2-CE2 4.29Å
78R97.2Very high97.3Very high128 Ų12874 Ų7448%0.48336%0.363SS..Hα-helixtrans-67-34176.8-64.4172.9-173.2166.51.1112.3E18 R74 E75 S76E18-R78 IonicContact OE1-NH2 2.8Å; E18-R78 IonicContact OE2-NH2 2.95Å; R74-R78 WeakPolarHBondContact O-CG 3.25Å; R74-R78 PolarHBondContact O-N 2.96Å; E75-R78 WeakPolarHBondContact O-CB 3.37Å; E75-R78 PolarHBondContact O-N 3.47Å; E75-R78 VanDerWaalsContact O-N 3.08Å; S76-R78 VanDerWaalsContact C-N 3.35Å; S76-R78 PolarHBondContact O-N 2.9Å
79I97.5Very high97.1Very high33 Ų3375.4 Ų75.417%0.16937%0.374CS..Hα-helixtrans-68.7-46.1175-70.3166.4000110.4E75 S76 L77 L81 R82 Y83E75-I79 HydrophobicContact CG-CD1 3.99Å; E75-I79 WeakPolarHBondContact O-CG1 3.41Å; E75-I79 PolarHBondContact O-N 3.09Å; S76-I79 PolarHBondContact O-N 3.18Å; S76-I79 VanDerWaalsContact O-N 3.17Å; L77-I79 VanDerWaalsContact C-N 3.32Å; L77-I79 PolarHBondContact O-N 3.45Å; I79-L81 VanDerWaalsContact C-N 3.33Å; I79-L81 PolarHBondContact O-N 3.3Å; I79-R82 WeakPolarHBondContact O-CB 3.44Å; I79-R82 PolarHBondContact O-N 3.3Å; I79-Y83 HydrophobicContact CG2-CD1 4.14Å; I79-Y83 HydrophobicContact CG2-CD2 3.94Å; I79-Y83 HydrophobicContact CG2-CE1 3.65Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 2.85Å
80A97.6Very high97Very high6 Ų673.3 Ų73.35%0.0537%0.371CS..Hα-helixtrans-59.3-43.4-179.600000111.6S76 L77 R82 Y83 Y84 Y117S76-A80 WeakPolarHBondContact O-CB 3.42Å; S76-A80 PolarHBondContact O-N 2.82Å; L77-A80 PolarHBondContact O-N 3.14Å; A80-R82 PolarHBondContact O-N 3.42Å; A80-Y83 PolarHBondContact O-N 2.04Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.32Å; A80-Y84 WeakPolarHBondContact O-CD2 3.24Å; A80-Y84 PolarHBondContact O-N 2.87Å; A80-Y117 HydrophobicContact CB-CD2 4Å; A80-Y117 HydrophobicContact CB-CE1 4.12Å; A80-Y117 HydrophobicContact CB-CE2 3.5Å; A80-Y117 HydrophobicContact CB-CG 4.49Å
81L97.6Very high97.1Very high28 Ų2875.8 Ų75.815%0.14739%0.388CS..Hα-helixtrans-50.3-44.3172.7-73.2176.9000112.4L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CG 3.49Å; L77-L81 PolarHBondContact O-N 3.09Å; L77-L81 VanDerWaalsContact O-N 3.11Å; I79-L81 VanDerWaalsContact C-N 3.33Å; I79-L81 PolarHBondContact O-N 3.3Å; L81-N85 WeakPolarHBondContact O-CA 3.35Å; L81-N85 PolarHBondContact O-N 3.26Å; L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 2.94Å; L81-E88 HydrophobicContact CD1-CG 4.46Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.17Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.31Å
82R97.4Very high97.1Very high169 Ų16970.1 Ų70.164%0.63836%0.364SS*.Hα-helixtrans-71.5-41.4179.3-66.6-176.4-68.5-161.4-2112.4I79 A80 Y84 N85I79-R82 WeakPolarHBondContact O-CB 3.44Å; I79-R82 PolarHBondContact O-N 3.3Å; A80-R82 PolarHBondContact O-N 3.42Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.3Å; R82-N85 PolarHBondContact O-N 2.82Å
83Y97.7Very high97.2Very high47 Ų4768 Ų6818%0.18435%0.351CS..Hα-helixtrans-64.2-35.7179.4-68.7-8.6000112.4I79 A80 A138 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.14Å; I79-Y83 HydrophobicContact CG2-CD2 3.94Å; I79-Y83 HydrophobicContact CG2-CE1 3.65Å; I79-Y83 HydrophobicContact CG2-CE2 3.43Å; I79-Y83 VanDerWaalsContact CG2-CE2 3.43Å; I79-Y83 HydrophobicContact CG2-CG 4.27Å; I79-Y83 PolarHBondContact O-N 2.85Å; A80-Y83 PolarHBondContact O-N 2.04Å; A80-Y83 VanDerWaalsContact O-N 3.1Å; Y83-A138 HydrophobicContact CD2-CB 4.42Å; Y83-I141 HydrophobicContact CD1-CD1 4.03Å; Y83-I141 HydrophobicContact CE1-CB 4.48Å; Y83-I141 HydrophobicContact CE1-CD1 4.15Å; Y83-I141 HydrophobicContact CE1-CG2 3.92Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.15Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; Y83-K145 PolarHBondContact OH-NZ 3.45Å
84Y97.9Very high97.3Very high63 Ų6368.1 Ų68.125%0.24735%0.352CS..THydrogen-bonded Turntrans-96.14-179.4-69.2-71.3000114.1A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.49Å; A80-Y84 VanDerWaalsContact O-CD2 3.32Å; A80-Y84 WeakPolarHBondContact O-CD2 3.24Å; A80-Y84 PolarHBondContact O-N 2.87Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.3Å; Y84-Q86 PolarHBondContact O-N 3.05Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.35Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.11Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.29Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.44Å; Y84-D136 PolarHBondContact OH-OD2 2.76Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N97.2Very high97.3Very high152 Ų15268.2 Ų68.281%0.81336%0.355SS*.THydrogen-bonded Turntrans51.741-175.9-56.2-60.7000113.1L81 R82L81-N85 WeakPolarHBondContact O-CA 3.35Å; L81-N85 PolarHBondContact O-N 3.26Å; R82-N85 PolarHBondContact O-N 2.82Å
86Q97.6Very high97.4Very high63 Ų6363.3 Ų63.329%0.29433%0.332SS..  trans-90.5156.1-177.6-70170-36.200112L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.66Å; L81-Q86 PolarHBondContact O-N 2.94Å; Y84-Q86 PolarHBondContact O-N 3.05Å; Q86-H92 PolarHBondContact NE2-CE1 3.32Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; Q86-Y117 PolarHBondContact OE1-OH 3.47Å
87S96Very high97.4Very high78 Ų7862.1 Ų62.155%0.54532%0.323SS..  trans-76.9145.4177.1172.20000112A89 G90S87-A89 PolarHBondContact O-N 2.91Å; S87-A89 PolarHBondContact OG-N 2.74Å; S87-A89 VanDerWaalsContact OG-N 3.15Å; S87-G90 PolarHBondContact O-N 3.26Å
88E94.3Very high97.5Very high164 Ų16463.2 Ų63.277%0.76633%0.326SS*.THydrogen-bonded Turntrans-68.6-11.7173.5-61.6-172.417100113.7P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.23Å; L81-E88 HydrophobicContact CD1-CG 4.46Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A94.7Very high97.5Very high81 Ų8157.1 Ų57.167%0.66930%0.303SS*.THydrogen-bonded Turntrans-78.5-16.617800000113.1S87S87-A89 PolarHBondContact O-N 2.91Å; S87-A89 PolarHBondContact OG-N 2.74Å; S87-A89 VanDerWaalsContact OG-N 3.15Å
90G95.3Very high97.6Very high26 Ų2655.6 Ų55.627%0.26830%0.295SS..SBendtrans-78.7142.4-178.300000113.5P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.34Å; S87-G90 PolarHBondContact O-N 3.26Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 3.31Å
91S97.9Very high97.6Very high79 Ų7956.8 Ų56.855%0.55230%0.301SS*.  trans-83128.8165.5179.80000108.6S12S12-S91 PolarHBondContact O-OG 2.79Å
92H98.5Very high97.7Very high17 Ų1755.5 Ų55.58%0.07929%0.294CS..  trans-132152.5-175.3-66.4-76.7000110.6S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 3.41Å; S12-H92 PolarHBondContact OG-N 2.92Å; S12-H92 PolarHBondContact OG-O 2.8Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.17Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.31Å; Q86-H92 PolarHBondContact NE2-CE1 3.32Å; Q86-H92 PolarHBondContact OE1-CE1 2.83Å; G90-H92 PolarHBondContact O-CD2 3.31Å; H92-Y117 HydrophobicContact CB-CE2 4.01Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.21Å; H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 IonicContact CE1-OD2 3.62Å; H92-D118 IonicContact CG-OD1 2.69Å; H92-D118 IonicContact CG-OD2 3Å; H92-D118 IonicContact ND1-OD1 3.64Å; H92-D118 PolarHBondContact ND1-OD1 3.17Å; H92-D118 IonicContact ND1-OD2 3.38Å; H92-D118 PolarHBondContact ND1-OD2 3.16Å
93T98.8Very high97.7Very high34 Ų3447.6 Ų47.621%0.20927%0.266CS..EExtended strand (participates in β ladder)trans-124.7131.2-175.3-52.10000111.1T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.05Å; S10-T93 CarbonylContact O-C 3.57Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.47Å; V11-T93 HydrophobicContact CG2-CG2 4.17Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.37Å; T93-D118 PolarHBondContact N-OD1 3.04Å; T93-D118 PolarHBondContact O-N 3.11Å
94I98.7Very high97.6Very high14 Ų1451.4 Ų51.47%0.07230%0.296CS..EExtended strand (participates in β ladder)trans-107.1134.8161.4-69.9176.7000107.8S10 L77 A116 Y117S10-I94 PolarHBondContact N-O 3.1Å; S10-I94 PolarHBondContact O-N 2.95Å; L77-I94 HydrophobicContact CB-CD1 4.45Å; L77-I94 HydrophobicContact CD2-CD1 3.98Å; L77-I94 HydrophobicContact CD2-CG1 3.8Å; L77-I94 HydrophobicContact CG-CD1 3.79Å; L77-I94 HydrophobicContact CG-CG1 4.12Å; I94-A116 WeakPolarHBondContact CA-O 3.49Å; I94-Y117 HydrophobicContact CG1-CD2 3.8Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å
95Q98.8Very high97.5Very high81 Ų8152.9 Ų52.938%0.37931%0.308SS..EExtended strand (participates in β ladder)trans-124.4142.1171.3-59.3175.4-98.900109F8 T9 T93 D115 A116F8-Q95 CarbonylContact O-C 3.59Å; F8-Q95 VanDerWaalsContact O-CA 3.28Å; F8-Q95 WeakPolarHBondContact O-CA 3.2Å; T9-Q95 HydrophobicContact CG2-CG 4.3Å; T93-Q95 HydrophobicContact CG2-CG 3.86Å; Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.27Å; Q95-A116 HydrophobicContact CB-CB 4.35Å; Q95-A116 PolarHBondContact N-O 3.31Å; Q95-A116 PolarHBondContact O-N 2.88Å
96M98.5Very high97.4Very high15 Ų1546.2 Ų46.27%0.07428%0.276CS..EExtended strand (participates in β ladder)trans-133.7136.5176.2-173.2179.692.300109.4F7 F8 Y98 Q113 Q114F7-M96 WeakPolarHBondContact CA-O 3.34Å; F8-M96 HydrophobicContact CB-CB 4.27Å; F8-M96 HydrophobicContact CD2-CE 3.3Å; F8-M96 HydrophobicContact CD2-SD 4.45Å; F8-M96 HydrophobicContact CE2-CE 3.44Å; F8-M96 VanDerWaalsContact CE2-CE 3.44Å; F8-M96 HydrophobicContact CG-CE 4.22Å; F8-M96 HydrophobicContact CZ-CE 4.44Å; F8-M96 PolarHBondContact N-O 3.46Å; F8-M96 PolarHBondContact O-N 3.46Å; M96-Y98 HydrophobicContact CE-CD1 3.31Å; M96-Y98 HydrophobicContact CE-CE1 3.32Å; M96-Y98 HydrophobicContact CE-CG 4.36Å; M96-Q113 PolarHBondContact SD-NE2 2.83Å; M96-Q113 VanDerWaalsContact SD-NE2 3.38Å; M96-Q114 CarbonylContact C-O 3.52Å; M96-Q114 WeakPolarHBondContact CA-O 3.32Å
97M98.7Very high97.4Very high20 Ų2051.3 Ų51.310%0.09929%0.292CS..EExtended strand (participates in β ladder)trans-128.3127.7171-175.1-78.6-70.400109.5Y6 F7 Y112 Q113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.42Å; F7-M97 HydrophobicContact CD1-CB 4.04Å; F7-M97 HydrophobicContact CD1-CG 3.65Å; F7-M97 HydrophobicContact CE1-CB 4.21Å; F7-M97 HydrophobicContact CE1-CG 3.41Å; F7-M97 VanDerWaalsContact CE1-CG 3.41Å; F7-M97 HydrophobicContact CZ-CG 4.09Å; M97-Y112 HydrophobicContact CE-CD1 4.13Å; M97-Y112 HydrophobicContact CE-CG 4.22Å; M97-Q113 CarbonylContact O-C 3.58Å; M97-Q113 WeakPolarHBondContact O-CA 3.06Å; M97-Q114 HydrophobicContact CB-CG 4.15Å; M97-Q114 VanDerWaalsContact CE-CD 3.47Å; M97-Q114 HydrophobicContact CE-CG 3.86Å; M97-Q114 PolarHBondContact N-O 2.95Å; M97-Q114 PolarHBondContact O-N 2.82Å
98Y98.7Very high97.5Very high30 Ų3050.1 Ų50.112%0.11828%0.279CS..EExtended strand (participates in β ladder)trans-142.4159.9172.667.3-75.6000111.9R5 Y6 F8 M96 Y112 Q113 Y158R5-Y98 WeakPolarHBondContact CA-O 3.4Å; Y6-Y98 AromaticContact CD2-CE2 3.91Å; Y6-Y98 HydrophobicContact CD2-CE2 3.91Å; Y6-Y98 AromaticContact CD2-CZ 3.89Å; Y6-Y98 HydrophobicContact CG-CE1 4.16Å; Y6-Y98 HydrophobicContact CG-CE2 4.28Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 3.19Å; Y6-Y98 PolarHBondContact O-N 3.09Å; F8-Y98 HydrophobicContact CD2-CE1 4.33Å; F8-Y98 HydrophobicContact CE1-CE1 4.04Å; F8-Y98 AromaticContact CE2-CE1 3.74Å; F8-Y98 HydrophobicContact CE2-CE1 3.74Å; F8-Y98 AromaticContact CZ-CE1 3.59Å; F8-Y98 HydrophobicContact CZ-CE1 3.59Å; F8-Y98 AromaticContact CZ-CZ 3.91Å; F8-Y98 VanDerWaalsContact CZ-OH 3.28Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.04Å; M96-Y98 HydrophobicContact CE-CD1 3.31Å; M96-Y98 HydrophobicContact CE-CE1 3.32Å; M96-Y98 HydrophobicContact CE-CG 4.36Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; Y98-Q113 VanDerWaalsContact CB-OE1 3.29Å; Y98-Y158 AromaticContact CD2-CE1 3.74Å; Y98-Y158 HydrophobicContact CD2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CE1 3.76Å; Y98-Y158 HydrophobicContact CE2-CE1 3.76Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å
99G98.7Very high97.7Very high0 Ų047.8 Ų47.80%027%0.272CS..EExtended strand (participates in β ladder)trans156.6-173.118000000113.5M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.53Å; M4-G99 WeakPolarHBondContact O-CA 3.17Å; G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å; G99-Y112 PolarHBondContact N-O 3.4Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.86Å; G99-L159 WeakPolarHBondContact O-CD2 3.41Å
100C98.8Very high97.8Very high0 Ų048.4 Ų48.40%026%0.256CS..EExtended strand (participates in β ladder)trans-135.1145.7-173.850.90000110.7S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.34Å; M4-C100 PolarHBondContact N-O 2.94Å; M4-C100 PolarHBondContact O-N 3.35Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.39Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.21Å; C100-C163 PolarHBondContact SG-O 3.32Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.89Å; C100-V164 HydrophobicContact CB-CG2 4.35Å
101D98.8Very high98Very high31 Ų3147.3 Ų47.317%0.16625%0.245CC..EExtended strand (participates in β ladder)trans-109.4136.9170.5-63.8-4.8000108.8H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.6Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; S3-D101 WeakPolarHBondContact CB-OD1 3.3Å; R5-D101 IonicContact CZ-OD1 3.62Å; R5-D101 IonicContact NE-OD1 3.85Å; R5-D101 PolarHBondContact NE-OD1 3.29Å; R5-D101 VanDerWaalsContact NH2-CG 3.31Å; R5-D101 IonicContact NH2-OD1 2.78Å; R5-D101 PolarHBondContact NH2-OD1 2.88Å; R5-D101 IonicContact NH2-OD2 3.01Å; R5-D101 PolarHBondContact NH2-OD2 2.86Å; R5-D101 VanDerWaalsContact NH2-OD2 3.08Å; D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 2.87Å; D101-R110 PolarHBondContact N-O 2.64Å; D101-R110 PolarHBondContact O-N 3.47Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.42Å; D101-Y112 PolarHBondContact OD2-OH 3.45Å; D101-Y112 VanDerWaalsContact OD2-OH 3.09Å
102V98.6Very high98Very high1 Ų145.3 Ų45.31%0.00623%0.226CC..EExtended strand (participates in β ladder)trans-124.2145.2179.7-60.20000112.3S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.44Å; S1-V102 VanDerWaalsContact CB-O 3.29Å; S1-V102 WeakPolarHBondContact CB-O 3.28Å; H2-V102 HydrophobicContact CB-CG2 4.11Å; H2-V102 PolarHBondContact N-O 2.75Å; H2-V102 PolarHBondContact O-N 3.1Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.31Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.22Å
103G97.6Very high98Very high4 Ų445.3 Ų45.34%0.04123%0.226CC..  trans-7317517400000112.2D105 G106 R107G103-D105 PolarHBondContact O-N 2.93Å; G103-G106 WeakPolarHBondContact O-CA 3.21Å; G103-G106 PolarHBondContact O-N 2.89Å; G103-R107 PolarHBondContact N-O 2.9Å
104P95.5Very high98Very high127 Ų12747.5 Ų47.583%0.82523%0.234SC*.THydrogen-bonded Turntrans-59.1-25.5173.2-23.234.2000113.7G106P104-G106 PolarHBondContact O-N 3.28Å
105D95.7Very high98Very high94 Ų9448 Ų4850%0.50324%0.237SC..THydrogen-bonded Turntrans-80.82.7173.468.9-12.3000113.1G103 R107G103-D105 PolarHBondContact O-N 2.93Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.47Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 2.6Å; D105-R107 IonicContact OD2-NE 3.09Å; D105-R107 IonicContact OD2-NH1 2.85Å
106G94.9Very high98Very high12 Ų1245 Ų4512%0.12423%0.225CC..  trans72.54-178.200000114.2G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.21Å; G103-G106 PolarHBondContact O-N 2.89Å; P104-G106 PolarHBondContact O-N 3.28Å; G106-V164 WeakPolarHBondContact O-CG1 3.33Å; G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 PolarHBondContact O-NE 3.22Å; G106-R168 PolarHBondContact O-NH2 2.86Å
107R97.4Very high98Very high170 Ų17044.9 Ų44.964%0.64222%0.224SC*.  trans-78.4149.1179.4-65.7-173.5-179.6154.4-5.3111.1V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.42Å; V102-R107 WeakPolarHBondContact CB-O 3.31Å; G103-R107 PolarHBondContact N-O 2.9Å; D105-R107 PolarHBondContact O-N 2.82Å; D105-R107 WeakPolarHBondContact OD1-CB 3.47Å; D105-R107 PolarHBondContact OD1-N 2.99Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 WeakPolarHBondContact OD2-CG 3.35Å; D105-R107 IonicContact OD2-CZ 2.6Å; D105-R107 IonicContact OD2-NE 3.09Å; D105-R107 IonicContact OD2-NH1 2.85Å; R107-L109 PolarHBondContact O-N 2.96Å
108L98.4Very high98Very high52 Ų5246.9 Ų46.927%0.27224%0.235SC..EExtended strand (participates in β ladder)trans-58.4124.8175.8-174.871.4000109.9C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.48Å; L108-L129 HydrophobicContact CD2-CD1 4.16Å; L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 3.82Å; L108-V164 HydrophobicContact CG-CG2 4.49Å
109L98.1Very high98Very high116 Ų11648.2 Ų48.261%0.60726%0.258SS*.EExtended strand (participates in β ladder)trans-93.9-44.5167.9-64.5178000110.5D101 R107D101-L109 HydrophobicContact CB-CB 4.49Å; D101-L109 PolarHBondContact O-N 2.87Å; R107-L109 PolarHBondContact O-N 2.96Å
110R98Very high97.9Very high93 Ų9356 Ų5635%0.35129%0.292SS..EExtended strand (participates in β ladder)trans-157.1143.5-176.8-173.6162.7167.615511.5111.6C100 D101 L108 Y112 E127C100-R110 WeakPolarHBondContact CA-O 3.39Å; D101-R110 PolarHBondContact N-O 2.64Å; D101-R110 PolarHBondContact O-N 3.47Å; L108-R110 WeakPolarHBondContact CD1-O 3.48Å; R110-Y112 HydrophobicContact CB-CE2 4.03Å; R110-Y112 VanDerWaalsContact CD-CZ 3.47Å; R110-Y112 WeakPolarHBondContact CD-OH 3.47Å; R110-Y112 HydrophobicContact CG-CD2 4.38Å; R110-Y112 HydrophobicContact CG-CE1 4.19Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 PolarHBondContact NE-OH 2.83Å; R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 3.83Å; R110-E127 IonicContact NE-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 3.96Å; R110-E127 PolarHBondContact NH1-OE1 3.45Å; R110-E127 IonicContact NH1-OE2 3.61Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.11Å; R110-E127 PolarHBondContact NH2-OE1 2.9Å
111G98.5Very high97.9Very high3 Ų362 Ų623%0.03132%0.324CS..EExtended strand (participates in β ladder)trans-111.4154.917000000111.3G99G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.47Å
112Y98.5Very high97.9Very high38 Ų3861.7 Ų61.715%0.14932%0.321CS..EExtended strand (participates in β ladder)trans-134.7140.2-177.9-58.7-94.4000110.3M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.13Å; M97-Y112 HydrophobicContact CE-CG 4.22Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 WeakPolarHBondContact CB-O 3.46Å; G99-Y112 PolarHBondContact N-O 3.4Å; G99-Y112 VanDerWaalsContact N-O 3.09Å; G99-Y112 PolarHBondContact O-N 2.86Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.42Å; D101-Y112 PolarHBondContact OD2-OH 3.45Å; D101-Y112 VanDerWaalsContact OD2-OH 3.09Å; R110-Y112 HydrophobicContact CB-CE2 4.03Å; R110-Y112 VanDerWaalsContact CD-CZ 3.47Å; R110-Y112 WeakPolarHBondContact CD-OH 3.47Å; R110-Y112 HydrophobicContact CG-CD2 4.38Å; R110-Y112 HydrophobicContact CG-CE1 4.19Å; R110-Y112 HydrophobicContact CG-CE2 3.7Å; R110-Y112 PolarHBondContact NE-OH 2.83Å
113Q98.4Very high98Very high16 Ų1661.8 Ų61.88%0.07532%0.321CS..EExtended strand (participates in β ladder)trans-151.6117.2159.1167.569-39.500106.3M96 M97 Y98 L125 W132 L155M96-Q113 PolarHBondContact SD-NE2 2.83Å; M96-Q113 VanDerWaalsContact SD-NE2 3.38Å; M97-Q113 CarbonylContact O-C 3.58Å; M97-Q113 WeakPolarHBondContact O-CA 3.06Å; Y98-Q113 VanDerWaalsContact CB-OE1 3.29Å; Q113-L125 HydrophobicContact CB-CB 4Å; Q113-L125 HydrophobicContact CB-CD2 4.29Å; Q113-L125 WeakPolarHBondContact O-CB 3.32Å; Q113-L125 PolarHBondContact O-N 3.41Å; Q113-W132 HydrophobicContact CG-CH2 4.29Å; Q113-W132 HydrophobicContact CG-CZ3 4.33Å; Q113-L155 HydrophobicContact CB-CD1 4.19Å; Q113-L155 HydrophobicContact CG-CD1 3.8Å; Q113-L155 HydrophobicContact CG-CD2 4.26Å
114Q98.5Very high98Very high80 Ų8063 Ų6337%0.37433%0.331SS..EExtended strand (participates in β ladder)trans-147.7139.8-179.659.8-172.962.100111.2M96 M97 I123 A124M96-Q114 CarbonylContact C-O 3.52Å; M96-Q114 WeakPolarHBondContact CA-O 3.32Å; M97-Q114 HydrophobicContact CB-CG 4.15Å; M97-Q114 VanDerWaalsContact CE-CD 3.47Å; M97-Q114 HydrophobicContact CE-CG 3.86Å; M97-Q114 PolarHBondContact N-O 2.95Å; M97-Q114 PolarHBondContact O-N 2.82Å; Q114-I123 WeakPolarHBondContact CA-O 3.5Å; Q114-A124 HydrophobicContact CB-CB 3.9Å
115D98.6Very high98.2Very high26 Ų2657.7 Ų57.714%0.13930%0.296CS..EExtended strand (participates in β ladder)trans-119.4143.8-176.6-60.426.2000109Q95 Y122 I123Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.27Å; D115-Y122 HydrophobicContact CB-CD1 4.43Å; D115-Y122 WeakPolarHBondContact O-CA 3.14Å; D115-Y122 WeakPolarHBondContact O-CB 3.39Å; D115-Y122 PolarHBondContact O-N 3.13Å; D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 2.78Å; D115-I123 PolarHBondContact O-N 2.94Å
116A98.8Very high98.3Very high17 Ų1755.3 Ų55.314%0.1428%0.283CS..EExtended strand (participates in β ladder)trans-126.9146.6173.300000110.6I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.49Å; Q95-A116 HydrophobicContact CB-CB 4.35Å; Q95-A116 PolarHBondContact N-O 3.31Å; Q95-A116 PolarHBondContact O-N 2.88Å; A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.13Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å
117Y98.8Very high98.5Very high13 Ų1361 Ų615%0.05131%0.306CS..EExtended strand (participates in β ladder)trans-123.4126.8175.8-174.6-115.2000110.1L77 A80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.29Å; A80-Y117 HydrophobicContact CB-CD2 4Å; A80-Y117 HydrophobicContact CB-CE1 4.12Å; A80-Y117 HydrophobicContact CB-CE2 3.5Å; A80-Y117 HydrophobicContact CB-CG 4.49Å; Y84-Y117 AromaticContact CD2-CD1 3.74Å; Y84-Y117 HydrophobicContact CD2-CD1 3.74Å; Y84-Y117 AromaticContact CD2-CE1 3.51Å; Y84-Y117 HydrophobicContact CD2-CE1 3.51Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CE1 3.82Å; Y84-Y117 HydrophobicContact CE2-CG 4.35Å; Y84-Y117 HydrophobicContact CG-CE1 4.32Å; Q86-Y117 PolarHBondContact OE1-OH 3.47Å; H92-Y117 HydrophobicContact CB-CE2 4.01Å; H92-Y117 VanDerWaalsContact CG-OH 3.3Å; H92-Y117 AromaticContact ND1-CZ 3.9Å; H92-Y117 PolarHBondContact ND1-OH 3.21Å; T93-Y117 CarbonylContact O-C 3.57Å; T93-Y117 WeakPolarHBondContact O-CA 3.28Å; T93-Y117 WeakPolarHBondContact O-CD2 3.37Å; I94-Y117 HydrophobicContact CG1-CD2 3.8Å; I94-Y117 HydrophobicContact CG1-CE2 4.29Å; Y117-G119 PolarHBondContact O-N 2.9Å; Y117-K120 PolarHBondContact N-O 3.35Å; Y117-K120 PolarHBondContact O-N 3.07Å
118D98.4Very high98.5Very high62 Ų6256.5 Ų56.533%0.33230%0.295SS..THydrogen-bonded Turntrans48.940.2-175.8-67.5-23.1000113.4H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.47Å; H92-D118 IonicContact CE1-OD2 3.62Å; H92-D118 IonicContact CG-OD1 2.69Å; H92-D118 IonicContact CG-OD2 3Å; H92-D118 IonicContact ND1-OD1 3.64Å; H92-D118 PolarHBondContact ND1-OD1 3.17Å; H92-D118 IonicContact ND1-OD2 3.38Å; H92-D118 PolarHBondContact ND1-OD2 3.16Å; T93-D118 PolarHBondContact N-OD1 3.04Å; T93-D118 PolarHBondContact O-N 3.11Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.77Å
119G97.9Very high98.5Very high58 Ų5854.4 Ų54.460%0.59828%0.284SS*.THydrogen-bonded Turntrans77.79.4177.400000115.2Y117Y117-G119 PolarHBondContact O-N 2.9Å
120K98.6Very high98.5Very high162 Ų16256.3 Ų56.370%0.70428%0.283SS*.EExtended strand (participates in β ladder)trans-115.5144175.3-63.4-180-178.7178.20110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.59Å; A116-K120 WeakPolarHBondContact CA-O 3.13Å; A116-K120 VanDerWaalsContact CB-O 3.25Å; A116-K120 WeakPolarHBondContact CB-O 3.49Å; Y117-K120 PolarHBondContact N-O 3.35Å; Y117-K120 PolarHBondContact O-N 3.07Å; D118-K120 VanDerWaalsContact C-N 3.32Å; D118-K120 PolarHBondContact O-N 2.77Å; K120-Y122 PolarHBondContact O-N 3.33Å
121D98.7Very high98.5Very high128 Ų12853.9 Ų53.968%0.68428%0.28SS*.EExtended strand (participates in β ladder)trans-51.1134.4173.5-66.4-18.5000110.4A135D121-A135 HydrophobicContact CB-CB 4.42Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å
122Y98.8Very high98.5Very high24 Ų2454.3 Ų54.39%0.09428%0.281CS..EExtended strand (participates in β ladder)trans-113.3-62.7179.9-179.5-110.7000110.2Y84 D115 K120 A135 A138 A139 T142Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.05Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.29Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.11Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.29Å; D115-Y122 HydrophobicContact CB-CD1 4.43Å; D115-Y122 WeakPolarHBondContact O-CA 3.14Å; D115-Y122 WeakPolarHBondContact O-CB 3.39Å; D115-Y122 PolarHBondContact O-N 3.13Å; K120-Y122 PolarHBondContact O-N 3.33Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.09Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 2.98Å; Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.17Å; Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.09Å
123I98.8Very high98.5Very high3 Ų356.3 Ų56.32%0.01530%0.297CS..EExtended strand (participates in β ladder)trans-149.3141.9178.1-163.2171.9000110.2Q114 D115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.5Å; D115-I123 HydrophobicContact CB-CG2 4.11Å; D115-I123 PolarHBondContact N-O 2.78Å; D115-I123 PolarHBondContact O-N 2.94Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.15Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; I123-T133 WeakPolarHBondContact CA-O 3.35Å; I123-T142 HydrophobicContact CD1-CG2 4.29Å; I123-Q143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.4Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å
124A98.8Very high98.5Very high30 Ų3056.6 Ų56.625%0.24830%0.302CS..EExtended strand (participates in β ladder)trans-134.4138.9178.600000111.6Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.9Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 3.29Å
125L98.9Very high98.5Very high14 Ų1455.6 Ų55.67%0.07331%0.308CS..EExtended strand (participates in β ladder)trans-71.8125.7168.6-175.267.4000108.2Q113 L129 W132 A152 L155 L159Q113-L125 HydrophobicContact CB-CB 4Å; Q113-L125 HydrophobicContact CB-CD2 4.29Å; Q113-L125 WeakPolarHBondContact O-CB 3.32Å; Q113-L125 PolarHBondContact O-N 3.41Å; L125-L129 HydrophobicContact CD2-CB 4.42Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.08Å; L125-W132 HydrophobicContact CB-CZ3 3.63Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; L125-A152 HydrophobicContact CD1-CB 3.89Å; L125-L155 HydrophobicContact CD2-CB 4.16Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å
126N98.7Very high98.5Very high44 Ų4457 Ų5724%0.23532%0.315CS..  trans-70.1162.9180-67.6-28.7000111.1D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.34Å; N126-L129 PolarHBondContact O-N 2.84Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.35Å; N126-S131 PolarHBondContact N-O 2.99Å; N126-S131 PolarHBondContact ND2-OG 3.44Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 3.21Å
127E98Very high98.5Very high131 Ų13162.3 Ų62.361%0.61234%0.339SS*.THydrogen-bonded Turntrans-58.4-22.2-179-66.9-179-162.400113.7R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.43Å; R110-E127 IonicContact CZ-OE1 3.83Å; R110-E127 IonicContact NE-OE1 3.08Å; R110-E127 IonicContact NH1-OE1 3.96Å; R110-E127 PolarHBondContact NH1-OE1 3.45Å; R110-E127 IonicContact NH1-OE2 3.61Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 3.11Å; R110-E127 PolarHBondContact NH2-OE1 2.9Å; E127-L129 PolarHBondContact O-N 3.11Å
128D97.9Very high98.4Very high77 Ų7762 Ų6241%0.41234%0.339SS..THydrogen-bonded Turntrans-71-8.5174.870.13000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.34Å; D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 2.86Å; D128-R130 PolarHBondContact OD1-N 2.97Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.79Å; D128-S131 PolarHBondContact OD1-OG 2.93Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.46Å; D128-S131 PolarHBondContact OD2-OG 2.87Å
129L98.4Very high98.4Very high8 Ų859.1 Ų59.14%0.04232%0.324CS..SBendtrans53.728.9-175-53.3-178.2000113.6L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.16Å; L125-L129 HydrophobicContact CD2-CB 4.42Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; N126-L129 PolarHBondContact O-N 2.84Å; E127-L129 PolarHBondContact O-N 3.11Å; L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.86Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; L129-L159 HydrophobicContact CD1-CB 4.44Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L129-E160 HydrophobicContact CD1-CG 4.22Å
130R98Very high98.5Very high156 Ų15659.3 Ų59.359%0.58931%0.309SS*.SBendtrans-136.4-32.3-173.4-70.9170-175.7-89.115.3112.9D128 A152D128-R130 WeakPolarHBondContact O-CG 3.36Å; D128-R130 PolarHBondContact O-N 2.86Å; D128-R130 PolarHBondContact OD1-N 2.97Å; R130-A152 WeakPolarHBondContact O-CB 3.33Å
131S98.3Very high98.5Very high41 Ų4154.4 Ų54.429%0.28729%0.29SS..  trans-116.3164.5-177.264.30000111.9N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.35Å; N126-S131 PolarHBondContact N-O 2.99Å; N126-S131 PolarHBondContact ND2-OG 3.44Å; D128-S131 VanDerWaalsContact CG-OG 3.24Å; D128-S131 PolarHBondContact OD1-N 2.79Å; D128-S131 PolarHBondContact OD1-OG 2.93Å; D128-S131 VanDerWaalsContact OD1-OG 3.13Å; D128-S131 WeakPolarHBondContact OD2-CB 3.46Å; D128-S131 PolarHBondContact OD2-OG 2.87Å
132W98.8Very high98.4Very high12 Ų1249 Ų495%0.04526%0.262CS..EExtended strand (participates in β ladder)trans-120.3145.3-176.2-61.395000110.9Q113 I123 A124 L125 Q143 W146 V151 A152 L155Q113-W132 HydrophobicContact CG-CH2 4.29Å; Q113-W132 HydrophobicContact CG-CZ3 4.33Å; I123-W132 HydrophobicContact CD1-CB 4.26Å; I123-W132 HydrophobicContact CD1-CD2 4.36Å; I123-W132 HydrophobicContact CD1-CE3 4.15Å; I123-W132 HydrophobicContact CD1-CG 4.43Å; I123-W132 HydrophobicContact CG1-CB 4.34Å; I123-W132 HydrophobicContact CG1-CE3 3.99Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.49Å; L125-W132 HydrophobicContact CB-CE3 4.03Å; L125-W132 HydrophobicContact CB-CH2 4.08Å; L125-W132 HydrophobicContact CB-CZ3 3.63Å; L125-W132 HydrophobicContact CD1-CD2 4.21Å; L125-W132 HydrophobicContact CD1-CE3 4.29Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.91Å; L125-W132 HydrophobicContact CD1-CZ3 4.18Å; L125-W132 HydrophobicContact CG-CZ3 4.49Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; W132-W146 AromaticContact CD2-CE3 3.99Å; W132-W146 HydrophobicContact CD2-CE3 3.99Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.22Å; W132-W146 HydrophobicContact CH2-CE3 3.22Å; W132-W146 HydrophobicContact CH2-CH2 4.43Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.32Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.48Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W132-A152 HydrophobicContact CZ2-CB 4.2Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.79Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å
133T98.8Very high98.4Very high80 Ų8049.8 Ų49.849%0.49127%0.266SS..EExtended strand (participates in β ladder)trans-107.2116163.7-66.30000108.6I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.35Å; A124-T133 PolarHBondContact N-O 2.92Å; A124-T133 PolarHBondContact O-N 3.29Å; N126-T133 WeakPolarHBondContact OD1-CB 3.46Å; N126-T133 PolarHBondContact OD1-OG1 3.21Å
134A98.7Very high98.4Very high22 Ų2256.7 Ų56.718%0.18229%0.292CS..EExtended strand (participates in β ladder)trans-95.9131.7174.500000110.2A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.76Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.39Å
135A98.6Very high98.4Very high59 Ų5960.7 Ų60.749%0.48830%0.304SS..SBendtrans-74-30-175.500000113.5D121 Y122D121-A135 HydrophobicContact CB-CB 4.42Å; D121-A135 WeakPolarHBondContact O-CB 3.44Å; Y122-A135 WeakPolarHBondContact O-CB 3.3Å; Y122-A135 PolarHBondContact O-N 3.09Å
136D98.3Very high98.4Very high56 Ų5662.7 Ų62.730%0.29931%0.31SS..SBendtrans-151.7-176.9-178.466.828.9000113.2Y84 A138 A139 Q140Y84-D136 WeakPolarHBondContact CE1-OD2 3.35Å; Y84-D136 VanDerWaalsContact OH-CG 3.3Å; Y84-D136 PolarHBondContact OH-OD1 3.44Å; Y84-D136 PolarHBondContact OH-OD2 2.76Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 3.5Å; D136-A138 WeakPolarHBondContact OD1-CA 3.16Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 2.85Å; D136-A139 PolarHBondContact O-N 2.9Å; D136-A139 PolarHBondContact OD1-N 3.01Å; D136-Q140 WeakPolarHBondContact O-CG 3.06Å; D136-Q140 PolarHBondContact O-N 2.61Å
137M97.9Very high98.4Very high128 Ų12865.2 Ų65.263%0.63132%0.321SS*.Hα-helixtrans-63.8-28.7179.9-66.4-58.2-58.500113.6Q140M137-Q140 PolarHBondContact SD-OE1 3.27Å; M137-Q140 VanDerWaalsContact SD-OE1 3.35Å
138A97.8Very high98.4Very high8 Ų863.1 Ų63.17%0.06633%0.326CS..Hα-helixtrans-73.3-42.9176.300000110.5Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.42Å; Y84-A138 HydrophobicContact CD1-CB 4.22Å; Y84-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CE1-CB 3.65Å; Y84-A138 HydrophobicContact CE2-CB 3.92Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; Y122-A138 HydrophobicContact CE2-CB 4.48Å; Y122-A138 PolarHBondContact OH-O 2.98Å; D136-A138 VanDerWaalsContact C-N 3.27Å; D136-A138 PolarHBondContact O-N 3.5Å; D136-A138 WeakPolarHBondContact OD1-CA 3.16Å; D136-A138 VanDerWaalsContact OD1-CB 3.31Å; D136-A138 WeakPolarHBondContact OD1-CB 3.43Å; D136-A138 PolarHBondContact OD1-N 2.85Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 3.17Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.92Å; A138-I141 VanDerWaalsContact O-N 3.14Å
139A98.4Very high98.4Very high0 Ų062.2 Ų62.20%033%0.329CS..Hα-helixtrans-62.6-34.3173.300000112.8Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.83Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 HydrophobicContact CE2-CB 3.69Å; Y122-A139 HydrophobicContact CG-CB 4.26Å; Y122-A139 WeakPolarHBondContact O-CB 3.17Å; A134-A139 HydrophobicContact CB-CB 3.76Å; D136-A139 PolarHBondContact O-N 2.9Å; D136-A139 PolarHBondContact OD1-N 3.01Å; A139-I141 PolarHBondContact O-N 3.23Å; A139-T142 WeakPolarHBondContact O-CA 3.47Å; A139-T142 WeakPolarHBondContact O-CB 3.49Å; A139-T142 PolarHBondContact O-N 3.09Å; A139-Q143 PolarHBondContact O-N 3.17Å
140Q98.6Very high98.4Very high62 Ų6269.2 Ų69.229%0.2936%0.355SS..Hα-helixtrans-60.3-28.9173.9-74.5176.81800113.1A134 D136 M137 A138 T142 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.06Å; D136-Q140 PolarHBondContact O-N 2.61Å; M137-Q140 PolarHBondContact SD-OE1 3.27Å; M137-Q140 VanDerWaalsContact SD-OE1 3.35Å; A138-Q140 VanDerWaalsContact C-N 3.3Å; A138-Q140 PolarHBondContact O-N 3.17Å; Q140-T142 VanDerWaalsContact C-N 3.34Å; Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 2.94Å; Q140-R144 VanDerWaalsContact O-N 3.09Å
141I98.4Very high98.4Very high59 Ų5963.2 Ų63.230%0.30334%0.336SS..Hα-helixtrans-65.9-42.5174.4-56.5170.3000109.8Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.03Å; Y83-I141 HydrophobicContact CE1-CB 4.48Å; Y83-I141 HydrophobicContact CE1-CD1 4.15Å; Y83-I141 HydrophobicContact CE1-CG2 3.92Å; Y83-I141 HydrophobicContact CE2-CB 4.11Å; Y83-I141 HydrophobicContact CE2-CG2 4.15Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.41Å; A138-I141 WeakPolarHBondContact O-CB 3.34Å; A138-I141 PolarHBondContact O-N 2.92Å; A138-I141 VanDerWaalsContact O-N 3.14Å; A139-I141 PolarHBondContact O-N 3.23Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 2.99Å
142T98.4Very high98.5Very high16 Ų1661.7 Ų61.710%0.09833%0.326CS..Hα-helixtrans-66.8-44.3175.4-640000111.4Y122 I123 A139 Q140 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.22Å; Y122-T142 PolarHBondContact OH-OG1 3.09Å; I123-T142 HydrophobicContact CD1-CG2 4.29Å; A139-T142 WeakPolarHBondContact O-CA 3.47Å; A139-T142 WeakPolarHBondContact O-CB 3.49Å; A139-T142 PolarHBondContact O-N 3.09Å; Q140-T142 VanDerWaalsContact C-N 3.34Å; T142-R144 PolarHBondContact O-N 3.31Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 3.47Å; T142-K145 VanDerWaalsContact O-N 3.09Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.45Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CZ2 4.07Å; T142-W146 PolarHBondContact O-N 3.05Å
143Q98.7Very high98.4Very high39 Ų3966.4 Ų66.418%0.18235%0.348CS..Hα-helixtrans-51.5-52.2174.9177.2175.38.600111.7I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.87Å; W132-Q143 HydrophobicContact CB-CG 4.04Å; W132-Q143 PolarHBondContact O-NE2 3.01Å; A134-Q143 HydrophobicContact CB-CB 4.39Å; A139-Q143 PolarHBondContact O-N 3.17Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.89Å; Q143-W146 PolarHBondContact O-N 3.39Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.28Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 2.83Å; Q143-E147 WeakPolarHBondContact O-CB 3.22Å; Q143-E147 WeakPolarHBondContact O-CG 3.18Å; Q143-E147 PolarHBondContact O-N 3.05Å
144R98.7Very high98.4Very high149 Ų14969.1 Ų69.156%0.56236%0.355SS*.Hα-helixtrans-59.5-38.8179.6-69.3171-165.9154.38.6112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.37Å; Q140-R144 PolarHBondContact O-N 2.94Å; Q140-R144 VanDerWaalsContact O-N 3.09Å; T142-R144 PolarHBondContact O-N 3.31Å; R144-A148 WeakPolarHBondContact O-CB 3.38Å; R144-A148 PolarHBondContact O-N 2.82Å
145K98.3Very high98.3Very high113 Ų11369.3 Ų69.349%0.49135%0.353SS..Hα-helixtrans-65.7-44.4176.1-71.8176.3174.7-176.80111.2Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.45Å; I141-K145 WeakPolarHBondContact O-CG 3.37Å; I141-K145 PolarHBondContact O-N 2.99Å; T142-K145 WeakPolarHBondContact O-CB 3.48Å; T142-K145 PolarHBondContact O-N 3.47Å; T142-K145 VanDerWaalsContact O-N 3.09Å; Q143-K145 VanDerWaalsContact C-N 3.29Å; Q143-K145 PolarHBondContact O-N 2.89Å; K145-A148 PolarHBondContact O-N 3.35Å; K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.09Å
146W98.4Very high98.3Very high56 Ų5669.8 Ų69.821%0.21234%0.342CS..Hα-helixtrans-69.9-36.3-178.7-76.212000112.6I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.11Å; I123-W146 HydrophobicContact CD1-CZ3 4.4Å; I123-W146 HydrophobicContact CG2-CH2 4.1Å; I123-W146 HydrophobicContact CG2-CZ3 3.79Å; W132-W146 AromaticContact CD2-CE3 3.99Å; W132-W146 HydrophobicContact CD2-CE3 3.99Å; W132-W146 AromaticContact CE2-CE3 3.78Å; W132-W146 AromaticContact CE3-CE3 3.83Å; W132-W146 HydrophobicContact CE3-CE3 3.83Å; W132-W146 AromaticContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CE3-CZ3 3.94Å; W132-W146 HydrophobicContact CH2-CD2 4.4Å; W132-W146 AromaticContact CH2-CE3 3.22Å; W132-W146 HydrophobicContact CH2-CE3 3.22Å; W132-W146 HydrophobicContact CH2-CH2 4.43Å; W132-W146 AromaticContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CH2-CZ3 3.25Å; W132-W146 HydrophobicContact CZ2-CD2 4.32Å; W132-W146 AromaticContact CZ2-CE3 3.4Å; W132-W146 HydrophobicContact CZ2-CE3 3.4Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.4Å; W132-W146 AromaticContact CZ2-CZ3 3.96Å; W132-W146 HydrophobicContact CZ2-CZ3 3.96Å; W132-W146 AromaticContact CZ3-CE3 3.48Å; W132-W146 HydrophobicContact CZ3-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ3-CE3 3.48Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; T142-W146 HydrophobicContact CG2-CD2 3.91Å; T142-W146 HydrophobicContact CG2-CE3 4.45Å; T142-W146 HydrophobicContact CG2-CG 4.2Å; T142-W146 HydrophobicContact CG2-CZ2 4.07Å; T142-W146 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.39Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.12Å; W146-R150 PolarHBondContact O-N 2.94Å; W146-V151 HydrophobicContact CB-CB 3.99Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CE3-CG1 4.48Å; W146-V151 HydrophobicContact CG-CB 4.13Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.99Å
147E98.6Very high98.4Very high97 Ų9770.1 Ų70.145%0.45335%0.353SS..Hα-helixtrans-64.3-48.4171.6-73.5170.6173.700111.2Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.28Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.41Å; Q143-E147 PolarHBondContact NE2-OE1 2.83Å; Q143-E147 WeakPolarHBondContact O-CB 3.22Å; Q143-E147 WeakPolarHBondContact O-CG 3.18Å; Q143-E147 PolarHBondContact O-N 3.05Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.3Å; E147-R150 PolarHBondContact O-N 2.95Å
148A98.5Very high98.4Very high88 Ų8866.9 Ų66.973%0.72733%0.334SS*.Hα-helixtrans-60.7-35.7177.500000112.6R144 K145R144-A148 WeakPolarHBondContact O-CB 3.38Å; R144-A148 PolarHBondContact O-N 2.82Å; K145-A148 PolarHBondContact O-N 3.35Å
149A98.3Very high98.4Very high58 Ų5866.5 Ų66.548%0.47933%0.331SS..THydrogen-bonded Turntrans-88.11.1177.200000114.1K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.45Å; K145-A149 PolarHBondContact O-N 3.09Å; W146-A149 CarbonylContact O-C 3.6Å; W146-A149 PolarHBondContact O-N 3.12Å; E147-A149 VanDerWaalsContact C-N 3.25Å; E147-A149 PolarHBondContact O-N 3.3Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.44Å
150R98.2Very high98.4Very high154 Ų15470.9 Ų70.958%0.58135%0.352SS*.THydrogen-bonded Turntrans52.339.3-178.3-58.1-179.6171.7-143.45.8114.1W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.94Å; E147-R150 PolarHBondContact O-N 2.95Å; R150-A152 PolarHBondContact O-N 3.27Å; R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact CZ-OE1 3.91Å; R150-E153 IonicContact NE-OE1 2.64Å; R150-E153 IonicContact NH1-OE1 3.64Å; R150-E153 PolarHBondContact NH1-OE1 3.07Å; R150-E153 VanDerWaalsContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 3.49Å; R150-E153 PolarHBondContact O-N 2.9Å; R150-E153 VanDerWaalsContact O-N 3.1Å
151V98.5Very high98.4Very high30 Ų3068.9 Ų68.918%0.18235%0.348CS..Hα-helixtrans-58.9-35.5-177.3176.40000111.9W132 W146 A149 E153 Q154 L155W132-V151 HydrophobicContact CH2-CG1 4.49Å; W132-V151 HydrophobicContact CZ2-CB 4.3Å; W132-V151 HydrophobicContact CZ2-CG1 4.08Å; W146-V151 HydrophobicContact CB-CB 3.99Å; W146-V151 HydrophobicContact CB-CG2 3.92Å; W146-V151 HydrophobicContact CD2-CB 4.48Å; W146-V151 HydrophobicContact CD2-CG1 4.27Å; W146-V151 HydrophobicContact CE3-CG1 4.48Å; W146-V151 HydrophobicContact CG-CB 4.13Å; W146-V151 HydrophobicContact CG-CG1 4.4Å; W146-V151 HydrophobicContact CG-CG2 3.88Å; W146-V151 PolarHBondContact O-N 2.99Å; A149-V151 VanDerWaalsContact C-N 3.26Å; A149-V151 HydrophobicContact CB-CG2 4.03Å; A149-V151 PolarHBondContact O-N 3.44Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.35Å; V151-Q154 PolarHBondContact O-N 3.38Å; V151-L155 HydrophobicContact CG1-CD1 3.85Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.15Å; V151-L155 VanDerWaalsContact O-N 3.09Å
152A98.6Very high98.4Very high9 Ų968.8 Ų68.87%0.07435%0.35CS..Hα-helixtrans-59.8-35.6177.900000113L125 R130 W132 R150 Q154 L155 R156L125-A152 HydrophobicContact CD1-CB 3.89Å; R130-A152 WeakPolarHBondContact O-CB 3.33Å; W132-A152 HydrophobicContact CZ2-CB 4.2Å; R150-A152 PolarHBondContact O-N 3.27Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.29Å; A152-L155 PolarHBondContact O-N 3.35Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.14Å
153E98.3Very high98.4Very high111 Ų11168 Ų6852%0.51935%0.345SS..Hα-helixtrans-65.3-38.5178.4-64.9177.8-169.200111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.31Å; R150-E153 IonicContact CZ-OE1 3.91Å; R150-E153 IonicContact NE-OE1 2.64Å; R150-E153 IonicContact NH1-OE1 3.64Å; R150-E153 PolarHBondContact NH1-OE1 3.07Å; R150-E153 VanDerWaalsContact NH1-OE1 3.11Å; R150-E153 IonicContact NH1-OE2 3.49Å; R150-E153 PolarHBondContact O-N 2.9Å; R150-E153 VanDerWaalsContact O-N 3.1Å; V151-E153 VanDerWaalsContact C-N 3.28Å; V151-E153 PolarHBondContact O-N 3.35Å; E153-A157 PolarHBondContact O-N 2.8Å; E153-A157 VanDerWaalsContact O-N 3.09Å
154Q97.6Very high98.4Very high137 Ų13766.5 Ų66.564%0.6434%0.339SS*.Hα-helixtrans-69.2-45.4178-59.5179.120.700111.5V151 A152 R156 A157 Y158V151-Q154 PolarHBondContact O-N 3.38Å; A152-Q154 VanDerWaalsContact C-N 3.34Å; A152-Q154 PolarHBondContact O-N 3.29Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.03Å; Q154-A157 PolarHBondContact O-N 3.27Å; Q154-Y158 PolarHBondContact O-N 2.89Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å
155L98.3Very high98.4Very high27 Ų2765.4 Ų65.414%0.14134%0.34CS..Hα-helixtrans-63.3-42177.1-71.3167.7000111.4Q113 L125 W132 V151 A152 A157 Y158 L159Q113-L155 HydrophobicContact CB-CD1 4.19Å; Q113-L155 HydrophobicContact CG-CD1 3.8Å; Q113-L155 HydrophobicContact CG-CD2 4.26Å; L125-L155 HydrophobicContact CD2-CB 4.16Å; L125-L155 HydrophobicContact CD2-CD1 4.37Å; W132-L155 HydrophobicContact CH2-CD1 3.35Å; W132-L155 HydrophobicContact CZ2-CD1 3.79Å; W132-L155 HydrophobicContact CZ3-CD1 4.48Å; V151-L155 HydrophobicContact CG1-CD1 3.85Å; V151-L155 HydrophobicContact CG1-CG 4.3Å; V151-L155 PolarHBondContact O-N 3.15Å; V151-L155 VanDerWaalsContact O-N 3.09Å; A152-L155 PolarHBondContact O-N 3.35Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.2Å; L155-Y158 PolarHBondContact O-N 2.8Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.14Å
156R98.5Very high98.4Very high68 Ų6863.9 Ų63.926%0.25733%0.331SS..Hα-helixtrans-59.6-44.7175.5-175.6172.1179.3-127-12.2111.9L129 A152 Q154 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.07Å; L129-R156 HydrophobicContact CB-CG 3.86Å; L129-R156 HydrophobicContact CD1-CG 4.2Å; A152-R156 WeakPolarHBondContact O-CB 3.34Å; A152-R156 PolarHBondContact O-N 3.14Å; Q154-R156 VanDerWaalsContact C-N 3.34Å; Q154-R156 PolarHBondContact O-N 3.03Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.23Å; R156-L159 PolarHBondContact O-N 2.95Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.44Å; R156-E160 VanDerWaalsContact CZ-OE1 3.23Å; R156-E160 IonicContact CZ-OE2 3.66Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.26Å; R156-E160 PolarHBondContact NE-OE1 2.87Å; R156-E160 IonicContact NE-OE2 2.82Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.76Å; R156-E160 PolarHBondContact NH2-OE1 2.87Å; R156-E160 IonicContact NH2-OE2 3.83Å; R156-E160 PolarHBondContact NH2-OE2 2.88Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 WeakPolarHBondContact O-CG 3.35Å; R156-E160 PolarHBondContact O-N 3.29Å
157A98.6Very high98.4Very high64 Ų6461.2 Ų61.253%0.52932%0.321SS..Hα-helixtrans-60.3-40.9176.600000112.2E153 Q154 L155 G161E153-A157 PolarHBondContact O-N 2.8Å; E153-A157 VanDerWaalsContact O-N 3.09Å; Q154-A157 PolarHBondContact O-N 3.27Å; L155-A157 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.2Å; A157-G161 PolarHBondContact O-N 2.78Å; A157-G161 VanDerWaalsContact O-N 3.09Å
158Y98.4Very high98.4Very high59 Ų5962.1 Ų62.123%0.23132%0.32CS..Iπ-helixtrans-65.7-48.3174.2171.3-94.7000112.2Y98 Q154 L155 R156 G161 T162 C163Y98-Y158 AromaticContact CD2-CE1 3.74Å; Y98-Y158 HydrophobicContact CD2-CE1 3.74Å; Y98-Y158 AromaticContact CE2-CE1 3.76Å; Y98-Y158 HydrophobicContact CE2-CE1 3.76Å; Y98-Y158 AromaticContact CE2-CZ 3.89Å; Q154-Y158 PolarHBondContact O-N 2.89Å; Q154-Y158 VanDerWaalsContact O-N 3.09Å; L155-Y158 PolarHBondContact O-N 2.8Å; R156-Y158 VanDerWaalsContact C-N 3.31Å; R156-Y158 PolarHBondContact O-N 3.23Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.87Å; Y158-T162 HydrophobicContact CD2-CG2 3.84Å; Y158-T162 HydrophobicContact CE2-CG2 3.68Å; Y158-T162 PolarHBondContact O-N 2.88Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.77Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 3.09Å
159L98.7Very high98.4Very high1 Ų163.4 Ų63.41%0.00531%0.306CS..Iπ-helixtrans-69.3-38-174.5-70.2171.3000112.7G99 L125 L129 L155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.41Å; L125-L159 HydrophobicContact CD2-CD1 3.93Å; L129-L159 HydrophobicContact CD1-CB 4.44Å; L129-L159 HydrophobicContact CD2-CD1 3.92Å; L155-L159 WeakPolarHBondContact O-CB 3.43Å; L155-L159 WeakPolarHBondContact O-CG 3.33Å; L155-L159 PolarHBondContact O-N 3.14Å; R156-L159 PolarHBondContact O-N 2.95Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å
160E98.4Very high98.4Very high91 Ų9160.8 Ų60.843%0.42528%0.284SS..Iπ-helixtrans-80.1-25.5176.6-68.9-178.9166.800113L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.41Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.22Å; R156-E160 HydrophobicContact CG-CG 4.1Å; R156-E160 IonicContact CZ-OE1 3.44Å; R156-E160 VanDerWaalsContact CZ-OE1 3.23Å; R156-E160 IonicContact CZ-OE2 3.66Å; R156-E160 VanDerWaalsContact NE-CD 3.34Å; R156-E160 IonicContact NE-OE1 3.26Å; R156-E160 PolarHBondContact NE-OE1 2.87Å; R156-E160 IonicContact NE-OE2 2.82Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.76Å; R156-E160 PolarHBondContact NH2-OE1 2.87Å; R156-E160 IonicContact NH2-OE2 3.83Å; R156-E160 PolarHBondContact NH2-OE2 2.88Å; R156-E160 WeakPolarHBondContact O-CB 3.46Å; R156-E160 WeakPolarHBondContact O-CG 3.35Å; R156-E160 PolarHBondContact O-N 3.29Å
161G98.4Very high98.4Very high20 Ų2054.1 Ų54.121%0.20626%0.26CS..Iπ-helixtrans-108.3-93.8-177.900000112.5A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 2.78Å; A157-G161 VanDerWaalsContact O-N 3.09Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.87Å; G161-C163 VanDerWaalsContact C-N 3.31Å; G161-C163 PolarHBondContact O-N 2.88Å; G161-C163 VanDerWaalsContact O-N 3.17Å; G161-V164 PolarHBondContact O-N 2.93Å; G161-E165 WeakPolarHBondContact O-CG 3.42Å; G161-E165 PolarHBondContact O-N 2.81Å
162T98.4Very high98.4Very high58 Ų5858.5 Ų58.536%0.35628%0.278SS..Iπ-helixtrans-48.7-46.6-171.6-55.50000113.4Y158 V164 E165 W166Y158-T162 HydrophobicContact CD2-CG2 3.84Å; Y158-T162 HydrophobicContact CE2-CG2 3.68Å; Y158-T162 PolarHBondContact O-N 2.88Å; Y158-T162 VanDerWaalsContact O-N 3.11Å; T162-V164 PolarHBondContact O-N 2.74Å; T162-E165 PolarHBondContact O-N 3.01Å; T162-W166 WeakPolarHBondContact O-CB 3.03Å; T162-W166 PolarHBondContact O-N 3.37Å
163C98.7Very high98.4Very high0 Ų060.4 Ų60.40%029%0.287CS..Hα-helixtrans-59.7-48.6-179.4-171.90000111.8M4 C100 Y158 G161 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 2.97Å; M4-C163 VanDerWaalsContact CE-SG 3.52Å; C100-C163 HydrophobicContact CB-CB 3.91Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 3.08Å; C100-C163 WeakPolarHBondContact SG-CB 3.21Å; C100-C163 PolarHBondContact SG-O 3.32Å; C100-C163 CovalentContact SG-SG 2.04Å; C100-C163 PolarHBondContact SG-SG 2.89Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.77Å; Y158-C163 WeakPolarHBondContact O-CB 3.39Å; Y158-C163 PolarHBondContact O-N 3.09Å; G161-C163 VanDerWaalsContact C-N 3.31Å; G161-C163 PolarHBondContact O-N 2.88Å; G161-C163 VanDerWaalsContact O-N 3.17Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.41Å; C163-L167 PolarHBondContact O-N 2.85Å
164V98.8Very high98.3Very high6 Ų655.3 Ų55.34%0.03627%0.265CS..Hα-helixtrans-67.5-41.2-179.1173.10000111.2C100 V102 G106 L108 L159 G161 T162 R168C100-V164 HydrophobicContact CB-CG2 4.35Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 4.02Å; V102-V164 HydrophobicContact CG1-CG2 3.99Å; G106-V164 WeakPolarHBondContact O-CG1 3.33Å; L108-V164 HydrophobicContact CB-CG2 4.03Å; L108-V164 HydrophobicContact CD1-CG2 3.82Å; L108-V164 HydrophobicContact CG-CG2 4.49Å; L159-V164 WeakPolarHBondContact O-CG2 3.42Å; G161-V164 PolarHBondContact O-N 2.93Å; T162-V164 PolarHBondContact O-N 2.74Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.14Å
165E98.6Very high98.2Very high127 Ų12753.9 Ų53.959%0.59326%0.256SS*.Hα-helixtrans-62.3-47.3178.4-71.3175.1174.700111.8G161 T162 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.42Å; G161-E165 PolarHBondContact O-N 2.81Å; T162-E165 PolarHBondContact O-N 3.01Å; E165-R168 PolarHBondContact O-N 2.81Å; E165-R169 PolarHBondContact O-N 2.88Å; E165-R169 VanDerWaalsContact O-N 3.08Å
166W98.6Very high98Very high80 Ų8061.2 Ų61.230%0.30329%0.29SS..Hα-helixtrans-67.7-41.9177.4-81.9105.8000112.5M4 Y58 T162 R168 R169 Y170M4-W166 HydrophobicContact CE-CB 4.13Å; M4-W166 HydrophobicContact SD-CB 4.47Å; Y58-W166 AromaticContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CH2 3.5Å; Y58-W166 VanDerWaalsContact CD2-CH2 3.5Å; Y58-W166 HydrophobicContact CD2-CZ2 4.06Å; Y58-W166 AromaticContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CD2-CZ3 3.93Å; Y58-W166 HydrophobicContact CE2-CE3 4.4Å; Y58-W166 AromaticContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CH2 3.87Å; Y58-W166 HydrophobicContact CE2-CZ2 4.34Å; Y58-W166 AromaticContact CE2-CZ3 3.9Å; Y58-W166 HydrophobicContact CE2-CZ3 3.9Å; T162-W166 WeakPolarHBondContact O-CB 3.03Å; T162-W166 PolarHBondContact O-N 3.37Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.29Å; W166-R169 WeakPolarHBondContact O-CB 3.36Å; W166-R169 PolarHBondContact O-N 2.63Å; W166-R169 VanDerWaalsContact O-N 3.14Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.39Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.25Å; W166-Y170 PolarHBondContact O-N 2.85Å
167L98.8Very high97.8Very high0 Ų060 Ų600%029%0.29CS..Hα-helixtrans-57.8-45.3175.6174.353.1000111.1H2 M4 V27 V102 C163 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.38Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4Å; M4-L167 HydrophobicContact CB-CD2 4.08Å; M4-L167 HydrophobicContact CB-CG 4.24Å; M4-L167 HydrophobicContact CE-CB 4.44Å; M4-L167 HydrophobicContact SD-CB 4.43Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.2Å; V102-L167 HydrophobicContact CB-CD2 4.35Å; V102-L167 HydrophobicContact CG1-CD2 3.94Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.22Å; C163-L167 VanDerWaalsContact O-CB 3.31Å; C163-L167 WeakPolarHBondContact O-CB 3.41Å; C163-L167 PolarHBondContact O-N 2.85Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.17Å; L167-Y170 PolarHBondContact O-N 3.23Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.4Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.3Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.16Å; L167-L171 PolarHBondContact O-N 3.08Å
168R98.4Very high97.6Very high117 Ų11757.1 Ų57.144%0.44227%0.266SS..Hα-helixtrans-60.3-43.4175.5-72.5171.1-177.1-179.33.2112.3G106 V164 E165 W166 Y170 L171 E172G106-R168 VanDerWaalsContact C-NH2 3.27Å; G106-R168 PolarHBondContact O-NE 3.22Å; G106-R168 PolarHBondContact O-NH2 2.86Å; V164-R168 VanDerWaalsContact O-CG 3.29Å; V164-R168 WeakPolarHBondContact O-CG 3.44Å; V164-R168 PolarHBondContact O-N 3.14Å; E165-R168 PolarHBondContact O-N 2.81Å; W166-R168 VanDerWaalsContact C-N 3.32Å; W166-R168 PolarHBondContact O-N 3.29Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; R168-L171 PolarHBondContact O-N 3.01Å; R168-E172 PolarHBondContact O-N 2.97Å; R168-E172 VanDerWaalsContact O-N 3.08Å
169R98.3Very high97.4Very high115 Ų11558.5 Ų58.543%0.43427%0.274SS..Hα-helixtrans-60.4-45176176.6178.7172.997.9-6.7111.2E54 E165 W166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.32Å; E54-R169 IonicContact OE1-CZ 3.75Å; E54-R169 IonicContact OE1-NE 3.27Å; E54-R169 PolarHBondContact OE1-NE 3.05Å; E54-R169 IonicContact OE1-NH2 3.23Å; E54-R169 PolarHBondContact OE1-NH2 3.46Å; E54-R169 IonicContact OE2-CZ 3.7Å; E54-R169 IonicContact OE2-NE 3.52Å; E54-R169 IonicContact OE2-NH2 3.38Å; E54-R169 PolarHBondContact OE2-NH2 3.16Å; E165-R169 PolarHBondContact O-N 2.88Å; E165-R169 VanDerWaalsContact O-N 3.08Å; W166-R169 WeakPolarHBondContact O-CB 3.36Å; W166-R169 PolarHBondContact O-N 2.63Å; W166-R169 VanDerWaalsContact O-N 3.14Å; L167-R169 VanDerWaalsContact C-N 3.35Å; L167-R169 PolarHBondContact O-N 3.17Å; R169-E172 PolarHBondContact O-N 3.2Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 3.47Å; R169-N173 PolarHBondContact O-ND2 3.12Å; R169-N173 PolarHBondContact O-OD1 3.43Å
170Y98.5Very high97.2Very high2 Ų262.1 Ų62.11%0.00829%0.288CS..Hα-helixtrans-65.6-40.3178.6-61.3-25.5000112.4M4 V27 F32 W50 I51 Y58 W166 L167 R168 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 3.94Å; V27-Y170 HydrophobicContact CG2-CG 4.5Å; F32-Y170 HydrophobicContact CD2-CE2 4.46Å; F32-Y170 HydrophobicContact CE2-CD2 4.36Å; F32-Y170 AromaticContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CE2-CE2 3.7Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.84Å; F32-Y170 HydrophobicContact CZ-CE2 3.84Å; W50-Y170 HydrophobicContact CE3-CD1 4.3Å; W50-Y170 HydrophobicContact CE3-CG 4.45Å; W50-Y170 HydrophobicContact CH2-CD2 4.34Å; W50-Y170 HydrophobicContact CH2-CG 4.06Å; W50-Y170 AromaticContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD1 3.63Å; W50-Y170 HydrophobicContact CZ3-CD2 4.16Å; W50-Y170 HydrophobicContact CZ3-CE1 4.34Å; W50-Y170 AromaticContact CZ3-CG 3.53Å; W50-Y170 HydrophobicContact CZ3-CG 3.53Å; I51-Y170 HydrophobicContact CD1-CD1 3.89Å; I51-Y170 HydrophobicContact CD1-CE1 3.27Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.25Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.15Å; Y58-Y170 PolarHBondContact OH-OH 3.48Å; W166-Y170 HydrophobicContact CB-CE2 4.08Å; W166-Y170 HydrophobicContact CD2-CE1 4.48Å; W166-Y170 HydrophobicContact CE3-CD1 4.32Å; W166-Y170 AromaticContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE1 3.39Å; W166-Y170 HydrophobicContact CE3-CE2 4.39Å; W166-Y170 AromaticContact CE3-CZ 3.42Å; W166-Y170 VanDerWaalsContact CE3-CZ 3.42Å; W166-Y170 AromaticContact CZ3-CE1 3.81Å; W166-Y170 HydrophobicContact CZ3-CE1 3.81Å; W166-Y170 WeakPolarHBondContact O-CD2 3.25Å; W166-Y170 PolarHBondContact O-N 2.85Å; L167-Y170 PolarHBondContact O-N 3.23Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; Y170-E172 VanDerWaalsContact C-N 3.27Å; Y170-E172 PolarHBondContact O-N 3.37Å; Y170-N173 PolarHBondContact O-N 3.5Å; Y170-G174 WeakPolarHBondContact O-CA 3.37Å; Y170-G174 PolarHBondContact O-N 3.02Å; Y170-L178 WeakPolarHBondContact O-CD1 3.33Å
171L98.3Very high97Very high14 Ų1460.7 Ų60.77%0.07329%0.285CS..Hα-helixtrans-62.8-33.5175.4-71169.3000112.8H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.69Å; H2-L171 HydrophobicContact CB-CD2 3.93Å; H2-L171 HydrophobicContact CB-CG 4.38Å; H2-L171 VanDerWaalsContact CG-CD2 3.45Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.28Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.89Å; L167-L171 HydrophobicContact CD1-CD2 4.4Å; L167-L171 HydrophobicContact CD1-CG 3.88Å; L167-L171 HydrophobicContact CG-CD1 4.01Å; L167-L171 HydrophobicContact CG-CG 4.45Å; L167-L171 WeakPolarHBondContact O-CB 3.3Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.16Å; L167-L171 PolarHBondContact O-N 3.08Å; R168-L171 PolarHBondContact O-N 3.01Å; L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.5Å; L171-K175 PolarHBondContact O-N 2.98Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.42Å; L171-Q179 PolarHBondContact O-NE2 3.02Å
172E97.9Very high97Very high122 Ų12262.3 Ų62.357%0.5729%0.289SS*.Hα-helixtrans-74.5-48.6174-172.259.6-153.100111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.97Å; R168-E172 VanDerWaalsContact O-N 3.08Å; R169-E172 PolarHBondContact O-N 3.2Å; Y170-E172 VanDerWaalsContact C-N 3.27Å; Y170-E172 PolarHBondContact O-N 3.37Å; E172-G174 VanDerWaalsContact C-N 3.34Å; E172-G174 PolarHBondContact O-N 2.85Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 2.84Å
173N97.8Very high97Very high50 Ų5061.6 Ų61.627%0.26729%0.29SS..Hα-helixtrans-60.7-41.5-179.9-68.9-10.3000112.7W50 Q53 E54 R169 Y170W50-N173 HydrophobicContact CB-CB 4.45Å; Q53-N173 VanDerWaalsContact NE2-CB 3.28Å; Q53-N173 PolarHBondContact NE2-ND2 2.88Å; Q53-N173 PolarHBondContact NE2-OD1 3.42Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.13Å; E54-N173 PolarHBondContact OE1-ND2 3.25Å; R169-N173 WeakPolarHBondContact O-CB 3.41Å; R169-N173 PolarHBondContact O-N 3.47Å; R169-N173 PolarHBondContact O-ND2 3.12Å; R169-N173 PolarHBondContact O-OD1 3.43Å; Y170-N173 PolarHBondContact O-N 3.5Å
174G97.2Very high97Very high4 Ų462 Ų624%0.04129%0.292CS..THydrogen-bonded Turntrans-102.119.5-176.400000113.7Y170 E172 E176 T177 L178Y170-G174 WeakPolarHBondContact O-CA 3.37Å; Y170-G174 PolarHBondContact O-N 3.02Å; E172-G174 VanDerWaalsContact C-N 3.34Å; E172-G174 PolarHBondContact O-N 2.85Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.26Å; G174-E176 VanDerWaalsContact O-N 3.14Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.83Å; G174-L178 WeakPolarHBondContact O-CB 3.42Å; G174-L178 PolarHBondContact O-N 2.97Å
175K95.9Very high97Very high107 Ų10768.6 Ų68.647%0.46532%0.32SS..Hα-helixtrans-50-42-171.2-179.5171.1-175.8176.20114.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.25Å; L171-K175 WeakPolarHBondContact O-CA 3.43Å; L171-K175 WeakPolarHBondContact O-CB 3.5Å; L171-K175 PolarHBondContact O-N 2.98Å; E172-K175 WeakPolarHBondContact O-CB 3.37Å; E172-K175 PolarHBondContact O-N 2.84Å; K175-T177 PolarHBondContact O-N 3.04Å; K175-Q179 HydrophobicContact CG-CB 4.42Å; K175-Q179 HydrophobicContact CG-CG 4.37Å; K175-Q179 WeakPolarHBondContact O-CB 3.27Å; K175-Q179 PolarHBondContact O-N 3.15Å; K175-Q179 VanDerWaalsContact O-N 3.17Å
176E93.4Very high96.9Very high181 Ų18164.2 Ų64.285%0.84630%0.302SS*.Hα-helixtrans-63.2-25.3179.4-63-174.9168.400113.4G174G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.26Å; G174-E176 VanDerWaalsContact O-N 3.14Å
177T93.3Very high96.8Very high43 Ų4364.2 Ų64.226%0.26431%0.305SS..Hα-helixtrans-106.6-39.2-178.552.60000113.7G174 K175 R180G174-T177 CarbonylContact O-C 3.58Å; G174-T177 PolarHBondContact O-N 2.97Å; G174-T177 PolarHBondContact O-OG1 2.83Å; K175-T177 PolarHBondContact O-N 3.04Å; T177-R180 WeakPolarHBondContact O-CG 3.37Å
178L94.9Very high96.8Very high3 Ų365.7 Ų65.72%0.01631%0.313CS..Hα-helixtrans-89.5-23.8-172-62.6173.5000112.9V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.29Å; V27-L178 HydrophobicContact CB-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.04Å; V27-L178 HydrophobicContact CG1-CG 4.48Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.35Å; W50-L178 HydrophobicContact CZ2-CD1 3.79Å; W50-L178 HydrophobicContact CZ2-CD2 4.1Å; W50-L178 HydrophobicContact CZ2-CG 4.38Å; Y170-L178 WeakPolarHBondContact O-CD1 3.33Å; L171-L178 HydrophobicContact CD2-CB 4.1Å; L171-L178 HydrophobicContact CD2-CD1 4.42Å; G174-L178 WeakPolarHBondContact O-CB 3.42Å; G174-L178 PolarHBondContact O-N 2.97Å
179Q93.7Very high96.7Very high87 Ų8761.7 Ų61.741%0.40730%0.302SS..SBendtrans-105.313.4175.2-55.9-178.42900111.6L171 K175L171-Q179 PolarHBondContact O-NE2 3.02Å; K175-Q179 HydrophobicContact CG-CB 4.42Å; K175-Q179 HydrophobicContact CG-CG 4.37Å; K175-Q179 WeakPolarHBondContact O-CB 3.27Å; K175-Q179 PolarHBondContact O-N 3.15Å; K175-Q179 VanDerWaalsContact O-N 3.17Å
180R94.2Very high96.6Very high77 Ų7759.1 Ų59.129%0.29129%0.294SS..  trans-82.9150171.690.8-176.6-179.5-136.9-8.8109.1T177 D182 Y208T177-R180 WeakPolarHBondContact O-CG 3.37Å; R180-D182 WeakPolarHBondContact CD-OD2 3.45Å; R180-D182 IonicContact CZ-OD2 2.77Å; R180-D182 IonicContact NE-OD2 3.07Å; R180-D182 PolarHBondContact NE-OD2 2.91Å; R180-D182 IonicContact NH2-OD2 2.8Å; R180-Y208 HydrophobicContact CG-CD1 4.15Å; R180-Y208 WeakPolarHBondContact O-CD1 3.23Å
181T95.8Very high96.5Very high61 Ų6163.1 Ų63.137%0.37431%0.313SS..  trans-131.5117.7169.8-51.10000108.3Y208 E263T181-Y208 WeakPolarHBondContact CA-O 3.43Å; T181-Y208 WeakPolarHBondContact CG2-O 3.43Å; T181-E263 HydrophobicContact CG2-CB 4.42Å; T181-E263 HydrophobicContact CG2-CG 3.59Å; T181-E263 WeakPolarHBondContact CG2-OE1 3.24Å; T181-E263 PolarHBondContact OG1-OE1 2.82Å
182D97.5Very high96.2Very high54 Ų5466.2 Ų66.229%0.28934%0.341SS..BIsolated β-bridgetrans-100.2113.3-178.9-61.7-43.6000108.6R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.45Å; R180-D182 IonicContact CZ-OD2 2.77Å; R180-D182 IonicContact NE-OD2 3.07Å; R180-D182 PolarHBondContact NE-OD2 2.91Å; R180-D182 IonicContact NH2-OD2 2.8Å; D182-F207 VanDerWaalsContact O-CA 3.23Å; D182-F207 WeakPolarHBondContact O-CA 3.47Å; D182-F207 WeakPolarHBondContact O-CB 3.34Å; D182-Y208 PolarHBondContact N-O 2.93Å; D182-Y208 PolarHBondContact O-N 2.85Å; D182-Y208 VanDerWaalsContact O-N 3.14Å; D182-H262 PolarHBondContact O-CE1 3.17Å
183A98.2Very high95.9Very high44 Ų4464.8 Ų64.836%0.36434%0.34SS..  trans-67.2142179.600000111.6K185 L265A183-K185 PolarHBondContact O-N 2.85Å; A183-L265 HydrophobicContact CB-CD2 4.04Å
184P98.5Very high95.7Very high9 Ų964.9 Ų64.96%0.05835%0.345CS..  trans-63.6132179.426.3-34.9000111.8T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.11Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.61Å; P184-A204 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.03Å; P184-F207 HydrophobicContact CB-CG 4.22Å; P184-I212 HydrophobicContact CB-CD1 3.97Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; P184-V260 HydrophobicContact CG-CG1 3.94Å; P184-H262 HydrophobicContact CG-CB 3.99Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.42Å; P184-L265 HydrophobicContact CG-CG 4.19Å
185K98.4Very high95.4Very high143 Ų14371.9 Ų71.962%0.62238%0.381SS*.EExtended strand (participates in β ladder)trans-78.5105.2164.5-66.2175.7-174.1167.50108A183 L205A183-K185 PolarHBondContact O-N 2.85Å; K185-L205 HydrophobicContact CB-CB 4.48Å; K185-L205 PolarHBondContact N-O 3.39Å; K185-L205 PolarHBondContact O-N 3.28Å
186T98.3Very high95.3Very high35 Ų3573.6 Ų73.622%0.21539%0.39CS..EExtended strand (participates in β ladder)trans-100.5138.6-175.6580000112.4P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.11Å; P184-T186 HydrophobicContact CG-CG2 4.29Å; P184-T186 PolarHBondContact O-N 2.61Å; T186-W203 WeakPolarHBondContact CA-O 3.48Å; T186-A204 HydrophobicContact CG2-CB 4.49Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; T186-L269 HydrophobicContact CG2-CD1 4.18Å; T186-L271 HydrophobicContact CG2-CD1 4.16Å
187H96.6Very high95.4Very high80 Ų8069.4 Ų69.437%0.3737%0.371SS..EExtended strand (participates in β ladder)trans-150.6166.7169.169.4-78000110.2W203H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.79Å; H187-W203 AromaticContact CE1-CG 3.51Å; H187-W203 PolarHBondContact N-O 2.9Å; H187-W203 AromaticContact NE2-CD1 3.44Å; H187-W203 AromaticContact NE2-CG 3.65Å; H187-W203 PolarHBondContact O-N 3.42Å
188M96.8Very high95.6Very high32 Ų3267.4 Ų67.416%0.15836%0.358CS..EExtended strand (participates in β ladder)trans-117141.6177-75.3-17847.300111L200 R201 W216 L271 W273M188-L200 HydrophobicContact CE-CD1 4.42Å; M188-R201 CarbonylContact C-O 3.59Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.41Å; M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.11Å; M188-L271 HydrophobicContact CG-CB 4.29Å; M188-L271 HydrophobicContact SD-CB 3.69Å; M188-W273 HydrophobicContact CE-CB 3.57Å
189T97.1Very high95.8Very high33 Ų3368.2 Ų68.220%0.20236%0.364CS..EExtended strand (participates in β ladder)trans-118.2145.5169.568.70000110H191 R201T189-H191 WeakPolarHBondContact CB-NE2 3.25Å; T189-H191 PolarHBondContact OG1-NE2 2.86Å; T189-R201 PolarHBondContact N-O 3.29Å; T189-R201 PolarHBondContact O-N 3.49Å
190H96.9Very high96Very high60 Ų6064.1 Ų64.128%0.27834%0.344SS..EExtended strand (participates in β ladder)trans-119.8127.6178167.1-79000108.5A198 T199 L200 W273H190-A198 WeakPolarHBondContact NE2-CB 3.33Å; H190-T199 WeakPolarHBondContact CA-O 3.15Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; H190-W273 HydrophobicContact CB-CD2 4.25Å; H190-W273 HydrophobicContact CB-CG 4.31Å; H190-W273 HydrophobicContact CB-CZ2 4.15Å; H190-W273 VanDerWaalsContact CB-NE1 3.35Å; H190-W273 AromaticContact CG-CE2 3.83Å; H190-W273 AromaticContact CG-CZ2 3.88Å
191H95.4Very high96.2Very high87 Ų8763 Ų6340%0.40334%0.34SS..EExtended strand (participates in β ladder)trans-129.4112.6178.7-57.8-72.9000109.3T189 V193 A198 T199T189-H191 WeakPolarHBondContact CB-NE2 3.25Å; T189-H191 PolarHBondContact OG1-NE2 2.86Å; H191-V193 PolarHBondContact O-N 3.43Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 VanDerWaalsContact O-CA 3.29Å; H191-A198 WeakPolarHBondContact O-CA 3.36Å; H191-T199 PolarHBondContact N-O 2.78Å; H191-T199 PolarHBondContact O-N 3.19Å
192A93.1Very high96.3Very high79 Ų7960.1 Ų60.165%0.65332%0.322SS*.EExtended strand (participates in β ladder)trans-64.9126.3172.800000109.6
193V91.6Very high96.4Very high92 Ų9259.8 Ų59.856%0.55832%0.317SS*.  trans-98.5-40.1177.8-179.30000109.9H191 E197 T199H191-V193 PolarHBondContact O-N 3.43Å; V193-E197 PolarHBondContact N-O 2.81Å; V193-T199 VanDerWaalsContact CG2-OG1 3.32Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.31Å
194S93.1Very high96.4Very high52 Ų5257.7 Ų57.736%0.36430%0.3SS..SBendtrans-148.6-179.3174.172.10000110.2H196 E197S194-H196 PolarHBondContact O-N 3.17Å; S194-H196 VanDerWaalsContact O-N 3.17Å; S194-H196 PolarHBondContact OG-N 2.85Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; S194-E197 PolarHBondContact N-O 2.96Å; S194-E197 VanDerWaalsContact N-O 3.07Å; S194-E197 PolarHBondContact O-N 3.01Å; S194-E197 VanDerWaalsContact O-O 3.08Å; S194-E197 PolarHBondContact OG-N 3.1Å
195D91Very high96.4Very high150 Ų15059.5 Ų59.580%0.80231%0.309SS*.SBendtrans-62.2-19.8172.5-65.6-20.2000112.6S250D195-S250 PolarHBondContact O-OG 3.11Å; D195-S250 VanDerWaalsContact O-OG 3.09Å
196H94.1Very high96.4Very high143 Ų14354.7 Ų54.766%0.66229%0.293SS*.SBendtrans-106.5-15-174.5-54.9-46.9000113.9S194 P249 S250S194-H196 PolarHBondContact O-N 3.17Å; S194-H196 VanDerWaalsContact O-N 3.17Å; S194-H196 PolarHBondContact OG-N 2.85Å; S194-H196 VanDerWaalsContact OG-N 3.16Å; H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.45Å; H196-S250 PolarHBondContact O-N 3.38Å; H196-S250 PolarHBondContact O-OG 3.37Å
197E95.9Very high96.4Very high93 Ų9353 Ų5344%0.43528%0.283SS..EExtended strand (participates in β ladder)trans-143.6144.7-171-66-178.6160.900112.8V193 S194 V247 V248 S250V193-E197 PolarHBondContact N-O 2.81Å; S194-E197 PolarHBondContact N-O 2.96Å; S194-E197 VanDerWaalsContact N-O 3.07Å; S194-E197 PolarHBondContact O-N 3.01Å; S194-E197 VanDerWaalsContact O-O 3.08Å; S194-E197 PolarHBondContact OG-N 3.1Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.23Å; E197-V248 WeakPolarHBondContact CA-O 3.23Å; E197-S250 PolarHBondContact N-OG 2.83Å
198A96.8Very high96.5Very high1 Ų149.4 Ų49.41%0.00827%0.266CS..EExtended strand (participates in β ladder)trans-131.3153.2170.700000110.9H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.33Å; H191-A198 CarbonylContact O-C 3.59Å; H191-A198 VanDerWaalsContact O-CA 3.29Å; H191-A198 WeakPolarHBondContact O-CA 3.36Å; A198-V247 WeakPolarHBondContact O-CA 3.5Å; A198-V248 HydrophobicContact CB-CG2 4.42Å; A198-V248 PolarHBondContact N-O 3.08Å; A198-V248 PolarHBondContact O-N 3.46Å
199T98Very high96.5Very high21 Ų2148.8 Ų48.813%0.12926%0.264CS..EExtended strand (participates in β ladder)trans-94.4122168.1-55.90000109.1H190 H191 V193 V246H190-T199 WeakPolarHBondContact CA-O 3.15Å; H191-T199 PolarHBondContact N-O 2.78Å; H191-T199 PolarHBondContact O-N 3.19Å; V193-T199 VanDerWaalsContact CG2-OG1 3.32Å; V193-T199 WeakPolarHBondContact CG2-OG1 3.31Å; T199-V246 WeakPolarHBondContact CA-O 3.41Å
200L98.3Very high96.5Very high0 Ų048.1 Ų48.10%026%0.262CS..EExtended strand (participates in β ladder)trans-94.1126.2164.5-62.2-177.5000108.7M188 H190 W216 S245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.42Å; H190-L200 HydrophobicContact CB-CD2 4.09Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.82Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.48Å; L200-S245 CarbonylContact O-C 3.46Å; L200-S245 WeakPolarHBondContact O-CA 3.43Å; L200-S245 WeakPolarHBondContact O-CB 3.4Å; L200-V246 HydrophobicContact CB-CG2 4.28Å; L200-V246 PolarHBondContact N-O 2.93Å; L200-V246 PolarHBondContact O-N 2.92Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.02Å; L200-V248 HydrophobicContact CG-CG1 4.18Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.27Å; L200-W273 HydrophobicContact CD2-CB 4.06Å; L200-W273 HydrophobicContact CD2-CG 4.16Å
201R98.5Very high96.6Very high54 Ų5452.1 Ų52.120%0.20428%0.281CS..EExtended strand (participates in β ladder)trans-119.9123.3175.7-174.1176.4-67.9121.5-0.1110.2M188 T189 W203 W243M188-R201 CarbonylContact C-O 3.59Å; M188-R201 VanDerWaalsContact CA-O 3.3Å; M188-R201 WeakPolarHBondContact CA-O 3.41Å; T189-R201 PolarHBondContact N-O 3.29Å; T189-R201 PolarHBondContact O-N 3.49Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.46Å; R201-W243 HydrophobicContact CG-CB 3.96Å; R201-W243 HydrophobicContact CG-CD2 4.17Å; R201-W243 HydrophobicContact CG-CE3 4Å; R201-W243 HydrophobicContact CG-CG 4.21Å
202C98.5Very high96.8Very high0 Ų048.5 Ų48.50%027%0.265CS..EExtended strand (participates in β ladder)trans-96.2122.2174.1-174.60000109.2W216 W243 A244 C258C202-W216 HydrophobicContact CB-CZ2 3.73Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.27Å; C202-W243 VanDerWaalsContact O-CB 3.27Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; C202-A244 PolarHBondContact N-O 3.47Å; C202-A244 PolarHBondContact O-N 3.27Å; C202-C258 HydrophobicContact CB-CB 3.46Å; C202-C258 VanDerWaalsContact CB-CB 3.46Å; C202-C258 WeakPolarHBondContact CB-SG 3.42Å; C202-C258 WeakPolarHBondContact SG-CB 3.46Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.05Å
203W98.6Very high97Very high47 Ų4747.4 Ų47.418%0.17825%0.25CC..EExtended strand (participates in β ladder)trans-104.9141.7-179.9-70.989.6000110.7T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.48Å; H187-W203 WeakPolarHBondContact CE1-CB 3.37Å; H187-W203 AromaticContact CE1-CD1 3.79Å; H187-W203 AromaticContact CE1-CG 3.51Å; H187-W203 PolarHBondContact N-O 2.9Å; H187-W203 AromaticContact NE2-CD1 3.44Å; H187-W203 AromaticContact NE2-CG 3.65Å; H187-W203 PolarHBondContact O-N 3.42Å; R201-W203 VanDerWaalsContact CD-CZ2 3.42Å; R201-W203 VanDerWaalsContact CD-NE1 3.33Å; R201-W203 HydrophobicContact CG-CZ2 4.46Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.42Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.2Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.2Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.38Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å
204A98.8Very high97.3Very high0 Ų043.3 Ų43.30%023%0.225CC..EExtended strand (participates in β ladder)trans-124.3122.3162.300000107.9P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.87Å; T186-A204 HydrophobicContact CG2-CB 4.49Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.4Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.35Å; A204-K242 PolarHBondContact N-O 3.25Å; A204-K242 PolarHBondContact O-N 2.69Å; A204-K242 VanDerWaalsContact O-O 3.1Å
205L98.6Very high97.6Very high48 Ų4842.7 Ų42.725%0.25122%0.219SC..EExtended strand (participates in β ladder)trans-127154.7-176.1-59.7178.7000111.1K185 W203 F207 Q241K185-L205 HydrophobicContact CB-CB 4.48Å; K185-L205 PolarHBondContact N-O 3.39Å; K185-L205 PolarHBondContact O-N 3.28Å; W203-L205 HydrophobicContact CE3-CD2 3.89Å; W203-L205 HydrophobicContact CZ3-CD2 4.42Å; L205-F207 VanDerWaalsContact C-N 3.3Å; L205-F207 PolarHBondContact O-N 3.22Å; L205-Q241 HydrophobicContact CD2-CB 3.6Å
206S97.9Very high97.9Very high42 Ų4235.6 Ų35.629%0.29418%0.181SC..EExtended strand (participates in β ladder)trans5640.5170.6-54.70000113.8T239 F240S206-T239 WeakPolarHBondContact CA-OG1 3.4Å; S206-F240 PolarHBondContact N-O 3.43Å
207F98.5Very high98.2Very high0 Ų030.8 Ų30.80%016%0.158CC..EExtended strand (participates in β ladder)trans-105154.217760.8-89.6000112.3D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 VanDerWaalsContact O-CA 3.23Å; D182-F207 WeakPolarHBondContact O-CA 3.47Å; D182-F207 WeakPolarHBondContact O-CB 3.34Å; P184-F207 HydrophobicContact CB-CB 3.87Å; P184-F207 HydrophobicContact CB-CD1 4.03Å; P184-F207 HydrophobicContact CB-CG 4.22Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.88Å; A204-F207 WeakPolarHBondContact O-CE1 3.4Å; L205-F207 VanDerWaalsContact C-N 3.3Å; L205-F207 PolarHBondContact O-N 3.22Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.45Å; F207-I212 HydrophobicContact CD1-CD1 3.84Å; F207-I212 HydrophobicContact CD2-CB 4.22Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.78Å; F207-I212 HydrophobicContact CE1-CG2 4.38Å; F207-I212 HydrophobicContact CE2-CB 3.73Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.1Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.83Å; F207-T239 CarbonylContact O-C 3.52Å; F207-T239 WeakPolarHBondContact O-CA 3.29Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.21Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.41Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.1Å; F207-F240 PolarHBondContact O-N 2.73Å; F207-K242 HydrophobicContact CE1-CB 4.32Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.73Å
208Y98.1Very high98.3Very high4 Ų429.7 Ų29.72%0.01615%0.15CC..BIsolated β-bridgetrans-151.5135.7173.6177.8-84.9000108.3D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.88Å; T30-Y208 PolarHBondContact OG1-OH 2.95Å; T30-Y208 VanDerWaalsContact OG1-OH 3.11Å; R180-Y208 HydrophobicContact CG-CD1 4.15Å; R180-Y208 WeakPolarHBondContact O-CD1 3.23Å; T181-Y208 WeakPolarHBondContact CA-O 3.43Å; T181-Y208 WeakPolarHBondContact CG2-O 3.43Å; D182-Y208 PolarHBondContact N-O 2.93Å; D182-Y208 PolarHBondContact O-N 2.85Å; D182-Y208 VanDerWaalsContact O-N 3.14Å; Y208-G238 WeakPolarHBondContact CD2-O 3.38Å; Y208-F240 HydrophobicContact CD2-CD2 4.49Å; Y208-F240 HydrophobicContact CD2-CE2 4.05Å; Y208-H262 PolarHBondContact O-CE1 3.14Å
209P97.8Very high98.3Very high18 Ų1834.3 Ų34.312%0.11718%0.175CC..SBendcis-72-177.72.530.4-36.6000113.9D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.39Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.45Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.81Å; P209-H262 PolarHBondContact O-NE2 3.41Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.46Å; P209-E263 HydrophobicContact CG-CG 3.84Å
210A98Very high98.1Very high19 Ų1935.6 Ų35.616%0.15719%0.193CC..SBendtrans-70.4-23-17600000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.3Å; D29-A210 PolarHBondContact OD2-N 2.64Å; A210-I212 PolarHBondContact O-N 2.94Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.66Å
211E98.2Very high98.1Very high145 Ų14542.4 Ų42.468%0.67823%0.225SC*.  trans-67.3116.3-178.2-173.457.1-143.500110.7P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 2.81Å; E211-H262 PolarHBondContact O-CD2 2.78Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å
212I98.6Very high98Very high11 Ų1144.3 Ų44.36%0.05624%0.239CC..  trans-152143.6-178.7-162.8171.2000109.7P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.97Å; P184-I212 HydrophobicContact CG-CD1 4.05Å; A204-I212 HydrophobicContact CB-CD1 3.59Å; F207-I212 HydrophobicContact CD1-CD1 3.84Å; F207-I212 HydrophobicContact CD2-CB 4.22Å; F207-I212 HydrophobicContact CD2-CD1 3.97Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.78Å; F207-I212 HydrophobicContact CE1-CG2 4.38Å; F207-I212 HydrophobicContact CE2-CB 3.73Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.42Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.94Å; F207-I212 HydrophobicContact CZ-CB 4.1Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.51Å; A210-I212 PolarHBondContact O-N 2.94Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.65Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.03Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 2.93Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.13Å
213T98.5Very high97.9Very high55 Ų5545.6 Ų45.634%0.33725%0.245SC..EExtended strand (participates in β ladder)trans-114.6123.2172.9-59.70000110.2T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.98Å; T213-V260 WeakPolarHBondContact O-CA 3.48Å; T213-Q261 PolarHBondContact N-O 3.48Å; T213-Q261 PolarHBondContact O-N 3.22Å
214L98.4Very high97.8Very high7 Ų748.6 Ų48.64%0.03727%0.268CS..EExtended strand (participates in β ladder)trans-117.2122.6171.8-84.261.6000108A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.14Å; I212-L214 HydrophobicContact CB-CD1 4.42Å; I212-L214 HydrophobicContact CD1-CD1 3.65Å; I212-L214 HydrophobicContact CG1-CD1 3.63Å; I212-L214 HydrophobicContact CG2-CD1 4.03Å; L214-L229 HydrophobicContact CB-CD1 4.22Å; L214-K242 HydrophobicContact CD1-CD 4.23Å; L214-K242 HydrophobicContact CD2-CB 4.27Å; L214-K242 HydrophobicContact CD2-CD 4.48Å; L214-K242 HydrophobicContact CD2-CG 4.35Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.34Å; L214-H259 WeakPolarHBondContact CA-O 3.43Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.37Å
215T98.3Very high97.6Very high38 Ų3857.7 Ų57.723%0.23331%0.311CS..EExtended strand (participates in β ladder)trans-133.2146.7179.146.10000110.7T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.98Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.43Å; T215-H259 PolarHBondContact N-O 2.85Å; T215-H259 PolarHBondContact O-N 2.85Å; T215-H259 WeakPolarHBondContact OG1-CB 3.45Å
216W98.4Very high97.5Very high2 Ų260.8 Ų60.81%0.00833%0.328CS..EExtended strand (participates in β ladder)trans-105.3135.7171.2-83.5104000109.9M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.51Å; M188-W216 HydrophobicContact CE-CZ2 4.41Å; M188-W216 HydrophobicContact CE-CZ3 4.28Å; M188-W216 HydrophobicContact SD-CH2 4.11Å; L200-W216 HydrophobicContact CB-CH2 3.61Å; L200-W216 HydrophobicContact CB-CZ2 3.82Å; L200-W216 HydrophobicContact CB-CZ3 4.45Å; L200-W216 HydrophobicContact CD1-CH2 4.03Å; L200-W216 HydrophobicContact CD1-CZ3 4.22Å; L200-W216 HydrophobicContact CG-CH2 4.48Å; C202-W216 HydrophobicContact CB-CZ2 3.73Å; W216-Q223 HydrophobicContact CB-CB 4.28Å; W216-Q223 PolarHBondContact O-N 3.5Å; W216-A244 PolarHBondContact NE1-O 3.31Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.28Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.93Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.47Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.36Å; W216-T257 WeakPolarHBondContact CA-O 3.16Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-T257 VanDerWaalsContact CE3-O 3.31Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.08Å; W216-C258 HydrophobicContact CZ2-CB 4.08Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å
217Q98.4Very high97.5Very high41 Ų4160 Ų6019%0.19232%0.321CS..EExtended strand (participates in β ladder)trans-119.9145.8171.6-70.7-174.8-7.900110.4E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 VanDerWaalsContact CA-O 3.22Å; Q217-E221 WeakPolarHBondContact CA-O 3.31Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.45Å; Q217-D222 PolarHBondContact NE2-OD1 3.09Å; Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.15Å; Q217-T257 PolarHBondContact N-O 3.37Å; Q217-T257 PolarHBondContact O-N 3.22Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å
218R98.1Very high97.4Very high70 Ų7065.5 Ų65.526%0.26435%0.347SS..EExtended strand (participates in β ladder)trans-118.1118.2168.4-176.4-171-176.6172.52.9108.2G220 E221 Q223 R255 Y256R218-G220 PolarHBondContact O-N 3.41Å; R218-E221 PolarHBondContact N-O 3.01Å; R218-E221 PolarHBondContact O-N 2.99Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.41Å; R218-Y256 HydrophobicContact CB-CD1 4.04Å; R218-Y256 HydrophobicContact CB-CE1 3.83Å; R218-Y256 WeakPolarHBondContact CD-OH 3.32Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CE1 3.98Å; R218-Y256 HydrophobicContact CG-CE2 4.09Å
219D96.8Very high97.4Very high98 Ų9869.5 Ų69.552%0.52437%0.368SS..THydrogen-bonded Turntrans51.128.7-174.5-50.1-57.2000114R255D219-R255 PolarHBondContact N-O 2.59Å; D219-R255 WeakPolarHBondContact OD1-CB 3.35Å; D219-R255 WeakPolarHBondContact OD1-CG 3.31Å; D219-R255 IonicContact OD1-NE 2.7Å; D219-R255 PolarHBondContact OD1-NE 3.37Å; D219-R255 VanDerWaalsContact OD1-NE 3.15Å; D219-R255 IonicContact OD2-CZ 3.6Å; D219-R255 IonicContact OD2-NE 3.93Å; D219-R255 PolarHBondContact OD2-NE 2.88Å; D219-R255 IonicContact OD2-NH2 3.15Å; D219-R255 PolarHBondContact OD2-NH2 3.42Å
220G94.5Very high97.4Very high49 Ų4970.3 Ų70.351%0.50537%0.372SS..THydrogen-bonded Turntrans92.3-1.7-177.900000115.6R218R218-G220 PolarHBondContact O-N 3.41Å
221E97.6Very high97.4Very high143 Ų14377.6 Ų77.667%0.66840%0.403SS*.EExtended strand (participates in β ladder)trans-99.6129.3177.4-63.5-173.2172.600112.1Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.56Å; Q217-E221 VanDerWaalsContact CA-O 3.22Å; Q217-E221 WeakPolarHBondContact CA-O 3.31Å; R218-E221 PolarHBondContact N-O 3.01Å; R218-E221 PolarHBondContact O-N 2.99Å; E221-Q223 PolarHBondContact O-NE2 2.92Å
222D97.5Very high97.4Very high94 Ų9472.8 Ų72.850%0.50338%0.384SS..EExtended strand (participates in β ladder)trans-61.9134.8-179.2-69.7-17.6000112.3Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.45Å; Q217-D222 PolarHBondContact NE2-OD1 3.09Å
223Q97.4Very high97.4Very high27 Ų2776.9 Ų76.913%0.12640%0.399CS..  trans-105.241.1-177-57.5-61.6-75.600111.8W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.28Å; W216-Q223 PolarHBondContact O-N 3.5Å; R218-Q223 HydrophobicContact CB-CG 3.92Å; E221-Q223 PolarHBondContact O-NE2 2.92Å; Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.15Å; Q223-D226 PolarHBondContact O-N 3.18Å; Q223-D226 VanDerWaalsContact O-N 3.17Å; Q223-T227 WeakPolarHBondContact O-CB 3.31Å; Q223-T227 PolarHBondContact O-N 3.34Å; Q223-T227 PolarHBondContact O-OG1 3.13Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å
224T95.1Very high97.4Very high109 Ų10978.8 Ų78.867%0.66941%0.412SS*.THydrogen-bonded Turntrans-58.4-37.7-170.2-48.60000113.6
225Q95.8Very high97.3Very high192 Ų19280.8 Ų80.890%0.89743%0.429SS*.THydrogen-bonded Turntrans-74.9-29.6-179.1-66.7-174.5-3.300113Q223Q223-Q225 VanDerWaalsContact C-N 3.31Å; Q223-Q225 PolarHBondContact O-N 3.15Å
226D95Very high97.2Very high113 Ų11382.7 Ų82.760%0.60446%0.457SS*.THydrogen-bonded Turntrans-95.6-2.2-177.4-56.6-55.2000112.7Q223Q223-D226 PolarHBondContact O-N 3.18Å; Q223-D226 VanDerWaalsContact O-N 3.17Å
227T97.8Very high97Very high26 Ų2687.5 Ų87.516%0.1648%0.483CS..EExtended strand (participates in β ladder)trans-91.3119.4179.7-62.40000110.5Q223 L229 A244 S245 V246Q223-T227 WeakPolarHBondContact O-CB 3.31Å; Q223-T227 PolarHBondContact O-N 3.34Å; Q223-T227 PolarHBondContact O-OG1 3.13Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; T227-S245 CarbonylContact C-O 3.53Å; T227-S245 WeakPolarHBondContact CA-O 3.47Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.39Å
228E98.1Very high96.8Very high115 Ų11587.4 Ų87.454%0.53749%0.493SS..EExtended strand (participates in β ladder)trans-77.1112.9161.8-173.1-175.5-175.200108.7W243 A244 S245E228-W243 HydrophobicContact CB-CZ3 4.2Å; E228-W243 VanDerWaalsContact CD-CH2 3.42Å; E228-W243 HydrophobicContact CG-CH2 3.87Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.31Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.39Å; E228-S245 PolarHBondContact N-O 2.91Å; E228-S245 PolarHBondContact O-N 2.82Å; E228-S245 PolarHBondContact OE2-OG 2.9Å
229L98Very high96.7Very high88 Ų8884.7 Ų84.746%0.46148%0.484SS..EExtended strand (participates in β ladder)trans-118.9119.7-179.3-173.668.8000109.8L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.22Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 2.83Å; L229-K242 HydrophobicContact CD1-CD 4.43Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
230V97.9Very high96.8Very high34 Ų3481.4 Ų81.421%0.20647%0.465CS..PPolyproline II helixtrans-82.4153.3175-65.70000112.1K242 W243V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.39Å; V230-K242 WeakPolarHBondContact O-CG 3.21Å; V230-K242 PolarHBondContact O-NZ 2.83Å; V230-W243 HydrophobicContact CB-CD2 4.5Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.95Å; V230-W243 HydrophobicContact CG1-CE3 4.3Å; V230-W243 HydrophobicContact CG1-CH2 3.57Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.1Å; V230-W243 HydrophobicContact CG2-CD2 3.78Å; V230-W243 HydrophobicContact CG2-CE3 4.49Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.17Å; V230-W243 PolarHBondContact N-O 2.99Å
231E97.9Very high97Very high172 Ų17281.1 Ų81.180%0.80445%0.451SS*.PPolyproline II helixtrans-55.5145.7166.5-68.5-175.1173.300110.9R233E231-R233 PolarHBondContact O-N 2.89Å
232T98.5Very high97.1Very high45 Ų4575.4 Ų75.428%0.27642%0.424SS..PPolyproline II helixtrans-66.5129.3172.5-57.30000108F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.83Å; A210-T232 HydrophobicContact CB-CG2 4.35Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.46Å; T232-K242 PolarHBondContact OG1-NZ 3.4Å; T232-K242 VanDerWaalsContact OG1-NZ 3.1Å
233R98.2Very high97.1Very high96 Ų9672.1 Ų72.136%0.36240%0.404SS..EExtended strand (participates in β ladder)trans-127.6144.5-173.467.4-169.6-178-170.52.8111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 2.89Å; R233-F240 WeakPolarHBondContact O-CA 3.34Å; R233-Q241 HydrophobicContact CG-CG 3.55Å; R233-Q241 PolarHBondContact N-O 3.1Å; R233-Q241 WeakPolarHBondContact O-CG 3.32Å; R233-Q241 PolarHBondContact O-N 2.9Å
234P97.8Very high97.2Very high96 Ų9670.8 Ų70.862%0.62340%0.398SS*.EExtended strand (participates in β ladder)trans-68.1144.8178.828.6-34.7000111F240P234-F240 HydrophobicContact CB-CE1 4.36Å
235A97.4Very high97.3Very high48 Ų4865.8 Ų65.840%0.39737%0.368SS..  trans-88.1-17.1172.900000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.42Å; A235-T239 WeakPolarHBondContact CB-O 3.42Å; A235-T239 PolarHBondContact N-O 3Å
236G95Very high97.4Very high78 Ų7856.9 Ų56.980%0.80433%0.326SS*.SBendtrans95.3-6.6179.200000114.9
237D94.2Very high97.6Very high103 Ų10355.2 Ų55.255%0.55132%0.32SS*.SBendtrans-10614.1176.661.90.8000113A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.42Å; D237-T239 WeakPolarHBondContact OD1-CB 3.28Å; D237-T239 PolarHBondContact OD1-N 3.38Å; D237-T239 PolarHBondContact OD1-OG1 2.89Å
238G93.6Very high97.6Very high40 Ų4054 Ų5441%0.41231%0.313SS..SBendtrans85.63.6-173.900000114.3Y208Y208-G238 WeakPolarHBondContact CD2-O 3.38Å
239T97.8Very high97.5Very high13 Ų1350.6 Ų50.68%0.0830%0.3CS..  trans-108173172.272.90000112.4S206 F207 A235 D237S206-T239 WeakPolarHBondContact CA-OG1 3.4Å; F207-T239 CarbonylContact O-C 3.52Å; F207-T239 WeakPolarHBondContact O-CA 3.29Å; A235-T239 WeakPolarHBondContact CB-O 3.42Å; A235-T239 PolarHBondContact N-O 3Å; D237-T239 WeakPolarHBondContact OD1-CB 3.28Å; D237-T239 PolarHBondContact OD1-N 3.38Å; D237-T239 PolarHBondContact OD1-OG1 2.89Å
240F98.6Very high97.3Very high28 Ų2849 Ų4912%0.12330%0.297CS..EExtended strand (participates in β ladder)trans-120.4162.4-178.3-64-86.7000112.2D29 S206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.78Å; D29-F240 HydrophobicContact CB-CZ 3.76Å; S206-F240 PolarHBondContact N-O 3.43Å; F207-F240 VanDerWaalsContact CD1-O 3.28Å; F207-F240 WeakPolarHBondContact CD1-O 3.21Å; F207-F240 HydrophobicContact CD2-CB 3.92Å; F207-F240 HydrophobicContact CE1-CB 4.2Å; F207-F240 WeakPolarHBondContact CE1-O 3.41Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.43Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 3.1Å; F207-F240 PolarHBondContact O-N 2.73Å; Y208-F240 HydrophobicContact CD2-CD2 4.49Å; Y208-F240 HydrophobicContact CD2-CE2 4.05Å; A210-F240 HydrophobicContact CB-CD1 3.76Å; A210-F240 HydrophobicContact CB-CD2 3.74Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.81Å; A210-F240 HydrophobicContact CB-CZ 3.66Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 WeakPolarHBondContact O-CA 3.34Å; P234-F240 HydrophobicContact CB-CE1 4.36Å
241Q98.6Very high97.2Very high44 Ų4450.7 Ų50.721%0.20632%0.32CS..EExtended strand (participates in β ladder)trans-140.5147.3173.947.7169.6-27.500110.2A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.31Å; A204-Q241 WeakPolarHBondContact O-CA 3.35Å; L205-Q241 HydrophobicContact CD2-CB 3.6Å; R233-Q241 HydrophobicContact CG-CG 3.55Å; R233-Q241 PolarHBondContact N-O 3.1Å; R233-Q241 WeakPolarHBondContact O-CG 3.32Å; R233-Q241 PolarHBondContact O-N 2.9Å
242K98.8Very high97.1Very high22 Ų2245.2 Ų45.210%0.09630%0.295CS..EExtended strand (participates in β ladder)trans-151154.1176.7-161.6-176.9-170.868.70109.1A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3.25Å; A204-K242 PolarHBondContact O-N 2.69Å; A204-K242 VanDerWaalsContact O-O 3.1Å; F207-K242 HydrophobicContact CE1-CB 4.32Å; F207-K242 HydrophobicContact CZ-CB 4.13Å; I212-K242 HydrophobicContact CG2-CB 4.28Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.23Å; L214-K242 HydrophobicContact CD2-CB 4.27Å; L214-K242 HydrophobicContact CD2-CD 4.48Å; L214-K242 HydrophobicContact CD2-CG 4.35Å; L229-K242 HydrophobicContact CD1-CD 4.43Å; V230-K242 HydrophobicContact CG2-CG 4.42Å; V230-K242 WeakPolarHBondContact O-CE 3.39Å; V230-K242 WeakPolarHBondContact O-CG 3.21Å; V230-K242 PolarHBondContact O-NZ 2.83Å; T232-K242 WeakPolarHBondContact OG1-CD 3.46Å; T232-K242 PolarHBondContact OG1-NZ 3.4Å; T232-K242 VanDerWaalsContact OG1-NZ 3.1Å
243W98.5Very high97Very high25 Ų2544 Ų4410%0.09529%0.286CS..EExtended strand (participates in β ladder)trans-142.2156.4167.659.7-99.6000111.5R201 C202 W203 E228 V230 S245R201-W243 HydrophobicContact CG-CB 3.96Å; R201-W243 HydrophobicContact CG-CD2 4.17Å; R201-W243 HydrophobicContact CG-CE3 4Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.27Å; C202-W243 VanDerWaalsContact O-CB 3.27Å; C202-W243 WeakPolarHBondContact O-CB 3.42Å; W203-W243 HydrophobicContact CD2-CB 3.9Å; W203-W243 HydrophobicContact CD2-CG 4.44Å; W203-W243 HydrophobicContact CE3-CB 3.85Å; W203-W243 AromaticContact CE3-CD1 3.88Å; W203-W243 HydrophobicContact CE3-CG 4.2Å; W203-W243 HydrophobicContact CG-CB 4.35Å; W203-W243 AromaticContact CH2-CD1 3.52Å; W203-W243 HydrophobicContact CH2-CG 4.2Å; W203-W243 AromaticContact CH2-NE1 3.99Å; W203-W243 HydrophobicContact CZ2-CG 4.42Å; W203-W243 HydrophobicContact CZ3-CB 4.25Å; W203-W243 AromaticContact CZ3-CD1 3.38Å; W203-W243 HydrophobicContact CZ3-CG 4.09Å; E228-W243 HydrophobicContact CB-CZ3 4.2Å; E228-W243 VanDerWaalsContact CD-CH2 3.42Å; E228-W243 HydrophobicContact CG-CH2 3.87Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.31Å; V230-W243 HydrophobicContact CB-CD2 4.5Å; V230-W243 HydrophobicContact CB-CZ2 4.4Å; V230-W243 HydrophobicContact CG1-CD2 3.95Å; V230-W243 HydrophobicContact CG1-CE3 4.3Å; V230-W243 HydrophobicContact CG1-CH2 3.57Å; V230-W243 HydrophobicContact CG1-CZ2 3.15Å; V230-W243 HydrophobicContact CG1-CZ3 4.1Å; V230-W243 HydrophobicContact CG2-CD2 3.78Å; V230-W243 HydrophobicContact CG2-CE3 4.49Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.44Å; V230-W243 WeakPolarHBondContact CG2-O 3.17Å; V230-W243 PolarHBondContact N-O 2.99Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.43Å
244A98.5Very high96.9Very high0 Ų044.7 Ų44.70%029%0.294CS..EExtended strand (participates in β ladder)trans-129.8133.917300000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 3.47Å; C202-A244 PolarHBondContact O-N 3.27Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.34Å; W216-A244 PolarHBondContact NE1-O 3.31Å; T227-A244 HydrophobicContact CG2-CB 3.9Å; E228-A244 CarbonylContact O-C 3.52Å; E228-A244 WeakPolarHBondContact O-CA 3.39Å; L229-A244 HydrophobicContact CD1-CB 3.59Å
245S98.1Very high96.9Very high4 Ų445 Ų453%0.02828%0.282CS..EExtended strand (participates in β ladder)trans-129.8151.3174.553.50000113.9L200 T227 E228 W243L200-S245 CarbonylContact O-C 3.46Å; L200-S245 WeakPolarHBondContact O-CA 3.43Å; L200-S245 WeakPolarHBondContact O-CB 3.4Å; T227-S245 CarbonylContact C-O 3.53Å; T227-S245 WeakPolarHBondContact CA-O 3.47Å; E228-S245 PolarHBondContact N-O 2.91Å; E228-S245 PolarHBondContact O-N 2.82Å; E228-S245 PolarHBondContact OE2-OG 2.9Å; W243-S245 WeakPolarHBondContact CZ3-OG 3.43Å
246V98.1Very high96.9Very high4 Ų443.1 Ų43.12%0.02427%0.265CS..EExtended strand (participates in β ladder)trans-130.2145.2174.6-72.90000109T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.41Å; L200-V246 HydrophobicContact CB-CG2 4.28Å; L200-V246 PolarHBondContact N-O 2.93Å; L200-V246 PolarHBondContact O-N 2.92Å; W216-V246 HydrophobicContact CB-CG1 3.69Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.28Å; W216-V246 HydrophobicContact CD2-CG2 3.62Å; W216-V246 HydrophobicContact CE3-CG2 3.93Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.89Å; W216-V246 HydrophobicContact CH2-CG2 4.47Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.36Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.39Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V246-Y256 HydrophobicContact CG2-CD1 4.03Å; V246-Y256 HydrophobicContact CG2-CE1 4.44Å
247V97.9Very high97.1Very high79 Ų7939.8 Ų39.848%0.47923%0.229SC..EExtended strand (participates in β ladder)trans-86.3128.2167.5-178.30000107.7E197 A198E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.23Å; A198-V247 WeakPolarHBondContact O-CA 3.5Å
248V97.3Very high97.3Very high1 Ų134.9 Ų34.91%0.00620%0.203CC..EExtended strand (participates in β ladder)trans-126.3145.5-175.5-520000110.3E197 A198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.23Å; A198-V248 HydrophobicContact CB-CG2 4.42Å; A198-V248 PolarHBondContact N-O 3.08Å; A198-V248 PolarHBondContact O-N 3.46Å; L200-V248 HydrophobicContact CD1-CG1 4Å; L200-V248 HydrophobicContact CD1-CG2 4.02Å; L200-V248 HydrophobicContact CG-CG1 4.18Å; L200-V248 HydrophobicContact CG-CG2 3.85Å; V246-V248 HydrophobicContact CB-CG1 4.38Å; V246-V248 HydrophobicContact CG2-CG1 3.76Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.76Å; V248-Y256 HydrophobicContact CG1-CD2 3.61Å; V248-Y256 HydrophobicContact CG1-CE1 3.67Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å
249P97.1Very high97.5Very high42 Ų4234.6 Ų34.627%0.27319%0.191SC..EExtended strand (participates in β ladder)trans-65138.5171.5-19.532000111.2H196 G251 Q252H196-P249 CarbonylContact O-C 3.58Å; H196-P249 WeakPolarHBondContact O-CA 3.45Å; P249-G251 PolarHBondContact O-N 3.43Å; P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.14Å; P249-Q252 WeakPolarHBondContact O-CB 3.45Å; P249-Q252 PolarHBondContact O-N 2.87Å
250S94.3Very high97.6Very high56 Ų5634 Ų3439%0.39219%0.187SC..THydrogen-bonded Turntrans-52.8129.8175.6-61.10000111D195 H196 E197 Q252 E253D195-S250 PolarHBondContact O-OG 3.11Å; D195-S250 VanDerWaalsContact O-OG 3.09Å; H196-S250 PolarHBondContact O-N 3.38Å; H196-S250 PolarHBondContact O-OG 3.37Å; E197-S250 PolarHBondContact N-OG 2.83Å; S250-Q252 VanDerWaalsContact C-N 3.34Å; S250-E253 WeakPolarHBondContact CA-OE1 3.47Å
251G94.2Very high97.6Very high68 Ų6837.6 Ų37.670%0.70120%0.204SC*.THydrogen-bonded Turntrans85-0-178.500000114.9P249 E253P249-G251 PolarHBondContact O-N 3.43Å; G251-E253 WeakPolarHBondContact CA-OE2 3.49Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 2.91Å
252Q96.6Very high97.6Very high57 Ų5736.1 Ų36.127%0.26620%0.197SC..  trans-106.46.9175.1-60.4-167.935.100113.4P249 S250 Q254 R255 Y256P249-Q252 HydrophobicContact CB-CB 4.41Å; P249-Q252 HydrophobicContact CB-CG 4.14Å; P249-Q252 WeakPolarHBondContact O-CB 3.45Å; P249-Q252 PolarHBondContact O-N 2.87Å; S250-Q252 VanDerWaalsContact C-N 3.34Å; Q252-Q254 PolarHBondContact O-N 3.04Å; Q252-Q254 VanDerWaalsContact O-N 3.14Å; Q252-R255 WeakPolarHBondContact O-CB 3.48Å; Q252-R255 PolarHBondContact O-N 3.42Å; Q252-Y256 HydrophobicContact CB-CE2 4.44Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.3Å
253E96.1Very high97.5Very high21 Ų2141.1 Ų41.110%0.09822%0.221CC..G310 helixtrans-56.2-37.2-173-58.279.6-175.300112L200 V248 S250 G251 R255 Y256 W273L200-E253 HydrophobicContact CD1-CB 4.13Å; L200-E253 HydrophobicContact CD1-CG 4.48Å; L200-E253 HydrophobicContact CD2-CG 4.27Å; V248-E253 HydrophobicContact CG2-CG 4.03Å; S250-E253 WeakPolarHBondContact CA-OE1 3.47Å; G251-E253 WeakPolarHBondContact CA-OE2 3.49Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 2.83Å; G251-E253 PolarHBondContact N-OE2 2.91Å; E253-R255 PolarHBondContact O-N 3.27Å; E253-Y256 PolarHBondContact O-N 3.39Å; E253-W273 HydrophobicContact CB-CD2 4.5Å; E253-W273 HydrophobicContact CB-CE3 3.57Å; E253-W273 HydrophobicContact CB-CZ3 4.14Å; E253-W273 HydrophobicContact CG-CE3 3.71Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å
254Q96.5Very high97.4Very high110 Ų11041.1 Ų41.151%0.51423%0.228SC..G310 helixtrans-67.9-16.8-179.6-64.5-57.6-44.300114.4Q252 W273Q252-Q254 PolarHBondContact O-N 3.04Å; Q252-Q254 VanDerWaalsContact O-N 3.14Å; Q254-W273 PolarHBondContact NE2-O 2.89Å
255R97.6Very high97.4Very high102 Ų10242.3 Ų42.339%0.38524%0.235SC..G310 helixtrans-76.5-16.5173.8-64.8175.266.9-179.35.7112.1R218 D219 Q252 E253R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.41Å; D219-R255 PolarHBondContact N-O 2.59Å; D219-R255 WeakPolarHBondContact OD1-CB 3.35Å; D219-R255 WeakPolarHBondContact OD1-CG 3.31Å; D219-R255 IonicContact OD1-NE 2.7Å; D219-R255 PolarHBondContact OD1-NE 3.37Å; D219-R255 VanDerWaalsContact OD1-NE 3.15Å; D219-R255 IonicContact OD2-CZ 3.6Å; D219-R255 IonicContact OD2-NE 3.93Å; D219-R255 PolarHBondContact OD2-NE 2.88Å; D219-R255 IonicContact OD2-NH2 3.15Å; D219-R255 PolarHBondContact OD2-NH2 3.42Å; Q252-R255 WeakPolarHBondContact O-CB 3.48Å; Q252-R255 PolarHBondContact O-N 3.42Å; E253-R255 PolarHBondContact O-N 3.27Å
256Y98.2Very high97.3Very high9 Ų948.5 Ų48.54%0.03528%0.275CS..EExtended strand (participates in β ladder)trans-98.8133.2-176.5-67.9-99.4000111.2Q217 R218 Q223 V246 V248 Q252 E253Q217-Y256 CarbonylContact O-C 3.5Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.15Å; R218-Y256 HydrophobicContact CB-CD1 4.04Å; R218-Y256 HydrophobicContact CB-CE1 3.83Å; R218-Y256 WeakPolarHBondContact CD-OH 3.32Å; R218-Y256 HydrophobicContact CG-CD1 4.38Å; R218-Y256 HydrophobicContact CG-CE1 3.98Å; R218-Y256 HydrophobicContact CG-CE2 4.09Å; Q223-Y256 HydrophobicContact CG-CE1 4.43Å; V246-Y256 HydrophobicContact CG2-CD1 4.03Å; V246-Y256 HydrophobicContact CG2-CE1 4.44Å; V248-Y256 HydrophobicContact CB-CD2 4.03Å; V248-Y256 HydrophobicContact CB-CE2 3.7Å; V248-Y256 HydrophobicContact CG1-CD1 3.76Å; V248-Y256 HydrophobicContact CG1-CD2 3.61Å; V248-Y256 HydrophobicContact CG1-CE1 3.67Å; V248-Y256 HydrophobicContact CG1-CE2 3.55Å; V248-Y256 HydrophobicContact CG1-CG 3.71Å; Q252-Y256 HydrophobicContact CB-CE2 4.44Å; Q252-Y256 WeakPolarHBondContact O-CD2 3.3Å; E253-Y256 PolarHBondContact O-N 3.39Å
257T98.3Very high97.3Very high8 Ų855.4 Ų55.45%0.04930%0.304CS..EExtended strand (participates in β ladder)trans-125.6133.5175.243.60000110.6W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.16Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-T257 VanDerWaalsContact CE3-O 3.31Å; Q217-T257 PolarHBondContact N-O 3.37Å; Q217-T257 PolarHBondContact O-N 3.22Å; T257-H259 WeakPolarHBondContact CB-NE2 3.37Å; T257-H259 PolarHBondContact OG1-NE2 2.76Å; T257-T270 HydrophobicContact CG2-CG2 3.79Å; T257-L271 CarbonylContact C-O 3.52Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.49Å; T257-R272 HydrophobicContact CG2-CG 3.52Å
258C98.5Very high97.2Very high0 Ų055.4 Ų55.40%031%0.306CS..EExtended strand (participates in β ladder)trans-91.6131.6166.8174.80000109.7C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.46Å; C202-C258 VanDerWaalsContact CB-CB 3.46Å; C202-C258 WeakPolarHBondContact CB-SG 3.42Å; C202-C258 WeakPolarHBondContact SG-CB 3.46Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.05Å; T215-C258 CarbonylContact O-C 3.58Å; T215-C258 WeakPolarHBondContact O-CA 3.43Å; W216-C258 HydrophobicContact CD2-CB 4.2Å; W216-C258 HydrophobicContact CE3-CB 4.19Å; W216-C258 HydrophobicContact CH2-CB 4.08Å; W216-C258 HydrophobicContact CZ2-CB 4.08Å; W216-C258 HydrophobicContact CZ3-CB 4.12Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 2.85Å; C258-L271 PolarHBondContact O-N 3.35Å
259H98.4Very high97.3Very high34 Ų3458 Ų5816%0.15732%0.32CS..EExtended strand (participates in β ladder)trans-112.1128.6176.9-64.8-110.1000109.8L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.43Å; T215-H259 PolarHBondContact N-O 2.85Å; T215-H259 PolarHBondContact O-N 2.85Å; T215-H259 WeakPolarHBondContact OG1-CB 3.45Å; Q217-H259 PolarHBondContact OE1-NE2 3.29Å; T257-H259 WeakPolarHBondContact CB-NE2 3.37Å; T257-H259 PolarHBondContact OG1-NE2 2.76Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.1Å; H259-T270 PolarHBondContact CE1-OG1 3.32Å; H259-T270 PolarHBondContact ND1-OG1 3.22Å
260V98.7Very high97.3Very high0 Ų060 Ų600%033%0.331CS..EExtended strand (participates in β ladder)trans-121.8123.5-177.5-174.20000109.5P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.94Å; T186-V260 HydrophobicContact CG2-CB 4.32Å; T186-V260 HydrophobicContact CG2-CG1 4.08Å; T186-V260 HydrophobicContact CG2-CG2 3.97Å; I212-V260 HydrophobicContact CD1-CG1 4.06Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.48Å; L214-V260 HydrophobicContact CD1-CG1 4.18Å; L214-V260 HydrophobicContact CG-CG2 4.37Å; V260-L265 HydrophobicContact CG1-CD1 4.17Å; V260-P268 WeakPolarHBondContact O-CA 3.21Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.13Å; V260-L269 PolarHBondContact O-N 3.15Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å
261Q98.6Very high97.5Very high103 Ų10359 Ų5948%0.48132%0.321SS..EExtended strand (participates in β ladder)trans-119.7131173.8-54.1-176.99.600109.5I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 2.93Å; T213-Q261 PolarHBondContact N-O 3.48Å; T213-Q261 PolarHBondContact O-N 3.22Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
262H98.6Very high97.5Very high14 Ų1463.2 Ų63.27%0.06532%0.316CS..  trans-156.8145.4179.7-176.5-98.2000108D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.17Å; P184-H262 HydrophobicContact CG-CB 3.99Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.73Å; Y208-H262 PolarHBondContact O-CE1 3.14Å; P209-H262 PolarHBondContact O-NE2 3.41Å; E211-H262 PolarHBondContact O-CD2 2.78Å; E211-H262 VanDerWaalsContact O-CD2 3.27Å; I212-H262 HydrophobicContact CD1-CB 4.39Å; I212-H262 HydrophobicContact CG1-CB 4.13Å; H262-G264 PolarHBondContact ND1-N 3.3Å; H262-G264 PolarHBondContact O-N 2.71Å; H262-G264 VanDerWaalsContact O-N 3.16Å; H262-L265 HydrophobicContact CB-CD1 4Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 2.73Å
263E96.9Very high97.2Very high127 Ų12767.5 Ų67.559%0.59333%0.33SS*.THydrogen-bonded Turntrans-61.8-25.9-178.155.1152.8-129.700113.7T181 P209 L265T181-E263 HydrophobicContact CG2-CB 4.42Å; T181-E263 HydrophobicContact CG2-CG 3.59Å; T181-E263 WeakPolarHBondContact CG2-OE1 3.24Å; T181-E263 PolarHBondContact OG1-OE1 2.82Å; P209-E263 VanDerWaalsContact CD-CD 3.42Å; P209-E263 WeakPolarHBondContact CD-OE1 3.46Å; P209-E263 HydrophobicContact CG-CG 3.84Å; E263-L265 PolarHBondContact O-N 3.18Å
264G96.5Very high97.2Very high24 Ų2469.9 Ų69.925%0.24734%0.341CS..THydrogen-bonded Turntrans-73.5-9.9175.500000114.8H262H262-G264 PolarHBondContact ND1-N 3.3Å; H262-G264 PolarHBondContact O-N 2.71Å; H262-G264 VanDerWaalsContact O-N 3.16Å
265L97.9Very high97.3Very high26 Ų2667.7 Ų67.714%0.13633%0.332CS..SBendtrans-93.5125.9177.4-66.5170.3000109.5A183 P184 V260 H262 E263 K267 L269A183-L265 HydrophobicContact CB-CD2 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.89Å; P184-L265 HydrophobicContact CG-CD2 4.42Å; P184-L265 HydrophobicContact CG-CG 4.19Å; V260-L265 HydrophobicContact CG1-CD1 4.17Å; H262-L265 HydrophobicContact CB-CD1 4Å; H262-L265 HydrophobicContact CB-CG 4.18Å; H262-L265 WeakPolarHBondContact O-CB 3.37Å; H262-L265 PolarHBondContact O-N 2.73Å; E263-L265 PolarHBondContact O-N 3.18Å; L265-K267 WeakPolarHBondContact CB-O 2.97Å; L265-K267 PolarHBondContact O-N 3.33Å; L265-K267 VanDerWaalsContact O-N 3.16Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.7Å; L265-L269 HydrophobicContact CD2-CD2 4.45Å; L265-L269 HydrophobicContact CD2-CG 3.93Å
266P97Very high97.2Very high133 Ų13365.8 Ų65.886%0.86433%0.329SS*.SBendtrans-65.1-21.1176.727-34.8000112.5
267K97.3Very high97.2Very high150 Ų15069.2 Ų69.265%0.65235%0.347SS*.SBendtrans-153150.6172.954.4178.8177.2176.60109.3L265L265-K267 WeakPolarHBondContact CB-O 2.97Å; L265-K267 PolarHBondContact O-N 3.33Å; L265-K267 VanDerWaalsContact O-N 3.16Å
268P97.8Very high97.1Very high79 Ų7973 Ų7351%0.51337%0.365SS..  trans-52143.8173.7-27.836.1000112.3V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.21Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
269L98.1Very high97Very high55 Ų5577.9 Ų77.929%0.28839%0.39SS..EExtended strand (participates in β ladder)trans-94144.4174.1-61.9178000110.1T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.18Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.1Å; V260-L269 HydrophobicContact CB-CB 4.35Å; V260-L269 PolarHBondContact N-O 3.13Å; V260-L269 PolarHBondContact O-N 3.15Å; L265-L269 HydrophobicContact CD1-CD1 4.05Å; L265-L269 HydrophobicContact CD1-CG 3.92Å; L265-L269 HydrophobicContact CD2-CD1 3.7Å; L265-L269 HydrophobicContact CD2-CD2 4.45Å; L265-L269 HydrophobicContact CD2-CG 3.93Å
270T98Very high96.9Very high84 Ų8481 Ų8152%0.51541%0.406SS..EExtended strand (participates in β ladder)trans-122.9121.5170-59.20000108.1T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.79Å; C258-T270 CarbonylContact O-C 3.57Å; C258-T270 WeakPolarHBondContact O-CA 3.33Å; H259-T270 PolarHBondContact CE1-OG1 3.32Å; H259-T270 PolarHBondContact ND1-OG1 3.22Å
271L96.8Very high96.8Very high36 Ų3687.2 Ų87.219%0.18844%0.438CS..EExtended strand (participates in β ladder)trans-116.5143.7-175.1-60.6143.9000109.3T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.16Å; M188-L271 HydrophobicContact CG-CB 4.29Å; M188-L271 HydrophobicContact SD-CB 3.69Å; T257-L271 CarbonylContact C-O 3.52Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.49Å; C258-L271 HydrophobicContact CB-CB 4.27Å; C258-L271 PolarHBondContact N-O 2.85Å; C258-L271 PolarHBondContact O-N 3.35Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å
272R94.7Very high96.6Very high156 Ų15685.9 Ų85.959%0.58943%0.434SS*.  trans-130.2158.1169.5-69.3-173.1176.1140.33.6108.6T257T257-R272 HydrophobicContact CG2-CG 3.52Å
273W90.1Very high96.5Very high147 Ų14792.5 Ų92.556%0.55747%0.468SS*.  trans-720172.9-179.156.8000110.5M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CE-CB 3.57Å; H190-W273 HydrophobicContact CB-CD2 4.25Å; H190-W273 HydrophobicContact CB-CG 4.31Å; H190-W273 HydrophobicContact CB-CZ2 4.15Å; H190-W273 VanDerWaalsContact CB-NE1 3.35Å; H190-W273 AromaticContact CG-CE2 3.83Å; H190-W273 AromaticContact CG-CZ2 3.88Å; L200-W273 HydrophobicContact CD2-CB 4.06Å; L200-W273 HydrophobicContact CD2-CG 4.16Å; E253-W273 HydrophobicContact CB-CD2 4.5Å; E253-W273 HydrophobicContact CB-CE3 3.57Å; E253-W273 HydrophobicContact CB-CZ3 4.14Å; E253-W273 HydrophobicContact CG-CE3 3.71Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å; Q254-W273 PolarHBondContact NE2-O 2.89Å

Retrieved 273 of 273 residues in 215.4 ms (Link to these results)

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